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 1u2k_1_A DATA FIRST_RESID 435 DATA SEQUENCE QDPLPQPIYN PTEQDIIDLK FAIADSGLSV SELVSVAWAS ASTFRGGDKR DATA SEQUENCE GGANGARLAL MPQRDWDVNA AAVRALPVLE KIQKESGKAS LADIIVLAGV DATA SEQUENCE VGVEKAASAA GLSIHVPFAP GRVDARQDQT DIEMFELLEP IADGFRNYRA DATA SEQUENCE RLDVSTTESL LIDKAQQLTL TAPEMTALVG GMRVLGANFD GSKNGVFTDR DATA SEQUENCE VGVLSNDFFV NLLDMRYEWK ATDESKELFE GRDRETGEVK FTASRADLVF DATA SEQUENCE GSNSVLRAVA EVYASSDAHE KFVKDFVAAW VKVMNLDRFD LL 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 435 Q HA 0.000 nan 4.340 nan 0.000 0.214 435 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 435 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 435 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 436 D N 4.071 124.466 120.400 -0.008 0.000 2.500 436 D HA 0.361 4.997 4.640 -0.008 0.000 0.219 436 D C -0.850 175.443 176.300 -0.011 0.000 1.137 436 D CA -1.370 52.625 54.000 -0.010 0.000 0.946 436 D CB 1.627 42.421 40.800 -0.010 0.000 1.022 436 D HN 0.487 nan 8.370 nan 0.000 0.518 437 P HA -0.115 nan 4.420 nan 0.000 0.213 437 P C 0.537 177.828 177.300 -0.015 0.000 1.170 437 P CA 0.554 63.647 63.100 -0.012 0.000 0.898 437 P CB 0.471 32.164 31.700 -0.011 0.000 0.787 438 L N 0.559 121.772 121.223 -0.018 0.000 2.452 438 L HA 0.233 4.569 4.340 -0.008 0.000 0.267 438 L C -1.831 175.023 176.870 -0.027 0.000 1.188 438 L CA -1.791 53.035 54.840 -0.023 0.000 0.821 438 L CB -0.776 41.269 42.059 -0.025 0.000 1.102 438 L HN -0.059 nan 8.230 nan 0.000 0.470 439 P HA 0.096 nan 4.420 nan 0.000 0.269 439 P C -0.556 176.714 177.300 -0.051 0.000 1.215 439 P CA -0.475 62.601 63.100 -0.039 0.000 0.780 439 P CB 0.456 32.130 31.700 -0.044 0.000 0.898 440 Q N 2.257 122.026 119.800 -0.051 0.000 2.386 440 Q HA 0.116 4.451 4.340 -0.008 0.000 0.282 440 Q C -1.958 173.962 176.000 -0.133 0.000 1.050 440 Q CA -0.679 55.086 55.803 -0.065 0.000 0.918 440 Q CB -0.702 28.013 28.738 -0.039 0.000 1.266 440 Q HN 0.311 nan 8.270 nan 0.000 0.423 441 P HA -0.012 nan 4.420 nan 0.000 0.267 441 P C -0.914 176.045 177.300 -0.569 0.000 1.200 441 P CA 0.123 62.998 63.100 -0.375 0.000 0.772 441 P CB 0.460 31.873 31.700 -0.478 0.000 0.855 442 I N 2.745 123.035 120.570 -0.467 0.000 2.359 442 I HA 0.267 4.433 4.170 -0.008 0.000 0.294 442 I C 0.031 175.896 176.117 -0.421 0.000 0.987 442 I CA -0.792 60.290 61.300 -0.363 0.000 1.225 442 I CB 0.125 38.028 38.000 -0.162 0.000 1.366 442 I HN 0.355 nan 8.210 nan 0.000 0.466 443 Y N 4.097 124.396 120.300 -0.002 0.000 2.446 443 Y HA 0.367 4.913 4.550 -0.007 0.000 0.338 443 Y C 0.499 176.402 175.900 0.006 0.000 1.055 443 Y CA -0.701 57.402 58.100 0.006 0.000 1.101 443 Y CB 1.518 39.985 38.460 0.011 0.000 1.221 443 Y HN 0.531 nan 8.280 nan 0.000 0.460 444 N N 3.018 121.826 118.700 0.179 0.000 2.726 444 N HA 0.328 5.064 4.740 -0.008 0.000 0.253 444 N C -3.106 172.466 175.510 0.103 0.000 1.530 444 N CA -1.758 51.359 53.050 0.112 0.000 0.772 444 N CB 0.722 39.248 38.487 0.064 0.000 1.220 444 N HN 0.175 nan 8.380 nan 0.000 0.508 445 P HA 0.024 nan 4.420 nan 0.000 0.263 445 P C 0.112 177.460 177.300 0.079 0.000 1.175 445 P CA 0.229 63.384 63.100 0.092 0.000 0.761 445 P CB 0.487 32.248 31.700 0.102 0.000 0.794 446 T N -0.967 113.627 114.554 0.067 0.000 2.884 446 T HA 0.252 4.597 4.350 -0.008 0.000 0.277 446 T C 1.137 175.877 174.700 0.066 0.000 0.976 446 T CA -0.442 61.693 62.100 0.058 0.000 0.956 446 T CB 0.842 69.737 68.868 0.044 0.000 1.113 446 T HN 0.116 nan 8.240 nan 0.000 0.554 447 E N -0.365 119.871 120.200 0.060 0.000 2.204 447 E HA -0.065 4.280 4.350 -0.008 0.000 0.195 447 E C 2.069 178.703 176.600 0.058 0.000 0.990 447 E CA 1.047 57.487 56.400 0.067 0.000 0.821 447 E CB -0.184 29.548 29.700 0.054 0.000 0.750 447 E HN 0.723 nan 8.360 nan 0.000 0.477 448 Q N 0.184 120.011 119.800 0.044 0.000 2.204 448 Q HA -0.059 4.276 4.340 -0.008 0.000 0.198 448 Q C 1.132 177.150 176.000 0.030 0.000 0.946 448 Q CA 1.099 56.922 55.803 0.032 0.000 0.859 448 Q CB 0.103 28.854 28.738 0.021 0.000 0.946 448 Q HN 0.116 nan 8.270 nan 0.000 0.474 449 D N 0.477 120.897 120.400 0.033 0.000 2.154 449 D HA -0.224 4.411 4.640 -0.008 0.000 0.190 449 D C 1.765 178.082 176.300 0.029 0.000 1.003 449 D CA 1.778 55.797 54.000 0.031 0.000 0.849 449 D CB -0.245 40.581 40.800 0.043 0.000 0.942 449 D HN 0.387 nan 8.370 nan 0.000 0.446 450 I N 0.540 121.137 120.570 0.045 0.000 2.202 450 I HA -0.224 3.942 4.170 -0.008 0.000 0.242 450 I C 2.232 178.357 176.117 0.012 0.000 1.091 450 I CA 0.376 61.692 61.300 0.027 0.000 1.368 450 I CB -0.222 37.829 38.000 0.086 0.000 1.058 450 I HN -0.035 nan 8.210 nan 0.000 0.410 451 I N 1.248 121.842 120.570 0.041 0.000 2.113 451 I HA -0.365 3.801 4.170 -0.008 0.000 0.242 451 I C 2.233 178.397 176.117 0.080 0.000 1.057 451 I CA 1.868 63.202 61.300 0.056 0.000 1.314 451 I CB -1.375 36.658 38.000 0.055 0.000 1.022 451 I HN 0.338 nan 8.210 nan 0.000 0.408 452 D N 0.123 120.556 120.400 0.054 0.000 2.178 452 D HA -0.107 4.528 4.640 -0.008 0.000 0.202 452 D C 2.466 178.814 176.300 0.080 0.000 0.974 452 D CA 0.839 54.874 54.000 0.058 0.000 0.841 452 D CB -0.032 40.767 40.800 -0.003 0.000 0.953 452 D HN 0.336 nan 8.370 nan 0.000 0.478 453 L N 0.624 121.865 121.223 0.030 0.000 2.109 453 L HA -0.110 4.225 4.340 -0.008 0.000 0.207 453 L C 2.408 179.274 176.870 -0.007 0.000 1.086 453 L CA 0.929 55.769 54.840 -0.000 0.000 0.760 453 L CB -0.122 41.906 42.059 -0.051 0.000 0.910 453 L HN -0.085 nan 8.230 nan 0.000 0.437 454 K N -0.376 120.016 120.400 -0.014 0.000 2.057 454 K HA -0.220 4.096 4.320 -0.008 0.000 0.207 454 K C 2.032 178.642 176.600 0.017 0.000 1.049 454 K CA 1.637 57.908 56.287 -0.027 0.000 0.931 454 K CB -0.295 32.184 32.500 -0.035 0.000 0.714 454 K HN 0.091 nan 8.250 nan 0.000 0.440 455 F N 1.510 121.438 119.950 -0.038 0.000 2.095 455 F HA -0.291 4.231 4.527 -0.007 0.000 0.298 455 F C 2.209 177.992 175.800 -0.027 0.000 1.104 455 F CA 1.549 59.533 58.000 -0.027 0.000 1.232 455 F CB -0.177 38.812 39.000 -0.019 0.000 0.987 455 F HN 0.014 nan 8.300 nan 0.000 0.475 456 A N 0.568 123.584 122.820 0.327 0.000 1.902 456 A HA -0.170 4.146 4.320 -0.008 0.000 0.217 456 A C 2.221 179.837 177.584 0.054 0.000 1.181 456 A CA 2.015 54.174 52.037 0.204 0.000 0.623 456 A CB -1.157 17.911 19.000 0.112 0.000 0.818 456 A HN 0.522 nan 8.150 nan 0.000 0.443 457 I N -0.465 120.106 120.570 0.002 0.000 2.286 457 I HA -0.206 3.960 4.170 -0.008 0.000 0.245 457 I C 2.917 178.991 176.117 -0.072 0.000 1.104 457 I CA 0.869 62.147 61.300 -0.036 0.000 1.397 457 I CB -0.287 37.682 38.000 -0.052 0.000 1.072 457 I HN 0.346 nan 8.210 nan 0.000 0.417 458 A N -0.025 122.720 122.820 -0.125 0.000 1.978 458 A HA -0.277 4.039 4.320 -0.008 0.000 0.220 458 A C 1.855 179.322 177.584 -0.195 0.000 1.170 458 A CA 2.209 54.136 52.037 -0.183 0.000 0.636 458 A CB -0.485 18.352 19.000 -0.271 0.000 0.810 458 A HN 0.408 nan 8.150 nan 0.000 0.448 459 D N -0.903 119.377 120.400 -0.200 0.000 2.340 459 D HA 0.030 4.665 4.640 -0.008 0.000 0.217 459 D C 1.636 177.907 176.300 -0.047 0.000 1.081 459 D CA 0.800 54.716 54.000 -0.140 0.000 0.842 459 D CB -0.010 40.735 40.800 -0.092 0.000 0.934 459 D HN 0.423 nan 8.370 nan 0.000 0.511 460 S N -1.662 114.014 115.700 -0.040 0.000 2.593 460 S HA 0.263 4.728 4.470 -0.008 0.000 0.217 460 S C 1.890 176.480 174.600 -0.018 0.000 0.966 460 S CA 0.391 58.581 58.200 -0.015 0.000 0.914 460 S CB 0.090 63.282 63.200 -0.013 0.000 0.776 460 S HN 0.280 nan 8.310 nan 0.000 0.523 461 G N 1.156 109.939 108.800 -0.028 0.000 2.212 461 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.266 461 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.266 461 G C 0.064 174.951 174.900 -0.022 0.000 0.978 461 G CA 0.298 45.384 45.100 -0.024 0.000 0.632 461 G HN 0.553 nan 8.290 nan 0.000 0.537 462 L N 2.204 123.414 121.223 -0.022 0.000 2.499 462 L HA 0.335 4.671 4.340 -0.008 0.000 0.273 462 L C 1.521 178.376 176.870 -0.025 0.000 1.195 462 L CA 0.508 55.337 54.840 -0.018 0.000 0.882 462 L CB 0.659 42.709 42.059 -0.015 0.000 1.133 462 L HN 0.528 nan 8.230 nan 0.000 0.483 463 S N 2.110 117.798 115.700 -0.020 0.000 2.632 463 S HA 0.212 4.678 4.470 -0.008 0.000 0.267 463 S C 1.198 175.779 174.600 -0.031 0.000 1.276 463 S CA -1.011 57.172 58.200 -0.028 0.000 0.998 463 S CB 1.703 64.889 63.200 -0.024 0.000 0.953 463 S HN 0.333 nan 8.310 nan 0.000 0.547 464 V N 1.885 121.772 119.914 -0.044 0.000 2.278 464 V HA -0.218 3.897 4.120 -0.008 0.000 0.251 464 V C 2.779 178.846 176.094 -0.044 0.000 1.062 464 V CA 2.623 64.888 62.300 -0.057 0.000 1.038 464 V CB -1.446 30.330 31.823 -0.079 0.000 0.646 464 V HN 0.981 nan 8.190 nan 0.000 0.447 465 S N -0.574 115.104 115.700 -0.035 0.000 2.370 465 S HA -0.247 4.219 4.470 -0.008 0.000 0.226 465 S C 1.870 176.480 174.600 0.016 0.000 1.033 465 S CA 1.779 59.969 58.200 -0.016 0.000 1.011 465 S CB -0.334 62.855 63.200 -0.018 0.000 0.852 465 S HN 0.732 nan 8.310 nan 0.000 0.457 466 E N 1.011 121.219 120.200 0.014 0.000 2.072 466 E HA -0.059 4.287 4.350 -0.008 0.000 0.191 466 E C 2.068 178.700 176.600 0.052 0.000 0.985 466 E CA 0.830 57.250 56.400 0.033 0.000 0.801 466 E CB -0.318 29.392 29.700 0.017 0.000 0.750 466 E HN 0.407 nan 8.360 nan 0.000 0.452 467 L N 0.516 121.760 121.223 0.036 0.000 2.017 467 L HA -0.178 4.158 4.340 -0.008 0.000 0.208 467 L C 2.478 179.421 176.870 0.122 0.000 1.073 467 L CA 0.793 55.665 54.840 0.053 0.000 0.745 467 L CB -0.385 41.682 42.059 0.013 0.000 0.894 467 L HN 0.047 nan 8.230 nan 0.000 0.432 468 V N -1.135 118.842 119.914 0.104 0.000 2.427 468 V HA -0.229 3.887 4.120 -0.008 0.000 0.248 468 V C 2.551 178.850 176.094 0.341 0.000 1.051 468 V CA 1.812 64.233 62.300 0.202 0.000 1.048 468 V CB -0.084 31.750 31.823 0.018 0.000 0.666 468 V HN 0.356 nan 8.190 nan 0.000 0.456 469 S N -0.493 115.340 115.700 0.220 0.000 2.355 469 S HA -0.179 4.286 4.470 -0.008 0.000 0.222 469 S C 2.006 176.762 174.600 0.259 0.000 1.031 469 S CA 1.517 59.867 58.200 0.250 0.000 0.993 469 S CB -0.217 63.080 63.200 0.162 0.000 0.859 469 S HN 0.378 nan 8.310 nan 0.000 0.453 470 V N 1.975 121.998 119.914 0.182 0.000 2.295 470 V HA -0.199 3.917 4.120 -0.008 0.000 0.246 470 V C 2.438 178.615 176.094 0.139 0.000 1.049 470 V CA 1.980 64.359 62.300 0.131 0.000 1.024 470 V CB -0.988 30.882 31.823 0.079 0.000 0.648 470 V HN 0.490 nan 8.190 nan 0.000 0.447 471 A N -0.460 122.481 122.820 0.202 0.000 1.908 471 A HA -0.270 4.045 4.320 -0.008 0.000 0.218 471 A C 2.213 179.854 177.584 0.096 0.000 1.181 471 A CA 2.011 54.152 52.037 0.174 0.000 0.627 471 A CB -0.973 18.247 19.000 0.368 0.000 0.818 471 A HN 0.862 nan 8.150 nan 0.000 0.445 472 W N 0.578 121.931 121.300 0.087 0.000 2.409 472 W HA -0.051 4.603 4.660 -0.010 0.000 0.299 472 W C 2.248 178.766 176.519 -0.002 0.000 1.203 472 W CA 1.527 58.867 57.345 -0.009 0.000 1.298 472 W CB -0.274 29.280 29.460 0.157 0.000 1.127 472 W HN 0.419 nan 8.180 nan 0.000 0.528 473 A N 0.237 123.152 122.820 0.159 0.000 1.978 473 A HA -0.238 4.077 4.320 -0.008 0.000 0.220 473 A C 2.125 179.660 177.584 -0.082 0.000 1.170 473 A CA 2.261 54.332 52.037 0.056 0.000 0.636 473 A CB -1.200 17.872 19.000 0.120 0.000 0.810 473 A HN 0.317 nan 8.150 nan 0.000 0.448 474 S N -0.665 114.975 115.700 -0.101 0.000 2.345 474 S HA 0.025 4.490 4.470 -0.008 0.000 0.220 474 S C 2.179 176.654 174.600 -0.209 0.000 1.031 474 S CA 1.470 59.590 58.200 -0.133 0.000 0.996 474 S CB -0.424 62.718 63.200 -0.096 0.000 0.882 474 S HN 0.802 nan 8.310 nan 0.000 0.445 475 A N 0.866 123.479 122.820 -0.344 0.000 2.014 475 A HA 0.042 4.357 4.320 -0.008 0.000 0.218 475 A C 2.203 179.502 177.584 -0.475 0.000 1.163 475 A CA 1.661 53.444 52.037 -0.422 0.000 0.652 475 A CB -0.748 17.895 19.000 -0.594 0.000 0.808 475 A HN 0.732 nan 8.150 nan 0.000 0.449 476 S N -0.195 115.100 115.700 -0.676 0.000 2.603 476 S HA -0.066 4.399 4.470 -0.008 0.000 0.220 476 S C 1.508 175.965 174.600 -0.238 0.000 0.967 476 S CA 1.209 58.967 58.200 -0.737 0.000 0.920 476 S CB -1.039 61.435 63.200 -1.209 0.000 0.773 476 S HN 0.689 nan 8.310 nan 0.000 0.529 477 T N -1.473 113.024 114.554 -0.094 0.000 3.118 477 T HA 0.182 4.527 4.350 -0.008 0.000 0.260 477 T C 0.288 175.012 174.700 0.040 0.000 1.139 477 T CA -0.462 61.666 62.100 0.047 0.000 1.085 477 T CB -0.884 68.061 68.868 0.130 0.000 0.934 477 T HN 0.367 nan 8.240 nan 0.000 0.518 478 F N 3.277 123.160 119.950 -0.112 0.000 2.608 478 F HA 0.309 4.831 4.527 -0.008 0.000 0.380 478 F C 0.594 176.355 175.800 -0.065 0.000 1.083 478 F CA -0.448 57.496 58.000 -0.094 0.000 1.266 478 F CB 0.388 39.303 39.000 -0.143 0.000 1.076 478 F HN -0.029 nan 8.300 nan 0.000 0.574 479 R N 4.205 124.201 120.500 -0.840 0.000 2.513 479 R HA 0.350 4.686 4.340 -0.008 0.000 0.301 479 R C -0.196 175.626 176.300 -0.798 0.000 0.968 479 R CA -0.888 54.893 56.100 -0.531 0.000 0.872 479 R CB 1.636 31.753 30.300 -0.305 0.000 1.177 479 R HN 0.899 nan 8.270 nan 0.000 0.444 480 G N 0.361 109.020 108.800 -0.234 0.000 2.254 480 G HA2 0.304 4.259 3.960 -0.008 0.000 0.253 480 G HA3 0.304 4.259 3.960 -0.008 0.000 0.253 480 G C 0.974 175.798 174.900 -0.126 0.000 1.246 480 G CA 0.854 45.930 45.100 -0.040 0.000 0.946 480 G HN 0.823 nan 8.290 nan 0.000 0.474 481 G N 2.048 110.775 108.800 -0.121 0.000 2.232 481 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.226 481 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.226 481 G C 0.184 175.006 174.900 -0.130 0.000 0.996 481 G CA 0.446 45.494 45.100 -0.087 0.000 0.626 481 G HN 1.072 nan 8.290 nan 0.000 0.509 482 D N -0.074 120.189 120.400 -0.228 0.000 2.185 482 D HA 0.680 5.315 4.640 -0.008 0.000 0.247 482 D C 0.244 176.397 176.300 -0.245 0.000 1.027 482 D CA -0.693 53.176 54.000 -0.219 0.000 0.861 482 D CB 0.962 41.626 40.800 -0.227 0.000 1.202 482 D HN -0.052 nan 8.370 nan 0.000 0.453 483 K N 2.351 122.659 120.400 -0.154 0.000 3.016 483 K HA 0.348 4.663 4.320 -0.008 0.000 0.226 483 K C 0.412 176.962 176.600 -0.084 0.000 1.245 483 K CA -0.060 56.167 56.287 -0.099 0.000 1.174 483 K CB 0.344 32.816 32.500 -0.046 0.000 1.572 483 K HN 0.338 nan 8.250 nan 0.000 0.462 484 R N -1.467 118.960 120.500 -0.122 0.000 2.562 484 R HA 0.270 4.606 4.340 -0.008 0.000 0.191 484 R C 0.756 177.093 176.300 0.062 0.000 0.835 484 R CA 0.253 56.300 56.100 -0.088 0.000 1.036 484 R CB 0.581 30.711 30.300 -0.284 0.000 1.437 484 R HN 0.388 nan 8.270 nan 0.000 0.654 485 G N -0.512 108.274 108.800 -0.022 0.000 2.522 485 G HA2 0.540 4.495 3.960 -0.008 0.000 0.304 485 G HA3 0.540 4.495 3.960 -0.008 0.000 0.304 485 G C -0.322 174.660 174.900 0.137 0.000 1.210 485 G CA 0.032 45.170 45.100 0.065 0.000 0.960 485 G HN 0.478 nan 8.290 nan 0.000 0.497 486 G N -2.112 106.761 108.800 0.123 0.000 2.408 486 G HA2 0.437 4.392 3.960 -0.008 0.000 0.682 486 G HA3 0.437 4.392 3.960 -0.008 0.000 0.682 486 G C 0.644 175.535 174.900 -0.015 0.000 1.303 486 G CA 0.289 45.447 45.100 0.097 0.000 0.966 486 G HN 1.625 nan 8.290 nan 0.000 0.560 487 A N -0.291 122.480 122.820 -0.082 0.000 2.016 487 A HA 0.298 4.614 4.320 -0.008 0.000 0.217 487 A C 1.310 178.852 177.584 -0.069 0.000 1.162 487 A CA 1.662 53.639 52.037 -0.099 0.000 0.662 487 A CB -0.423 18.497 19.000 -0.135 0.000 0.812 487 A HN 1.400 nan 8.150 nan 0.000 0.450 488 N N -0.143 118.522 118.700 -0.058 0.000 2.412 488 N HA 0.298 5.033 4.740 -0.008 0.000 0.254 488 N C 1.070 176.558 175.510 -0.037 0.000 1.232 488 N CA 1.722 54.743 53.050 -0.049 0.000 0.880 488 N CB 0.327 38.786 38.487 -0.046 0.000 1.076 488 N HN 0.671 nan 8.380 nan 0.000 0.458 489 G N 2.224 110.999 108.800 -0.041 0.000 2.232 489 G HA2 -0.122 3.834 3.960 -0.008 0.000 0.226 489 G HA3 -0.122 3.834 3.960 -0.008 0.000 0.226 489 G C 0.459 175.311 174.900 -0.081 0.000 0.996 489 G CA 0.380 45.448 45.100 -0.054 0.000 0.626 489 G HN 1.691 nan 8.290 nan 0.000 0.509 490 A N -0.482 122.290 122.820 -0.080 0.000 2.596 490 A HA -0.272 4.044 4.320 -0.008 0.000 0.300 490 A C 1.571 179.069 177.584 -0.143 0.000 1.495 490 A CA 2.309 54.288 52.037 -0.096 0.000 0.769 490 A CB -1.555 17.402 19.000 -0.072 0.000 1.047 490 A HN 1.025 nan 8.150 nan 0.000 0.436 491 R N -1.154 119.233 120.500 -0.189 0.000 2.280 491 R HA -0.016 4.319 4.340 -0.008 0.000 0.207 491 R C 1.998 178.114 176.300 -0.307 0.000 1.043 491 R CA 1.132 57.054 56.100 -0.296 0.000 1.006 491 R CB -0.250 29.794 30.300 -0.426 0.000 0.885 491 R HN 0.705 nan 8.270 nan 0.000 0.467 492 L N 0.642 121.722 121.223 -0.238 0.000 2.187 492 L HA -0.115 4.221 4.340 -0.008 0.000 0.213 492 L C 1.979 178.723 176.870 -0.211 0.000 1.100 492 L CA 1.718 56.414 54.840 -0.239 0.000 0.765 492 L CB -0.277 41.691 42.059 -0.151 0.000 0.904 492 L HN 0.081 nan 8.230 nan 0.000 0.437 493 A N -1.247 121.470 122.820 -0.172 0.000 2.169 493 A HA 0.237 4.552 4.320 -0.008 0.000 0.212 493 A C 1.017 178.511 177.584 -0.150 0.000 1.153 493 A CA 0.302 52.258 52.037 -0.135 0.000 0.756 493 A CB -0.377 18.563 19.000 -0.100 0.000 0.813 493 A HN 0.401 nan 8.150 nan 0.000 0.471 494 L N -1.085 120.016 121.223 -0.203 0.000 2.299 494 L HA 0.496 4.832 4.340 -0.008 0.000 0.268 494 L C 0.036 176.760 176.870 -0.242 0.000 1.012 494 L CA -1.251 53.468 54.840 -0.203 0.000 0.816 494 L CB 0.524 42.447 42.059 -0.227 0.000 1.355 494 L HN 0.091 nan 8.230 nan 0.000 0.457 495 M N 1.855 121.340 119.600 -0.192 0.000 2.233 495 M HA 0.214 4.689 4.480 -0.008 0.000 0.350 495 M C -1.833 174.343 176.300 -0.206 0.000 1.176 495 M CA -2.208 52.988 55.300 -0.174 0.000 1.150 495 M CB 0.442 32.992 32.600 -0.084 0.000 1.530 495 M HN 0.245 nan 8.290 nan 0.000 0.459 496 P HA 0.151 nan 4.420 nan 0.000 0.267 496 P C 0.563 177.467 177.300 -0.661 0.000 1.289 496 P CA 0.393 63.377 63.100 -0.194 0.000 0.866 496 P CB 0.317 32.083 31.700 0.110 0.000 1.309 497 Q N 0.014 119.244 119.800 -0.950 0.000 2.167 497 Q HA -0.073 4.263 4.340 -0.008 0.000 0.202 497 Q C 2.292 177.812 176.000 -0.800 0.000 0.970 497 Q CA 0.963 55.823 55.803 -1.571 0.000 0.855 497 Q CB -0.300 27.739 28.738 -1.166 0.000 0.911 497 Q HN 0.201 nan 8.270 nan 0.000 0.438 498 R N 0.843 121.069 120.500 -0.456 0.000 2.152 498 R HA -0.131 4.205 4.340 -0.008 0.000 0.232 498 R C 0.385 176.599 176.300 -0.144 0.000 1.117 498 R CA 1.214 57.172 56.100 -0.237 0.000 0.981 498 R CB 0.243 30.442 30.300 -0.167 0.000 0.870 498 R HN 0.276 nan 8.270 nan 0.000 0.451 499 D N -0.910 119.406 120.400 -0.140 0.000 2.424 499 D HA -0.011 4.624 4.640 -0.008 0.000 0.220 499 D C -0.525 175.879 176.300 0.172 0.000 1.150 499 D CA -0.078 53.931 54.000 0.015 0.000 0.831 499 D CB 0.113 40.932 40.800 0.033 0.000 0.981 499 D HN 0.083 nan 8.370 nan 0.000 0.500 500 W N 2.291 123.591 121.300 0.001 0.000 2.210 500 W HA 0.043 4.698 4.660 -0.008 0.000 0.330 500 W C 1.335 177.847 176.519 -0.012 0.000 1.334 500 W CA -0.882 56.457 57.345 -0.011 0.000 1.227 500 W CB 0.267 29.702 29.460 -0.042 0.000 1.178 500 W HN -0.058 nan 8.180 nan 0.000 0.560 501 D N 1.484 122.017 120.400 0.222 0.000 2.157 501 D HA -0.222 4.414 4.640 -0.008 0.000 0.191 501 D C 2.174 178.528 176.300 0.089 0.000 1.004 501 D CA 1.590 55.691 54.000 0.167 0.000 0.854 501 D CB -0.606 40.311 40.800 0.195 0.000 0.936 501 D HN 0.229 nan 8.370 nan 0.000 0.446 502 V N 0.972 120.759 119.914 -0.211 0.000 2.469 502 V HA -0.195 3.921 4.120 -0.008 0.000 0.251 502 V C 1.147 177.256 176.094 0.025 0.000 1.064 502 V CA 1.651 63.657 62.300 -0.489 0.000 1.066 502 V CB -0.274 30.891 31.823 -1.096 0.000 0.667 502 V HN 0.156 nan 8.190 nan 0.000 0.461 503 N N 0.058 118.826 118.700 0.114 0.000 2.383 503 N HA 0.188 4.924 4.740 -0.008 0.000 0.192 503 N C 1.568 177.152 175.510 0.123 0.000 1.141 503 N CA 0.866 53.995 53.050 0.133 0.000 0.851 503 N CB 0.230 38.778 38.487 0.102 0.000 0.976 503 N HN 0.562 nan 8.380 nan 0.000 0.465 504 A N 0.956 123.866 122.820 0.150 0.000 1.940 504 A HA -0.099 4.216 4.320 -0.008 0.000 0.219 504 A C 2.324 179.962 177.584 0.091 0.000 1.176 504 A CA 1.895 54.003 52.037 0.117 0.000 0.631 504 A CB -0.569 18.512 19.000 0.135 0.000 0.814 504 A HN 0.300 nan 8.150 nan 0.000 0.446 505 A N -0.207 122.677 122.820 0.107 0.000 1.873 505 A HA 0.197 4.512 4.320 -0.008 0.000 0.215 505 A C 2.552 180.180 177.584 0.074 0.000 1.186 505 A CA 2.094 54.178 52.037 0.078 0.000 0.616 505 A CB -1.162 17.886 19.000 0.081 0.000 0.823 505 A HN 1.099 nan 8.150 nan 0.000 0.442 506 A N -0.506 122.372 122.820 0.096 0.000 1.892 506 A HA -0.096 4.220 4.320 -0.008 0.000 0.218 506 A C 2.071 179.684 177.584 0.049 0.000 1.188 506 A CA 1.948 54.036 52.037 0.084 0.000 0.631 506 A CB -1.105 17.954 19.000 0.099 0.000 0.822 506 A HN 0.520 nan 8.150 nan 0.000 0.447 507 V N -0.255 119.683 119.914 0.040 0.000 3.383 507 V HA -0.155 3.961 4.120 -0.008 0.000 0.272 507 V C 2.378 178.481 176.094 0.015 0.000 1.181 507 V CA 1.743 64.051 62.300 0.015 0.000 1.171 507 V CB -1.014 30.811 31.823 0.004 0.000 0.800 507 V HN 0.485 nan 8.190 nan 0.000 0.515 508 R N -0.056 120.459 120.500 0.025 0.000 2.161 508 R HA 0.103 4.438 4.340 -0.008 0.000 0.213 508 R C 2.326 178.634 176.300 0.013 0.000 1.055 508 R CA 1.044 57.155 56.100 0.018 0.000 0.996 508 R CB -0.244 30.068 30.300 0.020 0.000 0.901 508 R HN 0.501 nan 8.270 nan 0.000 0.456 509 A N 0.835 123.665 122.820 0.017 0.000 2.066 509 A HA -0.048 4.267 4.320 -0.008 0.000 0.218 509 A C 1.986 179.572 177.584 0.004 0.000 1.157 509 A CA 0.663 52.707 52.037 0.012 0.000 0.670 509 A CB -0.308 18.704 19.000 0.021 0.000 0.804 509 A HN 0.186 nan 8.150 nan 0.000 0.453 510 L N -0.006 121.217 121.223 0.001 0.000 1.990 510 L HA -0.151 4.184 4.340 -0.008 0.000 0.213 510 L C -0.391 176.471 176.870 -0.012 0.000 1.072 510 L CA 1.939 56.773 54.840 -0.010 0.000 0.755 510 L CB -1.250 40.796 42.059 -0.021 0.000 0.889 510 L HN 0.278 nan 8.230 nan 0.000 0.432 511 P HA -0.122 nan 4.420 nan 0.000 0.218 511 P C 1.880 179.176 177.300 -0.007 0.000 1.148 511 P CA 1.163 64.258 63.100 -0.009 0.000 0.822 511 P CB -0.008 31.689 31.700 -0.006 0.000 0.784 512 V N -0.010 119.901 119.914 -0.005 0.000 2.307 512 V HA -0.206 3.910 4.120 -0.008 0.000 0.245 512 V C 2.642 178.732 176.094 -0.007 0.000 1.045 512 V CA 1.585 63.882 62.300 -0.004 0.000 1.024 512 V CB -1.206 30.615 31.823 -0.003 0.000 0.651 512 V HN 0.030 nan 8.190 nan 0.000 0.449 513 L N -0.497 120.720 121.223 -0.010 0.000 2.093 513 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 513 L C 2.514 179.373 176.870 -0.020 0.000 1.085 513 L CA 1.513 56.344 54.840 -0.016 0.000 0.755 513 L CB -0.625 41.423 42.059 -0.017 0.000 0.904 513 L HN 0.373 nan 8.230 nan 0.000 0.435 514 E N 0.297 120.486 120.200 -0.018 0.000 2.077 514 E HA -0.266 4.079 4.350 -0.008 0.000 0.193 514 E C 2.149 178.742 176.600 -0.012 0.000 0.989 514 E CA 1.207 57.596 56.400 -0.018 0.000 0.800 514 E CB 0.040 29.729 29.700 -0.018 0.000 0.746 514 E HN 0.275 nan 8.360 nan 0.000 0.452 515 K N 0.789 121.184 120.400 -0.008 0.000 2.097 515 K HA -0.120 4.195 4.320 -0.008 0.000 0.206 515 K C 1.929 178.527 176.600 -0.003 0.000 1.049 515 K CA 0.939 57.224 56.287 -0.004 0.000 0.933 515 K CB -0.027 32.472 32.500 -0.001 0.000 0.717 515 K HN 0.051 nan 8.250 nan 0.000 0.442 516 I N 0.788 121.354 120.570 -0.006 0.000 2.226 516 I HA -0.292 3.873 4.170 -0.008 0.000 0.245 516 I C 2.767 178.875 176.117 -0.015 0.000 1.100 516 I CA 1.096 62.393 61.300 -0.006 0.000 1.374 516 I CB -0.232 37.763 38.000 -0.008 0.000 1.057 516 I HN 0.388 nan 8.210 nan 0.000 0.413 517 Q N 1.555 121.340 119.800 -0.025 0.000 2.046 517 Q HA -0.220 4.115 4.340 -0.008 0.000 0.200 517 Q C 2.105 178.098 176.000 -0.013 0.000 0.975 517 Q CA 1.735 57.515 55.803 -0.039 0.000 0.836 517 Q CB 0.002 28.708 28.738 -0.053 0.000 0.896 517 Q HN 0.479 nan 8.270 nan 0.000 0.428 518 K N 0.314 120.714 120.400 -0.001 0.000 2.097 518 K HA -0.130 4.186 4.320 -0.008 0.000 0.206 518 K C 2.048 178.657 176.600 0.015 0.000 1.049 518 K CA 1.245 57.541 56.287 0.014 0.000 0.933 518 K CB -0.064 32.443 32.500 0.011 0.000 0.717 518 K HN 0.281 nan 8.250 nan 0.000 0.442 519 E N 0.314 120.518 120.200 0.008 0.000 2.268 519 E HA -0.123 4.222 4.350 -0.008 0.000 0.195 519 E C 1.697 178.303 176.600 0.010 0.000 0.995 519 E CA 1.442 57.847 56.400 0.009 0.000 0.836 519 E CB 0.210 29.913 29.700 0.006 0.000 0.763 519 E HN 0.359 nan 8.360 nan 0.000 0.491 520 S N -1.748 113.958 115.700 0.009 0.000 2.599 520 S HA 0.175 4.640 4.470 -0.008 0.000 0.236 520 S C 1.738 176.357 174.600 0.033 0.000 1.077 520 S CA 0.248 58.455 58.200 0.011 0.000 0.906 520 S CB 0.484 63.683 63.200 -0.003 0.000 0.804 520 S HN 0.273 nan 8.310 nan 0.000 0.497 521 G N 2.360 111.187 108.800 0.044 0.000 2.309 521 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.286 521 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.286 521 G C 0.796 175.806 174.900 0.183 0.000 1.002 521 G CA 0.935 46.112 45.100 0.128 0.000 0.786 521 G HN 0.414 nan 8.290 nan 0.000 0.511 522 K N -0.608 119.832 120.400 0.067 0.000 2.379 522 K HA 0.561 4.876 4.320 -0.008 0.000 0.194 522 K C 1.090 177.670 176.600 -0.033 0.000 1.031 522 K CA 1.088 57.428 56.287 0.089 0.000 1.037 522 K CB 0.604 33.131 32.500 0.045 0.000 0.824 522 K HN 0.980 nan 8.250 nan 0.000 0.516 523 A N 0.595 123.187 122.820 -0.380 0.000 2.587 523 A HA 0.523 4.838 4.320 -0.008 0.000 0.293 523 A C -0.468 176.467 177.584 -1.081 0.000 1.087 523 A CA -0.634 51.013 52.037 -0.650 0.000 0.692 523 A CB 1.066 19.937 19.000 -0.215 0.000 1.291 523 A HN 0.087 nan 8.150 nan 0.000 0.407 524 S N 0.159 115.304 115.700 -0.924 0.000 2.617 524 S HA 0.378 4.843 4.470 -0.008 0.000 0.269 524 S C 0.957 175.415 174.600 -0.237 0.000 1.292 524 S CA -0.110 57.773 58.200 -0.529 0.000 1.010 524 S CB 0.794 63.915 63.200 -0.131 0.000 0.944 524 S HN 1.478 nan 8.310 nan 0.000 0.536 525 L N 1.902 123.050 121.223 -0.125 0.000 2.083 525 L HA 0.064 4.400 4.340 -0.008 0.000 0.209 525 L C 2.558 179.395 176.870 -0.055 0.000 1.083 525 L CA 2.250 57.043 54.840 -0.078 0.000 0.752 525 L CB -1.578 40.450 42.059 -0.050 0.000 0.899 525 L HN 0.954 nan 8.230 nan 0.000 0.433 526 A N -0.794 121.998 122.820 -0.046 0.000 1.883 526 A HA -0.255 4.061 4.320 -0.008 0.000 0.217 526 A C 2.062 179.651 177.584 0.007 0.000 1.186 526 A CA 2.011 54.030 52.037 -0.030 0.000 0.624 526 A CB -0.903 18.078 19.000 -0.031 0.000 0.822 526 A HN 0.495 nan 8.150 nan 0.000 0.444 527 D N -0.248 120.165 120.400 0.022 0.000 2.097 527 D HA -0.107 4.528 4.640 -0.008 0.000 0.195 527 D C 1.791 178.164 176.300 0.121 0.000 0.989 527 D CA 1.135 55.229 54.000 0.157 0.000 0.827 527 D CB -0.283 40.608 40.800 0.151 0.000 0.966 527 D HN 0.499 nan 8.370 nan 0.000 0.456 528 I N 0.327 120.892 120.570 -0.008 0.000 2.394 528 I HA -0.186 3.979 4.170 -0.008 0.000 0.251 528 I C 2.221 178.315 176.117 -0.038 0.000 1.136 528 I CA 0.411 61.675 61.300 -0.060 0.000 1.425 528 I CB 0.037 37.992 38.000 -0.075 0.000 1.079 528 I HN -0.008 nan 8.210 nan 0.000 0.425 529 I N -0.196 120.367 120.570 -0.011 0.000 2.163 529 I HA -0.289 3.877 4.170 -0.008 0.000 0.243 529 I C 2.462 178.602 176.117 0.040 0.000 1.085 529 I CA 1.298 62.602 61.300 0.006 0.000 1.347 529 I CB -0.306 37.689 38.000 -0.008 0.000 1.044 529 I HN 0.005 nan 8.210 nan 0.000 0.408 530 V N 0.686 120.642 119.914 0.069 0.000 2.358 530 V HA -0.274 3.842 4.120 -0.008 0.000 0.246 530 V C 2.362 178.522 176.094 0.110 0.000 1.047 530 V CA 1.485 63.864 62.300 0.132 0.000 1.035 530 V CB -0.453 31.504 31.823 0.224 0.000 0.658 530 V HN 0.403 nan 8.190 nan 0.000 0.452 531 L N -0.017 121.159 121.223 -0.079 0.000 2.127 531 L HA -0.232 4.103 4.340 -0.008 0.000 0.211 531 L C 2.613 179.399 176.870 -0.141 0.000 1.089 531 L CA 1.818 56.442 54.840 -0.360 0.000 0.757 531 L CB -0.596 41.128 42.059 -0.559 0.000 0.899 531 L HN 0.425 nan 8.230 nan 0.000 0.434 532 A N -0.243 122.548 122.820 -0.049 0.000 1.902 532 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 532 A C 2.314 179.937 177.584 0.065 0.000 1.181 532 A CA 1.604 53.639 52.037 -0.003 0.000 0.623 532 A CB -1.109 17.900 19.000 0.015 0.000 0.818 532 A HN 0.487 nan 8.150 nan 0.000 0.443 533 G N -0.568 108.338 108.800 0.178 0.000 2.422 533 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.218 533 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.218 533 G C 1.503 176.555 174.900 0.253 0.000 1.146 533 G CA 1.249 46.574 45.100 0.376 0.000 0.769 533 G HN 0.318 nan 8.290 nan 0.000 0.547 534 V N 0.518 120.543 119.914 0.185 0.000 2.295 534 V HA -0.171 3.944 4.120 -0.008 0.000 0.246 534 V C 3.044 179.116 176.094 -0.036 0.000 1.049 534 V CA 1.558 63.903 62.300 0.075 0.000 1.024 534 V CB -0.419 31.399 31.823 -0.009 0.000 0.648 534 V HN 0.255 nan 8.190 nan 0.000 0.447 535 V N 0.928 120.809 119.914 -0.055 0.000 2.343 535 V HA -0.193 3.922 4.120 -0.008 0.000 0.247 535 V C 2.604 178.652 176.094 -0.077 0.000 1.051 535 V CA 2.230 64.487 62.300 -0.072 0.000 1.036 535 V CB -1.450 30.327 31.823 -0.076 0.000 0.654 535 V HN 0.613 nan 8.190 nan 0.000 0.451 536 G N -0.306 108.454 108.800 -0.067 0.000 2.404 536 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.215 536 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.215 536 G C 1.667 176.475 174.900 -0.153 0.000 1.174 536 G CA 1.128 46.174 45.100 -0.091 0.000 0.780 536 G HN 0.374 nan 8.290 nan 0.000 0.537 537 V N 0.769 120.553 119.914 -0.217 0.000 2.407 537 V HA -0.168 3.948 4.120 -0.008 0.000 0.248 537 V C 2.661 178.653 176.094 -0.170 0.000 1.055 537 V CA 2.145 64.283 62.300 -0.271 0.000 1.049 537 V CB -0.473 31.105 31.823 -0.409 0.000 0.662 537 V HN 0.460 nan 8.190 nan 0.000 0.455 538 E N -0.150 119.976 120.200 -0.122 0.000 2.110 538 E HA -0.231 4.114 4.350 -0.008 0.000 0.193 538 E C 2.320 178.872 176.600 -0.079 0.000 0.988 538 E CA 1.120 57.469 56.400 -0.085 0.000 0.804 538 E CB -0.128 29.534 29.700 -0.064 0.000 0.745 538 E HN 0.544 nan 8.360 nan 0.000 0.458 539 K N 0.381 120.729 120.400 -0.087 0.000 2.057 539 K HA -0.124 4.191 4.320 -0.008 0.000 0.207 539 K C 2.150 178.702 176.600 -0.080 0.000 1.049 539 K CA 1.077 57.317 56.287 -0.078 0.000 0.931 539 K CB -0.101 32.350 32.500 -0.082 0.000 0.714 539 K HN 0.042 nan 8.250 nan 0.000 0.440 540 A N 1.175 123.930 122.820 -0.108 0.000 1.902 540 A HA -0.114 4.202 4.320 -0.008 0.000 0.217 540 A C 2.290 179.825 177.584 -0.082 0.000 1.181 540 A CA 1.875 53.843 52.037 -0.115 0.000 0.623 540 A CB -0.587 18.303 19.000 -0.184 0.000 0.818 540 A HN 0.353 nan 8.150 nan 0.000 0.443 541 A N -0.996 121.774 122.820 -0.085 0.000 1.929 541 A HA 0.028 4.344 4.320 -0.008 0.000 0.216 541 A C 2.414 179.996 177.584 -0.003 0.000 1.176 541 A CA 1.764 53.777 52.037 -0.041 0.000 0.628 541 A CB -0.709 18.254 19.000 -0.062 0.000 0.816 541 A HN 0.416 nan 8.150 nan 0.000 0.444 542 S N -0.048 115.640 115.700 -0.021 0.000 2.356 542 S HA -0.086 4.380 4.470 -0.008 0.000 0.223 542 S C 2.318 176.916 174.600 -0.004 0.000 1.032 542 S CA 1.248 59.442 58.200 -0.010 0.000 1.005 542 S CB -0.475 62.711 63.200 -0.024 0.000 0.867 542 S HN 0.803 nan 8.310 nan 0.000 0.449 543 A N 1.014 123.823 122.820 -0.018 0.000 2.032 543 A HA 0.052 4.367 4.320 -0.008 0.000 0.221 543 A C 2.049 179.629 177.584 -0.006 0.000 1.165 543 A CA 1.674 53.700 52.037 -0.018 0.000 0.645 543 A CB -0.681 18.300 19.000 -0.033 0.000 0.807 543 A HN 0.529 nan 8.150 nan 0.000 0.453 544 A N -2.199 120.633 122.820 0.020 0.000 2.251 544 A HA 0.433 4.748 4.320 -0.008 0.000 0.209 544 A C 1.716 179.349 177.584 0.083 0.000 1.187 544 A CA 1.125 53.192 52.037 0.050 0.000 0.823 544 A CB -0.746 18.354 19.000 0.166 0.000 0.846 544 A HN 1.839 nan 8.150 nan 0.000 0.486 545 G N -1.605 107.229 108.800 0.058 0.000 2.176 545 G HA2 -0.175 3.781 3.960 -0.008 0.000 0.232 545 G HA3 -0.175 3.781 3.960 -0.008 0.000 0.232 545 G C -0.061 174.880 174.900 0.067 0.000 0.986 545 G CA 0.151 45.284 45.100 0.055 0.000 0.643 545 G HN 0.456 nan 8.290 nan 0.000 0.522 546 L N 1.499 122.766 121.223 0.074 0.000 2.322 546 L HA 0.626 4.961 4.340 -0.008 0.000 0.281 546 L C 0.163 177.047 176.870 0.024 0.000 1.014 546 L CA -0.821 54.049 54.840 0.050 0.000 0.815 546 L CB 2.213 44.298 42.059 0.043 0.000 1.247 546 L HN 0.031 nan 8.230 nan 0.000 0.421 547 S N 3.972 119.686 115.700 0.023 0.000 3.729 547 S HA 0.329 4.795 4.470 -0.008 0.000 0.235 547 S C -0.106 174.513 174.600 0.032 0.000 1.367 547 S CA -0.361 57.852 58.200 0.023 0.000 0.907 547 S CB -0.295 62.920 63.200 0.026 0.000 1.471 547 S HN 0.382 nan 8.310 nan 0.000 0.476 548 I N 3.356 123.937 120.570 0.019 0.000 2.474 548 I HA 0.137 4.303 4.170 -0.008 0.000 0.287 548 I C 0.598 176.754 176.117 0.065 0.000 1.048 548 I CA -0.296 61.022 61.300 0.031 0.000 1.383 548 I CB 0.542 38.537 38.000 -0.008 0.000 1.412 548 I HN 0.517 nan 8.210 nan 0.000 0.531 549 H N 7.409 126.487 119.070 0.013 0.000 2.690 549 H HA 0.269 4.820 4.556 -0.008 0.000 0.314 549 H C -1.348 174.005 175.328 0.041 0.000 1.069 549 H CA -0.523 55.541 56.048 0.026 0.000 1.436 549 H CB 1.003 30.784 29.762 0.032 0.000 1.462 549 H HN 0.367 nan 8.280 nan 0.000 0.511 550 V N 9.023 128.648 119.914 -0.481 0.000 2.318 550 V HA 0.160 4.275 4.120 -0.008 0.000 0.271 550 V C -1.949 173.874 176.094 -0.452 0.000 1.030 550 V CA -1.617 60.498 62.300 -0.308 0.000 0.844 550 V CB 0.749 32.513 31.823 -0.098 0.000 1.015 550 V HN 0.788 nan 8.190 nan 0.000 0.460 551 P HA 0.004 nan 4.420 nan 0.000 0.264 551 P C -0.904 176.460 177.300 0.106 0.000 1.179 551 P CA 0.330 63.408 63.100 -0.037 0.000 0.763 551 P CB 0.157 31.898 31.700 0.069 0.000 0.806 552 F N 2.850 122.802 119.950 0.004 0.000 2.536 552 F HA 0.613 5.135 4.527 -0.009 0.000 0.322 552 F C -0.912 174.899 175.800 0.018 0.000 1.144 552 F CA -1.163 56.842 58.000 0.008 0.000 0.924 552 F CB 1.180 40.188 39.000 0.014 0.000 1.181 552 F HN 0.313 nan 8.300 nan 0.000 0.438 553 A N 7.895 130.268 122.820 -0.745 0.000 2.260 553 A HA 0.709 5.024 4.320 -0.008 0.000 0.312 553 A C -2.713 174.273 177.584 -0.996 0.000 1.321 553 A CA -1.459 50.189 52.037 -0.647 0.000 0.928 553 A CB -0.304 18.484 19.000 -0.353 0.000 1.158 553 A HN 0.533 nan 8.150 nan 0.000 0.542 554 P HA 0.592 nan 4.420 nan 0.000 0.276 554 P C 0.916 178.081 177.300 -0.225 0.000 1.261 554 P CA 0.711 63.565 63.100 -0.410 0.000 0.800 554 P CB 1.065 32.715 31.700 -0.084 0.000 1.066 555 G N -0.814 107.918 108.800 -0.112 0.000 2.260 555 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.179 555 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.179 555 G C 0.133 174.993 174.900 -0.066 0.000 1.002 555 G CA -0.560 44.491 45.100 -0.083 0.000 0.677 555 G HN 0.481 nan 8.290 nan 0.000 0.486 556 R N 0.178 120.638 120.500 -0.066 0.000 2.560 556 R HA 0.636 4.971 4.340 -0.008 0.000 0.270 556 R C 0.621 176.927 176.300 0.010 0.000 1.074 556 R CA 0.199 56.271 56.100 -0.047 0.000 1.140 556 R CB 1.556 31.824 30.300 -0.054 0.000 1.073 556 R HN 0.572 nan 8.270 nan 0.000 0.527 557 V N -2.213 117.710 119.914 0.014 0.000 3.113 557 V HA 0.512 4.628 4.120 -0.008 0.000 0.316 557 V C -0.822 175.289 176.094 0.029 0.000 1.125 557 V CA -1.152 61.183 62.300 0.059 0.000 1.026 557 V CB 2.263 34.114 31.823 0.046 0.000 1.080 557 V HN 0.513 nan 8.190 nan 0.000 0.444 558 D N 1.518 121.947 120.400 0.049 0.000 2.168 558 D HA 0.691 5.327 4.640 -0.008 0.000 0.246 558 D C 0.155 176.451 176.300 -0.007 0.000 1.050 558 D CA 0.193 54.200 54.000 0.010 0.000 0.857 558 D CB 1.863 42.681 40.800 0.031 0.000 1.169 558 D HN 1.085 nan 8.370 nan 0.000 0.453 559 A N 2.780 125.575 122.820 -0.041 0.000 2.322 559 A HA 0.486 4.802 4.320 -0.008 0.000 0.269 559 A C 0.349 177.899 177.584 -0.058 0.000 1.094 559 A CA -0.512 51.493 52.037 -0.054 0.000 0.807 559 A CB 0.465 19.409 19.000 -0.094 0.000 1.047 559 A HN 0.518 nan 8.150 nan 0.000 0.487 560 R N 0.898 121.369 120.500 -0.048 0.000 2.532 560 R HA 0.349 4.685 4.340 -0.008 0.000 0.272 560 R C 0.542 176.803 176.300 -0.066 0.000 1.032 560 R CA -0.641 55.431 56.100 -0.048 0.000 1.089 560 R CB 0.434 30.716 30.300 -0.030 0.000 1.098 560 R HN 0.783 nan 8.270 nan 0.000 0.526 561 Q N 0.804 120.564 119.800 -0.067 0.000 2.170 561 Q HA -0.155 4.181 4.340 -0.008 0.000 0.203 561 Q C -0.076 175.894 176.000 -0.049 0.000 0.976 561 Q CA 1.717 57.474 55.803 -0.076 0.000 0.858 561 Q CB 0.038 28.738 28.738 -0.064 0.000 0.907 561 Q HN 0.602 nan 8.270 nan 0.000 0.433 562 D N -0.130 120.252 120.400 -0.031 0.000 2.881 562 D HA 0.095 4.731 4.640 -0.008 0.000 0.240 562 D C -0.222 176.074 176.300 -0.007 0.000 1.249 562 D CA 0.173 54.165 54.000 -0.014 0.000 0.839 562 D CB 0.277 41.071 40.800 -0.010 0.000 1.042 562 D HN 0.296 nan 8.370 nan 0.000 0.475 563 Q N -0.966 118.827 119.800 -0.012 0.000 2.028 563 Q HA 0.133 4.468 4.340 -0.008 0.000 0.207 563 Q C -0.371 175.643 176.000 0.024 0.000 0.776 563 Q CA 0.062 55.869 55.803 0.007 0.000 1.015 563 Q CB 1.446 30.181 28.738 -0.004 0.000 1.215 563 Q HN -0.037 nan 8.270 nan 0.000 0.445 564 T N 1.643 116.199 114.554 0.003 0.000 3.141 564 T HA 0.082 4.428 4.350 -0.008 0.000 0.377 564 T C -1.044 173.707 174.700 0.085 0.000 1.258 564 T CA -0.523 61.557 62.100 -0.034 0.000 1.263 564 T CB 0.680 69.388 68.868 -0.266 0.000 1.066 564 T HN 0.093 nan 8.240 nan 0.000 0.546 565 D N 3.167 123.724 120.400 0.262 0.000 2.382 565 D HA 0.086 4.721 4.640 -0.008 0.000 0.259 565 D C 1.270 177.732 176.300 0.271 0.000 1.224 565 D CA -0.308 53.814 54.000 0.202 0.000 0.894 565 D CB 0.438 41.331 40.800 0.154 0.000 1.127 565 D HN 0.247 nan 8.370 nan 0.000 0.487 566 I N 3.473 124.137 120.570 0.155 0.000 2.252 566 I HA -0.194 3.972 4.170 -0.008 0.000 0.245 566 I C 1.872 178.098 176.117 0.182 0.000 1.102 566 I CA 1.084 62.478 61.300 0.156 0.000 1.385 566 I CB -0.340 37.711 38.000 0.084 0.000 1.064 566 I HN 0.637 nan 8.210 nan 0.000 0.414 567 E N 0.042 120.316 120.200 0.123 0.000 2.038 567 E HA -0.291 4.054 4.350 -0.008 0.000 0.195 567 E C 2.095 178.741 176.600 0.077 0.000 1.000 567 E CA 1.326 57.780 56.400 0.090 0.000 0.803 567 E CB -0.228 29.504 29.700 0.053 0.000 0.750 567 E HN 0.250 nan 8.360 nan 0.000 0.448 568 M N -0.157 119.471 119.600 0.048 0.000 2.202 568 M HA -0.107 4.369 4.480 -0.008 0.000 0.262 568 M C 1.771 177.973 176.300 -0.163 0.000 1.063 568 M CA 1.422 56.673 55.300 -0.080 0.000 1.097 568 M CB -0.445 32.055 32.600 -0.167 0.000 1.382 568 M HN 0.044 nan 8.290 nan 0.000 0.413 569 F N -0.523 119.470 119.950 0.072 0.000 2.512 569 F HA -0.030 4.492 4.527 -0.008 0.000 0.296 569 F C 2.233 178.190 175.800 0.263 0.000 1.110 569 F CA 0.611 58.689 58.000 0.130 0.000 1.446 569 F CB -0.342 38.705 39.000 0.077 0.000 1.092 569 F HN 0.126 nan 8.300 nan 0.000 0.554 570 E N 0.517 120.927 120.200 0.349 0.000 2.204 570 E HA -0.160 4.186 4.350 -0.008 0.000 0.195 570 E C 2.327 179.012 176.600 0.143 0.000 0.990 570 E CA 0.755 57.349 56.400 0.324 0.000 0.821 570 E CB -0.334 29.492 29.700 0.209 0.000 0.750 570 E HN 0.449 nan 8.360 nan 0.000 0.477 571 L N 0.225 121.494 121.223 0.077 0.000 2.191 571 L HA -0.148 4.188 4.340 -0.008 0.000 0.212 571 L C 2.250 179.096 176.870 -0.040 0.000 1.103 571 L CA 0.723 55.556 54.840 -0.012 0.000 0.769 571 L CB -0.237 41.795 42.059 -0.045 0.000 0.908 571 L HN 0.125 nan 8.230 nan 0.000 0.438 572 L N -0.620 120.618 121.223 0.026 0.000 2.567 572 L HA 0.044 4.380 4.340 -0.008 0.000 0.225 572 L C 1.099 177.838 176.870 -0.218 0.000 1.119 572 L CA -0.142 54.702 54.840 0.007 0.000 0.871 572 L CB -0.108 42.058 42.059 0.178 0.000 1.036 572 L HN 0.235 nan 8.230 nan 0.000 0.459 573 E N 3.462 123.318 120.200 -0.573 0.000 2.585 573 E HA -0.019 4.326 4.350 -0.008 0.000 0.252 573 E C -2.035 174.201 176.600 -0.606 0.000 0.981 573 E CA -1.348 54.239 56.400 -1.355 0.000 0.943 573 E CB 0.579 29.436 29.700 -1.405 0.000 0.923 573 E HN 0.007 nan 8.360 nan 0.000 0.486 574 P HA -0.000 nan 4.420 nan 0.000 0.276 574 P C 0.560 177.850 177.300 -0.017 0.000 1.235 574 P CA -0.236 62.785 63.100 -0.133 0.000 0.772 574 P CB 0.716 32.407 31.700 -0.016 0.000 0.871 575 I N 0.944 121.508 120.570 -0.010 0.000 2.614 575 I HA 0.015 4.181 4.170 -0.008 0.000 0.258 575 I C 1.171 177.286 176.117 -0.003 0.000 1.189 575 I CA 0.728 62.021 61.300 -0.011 0.000 1.462 575 I CB -1.595 36.382 38.000 -0.038 0.000 1.092 575 I HN 0.369 nan 8.210 nan 0.000 0.442 576 A N 0.393 123.268 122.820 0.092 0.000 2.577 576 A HA 0.546 4.862 4.320 -0.008 0.000 0.297 576 A C -1.478 176.248 177.584 0.236 0.000 1.060 576 A CA -0.551 51.555 52.037 0.115 0.000 0.697 576 A CB 1.653 20.657 19.000 0.006 0.000 1.281 576 A HN 0.053 nan 8.150 nan 0.000 0.402 577 D N 1.526 122.118 120.400 0.321 0.000 2.346 577 D HA 0.448 5.083 4.640 -0.008 0.000 0.255 577 D C 1.055 177.518 176.300 0.273 0.000 1.276 577 D CA 0.445 54.654 54.000 0.348 0.000 0.941 577 D CB 0.982 42.019 40.800 0.395 0.000 1.199 577 D HN 0.646 nan 8.370 nan 0.000 0.537 578 G N 1.388 110.268 108.800 0.134 0.000 2.598 578 G HA2 -0.172 3.784 3.960 -0.008 0.000 0.215 578 G HA3 -0.172 3.784 3.960 -0.008 0.000 0.215 578 G C 1.084 175.899 174.900 -0.142 0.000 1.131 578 G CA 0.188 45.273 45.100 -0.024 0.000 0.785 578 G HN 0.454 nan 8.290 nan 0.000 0.539 579 F N 0.463 120.453 119.950 0.066 0.000 2.269 579 F HA 0.097 4.615 4.527 -0.014 0.000 0.301 579 F C 2.577 178.264 175.800 -0.189 0.000 1.082 579 F CA 0.914 58.827 58.000 -0.145 0.000 1.360 579 F CB 0.144 38.951 39.000 -0.322 0.000 1.041 579 F HN 0.021 nan 8.300 nan 0.000 0.512 580 R N -0.409 120.182 120.500 0.151 0.000 2.543 580 R HA 0.113 4.448 4.340 -0.008 0.000 0.323 580 R C -0.005 176.454 176.300 0.265 0.000 1.002 580 R CA -0.141 56.056 56.100 0.163 0.000 1.106 580 R CB -0.017 30.444 30.300 0.269 0.000 1.280 580 R HN -0.022 nan 8.270 nan 0.000 0.549 581 N N 0.854 119.664 118.700 0.183 0.000 2.735 581 N HA -0.265 4.471 4.740 -0.008 0.000 0.248 581 N C -1.415 174.280 175.510 0.308 0.000 1.083 581 N CA 0.829 53.995 53.050 0.194 0.000 0.703 581 N CB -1.089 37.492 38.487 0.156 0.000 1.005 581 N HN 0.356 nan 8.380 nan 0.000 0.550 582 Y N 0.647 120.982 120.300 0.059 0.000 2.360 582 Y HA 0.631 5.176 4.550 -0.009 0.000 0.337 582 Y C 0.135 175.956 175.900 -0.131 0.000 1.039 582 Y CA -1.089 56.880 58.100 -0.219 0.000 1.109 582 Y CB 0.982 39.186 38.460 -0.427 0.000 1.201 582 Y HN 0.168 nan 8.280 nan 0.000 0.458 583 R N 4.515 124.537 120.500 -0.797 0.000 2.605 583 R HA 0.696 5.032 4.340 -0.008 0.000 0.291 583 R C -2.023 173.843 176.300 -0.724 0.000 1.226 583 R CA -0.236 55.533 56.100 -0.552 0.000 0.981 583 R CB 0.425 30.597 30.300 -0.214 0.000 1.215 583 R HN 0.788 nan 8.270 nan 0.000 0.428 584 A N 3.657 126.033 122.820 -0.740 0.000 2.293 584 A HA 0.645 4.960 4.320 -0.008 0.000 0.302 584 A C -0.403 177.054 177.584 -0.212 0.000 1.119 584 A CA -0.016 51.763 52.037 -0.430 0.000 0.823 584 A CB 0.286 19.117 19.000 -0.281 0.000 1.097 584 A HN 1.007 nan 8.150 nan 0.000 0.491 585 R N 1.016 121.435 120.500 -0.135 0.000 3.084 585 R HA -0.104 4.231 4.340 -0.008 0.000 0.258 585 R C -1.215 175.042 176.300 -0.072 0.000 0.914 585 R CA -0.082 55.969 56.100 -0.081 0.000 0.646 585 R CB -2.409 27.850 30.300 -0.068 0.000 1.330 585 R HN 0.352 nan 8.270 nan 0.000 0.465 586 L N 1.968 123.153 121.223 -0.064 0.000 2.559 586 L HA 0.116 4.451 4.340 -0.008 0.000 0.274 586 L C 0.910 177.761 176.870 -0.033 0.000 1.205 586 L CA 1.073 55.886 54.840 -0.046 0.000 0.907 586 L CB 0.051 42.090 42.059 -0.034 0.000 1.153 586 L HN 0.586 nan 8.230 nan 0.000 0.490 587 D N 1.504 121.887 120.400 -0.028 0.000 2.801 587 D HA 0.329 4.964 4.640 -0.008 0.000 0.277 587 D C 0.845 177.135 176.300 -0.016 0.000 1.125 587 D CA -0.617 53.369 54.000 -0.024 0.000 1.102 587 D CB 1.581 42.364 40.800 -0.028 0.000 1.400 587 D HN 0.087 nan 8.370 nan 0.000 0.601 588 V N -0.314 119.592 119.914 -0.014 0.000 2.871 588 V HA 0.065 4.180 4.120 -0.008 0.000 0.256 588 V C 1.042 177.131 176.094 -0.008 0.000 1.082 588 V CA 1.022 63.317 62.300 -0.009 0.000 1.105 588 V CB 0.020 31.838 31.823 -0.008 0.000 0.713 588 V HN 0.410 nan 8.190 nan 0.000 0.473 589 S N -0.483 115.210 115.700 -0.011 0.000 2.616 589 S HA 0.288 4.754 4.470 -0.008 0.000 0.277 589 S C 0.186 174.781 174.600 -0.009 0.000 1.234 589 S CA -0.372 57.822 58.200 -0.010 0.000 1.028 589 S CB 1.279 64.473 63.200 -0.011 0.000 0.988 589 S HN 0.390 nan 8.310 nan 0.000 0.522 590 T N 3.816 118.367 114.554 -0.006 0.000 2.817 590 T HA 0.192 4.537 4.350 -0.008 0.000 0.293 590 T C 1.477 176.174 174.700 -0.006 0.000 0.964 590 T CA -0.332 61.767 62.100 -0.002 0.000 1.085 590 T CB 1.024 69.890 68.868 -0.003 0.000 0.921 590 T HN 0.780 nan 8.240 nan 0.000 0.502 591 T N 2.740 117.294 114.554 -0.000 0.000 2.653 591 T HA -0.185 4.161 4.350 -0.008 0.000 0.268 591 T C 2.193 176.886 174.700 -0.013 0.000 1.035 591 T CA 1.685 63.783 62.100 -0.003 0.000 1.154 591 T CB -0.129 68.748 68.868 0.015 0.000 0.862 591 T HN 0.800 nan 8.240 nan 0.000 0.441 592 E N 1.690 121.877 120.200 -0.021 0.000 2.077 592 E HA -0.142 4.204 4.350 -0.008 0.000 0.193 592 E C 2.437 179.009 176.600 -0.046 0.000 0.989 592 E CA 1.710 58.078 56.400 -0.052 0.000 0.800 592 E CB -0.663 28.997 29.700 -0.068 0.000 0.746 592 E HN 0.593 nan 8.360 nan 0.000 0.452 593 S N 1.226 116.911 115.700 -0.026 0.000 2.402 593 S HA -0.071 4.394 4.470 -0.008 0.000 0.229 593 S C 2.268 176.867 174.600 -0.001 0.000 1.021 593 S CA 0.730 58.921 58.200 -0.015 0.000 0.974 593 S CB -0.535 62.659 63.200 -0.010 0.000 0.800 593 S HN 0.326 nan 8.310 nan 0.000 0.484 594 L N 0.562 121.786 121.223 0.002 0.000 2.217 594 L HA 0.084 4.420 4.340 -0.008 0.000 0.211 594 L C 2.685 179.580 176.870 0.041 0.000 1.107 594 L CA 0.751 55.603 54.840 0.020 0.000 0.783 594 L CB -0.520 41.547 42.059 0.013 0.000 0.919 594 L HN 0.349 nan 8.230 nan 0.000 0.442 595 L N -0.175 121.055 121.223 0.011 0.000 2.027 595 L HA -0.206 4.130 4.340 -0.008 0.000 0.206 595 L C 2.653 179.550 176.870 0.045 0.000 1.074 595 L CA 1.275 56.112 54.840 -0.005 0.000 0.745 595 L CB -0.098 41.909 42.059 -0.087 0.000 0.898 595 L HN 0.199 nan 8.230 nan 0.000 0.433 596 I N 0.183 120.765 120.570 0.021 0.000 2.118 596 I HA -0.349 3.816 4.170 -0.008 0.000 0.241 596 I C 2.336 178.505 176.117 0.086 0.000 1.070 596 I CA 1.473 62.802 61.300 0.049 0.000 1.327 596 I CB -1.482 36.524 38.000 0.010 0.000 1.034 596 I HN 0.317 nan 8.210 nan 0.000 0.405 597 D N 0.747 121.188 120.400 0.069 0.000 2.106 597 D HA -0.251 4.385 4.640 -0.008 0.000 0.191 597 D C 2.206 178.579 176.300 0.122 0.000 0.997 597 D CA 1.652 55.697 54.000 0.076 0.000 0.834 597 D CB -0.068 40.763 40.800 0.052 0.000 0.956 597 D HN 0.281 nan 8.370 nan 0.000 0.448 598 K N 0.479 120.979 120.400 0.167 0.000 2.057 598 K HA -0.068 4.248 4.320 -0.008 0.000 0.207 598 K C 1.910 178.708 176.600 0.331 0.000 1.049 598 K CA 1.409 57.849 56.287 0.256 0.000 0.931 598 K CB -0.157 32.556 32.500 0.355 0.000 0.714 598 K HN 0.037 nan 8.250 nan 0.000 0.440 599 A N 0.540 123.582 122.820 0.369 0.000 1.930 599 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 599 A C 2.097 179.820 177.584 0.230 0.000 1.175 599 A CA 1.531 53.804 52.037 0.394 0.000 0.627 599 A CB -0.533 18.708 19.000 0.402 0.000 0.815 599 A HN 0.503 nan 8.150 nan 0.000 0.443 600 Q N -0.753 119.150 119.800 0.172 0.000 2.084 600 Q HA -0.233 4.103 4.340 -0.008 0.000 0.202 600 Q C 2.298 178.371 176.000 0.121 0.000 0.978 600 Q CA 1.697 57.574 55.803 0.124 0.000 0.844 600 Q CB -0.134 28.657 28.738 0.090 0.000 0.898 600 Q HN 0.796 nan 8.270 nan 0.000 0.426 601 Q N -0.004 119.871 119.800 0.124 0.000 2.096 601 Q HA -0.158 4.177 4.340 -0.008 0.000 0.204 601 Q C 1.793 177.908 176.000 0.192 0.000 0.982 601 Q CA 1.117 56.988 55.803 0.114 0.000 0.850 601 Q CB -0.072 28.716 28.738 0.083 0.000 0.901 601 Q HN 0.387 nan 8.270 nan 0.000 0.422 602 L N 0.969 122.299 121.223 0.178 0.000 2.610 602 L HA -0.015 4.320 4.340 -0.008 0.000 0.232 602 L C 0.606 177.526 176.870 0.083 0.000 1.149 602 L CA 0.700 55.620 54.840 0.134 0.000 0.872 602 L CB -0.791 41.277 42.059 0.015 0.000 0.992 602 L HN 0.388 nan 8.230 nan 0.000 0.447 603 T N -2.774 111.853 114.554 0.122 0.000 4.146 603 T HA -0.260 4.085 4.350 -0.008 0.000 0.336 603 T C 0.052 174.791 174.700 0.065 0.000 0.762 603 T CA 0.556 62.708 62.100 0.086 0.000 1.914 603 T CB -2.628 66.281 68.868 0.069 0.000 1.897 603 T HN 0.236 nan 8.240 nan 0.000 0.862 604 L N 0.791 122.071 121.223 0.096 0.000 2.375 604 L HA 0.497 4.832 4.340 -0.008 0.000 0.271 604 L C 1.424 178.367 176.870 0.123 0.000 1.107 604 L CA -0.857 54.048 54.840 0.109 0.000 0.806 604 L CB 1.050 43.212 42.059 0.172 0.000 1.146 604 L HN 0.280 nan 8.230 nan 0.000 0.447 605 T N 0.705 115.327 114.554 0.114 0.000 2.770 605 T HA 0.197 4.543 4.350 -0.008 0.000 0.281 605 T C 1.126 175.921 174.700 0.159 0.000 0.981 605 T CA 0.112 62.281 62.100 0.116 0.000 0.955 605 T CB 1.445 70.370 68.868 0.096 0.000 1.060 605 T HN 0.752 nan 8.240 nan 0.000 0.531 606 A N 1.066 123.973 122.820 0.146 0.000 1.897 606 A HA 0.091 4.407 4.320 -0.008 0.000 0.215 606 A C -0.374 177.352 177.584 0.236 0.000 1.181 606 A CA 0.937 53.082 52.037 0.180 0.000 0.620 606 A CB -1.628 17.449 19.000 0.128 0.000 0.821 606 A HN 0.578 nan 8.150 nan 0.000 0.443 607 P HA -0.144 nan 4.420 nan 0.000 0.217 607 P C 1.045 178.523 177.300 0.297 0.000 1.150 607 P CA 1.473 64.721 63.100 0.245 0.000 0.832 607 P CB -0.062 31.735 31.700 0.161 0.000 0.787 608 E N -0.746 119.587 120.200 0.223 0.000 2.047 608 E HA -0.148 4.198 4.350 -0.008 0.000 0.191 608 E C 2.052 178.811 176.600 0.266 0.000 0.987 608 E CA 0.937 57.453 56.400 0.195 0.000 0.799 608 E CB -0.659 29.118 29.700 0.128 0.000 0.752 608 E HN 0.195 nan 8.360 nan 0.000 0.449 609 M N 0.929 120.726 119.600 0.329 0.000 2.213 609 M HA -0.163 4.313 4.480 -0.008 0.000 0.263 609 M C 1.729 178.302 176.300 0.454 0.000 1.062 609 M CA 1.441 57.026 55.300 0.474 0.000 1.105 609 M CB -0.071 32.807 32.600 0.463 0.000 1.385 609 M HN 0.047 nan 8.290 nan 0.000 0.417 610 T N 0.716 115.530 114.554 0.433 0.000 2.809 610 T HA 0.056 4.402 4.350 -0.008 0.000 0.260 610 T C 1.818 176.751 174.700 0.389 0.000 1.039 610 T CA 1.304 63.647 62.100 0.404 0.000 1.141 610 T CB -0.368 68.827 68.868 0.545 0.000 0.869 610 T HN 0.574 nan 8.240 nan 0.000 0.437 611 A N 1.223 124.264 122.820 0.369 0.000 1.908 611 A HA -0.010 4.305 4.320 -0.008 0.000 0.218 611 A C 2.286 180.146 177.584 0.460 0.000 1.181 611 A CA 1.274 53.507 52.037 0.327 0.000 0.627 611 A CB -0.880 18.180 19.000 0.101 0.000 0.818 611 A HN 0.454 nan 8.150 nan 0.000 0.445 612 L N -0.776 120.636 121.223 0.315 0.000 2.056 612 L HA -0.134 4.202 4.340 -0.008 0.000 0.207 612 L C 2.546 179.562 176.870 0.243 0.000 1.078 612 L CA 0.967 55.985 54.840 0.297 0.000 0.749 612 L CB -0.413 41.767 42.059 0.201 0.000 0.901 612 L HN 0.252 nan 8.230 nan 0.000 0.433 613 V N -0.035 119.920 119.914 0.069 0.000 2.343 613 V HA -0.206 3.909 4.120 -0.008 0.000 0.247 613 V C 2.585 178.271 176.094 -0.680 0.000 1.051 613 V CA 1.994 64.091 62.300 -0.338 0.000 1.036 613 V CB -1.253 30.172 31.823 -0.664 0.000 0.654 613 V HN 0.571 nan 8.190 nan 0.000 0.451 614 G N 0.018 108.410 108.800 -0.681 0.000 2.421 614 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.216 614 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.216 614 G C 1.633 176.220 174.900 -0.522 0.000 1.171 614 G CA 0.957 45.414 45.100 -1.071 0.000 0.775 614 G HN 0.577 nan 8.290 nan 0.000 0.543 615 G N 0.816 109.603 108.800 -0.020 0.000 2.421 615 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.216 615 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.216 615 G C 1.896 176.639 174.900 -0.262 0.000 1.171 615 G CA 1.081 46.065 45.100 -0.193 0.000 0.775 615 G HN 0.366 nan 8.290 nan 0.000 0.543 616 M N -0.001 119.538 119.600 -0.102 0.000 2.159 616 M HA -0.003 4.473 4.480 -0.008 0.000 0.263 616 M C 2.730 178.893 176.300 -0.227 0.000 1.063 616 M CA 0.900 56.117 55.300 -0.139 0.000 1.110 616 M CB -0.641 31.867 32.600 -0.154 0.000 1.374 616 M HN 0.072 nan 8.290 nan 0.000 0.411 617 R N 0.877 121.167 120.500 -0.350 0.000 2.097 617 R HA -0.131 4.204 4.340 -0.008 0.000 0.236 617 R C 2.339 178.488 176.300 -0.250 0.000 1.135 617 R CA 1.903 57.791 56.100 -0.353 0.000 0.934 617 R CB -1.637 28.320 30.300 -0.570 0.000 0.846 617 R HN 0.526 nan 8.270 nan 0.000 0.431 618 V N -1.061 118.700 119.914 -0.255 0.000 3.141 618 V HA -0.023 4.093 4.120 -0.008 0.000 0.265 618 V C 1.994 177.996 176.094 -0.154 0.000 1.126 618 V CA 1.246 63.443 62.300 -0.172 0.000 1.141 618 V CB -0.597 31.138 31.823 -0.148 0.000 0.743 618 V HN 0.123 nan 8.190 nan 0.000 0.492 619 L N 1.322 122.435 121.223 -0.184 0.000 2.558 619 L HA 0.474 4.810 4.340 -0.008 0.000 0.225 619 L C 1.806 178.610 176.870 -0.111 0.000 1.128 619 L CA 0.749 55.492 54.840 -0.161 0.000 0.868 619 L CB -0.495 41.440 42.059 -0.207 0.000 1.006 619 L HN 0.602 nan 8.230 nan 0.000 0.454 620 G N -0.007 108.730 108.800 -0.104 0.000 2.142 620 G HA2 -0.254 3.702 3.960 -0.008 0.000 0.225 620 G HA3 -0.254 3.702 3.960 -0.008 0.000 0.225 620 G C 0.694 175.564 174.900 -0.049 0.000 1.015 620 G CA 0.151 45.209 45.100 -0.071 0.000 0.716 620 G HN 0.387 nan 8.290 nan 0.000 0.508 621 A N -0.483 122.302 122.820 -0.059 0.000 2.238 621 A HA 0.347 4.663 4.320 -0.008 0.000 0.208 621 A C 1.132 178.730 177.584 0.023 0.000 1.177 621 A CA 0.385 52.413 52.037 -0.014 0.000 0.804 621 A CB -0.119 18.854 19.000 -0.045 0.000 0.823 621 A HN 0.436 nan 8.150 nan 0.000 0.482 622 N N 0.287 118.987 118.700 0.000 0.000 2.412 622 N HA 0.058 4.794 4.740 -0.008 0.000 0.254 622 N C 0.786 176.341 175.510 0.075 0.000 1.232 622 N CA -0.044 53.039 53.050 0.056 0.000 0.880 622 N CB 0.147 38.633 38.487 -0.002 0.000 1.076 622 N HN 0.464 nan 8.380 nan 0.000 0.458 623 F N 0.928 120.932 119.950 0.088 0.000 2.333 623 F HA -0.072 4.450 4.527 -0.009 0.000 0.300 623 F C 0.902 176.756 175.800 0.090 0.000 1.083 623 F CA 0.800 58.860 58.000 0.100 0.000 1.395 623 F CB 0.039 39.115 39.000 0.128 0.000 1.056 623 F HN 0.358 nan 8.300 nan 0.000 0.529 624 D N -1.207 118.610 120.400 -0.971 0.000 2.599 624 D HA 0.215 4.851 4.640 -0.008 0.000 0.249 624 D C 1.546 177.636 176.300 -0.350 0.000 1.313 624 D CA 0.098 53.639 54.000 -0.765 0.000 0.815 624 D CB -0.073 40.038 40.800 -1.148 0.000 1.077 624 D HN 0.409 nan 8.370 nan 0.000 0.492 625 G N 0.618 109.286 108.800 -0.219 0.000 2.168 625 G HA2 -0.324 3.632 3.960 -0.008 0.000 0.263 625 G HA3 -0.324 3.632 3.960 -0.008 0.000 0.263 625 G C 0.424 175.272 174.900 -0.088 0.000 0.977 625 G CA 0.505 45.535 45.100 -0.116 0.000 0.659 625 G HN 0.709 nan 8.290 nan 0.000 0.533 626 S N -0.495 115.143 115.700 -0.103 0.000 2.558 626 S HA 0.222 4.688 4.470 -0.008 0.000 0.287 626 S C 1.574 176.168 174.600 -0.010 0.000 1.321 626 S CA 1.019 59.195 58.200 -0.039 0.000 1.048 626 S CB 0.607 63.801 63.200 -0.010 0.000 0.844 626 S HN 0.427 nan 8.310 nan 0.000 0.512 627 K N 2.379 122.794 120.400 0.025 0.000 2.459 627 K HA 0.074 4.389 4.320 -0.008 0.000 0.193 627 K C 0.227 176.871 176.600 0.073 0.000 1.030 627 K CA 0.073 56.394 56.287 0.056 0.000 1.026 627 K CB -0.180 32.374 32.500 0.090 0.000 0.809 627 K HN 0.659 nan 8.250 nan 0.000 0.504 628 N N 0.519 119.260 118.700 0.069 0.000 2.411 628 N HA -0.047 4.689 4.740 -0.008 0.000 0.265 628 N C 0.708 176.183 175.510 -0.058 0.000 1.266 628 N CA 0.384 53.486 53.050 0.088 0.000 0.889 628 N CB 0.605 39.156 38.487 0.106 0.000 1.069 628 N HN 0.272 nan 8.380 nan 0.000 0.476 629 G N 1.063 109.733 108.800 -0.216 0.000 2.205 629 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.261 629 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.261 629 G C 0.249 174.591 174.900 -0.929 0.000 0.980 629 G CA -0.154 44.501 45.100 -0.742 0.000 0.632 629 G HN 0.476 nan 8.290 nan 0.000 0.533 630 V N 2.503 122.157 119.914 -0.433 0.000 2.071 630 V HA 0.352 4.468 4.120 -0.008 0.000 0.254 630 V C 0.271 176.322 176.094 -0.072 0.000 1.456 630 V CA -0.380 61.784 62.300 -0.227 0.000 1.383 630 V CB -0.778 31.000 31.823 -0.075 0.000 1.433 630 V HN 0.245 nan 8.190 nan 0.000 0.499 631 F N 2.148 121.987 119.950 -0.186 0.000 2.661 631 F HA 0.506 5.025 4.527 -0.013 0.000 0.356 631 F C 0.846 176.522 175.800 -0.208 0.000 1.244 631 F CA -0.090 57.583 58.000 -0.545 0.000 1.290 631 F CB -0.174 38.291 39.000 -0.891 0.000 1.677 631 F HN 0.347 nan 8.300 nan 0.000 0.649 632 T N -0.316 114.342 114.554 0.173 0.000 2.893 632 T HA 0.213 4.559 4.350 -0.008 0.000 0.337 632 T C -0.252 174.531 174.700 0.138 0.000 1.587 632 T CA -0.734 61.440 62.100 0.123 0.000 1.066 632 T CB 1.221 70.108 68.868 0.032 0.000 1.414 632 T HN 0.333 nan 8.240 nan 0.000 0.488 633 D N 2.602 123.063 120.400 0.102 0.000 2.388 633 D HA 0.129 4.764 4.640 -0.008 0.000 0.221 633 D C 0.600 176.919 176.300 0.032 0.000 1.133 633 D CA -0.153 53.888 54.000 0.068 0.000 0.831 633 D CB 0.402 41.237 40.800 0.058 0.000 0.962 633 D HN 0.558 nan 8.370 nan 0.000 0.502 634 R N 0.174 120.685 120.500 0.019 0.000 2.653 634 R HA 0.367 4.702 4.340 -0.008 0.000 0.269 634 R C -0.545 175.743 176.300 -0.019 0.000 1.603 634 R CA -0.496 55.602 56.100 -0.004 0.000 1.671 634 R CB 0.209 30.502 30.300 -0.012 0.000 1.300 634 R HN -0.245 nan 8.270 nan 0.000 0.668 635 V N 1.485 121.388 119.914 -0.017 0.000 2.673 635 V HA 0.201 4.317 4.120 -0.008 0.000 0.303 635 V C 1.530 177.596 176.094 -0.047 0.000 1.046 635 V CA 1.627 63.906 62.300 -0.036 0.000 1.126 635 V CB 0.970 32.776 31.823 -0.028 0.000 0.934 635 V HN 1.004 nan 8.190 nan 0.000 0.487 636 G N 3.395 112.154 108.800 -0.069 0.000 2.157 636 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.248 636 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.248 636 G C -0.103 174.747 174.900 -0.082 0.000 0.979 636 G CA 0.021 45.075 45.100 -0.078 0.000 0.650 636 G HN 0.802 nan 8.290 nan 0.000 0.529 637 V N 1.009 120.880 119.914 -0.072 0.000 2.459 637 V HA 0.595 4.711 4.120 -0.008 0.000 0.295 637 V C 0.389 176.449 176.094 -0.057 0.000 1.029 637 V CA -0.830 61.435 62.300 -0.057 0.000 0.874 637 V CB 1.717 33.517 31.823 -0.039 0.000 0.985 637 V HN 0.296 nan 8.190 nan 0.000 0.438 638 L N 6.267 127.463 121.223 -0.046 0.000 2.384 638 L HA 0.358 4.694 4.340 -0.008 0.000 0.258 638 L C 0.688 177.696 176.870 0.231 0.000 1.266 638 L CA 0.680 55.503 54.840 -0.028 0.000 1.162 638 L CB -0.191 41.768 42.059 -0.166 0.000 1.375 638 L HN 0.847 nan 8.230 nan 0.000 0.420 639 S N 1.448 117.252 115.700 0.173 0.000 2.747 639 S HA 0.455 4.921 4.470 -0.008 0.000 0.300 639 S C 0.677 175.349 174.600 0.121 0.000 1.121 639 S CA -0.469 57.852 58.200 0.202 0.000 0.995 639 S CB 1.109 64.299 63.200 -0.016 0.000 1.113 639 S HN 0.586 nan 8.310 nan 0.000 0.547 640 N N -0.277 118.449 118.700 0.044 0.000 2.295 640 N HA 0.085 4.821 4.740 -0.008 0.000 0.221 640 N C -0.194 175.279 175.510 -0.062 0.000 1.129 640 N CA -0.126 52.785 53.050 -0.232 0.000 0.836 640 N CB -0.291 38.155 38.487 -0.068 0.000 1.040 640 N HN 0.516 nan 8.380 nan 0.000 0.494 641 D N 0.567 120.927 120.400 -0.067 0.000 2.182 641 D HA -0.146 4.490 4.640 -0.008 0.000 0.201 641 D C 1.182 177.447 176.300 -0.059 0.000 0.986 641 D CA 0.623 54.606 54.000 -0.029 0.000 0.847 641 D CB -0.300 40.492 40.800 -0.013 0.000 0.942 641 D HN 0.323 nan 8.370 nan 0.000 0.467 642 F N 0.307 120.039 119.950 -0.364 0.000 2.126 642 F HA -0.222 4.293 4.527 -0.020 0.000 0.299 642 F C 1.740 177.335 175.800 -0.342 0.000 1.096 642 F CA 1.401 59.121 58.000 -0.468 0.000 1.255 642 F CB -0.263 38.165 39.000 -0.954 0.000 0.997 642 F HN -0.122 nan 8.300 nan 0.000 0.479 643 F N -0.756 119.182 119.950 -0.020 0.000 2.219 643 F HA -0.031 4.505 4.527 0.015 0.000 0.294 643 F C 2.289 178.052 175.800 -0.061 0.000 1.086 643 F CA 1.019 58.990 58.000 -0.048 0.000 1.330 643 F CB -1.370 37.662 39.000 0.055 0.000 1.047 643 F HN -0.261 nan 8.300 nan 0.000 0.495 644 V N 0.767 120.765 119.914 0.140 0.000 2.252 644 V HA -0.331 3.785 4.120 -0.008 0.000 0.249 644 V C 2.213 178.336 176.094 0.048 0.000 1.056 644 V CA 2.218 64.572 62.300 0.091 0.000 1.022 644 V CB -0.709 31.162 31.823 0.079 0.000 0.641 644 V HN 0.359 nan 8.190 nan 0.000 0.445 645 N N -0.093 118.598 118.700 -0.014 0.000 2.216 645 N HA -0.092 4.643 4.740 -0.008 0.000 0.183 645 N C 1.727 177.139 175.510 -0.163 0.000 1.017 645 N CA 1.309 54.331 53.050 -0.047 0.000 0.861 645 N CB -0.396 37.946 38.487 -0.242 0.000 0.986 645 N HN 0.452 nan 8.380 nan 0.000 0.428 646 L N 0.935 121.959 121.223 -0.332 0.000 2.131 646 L HA 0.001 4.337 4.340 -0.008 0.000 0.210 646 L C 1.743 178.552 176.870 -0.101 0.000 1.092 646 L CA 1.281 55.898 54.840 -0.371 0.000 0.759 646 L CB -0.180 41.548 42.059 -0.551 0.000 0.903 646 L HN 0.097 nan 8.230 nan 0.000 0.435 647 L N -1.010 120.206 121.223 -0.011 0.000 2.509 647 L HA 0.073 4.409 4.340 -0.008 0.000 0.222 647 L C 0.356 177.268 176.870 0.070 0.000 1.123 647 L CA -0.154 54.713 54.840 0.045 0.000 0.856 647 L CB -0.403 41.696 42.059 0.066 0.000 0.985 647 L HN 0.190 nan 8.230 nan 0.000 0.456 648 D N 0.809 121.267 120.400 0.097 0.000 2.382 648 D HA -0.003 4.633 4.640 -0.008 0.000 0.259 648 D C 0.946 177.260 176.300 0.022 0.000 1.224 648 D CA 0.181 54.212 54.000 0.052 0.000 0.894 648 D CB 1.267 42.107 40.800 0.066 0.000 1.127 648 D HN 0.050 nan 8.370 nan 0.000 0.487 649 M N 3.113 122.700 119.600 -0.022 0.000 2.686 649 M HA -0.039 4.437 4.480 -0.008 0.000 0.246 649 M C 1.962 178.195 176.300 -0.111 0.000 1.096 649 M CA 0.406 55.693 55.300 -0.020 0.000 1.076 649 M CB -0.074 32.517 32.600 -0.014 0.000 1.504 649 M HN 0.323 nan 8.290 nan 0.000 0.524 650 R N 0.509 120.844 120.500 -0.275 0.000 2.280 650 R HA -0.059 4.277 4.340 -0.008 0.000 0.207 650 R C -0.606 175.402 176.300 -0.486 0.000 1.043 650 R CA 0.689 56.542 56.100 -0.412 0.000 1.006 650 R CB -0.089 29.907 30.300 -0.506 0.000 0.885 650 R HN 0.280 nan 8.270 nan 0.000 0.467 651 Y N 0.999 121.267 120.300 -0.053 0.000 2.387 651 Y HA 0.288 4.832 4.550 -0.010 0.000 0.336 651 Y C -0.109 175.665 175.900 -0.211 0.000 1.067 651 Y CA -1.197 56.784 58.100 -0.198 0.000 1.114 651 Y CB 1.470 39.745 38.460 -0.308 0.000 1.208 651 Y HN 0.048 nan 8.280 nan 0.000 0.458 652 E N 2.977 123.075 120.200 -0.169 0.000 2.187 652 E HA 0.285 4.630 4.350 -0.008 0.000 0.268 652 E C -2.079 174.365 176.600 -0.259 0.000 0.896 652 E CA -0.784 55.556 56.400 -0.098 0.000 0.766 652 E CB 1.030 30.712 29.700 -0.030 0.000 1.142 652 E HN 0.678 nan 8.360 nan 0.000 0.408 653 W N 3.634 124.987 121.300 0.089 0.000 2.478 653 W HA 0.444 5.104 4.660 0.001 0.000 0.318 653 W C -0.148 176.481 176.519 0.184 0.000 1.062 653 W CA -0.651 56.768 57.345 0.124 0.000 1.210 653 W CB 1.575 31.076 29.460 0.067 0.000 1.325 653 W HN 0.260 nan 8.180 nan 0.000 0.496 654 K N 2.362 123.019 120.400 0.429 0.000 2.468 654 K HA 0.697 5.013 4.320 -0.008 0.000 0.252 654 K C -0.549 176.223 176.600 0.286 0.000 0.932 654 K CA -1.163 55.317 56.287 0.321 0.000 0.794 654 K CB 2.264 34.848 32.500 0.141 0.000 1.241 654 K HN 0.489 nan 8.250 nan 0.000 0.428 655 A N 1.034 123.910 122.820 0.094 0.000 2.498 655 A HA 0.085 4.400 4.320 -0.008 0.000 0.239 655 A C 1.182 178.654 177.584 -0.188 0.000 1.068 655 A CA 0.200 51.993 52.037 -0.406 0.000 0.766 655 A CB -0.093 18.666 19.000 -0.403 0.000 1.003 655 A HN 0.844 nan 8.150 nan 0.000 0.497 656 T N -1.415 113.013 114.554 -0.210 0.000 3.148 656 T HA 0.309 4.655 4.350 -0.008 0.000 0.253 656 T C 0.129 174.780 174.700 -0.083 0.000 1.134 656 T CA 0.785 62.827 62.100 -0.096 0.000 1.051 656 T CB -0.778 68.052 68.868 -0.063 0.000 0.959 656 T HN 0.997 nan 8.240 nan 0.000 0.525 657 D N -0.936 119.399 120.400 -0.108 0.000 2.918 657 D HA 0.098 4.734 4.640 -0.008 0.000 0.342 657 D C -0.081 176.174 176.300 -0.075 0.000 1.403 657 D CA -0.641 53.316 54.000 -0.070 0.000 0.776 657 D CB 0.119 40.887 40.800 -0.054 0.000 1.365 657 D HN -0.070 nan 8.370 nan 0.000 0.468 658 E N -0.282 119.891 120.200 -0.046 0.000 2.274 658 E HA 0.007 4.352 4.350 -0.008 0.000 0.194 658 E C 1.762 178.342 176.600 -0.033 0.000 0.996 658 E CA 1.479 57.860 56.400 -0.031 0.000 0.840 658 E CB -0.402 29.288 29.700 -0.016 0.000 0.772 658 E HN 0.425 nan 8.360 nan 0.000 0.491 659 S N 1.043 116.717 115.700 -0.043 0.000 2.402 659 S HA -0.188 4.277 4.470 -0.008 0.000 0.229 659 S C 0.884 175.457 174.600 -0.045 0.000 1.021 659 S CA 0.916 59.095 58.200 -0.035 0.000 0.974 659 S CB -0.215 62.965 63.200 -0.033 0.000 0.800 659 S HN 0.217 nan 8.310 nan 0.000 0.484 660 K N -0.082 120.250 120.400 -0.114 0.000 3.160 660 K HA -0.128 4.188 4.320 -0.008 0.000 0.280 660 K C 0.058 176.575 176.600 -0.139 0.000 1.154 660 K CA 0.973 57.144 56.287 -0.193 0.000 0.822 660 K CB -1.181 31.317 32.500 -0.004 0.000 1.239 660 K HN 0.541 nan 8.250 nan 0.000 0.489 661 E N -0.000 120.133 120.200 -0.111 0.000 2.415 661 E HA 0.114 4.459 4.350 -0.008 0.000 0.197 661 E C 0.564 177.191 176.600 0.045 0.000 1.007 661 E CA 0.225 56.644 56.400 0.033 0.000 0.890 661 E CB 0.490 30.207 29.700 0.029 0.000 0.891 661 E HN 0.369 nan 8.360 nan 0.000 0.496 662 L N 0.698 121.819 121.223 -0.169 0.000 2.362 662 L HA 0.432 4.767 4.340 -0.008 0.000 0.275 662 L C -1.409 175.281 176.870 -0.301 0.000 0.998 662 L CA -0.608 54.200 54.840 -0.053 0.000 0.820 662 L CB 1.111 43.164 42.059 -0.011 0.000 1.270 662 L HN -0.202 nan 8.230 nan 0.000 0.415 663 F N 1.896 121.957 119.950 0.185 0.000 2.551 663 F HA 0.458 4.985 4.527 -0.001 0.000 0.316 663 F C -0.034 175.955 175.800 0.315 0.000 1.089 663 F CA -0.621 57.536 58.000 0.261 0.000 0.915 663 F CB 2.083 41.278 39.000 0.324 0.000 1.186 663 F HN 0.358 nan 8.300 nan 0.000 0.456 664 E N 0.724 121.140 120.200 0.360 0.000 2.179 664 E HA 0.583 4.929 4.350 -0.008 0.000 0.275 664 E C -0.383 176.185 176.600 -0.053 0.000 0.945 664 E CA -0.820 55.680 56.400 0.168 0.000 0.792 664 E CB 2.019 31.743 29.700 0.040 0.000 1.125 664 E HN 0.782 nan 8.360 nan 0.000 0.397 665 G N 2.722 111.188 108.800 -0.556 0.000 2.437 665 G HA2 0.393 4.349 3.960 -0.008 0.000 0.315 665 G HA3 0.393 4.349 3.960 -0.008 0.000 0.315 665 G C -0.476 173.979 174.900 -0.742 0.000 1.210 665 G CA -0.536 43.710 45.100 -1.424 0.000 0.943 665 G HN 0.311 nan 8.290 nan 0.000 0.471 666 R N 1.823 122.041 120.500 -0.470 0.000 2.474 666 R HA 0.224 4.559 4.340 -0.008 0.000 0.295 666 R C -0.632 175.630 176.300 -0.062 0.000 0.980 666 R CA -0.851 55.114 56.100 -0.224 0.000 0.934 666 R CB 1.873 32.084 30.300 -0.149 0.000 1.101 666 R HN 0.541 nan 8.270 nan 0.000 0.469 667 D N 2.190 122.599 120.400 0.015 0.000 2.434 667 D HA -0.041 4.595 4.640 -0.008 0.000 0.252 667 D C 0.705 176.976 176.300 -0.048 0.000 1.185 667 D CA 0.404 54.423 54.000 0.031 0.000 0.886 667 D CB 0.815 41.617 40.800 0.004 0.000 1.148 667 D HN 0.431 nan 8.370 nan 0.000 0.483 668 R N 2.668 123.121 120.500 -0.078 0.000 2.120 668 R HA -0.161 4.175 4.340 -0.008 0.000 0.234 668 R C 1.973 178.240 176.300 -0.056 0.000 1.123 668 R CA 1.456 57.516 56.100 -0.066 0.000 0.975 668 R CB 0.043 30.302 30.300 -0.069 0.000 0.866 668 R HN 0.649 nan 8.270 nan 0.000 0.446 669 E N 0.229 120.392 120.200 -0.061 0.000 2.076 669 E HA -0.116 4.230 4.350 -0.008 0.000 0.190 669 E C 1.701 178.276 176.600 -0.042 0.000 0.979 669 E CA 1.597 57.968 56.400 -0.049 0.000 0.807 669 E CB -0.279 29.392 29.700 -0.049 0.000 0.761 669 E HN 0.288 nan 8.360 nan 0.000 0.454 670 T N -2.930 111.597 114.554 -0.045 0.000 3.035 670 T HA 0.262 4.607 4.350 -0.008 0.000 0.259 670 T C 1.754 176.428 174.700 -0.044 0.000 1.078 670 T CA 0.634 62.708 62.100 -0.042 0.000 1.132 670 T CB 0.173 69.015 68.868 -0.045 0.000 0.900 670 T HN 0.463 nan 8.240 nan 0.000 0.480 671 G N 1.448 110.219 108.800 -0.049 0.000 2.184 671 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.264 671 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.264 671 G C -0.127 174.735 174.900 -0.064 0.000 0.975 671 G CA 0.360 45.428 45.100 -0.052 0.000 0.642 671 G HN 0.929 nan 8.290 nan 0.000 0.536 672 E N 0.817 120.975 120.200 -0.070 0.000 2.259 672 E HA 0.428 4.774 4.350 -0.008 0.000 0.281 672 E C 0.573 177.099 176.600 -0.123 0.000 1.037 672 E CA -0.654 55.695 56.400 -0.084 0.000 0.854 672 E CB 0.888 30.541 29.700 -0.078 0.000 1.051 672 E HN 0.134 nan 8.360 nan 0.000 0.409 673 V N 5.568 125.405 119.914 -0.129 0.000 2.599 673 V HA -0.050 4.065 4.120 -0.008 0.000 0.300 673 V C 1.161 177.106 176.094 -0.249 0.000 1.034 673 V CA 0.598 62.792 62.300 -0.177 0.000 1.115 673 V CB 0.945 32.698 31.823 -0.117 0.000 0.934 673 V HN 0.806 nan 8.190 nan 0.000 0.485 674 K N 3.786 123.938 120.400 -0.414 0.000 2.344 674 K HA 0.323 4.638 4.320 -0.008 0.000 0.200 674 K C -0.184 175.889 176.600 -0.879 0.000 1.132 674 K CA 0.483 56.342 56.287 -0.714 0.000 0.935 674 K CB 0.417 32.307 32.500 -1.016 0.000 1.089 674 K HN 0.453 nan 8.250 nan 0.000 0.496 675 F N -0.025 119.756 119.950 -0.283 0.000 2.629 675 F HA 0.412 4.937 4.527 -0.003 0.000 0.316 675 F C -0.245 175.618 175.800 0.105 0.000 1.081 675 F CA -0.927 57.043 58.000 -0.050 0.000 0.954 675 F CB 1.931 40.874 39.000 -0.095 0.000 1.337 675 F HN -0.071 nan 8.300 nan 0.000 0.474 676 T N -0.770 114.106 114.554 0.536 0.000 2.916 676 T HA 0.974 5.319 4.350 -0.008 0.000 0.292 676 T C -1.027 174.035 174.700 0.603 0.000 1.055 676 T CA -0.841 61.556 62.100 0.495 0.000 1.009 676 T CB 2.022 71.062 68.868 0.287 0.000 1.118 676 T HN 1.095 nan 8.240 nan 0.000 0.497 677 A N 1.187 124.328 122.820 0.535 0.000 2.594 677 A HA 0.824 5.139 4.320 -0.008 0.000 0.295 677 A C 0.023 177.823 177.584 0.359 0.000 1.071 677 A CA -0.629 51.651 52.037 0.406 0.000 0.685 677 A CB 1.274 20.474 19.000 0.333 0.000 1.285 677 A HN 1.517 nan 8.150 nan 0.000 0.405 678 S N 0.587 116.434 115.700 0.244 0.000 2.713 678 S HA 0.452 4.917 4.470 -0.008 0.000 0.277 678 S C 0.936 175.667 174.600 0.218 0.000 1.168 678 S CA -0.421 57.930 58.200 0.251 0.000 0.994 678 S CB 0.700 63.994 63.200 0.156 0.000 1.054 678 S HN 0.721 nan 8.310 nan 0.000 0.555 679 R N 0.229 120.858 120.500 0.216 0.000 2.127 679 R HA -0.068 4.268 4.340 -0.008 0.000 0.238 679 R C 2.381 178.693 176.300 0.020 0.000 1.134 679 R CA 1.319 57.467 56.100 0.079 0.000 0.975 679 R CB -0.992 29.372 30.300 0.106 0.000 0.865 679 R HN 0.770 nan 8.270 nan 0.000 0.447 680 A N 1.397 124.251 122.820 0.057 0.000 2.015 680 A HA -0.142 4.174 4.320 -0.008 0.000 0.219 680 A C 1.384 179.082 177.584 0.190 0.000 1.163 680 A CA 1.397 53.471 52.037 0.063 0.000 0.646 680 A CB -0.113 18.907 19.000 0.033 0.000 0.806 680 A HN 0.194 nan 8.150 nan 0.000 0.448 681 D N -0.209 120.290 120.400 0.165 0.000 2.120 681 D HA -0.066 4.570 4.640 -0.008 0.000 0.202 681 D C 1.519 177.991 176.300 0.287 0.000 0.972 681 D CA 0.788 54.963 54.000 0.291 0.000 0.837 681 D CB -0.313 40.593 40.800 0.176 0.000 0.989 681 D HN 0.279 nan 8.370 nan 0.000 0.469 682 L N 1.130 122.349 121.223 -0.006 0.000 2.376 682 L HA -0.055 4.281 4.340 -0.008 0.000 0.219 682 L C 2.283 179.049 176.870 -0.172 0.000 1.133 682 L CA 0.670 55.371 54.840 -0.232 0.000 0.816 682 L CB -0.487 41.257 42.059 -0.526 0.000 0.933 682 L HN -0.130 nan 8.230 nan 0.000 0.449 683 V N -1.067 118.764 119.914 -0.138 0.000 2.407 683 V HA -0.284 3.831 4.120 -0.008 0.000 0.248 683 V C 2.134 178.062 176.094 -0.276 0.000 1.055 683 V CA 1.523 63.662 62.300 -0.269 0.000 1.049 683 V CB -0.759 30.824 31.823 -0.400 0.000 0.662 683 V HN 0.288 nan 8.190 nan 0.000 0.455 684 F N 1.049 121.009 119.950 0.018 0.000 2.494 684 F HA 0.038 4.546 4.527 -0.033 0.000 0.298 684 F C 2.109 177.928 175.800 0.031 0.000 1.106 684 F CA 1.176 59.232 58.000 0.093 0.000 1.452 684 F CB -0.641 38.519 39.000 0.267 0.000 1.085 684 F HN 0.228 nan 8.300 nan 0.000 0.569 685 G N -2.011 106.820 108.800 0.051 0.000 2.724 685 G HA2 -0.068 3.888 3.960 -0.008 0.000 0.205 685 G HA3 -0.068 3.888 3.960 -0.008 0.000 0.205 685 G C 1.534 176.394 174.900 -0.067 0.000 1.112 685 G CA 0.674 45.752 45.100 -0.036 0.000 0.793 685 G HN 0.322 nan 8.290 nan 0.000 0.526 686 S N -0.270 115.363 115.700 -0.112 0.000 2.511 686 S HA 0.171 4.637 4.470 -0.008 0.000 0.214 686 S C 0.571 175.115 174.600 -0.094 0.000 0.997 686 S CA -0.458 57.671 58.200 -0.118 0.000 0.908 686 S CB -0.201 62.892 63.200 -0.178 0.000 0.803 686 S HN 0.237 nan 8.310 nan 0.000 0.504 687 N N 1.955 120.592 118.700 -0.105 0.000 2.500 687 N HA 0.123 4.858 4.740 -0.008 0.000 0.236 687 N C 1.159 176.638 175.510 -0.051 0.000 1.022 687 N CA 0.332 53.329 53.050 -0.088 0.000 0.935 687 N CB 1.344 39.752 38.487 -0.131 0.000 1.147 687 N HN 0.476 nan 8.380 nan 0.000 0.512 688 S N 1.740 117.420 115.700 -0.033 0.000 2.393 688 S HA -0.258 4.207 4.470 -0.008 0.000 0.234 688 S C 2.018 176.612 174.600 -0.009 0.000 1.064 688 S CA 2.112 60.303 58.200 -0.015 0.000 1.088 688 S CB -0.890 62.303 63.200 -0.012 0.000 0.939 688 S HN 0.474 nan 8.310 nan 0.000 0.448 689 V N -0.431 119.473 119.914 -0.017 0.000 2.548 689 V HA 0.125 4.241 4.120 -0.008 0.000 0.249 689 V C 2.340 178.436 176.094 0.002 0.000 1.055 689 V CA 1.389 63.684 62.300 -0.008 0.000 1.065 689 V CB -1.013 30.803 31.823 -0.012 0.000 0.681 689 V HN 0.449 nan 8.190 nan 0.000 0.462 690 L N -0.330 120.882 121.223 -0.019 0.000 2.209 690 L HA 0.103 4.438 4.340 -0.008 0.000 0.207 690 L C 2.934 179.867 176.870 0.106 0.000 1.094 690 L CA 1.276 56.122 54.840 0.011 0.000 0.790 690 L CB -0.396 41.566 42.059 -0.161 0.000 0.932 690 L HN 0.255 nan 8.230 nan 0.000 0.447 691 R N 0.376 120.917 120.500 0.069 0.000 2.096 691 R HA -0.198 4.137 4.340 -0.008 0.000 0.235 691 R C 2.212 178.556 176.300 0.074 0.000 1.127 691 R CA 1.341 57.501 56.100 0.099 0.000 0.968 691 R CB -0.234 30.097 30.300 0.052 0.000 0.861 691 R HN 0.339 nan 8.270 nan 0.000 0.440 692 A N 0.602 123.446 122.820 0.041 0.000 1.870 692 A HA -0.217 4.099 4.320 -0.008 0.000 0.219 692 A C 2.287 179.876 177.584 0.009 0.000 1.224 692 A CA 2.155 54.203 52.037 0.017 0.000 0.650 692 A CB -1.125 17.881 19.000 0.010 0.000 0.836 692 A HN 0.257 nan 8.150 nan 0.000 0.454 693 V N -0.393 119.544 119.914 0.037 0.000 2.407 693 V HA -0.217 3.898 4.120 -0.008 0.000 0.248 693 V C 3.033 179.125 176.094 -0.002 0.000 1.055 693 V CA 2.034 64.343 62.300 0.015 0.000 1.049 693 V CB -1.028 30.857 31.823 0.104 0.000 0.662 693 V HN 0.682 nan 8.190 nan 0.000 0.455 694 A N 0.495 123.407 122.820 0.154 0.000 1.940 694 A HA -0.277 4.038 4.320 -0.008 0.000 0.219 694 A C 2.203 179.825 177.584 0.062 0.000 1.176 694 A CA 1.985 54.161 52.037 0.232 0.000 0.631 694 A CB -0.520 18.750 19.000 0.449 0.000 0.814 694 A HN 0.806 nan 8.150 nan 0.000 0.446 695 E N 0.138 120.353 120.200 0.025 0.000 2.150 695 E HA -0.126 4.220 4.350 -0.008 0.000 0.193 695 E C 1.660 178.206 176.600 -0.089 0.000 0.985 695 E CA 1.421 57.817 56.400 -0.007 0.000 0.814 695 E CB -0.719 28.985 29.700 0.006 0.000 0.752 695 E HN 0.256 nan 8.360 nan 0.000 0.466 696 V N 0.927 120.724 119.914 -0.195 0.000 2.236 696 V HA -0.338 3.778 4.120 -0.008 0.000 0.255 696 V C 2.144 178.058 176.094 -0.300 0.000 1.068 696 V CA 2.480 64.592 62.300 -0.315 0.000 1.044 696 V CB -1.015 30.487 31.823 -0.535 0.000 0.653 696 V HN 0.364 nan 8.190 nan 0.000 0.448 697 Y N 0.099 120.258 120.300 -0.236 0.000 2.561 697 Y HA 0.299 4.875 4.550 0.043 0.000 0.291 697 Y C 2.227 178.031 175.900 -0.161 0.000 1.141 697 Y CA 0.276 58.181 58.100 -0.324 0.000 1.303 697 Y CB -0.880 37.017 38.460 -0.937 0.000 1.015 697 Y HN 0.211 nan 8.280 nan 0.000 0.547 698 A N -1.219 121.633 122.820 0.054 0.000 2.239 698 A HA 0.317 4.633 4.320 -0.008 0.000 0.209 698 A C 0.824 178.471 177.584 0.104 0.000 1.171 698 A CA 1.165 53.288 52.037 0.144 0.000 0.768 698 A CB -0.304 18.778 19.000 0.136 0.000 0.790 698 A HN 0.203 nan 8.150 nan 0.000 0.478 699 S N -3.759 111.991 115.700 0.085 0.000 2.630 699 S HA 0.255 4.720 4.470 -0.008 0.000 0.274 699 S C -0.059 174.586 174.600 0.074 0.000 0.915 699 S CA -0.016 58.237 58.200 0.088 0.000 1.079 699 S CB -0.230 63.017 63.200 0.078 0.000 1.360 699 S HN 0.464 nan 8.310 nan 0.000 0.455 700 S N 0.207 115.953 115.700 0.076 0.000 2.626 700 S HA 0.457 4.922 4.470 -0.008 0.000 0.243 700 S C 0.094 174.747 174.600 0.088 0.000 1.116 700 S CA 1.287 59.546 58.200 0.099 0.000 1.089 700 S CB 0.047 63.310 63.200 0.106 0.000 1.180 700 S HN 1.350 nan 8.310 nan 0.000 0.523 701 D N -0.102 120.355 120.400 0.096 0.000 3.043 701 D HA -0.245 4.390 4.640 -0.008 0.000 0.215 701 D C 0.588 176.963 176.300 0.125 0.000 1.165 701 D CA 1.566 55.627 54.000 0.103 0.000 0.953 701 D CB -1.339 39.504 40.800 0.072 0.000 1.115 701 D HN 0.444 nan 8.370 nan 0.000 0.392 702 A N -0.711 122.197 122.820 0.147 0.000 2.218 702 A HA -0.048 4.268 4.320 -0.008 0.000 0.209 702 A C 2.004 179.734 177.584 0.243 0.000 1.168 702 A CA 1.131 53.271 52.037 0.172 0.000 0.804 702 A CB -0.832 18.263 19.000 0.159 0.000 0.834 702 A HN 0.662 nan 8.150 nan 0.000 0.482 703 H N 1.160 120.324 119.070 0.157 0.000 2.353 703 H HA -0.195 4.356 4.556 -0.008 0.000 0.300 703 H C 1.960 177.412 175.328 0.206 0.000 1.090 703 H CA 1.946 58.112 56.048 0.197 0.000 1.327 703 H CB 0.106 29.951 29.762 0.137 0.000 1.383 703 H HN 0.793 nan 8.280 nan 0.000 0.508 704 E N 0.570 120.752 120.200 -0.030 0.000 2.072 704 E HA -0.159 4.186 4.350 -0.008 0.000 0.191 704 E C 2.400 178.976 176.600 -0.041 0.000 0.985 704 E CA 0.840 57.172 56.400 -0.113 0.000 0.801 704 E CB -0.253 29.439 29.700 -0.012 0.000 0.750 704 E HN 0.246 nan 8.360 nan 0.000 0.452 705 K N 0.410 120.848 120.400 0.063 0.000 2.148 705 K HA -0.167 4.148 4.320 -0.008 0.000 0.204 705 K C 1.986 178.680 176.600 0.156 0.000 1.050 705 K CA 1.212 57.565 56.287 0.109 0.000 0.942 705 K CB -0.279 32.312 32.500 0.152 0.000 0.724 705 K HN 0.281 nan 8.250 nan 0.000 0.446 706 F N 1.346 121.329 119.950 0.055 0.000 2.171 706 F HA -0.154 4.362 4.527 -0.019 0.000 0.300 706 F C 1.690 177.434 175.800 -0.093 0.000 1.090 706 F CA 1.018 58.963 58.000 -0.093 0.000 1.293 706 F CB -0.326 38.610 39.000 -0.107 0.000 1.013 706 F HN -0.218 nan 8.300 nan 0.000 0.486 707 V N 0.856 120.507 119.914 -0.439 0.000 2.379 707 V HA -0.242 3.873 4.120 -0.008 0.000 0.245 707 V C 2.453 178.378 176.094 -0.282 0.000 1.044 707 V CA 2.048 64.036 62.300 -0.520 0.000 1.036 707 V CB -0.677 30.917 31.823 -0.382 0.000 0.664 707 V HN 0.255 nan 8.190 nan 0.000 0.453 708 K N -0.078 120.229 120.400 -0.155 0.000 2.063 708 K HA -0.219 4.096 4.320 -0.008 0.000 0.208 708 K C 1.897 178.466 176.600 -0.052 0.000 1.048 708 K CA 1.929 58.177 56.287 -0.066 0.000 0.928 708 K CB -0.281 32.209 32.500 -0.016 0.000 0.713 708 K HN 0.441 nan 8.250 nan 0.000 0.442 709 D N 0.053 120.422 120.400 -0.051 0.000 2.149 709 D HA -0.129 4.507 4.640 -0.008 0.000 0.201 709 D C 1.572 177.827 176.300 -0.076 0.000 0.972 709 D CA 0.657 54.654 54.000 -0.005 0.000 0.835 709 D CB -0.234 40.640 40.800 0.124 0.000 0.966 709 D HN 0.070 nan 8.370 nan 0.000 0.476 710 F N 1.368 121.084 119.950 -0.389 0.000 2.095 710 F HA -0.252 4.267 4.527 -0.013 0.000 0.298 710 F C 2.171 177.892 175.800 -0.132 0.000 1.104 710 F CA 1.224 59.013 58.000 -0.351 0.000 1.232 710 F CB -0.262 38.327 39.000 -0.685 0.000 0.987 710 F HN -0.201 nan 8.300 nan 0.000 0.475 711 V N 0.377 120.275 119.914 -0.027 0.000 2.358 711 V HA -0.291 3.825 4.120 -0.008 0.000 0.246 711 V C 2.714 178.799 176.094 -0.015 0.000 1.047 711 V CA 1.720 64.019 62.300 -0.002 0.000 1.035 711 V CB -1.481 30.352 31.823 0.017 0.000 0.658 711 V HN 0.501 nan 8.190 nan 0.000 0.452 712 A N 0.042 122.846 122.820 -0.027 0.000 1.908 712 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 712 A C 2.420 179.980 177.584 -0.040 0.000 1.181 712 A CA 2.217 54.245 52.037 -0.015 0.000 0.627 712 A CB -0.798 18.203 19.000 0.001 0.000 0.818 712 A HN 0.577 nan 8.150 nan 0.000 0.445 713 A N -1.356 121.416 122.820 -0.080 0.000 1.930 713 A HA -0.167 4.149 4.320 -0.008 0.000 0.217 713 A C 2.111 179.628 177.584 -0.112 0.000 1.175 713 A CA 1.346 53.328 52.037 -0.092 0.000 0.627 713 A CB -0.858 18.083 19.000 -0.098 0.000 0.815 713 A HN 0.881 nan 8.150 nan 0.000 0.443 714 W N 0.785 121.845 121.300 -0.400 0.000 2.379 714 W HA -0.145 4.508 4.660 -0.013 0.000 0.307 714 W C 1.619 178.037 176.519 -0.168 0.000 1.200 714 W CA 2.043 59.185 57.345 -0.338 0.000 1.297 714 W CB -0.260 28.917 29.460 -0.472 0.000 1.140 714 W HN 0.184 nan 8.180 nan 0.000 0.507 715 V N 1.786 121.696 119.914 -0.007 0.000 2.515 715 V HA -0.313 3.803 4.120 -0.008 0.000 0.250 715 V C 2.514 178.511 176.094 -0.163 0.000 1.058 715 V CA 2.399 64.654 62.300 -0.075 0.000 1.064 715 V CB -1.000 30.836 31.823 0.022 0.000 0.675 715 V HN 0.168 nan 8.190 nan 0.000 0.461 716 K N 0.270 120.582 120.400 -0.146 0.000 2.026 716 K HA -0.150 4.165 4.320 -0.008 0.000 0.208 716 K C 2.040 178.483 176.600 -0.263 0.000 1.048 716 K CA 1.772 57.961 56.287 -0.164 0.000 0.929 716 K CB -0.235 32.196 32.500 -0.114 0.000 0.713 716 K HN 0.298 nan 8.250 nan 0.000 0.439 717 V N 1.480 121.206 119.914 -0.314 0.000 2.407 717 V HA -0.247 3.869 4.120 -0.008 0.000 0.248 717 V C 2.487 178.283 176.094 -0.496 0.000 1.055 717 V CA 1.474 63.517 62.300 -0.427 0.000 1.049 717 V CB -0.379 31.170 31.823 -0.457 0.000 0.662 717 V HN 0.431 nan 8.190 nan 0.000 0.455 718 M N 0.068 119.365 119.600 -0.506 0.000 2.296 718 M HA -0.053 4.423 4.480 -0.008 0.000 0.265 718 M C 1.361 177.469 176.300 -0.321 0.000 1.064 718 M CA 1.340 56.375 55.300 -0.440 0.000 1.109 718 M CB -1.175 31.202 32.600 -0.370 0.000 1.396 718 M HN 0.365 nan 8.290 nan 0.000 0.430 719 N N 0.133 118.654 118.700 -0.299 0.000 2.251 719 N HA 0.187 4.923 4.740 -0.008 0.000 0.217 719 N C 1.421 176.740 175.510 -0.318 0.000 1.124 719 N CA 0.092 52.987 53.050 -0.258 0.000 0.843 719 N CB 0.149 38.525 38.487 -0.185 0.000 1.024 719 N HN 0.335 nan 8.380 nan 0.000 0.501 720 L N 0.453 121.388 121.223 -0.480 0.000 2.201 720 L HA -0.144 4.191 4.340 -0.008 0.000 0.212 720 L C 1.087 177.557 176.870 -0.667 0.000 1.105 720 L CA 1.157 55.526 54.840 -0.786 0.000 0.775 720 L CB -0.160 40.988 42.059 -1.518 0.000 0.913 720 L HN 0.092 nan 8.230 nan 0.000 0.440 721 D N -0.820 119.367 120.400 -0.356 0.000 2.358 721 D HA -0.039 4.596 4.640 -0.008 0.000 0.224 721 D C 0.816 177.042 176.300 -0.123 0.000 1.123 721 D CA -0.229 53.730 54.000 -0.069 0.000 0.833 721 D CB -0.105 40.746 40.800 0.086 0.000 0.946 721 D HN 0.091 nan 8.370 nan 0.000 0.505 722 R N 0.524 120.907 120.500 -0.195 0.000 2.229 722 R HA 0.268 4.603 4.340 -0.008 0.000 0.328 722 R C -0.527 175.678 176.300 -0.159 0.000 1.009 722 R CA -0.534 55.395 56.100 -0.286 0.000 0.864 722 R CB -0.119 30.006 30.300 -0.292 0.000 1.085 722 R HN -0.096 nan 8.270 nan 0.000 0.453 723 F N 1.032 120.952 119.950 -0.050 0.000 3.091 723 F HA -0.254 4.268 4.527 -0.009 0.000 0.288 723 F C -0.079 175.705 175.800 -0.027 0.000 0.907 723 F CA 1.087 59.064 58.000 -0.038 0.000 1.028 723 F CB -1.803 37.169 39.000 -0.046 0.000 1.022 723 F HN 0.640 nan 8.300 nan 0.000 0.665 724 D N 1.040 121.517 120.400 0.129 0.000 2.339 724 D HA 0.262 4.898 4.640 -0.008 0.000 0.256 724 D C 0.846 177.220 176.300 0.123 0.000 1.214 724 D CA -0.046 54.028 54.000 0.124 0.000 0.877 724 D CB 0.762 41.671 40.800 0.180 0.000 1.111 724 D HN 0.279 nan 8.370 nan 0.000 0.478 725 L N 3.968 125.252 121.223 0.101 0.000 2.095 725 L HA 0.309 4.644 4.340 -0.008 0.000 0.204 725 L C 0.130 177.041 176.870 0.067 0.000 1.080 725 L CA 1.032 55.917 54.840 0.074 0.000 0.759 725 L CB -0.024 42.065 42.059 0.049 0.000 0.914 725 L HN 0.669 nan 8.230 nan 0.000 0.439 726 L N 0.000 121.272 121.223 0.082 0.000 2.949 726 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 726 L CA 0.000 54.886 54.840 0.077 0.000 0.813 726 L CB 0.000 42.082 42.059 0.039 0.000 0.961 726 L HN 0.000 nan 8.230 nan 0.000 0.502