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 3hs0_1_G DATA FIRST_RESID 715 DATA SEQUENCE DGFIADSDII SRSDFPKSWL WLTKDLTEEP NSQGISSKTM SFYLRDSITT DATA SEQUENCE WVVLAVSFTP TKGICVAEPY EIRVMKVFFI DLQMPYSVVK NEQVEIRAIL DATA SEQUENCE HNYVNEDIYV RVELLYNPAF CSASTKGQRY RQQFPIKALS SRAVPFVIVP DATA SEQUENCE LEQGLHDVEI KASVQEALWS DGVRKKLKVV PEGVQKSIVT IVKLDPRAKG DATA SEQUENCE VGGTQLEVIK ARKLDDRVPD TEIETKIIIQ GDP 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 715 D HA 0.000 nan 4.640 nan 0.000 0.175 715 D C 0.000 176.294 176.300 -0.010 0.000 2.045 715 D CA 0.000 54.050 54.000 0.084 0.000 0.868 715 D CB 0.000 40.852 40.800 0.087 0.000 0.688 716 G N 0.478 109.230 108.800 -0.081 0.000 2.308 716 G HA2 -0.263 3.697 3.960 0.001 0.000 0.221 716 G HA3 -0.263 3.697 3.960 0.001 0.000 0.221 716 G C -0.059 174.669 174.900 -0.286 0.000 1.032 716 G CA -0.222 44.734 45.100 -0.239 0.000 0.623 716 G HN 0.397 nan 8.290 nan 0.000 0.506 717 F N 1.797 121.736 119.950 -0.017 0.000 2.370 717 F HA 0.669 5.196 4.527 0.001 0.000 0.319 717 F C 1.086 176.870 175.800 -0.027 0.000 1.129 717 F CA -1.162 56.821 58.000 -0.029 0.000 1.109 717 F CB 0.488 39.472 39.000 -0.027 0.000 1.262 717 F HN -0.097 nan 8.300 nan 0.000 0.534 718 I N 1.907 122.598 120.570 0.203 0.000 2.496 718 I HA 0.174 4.344 4.170 0.001 0.000 0.285 718 I C 0.512 176.688 176.117 0.097 0.000 1.080 718 I CA -0.857 60.505 61.300 0.104 0.000 1.404 718 I CB -0.050 37.999 38.000 0.082 0.000 1.403 718 I HN 0.560 nan 8.210 nan 0.000 0.539 719 A N 4.546 127.406 122.820 0.067 0.000 2.520 719 A HA -0.020 4.300 4.320 0.001 0.000 0.245 719 A C 1.339 178.951 177.584 0.046 0.000 1.072 719 A CA -0.001 52.068 52.037 0.053 0.000 0.761 719 A CB -0.281 18.742 19.000 0.039 0.000 1.004 719 A HN 0.860 nan 8.150 nan 0.000 0.499 720 D N 2.495 122.917 120.400 0.036 0.000 2.154 720 D HA -0.261 4.380 4.640 0.001 0.000 0.190 720 D C 2.056 178.378 176.300 0.037 0.000 1.003 720 D CA 2.799 56.819 54.000 0.033 0.000 0.849 720 D CB 0.027 40.840 40.800 0.022 0.000 0.942 720 D HN 0.645 nan 8.370 nan 0.000 0.446 721 S N -0.697 115.022 115.700 0.032 0.000 2.440 721 S HA -0.195 4.275 4.470 0.001 0.000 0.240 721 S C 1.579 176.200 174.600 0.034 0.000 1.014 721 S CA 1.293 59.511 58.200 0.030 0.000 0.980 721 S CB -0.235 62.979 63.200 0.024 0.000 0.775 721 S HN 0.312 nan 8.310 nan 0.000 0.499 722 D N 1.260 121.683 120.400 0.039 0.000 2.317 722 D HA 0.172 4.812 4.640 0.001 0.000 0.211 722 D C 0.364 176.698 176.300 0.057 0.000 0.966 722 D CA 0.404 54.430 54.000 0.044 0.000 0.876 722 D CB 0.011 40.836 40.800 0.042 0.000 0.927 722 D HN 0.474 nan 8.370 nan 0.000 0.519 723 I N 2.300 122.908 120.570 0.063 0.000 2.322 723 I HA 0.145 4.315 4.170 0.001 0.000 0.292 723 I C 0.293 176.452 176.117 0.070 0.000 1.060 723 I CA -0.214 61.135 61.300 0.081 0.000 1.309 723 I CB 1.024 39.079 38.000 0.091 0.000 1.415 723 I HN -0.305 nan 8.210 nan 0.000 0.492 724 I N 5.743 126.357 120.570 0.072 0.000 2.304 724 I HA 0.162 4.332 4.170 0.001 0.000 0.291 724 I C 0.482 176.640 176.117 0.068 0.000 1.018 724 I CA -0.122 61.212 61.300 0.057 0.000 1.260 724 I CB 0.992 39.020 38.000 0.046 0.000 1.390 724 I HN 0.545 nan 8.210 nan 0.000 0.475 725 S N 6.548 122.283 115.700 0.058 0.000 2.564 725 S HA 0.279 4.750 4.470 0.001 0.000 0.278 725 S C 0.274 174.906 174.600 0.053 0.000 1.333 725 S CA -0.557 57.686 58.200 0.071 0.000 1.048 725 S CB 0.516 63.753 63.200 0.063 0.000 0.900 725 S HN 0.485 nan 8.310 nan 0.000 0.505 726 R N 1.320 121.879 120.500 0.098 0.000 2.441 726 R HA 0.301 4.642 4.340 0.001 0.000 0.284 726 R C 0.863 177.114 176.300 -0.080 0.000 1.070 726 R CA -0.077 56.061 56.100 0.063 0.000 1.047 726 R CB 0.711 31.154 30.300 0.239 0.000 1.016 726 R HN 0.831 nan 8.270 nan 0.000 0.477 727 S N -0.835 114.571 115.700 -0.491 0.000 2.612 727 S HA -0.019 4.451 4.470 0.001 0.000 0.278 727 S C 0.087 173.983 174.600 -1.173 0.000 1.082 727 S CA -0.408 57.364 58.200 -0.712 0.000 1.185 727 S CB 0.346 63.375 63.200 -0.286 0.000 1.077 727 S HN 0.515 nan 8.310 nan 0.000 0.585 728 D N 1.774 121.601 120.400 -0.954 0.000 2.483 728 D HA 0.363 5.003 4.640 0.001 0.000 0.220 728 D C -1.462 174.566 176.300 -0.454 0.000 1.173 728 D CA -0.473 53.184 54.000 -0.572 0.000 0.964 728 D CB -0.432 40.175 40.800 -0.322 0.000 1.046 728 D HN 0.246 nan 8.370 nan 0.000 0.517 729 F N 3.520 123.488 119.950 0.030 0.000 2.334 729 F HA 0.361 4.889 4.527 0.001 0.000 0.343 729 F C -1.848 174.024 175.800 0.121 0.000 1.136 729 F CA -2.537 55.517 58.000 0.090 0.000 1.237 729 F CB 0.359 39.398 39.000 0.064 0.000 1.525 729 F HN 0.048 nan 8.300 nan 0.000 0.528 730 P HA 0.290 nan 4.420 nan 0.000 0.279 730 P C 0.478 178.021 177.300 0.404 0.000 1.239 730 P CA -0.555 62.684 63.100 0.232 0.000 0.789 730 P CB 1.498 33.256 31.700 0.097 0.000 0.933 731 K N 0.294 120.880 120.400 0.310 0.000 2.167 731 K HA 0.059 4.379 4.320 0.001 0.000 0.203 731 K C 0.751 177.578 176.600 0.377 0.000 1.052 731 K CA 0.901 57.381 56.287 0.321 0.000 0.956 731 K CB 0.038 32.652 32.500 0.190 0.000 0.735 731 K HN 0.640 nan 8.250 nan 0.000 0.451 732 S N -0.341 115.554 115.700 0.325 0.000 2.546 732 S HA 0.588 5.058 4.470 0.001 0.000 0.274 732 S C -1.316 173.492 174.600 0.348 0.000 1.121 732 S CA -1.122 57.244 58.200 0.277 0.000 0.887 732 S CB 1.602 64.866 63.200 0.107 0.000 1.094 732 S HN 0.370 nan 8.310 nan 0.000 0.474 733 W N 0.640 121.917 121.300 -0.037 0.000 2.803 733 W HA 0.625 5.285 4.660 0.000 0.000 0.424 733 W C -0.609 175.887 176.519 -0.039 0.000 1.092 733 W CA -1.088 56.221 57.345 -0.060 0.000 1.184 733 W CB -0.271 29.096 29.460 -0.155 0.000 1.470 733 W HN 1.225 nan 8.180 nan 0.000 0.598 734 L N 1.251 122.536 121.223 0.103 0.000 3.843 734 L HA -0.225 4.116 4.340 0.001 0.000 0.411 734 L C 0.241 177.066 176.870 -0.076 0.000 1.205 734 L CA 0.518 55.264 54.840 -0.156 0.000 0.945 734 L CB -1.071 40.550 42.059 -0.730 0.000 1.929 734 L HN 0.575 nan 8.230 nan 0.000 0.934 735 W N 2.212 123.439 121.300 -0.121 0.000 1.839 735 W HA 0.437 5.097 4.660 0.001 0.000 0.489 735 W C -0.567 175.905 176.519 -0.078 0.000 0.789 735 W CA -0.378 56.910 57.345 -0.096 0.000 1.900 735 W CB -0.199 29.233 29.460 -0.046 0.000 1.773 735 W HN 0.167 nan 8.180 nan 0.000 0.251 736 L N 2.794 123.859 121.223 -0.262 0.000 2.309 736 L HA 0.566 4.906 4.340 0.001 0.000 0.261 736 L C 0.235 176.921 176.870 -0.307 0.000 1.021 736 L CA -0.812 53.892 54.840 -0.228 0.000 0.823 736 L CB 2.454 44.426 42.059 -0.145 0.000 1.366 736 L HN -0.233 nan 8.230 nan 0.000 0.423 737 T N 0.876 115.300 114.554 -0.217 0.000 2.824 737 T HA 0.518 4.868 4.350 0.001 0.000 0.282 737 T C -0.702 173.927 174.700 -0.119 0.000 0.993 737 T CA -0.832 61.155 62.100 -0.189 0.000 0.967 737 T CB 1.593 70.357 68.868 -0.173 0.000 0.960 737 T HN 0.254 nan 8.240 nan 0.000 0.441 738 K N 2.052 122.388 120.400 -0.106 0.000 2.340 738 K HA 0.613 4.933 4.320 0.001 0.000 0.244 738 K C -1.179 175.386 176.600 -0.058 0.000 0.973 738 K CA -0.922 55.322 56.287 -0.073 0.000 0.828 738 K CB 1.888 34.345 32.500 -0.071 0.000 1.226 738 K HN 0.481 nan 8.250 nan 0.000 0.437 739 D N 1.388 121.762 120.400 -0.043 0.000 2.375 739 D HA 0.304 4.944 4.640 0.001 0.000 0.247 739 D C -0.249 176.030 176.300 -0.036 0.000 1.061 739 D CA -0.448 53.530 54.000 -0.037 0.000 0.834 739 D CB 1.381 42.164 40.800 -0.028 0.000 1.247 739 D HN 0.189 nan 8.370 nan 0.000 0.489 740 L N 2.584 123.782 121.223 -0.040 0.000 2.387 740 L HA 0.138 4.478 4.340 0.001 0.000 0.267 740 L C 1.515 178.364 176.870 -0.036 0.000 1.197 740 L CA -0.042 54.775 54.840 -0.039 0.000 1.070 740 L CB -0.220 41.812 42.059 -0.045 0.000 1.349 740 L HN 0.486 nan 8.230 nan 0.000 0.422 741 T N -3.027 111.509 114.554 -0.029 0.000 3.044 741 T HA 0.080 4.430 4.350 0.001 0.000 0.250 741 T C 0.723 175.409 174.700 -0.023 0.000 1.081 741 T CA -0.345 61.740 62.100 -0.026 0.000 1.040 741 T CB 0.149 69.004 68.868 -0.021 0.000 0.962 741 T HN 0.305 nan 8.240 nan 0.000 0.506 742 E N 2.202 122.388 120.200 -0.023 0.000 2.422 742 E HA 0.325 4.675 4.350 0.001 0.000 0.260 742 E C 0.033 176.621 176.600 -0.021 0.000 1.108 742 E CA -0.161 56.227 56.400 -0.020 0.000 0.943 742 E CB 0.314 30.003 29.700 -0.019 0.000 0.961 742 E HN 0.434 nan 8.360 nan 0.000 0.443 743 E N 2.201 122.390 120.200 -0.018 0.000 2.415 743 E HA 0.057 4.408 4.350 0.001 0.000 0.263 743 E C -2.233 174.355 176.600 -0.019 0.000 0.995 743 E CA -1.211 55.178 56.400 -0.018 0.000 0.915 743 E CB 0.255 29.947 29.700 -0.014 0.000 0.951 743 E HN 0.141 nan 8.360 nan 0.000 0.449 744 P HA 0.079 nan 4.420 nan 0.000 0.271 744 P C -0.811 176.478 177.300 -0.018 0.000 1.244 744 P CA -0.345 62.742 63.100 -0.021 0.000 0.793 744 P CB 0.493 32.179 31.700 -0.023 0.000 0.984 745 N N -1.451 117.239 118.700 -0.017 0.000 2.752 745 N HA 0.154 4.894 4.740 0.001 0.000 0.316 745 N C 0.878 176.380 175.510 -0.013 0.000 1.343 745 N CA -0.431 52.610 53.050 -0.014 0.000 0.875 745 N CB -0.846 37.632 38.487 -0.014 0.000 1.120 745 N HN 0.098 nan 8.380 nan 0.000 0.562 746 S N -0.753 114.940 115.700 -0.012 0.000 2.399 746 S HA -0.118 4.352 4.470 0.001 0.000 0.231 746 S C 1.088 175.682 174.600 -0.011 0.000 1.022 746 S CA 1.193 59.387 58.200 -0.010 0.000 0.983 746 S CB -0.380 62.815 63.200 -0.009 0.000 0.803 746 S HN 0.586 nan 8.310 nan 0.000 0.480 747 Q N -0.027 119.766 119.800 -0.012 0.000 2.204 747 Q HA 0.392 4.732 4.340 0.001 0.000 0.209 747 Q C 0.804 176.794 176.000 -0.016 0.000 0.861 747 Q CA 0.137 55.932 55.803 -0.013 0.000 0.971 747 Q CB 0.692 29.423 28.738 -0.011 0.000 1.095 747 Q HN 0.466 nan 8.270 nan 0.000 0.486 748 G N 1.499 110.288 108.800 -0.018 0.000 2.225 748 G HA2 -0.204 3.756 3.960 0.001 0.000 0.264 748 G HA3 -0.204 3.756 3.960 0.001 0.000 0.264 748 G C -0.272 174.614 174.900 -0.025 0.000 1.060 748 G CA -0.206 44.881 45.100 -0.022 0.000 0.833 748 G HN 0.258 nan 8.290 nan 0.000 0.498 749 I N 0.714 121.270 120.570 -0.023 0.000 2.436 749 I HA 0.421 4.591 4.170 0.001 0.000 0.289 749 I C 0.330 176.431 176.117 -0.026 0.000 1.010 749 I CA -0.979 60.306 61.300 -0.025 0.000 1.098 749 I CB 1.757 39.744 38.000 -0.022 0.000 1.266 749 I HN 0.081 nan 8.210 nan 0.000 0.434 750 S N 3.996 119.678 115.700 -0.030 0.000 2.422 750 S HA 0.349 4.819 4.470 0.001 0.000 0.298 750 S C 0.188 174.770 174.600 -0.030 0.000 1.118 750 S CA -0.441 57.742 58.200 -0.030 0.000 1.083 750 S CB 1.191 64.371 63.200 -0.033 0.000 0.971 750 S HN 0.594 nan 8.310 nan 0.000 0.478 751 S N 2.668 118.352 115.700 -0.027 0.000 2.429 751 S HA 0.436 4.906 4.470 0.001 0.000 0.302 751 S C -0.529 174.055 174.600 -0.027 0.000 1.115 751 S CA -0.777 57.406 58.200 -0.028 0.000 1.095 751 S CB 0.332 63.517 63.200 -0.026 0.000 0.987 751 S HN 0.669 nan 8.310 nan 0.000 0.474 752 K N 3.960 124.343 120.400 -0.030 0.000 2.507 752 K HA 0.331 4.651 4.320 0.001 0.000 0.253 752 K C -0.485 176.101 176.600 -0.024 0.000 0.969 752 K CA -0.407 55.865 56.287 -0.026 0.000 0.908 752 K CB 0.970 33.454 32.500 -0.028 0.000 1.127 752 K HN 0.522 nan 8.250 nan 0.000 0.437 753 T N 4.225 118.768 114.554 -0.018 0.000 2.926 753 T HA 0.193 4.544 4.350 0.001 0.000 0.307 753 T C -0.271 174.432 174.700 0.004 0.000 1.059 753 T CA 0.136 62.228 62.100 -0.013 0.000 1.122 753 T CB 0.324 69.184 68.868 -0.012 0.000 0.972 753 T HN 0.678 nan 8.240 nan 0.000 0.545 754 M N 2.446 122.060 119.600 0.023 0.000 2.238 754 M HA 0.425 4.905 4.480 0.001 0.000 0.278 754 M C -1.393 174.987 176.300 0.133 0.000 1.040 754 M CA -0.416 54.927 55.300 0.070 0.000 0.969 754 M CB 1.564 34.202 32.600 0.064 0.000 1.694 754 M HN 0.499 nan 8.290 nan 0.000 0.472 755 S N 4.747 120.530 115.700 0.137 0.000 2.509 755 S HA 0.941 5.411 4.470 0.001 0.000 0.297 755 S C -1.071 173.697 174.600 0.281 0.000 1.118 755 S CA -0.518 57.745 58.200 0.104 0.000 1.074 755 S CB 1.215 64.437 63.200 0.037 0.000 1.038 755 S HN 0.630 nan 8.310 nan 0.000 0.498 756 F N -0.759 119.211 119.950 0.034 0.000 2.773 756 F HA 0.649 5.177 4.527 0.001 0.000 0.314 756 F C -2.082 173.777 175.800 0.099 0.000 1.160 756 F CA -1.535 56.550 58.000 0.143 0.000 0.920 756 F CB 0.733 39.825 39.000 0.153 0.000 1.323 756 F HN 0.435 nan 8.300 nan 0.000 0.457 757 Y N 2.083 122.516 120.300 0.221 0.000 2.387 757 Y HA 0.657 5.208 4.550 0.001 0.000 0.336 757 Y C 0.121 176.124 175.900 0.170 0.000 1.067 757 Y CA -1.002 57.148 58.100 0.083 0.000 1.114 757 Y CB 1.732 40.218 38.460 0.044 0.000 1.208 757 Y HN 0.472 nan 8.280 nan 0.000 0.458 758 L N 3.875 125.213 121.223 0.192 0.000 2.453 758 L HA 0.332 4.672 4.340 0.001 0.000 0.261 758 L C 0.536 177.349 176.870 -0.095 0.000 1.179 758 L CA -0.834 54.083 54.840 0.129 0.000 0.813 758 L CB 0.310 42.523 42.059 0.257 0.000 1.110 758 L HN 0.614 nan 8.230 nan 0.000 0.466 759 R N 0.707 120.978 120.500 -0.382 0.000 2.611 759 R HA 0.111 4.451 4.340 0.001 0.000 0.243 759 R C 0.356 176.693 176.300 0.062 0.000 1.260 759 R CA -0.530 55.398 56.100 -0.287 0.000 1.095 759 R CB 0.019 29.980 30.300 -0.566 0.000 1.259 759 R HN 0.512 nan 8.270 nan 0.000 0.575 760 D N 0.049 120.492 120.400 0.071 0.000 2.333 760 D HA 0.038 4.679 4.640 0.001 0.000 0.208 760 D C -0.095 176.419 176.300 0.357 0.000 0.984 760 D CA 0.543 54.633 54.000 0.149 0.000 0.873 760 D CB 0.055 40.831 40.800 -0.039 0.000 0.935 760 D HN 0.194 nan 8.370 nan 0.000 0.521 761 S N 0.635 116.628 115.700 0.487 0.000 2.563 761 S HA 0.039 4.509 4.470 0.001 0.000 0.294 761 S C 0.691 175.266 174.600 -0.041 0.000 1.279 761 S CA 0.010 58.372 58.200 0.269 0.000 1.069 761 S CB 0.544 63.816 63.200 0.120 0.000 0.828 761 S HN 0.135 nan 8.310 nan 0.000 0.497 762 I N 4.163 124.602 120.570 -0.218 0.000 2.287 762 I HA 0.273 4.444 4.170 0.001 0.000 0.290 762 I C 0.436 176.291 176.117 -0.436 0.000 1.069 762 I CA 0.196 61.270 61.300 -0.376 0.000 1.237 762 I CB 0.130 37.757 38.000 -0.622 0.000 1.418 762 I HN 0.629 nan 8.210 nan 0.000 0.481 763 T N 2.205 116.493 114.554 -0.443 0.000 2.669 763 T HA 0.210 4.560 4.350 0.001 0.000 0.302 763 T C -0.738 173.696 174.700 -0.443 0.000 1.659 763 T CA -0.614 61.210 62.100 -0.459 0.000 0.979 763 T CB 1.701 70.222 68.868 -0.578 0.000 1.895 763 T HN 0.240 nan 8.240 nan 0.000 0.466 764 T N 1.523 115.844 114.554 -0.387 0.000 2.779 764 T HA 0.498 4.848 4.350 0.001 0.000 0.280 764 T C -0.989 173.573 174.700 -0.230 0.000 0.987 764 T CA -0.390 61.556 62.100 -0.257 0.000 0.966 764 T CB 0.367 69.149 68.868 -0.142 0.000 0.933 764 T HN 0.350 nan 8.240 nan 0.000 0.442 765 W N 2.124 123.476 121.300 0.085 0.000 2.316 765 W HA 0.552 5.213 4.660 0.000 0.000 0.321 765 W C -0.435 176.111 176.519 0.046 0.000 1.203 765 W CA -0.920 56.501 57.345 0.126 0.000 1.214 765 W CB 0.928 30.538 29.460 0.250 0.000 1.169 765 W HN 0.273 nan 8.180 nan 0.000 0.561 766 V N 4.075 124.170 119.914 0.301 0.000 2.378 766 V HA 0.247 4.368 4.120 0.001 0.000 0.288 766 V C -0.261 175.895 176.094 0.104 0.000 1.016 766 V CA -1.072 61.318 62.300 0.148 0.000 0.840 766 V CB 0.966 32.847 31.823 0.096 0.000 0.994 766 V HN 0.281 nan 8.190 nan 0.000 0.431 767 V N 6.945 126.923 119.914 0.107 0.000 2.406 767 V HA 0.404 4.524 4.120 0.001 0.000 0.272 767 V C -0.039 176.076 176.094 0.034 0.000 1.043 767 V CA -0.226 62.095 62.300 0.036 0.000 0.915 767 V CB 1.194 33.073 31.823 0.093 0.000 0.988 767 V HN 0.652 nan 8.190 nan 0.000 0.466 768 L N 5.101 126.314 121.223 -0.017 0.000 2.305 768 L HA 0.833 5.173 4.340 0.001 0.000 0.284 768 L C 0.220 177.063 176.870 -0.045 0.000 1.013 768 L CA -0.459 54.377 54.840 -0.006 0.000 0.819 768 L CB 1.573 43.640 42.059 0.012 0.000 1.227 768 L HN 0.661 nan 8.230 nan 0.000 0.417 769 A N 3.495 126.293 122.820 -0.035 0.000 2.325 769 A HA 0.878 5.199 4.320 0.001 0.000 0.333 769 A C -0.616 176.942 177.584 -0.043 0.000 1.155 769 A CA -0.538 51.463 52.037 -0.060 0.000 0.814 769 A CB 1.735 20.703 19.000 -0.054 0.000 1.206 769 A HN 0.440 nan 8.150 nan 0.000 0.482 770 V N 2.237 122.117 119.914 -0.058 0.000 2.559 770 V HA 0.423 4.543 4.120 0.001 0.000 0.289 770 V C 0.073 176.156 176.094 -0.020 0.000 1.036 770 V CA -0.242 62.039 62.300 -0.030 0.000 0.887 770 V CB 1.382 33.188 31.823 -0.030 0.000 1.022 770 V HN 1.150 nan 8.190 nan 0.000 0.442 771 S N 4.811 120.514 115.700 0.005 0.000 2.608 771 S HA 0.868 5.339 4.470 0.001 0.000 0.291 771 S C -1.008 173.657 174.600 0.109 0.000 1.146 771 S CA -0.502 57.713 58.200 0.024 0.000 1.043 771 S CB 2.020 65.212 63.200 -0.013 0.000 1.037 771 S HN 0.835 nan 8.310 nan 0.000 0.520 772 F N 2.068 121.991 119.950 -0.046 0.000 2.557 772 F HA 0.625 5.153 4.527 0.001 0.000 0.316 772 F C -0.445 175.335 175.800 -0.032 0.000 1.141 772 F CA -0.205 57.773 58.000 -0.035 0.000 0.922 772 F CB 1.763 40.742 39.000 -0.035 0.000 1.194 772 F HN 0.956 nan 8.300 nan 0.000 0.443 773 T N 2.734 116.746 114.554 -0.903 0.000 2.930 773 T HA 0.550 4.901 4.350 0.001 0.000 0.290 773 T C -2.603 171.412 174.700 -1.142 0.000 1.052 773 T CA -2.233 59.330 62.100 -0.895 0.000 1.017 773 T CB 2.050 70.686 68.868 -0.387 0.000 1.137 773 T HN 0.329 nan 8.240 nan 0.000 0.511 774 P HA 0.076 nan 4.420 nan 0.000 0.225 774 P C 1.237 178.443 177.300 -0.156 0.000 1.156 774 P CA 0.730 63.626 63.100 -0.340 0.000 0.787 774 P CB -0.003 31.603 31.700 -0.157 0.000 0.802 775 T N -5.410 109.045 114.554 -0.164 0.000 2.985 775 T HA 0.207 4.557 4.350 0.001 0.000 0.254 775 T C 1.211 175.869 174.700 -0.070 0.000 1.021 775 T CA 0.035 62.086 62.100 -0.082 0.000 0.957 775 T CB -0.047 68.781 68.868 -0.066 0.000 1.047 775 T HN -0.104 nan 8.240 nan 0.000 0.511 776 K N 1.622 121.955 120.400 -0.111 0.000 2.414 776 K HA 0.427 4.748 4.320 0.001 0.000 0.204 776 K C 1.396 177.978 176.600 -0.030 0.000 1.026 776 K CA 0.294 56.539 56.287 -0.069 0.000 1.108 776 K CB 0.474 32.925 32.500 -0.083 0.000 0.855 776 K HN 0.508 nan 8.250 nan 0.000 0.517 777 G N 2.243 111.046 108.800 0.004 0.000 2.622 777 G HA2 -0.312 3.648 3.960 0.001 0.000 0.272 777 G HA3 -0.312 3.648 3.960 0.001 0.000 0.272 777 G C -0.009 175.011 174.900 0.199 0.000 1.308 777 G CA -0.323 44.872 45.100 0.158 0.000 0.919 777 G HN 0.236 nan 8.290 nan 0.000 0.565 778 I N -0.148 120.544 120.570 0.204 0.000 2.474 778 I HA 0.443 4.613 4.170 0.001 0.000 0.287 778 I C 0.652 176.817 176.117 0.079 0.000 1.048 778 I CA -0.181 61.215 61.300 0.160 0.000 1.383 778 I CB 1.224 39.284 38.000 0.099 0.000 1.412 778 I HN 0.627 nan 8.210 nan 0.000 0.531 779 C N 6.672 126.007 119.300 0.059 0.000 2.446 779 C HA 0.589 5.049 4.460 0.001 0.000 0.329 779 C C -0.397 174.605 174.990 0.019 0.000 1.166 779 C CA -0.390 58.645 59.018 0.029 0.000 1.341 779 C CB 0.761 28.508 27.740 0.012 0.000 1.970 779 C HN 0.539 nan 8.230 nan 0.000 0.452 780 V N 6.102 126.026 119.914 0.016 0.000 2.370 780 V HA 0.656 4.776 4.120 0.001 0.000 0.279 780 V C 0.879 176.980 176.094 0.011 0.000 1.029 780 V CA -0.186 62.121 62.300 0.012 0.000 0.870 780 V CB 1.071 32.903 31.823 0.016 0.000 0.984 780 V HN 1.090 nan 8.190 nan 0.000 0.451 781 A N 4.038 126.863 122.820 0.008 0.000 2.332 781 A HA 0.489 4.809 4.320 0.001 0.000 0.258 781 A C 0.227 177.825 177.584 0.023 0.000 1.087 781 A CA -0.447 51.598 52.037 0.012 0.000 0.802 781 A CB 0.208 19.212 19.000 0.007 0.000 1.042 781 A HN 0.855 nan 8.150 nan 0.000 0.489 782 E N 1.166 121.384 120.200 0.030 0.000 2.316 782 E HA 0.289 4.640 4.350 0.001 0.000 0.275 782 E C -2.185 174.450 176.600 0.058 0.000 1.029 782 E CA -1.340 55.083 56.400 0.038 0.000 0.871 782 E CB 0.192 29.914 29.700 0.036 0.000 1.022 782 E HN 0.395 nan 8.360 nan 0.000 0.418 783 P HA -0.089 nan 4.420 nan 0.000 0.264 783 P C -1.306 176.061 177.300 0.112 0.000 1.193 783 P CA 0.244 63.388 63.100 0.072 0.000 0.763 783 P CB 0.151 31.877 31.700 0.045 0.000 0.810 784 Y N 2.571 122.884 120.300 0.022 0.000 2.341 784 Y HA 0.221 4.771 4.550 0.000 0.000 0.340 784 Y C 0.270 176.205 175.900 0.058 0.000 0.997 784 Y CA -0.380 57.741 58.100 0.035 0.000 1.149 784 Y CB 0.826 39.307 38.460 0.036 0.000 1.171 784 Y HN 0.363 nan 8.280 nan 0.000 0.494 785 E N 6.830 126.732 120.200 -0.497 0.000 2.266 785 E HA 0.410 4.760 4.350 0.001 0.000 0.277 785 E C -0.966 175.346 176.600 -0.480 0.000 1.018 785 E CA -0.599 55.603 56.400 -0.330 0.000 0.840 785 E CB 1.772 31.353 29.700 -0.198 0.000 1.082 785 E HN 0.611 nan 8.360 nan 0.000 0.395 786 I N 2.523 123.038 120.570 -0.092 0.000 2.389 786 I HA 0.344 4.514 4.170 0.001 0.000 0.288 786 I C -0.056 176.089 176.117 0.047 0.000 0.999 786 I CA -0.668 60.659 61.300 0.045 0.000 1.129 786 I CB 1.604 39.802 38.000 0.330 0.000 1.288 786 I HN 0.243 nan 8.210 nan 0.000 0.444 787 R N 5.507 126.001 120.500 -0.010 0.000 2.229 787 R HA 0.645 4.985 4.340 0.001 0.000 0.332 787 R C -1.388 174.889 176.300 -0.039 0.000 0.989 787 R CA -0.459 55.607 56.100 -0.057 0.000 0.842 787 R CB 1.379 31.631 30.300 -0.081 0.000 1.119 787 R HN 0.458 nan 8.270 nan 0.000 0.456 788 V N 6.043 125.905 119.914 -0.087 0.000 2.459 788 V HA 0.577 4.697 4.120 0.001 0.000 0.295 788 V C -0.095 175.901 176.094 -0.164 0.000 1.029 788 V CA -0.660 61.599 62.300 -0.068 0.000 0.874 788 V CB 1.630 33.439 31.823 -0.024 0.000 0.985 788 V HN 0.844 nan 8.190 nan 0.000 0.438 789 M N 4.164 123.684 119.600 -0.134 0.000 2.449 789 M HA 0.462 4.943 4.480 0.001 0.000 0.291 789 M C -1.753 174.494 176.300 -0.088 0.000 1.148 789 M CA -0.527 54.653 55.300 -0.200 0.000 0.925 789 M CB 2.449 34.939 32.600 -0.183 0.000 1.767 789 M HN 0.593 nan 8.290 nan 0.000 0.503 790 K N 1.587 121.950 120.400 -0.063 0.000 2.123 790 K HA 0.543 4.864 4.320 0.001 0.000 0.248 790 K C 0.584 177.349 176.600 0.275 0.000 0.969 790 K CA -0.829 55.542 56.287 0.139 0.000 0.882 790 K CB 1.936 34.561 32.500 0.208 0.000 1.080 790 K HN 0.522 nan 8.250 nan 0.000 0.441 791 V N 0.511 120.524 119.914 0.164 0.000 2.515 791 V HA -0.073 4.047 4.120 0.001 0.000 0.250 791 V C 0.401 176.584 176.094 0.149 0.000 1.058 791 V CA 1.058 63.394 62.300 0.060 0.000 1.064 791 V CB -0.598 31.068 31.823 -0.262 0.000 0.675 791 V HN 0.602 nan 8.190 nan 0.000 0.461 792 F N 1.956 121.930 119.950 0.041 0.000 2.573 792 F HA 0.669 5.196 4.527 0.001 0.000 0.316 792 F C -1.093 174.838 175.800 0.219 0.000 1.148 792 F CA -1.935 56.071 58.000 0.009 0.000 0.940 792 F CB 1.878 40.845 39.000 -0.055 0.000 1.214 792 F HN 0.056 nan 8.300 nan 0.000 0.448 793 F N 4.704 124.328 119.950 -0.544 0.000 2.770 793 F HA 0.711 5.238 4.527 0.000 0.000 0.313 793 F C -2.191 173.438 175.800 -0.285 0.000 1.154 793 F CA -1.743 56.048 58.000 -0.349 0.000 0.923 793 F CB 0.770 39.716 39.000 -0.090 0.000 1.301 793 F HN 0.308 nan 8.300 nan 0.000 0.449 794 I N 1.784 122.430 120.570 0.126 0.000 2.437 794 I HA 0.418 4.589 4.170 0.001 0.000 0.298 794 I C -1.123 175.159 176.117 0.276 0.000 0.984 794 I CA -0.474 60.896 61.300 0.116 0.000 1.214 794 I CB 1.530 39.578 38.000 0.080 0.000 1.365 794 I HN 0.572 nan 8.210 nan 0.000 0.469 795 D N 6.237 126.785 120.400 0.246 0.000 2.492 795 D HA 0.445 5.085 4.640 0.001 0.000 0.248 795 D C -1.629 174.738 176.300 0.112 0.000 1.101 795 D CA -0.431 53.691 54.000 0.203 0.000 0.840 795 D CB 1.743 42.733 40.800 0.316 0.000 1.209 795 D HN 0.200 nan 8.370 nan 0.000 0.524 796 L N 3.919 125.167 121.223 0.041 0.000 2.343 796 L HA 0.423 4.763 4.340 0.001 0.000 0.278 796 L C -1.162 175.711 176.870 0.005 0.000 0.996 796 L CA -0.423 54.440 54.840 0.039 0.000 0.831 796 L CB 1.526 43.614 42.059 0.048 0.000 1.232 796 L HN 0.323 nan 8.230 nan 0.000 0.413 797 Q N 5.667 125.480 119.800 0.022 0.000 2.340 797 Q HA 0.470 4.810 4.340 0.001 0.000 0.259 797 Q C -0.776 175.235 176.000 0.019 0.000 0.964 797 Q CA -0.323 55.487 55.803 0.012 0.000 0.900 797 Q CB 2.031 30.779 28.738 0.016 0.000 1.228 797 Q HN 0.551 nan 8.270 nan 0.000 0.449 798 M N 3.559 123.170 119.600 0.018 0.000 2.423 798 M HA 0.474 4.954 4.480 0.001 0.000 0.335 798 M C -1.786 174.534 176.300 0.034 0.000 1.177 798 M CA -1.975 53.339 55.300 0.022 0.000 1.038 798 M CB 0.568 33.181 32.600 0.021 0.000 1.641 798 M HN 0.319 nan 8.290 nan 0.000 0.455 799 P HA 0.094 nan 4.420 nan 0.000 0.274 799 P C 0.218 177.571 177.300 0.089 0.000 1.256 799 P CA -0.231 62.908 63.100 0.064 0.000 0.795 799 P CB 0.787 32.517 31.700 0.049 0.000 1.038 800 Y N 0.527 120.836 120.300 0.016 0.000 2.293 800 Y HA -0.082 4.468 4.550 0.001 0.000 0.291 800 Y C 0.902 176.816 175.900 0.024 0.000 1.137 800 Y CA 1.609 59.721 58.100 0.019 0.000 1.202 800 Y CB 0.148 38.617 38.460 0.015 0.000 0.990 800 Y HN 0.552 nan 8.280 nan 0.000 0.537 801 S N -1.122 114.594 115.700 0.028 0.000 2.595 801 S HA 0.600 5.070 4.470 0.001 0.000 0.270 801 S C -1.223 173.393 174.600 0.026 0.000 1.145 801 S CA -0.483 57.697 58.200 -0.033 0.000 0.825 801 S CB 1.390 64.576 63.200 -0.023 0.000 1.107 801 S HN 0.592 nan 8.310 nan 0.000 0.461 802 V N -1.054 118.870 119.914 0.018 0.000 2.962 802 V HA 0.921 5.041 4.120 0.001 0.000 0.313 802 V C -0.397 175.717 176.094 0.034 0.000 1.099 802 V CA -0.994 61.321 62.300 0.025 0.000 0.971 802 V CB 1.300 33.129 31.823 0.010 0.000 1.028 802 V HN 0.995 nan 8.190 nan 0.000 0.430 803 V N 1.989 121.922 119.914 0.032 0.000 2.649 803 V HA 0.334 4.454 4.120 0.001 0.000 0.292 803 V C 0.702 176.818 176.094 0.038 0.000 1.055 803 V CA -0.588 61.733 62.300 0.034 0.000 1.023 803 V CB 1.073 32.913 31.823 0.028 0.000 0.992 803 V HN 1.054 nan 8.190 nan 0.000 0.480 804 K N 3.444 123.870 120.400 0.042 0.000 2.485 804 K HA -0.012 4.309 4.320 0.001 0.000 0.277 804 K C 0.653 177.273 176.600 0.033 0.000 0.990 804 K CA 0.330 56.644 56.287 0.044 0.000 0.994 804 K CB 0.014 32.538 32.500 0.040 0.000 0.906 804 K HN 0.840 nan 8.250 nan 0.000 0.488 805 N N 1.292 120.012 118.700 0.033 0.000 2.948 805 N HA -0.189 4.552 4.740 0.001 0.000 0.239 805 N C -1.137 174.384 175.510 0.018 0.000 0.954 805 N CA 1.182 54.247 53.050 0.024 0.000 0.941 805 N CB -0.753 37.745 38.487 0.019 0.000 1.101 805 N HN 0.756 nan 8.380 nan 0.000 0.579 806 E N 1.020 121.230 120.200 0.017 0.000 2.182 806 E HA 0.174 4.524 4.350 0.001 0.000 0.258 806 E C -0.472 176.128 176.600 0.000 0.000 0.879 806 E CA -0.328 56.078 56.400 0.009 0.000 0.754 806 E CB 0.940 30.647 29.700 0.011 0.000 1.162 806 E HN 0.154 nan 8.360 nan 0.000 0.419 807 Q N 3.304 123.101 119.800 -0.005 0.000 2.274 807 Q HA 0.164 4.504 4.340 0.001 0.000 0.280 807 Q C -0.578 175.409 176.000 -0.021 0.000 1.047 807 Q CA -0.087 55.707 55.803 -0.015 0.000 0.907 807 Q CB 0.663 29.392 28.738 -0.014 0.000 1.171 807 Q HN 0.409 nan 8.270 nan 0.000 0.381 808 V N 0.784 120.677 119.914 -0.035 0.000 3.040 808 V HA 0.615 4.735 4.120 0.001 0.000 0.312 808 V C -1.046 175.026 176.094 -0.038 0.000 1.115 808 V CA -1.016 61.264 62.300 -0.034 0.000 0.998 808 V CB 1.960 33.761 31.823 -0.037 0.000 1.042 808 V HN 0.892 nan 8.190 nan 0.000 0.433 809 E N 2.374 122.558 120.200 -0.027 0.000 2.166 809 E HA 0.505 4.855 4.350 0.001 0.000 0.275 809 E C -1.460 175.136 176.600 -0.007 0.000 0.941 809 E CA -0.865 55.523 56.400 -0.019 0.000 0.784 809 E CB 1.642 31.327 29.700 -0.025 0.000 1.115 809 E HN 0.700 nan 8.360 nan 0.000 0.399 810 I N 4.457 125.040 120.570 0.023 0.000 2.362 810 I HA 0.320 4.490 4.170 0.001 0.000 0.289 810 I C 0.092 176.256 176.117 0.078 0.000 0.994 810 I CA -0.502 60.828 61.300 0.051 0.000 1.158 810 I CB 1.284 39.327 38.000 0.072 0.000 1.315 810 I HN 0.518 nan 8.210 nan 0.000 0.451 811 R N 4.494 125.020 120.500 0.043 0.000 2.239 811 R HA 0.664 5.004 4.340 0.001 0.000 0.332 811 R C -0.260 176.071 176.300 0.051 0.000 0.988 811 R CA -0.291 55.819 56.100 0.017 0.000 0.859 811 R CB 1.200 31.490 30.300 -0.017 0.000 1.148 811 R HN 0.818 nan 8.270 nan 0.000 0.482 812 A N 4.716 127.589 122.820 0.088 0.000 2.257 812 A HA 0.599 4.919 4.320 0.001 0.000 0.289 812 A C -0.471 177.128 177.584 0.024 0.000 1.095 812 A CA -0.529 51.575 52.037 0.111 0.000 0.836 812 A CB 0.740 19.887 19.000 0.246 0.000 1.111 812 A HN 0.608 nan 8.150 nan 0.000 0.497 813 I N 1.163 121.743 120.570 0.017 0.000 2.500 813 I HA 0.214 4.384 4.170 0.001 0.000 0.286 813 I C -1.318 174.692 176.117 -0.178 0.000 1.063 813 I CA -0.416 60.812 61.300 -0.118 0.000 1.062 813 I CB 1.256 39.163 38.000 -0.156 0.000 1.223 813 I HN 0.348 nan 8.210 nan 0.000 0.435 814 L N 6.326 127.415 121.223 -0.224 0.000 2.315 814 L HA 0.251 4.591 4.340 0.001 0.000 0.283 814 L C 0.395 176.967 176.870 -0.497 0.000 1.089 814 L CA 0.146 54.818 54.840 -0.281 0.000 0.833 814 L CB -0.225 41.797 42.059 -0.062 0.000 1.170 814 L HN 0.327 nan 8.230 nan 0.000 0.442 815 H N 2.913 121.606 119.070 -0.628 0.000 2.641 815 H HA 0.193 4.750 4.556 0.001 0.000 0.295 815 H C -0.376 174.560 175.328 -0.653 0.000 1.070 815 H CA -0.515 55.080 56.048 -0.755 0.000 1.257 815 H CB 1.048 30.141 29.762 -1.114 0.000 1.393 815 H HN 0.412 nan 8.280 nan 0.000 0.464 816 N N 3.333 121.807 118.700 -0.377 0.000 2.420 816 N HA -0.002 4.738 4.740 0.001 0.000 0.249 816 N C -0.723 174.571 175.510 -0.362 0.000 1.033 816 N CA -0.173 52.768 53.050 -0.181 0.000 0.944 816 N CB 0.247 38.711 38.487 -0.039 0.000 1.113 816 N HN 0.412 nan 8.380 nan 0.000 0.502 817 Y N 2.105 122.362 120.300 -0.071 0.000 2.681 817 Y HA 0.297 4.847 4.550 0.001 0.000 0.267 817 Y C 0.043 175.881 175.900 -0.104 0.000 1.166 817 Y CA -0.388 57.677 58.100 -0.059 0.000 1.209 817 Y CB 0.562 39.011 38.460 -0.019 0.000 1.161 817 Y HN 0.230 nan 8.280 nan 0.000 0.534 818 V N 0.903 120.772 119.914 -0.076 0.000 2.509 818 V HA 0.082 4.202 4.120 0.001 0.000 0.284 818 V C 0.803 176.882 176.094 -0.026 0.000 1.047 818 V CA -0.755 61.460 62.300 -0.141 0.000 0.952 818 V CB 1.367 32.975 31.823 -0.358 0.000 0.988 818 V HN 0.253 nan 8.190 nan 0.000 0.469 819 N N 4.002 122.712 118.700 0.017 0.000 2.683 819 N HA 0.033 4.773 4.740 0.001 0.000 0.256 819 N C 0.065 175.605 175.510 0.050 0.000 1.270 819 N CA 0.006 53.078 53.050 0.037 0.000 0.954 819 N CB -0.198 38.316 38.487 0.046 0.000 1.289 819 N HN 0.955 nan 8.380 nan 0.000 0.508 820 E N -1.714 118.519 120.200 0.055 0.000 2.430 820 E HA 0.294 4.645 4.350 0.001 0.000 0.279 820 E C -1.504 175.140 176.600 0.074 0.000 1.003 820 E CA -0.947 55.497 56.400 0.072 0.000 0.801 820 E CB 0.652 30.416 29.700 0.106 0.000 1.313 820 E HN -0.099 nan 8.360 nan 0.000 0.459 821 D N 1.818 122.262 120.400 0.072 0.000 2.389 821 D HA 0.325 4.965 4.640 0.001 0.000 0.247 821 D C 0.203 176.569 176.300 0.110 0.000 1.128 821 D CA 0.204 54.253 54.000 0.082 0.000 0.884 821 D CB 0.824 41.667 40.800 0.071 0.000 1.194 821 D HN 0.447 nan 8.370 nan 0.000 0.441 822 I N -1.484 119.163 120.570 0.129 0.000 2.892 822 I HA 0.501 4.671 4.170 0.001 0.000 0.306 822 I C -1.362 174.873 176.117 0.196 0.000 1.078 822 I CA -1.274 60.115 61.300 0.149 0.000 1.032 822 I CB 2.183 40.261 38.000 0.130 0.000 1.229 822 I HN 0.072 nan 8.210 nan 0.000 0.435 823 Y N 4.902 125.220 120.300 0.030 0.000 2.334 823 Y HA 0.656 5.207 4.550 0.001 0.000 0.336 823 Y C -0.557 175.391 175.900 0.081 0.000 0.960 823 Y CA -0.827 57.297 58.100 0.040 0.000 1.164 823 Y CB 1.400 39.871 38.460 0.018 0.000 1.155 823 Y HN 0.552 nan 8.280 nan 0.000 0.478 824 V N 4.570 124.252 119.914 -0.385 0.000 2.881 824 V HA 0.725 4.846 4.120 0.001 0.000 0.316 824 V C -1.012 174.716 176.094 -0.610 0.000 1.070 824 V CA -1.159 60.953 62.300 -0.314 0.000 0.976 824 V CB 1.950 33.606 31.823 -0.279 0.000 1.038 824 V HN 0.824 nan 8.190 nan 0.000 0.446 825 R N 1.800 121.968 120.500 -0.553 0.000 2.534 825 R HA 0.808 5.148 4.340 0.001 0.000 0.301 825 R C -2.111 173.939 176.300 -0.417 0.000 0.961 825 R CA -0.535 55.119 56.100 -0.743 0.000 0.871 825 R CB 2.207 31.699 30.300 -1.345 0.000 1.170 825 R HN 0.738 nan 8.270 nan 0.000 0.446 826 V N 3.882 123.606 119.914 -0.317 0.000 2.443 826 V HA 0.354 4.474 4.120 0.001 0.000 0.293 826 V C -0.619 175.445 176.094 -0.050 0.000 1.021 826 V CA -0.790 61.457 62.300 -0.088 0.000 0.848 826 V CB 1.612 33.475 31.823 0.068 0.000 0.998 826 V HN 0.845 nan 8.190 nan 0.000 0.424 827 E N 3.188 123.369 120.200 -0.031 0.000 2.202 827 E HA 0.605 4.955 4.350 0.001 0.000 0.272 827 E C -1.183 175.400 176.600 -0.027 0.000 0.951 827 E CA -0.993 55.389 56.400 -0.028 0.000 0.813 827 E CB 2.827 32.501 29.700 -0.043 0.000 1.151 827 E HN 0.466 nan 8.360 nan 0.000 0.398 828 L N 3.230 124.446 121.223 -0.013 0.000 2.282 828 L HA 0.320 4.661 4.340 0.001 0.000 0.288 828 L C -1.338 175.527 176.870 -0.009 0.000 1.033 828 L CA -0.483 54.257 54.840 -0.168 0.000 0.807 828 L CB 0.696 42.632 42.059 -0.205 0.000 1.209 828 L HN 0.417 nan 8.230 nan 0.000 0.423 829 L N 4.895 126.105 121.223 -0.022 0.000 2.395 829 L HA 0.251 4.592 4.340 0.001 0.000 0.269 829 L C -0.620 176.315 176.870 0.108 0.000 1.133 829 L CA 0.205 55.078 54.840 0.056 0.000 0.812 829 L CB 0.461 42.544 42.059 0.038 0.000 1.125 829 L HN 0.578 nan 8.230 nan 0.000 0.452 830 Y N 3.517 123.836 120.300 0.032 0.000 2.377 830 Y HA 0.304 4.854 4.550 0.001 0.000 0.330 830 Y C -0.110 175.805 175.900 0.024 0.000 1.108 830 Y CA -0.083 58.040 58.100 0.039 0.000 1.308 830 Y CB 0.355 38.832 38.460 0.027 0.000 1.216 830 Y HN 0.584 nan 8.280 nan 0.000 0.518 831 N N 7.721 125.970 118.700 -0.752 0.000 2.430 831 N HA 0.315 5.055 4.740 0.001 0.000 0.290 831 N C -2.505 172.418 175.510 -0.978 0.000 1.063 831 N CA -2.219 50.360 53.050 -0.784 0.000 0.883 831 N CB 2.400 40.626 38.487 -0.434 0.000 1.465 831 N HN 0.333 nan 8.380 nan 0.000 0.493 832 P HA -0.035 nan 4.420 nan 0.000 0.221 832 P C 0.769 177.820 177.300 -0.414 0.000 1.145 832 P CA 0.881 63.696 63.100 -0.476 0.000 0.795 832 P CB 0.327 31.884 31.700 -0.237 0.000 0.775 833 A N -2.085 120.341 122.820 -0.656 0.000 2.119 833 A HA 0.002 4.323 4.320 0.001 0.000 0.217 833 A C 0.517 177.732 177.584 -0.615 0.000 1.153 833 A CA 0.939 52.485 52.037 -0.818 0.000 0.692 833 A CB -0.779 17.380 19.000 -1.402 0.000 0.799 833 A HN 0.054 nan 8.150 nan 0.000 0.458 834 F N -2.236 117.576 119.950 -0.231 0.000 2.522 834 F HA 0.495 5.022 4.527 0.001 0.000 0.324 834 F C 0.281 176.029 175.800 -0.088 0.000 1.077 834 F CA -2.190 55.724 58.000 -0.143 0.000 0.944 834 F CB 0.630 39.557 39.000 -0.123 0.000 1.175 834 F HN -0.079 nan 8.300 nan 0.000 0.468 835 C N 2.945 122.343 119.300 0.164 0.000 2.347 835 C HA 0.797 5.257 4.460 0.001 0.000 0.353 835 C C 0.193 175.237 174.990 0.091 0.000 1.273 835 C CA 0.189 59.271 59.018 0.107 0.000 1.861 835 C CB -1.270 26.509 27.740 0.064 0.000 2.420 835 C HN 0.960 nan 8.230 nan 0.000 0.542 836 S N 3.807 119.560 115.700 0.088 0.000 2.873 836 S HA 0.654 5.124 4.470 0.001 0.000 0.303 836 S C 0.441 175.048 174.600 0.012 0.000 1.222 836 S CA 0.123 58.345 58.200 0.036 0.000 0.923 836 S CB 0.829 64.058 63.200 0.049 0.000 1.286 836 S HN 1.330 nan 8.310 nan 0.000 0.571 837 A N 0.664 123.440 122.820 -0.072 0.000 2.119 837 A HA 0.438 4.759 4.320 0.001 0.000 0.216 837 A C 1.030 178.646 177.584 0.052 0.000 1.152 837 A CA 0.563 52.511 52.037 -0.149 0.000 0.708 837 A CB -0.845 17.744 19.000 -0.685 0.000 0.805 837 A HN 0.660 nan 8.150 nan 0.000 0.460 838 S N -0.159 115.629 115.700 0.146 0.000 2.610 838 S HA 0.540 5.010 4.470 0.001 0.000 0.273 838 S C 0.281 175.025 174.600 0.239 0.000 1.274 838 S CA 0.120 58.454 58.200 0.223 0.000 1.023 838 S CB 1.223 64.582 63.200 0.266 0.000 0.962 838 S HN 0.690 nan 8.310 nan 0.000 0.523 839 T N -1.132 113.477 114.554 0.091 0.000 2.883 839 T HA 0.458 4.808 4.350 0.001 0.000 0.296 839 T C 0.596 174.917 174.700 -0.632 0.000 1.117 839 T CA -0.948 61.027 62.100 -0.208 0.000 1.006 839 T CB 1.302 70.091 68.868 -0.131 0.000 1.191 839 T HN 0.408 nan 8.240 nan 0.000 0.508 840 K N 0.166 119.856 120.400 -1.184 0.000 2.286 840 K HA -0.038 4.282 4.320 0.001 0.000 0.203 840 K C 1.805 178.195 176.600 -0.351 0.000 1.045 840 K CA 1.983 57.701 56.287 -0.947 0.000 0.935 840 K CB -0.765 31.348 32.500 -0.645 0.000 0.737 840 K HN 0.774 nan 8.250 nan 0.000 0.460 841 G N -1.062 107.592 108.800 -0.243 0.000 2.784 841 G HA2 -0.036 3.924 3.960 0.001 0.000 0.208 841 G HA3 -0.036 3.924 3.960 0.001 0.000 0.208 841 G C -0.191 174.671 174.900 -0.063 0.000 1.120 841 G CA -0.101 44.930 45.100 -0.116 0.000 0.774 841 G HN 0.266 nan 8.290 nan 0.000 0.528 842 Q N 0.671 120.438 119.800 -0.055 0.000 2.295 842 Q HA 0.469 4.809 4.340 0.001 0.000 0.259 842 Q C -0.347 175.680 176.000 0.045 0.000 0.966 842 Q CA -0.576 55.228 55.803 0.002 0.000 0.763 842 Q CB 1.073 29.820 28.738 0.015 0.000 1.283 842 Q HN 0.146 nan 8.270 nan 0.000 0.445 843 R N 1.900 122.435 120.500 0.057 0.000 2.694 843 R HA 0.103 4.443 4.340 0.001 0.000 0.268 843 R C -0.697 175.687 176.300 0.141 0.000 1.061 843 R CA -0.259 55.901 56.100 0.101 0.000 1.133 843 R CB 0.474 30.810 30.300 0.060 0.000 1.020 843 R HN 0.653 nan 8.270 nan 0.000 0.475 844 Y N 3.479 123.819 120.300 0.066 0.000 2.504 844 Y HA 0.158 4.708 4.550 0.001 0.000 0.351 844 Y C -0.316 175.642 175.900 0.096 0.000 0.988 844 Y CA -0.442 57.710 58.100 0.088 0.000 1.239 844 Y CB 0.220 38.757 38.460 0.128 0.000 1.128 844 Y HN 0.391 nan 8.280 nan 0.000 0.525 845 R N 5.915 126.217 120.500 -0.330 0.000 2.445 845 R HA 0.444 4.785 4.340 0.001 0.000 0.308 845 R C -1.269 174.785 176.300 -0.409 0.000 0.961 845 R CA -0.553 55.349 56.100 -0.331 0.000 0.862 845 R CB 1.038 31.230 30.300 -0.181 0.000 1.144 845 R HN 0.819 nan 8.270 nan 0.000 0.447 846 Q N 2.844 122.444 119.800 -0.334 0.000 2.345 846 Q HA 0.333 4.674 4.340 0.001 0.000 0.268 846 Q C -1.080 174.787 176.000 -0.221 0.000 1.054 846 Q CA -0.981 54.713 55.803 -0.181 0.000 0.835 846 Q CB 3.056 31.785 28.738 -0.014 0.000 1.339 846 Q HN 0.547 nan 8.270 nan 0.000 0.447 847 Q N 1.998 121.713 119.800 -0.143 0.000 2.323 847 Q HA 0.653 4.993 4.340 0.001 0.000 0.271 847 Q C -1.261 174.626 176.000 -0.189 0.000 1.048 847 Q CA -0.574 55.011 55.803 -0.365 0.000 0.792 847 Q CB 1.943 30.559 28.738 -0.205 0.000 1.280 847 Q HN 0.600 nan 8.270 nan 0.000 0.441 848 F N -1.147 118.566 119.950 -0.394 0.000 2.741 848 F HA 0.723 5.250 4.527 0.001 0.000 0.311 848 F C -3.232 172.517 175.800 -0.084 0.000 1.149 848 F CA -2.783 55.147 58.000 -0.117 0.000 0.930 848 F CB 0.414 39.388 39.000 -0.043 0.000 1.312 848 F HN 0.204 nan 8.300 nan 0.000 0.450 849 P HA 0.621 nan 4.420 nan 0.000 0.282 849 P C -1.028 176.477 177.300 0.341 0.000 1.259 849 P CA -0.390 62.944 63.100 0.390 0.000 0.826 849 P CB 1.679 33.578 31.700 0.332 0.000 1.064 850 I N 1.000 121.709 120.570 0.231 0.000 2.512 850 I HA 0.254 4.424 4.170 0.001 0.000 0.287 850 I C 0.341 176.515 176.117 0.094 0.000 1.069 850 I CA -1.158 60.239 61.300 0.163 0.000 1.056 850 I CB 1.797 39.900 38.000 0.171 0.000 1.229 850 I HN 0.113 nan 8.210 nan 0.000 0.429 851 K N 3.269 123.701 120.400 0.054 0.000 2.285 851 K HA 0.207 4.528 4.320 0.001 0.000 0.255 851 K C 0.146 176.754 176.600 0.014 0.000 1.000 851 K CA -0.111 56.194 56.287 0.031 0.000 0.887 851 K CB 0.605 33.111 32.500 0.010 0.000 0.997 851 K HN 0.714 nan 8.250 nan 0.000 0.510 852 A N 2.510 125.338 122.820 0.014 0.000 2.475 852 A HA 0.296 4.617 4.320 0.001 0.000 0.293 852 A C 0.304 177.876 177.584 -0.021 0.000 1.252 852 A CA -0.074 51.967 52.037 0.007 0.000 0.920 852 A CB -0.561 18.452 19.000 0.021 0.000 1.125 852 A HN 0.605 nan 8.150 nan 0.000 0.528 853 L N 1.241 122.427 121.223 -0.062 0.000 3.294 853 L HA -0.151 4.189 4.340 0.001 0.000 0.437 853 L C 1.001 177.759 176.870 -0.187 0.000 0.749 853 L CA 1.281 56.052 54.840 -0.116 0.000 2.510 853 L CB -2.315 39.725 42.059 -0.030 0.000 1.159 853 L HN 0.567 nan 8.230 nan 0.000 0.602 854 S N -0.149 115.465 115.700 -0.142 0.000 2.576 854 S HA 0.438 4.908 4.470 0.001 0.000 0.272 854 S C 0.870 175.313 174.600 -0.262 0.000 1.352 854 S CA 0.331 58.436 58.200 -0.159 0.000 1.021 854 S CB 0.967 64.108 63.200 -0.097 0.000 0.887 854 S HN 0.336 nan 8.310 nan 0.000 0.542 855 S N 0.945 116.481 115.700 -0.273 0.000 2.713 855 S HA 0.697 5.168 4.470 0.001 0.000 0.277 855 S C 0.046 174.486 174.600 -0.266 0.000 1.168 855 S CA -0.835 57.129 58.200 -0.394 0.000 0.994 855 S CB 0.845 63.758 63.200 -0.479 0.000 1.054 855 S HN 0.684 nan 8.310 nan 0.000 0.555 856 R N -0.353 119.978 120.500 -0.281 0.000 2.563 856 R HA 0.549 4.889 4.340 0.001 0.000 0.262 856 R C -1.617 174.554 176.300 -0.215 0.000 1.128 856 R CA -0.430 55.543 56.100 -0.213 0.000 0.969 856 R CB 0.845 31.049 30.300 -0.160 0.000 1.251 856 R HN 0.752 nan 8.270 nan 0.000 0.442 857 A N 2.970 125.664 122.820 -0.210 0.000 2.354 857 A HA 0.573 4.894 4.320 0.001 0.000 0.269 857 A C -0.703 176.752 177.584 -0.216 0.000 1.109 857 A CA -0.460 51.468 52.037 -0.181 0.000 0.800 857 A CB 1.123 20.031 19.000 -0.153 0.000 1.045 857 A HN 0.407 nan 8.150 nan 0.000 0.489 858 V N 4.636 124.438 119.914 -0.186 0.000 2.398 858 V HA 0.319 4.440 4.120 0.001 0.000 0.282 858 V C -2.608 173.225 176.094 -0.436 0.000 1.014 858 V CA -1.408 60.714 62.300 -0.297 0.000 0.838 858 V CB 1.304 33.018 31.823 -0.182 0.000 1.018 858 V HN 0.781 nan 8.190 nan 0.000 0.432 859 P HA 0.477 nan 4.420 nan 0.000 0.279 859 P C -1.058 175.903 177.300 -0.564 0.000 1.239 859 P CA -0.130 62.770 63.100 -0.333 0.000 0.789 859 P CB 0.440 32.023 31.700 -0.195 0.000 0.933 860 F N 0.880 120.836 119.950 0.010 0.000 2.507 860 F HA 0.295 4.822 4.527 0.001 0.000 0.328 860 F C -0.181 175.582 175.800 -0.061 0.000 1.136 860 F CA -0.899 57.102 58.000 0.000 0.000 0.930 860 F CB 1.437 40.449 39.000 0.020 0.000 1.166 860 F HN -0.060 nan 8.300 nan 0.000 0.436 861 V N 5.618 125.574 119.914 0.070 0.000 2.465 861 V HA 0.565 4.685 4.120 0.001 0.000 0.279 861 V C 0.152 176.229 176.094 -0.028 0.000 1.045 861 V CA -0.542 61.754 62.300 -0.007 0.000 0.938 861 V CB 1.183 32.981 31.823 -0.041 0.000 0.986 861 V HN 0.665 nan 8.190 nan 0.000 0.467 862 I N 2.419 122.947 120.570 -0.071 0.000 2.994 862 I HA 0.799 4.970 4.170 0.001 0.000 0.306 862 I C -1.371 174.690 176.117 -0.094 0.000 1.195 862 I CA -1.012 60.218 61.300 -0.118 0.000 1.001 862 I CB 2.701 40.514 38.000 -0.312 0.000 1.244 862 I HN 0.231 nan 8.210 nan 0.000 0.437 863 V N 3.302 123.194 119.914 -0.036 0.000 2.357 863 V HA 0.402 4.522 4.120 0.001 0.000 0.281 863 V C -2.448 173.703 176.094 0.095 0.000 1.015 863 V CA -1.563 60.744 62.300 0.012 0.000 0.827 863 V CB 1.117 32.954 31.823 0.023 0.000 1.018 863 V HN 0.628 nan 8.190 nan 0.000 0.432 864 P HA 0.200 nan 4.420 nan 0.000 0.263 864 P C 0.506 177.873 177.300 0.111 0.000 1.195 864 P CA 0.370 63.611 63.100 0.234 0.000 0.762 864 P CB 0.731 32.535 31.700 0.172 0.000 0.799 865 L N 1.665 122.918 121.223 0.051 0.000 2.642 865 L HA 0.241 4.581 4.340 0.001 0.000 0.233 865 L C 0.874 177.715 176.870 -0.049 0.000 1.077 865 L CA 0.500 55.333 54.840 -0.012 0.000 0.879 865 L CB 0.114 42.152 42.059 -0.035 0.000 1.151 865 L HN 0.351 nan 8.230 nan 0.000 0.495 866 E N 0.710 120.845 120.200 -0.108 0.000 2.256 866 E HA 0.258 4.608 4.350 0.001 0.000 0.267 866 E C -0.905 175.738 176.600 0.073 0.000 0.892 866 E CA -0.559 55.800 56.400 -0.068 0.000 0.775 866 E CB 2.267 31.852 29.700 -0.191 0.000 1.207 866 E HN 0.019 nan 8.360 nan 0.000 0.420 867 Q N 1.270 121.137 119.800 0.111 0.000 2.368 867 Q HA 0.442 4.782 4.340 0.001 0.000 0.237 867 Q C 0.181 176.290 176.000 0.181 0.000 0.987 867 Q CA 0.413 56.292 55.803 0.126 0.000 0.896 867 Q CB 0.803 29.580 28.738 0.065 0.000 1.241 867 Q HN 0.715 nan 8.270 nan 0.000 0.485 868 G N 0.869 109.711 108.800 0.071 0.000 2.396 868 G HA2 -0.088 3.872 3.960 0.001 0.000 0.254 868 G HA3 -0.088 3.872 3.960 0.001 0.000 0.254 868 G C -1.344 173.427 174.900 -0.214 0.000 1.248 868 G CA -0.530 44.514 45.100 -0.094 0.000 1.033 868 G HN 0.636 nan 8.290 nan 0.000 0.502 869 L N 1.645 122.623 121.223 -0.407 0.000 2.282 869 L HA 0.589 4.929 4.340 0.001 0.000 0.288 869 L C -0.240 176.279 176.870 -0.586 0.000 1.033 869 L CA -0.800 53.842 54.840 -0.330 0.000 0.807 869 L CB 1.371 43.311 42.059 -0.198 0.000 1.209 869 L HN 0.575 nan 8.230 nan 0.000 0.423 870 H N 1.391 120.472 119.070 0.017 0.000 2.771 870 H HA 0.283 4.839 4.556 0.001 0.000 0.361 870 H C -1.215 174.167 175.328 0.089 0.000 1.108 870 H CA -0.893 55.142 56.048 -0.022 0.000 1.201 870 H CB 2.550 32.205 29.762 -0.178 0.000 1.681 870 H HN 0.475 nan 8.280 nan 0.000 0.534 871 D N 2.080 122.563 120.400 0.138 0.000 2.348 871 D HA 0.168 4.808 4.640 0.001 0.000 0.253 871 D C -0.010 176.435 176.300 0.242 0.000 1.161 871 D CA -0.147 53.935 54.000 0.137 0.000 0.876 871 D CB 1.430 42.264 40.800 0.057 0.000 1.160 871 D HN 0.097 nan 8.370 nan 0.000 0.459 872 V N 2.829 122.874 119.914 0.219 0.000 2.370 872 V HA 0.278 4.398 4.120 0.001 0.000 0.283 872 V C 0.248 176.386 176.094 0.074 0.000 1.023 872 V CA -0.620 61.777 62.300 0.163 0.000 0.857 872 V CB 1.313 33.168 31.823 0.054 0.000 0.985 872 V HN 0.436 nan 8.190 nan 0.000 0.443 873 E N 4.948 125.169 120.200 0.034 0.000 2.191 873 E HA 0.651 5.001 4.350 0.001 0.000 0.263 873 E C -1.476 175.097 176.600 -0.044 0.000 0.881 873 E CA -0.578 55.832 56.400 0.017 0.000 0.757 873 E CB 1.610 31.328 29.700 0.031 0.000 1.147 873 E HN 0.662 nan 8.360 nan 0.000 0.414 874 I N 3.859 124.410 120.570 -0.030 0.000 2.509 874 I HA 0.418 4.589 4.170 0.001 0.000 0.293 874 I C -0.382 175.749 176.117 0.025 0.000 1.020 874 I CA -0.809 60.455 61.300 -0.060 0.000 1.088 874 I CB 1.898 39.864 38.000 -0.055 0.000 1.267 874 I HN 0.310 nan 8.210 nan 0.000 0.430 875 K N 4.434 124.851 120.400 0.028 0.000 2.371 875 K HA 0.877 5.197 4.320 0.001 0.000 0.251 875 K C -1.260 175.387 176.600 0.078 0.000 0.934 875 K CA -0.715 55.611 56.287 0.065 0.000 0.798 875 K CB 2.798 35.327 32.500 0.048 0.000 1.204 875 K HN 0.690 nan 8.250 nan 0.000 0.427 876 A N 0.985 123.893 122.820 0.147 0.000 2.498 876 A HA 0.762 5.083 4.320 0.001 0.000 0.298 876 A C -1.281 176.481 177.584 0.297 0.000 1.075 876 A CA -0.656 51.505 52.037 0.207 0.000 0.714 876 A CB 2.047 21.230 19.000 0.304 0.000 1.299 876 A HN 0.490 nan 8.150 nan 0.000 0.407 877 S N 0.250 116.051 115.700 0.169 0.000 2.536 877 S HA 0.616 5.087 4.470 0.001 0.000 0.271 877 S C -1.265 173.350 174.600 0.026 0.000 1.134 877 S CA -0.398 57.868 58.200 0.111 0.000 0.897 877 S CB 1.440 64.722 63.200 0.136 0.000 1.094 877 S HN 1.108 nan 8.310 nan 0.000 0.473 878 V N 4.443 124.283 119.914 -0.124 0.000 2.509 878 V HA 0.433 4.553 4.120 0.001 0.000 0.284 878 V C 0.658 176.756 176.094 0.007 0.000 1.047 878 V CA -0.567 61.677 62.300 -0.093 0.000 0.952 878 V CB 1.467 33.184 31.823 -0.177 0.000 0.988 878 V HN 0.939 nan 8.190 nan 0.000 0.469 879 Q N 2.461 122.216 119.800 -0.074 0.000 2.392 879 Q HA 0.079 4.419 4.340 0.001 0.000 0.262 879 Q C 0.446 176.280 176.000 -0.275 0.000 1.003 879 Q CA 0.133 55.655 55.803 -0.468 0.000 0.888 879 Q CB 0.235 28.633 28.738 -0.567 0.000 1.260 879 Q HN 0.791 nan 8.270 nan 0.000 0.435 880 E N -0.774 119.246 120.200 -0.300 0.000 2.365 880 E HA -0.313 4.037 4.350 0.001 0.000 0.237 880 E C -1.332 175.122 176.600 -0.244 0.000 1.238 880 E CA 0.428 56.694 56.400 -0.223 0.000 0.718 880 E CB -0.990 28.599 29.700 -0.185 0.000 1.218 880 E HN 0.563 nan 8.360 nan 0.000 0.387 881 A N -0.534 122.117 122.820 -0.282 0.000 2.581 881 A HA 0.613 4.933 4.320 0.001 0.000 0.290 881 A C -0.246 177.093 177.584 -0.408 0.000 1.119 881 A CA -0.657 51.103 52.037 -0.461 0.000 0.670 881 A CB 0.953 19.516 19.000 -0.728 0.000 1.280 881 A HN 0.099 nan 8.150 nan 0.000 0.425 882 L N 0.765 121.638 121.223 -0.584 0.000 2.783 882 L HA 0.173 4.513 4.340 0.001 0.000 0.236 882 L C -0.774 176.001 176.870 -0.159 0.000 1.225 882 L CA -0.071 54.580 54.840 -0.315 0.000 1.026 882 L CB -0.120 41.795 42.059 -0.240 0.000 1.314 882 L HN 0.526 nan 8.230 nan 0.000 0.489 883 W N 1.186 122.463 121.300 -0.038 0.000 2.314 883 W HA 0.444 5.105 4.660 0.000 0.000 0.310 883 W C 0.410 176.909 176.519 -0.032 0.000 1.075 883 W CA -0.907 56.418 57.345 -0.034 0.000 1.253 883 W CB 1.091 30.465 29.460 -0.143 0.000 1.238 883 W HN 0.038 nan 8.180 nan 0.000 0.440 884 S N 1.686 117.620 115.700 0.390 0.000 2.569 884 S HA 0.707 5.177 4.470 0.001 0.000 0.280 884 S C -1.612 173.261 174.600 0.455 0.000 1.111 884 S CA -0.728 57.699 58.200 0.378 0.000 0.887 884 S CB 3.226 66.563 63.200 0.229 0.000 1.095 884 S HN 0.292 nan 8.310 nan 0.000 0.476 885 D N -0.732 119.921 120.400 0.422 0.000 2.837 885 D HA 0.647 5.288 4.640 0.001 0.000 0.220 885 D C -0.592 175.830 176.300 0.203 0.000 1.236 885 D CA -0.066 54.105 54.000 0.285 0.000 0.838 885 D CB 1.881 42.827 40.800 0.244 0.000 1.647 885 D HN 0.952 nan 8.370 nan 0.000 0.486 886 G N 0.563 109.462 108.800 0.165 0.000 2.571 886 G HA2 0.616 4.577 3.960 0.001 0.000 0.304 886 G HA3 0.616 4.577 3.960 0.001 0.000 0.304 886 G C -1.445 173.544 174.900 0.148 0.000 1.314 886 G CA -0.591 44.589 45.100 0.133 0.000 0.975 886 G HN 0.429 nan 8.290 nan 0.000 0.485 887 V N 0.989 120.987 119.914 0.140 0.000 2.638 887 V HA 0.632 4.752 4.120 0.001 0.000 0.306 887 V C -0.225 175.964 176.094 0.158 0.000 1.052 887 V CA -0.921 61.493 62.300 0.191 0.000 0.885 887 V CB 1.994 33.918 31.823 0.169 0.000 0.999 887 V HN 0.828 nan 8.190 nan 0.000 0.424 888 R N 4.040 124.657 120.500 0.196 0.000 2.422 888 R HA 0.545 4.886 4.340 0.001 0.000 0.307 888 R C -0.827 175.595 176.300 0.203 0.000 1.004 888 R CA -0.525 55.658 56.100 0.138 0.000 0.882 888 R CB 0.889 31.229 30.300 0.066 0.000 1.164 888 R HN 0.687 nan 8.270 nan 0.000 0.489 889 K N 3.242 123.753 120.400 0.185 0.000 2.267 889 K HA 0.364 4.684 4.320 0.001 0.000 0.246 889 K C -0.756 175.921 176.600 0.129 0.000 0.954 889 K CA -1.022 55.384 56.287 0.197 0.000 0.824 889 K CB 2.460 35.061 32.500 0.168 0.000 1.167 889 K HN 0.339 nan 8.250 nan 0.000 0.431 890 K N 1.538 122.003 120.400 0.108 0.000 2.201 890 K HA 0.270 4.590 4.320 0.001 0.000 0.278 890 K C -0.826 175.810 176.600 0.060 0.000 1.027 890 K CA -0.716 55.614 56.287 0.072 0.000 0.909 890 K CB 0.702 33.217 32.500 0.025 0.000 1.062 890 K HN 0.173 nan 8.250 nan 0.000 0.465 891 L N 3.972 125.252 121.223 0.095 0.000 2.294 891 L HA 0.280 4.620 4.340 0.001 0.000 0.283 891 L C -0.630 176.273 176.870 0.056 0.000 1.015 891 L CA -0.314 54.573 54.840 0.079 0.000 0.831 891 L CB 1.023 43.162 42.059 0.133 0.000 1.217 891 L HN 0.433 nan 8.230 nan 0.000 0.420 892 K N 4.234 124.609 120.400 -0.043 0.000 2.349 892 K HA 0.446 4.767 4.320 0.001 0.000 0.288 892 K C -1.328 175.261 176.600 -0.018 0.000 1.058 892 K CA -0.328 55.906 56.287 -0.087 0.000 0.953 892 K CB 0.601 32.949 32.500 -0.255 0.000 0.997 892 K HN 0.542 nan 8.250 nan 0.000 0.477 893 V N 6.537 126.473 119.914 0.037 0.000 2.326 893 V HA 0.183 4.304 4.120 0.001 0.000 0.281 893 V C -0.114 176.011 176.094 0.052 0.000 1.015 893 V CA -0.946 61.402 62.300 0.081 0.000 0.823 893 V CB 1.003 32.935 31.823 0.181 0.000 1.009 893 V HN 0.641 nan 8.190 nan 0.000 0.436 894 V N 4.246 124.183 119.914 0.038 0.000 2.863 894 V HA 0.753 4.873 4.120 0.001 0.000 0.307 894 V C -2.445 173.673 176.094 0.040 0.000 1.061 894 V CA -2.301 60.020 62.300 0.036 0.000 1.024 894 V CB 1.443 33.290 31.823 0.039 0.000 1.049 894 V HN 0.637 nan 8.190 nan 0.000 0.471 895 P HA 0.225 nan 4.420 nan 0.000 0.276 895 P C -0.591 176.726 177.300 0.029 0.000 1.261 895 P CA -0.327 62.792 63.100 0.031 0.000 0.800 895 P CB 0.305 32.021 31.700 0.026 0.000 1.066 896 E N 0.639 120.854 120.200 0.025 0.000 2.408 896 E HA 0.384 4.735 4.350 0.001 0.000 0.259 896 E C 0.583 177.195 176.600 0.020 0.000 1.110 896 E CA -0.105 56.308 56.400 0.022 0.000 0.929 896 E CB -0.435 29.276 29.700 0.018 0.000 0.971 896 E HN 0.751 nan 8.360 nan 0.000 0.438 897 G N -0.177 108.635 108.800 0.019 0.000 2.549 897 G HA2 -0.050 3.910 3.960 0.001 0.000 0.404 897 G HA3 -0.050 3.910 3.960 0.001 0.000 0.404 897 G C -1.117 173.795 174.900 0.019 0.000 1.292 897 G CA -0.424 44.686 45.100 0.017 0.000 0.935 897 G HN 0.686 nan 8.290 nan 0.000 0.512 898 V N 0.309 120.233 119.914 0.016 0.000 2.540 898 V HA 0.618 4.738 4.120 0.001 0.000 0.302 898 V C 0.556 176.660 176.094 0.016 0.000 1.035 898 V CA -0.526 61.784 62.300 0.017 0.000 0.873 898 V CB 1.665 33.496 31.823 0.013 0.000 0.992 898 V HN 0.909 nan 8.190 nan 0.000 0.428 899 Q N 3.864 123.675 119.800 0.018 0.000 2.296 899 Q HA 0.308 4.648 4.340 0.001 0.000 0.263 899 Q C -0.470 175.538 176.000 0.013 0.000 1.026 899 Q CA 0.149 55.962 55.803 0.017 0.000 0.912 899 Q CB 0.625 29.376 28.738 0.021 0.000 1.198 899 Q HN 0.668 nan 8.270 nan 0.000 0.407 900 K N 1.173 121.579 120.400 0.011 0.000 2.303 900 K HA 0.596 4.916 4.320 0.001 0.000 0.233 900 K C -0.977 175.628 176.600 0.008 0.000 1.046 900 K CA -0.770 55.522 56.287 0.008 0.000 0.895 900 K CB 1.803 34.307 32.500 0.007 0.000 1.220 900 K HN 0.693 nan 8.250 nan 0.000 0.470 901 S N -0.045 115.659 115.700 0.006 0.000 2.543 901 S HA 0.494 4.965 4.470 0.001 0.000 0.271 901 S C -0.697 173.906 174.600 0.004 0.000 1.148 901 S CA -0.945 57.258 58.200 0.005 0.000 0.914 901 S CB 0.545 63.748 63.200 0.005 0.000 1.096 901 S HN 0.459 nan 8.310 nan 0.000 0.471 902 I N 2.285 122.857 120.570 0.004 0.000 2.385 902 I HA 0.490 4.660 4.170 0.001 0.000 0.294 902 I C -0.735 175.384 176.117 0.003 0.000 0.988 902 I CA -1.128 60.174 61.300 0.003 0.000 1.265 902 I CB 1.709 39.711 38.000 0.003 0.000 1.388 902 I HN 0.444 nan 8.210 nan 0.000 0.480 903 V N 4.855 124.771 119.914 0.002 0.000 2.350 903 V HA 0.314 4.434 4.120 0.001 0.000 0.285 903 V C -0.055 176.039 176.094 0.001 0.000 1.014 903 V CA -0.447 61.854 62.300 0.002 0.000 0.831 903 V CB 1.478 33.302 31.823 0.001 0.000 1.000 903 V HN 0.774 nan 8.190 nan 0.000 0.433 904 T N 6.159 120.714 114.554 0.001 0.000 2.794 904 T HA 0.642 4.992 4.350 0.001 0.000 0.280 904 T C -0.340 174.360 174.700 0.001 0.000 0.987 904 T CA -0.403 61.697 62.100 0.001 0.000 0.993 904 T CB 1.411 70.279 68.868 0.001 0.000 0.939 904 T HN 0.276 nan 8.240 nan 0.000 0.449 905 I N 3.187 123.758 120.570 0.001 0.000 2.441 905 I HA 0.549 4.720 4.170 0.001 0.000 0.295 905 I C -0.395 175.722 176.117 0.000 0.000 0.994 905 I CA -1.024 60.276 61.300 0.000 0.000 1.144 905 I CB 1.680 39.680 38.000 0.000 0.000 1.314 905 I HN 0.360 nan 8.210 nan 0.000 0.445 906 V N 5.778 125.692 119.914 0.000 0.000 2.638 906 V HA 0.385 4.505 4.120 0.001 0.000 0.306 906 V C -0.088 176.007 176.094 0.000 0.000 1.052 906 V CA -1.020 61.280 62.300 0.000 0.000 0.885 906 V CB 2.359 34.182 31.823 0.000 0.000 0.999 906 V HN 0.535 nan 8.190 nan 0.000 0.424 907 K N 4.965 125.365 120.400 0.000 0.000 2.262 907 K HA 0.516 4.836 4.320 0.001 0.000 0.282 907 K C -0.773 175.827 176.600 -0.000 0.000 1.066 907 K CA -0.180 56.107 56.287 -0.000 0.000 0.901 907 K CB 1.451 33.951 32.500 -0.000 0.000 1.089 907 K HN 0.542 nan 8.250 nan 0.000 0.476 908 L N 3.184 124.407 121.223 -0.000 0.000 2.261 908 L HA 0.183 4.524 4.340 0.001 0.000 0.289 908 L C 0.049 176.919 176.870 -0.000 0.000 1.059 908 L CA -0.249 54.590 54.840 -0.000 0.000 0.816 908 L CB 0.474 42.533 42.059 -0.000 0.000 1.191 908 L HN 0.476 nan 8.230 nan 0.000 0.431 909 D N 4.993 125.393 120.400 -0.000 0.000 2.381 909 D HA 0.255 4.895 4.640 0.001 0.000 0.245 909 D C -2.040 174.260 176.300 -0.000 0.000 1.297 909 D CA -1.516 52.484 54.000 -0.000 0.000 0.931 909 D CB 1.726 42.526 40.800 -0.000 0.000 1.334 909 D HN 0.073 nan 8.370 nan 0.000 0.535 910 P HA -0.075 nan 4.420 nan 0.000 0.217 910 P C 1.372 178.672 177.300 -0.000 0.000 1.151 910 P CA 0.503 63.603 63.100 -0.000 0.000 0.828 910 P CB 0.407 32.107 31.700 -0.000 0.000 0.788 911 R N 0.901 121.401 120.500 -0.000 0.000 2.200 911 R HA -0.020 4.320 4.340 0.001 0.000 0.234 911 R C 1.871 178.171 176.300 -0.000 0.000 1.127 911 R CA 1.427 57.526 56.100 -0.000 0.000 0.989 911 R CB -1.737 28.563 30.300 -0.000 0.000 0.869 911 R HN 0.070 nan 8.270 nan 0.000 0.459 912 A N -0.283 122.537 122.820 -0.000 0.000 2.259 912 A HA -0.067 4.253 4.320 0.001 0.000 0.212 912 A C 1.228 178.812 177.584 -0.000 0.000 1.178 912 A CA 1.117 53.154 52.037 -0.000 0.000 0.734 912 A CB -0.185 18.815 19.000 -0.000 0.000 0.774 912 A HN 0.304 nan 8.150 nan 0.000 0.481 913 K N -1.007 119.393 120.400 -0.000 0.000 2.506 913 K HA 0.421 4.741 4.320 0.001 0.000 0.204 913 K C 0.320 176.920 176.600 -0.000 0.000 1.045 913 K CA 0.415 56.702 56.287 -0.000 0.000 1.074 913 K CB 0.764 33.264 32.500 0.000 0.000 0.842 913 K HN 0.554 nan 8.250 nan 0.000 0.514 914 G N -0.065 108.735 108.800 -0.000 0.000 2.423 914 G HA2 -0.218 3.742 3.960 0.001 0.000 0.684 914 G HA3 -0.218 3.742 3.960 0.001 0.000 0.684 914 G C 0.496 175.396 174.900 -0.000 0.000 1.309 914 G CA -0.546 44.554 45.100 -0.000 0.000 0.950 914 G HN 0.088 nan 8.290 nan 0.000 0.587 915 V N -1.655 118.259 119.914 -0.000 0.000 2.287 915 V HA 0.143 4.263 4.120 0.001 0.000 0.248 915 V C 2.512 178.606 176.094 -0.000 0.000 1.053 915 V CA 2.982 65.282 62.300 -0.000 0.000 1.027 915 V CB -1.049 30.774 31.823 -0.000 0.000 0.646 915 V HN 2.290 nan 8.190 nan 0.000 0.447 916 G N 0.170 108.970 108.800 -0.000 0.000 3.026 916 G HA2 0.320 4.280 3.960 0.001 0.000 0.208 916 G HA3 0.320 4.280 3.960 0.001 0.000 0.208 916 G C 0.903 175.803 174.900 -0.000 0.000 1.169 916 G CA 0.169 45.269 45.100 -0.000 0.000 0.788 916 G HN 1.240 nan 8.290 nan 0.000 0.533 917 G N 0.937 109.737 108.800 -0.000 0.000 2.937 917 G HA2 0.132 4.093 3.960 0.001 0.000 0.313 917 G HA3 0.132 4.093 3.960 0.001 0.000 0.313 917 G C 0.171 175.071 174.900 -0.000 0.000 0.257 917 G CA 0.773 45.873 45.100 -0.000 0.000 1.209 917 G HN 0.498 nan 8.290 nan 0.000 0.211 918 T N 2.678 117.232 114.554 0.000 0.000 2.876 918 T HA 0.595 4.946 4.350 0.001 0.000 0.289 918 T C -0.300 174.400 174.700 0.000 0.000 1.014 918 T CA -0.805 61.295 62.100 0.000 0.000 0.986 918 T CB 2.297 71.165 68.868 0.000 0.000 1.021 918 T HN 0.605 nan 8.240 nan 0.000 0.458 919 Q N 1.447 121.247 119.800 0.000 0.000 2.282 919 Q HA 0.625 4.965 4.340 0.001 0.000 0.260 919 Q C -1.353 174.647 176.000 0.000 0.000 0.964 919 Q CA -0.811 54.992 55.803 0.000 0.000 0.880 919 Q CB 2.591 31.329 28.738 0.000 0.000 1.286 919 Q HN 0.546 nan 8.270 nan 0.000 0.445 920 L N 2.524 123.747 121.223 0.000 0.000 2.343 920 L HA 0.379 4.719 4.340 0.001 0.000 0.278 920 L C -1.082 175.788 176.870 0.000 0.000 0.996 920 L CA -0.331 54.510 54.840 0.000 0.000 0.831 920 L CB 1.128 43.187 42.059 0.000 0.000 1.232 920 L HN 0.479 nan 8.230 nan 0.000 0.413 921 E N 4.599 124.799 120.200 0.000 0.000 2.129 921 E HA 0.294 4.645 4.350 0.001 0.000 0.268 921 E C -1.083 175.518 176.600 0.000 0.000 0.900 921 E CA -0.424 55.976 56.400 0.000 0.000 0.755 921 E CB 2.500 32.200 29.700 0.000 0.000 1.117 921 E HN 0.261 nan 8.360 nan 0.000 0.410 922 V N 5.539 125.453 119.914 0.000 0.000 2.304 922 V HA 0.221 4.341 4.120 0.001 0.000 0.269 922 V C -0.083 176.011 176.094 0.001 0.000 1.036 922 V CA -0.519 61.781 62.300 0.001 0.000 0.840 922 V CB 0.257 32.080 31.823 0.001 0.000 1.036 922 V HN 0.443 nan 8.190 nan 0.000 0.466 923 I N 6.105 126.675 120.570 0.001 0.000 2.291 923 I HA 0.320 4.491 4.170 0.001 0.000 0.292 923 I C 0.649 176.767 176.117 0.001 0.000 1.064 923 I CA 0.124 61.424 61.300 0.001 0.000 1.269 923 I CB 0.289 38.290 38.000 0.001 0.000 1.418 923 I HN 0.408 nan 8.210 nan 0.000 0.485 924 K N 3.728 124.128 120.400 0.001 0.000 2.118 924 K HA 0.629 4.949 4.320 0.001 0.000 0.240 924 K C 0.382 176.983 176.600 0.001 0.000 1.035 924 K CA -0.756 55.531 56.287 0.001 0.000 0.899 924 K CB 0.565 33.066 32.500 0.001 0.000 1.085 924 K HN 0.693 nan 8.250 nan 0.000 0.498 925 A N 1.929 124.750 122.820 0.001 0.000 2.566 925 A HA -0.028 4.293 4.320 0.001 0.000 0.245 925 A C -0.283 177.302 177.584 0.002 0.000 1.056 925 A CA 0.279 52.317 52.037 0.002 0.000 0.757 925 A CB -0.101 18.901 19.000 0.002 0.000 0.979 925 A HN 0.560 nan 8.150 nan 0.000 0.508 926 R N 1.614 122.115 120.500 0.002 0.000 2.490 926 R HA 0.277 4.617 4.340 0.001 0.000 0.280 926 R C -0.231 176.070 176.300 0.002 0.000 1.077 926 R CA 0.091 56.192 56.100 0.002 0.000 1.065 926 R CB 0.588 30.889 30.300 0.002 0.000 1.003 926 R HN 0.681 nan 8.270 nan 0.000 0.470 927 K N 3.566 123.967 120.400 0.002 0.000 2.297 927 K HA 0.252 4.572 4.320 0.001 0.000 0.286 927 K C -0.709 175.892 176.600 0.003 0.000 1.053 927 K CA -0.440 55.848 56.287 0.003 0.000 0.940 927 K CB 0.534 33.036 32.500 0.002 0.000 1.019 927 K HN 0.252 nan 8.250 nan 0.000 0.475 928 L N 0.095 121.320 121.223 0.003 0.000 2.435 928 L HA 0.288 4.628 4.340 0.001 0.000 0.259 928 L C -0.623 176.250 176.870 0.004 0.000 1.563 928 L CA -0.323 54.519 54.840 0.004 0.000 0.789 928 L CB 0.517 42.579 42.059 0.004 0.000 0.989 928 L HN 0.404 nan 8.230 nan 0.000 0.522 929 D N 0.602 121.004 120.400 0.004 0.000 2.460 929 D HA 0.123 4.763 4.640 0.001 0.000 0.229 929 D C 0.322 176.625 176.300 0.004 0.000 1.170 929 D CA 0.376 54.378 54.000 0.004 0.000 0.827 929 D CB 0.441 41.243 40.800 0.003 0.000 0.973 929 D HN 0.553 nan 8.370 nan 0.000 0.496 930 D N -0.979 119.424 120.400 0.005 0.000 2.354 930 D HA -0.009 4.631 4.640 0.001 0.000 0.209 930 D C 1.001 177.305 176.300 0.006 0.000 1.015 930 D CA -0.166 53.837 54.000 0.005 0.000 0.867 930 D CB -0.140 40.663 40.800 0.005 0.000 0.933 930 D HN 0.062 nan 8.370 nan 0.000 0.520 931 R N 1.600 122.104 120.500 0.006 0.000 2.458 931 R HA 0.109 4.449 4.340 0.001 0.000 0.303 931 R C -0.478 175.826 176.300 0.007 0.000 1.013 931 R CA -0.219 55.885 56.100 0.007 0.000 1.026 931 R CB 0.375 30.679 30.300 0.006 0.000 0.948 931 R HN -0.151 nan 8.270 nan 0.000 0.417 932 V N 8.522 128.441 119.914 0.008 0.000 2.509 932 V HA 0.005 4.125 4.120 0.001 0.000 0.297 932 V C -1.785 174.314 176.094 0.008 0.000 1.014 932 V CA -0.726 61.580 62.300 0.009 0.000 1.127 932 V CB 0.499 32.328 31.823 0.011 0.000 0.925 932 V HN 0.815 nan 8.190 nan 0.000 0.480 933 P HA 0.214 nan 4.420 nan 0.000 0.271 933 P C 0.241 177.546 177.300 0.007 0.000 1.216 933 P CA 0.166 63.270 63.100 0.007 0.000 0.776 933 P CB 0.327 32.030 31.700 0.006 0.000 0.881 934 D N -0.848 119.556 120.400 0.007 0.000 3.110 934 D HA -0.111 4.530 4.640 0.001 0.000 0.214 934 D C -0.377 175.929 176.300 0.009 0.000 1.112 934 D CA 1.534 55.538 54.000 0.007 0.000 0.927 934 D CB -1.482 39.322 40.800 0.007 0.000 1.095 934 D HN 0.528 nan 8.370 nan 0.000 0.429 935 T N -2.705 111.855 114.554 0.009 0.000 2.950 935 T HA 0.668 5.018 4.350 0.001 0.000 0.288 935 T C 0.304 175.009 174.700 0.009 0.000 1.035 935 T CA -0.843 61.263 62.100 0.011 0.000 1.028 935 T CB 1.982 70.858 68.868 0.013 0.000 1.109 935 T HN 0.059 nan 8.240 nan 0.000 0.514 936 E N 0.597 120.803 120.200 0.010 0.000 2.360 936 E HA 0.376 4.726 4.350 0.001 0.000 0.269 936 E C -0.470 176.135 176.600 0.008 0.000 1.022 936 E CA -0.192 56.212 56.400 0.008 0.000 0.887 936 E CB 0.614 30.318 29.700 0.007 0.000 0.990 936 E HN 0.487 nan 8.360 nan 0.000 0.426 937 I N 2.293 122.867 120.570 0.007 0.000 2.441 937 I HA 0.309 4.480 4.170 0.001 0.000 0.295 937 I C -0.183 175.938 176.117 0.006 0.000 0.994 937 I CA -0.541 60.763 61.300 0.007 0.000 1.144 937 I CB 1.710 39.713 38.000 0.006 0.000 1.314 937 I HN 0.478 nan 8.210 nan 0.000 0.445 938 E N 3.452 123.656 120.200 0.006 0.000 2.246 938 E HA 0.457 4.807 4.350 0.001 0.000 0.266 938 E C -1.458 175.146 176.600 0.005 0.000 0.880 938 E CA -0.450 55.954 56.400 0.006 0.000 0.762 938 E CB 1.854 31.558 29.700 0.007 0.000 1.180 938 E HN 0.534 nan 8.360 nan 0.000 0.416 939 T N 4.297 118.854 114.554 0.004 0.000 2.797 939 T HA 0.421 4.771 4.350 0.001 0.000 0.279 939 T C -0.791 173.911 174.700 0.003 0.000 0.991 939 T CA -0.767 61.335 62.100 0.003 0.000 0.979 939 T CB 0.944 69.814 68.868 0.003 0.000 0.943 939 T HN 0.266 nan 8.240 nan 0.000 0.444 940 K N 3.220 123.622 120.400 0.003 0.000 2.358 940 K HA 0.505 4.825 4.320 0.001 0.000 0.260 940 K C -0.632 175.969 176.600 0.001 0.000 0.956 940 K CA -0.585 55.703 56.287 0.002 0.000 0.834 940 K CB 1.812 34.313 32.500 0.002 0.000 1.102 940 K HN 0.534 nan 8.250 nan 0.000 0.431 941 I N 5.481 126.052 120.570 0.001 0.000 2.306 941 I HA 0.246 4.416 4.170 0.001 0.000 0.288 941 I C -0.394 175.723 176.117 0.000 0.000 1.036 941 I CA -0.818 60.483 61.300 0.001 0.000 1.221 941 I CB 0.343 38.344 38.000 0.001 0.000 1.385 941 I HN 0.347 nan 8.210 nan 0.000 0.472 942 I N 6.958 127.528 120.570 0.000 0.000 2.437 942 I HA 0.425 4.596 4.170 0.001 0.000 0.298 942 I C -0.074 176.043 176.117 -0.000 0.000 0.984 942 I CA -0.409 60.891 61.300 -0.000 0.000 1.214 942 I CB 1.529 39.529 38.000 -0.000 0.000 1.365 942 I HN 0.298 nan 8.210 nan 0.000 0.469 943 I N 4.708 125.277 120.570 -0.001 0.000 2.439 943 I HA 0.396 4.566 4.170 0.001 0.000 0.285 943 I C -0.633 175.483 176.117 -0.001 0.000 1.021 943 I CA -0.570 60.730 61.300 -0.001 0.000 1.091 943 I CB 1.526 39.526 38.000 -0.000 0.000 1.242 943 I HN 0.609 nan 8.210 nan 0.000 0.439 944 Q N 2.957 122.757 119.800 -0.001 0.000 2.266 944 Q HA 0.646 4.986 4.340 0.001 0.000 0.261 944 Q C 0.348 176.348 176.000 -0.001 0.000 0.985 944 Q CA -0.410 55.392 55.803 -0.001 0.000 0.873 944 Q CB 2.458 31.195 28.738 -0.001 0.000 1.306 944 Q HN 0.803 nan 8.270 nan 0.000 0.447 945 G N 0.867 109.667 108.800 -0.001 0.000 2.504 945 G HA2 0.317 4.277 3.960 0.001 0.000 0.288 945 G HA3 0.317 4.277 3.960 0.001 0.000 0.288 945 G C -0.929 173.971 174.900 -0.001 0.000 1.182 945 G CA -0.524 44.575 45.100 -0.001 0.000 0.894 945 G HN 0.501 nan 8.290 nan 0.000 0.521 946 D N 1.090 121.489 120.400 -0.001 0.000 2.308 946 D HA 0.433 5.073 4.640 0.001 0.000 0.251 946 D C -1.128 175.171 176.300 -0.001 0.000 1.127 946 D CA -0.345 53.655 54.000 -0.001 0.000 0.876 946 D CB 0.818 41.617 40.800 -0.001 0.000 1.176 946 D HN 0.178 nan 8.370 nan 0.000 0.446 947 P HA 0.000 nan 4.420 nan 0.000 0.216 947 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 947 P CB 0.000 31.699 31.700 -0.001 0.000 0.726