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 1ed8_1_B DATA FIRST_RESID 501 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 501 T C 0.000 174.700 174.700 -0.001 0.000 1.109 501 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 501 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 502 P HA 0.190 nan 4.420 nan 0.000 0.258 502 P C 0.452 177.770 177.300 0.030 0.000 1.563 502 P CA 0.217 63.332 63.100 0.026 0.000 1.241 502 P CB 0.482 32.199 31.700 0.028 0.000 1.811 503 E N 2.360 122.569 120.200 0.015 0.000 2.110 503 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 503 E C 0.419 177.025 176.600 0.010 0.000 0.988 503 E CA 1.050 57.450 56.400 0.001 0.000 0.804 503 E CB -0.088 29.599 29.700 -0.021 0.000 0.745 503 E HN 0.444 nan 8.360 nan 0.000 0.458 504 M N 2.331 121.954 119.600 0.038 0.000 2.055 504 M HA 0.301 4.780 4.480 -0.003 0.000 0.347 504 M C -2.306 174.170 176.300 0.294 0.000 1.123 504 M CA -2.126 53.219 55.300 0.075 0.000 1.035 504 M CB 1.508 34.010 32.600 -0.164 0.000 1.484 504 M HN -0.146 nan 8.290 nan 0.000 0.428 505 P HA 0.271 nan 4.420 nan 0.000 0.279 505 P C -0.623 176.836 177.300 0.266 0.000 1.239 505 P CA -0.464 62.754 63.100 0.197 0.000 0.789 505 P CB 0.984 32.745 31.700 0.102 0.000 0.933 506 V N 1.071 121.020 119.914 0.058 0.000 3.193 506 V HA 0.496 4.615 4.120 -0.003 0.000 0.320 506 V C -0.056 176.066 176.094 0.045 0.000 1.112 506 V CA -1.210 61.072 62.300 -0.031 0.000 1.026 506 V CB 0.848 32.544 31.823 -0.212 0.000 1.128 506 V HN 0.248 nan 8.190 nan 0.000 0.452 507 L N 1.802 123.078 121.223 0.089 0.000 2.283 507 L HA 0.410 4.748 4.340 -0.003 0.000 0.287 507 L C 1.325 178.276 176.870 0.136 0.000 1.073 507 L CA -0.131 54.774 54.840 0.108 0.000 0.822 507 L CB 0.768 42.925 42.059 0.163 0.000 1.186 507 L HN 0.785 nan 8.230 nan 0.000 0.436 508 E N 2.059 122.275 120.200 0.026 0.000 2.170 508 E HA -0.008 4.341 4.350 -0.003 0.000 0.191 508 E C 0.321 176.881 176.600 -0.067 0.000 0.981 508 E CA 0.623 57.046 56.400 0.037 0.000 0.830 508 E CB 0.390 30.098 29.700 0.012 0.000 0.775 508 E HN 0.566 nan 8.360 nan 0.000 0.470 509 N N 0.151 118.663 118.700 -0.314 0.000 2.571 509 N HA 0.122 4.860 4.740 -0.003 0.000 0.286 509 N C -0.557 174.489 175.510 -0.773 0.000 1.138 509 N CA -0.106 52.584 53.050 -0.601 0.000 0.859 509 N CB 0.953 39.268 38.487 -0.287 0.000 1.414 509 N HN -0.099 nan 8.380 nan 0.000 0.529 510 R N 1.349 120.929 120.500 -1.533 0.000 2.652 510 R HA 0.294 4.633 4.340 -0.003 0.000 0.372 510 R C 0.169 176.212 176.300 -0.430 0.000 1.104 510 R CA -0.307 55.315 56.100 -0.797 0.000 1.072 510 R CB 0.995 31.062 30.300 -0.388 0.000 1.367 510 R HN 0.360 nan 8.270 nan 0.000 0.577 511 A N 1.075 123.658 122.820 -0.394 0.000 2.287 511 A HA 0.646 4.965 4.320 -0.003 0.000 0.273 511 A C 0.299 177.823 177.584 -0.100 0.000 1.091 511 A CA -0.442 51.522 52.037 -0.122 0.000 0.817 511 A CB 0.442 19.402 19.000 -0.066 0.000 1.069 511 A HN 0.347 nan 8.150 nan 0.000 0.492 512 A N 0.475 123.263 122.820 -0.053 0.000 2.566 512 A HA 0.209 4.528 4.320 -0.003 0.000 0.245 512 A C 1.053 178.606 177.584 -0.052 0.000 1.056 512 A CA 0.022 52.032 52.037 -0.045 0.000 0.757 512 A CB 0.033 19.015 19.000 -0.031 0.000 0.979 512 A HN 0.796 nan 8.150 nan 0.000 0.508 513 Q N 1.746 121.516 119.800 -0.051 0.000 2.167 513 Q HA -0.005 4.333 4.340 -0.003 0.000 0.202 513 Q C 1.250 177.227 176.000 -0.038 0.000 0.970 513 Q CA 1.769 57.542 55.803 -0.050 0.000 0.855 513 Q CB -0.079 28.630 28.738 -0.048 0.000 0.911 513 Q HN 0.971 nan 8.270 nan 0.000 0.438 514 G N -0.440 108.341 108.800 -0.031 0.000 3.400 514 G HA2 0.041 4.000 3.960 -0.003 0.000 0.167 514 G HA3 0.041 4.000 3.960 -0.003 0.000 0.167 514 G C -1.392 173.494 174.900 -0.023 0.000 1.196 514 G CA -0.255 44.830 45.100 -0.026 0.000 1.174 514 G HN 0.097 nan 8.290 nan 0.000 0.681 515 D N 1.635 122.024 120.400 -0.020 0.000 2.339 515 D HA 0.175 4.813 4.640 -0.003 0.000 0.241 515 D C 1.990 178.280 176.300 -0.017 0.000 1.183 515 D CA -0.599 53.390 54.000 -0.018 0.000 0.859 515 D CB 0.779 41.569 40.800 -0.016 0.000 1.067 515 D HN 0.416 nan 8.370 nan 0.000 0.484 516 I N 1.493 122.053 120.570 -0.018 0.000 2.700 516 I HA -0.159 4.009 4.170 -0.003 0.000 0.261 516 I C 1.323 177.432 176.117 -0.014 0.000 1.219 516 I CA 1.237 62.528 61.300 -0.016 0.000 1.463 516 I CB -0.555 37.435 38.000 -0.017 0.000 1.092 516 I HN 0.302 nan 8.210 nan 0.000 0.452 517 T N -1.449 113.097 114.554 -0.013 0.000 3.081 517 T HA 0.530 4.879 4.350 -0.003 0.000 0.250 517 T C 0.778 175.472 174.700 -0.011 0.000 1.100 517 T CA 0.141 62.234 62.100 -0.011 0.000 1.038 517 T CB -0.094 68.767 68.868 -0.011 0.000 0.962 517 T HN 0.416 nan 8.240 nan 0.000 0.516 518 A N 2.145 124.958 122.820 -0.012 0.000 2.306 518 A HA 0.737 5.055 4.320 -0.003 0.000 0.330 518 A C -2.722 174.855 177.584 -0.011 0.000 1.146 518 A CA -2.229 49.801 52.037 -0.011 0.000 0.827 518 A CB 0.348 19.341 19.000 -0.012 0.000 1.178 518 A HN 0.177 nan 8.150 nan 0.000 0.490 519 P HA 0.225 nan 4.420 nan 0.000 0.261 519 P C 1.004 178.297 177.300 -0.012 0.000 1.183 519 P CA 1.989 65.083 63.100 -0.010 0.000 0.761 519 P CB 0.433 32.128 31.700 -0.009 0.000 0.785 520 G N 3.031 111.824 108.800 -0.013 0.000 2.184 520 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.264 520 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.264 520 G C 1.253 176.142 174.900 -0.018 0.000 0.975 520 G CA 0.367 45.458 45.100 -0.015 0.000 0.642 520 G HN 0.745 nan 8.290 nan 0.000 0.536 521 G N 0.161 108.951 108.800 -0.017 0.000 2.484 521 G HA2 0.319 4.278 3.960 -0.003 0.000 0.218 521 G HA3 0.319 4.278 3.960 -0.003 0.000 0.218 521 G C 1.575 176.462 174.900 -0.022 0.000 1.130 521 G CA 1.845 46.933 45.100 -0.020 0.000 0.784 521 G HN 1.578 nan 8.290 nan 0.000 0.543 522 A N 0.057 122.865 122.820 -0.020 0.000 2.308 522 A HA 0.402 4.720 4.320 -0.003 0.000 0.217 522 A C 1.243 178.814 177.584 -0.022 0.000 1.216 522 A CA -0.465 51.560 52.037 -0.020 0.000 0.864 522 A CB 0.027 19.018 19.000 -0.015 0.000 0.902 522 A HN 0.332 nan 8.150 nan 0.000 0.499 523 R N -0.191 120.295 120.500 -0.024 0.000 2.679 523 R HA 0.261 4.599 4.340 -0.003 0.000 0.268 523 R C 0.583 176.858 176.300 -0.041 0.000 1.044 523 R CA 0.056 56.139 56.100 -0.028 0.000 1.105 523 R CB 0.429 30.712 30.300 -0.028 0.000 0.989 523 R HN 0.312 nan 8.270 nan 0.000 0.447 524 R N 1.317 121.791 120.500 -0.043 0.000 2.282 524 R HA 0.205 4.544 4.340 -0.003 0.000 0.195 524 R C 0.145 176.396 176.300 -0.082 0.000 0.909 524 R CA 0.190 56.247 56.100 -0.072 0.000 1.039 524 R CB 0.336 30.605 30.300 -0.053 0.000 1.015 524 R HN 0.384 nan 8.270 nan 0.000 0.513 525 L N 0.606 121.796 121.223 -0.055 0.000 2.322 525 L HA 0.241 4.580 4.340 -0.003 0.000 0.279 525 L C 1.398 178.240 176.870 -0.047 0.000 1.036 525 L CA -0.300 54.510 54.840 -0.051 0.000 0.807 525 L CB 1.915 43.956 42.059 -0.031 0.000 1.226 525 L HN 0.105 nan 8.230 nan 0.000 0.433 526 T N -2.191 112.334 114.554 -0.048 0.000 3.037 526 T HA 0.352 4.701 4.350 -0.003 0.000 0.252 526 T C 0.633 175.315 174.700 -0.029 0.000 1.073 526 T CA 0.349 62.425 62.100 -0.040 0.000 1.091 526 T CB 0.594 69.435 68.868 -0.044 0.000 0.935 526 T HN 0.754 nan 8.240 nan 0.000 0.488 527 G N 0.274 109.059 108.800 -0.025 0.000 2.490 527 G HA2 0.418 4.376 3.960 -0.003 0.000 0.308 527 G HA3 0.418 4.376 3.960 -0.003 0.000 0.308 527 G C -2.048 172.843 174.900 -0.015 0.000 1.286 527 G CA -0.791 44.298 45.100 -0.018 0.000 0.825 527 G HN 0.181 nan 8.290 nan 0.000 0.479 528 D N -0.324 120.069 120.400 -0.011 0.000 2.458 528 D HA 0.295 4.933 4.640 -0.003 0.000 0.243 528 D C 1.097 177.393 176.300 -0.006 0.000 1.146 528 D CA 0.267 54.263 54.000 -0.008 0.000 0.877 528 D CB 0.889 41.685 40.800 -0.006 0.000 1.176 528 D HN 0.191 nan 8.370 nan 0.000 0.461 529 Q N 1.976 121.774 119.800 -0.004 0.000 2.282 529 Q HA 0.013 4.351 4.340 -0.003 0.000 0.206 529 Q C 1.657 177.658 176.000 0.002 0.000 0.878 529 Q CA 0.193 55.995 55.803 -0.001 0.000 0.944 529 Q CB 0.303 29.042 28.738 0.002 0.000 1.100 529 Q HN 0.580 nan 8.270 nan 0.000 0.509 530 T N 1.656 116.210 114.554 0.000 0.000 2.592 530 T HA -0.263 4.085 4.350 -0.003 0.000 0.267 530 T C 1.866 176.566 174.700 -0.001 0.000 1.060 530 T CA 2.159 64.259 62.100 0.000 0.000 1.167 530 T CB -0.257 68.611 68.868 -0.001 0.000 0.863 530 T HN 0.443 nan 8.240 nan 0.000 0.431 531 A N 1.446 124.265 122.820 -0.002 0.000 1.908 531 A HA 0.120 4.438 4.320 -0.003 0.000 0.218 531 A C 2.691 180.275 177.584 -0.000 0.000 1.181 531 A CA 2.078 54.114 52.037 -0.002 0.000 0.627 531 A CB -1.218 17.780 19.000 -0.003 0.000 0.818 531 A HN 0.562 nan 8.150 nan 0.000 0.445 532 A N -0.524 122.297 122.820 0.003 0.000 1.902 532 A HA -0.050 4.269 4.320 -0.003 0.000 0.217 532 A C 2.178 179.769 177.584 0.012 0.000 1.181 532 A CA 1.493 53.536 52.037 0.010 0.000 0.623 532 A CB -0.511 18.496 19.000 0.012 0.000 0.818 532 A HN 0.452 nan 8.150 nan 0.000 0.443 533 L N -1.108 120.121 121.223 0.009 0.000 2.056 533 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 533 L C 2.830 179.697 176.870 -0.004 0.000 1.078 533 L CA 1.600 56.444 54.840 0.007 0.000 0.749 533 L CB -0.657 41.406 42.059 0.008 0.000 0.901 533 L HN 0.452 nan 8.230 nan 0.000 0.433 534 R N -0.057 120.439 120.500 -0.007 0.000 2.096 534 R HA -0.212 4.126 4.340 -0.003 0.000 0.240 534 R C 1.674 177.961 176.300 -0.022 0.000 1.139 534 R CA 1.854 57.946 56.100 -0.014 0.000 0.952 534 R CB -0.224 30.070 30.300 -0.011 0.000 0.854 534 R HN 0.349 nan 8.270 nan 0.000 0.436 535 D N -0.538 119.853 120.400 -0.016 0.000 2.350 535 D HA -0.040 4.599 4.640 -0.003 0.000 0.216 535 D C 1.094 177.375 176.300 -0.031 0.000 0.968 535 D CA 0.909 54.897 54.000 -0.020 0.000 0.894 535 D CB 0.129 40.926 40.800 -0.006 0.000 0.909 535 D HN 0.046 nan 8.370 nan 0.000 0.520 536 S N -0.525 115.157 115.700 -0.029 0.000 2.575 536 S HA 0.184 4.653 4.470 -0.003 0.000 0.215 536 S C 0.736 175.282 174.600 -0.090 0.000 0.966 536 S CA -0.196 57.974 58.200 -0.050 0.000 0.911 536 S CB 0.526 63.721 63.200 -0.008 0.000 0.780 536 S HN 0.168 nan 8.310 nan 0.000 0.514 537 L N 1.985 123.163 121.223 -0.076 0.000 2.262 537 L HA 0.528 4.866 4.340 -0.003 0.000 0.288 537 L C -0.028 176.774 176.870 -0.114 0.000 1.035 537 L CA -0.279 54.508 54.840 -0.088 0.000 0.820 537 L CB 1.323 43.348 42.059 -0.057 0.000 1.204 537 L HN 0.008 nan 8.230 nan 0.000 0.424 538 S N 0.797 116.398 115.700 -0.165 0.000 2.548 538 S HA 0.333 4.801 4.470 -0.003 0.000 0.276 538 S C -0.205 174.198 174.600 -0.328 0.000 1.129 538 S CA -0.758 57.325 58.200 -0.195 0.000 0.931 538 S CB 1.526 64.613 63.200 -0.189 0.000 1.068 538 S HN 0.716 nan 8.310 nan 0.000 0.480 539 D N 2.226 122.434 120.400 -0.320 0.000 2.340 539 D HA 0.232 4.871 4.640 -0.003 0.000 0.217 539 D C 0.312 176.417 176.300 -0.325 0.000 1.081 539 D CA -0.106 53.630 54.000 -0.440 0.000 0.842 539 D CB 0.172 40.885 40.800 -0.145 0.000 0.934 539 D HN 0.095 nan 8.370 nan 0.000 0.511 540 K N 1.285 121.548 120.400 -0.228 0.000 2.187 540 K HA 0.303 4.621 4.320 -0.003 0.000 0.247 540 K C -2.271 174.331 176.600 0.004 0.000 1.019 540 K CA -2.385 53.854 56.287 -0.079 0.000 0.893 540 K CB -0.464 31.993 32.500 -0.071 0.000 1.025 540 K HN 0.045 nan 8.250 nan 0.000 0.500 541 P HA 0.051 nan 4.420 nan 0.000 0.269 541 P C -1.096 176.255 177.300 0.086 0.000 1.209 541 P CA 0.021 63.201 63.100 0.135 0.000 0.776 541 P CB 0.593 32.329 31.700 0.061 0.000 0.876 542 A N 2.892 125.776 122.820 0.107 0.000 2.310 542 A HA 0.244 4.563 4.320 -0.003 0.000 0.299 542 A C 1.260 178.845 177.584 0.002 0.000 1.147 542 A CA -0.275 51.786 52.037 0.041 0.000 0.818 542 A CB 0.405 19.434 19.000 0.048 0.000 1.096 542 A HN 0.477 nan 8.150 nan 0.000 0.495 543 K N 0.883 121.271 120.400 -0.020 0.000 2.128 543 K HA 0.027 4.345 4.320 -0.003 0.000 0.202 543 K C -0.167 176.378 176.600 -0.093 0.000 1.050 543 K CA 0.885 57.156 56.287 -0.027 0.000 0.966 543 K CB 0.054 32.549 32.500 -0.009 0.000 0.759 543 K HN 0.835 nan 8.250 nan 0.000 0.454 544 N N -0.200 118.400 118.700 -0.167 0.000 2.405 544 N HA 0.369 5.107 4.740 -0.003 0.000 0.285 544 N C -0.941 174.416 175.510 -0.255 0.000 1.262 544 N CA -0.528 52.277 53.050 -0.408 0.000 0.773 544 N CB 2.273 40.255 38.487 -0.843 0.000 1.490 544 N HN -0.084 nan 8.380 nan 0.000 0.486 545 I N 1.403 121.811 120.570 -0.269 0.000 2.569 545 I HA 0.416 4.584 4.170 -0.003 0.000 0.290 545 I C -0.870 175.138 176.117 -0.181 0.000 1.088 545 I CA -0.562 60.680 61.300 -0.096 0.000 1.047 545 I CB 2.105 40.172 38.000 0.112 0.000 1.237 545 I HN 0.300 nan 8.210 nan 0.000 0.421 546 I N 7.059 127.562 120.570 -0.112 0.000 2.382 546 I HA 0.289 4.457 4.170 -0.003 0.000 0.285 546 I C -0.857 175.185 176.117 -0.125 0.000 1.007 546 I CA -0.643 60.582 61.300 -0.125 0.000 1.142 546 I CB 1.733 39.719 38.000 -0.023 0.000 1.289 546 I HN 0.283 nan 8.210 nan 0.000 0.453 547 L N 8.384 129.485 121.223 -0.203 0.000 2.262 547 L HA 0.517 4.855 4.340 -0.003 0.000 0.288 547 L C -1.011 175.757 176.870 -0.171 0.000 1.035 547 L CA -0.137 54.603 54.840 -0.165 0.000 0.820 547 L CB 0.818 42.805 42.059 -0.120 0.000 1.204 547 L HN 0.421 nan 8.230 nan 0.000 0.424 548 L N 6.661 127.784 121.223 -0.166 0.000 2.272 548 L HA 0.496 4.834 4.340 -0.003 0.000 0.289 548 L C -0.451 176.298 176.870 -0.202 0.000 1.032 548 L CA -0.116 54.627 54.840 -0.161 0.000 0.810 548 L CB 1.305 43.280 42.059 -0.141 0.000 1.205 548 L HN 0.408 nan 8.230 nan 0.000 0.422 549 I N 2.767 123.229 120.570 -0.180 0.000 2.330 549 I HA 0.366 4.535 4.170 -0.003 0.000 0.289 549 I C 0.714 176.748 176.117 -0.139 0.000 1.001 549 I CA -0.243 60.941 61.300 -0.193 0.000 1.193 549 I CB 1.433 39.317 38.000 -0.193 0.000 1.345 549 I HN 0.652 nan 8.210 nan 0.000 0.461 550 G N 5.069 113.772 108.800 -0.161 0.000 2.404 550 G HA2 0.116 4.075 3.960 -0.003 0.000 0.316 550 G HA3 0.116 4.075 3.960 -0.003 0.000 0.316 550 G C -0.152 174.668 174.900 -0.135 0.000 1.074 550 G CA -0.328 44.686 45.100 -0.143 0.000 0.989 550 G HN 0.607 nan 8.290 nan 0.000 0.430 551 D N 2.288 122.635 120.400 -0.088 0.000 2.412 551 D HA 0.274 4.913 4.640 -0.003 0.000 0.257 551 D C 1.473 177.688 176.300 -0.143 0.000 1.217 551 D CA 1.394 55.340 54.000 -0.090 0.000 0.897 551 D CB 0.697 41.510 40.800 0.021 0.000 1.132 551 D HN 0.787 nan 8.370 nan 0.000 0.493 552 G N 4.246 112.831 108.800 -0.357 0.000 2.153 552 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.252 552 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.252 552 G C 0.651 175.472 174.900 -0.131 0.000 0.994 552 G CA 0.379 45.298 45.100 -0.301 0.000 0.698 552 G HN 0.581 nan 8.290 nan 0.000 0.521 553 M N 2.013 121.519 119.600 -0.157 0.000 3.213 553 M HA 0.455 4.934 4.480 -0.003 0.000 0.275 553 M C 1.106 177.357 176.300 -0.082 0.000 1.424 553 M CA 0.458 55.693 55.300 -0.108 0.000 1.561 553 M CB -0.578 31.943 32.600 -0.132 0.000 1.109 553 M HN 0.272 nan 8.290 nan 0.000 0.552 554 G N 1.968 110.747 108.800 -0.034 0.000 2.563 554 G HA2 0.105 4.063 3.960 -0.003 0.000 0.283 554 G HA3 0.105 4.063 3.960 -0.003 0.000 0.283 554 G C -0.071 174.836 174.900 0.012 0.000 1.309 554 G CA -0.419 44.684 45.100 0.006 0.000 1.022 554 G HN 0.704 nan 8.290 nan 0.000 0.501 555 D N -0.975 119.443 120.400 0.031 0.000 2.178 555 D HA -0.110 4.529 4.640 -0.003 0.000 0.201 555 D C 2.524 178.845 176.300 0.035 0.000 0.980 555 D CA 1.561 55.581 54.000 0.033 0.000 0.842 555 D CB 0.175 41.000 40.800 0.042 0.000 0.948 555 D HN 0.259 nan 8.370 nan 0.000 0.472 556 S N -0.030 115.690 115.700 0.034 0.000 2.348 556 S HA -0.207 4.261 4.470 -0.003 0.000 0.221 556 S C 1.768 176.380 174.600 0.021 0.000 1.033 556 S CA 1.207 59.421 58.200 0.024 0.000 1.010 556 S CB -0.119 63.091 63.200 0.017 0.000 0.891 556 S HN 0.074 nan 8.310 nan 0.000 0.442 557 E N 1.205 121.413 120.200 0.014 0.000 2.077 557 E HA -0.039 4.309 4.350 -0.003 0.000 0.193 557 E C 1.915 178.536 176.600 0.035 0.000 0.989 557 E CA 1.172 57.575 56.400 0.006 0.000 0.800 557 E CB -0.401 29.286 29.700 -0.022 0.000 0.746 557 E HN 0.594 nan 8.360 nan 0.000 0.452 558 I N 0.502 121.095 120.570 0.039 0.000 2.226 558 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 558 I C 2.018 178.236 176.117 0.169 0.000 1.100 558 I CA 1.417 62.776 61.300 0.098 0.000 1.374 558 I CB -0.407 37.634 38.000 0.067 0.000 1.057 558 I HN 0.134 nan 8.210 nan 0.000 0.413 559 T N 0.766 115.380 114.554 0.099 0.000 2.674 559 T HA -0.154 4.195 4.350 -0.003 0.000 0.265 559 T C 2.096 176.848 174.700 0.087 0.000 1.039 559 T CA 1.447 63.595 62.100 0.081 0.000 1.150 559 T CB -0.423 68.475 68.868 0.050 0.000 0.864 559 T HN 0.465 nan 8.240 nan 0.000 0.427 560 A N 1.551 124.419 122.820 0.079 0.000 1.917 560 A HA 0.039 4.357 4.320 -0.003 0.000 0.219 560 A C 2.626 180.302 177.584 0.153 0.000 1.182 560 A CA 2.058 54.149 52.037 0.090 0.000 0.633 560 A CB -1.135 17.897 19.000 0.054 0.000 0.819 560 A HN 0.529 nan 8.150 nan 0.000 0.448 561 A N -0.628 122.302 122.820 0.183 0.000 1.873 561 A HA -0.128 4.190 4.320 -0.003 0.000 0.215 561 A C 2.262 180.037 177.584 0.318 0.000 1.186 561 A CA 1.626 53.837 52.037 0.290 0.000 0.616 561 A CB -0.503 18.667 19.000 0.284 0.000 0.823 561 A HN 0.549 nan 8.150 nan 0.000 0.442 562 R N -0.292 120.298 120.500 0.150 0.000 2.080 562 R HA -0.185 4.153 4.340 -0.003 0.000 0.236 562 R C 1.930 178.144 176.300 -0.144 0.000 1.137 562 R CA 1.861 57.745 56.100 -0.360 0.000 0.943 562 R CB -0.374 29.747 30.300 -0.299 0.000 0.846 562 R HN 0.514 nan 8.270 nan 0.000 0.431 563 N N -0.009 118.685 118.700 -0.009 0.000 2.036 563 N HA -0.240 4.499 4.740 -0.003 0.000 0.195 563 N C 1.511 177.049 175.510 0.047 0.000 1.037 563 N CA 1.624 54.684 53.050 0.017 0.000 0.855 563 N CB -0.735 37.786 38.487 0.055 0.000 1.033 563 N HN 0.315 nan 8.380 nan 0.000 0.423 564 Y N 0.830 121.156 120.300 0.043 0.000 2.114 564 Y HA -0.117 4.432 4.550 -0.003 0.000 0.284 564 Y C 2.244 178.202 175.900 0.097 0.000 1.143 564 Y CA 2.173 60.324 58.100 0.086 0.000 1.135 564 Y CB -0.406 38.149 38.460 0.158 0.000 0.980 564 Y HN 0.095 nan 8.280 nan 0.000 0.499 565 A N -0.685 122.288 122.820 0.255 0.000 1.935 565 A HA 0.012 4.330 4.320 -0.003 0.000 0.214 565 A C 1.808 179.400 177.584 0.013 0.000 1.178 565 A CA 1.417 53.585 52.037 0.219 0.000 0.640 565 A CB -0.154 19.101 19.000 0.425 0.000 0.825 565 A HN 0.503 nan 8.150 nan 0.000 0.447 566 E N -1.113 119.021 120.200 -0.111 0.000 2.511 566 E HA 0.331 4.680 4.350 -0.003 0.000 0.209 566 E C 0.700 177.231 176.600 -0.116 0.000 0.986 566 E CA 0.599 56.911 56.400 -0.146 0.000 0.974 566 E CB 0.612 30.122 29.700 -0.316 0.000 1.030 566 E HN 0.684 nan 8.360 nan 0.000 0.490 567 G N 1.185 109.920 108.800 -0.108 0.000 2.712 567 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.686 567 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.686 567 G C 0.813 175.672 174.900 -0.069 0.000 1.321 567 G CA -0.149 44.904 45.100 -0.080 0.000 0.813 567 G HN 0.196 nan 8.290 nan 0.000 0.599 568 A N 0.287 123.081 122.820 -0.044 0.000 1.903 568 A HA 0.166 4.484 4.320 -0.003 0.000 0.219 568 A C 2.678 180.245 177.584 -0.028 0.000 1.191 568 A CA 2.867 54.887 52.037 -0.029 0.000 0.638 568 A CB -0.724 18.266 19.000 -0.017 0.000 0.823 568 A HN 2.462 nan 8.150 nan 0.000 0.451 569 G N -1.125 107.658 108.800 -0.027 0.000 3.233 569 G HA2 0.425 4.383 3.960 -0.003 0.000 0.227 569 G HA3 0.425 4.383 3.960 -0.003 0.000 0.227 569 G C 0.689 175.582 174.900 -0.013 0.000 1.175 569 G CA 0.639 45.728 45.100 -0.018 0.000 0.781 569 G HN 0.762 nan 8.290 nan 0.000 0.542 570 G N -0.373 108.409 108.800 -0.031 0.000 2.508 570 G HA2 0.501 4.459 3.960 -0.003 0.000 0.278 570 G HA3 0.501 4.459 3.960 -0.003 0.000 0.278 570 G C -1.039 173.892 174.900 0.052 0.000 1.389 570 G CA -0.752 44.337 45.100 -0.018 0.000 1.050 570 G HN 0.373 nan 8.290 nan 0.000 0.522 571 F N -1.640 118.202 119.950 -0.181 0.000 2.635 571 F HA 0.540 5.065 4.527 -0.003 0.000 0.314 571 F C -1.858 173.870 175.800 -0.120 0.000 1.119 571 F CA -1.323 56.596 58.000 -0.135 0.000 1.000 571 F CB 1.364 40.332 39.000 -0.052 0.000 1.278 571 F HN 0.287 nan 8.300 nan 0.000 0.446 572 F N 5.644 125.280 119.950 -0.524 0.000 2.421 572 F HA 0.367 4.893 4.527 -0.003 0.000 0.358 572 F C 1.197 176.496 175.800 -0.836 0.000 1.115 572 F CA -0.462 57.245 58.000 -0.489 0.000 1.160 572 F CB 1.526 40.334 39.000 -0.321 0.000 1.123 572 F HN 0.534 nan 8.300 nan 0.000 0.508 573 K N 1.796 122.011 120.400 -0.307 0.000 2.281 573 K HA -0.093 4.225 4.320 -0.003 0.000 0.203 573 K C 1.950 178.425 176.600 -0.208 0.000 1.046 573 K CA 1.236 57.368 56.287 -0.259 0.000 0.938 573 K CB -0.106 32.381 32.500 -0.022 0.000 0.737 573 K HN 0.839 nan 8.250 nan 0.000 0.458 574 G N 0.431 109.122 108.800 -0.181 0.000 2.724 574 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.217 574 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.217 574 G C 1.401 176.191 174.900 -0.183 0.000 1.251 574 G CA -0.040 44.961 45.100 -0.166 0.000 0.867 574 G HN 0.069 nan 8.290 nan 0.000 0.590 575 I N 1.569 122.011 120.570 -0.213 0.000 2.145 575 I HA -0.193 3.975 4.170 -0.003 0.000 0.244 575 I C 1.759 177.811 176.117 -0.110 0.000 1.075 575 I CA 1.490 62.679 61.300 -0.185 0.000 1.332 575 I CB -0.117 37.713 38.000 -0.284 0.000 1.033 575 I HN 0.087 nan 8.210 nan 0.000 0.410 576 D N 0.556 120.874 120.400 -0.137 0.000 2.349 576 D HA 0.077 4.715 4.640 -0.003 0.000 0.215 576 D C 1.926 178.240 176.300 0.022 0.000 1.016 576 D CA 0.767 54.718 54.000 -0.081 0.000 0.870 576 D CB 0.219 40.936 40.800 -0.137 0.000 0.917 576 D HN 0.336 nan 8.370 nan 0.000 0.524 577 A N 0.144 122.930 122.820 -0.058 0.000 2.208 577 A HA 0.100 4.418 4.320 -0.003 0.000 0.209 577 A C 0.841 178.466 177.584 0.068 0.000 1.161 577 A CA -0.035 52.062 52.037 0.101 0.000 0.782 577 A CB -0.190 18.835 19.000 0.041 0.000 0.816 577 A HN 0.090 nan 8.150 nan 0.000 0.477 578 L N 1.002 122.248 121.223 0.039 0.000 2.360 578 L HA 0.226 4.564 4.340 -0.003 0.000 0.276 578 L C -1.032 175.897 176.870 0.097 0.000 1.121 578 L CA -1.178 53.704 54.840 0.069 0.000 0.845 578 L CB 0.700 42.785 42.059 0.043 0.000 1.143 578 L HN 0.108 nan 8.230 nan 0.000 0.452 579 P HA -0.061 nan 4.420 nan 0.000 0.222 579 P C 0.087 177.431 177.300 0.073 0.000 1.153 579 P CA 0.909 64.072 63.100 0.106 0.000 0.798 579 P CB 0.474 32.251 31.700 0.128 0.000 0.796 580 L N 0.627 121.890 121.223 0.066 0.000 2.296 580 L HA 0.420 4.758 4.340 -0.003 0.000 0.286 580 L C 0.348 177.232 176.870 0.024 0.000 1.023 580 L CA -0.392 54.470 54.840 0.037 0.000 0.812 580 L CB 1.775 43.849 42.059 0.024 0.000 1.223 580 L HN -0.104 nan 8.230 nan 0.000 0.421 581 T N -0.400 114.165 114.554 0.018 0.000 2.900 581 T HA 0.911 5.260 4.350 -0.003 0.000 0.295 581 T C -0.152 174.552 174.700 0.007 0.000 1.044 581 T CA -0.624 61.480 62.100 0.006 0.000 0.995 581 T CB 2.329 71.206 68.868 0.015 0.000 1.072 581 T HN 0.714 nan 8.240 nan 0.000 0.473 582 G N 0.601 109.397 108.800 -0.007 0.000 2.815 582 G HA2 0.628 4.586 3.960 -0.003 0.000 0.305 582 G HA3 0.628 4.586 3.960 -0.003 0.000 0.305 582 G C -2.102 172.803 174.900 0.009 0.000 1.277 582 G CA -0.957 44.150 45.100 0.012 0.000 0.795 582 G HN 0.719 nan 8.290 nan 0.000 0.528 583 Q N -0.518 119.314 119.800 0.053 0.000 2.305 583 Q HA 0.561 4.899 4.340 -0.003 0.000 0.271 583 Q C -1.468 174.656 176.000 0.206 0.000 1.046 583 Q CA -0.775 55.088 55.803 0.100 0.000 0.798 583 Q CB 2.546 31.344 28.738 0.101 0.000 1.286 583 Q HN 0.728 nan 8.270 nan 0.000 0.435 584 Y N -0.971 119.384 120.300 0.093 0.000 2.524 584 Y HA 0.871 5.419 4.550 -0.003 0.000 0.344 584 Y C -0.701 175.275 175.900 0.127 0.000 1.012 584 Y CA -1.779 56.386 58.100 0.108 0.000 1.068 584 Y CB 0.824 39.347 38.460 0.104 0.000 1.249 584 Y HN 0.562 nan 8.280 nan 0.000 0.468 585 T N 0.229 114.841 114.554 0.098 0.000 2.867 585 T HA 0.476 4.824 4.350 -0.003 0.000 0.282 585 T C -0.623 173.906 174.700 -0.285 0.000 1.000 585 T CA -0.351 61.706 62.100 -0.072 0.000 1.042 585 T CB 0.828 69.751 68.868 0.092 0.000 0.973 585 T HN 0.936 nan 8.240 nan 0.000 0.465 586 H N -0.687 118.325 119.070 -0.098 0.000 2.750 586 H HA 0.314 4.868 4.556 -0.003 0.000 0.252 586 H C -0.220 175.032 175.328 -0.126 0.000 1.176 586 H CA -1.183 54.744 56.048 -0.201 0.000 0.987 586 H CB -1.151 28.555 29.762 -0.093 0.000 1.810 586 H HN 0.721 nan 8.280 nan 0.000 0.630 587 Y N 0.597 120.835 120.300 -0.103 0.000 2.550 587 Y HA 0.517 5.066 4.550 -0.003 0.000 0.343 587 Y C 0.425 176.306 175.900 -0.031 0.000 1.245 587 Y CA -0.742 57.336 58.100 -0.037 0.000 1.462 587 Y CB 0.426 38.850 38.460 -0.060 0.000 1.340 587 Y HN 0.289 nan 8.280 nan 0.000 0.604 588 A N 3.451 126.328 122.820 0.094 0.000 2.624 588 A HA 0.847 5.165 4.320 -0.003 0.000 0.267 588 A C -0.968 176.659 177.584 0.072 0.000 1.282 588 A CA -1.161 50.883 52.037 0.013 0.000 0.934 588 A CB 0.631 19.635 19.000 0.008 0.000 1.510 588 A HN 0.806 nan 8.150 nan 0.000 0.477 589 L N 0.504 121.746 121.223 0.031 0.000 2.354 589 L HA 0.387 4.726 4.340 -0.003 0.000 0.269 589 L C -0.096 176.790 176.870 0.026 0.000 1.005 589 L CA -0.901 53.953 54.840 0.023 0.000 0.819 589 L CB 1.643 43.715 42.059 0.022 0.000 1.311 589 L HN 0.781 nan 8.230 nan 0.000 0.423 590 N N 2.151 120.842 118.700 -0.015 0.000 2.470 590 N HA 0.010 4.748 4.740 -0.003 0.000 0.268 590 N C 0.599 176.093 175.510 -0.026 0.000 1.136 590 N CA 0.108 53.149 53.050 -0.015 0.000 0.961 590 N CB 1.494 39.958 38.487 -0.039 0.000 1.067 590 N HN 0.674 nan 8.380 nan 0.000 0.468 591 K N 3.818 124.186 120.400 -0.053 0.000 2.074 591 K HA -0.191 4.128 4.320 -0.003 0.000 0.209 591 K C 1.131 177.648 176.600 -0.138 0.000 1.048 591 K CA 1.706 57.891 56.287 -0.171 0.000 0.926 591 K CB 0.218 32.432 32.500 -0.477 0.000 0.713 591 K HN 0.541 nan 8.250 nan 0.000 0.444 592 K N -0.625 119.716 120.400 -0.099 0.000 2.076 592 K HA -0.046 4.273 4.320 -0.003 0.000 0.204 592 K C 2.036 178.612 176.600 -0.039 0.000 1.051 592 K CA 1.694 57.941 56.287 -0.067 0.000 0.949 592 K CB -0.106 32.362 32.500 -0.054 0.000 0.726 592 K HN 0.290 nan 8.250 nan 0.000 0.443 593 T N -3.348 111.185 114.554 -0.035 0.000 3.014 593 T HA 0.253 4.601 4.350 -0.003 0.000 0.250 593 T C 1.605 176.295 174.700 -0.017 0.000 1.060 593 T CA 0.249 62.337 62.100 -0.021 0.000 1.040 593 T CB 0.433 69.289 68.868 -0.020 0.000 0.971 593 T HN 0.336 nan 8.240 nan 0.000 0.497 594 G N 1.553 110.337 108.800 -0.027 0.000 2.184 594 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.264 594 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.264 594 G C 0.021 174.909 174.900 -0.020 0.000 0.975 594 G CA 0.335 45.422 45.100 -0.021 0.000 0.642 594 G HN 0.665 nan 8.290 nan 0.000 0.536 595 K N 0.892 121.271 120.400 -0.036 0.000 2.098 595 K HA 0.473 4.791 4.320 -0.003 0.000 0.257 595 K C -2.372 174.160 176.600 -0.114 0.000 0.999 595 K CA -1.964 54.285 56.287 -0.063 0.000 0.924 595 K CB 0.870 33.335 32.500 -0.058 0.000 1.028 595 K HN -0.014 nan 8.250 nan 0.000 0.466 596 P HA -0.053 nan 4.420 nan 0.000 0.268 596 P C -1.054 175.934 177.300 -0.519 0.000 1.205 596 P CA 0.172 63.057 63.100 -0.357 0.000 0.771 596 P CB 0.431 31.756 31.700 -0.624 0.000 0.858 597 D N 1.837 122.033 120.400 -0.339 0.000 2.460 597 D HA 0.136 4.774 4.640 -0.003 0.000 0.232 597 D C 0.420 176.607 176.300 -0.188 0.000 1.079 597 D CA -0.529 53.319 54.000 -0.253 0.000 0.864 597 D CB 0.265 41.026 40.800 -0.066 0.000 1.048 597 D HN 0.243 nan 8.370 nan 0.000 0.523 598 Y N 1.431 121.772 120.300 0.069 0.000 2.365 598 Y HA -0.090 4.458 4.550 -0.003 0.000 0.287 598 Y C 1.063 177.031 175.900 0.113 0.000 1.162 598 Y CA 0.492 58.637 58.100 0.076 0.000 1.260 598 Y CB -0.038 38.438 38.460 0.027 0.000 0.976 598 Y HN 0.136 nan 8.280 nan 0.000 0.548 599 V N 0.255 120.290 119.914 0.202 0.000 2.349 599 V HA 0.216 4.335 4.120 -0.003 0.000 0.284 599 V C 0.168 176.342 176.094 0.133 0.000 1.014 599 V CA -1.004 61.407 62.300 0.184 0.000 0.826 599 V CB 1.270 33.185 31.823 0.153 0.000 1.009 599 V HN 0.049 nan 8.190 nan 0.000 0.431 600 T N 3.195 117.849 114.554 0.166 0.000 2.849 600 T HA 0.336 4.685 4.350 -0.003 0.000 0.284 600 T C -0.153 174.588 174.700 0.069 0.000 1.004 600 T CA -0.430 61.733 62.100 0.105 0.000 1.021 600 T CB 0.965 69.917 68.868 0.139 0.000 1.013 600 T HN 0.930 nan 8.240 nan 0.000 0.527 601 D N 0.973 121.408 120.400 0.057 0.000 2.478 601 D HA 0.302 4.940 4.640 -0.003 0.000 0.263 601 D C 0.965 177.338 176.300 0.123 0.000 1.153 601 D CA -0.635 53.425 54.000 0.100 0.000 1.038 601 D CB 0.489 41.320 40.800 0.052 0.000 1.120 601 D HN 0.391 nan 8.370 nan 0.000 0.564 602 S N -0.767 115.055 115.700 0.203 0.000 2.453 602 S HA 0.027 4.495 4.470 -0.003 0.000 0.231 602 S C 1.702 176.315 174.600 0.022 0.000 1.005 602 S CA 0.766 59.079 58.200 0.188 0.000 0.949 602 S CB -0.249 63.098 63.200 0.245 0.000 0.774 602 S HN 0.642 nan 8.310 nan 0.000 0.510 603 A N 1.511 124.317 122.820 -0.024 0.000 1.903 603 A HA 0.442 4.760 4.320 -0.003 0.000 0.213 603 A C 2.322 179.781 177.584 -0.209 0.000 1.185 603 A CA 1.059 53.020 52.037 -0.128 0.000 0.628 603 A CB -0.978 17.955 19.000 -0.112 0.000 0.830 603 A HN 0.467 nan 8.150 nan 0.000 0.446 604 A N 0.626 123.343 122.820 -0.173 0.000 1.933 604 A HA -0.097 4.222 4.320 -0.003 0.000 0.218 604 A C 2.494 179.952 177.584 -0.209 0.000 1.175 604 A CA 2.369 54.281 52.037 -0.207 0.000 0.628 604 A CB -0.894 18.019 19.000 -0.144 0.000 0.814 604 A HN 0.867 nan 8.150 nan 0.000 0.444 605 S N 0.104 115.722 115.700 -0.137 0.000 2.371 605 S HA 0.111 4.579 4.470 -0.003 0.000 0.224 605 S C 2.102 176.438 174.600 -0.439 0.000 1.029 605 S CA 1.105 59.239 58.200 -0.111 0.000 0.978 605 S CB -0.669 62.602 63.200 0.117 0.000 0.833 605 S HN 0.855 nan 8.310 nan 0.000 0.466 606 A N 1.684 124.043 122.820 -0.768 0.000 1.969 606 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 606 A C 2.332 179.222 177.584 -1.156 0.000 1.169 606 A CA 1.833 52.824 52.037 -1.743 0.000 0.635 606 A CB -1.518 16.842 19.000 -1.067 0.000 0.810 606 A HN 0.535 nan 8.150 nan 0.000 0.445 607 T N 0.270 114.449 114.554 -0.625 0.000 2.746 607 T HA -0.046 4.302 4.350 -0.003 0.000 0.267 607 T C 2.226 176.678 174.700 -0.414 0.000 1.039 607 T CA 1.523 63.351 62.100 -0.455 0.000 1.142 607 T CB -0.393 68.271 68.868 -0.341 0.000 0.866 607 T HN 0.602 nan 8.240 nan 0.000 0.444 608 A N 1.386 123.995 122.820 -0.351 0.000 1.877 608 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 608 A C 2.150 179.688 177.584 -0.077 0.000 1.186 608 A CA 1.890 53.798 52.037 -0.215 0.000 0.620 608 A CB -1.092 17.818 19.000 -0.150 0.000 0.822 608 A HN 0.863 nan 8.150 nan 0.000 0.443 609 W N 0.987 122.276 121.300 -0.017 0.000 2.518 609 W HA 0.012 4.671 4.660 -0.003 0.000 0.273 609 W C 1.889 178.483 176.519 0.125 0.000 1.247 609 W CA 1.331 58.728 57.345 0.085 0.000 1.288 609 W CB -0.915 28.625 29.460 0.133 0.000 1.107 609 W HN 0.351 nan 8.180 nan 0.000 0.586 610 S N -0.329 115.266 115.700 -0.174 0.000 2.501 610 S HA 0.017 4.485 4.470 -0.003 0.000 0.220 610 S C 1.512 176.053 174.600 -0.097 0.000 0.997 610 S CA 1.033 59.218 58.200 -0.025 0.000 0.919 610 S CB -0.798 62.281 63.200 -0.201 0.000 0.778 610 S HN 0.406 nan 8.310 nan 0.000 0.523 611 T N -4.457 109.816 114.554 -0.469 0.000 2.993 611 T HA 0.502 4.850 4.350 -0.003 0.000 0.260 611 T C 1.517 175.309 174.700 -1.514 0.000 0.939 611 T CA 0.811 62.360 62.100 -0.919 0.000 0.886 611 T CB 0.041 68.642 68.868 -0.444 0.000 1.209 611 T HN 1.228 nan 8.240 nan 0.000 0.518 612 G N 0.855 109.086 108.800 -0.950 0.000 2.159 612 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.256 612 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.256 612 G C 0.053 174.828 174.900 -0.208 0.000 0.977 612 G CA 0.186 45.001 45.100 -0.475 0.000 0.652 612 G HN 1.285 nan 8.290 nan 0.000 0.531 613 V N 0.468 120.181 119.914 -0.335 0.000 2.604 613 V HA 0.707 4.826 4.120 -0.003 0.000 0.305 613 V C 0.114 176.061 176.094 -0.245 0.000 1.043 613 V CA -1.297 60.829 62.300 -0.290 0.000 0.888 613 V CB 1.621 33.158 31.823 -0.477 0.000 0.995 613 V HN 0.182 nan 8.190 nan 0.000 0.429 614 K N 2.994 123.283 120.400 -0.185 0.000 2.258 614 K HA 0.459 4.777 4.320 -0.003 0.000 0.264 614 K C -0.082 176.422 176.600 -0.160 0.000 1.007 614 K CA 0.076 56.257 56.287 -0.176 0.000 0.941 614 K CB 1.404 33.826 32.500 -0.131 0.000 0.966 614 K HN 0.884 nan 8.250 nan 0.000 0.480 615 T N 0.162 114.624 114.554 -0.153 0.000 2.671 615 T HA 0.441 4.790 4.350 -0.003 0.000 0.300 615 T C -1.508 173.136 174.700 -0.092 0.000 1.238 615 T CA -0.752 61.265 62.100 -0.138 0.000 1.020 615 T CB 0.386 69.099 68.868 -0.258 0.000 1.503 615 T HN 0.407 nan 8.240 nan 0.000 0.497 616 Y N 0.856 121.106 120.300 -0.083 0.000 2.335 616 Y HA 0.667 5.215 4.550 -0.003 0.000 0.323 616 Y C 0.486 176.355 175.900 -0.052 0.000 1.224 616 Y CA -1.415 56.647 58.100 -0.063 0.000 1.241 616 Y CB 0.015 38.440 38.460 -0.059 0.000 1.235 616 Y HN 0.360 nan 8.280 nan 0.000 0.492 617 N N 1.281 120.020 118.700 0.064 0.000 2.412 617 N HA 0.241 4.980 4.740 -0.003 0.000 0.258 617 N C 1.099 176.611 175.510 0.003 0.000 1.236 617 N CA 1.499 54.550 53.050 0.001 0.000 0.882 617 N CB 0.796 39.303 38.487 0.034 0.000 1.066 617 N HN 1.125 nan 8.380 nan 0.000 0.465 618 G N -0.037 108.712 108.800 -0.085 0.000 2.213 618 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.236 618 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.236 618 G C 0.224 175.021 174.900 -0.172 0.000 0.991 618 G CA 0.169 45.232 45.100 -0.061 0.000 0.629 618 G HN 0.909 nan 8.290 nan 0.000 0.517 619 A N 0.342 122.876 122.820 -0.478 0.000 2.388 619 A HA 0.741 5.059 4.320 -0.003 0.000 0.257 619 A C 0.114 177.500 177.584 -0.330 0.000 1.095 619 A CA 0.185 51.879 52.037 -0.572 0.000 0.791 619 A CB 0.438 18.691 19.000 -1.246 0.000 1.029 619 A HN 0.897 nan 8.150 nan 0.000 0.489 620 L N 2.028 123.120 121.223 -0.218 0.000 2.343 620 L HA 0.534 4.872 4.340 -0.003 0.000 0.278 620 L C 1.105 177.876 176.870 -0.166 0.000 0.996 620 L CA 0.028 54.751 54.840 -0.196 0.000 0.831 620 L CB 1.633 43.597 42.059 -0.158 0.000 1.232 620 L HN 1.194 nan 8.230 nan 0.000 0.413 621 G N 2.925 111.611 108.800 -0.189 0.000 2.225 621 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.267 621 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.267 621 G C -0.146 174.853 174.900 0.165 0.000 1.024 621 G CA 0.536 45.585 45.100 -0.084 0.000 0.784 621 G HN 0.720 nan 8.290 nan 0.000 0.507 622 V N -3.037 116.908 119.914 0.052 0.000 3.049 622 V HA 0.845 4.963 4.120 -0.003 0.000 0.309 622 V C -0.037 176.083 176.094 0.042 0.000 1.148 622 V CA -0.605 61.764 62.300 0.115 0.000 0.990 622 V CB 2.181 34.067 31.823 0.106 0.000 1.039 622 V HN 0.447 nan 8.190 nan 0.000 0.430 623 D N 2.682 123.166 120.400 0.139 0.000 2.478 623 D HA 0.276 4.915 4.640 -0.003 0.000 0.269 623 D C 1.399 177.760 176.300 0.102 0.000 1.232 623 D CA -0.158 53.878 54.000 0.059 0.000 1.059 623 D CB 0.716 41.569 40.800 0.089 0.000 1.104 623 D HN 0.858 nan 8.370 nan 0.000 0.566 624 I N -2.856 117.688 120.570 -0.043 0.000 2.756 624 I HA -0.132 4.036 4.170 -0.003 0.000 0.262 624 I C 0.750 176.758 176.117 -0.183 0.000 1.225 624 I CA 0.905 62.170 61.300 -0.058 0.000 1.472 624 I CB -0.524 37.365 38.000 -0.184 0.000 1.094 624 I HN 0.236 nan 8.210 nan 0.000 0.454 625 H N 2.114 121.249 119.070 0.108 0.000 2.533 625 H HA 0.208 4.763 4.556 -0.003 0.000 0.271 625 H C 0.246 175.619 175.328 0.075 0.000 1.000 625 H CA 0.270 56.357 56.048 0.065 0.000 1.149 625 H CB -0.243 29.554 29.762 0.058 0.000 1.375 625 H HN 0.548 nan 8.280 nan 0.000 0.582 626 E N 0.022 120.336 120.200 0.191 0.000 2.971 626 E HA -0.183 4.165 4.350 -0.003 0.000 0.278 626 E C 0.321 176.998 176.600 0.127 0.000 1.009 626 E CA 0.350 56.853 56.400 0.171 0.000 0.862 626 E CB -0.655 29.119 29.700 0.124 0.000 1.436 626 E HN 0.221 nan 8.360 nan 0.000 0.434 627 K N 1.921 122.406 120.400 0.142 0.000 2.183 627 K HA 0.169 4.487 4.320 -0.003 0.000 0.274 627 K C -0.488 176.119 176.600 0.012 0.000 1.009 627 K CA -0.431 55.887 56.287 0.052 0.000 0.888 627 K CB 0.916 33.450 32.500 0.057 0.000 1.078 627 K HN -0.112 nan 8.250 nan 0.000 0.459 628 D N 2.680 123.025 120.400 -0.091 0.000 2.414 628 D HA 0.095 4.733 4.640 -0.003 0.000 0.242 628 D C -0.120 175.996 176.300 -0.307 0.000 1.129 628 D CA 0.641 54.561 54.000 -0.132 0.000 0.885 628 D CB 0.402 41.017 40.800 -0.309 0.000 1.198 628 D HN 0.357 nan 8.370 nan 0.000 0.437 629 H N 0.957 120.006 119.070 -0.036 0.000 2.679 629 H HA 0.316 4.871 4.556 -0.002 0.000 0.360 629 H C -2.292 173.047 175.328 0.018 0.000 1.105 629 H CA -1.794 54.228 56.048 -0.043 0.000 1.196 629 H CB 1.925 31.637 29.762 -0.083 0.000 1.636 629 H HN 0.165 nan 8.280 nan 0.000 0.531 630 P HA -0.018 nan 4.420 nan 0.000 0.271 630 P C 0.297 177.670 177.300 0.121 0.000 1.216 630 P CA -0.135 63.036 63.100 0.118 0.000 0.776 630 P CB 0.573 32.319 31.700 0.077 0.000 0.881 631 T N -0.305 114.331 114.554 0.138 0.000 2.918 631 T HA 0.215 4.564 4.350 -0.003 0.000 0.283 631 T C 1.159 175.915 174.700 0.094 0.000 1.001 631 T CA -0.597 61.546 62.100 0.072 0.000 1.041 631 T CB 0.424 69.289 68.868 -0.005 0.000 1.028 631 T HN 0.177 nan 8.240 nan 0.000 0.511 632 I N 1.760 122.384 120.570 0.090 0.000 2.361 632 I HA -0.008 4.161 4.170 -0.003 0.000 0.251 632 I C 2.006 177.942 176.117 -0.302 0.000 1.133 632 I CA 1.158 62.388 61.300 -0.117 0.000 1.413 632 I CB -0.526 37.292 38.000 -0.304 0.000 1.073 632 I HN 0.807 nan 8.210 nan 0.000 0.424 633 L N 0.061 121.151 121.223 -0.221 0.000 2.027 633 L HA -0.191 4.148 4.340 -0.003 0.000 0.206 633 L C 2.363 179.225 176.870 -0.013 0.000 1.074 633 L CA 1.569 56.346 54.840 -0.105 0.000 0.745 633 L CB -0.495 41.605 42.059 0.068 0.000 0.898 633 L HN 0.237 nan 8.230 nan 0.000 0.433 634 E N -0.320 119.891 120.200 0.018 0.000 2.118 634 E HA -0.277 4.071 4.350 -0.003 0.000 0.195 634 E C 2.141 178.755 176.600 0.024 0.000 0.992 634 E CA 1.819 58.245 56.400 0.044 0.000 0.804 634 E CB -0.214 29.533 29.700 0.078 0.000 0.741 634 E HN 0.590 nan 8.360 nan 0.000 0.458 635 M N 0.265 119.865 119.600 0.000 0.000 2.200 635 M HA -0.075 4.403 4.480 -0.003 0.000 0.265 635 M C 2.485 178.768 176.300 -0.028 0.000 1.066 635 M CA 1.296 56.589 55.300 -0.013 0.000 1.127 635 M CB -0.119 32.468 32.600 -0.020 0.000 1.379 635 M HN 0.116 nan 8.290 nan 0.000 0.420 636 A N 0.410 123.201 122.820 -0.050 0.000 1.898 636 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 636 A C 2.188 179.791 177.584 0.033 0.000 1.181 636 A CA 1.503 53.534 52.037 -0.011 0.000 0.620 636 A CB -0.526 18.482 19.000 0.012 0.000 0.819 636 A HN 0.353 nan 8.150 nan 0.000 0.442 637 K N -0.424 120.000 120.400 0.040 0.000 1.987 637 K HA -0.193 4.125 4.320 -0.003 0.000 0.216 637 K C 2.238 178.859 176.600 0.035 0.000 1.051 637 K CA 1.438 57.754 56.287 0.049 0.000 0.942 637 K CB -0.409 32.121 32.500 0.049 0.000 0.722 637 K HN 0.410 nan 8.250 nan 0.000 0.444 638 A N 0.676 123.511 122.820 0.026 0.000 2.084 638 A HA -0.158 4.160 4.320 -0.003 0.000 0.221 638 A C 1.956 179.551 177.584 0.018 0.000 1.161 638 A CA 2.035 54.085 52.037 0.021 0.000 0.653 638 A CB -0.440 18.571 19.000 0.018 0.000 0.802 638 A HN 0.447 nan 8.150 nan 0.000 0.457 639 A N -2.284 120.546 122.820 0.017 0.000 2.345 639 A HA 0.457 4.776 4.320 -0.003 0.000 0.225 639 A C 1.631 179.230 177.584 0.025 0.000 1.243 639 A CA 1.010 53.056 52.037 0.015 0.000 0.875 639 A CB -0.691 18.312 19.000 0.005 0.000 0.929 639 A HN 1.861 nan 8.150 nan 0.000 0.502 640 G N -0.972 107.847 108.800 0.032 0.000 2.157 640 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.239 640 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.239 640 G C 0.098 175.032 174.900 0.057 0.000 0.982 640 G CA 0.232 45.355 45.100 0.039 0.000 0.650 640 G HN 0.404 nan 8.290 nan 0.000 0.527 641 L N 0.463 121.728 121.223 0.070 0.000 2.421 641 L HA 0.699 5.037 4.340 -0.003 0.000 0.263 641 L C 1.171 178.120 176.870 0.130 0.000 1.122 641 L CA -0.338 54.567 54.840 0.109 0.000 0.804 641 L CB 1.049 43.181 42.059 0.122 0.000 1.150 641 L HN 0.297 nan 8.230 nan 0.000 0.457 642 A N 0.923 123.847 122.820 0.174 0.000 2.340 642 A HA 0.595 4.913 4.320 -0.003 0.000 0.268 642 A C 0.029 177.741 177.584 0.214 0.000 1.100 642 A CA -0.233 51.893 52.037 0.147 0.000 0.803 642 A CB 0.470 19.533 19.000 0.106 0.000 1.043 642 A HN 0.750 nan 8.150 nan 0.000 0.488 643 T N -0.800 113.850 114.554 0.160 0.000 2.886 643 T HA 0.742 5.090 4.350 -0.003 0.000 0.292 643 T C -0.235 174.544 174.700 0.131 0.000 1.012 643 T CA -0.045 62.186 62.100 0.219 0.000 0.982 643 T CB 1.770 70.772 68.868 0.222 0.000 1.018 643 T HN 1.459 nan 8.240 nan 0.000 0.451 644 G N 1.156 110.029 108.800 0.123 0.000 2.638 644 G HA2 0.581 4.540 3.960 -0.003 0.000 0.302 644 G HA3 0.581 4.540 3.960 -0.003 0.000 0.302 644 G C -1.598 173.333 174.900 0.051 0.000 1.365 644 G CA -0.799 44.324 45.100 0.039 0.000 0.987 644 G HN 0.740 nan 8.290 nan 0.000 0.495 645 N N 0.785 119.515 118.700 0.050 0.000 2.549 645 N HA 0.535 5.273 4.740 -0.003 0.000 0.281 645 N C -1.280 174.253 175.510 0.038 0.000 1.084 645 N CA -0.235 52.853 53.050 0.063 0.000 0.862 645 N CB 2.012 40.554 38.487 0.091 0.000 1.333 645 N HN 0.263 nan 8.380 nan 0.000 0.523 646 V N 1.240 121.168 119.914 0.023 0.000 2.735 646 V HA 0.769 4.887 4.120 -0.003 0.000 0.310 646 V C -0.275 175.836 176.094 0.027 0.000 1.061 646 V CA -0.591 61.724 62.300 0.025 0.000 0.913 646 V CB 1.775 33.596 31.823 -0.003 0.000 1.005 646 V HN 0.655 nan 8.190 nan 0.000 0.428 647 S N 1.374 117.098 115.700 0.041 0.000 2.596 647 S HA 0.473 4.941 4.470 -0.003 0.000 0.270 647 S C 0.596 175.221 174.600 0.043 0.000 1.155 647 S CA 0.274 58.495 58.200 0.035 0.000 0.827 647 S CB 2.187 65.414 63.200 0.046 0.000 1.130 647 S HN 1.007 nan 8.310 nan 0.000 0.467 648 T N 0.152 114.722 114.554 0.028 0.000 3.081 648 T HA 0.550 4.898 4.350 -0.003 0.000 0.250 648 T C 0.787 175.515 174.700 0.046 0.000 1.100 648 T CA 0.427 62.546 62.100 0.032 0.000 1.038 648 T CB -0.066 68.802 68.868 0.000 0.000 0.962 648 T HN 0.806 nan 8.240 nan 0.000 0.516 649 A N 1.343 124.193 122.820 0.049 0.000 2.240 649 A HA 0.528 4.846 4.320 -0.003 0.000 0.292 649 A C 0.070 177.685 177.584 0.052 0.000 1.121 649 A CA -0.818 51.254 52.037 0.057 0.000 0.851 649 A CB 0.316 19.354 19.000 0.062 0.000 1.167 649 A HN 0.499 nan 8.150 nan 0.000 0.503 650 E N -0.259 119.973 120.200 0.053 0.000 2.415 650 E HA 0.075 4.423 4.350 -0.003 0.000 0.263 650 E C 0.301 176.885 176.600 -0.027 0.000 0.995 650 E CA -0.047 56.371 56.400 0.029 0.000 0.915 650 E CB 0.346 30.076 29.700 0.050 0.000 0.951 650 E HN 0.502 nan 8.360 nan 0.000 0.449 651 L N 2.854 124.065 121.223 -0.020 0.000 2.450 651 L HA -0.208 4.131 4.340 -0.003 0.000 0.224 651 L C 1.732 178.514 176.870 -0.145 0.000 1.149 651 L CA 0.942 55.758 54.840 -0.039 0.000 0.816 651 L CB -0.290 41.779 42.059 0.017 0.000 0.932 651 L HN 0.485 nan 8.230 nan 0.000 0.449 652 Q N -0.970 118.643 119.800 -0.312 0.000 2.425 652 Q HA 0.019 4.357 4.340 -0.003 0.000 0.204 652 Q C 0.407 176.086 176.000 -0.536 0.000 0.933 652 Q CA 0.117 55.570 55.803 -0.583 0.000 0.939 652 Q CB -0.064 27.954 28.738 -1.199 0.000 1.044 652 Q HN 0.263 nan 8.270 nan 0.000 0.513 653 D N -0.463 119.767 120.400 -0.284 0.000 2.378 653 D HA 0.104 4.743 4.640 -0.003 0.000 0.238 653 D C 0.971 177.248 176.300 -0.039 0.000 1.180 653 D CA 0.562 54.525 54.000 -0.061 0.000 0.895 653 D CB 0.850 41.672 40.800 0.035 0.000 1.192 653 D HN 0.134 nan 8.370 nan 0.000 0.438 654 A N 2.323 125.154 122.820 0.019 0.000 1.896 654 A HA -0.279 4.040 4.320 -0.003 0.000 0.220 654 A C 2.129 179.697 177.584 -0.028 0.000 1.206 654 A CA 2.766 54.797 52.037 -0.009 0.000 0.647 654 A CB -1.235 17.770 19.000 0.009 0.000 0.828 654 A HN 0.733 nan 8.150 nan 0.000 0.455 655 T N 0.495 115.071 114.554 0.036 0.000 2.607 655 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 655 T C -0.145 174.607 174.700 0.087 0.000 1.049 655 T CA 1.945 64.099 62.100 0.091 0.000 1.162 655 T CB -1.351 67.627 68.868 0.184 0.000 0.863 655 T HN 0.551 nan 8.240 nan 0.000 0.424 656 P HA 0.254 nan 4.420 nan 0.000 0.224 656 P C 1.337 178.635 177.300 -0.003 0.000 1.157 656 P CA 0.886 64.019 63.100 0.055 0.000 0.799 656 P CB -0.218 31.505 31.700 0.039 0.000 0.809 657 A N 0.897 123.685 122.820 -0.053 0.000 1.972 657 A HA -0.018 4.300 4.320 -0.003 0.000 0.219 657 A C 2.369 179.875 177.584 -0.131 0.000 1.169 657 A CA 1.805 53.782 52.037 -0.101 0.000 0.635 657 A CB -1.528 17.393 19.000 -0.131 0.000 0.810 657 A HN 0.204 nan 8.150 nan 0.000 0.446 658 A N -0.489 122.243 122.820 -0.146 0.000 2.125 658 A HA 0.032 4.350 4.320 -0.003 0.000 0.219 658 A C 1.965 179.426 177.584 -0.205 0.000 1.156 658 A CA 1.270 53.175 52.037 -0.221 0.000 0.671 658 A CB -0.478 18.339 19.000 -0.306 0.000 0.794 658 A HN 0.491 nan 8.150 nan 0.000 0.459 659 L N -0.774 120.391 121.223 -0.095 0.000 2.418 659 L HA -0.017 4.322 4.340 -0.003 0.000 0.218 659 L C 1.787 178.618 176.870 -0.065 0.000 1.125 659 L CA 0.940 55.761 54.840 -0.033 0.000 0.835 659 L CB 0.218 42.338 42.059 0.103 0.000 0.953 659 L HN 0.433 nan 8.230 nan 0.000 0.454 660 V N -5.428 114.421 119.914 -0.108 0.000 3.451 660 V HA 0.538 4.657 4.120 -0.003 0.000 0.288 660 V C 0.474 176.480 176.094 -0.147 0.000 1.502 660 V CA -0.060 62.191 62.300 -0.081 0.000 1.026 660 V CB 0.219 32.031 31.823 -0.018 0.000 0.840 660 V HN 0.066 nan 8.190 nan 0.000 0.437 661 A N 0.456 123.110 122.820 -0.277 0.000 2.365 661 A HA 0.848 5.167 4.320 -0.003 0.000 0.318 661 A C -0.889 176.401 177.584 -0.490 0.000 1.091 661 A CA -0.490 51.388 52.037 -0.265 0.000 0.763 661 A CB 0.922 19.838 19.000 -0.140 0.000 1.248 661 A HN 0.552 nan 8.150 nan 0.000 0.442 662 H N 1.906 120.955 119.070 -0.036 0.000 2.866 662 H HA 0.500 5.055 4.556 -0.003 0.000 0.287 662 H C -0.836 174.480 175.328 -0.020 0.000 1.106 662 H CA -0.392 55.637 56.048 -0.032 0.000 1.396 662 H CB 1.003 30.751 29.762 -0.023 0.000 1.469 662 H HN 0.667 nan 8.280 nan 0.000 0.500 663 V N -0.181 119.763 119.914 0.049 0.000 3.007 663 V HA 0.354 4.472 4.120 -0.003 0.000 0.311 663 V C 1.170 177.290 176.094 0.043 0.000 1.120 663 V CA -0.784 61.542 62.300 0.043 0.000 0.980 663 V CB 1.890 33.726 31.823 0.021 0.000 1.033 663 V HN 0.663 nan 8.190 nan 0.000 0.429 664 T N -1.706 112.894 114.554 0.076 0.000 3.085 664 T HA 0.179 4.527 4.350 -0.003 0.000 0.263 664 T C 0.739 175.524 174.700 0.142 0.000 1.127 664 T CA 0.935 63.119 62.100 0.139 0.000 1.103 664 T CB -0.099 68.857 68.868 0.147 0.000 0.921 664 T HN 1.262 nan 8.240 nan 0.000 0.510 665 S N 0.669 116.414 115.700 0.075 0.000 2.572 665 S HA 0.384 4.852 4.470 -0.003 0.000 0.274 665 S C 0.857 175.479 174.600 0.038 0.000 1.150 665 S CA -1.058 57.180 58.200 0.062 0.000 0.944 665 S CB 1.439 64.676 63.200 0.061 0.000 1.071 665 S HN 0.479 nan 8.310 nan 0.000 0.479 666 R N 3.181 123.697 120.500 0.027 0.000 2.285 666 R HA 0.067 4.405 4.340 -0.003 0.000 0.213 666 R C 0.948 177.331 176.300 0.138 0.000 1.068 666 R CA 0.966 57.100 56.100 0.057 0.000 1.004 666 R CB -0.337 29.990 30.300 0.045 0.000 0.873 666 R HN 0.473 nan 8.270 nan 0.000 0.467 667 K N 0.431 120.876 120.400 0.076 0.000 2.486 667 K HA 0.067 4.386 4.320 -0.003 0.000 0.194 667 K C 0.180 176.821 176.600 0.068 0.000 1.033 667 K CA 0.314 56.612 56.287 0.018 0.000 1.004 667 K CB 0.219 32.691 32.500 -0.048 0.000 0.798 667 K HN 0.161 nan 8.250 nan 0.000 0.495 668 c N 2.465 121.136 118.600 0.118 0.000 3.424 668 c HA 0.094 4.662 4.570 -0.003 0.000 0.577 668 c C 1.314 175.504 174.090 0.167 0.000 1.086 668 c CA -0.797 55.593 56.329 0.102 0.000 1.153 668 c CB -2.274 40.268 42.510 0.054 0.000 1.411 668 c HN 0.373 nan 8.230 nan 0.000 0.636 669 Y N 1.768 122.035 120.300 -0.055 0.000 2.097 669 Y HA 0.058 4.607 4.550 -0.003 0.000 0.282 669 Y C 1.869 177.703 175.900 -0.110 0.000 1.152 669 Y CA 1.713 59.766 58.100 -0.078 0.000 1.136 669 Y CB -0.684 37.735 38.460 -0.068 0.000 0.975 669 Y HN 0.524 nan 8.280 nan 0.000 0.498 670 G N -3.268 105.580 108.800 0.080 0.000 2.866 670 G HA2 0.383 4.341 3.960 -0.003 0.000 0.289 670 G HA3 0.383 4.341 3.960 -0.003 0.000 0.289 670 G C -2.205 172.691 174.900 -0.007 0.000 1.396 670 G CA -1.039 44.050 45.100 -0.018 0.000 0.848 670 G HN -0.231 nan 8.290 nan 0.000 0.515 671 P HA -0.195 nan 4.420 nan 0.000 0.216 671 P C 2.377 179.677 177.300 -0.001 0.000 1.157 671 P CA 2.799 65.894 63.100 -0.007 0.000 0.880 671 P CB 0.043 31.739 31.700 -0.006 0.000 0.791 672 S N -0.017 115.681 115.700 -0.003 0.000 2.359 672 S HA -0.252 4.216 4.470 -0.003 0.000 0.222 672 S C 2.183 176.779 174.600 -0.006 0.000 1.038 672 S CA 1.682 59.880 58.200 -0.005 0.000 1.051 672 S CB -1.746 61.450 63.200 -0.007 0.000 0.944 672 S HN 0.180 nan 8.310 nan 0.000 0.433 673 A N 1.647 124.463 122.820 -0.006 0.000 1.969 673 A HA 0.001 4.320 4.320 -0.003 0.000 0.218 673 A C 2.414 179.998 177.584 -0.000 0.000 1.169 673 A CA 1.949 53.978 52.037 -0.012 0.000 0.635 673 A CB -1.539 17.445 19.000 -0.026 0.000 0.810 673 A HN 0.608 nan 8.150 nan 0.000 0.445 674 T N 0.127 114.686 114.554 0.009 0.000 2.737 674 T HA -0.105 4.244 4.350 -0.003 0.000 0.265 674 T C 2.218 176.923 174.700 0.009 0.000 1.038 674 T CA 1.661 63.769 62.100 0.013 0.000 1.144 674 T CB -0.356 68.520 68.868 0.013 0.000 0.866 674 T HN 0.482 nan 8.240 nan 0.000 0.434 675 S N 0.860 116.563 115.700 0.005 0.000 2.400 675 S HA -0.129 4.339 4.470 -0.003 0.000 0.232 675 S C 2.016 176.617 174.600 0.002 0.000 1.025 675 S CA 1.136 59.339 58.200 0.004 0.000 0.993 675 S CB -0.189 63.013 63.200 0.003 0.000 0.808 675 S HN 0.565 nan 8.310 nan 0.000 0.478 676 E N 0.782 120.981 120.200 -0.001 0.000 2.030 676 E HA -0.063 4.286 4.350 -0.003 0.000 0.189 676 E C 1.855 178.454 176.600 -0.002 0.000 0.974 676 E CA 0.654 57.051 56.400 -0.004 0.000 0.807 676 E CB 0.085 29.779 29.700 -0.010 0.000 0.771 676 E HN 0.324 nan 8.360 nan 0.000 0.451 677 K N -0.476 119.923 120.400 -0.001 0.000 2.137 677 K HA 0.057 4.376 4.320 -0.003 0.000 0.202 677 K C 0.846 177.455 176.600 0.015 0.000 1.052 677 K CA 0.463 56.752 56.287 0.004 0.000 0.961 677 K CB 0.353 32.853 32.500 -0.001 0.000 0.741 677 K HN 0.114 nan 8.250 nan 0.000 0.452 678 c N 2.613 121.224 118.600 0.018 0.000 3.414 678 c HA 0.296 4.865 4.570 -0.003 0.000 0.208 678 c C -1.808 172.295 174.090 0.020 0.000 1.422 678 c CA -1.289 55.056 56.329 0.026 0.000 1.437 678 c CB 0.542 43.072 42.510 0.033 0.000 1.850 678 c HN 0.177 nan 8.230 nan 0.000 0.481 679 P HA -0.147 nan 4.420 nan 0.000 0.216 679 P C 1.773 179.081 177.300 0.014 0.000 1.157 679 P CA 2.012 65.119 63.100 0.011 0.000 0.880 679 P CB 0.110 31.815 31.700 0.008 0.000 0.791 680 G N -1.326 107.484 108.800 0.016 0.000 2.501 680 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.220 680 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.220 680 G C 1.172 176.084 174.900 0.020 0.000 1.114 680 G CA 0.831 45.941 45.100 0.017 0.000 0.757 680 G HN 0.368 nan 8.290 nan 0.000 0.559 681 N N -0.049 118.666 118.700 0.024 0.000 2.282 681 N HA 0.328 5.067 4.740 -0.003 0.000 0.185 681 N C 0.996 176.519 175.510 0.022 0.000 1.099 681 N CA 0.067 53.134 53.050 0.027 0.000 0.878 681 N CB 0.417 38.924 38.487 0.034 0.000 0.993 681 N HN 0.269 nan 8.380 nan 0.000 0.481 682 A N 0.958 123.789 122.820 0.018 0.000 2.567 682 A HA -0.025 4.294 4.320 -0.003 0.000 0.240 682 A C 1.282 178.877 177.584 0.018 0.000 1.053 682 A CA -0.173 51.873 52.037 0.016 0.000 0.755 682 A CB 0.087 19.095 19.000 0.013 0.000 0.978 682 A HN 0.233 nan 8.150 nan 0.000 0.507 683 L N 2.143 123.379 121.223 0.022 0.000 2.013 683 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 683 L C 2.703 179.587 176.870 0.023 0.000 1.073 683 L CA 2.770 57.627 54.840 0.028 0.000 0.753 683 L CB -0.722 41.361 42.059 0.039 0.000 0.890 683 L HN 0.911 nan 8.230 nan 0.000 0.432 684 E N -0.517 119.694 120.200 0.019 0.000 2.267 684 E HA -0.272 4.076 4.350 -0.003 0.000 0.197 684 E C 1.400 178.006 176.600 0.010 0.000 0.998 684 E CA 1.395 57.803 56.400 0.014 0.000 0.830 684 E CB -0.284 29.423 29.700 0.011 0.000 0.751 684 E HN 0.402 nan 8.360 nan 0.000 0.491 685 K N -0.490 119.916 120.400 0.010 0.000 2.397 685 K HA 0.247 4.566 4.320 -0.003 0.000 0.202 685 K C 0.767 177.372 176.600 0.008 0.000 1.022 685 K CA 0.539 56.831 56.287 0.008 0.000 1.141 685 K CB 0.849 33.354 32.500 0.008 0.000 0.857 685 K HN 0.309 nan 8.250 nan 0.000 0.514 686 G N -0.224 108.582 108.800 0.010 0.000 2.175 686 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.244 686 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.244 686 G C 0.522 175.430 174.900 0.012 0.000 0.982 686 G CA -0.305 44.801 45.100 0.009 0.000 0.641 686 G HN 0.511 nan 8.290 nan 0.000 0.527 687 G N -0.449 108.361 108.800 0.015 0.000 2.667 687 G HA2 0.448 4.407 3.960 -0.003 0.000 0.250 687 G HA3 0.448 4.407 3.960 -0.003 0.000 0.250 687 G C 0.802 175.716 174.900 0.024 0.000 1.212 687 G CA 0.329 45.441 45.100 0.018 0.000 0.874 687 G HN 0.337 nan 8.290 nan 0.000 0.561 688 K N -0.168 120.248 120.400 0.027 0.000 2.439 688 K HA 0.259 4.577 4.320 -0.003 0.000 0.197 688 K C 1.309 177.932 176.600 0.039 0.000 1.041 688 K CA 0.852 57.161 56.287 0.035 0.000 0.970 688 K CB -0.057 32.467 32.500 0.041 0.000 0.773 688 K HN 0.998 nan 8.250 nan 0.000 0.479 689 G N 0.452 109.271 108.800 0.031 0.000 2.566 689 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.599 689 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.599 689 G C -0.405 174.501 174.900 0.010 0.000 1.292 689 G CA -0.493 44.620 45.100 0.021 0.000 0.922 689 G HN 0.214 nan 8.290 nan 0.000 0.514 690 S N -0.921 114.774 115.700 -0.009 0.000 2.608 690 S HA 0.516 4.985 4.470 -0.003 0.000 0.261 690 S C 1.843 176.412 174.600 -0.052 0.000 1.314 690 S CA 0.178 58.364 58.200 -0.023 0.000 0.992 690 S CB 0.926 64.107 63.200 -0.032 0.000 0.935 690 S HN 0.975 nan 8.310 nan 0.000 0.564 691 I N 1.089 121.620 120.570 -0.066 0.000 2.151 691 I HA -0.233 3.936 4.170 -0.003 0.000 0.243 691 I C 2.701 178.721 176.117 -0.161 0.000 1.080 691 I CA 1.884 63.118 61.300 -0.111 0.000 1.339 691 I CB -0.965 36.949 38.000 -0.144 0.000 1.039 691 I HN 0.767 nan 8.210 nan 0.000 0.409 692 T N -0.220 114.196 114.554 -0.230 0.000 2.746 692 T HA -0.180 4.168 4.350 -0.003 0.000 0.267 692 T C 1.731 176.270 174.700 -0.268 0.000 1.039 692 T CA 1.373 63.260 62.100 -0.355 0.000 1.142 692 T CB -0.268 68.242 68.868 -0.596 0.000 0.866 692 T HN 0.425 nan 8.240 nan 0.000 0.444 693 E N 1.030 121.124 120.200 -0.177 0.000 2.072 693 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 693 E C 2.509 179.066 176.600 -0.071 0.000 0.985 693 E CA 0.784 57.115 56.400 -0.115 0.000 0.801 693 E CB -0.099 29.567 29.700 -0.055 0.000 0.750 693 E HN 0.536 nan 8.360 nan 0.000 0.452 694 Q N 0.451 120.220 119.800 -0.051 0.000 2.224 694 Q HA -0.122 4.216 4.340 -0.003 0.000 0.203 694 Q C 2.340 178.330 176.000 -0.016 0.000 0.970 694 Q CA 0.676 56.474 55.803 -0.009 0.000 0.865 694 Q CB -0.046 28.700 28.738 0.012 0.000 0.922 694 Q HN 0.322 nan 8.270 nan 0.000 0.445 695 L N 0.303 121.489 121.223 -0.061 0.000 2.056 695 L HA -0.171 4.168 4.340 -0.003 0.000 0.207 695 L C 2.011 178.874 176.870 -0.012 0.000 1.078 695 L CA 0.994 55.809 54.840 -0.041 0.000 0.749 695 L CB -0.092 41.920 42.059 -0.078 0.000 0.901 695 L HN 0.218 nan 8.230 nan 0.000 0.433 696 L N 0.171 121.353 121.223 -0.069 0.000 2.079 696 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 696 L C 2.328 179.248 176.870 0.083 0.000 1.081 696 L CA 1.200 56.000 54.840 -0.066 0.000 0.752 696 L CB -0.790 41.161 42.059 -0.181 0.000 0.896 696 L HN 0.423 nan 8.230 nan 0.000 0.433 697 N N 0.244 118.969 118.700 0.042 0.000 2.171 697 N HA -0.099 4.640 4.740 -0.003 0.000 0.184 697 N C 1.922 177.485 175.510 0.088 0.000 1.021 697 N CA 1.386 54.478 53.050 0.070 0.000 0.854 697 N CB -0.308 38.217 38.487 0.063 0.000 0.994 697 N HN 0.268 nan 8.380 nan 0.000 0.426 698 A N 0.945 123.814 122.820 0.082 0.000 1.986 698 A HA -0.132 4.187 4.320 -0.003 0.000 0.220 698 A C 1.055 178.697 177.584 0.096 0.000 1.171 698 A CA 1.009 53.096 52.037 0.084 0.000 0.640 698 A CB -0.552 18.491 19.000 0.071 0.000 0.811 698 A HN 0.422 nan 8.150 nan 0.000 0.451 699 R N -1.964 118.622 120.500 0.144 0.000 3.209 699 R HA -0.163 4.176 4.340 -0.003 0.000 0.252 699 R C 0.137 176.494 176.300 0.096 0.000 0.958 699 R CA 0.127 56.313 56.100 0.144 0.000 0.651 699 R CB -1.977 28.348 30.300 0.043 0.000 1.142 699 R HN 0.889 nan 8.270 nan 0.000 0.441 700 A N 0.659 123.557 122.820 0.129 0.000 2.346 700 A HA 0.140 4.458 4.320 -0.003 0.000 0.252 700 A C 1.062 178.688 177.584 0.069 0.000 1.089 700 A CA 0.051 52.147 52.037 0.098 0.000 0.797 700 A CB 0.296 19.363 19.000 0.112 0.000 1.047 700 A HN 0.534 nan 8.150 nan 0.000 0.494 701 D N -0.477 119.949 120.400 0.043 0.000 2.117 701 D HA -0.033 4.606 4.640 -0.003 0.000 0.198 701 D C 0.070 176.375 176.300 0.008 0.000 0.982 701 D CA 1.585 55.587 54.000 0.005 0.000 0.828 701 D CB -0.020 40.775 40.800 -0.007 0.000 0.967 701 D HN 0.184 nan 8.370 nan 0.000 0.464 702 V N 0.817 120.743 119.914 0.019 0.000 2.525 702 V HA 0.287 4.406 4.120 -0.003 0.000 0.299 702 V C -0.469 175.644 176.094 0.032 0.000 1.034 702 V CA -0.464 61.842 62.300 0.010 0.000 0.863 702 V CB 2.168 33.969 31.823 -0.037 0.000 0.999 702 V HN -0.113 nan 8.190 nan 0.000 0.423 703 T N 6.753 121.329 114.554 0.036 0.000 2.949 703 T HA 0.677 5.026 4.350 -0.003 0.000 0.300 703 T C -0.735 173.962 174.700 -0.005 0.000 0.988 703 T CA -0.325 61.792 62.100 0.028 0.000 0.993 703 T CB 0.864 69.755 68.868 0.039 0.000 0.984 703 T HN 0.365 nan 8.240 nan 0.000 0.442 704 L N 2.641 123.880 121.223 0.028 0.000 2.410 704 L HA 0.914 5.252 4.340 -0.003 0.000 0.270 704 L C 0.533 177.469 176.870 0.110 0.000 0.983 704 L CA -0.656 54.237 54.840 0.088 0.000 0.822 704 L CB 2.065 44.248 42.059 0.208 0.000 1.285 704 L HN 0.909 nan 8.230 nan 0.000 0.409 705 G N 1.298 110.163 108.800 0.110 0.000 2.367 705 G HA2 0.435 4.393 3.960 -0.003 0.000 0.272 705 G HA3 0.435 4.393 3.960 -0.003 0.000 0.272 705 G C -0.916 174.030 174.900 0.076 0.000 1.271 705 G CA 0.003 45.181 45.100 0.129 0.000 0.893 705 G HN 0.808 nan 8.290 nan 0.000 0.485 706 G N -2.074 106.764 108.800 0.064 0.000 2.736 706 G HA2 0.638 4.597 3.960 -0.003 0.000 0.229 706 G HA3 0.638 4.597 3.960 -0.003 0.000 0.229 706 G C 1.059 175.979 174.900 0.032 0.000 1.380 706 G CA 0.579 45.706 45.100 0.046 0.000 1.040 706 G HN 2.397 nan 8.290 nan 0.000 0.568 707 G N -1.906 106.930 108.800 0.061 0.000 2.171 707 G HA2 0.148 4.106 3.960 -0.003 0.000 0.238 707 G HA3 0.148 4.106 3.960 -0.003 0.000 0.238 707 G C 1.119 176.135 174.900 0.194 0.000 1.039 707 G CA 1.010 46.175 45.100 0.109 0.000 0.759 707 G HN 1.574 nan 8.290 nan 0.000 0.501 708 A N -0.023 122.852 122.820 0.090 0.000 1.933 708 A HA 0.015 4.333 4.320 -0.003 0.000 0.218 708 A C 2.206 179.912 177.584 0.204 0.000 1.175 708 A CA 2.456 54.533 52.037 0.067 0.000 0.628 708 A CB -0.376 18.598 19.000 -0.043 0.000 0.814 708 A HN 0.762 nan 8.150 nan 0.000 0.444 709 K N -0.858 119.627 120.400 0.141 0.000 2.052 709 K HA -0.226 4.093 4.320 -0.003 0.000 0.215 709 K C 1.869 178.541 176.600 0.120 0.000 1.053 709 K CA 2.204 58.560 56.287 0.115 0.000 0.934 709 K CB -0.472 32.082 32.500 0.091 0.000 0.717 709 K HN 0.436 nan 8.250 nan 0.000 0.450 710 T N 0.369 114.995 114.554 0.120 0.000 2.962 710 T HA -0.074 4.274 4.350 -0.003 0.000 0.270 710 T C 1.136 175.802 174.700 -0.056 0.000 1.088 710 T CA 0.964 63.072 62.100 0.015 0.000 1.127 710 T CB -0.216 68.616 68.868 -0.060 0.000 0.883 710 T HN 0.185 nan 8.240 nan 0.000 0.493 711 F N 1.186 121.110 119.950 -0.043 0.000 2.771 711 F HA 0.228 4.754 4.527 -0.003 0.000 0.299 711 F C 2.216 177.988 175.800 -0.046 0.000 1.177 711 F CA -0.035 57.925 58.000 -0.067 0.000 1.450 711 F CB -0.370 38.570 39.000 -0.101 0.000 1.114 711 F HN 0.137 nan 8.300 nan 0.000 0.587 712 A N -0.834 122.055 122.820 0.115 0.000 2.169 712 A HA 0.006 4.324 4.320 -0.003 0.000 0.212 712 A C 1.070 178.676 177.584 0.037 0.000 1.153 712 A CA 0.066 52.143 52.037 0.067 0.000 0.756 712 A CB -0.416 18.615 19.000 0.052 0.000 0.813 712 A HN 0.251 nan 8.150 nan 0.000 0.471 713 E N 0.863 121.072 120.200 0.016 0.000 2.404 713 E HA 0.283 4.631 4.350 -0.003 0.000 0.261 713 E C 0.030 176.632 176.600 0.004 0.000 1.074 713 E CA 0.448 56.847 56.400 -0.001 0.000 0.917 713 E CB 0.561 30.246 29.700 -0.024 0.000 0.965 713 E HN 0.443 nan 8.360 nan 0.000 0.433 714 T N -1.669 112.891 114.554 0.011 0.000 2.888 714 T HA 0.613 4.961 4.350 -0.003 0.000 0.284 714 T C -0.116 174.599 174.700 0.025 0.000 1.017 714 T CA -1.069 61.046 62.100 0.025 0.000 1.022 714 T CB 1.644 70.530 68.868 0.030 0.000 1.013 714 T HN 0.471 nan 8.240 nan 0.000 0.465 715 A N 2.044 124.891 122.820 0.046 0.000 2.462 715 A HA 0.471 4.789 4.320 -0.003 0.000 0.243 715 A C 1.526 179.137 177.584 0.046 0.000 1.076 715 A CA 0.028 52.098 52.037 0.055 0.000 0.773 715 A CB -0.136 18.926 19.000 0.104 0.000 1.010 715 A HN 1.206 nan 8.150 nan 0.000 0.493 716 T N -1.178 113.397 114.554 0.036 0.000 3.044 716 T HA 0.544 4.893 4.350 -0.003 0.000 0.250 716 T C 0.504 175.220 174.700 0.028 0.000 1.081 716 T CA 0.803 62.919 62.100 0.027 0.000 1.040 716 T CB -0.205 68.674 68.868 0.019 0.000 0.962 716 T HN 1.848 nan 8.240 nan 0.000 0.506 717 A N -0.641 122.202 122.820 0.039 0.000 2.536 717 A HA 0.798 5.117 4.320 -0.003 0.000 0.293 717 A C 0.255 177.871 177.584 0.054 0.000 1.119 717 A CA -0.247 51.810 52.037 0.033 0.000 0.654 717 A CB 0.587 19.603 19.000 0.025 0.000 1.291 717 A HN 1.553 nan 8.150 nan 0.000 0.439 718 G N -0.732 108.087 108.800 0.031 0.000 2.757 718 G HA2 0.059 4.018 3.960 -0.003 0.000 0.638 718 G HA3 0.059 4.018 3.960 -0.003 0.000 0.638 718 G C 0.522 175.388 174.900 -0.057 0.000 1.344 718 G CA 0.910 46.028 45.100 0.029 0.000 0.855 718 G HN 1.660 nan 8.290 nan 0.000 0.537 719 E N -0.864 119.203 120.200 -0.222 0.000 2.171 719 E HA -0.125 4.223 4.350 -0.003 0.000 0.197 719 E C 1.134 177.378 176.600 -0.593 0.000 0.997 719 E CA 1.816 57.865 56.400 -0.585 0.000 0.810 719 E CB -0.077 28.947 29.700 -1.126 0.000 0.738 719 E HN 0.567 nan 8.360 nan 0.000 0.467 720 W N 2.050 123.359 121.300 0.015 0.000 3.269 720 W HA 0.205 4.865 4.660 -0.001 0.000 0.413 720 W C 0.346 176.871 176.519 0.011 0.000 1.057 720 W CA -0.646 56.709 57.345 0.016 0.000 1.953 720 W CB -0.463 29.010 29.460 0.022 0.000 1.053 720 W HN 0.193 nan 8.180 nan 0.000 0.753 721 Q N 0.023 119.887 119.800 0.106 0.000 2.354 721 Q HA 0.116 4.455 4.340 -0.003 0.000 0.310 721 Q C 1.589 177.634 176.000 0.075 0.000 1.104 721 Q CA 2.001 57.849 55.803 0.075 0.000 0.968 721 Q CB 0.473 29.225 28.738 0.025 0.000 1.251 721 Q HN 0.491 nan 8.270 nan 0.000 0.411 722 G N 2.364 111.202 108.800 0.064 0.000 2.205 722 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.269 722 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.269 722 G C -0.301 174.638 174.900 0.065 0.000 0.977 722 G CA 0.870 46.002 45.100 0.053 0.000 0.652 722 G HN 0.535 nan 8.290 nan 0.000 0.539 723 K N 0.837 121.296 120.400 0.098 0.000 2.095 723 K HA 0.558 4.876 4.320 -0.003 0.000 0.252 723 K C 0.851 177.499 176.600 0.080 0.000 0.977 723 K CA 0.028 56.375 56.287 0.100 0.000 0.900 723 K CB 1.020 33.611 32.500 0.152 0.000 1.060 723 K HN 0.380 nan 8.250 nan 0.000 0.449 724 T N -1.845 112.745 114.554 0.061 0.000 2.766 724 T HA 0.149 4.497 4.350 -0.003 0.000 0.295 724 T C 1.691 176.414 174.700 0.039 0.000 1.024 724 T CA -0.598 61.530 62.100 0.046 0.000 1.018 724 T CB 0.303 69.198 68.868 0.046 0.000 1.002 724 T HN 0.473 nan 8.240 nan 0.000 0.532 725 L N 0.025 121.263 121.223 0.026 0.000 2.131 725 L HA -0.041 4.298 4.340 -0.003 0.000 0.210 725 L C 3.154 180.083 176.870 0.099 0.000 1.092 725 L CA 1.433 56.277 54.840 0.007 0.000 0.759 725 L CB -0.703 41.282 42.059 -0.124 0.000 0.903 725 L HN 0.778 nan 8.230 nan 0.000 0.435 726 R N 0.613 121.198 120.500 0.141 0.000 2.075 726 R HA -0.161 4.178 4.340 -0.003 0.000 0.232 726 R C 2.168 178.465 176.300 -0.004 0.000 1.126 726 R CA 1.437 57.571 56.100 0.057 0.000 0.963 726 R CB 0.032 30.340 30.300 0.014 0.000 0.858 726 R HN 0.430 nan 8.270 nan 0.000 0.435 727 E N 0.119 120.328 120.200 0.014 0.000 2.047 727 E HA -0.277 4.072 4.350 -0.003 0.000 0.191 727 E C 2.027 178.622 176.600 -0.009 0.000 0.987 727 E CA 1.316 57.728 56.400 0.020 0.000 0.799 727 E CB -0.136 29.596 29.700 0.053 0.000 0.752 727 E HN 0.420 nan 8.360 nan 0.000 0.449 728 Q N 1.012 120.777 119.800 -0.058 0.000 2.152 728 Q HA -0.247 4.092 4.340 -0.003 0.000 0.206 728 Q C 2.085 177.900 176.000 -0.307 0.000 0.985 728 Q CA 1.665 57.287 55.803 -0.301 0.000 0.863 728 Q CB -0.153 28.357 28.738 -0.381 0.000 0.904 728 Q HN 0.241 nan 8.270 nan 0.000 0.422 729 A N 0.707 123.426 122.820 -0.168 0.000 1.835 729 A HA -0.259 4.059 4.320 -0.003 0.000 0.215 729 A C 1.998 179.615 177.584 0.054 0.000 1.199 729 A CA 1.747 53.714 52.037 -0.118 0.000 0.615 729 A CB -0.811 18.059 19.000 -0.218 0.000 0.838 729 A HN 0.572 nan 8.150 nan 0.000 0.444 730 Q N -0.742 119.065 119.800 0.012 0.000 2.096 730 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 730 Q C 2.342 178.374 176.000 0.053 0.000 0.982 730 Q CA 1.515 57.343 55.803 0.042 0.000 0.850 730 Q CB -0.438 28.309 28.738 0.016 0.000 0.901 730 Q HN 0.697 nan 8.270 nan 0.000 0.422 731 A N 1.031 123.874 122.820 0.039 0.000 1.986 731 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 731 A C 1.744 179.382 177.584 0.089 0.000 1.171 731 A CA 1.457 53.545 52.037 0.085 0.000 0.640 731 A CB -0.334 18.744 19.000 0.130 0.000 0.811 731 A HN 0.244 nan 8.150 nan 0.000 0.451 732 R N -1.772 118.741 120.500 0.023 0.000 2.317 732 R HA 0.264 4.603 4.340 -0.003 0.000 0.208 732 R C 1.251 177.547 176.300 -0.007 0.000 0.914 732 R CA 0.536 56.651 56.100 0.025 0.000 1.060 732 R CB 0.071 30.334 30.300 -0.062 0.000 1.015 732 R HN 0.669 nan 8.270 nan 0.000 0.498 733 G N -0.197 108.607 108.800 0.007 0.000 2.218 733 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.216 733 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.216 733 G C -0.192 174.642 174.900 -0.110 0.000 0.994 733 G CA -0.629 44.428 45.100 -0.070 0.000 0.637 733 G HN 0.239 nan 8.290 nan 0.000 0.505 734 Y N 2.505 122.771 120.300 -0.057 0.000 2.620 734 Y HA 0.332 4.880 4.550 -0.003 0.000 0.330 734 Y C 1.417 177.277 175.900 -0.066 0.000 1.186 734 Y CA 0.768 58.828 58.100 -0.066 0.000 1.467 734 Y CB 0.490 38.897 38.460 -0.087 0.000 1.262 734 Y HN 0.388 nan 8.280 nan 0.000 0.550 735 Q N 4.472 124.311 119.800 0.065 0.000 2.337 735 Q HA 0.417 4.755 4.340 -0.003 0.000 0.255 735 Q C -1.068 174.939 176.000 0.012 0.000 0.997 735 Q CA -0.317 55.500 55.803 0.023 0.000 0.925 735 Q CB 0.779 29.515 28.738 -0.004 0.000 1.212 735 Q HN 0.518 nan 8.270 nan 0.000 0.436 736 L N 3.234 124.441 121.223 -0.027 0.000 2.334 736 L HA 0.688 5.026 4.340 -0.003 0.000 0.277 736 L C 0.145 176.953 176.870 -0.103 0.000 1.075 736 L CA -1.145 53.633 54.840 -0.103 0.000 0.804 736 L CB 1.185 43.158 42.059 -0.142 0.000 1.174 736 L HN 0.533 nan 8.230 nan 0.000 0.438 737 V N -0.404 119.415 119.914 -0.157 0.000 3.049 737 V HA 0.662 4.780 4.120 -0.003 0.000 0.309 737 V C 0.050 176.007 176.094 -0.229 0.000 1.148 737 V CA -0.091 62.138 62.300 -0.119 0.000 0.990 737 V CB 2.026 33.837 31.823 -0.020 0.000 1.039 737 V HN 0.862 nan 8.190 nan 0.000 0.430 738 S N 0.170 115.816 115.700 -0.090 0.000 2.817 738 S HA 0.404 4.872 4.470 -0.003 0.000 0.262 738 S C -0.192 174.526 174.600 0.197 0.000 1.051 738 S CA 0.425 58.575 58.200 -0.083 0.000 1.185 738 S CB -0.341 62.815 63.200 -0.072 0.000 1.152 738 S HN 1.424 nan 8.310 nan 0.000 0.653 739 D N -0.433 120.147 120.400 0.300 0.000 2.677 739 D HA 0.704 5.342 4.640 -0.003 0.000 0.298 739 D C 0.943 177.351 176.300 0.179 0.000 1.250 739 D CA -0.232 53.923 54.000 0.258 0.000 0.888 739 D CB 0.819 41.687 40.800 0.112 0.000 1.397 739 D HN 0.018 nan 8.370 nan 0.000 0.461 740 A N 0.196 123.020 122.820 0.008 0.000 1.873 740 A HA 0.219 4.537 4.320 -0.003 0.000 0.215 740 A C 2.162 179.739 177.584 -0.012 0.000 1.186 740 A CA 2.521 54.519 52.037 -0.066 0.000 0.616 740 A CB -1.407 17.523 19.000 -0.116 0.000 0.823 740 A HN 0.788 nan 8.150 nan 0.000 0.442 741 A N 0.366 123.187 122.820 0.002 0.000 1.902 741 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 741 A C 2.466 180.061 177.584 0.018 0.000 1.181 741 A CA 2.335 54.374 52.037 0.004 0.000 0.623 741 A CB -1.018 17.984 19.000 0.003 0.000 0.818 741 A HN 0.792 nan 8.150 nan 0.000 0.443 742 S N 0.091 115.814 115.700 0.038 0.000 2.370 742 S HA -0.183 4.285 4.470 -0.003 0.000 0.226 742 S C 1.810 176.442 174.600 0.054 0.000 1.033 742 S CA 1.438 59.663 58.200 0.042 0.000 1.011 742 S CB -0.713 62.513 63.200 0.043 0.000 0.852 742 S HN 0.475 nan 8.310 nan 0.000 0.457 743 L N 2.554 123.833 121.223 0.093 0.000 2.083 743 L HA 0.003 4.342 4.340 -0.003 0.000 0.209 743 L C 1.711 178.600 176.870 0.031 0.000 1.083 743 L CA 1.743 56.641 54.840 0.097 0.000 0.752 743 L CB -1.223 40.917 42.059 0.135 0.000 0.899 743 L HN 0.114 nan 8.230 nan 0.000 0.433 744 N N -0.946 117.760 118.700 0.008 0.000 2.244 744 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 744 N C 1.908 177.416 175.510 -0.004 0.000 1.016 744 N CA 1.272 54.317 53.050 -0.008 0.000 0.866 744 N CB -0.212 38.266 38.487 -0.015 0.000 0.980 744 N HN 0.306 nan 8.380 nan 0.000 0.430 745 S N -0.186 115.515 115.700 0.003 0.000 2.383 745 S HA -0.042 4.426 4.470 -0.003 0.000 0.229 745 S C 0.549 175.148 174.600 -0.003 0.000 1.030 745 S CA 0.318 58.518 58.200 0.001 0.000 1.002 745 S CB -0.119 63.083 63.200 0.004 0.000 0.829 745 S HN 0.081 nan 8.310 nan 0.000 0.467 746 V N 3.052 122.965 119.914 -0.001 0.000 2.584 746 V HA -0.022 4.096 4.120 -0.003 0.000 0.303 746 V C 1.549 177.634 176.094 -0.015 0.000 1.035 746 V CA 1.106 63.402 62.300 -0.007 0.000 1.172 746 V CB 0.425 32.245 31.823 -0.005 0.000 0.896 746 V HN 0.617 nan 8.190 nan 0.000 0.486 747 T N 0.451 114.995 114.554 -0.016 0.000 2.990 747 T HA 0.236 4.585 4.350 -0.003 0.000 0.250 747 T C 0.289 174.975 174.700 -0.024 0.000 1.041 747 T CA 0.251 62.340 62.100 -0.018 0.000 1.010 747 T CB 0.154 69.014 68.868 -0.013 0.000 1.003 747 T HN 0.855 nan 8.240 nan 0.000 0.499 748 E N 0.077 120.261 120.200 -0.026 0.000 2.390 748 E HA 0.649 4.998 4.350 -0.003 0.000 0.280 748 E C -1.903 174.675 176.600 -0.037 0.000 0.992 748 E CA -1.569 54.811 56.400 -0.032 0.000 0.790 748 E CB 1.646 31.331 29.700 -0.026 0.000 1.248 748 E HN 0.199 nan 8.360 nan 0.000 0.447 749 A N 2.057 124.851 122.820 -0.044 0.000 2.437 749 A HA 0.729 5.048 4.320 -0.003 0.000 0.293 749 A C -1.228 176.327 177.584 -0.047 0.000 1.038 749 A CA -0.477 51.532 52.037 -0.047 0.000 0.708 749 A CB 0.941 19.910 19.000 -0.052 0.000 1.251 749 A HN 0.842 nan 8.150 nan 0.000 0.409 750 N N 0.520 119.189 118.700 -0.051 0.000 3.308 750 N HA 0.210 4.948 4.740 -0.003 0.000 0.276 750 N C 0.138 175.610 175.510 -0.064 0.000 1.533 750 N CA -0.669 52.354 53.050 -0.044 0.000 0.878 750 N CB 0.371 38.838 38.487 -0.033 0.000 1.566 750 N HN 0.170 nan 8.380 nan 0.000 0.546 751 Q N -0.624 119.146 119.800 -0.049 0.000 2.291 751 Q HA -0.061 4.278 4.340 -0.003 0.000 0.205 751 Q C 0.843 176.787 176.000 -0.094 0.000 0.970 751 Q CA 1.432 57.195 55.803 -0.067 0.000 0.876 751 Q CB -0.145 28.572 28.738 -0.035 0.000 0.935 751 Q HN 0.619 nan 8.270 nan 0.000 0.455 752 Q N 0.181 119.936 119.800 -0.075 0.000 2.123 752 Q HA 0.003 4.341 4.340 -0.003 0.000 0.196 752 Q C 0.467 176.407 176.000 -0.099 0.000 0.958 752 Q CA 0.868 56.628 55.803 -0.072 0.000 0.841 752 Q CB 0.087 28.798 28.738 -0.044 0.000 0.915 752 Q HN -0.005 nan 8.270 nan 0.000 0.455 753 K N 1.405 121.746 120.400 -0.099 0.000 2.954 753 K HA 0.269 4.588 4.320 -0.003 0.000 0.171 753 K C -2.628 173.900 176.600 -0.120 0.000 1.079 753 K CA -2.076 54.148 56.287 -0.104 0.000 0.908 753 K CB 1.465 33.929 32.500 -0.060 0.000 1.142 753 K HN -0.004 nan 8.250 nan 0.000 0.613 754 P HA -0.013 nan 4.420 nan 0.000 0.271 754 P C -0.738 176.535 177.300 -0.046 0.000 1.218 754 P CA -0.612 62.384 63.100 -0.172 0.000 0.780 754 P CB 0.931 32.405 31.700 -0.377 0.000 0.901 755 L N 3.898 125.134 121.223 0.022 0.000 2.295 755 L HA 0.524 4.862 4.340 -0.003 0.000 0.285 755 L C -0.907 176.010 176.870 0.079 0.000 1.035 755 L CA -0.623 54.243 54.840 0.044 0.000 0.806 755 L CB 0.789 42.852 42.059 0.006 0.000 1.214 755 L HN 0.200 nan 8.230 nan 0.000 0.426 756 L N 5.185 126.424 121.223 0.025 0.000 2.442 756 L HA 0.727 5.065 4.340 -0.003 0.000 0.261 756 L C -0.193 176.519 176.870 -0.263 0.000 1.000 756 L CA 0.001 54.778 54.840 -0.104 0.000 0.882 756 L CB 1.223 43.174 42.059 -0.180 0.000 1.207 756 L HN 0.698 nan 8.230 nan 0.000 0.443 757 G N 5.508 114.106 108.800 -0.337 0.000 2.320 757 G HA2 0.539 4.497 3.960 -0.003 0.000 0.300 757 G HA3 0.539 4.497 3.960 -0.003 0.000 0.300 757 G C -0.756 173.570 174.900 -0.957 0.000 1.126 757 G CA -0.426 44.232 45.100 -0.737 0.000 0.896 757 G HN 0.537 nan 8.290 nan 0.000 0.436 758 L N 3.357 124.020 121.223 -0.935 0.000 2.387 758 L HA 0.291 4.629 4.340 -0.003 0.000 0.259 758 L C -0.009 176.538 176.870 -0.538 0.000 1.050 758 L CA -0.660 53.789 54.840 -0.651 0.000 0.922 758 L CB 0.638 42.384 42.059 -0.521 0.000 1.280 758 L HN 0.503 nan 8.230 nan 0.000 0.449 759 F N 1.312 121.221 119.950 -0.069 0.000 2.804 759 F HA 0.400 4.926 4.527 -0.002 0.000 0.303 759 F C 1.201 176.983 175.800 -0.031 0.000 1.154 759 F CA -0.225 57.747 58.000 -0.047 0.000 1.401 759 F CB -0.022 38.955 39.000 -0.039 0.000 1.106 759 F HN 0.447 nan 8.300 nan 0.000 0.568 760 A N -0.799 122.059 122.820 0.064 0.000 2.583 760 A HA 0.395 4.713 4.320 -0.003 0.000 0.292 760 A C 0.053 177.656 177.584 0.032 0.000 1.045 760 A CA -0.725 51.348 52.037 0.060 0.000 0.672 760 A CB 0.326 19.377 19.000 0.085 0.000 1.283 760 A HN -0.069 nan 8.150 nan 0.000 0.419 761 D N 0.455 120.879 120.400 0.039 0.000 2.097 761 D HA 0.095 4.734 4.640 -0.003 0.000 0.197 761 D C 1.409 177.749 176.300 0.068 0.000 0.984 761 D CA 2.371 56.399 54.000 0.047 0.000 0.826 761 D CB 0.070 40.896 40.800 0.042 0.000 0.973 761 D HN 0.724 nan 8.370 nan 0.000 0.460 762 G N -0.101 108.739 108.800 0.067 0.000 3.341 762 G HA2 0.161 4.119 3.960 -0.003 0.000 0.177 762 G HA3 0.161 4.119 3.960 -0.003 0.000 0.177 762 G C 0.096 175.042 174.900 0.076 0.000 1.236 762 G CA -0.359 44.789 45.100 0.080 0.000 0.888 762 G HN -0.018 nan 8.290 nan 0.000 0.644 763 N N 0.553 119.296 118.700 0.072 0.000 2.503 763 N HA 0.270 5.009 4.740 -0.003 0.000 0.267 763 N C 0.206 175.752 175.510 0.060 0.000 1.214 763 N CA -0.014 53.076 53.050 0.066 0.000 0.959 763 N CB 0.996 39.521 38.487 0.063 0.000 1.142 763 N HN 0.272 nan 8.380 nan 0.000 0.455 764 M N 1.901 121.537 119.600 0.060 0.000 2.245 764 M HA 0.148 4.627 4.480 -0.003 0.000 0.330 764 M C -1.786 174.534 176.300 0.034 0.000 1.098 764 M CA -1.080 54.252 55.300 0.054 0.000 1.172 764 M CB 0.016 32.649 32.600 0.055 0.000 1.467 764 M HN 0.253 nan 8.290 nan 0.000 0.454 765 P HA 0.108 nan 4.420 nan 0.000 0.268 765 P C -0.682 176.626 177.300 0.012 0.000 1.205 765 P CA -0.420 62.694 63.100 0.024 0.000 0.771 765 P CB 0.143 31.858 31.700 0.025 0.000 0.858 766 V N 1.488 121.412 119.914 0.016 0.000 3.003 766 V HA 0.234 4.352 4.120 -0.003 0.000 0.305 766 V C 1.824 177.931 176.094 0.022 0.000 1.078 766 V CA -0.355 61.946 62.300 0.002 0.000 1.083 766 V CB 0.633 32.458 31.823 0.002 0.000 1.039 766 V HN 0.551 nan 8.190 nan 0.000 0.481 767 R N 1.363 121.854 120.500 -0.015 0.000 2.075 767 R HA 0.022 4.360 4.340 -0.003 0.000 0.232 767 R C -0.164 176.314 176.300 0.297 0.000 1.126 767 R CA 1.130 57.252 56.100 0.037 0.000 0.963 767 R CB 0.123 30.320 30.300 -0.170 0.000 0.858 767 R HN 0.754 nan 8.270 nan 0.000 0.435 768 W N 0.443 121.736 121.300 -0.012 0.000 2.761 768 W HA 0.490 5.148 4.660 -0.003 0.000 0.340 768 W C -0.651 175.856 176.519 -0.019 0.000 1.072 768 W CA -0.887 56.450 57.345 -0.013 0.000 1.215 768 W CB 0.692 30.138 29.460 -0.022 0.000 1.420 768 W HN -0.098 nan 8.180 nan 0.000 0.519 769 L N 1.685 123.028 121.223 0.200 0.000 2.303 769 L HA 1.059 5.397 4.340 -0.003 0.000 0.266 769 L C 0.522 177.430 176.870 0.063 0.000 1.011 769 L CA -0.971 53.931 54.840 0.103 0.000 0.818 769 L CB 1.995 44.091 42.059 0.060 0.000 1.326 769 L HN 0.533 nan 8.230 nan 0.000 0.435 770 G N 0.189 109.014 108.800 0.041 0.000 2.523 770 G HA2 0.530 4.488 3.960 -0.003 0.000 0.291 770 G HA3 0.530 4.488 3.960 -0.003 0.000 0.291 770 G C -3.202 171.708 174.900 0.016 0.000 1.450 770 G CA -0.624 44.488 45.100 0.021 0.000 0.790 770 G HN 0.288 nan 8.290 nan 0.000 0.496 771 P HA 0.274 nan 4.420 nan 0.000 0.274 771 P C -0.370 176.933 177.300 0.005 0.000 1.231 771 P CA -0.331 62.776 63.100 0.011 0.000 0.790 771 P CB 1.301 33.011 31.700 0.017 0.000 0.951 772 K N 1.309 121.706 120.400 -0.005 0.000 2.355 772 K HA 0.375 4.694 4.320 -0.003 0.000 0.270 772 K C 0.031 176.626 176.600 -0.008 0.000 1.003 772 K CA -0.493 55.778 56.287 -0.027 0.000 0.957 772 K CB 0.192 32.675 32.500 -0.028 0.000 0.939 772 K HN 0.535 nan 8.250 nan 0.000 0.482 773 A N 2.454 125.257 122.820 -0.028 0.000 2.445 773 A HA 0.272 4.590 4.320 -0.003 0.000 0.242 773 A C -0.119 177.494 177.584 0.048 0.000 1.075 773 A CA 0.129 52.188 52.037 0.036 0.000 0.777 773 A CB 0.039 19.086 19.000 0.079 0.000 1.013 773 A HN 0.850 nan 8.150 nan 0.000 0.493 774 T N -0.924 113.677 114.554 0.079 0.000 2.916 774 T HA 0.502 4.850 4.350 -0.003 0.000 0.292 774 T C -0.445 174.338 174.700 0.138 0.000 1.064 774 T CA -0.542 61.618 62.100 0.099 0.000 1.011 774 T CB 0.765 69.684 68.868 0.085 0.000 1.152 774 T HN 0.617 nan 8.240 nan 0.000 0.510 775 Y N 1.995 122.311 120.300 0.026 0.000 2.721 775 Y HA 0.080 4.628 4.550 -0.003 0.000 0.329 775 Y C 1.347 177.283 175.900 0.060 0.000 1.211 775 Y CA 0.974 59.075 58.100 0.002 0.000 1.512 775 Y CB -0.556 37.845 38.460 -0.097 0.000 1.249 775 Y HN 1.018 nan 8.280 nan 0.000 0.549 776 H N 1.739 120.490 119.070 -0.532 0.000 2.921 776 H HA -0.230 4.324 4.556 -0.003 0.000 0.281 776 H C 1.508 176.758 175.328 -0.129 0.000 1.165 776 H CA -0.018 55.807 56.048 -0.371 0.000 1.151 776 H CB -1.246 28.259 29.762 -0.429 0.000 1.311 776 H HN 0.988 nan 8.280 nan 0.000 0.361 777 G N 1.260 110.090 108.800 0.051 0.000 2.462 777 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.220 777 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.220 777 G C 1.611 176.534 174.900 0.038 0.000 1.121 777 G CA 0.944 46.077 45.100 0.055 0.000 0.758 777 G HN 0.709 nan 8.290 nan 0.000 0.559 778 N N 0.457 119.170 118.700 0.021 0.000 2.457 778 N HA 0.015 4.754 4.740 -0.003 0.000 0.180 778 N C 1.708 177.211 175.510 -0.012 0.000 1.050 778 N CA 0.716 53.770 53.050 0.007 0.000 0.906 778 N CB -0.047 38.439 38.487 -0.002 0.000 0.968 778 N HN 0.366 nan 8.380 nan 0.000 0.445 779 I N 1.100 121.655 120.570 -0.024 0.000 2.685 779 I HA -0.007 4.162 4.170 -0.003 0.000 0.251 779 I C 1.306 177.424 176.117 0.001 0.000 1.102 779 I CA 0.667 61.945 61.300 -0.036 0.000 1.442 779 I CB -0.071 37.872 38.000 -0.094 0.000 1.194 779 I HN -0.163 nan 8.210 nan 0.000 0.448 780 D N 1.311 121.727 120.400 0.027 0.000 2.347 780 D HA 0.048 4.686 4.640 -0.003 0.000 0.215 780 D C 0.383 176.705 176.300 0.037 0.000 0.976 780 D CA 0.769 54.795 54.000 0.043 0.000 0.884 780 D CB 0.194 41.039 40.800 0.074 0.000 0.915 780 D HN 0.327 nan 8.370 nan 0.000 0.526 781 K N 0.818 121.238 120.400 0.032 0.000 2.477 781 K HA 0.374 4.692 4.320 -0.003 0.000 0.255 781 K C -2.601 174.015 176.600 0.026 0.000 0.952 781 K CA -1.674 54.631 56.287 0.031 0.000 0.826 781 K CB 2.637 35.159 32.500 0.037 0.000 1.331 781 K HN -0.172 nan 8.250 nan 0.000 0.437 782 P HA 0.032 nan 4.420 nan 0.000 0.270 782 P C -0.740 176.576 177.300 0.027 0.000 1.223 782 P CA -0.315 62.797 63.100 0.021 0.000 0.785 782 P CB 0.501 32.211 31.700 0.018 0.000 0.923 783 A N 2.001 124.838 122.820 0.028 0.000 2.462 783 A HA 0.267 4.585 4.320 -0.003 0.000 0.243 783 A C 0.249 177.860 177.584 0.045 0.000 1.076 783 A CA -0.365 51.696 52.037 0.040 0.000 0.773 783 A CB -0.190 18.835 19.000 0.041 0.000 1.010 783 A HN 0.372 nan 8.150 nan 0.000 0.493 784 V N 2.590 122.541 119.914 0.061 0.000 2.498 784 V HA 0.367 4.485 4.120 -0.003 0.000 0.279 784 V C 0.567 176.720 176.094 0.098 0.000 1.048 784 V CA -0.016 62.322 62.300 0.063 0.000 0.967 784 V CB 1.337 33.191 31.823 0.051 0.000 0.988 784 V HN 0.918 nan 8.190 nan 0.000 0.473 785 T N 4.059 118.652 114.554 0.065 0.000 2.786 785 T HA 0.297 4.645 4.350 -0.003 0.000 0.283 785 T C -0.060 174.650 174.700 0.018 0.000 0.992 785 T CA -0.306 61.844 62.100 0.083 0.000 0.954 785 T CB 0.768 69.648 68.868 0.021 0.000 0.934 785 T HN 0.763 nan 8.240 nan 0.000 0.440 786 c N 3.150 121.753 118.600 0.004 0.000 2.676 786 c HA 0.449 5.017 4.570 -0.003 0.000 0.416 786 c C 1.199 175.134 174.090 -0.258 0.000 1.299 786 c CA -0.395 55.838 56.329 -0.160 0.000 2.048 786 c CB -0.290 42.033 42.510 -0.311 0.000 2.713 786 c HN 0.794 nan 8.230 nan 0.000 0.624 787 T N 4.218 118.655 114.554 -0.195 0.000 2.792 787 T HA 0.384 4.732 4.350 -0.003 0.000 0.280 787 T C -2.547 172.068 174.700 -0.141 0.000 0.990 787 T CA -0.583 61.419 62.100 -0.164 0.000 0.960 787 T CB 1.444 70.276 68.868 -0.059 0.000 0.939 787 T HN 0.427 nan 8.240 nan 0.000 0.439 788 P HA 0.109 nan 4.420 nan 0.000 0.268 788 P C -0.305 177.031 177.300 0.060 0.000 1.205 788 P CA -0.455 62.645 63.100 0.000 0.000 0.771 788 P CB 0.393 32.091 31.700 -0.004 0.000 0.858 789 N N 4.268 123.042 118.700 0.124 0.000 2.399 789 N HA 0.074 4.812 4.740 -0.003 0.000 0.259 789 N C -1.573 173.971 175.510 0.057 0.000 1.160 789 N CA -2.156 50.944 53.050 0.083 0.000 0.946 789 N CB 0.114 38.658 38.487 0.094 0.000 1.156 789 N HN 0.212 nan 8.380 nan 0.000 0.489 790 P HA -0.048 nan 4.420 nan 0.000 0.237 790 P C 0.053 177.367 177.300 0.024 0.000 1.178 790 P CA 0.995 64.111 63.100 0.026 0.000 0.766 790 P CB 0.390 32.100 31.700 0.017 0.000 0.876 791 Q N -0.300 119.516 119.800 0.028 0.000 2.204 791 Q HA 0.112 4.450 4.340 -0.003 0.000 0.209 791 Q C 2.081 178.096 176.000 0.025 0.000 0.861 791 Q CA -0.272 55.546 55.803 0.024 0.000 0.971 791 Q CB 0.147 28.899 28.738 0.023 0.000 1.095 791 Q HN 0.357 nan 8.270 nan 0.000 0.486 792 R N 0.510 121.027 120.500 0.029 0.000 2.066 792 R HA -0.031 4.307 4.340 -0.003 0.000 0.232 792 R C 0.231 176.537 176.300 0.010 0.000 1.131 792 R CA 0.891 57.006 56.100 0.024 0.000 0.955 792 R CB -0.103 30.219 30.300 0.036 0.000 0.851 792 R HN 0.049 nan 8.270 nan 0.000 0.432 793 N N -0.323 118.382 118.700 0.008 0.000 4.238 793 N HA -0.122 4.617 4.740 -0.003 0.000 0.327 793 N C -0.969 174.532 175.510 -0.014 0.000 2.214 793 N CA 0.480 53.529 53.050 -0.002 0.000 2.791 793 N CB -0.603 37.884 38.487 0.001 0.000 0.345 793 N HN 0.337 nan 8.380 nan 0.000 0.583 794 D N 0.704 121.097 120.400 -0.011 0.000 2.347 794 D HA 0.041 4.679 4.640 -0.003 0.000 0.215 794 D C 1.417 177.700 176.300 -0.029 0.000 0.976 794 D CA 1.498 55.486 54.000 -0.020 0.000 0.884 794 D CB 0.236 41.029 40.800 -0.011 0.000 0.915 794 D HN 0.518 nan 8.370 nan 0.000 0.526 795 S N -1.074 114.612 115.700 -0.022 0.000 2.524 795 S HA 0.088 4.556 4.470 -0.003 0.000 0.216 795 S C 0.807 175.381 174.600 -0.043 0.000 0.987 795 S CA -0.371 57.818 58.200 -0.019 0.000 0.909 795 S CB 0.419 63.622 63.200 0.005 0.000 0.781 795 S HN -0.080 nan 8.310 nan 0.000 0.521 796 V N 4.741 124.614 119.914 -0.069 0.000 2.394 796 V HA 0.453 4.571 4.120 -0.003 0.000 0.282 796 V C -2.320 173.636 176.094 -0.229 0.000 1.031 796 V CA -2.161 60.056 62.300 -0.138 0.000 0.881 796 V CB 1.122 32.903 31.823 -0.070 0.000 0.982 796 V HN 0.244 nan 8.190 nan 0.000 0.451 797 P HA 0.264 nan 4.420 nan 0.000 0.278 797 P C -0.048 177.083 177.300 -0.281 0.000 1.238 797 P CA -0.113 62.764 63.100 -0.371 0.000 0.794 797 P CB 0.793 32.158 31.700 -0.559 0.000 0.955 798 T N -0.406 114.039 114.554 -0.182 0.000 2.816 798 T HA 0.121 4.469 4.350 -0.003 0.000 0.282 798 T C 1.291 175.907 174.700 -0.138 0.000 0.993 798 T CA -0.690 61.328 62.100 -0.137 0.000 0.994 798 T CB 0.224 69.034 68.868 -0.097 0.000 1.025 798 T HN 0.156 nan 8.240 nan 0.000 0.529 799 L N 1.305 122.460 121.223 -0.112 0.000 2.043 799 L HA 0.019 4.358 4.340 -0.003 0.000 0.212 799 L C 2.765 179.576 176.870 -0.099 0.000 1.075 799 L CA 2.404 57.184 54.840 -0.100 0.000 0.752 799 L CB -1.581 40.420 42.059 -0.096 0.000 0.891 799 L HN 0.938 nan 8.230 nan 0.000 0.432 800 A N -1.453 121.309 122.820 -0.096 0.000 1.933 800 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 800 A C 2.183 179.715 177.584 -0.086 0.000 1.175 800 A CA 1.804 53.789 52.037 -0.085 0.000 0.628 800 A CB -0.495 18.461 19.000 -0.073 0.000 0.814 800 A HN 0.656 nan 8.150 nan 0.000 0.444 801 Q N -0.886 118.855 119.800 -0.098 0.000 2.016 801 Q HA -0.130 4.208 4.340 -0.003 0.000 0.200 801 Q C 2.274 178.208 176.000 -0.111 0.000 0.978 801 Q CA 1.759 57.498 55.803 -0.106 0.000 0.833 801 Q CB -0.302 28.357 28.738 -0.131 0.000 0.895 801 Q HN 0.722 nan 8.270 nan 0.000 0.427 802 M N -0.040 119.484 119.600 -0.126 0.000 2.108 802 M HA -0.170 4.308 4.480 -0.003 0.000 0.261 802 M C 2.191 178.442 176.300 -0.081 0.000 1.066 802 M CA 1.442 56.687 55.300 -0.092 0.000 1.107 802 M CB -0.598 31.963 32.600 -0.066 0.000 1.356 802 M HN 0.199 nan 8.290 nan 0.000 0.406 803 T N 0.136 114.637 114.554 -0.089 0.000 2.684 803 T HA -0.163 4.185 4.350 -0.003 0.000 0.267 803 T C 1.494 176.126 174.700 -0.113 0.000 1.036 803 T CA 1.508 63.550 62.100 -0.097 0.000 1.148 803 T CB -0.374 68.441 68.868 -0.089 0.000 0.863 803 T HN 0.341 nan 8.240 nan 0.000 0.436 804 D N 0.499 120.841 120.400 -0.096 0.000 2.117 804 D HA -0.052 4.587 4.640 -0.003 0.000 0.197 804 D C 2.250 178.481 176.300 -0.114 0.000 0.987 804 D CA 1.058 55.001 54.000 -0.094 0.000 0.829 804 D CB -0.141 40.620 40.800 -0.065 0.000 0.961 804 D HN 0.167 nan 8.370 nan 0.000 0.460 805 K N 0.942 121.281 120.400 -0.100 0.000 2.057 805 K HA -0.048 4.271 4.320 -0.003 0.000 0.207 805 K C 1.842 178.361 176.600 -0.135 0.000 1.049 805 K CA 1.405 57.635 56.287 -0.096 0.000 0.931 805 K CB -0.492 31.969 32.500 -0.064 0.000 0.714 805 K HN 0.020 nan 8.250 nan 0.000 0.440 806 A N 0.648 123.377 122.820 -0.151 0.000 1.877 806 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 806 A C 2.251 179.617 177.584 -0.363 0.000 1.186 806 A CA 1.744 53.656 52.037 -0.208 0.000 0.620 806 A CB -0.699 18.202 19.000 -0.166 0.000 0.822 806 A HN 0.332 nan 8.150 nan 0.000 0.443 807 I N -0.600 119.737 120.570 -0.387 0.000 2.163 807 I HA -0.288 3.881 4.170 -0.003 0.000 0.243 807 I C 2.625 178.436 176.117 -0.510 0.000 1.085 807 I CA 1.921 62.863 61.300 -0.597 0.000 1.347 807 I CB -0.433 37.252 38.000 -0.524 0.000 1.044 807 I HN 0.590 nan 8.210 nan 0.000 0.408 808 E N 1.514 121.538 120.200 -0.294 0.000 2.038 808 E HA -0.249 4.099 4.350 -0.003 0.000 0.195 808 E C 2.354 178.846 176.600 -0.180 0.000 1.000 808 E CA 1.565 57.860 56.400 -0.175 0.000 0.803 808 E CB -0.109 29.527 29.700 -0.106 0.000 0.750 808 E HN 0.433 nan 8.360 nan 0.000 0.448 809 L N 0.466 121.572 121.223 -0.195 0.000 2.017 809 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 809 L C 2.670 179.409 176.870 -0.218 0.000 1.073 809 L CA 0.961 55.701 54.840 -0.166 0.000 0.745 809 L CB -0.386 41.594 42.059 -0.131 0.000 0.894 809 L HN 0.231 nan 8.230 nan 0.000 0.432 810 L N -0.470 120.516 121.223 -0.394 0.000 2.217 810 L HA -0.111 4.227 4.340 -0.003 0.000 0.211 810 L C 2.731 179.363 176.870 -0.398 0.000 1.107 810 L CA 1.060 55.606 54.840 -0.491 0.000 0.783 810 L CB -0.576 40.882 42.059 -1.002 0.000 0.919 810 L HN 0.356 nan 8.230 nan 0.000 0.442 811 S N -0.603 114.860 115.700 -0.395 0.000 2.474 811 S HA -0.164 4.305 4.470 -0.003 0.000 0.235 811 S C 1.794 176.433 174.600 0.064 0.000 0.997 811 S CA 0.668 58.860 58.200 -0.012 0.000 0.949 811 S CB -0.288 62.939 63.200 0.045 0.000 0.766 811 S HN 0.342 nan 8.310 nan 0.000 0.517 812 K N 1.586 121.980 120.400 -0.010 0.000 2.442 812 K HA 0.083 4.401 4.320 -0.003 0.000 0.198 812 K C 0.649 177.274 176.600 0.043 0.000 1.044 812 K CA 0.270 56.568 56.287 0.018 0.000 0.948 812 K CB -0.147 32.348 32.500 -0.008 0.000 0.762 812 K HN 0.339 nan 8.250 nan 0.000 0.472 813 N N 1.523 120.260 118.700 0.062 0.000 2.430 813 N HA -0.055 4.684 4.740 -0.003 0.000 0.265 813 N C 0.368 175.945 175.510 0.113 0.000 1.100 813 N CA 0.293 53.394 53.050 0.084 0.000 0.961 813 N CB 1.073 39.623 38.487 0.105 0.000 1.075 813 N HN 0.094 nan 8.380 nan 0.000 0.478 814 E N 2.984 123.234 120.200 0.083 0.000 2.204 814 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 814 E C 0.872 177.519 176.600 0.079 0.000 0.989 814 E CA 0.951 57.398 56.400 0.078 0.000 0.824 814 E CB 0.336 30.069 29.700 0.055 0.000 0.756 814 E HN 0.578 nan 8.360 nan 0.000 0.477 815 K N -0.550 119.897 120.400 0.078 0.000 2.217 815 K HA -0.014 4.304 4.320 -0.003 0.000 0.202 815 K C 0.753 177.403 176.600 0.083 0.000 1.051 815 K CA 0.688 57.017 56.287 0.069 0.000 0.952 815 K CB 0.288 32.824 32.500 0.060 0.000 0.736 815 K HN 0.194 nan 8.250 nan 0.000 0.453 816 G N -0.159 108.720 108.800 0.131 0.000 2.384 816 G HA2 0.010 3.968 3.960 -0.003 0.000 0.668 816 G HA3 0.010 3.968 3.960 -0.003 0.000 0.668 816 G C -1.103 173.945 174.900 0.247 0.000 1.280 816 G CA -0.545 44.642 45.100 0.146 0.000 0.992 816 G HN 0.193 nan 8.290 nan 0.000 0.512 817 F N -2.277 117.721 119.950 0.081 0.000 2.685 817 F HA 0.881 5.406 4.527 -0.003 0.000 0.315 817 F C -1.195 174.686 175.800 0.135 0.000 1.126 817 F CA -1.958 56.093 58.000 0.085 0.000 0.950 817 F CB 1.709 40.726 39.000 0.029 0.000 1.360 817 F HN 0.897 nan 8.300 nan 0.000 0.469 818 F N 3.100 123.196 119.950 0.243 0.000 2.518 818 F HA 0.796 5.321 4.527 -0.003 0.000 0.323 818 F C -2.085 173.880 175.800 0.274 0.000 1.129 818 F CA -1.135 56.950 58.000 0.142 0.000 0.920 818 F CB 1.775 40.826 39.000 0.086 0.000 1.160 818 F HN 0.721 nan 8.300 nan 0.000 0.440 819 L N 5.938 126.754 121.223 -0.679 0.000 2.436 819 L HA 0.486 4.824 4.340 -0.003 0.000 0.268 819 L C -1.521 174.912 176.870 -0.728 0.000 0.974 819 L CA -0.258 54.295 54.840 -0.478 0.000 0.826 819 L CB 2.068 44.106 42.059 -0.036 0.000 1.291 819 L HN 0.751 nan 8.230 nan 0.000 0.406 820 Q N 3.762 123.294 119.800 -0.447 0.000 2.333 820 Q HA 0.709 5.047 4.340 -0.003 0.000 0.265 820 Q C -1.892 174.060 176.000 -0.080 0.000 0.989 820 Q CA -0.708 54.976 55.803 -0.197 0.000 0.842 820 Q CB 1.836 30.615 28.738 0.068 0.000 1.262 820 Q HN 0.629 nan 8.270 nan 0.000 0.451 821 V N 4.027 123.892 119.914 -0.082 0.000 2.409 821 V HA 0.374 4.492 4.120 -0.003 0.000 0.291 821 V C -0.569 175.497 176.094 -0.047 0.000 1.020 821 V CA -0.709 61.555 62.300 -0.060 0.000 0.848 821 V CB 1.599 33.371 31.823 -0.084 0.000 0.990 821 V HN 0.789 nan 8.190 nan 0.000 0.430 822 E N 3.268 123.458 120.200 -0.016 0.000 2.145 822 E HA 0.524 4.872 4.350 -0.003 0.000 0.270 822 E C 0.225 176.807 176.600 -0.030 0.000 0.906 822 E CA -0.604 55.791 56.400 -0.009 0.000 0.761 822 E CB 1.773 31.502 29.700 0.048 0.000 1.116 822 E HN 0.847 nan 8.360 nan 0.000 0.408 823 G N 3.384 112.149 108.800 -0.059 0.000 3.161 823 G HA2 0.322 4.280 3.960 -0.003 0.000 0.293 823 G HA3 0.322 4.280 3.960 -0.003 0.000 0.293 823 G C 0.686 175.556 174.900 -0.050 0.000 0.893 823 G CA 0.257 45.311 45.100 -0.076 0.000 1.756 823 G HN 0.575 nan 8.290 nan 0.000 0.549 824 A N 1.425 124.236 122.820 -0.015 0.000 1.968 824 A HA 0.047 4.365 4.320 -0.003 0.000 0.217 824 A C 2.387 179.988 177.584 0.028 0.000 1.169 824 A CA 1.597 53.648 52.037 0.022 0.000 0.638 824 A CB 0.013 19.040 19.000 0.045 0.000 0.812 824 A HN 0.454 nan 8.150 nan 0.000 0.446 825 S N -0.350 115.351 115.700 0.001 0.000 2.603 825 S HA 0.132 4.601 4.470 -0.003 0.000 0.220 825 S C 1.468 176.058 174.600 -0.017 0.000 0.967 825 S CA 0.135 58.340 58.200 0.008 0.000 0.920 825 S CB -0.445 62.758 63.200 0.005 0.000 0.773 825 S HN 0.539 nan 8.310 nan 0.000 0.529 826 I N 1.885 122.427 120.570 -0.046 0.000 2.127 826 I HA -0.241 3.927 4.170 -0.003 0.000 0.241 826 I C 2.583 178.660 176.117 -0.065 0.000 1.075 826 I CA 1.557 62.813 61.300 -0.073 0.000 1.334 826 I CB -0.299 37.643 38.000 -0.097 0.000 1.040 826 I HN 0.354 nan 8.210 nan 0.000 0.405 827 D N 1.328 121.726 120.400 -0.003 0.000 2.117 827 D HA -0.207 4.431 4.640 -0.003 0.000 0.197 827 D C 2.012 178.385 176.300 0.122 0.000 0.987 827 D CA 1.366 55.409 54.000 0.071 0.000 0.829 827 D CB 0.119 41.064 40.800 0.242 0.000 0.961 827 D HN 0.359 nan 8.370 nan 0.000 0.460 828 K N -0.226 120.280 120.400 0.176 0.000 2.057 828 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 828 K C 2.343 179.021 176.600 0.129 0.000 1.049 828 K CA 0.807 57.232 56.287 0.231 0.000 0.931 828 K CB -0.001 32.592 32.500 0.155 0.000 0.714 828 K HN 0.168 nan 8.250 nan 0.000 0.440 829 Q N 0.755 120.571 119.800 0.027 0.000 2.245 829 Q HA -0.090 4.248 4.340 -0.003 0.000 0.201 829 Q C 1.593 177.542 176.000 -0.084 0.000 0.955 829 Q CA 0.933 56.724 55.803 -0.020 0.000 0.870 829 Q CB -0.061 28.660 28.738 -0.028 0.000 0.945 829 Q HN 0.307 nan 8.270 nan 0.000 0.461 830 D N 0.152 120.454 120.400 -0.163 0.000 2.144 830 D HA -0.165 4.473 4.640 -0.003 0.000 0.199 830 D C 1.680 177.832 176.300 -0.246 0.000 0.984 830 D CA 0.924 54.754 54.000 -0.284 0.000 0.834 830 D CB 0.225 40.541 40.800 -0.806 0.000 0.955 830 D HN 0.298 nan 8.370 nan 0.000 0.465 831 H N -0.036 118.995 119.070 -0.066 0.000 2.353 831 H HA 0.015 4.569 4.556 -0.003 0.000 0.300 831 H C 1.778 177.093 175.328 -0.021 0.000 1.090 831 H CA 1.309 57.418 56.048 0.102 0.000 1.327 831 H CB -0.137 29.718 29.762 0.155 0.000 1.383 831 H HN 0.124 nan 8.280 nan 0.000 0.508 832 A N 0.408 123.261 122.820 0.054 0.000 2.209 832 A HA 0.318 4.637 4.320 -0.003 0.000 0.212 832 A C 1.519 178.984 177.584 -0.198 0.000 1.158 832 A CA 0.917 52.929 52.037 -0.043 0.000 0.742 832 A CB -0.372 18.615 19.000 -0.022 0.000 0.790 832 A HN 0.460 nan 8.150 nan 0.000 0.472 833 A N -0.442 122.117 122.820 -0.435 0.000 2.846 833 A HA -0.172 4.146 4.320 -0.003 0.000 0.287 833 A C 0.155 177.391 177.584 -0.580 0.000 1.469 833 A CA 0.812 52.252 52.037 -0.994 0.000 0.757 833 A CB -2.393 16.206 19.000 -0.669 0.000 1.033 833 A HN 0.581 nan 8.150 nan 0.000 0.516 834 N N -0.386 118.115 118.700 -0.332 0.000 2.706 834 N HA 0.407 5.145 4.740 -0.003 0.000 0.240 834 N C -1.768 173.731 175.510 -0.019 0.000 1.039 834 N CA -1.721 51.257 53.050 -0.120 0.000 0.888 834 N CB 1.216 39.665 38.487 -0.063 0.000 1.128 834 N HN 0.072 nan 8.380 nan 0.000 0.512 835 P HA -0.119 nan 4.420 nan 0.000 0.215 835 P C 1.313 178.629 177.300 0.027 0.000 1.163 835 P CA 1.208 64.372 63.100 0.106 0.000 0.894 835 P CB 0.370 32.139 31.700 0.115 0.000 0.791 836 c N -1.145 117.464 118.600 0.014 0.000 2.429 836 c HA -0.040 4.528 4.570 -0.003 0.000 0.277 836 c C 2.967 177.127 174.090 0.118 0.000 1.262 836 c CA 1.499 57.869 56.329 0.068 0.000 1.733 836 c CB -2.047 40.505 42.510 0.071 0.000 2.010 836 c HN 0.323 nan 8.230 nan 0.000 0.483 837 G N -0.669 108.166 108.800 0.059 0.000 2.440 837 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.218 837 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.218 837 G C 1.583 176.460 174.900 -0.039 0.000 1.154 837 G CA 1.012 46.128 45.100 0.026 0.000 0.767 837 G HN 0.680 nan 8.290 nan 0.000 0.552 838 Q N -0.140 119.642 119.800 -0.031 0.000 2.050 838 Q HA -0.052 4.287 4.340 -0.003 0.000 0.202 838 Q C 2.584 178.525 176.000 -0.098 0.000 0.980 838 Q CA 1.151 56.921 55.803 -0.055 0.000 0.840 838 Q CB -0.201 28.533 28.738 -0.006 0.000 0.898 838 Q HN 0.552 nan 8.270 nan 0.000 0.424 839 I N 0.363 120.883 120.570 -0.084 0.000 2.252 839 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 839 I C 2.373 178.256 176.117 -0.390 0.000 1.102 839 I CA 1.057 62.280 61.300 -0.130 0.000 1.385 839 I CB -0.582 37.399 38.000 -0.032 0.000 1.064 839 I HN 0.361 nan 8.210 nan 0.000 0.414 840 G N 0.415 108.852 108.800 -0.605 0.000 2.450 840 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.220 840 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.220 840 G C 1.497 175.971 174.900 -0.711 0.000 1.130 840 G CA 0.611 44.961 45.100 -1.249 0.000 0.760 840 G HN 0.303 nan 8.290 nan 0.000 0.557 841 E N 0.309 120.271 120.200 -0.395 0.000 2.358 841 E HA -0.023 4.325 4.350 -0.003 0.000 0.195 841 E C 2.567 179.001 176.600 -0.277 0.000 1.010 841 E CA 0.834 57.067 56.400 -0.278 0.000 0.856 841 E CB -0.336 29.260 29.700 -0.173 0.000 0.795 841 E HN 0.362 nan 8.360 nan 0.000 0.504 842 T N 0.696 115.072 114.554 -0.297 0.000 2.894 842 T HA -0.027 4.321 4.350 -0.003 0.000 0.258 842 T C 2.154 176.599 174.700 -0.425 0.000 1.043 842 T CA 0.617 62.528 62.100 -0.316 0.000 1.141 842 T CB -0.063 68.658 68.868 -0.246 0.000 0.873 842 T HN -0.037 nan 8.240 nan 0.000 0.449 843 V N 2.106 121.784 119.914 -0.392 0.000 2.407 843 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 843 V C 2.365 178.283 176.094 -0.294 0.000 1.055 843 V CA 1.930 64.039 62.300 -0.319 0.000 1.049 843 V CB -0.608 31.043 31.823 -0.286 0.000 0.662 843 V HN 0.490 nan 8.190 nan 0.000 0.455 844 D N -0.190 120.018 120.400 -0.320 0.000 2.097 844 D HA -0.191 4.447 4.640 -0.003 0.000 0.195 844 D C 1.948 178.120 176.300 -0.213 0.000 0.989 844 D CA 1.214 55.071 54.000 -0.238 0.000 0.827 844 D CB -0.119 40.542 40.800 -0.231 0.000 0.966 844 D HN 0.279 nan 8.370 nan 0.000 0.456 845 L N 0.569 121.645 121.223 -0.245 0.000 2.083 845 L HA -0.077 4.262 4.340 -0.003 0.000 0.209 845 L C 1.682 178.402 176.870 -0.250 0.000 1.083 845 L CA 1.924 56.628 54.840 -0.227 0.000 0.752 845 L CB -0.899 41.015 42.059 -0.241 0.000 0.899 845 L HN 0.074 nan 8.230 nan 0.000 0.433 846 D N -0.750 119.444 120.400 -0.343 0.000 2.158 846 D HA -0.247 4.392 4.640 -0.003 0.000 0.197 846 D C 1.954 178.136 176.300 -0.195 0.000 0.995 846 D CA 1.653 55.448 54.000 -0.341 0.000 0.846 846 D CB 0.039 40.538 40.800 -0.502 0.000 0.941 846 D HN 0.549 nan 8.370 nan 0.000 0.456 847 E N -0.261 119.847 120.200 -0.153 0.000 2.072 847 E HA -0.134 4.214 4.350 -0.003 0.000 0.191 847 E C 2.193 178.736 176.600 -0.094 0.000 0.985 847 E CA 0.873 57.214 56.400 -0.097 0.000 0.801 847 E CB -0.177 29.476 29.700 -0.079 0.000 0.750 847 E HN 0.390 nan 8.360 nan 0.000 0.452 848 A N 0.984 123.737 122.820 -0.112 0.000 1.902 848 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 848 A C 2.484 180.012 177.584 -0.094 0.000 1.181 848 A CA 1.144 53.121 52.037 -0.100 0.000 0.623 848 A CB -0.639 18.295 19.000 -0.110 0.000 0.818 848 A HN 0.121 nan 8.150 nan 0.000 0.443 849 V N -0.012 119.831 119.914 -0.118 0.000 2.515 849 V HA -0.290 3.828 4.120 -0.003 0.000 0.250 849 V C 2.600 178.642 176.094 -0.087 0.000 1.058 849 V CA 2.116 64.350 62.300 -0.109 0.000 1.064 849 V CB -0.815 30.920 31.823 -0.147 0.000 0.675 849 V HN 0.628 nan 8.190 nan 0.000 0.461 850 Q N -0.622 119.126 119.800 -0.088 0.000 2.124 850 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 850 Q C 2.552 178.530 176.000 -0.036 0.000 0.977 850 Q CA 1.182 56.946 55.803 -0.065 0.000 0.850 850 Q CB -0.154 28.551 28.738 -0.054 0.000 0.901 850 Q HN 0.482 nan 8.270 nan 0.000 0.429 851 R N 0.249 120.731 120.500 -0.031 0.000 2.075 851 R HA -0.034 4.304 4.340 -0.003 0.000 0.232 851 R C 2.109 178.433 176.300 0.039 0.000 1.126 851 R CA 1.255 57.355 56.100 -0.001 0.000 0.963 851 R CB -1.007 29.279 30.300 -0.022 0.000 0.858 851 R HN 0.257 nan 8.270 nan 0.000 0.435 852 A N 1.210 124.040 122.820 0.016 0.000 1.902 852 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 852 A C 2.404 180.053 177.584 0.107 0.000 1.181 852 A CA 1.112 53.190 52.037 0.068 0.000 0.623 852 A CB -0.572 18.438 19.000 0.017 0.000 0.818 852 A HN 0.188 nan 8.150 nan 0.000 0.443 853 L N -1.016 120.212 121.223 0.009 0.000 2.056 853 L HA -0.180 4.159 4.340 -0.003 0.000 0.207 853 L C 2.701 179.540 176.870 -0.052 0.000 1.078 853 L CA 1.622 56.418 54.840 -0.073 0.000 0.749 853 L CB -0.448 41.513 42.059 -0.164 0.000 0.901 853 L HN 0.555 nan 8.230 nan 0.000 0.433 854 E N 0.044 120.242 120.200 -0.003 0.000 2.049 854 E HA -0.305 4.043 4.350 -0.003 0.000 0.198 854 E C 2.135 178.766 176.600 0.051 0.000 1.007 854 E CA 1.902 58.310 56.400 0.014 0.000 0.809 854 E CB -0.170 29.555 29.700 0.041 0.000 0.749 854 E HN 0.368 nan 8.360 nan 0.000 0.450 855 F N 1.123 121.074 119.950 0.003 0.000 2.095 855 F HA -0.210 4.315 4.527 -0.003 0.000 0.298 855 F C 2.128 177.961 175.800 0.055 0.000 1.104 855 F CA 1.857 59.879 58.000 0.037 0.000 1.232 855 F CB -0.574 38.462 39.000 0.060 0.000 0.987 855 F HN 0.049 nan 8.300 nan 0.000 0.475 856 A N 0.229 123.073 122.820 0.040 0.000 1.940 856 A HA -0.207 4.112 4.320 -0.003 0.000 0.219 856 A C 2.300 179.891 177.584 0.011 0.000 1.176 856 A CA 1.835 53.884 52.037 0.020 0.000 0.631 856 A CB -0.736 18.413 19.000 0.248 0.000 0.814 856 A HN 0.482 nan 8.150 nan 0.000 0.446 857 K N -0.047 120.342 120.400 -0.019 0.000 2.057 857 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 857 K C 2.109 178.682 176.600 -0.046 0.000 1.050 857 K CA 1.820 58.113 56.287 0.009 0.000 0.935 857 K CB -0.143 32.317 32.500 -0.067 0.000 0.715 857 K HN 0.688 nan 8.250 nan 0.000 0.439 858 K N 0.888 121.211 120.400 -0.129 0.000 1.984 858 K HA -0.129 4.190 4.320 -0.003 0.000 0.209 858 K C 2.106 178.574 176.600 -0.220 0.000 1.046 858 K CA 1.162 57.356 56.287 -0.155 0.000 0.934 858 K CB -0.399 32.036 32.500 -0.108 0.000 0.717 858 K HN -0.058 nan 8.250 nan 0.000 0.438 859 E N 0.757 120.693 120.200 -0.440 0.000 2.070 859 E HA -0.216 4.133 4.350 -0.003 0.000 0.197 859 E C 1.516 177.993 176.600 -0.205 0.000 1.004 859 E CA 2.001 58.144 56.400 -0.430 0.000 0.805 859 E CB -0.449 28.756 29.700 -0.825 0.000 0.744 859 E HN 0.593 nan 8.360 nan 0.000 0.451 860 G N 0.436 109.147 108.800 -0.148 0.000 2.225 860 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.254 860 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.254 860 G C 0.703 175.557 174.900 -0.075 0.000 0.988 860 G CA 0.482 45.535 45.100 -0.078 0.000 0.625 860 G HN 0.351 nan 8.290 nan 0.000 0.527 861 N N 0.799 119.455 118.700 -0.073 0.000 2.433 861 N HA 0.189 4.927 4.740 -0.003 0.000 0.270 861 N C -0.630 174.856 175.510 -0.040 0.000 1.354 861 N CA 0.267 53.285 53.050 -0.053 0.000 0.889 861 N CB 1.080 39.547 38.487 -0.033 0.000 1.285 861 N HN 0.290 nan 8.380 nan 0.000 0.503 862 T N 1.472 116.009 114.554 -0.029 0.000 2.770 862 T HA 0.302 4.650 4.350 -0.003 0.000 0.283 862 T C -0.195 174.519 174.700 0.023 0.000 0.988 862 T CA -0.430 61.679 62.100 0.015 0.000 0.957 862 T CB 1.818 70.758 68.868 0.119 0.000 0.930 862 T HN 0.035 nan 8.240 nan 0.000 0.443 863 L N 5.780 127.007 121.223 0.007 0.000 2.260 863 L HA 0.618 4.957 4.340 -0.003 0.000 0.289 863 L C -0.865 176.032 176.870 0.046 0.000 1.057 863 L CA -0.216 54.635 54.840 0.019 0.000 0.811 863 L CB 0.523 42.597 42.059 0.024 0.000 1.184 863 L HN 0.406 nan 8.230 nan 0.000 0.429 864 V N 6.999 126.971 119.914 0.095 0.000 2.459 864 V HA 0.522 4.640 4.120 -0.003 0.000 0.295 864 V C 0.042 176.160 176.094 0.039 0.000 1.029 864 V CA -0.400 61.947 62.300 0.078 0.000 0.874 864 V CB 1.595 33.494 31.823 0.126 0.000 0.985 864 V HN 0.651 nan 8.190 nan 0.000 0.438 865 I N 4.662 125.221 120.570 -0.019 0.000 2.498 865 I HA 0.572 4.740 4.170 -0.003 0.000 0.290 865 I C -0.902 175.147 176.117 -0.113 0.000 1.032 865 I CA -0.811 60.453 61.300 -0.061 0.000 1.073 865 I CB 2.314 40.272 38.000 -0.069 0.000 1.251 865 I HN 0.266 nan 8.210 nan 0.000 0.426 866 V N 4.724 124.561 119.914 -0.130 0.000 2.444 866 V HA 0.715 4.833 4.120 -0.003 0.000 0.294 866 V C -0.147 175.820 176.094 -0.212 0.000 1.022 866 V CA -0.227 61.974 62.300 -0.165 0.000 0.850 866 V CB 1.642 33.382 31.823 -0.138 0.000 0.992 866 V HN 0.901 nan 8.190 nan 0.000 0.426 867 T N 2.845 117.246 114.554 -0.255 0.000 2.637 867 T HA 0.851 5.199 4.350 -0.003 0.000 0.303 867 T C -1.398 173.153 174.700 -0.249 0.000 1.288 867 T CA 0.384 62.308 62.100 -0.293 0.000 1.040 867 T CB 1.835 70.430 68.868 -0.454 0.000 1.644 867 T HN 1.118 nan 8.240 nan 0.000 0.480 868 A N 0.354 123.057 122.820 -0.195 0.000 2.485 868 A HA 0.684 5.002 4.320 -0.003 0.000 0.292 868 A C 0.448 177.993 177.584 -0.065 0.000 1.147 868 A CA 0.129 52.068 52.037 -0.163 0.000 0.750 868 A CB 1.265 20.160 19.000 -0.175 0.000 1.331 868 A HN 0.873 nan 8.150 nan 0.000 0.419 869 D N -0.570 119.758 120.400 -0.121 0.000 2.249 869 D HA 0.107 4.745 4.640 -0.003 0.000 0.205 869 D C 0.459 176.654 176.300 -0.176 0.000 0.962 869 D CA 1.853 55.903 54.000 0.083 0.000 0.860 869 D CB -0.274 40.686 40.800 0.267 0.000 0.955 869 D HN 0.821 nan 8.370 nan 0.000 0.505 870 H N -2.733 116.132 119.070 -0.341 0.000 2.876 870 H HA 0.673 5.227 4.556 -0.003 0.000 0.284 870 H C -1.179 173.938 175.328 -0.352 0.000 1.445 870 H CA -0.816 54.773 56.048 -0.765 0.000 1.141 870 H CB 0.614 30.065 29.762 -0.519 0.000 1.816 870 H HN 0.070 nan 8.280 nan 0.000 0.511 871 A N 0.194 123.003 122.820 -0.018 0.000 2.259 871 A HA 0.527 4.845 4.320 -0.003 0.000 0.278 871 A C -0.434 177.262 177.584 0.186 0.000 1.107 871 A CA -0.024 52.082 52.037 0.115 0.000 0.828 871 A CB 0.312 19.417 19.000 0.176 0.000 1.111 871 A HN 0.751 nan 8.150 nan 0.000 0.498 872 H N -2.141 116.992 119.070 0.106 0.000 3.048 872 H HA 0.640 5.194 4.556 -0.003 0.000 0.296 872 H C 0.904 176.290 175.328 0.097 0.000 1.508 872 H CA 0.162 56.276 56.048 0.111 0.000 1.250 872 H CB 1.735 31.524 29.762 0.045 0.000 1.896 872 H HN 0.588 nan 8.280 nan 0.000 0.604 873 A N 0.254 123.404 122.820 0.549 0.000 1.943 873 A HA 0.038 4.357 4.320 -0.003 0.000 0.213 873 A C 0.823 178.448 177.584 0.069 0.000 1.181 873 A CA 0.862 53.078 52.037 0.297 0.000 0.653 873 A CB -0.643 18.596 19.000 0.398 0.000 0.833 873 A HN 0.570 nan 8.150 nan 0.000 0.451 874 S N 0.469 116.132 115.700 -0.061 0.000 2.558 874 S HA 0.260 4.729 4.470 -0.003 0.000 0.293 874 S C -0.290 174.173 174.600 -0.228 0.000 1.292 874 S CA -0.074 57.865 58.200 -0.435 0.000 1.063 874 S CB 0.189 63.130 63.200 -0.432 0.000 0.831 874 S HN 0.514 nan 8.310 nan 0.000 0.499 875 Q N 1.821 121.460 119.800 -0.268 0.000 2.372 875 Q HA 0.556 4.895 4.340 -0.003 0.000 0.273 875 Q C -1.066 174.863 176.000 -0.118 0.000 1.078 875 Q CA -0.637 55.086 55.803 -0.132 0.000 0.806 875 Q CB 2.194 30.890 28.738 -0.071 0.000 1.332 875 Q HN 0.736 nan 8.270 nan 0.000 0.435 876 I N 2.604 123.139 120.570 -0.058 0.000 2.315 876 I HA 0.342 4.510 4.170 -0.003 0.000 0.291 876 I C -0.134 175.971 176.117 -0.020 0.000 1.006 876 I CA -0.680 60.601 61.300 -0.032 0.000 1.265 876 I CB 1.098 39.094 38.000 -0.007 0.000 1.387 876 I HN 0.358 nan 8.210 nan 0.000 0.475 877 V N 3.105 123.009 119.914 -0.017 0.000 3.126 877 V HA 0.860 4.978 4.120 -0.003 0.000 0.314 877 V C 0.232 176.322 176.094 -0.007 0.000 1.138 877 V CA -1.133 61.160 62.300 -0.011 0.000 1.034 877 V CB 1.494 33.309 31.823 -0.014 0.000 1.075 877 V HN 0.724 nan 8.190 nan 0.000 0.442 878 A N 1.402 124.217 122.820 -0.008 0.000 2.483 878 A HA 0.541 4.859 4.320 -0.003 0.000 0.238 878 A C -1.283 176.294 177.584 -0.012 0.000 1.070 878 A CA -0.588 51.444 52.037 -0.008 0.000 0.770 878 A CB -0.404 18.590 19.000 -0.010 0.000 1.008 878 A HN 0.840 nan 8.150 nan 0.000 0.497 879 P HA -0.158 nan 4.420 nan 0.000 0.216 879 P C 0.443 177.729 177.300 -0.024 0.000 1.150 879 P CA 1.736 64.830 63.100 -0.010 0.000 0.843 879 P CB 0.013 31.709 31.700 -0.006 0.000 0.787 880 D N -2.617 117.765 120.400 -0.031 0.000 2.336 880 D HA 0.005 4.643 4.640 -0.003 0.000 0.228 880 D C -0.086 176.175 176.300 -0.066 0.000 1.120 880 D CA 0.058 54.029 54.000 -0.047 0.000 0.839 880 D CB -1.260 39.517 40.800 -0.038 0.000 0.932 880 D HN -0.021 nan 8.370 nan 0.000 0.509 881 T N 0.987 115.507 114.554 -0.057 0.000 2.928 881 T HA 0.037 4.386 4.350 -0.003 0.000 0.305 881 T C 0.225 174.855 174.700 -0.116 0.000 1.035 881 T CA 0.090 62.152 62.100 -0.062 0.000 1.145 881 T CB 1.049 69.895 68.868 -0.036 0.000 0.963 881 T HN 0.015 nan 8.240 nan 0.000 0.545 882 K N 2.368 122.692 120.400 -0.128 0.000 2.414 882 K HA 0.559 4.877 4.320 -0.003 0.000 0.251 882 K C -0.622 175.941 176.600 -0.063 0.000 1.037 882 K CA -0.405 55.746 56.287 -0.226 0.000 0.980 882 K CB 0.775 33.152 32.500 -0.206 0.000 1.280 882 K HN 0.697 nan 8.250 nan 0.000 0.451 883 A N 3.395 126.207 122.820 -0.014 0.000 2.325 883 A HA 0.518 4.837 4.320 -0.003 0.000 0.333 883 A C -1.885 175.799 177.584 0.167 0.000 1.155 883 A CA -1.325 50.757 52.037 0.075 0.000 0.814 883 A CB 0.660 19.694 19.000 0.056 0.000 1.206 883 A HN 0.517 nan 8.150 nan 0.000 0.482 884 P HA 0.087 nan 4.420 nan 0.000 0.245 884 P C 0.822 178.308 177.300 0.310 0.000 1.206 884 P CA 1.094 64.375 63.100 0.302 0.000 0.781 884 P CB 0.448 32.261 31.700 0.188 0.000 0.994 885 G N 0.393 109.334 108.800 0.235 0.000 3.134 885 G HA2 0.541 4.499 3.960 -0.003 0.000 0.158 885 G HA3 0.541 4.499 3.960 -0.003 0.000 0.158 885 G C -0.780 174.264 174.900 0.241 0.000 1.334 885 G CA -0.558 44.678 45.100 0.227 0.000 1.001 885 G HN 0.052 nan 8.290 nan 0.000 0.600 886 L N 1.419 122.771 121.223 0.216 0.000 2.296 886 L HA 0.548 4.886 4.340 -0.003 0.000 0.286 886 L C 0.136 177.145 176.870 0.231 0.000 1.023 886 L CA -0.648 54.314 54.840 0.204 0.000 0.812 886 L CB 1.746 43.904 42.059 0.165 0.000 1.223 886 L HN 0.652 nan 8.230 nan 0.000 0.421 887 T N 0.126 114.777 114.554 0.162 0.000 2.901 887 T HA 0.648 4.997 4.350 -0.003 0.000 0.293 887 T C -0.870 173.903 174.700 0.122 0.000 1.084 887 T CA -0.826 61.357 62.100 0.139 0.000 1.008 887 T CB 2.587 71.496 68.868 0.067 0.000 1.170 887 T HN 0.623 nan 8.240 nan 0.000 0.509 888 Q N 0.167 120.035 119.800 0.113 0.000 2.320 888 Q HA 0.607 4.945 4.340 -0.003 0.000 0.272 888 Q C -1.834 174.211 176.000 0.075 0.000 1.023 888 Q CA -0.946 54.913 55.803 0.093 0.000 0.855 888 Q CB 2.117 30.921 28.738 0.109 0.000 1.367 888 Q HN 1.156 nan 8.270 nan 0.000 0.406 889 A N 3.774 126.630 122.820 0.060 0.000 2.301 889 A HA 0.754 5.073 4.320 -0.003 0.000 0.312 889 A C -1.212 176.420 177.584 0.080 0.000 1.182 889 A CA -0.377 51.696 52.037 0.059 0.000 0.826 889 A CB 0.496 19.520 19.000 0.041 0.000 1.134 889 A HN 0.639 nan 8.150 nan 0.000 0.501 890 L N 1.973 123.261 121.223 0.108 0.000 2.370 890 L HA 0.413 4.752 4.340 -0.003 0.000 0.266 890 L C -0.322 176.648 176.870 0.167 0.000 1.002 890 L CA -0.716 54.229 54.840 0.176 0.000 0.818 890 L CB 2.033 44.245 42.059 0.256 0.000 1.325 890 L HN 0.605 nan 8.230 nan 0.000 0.418 891 N N 1.071 119.872 118.700 0.170 0.000 2.426 891 N HA 0.305 5.043 4.740 -0.003 0.000 0.257 891 N C -0.309 175.155 175.510 -0.077 0.000 1.002 891 N CA -0.204 52.875 53.050 0.049 0.000 0.942 891 N CB 1.580 40.077 38.487 0.017 0.000 1.112 891 N HN 0.716 nan 8.380 nan 0.000 0.499 892 T N -1.548 112.928 114.554 -0.129 0.000 2.862 892 T HA 0.216 4.564 4.350 -0.003 0.000 0.276 892 T C 1.324 175.839 174.700 -0.308 0.000 0.974 892 T CA -0.629 61.279 62.100 -0.321 0.000 0.966 892 T CB 1.584 70.376 68.868 -0.126 0.000 1.072 892 T HN 0.406 nan 8.240 nan 0.000 0.538 893 K N -0.108 120.093 120.400 -0.330 0.000 2.211 893 K HA -0.161 4.157 4.320 -0.003 0.000 0.204 893 K C 1.236 177.759 176.600 -0.128 0.000 1.047 893 K CA 1.588 57.749 56.287 -0.210 0.000 0.935 893 K CB -0.284 32.118 32.500 -0.164 0.000 0.728 893 K HN 0.542 nan 8.250 nan 0.000 0.452 894 D N -0.406 119.929 120.400 -0.108 0.000 2.312 894 D HA -0.022 4.617 4.640 -0.003 0.000 0.211 894 D C 0.951 177.215 176.300 -0.061 0.000 0.964 894 D CA 1.283 55.241 54.000 -0.070 0.000 0.877 894 D CB 0.289 41.057 40.800 -0.053 0.000 0.924 894 D HN 0.527 nan 8.370 nan 0.000 0.515 895 G N 0.283 109.039 108.800 -0.073 0.000 2.137 895 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.237 895 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.237 895 G C 0.271 175.148 174.900 -0.039 0.000 1.002 895 G CA 0.320 45.386 45.100 -0.056 0.000 0.702 895 G HN 0.642 nan 8.290 nan 0.000 0.515 896 A N -1.248 121.550 122.820 -0.037 0.000 2.435 896 A HA 0.931 5.249 4.320 -0.003 0.000 0.296 896 A C -0.068 177.512 177.584 -0.006 0.000 1.147 896 A CA -0.265 51.760 52.037 -0.019 0.000 0.775 896 A CB 1.841 20.832 19.000 -0.016 0.000 1.340 896 A HN 1.182 nan 8.150 nan 0.000 0.427 897 V N 1.340 121.258 119.914 0.007 0.000 2.465 897 V HA 0.524 4.642 4.120 -0.003 0.000 0.279 897 V C 0.106 176.220 176.094 0.033 0.000 1.045 897 V CA -0.050 62.265 62.300 0.025 0.000 0.938 897 V CB 1.098 32.932 31.823 0.019 0.000 0.986 897 V HN 0.887 nan 8.190 nan 0.000 0.467 898 M N 5.373 125.009 119.600 0.060 0.000 2.395 898 M HA 0.703 5.181 4.480 -0.003 0.000 0.307 898 M C -1.844 174.493 176.300 0.061 0.000 1.091 898 M CA -0.463 54.872 55.300 0.059 0.000 0.919 898 M CB 2.101 34.752 32.600 0.085 0.000 1.662 898 M HN 0.421 nan 8.290 nan 0.000 0.440 899 V N 5.522 125.458 119.914 0.038 0.000 2.513 899 V HA 0.546 4.664 4.120 -0.003 0.000 0.299 899 V C -0.407 175.697 176.094 0.017 0.000 1.035 899 V CA -0.563 61.757 62.300 0.033 0.000 0.889 899 V CB 2.043 33.876 31.823 0.016 0.000 0.988 899 V HN 0.944 nan 8.190 nan 0.000 0.440 900 M N 3.297 122.911 119.600 0.022 0.000 2.436 900 M HA 0.541 5.019 4.480 -0.003 0.000 0.331 900 M C -0.387 175.885 176.300 -0.046 0.000 1.135 900 M CA -0.183 55.092 55.300 -0.042 0.000 0.987 900 M CB 2.107 34.689 32.600 -0.031 0.000 1.687 900 M HN 0.629 nan 8.290 nan 0.000 0.445 901 S N 2.047 117.638 115.700 -0.181 0.000 2.521 901 S HA 0.687 5.155 4.470 -0.003 0.000 0.295 901 S C -1.880 172.544 174.600 -0.293 0.000 1.098 901 S CA -0.527 57.617 58.200 -0.094 0.000 0.999 901 S CB 0.813 63.990 63.200 -0.038 0.000 1.034 901 S HN 0.524 nan 8.310 nan 0.000 0.483 902 Y N 2.283 122.620 120.300 0.062 0.000 2.526 902 Y HA 0.540 5.088 4.550 -0.003 0.000 0.328 902 Y C 0.942 176.893 175.900 0.085 0.000 0.995 902 Y CA -0.881 57.263 58.100 0.074 0.000 1.304 902 Y CB 1.646 40.148 38.460 0.070 0.000 1.096 902 Y HN 0.807 nan 8.280 nan 0.000 0.499 903 G N 1.482 110.391 108.800 0.182 0.000 4.379 903 G HA2 0.012 3.970 3.960 -0.003 0.000 0.290 903 G HA3 0.012 3.970 3.960 -0.003 0.000 0.290 903 G C 0.210 175.186 174.900 0.127 0.000 1.065 903 G CA -0.426 44.762 45.100 0.147 0.000 0.833 903 G HN 0.562 nan 8.290 nan 0.000 0.512 904 N N -0.837 117.949 118.700 0.143 0.000 2.177 904 N HA 0.209 4.947 4.740 -0.003 0.000 0.218 904 N C -0.037 175.539 175.510 0.111 0.000 1.182 904 N CA -0.307 52.814 53.050 0.119 0.000 0.882 904 N CB 0.963 39.522 38.487 0.121 0.000 1.052 904 N HN 0.028 nan 8.380 nan 0.000 0.519 905 S N -0.719 115.051 115.700 0.117 0.000 2.536 905 S HA 0.335 4.803 4.470 -0.003 0.000 0.271 905 S C -0.489 174.159 174.600 0.079 0.000 1.134 905 S CA -0.552 57.703 58.200 0.092 0.000 0.897 905 S CB 1.396 64.656 63.200 0.099 0.000 1.094 905 S HN 0.169 nan 8.310 nan 0.000 0.473 906 E N 1.210 121.443 120.200 0.055 0.000 2.460 906 E HA 0.123 4.471 4.350 -0.003 0.000 0.200 906 E C 0.250 176.867 176.600 0.028 0.000 1.011 906 E CA 0.003 56.427 56.400 0.039 0.000 0.912 906 E CB 0.359 30.073 29.700 0.025 0.000 0.953 906 E HN 0.617 nan 8.360 nan 0.000 0.494 907 E N 1.462 121.681 120.200 0.032 0.000 2.620 907 E HA -0.038 4.310 4.350 -0.003 0.000 0.255 907 E C 0.477 177.092 176.600 0.026 0.000 1.346 907 E CA 0.201 56.614 56.400 0.021 0.000 1.013 907 E CB 0.301 30.010 29.700 0.015 0.000 1.131 907 E HN 0.166 nan 8.360 nan 0.000 0.608 908 D N -0.787 119.622 120.400 0.015 0.000 2.340 908 D HA -0.013 4.625 4.640 -0.003 0.000 0.220 908 D C 0.155 176.473 176.300 0.029 0.000 1.039 908 D CA 0.126 54.136 54.000 0.016 0.000 0.866 908 D CB 0.301 41.102 40.800 0.002 0.000 0.913 908 D HN -0.011 nan 8.370 nan 0.000 0.523 909 S N 0.386 116.115 115.700 0.049 0.000 2.561 909 S HA 0.191 4.659 4.470 -0.003 0.000 0.303 909 S C -0.532 174.184 174.600 0.192 0.000 1.110 909 S CA -0.716 57.547 58.200 0.105 0.000 1.034 909 S CB 1.423 64.632 63.200 0.015 0.000 1.010 909 S HN -0.048 nan 8.310 nan 0.000 0.482 910 Q N 2.632 122.600 119.800 0.281 0.000 2.394 910 Q HA 0.293 4.632 4.340 -0.003 0.000 0.248 910 Q C -0.014 176.225 176.000 0.398 0.000 0.992 910 Q CA -0.069 55.917 55.803 0.304 0.000 0.888 910 Q CB 0.487 29.414 28.738 0.316 0.000 1.257 910 Q HN 0.627 nan 8.270 nan 0.000 0.462 911 E N 1.167 121.519 120.200 0.254 0.000 2.277 911 E HA 0.185 4.534 4.350 -0.003 0.000 0.274 911 E C -0.212 176.413 176.600 0.042 0.000 1.022 911 E CA -0.379 56.101 56.400 0.134 0.000 0.853 911 E CB 0.692 30.442 29.700 0.085 0.000 1.086 911 E HN 0.454 nan 8.360 nan 0.000 0.397 912 H N 0.354 119.271 119.070 -0.255 0.000 2.836 912 H HA 0.092 4.646 4.556 -0.003 0.000 0.368 912 H C 0.476 175.751 175.328 -0.089 0.000 1.164 912 H CA 0.177 55.998 56.048 -0.380 0.000 1.425 912 H CB 0.666 30.160 29.762 -0.447 0.000 1.414 912 H HN 0.439 nan 8.280 nan 0.000 0.614 913 T N -1.396 113.238 114.554 0.134 0.000 2.916 913 T HA 0.366 4.715 4.350 -0.003 0.000 0.292 913 T C 1.177 176.022 174.700 0.242 0.000 1.064 913 T CA -0.548 61.650 62.100 0.163 0.000 1.011 913 T CB 1.708 70.666 68.868 0.149 0.000 1.152 913 T HN 0.617 nan 8.240 nan 0.000 0.510 914 G N 0.136 109.076 108.800 0.233 0.000 2.880 914 G HA2 0.184 4.143 3.960 -0.003 0.000 0.209 914 G HA3 0.184 4.143 3.960 -0.003 0.000 0.209 914 G C 0.645 175.678 174.900 0.223 0.000 1.157 914 G CA 0.014 45.277 45.100 0.271 0.000 0.779 914 G HN 0.861 nan 8.290 nan 0.000 0.539 915 S N 0.749 116.579 115.700 0.217 0.000 2.558 915 S HA 0.143 4.611 4.470 -0.003 0.000 0.288 915 S C 0.978 175.726 174.600 0.246 0.000 1.318 915 S CA -0.435 57.869 58.200 0.174 0.000 1.056 915 S CB 0.307 63.601 63.200 0.156 0.000 0.853 915 S HN 0.623 nan 8.310 nan 0.000 0.505 916 Q N 2.696 122.585 119.800 0.148 0.000 2.474 916 Q HA 0.399 4.737 4.340 -0.003 0.000 0.256 916 Q C -0.411 175.741 176.000 0.253 0.000 1.048 916 Q CA -0.325 55.599 55.803 0.202 0.000 0.922 916 Q CB 0.131 28.955 28.738 0.143 0.000 1.288 916 Q HN 0.556 nan 8.270 nan 0.000 0.484 917 L N -2.465 118.939 121.223 0.302 0.000 2.491 917 L HA 0.573 4.912 4.340 -0.003 0.000 0.254 917 L C -0.551 176.376 176.870 0.095 0.000 1.048 917 L CA -1.397 53.556 54.840 0.189 0.000 0.855 917 L CB 1.537 43.702 42.059 0.177 0.000 1.466 917 L HN 0.775 nan 8.230 nan 0.000 0.409 918 R N 1.062 121.569 120.500 0.012 0.000 2.570 918 R HA 0.510 4.848 4.340 -0.003 0.000 0.277 918 R C -1.092 175.091 176.300 -0.195 0.000 1.039 918 R CA 0.010 56.076 56.100 -0.057 0.000 1.065 918 R CB 0.341 30.618 30.300 -0.038 0.000 0.964 918 R HN 0.865 nan 8.270 nan 0.000 0.428 919 I N 3.207 123.637 120.570 -0.233 0.000 2.498 919 I HA 0.583 4.752 4.170 -0.003 0.000 0.290 919 I C -1.438 174.578 176.117 -0.167 0.000 1.032 919 I CA -0.479 60.624 61.300 -0.329 0.000 1.073 919 I CB 1.915 39.576 38.000 -0.564 0.000 1.251 919 I HN 0.864 nan 8.210 nan 0.000 0.426 920 A N 5.674 128.408 122.820 -0.142 0.000 2.515 920 A HA 0.991 5.310 4.320 -0.003 0.000 0.298 920 A C -1.454 176.104 177.584 -0.043 0.000 1.059 920 A CA -0.198 51.799 52.037 -0.066 0.000 0.698 920 A CB 1.813 20.785 19.000 -0.047 0.000 1.289 920 A HN 1.083 nan 8.150 nan 0.000 0.404 921 A N 0.247 123.071 122.820 0.007 0.000 2.609 921 A HA 0.813 5.131 4.320 -0.003 0.000 0.291 921 A C -1.824 175.829 177.584 0.114 0.000 1.096 921 A CA -0.421 51.641 52.037 0.041 0.000 0.684 921 A CB 1.222 20.231 19.000 0.015 0.000 1.282 921 A HN 2.007 nan 8.150 nan 0.000 0.412 922 Y N 0.139 120.430 120.300 -0.015 0.000 2.441 922 Y HA 0.595 5.143 4.550 -0.003 0.000 0.334 922 Y C 0.149 176.043 175.900 -0.010 0.000 1.061 922 Y CA 0.582 58.676 58.100 -0.010 0.000 1.032 922 Y CB 1.662 40.117 38.460 -0.008 0.000 1.266 922 Y HN 2.348 nan 8.280 nan 0.000 0.441 923 G N 4.727 113.088 108.800 -0.732 0.000 2.384 923 G HA2 -0.010 3.949 3.960 -0.003 0.000 0.668 923 G HA3 -0.010 3.949 3.960 -0.003 0.000 0.668 923 G C -3.282 171.446 174.900 -0.287 0.000 1.280 923 G CA -0.928 43.847 45.100 -0.542 0.000 0.992 923 G HN 0.516 nan 8.290 nan 0.000 0.512 924 P HA 0.245 nan 4.420 nan 0.000 0.267 924 P C 0.218 177.470 177.300 -0.080 0.000 1.205 924 P CA 0.888 63.869 63.100 -0.199 0.000 0.765 924 P CB 0.108 31.727 31.700 -0.134 0.000 0.828 925 H N 0.769 119.798 119.070 -0.068 0.000 3.257 925 H HA -0.178 4.377 4.556 -0.003 0.000 0.222 925 H C 1.233 176.541 175.328 -0.034 0.000 1.143 925 H CA 0.945 56.968 56.048 -0.041 0.000 1.152 925 H CB -1.986 27.759 29.762 -0.028 0.000 1.188 925 H HN 0.595 nan 8.280 nan 0.000 0.315 926 A N 0.703 123.527 122.820 0.007 0.000 2.121 926 A HA 0.218 4.537 4.320 -0.003 0.000 0.218 926 A C 2.495 180.088 177.584 0.016 0.000 1.154 926 A CA 1.503 53.544 52.037 0.006 0.000 0.679 926 A CB -0.398 18.583 19.000 -0.031 0.000 0.795 926 A HN 0.558 nan 8.150 nan 0.000 0.458 927 A N 0.557 123.384 122.820 0.011 0.000 2.019 927 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 927 A C 1.672 179.280 177.584 0.040 0.000 1.164 927 A CA 1.459 53.506 52.037 0.017 0.000 0.644 927 A CB -0.535 18.471 19.000 0.010 0.000 0.805 927 A HN 0.538 nan 8.150 nan 0.000 0.449 928 N N 0.048 118.785 118.700 0.062 0.000 2.609 928 N HA -0.085 4.653 4.740 -0.003 0.000 0.190 928 N C 1.366 176.918 175.510 0.069 0.000 1.157 928 N CA 1.458 54.552 53.050 0.074 0.000 0.918 928 N CB 0.131 38.673 38.487 0.092 0.000 0.978 928 N HN 0.597 nan 8.380 nan 0.000 0.448 929 V N -3.043 116.900 119.914 0.049 0.000 3.578 929 V HA 0.245 4.364 4.120 -0.003 0.000 0.290 929 V C 0.685 176.798 176.094 0.033 0.000 1.376 929 V CA -0.185 62.137 62.300 0.038 0.000 1.083 929 V CB -0.103 31.720 31.823 -0.001 0.000 0.911 929 V HN -0.241 nan 8.190 nan 0.000 0.433 930 V N 2.659 122.594 119.914 0.035 0.000 2.686 930 V HA 0.744 4.862 4.120 -0.003 0.000 0.295 930 V C 1.348 177.467 176.094 0.043 0.000 1.055 930 V CA 0.889 63.209 62.300 0.033 0.000 1.050 930 V CB -0.109 31.730 31.823 0.027 0.000 0.984 930 V HN 1.040 nan 8.190 nan 0.000 0.482 931 G N 3.374 112.199 108.800 0.042 0.000 2.542 931 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.235 931 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.235 931 G C -0.779 174.161 174.900 0.067 0.000 1.286 931 G CA 0.017 45.147 45.100 0.049 0.000 0.904 931 G HN 1.055 nan 8.290 nan 0.000 0.577 932 L N 1.919 123.186 121.223 0.073 0.000 2.290 932 L HA 0.731 5.069 4.340 -0.003 0.000 0.284 932 L C 1.115 178.052 176.870 0.111 0.000 1.078 932 L CA 1.058 55.956 54.840 0.096 0.000 0.815 932 L CB 1.001 43.109 42.059 0.083 0.000 1.162 932 L HN 1.489 nan 8.230 nan 0.000 0.435 933 T N 0.283 114.930 114.554 0.154 0.000 2.804 933 T HA 0.600 4.949 4.350 -0.003 0.000 0.290 933 T C -0.925 173.884 174.700 0.182 0.000 1.099 933 T CA -0.852 61.346 62.100 0.164 0.000 1.011 933 T CB 1.481 70.462 68.868 0.187 0.000 1.291 933 T HN 0.536 nan 8.240 nan 0.000 0.523 934 D N -1.233 119.248 120.400 0.134 0.000 2.340 934 D HA 0.327 4.966 4.640 -0.003 0.000 0.243 934 D C 1.219 177.507 176.300 -0.020 0.000 0.988 934 D CA -0.655 53.360 54.000 0.025 0.000 0.959 934 D CB 2.131 42.932 40.800 0.001 0.000 1.226 934 D HN 0.668 nan 8.370 nan 0.000 0.509 935 Q N -0.098 119.517 119.800 -0.308 0.000 2.152 935 Q HA -0.190 4.148 4.340 -0.003 0.000 0.206 935 Q C 1.586 177.623 176.000 0.063 0.000 0.985 935 Q CA 2.352 57.982 55.803 -0.289 0.000 0.863 935 Q CB -0.068 28.445 28.738 -0.374 0.000 0.904 935 Q HN 0.745 nan 8.270 nan 0.000 0.422 936 T N -1.884 112.688 114.554 0.030 0.000 2.915 936 T HA -0.142 4.207 4.350 -0.003 0.000 0.269 936 T C 1.216 176.103 174.700 0.313 0.000 1.071 936 T CA 1.249 63.438 62.100 0.148 0.000 1.132 936 T CB -0.285 68.632 68.868 0.081 0.000 0.878 936 T HN 0.261 nan 8.240 nan 0.000 0.479 937 D N 1.114 121.661 120.400 0.246 0.000 2.221 937 D HA -0.058 4.580 4.640 -0.003 0.000 0.204 937 D C 1.954 178.442 176.300 0.314 0.000 0.982 937 D CA 0.672 54.844 54.000 0.287 0.000 0.857 937 D CB -0.202 40.715 40.800 0.195 0.000 0.934 937 D HN 0.292 nan 8.370 nan 0.000 0.475 938 L N 0.487 121.899 121.223 0.314 0.000 2.083 938 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 938 L C 2.036 179.060 176.870 0.256 0.000 1.083 938 L CA 1.288 56.297 54.840 0.281 0.000 0.752 938 L CB -0.889 41.365 42.059 0.326 0.000 0.899 938 L HN -0.056 nan 8.230 nan 0.000 0.433 939 F N -0.886 119.149 119.950 0.142 0.000 2.075 939 F HA -0.294 4.232 4.527 -0.003 0.000 0.297 939 F C 2.142 177.864 175.800 -0.131 0.000 1.113 939 F CA 1.772 59.757 58.000 -0.026 0.000 1.218 939 F CB -0.605 38.306 39.000 -0.150 0.000 0.984 939 F HN 0.137 nan 8.300 nan 0.000 0.472 940 Y N 0.580 120.934 120.300 0.090 0.000 2.165 940 Y HA -0.230 4.318 4.550 -0.003 0.000 0.286 940 Y C 2.732 178.566 175.900 -0.110 0.000 1.155 940 Y CA 2.005 60.086 58.100 -0.032 0.000 1.164 940 Y CB -1.348 37.172 38.460 0.099 0.000 0.978 940 Y HN 0.040 nan 8.280 nan 0.000 0.513 941 T N 0.136 114.740 114.554 0.083 0.000 2.652 941 T HA -0.239 4.109 4.350 -0.003 0.000 0.267 941 T C 1.976 176.624 174.700 -0.087 0.000 1.039 941 T CA 1.839 63.945 62.100 0.010 0.000 1.153 941 T CB -0.383 68.525 68.868 0.068 0.000 0.863 941 T HN 0.279 nan 8.240 nan 0.000 0.428 942 M N 0.769 120.314 119.600 -0.092 0.000 2.117 942 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 942 M C 2.470 178.640 176.300 -0.217 0.000 1.065 942 M CA 1.493 56.729 55.300 -0.106 0.000 1.114 942 M CB -0.393 32.183 32.600 -0.040 0.000 1.361 942 M HN 0.163 nan 8.290 nan 0.000 0.408 943 K N 0.933 121.101 120.400 -0.387 0.000 2.057 943 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 943 K C 1.900 178.341 176.600 -0.266 0.000 1.050 943 K CA 1.585 57.612 56.287 -0.434 0.000 0.935 943 K CB -0.109 31.922 32.500 -0.781 0.000 0.715 943 K HN 0.253 nan 8.250 nan 0.000 0.439 944 A N 1.120 123.803 122.820 -0.228 0.000 1.969 944 A HA -0.007 4.311 4.320 -0.003 0.000 0.218 944 A C 2.326 179.733 177.584 -0.295 0.000 1.169 944 A CA 1.614 53.529 52.037 -0.205 0.000 0.635 944 A CB -0.600 18.303 19.000 -0.162 0.000 0.810 944 A HN 0.510 nan 8.150 nan 0.000 0.445 945 A N -0.323 122.298 122.820 -0.333 0.000 1.898 945 A HA 0.037 4.355 4.320 -0.003 0.000 0.216 945 A C 2.031 179.535 177.584 -0.133 0.000 1.181 945 A CA 1.365 53.183 52.037 -0.364 0.000 0.620 945 A CB -0.477 18.421 19.000 -0.169 0.000 0.819 945 A HN 0.453 nan 8.150 nan 0.000 0.442 946 L N -1.074 120.084 121.223 -0.109 0.000 2.492 946 L HA 0.144 4.483 4.340 -0.003 0.000 0.223 946 L C 1.534 178.367 176.870 -0.062 0.000 1.132 946 L CA 0.484 55.285 54.840 -0.064 0.000 0.850 946 L CB -0.366 41.657 42.059 -0.059 0.000 0.966 946 L HN 0.582 nan 8.230 nan 0.000 0.454 947 G N 1.335 110.082 108.800 -0.088 0.000 2.272 947 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.280 947 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.280 947 G C 0.008 174.872 174.900 -0.059 0.000 1.067 947 G CA -0.199 44.863 45.100 -0.064 0.000 0.902 947 G HN 0.216 nan 8.290 nan 0.000 0.500 948 L N -0.090 121.079 121.223 -0.090 0.000 2.331 948 L HA 0.402 4.740 4.340 -0.003 0.000 0.278 948 L C 0.833 177.668 176.870 -0.058 0.000 1.106 948 L CA -0.767 54.025 54.840 -0.079 0.000 0.824 948 L CB 0.735 42.720 42.059 -0.124 0.000 1.142 948 L HN 0.003 nan 8.230 nan 0.000 0.443 949 K N 0.000 120.383 120.400 -0.028 0.000 2.780 949 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 949 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 949 K CB 0.000 32.501 32.500 0.001 0.000 1.064 949 K HN 0.000 nan 8.250 nan 0.000 0.543