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 2aa6_1_A DATA FIRST_RESID 722 DATA SEQUENCE ALVPQLSTIS RALTPSPVMV LENIEPEIVY AGYDSSKPDT AENLLSTLNR DATA SEQUENCE LAGKQMIQVV KWAKVLPGFK NLPLEDQITL IQYSWMSLLS FALSWRSYKH DATA SEQUENCE TNSQFLYFAP DLVFNEEKMH QSAMYELCQG MHQISLQFVR LQLTFEEYTI DATA SEQUENCE MKVLLLLSTI PKDGLKSQAA FEEMRTNYIK ELRKMVTKCX NNSGQSWQRF DATA SEQUENCE YQLTKLLDSM HDLVSDLLEF CFYTFRESHA LKVEFPAMLV EIISDQLPKV DATA SEQUENCE ESGNAKPLYF H 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 722 A HA 0.000 nan 4.320 nan 0.000 0.244 722 A C 0.000 177.584 177.584 -0.000 0.000 1.274 722 A CA 0.000 52.037 52.037 0.000 0.000 0.836 722 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 723 L N 0.876 122.099 121.223 -0.000 0.000 2.343 723 L HA 0.817 5.157 4.340 -0.001 0.000 0.275 723 L C 0.322 177.192 176.870 -0.000 0.000 1.056 723 L CA -0.770 54.069 54.840 -0.000 0.000 0.804 723 L CB 0.789 42.847 42.059 -0.000 0.000 1.203 723 L HN 0.506 nan 8.230 nan 0.000 0.440 724 V N 3.115 123.029 119.914 -0.000 0.000 2.408 724 V HA 0.322 4.442 4.120 -0.001 0.000 0.267 724 V C -1.852 174.242 176.094 -0.000 0.000 1.047 724 V CA -1.493 60.807 62.300 0.000 0.000 0.937 724 V CB 0.844 32.667 31.823 0.000 0.000 0.999 724 V HN 0.963 nan 8.190 nan 0.000 0.472 725 P HA 0.077 nan 4.420 nan 0.000 0.263 725 P C 0.418 177.717 177.300 -0.001 0.000 1.195 725 P CA 0.035 63.135 63.100 -0.001 0.000 0.762 725 P CB 0.485 32.185 31.700 -0.001 0.000 0.799 726 Q N 1.514 121.313 119.800 -0.001 0.000 2.398 726 Q HA 0.074 4.414 4.340 -0.001 0.000 0.204 726 Q C 0.919 176.918 176.000 -0.002 0.000 0.932 726 Q CA 0.455 56.257 55.803 -0.001 0.000 0.916 726 Q CB -0.354 28.383 28.738 -0.001 0.000 1.024 726 Q HN 0.469 nan 8.270 nan 0.000 0.504 727 L N 0.511 121.733 121.223 -0.002 0.000 2.326 727 L HA 0.548 4.887 4.340 -0.001 0.000 0.278 727 L C 0.344 177.213 176.870 -0.002 0.000 1.092 727 L CA -0.317 54.522 54.840 -0.002 0.000 0.810 727 L CB 1.256 43.313 42.059 -0.003 0.000 1.153 727 L HN 0.030 nan 8.230 nan 0.000 0.439 728 S N 0.848 116.547 115.700 -0.002 0.000 2.532 728 S HA 0.392 4.862 4.470 -0.001 0.000 0.318 728 S C 1.292 175.891 174.600 -0.002 0.000 1.083 728 S CA 0.251 58.450 58.200 -0.001 0.000 1.131 728 S CB 0.579 63.778 63.200 -0.000 0.000 0.973 728 S HN 0.853 nan 8.310 nan 0.000 0.468 729 T N 5.737 120.290 114.554 -0.002 0.000 2.746 729 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 729 T C 1.737 176.436 174.700 -0.001 0.000 1.039 729 T CA 1.512 63.611 62.100 -0.002 0.000 1.142 729 T CB -0.243 68.624 68.868 -0.002 0.000 0.866 729 T HN 0.691 nan 8.240 nan 0.000 0.444 730 I N 0.720 121.290 120.570 -0.000 0.000 2.179 730 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 730 I C 2.792 178.909 176.117 0.001 0.000 1.088 730 I CA 1.084 62.385 61.300 0.001 0.000 1.357 730 I CB -0.491 37.510 38.000 0.002 0.000 1.051 730 I HN 0.249 nan 8.210 nan 0.000 0.409 731 S N 0.635 116.336 115.700 0.001 0.000 2.359 731 S HA -0.266 4.204 4.470 -0.001 0.000 0.224 731 S C 2.568 177.168 174.600 -0.001 0.000 1.035 731 S CA 2.107 60.308 58.200 0.001 0.000 1.018 731 S CB -0.294 62.907 63.200 0.001 0.000 0.876 731 S HN 0.459 nan 8.310 nan 0.000 0.448 732 R N 0.726 121.225 120.500 -0.002 0.000 2.081 732 R HA 0.247 4.587 4.340 -0.001 0.000 0.235 732 R C 2.578 178.876 176.300 -0.004 0.000 1.131 732 R CA 1.966 58.063 56.100 -0.005 0.000 0.960 732 R CB -1.781 28.515 30.300 -0.006 0.000 0.856 732 R HN 0.680 nan 8.270 nan 0.000 0.436 733 A N 0.597 123.415 122.820 -0.003 0.000 1.930 733 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 733 A C 2.366 179.950 177.584 -0.000 0.000 1.175 733 A CA 1.365 53.401 52.037 -0.002 0.000 0.627 733 A CB -0.145 18.854 19.000 -0.001 0.000 0.815 733 A HN 0.445 nan 8.150 nan 0.000 0.443 734 L N -0.320 120.904 121.223 0.001 0.000 2.446 734 L HA 0.013 4.353 4.340 -0.001 0.000 0.219 734 L C 0.440 177.313 176.870 0.005 0.000 1.116 734 L CA 0.017 54.860 54.840 0.004 0.000 0.844 734 L CB -0.479 41.583 42.059 0.005 0.000 0.970 734 L HN 0.138 nan 8.230 nan 0.000 0.457 735 T N 3.206 117.761 114.554 0.002 0.000 2.829 735 T HA 0.092 4.442 4.350 -0.001 0.000 0.293 735 T C -1.878 172.824 174.700 0.003 0.000 0.970 735 T CA -0.758 61.344 62.100 0.003 0.000 1.168 735 T CB 0.360 69.227 68.868 -0.002 0.000 0.911 735 T HN 0.115 nan 8.240 nan 0.000 0.535 736 P HA 0.184 nan 4.420 nan 0.000 0.274 736 P C -0.054 177.249 177.300 0.005 0.000 1.231 736 P CA -0.603 62.504 63.100 0.011 0.000 0.790 736 P CB 0.564 32.277 31.700 0.022 0.000 0.951 737 S N 1.582 117.285 115.700 0.004 0.000 2.576 737 S HA 0.113 4.583 4.470 -0.001 0.000 0.272 737 S C -1.657 172.941 174.600 -0.004 0.000 1.352 737 S CA -0.733 57.462 58.200 -0.008 0.000 1.021 737 S CB -0.330 62.866 63.200 -0.007 0.000 0.887 737 S HN 0.276 nan 8.310 nan 0.000 0.542 738 P HA -0.080 nan 4.420 nan 0.000 0.216 738 P C 1.480 178.794 177.300 0.023 0.000 1.150 738 P CA 0.640 63.727 63.100 -0.020 0.000 0.837 738 P CB -0.093 31.544 31.700 -0.105 0.000 0.786 739 V N -1.170 118.752 119.914 0.013 0.000 2.427 739 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 739 V C 2.331 178.462 176.094 0.062 0.000 1.051 739 V CA 1.814 64.133 62.300 0.032 0.000 1.048 739 V CB -0.962 30.871 31.823 0.017 0.000 0.666 739 V HN 0.117 nan 8.190 nan 0.000 0.456 740 M N -0.233 119.401 119.600 0.057 0.000 2.254 740 M HA -0.050 4.430 4.480 -0.001 0.000 0.265 740 M C 1.923 178.275 176.300 0.085 0.000 1.066 740 M CA 1.603 56.949 55.300 0.076 0.000 1.123 740 M CB -0.486 32.146 32.600 0.054 0.000 1.388 740 M HN 0.125 nan 8.290 nan 0.000 0.425 741 V N 0.107 120.060 119.914 0.066 0.000 2.343 741 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 741 V C 2.398 178.552 176.094 0.099 0.000 1.051 741 V CA 1.667 64.008 62.300 0.068 0.000 1.036 741 V CB -0.781 31.068 31.823 0.043 0.000 0.654 741 V HN 0.498 nan 8.190 nan 0.000 0.451 742 L N -0.065 121.220 121.223 0.102 0.000 2.042 742 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 742 L C 2.596 179.579 176.870 0.187 0.000 1.076 742 L CA 2.225 57.144 54.840 0.131 0.000 0.749 742 L CB -0.615 41.486 42.059 0.070 0.000 0.893 742 L HN 0.484 nan 8.230 nan 0.000 0.432 743 E N 0.441 120.768 120.200 0.213 0.000 2.072 743 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 743 E C 1.889 178.643 176.600 0.256 0.000 0.985 743 E CA 1.278 57.894 56.400 0.361 0.000 0.801 743 E CB 0.111 30.032 29.700 0.369 0.000 0.750 743 E HN 0.432 nan 8.360 nan 0.000 0.452 744 N N 0.974 119.780 118.700 0.177 0.000 2.223 744 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 744 N C 1.952 177.559 175.510 0.161 0.000 1.016 744 N CA 1.535 54.670 53.050 0.140 0.000 0.863 744 N CB -0.275 38.273 38.487 0.101 0.000 0.983 744 N HN 0.541 nan 8.380 nan 0.000 0.429 745 I N -1.512 119.176 120.570 0.195 0.000 3.883 745 I HA 0.216 4.385 4.170 -0.001 0.000 0.326 745 I C 0.260 176.593 176.117 0.359 0.000 1.283 745 I CA -0.312 61.135 61.300 0.245 0.000 1.161 745 I CB -0.160 37.964 38.000 0.206 0.000 1.012 745 I HN -0.252 nan 8.210 nan 0.000 0.421 746 E N 3.978 124.362 120.200 0.307 0.000 2.480 746 E HA 0.159 4.508 4.350 -0.001 0.000 0.258 746 E C -2.145 174.558 176.600 0.172 0.000 0.984 746 E CA -1.433 55.104 56.400 0.229 0.000 0.930 746 E CB 0.212 30.096 29.700 0.307 0.000 0.936 746 E HN 0.249 nan 8.360 nan 0.000 0.466 747 P HA 0.151 nan 4.420 nan 0.000 0.269 747 P C -0.748 176.621 177.300 0.116 0.000 1.209 747 P CA 0.227 63.386 63.100 0.098 0.000 0.776 747 P CB 0.531 32.254 31.700 0.039 0.000 0.876 748 E N 2.390 122.662 120.200 0.121 0.000 2.374 748 E HA 0.168 4.518 4.350 -0.001 0.000 0.260 748 E C 0.138 176.811 176.600 0.122 0.000 1.101 748 E CA -0.729 55.746 56.400 0.125 0.000 0.907 748 E CB 0.156 29.930 29.700 0.123 0.000 1.014 748 E HN 0.665 nan 8.360 nan 0.000 0.427 749 I N 0.971 121.613 120.570 0.119 0.000 2.752 749 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 749 I C -0.423 175.743 176.117 0.081 0.000 1.188 749 I CA 0.030 61.378 61.300 0.080 0.000 1.427 749 I CB 0.742 38.761 38.000 0.031 0.000 1.365 749 I HN 0.348 nan 8.210 nan 0.000 0.585 750 V N 7.634 127.574 119.914 0.043 0.000 2.581 750 V HA 0.322 4.442 4.120 -0.001 0.000 0.303 750 V C -0.682 175.415 176.094 0.005 0.000 1.041 750 V CA -0.511 61.849 62.300 0.101 0.000 0.907 750 V CB 1.515 33.398 31.823 0.101 0.000 0.994 750 V HN 0.505 nan 8.190 nan 0.000 0.442 751 Y N 1.473 121.798 120.300 0.042 0.000 2.335 751 Y HA 0.501 5.050 4.550 -0.000 0.000 0.323 751 Y C 1.216 177.135 175.900 0.033 0.000 1.224 751 Y CA 0.040 58.156 58.100 0.026 0.000 1.241 751 Y CB 1.695 40.170 38.460 0.025 0.000 1.235 751 Y HN 0.681 nan 8.280 nan 0.000 0.492 752 A N 1.678 124.590 122.820 0.153 0.000 2.030 752 A HA 0.290 4.610 4.320 -0.001 0.000 0.215 752 A C 1.696 179.362 177.584 0.137 0.000 1.164 752 A CA 0.832 52.937 52.037 0.114 0.000 0.697 752 A CB -0.890 18.151 19.000 0.068 0.000 0.827 752 A HN 1.433 nan 8.150 nan 0.000 0.457 753 G N -1.949 106.953 108.800 0.170 0.000 2.149 753 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.235 753 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.235 753 G C -0.018 174.952 174.900 0.117 0.000 1.018 753 G CA 0.180 45.349 45.100 0.116 0.000 0.728 753 G HN 0.995 nan 8.290 nan 0.000 0.508 754 Y N 1.463 121.781 120.300 0.031 0.000 2.620 754 Y HA 0.450 5.000 4.550 -0.000 0.000 0.330 754 Y C 0.146 176.051 175.900 0.008 0.000 1.186 754 Y CA -0.379 57.729 58.100 0.013 0.000 1.467 754 Y CB 1.028 39.496 38.460 0.013 0.000 1.262 754 Y HN 0.173 nan 8.280 nan 0.000 0.550 755 D N 3.815 123.831 120.400 -0.641 0.000 2.441 755 D HA 0.127 4.766 4.640 -0.001 0.000 0.231 755 D C 0.499 176.304 176.300 -0.825 0.000 1.073 755 D CA -0.068 53.608 54.000 -0.541 0.000 0.850 755 D CB 0.984 41.626 40.800 -0.264 0.000 1.062 755 D HN 0.609 nan 8.370 nan 0.000 0.524 756 S N 1.591 116.860 115.700 -0.718 0.000 2.515 756 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 756 S C 1.702 176.169 174.600 -0.222 0.000 0.987 756 S CA 0.829 58.748 58.200 -0.468 0.000 0.936 756 S CB -0.305 62.809 63.200 -0.143 0.000 0.766 756 S HN 0.364 nan 8.310 nan 0.000 0.528 757 S N 0.915 116.496 115.700 -0.199 0.000 2.481 757 S HA 0.128 4.597 4.470 -0.001 0.000 0.231 757 S C 0.622 175.161 174.600 -0.102 0.000 0.996 757 S CA -0.109 58.022 58.200 -0.116 0.000 0.942 757 S CB -0.382 62.762 63.200 -0.094 0.000 0.768 757 S HN 0.501 nan 8.310 nan 0.000 0.520 758 K N 2.678 122.998 120.400 -0.135 0.000 2.118 758 K HA 0.395 4.715 4.320 -0.001 0.000 0.264 758 K C -2.663 173.903 176.600 -0.055 0.000 1.000 758 K CA -2.285 53.950 56.287 -0.087 0.000 0.929 758 K CB 0.384 32.830 32.500 -0.090 0.000 1.021 758 K HN 0.187 nan 8.250 nan 0.000 0.463 759 P HA 0.019 nan 4.420 nan 0.000 0.271 759 P C -0.840 176.470 177.300 0.016 0.000 1.218 759 P CA -0.133 62.962 63.100 -0.007 0.000 0.780 759 P CB 0.493 32.188 31.700 -0.009 0.000 0.901 760 D N 1.541 121.955 120.400 0.024 0.000 2.801 760 D HA 0.077 4.716 4.640 -0.001 0.000 0.232 760 D C 0.707 177.012 176.300 0.007 0.000 1.128 760 D CA 0.390 54.407 54.000 0.028 0.000 1.003 760 D CB -0.481 40.319 40.800 0.000 0.000 1.110 760 D HN 0.354 nan 8.370 nan 0.000 0.477 761 T N -3.571 110.994 114.554 0.019 0.000 2.927 761 T HA 0.564 4.914 4.350 -0.001 0.000 0.281 761 T C 1.577 176.298 174.700 0.036 0.000 0.998 761 T CA -0.637 61.476 62.100 0.021 0.000 1.019 761 T CB 2.064 70.943 68.868 0.018 0.000 1.061 761 T HN -0.001 nan 8.240 nan 0.000 0.518 762 A N 1.032 123.884 122.820 0.052 0.000 1.892 762 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 762 A C 2.262 179.889 177.584 0.071 0.000 1.188 762 A CA 2.076 54.161 52.037 0.081 0.000 0.631 762 A CB -1.223 17.846 19.000 0.115 0.000 0.822 762 A HN 1.057 nan 8.150 nan 0.000 0.447 763 E N -0.312 119.918 120.200 0.049 0.000 2.070 763 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 763 E C 1.620 178.233 176.600 0.021 0.000 1.004 763 E CA 1.576 57.994 56.400 0.029 0.000 0.805 763 E CB -0.517 29.190 29.700 0.011 0.000 0.744 763 E HN 0.534 nan 8.360 nan 0.000 0.451 764 N N 0.845 119.561 118.700 0.027 0.000 2.135 764 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 764 N C 2.126 177.669 175.510 0.055 0.000 1.027 764 N CA 1.046 54.116 53.050 0.033 0.000 0.849 764 N CB -0.290 38.219 38.487 0.036 0.000 1.002 764 N HN 0.226 nan 8.380 nan 0.000 0.425 765 L N 0.793 122.057 121.223 0.068 0.000 2.017 765 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 765 L C 2.251 179.144 176.870 0.038 0.000 1.073 765 L CA 0.865 55.755 54.840 0.083 0.000 0.745 765 L CB -0.461 41.645 42.059 0.078 0.000 0.894 765 L HN 0.113 nan 8.230 nan 0.000 0.432 766 L N -1.176 120.067 121.223 0.034 0.000 2.083 766 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 766 L C 2.680 179.500 176.870 -0.084 0.000 1.083 766 L CA 0.989 55.827 54.840 -0.003 0.000 0.752 766 L CB -0.499 41.599 42.059 0.063 0.000 0.899 766 L HN 0.198 nan 8.230 nan 0.000 0.433 767 S N -0.867 114.792 115.700 -0.069 0.000 2.383 767 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 767 S C 2.015 176.576 174.600 -0.065 0.000 1.026 767 S CA 1.694 59.833 58.200 -0.101 0.000 0.981 767 S CB -0.213 62.955 63.200 -0.053 0.000 0.818 767 S HN 0.430 nan 8.310 nan 0.000 0.472 768 T N 2.845 117.387 114.554 -0.020 0.000 2.777 768 T HA 0.073 4.423 4.350 -0.001 0.000 0.266 768 T C 1.730 176.401 174.700 -0.048 0.000 1.040 768 T CA 0.853 62.958 62.100 0.007 0.000 1.141 768 T CB -0.357 68.565 68.868 0.090 0.000 0.868 768 T HN 0.252 nan 8.240 nan 0.000 0.444 769 L N 1.107 122.259 121.223 -0.118 0.000 2.083 769 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 769 L C 2.556 179.384 176.870 -0.071 0.000 1.083 769 L CA 0.907 55.635 54.840 -0.188 0.000 0.752 769 L CB -0.599 41.264 42.059 -0.326 0.000 0.899 769 L HN 0.208 nan 8.230 nan 0.000 0.433 770 N N 0.482 119.131 118.700 -0.085 0.000 2.120 770 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 770 N C 2.185 177.703 175.510 0.012 0.000 1.024 770 N CA 1.821 54.838 53.050 -0.056 0.000 0.852 770 N CB -0.396 37.923 38.487 -0.280 0.000 1.003 770 N HN 0.326 nan 8.380 nan 0.000 0.424 771 R N 1.159 121.658 120.500 -0.002 0.000 2.081 771 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 771 R C 2.269 178.601 176.300 0.055 0.000 1.131 771 R CA 1.418 57.538 56.100 0.034 0.000 0.960 771 R CB -1.516 28.802 30.300 0.029 0.000 0.856 771 R HN 0.253 nan 8.270 nan 0.000 0.436 772 L N 0.257 121.506 121.223 0.045 0.000 2.012 772 L HA 0.028 4.367 4.340 -0.001 0.000 0.210 772 L C 2.794 179.722 176.870 0.097 0.000 1.073 772 L CA 2.306 57.184 54.840 0.064 0.000 0.748 772 L CB -0.820 41.261 42.059 0.036 0.000 0.891 772 L HN 0.440 nan 8.230 nan 0.000 0.431 773 A N -0.444 122.446 122.820 0.116 0.000 1.908 773 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 773 A C 2.358 180.035 177.584 0.155 0.000 1.181 773 A CA 1.708 53.856 52.037 0.184 0.000 0.627 773 A CB -1.666 17.500 19.000 0.277 0.000 0.818 773 A HN 0.552 nan 8.150 nan 0.000 0.445 774 G N -0.465 108.403 108.800 0.113 0.000 2.418 774 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 774 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 774 G C 1.678 176.629 174.900 0.086 0.000 1.158 774 G CA 1.091 46.241 45.100 0.084 0.000 0.771 774 G HN 0.584 nan 8.290 nan 0.000 0.545 775 K N -0.024 120.430 120.400 0.090 0.000 2.097 775 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 775 K C 2.708 179.368 176.600 0.100 0.000 1.050 775 K CA 1.161 57.503 56.287 0.092 0.000 0.938 775 K CB -0.153 32.404 32.500 0.095 0.000 0.718 775 K HN 0.355 nan 8.250 nan 0.000 0.442 776 Q N -0.162 119.704 119.800 0.110 0.000 2.119 776 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 776 Q C 2.059 178.128 176.000 0.114 0.000 0.972 776 Q CA 1.006 56.875 55.803 0.110 0.000 0.847 776 Q CB 0.050 28.861 28.738 0.121 0.000 0.903 776 Q HN 0.228 nan 8.270 nan 0.000 0.433 777 M N 0.038 119.715 119.600 0.128 0.000 2.229 777 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 777 M C 2.044 178.411 176.300 0.113 0.000 1.063 777 M CA 1.218 56.595 55.300 0.128 0.000 1.114 777 M CB -0.599 32.063 32.600 0.103 0.000 1.387 777 M HN 0.262 nan 8.290 nan 0.000 0.420 778 I N 0.054 120.683 120.570 0.098 0.000 2.226 778 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 778 I C 2.429 178.615 176.117 0.115 0.000 1.100 778 I CA 1.130 62.488 61.300 0.096 0.000 1.374 778 I CB -0.356 37.695 38.000 0.084 0.000 1.057 778 I HN 0.319 nan 8.210 nan 0.000 0.413 779 Q N 0.080 119.950 119.800 0.115 0.000 2.172 779 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 779 Q C 2.465 178.562 176.000 0.162 0.000 0.964 779 Q CA 1.101 56.981 55.803 0.127 0.000 0.855 779 Q CB -0.574 28.227 28.738 0.105 0.000 0.918 779 Q HN 0.385 nan 8.270 nan 0.000 0.444 780 V N 0.478 120.477 119.914 0.142 0.000 2.407 780 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 780 V C 2.412 178.704 176.094 0.330 0.000 1.055 780 V CA 1.271 63.686 62.300 0.192 0.000 1.049 780 V CB -0.512 31.394 31.823 0.139 0.000 0.662 780 V HN 0.095 nan 8.190 nan 0.000 0.455 781 V N -0.416 119.638 119.914 0.233 0.000 2.427 781 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 781 V C 2.406 178.625 176.094 0.208 0.000 1.051 781 V CA 1.855 64.284 62.300 0.216 0.000 1.048 781 V CB -0.631 31.285 31.823 0.155 0.000 0.666 781 V HN 0.537 nan 8.190 nan 0.000 0.456 782 K N -1.160 119.358 120.400 0.198 0.000 2.097 782 K HA -0.250 4.069 4.320 -0.001 0.000 0.206 782 K C 1.944 178.673 176.600 0.216 0.000 1.049 782 K CA 2.011 58.403 56.287 0.176 0.000 0.933 782 K CB -0.297 32.297 32.500 0.157 0.000 0.717 782 K HN 0.661 nan 8.250 nan 0.000 0.442 783 W N 1.549 122.877 121.300 0.047 0.000 2.379 783 W HA -0.174 4.486 4.660 -0.001 0.000 0.307 783 W C 2.103 178.625 176.519 0.004 0.000 1.200 783 W CA 1.885 59.244 57.345 0.022 0.000 1.297 783 W CB -0.397 29.065 29.460 0.004 0.000 1.140 783 W HN 0.031 nan 8.180 nan 0.000 0.507 784 A N 0.874 123.711 122.820 0.027 0.000 1.978 784 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 784 A C 1.939 179.501 177.584 -0.037 0.000 1.170 784 A CA 2.012 53.875 52.037 -0.290 0.000 0.636 784 A CB -0.736 18.264 19.000 0.001 0.000 0.810 784 A HN 0.446 nan 8.150 nan 0.000 0.448 785 K N -0.395 120.041 120.400 0.060 0.000 2.103 785 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 785 K C 1.336 177.949 176.600 0.021 0.000 1.048 785 K CA 1.699 58.032 56.287 0.077 0.000 0.930 785 K CB -0.297 32.248 32.500 0.076 0.000 0.716 785 K HN 0.574 nan 8.250 nan 0.000 0.444 786 V N -0.727 119.160 119.914 -0.045 0.000 3.271 786 V HA 0.205 4.325 4.120 -0.001 0.000 0.327 786 V C 0.093 176.101 176.094 -0.144 0.000 1.389 786 V CA -0.629 61.637 62.300 -0.056 0.000 1.156 786 V CB -0.377 31.439 31.823 -0.012 0.000 1.103 786 V HN 0.020 nan 8.190 nan 0.000 0.453 787 L N 3.123 124.177 121.223 -0.282 0.000 2.369 787 L HA 0.561 4.901 4.340 -0.001 0.000 0.279 787 L C -2.388 174.418 176.870 -0.108 0.000 1.108 787 L CA -1.692 52.913 54.840 -0.392 0.000 0.852 787 L CB 0.307 41.879 42.059 -0.812 0.000 1.169 787 L HN 0.074 nan 8.230 nan 0.000 0.452 788 P HA 0.162 nan 4.420 nan 0.000 0.258 788 P C 0.696 178.077 177.300 0.135 0.000 1.172 788 P CA 1.219 64.353 63.100 0.057 0.000 0.762 788 P CB 0.509 32.245 31.700 0.059 0.000 0.764 789 G N 2.801 111.661 108.800 0.100 0.000 2.284 789 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.230 789 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.230 789 G C 0.943 175.943 174.900 0.166 0.000 1.021 789 G CA 0.074 45.249 45.100 0.125 0.000 0.619 789 G HN 0.456 nan 8.290 nan 0.000 0.510 790 F N 2.757 122.687 119.950 -0.035 0.000 2.171 790 F HA 0.160 4.687 4.527 -0.001 0.000 0.300 790 F C 2.902 178.684 175.800 -0.031 0.000 1.090 790 F CA 2.910 60.876 58.000 -0.056 0.000 1.293 790 F CB -0.466 38.452 39.000 -0.137 0.000 1.013 790 F HN 0.449 nan 8.300 nan 0.000 0.486 791 K N -0.027 120.384 120.400 0.018 0.000 2.362 791 K HA -0.107 4.213 4.320 -0.001 0.000 0.200 791 K C 1.601 178.156 176.600 -0.075 0.000 1.046 791 K CA 1.588 57.839 56.287 -0.060 0.000 0.952 791 K CB -1.144 31.349 32.500 -0.011 0.000 0.753 791 K HN 0.388 nan 8.250 nan 0.000 0.466 792 N N 0.101 118.774 118.700 -0.044 0.000 2.457 792 N HA 0.065 4.805 4.740 -0.001 0.000 0.180 792 N C 0.356 175.831 175.510 -0.058 0.000 1.050 792 N CA 0.282 53.311 53.050 -0.035 0.000 0.906 792 N CB -0.104 38.380 38.487 -0.005 0.000 0.968 792 N HN 0.459 nan 8.380 nan 0.000 0.445 793 L N 1.577 122.732 121.223 -0.114 0.000 2.418 793 L HA 0.311 4.650 4.340 -0.001 0.000 0.265 793 L C -2.021 174.760 176.870 -0.149 0.000 1.143 793 L CA -1.763 53.004 54.840 -0.122 0.000 0.809 793 L CB 0.328 42.284 42.059 -0.171 0.000 1.124 793 L HN -0.257 nan 8.230 nan 0.000 0.456 794 P HA -0.090 nan 4.420 nan 0.000 0.265 794 P C 0.493 177.719 177.300 -0.124 0.000 1.187 794 P CA -0.160 62.888 63.100 -0.087 0.000 0.766 794 P CB 0.556 32.221 31.700 -0.058 0.000 0.820 795 L N 4.742 125.905 121.223 -0.101 0.000 2.013 795 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 795 L C 2.487 179.308 176.870 -0.082 0.000 1.073 795 L CA 2.809 57.587 54.840 -0.102 0.000 0.753 795 L CB -1.745 40.278 42.059 -0.060 0.000 0.890 795 L HN 0.496 nan 8.230 nan 0.000 0.432 796 E N -0.813 119.354 120.200 -0.054 0.000 2.118 796 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 796 E C 1.859 178.441 176.600 -0.031 0.000 0.992 796 E CA 1.745 58.127 56.400 -0.030 0.000 0.804 796 E CB -1.057 28.628 29.700 -0.024 0.000 0.741 796 E HN 0.698 nan 8.360 nan 0.000 0.458 797 D N -0.150 120.211 120.400 -0.065 0.000 2.183 797 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 797 D C 2.200 178.462 176.300 -0.062 0.000 0.969 797 D CA 1.160 55.122 54.000 -0.064 0.000 0.842 797 D CB -0.270 40.487 40.800 -0.072 0.000 0.957 797 D HN 0.617 nan 8.370 nan 0.000 0.484 798 Q N 0.099 119.780 119.800 -0.198 0.000 2.050 798 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 798 Q C 2.400 178.462 176.000 0.102 0.000 0.980 798 Q CA 0.817 56.434 55.803 -0.310 0.000 0.840 798 Q CB -0.017 28.362 28.738 -0.598 0.000 0.898 798 Q HN 0.325 nan 8.270 nan 0.000 0.424 799 I N 0.332 120.936 120.570 0.057 0.000 2.226 799 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 799 I C 2.256 178.470 176.117 0.162 0.000 1.100 799 I CA 1.214 62.581 61.300 0.111 0.000 1.374 799 I CB -0.433 37.604 38.000 0.061 0.000 1.057 799 I HN 0.206 nan 8.210 nan 0.000 0.413 800 T N 1.339 115.983 114.554 0.150 0.000 2.684 800 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 800 T C 1.945 176.847 174.700 0.337 0.000 1.036 800 T CA 1.406 63.647 62.100 0.236 0.000 1.148 800 T CB -0.370 68.565 68.868 0.111 0.000 0.863 800 T HN 0.231 nan 8.240 nan 0.000 0.436 801 L N 0.127 121.504 121.223 0.256 0.000 2.083 801 L HA -0.025 4.315 4.340 -0.001 0.000 0.209 801 L C 2.465 179.538 176.870 0.338 0.000 1.083 801 L CA 1.108 56.123 54.840 0.291 0.000 0.752 801 L CB -0.539 41.739 42.059 0.364 0.000 0.899 801 L HN 0.262 nan 8.230 nan 0.000 0.433 802 I N -0.586 120.192 120.570 0.346 0.000 2.226 802 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 802 I C 2.589 178.889 176.117 0.306 0.000 1.100 802 I CA 1.382 62.865 61.300 0.304 0.000 1.374 802 I CB -0.188 37.982 38.000 0.283 0.000 1.057 802 I HN 0.352 nan 8.210 nan 0.000 0.413 803 Q N -0.535 119.426 119.800 0.269 0.000 2.119 803 Q HA -0.199 4.141 4.340 -0.001 0.000 0.201 803 Q C 1.988 178.164 176.000 0.293 0.000 0.972 803 Q CA 1.553 57.476 55.803 0.199 0.000 0.847 803 Q CB -0.087 28.700 28.738 0.082 0.000 0.903 803 Q HN 0.510 nan 8.270 nan 0.000 0.433 804 Y N -0.294 120.143 120.300 0.228 0.000 2.395 804 Y HA -0.078 4.472 4.550 -0.001 0.000 0.293 804 Y C 2.436 178.456 175.900 0.200 0.000 1.123 804 Y CA 1.157 59.383 58.100 0.211 0.000 1.227 804 Y CB 0.298 38.831 38.460 0.122 0.000 1.012 804 Y HN 0.131 nan 8.280 nan 0.000 0.552 805 S N -0.398 115.509 115.700 0.345 0.000 2.524 805 S HA -0.065 4.404 4.470 -0.001 0.000 0.215 805 S C 1.743 176.424 174.600 0.134 0.000 0.986 805 S CA -0.229 58.084 58.200 0.187 0.000 0.911 805 S CB -0.921 62.371 63.200 0.154 0.000 0.805 805 S HN 0.633 nan 8.310 nan 0.000 0.501 806 W N 1.833 123.183 121.300 0.084 0.000 2.304 806 W HA -0.228 4.432 4.660 -0.000 0.000 0.315 806 W C 1.584 178.132 176.519 0.049 0.000 1.233 806 W CA 1.401 58.784 57.345 0.064 0.000 1.261 806 W CB -1.200 28.302 29.460 0.069 0.000 1.150 806 W HN 0.436 nan 8.180 nan 0.000 0.494 807 M N 2.343 121.257 119.600 -1.144 0.000 2.175 807 M HA -0.133 4.347 4.480 -0.001 0.000 0.264 807 M C 2.229 178.282 176.300 -0.411 0.000 1.063 807 M CA 2.577 57.259 55.300 -1.029 0.000 1.119 807 M CB -0.686 31.242 32.600 -1.120 0.000 1.377 807 M HN -0.043 nan 8.290 nan 0.000 0.415 808 S N 0.347 115.886 115.700 -0.269 0.000 2.368 808 S HA -0.055 4.414 4.470 -0.001 0.000 0.224 808 S C 1.832 176.382 174.600 -0.084 0.000 1.029 808 S CA 1.443 59.548 58.200 -0.157 0.000 0.988 808 S CB -0.585 62.517 63.200 -0.163 0.000 0.838 808 S HN 0.539 nan 8.310 nan 0.000 0.462 809 L N 1.113 122.296 121.223 -0.068 0.000 2.017 809 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 809 L C 2.283 179.171 176.870 0.030 0.000 1.073 809 L CA 1.119 55.941 54.840 -0.031 0.000 0.745 809 L CB -0.693 41.340 42.059 -0.042 0.000 0.894 809 L HN 0.281 nan 8.230 nan 0.000 0.432 810 L N -0.345 120.888 121.223 0.017 0.000 2.093 810 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 810 L C 2.905 179.796 176.870 0.036 0.000 1.085 810 L CA 1.471 56.340 54.840 0.048 0.000 0.755 810 L CB -0.652 41.456 42.059 0.082 0.000 0.904 810 L HN 0.403 nan 8.230 nan 0.000 0.435 811 S N -0.346 115.349 115.700 -0.008 0.000 2.387 811 S HA -0.181 4.289 4.470 -0.001 0.000 0.226 811 S C 1.952 176.590 174.600 0.064 0.000 1.026 811 S CA 0.567 58.755 58.200 -0.020 0.000 0.972 811 S CB -0.745 62.414 63.200 -0.069 0.000 0.814 811 S HN 0.309 nan 8.310 nan 0.000 0.477 812 F N 3.024 122.967 119.950 -0.012 0.000 2.146 812 F HA 0.158 4.684 4.527 -0.001 0.000 0.298 812 F C 2.607 178.568 175.800 0.269 0.000 1.096 812 F CA 0.726 58.794 58.000 0.115 0.000 1.275 812 F CB -0.905 38.153 39.000 0.096 0.000 1.008 812 F HN 0.290 nan 8.300 nan 0.000 0.480 813 A N 0.030 123.049 122.820 0.331 0.000 1.933 813 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 813 A C 2.093 179.781 177.584 0.174 0.000 1.175 813 A CA 1.618 53.846 52.037 0.318 0.000 0.628 813 A CB -1.202 17.934 19.000 0.227 0.000 0.814 813 A HN 0.492 nan 8.150 nan 0.000 0.444 814 L N -0.062 121.187 121.223 0.042 0.000 2.046 814 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 814 L C 2.388 179.170 176.870 -0.146 0.000 1.077 814 L CA 2.709 57.486 54.840 -0.106 0.000 0.747 814 L CB -0.726 41.174 42.059 -0.264 0.000 0.896 814 L HN 0.248 nan 8.230 nan 0.000 0.432 815 S N -0.836 114.756 115.700 -0.180 0.000 2.382 815 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 815 S C 1.556 176.055 174.600 -0.168 0.000 1.027 815 S CA 1.274 59.269 58.200 -0.342 0.000 0.991 815 S CB -0.703 62.075 63.200 -0.702 0.000 0.823 815 S HN 0.714 nan 8.310 nan 0.000 0.469 816 W N 2.857 124.093 121.300 -0.107 0.000 2.354 816 W HA -0.137 4.523 4.660 -0.001 0.000 0.315 816 W C 2.023 178.499 176.519 -0.072 0.000 1.206 816 W CA 1.244 58.545 57.345 -0.075 0.000 1.290 816 W CB -0.335 28.740 29.460 -0.641 0.000 1.152 816 W HN 0.258 nan 8.180 nan 0.000 0.489 817 R N 0.258 120.715 120.500 -0.072 0.000 2.096 817 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 817 R C 2.474 178.659 176.300 -0.192 0.000 1.127 817 R CA 1.937 57.982 56.100 -0.092 0.000 0.968 817 R CB -0.736 29.651 30.300 0.145 0.000 0.861 817 R HN 0.061 nan 8.270 nan 0.000 0.440 818 S N 0.457 116.089 115.700 -0.115 0.000 2.359 818 S HA -0.204 4.265 4.470 -0.001 0.000 0.224 818 S C 1.622 176.145 174.600 -0.129 0.000 1.035 818 S CA 1.392 59.547 58.200 -0.076 0.000 1.018 818 S CB -0.451 62.694 63.200 -0.093 0.000 0.876 818 S HN 0.391 nan 8.310 nan 0.000 0.448 819 Y N 2.857 122.945 120.300 -0.354 0.000 2.114 819 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 819 Y C 2.549 178.137 175.900 -0.520 0.000 1.143 819 Y CA 2.022 59.886 58.100 -0.393 0.000 1.135 819 Y CB -1.002 37.256 38.460 -0.337 0.000 0.980 819 Y HN 0.203 nan 8.280 nan 0.000 0.499 820 K N -0.469 119.375 120.400 -0.927 0.000 2.103 820 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 820 K C 1.973 178.055 176.600 -0.863 0.000 1.052 820 K CA 1.794 57.426 56.287 -1.091 0.000 0.945 820 K CB -1.203 30.552 32.500 -1.241 0.000 0.722 820 K HN 0.709 nan 8.250 nan 0.000 0.443 821 H N -0.439 118.280 119.070 -0.584 0.000 2.547 821 H HA 0.033 4.588 4.556 -0.001 0.000 0.272 821 H C 1.268 176.427 175.328 -0.281 0.000 0.971 821 H CA 1.773 57.497 56.048 -0.540 0.000 1.245 821 H CB 0.821 29.895 29.762 -1.147 0.000 1.440 821 H HN 0.631 nan 8.280 nan 0.000 0.540 822 T N -2.540 111.943 114.554 -0.118 0.000 3.275 822 T HA 0.071 4.420 4.350 -0.001 0.000 0.298 822 T C 0.122 174.764 174.700 -0.097 0.000 0.988 822 T CA -0.479 61.623 62.100 0.005 0.000 0.936 822 T CB -0.004 68.993 68.868 0.214 0.000 1.159 822 T HN 0.037 nan 8.240 nan 0.000 0.519 823 N N 1.594 120.193 118.700 -0.168 0.000 2.721 823 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 823 N C 0.205 175.663 175.510 -0.087 0.000 1.072 823 N CA 1.179 54.145 53.050 -0.141 0.000 0.710 823 N CB -2.001 36.411 38.487 -0.126 0.000 0.993 823 N HN 0.681 nan 8.380 nan 0.000 0.547 824 S N -4.062 111.594 115.700 -0.073 0.000 3.587 824 S HA -0.304 4.166 4.470 -0.001 0.000 0.337 824 S C 1.504 176.076 174.600 -0.047 0.000 1.119 824 S CA 1.656 59.817 58.200 -0.064 0.000 0.976 824 S CB -1.689 61.446 63.200 -0.109 0.000 0.922 824 S HN 0.930 nan 8.310 nan 0.000 0.503 825 Q N -1.272 118.400 119.800 -0.215 0.000 2.339 825 Q HA 0.576 4.916 4.340 -0.001 0.000 0.205 825 Q C 0.490 176.026 176.000 -0.772 0.000 0.925 825 Q CA 1.125 56.609 55.803 -0.531 0.000 0.898 825 Q CB 0.118 28.336 28.738 -0.866 0.000 1.013 825 Q HN 0.612 nan 8.270 nan 0.000 0.504 826 F N -1.874 118.093 119.950 0.030 0.000 2.691 826 F HA 0.660 5.187 4.527 -0.000 0.000 0.334 826 F C -0.371 175.428 175.800 -0.003 0.000 1.107 826 F CA -1.928 56.070 58.000 -0.003 0.000 0.991 826 F CB 1.706 40.732 39.000 0.043 0.000 1.400 826 F HN -0.022 nan 8.300 nan 0.000 0.503 827 L N 1.554 122.893 121.223 0.192 0.000 2.264 827 L HA 0.271 4.611 4.340 -0.001 0.000 0.287 827 L C -1.216 175.598 176.870 -0.093 0.000 1.039 827 L CA -0.624 54.160 54.840 -0.093 0.000 0.829 827 L CB 0.689 42.569 42.059 -0.297 0.000 1.211 827 L HN 0.546 nan 8.230 nan 0.000 0.427 828 Y N 3.734 123.909 120.300 -0.208 0.000 2.636 828 Y HA 0.130 4.680 4.550 -0.001 0.000 0.334 828 Y C 0.792 176.554 175.900 -0.231 0.000 1.286 828 Y CA -0.084 57.930 58.100 -0.143 0.000 1.688 828 Y CB -0.056 38.356 38.460 -0.080 0.000 1.662 828 Y HN 0.503 nan 8.280 nan 0.000 0.465 829 F N 2.524 122.337 119.950 -0.228 0.000 2.134 829 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 829 F C 1.478 177.128 175.800 -0.249 0.000 1.097 829 F CA 1.373 59.227 58.000 -0.245 0.000 1.264 829 F CB -0.051 38.730 39.000 -0.364 0.000 1.001 829 F HN 0.444 nan 8.300 nan 0.000 0.479 830 A N -1.947 120.703 122.820 -0.283 0.000 2.610 830 A HA 0.473 4.793 4.320 -0.001 0.000 0.291 830 A C -2.154 174.929 177.584 -0.836 0.000 1.086 830 A CA -1.022 50.759 52.037 -0.426 0.000 0.677 830 A CB 0.238 19.103 19.000 -0.225 0.000 1.278 830 A HN -0.161 nan 8.150 nan 0.000 0.414 831 P HA -0.120 nan 4.420 nan 0.000 0.218 831 P C 0.387 177.482 177.300 -0.341 0.000 1.148 831 P CA 1.862 64.587 63.100 -0.625 0.000 0.822 831 P CB 0.080 31.481 31.700 -0.499 0.000 0.784 832 D N -1.802 118.479 120.400 -0.198 0.000 2.342 832 D HA 0.103 4.742 4.640 -0.001 0.000 0.221 832 D C 0.071 176.352 176.300 -0.031 0.000 1.101 832 D CA -0.051 53.958 54.000 0.015 0.000 0.837 832 D CB -0.177 40.752 40.800 0.214 0.000 0.938 832 D HN 0.092 nan 8.370 nan 0.000 0.508 833 L N 0.901 122.007 121.223 -0.196 0.000 2.595 833 L HA 0.314 4.653 4.340 -0.001 0.000 0.259 833 L C -1.793 174.989 176.870 -0.146 0.000 1.033 833 L CA -0.730 53.982 54.840 -0.213 0.000 0.901 833 L CB 1.655 43.605 42.059 -0.181 0.000 1.151 833 L HN -0.200 nan 8.230 nan 0.000 0.453 834 V N 4.527 124.370 119.914 -0.118 0.000 2.384 834 V HA 0.489 4.608 4.120 -0.001 0.000 0.287 834 V C -0.316 175.874 176.094 0.160 0.000 1.020 834 V CA -0.462 61.817 62.300 -0.036 0.000 0.850 834 V CB 1.463 33.194 31.823 -0.154 0.000 0.987 834 V HN 0.381 nan 8.190 nan 0.000 0.436 835 F N 5.295 125.253 119.950 0.014 0.000 2.404 835 F HA 0.474 5.001 4.527 -0.001 0.000 0.345 835 F C 0.681 176.497 175.800 0.027 0.000 1.110 835 F CA -1.108 56.903 58.000 0.019 0.000 1.130 835 F CB 1.243 40.345 39.000 0.170 0.000 1.129 835 F HN 0.698 nan 8.300 nan 0.000 0.500 836 N N 1.768 120.512 118.700 0.073 0.000 2.563 836 N HA 0.189 4.928 4.740 -0.001 0.000 0.288 836 N C 0.643 176.207 175.510 0.090 0.000 1.246 836 N CA -0.566 52.570 53.050 0.144 0.000 0.946 836 N CB 0.382 38.877 38.487 0.012 0.000 1.213 836 N HN 0.382 nan 8.380 nan 0.000 0.578 837 E N 0.089 120.352 120.200 0.106 0.000 2.097 837 E HA -0.271 4.078 4.350 -0.001 0.000 0.196 837 E C 1.189 177.829 176.600 0.066 0.000 1.000 837 E CA 1.306 57.753 56.400 0.079 0.000 0.804 837 E CB -0.115 29.667 29.700 0.135 0.000 0.740 837 E HN 0.805 nan 8.360 nan 0.000 0.454 838 E N 1.027 121.271 120.200 0.074 0.000 2.038 838 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 838 E C 1.981 178.546 176.600 -0.058 0.000 1.000 838 E CA 1.219 57.657 56.400 0.063 0.000 0.803 838 E CB 0.128 29.829 29.700 0.001 0.000 0.750 838 E HN 0.076 nan 8.360 nan 0.000 0.448 839 K N -0.195 120.057 120.400 -0.248 0.000 2.147 839 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 839 K C 2.239 178.531 176.600 -0.513 0.000 1.049 839 K CA 1.349 57.275 56.287 -0.603 0.000 0.936 839 K CB -0.144 31.599 32.500 -1.262 0.000 0.722 839 K HN 0.293 nan 8.250 nan 0.000 0.446 840 M N -0.027 119.469 119.600 -0.174 0.000 2.080 840 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 840 M C 2.062 178.443 176.300 0.135 0.000 1.068 840 M CA 1.489 56.852 55.300 0.106 0.000 1.109 840 M CB -0.413 32.249 32.600 0.103 0.000 1.342 840 M HN 0.209 nan 8.290 nan 0.000 0.405 841 H N 0.177 119.351 119.070 0.173 0.000 2.321 841 H HA -0.127 4.429 4.556 -0.001 0.000 0.300 841 H C 2.038 177.378 175.328 0.020 0.000 1.087 841 H CA 1.542 57.618 56.048 0.048 0.000 1.319 841 H CB -0.549 29.149 29.762 -0.107 0.000 1.379 841 H HN 0.537 nan 8.280 nan 0.000 0.501 842 Q N 0.484 120.334 119.800 0.083 0.000 2.226 842 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 842 Q C 2.380 178.402 176.000 0.036 0.000 0.975 842 Q CA 1.495 57.311 55.803 0.021 0.000 0.866 842 Q CB -0.030 28.674 28.738 -0.056 0.000 0.915 842 Q HN 0.432 nan 8.270 nan 0.000 0.440 843 S N -0.178 115.547 115.700 0.043 0.000 2.474 843 S HA 0.075 4.545 4.470 -0.001 0.000 0.235 843 S C 1.395 176.095 174.600 0.166 0.000 0.997 843 S CA 0.472 58.739 58.200 0.113 0.000 0.949 843 S CB -0.015 63.315 63.200 0.216 0.000 0.766 843 S HN 0.428 nan 8.310 nan 0.000 0.517 844 A N 0.000 122.926 122.820 0.176 0.000 2.899 844 A HA -0.197 4.123 4.320 -0.001 0.000 0.257 844 A C 0.813 178.546 177.584 0.249 0.000 1.335 844 A CA 1.415 53.592 52.037 0.233 0.000 0.924 844 A CB -2.467 16.695 19.000 0.269 0.000 1.105 844 A HN 0.652 nan 8.150 nan 0.000 0.765 845 M N -1.643 118.009 119.600 0.087 0.000 2.809 845 M HA 0.271 4.751 4.480 -0.001 0.000 0.388 845 M C 0.826 177.093 176.300 -0.054 0.000 1.248 845 M CA -0.099 55.078 55.300 -0.206 0.000 0.885 845 M CB 0.186 32.581 32.600 -0.342 0.000 1.386 845 M HN 0.526 nan 8.290 nan 0.000 0.509 846 Y N 1.081 121.360 120.300 -0.035 0.000 2.097 846 Y HA -0.310 4.240 4.550 -0.001 0.000 0.282 846 Y C 2.108 177.975 175.900 -0.056 0.000 1.152 846 Y CA 2.639 60.706 58.100 -0.056 0.000 1.136 846 Y CB 0.220 38.664 38.460 -0.028 0.000 0.975 846 Y HN 0.432 nan 8.280 nan 0.000 0.498 847 E N -0.044 120.134 120.200 -0.037 0.000 2.110 847 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 847 E C 2.116 178.611 176.600 -0.175 0.000 0.988 847 E CA 1.347 57.680 56.400 -0.112 0.000 0.804 847 E CB -0.258 29.460 29.700 0.031 0.000 0.745 847 E HN 0.585 nan 8.360 nan 0.000 0.458 848 L N 0.013 121.134 121.223 -0.170 0.000 2.056 848 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 848 L C 2.704 179.468 176.870 -0.177 0.000 1.078 848 L CA 0.784 55.517 54.840 -0.178 0.000 0.749 848 L CB -0.358 41.547 42.059 -0.256 0.000 0.901 848 L HN 0.372 nan 8.230 nan 0.000 0.433 849 C N -0.613 118.571 119.300 -0.193 0.000 2.413 849 C HA -0.156 4.304 4.460 -0.001 0.000 0.276 849 C C 2.892 177.761 174.990 -0.201 0.000 1.248 849 C CA 0.465 59.392 59.018 -0.153 0.000 1.742 849 C CB -0.726 26.955 27.740 -0.099 0.000 2.017 849 C HN 0.533 nan 8.230 nan 0.000 0.481 850 Q N 0.371 119.969 119.800 -0.338 0.000 2.124 850 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 850 Q C 2.462 178.388 176.000 -0.125 0.000 0.977 850 Q CA 2.016 57.669 55.803 -0.250 0.000 0.850 850 Q CB -0.937 27.593 28.738 -0.348 0.000 0.901 850 Q HN 0.776 nan 8.270 nan 0.000 0.429 851 G N 0.407 109.124 108.800 -0.139 0.000 2.418 851 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 851 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 851 G C 1.500 176.323 174.900 -0.128 0.000 1.158 851 G CA 0.669 45.702 45.100 -0.112 0.000 0.771 851 G HN 0.249 nan 8.290 nan 0.000 0.545 852 M N -0.466 119.053 119.600 -0.135 0.000 2.254 852 M HA 0.004 4.483 4.480 -0.001 0.000 0.265 852 M C 2.271 178.456 176.300 -0.192 0.000 1.066 852 M CA 0.948 56.147 55.300 -0.168 0.000 1.123 852 M CB -0.403 32.092 32.600 -0.175 0.000 1.388 852 M HN 0.372 nan 8.290 nan 0.000 0.425 853 H N 0.342 119.269 119.070 -0.237 0.000 2.389 853 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 853 H C 1.835 177.020 175.328 -0.238 0.000 1.081 853 H CA 1.213 57.120 56.048 -0.234 0.000 1.345 853 H CB 0.333 29.979 29.762 -0.193 0.000 1.393 853 H HN 0.330 nan 8.280 nan 0.000 0.520 854 Q N 0.440 120.057 119.800 -0.305 0.000 2.124 854 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 854 Q C 2.535 178.324 176.000 -0.350 0.000 0.977 854 Q CA 0.621 56.232 55.803 -0.320 0.000 0.850 854 Q CB -0.074 28.557 28.738 -0.178 0.000 0.901 854 Q HN 0.539 nan 8.270 nan 0.000 0.429 855 I N 0.604 120.961 120.570 -0.356 0.000 2.226 855 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 855 I C 2.149 177.771 176.117 -0.825 0.000 1.100 855 I CA 1.058 62.081 61.300 -0.462 0.000 1.374 855 I CB -1.272 36.484 38.000 -0.406 0.000 1.057 855 I HN 0.062 nan 8.210 nan 0.000 0.413 856 S N 1.163 116.400 115.700 -0.771 0.000 2.370 856 S HA -0.134 4.336 4.470 -0.001 0.000 0.226 856 S C 2.127 176.388 174.600 -0.565 0.000 1.033 856 S CA 1.160 58.894 58.200 -0.778 0.000 1.011 856 S CB -0.443 62.482 63.200 -0.459 0.000 0.852 856 S HN 0.380 nan 8.310 nan 0.000 0.457 857 L N 1.255 122.165 121.223 -0.522 0.000 2.131 857 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 857 L C 2.806 179.524 176.870 -0.254 0.000 1.092 857 L CA 0.934 55.552 54.840 -0.370 0.000 0.759 857 L CB -0.462 41.358 42.059 -0.399 0.000 0.903 857 L HN 0.276 nan 8.230 nan 0.000 0.435 858 Q N -0.387 119.256 119.800 -0.262 0.000 2.170 858 Q HA -0.148 4.192 4.340 -0.001 0.000 0.203 858 Q C 2.254 178.239 176.000 -0.025 0.000 0.976 858 Q CA 1.584 57.316 55.803 -0.119 0.000 0.858 858 Q CB -0.254 28.440 28.738 -0.073 0.000 0.907 858 Q HN 0.560 nan 8.270 nan 0.000 0.433 859 F N -0.238 119.459 119.950 -0.422 0.000 2.171 859 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 859 F C 2.348 177.698 175.800 -0.749 0.000 1.090 859 F CA 0.322 57.881 58.000 -0.736 0.000 1.293 859 F CB 0.081 38.329 39.000 -1.253 0.000 1.013 859 F HN -0.086 nan 8.300 nan 0.000 0.486 860 V N 0.379 120.142 119.914 -0.252 0.000 2.323 860 V HA -0.280 3.840 4.120 -0.001 0.000 0.244 860 V C 2.778 178.862 176.094 -0.016 0.000 1.041 860 V CA 2.277 64.568 62.300 -0.014 0.000 1.025 860 V CB -1.201 30.636 31.823 0.023 0.000 0.656 860 V HN 0.340 nan 8.190 nan 0.000 0.451 861 R N 0.139 120.611 120.500 -0.048 0.000 2.091 861 R HA -0.057 4.283 4.340 -0.001 0.000 0.238 861 R C 2.021 178.312 176.300 -0.015 0.000 1.136 861 R CA 2.092 58.175 56.100 -0.028 0.000 0.959 861 R CB -1.263 29.015 30.300 -0.036 0.000 0.856 861 R HN 0.614 nan 8.270 nan 0.000 0.437 862 L N -0.043 121.163 121.223 -0.028 0.000 2.558 862 L HA 0.060 4.400 4.340 -0.001 0.000 0.225 862 L C 0.138 177.000 176.870 -0.013 0.000 1.128 862 L CA -0.146 54.682 54.840 -0.020 0.000 0.868 862 L CB 0.074 42.114 42.059 -0.031 0.000 1.006 862 L HN 0.379 nan 8.230 nan 0.000 0.454 863 Q N 0.918 120.718 119.800 0.000 0.000 2.452 863 Q HA -0.208 4.132 4.340 -0.001 0.000 0.318 863 Q C -0.168 175.880 176.000 0.081 0.000 1.386 863 Q CA 0.533 56.390 55.803 0.088 0.000 0.872 863 Q CB -1.742 27.043 28.738 0.078 0.000 1.151 863 Q HN 0.300 nan 8.270 nan 0.000 0.417 864 L N 0.946 122.142 121.223 -0.044 0.000 2.525 864 L HA 0.068 4.408 4.340 -0.001 0.000 0.278 864 L C 1.039 178.055 176.870 0.244 0.000 1.218 864 L CA 1.223 56.033 54.840 -0.050 0.000 0.878 864 L CB 0.710 42.509 42.059 -0.433 0.000 1.127 864 L HN 0.386 nan 8.230 nan 0.000 0.492 865 T N 1.307 115.974 114.554 0.189 0.000 2.927 865 T HA 0.228 4.578 4.350 -0.001 0.000 0.281 865 T C 0.888 175.761 174.700 0.288 0.000 0.998 865 T CA -0.223 62.045 62.100 0.281 0.000 1.019 865 T CB 0.562 69.525 68.868 0.159 0.000 1.061 865 T HN 0.535 nan 8.240 nan 0.000 0.518 866 F N 1.239 121.308 119.950 0.198 0.000 2.171 866 F HA -0.012 4.514 4.527 -0.001 0.000 0.300 866 F C 2.143 177.892 175.800 -0.086 0.000 1.090 866 F CA 1.560 59.523 58.000 -0.061 0.000 1.293 866 F CB -0.196 38.858 39.000 0.089 0.000 1.013 866 F HN 0.646 nan 8.300 nan 0.000 0.486 867 E N 0.724 120.931 120.200 0.011 0.000 2.051 867 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 867 E C 2.033 178.534 176.600 -0.166 0.000 0.991 867 E CA 1.889 58.236 56.400 -0.089 0.000 0.799 867 E CB -0.471 29.247 29.700 0.031 0.000 0.748 867 E HN 0.544 nan 8.360 nan 0.000 0.449 868 E N -0.508 119.631 120.200 -0.101 0.000 2.077 868 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 868 E C 1.951 178.451 176.600 -0.166 0.000 0.989 868 E CA 1.161 57.498 56.400 -0.105 0.000 0.800 868 E CB -0.296 29.366 29.700 -0.064 0.000 0.746 868 E HN 0.330 nan 8.360 nan 0.000 0.452 869 Y N 1.916 121.971 120.300 -0.409 0.000 2.128 869 Y HA -0.278 4.272 4.550 -0.001 0.000 0.284 869 Y C 2.589 178.218 175.900 -0.451 0.000 1.154 869 Y CA 2.225 60.017 58.100 -0.513 0.000 1.149 869 Y CB -0.772 36.982 38.460 -1.176 0.000 0.976 869 Y HN 0.082 nan 8.280 nan 0.000 0.505 870 T N -1.397 112.674 114.554 -0.804 0.000 2.788 870 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 870 T C 1.964 176.418 174.700 -0.409 0.000 1.044 870 T CA 1.816 63.468 62.100 -0.747 0.000 1.139 870 T CB -0.919 67.579 68.868 -0.617 0.000 0.867 870 T HN 0.463 nan 8.240 nan 0.000 0.454 871 I N 0.726 121.135 120.570 -0.268 0.000 2.252 871 I HA -0.081 4.089 4.170 -0.001 0.000 0.245 871 I C 2.828 178.831 176.117 -0.191 0.000 1.102 871 I CA 1.371 62.596 61.300 -0.124 0.000 1.385 871 I CB -0.394 37.586 38.000 -0.034 0.000 1.064 871 I HN 0.199 nan 8.210 nan 0.000 0.414 872 M N 0.258 119.717 119.600 -0.236 0.000 2.213 872 M HA -0.232 4.247 4.480 -0.001 0.000 0.263 872 M C 2.328 178.362 176.300 -0.443 0.000 1.062 872 M CA 1.696 56.821 55.300 -0.291 0.000 1.105 872 M CB -0.319 32.163 32.600 -0.197 0.000 1.385 872 M HN 0.075 nan 8.290 nan 0.000 0.417 873 K N 0.315 120.443 120.400 -0.455 0.000 2.057 873 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 873 K C 1.632 178.071 176.600 -0.268 0.000 1.049 873 K CA 1.290 57.310 56.287 -0.445 0.000 0.931 873 K CB -0.026 32.134 32.500 -0.567 0.000 0.714 873 K HN 0.117 nan 8.250 nan 0.000 0.440 874 V N 1.591 121.367 119.914 -0.230 0.000 2.343 874 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 874 V C 2.253 178.169 176.094 -0.297 0.000 1.051 874 V CA 1.630 63.751 62.300 -0.299 0.000 1.036 874 V CB -0.421 30.959 31.823 -0.739 0.000 0.654 874 V HN 0.332 nan 8.190 nan 0.000 0.451 875 L N -0.780 120.293 121.223 -0.250 0.000 2.079 875 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 875 L C 2.414 179.199 176.870 -0.142 0.000 1.081 875 L CA 1.466 56.222 54.840 -0.140 0.000 0.752 875 L CB -0.518 41.502 42.059 -0.066 0.000 0.896 875 L HN 0.319 nan 8.230 nan 0.000 0.433 876 L N -0.652 120.425 121.223 -0.243 0.000 2.046 876 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 876 L C 2.554 179.360 176.870 -0.105 0.000 1.077 876 L CA 0.793 55.489 54.840 -0.240 0.000 0.747 876 L CB -0.458 41.373 42.059 -0.380 0.000 0.896 876 L HN 0.275 nan 8.230 nan 0.000 0.432 877 L N -0.051 121.126 121.223 -0.078 0.000 2.187 877 L HA -0.153 4.187 4.340 -0.001 0.000 0.213 877 L C 1.510 178.425 176.870 0.075 0.000 1.100 877 L CA 1.744 56.585 54.840 0.003 0.000 0.765 877 L CB -0.196 41.834 42.059 -0.048 0.000 0.904 877 L HN 0.166 nan 8.230 nan 0.000 0.437 878 L N -0.397 120.864 121.223 0.063 0.000 2.984 878 L HA 0.243 4.583 4.340 -0.001 0.000 0.246 878 L C 1.269 178.281 176.870 0.235 0.000 1.268 878 L CA 0.457 55.441 54.840 0.241 0.000 1.054 878 L CB -0.388 41.706 42.059 0.059 0.000 1.393 878 L HN 0.342 nan 8.230 nan 0.000 0.532 879 S N -3.011 112.766 115.700 0.129 0.000 2.540 879 S HA 0.174 4.644 4.470 -0.001 0.000 0.222 879 S C 0.620 175.310 174.600 0.150 0.000 1.008 879 S CA -0.275 57.986 58.200 0.102 0.000 0.939 879 S CB 0.450 63.629 63.200 -0.035 0.000 0.865 879 S HN 0.195 nan 8.310 nan 0.000 0.499 880 T N 3.293 117.909 114.554 0.104 0.000 2.928 880 T HA 0.677 5.026 4.350 -0.001 0.000 0.296 880 T C -0.571 174.022 174.700 -0.178 0.000 1.000 880 T CA -0.688 61.433 62.100 0.035 0.000 0.989 880 T CB 1.523 70.498 68.868 0.179 0.000 1.005 880 T HN 0.484 nan 8.240 nan 0.000 0.442 881 I N 0.107 120.483 120.570 -0.323 0.000 3.042 881 I HA 0.788 4.958 4.170 -0.001 0.000 0.310 881 I C -3.113 172.669 176.117 -0.559 0.000 1.117 881 I CA -3.593 57.370 61.300 -0.562 0.000 1.003 881 I CB 2.265 39.921 38.000 -0.575 0.000 1.228 881 I HN 0.249 nan 8.210 nan 0.000 0.443 882 P HA 0.186 nan 4.420 nan 0.000 0.268 882 P C 0.492 177.691 177.300 -0.167 0.000 1.205 882 P CA 0.040 62.948 63.100 -0.320 0.000 0.771 882 P CB 0.827 32.392 31.700 -0.225 0.000 0.858 883 K N 3.421 123.782 120.400 -0.066 0.000 2.032 883 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 883 K C 1.250 177.819 176.600 -0.053 0.000 1.048 883 K CA 2.398 58.659 56.287 -0.044 0.000 0.927 883 K CB -1.854 30.643 32.500 -0.004 0.000 0.712 883 K HN 0.652 nan 8.250 nan 0.000 0.441 884 D N -0.472 119.901 120.400 -0.044 0.000 2.137 884 D HA 0.137 4.776 4.640 -0.001 0.000 0.193 884 D C 1.256 177.516 176.300 -0.067 0.000 0.993 884 D CA 1.651 55.626 54.000 -0.042 0.000 0.846 884 D CB -0.711 40.071 40.800 -0.030 0.000 0.990 884 D HN 0.816 nan 8.370 nan 0.000 0.448 885 G N -1.250 107.492 108.800 -0.098 0.000 2.350 885 G HA2 0.341 4.300 3.960 -0.001 0.000 0.305 885 G HA3 0.341 4.300 3.960 -0.001 0.000 0.305 885 G C -1.370 173.446 174.900 -0.141 0.000 1.479 885 G CA -0.803 44.221 45.100 -0.127 0.000 0.949 885 G HN 0.167 nan 8.290 nan 0.000 0.651 886 L N 0.401 121.520 121.223 -0.174 0.000 2.454 886 L HA 0.447 4.787 4.340 -0.001 0.000 0.256 886 L C 2.173 178.993 176.870 -0.084 0.000 1.136 886 L CA -0.609 54.138 54.840 -0.155 0.000 0.804 886 L CB 0.992 42.925 42.059 -0.210 0.000 1.181 886 L HN 0.844 nan 8.230 nan 0.000 0.469 887 K N 0.059 120.422 120.400 -0.062 0.000 2.097 887 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 887 K C 0.581 177.165 176.600 -0.026 0.000 1.049 887 K CA 1.147 57.411 56.287 -0.039 0.000 0.933 887 K CB 0.127 32.606 32.500 -0.035 0.000 0.717 887 K HN 0.432 nan 8.250 nan 0.000 0.442 888 S N 0.146 115.836 115.700 -0.017 0.000 2.539 888 S HA 0.146 4.616 4.470 -0.001 0.000 0.235 888 S C -0.052 174.576 174.600 0.047 0.000 1.326 888 S CA -0.760 57.446 58.200 0.010 0.000 1.183 888 S CB 1.349 64.557 63.200 0.013 0.000 1.073 888 S HN 0.276 nan 8.310 nan 0.000 0.480 889 Q N 3.705 123.527 119.800 0.037 0.000 2.167 889 Q HA 0.121 4.461 4.340 -0.001 0.000 0.202 889 Q C 1.981 178.066 176.000 0.143 0.000 0.970 889 Q CA 2.169 58.022 55.803 0.084 0.000 0.855 889 Q CB -0.270 28.491 28.738 0.038 0.000 0.911 889 Q HN 0.858 nan 8.270 nan 0.000 0.438 890 A N -0.053 122.816 122.820 0.081 0.000 1.898 890 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 890 A C 2.247 179.872 177.584 0.067 0.000 1.181 890 A CA 1.647 53.723 52.037 0.064 0.000 0.620 890 A CB -1.069 17.951 19.000 0.034 0.000 0.819 890 A HN 0.455 nan 8.150 nan 0.000 0.442 891 A N -1.032 121.830 122.820 0.070 0.000 1.902 891 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 891 A C 2.080 179.720 177.584 0.093 0.000 1.181 891 A CA 1.609 53.682 52.037 0.060 0.000 0.623 891 A CB -0.742 18.284 19.000 0.044 0.000 0.818 891 A HN 0.751 nan 8.150 nan 0.000 0.443 892 F N 0.718 120.669 119.950 0.002 0.000 2.102 892 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 892 F C 2.254 178.072 175.800 0.029 0.000 1.105 892 F CA 2.080 60.091 58.000 0.019 0.000 1.239 892 F CB -0.052 38.948 39.000 0.000 0.000 0.991 892 F HN 0.175 nan 8.300 nan 0.000 0.474 893 E N 0.643 120.843 120.200 -0.001 0.000 2.110 893 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 893 E C 2.115 178.635 176.600 -0.133 0.000 0.988 893 E CA 1.429 57.760 56.400 -0.115 0.000 0.804 893 E CB -0.530 29.197 29.700 0.044 0.000 0.745 893 E HN 0.695 nan 8.360 nan 0.000 0.458 894 E N 0.494 120.656 120.200 -0.064 0.000 2.031 894 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 894 E C 2.193 178.754 176.600 -0.066 0.000 0.994 894 E CA 1.253 57.623 56.400 -0.049 0.000 0.800 894 E CB -0.132 29.556 29.700 -0.020 0.000 0.752 894 E HN 0.169 nan 8.360 nan 0.000 0.447 895 M N 0.388 119.946 119.600 -0.069 0.000 2.117 895 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 895 M C 2.527 178.824 176.300 -0.006 0.000 1.065 895 M CA 1.665 56.964 55.300 -0.000 0.000 1.114 895 M CB -0.087 32.544 32.600 0.053 0.000 1.361 895 M HN -0.004 nan 8.290 nan 0.000 0.408 896 R N -0.762 119.594 120.500 -0.241 0.000 2.081 896 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 896 R C 1.816 178.082 176.300 -0.058 0.000 1.131 896 R CA 2.264 58.221 56.100 -0.238 0.000 0.960 896 R CB -0.460 29.496 30.300 -0.575 0.000 0.856 896 R HN 0.378 nan 8.270 nan 0.000 0.436 897 T N 0.497 115.007 114.554 -0.074 0.000 2.788 897 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 897 T C 1.366 176.063 174.700 -0.005 0.000 1.044 897 T CA 1.778 63.872 62.100 -0.011 0.000 1.139 897 T CB -0.332 68.523 68.868 -0.021 0.000 0.867 897 T HN 0.485 nan 8.240 nan 0.000 0.454 898 N N -0.280 118.393 118.700 -0.045 0.000 2.120 898 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 898 N C 1.588 176.990 175.510 -0.179 0.000 1.024 898 N CA 1.095 54.068 53.050 -0.128 0.000 0.852 898 N CB -0.180 38.186 38.487 -0.200 0.000 1.003 898 N HN 0.374 nan 8.380 nan 0.000 0.424 899 Y N 1.075 121.348 120.300 -0.045 0.000 2.314 899 Y HA 0.036 4.586 4.550 -0.001 0.000 0.293 899 Y C 2.000 177.901 175.900 0.003 0.000 1.129 899 Y CA 0.610 58.688 58.100 -0.038 0.000 1.201 899 Y CB -0.064 38.358 38.460 -0.062 0.000 0.999 899 Y HN 0.070 nan 8.280 nan 0.000 0.541 900 I N 0.170 120.842 120.570 0.171 0.000 2.286 900 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 900 I C 2.612 178.809 176.117 0.134 0.000 1.115 900 I CA 1.563 62.989 61.300 0.210 0.000 1.392 900 I CB -0.566 37.607 38.000 0.288 0.000 1.065 900 I HN 0.217 nan 8.210 nan 0.000 0.418 901 K N 0.452 120.881 120.400 0.048 0.000 2.057 901 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 901 K C 1.883 178.461 176.600 -0.037 0.000 1.049 901 K CA 1.417 57.695 56.287 -0.015 0.000 0.931 901 K CB -0.743 31.730 32.500 -0.046 0.000 0.714 901 K HN 0.304 nan 8.250 nan 0.000 0.440 902 E N 0.158 120.329 120.200 -0.048 0.000 2.085 902 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 902 E C 2.078 178.672 176.600 -0.011 0.000 0.994 902 E CA 1.297 57.666 56.400 -0.053 0.000 0.801 902 E CB -0.352 29.307 29.700 -0.068 0.000 0.743 902 E HN 0.398 nan 8.360 nan 0.000 0.453 903 L N 1.221 122.467 121.223 0.039 0.000 2.093 903 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 903 L C 2.359 179.268 176.870 0.064 0.000 1.085 903 L CA 1.495 56.368 54.840 0.055 0.000 0.755 903 L CB -0.322 41.787 42.059 0.083 0.000 0.904 903 L HN -0.063 nan 8.230 nan 0.000 0.435 904 R N 0.415 120.934 120.500 0.032 0.000 2.083 904 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 904 R C 2.329 178.510 176.300 -0.198 0.000 1.137 904 R CA 2.083 58.074 56.100 -0.181 0.000 0.951 904 R CB -0.531 29.600 30.300 -0.281 0.000 0.851 904 R HN 0.459 nan 8.270 nan 0.000 0.434 905 K N 0.152 120.477 120.400 -0.125 0.000 2.103 905 K HA -0.039 4.281 4.320 -0.001 0.000 0.204 905 K C 1.963 178.511 176.600 -0.086 0.000 1.052 905 K CA 1.585 57.806 56.287 -0.111 0.000 0.945 905 K CB -0.645 31.806 32.500 -0.082 0.000 0.722 905 K HN 0.150 nan 8.250 nan 0.000 0.443 906 M N 1.389 120.953 119.600 -0.060 0.000 2.213 906 M HA -0.054 4.426 4.480 -0.001 0.000 0.263 906 M C 1.919 178.193 176.300 -0.043 0.000 1.062 906 M CA 1.720 56.996 55.300 -0.040 0.000 1.105 906 M CB -0.051 32.534 32.600 -0.026 0.000 1.385 906 M HN 0.322 nan 8.290 nan 0.000 0.417 907 V N -3.124 116.755 119.914 -0.058 0.000 3.633 907 V HA 0.215 4.335 4.120 -0.001 0.000 0.283 907 V C 0.379 176.408 176.094 -0.108 0.000 1.305 907 V CA -0.022 62.241 62.300 -0.061 0.000 1.153 907 V CB -1.722 30.084 31.823 -0.029 0.000 0.950 907 V HN 0.253 nan 8.190 nan 0.000 0.432 908 T N 3.188 117.668 114.554 -0.124 0.000 2.737 908 T HA 0.536 4.886 4.350 -0.001 0.000 0.296 908 T C 0.371 175.024 174.700 -0.078 0.000 0.922 908 T CA 0.566 62.586 62.100 -0.133 0.000 1.079 908 T CB 0.776 69.563 68.868 -0.135 0.000 0.892 908 T HN 0.877 nan 8.240 nan 0.000 0.514 909 K N 0.447 120.808 120.400 -0.066 0.000 2.090 909 K HA 0.775 5.095 4.320 -0.001 0.000 0.250 909 K C 0.299 176.881 176.600 -0.029 0.000 1.004 909 K CA -0.226 56.038 56.287 -0.037 0.000 0.919 909 K CB -0.154 32.331 32.500 -0.025 0.000 1.045 909 K HN 1.090 nan 8.250 nan 0.000 0.471 913 N N 0.887 119.588 118.700 0.002 0.000 2.707 913 N HA 0.179 4.919 4.740 -0.001 0.000 0.249 913 N C 0.883 176.409 175.510 0.027 0.000 1.299 913 N CA 0.598 53.659 53.050 0.017 0.000 0.769 913 N CB 1.318 39.813 38.487 0.013 0.000 1.236 913 N HN 0.448 nan 8.380 nan 0.000 0.524 914 S N 0.380 116.119 115.700 0.065 0.000 2.370 914 S HA -0.104 4.366 4.470 -0.001 0.000 0.226 914 S C 2.007 176.741 174.600 0.224 0.000 1.033 914 S CA 1.481 59.767 58.200 0.144 0.000 1.011 914 S CB -0.580 62.763 63.200 0.237 0.000 0.852 914 S HN 0.437 nan 8.310 nan 0.000 0.457 915 G N 1.170 110.068 108.800 0.164 0.000 2.476 915 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.218 915 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.218 915 G C 1.838 176.821 174.900 0.137 0.000 1.164 915 G CA 1.761 46.953 45.100 0.153 0.000 0.768 915 G HN 0.845 nan 8.290 nan 0.000 0.560 916 Q N 0.123 119.972 119.800 0.082 0.000 2.123 916 Q HA 0.045 4.385 4.340 -0.001 0.000 0.199 916 Q C 2.740 178.768 176.000 0.046 0.000 0.966 916 Q CA 2.033 57.872 55.803 0.060 0.000 0.845 916 Q CB -0.914 27.844 28.738 0.033 0.000 0.907 916 Q HN 0.581 nan 8.270 nan 0.000 0.439 917 S N -1.214 114.481 115.700 -0.010 0.000 2.368 917 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 917 S C 1.787 176.290 174.600 -0.163 0.000 1.030 917 S CA 1.575 59.693 58.200 -0.136 0.000 0.999 917 S CB -0.484 62.559 63.200 -0.262 0.000 0.844 917 S HN 0.821 nan 8.310 nan 0.000 0.459 918 W N 1.462 122.809 121.300 0.079 0.000 2.436 918 W HA 0.102 4.762 4.660 0.000 0.000 0.284 918 W C 2.807 179.447 176.519 0.202 0.000 1.225 918 W CA 0.515 57.940 57.345 0.134 0.000 1.271 918 W CB -0.296 29.207 29.460 0.072 0.000 1.114 918 W HN 0.387 nan 8.180 nan 0.000 0.559 919 Q N 0.013 120.002 119.800 0.316 0.000 2.124 919 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 919 Q C 2.267 178.424 176.000 0.261 0.000 0.977 919 Q CA 1.422 57.373 55.803 0.247 0.000 0.850 919 Q CB -0.311 28.512 28.738 0.143 0.000 0.901 919 Q HN 0.282 nan 8.270 nan 0.000 0.429 920 R N -0.275 120.332 120.500 0.179 0.000 2.090 920 R HA -0.109 4.230 4.340 -0.001 0.000 0.228 920 R C 2.037 178.415 176.300 0.131 0.000 1.110 920 R CA 0.794 56.968 56.100 0.123 0.000 0.973 920 R CB -0.153 30.182 30.300 0.058 0.000 0.869 920 R HN 0.214 nan 8.270 nan 0.000 0.440 921 F N 0.403 120.368 119.950 0.025 0.000 2.171 921 F HA -0.258 4.268 4.527 -0.001 0.000 0.300 921 F C 1.897 177.762 175.800 0.108 0.000 1.090 921 F CA 1.548 59.547 58.000 -0.002 0.000 1.293 921 F CB -0.426 38.536 39.000 -0.063 0.000 1.013 921 F HN 0.100 nan 8.300 nan 0.000 0.486 922 Y N 0.999 121.407 120.300 0.180 0.000 2.200 922 Y HA -0.192 4.359 4.550 0.000 0.000 0.290 922 Y C 2.378 178.283 175.900 0.009 0.000 1.137 922 Y CA 2.017 60.205 58.100 0.146 0.000 1.163 922 Y CB -0.670 37.918 38.460 0.214 0.000 0.988 922 Y HN 0.189 nan 8.280 nan 0.000 0.518 923 Q N 0.083 119.890 119.800 0.012 0.000 2.079 923 Q HA -0.143 4.196 4.340 -0.001 0.000 0.200 923 Q C 2.285 178.171 176.000 -0.190 0.000 0.974 923 Q CA 1.927 57.661 55.803 -0.115 0.000 0.840 923 Q CB -0.158 28.599 28.738 0.031 0.000 0.898 923 Q HN 0.519 nan 8.270 nan 0.000 0.430 924 L N 0.215 121.316 121.223 -0.203 0.000 2.056 924 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 924 L C 2.660 179.311 176.870 -0.366 0.000 1.078 924 L CA 1.577 56.268 54.840 -0.247 0.000 0.749 924 L CB -0.924 40.978 42.059 -0.263 0.000 0.901 924 L HN 0.409 nan 8.230 nan 0.000 0.433 925 T N -2.876 111.341 114.554 -0.562 0.000 2.904 925 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 925 T C 2.156 176.771 174.700 -0.141 0.000 1.059 925 T CA 1.324 63.034 62.100 -0.651 0.000 1.137 925 T CB -0.331 67.889 68.868 -1.080 0.000 0.879 925 T HN 0.320 nan 8.240 nan 0.000 0.467 926 K N 1.121 121.451 120.400 -0.117 0.000 2.097 926 K HA 0.244 4.563 4.320 -0.001 0.000 0.205 926 K C 2.219 178.778 176.600 -0.068 0.000 1.050 926 K CA 1.354 57.549 56.287 -0.154 0.000 0.938 926 K CB -1.253 30.908 32.500 -0.565 0.000 0.718 926 K HN 0.372 nan 8.250 nan 0.000 0.442 927 L N 0.603 121.772 121.223 -0.091 0.000 2.017 927 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 927 L C 2.421 179.290 176.870 -0.001 0.000 1.073 927 L CA 1.524 56.360 54.840 -0.006 0.000 0.745 927 L CB -0.427 41.663 42.059 0.052 0.000 0.894 927 L HN 0.413 nan 8.230 nan 0.000 0.432 928 L N -0.648 120.531 121.223 -0.073 0.000 2.012 928 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 928 L C 2.296 179.100 176.870 -0.109 0.000 1.073 928 L CA 1.576 56.332 54.840 -0.140 0.000 0.748 928 L CB -0.827 41.138 42.059 -0.156 0.000 0.891 928 L HN 0.276 nan 8.230 nan 0.000 0.431 929 D N -0.422 120.006 120.400 0.046 0.000 2.123 929 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 929 D C 2.375 178.752 176.300 0.127 0.000 0.992 929 D CA 1.657 55.753 54.000 0.160 0.000 0.833 929 D CB -0.146 40.908 40.800 0.423 0.000 0.954 929 D HN 0.332 nan 8.370 nan 0.000 0.455 930 S N -0.431 115.317 115.700 0.081 0.000 2.469 930 S HA -0.125 4.344 4.470 -0.001 0.000 0.238 930 S C 1.843 176.456 174.600 0.022 0.000 0.998 930 S CA 0.588 58.828 58.200 0.067 0.000 0.957 930 S CB -0.209 63.010 63.200 0.031 0.000 0.764 930 S HN 0.080 nan 8.310 nan 0.000 0.514 931 M N 1.257 120.822 119.600 -0.059 0.000 2.296 931 M HA 0.010 4.490 4.480 -0.001 0.000 0.265 931 M C 1.950 178.188 176.300 -0.104 0.000 1.064 931 M CA 1.203 56.439 55.300 -0.105 0.000 1.109 931 M CB -1.483 31.001 32.600 -0.194 0.000 1.396 931 M HN 0.436 nan 8.290 nan 0.000 0.430 932 H N 0.608 119.646 119.070 -0.052 0.000 2.321 932 H HA -0.116 4.440 4.556 -0.001 0.000 0.300 932 H C 1.595 176.930 175.328 0.012 0.000 1.087 932 H CA 1.456 57.471 56.048 -0.056 0.000 1.319 932 H CB -0.256 29.425 29.762 -0.135 0.000 1.379 932 H HN 0.334 nan 8.280 nan 0.000 0.501 933 D N 0.448 120.957 120.400 0.182 0.000 2.117 933 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 933 D C 2.425 178.756 176.300 0.052 0.000 0.982 933 D CA 0.333 54.403 54.000 0.116 0.000 0.828 933 D CB -0.405 40.458 40.800 0.106 0.000 0.967 933 D HN 0.161 nan 8.370 nan 0.000 0.464 934 L N 0.787 122.024 121.223 0.023 0.000 2.017 934 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 934 L C 2.236 179.081 176.870 -0.041 0.000 1.073 934 L CA 1.419 56.247 54.840 -0.020 0.000 0.745 934 L CB -0.590 41.446 42.059 -0.039 0.000 0.894 934 L HN -0.133 nan 8.230 nan 0.000 0.432 935 V N -0.749 119.139 119.914 -0.044 0.000 2.490 935 V HA -0.254 3.866 4.120 -0.001 0.000 0.250 935 V C 2.572 178.622 176.094 -0.073 0.000 1.061 935 V CA 1.745 63.994 62.300 -0.086 0.000 1.064 935 V CB -0.705 31.063 31.823 -0.092 0.000 0.670 935 V HN 0.520 nan 8.190 nan 0.000 0.461 936 S N 0.010 115.706 115.700 -0.007 0.000 2.368 936 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 936 S C 1.723 176.311 174.600 -0.020 0.000 1.030 936 S CA 1.620 59.822 58.200 0.002 0.000 0.999 936 S CB -0.371 62.860 63.200 0.053 0.000 0.844 936 S HN 0.624 nan 8.310 nan 0.000 0.459 937 D N 1.381 121.775 120.400 -0.010 0.000 2.149 937 D HA 0.029 4.668 4.640 -0.001 0.000 0.201 937 D C 1.902 178.196 176.300 -0.010 0.000 0.972 937 D CA 0.592 54.594 54.000 0.004 0.000 0.835 937 D CB -0.343 40.459 40.800 0.004 0.000 0.966 937 D HN 0.298 nan 8.370 nan 0.000 0.476 938 L N 0.200 121.383 121.223 -0.066 0.000 2.046 938 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 938 L C 2.502 179.308 176.870 -0.106 0.000 1.077 938 L CA 0.725 55.512 54.840 -0.088 0.000 0.747 938 L CB -0.328 41.640 42.059 -0.151 0.000 0.896 938 L HN 0.034 nan 8.230 nan 0.000 0.432 939 L N -0.174 120.902 121.223 -0.245 0.000 2.093 939 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 939 L C 3.184 179.712 176.870 -0.571 0.000 1.085 939 L CA 1.446 55.947 54.840 -0.565 0.000 0.755 939 L CB -1.018 40.654 42.059 -0.645 0.000 0.904 939 L HN 0.359 nan 8.230 nan 0.000 0.435 940 E N 0.273 120.366 120.200 -0.180 0.000 2.058 940 E HA -0.330 4.020 4.350 -0.001 0.000 0.194 940 E C 1.929 178.625 176.600 0.160 0.000 0.997 940 E CA 1.821 58.237 56.400 0.026 0.000 0.801 940 E CB -1.136 28.614 29.700 0.085 0.000 0.746 940 E HN 0.517 nan 8.360 nan 0.000 0.450 941 F N -0.149 119.820 119.950 0.032 0.000 2.146 941 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 941 F C 2.712 178.660 175.800 0.247 0.000 1.096 941 F CA 1.665 59.751 58.000 0.144 0.000 1.275 941 F CB -0.479 38.574 39.000 0.088 0.000 1.008 941 F HN 0.387 nan 8.300 nan 0.000 0.480 942 C N 0.557 120.098 119.300 0.402 0.000 2.413 942 C HA -0.239 4.221 4.460 -0.001 0.000 0.277 942 C C 2.838 178.101 174.990 0.455 0.000 1.228 942 C CA 1.253 60.519 59.018 0.413 0.000 1.731 942 C CB -1.676 26.210 27.740 0.244 0.000 2.042 942 C HN 0.517 nan 8.230 nan 0.000 0.468 943 F N 0.013 120.123 119.950 0.266 0.000 2.171 943 F HA -0.006 4.520 4.527 -0.001 0.000 0.300 943 F C 2.227 178.159 175.800 0.221 0.000 1.090 943 F CA 1.388 59.507 58.000 0.199 0.000 1.293 943 F CB -1.908 37.180 39.000 0.147 0.000 1.013 943 F HN 0.412 nan 8.300 nan 0.000 0.486 944 Y N 1.141 121.601 120.300 0.267 0.000 2.114 944 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 944 Y C 2.483 178.433 175.900 0.082 0.000 1.143 944 Y CA 2.402 60.565 58.100 0.105 0.000 1.135 944 Y CB -0.893 37.539 38.460 -0.047 0.000 0.980 944 Y HN -0.031 nan 8.280 nan 0.000 0.499 945 T N 0.904 115.475 114.554 0.028 0.000 2.867 945 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 945 T C 1.544 176.375 174.700 0.219 0.000 1.057 945 T CA 1.312 63.433 62.100 0.036 0.000 1.136 945 T CB -0.689 68.325 68.868 0.243 0.000 0.874 945 T HN 0.416 nan 8.240 nan 0.000 0.466 946 F N 3.172 123.173 119.950 0.085 0.000 2.102 946 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 946 F C 2.515 178.200 175.800 -0.191 0.000 1.105 946 F CA 1.300 59.122 58.000 -0.296 0.000 1.239 946 F CB -0.206 38.577 39.000 -0.362 0.000 0.991 946 F HN -0.012 nan 8.300 nan 0.000 0.474 947 R N 0.070 120.538 120.500 -0.053 0.000 2.148 947 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 947 R C 0.509 176.678 176.300 -0.219 0.000 1.088 947 R CA 1.510 57.509 56.100 -0.168 0.000 0.985 947 R CB -0.656 29.628 30.300 -0.026 0.000 0.880 947 R HN 0.247 nan 8.270 nan 0.000 0.451 948 E N 1.541 121.591 120.200 -0.250 0.000 2.496 948 E HA 0.049 4.398 4.350 -0.001 0.000 0.202 948 E C 1.126 177.650 176.600 -0.127 0.000 1.021 948 E CA 0.352 56.618 56.400 -0.222 0.000 1.015 948 E CB 1.101 30.576 29.700 -0.374 0.000 1.102 948 E HN 0.449 nan 8.360 nan 0.000 0.452 949 S N -0.280 115.366 115.700 -0.090 0.000 2.383 949 S HA -0.266 4.204 4.470 -0.001 0.000 0.229 949 S C 1.961 176.574 174.600 0.022 0.000 1.030 949 S CA 1.526 59.749 58.200 0.039 0.000 1.002 949 S CB -0.382 62.877 63.200 0.099 0.000 0.829 949 S HN 0.426 nan 8.310 nan 0.000 0.467 950 H N 2.335 121.361 119.070 -0.073 0.000 2.293 950 H HA 0.182 4.738 4.556 -0.001 0.000 0.300 950 H C 2.288 177.594 175.328 -0.037 0.000 1.082 950 H CA 1.846 57.863 56.048 -0.052 0.000 1.308 950 H CB -0.895 28.826 29.762 -0.068 0.000 1.375 950 H HN 0.442 nan 8.280 nan 0.000 0.495 951 A N 0.427 123.187 122.820 -0.100 0.000 1.933 951 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 951 A C 2.366 179.884 177.584 -0.111 0.000 1.175 951 A CA 1.577 53.543 52.037 -0.118 0.000 0.628 951 A CB -0.707 18.272 19.000 -0.036 0.000 0.814 951 A HN 0.489 nan 8.150 nan 0.000 0.444 952 L N -1.800 119.375 121.223 -0.080 0.000 2.509 952 L HA 0.048 4.388 4.340 -0.001 0.000 0.222 952 L C 0.312 177.161 176.870 -0.035 0.000 1.123 952 L CA 0.393 55.209 54.840 -0.039 0.000 0.856 952 L CB -0.202 41.844 42.059 -0.021 0.000 0.985 952 L HN 0.350 nan 8.230 nan 0.000 0.456 953 K N -0.130 120.228 120.400 -0.071 0.000 3.071 953 K HA -0.147 4.173 4.320 -0.001 0.000 0.265 953 K C -0.566 176.028 176.600 -0.010 0.000 1.060 953 K CA 0.014 56.266 56.287 -0.058 0.000 0.767 953 K CB -1.932 30.528 32.500 -0.066 0.000 1.241 953 K HN 0.073 nan 8.250 nan 0.000 0.486 954 V N 1.719 121.648 119.914 0.024 0.000 2.350 954 V HA 0.117 4.236 4.120 -0.001 0.000 0.276 954 V C 0.583 176.692 176.094 0.025 0.000 1.028 954 V CA -0.421 61.883 62.300 0.006 0.000 0.860 954 V CB 1.323 33.171 31.823 0.041 0.000 0.990 954 V HN 0.169 nan 8.190 nan 0.000 0.453 955 E N 4.292 124.464 120.200 -0.047 0.000 2.266 955 E HA 0.557 4.907 4.350 -0.001 0.000 0.277 955 E C -1.381 175.168 176.600 -0.086 0.000 1.018 955 E CA -0.310 56.108 56.400 0.029 0.000 0.840 955 E CB 1.433 31.146 29.700 0.022 0.000 1.082 955 E HN 0.486 nan 8.360 nan 0.000 0.395 956 F N 2.262 122.268 119.950 0.093 0.000 2.520 956 F HA 0.344 4.870 4.527 -0.001 0.000 0.322 956 F C -1.899 173.957 175.800 0.095 0.000 1.103 956 F CA -2.290 55.788 58.000 0.130 0.000 0.926 956 F CB 1.386 40.524 39.000 0.231 0.000 1.154 956 F HN 0.294 nan 8.300 nan 0.000 0.453 957 P HA 0.239 nan 4.420 nan 0.000 0.276 957 P C 0.164 177.548 177.300 0.141 0.000 1.244 957 P CA -0.217 62.968 63.100 0.142 0.000 0.801 957 P CB 1.257 33.015 31.700 0.098 0.000 1.006 958 A N 2.026 124.903 122.820 0.095 0.000 1.915 958 A HA -0.284 4.036 4.320 -0.001 0.000 0.220 958 A C 2.168 179.779 177.584 0.045 0.000 1.198 958 A CA 2.823 54.902 52.037 0.070 0.000 0.647 958 A CB -1.375 17.654 19.000 0.048 0.000 0.825 958 A HN 0.600 nan 8.150 nan 0.000 0.456 959 M N -1.098 118.521 119.600 0.032 0.000 2.082 959 M HA -0.117 4.362 4.480 -0.001 0.000 0.258 959 M C 1.712 177.966 176.300 -0.077 0.000 1.069 959 M CA 1.797 57.090 55.300 -0.012 0.000 1.102 959 M CB -0.611 31.990 32.600 0.002 0.000 1.336 959 M HN 0.248 nan 8.290 nan 0.000 0.404 960 L N -0.897 120.307 121.223 -0.031 0.000 2.109 960 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 960 L C 2.359 179.166 176.870 -0.104 0.000 1.086 960 L CA 1.035 55.814 54.840 -0.101 0.000 0.760 960 L CB -0.899 41.254 42.059 0.157 0.000 0.910 960 L HN 0.179 nan 8.230 nan 0.000 0.437 961 V N -0.667 119.280 119.914 0.055 0.000 2.343 961 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 961 V C 2.371 178.427 176.094 -0.062 0.000 1.051 961 V CA 1.661 64.014 62.300 0.089 0.000 1.036 961 V CB -0.483 31.446 31.823 0.177 0.000 0.654 961 V HN 0.483 nan 8.190 nan 0.000 0.451 962 E N -0.021 120.136 120.200 -0.072 0.000 2.031 962 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 962 E C 2.196 178.687 176.600 -0.182 0.000 0.994 962 E CA 1.646 57.989 56.400 -0.097 0.000 0.800 962 E CB -0.227 29.432 29.700 -0.069 0.000 0.752 962 E HN 0.530 nan 8.360 nan 0.000 0.447 963 I N 0.940 121.345 120.570 -0.274 0.000 2.127 963 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 963 I C 2.392 178.266 176.117 -0.405 0.000 1.075 963 I CA 1.231 62.292 61.300 -0.397 0.000 1.334 963 I CB -0.237 37.322 38.000 -0.734 0.000 1.040 963 I HN 0.108 nan 8.210 nan 0.000 0.405 964 I N -0.096 120.175 120.570 -0.499 0.000 2.315 964 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 964 I C 2.550 178.321 176.117 -0.577 0.000 1.117 964 I CA 1.077 62.041 61.300 -0.559 0.000 1.404 964 I CB -0.348 37.048 38.000 -1.007 0.000 1.071 964 I HN 0.128 nan 8.210 nan 0.000 0.419 965 S N 0.176 115.603 115.700 -0.454 0.000 2.400 965 S HA -0.252 4.217 4.470 -0.001 0.000 0.232 965 S C 1.627 176.107 174.600 -0.200 0.000 1.025 965 S CA 1.920 59.982 58.200 -0.231 0.000 0.993 965 S CB -0.349 62.808 63.200 -0.072 0.000 0.808 965 S HN 0.574 nan 8.310 nan 0.000 0.478 966 D N 0.213 120.492 120.400 -0.203 0.000 2.162 966 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 966 D C 2.180 178.355 176.300 -0.210 0.000 0.964 966 D CA 0.724 54.625 54.000 -0.164 0.000 0.847 966 D CB 0.018 40.738 40.800 -0.133 0.000 0.988 966 D HN 0.084 nan 8.370 nan 0.000 0.480 967 Q N 0.231 119.887 119.800 -0.239 0.000 2.083 967 Q HA -0.054 4.286 4.340 -0.001 0.000 0.198 967 Q C 2.428 178.224 176.000 -0.340 0.000 0.969 967 Q CA 0.414 56.078 55.803 -0.233 0.000 0.838 967 Q CB -0.477 28.261 28.738 -0.000 0.000 0.900 967 Q HN 0.425 nan 8.270 nan 0.000 0.436 968 L N 1.674 122.527 121.223 -0.617 0.000 1.971 968 L HA -0.165 4.174 4.340 -0.001 0.000 0.215 968 L C -0.624 175.903 176.870 -0.573 0.000 1.072 968 L CA 1.895 56.051 54.840 -1.141 0.000 0.758 968 L CB -1.194 40.260 42.059 -1.009 0.000 0.889 968 L HN 0.167 nan 8.230 nan 0.000 0.433 969 P HA -0.186 nan 4.420 nan 0.000 0.217 969 P C 1.083 178.311 177.300 -0.120 0.000 1.150 969 P CA 1.643 64.635 63.100 -0.180 0.000 0.832 969 P CB -0.048 31.577 31.700 -0.125 0.000 0.787 970 K N -0.236 120.089 120.400 -0.126 0.000 2.025 970 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 970 K C 2.243 178.843 176.600 -0.001 0.000 1.049 970 K CA 1.169 57.426 56.287 -0.050 0.000 0.933 970 K CB -0.785 31.664 32.500 -0.085 0.000 0.714 970 K HN -0.039 nan 8.250 nan 0.000 0.438 971 V N 1.958 121.859 119.914 -0.021 0.000 2.295 971 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 971 V C 1.952 178.107 176.094 0.102 0.000 1.049 971 V CA 1.762 64.126 62.300 0.106 0.000 1.024 971 V CB -0.388 31.603 31.823 0.280 0.000 0.648 971 V HN 0.327 nan 8.190 nan 0.000 0.447 972 E N 0.574 120.795 120.200 0.035 0.000 2.268 972 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 972 E C 2.072 178.693 176.600 0.036 0.000 0.995 972 E CA 1.360 57.789 56.400 0.048 0.000 0.836 972 E CB -0.125 29.571 29.700 -0.006 0.000 0.763 972 E HN 0.743 nan 8.360 nan 0.000 0.491 973 S N -0.933 114.779 115.700 0.020 0.000 2.631 973 S HA 0.209 4.678 4.470 -0.001 0.000 0.217 973 S C 1.433 176.056 174.600 0.038 0.000 0.958 973 S CA 0.224 58.438 58.200 0.022 0.000 0.920 973 S CB 0.587 63.793 63.200 0.009 0.000 0.776 973 S HN 0.310 nan 8.310 nan 0.000 0.517 974 G N 2.253 111.087 108.800 0.056 0.000 2.136 974 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.242 974 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.242 974 G C 0.476 175.416 174.900 0.068 0.000 0.989 974 G CA 0.253 45.390 45.100 0.061 0.000 0.682 974 G HN 0.586 nan 8.290 nan 0.000 0.522 975 N N 0.331 119.083 118.700 0.086 0.000 2.383 975 N HA 0.340 5.080 4.740 -0.001 0.000 0.192 975 N C 0.944 176.561 175.510 0.178 0.000 1.141 975 N CA 0.660 53.774 53.050 0.107 0.000 0.851 975 N CB -0.045 38.510 38.487 0.114 0.000 0.976 975 N HN 0.708 nan 8.380 nan 0.000 0.465 976 A N 1.143 124.084 122.820 0.201 0.000 2.276 976 A HA 0.322 4.642 4.320 -0.001 0.000 0.316 976 A C -0.286 177.354 177.584 0.094 0.000 1.229 976 A CA -0.572 51.627 52.037 0.270 0.000 0.851 976 A CB 0.765 19.972 19.000 0.346 0.000 1.165 976 A HN 0.254 nan 8.150 nan 0.000 0.513 977 K N 4.110 124.510 120.400 -0.001 0.000 2.367 977 K HA 0.512 4.832 4.320 -0.001 0.000 0.263 977 K C -2.961 173.580 176.600 -0.098 0.000 1.000 977 K CA -1.935 54.324 56.287 -0.046 0.000 0.891 977 K CB 1.330 33.789 32.500 -0.067 0.000 1.117 977 K HN 0.347 nan 8.250 nan 0.000 0.443 978 P HA 0.138 nan 4.420 nan 0.000 0.280 978 P C -1.012 176.091 177.300 -0.328 0.000 1.244 978 P CA -0.258 62.547 63.100 -0.492 0.000 0.784 978 P CB 0.706 31.814 31.700 -0.987 0.000 0.913 979 L N 3.922 125.013 121.223 -0.219 0.000 2.295 979 L HA 0.456 4.796 4.340 -0.001 0.000 0.285 979 L C -0.285 176.486 176.870 -0.165 0.000 1.035 979 L CA -0.687 54.096 54.840 -0.096 0.000 0.806 979 L CB 0.525 42.559 42.059 -0.041 0.000 1.214 979 L HN 0.373 nan 8.230 nan 0.000 0.426 980 Y N 1.042 121.300 120.300 -0.069 0.000 2.549 980 Y HA 0.335 4.885 4.550 -0.000 0.000 0.339 980 Y C 0.388 176.151 175.900 -0.228 0.000 1.053 980 Y CA -0.351 57.731 58.100 -0.030 0.000 1.105 980 Y CB 1.705 40.192 38.460 0.045 0.000 1.258 980 Y HN 0.346 nan 8.280 nan 0.000 0.478 981 F N -1.016 118.971 119.950 0.062 0.000 2.446 981 F HA 0.063 4.589 4.527 -0.001 0.000 0.292 981 F C 0.982 176.602 175.800 -0.301 0.000 1.096 981 F CA 0.563 58.448 58.000 -0.191 0.000 1.438 981 F CB 0.248 38.978 39.000 -0.450 0.000 1.107 981 F HN 0.447 nan 8.300 nan 0.000 0.546 982 H N 0.000 119.268 119.070 0.331 0.000 2.539 982 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 982 H CA 0.000 56.173 56.048 0.208 0.000 1.023 982 H CB 0.000 29.868 29.762 0.177 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496