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 2qep_1_B DATA FIRST_RESID 724 DATA SEQUENCE DISTGHMILS YMEDHLKNKN RLEKEWEALC AYQAEPNSSF VAQREENVPK DATA SEQUENCE NRSLAVLTYD HSRVLLKAEN SHSHSDYINA SPIMDXDPRN PAYIATQGPL DATA SEQUENCE PATVADFWQM VWESGCVVIV MLTPLAENGV RQCYHYWPDE GSNLYHIYEV DATA SEQUENCE NLVSEHIWCE DFLVRSFYLK NLQTNETRTV TQFHFLSWYD RGVPSSSRSL DATA SEQUENCE LDFRRKVNKC YRGRSCPIIV HCSDGAGRSG TYVLIDMVLN KMAKGXKEID DATA SEQUENCE IAATLEHLRD QRPGMVQTKE QFEFALTAVA EEVNAILAH 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 724 D HA 0.000 nan 4.640 nan 0.000 0.175 724 D C 0.000 176.268 176.300 -0.054 0.000 2.045 724 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 724 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 725 I N 0.983 121.521 120.570 -0.053 0.000 2.335 725 I HA -0.156 4.016 4.170 0.004 0.000 0.251 725 I C 2.595 178.670 176.117 -0.069 0.000 1.129 725 I CA 1.718 62.961 61.300 -0.094 0.000 1.402 725 I CB -1.348 36.621 38.000 -0.051 0.000 1.069 725 I HN 0.360 nan 8.210 nan 0.000 0.424 726 S N 0.020 115.729 115.700 0.016 0.000 2.348 726 S HA -0.254 4.218 4.470 0.004 0.000 0.221 726 S C 2.217 176.843 174.600 0.044 0.000 1.033 726 S CA 2.498 60.739 58.200 0.069 0.000 1.010 726 S CB -0.564 62.662 63.200 0.043 0.000 0.891 726 S HN 0.677 nan 8.310 nan 0.000 0.442 727 T N 0.914 115.466 114.554 -0.003 0.000 2.833 727 T HA 0.011 4.363 4.350 0.004 0.000 0.269 727 T C 1.829 176.510 174.700 -0.031 0.000 1.054 727 T CA 1.197 63.288 62.100 -0.015 0.000 1.135 727 T CB -0.953 67.894 68.868 -0.035 0.000 0.869 727 T HN 0.567 nan 8.240 nan 0.000 0.466 728 G N 0.651 109.405 108.800 -0.077 0.000 2.446 728 G HA2 -0.249 3.713 3.960 0.004 0.000 0.217 728 G HA3 -0.249 3.713 3.960 0.004 0.000 0.217 728 G C 1.206 176.051 174.900 -0.092 0.000 1.168 728 G CA 0.841 45.867 45.100 -0.124 0.000 0.771 728 G HN 0.573 nan 8.290 nan 0.000 0.551 729 H N -1.210 117.855 119.070 -0.008 0.000 2.353 729 H HA -0.063 4.491 4.556 -0.002 0.000 0.300 729 H C 2.736 178.072 175.328 0.013 0.000 1.090 729 H CA 1.586 57.635 56.048 0.002 0.000 1.327 729 H CB -0.037 29.726 29.762 0.001 0.000 1.383 729 H HN 0.315 nan 8.280 nan 0.000 0.508 730 M N 0.734 120.410 119.600 0.127 0.000 2.144 730 M HA -0.155 4.327 4.480 0.004 0.000 0.260 730 M C 2.663 179.010 176.300 0.079 0.000 1.067 730 M CA 1.772 57.121 55.300 0.082 0.000 1.095 730 M CB -1.331 31.294 32.600 0.041 0.000 1.365 730 M HN 0.503 nan 8.290 nan 0.000 0.406 731 I N -0.966 119.629 120.570 0.042 0.000 2.286 731 I HA 0.000 4.172 4.170 0.004 0.000 0.245 731 I C 2.417 178.597 176.117 0.106 0.000 1.104 731 I CA 2.123 63.444 61.300 0.036 0.000 1.397 731 I CB -1.345 36.635 38.000 -0.034 0.000 1.072 731 I HN 0.571 nan 8.210 nan 0.000 0.417 732 L N 0.440 121.714 121.223 0.084 0.000 2.083 732 L HA -0.215 4.127 4.340 0.004 0.000 0.209 732 L C 2.979 179.913 176.870 0.106 0.000 1.083 732 L CA 1.920 56.813 54.840 0.088 0.000 0.752 732 L CB -0.663 41.449 42.059 0.088 0.000 0.899 732 L HN 0.643 nan 8.230 nan 0.000 0.433 733 S N -0.242 115.530 115.700 0.119 0.000 2.359 733 S HA -0.320 4.152 4.470 0.004 0.000 0.223 733 S C 2.117 176.802 174.600 0.141 0.000 1.039 733 S CA 1.648 59.911 58.200 0.105 0.000 1.042 733 S CB -0.571 62.690 63.200 0.101 0.000 0.915 733 S HN 0.482 nan 8.310 nan 0.000 0.439 734 Y N 0.797 121.144 120.300 0.078 0.000 2.114 734 Y HA -0.168 4.383 4.550 0.002 0.000 0.282 734 Y C 2.414 178.427 175.900 0.189 0.000 1.165 734 Y CA 2.359 60.550 58.100 0.152 0.000 1.148 734 Y CB -0.476 38.014 38.460 0.050 0.000 0.972 734 Y HN 0.326 nan 8.280 nan 0.000 0.504 735 M N 0.430 120.174 119.600 0.240 0.000 2.117 735 M HA -0.181 4.301 4.480 0.004 0.000 0.262 735 M C 2.001 178.306 176.300 0.008 0.000 1.065 735 M CA 1.561 56.937 55.300 0.127 0.000 1.114 735 M CB -0.586 32.072 32.600 0.096 0.000 1.361 735 M HN 0.196 nan 8.290 nan 0.000 0.408 736 E N 0.315 120.518 120.200 0.005 0.000 2.086 736 E HA -0.232 4.120 4.350 0.004 0.000 0.200 736 E C 1.678 178.219 176.600 -0.097 0.000 1.012 736 E CA 1.696 58.076 56.400 -0.034 0.000 0.812 736 E CB -0.487 29.202 29.700 -0.017 0.000 0.743 736 E HN 0.528 nan 8.360 nan 0.000 0.453 737 D N -1.265 119.043 120.400 -0.154 0.000 2.234 737 D HA -0.057 4.585 4.640 0.004 0.000 0.205 737 D C 1.434 177.405 176.300 -0.548 0.000 0.962 737 D CA 0.976 54.770 54.000 -0.344 0.000 0.855 737 D CB -0.024 40.522 40.800 -0.424 0.000 0.951 737 D HN 0.341 nan 8.370 nan 0.000 0.500 738 H N -1.795 117.082 119.070 -0.322 0.000 3.017 738 H HA 0.259 4.817 4.556 0.003 0.000 0.255 738 H C 1.257 176.492 175.328 -0.155 0.000 0.990 738 H CA 0.062 55.933 56.048 -0.296 0.000 1.205 738 H CB 0.860 30.253 29.762 -0.616 0.000 1.460 738 H HN -0.033 nan 8.280 nan 0.000 0.478 739 L N 0.634 121.831 121.223 -0.043 0.000 2.433 739 L HA 0.286 4.628 4.340 0.004 0.000 0.200 739 L C 2.202 179.043 176.870 -0.049 0.000 1.059 739 L CA 1.649 56.458 54.840 -0.052 0.000 0.835 739 L CB -0.808 41.215 42.059 -0.060 0.000 1.076 739 L HN 0.036 nan 8.230 nan 0.000 0.481 740 K N -0.032 120.338 120.400 -0.051 0.000 2.097 740 K HA -0.017 4.305 4.320 0.004 0.000 0.205 740 K C 1.260 177.833 176.600 -0.046 0.000 1.050 740 K CA 1.325 57.585 56.287 -0.044 0.000 0.938 740 K CB -1.262 31.214 32.500 -0.040 0.000 0.718 740 K HN 0.501 nan 8.250 nan 0.000 0.442 741 N N 0.905 119.566 118.700 -0.065 0.000 2.448 741 N HA 0.061 4.803 4.740 0.004 0.000 0.250 741 N C 0.286 175.773 175.510 -0.038 0.000 1.136 741 N CA 0.023 53.035 53.050 -0.063 0.000 0.953 741 N CB 1.303 39.726 38.487 -0.106 0.000 1.251 741 N HN 0.123 nan 8.380 nan 0.000 0.502 742 K N 2.915 123.304 120.400 -0.018 0.000 2.148 742 K HA -0.062 4.260 4.320 0.004 0.000 0.204 742 K C 1.996 178.610 176.600 0.023 0.000 1.050 742 K CA 1.595 57.885 56.287 0.005 0.000 0.942 742 K CB -0.456 32.047 32.500 0.005 0.000 0.724 742 K HN 0.674 nan 8.250 nan 0.000 0.446 743 N N 0.535 119.241 118.700 0.010 0.000 2.244 743 N HA -0.150 4.592 4.740 0.004 0.000 0.183 743 N C 1.914 177.442 175.510 0.031 0.000 1.016 743 N CA 1.237 54.299 53.050 0.021 0.000 0.866 743 N CB -0.316 38.175 38.487 0.006 0.000 0.980 743 N HN 0.049 nan 8.380 nan 0.000 0.430 744 R N -0.376 120.127 120.500 0.006 0.000 2.073 744 R HA 0.038 4.380 4.340 0.004 0.000 0.229 744 R C 2.243 178.601 176.300 0.097 0.000 1.120 744 R CA 1.201 57.309 56.100 0.012 0.000 0.967 744 R CB -0.689 29.555 30.300 -0.093 0.000 0.862 744 R HN 0.492 nan 8.270 nan 0.000 0.436 745 L N 1.866 123.151 121.223 0.104 0.000 1.997 745 L HA -0.253 4.089 4.340 0.004 0.000 0.216 745 L C 2.191 179.218 176.870 0.261 0.000 1.074 745 L CA 2.415 57.377 54.840 0.203 0.000 0.763 745 L CB -0.854 41.278 42.059 0.121 0.000 0.890 745 L HN 0.124 nan 8.230 nan 0.000 0.434 746 E N 0.219 120.527 120.200 0.179 0.000 2.031 746 E HA -0.197 4.155 4.350 0.004 0.000 0.193 746 E C 2.288 179.012 176.600 0.207 0.000 0.994 746 E CA 2.616 59.135 56.400 0.198 0.000 0.800 746 E CB -0.498 29.278 29.700 0.127 0.000 0.752 746 E HN 0.482 nan 8.360 nan 0.000 0.447 747 K N 1.298 121.782 120.400 0.140 0.000 2.044 747 K HA -0.224 4.098 4.320 0.004 0.000 0.210 747 K C 2.215 178.885 176.600 0.117 0.000 1.049 747 K CA 1.987 58.338 56.287 0.106 0.000 0.927 747 K CB -1.170 31.373 32.500 0.072 0.000 0.713 747 K HN 0.478 nan 8.250 nan 0.000 0.443 748 E N -1.328 118.972 120.200 0.166 0.000 2.051 748 E HA -0.152 4.200 4.350 0.004 0.000 0.192 748 E C 2.022 178.681 176.600 0.099 0.000 0.991 748 E CA 0.956 57.452 56.400 0.161 0.000 0.799 748 E CB -0.197 29.673 29.700 0.282 0.000 0.748 748 E HN 0.772 nan 8.360 nan 0.000 0.449 749 W N 1.758 123.056 121.300 -0.002 0.000 2.374 749 W HA -0.273 4.390 4.660 0.004 0.000 0.288 749 W C 2.046 178.532 176.519 -0.055 0.000 1.218 749 W CA 2.178 59.458 57.345 -0.107 0.000 1.245 749 W CB 0.052 29.515 29.460 0.005 0.000 1.126 749 W HN 0.081 nan 8.180 nan 0.000 0.545 750 E N 0.710 120.919 120.200 0.014 0.000 2.106 750 E HA -0.115 4.237 4.350 0.004 0.000 0.192 750 E C 2.049 178.571 176.600 -0.130 0.000 0.984 750 E CA 1.872 58.231 56.400 -0.069 0.000 0.806 750 E CB -1.107 28.615 29.700 0.036 0.000 0.750 750 E HN 0.361 nan 8.360 nan 0.000 0.458 751 A N 0.485 123.254 122.820 -0.084 0.000 1.902 751 A HA 0.014 4.336 4.320 0.004 0.000 0.217 751 A C 2.522 180.020 177.584 -0.143 0.000 1.181 751 A CA 1.497 53.489 52.037 -0.075 0.000 0.623 751 A CB -0.425 18.560 19.000 -0.024 0.000 0.818 751 A HN 0.466 nan 8.150 nan 0.000 0.443 752 L N -0.757 120.295 121.223 -0.286 0.000 2.046 752 L HA -0.270 4.072 4.340 0.004 0.000 0.208 752 L C 2.793 179.429 176.870 -0.390 0.000 1.077 752 L CA 1.399 56.006 54.840 -0.389 0.000 0.747 752 L CB -0.846 40.840 42.059 -0.620 0.000 0.896 752 L HN 0.502 nan 8.230 nan 0.000 0.432 753 C N 0.045 119.008 119.300 -0.562 0.000 2.385 753 C HA -0.249 4.213 4.460 0.004 0.000 0.275 753 C C 3.041 177.928 174.990 -0.173 0.000 1.207 753 C CA 0.938 59.723 59.018 -0.388 0.000 1.760 753 C CB -1.201 26.317 27.740 -0.370 0.000 2.051 753 C HN 0.635 nan 8.230 nan 0.000 0.467 754 A N -1.591 121.156 122.820 -0.122 0.000 2.172 754 A HA -0.046 4.276 4.320 0.004 0.000 0.216 754 A C 0.809 178.385 177.584 -0.013 0.000 1.154 754 A CA 0.377 52.380 52.037 -0.056 0.000 0.701 754 A CB -0.676 18.301 19.000 -0.039 0.000 0.789 754 A HN 0.674 nan 8.150 nan 0.000 0.465 755 Y N 0.968 121.192 120.300 -0.126 0.000 2.569 755 Y HA 0.375 4.927 4.550 0.004 0.000 0.332 755 Y C 0.452 176.311 175.900 -0.067 0.000 1.120 755 Y CA 0.639 58.684 58.100 -0.091 0.000 1.416 755 Y CB -0.106 38.294 38.460 -0.100 0.000 1.210 755 Y HN 0.391 nan 8.280 nan 0.000 0.528 756 Q N 5.529 125.014 119.800 -0.525 0.000 2.368 756 Q HA 0.768 5.110 4.340 0.004 0.000 0.263 756 Q C -0.150 175.463 176.000 -0.645 0.000 1.009 756 Q CA -0.484 55.071 55.803 -0.412 0.000 0.818 756 Q CB 0.877 29.465 28.738 -0.248 0.000 1.239 756 Q HN 1.138 nan 8.270 nan 0.000 0.464 757 A N 1.781 124.318 122.820 -0.471 0.000 2.492 757 A HA 0.539 4.861 4.320 0.004 0.000 0.236 757 A C 0.105 177.485 177.584 -0.340 0.000 1.078 757 A CA 0.430 52.248 52.037 -0.365 0.000 0.773 757 A CB 0.511 19.413 19.000 -0.164 0.000 1.023 757 A HN 0.878 nan 8.150 nan 0.000 0.504 758 E N 0.701 120.709 120.200 -0.319 0.000 2.349 758 E HA 0.435 4.787 4.350 0.004 0.000 0.290 758 E C -2.649 173.746 176.600 -0.341 0.000 0.901 758 E CA -1.070 55.151 56.400 -0.298 0.000 0.800 758 E CB 1.044 30.614 29.700 -0.217 0.000 1.303 758 E HN 0.626 nan 8.360 nan 0.000 0.397 759 P HA 0.302 nan 4.420 nan 0.000 0.272 759 P C -0.555 176.371 177.300 -0.622 0.000 1.230 759 P CA -0.258 62.549 63.100 -0.488 0.000 0.788 759 P CB 0.710 32.120 31.700 -0.483 0.000 0.949 760 N N -1.079 117.383 118.700 -0.397 0.000 2.475 760 N HA 0.037 4.779 4.740 0.004 0.000 0.272 760 N C -0.830 174.617 175.510 -0.104 0.000 1.482 760 N CA -0.442 52.322 53.050 -0.477 0.000 0.863 760 N CB -0.114 38.191 38.487 -0.302 0.000 1.400 760 N HN 0.076 nan 8.380 nan 0.000 0.489 761 S N 0.346 116.028 115.700 -0.029 0.000 2.548 761 S HA 0.307 4.779 4.470 0.004 0.000 0.277 761 S C 0.530 175.182 174.600 0.086 0.000 1.315 761 S CA -0.269 57.898 58.200 -0.054 0.000 1.050 761 S CB 1.157 64.388 63.200 0.052 0.000 0.918 761 S HN 0.318 nan 8.310 nan 0.000 0.497 762 S N 1.865 117.521 115.700 -0.074 0.000 2.751 762 S HA 0.247 4.719 4.470 0.004 0.000 0.247 762 S C 0.548 175.139 174.600 -0.015 0.000 1.103 762 S CA -0.449 57.770 58.200 0.032 0.000 1.090 762 S CB -0.270 62.951 63.200 0.035 0.000 0.928 762 S HN 0.591 nan 8.310 nan 0.000 0.502 763 F N 1.506 121.493 119.950 0.061 0.000 2.087 763 F HA -0.232 4.298 4.527 0.004 0.000 0.299 763 F C 2.467 178.261 175.800 -0.010 0.000 1.100 763 F CA 1.362 59.375 58.000 0.021 0.000 1.226 763 F CB -1.071 37.942 39.000 0.022 0.000 0.983 763 F HN 0.157 nan 8.300 nan 0.000 0.479 764 V N 0.163 120.202 119.914 0.209 0.000 2.231 764 V HA -0.377 3.746 4.120 0.004 0.000 0.248 764 V C 2.640 178.667 176.094 -0.112 0.000 1.054 764 V CA 1.989 64.338 62.300 0.082 0.000 1.015 764 V CB -1.577 30.340 31.823 0.158 0.000 0.638 764 V HN 0.416 nan 8.190 nan 0.000 0.444 765 A N 0.371 123.153 122.820 -0.064 0.000 1.915 765 A HA -0.332 3.990 4.320 0.004 0.000 0.220 765 A C 2.016 179.452 177.584 -0.247 0.000 1.198 765 A CA 2.437 54.340 52.037 -0.223 0.000 0.647 765 A CB -0.575 18.468 19.000 0.072 0.000 0.825 765 A HN 0.806 nan 8.150 nan 0.000 0.456 766 Q N -0.554 119.184 119.800 -0.103 0.000 2.246 766 Q HA 0.235 4.577 4.340 0.004 0.000 0.202 766 Q C 0.083 176.053 176.000 -0.051 0.000 0.883 766 Q CA -0.408 55.352 55.803 -0.071 0.000 0.952 766 Q CB 0.118 28.833 28.738 -0.038 0.000 1.078 766 Q HN 0.523 nan 8.270 nan 0.000 0.493 767 R N 1.081 121.535 120.500 -0.077 0.000 2.679 767 R HA 0.051 4.393 4.340 0.004 0.000 0.268 767 R C 1.670 177.926 176.300 -0.072 0.000 1.044 767 R CA 0.649 56.715 56.100 -0.056 0.000 1.105 767 R CB 0.283 30.541 30.300 -0.070 0.000 0.989 767 R HN 0.404 nan 8.270 nan 0.000 0.447 768 E N 2.210 122.385 120.200 -0.042 0.000 2.130 768 E HA -0.284 4.069 4.350 0.004 0.000 0.196 768 E C 2.040 178.609 176.600 -0.052 0.000 0.998 768 E CA 2.087 58.464 56.400 -0.039 0.000 0.806 768 E CB -0.907 28.780 29.700 -0.023 0.000 0.738 768 E HN 0.836 nan 8.360 nan 0.000 0.459 769 E N 1.001 121.165 120.200 -0.059 0.000 2.204 769 E HA -0.145 4.207 4.350 0.004 0.000 0.194 769 E C 1.821 178.371 176.600 -0.083 0.000 0.989 769 E CA 1.236 57.602 56.400 -0.057 0.000 0.824 769 E CB -0.457 29.216 29.700 -0.045 0.000 0.756 769 E HN 0.616 nan 8.360 nan 0.000 0.477 770 N N -0.353 118.253 118.700 -0.156 0.000 2.205 770 N HA 0.067 4.809 4.740 0.004 0.000 0.201 770 N C 1.741 177.148 175.510 -0.171 0.000 1.128 770 N CA 0.631 53.535 53.050 -0.243 0.000 0.867 770 N CB 1.034 39.123 38.487 -0.663 0.000 0.996 770 N HN 0.260 nan 8.380 nan 0.000 0.503 771 V N 2.667 122.513 119.914 -0.113 0.000 2.278 771 V HA -0.168 3.954 4.120 0.004 0.000 0.251 771 V C -0.697 175.377 176.094 -0.034 0.000 1.062 771 V CA 1.987 64.247 62.300 -0.067 0.000 1.038 771 V CB -1.242 30.553 31.823 -0.047 0.000 0.646 771 V HN 0.255 nan 8.190 nan 0.000 0.447 772 P HA -0.018 nan 4.420 nan 0.000 0.245 772 P C 0.875 178.181 177.300 0.011 0.000 1.212 772 P CA 0.841 63.936 63.100 -0.008 0.000 0.774 772 P CB -0.134 31.559 31.700 -0.011 0.000 0.999 773 K N -0.561 119.860 120.400 0.035 0.000 2.404 773 K HA 0.115 4.437 4.320 0.004 0.000 0.194 773 K C 0.234 176.912 176.600 0.129 0.000 1.023 773 K CA 0.045 56.394 56.287 0.104 0.000 1.094 773 K CB 0.041 32.675 32.500 0.222 0.000 0.841 773 K HN 0.145 nan 8.250 nan 0.000 0.523 774 N N 1.055 119.800 118.700 0.075 0.000 2.372 774 N HA 0.120 4.862 4.740 0.004 0.000 0.291 774 N C 0.210 175.733 175.510 0.022 0.000 1.024 774 N CA -0.212 52.877 53.050 0.064 0.000 0.873 774 N CB 1.940 40.457 38.487 0.051 0.000 1.206 774 N HN -0.002 nan 8.380 nan 0.000 0.486 775 R N 1.167 121.673 120.500 0.011 0.000 2.057 775 R HA 0.029 4.371 4.340 0.004 0.000 0.229 775 R C 0.206 176.507 176.300 0.003 0.000 1.136 775 R CA 0.963 57.064 56.100 0.002 0.000 0.952 775 R CB 0.096 30.393 30.300 -0.006 0.000 0.848 775 R HN 0.440 nan 8.270 nan 0.000 0.430 776 S N -0.888 114.812 115.700 -0.000 0.000 2.596 776 S HA 0.388 4.860 4.470 0.004 0.000 0.318 776 S C 0.843 175.439 174.600 -0.007 0.000 1.097 776 S CA -0.307 57.892 58.200 -0.003 0.000 1.080 776 S CB 1.531 64.726 63.200 -0.008 0.000 0.991 776 S HN 0.323 nan 8.310 nan 0.000 0.471 777 L N 3.853 125.073 121.223 -0.006 0.000 2.353 777 L HA 0.296 4.638 4.340 0.004 0.000 0.220 777 L C 2.450 179.311 176.870 -0.015 0.000 1.133 777 L CA 2.307 57.141 54.840 -0.010 0.000 0.798 777 L CB -1.899 40.155 42.059 -0.008 0.000 0.922 777 L HN 0.984 nan 8.230 nan 0.000 0.445 778 A N -1.746 121.066 122.820 -0.013 0.000 2.275 778 A HA 0.501 4.823 4.320 0.004 0.000 0.212 778 A C 0.759 178.324 177.584 -0.032 0.000 1.201 778 A CA 0.653 52.680 52.037 -0.016 0.000 0.843 778 A CB 0.225 19.223 19.000 -0.004 0.000 0.873 778 A HN 0.667 nan 8.150 nan 0.000 0.492 779 V N 1.205 121.095 119.914 -0.041 0.000 2.445 779 V HA 0.380 4.502 4.120 0.004 0.000 0.283 779 V C -1.095 174.953 176.094 -0.077 0.000 1.014 779 V CA -0.165 62.090 62.300 -0.074 0.000 0.852 779 V CB 1.260 33.039 31.823 -0.073 0.000 1.021 779 V HN 0.356 nan 8.190 nan 0.000 0.435 780 L N 3.368 124.526 121.223 -0.108 0.000 2.372 780 L HA 0.454 4.796 4.340 0.004 0.000 0.274 780 L C 0.596 177.383 176.870 -0.138 0.000 0.988 780 L CA -0.371 54.431 54.840 -0.064 0.000 0.833 780 L CB 2.114 44.155 42.059 -0.030 0.000 1.236 780 L HN 0.529 nan 8.230 nan 0.000 0.410 781 T N 2.013 116.517 114.554 -0.083 0.000 2.872 781 T HA -0.076 4.276 4.350 0.004 0.000 0.292 781 T C -0.223 174.431 174.700 -0.076 0.000 1.036 781 T CA 0.502 62.527 62.100 -0.124 0.000 1.136 781 T CB -0.192 68.644 68.868 -0.054 0.000 1.052 781 T HN 0.117 nan 8.240 nan 0.000 0.512 782 Y N 3.650 123.895 120.300 -0.092 0.000 2.346 782 Y HA 0.140 4.692 4.550 0.003 0.000 0.330 782 Y C 1.723 177.566 175.900 -0.095 0.000 1.178 782 Y CA -1.112 56.914 58.100 -0.124 0.000 1.331 782 Y CB 0.418 38.647 38.460 -0.386 0.000 1.253 782 Y HN 0.680 nan 8.280 nan 0.000 0.529 783 D N 0.325 120.860 120.400 0.225 0.000 2.158 783 D HA -0.223 4.419 4.640 0.004 0.000 0.197 783 D C 1.781 178.171 176.300 0.149 0.000 0.995 783 D CA 1.908 56.025 54.000 0.194 0.000 0.846 783 D CB -0.181 40.767 40.800 0.247 0.000 0.941 783 D HN 0.781 nan 8.370 nan 0.000 0.456 784 H N -1.310 117.835 119.070 0.125 0.000 2.539 784 H HA 0.263 4.821 4.556 0.003 0.000 0.267 784 H C 0.078 175.460 175.328 0.090 0.000 0.982 784 H CA 0.556 56.651 56.048 0.078 0.000 1.146 784 H CB 0.348 30.122 29.762 0.020 0.000 1.382 784 H HN -0.073 nan 8.280 nan 0.000 0.577 785 S N 0.711 116.282 115.700 -0.215 0.000 2.708 785 S HA 0.267 4.739 4.470 0.004 0.000 0.141 785 S C -0.638 173.910 174.600 -0.087 0.000 1.349 785 S CA -0.937 57.185 58.200 -0.131 0.000 1.206 785 S CB -0.028 63.066 63.200 -0.176 0.000 1.603 785 S HN 0.712 nan 8.310 nan 0.000 0.415 786 R N 0.472 120.944 120.500 -0.046 0.000 2.807 786 R HA 0.807 5.149 4.340 0.004 0.000 0.276 786 R C -1.105 175.159 176.300 -0.060 0.000 0.979 786 R CA -0.946 55.116 56.100 -0.062 0.000 0.928 786 R CB 1.023 31.297 30.300 -0.043 0.000 1.191 786 R HN 0.118 nan 8.270 nan 0.000 0.471 787 V N 3.158 123.013 119.914 -0.098 0.000 2.572 787 V HA 0.149 4.271 4.120 0.004 0.000 0.291 787 V C 0.372 176.419 176.094 -0.079 0.000 1.039 787 V CA -0.304 61.945 62.300 -0.086 0.000 1.055 787 V CB 0.711 32.468 31.823 -0.110 0.000 0.969 787 V HN 0.513 nan 8.190 nan 0.000 0.482 788 L N 6.148 127.348 121.223 -0.037 0.000 2.265 788 L HA 0.469 4.811 4.340 0.004 0.000 0.289 788 L C -0.223 176.644 176.870 -0.005 0.000 1.033 788 L CA -0.376 54.456 54.840 -0.014 0.000 0.814 788 L CB 1.055 43.120 42.059 0.010 0.000 1.203 788 L HN 0.472 nan 8.230 nan 0.000 0.423 789 L N 3.690 124.912 121.223 -0.001 0.000 2.417 789 L HA 0.245 4.587 4.340 0.004 0.000 0.268 789 L C 0.522 177.424 176.870 0.054 0.000 1.158 789 L CA -0.501 54.360 54.840 0.035 0.000 0.819 789 L CB 0.280 42.368 42.059 0.048 0.000 1.112 789 L HN 0.489 nan 8.230 nan 0.000 0.458 790 K N 1.864 122.314 120.400 0.083 0.000 2.378 790 K HA 0.142 4.464 4.320 0.004 0.000 0.288 790 K C 0.864 177.517 176.600 0.088 0.000 1.057 790 K CA -0.011 56.327 56.287 0.084 0.000 0.971 790 K CB 1.063 33.627 32.500 0.106 0.000 0.975 790 K HN 0.761 nan 8.250 nan 0.000 0.475 791 A N 3.945 126.791 122.820 0.044 0.000 1.972 791 A HA -0.240 4.082 4.320 0.004 0.000 0.219 791 A C 2.341 179.992 177.584 0.112 0.000 1.169 791 A CA 2.093 54.131 52.037 0.001 0.000 0.635 791 A CB -0.666 18.240 19.000 -0.156 0.000 0.810 791 A HN 0.872 nan 8.150 nan 0.000 0.446 792 E N 0.437 120.714 120.200 0.129 0.000 2.204 792 E HA -0.237 4.115 4.350 0.004 0.000 0.195 792 E C 1.330 178.034 176.600 0.174 0.000 0.990 792 E CA 1.675 58.178 56.400 0.172 0.000 0.821 792 E CB -1.157 28.616 29.700 0.121 0.000 0.750 792 E HN 0.960 nan 8.360 nan 0.000 0.477 793 N N -0.519 118.284 118.700 0.172 0.000 2.205 793 N HA 0.159 4.901 4.740 0.004 0.000 0.201 793 N C 0.570 176.258 175.510 0.298 0.000 1.128 793 N CA 0.292 53.462 53.050 0.200 0.000 0.867 793 N CB 1.010 39.592 38.487 0.159 0.000 0.996 793 N HN 0.199 nan 8.380 nan 0.000 0.503 794 S N 0.213 116.063 115.700 0.249 0.000 2.568 794 S HA -0.079 4.393 4.470 0.004 0.000 0.282 794 S C 1.196 175.906 174.600 0.184 0.000 1.338 794 S CA -0.194 58.144 58.200 0.230 0.000 1.045 794 S CB 0.650 63.942 63.200 0.154 0.000 0.873 794 S HN 0.309 nan 8.310 nan 0.000 0.516 795 H N 2.951 121.959 119.070 -0.104 0.000 2.357 795 H HA 0.147 4.705 4.556 0.004 0.000 0.301 795 H C 1.832 177.062 175.328 -0.163 0.000 1.082 795 H CA 2.268 58.038 56.048 -0.464 0.000 1.342 795 H CB -0.159 29.398 29.762 -0.341 0.000 1.389 795 H HN 0.498 nan 8.280 nan 0.000 0.511 796 S N -0.444 115.254 115.700 -0.003 0.000 2.557 796 S HA 0.045 4.517 4.470 0.004 0.000 0.223 796 S C -0.159 174.504 174.600 0.105 0.000 0.969 796 S CA 0.095 58.285 58.200 -0.017 0.000 0.927 796 S CB -0.316 62.884 63.200 -0.001 0.000 0.806 796 S HN 0.679 nan 8.310 nan 0.000 0.489 797 H N 1.030 120.105 119.070 0.008 0.000 2.756 797 H HA -0.154 4.404 4.556 0.004 0.000 0.315 797 H C -0.515 174.837 175.328 0.041 0.000 1.210 797 H CA 1.030 57.096 56.048 0.030 0.000 1.150 797 H CB -1.285 28.485 29.762 0.013 0.000 1.463 797 H HN 0.382 nan 8.280 nan 0.000 0.427 798 S N -0.016 115.679 115.700 -0.008 0.000 2.549 798 S HA 0.266 4.738 4.470 0.004 0.000 0.280 798 S C 0.675 175.289 174.600 0.023 0.000 1.109 798 S CA -0.124 58.069 58.200 -0.011 0.000 0.905 798 S CB 1.505 64.741 63.200 0.060 0.000 1.081 798 S HN 0.469 nan 8.310 nan 0.000 0.477 799 D N 1.515 121.932 120.400 0.028 0.000 2.349 799 D HA 0.007 4.649 4.640 0.004 0.000 0.215 799 D C 0.219 176.560 176.300 0.067 0.000 1.016 799 D CA 0.176 54.202 54.000 0.043 0.000 0.870 799 D CB -0.256 40.561 40.800 0.028 0.000 0.917 799 D HN 0.464 nan 8.370 nan 0.000 0.524 800 Y N 0.838 121.137 120.300 -0.001 0.000 2.335 800 Y HA 0.447 4.999 4.550 0.004 0.000 0.331 800 Y C -0.600 175.300 175.900 0.001 0.000 1.094 800 Y CA -0.665 57.435 58.100 0.001 0.000 1.253 800 Y CB 0.476 38.936 38.460 0.000 0.000 1.203 800 Y HN -0.036 nan 8.280 nan 0.000 0.508 801 I N 5.956 125.956 120.570 -0.950 0.000 2.656 801 I HA 0.259 4.432 4.170 0.004 0.000 0.292 801 I C -1.412 174.119 176.117 -0.977 0.000 1.144 801 I CA -0.925 59.921 61.300 -0.758 0.000 1.038 801 I CB 1.622 39.434 38.000 -0.314 0.000 1.244 801 I HN 0.713 nan 8.210 nan 0.000 0.420 802 N N 6.144 124.485 118.700 -0.597 0.000 2.421 802 N HA 0.613 5.355 4.740 0.004 0.000 0.260 802 N C -1.205 174.178 175.510 -0.211 0.000 1.173 802 N CA 0.306 53.181 53.050 -0.291 0.000 0.960 802 N CB 0.398 38.877 38.487 -0.012 0.000 1.273 802 N HN 0.718 nan 8.380 nan 0.000 0.497 803 A N 1.968 124.654 122.820 -0.222 0.000 2.560 803 A HA 0.537 4.860 4.320 0.004 0.000 0.300 803 A C -1.273 176.225 177.584 -0.143 0.000 1.062 803 A CA -0.840 51.097 52.037 -0.165 0.000 0.767 803 A CB 0.721 19.615 19.000 -0.177 0.000 1.288 803 A HN 0.371 nan 8.150 nan 0.000 0.396 804 S N 4.039 119.674 115.700 -0.107 0.000 2.605 804 S HA 0.736 5.208 4.470 0.004 0.000 0.308 804 S C -2.870 171.699 174.600 -0.052 0.000 1.113 804 S CA -1.160 56.986 58.200 -0.090 0.000 1.049 804 S CB 1.783 64.918 63.200 -0.109 0.000 1.001 804 S HN 0.631 nan 8.310 nan 0.000 0.480 805 P HA 0.281 nan 4.420 nan 0.000 0.271 805 P C -0.932 176.374 177.300 0.010 0.000 1.218 805 P CA -0.298 62.798 63.100 -0.008 0.000 0.780 805 P CB 0.476 32.172 31.700 -0.008 0.000 0.901 806 I N 3.396 123.997 120.570 0.051 0.000 2.448 806 I HA 0.261 4.433 4.170 0.004 0.000 0.281 806 I C 0.441 176.619 176.117 0.102 0.000 1.027 806 I CA -0.890 60.448 61.300 0.063 0.000 1.111 806 I CB 1.192 39.252 38.000 0.100 0.000 1.236 806 I HN 0.185 nan 8.210 nan 0.000 0.452 807 M N 3.581 123.225 119.600 0.073 0.000 2.247 807 M HA 0.344 4.826 4.480 0.004 0.000 0.326 807 M C 0.492 176.916 176.300 0.207 0.000 1.134 807 M CA -0.070 55.300 55.300 0.115 0.000 1.136 807 M CB 0.310 32.985 32.600 0.124 0.000 1.454 807 M HN 0.680 nan 8.290 nan 0.000 0.467 811 P HA 0.026 nan 4.420 nan 0.000 0.223 811 P C 1.315 178.640 177.300 0.041 0.000 1.151 811 P CA 0.972 64.105 63.100 0.056 0.000 0.787 811 P CB 0.269 32.002 31.700 0.056 0.000 0.788 812 R N -0.016 120.502 120.500 0.029 0.000 2.200 812 R HA 0.095 4.437 4.340 0.004 0.000 0.208 812 R C 0.635 176.944 176.300 0.016 0.000 1.033 812 R CA 0.970 57.083 56.100 0.021 0.000 1.000 812 R CB -1.439 28.870 30.300 0.016 0.000 0.906 812 R HN 0.391 nan 8.270 nan 0.000 0.462 813 N N 1.050 119.759 118.700 0.015 0.000 2.617 813 N HA 0.273 5.015 4.740 0.004 0.000 0.263 813 N C -3.033 172.481 175.510 0.007 0.000 1.074 813 N CA -1.587 51.467 53.050 0.007 0.000 0.841 813 N CB 2.583 41.071 38.487 0.002 0.000 1.221 813 N HN 0.169 nan 8.380 nan 0.000 0.529 814 P HA 0.014 nan 4.420 nan 0.000 0.268 814 P C 0.284 177.558 177.300 -0.044 0.000 1.205 814 P CA -0.124 62.979 63.100 0.005 0.000 0.771 814 P CB 1.296 33.003 31.700 0.012 0.000 0.858 815 A N 3.127 125.896 122.820 -0.085 0.000 1.873 815 A HA -0.062 4.260 4.320 0.004 0.000 0.215 815 A C 0.434 177.685 177.584 -0.556 0.000 1.186 815 A CA 1.441 53.266 52.037 -0.355 0.000 0.616 815 A CB -0.905 17.835 19.000 -0.434 0.000 0.823 815 A HN 0.626 nan 8.150 nan 0.000 0.442 816 Y N -2.178 118.096 120.300 -0.044 0.000 2.602 816 Y HA 0.673 5.225 4.550 0.003 0.000 0.342 816 Y C -0.309 175.560 175.900 -0.052 0.000 1.029 816 Y CA -1.118 56.945 58.100 -0.061 0.000 1.080 816 Y CB 1.305 39.739 38.460 -0.044 0.000 1.284 816 Y HN -0.006 nan 8.280 nan 0.000 0.485 817 I N 1.944 122.575 120.570 0.101 0.000 2.354 817 I HA 0.584 4.756 4.170 0.004 0.000 0.292 817 I C -0.447 175.691 176.117 0.035 0.000 0.989 817 I CA -0.805 60.515 61.300 0.034 0.000 1.188 817 I CB 1.416 39.396 38.000 -0.035 0.000 1.342 817 I HN 0.711 nan 8.210 nan 0.000 0.457 818 A N 4.749 127.570 122.820 0.002 0.000 2.252 818 A HA 0.681 5.003 4.320 0.004 0.000 0.309 818 A C -0.186 177.372 177.584 -0.044 0.000 1.285 818 A CA -0.269 51.752 52.037 -0.026 0.000 0.900 818 A CB 0.841 19.808 19.000 -0.055 0.000 1.157 818 A HN 0.634 nan 8.150 nan 0.000 0.536 819 T N 1.605 116.148 114.554 -0.018 0.000 2.903 819 T HA 0.483 4.835 4.350 0.004 0.000 0.299 819 T C -0.097 174.587 174.700 -0.027 0.000 1.093 819 T CA -0.581 61.498 62.100 -0.036 0.000 1.002 819 T CB 1.046 69.899 68.868 -0.026 0.000 1.127 819 T HN 0.870 nan 8.240 nan 0.000 0.488 820 Q N 1.785 121.547 119.800 -0.063 0.000 2.524 820 Q HA 0.463 4.805 4.340 0.004 0.000 0.246 820 Q C 0.587 176.509 176.000 -0.130 0.000 1.063 820 Q CA -0.623 55.142 55.803 -0.064 0.000 0.945 820 Q CB 0.015 28.716 28.738 -0.061 0.000 1.292 820 Q HN 0.715 nan 8.270 nan 0.000 0.518 821 G N 1.678 110.420 108.800 -0.096 0.000 2.378 821 G HA2 0.303 4.266 3.960 0.004 0.000 0.255 821 G HA3 0.303 4.266 3.960 0.004 0.000 0.255 821 G C -2.360 172.365 174.900 -0.292 0.000 1.270 821 G CA -1.136 43.829 45.100 -0.224 0.000 0.876 821 G HN 0.473 nan 8.290 nan 0.000 0.521 822 P HA -0.035 nan 4.420 nan 0.000 0.261 822 P C 0.257 177.471 177.300 -0.142 0.000 1.165 822 P CA 0.385 63.241 63.100 -0.406 0.000 0.759 822 P CB 0.510 31.789 31.700 -0.702 0.000 0.772 823 L N 6.490 127.632 121.223 -0.134 0.000 2.439 823 L HA 0.231 4.573 4.340 0.004 0.000 0.259 823 L C -1.085 175.584 176.870 -0.335 0.000 1.129 823 L CA -1.965 52.795 54.840 -0.132 0.000 0.803 823 L CB 0.466 42.471 42.059 -0.091 0.000 1.161 823 L HN 0.286 nan 8.230 nan 0.000 0.462 824 P HA -0.185 nan 4.420 nan 0.000 0.216 824 P C 1.111 178.209 177.300 -0.338 0.000 1.150 824 P CA 1.363 63.975 63.100 -0.812 0.000 0.843 824 P CB 0.144 31.510 31.700 -0.558 0.000 0.787 825 A N -0.848 121.865 122.820 -0.179 0.000 2.178 825 A HA -0.100 4.223 4.320 0.004 0.000 0.218 825 A C 1.713 179.286 177.584 -0.019 0.000 1.157 825 A CA 2.066 54.063 52.037 -0.066 0.000 0.689 825 A CB -1.379 17.598 19.000 -0.037 0.000 0.787 825 A HN 0.374 nan 8.150 nan 0.000 0.465 826 T N -5.206 109.312 114.554 -0.059 0.000 3.209 826 T HA 0.281 4.633 4.350 0.004 0.000 0.295 826 T C 1.091 175.780 174.700 -0.017 0.000 0.977 826 T CA 0.575 62.670 62.100 -0.009 0.000 0.922 826 T CB -0.145 68.711 68.868 -0.020 0.000 1.152 826 T HN -0.048 nan 8.240 nan 0.000 0.527 827 V N 2.011 121.898 119.914 -0.044 0.000 2.287 827 V HA -0.103 4.019 4.120 0.004 0.000 0.248 827 V C 3.229 179.404 176.094 0.134 0.000 1.053 827 V CA 2.261 64.532 62.300 -0.048 0.000 1.027 827 V CB -1.389 30.412 31.823 -0.037 0.000 0.646 827 V HN 0.705 nan 8.190 nan 0.000 0.447 828 A N -0.051 122.904 122.820 0.225 0.000 1.908 828 A HA -0.280 4.042 4.320 0.004 0.000 0.218 828 A C 1.991 179.750 177.584 0.291 0.000 1.181 828 A CA 2.154 54.389 52.037 0.330 0.000 0.627 828 A CB -0.686 18.368 19.000 0.089 0.000 0.818 828 A HN 0.557 nan 8.150 nan 0.000 0.445 829 D N -1.088 119.422 120.400 0.182 0.000 2.097 829 D HA -0.149 4.493 4.640 0.004 0.000 0.195 829 D C 1.630 177.956 176.300 0.043 0.000 0.989 829 D CA 1.404 55.478 54.000 0.123 0.000 0.827 829 D CB -0.521 40.324 40.800 0.075 0.000 0.966 829 D HN 0.498 nan 8.370 nan 0.000 0.456 830 F N -0.068 119.764 119.950 -0.197 0.000 2.095 830 F HA -0.196 4.332 4.527 0.003 0.000 0.298 830 F C 2.055 177.604 175.800 -0.418 0.000 1.104 830 F CA 1.571 59.326 58.000 -0.408 0.000 1.232 830 F CB -0.503 38.086 39.000 -0.686 0.000 0.987 830 F HN -0.018 nan 8.300 nan 0.000 0.475 831 W N 0.709 121.950 121.300 -0.097 0.000 2.402 831 W HA -0.146 4.516 4.660 0.003 0.000 0.286 831 W C 2.709 178.875 176.519 -0.588 0.000 1.221 831 W CA 1.246 58.416 57.345 -0.290 0.000 1.257 831 W CB -0.610 28.806 29.460 -0.074 0.000 1.120 831 W HN 0.156 nan 8.180 nan 0.000 0.551 832 Q N 0.626 120.310 119.800 -0.194 0.000 2.079 832 Q HA -0.260 4.082 4.340 0.004 0.000 0.200 832 Q C 2.240 178.194 176.000 -0.077 0.000 0.974 832 Q CA 1.848 57.573 55.803 -0.130 0.000 0.840 832 Q CB -0.417 28.475 28.738 0.257 0.000 0.898 832 Q HN 0.368 nan 8.270 nan 0.000 0.430 833 M N -0.187 119.313 119.600 -0.166 0.000 2.175 833 M HA -0.137 4.345 4.480 0.004 0.000 0.264 833 M C 1.797 177.946 176.300 -0.251 0.000 1.063 833 M CA 1.092 56.273 55.300 -0.198 0.000 1.119 833 M CB 0.127 32.562 32.600 -0.276 0.000 1.377 833 M HN 0.145 nan 8.290 nan 0.000 0.415 834 V N 0.000 119.680 119.914 -0.390 0.000 2.295 834 V HA -0.314 3.808 4.120 0.004 0.000 0.246 834 V C 2.119 178.156 176.094 -0.095 0.000 1.049 834 V CA 2.216 64.335 62.300 -0.303 0.000 1.024 834 V CB -1.072 30.558 31.823 -0.322 0.000 0.648 834 V HN 0.764 nan 8.190 nan 0.000 0.447 835 W N 1.140 122.319 121.300 -0.201 0.000 2.379 835 W HA -0.128 4.535 4.660 0.004 0.000 0.307 835 W C 2.278 178.774 176.519 -0.038 0.000 1.200 835 W CA 1.878 59.161 57.345 -0.103 0.000 1.297 835 W CB -0.085 29.276 29.460 -0.165 0.000 1.140 835 W HN 0.369 nan 8.180 nan 0.000 0.507 836 E N 0.156 120.439 120.200 0.139 0.000 2.208 836 E HA -0.135 4.218 4.350 0.004 0.000 0.193 836 E C 2.549 179.124 176.600 -0.042 0.000 0.988 836 E CA 1.188 57.641 56.400 0.088 0.000 0.828 836 E CB -0.344 29.439 29.700 0.138 0.000 0.763 836 E HN 0.277 nan 8.360 nan 0.000 0.478 837 S N 0.429 116.077 115.700 -0.087 0.000 2.402 837 S HA -0.011 4.461 4.470 0.004 0.000 0.229 837 S C 1.903 176.435 174.600 -0.114 0.000 1.021 837 S CA 1.380 59.521 58.200 -0.097 0.000 0.974 837 S CB -0.484 62.646 63.200 -0.117 0.000 0.800 837 S HN 0.326 nan 8.310 nan 0.000 0.484 838 G N -0.812 107.876 108.800 -0.188 0.000 2.179 838 G HA2 -0.260 3.702 3.960 0.004 0.000 0.260 838 G HA3 -0.260 3.702 3.960 0.004 0.000 0.260 838 G C 0.610 175.430 174.900 -0.134 0.000 0.977 838 G CA 0.314 45.288 45.100 -0.209 0.000 0.641 838 G HN 1.294 nan 8.290 nan 0.000 0.533 839 C N 0.721 119.962 119.300 -0.097 0.000 2.634 839 C HA 0.456 4.918 4.460 0.004 0.000 0.417 839 C C 2.047 177.046 174.990 0.015 0.000 1.334 839 C CA 1.267 60.268 59.018 -0.028 0.000 1.829 839 C CB 0.388 28.094 27.740 -0.056 0.000 2.665 839 C HN 1.402 nan 8.230 nan 0.000 0.614 840 V N 3.600 123.565 119.914 0.085 0.000 3.432 840 V HA 0.319 4.441 4.120 0.004 0.000 0.290 840 V C -0.188 176.026 176.094 0.199 0.000 1.591 840 V CA -0.027 62.354 62.300 0.135 0.000 1.069 840 V CB -0.679 31.204 31.823 0.100 0.000 0.892 840 V HN 0.589 nan 8.190 nan 0.000 0.436 841 V N 2.736 122.771 119.914 0.202 0.000 2.444 841 V HA 0.581 4.703 4.120 0.004 0.000 0.294 841 V C -0.377 175.832 176.094 0.190 0.000 1.022 841 V CA -0.435 62.010 62.300 0.242 0.000 0.850 841 V CB 2.015 33.962 31.823 0.207 0.000 0.992 841 V HN 0.301 nan 8.190 nan 0.000 0.426 842 I N 4.545 125.270 120.570 0.259 0.000 2.412 842 I HA 0.546 4.718 4.170 0.004 0.000 0.296 842 I C -0.664 175.591 176.117 0.229 0.000 0.987 842 I CA -0.924 60.520 61.300 0.239 0.000 1.180 842 I CB 2.196 40.396 38.000 0.333 0.000 1.340 842 I HN 0.266 nan 8.210 nan 0.000 0.455 843 V N 6.846 126.828 119.914 0.113 0.000 2.409 843 V HA 0.410 4.532 4.120 0.004 0.000 0.291 843 V C -0.239 175.786 176.094 -0.114 0.000 1.020 843 V CA -0.494 61.824 62.300 0.029 0.000 0.848 843 V CB 1.692 33.392 31.823 -0.205 0.000 0.990 843 V HN 0.692 nan 8.190 nan 0.000 0.430 844 M N 6.214 125.766 119.600 -0.081 0.000 2.243 844 M HA 0.557 5.039 4.480 0.004 0.000 0.324 844 M C -0.870 175.405 176.300 -0.042 0.000 1.031 844 M CA -0.470 54.593 55.300 -0.395 0.000 0.949 844 M CB 1.339 33.695 32.600 -0.406 0.000 1.615 844 M HN 0.584 nan 8.290 nan 0.000 0.430 845 L N 3.665 124.781 121.223 -0.178 0.000 3.110 845 L HA 0.364 4.706 4.340 0.004 0.000 0.266 845 L C 0.127 176.948 176.870 -0.080 0.000 1.257 845 L CA -0.179 54.590 54.840 -0.118 0.000 1.038 845 L CB 0.549 42.374 42.059 -0.391 0.000 1.395 845 L HN 0.694 nan 8.230 nan 0.000 0.566 846 T N -0.371 114.208 114.554 0.041 0.000 2.900 846 T HA 0.566 4.918 4.350 0.004 0.000 0.295 846 T C -2.678 172.170 174.700 0.246 0.000 1.044 846 T CA -1.753 60.394 62.100 0.080 0.000 0.995 846 T CB 2.302 71.207 68.868 0.063 0.000 1.072 846 T HN -0.192 nan 8.240 nan 0.000 0.473 847 P HA 0.328 nan 4.420 nan 0.000 0.286 847 P C 0.904 178.367 177.300 0.272 0.000 1.293 847 P CA -0.414 62.815 63.100 0.214 0.000 0.770 847 P CB 0.589 32.365 31.700 0.126 0.000 1.206 848 L N -1.150 120.237 121.223 0.274 0.000 2.095 848 L HA 0.128 4.470 4.340 0.004 0.000 0.204 848 L C 1.113 178.075 176.870 0.153 0.000 1.080 848 L CA 1.199 56.169 54.840 0.216 0.000 0.759 848 L CB -0.467 41.709 42.059 0.194 0.000 0.914 848 L HN 0.353 nan 8.230 nan 0.000 0.439 849 A N -0.357 122.548 122.820 0.142 0.000 2.475 849 A HA 0.578 4.900 4.320 0.004 0.000 0.301 849 A C -1.075 176.595 177.584 0.143 0.000 1.059 849 A CA -0.510 51.600 52.037 0.121 0.000 0.710 849 A CB 1.159 20.212 19.000 0.088 0.000 1.288 849 A HN 0.123 nan 8.150 nan 0.000 0.408 850 E N 2.157 122.443 120.200 0.143 0.000 2.114 850 E HA 0.286 4.639 4.350 0.004 0.000 0.266 850 E C -0.879 175.772 176.600 0.086 0.000 0.896 850 E CA -0.908 55.591 56.400 0.166 0.000 0.750 850 E CB 0.774 30.607 29.700 0.223 0.000 1.121 850 E HN 0.612 nan 8.360 nan 0.000 0.413 851 N N 2.947 121.683 118.700 0.059 0.000 2.666 851 N HA -0.274 4.468 4.740 0.004 0.000 0.274 851 N C 0.772 176.301 175.510 0.031 0.000 1.043 851 N CA 1.218 54.282 53.050 0.025 0.000 0.782 851 N CB -0.725 37.756 38.487 -0.009 0.000 0.912 851 N HN 1.087 nan 8.380 nan 0.000 0.556 852 G N -1.989 106.835 108.800 0.039 0.000 2.347 852 G HA2 -0.370 3.592 3.960 0.004 0.000 0.247 852 G HA3 -0.370 3.592 3.960 0.004 0.000 0.247 852 G C 0.155 175.082 174.900 0.044 0.000 1.037 852 G CA 0.362 45.483 45.100 0.036 0.000 0.622 852 G HN 0.494 nan 8.290 nan 0.000 0.521 853 V N 2.410 122.355 119.914 0.053 0.000 2.408 853 V HA 0.519 4.641 4.120 0.004 0.000 0.267 853 V C 1.163 177.300 176.094 0.072 0.000 1.047 853 V CA -0.019 62.316 62.300 0.057 0.000 0.937 853 V CB 1.088 32.944 31.823 0.056 0.000 0.999 853 V HN 0.517 nan 8.190 nan 0.000 0.472 854 R N 3.926 124.466 120.500 0.067 0.000 2.489 854 R HA 0.151 4.493 4.340 0.004 0.000 0.287 854 R C 0.851 177.201 176.300 0.083 0.000 1.053 854 R CA -0.002 56.146 56.100 0.079 0.000 1.036 854 R CB 0.853 31.199 30.300 0.077 0.000 0.966 854 R HN 0.872 nan 8.270 nan 0.000 0.432 855 Q N 1.217 121.077 119.800 0.100 0.000 2.431 855 Q HA 0.246 4.588 4.340 0.004 0.000 0.244 855 Q C 0.405 176.468 176.000 0.105 0.000 0.880 855 Q CA 0.551 56.411 55.803 0.097 0.000 0.954 855 Q CB 0.707 29.511 28.738 0.109 0.000 1.105 855 Q HN 0.635 nan 8.270 nan 0.000 0.558 856 C N 0.128 119.508 119.300 0.134 0.000 3.113 856 C HA 0.448 4.910 4.460 0.004 0.000 0.376 856 C C -1.159 173.940 174.990 0.181 0.000 1.077 856 C CA -1.123 57.989 59.018 0.157 0.000 1.253 856 C CB 0.283 28.154 27.740 0.218 0.000 1.637 856 C HN 0.444 nan 8.230 nan 0.000 0.535 857 Y N 3.012 123.339 120.300 0.045 0.000 2.480 857 Y HA 0.292 4.844 4.550 0.004 0.000 0.338 857 Y C 0.742 176.646 175.900 0.007 0.000 1.220 857 Y CA 0.721 58.838 58.100 0.029 0.000 1.430 857 Y CB 0.389 38.848 38.460 -0.002 0.000 1.311 857 Y HN 0.860 nan 8.280 nan 0.000 0.575 858 H N 6.631 125.115 119.070 -0.976 0.000 3.356 858 H HA 0.064 4.623 4.556 0.003 0.000 0.260 858 H C -0.166 174.459 175.328 -1.171 0.000 1.570 858 H CA 0.215 55.523 56.048 -1.233 0.000 1.547 858 H CB -0.760 28.349 29.762 -1.088 0.000 1.774 858 H HN 0.693 nan 8.280 nan 0.000 0.542 859 Y N 1.891 121.842 120.300 -0.582 0.000 2.471 859 Y HA 0.179 4.730 4.550 0.003 0.000 0.286 859 Y C -0.548 175.440 175.900 0.147 0.000 1.188 859 Y CA -1.187 56.841 58.100 -0.120 0.000 1.286 859 Y CB -0.665 37.678 38.460 -0.196 0.000 1.072 859 Y HN 0.410 nan 8.280 nan 0.000 0.517 860 W N -0.259 120.878 121.300 -0.272 0.000 2.902 860 W HA 0.805 5.467 4.660 0.004 0.000 0.346 860 W C -3.210 173.368 176.519 0.098 0.000 1.139 860 W CA -3.325 53.969 57.345 -0.085 0.000 1.139 860 W CB 0.379 29.596 29.460 -0.404 0.000 1.439 860 W HN -0.358 nan 8.180 nan 0.000 0.558 861 P HA 0.215 nan 4.420 nan 0.000 0.281 861 P C 0.611 178.126 177.300 0.358 0.000 1.252 861 P CA 0.599 63.860 63.100 0.269 0.000 0.778 861 P CB 0.779 32.616 31.700 0.229 0.000 0.895 862 D N 1.141 121.685 120.400 0.240 0.000 2.144 862 D HA 0.096 4.738 4.640 0.004 0.000 0.199 862 D C 0.771 177.194 176.300 0.206 0.000 0.984 862 D CA 1.891 56.036 54.000 0.242 0.000 0.834 862 D CB -0.165 40.660 40.800 0.042 0.000 0.955 862 D HN 0.683 nan 8.370 nan 0.000 0.465 863 E N -2.811 117.481 120.200 0.155 0.000 2.392 863 E HA 0.618 4.970 4.350 0.004 0.000 0.279 863 E C 0.893 177.560 176.600 0.111 0.000 0.964 863 E CA 0.057 56.532 56.400 0.124 0.000 0.777 863 E CB 0.696 30.442 29.700 0.076 0.000 1.249 863 E HN 1.554 nan 8.360 nan 0.000 0.449 864 G N 0.625 109.487 108.800 0.103 0.000 2.611 864 G HA2 0.018 3.980 3.960 0.004 0.000 0.301 864 G HA3 0.018 3.980 3.960 0.004 0.000 0.301 864 G C 0.906 175.866 174.900 0.099 0.000 1.233 864 G CA 1.494 46.646 45.100 0.087 0.000 0.993 864 G HN 2.173 nan 8.290 nan 0.000 0.553 865 S N -0.738 114.996 115.700 0.057 0.000 2.600 865 S HA 0.763 5.235 4.470 0.004 0.000 0.300 865 S C -0.618 173.958 174.600 -0.039 0.000 1.087 865 S CA 0.004 58.218 58.200 0.024 0.000 0.965 865 S CB 2.477 65.684 63.200 0.012 0.000 1.089 865 S HN 1.197 nan 8.310 nan 0.000 0.496 866 N N -0.654 117.970 118.700 -0.128 0.000 2.405 866 N HA 0.600 5.342 4.740 0.004 0.000 0.274 866 N C -2.284 172.917 175.510 -0.514 0.000 1.170 866 N CA -0.530 52.345 53.050 -0.292 0.000 0.848 866 N CB 1.766 40.089 38.487 -0.273 0.000 1.629 866 N HN 0.640 nan 8.380 nan 0.000 0.481 867 L N 3.230 124.104 121.223 -0.582 0.000 2.343 867 L HA 0.521 4.863 4.340 0.004 0.000 0.278 867 L C -1.704 174.874 176.870 -0.487 0.000 0.996 867 L CA -0.405 54.160 54.840 -0.459 0.000 0.831 867 L CB 0.563 42.487 42.059 -0.225 0.000 1.232 867 L HN 0.587 nan 8.230 nan 0.000 0.413 868 Y N 5.026 125.334 120.300 0.013 0.000 2.478 868 Y HA 0.370 4.922 4.550 0.004 0.000 0.329 868 Y C 0.969 176.908 175.900 0.065 0.000 0.967 868 Y CA -0.421 57.732 58.100 0.088 0.000 1.255 868 Y CB 0.405 39.015 38.460 0.250 0.000 1.103 868 Y HN 0.773 nan 8.280 nan 0.000 0.497 869 H N 1.894 120.894 119.070 -0.118 0.000 1.452 869 H HA -0.348 4.210 4.556 0.003 0.000 0.090 869 H C 0.958 176.151 175.328 -0.225 0.000 0.615 869 H CA 2.261 58.157 56.048 -0.254 0.000 1.901 869 H CB -0.723 28.798 29.762 -0.401 0.000 2.257 869 H HN 0.724 nan 8.280 nan 0.000 0.961 870 I N -0.824 119.312 120.570 -0.725 0.000 3.956 870 I HA 0.246 4.418 4.170 0.004 0.000 0.333 870 I C -0.490 175.164 176.117 -0.772 0.000 1.302 870 I CA -0.200 60.608 61.300 -0.819 0.000 1.122 870 I CB 0.249 37.634 38.000 -1.025 0.000 1.013 870 I HN 0.132 nan 8.210 nan 0.000 0.405 871 Y N 2.204 122.406 120.300 -0.163 0.000 2.353 871 Y HA 0.450 5.002 4.550 0.004 0.000 0.340 871 Y C 0.307 176.091 175.900 -0.194 0.000 0.972 871 Y CA -1.100 56.902 58.100 -0.162 0.000 1.157 871 Y CB 0.704 39.137 38.460 -0.045 0.000 1.157 871 Y HN 0.143 nan 8.280 nan 0.000 0.495 872 E N 3.746 123.904 120.200 -0.071 0.000 2.089 872 E HA 0.404 4.756 4.350 0.004 0.000 0.284 872 E C -1.371 175.167 176.600 -0.104 0.000 1.023 872 E CA -0.421 55.914 56.400 -0.108 0.000 0.819 872 E CB 0.739 30.391 29.700 -0.079 0.000 1.076 872 E HN 0.464 nan 8.360 nan 0.000 0.396 873 V N 5.466 125.260 119.914 -0.201 0.000 2.407 873 V HA 0.275 4.397 4.120 0.004 0.000 0.278 873 V C 0.194 176.276 176.094 -0.021 0.000 1.037 873 V CA -0.763 61.395 62.300 -0.237 0.000 0.900 873 V CB 1.346 32.872 31.823 -0.496 0.000 0.983 873 V HN 0.630 nan 8.190 nan 0.000 0.459 874 N N 3.597 122.381 118.700 0.139 0.000 2.448 874 N HA 0.338 5.080 4.740 0.004 0.000 0.279 874 N C -1.177 174.532 175.510 0.332 0.000 1.025 874 N CA -0.572 52.609 53.050 0.219 0.000 0.898 874 N CB 2.161 40.807 38.487 0.264 0.000 1.303 874 N HN 0.599 nan 8.380 nan 0.000 0.495 875 L N 4.975 126.402 121.223 0.340 0.000 2.385 875 L HA 0.178 4.520 4.340 0.004 0.000 0.281 875 L C 0.743 177.638 176.870 0.040 0.000 1.106 875 L CA 0.272 55.285 54.840 0.288 0.000 0.856 875 L CB 0.756 43.007 42.059 0.320 0.000 1.186 875 L HN 0.369 nan 8.230 nan 0.000 0.453 876 V N 2.743 122.571 119.914 -0.144 0.000 2.426 876 V HA 0.188 4.310 4.120 0.004 0.000 0.242 876 V C 0.842 176.841 176.094 -0.159 0.000 1.036 876 V CA 1.128 63.296 62.300 -0.220 0.000 1.044 876 V CB -0.197 31.331 31.823 -0.493 0.000 0.688 876 V HN 0.908 nan 8.190 nan 0.000 0.462 877 S N -0.862 114.713 115.700 -0.208 0.000 2.565 877 S HA 0.602 5.074 4.470 0.004 0.000 0.269 877 S C -1.250 173.235 174.600 -0.191 0.000 1.153 877 S CA -0.714 57.391 58.200 -0.158 0.000 0.835 877 S CB 2.744 65.861 63.200 -0.139 0.000 1.122 877 S HN 0.344 nan 8.310 nan 0.000 0.462 878 E N 0.928 121.055 120.200 -0.121 0.000 2.246 878 E HA 0.345 4.697 4.350 0.004 0.000 0.266 878 E C -1.773 174.780 176.600 -0.078 0.000 0.880 878 E CA -0.588 55.743 56.400 -0.115 0.000 0.762 878 E CB 1.288 30.947 29.700 -0.068 0.000 1.180 878 E HN 0.749 nan 8.360 nan 0.000 0.416 879 H N 5.830 124.778 119.070 -0.203 0.000 2.658 879 H HA 0.359 4.917 4.556 0.003 0.000 0.337 879 H C -1.039 174.097 175.328 -0.319 0.000 1.009 879 H CA -0.653 55.211 56.048 -0.306 0.000 1.231 879 H CB 0.848 30.350 29.762 -0.434 0.000 1.508 879 H HN 0.526 nan 8.280 nan 0.000 0.517 880 I N 5.241 125.347 120.570 -0.773 0.000 2.304 880 I HA 0.004 4.176 4.170 0.004 0.000 0.291 880 I C 0.216 175.915 176.117 -0.696 0.000 1.018 880 I CA -0.401 60.596 61.300 -0.505 0.000 1.260 880 I CB 1.000 38.807 38.000 -0.322 0.000 1.390 880 I HN 0.643 nan 8.210 nan 0.000 0.475 881 W N 5.320 126.432 121.300 -0.313 0.000 2.494 881 W HA 0.100 4.763 4.660 0.004 0.000 0.286 881 W C 1.018 177.317 176.519 -0.367 0.000 1.218 881 W CA 0.435 57.618 57.345 -0.269 0.000 1.313 881 W CB 0.140 29.448 29.460 -0.254 0.000 1.105 881 W HN 0.711 nan 8.180 nan 0.000 0.561 882 C N -4.109 115.035 119.300 -0.260 0.000 3.233 882 C HA 0.636 5.098 4.460 0.004 0.000 0.358 882 C C 1.493 176.327 174.990 -0.260 0.000 1.461 882 C CA -0.291 58.573 59.018 -0.257 0.000 1.180 882 C CB 0.716 28.278 27.740 -0.297 0.000 1.604 882 C HN 0.256 nan 8.230 nan 0.000 0.437 883 E N 0.341 120.426 120.200 -0.192 0.000 2.085 883 E HA -0.202 4.150 4.350 0.004 0.000 0.194 883 E C 1.157 177.618 176.600 -0.231 0.000 0.994 883 E CA 2.493 58.794 56.400 -0.164 0.000 0.801 883 E CB -0.818 28.817 29.700 -0.108 0.000 0.743 883 E HN 0.856 nan 8.360 nan 0.000 0.453 884 D N -1.100 119.127 120.400 -0.288 0.000 2.183 884 D HA 0.135 4.777 4.640 0.004 0.000 0.203 884 D C 0.494 176.492 176.300 -0.504 0.000 0.969 884 D CA 1.245 54.949 54.000 -0.493 0.000 0.842 884 D CB -0.021 40.536 40.800 -0.405 0.000 0.957 884 D HN 0.636 nan 8.370 nan 0.000 0.484 885 F N -0.679 119.121 119.950 -0.251 0.000 2.654 885 F HA 0.606 5.134 4.527 0.002 0.000 0.308 885 F C -1.500 174.416 175.800 0.194 0.000 1.108 885 F CA -1.806 56.194 58.000 0.001 0.000 0.957 885 F CB 0.824 40.060 39.000 0.393 0.000 1.309 885 F HN -0.240 nan 8.300 nan 0.000 0.446 886 L N 0.205 121.684 121.223 0.427 0.000 2.403 886 L HA 1.001 5.343 4.340 0.004 0.000 0.253 886 L C -1.734 175.340 176.870 0.339 0.000 1.045 886 L CA -1.312 53.720 54.840 0.320 0.000 0.845 886 L CB 1.752 43.856 42.059 0.075 0.000 1.447 886 L HN 0.599 nan 8.230 nan 0.000 0.411 887 V N 0.362 120.379 119.914 0.171 0.000 2.656 887 V HA 0.708 4.830 4.120 0.004 0.000 0.307 887 V C -0.364 175.607 176.094 -0.205 0.000 1.051 887 V CA -0.504 61.732 62.300 -0.107 0.000 0.893 887 V CB 1.935 33.670 31.823 -0.147 0.000 0.999 887 V HN 0.771 nan 8.190 nan 0.000 0.426 888 R N 1.818 122.096 120.500 -0.371 0.000 2.670 888 R HA 0.736 5.078 4.340 0.004 0.000 0.289 888 R C -0.987 174.898 176.300 -0.692 0.000 0.965 888 R CA -0.597 55.167 56.100 -0.559 0.000 0.899 888 R CB 2.264 32.102 30.300 -0.771 0.000 1.173 888 R HN 0.664 nan 8.270 nan 0.000 0.456 889 S N 2.414 117.698 115.700 -0.695 0.000 2.498 889 S HA 0.528 5.000 4.470 0.004 0.000 0.317 889 S C -1.019 173.202 174.600 -0.632 0.000 1.090 889 S CA -0.588 57.288 58.200 -0.540 0.000 1.089 889 S CB 0.563 63.568 63.200 -0.325 0.000 0.997 889 S HN 0.309 nan 8.310 nan 0.000 0.470 890 F N 1.411 121.328 119.950 -0.054 0.000 2.507 890 F HA 0.488 5.018 4.527 0.004 0.000 0.327 890 F C -0.262 175.521 175.800 -0.030 0.000 1.068 890 F CA -1.082 56.902 58.000 -0.028 0.000 0.965 890 F CB 1.145 40.216 39.000 0.119 0.000 1.192 890 F HN 0.480 nan 8.300 nan 0.000 0.476 891 Y N 2.491 122.960 120.300 0.281 0.000 2.353 891 Y HA 0.418 4.970 4.550 0.004 0.000 0.340 891 Y C -0.453 175.545 175.900 0.164 0.000 0.972 891 Y CA -1.066 57.149 58.100 0.192 0.000 1.157 891 Y CB 1.382 39.920 38.460 0.130 0.000 1.157 891 Y HN 0.287 nan 8.280 nan 0.000 0.495 892 L N 6.065 127.508 121.223 0.367 0.000 2.272 892 L HA 0.361 4.703 4.340 0.004 0.000 0.284 892 L C -0.549 176.514 176.870 0.321 0.000 1.045 892 L CA -0.601 54.405 54.840 0.277 0.000 0.842 892 L CB 0.411 42.696 42.059 0.377 0.000 1.224 892 L HN 0.460 nan 8.230 nan 0.000 0.430 893 K N 3.588 124.080 120.400 0.154 0.000 2.211 893 K HA 0.298 4.620 4.320 0.004 0.000 0.275 893 K C -0.289 176.241 176.600 -0.116 0.000 1.024 893 K CA -0.506 55.812 56.287 0.052 0.000 0.887 893 K CB 0.614 33.115 32.500 0.002 0.000 1.084 893 K HN 0.568 nan 8.250 nan 0.000 0.463 894 N N 5.457 123.928 118.700 -0.381 0.000 2.415 894 N HA 0.063 4.805 4.740 0.004 0.000 0.246 894 N C 0.418 175.685 175.510 -0.405 0.000 1.078 894 N CA 0.059 52.721 53.050 -0.648 0.000 0.942 894 N CB 0.583 38.217 38.487 -1.422 0.000 1.140 894 N HN 0.705 nan 8.380 nan 0.000 0.501 895 L N 2.490 123.485 121.223 -0.380 0.000 2.465 895 L HA -0.057 4.285 4.340 0.004 0.000 0.224 895 L C 2.230 178.955 176.870 -0.242 0.000 1.145 895 L CA 0.579 55.260 54.840 -0.266 0.000 0.834 895 L CB -0.067 41.842 42.059 -0.250 0.000 0.944 895 L HN 0.599 nan 8.230 nan 0.000 0.451 896 Q N -0.219 119.402 119.800 -0.299 0.000 1.990 896 Q HA -0.177 4.165 4.340 0.004 0.000 0.200 896 Q C 2.227 178.144 176.000 -0.138 0.000 0.980 896 Q CA 2.289 57.965 55.803 -0.211 0.000 0.832 896 Q CB -0.027 28.576 28.738 -0.225 0.000 0.897 896 Q HN 0.573 nan 8.270 nan 0.000 0.427 897 T N -3.224 111.245 114.554 -0.141 0.000 3.057 897 T HA 0.071 4.423 4.350 0.004 0.000 0.254 897 T C 0.681 175.364 174.700 -0.027 0.000 1.094 897 T CA 0.664 62.737 62.100 -0.045 0.000 1.088 897 T CB 0.092 68.980 68.868 0.034 0.000 0.934 897 T HN 0.387 nan 8.240 nan 0.000 0.497 898 N N 1.018 119.672 118.700 -0.076 0.000 2.828 898 N HA -0.159 4.583 4.740 0.004 0.000 0.248 898 N C -0.772 174.747 175.510 0.015 0.000 1.044 898 N CA 1.021 54.044 53.050 -0.046 0.000 0.851 898 N CB -1.304 37.162 38.487 -0.035 0.000 1.136 898 N HN 0.777 nan 8.380 nan 0.000 0.572 899 E N -0.388 119.864 120.200 0.087 0.000 2.390 899 E HA 0.304 4.656 4.350 0.004 0.000 0.261 899 E C -0.266 176.484 176.600 0.250 0.000 1.076 899 E CA 0.187 56.711 56.400 0.206 0.000 0.905 899 E CB 0.745 30.682 29.700 0.395 0.000 0.984 899 E HN 0.076 nan 8.360 nan 0.000 0.427 900 T N 2.378 117.062 114.554 0.217 0.000 2.809 900 T HA 0.339 4.691 4.350 0.004 0.000 0.284 900 T C -0.303 174.537 174.700 0.233 0.000 0.992 900 T CA -0.754 61.467 62.100 0.201 0.000 0.957 900 T CB 0.859 69.735 68.868 0.014 0.000 0.942 900 T HN 0.252 nan 8.240 nan 0.000 0.439 901 R N 1.285 121.983 120.500 0.330 0.000 2.758 901 R HA 0.666 5.008 4.340 0.004 0.000 0.265 901 R C -0.409 176.077 176.300 0.310 0.000 1.016 901 R CA -0.876 55.363 56.100 0.231 0.000 1.040 901 R CB 1.290 31.661 30.300 0.119 0.000 1.152 901 R HN 0.442 nan 8.270 nan 0.000 0.503 902 T N 1.497 116.208 114.554 0.263 0.000 2.749 902 T HA 0.318 4.670 4.350 0.004 0.000 0.287 902 T C -0.419 174.421 174.700 0.232 0.000 0.970 902 T CA -0.500 61.772 62.100 0.287 0.000 0.980 902 T CB 1.194 70.203 68.868 0.234 0.000 0.924 902 T HN 0.129 nan 8.240 nan 0.000 0.456 903 V N 4.051 124.139 119.914 0.291 0.000 2.417 903 V HA 0.459 4.581 4.120 0.004 0.000 0.291 903 V C 0.255 176.520 176.094 0.286 0.000 1.024 903 V CA -0.755 61.740 62.300 0.324 0.000 0.861 903 V CB 1.877 33.979 31.823 0.464 0.000 0.985 903 V HN 0.922 nan 8.190 nan 0.000 0.436 904 T N 5.126 119.806 114.554 0.209 0.000 2.758 904 T HA 0.375 4.727 4.350 0.004 0.000 0.285 904 T C -0.429 174.342 174.700 0.119 0.000 0.981 904 T CA -0.275 61.863 62.100 0.064 0.000 0.965 904 T CB 1.179 70.087 68.868 0.067 0.000 0.927 904 T HN 0.711 nan 8.240 nan 0.000 0.448 905 Q N 3.271 123.056 119.800 -0.025 0.000 2.307 905 Q HA 0.438 4.780 4.340 0.004 0.000 0.262 905 Q C -1.485 174.447 176.000 -0.113 0.000 0.961 905 Q CA -0.640 55.209 55.803 0.077 0.000 0.882 905 Q CB 0.683 29.506 28.738 0.141 0.000 1.264 905 Q HN 0.571 nan 8.270 nan 0.000 0.446 906 F N 3.086 123.094 119.950 0.097 0.000 2.385 906 F HA 0.263 4.792 4.527 0.004 0.000 0.360 906 F C 0.127 176.171 175.800 0.406 0.000 1.122 906 F CA -0.535 57.568 58.000 0.172 0.000 1.090 906 F CB 1.007 39.934 39.000 -0.122 0.000 1.150 906 F HN 0.537 nan 8.300 nan 0.000 0.472 907 H N 5.067 124.404 119.070 0.445 0.000 2.718 907 H HA 0.248 4.807 4.556 0.004 0.000 0.295 907 H C -1.256 174.286 175.328 0.356 0.000 1.051 907 H CA -0.874 55.348 56.048 0.291 0.000 1.260 907 H CB 0.726 30.518 29.762 0.050 0.000 1.403 907 H HN 0.598 nan 8.280 nan 0.000 0.488 908 F N 5.862 125.878 119.950 0.110 0.000 2.420 908 F HA 0.157 4.685 4.527 0.002 0.000 0.352 908 F C -0.094 175.566 175.800 -0.234 0.000 1.108 908 F CA -0.270 57.585 58.000 -0.241 0.000 1.162 908 F CB 0.776 39.311 39.000 -0.775 0.000 1.118 908 F HN 0.577 nan 8.300 nan 0.000 0.510 909 L N 3.471 124.364 121.223 -0.549 0.000 2.638 909 L HA 0.171 4.513 4.340 0.004 0.000 0.232 909 L C 0.835 177.451 176.870 -0.423 0.000 1.099 909 L CA 0.272 54.848 54.840 -0.439 0.000 0.883 909 L CB 0.116 41.943 42.059 -0.387 0.000 1.136 909 L HN 0.509 nan 8.230 nan 0.000 0.492 910 S N -0.704 114.698 115.700 -0.497 0.000 2.711 910 S HA 0.154 4.626 4.470 0.004 0.000 0.247 910 S C -0.685 173.808 174.600 -0.179 0.000 1.079 910 S CA -0.435 57.495 58.200 -0.449 0.000 1.050 910 S CB 0.060 63.120 63.200 -0.235 0.000 0.885 910 S HN 0.279 nan 8.310 nan 0.000 0.498 911 W N 3.056 124.218 121.300 -0.231 0.000 2.309 911 W HA 0.494 5.158 4.660 0.007 0.000 0.332 911 W C -1.480 174.865 176.519 -0.290 0.000 0.962 911 W CA -2.141 55.115 57.345 -0.149 0.000 1.497 911 W CB -0.408 29.004 29.460 -0.080 0.000 1.308 911 W HN 0.172 nan 8.180 nan 0.000 0.384 912 Y N 2.360 122.866 120.300 0.344 0.000 2.299 912 Y HA 0.069 4.621 4.550 0.003 0.000 0.335 912 Y C 1.113 177.109 175.900 0.159 0.000 1.287 912 Y CA 0.155 58.368 58.100 0.188 0.000 1.424 912 Y CB 0.353 38.883 38.460 0.117 0.000 1.326 912 Y HN 0.244 nan 8.280 nan 0.000 0.567 913 D N 0.283 120.833 120.400 0.250 0.000 2.455 913 D HA 0.017 4.659 4.640 0.004 0.000 0.241 913 D C 0.417 176.784 176.300 0.113 0.000 1.138 913 D CA 0.274 54.343 54.000 0.115 0.000 0.877 913 D CB 0.464 41.324 40.800 0.099 0.000 1.187 913 D HN 0.464 nan 8.370 nan 0.000 0.451 914 R N 0.891 121.431 120.500 0.068 0.000 3.722 914 R HA -0.100 4.242 4.340 0.004 0.000 0.284 914 R C 0.599 176.969 176.300 0.116 0.000 1.165 914 R CA 0.989 57.137 56.100 0.080 0.000 0.779 914 R CB -2.449 27.891 30.300 0.067 0.000 1.179 914 R HN 0.732 nan 8.270 nan 0.000 0.491 915 G N -1.951 106.961 108.800 0.185 0.000 3.211 915 G HA2 0.793 4.755 3.960 0.004 0.000 0.262 915 G HA3 0.793 4.755 3.960 0.004 0.000 0.262 915 G C -0.271 174.787 174.900 0.263 0.000 1.352 915 G CA -0.015 45.201 45.100 0.193 0.000 1.004 915 G HN 1.021 nan 8.290 nan 0.000 0.559 916 V N -2.714 117.198 119.914 -0.003 0.000 2.962 916 V HA 0.810 4.932 4.120 0.004 0.000 0.313 916 V C -2.793 172.897 176.094 -0.675 0.000 1.099 916 V CA -2.365 59.617 62.300 -0.530 0.000 0.971 916 V CB 1.715 33.211 31.823 -0.545 0.000 1.028 916 V HN 0.586 nan 8.190 nan 0.000 0.430 917 P HA 0.304 nan 4.420 nan 0.000 0.272 917 P C 0.900 178.017 177.300 -0.304 0.000 1.223 917 P CA 0.119 62.845 63.100 -0.624 0.000 0.784 917 P CB 1.049 32.332 31.700 -0.696 0.000 0.923 918 S N 0.056 115.711 115.700 -0.074 0.000 2.355 918 S HA -0.067 4.405 4.470 0.004 0.000 0.222 918 S C 1.071 175.699 174.600 0.046 0.000 1.031 918 S CA 0.746 58.945 58.200 -0.001 0.000 0.993 918 S CB -0.685 62.533 63.200 0.030 0.000 0.859 918 S HN 0.516 nan 8.310 nan 0.000 0.453 919 S N 1.574 117.319 115.700 0.074 0.000 2.422 919 S HA 0.422 4.894 4.470 0.004 0.000 0.298 919 S C 1.072 175.766 174.600 0.156 0.000 1.118 919 S CA -0.187 58.077 58.200 0.106 0.000 1.083 919 S CB 1.060 64.326 63.200 0.110 0.000 0.971 919 S HN 0.519 nan 8.310 nan 0.000 0.478 920 S N 4.581 120.373 115.700 0.153 0.000 2.453 920 S HA -0.062 4.410 4.470 0.004 0.000 0.231 920 S C 2.183 176.811 174.600 0.045 0.000 1.005 920 S CA 0.740 58.998 58.200 0.098 0.000 0.949 920 S CB -0.520 62.593 63.200 -0.144 0.000 0.774 920 S HN 0.882 nan 8.310 nan 0.000 0.510 921 R N 1.619 122.158 120.500 0.066 0.000 2.075 921 R HA 0.161 4.504 4.340 0.004 0.000 0.232 921 R C 2.569 178.963 176.300 0.157 0.000 1.126 921 R CA 1.723 57.869 56.100 0.077 0.000 0.963 921 R CB -1.821 28.520 30.300 0.068 0.000 0.858 921 R HN 0.563 nan 8.270 nan 0.000 0.435 922 S N 0.577 116.413 115.700 0.227 0.000 2.359 922 S HA -0.144 4.329 4.470 0.004 0.000 0.223 922 S C 2.036 176.893 174.600 0.428 0.000 1.039 922 S CA 1.554 59.995 58.200 0.403 0.000 1.042 922 S CB -0.336 63.115 63.200 0.418 0.000 0.915 922 S HN 0.443 nan 8.310 nan 0.000 0.439 923 L N 1.484 122.881 121.223 0.290 0.000 2.046 923 L HA 0.012 4.354 4.340 0.004 0.000 0.208 923 L C 1.958 178.893 176.870 0.108 0.000 1.077 923 L CA 1.520 56.403 54.840 0.073 0.000 0.747 923 L CB -0.490 41.458 42.059 -0.184 0.000 0.896 923 L HN 0.298 nan 8.230 nan 0.000 0.432 924 L N -0.835 120.422 121.223 0.056 0.000 2.056 924 L HA -0.198 4.144 4.340 0.004 0.000 0.207 924 L C 2.295 179.171 176.870 0.009 0.000 1.078 924 L CA 1.442 56.284 54.840 0.002 0.000 0.749 924 L CB -0.756 41.282 42.059 -0.035 0.000 0.901 924 L HN 0.315 nan 8.230 nan 0.000 0.433 925 D N 0.161 120.599 120.400 0.062 0.000 2.084 925 D HA -0.283 4.359 4.640 0.004 0.000 0.194 925 D C 2.047 178.279 176.300 -0.113 0.000 0.990 925 D CA 1.267 55.299 54.000 0.053 0.000 0.826 925 D CB -0.154 40.783 40.800 0.228 0.000 0.971 925 D HN 0.237 nan 8.370 nan 0.000 0.453 926 F N 1.184 120.807 119.950 -0.545 0.000 2.192 926 F HA -0.179 4.349 4.527 0.002 0.000 0.301 926 F C 2.342 177.911 175.800 -0.385 0.000 1.079 926 F CA 1.795 59.221 58.000 -0.956 0.000 1.303 926 F CB -0.139 38.292 39.000 -0.949 0.000 1.024 926 F HN -0.100 nan 8.300 nan 0.000 0.494 927 R N 0.573 121.017 120.500 -0.093 0.000 2.090 927 R HA -0.084 4.258 4.340 0.004 0.000 0.228 927 R C 2.584 178.750 176.300 -0.223 0.000 1.110 927 R CA 1.309 57.348 56.100 -0.101 0.000 0.973 927 R CB -0.389 29.903 30.300 -0.013 0.000 0.869 927 R HN 0.292 nan 8.270 nan 0.000 0.440 928 R N 1.691 122.077 120.500 -0.190 0.000 2.120 928 R HA -0.084 4.258 4.340 0.004 0.000 0.234 928 R C 2.042 178.204 176.300 -0.229 0.000 1.123 928 R CA 1.785 57.784 56.100 -0.168 0.000 0.975 928 R CB -0.765 29.466 30.300 -0.114 0.000 0.866 928 R HN 0.418 nan 8.270 nan 0.000 0.446 929 K N -0.056 120.146 120.400 -0.330 0.000 2.044 929 K HA 0.031 4.353 4.320 0.004 0.000 0.204 929 K C 2.232 178.487 176.600 -0.575 0.000 1.049 929 K CA 1.050 57.144 56.287 -0.322 0.000 0.945 929 K CB -0.338 32.007 32.500 -0.259 0.000 0.724 929 K HN 0.147 nan 8.250 nan 0.000 0.440 930 V N 2.799 122.075 119.914 -1.064 0.000 2.278 930 V HA -0.308 3.814 4.120 0.004 0.000 0.251 930 V C 1.781 177.503 176.094 -0.619 0.000 1.062 930 V CA 2.009 63.465 62.300 -1.407 0.000 1.038 930 V CB -0.584 30.619 31.823 -1.033 0.000 0.646 930 V HN 0.346 nan 8.190 nan 0.000 0.447 931 N N -0.002 118.496 118.700 -0.337 0.000 2.354 931 N HA -0.072 4.670 4.740 0.004 0.000 0.179 931 N C 1.872 177.350 175.510 -0.053 0.000 1.021 931 N CA 1.535 54.514 53.050 -0.117 0.000 0.887 931 N CB -0.335 38.103 38.487 -0.081 0.000 0.974 931 N HN 0.632 nan 8.380 nan 0.000 0.437 932 K N 0.247 120.593 120.400 -0.091 0.000 2.288 932 K HA 0.037 4.359 4.320 0.004 0.000 0.201 932 K C 2.321 178.921 176.600 -0.001 0.000 1.048 932 K CA 1.069 57.332 56.287 -0.041 0.000 0.956 932 K CB -1.306 31.168 32.500 -0.044 0.000 0.746 932 K HN 0.381 nan 8.250 nan 0.000 0.461 933 C N -0.832 118.472 119.300 0.006 0.000 2.485 933 C HA 0.159 4.621 4.460 0.004 0.000 0.278 933 C C 2.261 177.314 174.990 0.103 0.000 1.356 933 C CA 0.716 59.794 59.018 0.100 0.000 1.747 933 C CB -0.865 27.035 27.740 0.267 0.000 2.001 933 C HN 0.697 nan 8.230 nan 0.000 0.501 934 Y N 1.935 122.194 120.300 -0.069 0.000 2.242 934 Y HA 0.028 4.580 4.550 0.003 0.000 0.291 934 Y C 1.899 177.770 175.900 -0.048 0.000 1.137 934 Y CA 2.574 60.638 58.100 -0.059 0.000 1.181 934 Y CB -0.259 38.143 38.460 -0.097 0.000 0.989 934 Y HN 0.356 nan 8.280 nan 0.000 0.527 935 R N 0.667 121.101 120.500 -0.110 0.000 3.405 935 R HA -0.184 4.158 4.340 0.004 0.000 0.258 935 R C 0.867 176.978 176.300 -0.315 0.000 1.030 935 R CA 1.420 57.419 56.100 -0.169 0.000 0.691 935 R CB -3.190 27.033 30.300 -0.129 0.000 1.093 935 R HN 1.478 nan 8.270 nan 0.000 0.448 936 G N -0.204 108.357 108.800 -0.398 0.000 2.369 936 G HA2 -0.246 3.716 3.960 0.004 0.000 0.286 936 G HA3 -0.246 3.716 3.960 0.004 0.000 0.286 936 G C 0.331 174.916 174.900 -0.525 0.000 0.938 936 G CA 0.916 45.776 45.100 -0.400 0.000 1.271 936 G HN 2.090 nan 8.290 nan 0.000 0.488 937 R N 0.041 119.958 120.500 -0.971 0.000 3.463 937 R HA 0.688 5.030 4.340 0.004 0.000 0.303 937 R C 1.474 177.607 176.300 -0.280 0.000 1.370 937 R CA 0.543 56.336 56.100 -0.512 0.000 1.524 937 R CB -0.083 29.948 30.300 -0.449 0.000 1.389 937 R HN 1.327 nan 8.270 nan 0.000 0.640 938 S N 0.714 116.325 115.700 -0.149 0.000 4.024 938 S HA -0.389 4.083 4.470 0.004 0.000 0.420 938 S C 1.094 175.703 174.600 0.016 0.000 1.771 938 S CA 1.642 59.812 58.200 -0.049 0.000 4.062 938 S CB -2.499 60.665 63.200 -0.059 0.000 0.800 938 S HN 1.055 nan 8.310 nan 0.000 0.459 939 C N 4.157 123.467 119.300 0.016 0.000 2.703 939 C HA 0.654 5.116 4.460 0.004 0.000 0.411 939 C C -1.690 173.374 174.990 0.122 0.000 1.290 939 C CA -0.945 58.097 59.018 0.040 0.000 2.054 939 C CB 0.194 27.940 27.740 0.010 0.000 2.732 939 C HN 0.764 nan 8.230 nan 0.000 0.650 940 P HA 0.416 nan 4.420 nan 0.000 0.281 940 P C -0.665 176.594 177.300 -0.068 0.000 1.249 940 P CA -0.351 62.719 63.100 -0.048 0.000 0.810 940 P CB 0.688 32.357 31.700 -0.051 0.000 1.008 941 I N 2.748 123.193 120.570 -0.208 0.000 2.471 941 I HA 0.134 4.306 4.170 0.004 0.000 0.286 941 I C 0.946 177.071 176.117 0.013 0.000 1.079 941 I CA -0.359 60.861 61.300 -0.133 0.000 1.398 941 I CB 0.155 38.019 38.000 -0.227 0.000 1.403 941 I HN 0.091 nan 8.210 nan 0.000 0.530 942 I N 7.215 127.797 120.570 0.020 0.000 2.371 942 I HA 0.230 4.402 4.170 0.004 0.000 0.290 942 I C -0.068 176.101 176.117 0.086 0.000 1.028 942 I CA -0.229 61.094 61.300 0.039 0.000 1.345 942 I CB 1.104 39.099 38.000 -0.009 0.000 1.407 942 I HN 0.203 nan 8.210 nan 0.000 0.501 943 V N 6.909 126.869 119.914 0.078 0.000 2.487 943 V HA 0.419 4.541 4.120 0.004 0.000 0.298 943 V C -0.505 175.622 176.094 0.055 0.000 1.028 943 V CA -0.574 61.730 62.300 0.005 0.000 0.860 943 V CB 1.849 33.637 31.823 -0.058 0.000 0.991 943 V HN 0.965 nan 8.190 nan 0.000 0.427 944 H N 2.256 121.290 119.070 -0.059 0.000 2.985 944 H HA 0.854 5.412 4.556 0.004 0.000 0.360 944 H C -0.010 175.258 175.328 -0.100 0.000 1.221 944 H CA -0.079 55.923 56.048 -0.077 0.000 1.121 944 H CB 1.685 31.408 29.762 -0.066 0.000 1.854 944 H HN 0.698 nan 8.280 nan 0.000 0.551 945 C N -0.516 118.797 119.300 0.023 0.000 3.434 945 C HA 0.654 5.116 4.460 0.004 0.000 0.092 945 C C 1.418 176.452 174.990 0.074 0.000 2.605 945 C CA 0.732 59.722 59.018 -0.047 0.000 1.038 945 C CB 0.893 28.513 27.740 -0.199 0.000 1.964 945 C HN 0.771 nan 8.230 nan 0.000 0.554 946 S N 1.442 117.141 115.700 -0.000 0.000 3.627 946 S HA 0.126 4.598 4.470 0.004 0.000 0.190 946 S C 1.165 175.760 174.600 -0.008 0.000 0.880 946 S CA 1.010 59.218 58.200 0.014 0.000 0.894 946 S CB -0.511 62.692 63.200 0.005 0.000 1.095 946 S HN 0.799 nan 8.310 nan 0.000 0.655 947 D N 0.554 120.939 120.400 -0.026 0.000 2.312 947 D HA 0.190 4.832 4.640 0.004 0.000 0.211 947 D C 1.266 177.538 176.300 -0.047 0.000 0.964 947 D CA 1.233 55.213 54.000 -0.032 0.000 0.877 947 D CB -0.848 39.934 40.800 -0.030 0.000 0.924 947 D HN 0.735 nan 8.370 nan 0.000 0.515 948 G N -0.783 107.985 108.800 -0.053 0.000 2.147 948 G HA2 -0.133 3.829 3.960 0.004 0.000 0.244 948 G HA3 -0.133 3.829 3.960 0.004 0.000 0.244 948 G C 0.735 175.587 174.900 -0.080 0.000 1.005 948 G CA 0.616 45.681 45.100 -0.059 0.000 0.713 948 G HN 0.902 nan 8.290 nan 0.000 0.515 949 A N -1.233 121.537 122.820 -0.084 0.000 1.949 949 A HA 0.710 5.032 4.320 0.004 0.000 0.200 949 A C 2.361 179.909 177.584 -0.061 0.000 1.832 949 A CA 1.466 53.462 52.037 -0.068 0.000 1.004 949 A CB -0.774 18.195 19.000 -0.051 0.000 1.102 949 A HN 1.475 nan 8.150 nan 0.000 0.595 950 G N 0.285 109.046 108.800 -0.066 0.000 2.524 950 G HA2 -0.176 3.786 3.960 0.004 0.000 0.215 950 G HA3 -0.176 3.786 3.960 0.004 0.000 0.215 950 G C 1.672 176.494 174.900 -0.130 0.000 1.239 950 G CA 1.139 46.211 45.100 -0.046 0.000 0.798 950 G HN 0.452 nan 8.290 nan 0.000 0.557 951 R N 0.062 120.348 120.500 -0.356 0.000 2.062 951 R HA 0.063 4.405 4.340 0.004 0.000 0.229 951 R C 3.108 179.058 176.300 -0.582 0.000 1.128 951 R CA 1.188 56.791 56.100 -0.828 0.000 0.960 951 R CB -0.424 29.095 30.300 -1.303 0.000 0.855 951 R HN 0.294 nan 8.270 nan 0.000 0.432 952 S N 0.206 115.692 115.700 -0.357 0.000 2.359 952 S HA -0.138 4.334 4.470 0.004 0.000 0.224 952 S C 2.012 176.550 174.600 -0.103 0.000 1.035 952 S CA 1.535 59.611 58.200 -0.207 0.000 1.018 952 S CB -0.492 62.617 63.200 -0.151 0.000 0.876 952 S HN 0.625 nan 8.310 nan 0.000 0.448 953 G N 0.512 109.264 108.800 -0.081 0.000 2.471 953 G HA2 -0.113 3.849 3.960 0.004 0.000 0.219 953 G HA3 -0.113 3.849 3.960 0.004 0.000 0.219 953 G C 1.358 176.283 174.900 0.042 0.000 1.125 953 G CA 1.248 46.331 45.100 -0.029 0.000 0.775 953 G HN 0.481 nan 8.290 nan 0.000 0.548 954 T N -0.321 114.287 114.554 0.091 0.000 2.770 954 T HA -0.095 4.258 4.350 0.004 0.000 0.263 954 T C 1.916 176.774 174.700 0.264 0.000 1.039 954 T CA 1.023 63.273 62.100 0.250 0.000 1.142 954 T CB -0.319 68.829 68.868 0.467 0.000 0.868 954 T HN 0.332 nan 8.240 nan 0.000 0.435 955 Y N 2.053 122.431 120.300 0.131 0.000 2.097 955 Y HA -0.218 4.334 4.550 0.004 0.000 0.282 955 Y C 2.310 178.173 175.900 -0.062 0.000 1.152 955 Y CA 1.173 59.327 58.100 0.090 0.000 1.136 955 Y CB -0.632 37.836 38.460 0.014 0.000 0.975 955 Y HN -0.047 nan 8.280 nan 0.000 0.498 956 V N 0.130 120.021 119.914 -0.038 0.000 2.255 956 V HA -0.322 3.800 4.120 0.004 0.000 0.247 956 V C 2.375 178.331 176.094 -0.230 0.000 1.051 956 V CA 1.789 63.883 62.300 -0.342 0.000 1.018 956 V CB -1.138 30.407 31.823 -0.463 0.000 0.641 956 V HN 0.493 nan 8.190 nan 0.000 0.445 957 L N -0.085 121.081 121.223 -0.096 0.000 2.021 957 L HA -0.222 4.120 4.340 0.004 0.000 0.215 957 L C 2.158 178.981 176.870 -0.077 0.000 1.074 957 L CA 2.062 56.883 54.840 -0.032 0.000 0.760 957 L CB -0.559 41.538 42.059 0.064 0.000 0.889 957 L HN 0.246 nan 8.230 nan 0.000 0.433 958 I N -0.948 119.546 120.570 -0.128 0.000 2.233 958 I HA -0.230 3.942 4.170 0.004 0.000 0.243 958 I C 2.206 178.190 176.117 -0.221 0.000 1.093 958 I CA 1.450 62.641 61.300 -0.181 0.000 1.380 958 I CB -0.421 37.448 38.000 -0.219 0.000 1.067 958 I HN 0.305 nan 8.210 nan 0.000 0.413 959 D N 0.789 120.997 120.400 -0.320 0.000 2.117 959 D HA -0.205 4.437 4.640 0.004 0.000 0.197 959 D C 2.306 178.566 176.300 -0.067 0.000 0.987 959 D CA 1.536 55.393 54.000 -0.240 0.000 0.829 959 D CB 0.015 40.654 40.800 -0.270 0.000 0.961 959 D HN 0.164 nan 8.370 nan 0.000 0.460 960 M N -0.625 118.957 119.600 -0.030 0.000 2.099 960 M HA -0.139 4.343 4.480 0.004 0.000 0.262 960 M C 2.198 178.487 176.300 -0.018 0.000 1.067 960 M CA 0.865 56.187 55.300 0.037 0.000 1.124 960 M CB 0.040 32.677 32.600 0.063 0.000 1.353 960 M HN -0.030 nan 8.290 nan 0.000 0.410 961 V N 0.643 120.521 119.914 -0.060 0.000 2.295 961 V HA -0.273 3.849 4.120 0.004 0.000 0.246 961 V C 2.228 178.267 176.094 -0.092 0.000 1.049 961 V CA 1.593 63.841 62.300 -0.087 0.000 1.024 961 V CB -0.629 31.124 31.823 -0.116 0.000 0.648 961 V HN 0.460 nan 8.190 nan 0.000 0.447 962 L N 0.193 121.356 121.223 -0.100 0.000 2.093 962 L HA -0.140 4.202 4.340 0.004 0.000 0.208 962 L C 2.356 179.183 176.870 -0.071 0.000 1.085 962 L CA 1.281 56.063 54.840 -0.097 0.000 0.755 962 L CB -0.674 41.316 42.059 -0.114 0.000 0.904 962 L HN 0.370 nan 8.230 nan 0.000 0.435 963 N N 0.542 119.210 118.700 -0.053 0.000 2.364 963 N HA -0.153 4.589 4.740 0.004 0.000 0.183 963 N C 1.657 177.148 175.510 -0.032 0.000 1.022 963 N CA 1.524 54.555 53.050 -0.032 0.000 0.883 963 N CB -0.214 38.270 38.487 -0.006 0.000 0.965 963 N HN 0.346 nan 8.380 nan 0.000 0.438 964 K N 0.263 120.638 120.400 -0.041 0.000 2.397 964 K HA 0.259 4.581 4.320 0.004 0.000 0.202 964 K C 1.413 177.978 176.600 -0.059 0.000 1.022 964 K CA -0.043 56.216 56.287 -0.046 0.000 1.141 964 K CB -0.236 32.235 32.500 -0.048 0.000 0.857 964 K HN 0.183 nan 8.250 nan 0.000 0.514 965 M N -0.683 118.879 119.600 -0.064 0.000 2.466 965 M HA 0.194 4.676 4.480 0.004 0.000 0.265 965 M C 2.299 178.568 176.300 -0.053 0.000 1.122 965 M CA 1.265 56.527 55.300 -0.064 0.000 1.157 965 M CB 0.267 32.821 32.600 -0.076 0.000 1.352 965 M HN 0.342 nan 8.290 nan 0.000 0.464 966 A N 0.906 123.697 122.820 -0.049 0.000 2.125 966 A HA -0.074 4.248 4.320 0.004 0.000 0.219 966 A C 1.967 179.531 177.584 -0.034 0.000 1.156 966 A CA 1.969 53.982 52.037 -0.041 0.000 0.671 966 A CB -0.792 18.185 19.000 -0.038 0.000 0.794 966 A HN 0.568 nan 8.150 nan 0.000 0.459 967 K N -0.846 119.534 120.400 -0.033 0.000 2.387 967 K HA 0.494 4.816 4.320 0.004 0.000 0.203 967 K C 1.130 177.714 176.600 -0.027 0.000 1.030 967 K CA 1.094 57.364 56.287 -0.028 0.000 1.099 967 K CB -1.046 31.439 32.500 -0.025 0.000 0.863 967 K HN 2.085 nan 8.250 nan 0.000 0.529 971 E N -0.322 119.859 120.200 -0.030 0.000 2.281 971 E HA 0.821 5.173 4.350 0.004 0.000 0.262 971 E C -0.678 175.873 176.600 -0.080 0.000 0.933 971 E CA -0.186 56.195 56.400 -0.031 0.000 0.809 971 E CB 1.825 31.514 29.700 -0.019 0.000 1.242 971 E HN 0.890 nan 8.360 nan 0.000 0.418 972 I N 1.296 121.795 120.570 -0.118 0.000 2.607 972 I HA 0.548 4.720 4.170 0.004 0.000 0.290 972 I C -1.404 174.477 176.117 -0.393 0.000 1.129 972 I CA -0.940 60.188 61.300 -0.286 0.000 1.042 972 I CB 1.884 39.645 38.000 -0.399 0.000 1.242 972 I HN 0.844 nan 8.210 nan 0.000 0.421 973 D N 3.995 124.175 120.400 -0.367 0.000 2.527 973 D HA 0.380 5.022 4.640 0.004 0.000 0.242 973 D C 0.732 176.929 176.300 -0.172 0.000 1.285 973 D CA -0.233 53.632 54.000 -0.226 0.000 0.886 973 D CB 0.914 41.683 40.800 -0.053 0.000 1.402 973 D HN 0.467 nan 8.370 nan 0.000 0.528 974 I N 1.137 121.564 120.570 -0.239 0.000 2.394 974 I HA -0.181 3.991 4.170 0.004 0.000 0.251 974 I C 2.465 178.669 176.117 0.145 0.000 1.136 974 I CA 1.028 62.296 61.300 -0.052 0.000 1.425 974 I CB -0.030 37.938 38.000 -0.053 0.000 1.079 974 I HN 0.313 nan 8.210 nan 0.000 0.425 975 A N 1.010 123.968 122.820 0.230 0.000 1.933 975 A HA -0.157 4.165 4.320 0.004 0.000 0.218 975 A C 2.580 180.167 177.584 0.005 0.000 1.175 975 A CA 1.827 53.972 52.037 0.180 0.000 0.628 975 A CB -0.731 18.384 19.000 0.191 0.000 0.814 975 A HN 0.425 nan 8.150 nan 0.000 0.444 976 A N -0.928 121.889 122.820 -0.004 0.000 1.933 976 A HA -0.084 4.239 4.320 0.004 0.000 0.218 976 A C 2.292 179.862 177.584 -0.023 0.000 1.175 976 A CA 2.282 54.290 52.037 -0.048 0.000 0.628 976 A CB -1.207 17.773 19.000 -0.034 0.000 0.814 976 A HN 0.442 nan 8.150 nan 0.000 0.444 977 T N 0.043 114.601 114.554 0.008 0.000 2.777 977 T HA -0.112 4.240 4.350 0.004 0.000 0.266 977 T C 1.799 176.545 174.700 0.076 0.000 1.040 977 T CA 1.402 63.536 62.100 0.057 0.000 1.141 977 T CB -0.333 68.554 68.868 0.032 0.000 0.868 977 T HN 0.270 nan 8.240 nan 0.000 0.444 978 L N 1.486 122.740 121.223 0.052 0.000 2.083 978 L HA -0.031 4.311 4.340 0.004 0.000 0.209 978 L C 2.252 179.087 176.870 -0.059 0.000 1.083 978 L CA 1.678 56.535 54.840 0.028 0.000 0.752 978 L CB -0.750 41.340 42.059 0.053 0.000 0.899 978 L HN 0.274 nan 8.230 nan 0.000 0.433 979 E N -1.416 118.678 120.200 -0.177 0.000 2.038 979 E HA -0.325 4.027 4.350 0.004 0.000 0.195 979 E C 2.141 178.709 176.600 -0.053 0.000 1.000 979 E CA 1.453 57.619 56.400 -0.390 0.000 0.803 979 E CB -0.311 28.969 29.700 -0.700 0.000 0.750 979 E HN 0.618 nan 8.360 nan 0.000 0.448 980 H N 0.889 119.924 119.070 -0.059 0.000 2.390 980 H HA -0.124 4.434 4.556 0.003 0.000 0.298 980 H C 1.915 177.284 175.328 0.067 0.000 1.106 980 H CA 1.559 57.625 56.048 0.030 0.000 1.297 980 H CB -0.213 29.560 29.762 0.018 0.000 1.375 980 H HN 0.066 nan 8.280 nan 0.000 0.509 981 L N -0.438 120.760 121.223 -0.041 0.000 2.027 981 L HA -0.111 4.231 4.340 0.004 0.000 0.206 981 L C 2.698 179.575 176.870 0.011 0.000 1.074 981 L CA 1.436 56.234 54.840 -0.070 0.000 0.745 981 L CB -0.397 41.649 42.059 -0.022 0.000 0.898 981 L HN 0.220 nan 8.230 nan 0.000 0.433 982 R N 0.056 120.601 120.500 0.074 0.000 2.193 982 R HA -0.146 4.197 4.340 0.004 0.000 0.229 982 R C 1.725 178.220 176.300 0.324 0.000 1.110 982 R CA 1.067 57.278 56.100 0.185 0.000 0.988 982 R CB -0.292 30.136 30.300 0.213 0.000 0.871 982 R HN 0.361 nan 8.270 nan 0.000 0.458 983 D N 0.513 121.082 120.400 0.281 0.000 2.178 983 D HA -0.157 4.485 4.640 0.004 0.000 0.201 983 D C 1.613 178.126 176.300 0.356 0.000 0.980 983 D CA 1.282 55.449 54.000 0.278 0.000 0.842 983 D CB 0.064 40.988 40.800 0.208 0.000 0.948 983 D HN 0.389 nan 8.370 nan 0.000 0.472 984 Q N -0.851 119.083 119.800 0.224 0.000 2.391 984 Q HA 0.170 4.512 4.340 0.004 0.000 0.211 984 Q C 0.705 176.774 176.000 0.116 0.000 0.908 984 Q CA 0.151 56.041 55.803 0.145 0.000 0.920 984 Q CB 1.305 30.029 28.738 -0.024 0.000 1.056 984 Q HN -0.001 nan 8.270 nan 0.000 0.523 985 R N 1.022 121.562 120.500 0.066 0.000 2.563 985 R HA 0.251 4.594 4.340 0.004 0.000 0.262 985 R C -3.037 173.114 176.300 -0.249 0.000 1.128 985 R CA -1.674 54.276 56.100 -0.251 0.000 0.969 985 R CB 1.875 32.071 30.300 -0.175 0.000 1.251 985 R HN -0.172 nan 8.270 nan 0.000 0.442 986 P HA 0.134 nan 4.420 nan 0.000 0.275 986 P C 0.201 177.440 177.300 -0.101 0.000 1.228 986 P CA 0.911 63.885 63.100 -0.210 0.000 0.786 986 P CB 1.094 32.625 31.700 -0.283 0.000 0.927 987 G N 1.636 110.426 108.800 -0.017 0.000 2.179 987 G HA2 -0.233 3.729 3.960 0.004 0.000 0.257 987 G HA3 -0.233 3.729 3.960 0.004 0.000 0.257 987 G C 0.332 175.242 174.900 0.018 0.000 1.010 987 G CA -0.305 44.797 45.100 0.004 0.000 0.736 987 G HN 0.426 nan 8.290 nan 0.000 0.513 988 M N 0.326 119.934 119.600 0.013 0.000 2.269 988 M HA 0.306 4.788 4.480 0.004 0.000 0.350 988 M C 1.198 177.551 176.300 0.088 0.000 1.429 988 M CA 0.572 55.886 55.300 0.023 0.000 1.063 988 M CB 0.230 32.836 32.600 0.010 0.000 1.841 988 M HN 0.792 nan 8.290 nan 0.000 0.455 989 V N 2.740 122.720 119.914 0.111 0.000 3.559 989 V HA -0.261 3.861 4.120 0.004 0.000 0.476 989 V C 1.084 177.351 176.094 0.289 0.000 0.682 989 V CA 1.238 63.665 62.300 0.212 0.000 1.988 989 V CB -1.867 30.137 31.823 0.303 0.000 2.423 989 V HN 1.048 nan 8.190 nan 0.000 0.500 990 Q N 2.522 122.458 119.800 0.227 0.000 2.250 990 Q HA 0.215 4.557 4.340 0.004 0.000 0.200 990 Q C 0.969 177.174 176.000 0.342 0.000 0.941 990 Q CA 1.897 57.841 55.803 0.236 0.000 0.872 990 Q CB 0.262 29.075 28.738 0.125 0.000 0.965 990 Q HN 0.942 nan 8.270 nan 0.000 0.480 991 T N -0.610 114.057 114.554 0.189 0.000 2.912 991 T HA 0.358 4.710 4.350 0.004 0.000 0.288 991 T C 0.774 175.063 174.700 -0.684 0.000 1.030 991 T CA -0.212 61.863 62.100 -0.042 0.000 1.020 991 T CB 1.890 70.747 68.868 -0.017 0.000 1.056 991 T HN 0.407 nan 8.240 nan 0.000 0.480 992 K N 1.371 121.119 120.400 -1.087 0.000 2.057 992 K HA -0.078 4.245 4.320 0.004 0.000 0.206 992 K C 1.930 178.212 176.600 -0.530 0.000 1.050 992 K CA 1.368 56.744 56.287 -1.520 0.000 0.935 992 K CB 0.016 31.748 32.500 -1.279 0.000 0.715 992 K HN 0.696 nan 8.250 nan 0.000 0.439 993 E N 0.596 120.623 120.200 -0.289 0.000 2.147 993 E HA -0.281 4.071 4.350 0.004 0.000 0.199 993 E C 1.996 178.596 176.600 -0.000 0.000 1.005 993 E CA 1.699 58.040 56.400 -0.098 0.000 0.810 993 E CB 0.070 29.741 29.700 -0.049 0.000 0.736 993 E HN 0.493 nan 8.360 nan 0.000 0.460 994 Q N -0.660 119.145 119.800 0.008 0.000 2.083 994 Q HA -0.108 4.234 4.340 0.004 0.000 0.198 994 Q C 2.031 178.172 176.000 0.235 0.000 0.969 994 Q CA 1.178 57.086 55.803 0.175 0.000 0.838 994 Q CB -0.197 28.664 28.738 0.205 0.000 0.900 994 Q HN 0.343 nan 8.270 nan 0.000 0.436 995 F N 1.825 121.740 119.950 -0.059 0.000 2.065 995 F HA -0.323 4.208 4.527 0.006 0.000 0.298 995 F C 2.376 178.190 175.800 0.023 0.000 1.112 995 F CA 1.854 59.864 58.000 0.015 0.000 1.212 995 F CB 0.076 39.060 39.000 -0.026 0.000 0.975 995 F HN 0.105 nan 8.300 nan 0.000 0.476 996 E N -0.388 119.773 120.200 -0.064 0.000 2.118 996 E HA -0.316 4.036 4.350 0.004 0.000 0.195 996 E C 2.112 178.655 176.600 -0.095 0.000 0.992 996 E CA 1.479 57.793 56.400 -0.142 0.000 0.804 996 E CB -0.504 29.157 29.700 -0.064 0.000 0.741 996 E HN 0.564 nan 8.360 nan 0.000 0.458 997 F N 0.497 120.376 119.950 -0.119 0.000 2.234 997 F HA -0.038 4.492 4.527 0.005 0.000 0.299 997 F C 1.926 177.648 175.800 -0.131 0.000 1.087 997 F CA 1.270 59.197 58.000 -0.122 0.000 1.340 997 F CB -0.105 38.824 39.000 -0.118 0.000 1.031 997 F HN 0.099 nan 8.300 nan 0.000 0.500 998 A N 0.456 123.187 122.820 -0.148 0.000 1.930 998 A HA -0.014 4.308 4.320 0.004 0.000 0.215 998 A C 2.185 179.589 177.584 -0.299 0.000 1.176 998 A CA 1.238 53.151 52.037 -0.206 0.000 0.632 998 A CB -0.952 18.050 19.000 0.003 0.000 0.819 998 A HN 0.455 nan 8.150 nan 0.000 0.445 999 L N -0.737 120.295 121.223 -0.318 0.000 2.017 999 L HA -0.160 4.183 4.340 0.004 0.000 0.208 999 L C 2.730 179.448 176.870 -0.253 0.000 1.073 999 L CA 1.791 56.470 54.840 -0.269 0.000 0.745 999 L CB -0.862 41.017 42.059 -0.299 0.000 0.894 999 L HN 0.295 nan 8.230 nan 0.000 0.432 1000 T N -0.315 114.056 114.554 -0.305 0.000 2.833 1000 T HA -0.142 4.210 4.350 0.004 0.000 0.269 1000 T C 1.910 176.382 174.700 -0.380 0.000 1.054 1000 T CA 1.224 63.145 62.100 -0.298 0.000 1.135 1000 T CB -0.115 68.593 68.868 -0.267 0.000 0.869 1000 T HN 0.454 nan 8.240 nan 0.000 0.466 1001 A N 0.665 123.148 122.820 -0.562 0.000 1.897 1001 A HA 0.036 4.359 4.320 0.004 0.000 0.215 1001 A C 2.541 179.944 177.584 -0.303 0.000 1.181 1001 A CA 0.939 52.661 52.037 -0.524 0.000 0.620 1001 A CB -0.844 17.729 19.000 -0.713 0.000 0.821 1001 A HN 0.335 nan 8.150 nan 0.000 0.443 1002 V N 0.098 119.854 119.914 -0.263 0.000 2.295 1002 V HA -0.269 3.853 4.120 0.004 0.000 0.246 1002 V C 3.093 179.100 176.094 -0.146 0.000 1.049 1002 V CA 2.012 64.202 62.300 -0.184 0.000 1.024 1002 V CB -1.259 30.465 31.823 -0.166 0.000 0.648 1002 V HN 0.609 nan 8.190 nan 0.000 0.447 1003 A N -0.496 122.241 122.820 -0.138 0.000 1.892 1003 A HA -0.282 4.040 4.320 0.004 0.000 0.218 1003 A C 2.108 179.633 177.584 -0.099 0.000 1.188 1003 A CA 2.077 54.055 52.037 -0.098 0.000 0.631 1003 A CB -0.545 18.404 19.000 -0.085 0.000 0.822 1003 A HN 0.636 nan 8.150 nan 0.000 0.447 1004 E N -1.232 118.894 120.200 -0.124 0.000 2.482 1004 E HA -0.103 4.249 4.350 0.004 0.000 0.196 1004 E C 1.698 178.243 176.600 -0.091 0.000 1.047 1004 E CA 0.834 57.173 56.400 -0.102 0.000 0.869 1004 E CB 0.103 29.736 29.700 -0.112 0.000 0.836 1004 E HN 0.792 nan 8.360 nan 0.000 0.520 1005 E N -0.014 120.124 120.200 -0.103 0.000 2.201 1005 E HA -0.053 4.299 4.350 0.004 0.000 0.193 1005 E C 1.826 178.376 176.600 -0.084 0.000 0.957 1005 E CA 0.346 56.691 56.400 -0.090 0.000 0.858 1005 E CB 0.208 29.845 29.700 -0.105 0.000 0.816 1005 E HN -0.040 nan 8.360 nan 0.000 0.475 1006 V N 1.777 121.637 119.914 -0.090 0.000 2.343 1006 V HA -0.249 3.873 4.120 0.004 0.000 0.247 1006 V C 1.882 177.922 176.094 -0.089 0.000 1.051 1006 V CA 1.883 64.127 62.300 -0.093 0.000 1.036 1006 V CB -0.763 31.006 31.823 -0.090 0.000 0.654 1006 V HN 0.324 nan 8.190 nan 0.000 0.451 1007 N N 0.969 119.626 118.700 -0.071 0.000 2.036 1007 N HA -0.189 4.553 4.740 0.004 0.000 0.195 1007 N C 1.904 177.383 175.510 -0.052 0.000 1.037 1007 N CA 1.969 54.985 53.050 -0.056 0.000 0.855 1007 N CB -0.744 37.717 38.487 -0.043 0.000 1.033 1007 N HN 0.489 nan 8.380 nan 0.000 0.423 1008 A N 0.730 123.519 122.820 -0.051 0.000 1.940 1008 A HA -0.109 4.214 4.320 0.004 0.000 0.219 1008 A C 2.674 180.230 177.584 -0.045 0.000 1.176 1008 A CA 1.314 53.326 52.037 -0.041 0.000 0.631 1008 A CB -0.692 18.285 19.000 -0.038 0.000 0.814 1008 A HN 0.170 nan 8.150 nan 0.000 0.446 1009 I N -0.377 120.157 120.570 -0.060 0.000 2.193 1009 I HA -0.125 4.047 4.170 0.004 0.000 0.240 1009 I C 2.510 178.585 176.117 -0.071 0.000 1.084 1009 I CA 1.162 62.424 61.300 -0.064 0.000 1.365 1009 I CB -1.369 36.587 38.000 -0.075 0.000 1.064 1009 I HN 0.501 nan 8.210 nan 0.000 0.410 1010 L N 0.464 121.630 121.223 -0.096 0.000 2.191 1010 L HA -0.155 4.187 4.340 0.004 0.000 0.212 1010 L C 2.691 179.528 176.870 -0.055 0.000 1.103 1010 L CA 1.474 56.247 54.840 -0.111 0.000 0.769 1010 L CB -0.862 41.089 42.059 -0.180 0.000 0.908 1010 L HN 0.405 nan 8.230 nan 0.000 0.438 1011 A N -1.054 121.741 122.820 -0.041 0.000 2.067 1011 A HA -0.013 4.309 4.320 0.004 0.000 0.217 1011 A C 1.472 179.046 177.584 -0.017 0.000 1.156 1011 A CA 0.960 52.985 52.037 -0.020 0.000 0.683 1011 A CB -1.054 17.936 19.000 -0.017 0.000 0.808 1011 A HN 0.524 nan 8.150 nan 0.000 0.455 1012 H N 0.000 119.056 119.070 -0.023 0.000 2.539 1012 H HA 0.000 4.558 4.556 0.004 0.000 0.296 1012 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 1012 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 1012 H HN 0.000 nan 8.280 nan 0.000 0.496