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 2ab2_1_A DATA FIRST_RESID 723 DATA SEQUENCE LVPQLSTISR ALTPSPVMVL ENIEPEIVYA GYDSSKPDTA ENLLSTLNRL DATA SEQUENCE AGKQMIQVVK WAKVLPGFKN LPLEDQITLI QYSWMSLLSF ALSWRSYKHT DATA SEQUENCE NSQFLYFAPD LVFNEEKMHQ SAMYELCQGM HQISLQFVRL QLTFEEYTIM DATA SEQUENCE KVLLLLSTIP KDGLKSQAAF EEMRTNYIKE LRKMVTKCXN NSGQSWQRFY DATA SEQUENCE QLTKLLDSMH DLVSDLLEFC FYTFRESHAL KVEFPAMLVE IISDQLPKVE DATA SEQUENCE SGNAKPLYFH 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 723 L HA 0.000 nan 4.340 nan 0.000 0.249 723 L C 0.000 176.870 176.870 -0.000 0.000 1.165 723 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 723 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 724 V N 2.350 122.264 119.914 -0.000 0.000 2.408 724 V HA 0.443 4.605 4.120 0.070 0.000 0.267 724 V C -1.862 174.232 176.094 -0.000 0.000 1.047 724 V CA -1.392 60.908 62.300 -0.000 0.000 0.937 724 V CB 0.971 32.794 31.823 0.000 0.000 0.999 724 V HN 0.875 nan 8.190 nan 0.000 0.472 725 P HA 0.055 nan 4.420 nan 0.000 0.261 725 P C 0.456 177.756 177.300 -0.001 0.000 1.183 725 P CA 0.100 63.199 63.100 -0.001 0.000 0.761 725 P CB 0.449 32.149 31.700 -0.001 0.000 0.785 726 Q N 1.513 121.313 119.800 -0.001 0.000 2.398 726 Q HA 0.083 4.465 4.340 0.070 0.000 0.204 726 Q C 0.886 176.885 176.000 -0.002 0.000 0.932 726 Q CA 0.435 56.237 55.803 -0.001 0.000 0.916 726 Q CB -0.299 28.438 28.738 -0.002 0.000 1.024 726 Q HN 0.445 nan 8.270 nan 0.000 0.504 727 L N 0.480 121.702 121.223 -0.002 0.000 2.350 727 L HA 0.580 4.962 4.340 0.070 0.000 0.275 727 L C 0.315 177.184 176.870 -0.002 0.000 1.099 727 L CA -0.370 54.469 54.840 -0.003 0.000 0.808 727 L CB 1.352 43.409 42.059 -0.003 0.000 1.149 727 L HN 0.029 nan 8.230 nan 0.000 0.442 728 S N 0.714 116.413 115.700 -0.002 0.000 2.601 728 S HA 0.395 4.907 4.470 0.070 0.000 0.312 728 S C 1.262 175.861 174.600 -0.002 0.000 1.107 728 S CA 0.259 58.458 58.200 -0.001 0.000 1.129 728 S CB 0.553 63.752 63.200 -0.000 0.000 0.982 728 S HN 0.851 nan 8.310 nan 0.000 0.469 729 T N 5.714 120.267 114.554 -0.002 0.000 2.720 729 T HA -0.082 4.310 4.350 0.070 0.000 0.268 729 T C 1.749 176.448 174.700 -0.002 0.000 1.037 729 T CA 1.548 63.646 62.100 -0.002 0.000 1.144 729 T CB -0.260 68.607 68.868 -0.002 0.000 0.864 729 T HN 0.692 nan 8.240 nan 0.000 0.444 730 I N 0.862 121.432 120.570 -0.001 0.000 2.163 730 I HA -0.205 4.007 4.170 0.070 0.000 0.243 730 I C 2.804 178.922 176.117 0.001 0.000 1.085 730 I CA 1.221 62.521 61.300 0.000 0.000 1.347 730 I CB -0.509 37.492 38.000 0.001 0.000 1.044 730 I HN 0.256 nan 8.210 nan 0.000 0.408 731 S N 0.572 116.273 115.700 0.001 0.000 2.370 731 S HA -0.261 4.251 4.470 0.070 0.000 0.226 731 S C 2.540 177.139 174.600 -0.001 0.000 1.033 731 S CA 1.992 60.192 58.200 0.001 0.000 1.011 731 S CB -0.297 62.904 63.200 0.001 0.000 0.852 731 S HN 0.461 nan 8.310 nan 0.000 0.457 732 R N 0.765 121.263 120.500 -0.003 0.000 2.073 732 R HA 0.244 4.626 4.340 0.070 0.000 0.234 732 R C 2.627 178.924 176.300 -0.005 0.000 1.134 732 R CA 1.988 58.085 56.100 -0.005 0.000 0.952 732 R CB -1.794 28.502 30.300 -0.006 0.000 0.850 732 R HN 0.682 nan 8.270 nan 0.000 0.433 733 A N 0.648 123.467 122.820 -0.003 0.000 1.933 733 A HA 0.092 4.454 4.320 0.070 0.000 0.218 733 A C 2.409 179.992 177.584 -0.001 0.000 1.175 733 A CA 1.433 53.468 52.037 -0.002 0.000 0.628 733 A CB -0.201 18.798 19.000 -0.002 0.000 0.814 733 A HN 0.452 nan 8.150 nan 0.000 0.444 734 L N -0.374 120.850 121.223 0.001 0.000 2.418 734 L HA 0.005 4.387 4.340 0.070 0.000 0.218 734 L C 0.503 177.375 176.870 0.004 0.000 1.125 734 L CA 0.072 54.914 54.840 0.004 0.000 0.835 734 L CB -0.529 41.533 42.059 0.005 0.000 0.953 734 L HN 0.135 nan 8.230 nan 0.000 0.454 735 T N 3.098 117.653 114.554 0.002 0.000 2.867 735 T HA 0.093 4.484 4.350 0.070 0.000 0.297 735 T C -1.882 172.819 174.700 0.002 0.000 0.989 735 T CA -0.774 61.328 62.100 0.002 0.000 1.159 735 T CB 0.320 69.186 68.868 -0.003 0.000 0.928 735 T HN 0.111 nan 8.240 nan 0.000 0.538 736 P HA 0.186 nan 4.420 nan 0.000 0.274 736 P C -0.019 177.282 177.300 0.001 0.000 1.237 736 P CA -0.612 62.494 63.100 0.009 0.000 0.793 736 P CB 0.548 32.260 31.700 0.020 0.000 0.977 737 S N 1.138 116.838 115.700 0.000 0.000 2.584 737 S HA 0.114 4.626 4.470 0.070 0.000 0.270 737 S C -1.673 172.920 174.600 -0.011 0.000 1.346 737 S CA -0.711 57.481 58.200 -0.013 0.000 1.018 737 S CB -0.379 62.814 63.200 -0.012 0.000 0.899 737 S HN 0.272 nan 8.310 nan 0.000 0.542 738 P HA -0.062 nan 4.420 nan 0.000 0.216 738 P C 1.502 178.805 177.300 0.006 0.000 1.150 738 P CA 0.618 63.697 63.100 -0.035 0.000 0.837 738 P CB -0.095 31.532 31.700 -0.120 0.000 0.786 739 V N -1.075 118.837 119.914 -0.003 0.000 2.407 739 V HA -0.226 3.936 4.120 0.070 0.000 0.248 739 V C 2.357 178.479 176.094 0.047 0.000 1.055 739 V CA 1.549 63.858 62.300 0.016 0.000 1.049 739 V CB -0.955 30.869 31.823 0.002 0.000 0.662 739 V HN 0.136 nan 8.190 nan 0.000 0.455 740 M N -0.443 119.185 119.600 0.047 0.000 2.175 740 M HA -0.079 4.443 4.480 0.070 0.000 0.264 740 M C 2.151 178.498 176.300 0.080 0.000 1.063 740 M CA 1.569 56.911 55.300 0.069 0.000 1.119 740 M CB -0.769 31.860 32.600 0.049 0.000 1.377 740 M HN 0.254 nan 8.290 nan 0.000 0.415 741 V N 0.426 120.375 119.914 0.059 0.000 2.343 741 V HA -0.274 3.888 4.120 0.070 0.000 0.247 741 V C 2.470 178.618 176.094 0.091 0.000 1.051 741 V CA 1.297 63.634 62.300 0.062 0.000 1.036 741 V CB -0.697 31.147 31.823 0.036 0.000 0.654 741 V HN 0.414 nan 8.190 nan 0.000 0.451 742 L N -0.045 121.233 121.223 0.091 0.000 2.079 742 L HA -0.243 4.138 4.340 0.070 0.000 0.210 742 L C 2.591 179.566 176.870 0.176 0.000 1.081 742 L CA 2.179 57.091 54.840 0.120 0.000 0.752 742 L CB -0.630 41.465 42.059 0.060 0.000 0.896 742 L HN 0.476 nan 8.230 nan 0.000 0.433 743 E N 0.488 120.809 120.200 0.200 0.000 2.077 743 E HA -0.226 4.166 4.350 0.070 0.000 0.193 743 E C 1.897 178.655 176.600 0.264 0.000 0.989 743 E CA 1.287 57.905 56.400 0.364 0.000 0.800 743 E CB 0.106 30.034 29.700 0.380 0.000 0.746 743 E HN 0.441 nan 8.360 nan 0.000 0.452 744 N N 0.968 119.776 118.700 0.179 0.000 2.223 744 N HA -0.157 4.624 4.740 0.070 0.000 0.185 744 N C 1.941 177.546 175.510 0.158 0.000 1.016 744 N CA 1.533 54.667 53.050 0.141 0.000 0.863 744 N CB -0.283 38.264 38.487 0.100 0.000 0.983 744 N HN 0.537 nan 8.380 nan 0.000 0.429 745 I N -1.530 119.155 120.570 0.192 0.000 3.883 745 I HA 0.224 4.435 4.170 0.070 0.000 0.326 745 I C 0.241 176.576 176.117 0.363 0.000 1.283 745 I CA -0.329 61.114 61.300 0.239 0.000 1.161 745 I CB -0.131 37.981 38.000 0.186 0.000 1.012 745 I HN -0.252 nan 8.210 nan 0.000 0.421 746 E N 3.884 124.273 120.200 0.315 0.000 2.480 746 E HA 0.178 4.570 4.350 0.070 0.000 0.258 746 E C -2.148 174.561 176.600 0.182 0.000 0.984 746 E CA -1.505 55.044 56.400 0.248 0.000 0.930 746 E CB 0.234 30.125 29.700 0.318 0.000 0.936 746 E HN 0.238 nan 8.360 nan 0.000 0.466 747 P HA 0.030 nan 4.420 nan 0.000 0.267 747 P C -0.781 176.587 177.300 0.113 0.000 1.200 747 P CA 0.010 63.171 63.100 0.101 0.000 0.772 747 P CB 0.568 32.290 31.700 0.036 0.000 0.855 748 E N 0.710 120.979 120.200 0.115 0.000 2.371 748 E HA 0.252 4.644 4.350 0.070 0.000 0.257 748 E C 0.254 176.918 176.600 0.106 0.000 1.134 748 E CA -0.611 55.857 56.400 0.115 0.000 0.919 748 E CB 0.449 30.217 29.700 0.114 0.000 1.025 748 E HN 0.379 nan 8.360 nan 0.000 0.438 749 I N 1.658 122.286 120.570 0.097 0.000 2.813 749 I HA 0.002 4.214 4.170 0.070 0.000 0.287 749 I C -0.924 175.216 176.117 0.039 0.000 1.196 749 I CA -0.052 61.278 61.300 0.051 0.000 1.421 749 I CB 0.476 38.473 38.000 -0.004 0.000 1.365 749 I HN 0.106 nan 8.210 nan 0.000 0.591 750 V N 7.454 127.369 119.914 0.002 0.000 2.555 750 V HA 0.328 4.490 4.120 0.070 0.000 0.302 750 V C -0.734 175.332 176.094 -0.047 0.000 1.038 750 V CA -0.544 61.791 62.300 0.058 0.000 0.887 750 V CB 1.481 33.353 31.823 0.081 0.000 0.991 750 V HN 0.502 nan 8.190 nan 0.000 0.434 751 Y N 1.493 121.818 120.300 0.041 0.000 2.320 751 Y HA 0.506 5.098 4.550 0.070 0.000 0.324 751 Y C 1.218 177.138 175.900 0.032 0.000 1.190 751 Y CA 0.099 58.214 58.100 0.024 0.000 1.215 751 Y CB 1.711 40.185 38.460 0.024 0.000 1.221 751 Y HN 0.685 nan 8.280 nan 0.000 0.486 752 A N 1.803 124.716 122.820 0.154 0.000 2.021 752 A HA 0.286 4.648 4.320 0.070 0.000 0.216 752 A C 1.693 179.359 177.584 0.138 0.000 1.163 752 A CA 0.841 52.946 52.037 0.114 0.000 0.676 752 A CB -0.919 18.125 19.000 0.072 0.000 0.818 752 A HN 1.445 nan 8.150 nan 0.000 0.453 753 G N -1.917 106.985 108.800 0.170 0.000 2.182 753 G HA2 -0.293 3.708 3.960 0.070 0.000 0.248 753 G HA3 -0.293 3.708 3.960 0.070 0.000 0.248 753 G C -0.035 174.937 174.900 0.119 0.000 1.042 753 G CA 0.182 45.352 45.100 0.117 0.000 0.775 753 G HN 0.992 nan 8.290 nan 0.000 0.501 754 Y N 1.304 121.623 120.300 0.032 0.000 2.511 754 Y HA 0.470 5.062 4.550 0.069 0.000 0.332 754 Y C 0.113 176.017 175.900 0.008 0.000 1.177 754 Y CA -0.345 57.764 58.100 0.015 0.000 1.422 754 Y CB 1.123 39.594 38.460 0.018 0.000 1.271 754 Y HN 0.165 nan 8.280 nan 0.000 0.550 755 D N 3.627 123.606 120.400 -0.701 0.000 2.453 755 D HA 0.138 4.820 4.640 0.070 0.000 0.238 755 D C 0.397 176.178 176.300 -0.865 0.000 1.088 755 D CA -0.131 53.524 54.000 -0.574 0.000 0.854 755 D CB 1.021 41.652 40.800 -0.283 0.000 1.076 755 D HN 0.614 nan 8.370 nan 0.000 0.533 756 S N 1.474 116.746 115.700 -0.714 0.000 2.555 756 S HA -0.145 4.367 4.470 0.070 0.000 0.230 756 S C 1.714 176.188 174.600 -0.209 0.000 0.978 756 S CA 0.783 58.729 58.200 -0.424 0.000 0.934 756 S CB -0.292 62.848 63.200 -0.099 0.000 0.766 756 S HN 0.371 nan 8.310 nan 0.000 0.533 757 S N 0.912 116.494 115.700 -0.196 0.000 2.489 757 S HA 0.133 4.645 4.470 0.070 0.000 0.228 757 S C 0.595 175.132 174.600 -0.104 0.000 0.995 757 S CA -0.140 57.991 58.200 -0.116 0.000 0.934 757 S CB -0.344 62.799 63.200 -0.096 0.000 0.771 757 S HN 0.493 nan 8.310 nan 0.000 0.522 758 K N 2.630 122.947 120.400 -0.138 0.000 2.098 758 K HA 0.419 4.781 4.320 0.070 0.000 0.261 758 K C -2.684 173.879 176.600 -0.062 0.000 0.987 758 K CA -2.380 53.851 56.287 -0.092 0.000 0.916 758 K CB 0.472 32.914 32.500 -0.097 0.000 1.039 758 K HN 0.178 nan 8.250 nan 0.000 0.455 759 P HA 0.006 nan 4.420 nan 0.000 0.269 759 P C -0.833 176.474 177.300 0.011 0.000 1.209 759 P CA -0.095 62.999 63.100 -0.011 0.000 0.776 759 P CB 0.489 32.183 31.700 -0.011 0.000 0.876 760 D N 1.487 121.900 120.400 0.021 0.000 2.688 760 D HA 0.078 4.760 4.640 0.070 0.000 0.228 760 D C 0.704 177.010 176.300 0.009 0.000 1.116 760 D CA 0.350 54.368 54.000 0.029 0.000 1.023 760 D CB -0.457 40.345 40.800 0.004 0.000 1.100 760 D HN 0.353 nan 8.370 nan 0.000 0.487 761 T N -3.453 111.113 114.554 0.019 0.000 2.918 761 T HA 0.541 4.933 4.350 0.070 0.000 0.283 761 T C 1.575 176.296 174.700 0.036 0.000 1.001 761 T CA -0.640 61.472 62.100 0.021 0.000 1.041 761 T CB 2.073 70.951 68.868 0.017 0.000 1.028 761 T HN 0.013 nan 8.240 nan 0.000 0.511 762 A N 1.110 123.961 122.820 0.052 0.000 1.908 762 A HA -0.156 4.206 4.320 0.070 0.000 0.218 762 A C 2.266 179.894 177.584 0.074 0.000 1.181 762 A CA 1.995 54.082 52.037 0.082 0.000 0.627 762 A CB -1.178 17.891 19.000 0.116 0.000 0.818 762 A HN 1.058 nan 8.150 nan 0.000 0.445 763 E N -0.315 119.916 120.200 0.052 0.000 2.085 763 E HA -0.267 4.125 4.350 0.070 0.000 0.194 763 E C 1.585 178.199 176.600 0.023 0.000 0.994 763 E CA 1.532 57.951 56.400 0.032 0.000 0.801 763 E CB -0.479 29.230 29.700 0.014 0.000 0.743 763 E HN 0.521 nan 8.360 nan 0.000 0.453 764 N N 0.813 119.529 118.700 0.028 0.000 2.171 764 N HA -0.044 4.738 4.740 0.070 0.000 0.184 764 N C 2.073 177.618 175.510 0.058 0.000 1.021 764 N CA 1.000 54.069 53.050 0.032 0.000 0.854 764 N CB -0.233 38.273 38.487 0.031 0.000 0.994 764 N HN 0.236 nan 8.380 nan 0.000 0.426 765 L N 0.668 121.934 121.223 0.072 0.000 2.027 765 L HA -0.066 4.315 4.340 0.070 0.000 0.206 765 L C 2.212 179.114 176.870 0.053 0.000 1.074 765 L CA 0.798 55.694 54.840 0.093 0.000 0.745 765 L CB -0.421 41.688 42.059 0.082 0.000 0.898 765 L HN 0.107 nan 8.230 nan 0.000 0.433 766 L N -1.184 120.066 121.223 0.045 0.000 2.093 766 L HA -0.167 4.215 4.340 0.070 0.000 0.208 766 L C 2.693 179.519 176.870 -0.075 0.000 1.085 766 L CA 0.948 55.794 54.840 0.010 0.000 0.755 766 L CB -0.510 41.595 42.059 0.077 0.000 0.904 766 L HN 0.188 nan 8.230 nan 0.000 0.435 767 S N -0.774 114.887 115.700 -0.065 0.000 2.382 767 S HA -0.160 4.352 4.470 0.070 0.000 0.228 767 S C 2.017 176.581 174.600 -0.060 0.000 1.027 767 S CA 1.760 59.901 58.200 -0.097 0.000 0.991 767 S CB -0.229 62.941 63.200 -0.050 0.000 0.823 767 S HN 0.434 nan 8.310 nan 0.000 0.469 768 T N 2.775 117.321 114.554 -0.014 0.000 2.777 768 T HA 0.079 4.471 4.350 0.070 0.000 0.266 768 T C 1.726 176.402 174.700 -0.040 0.000 1.040 768 T CA 0.838 62.946 62.100 0.012 0.000 1.141 768 T CB -0.348 68.578 68.868 0.097 0.000 0.868 768 T HN 0.257 nan 8.240 nan 0.000 0.444 769 L N 1.136 122.295 121.223 -0.107 0.000 2.083 769 L HA -0.097 4.285 4.340 0.070 0.000 0.209 769 L C 2.525 179.355 176.870 -0.067 0.000 1.083 769 L CA 0.881 55.615 54.840 -0.177 0.000 0.752 769 L CB -0.587 41.288 42.059 -0.305 0.000 0.899 769 L HN 0.212 nan 8.230 nan 0.000 0.433 770 N N 0.443 119.096 118.700 -0.078 0.000 2.188 770 N HA -0.172 4.610 4.740 0.070 0.000 0.184 770 N C 2.201 177.725 175.510 0.023 0.000 1.018 770 N CA 1.723 54.745 53.050 -0.045 0.000 0.858 770 N CB -0.359 37.966 38.487 -0.271 0.000 0.989 770 N HN 0.327 nan 8.380 nan 0.000 0.426 771 R N 1.208 121.711 120.500 0.006 0.000 2.073 771 R HA -0.006 4.376 4.340 0.070 0.000 0.234 771 R C 2.260 178.596 176.300 0.059 0.000 1.134 771 R CA 1.416 57.539 56.100 0.040 0.000 0.952 771 R CB -1.523 28.797 30.300 0.033 0.000 0.850 771 R HN 0.233 nan 8.270 nan 0.000 0.433 772 L N 0.355 121.607 121.223 0.047 0.000 2.012 772 L HA -0.002 4.379 4.340 0.070 0.000 0.210 772 L C 2.791 179.719 176.870 0.096 0.000 1.073 772 L CA 2.349 57.228 54.840 0.064 0.000 0.748 772 L CB -0.897 41.182 42.059 0.033 0.000 0.891 772 L HN 0.457 nan 8.230 nan 0.000 0.431 773 A N -0.487 122.402 122.820 0.116 0.000 1.908 773 A HA -0.129 4.232 4.320 0.070 0.000 0.218 773 A C 2.363 180.049 177.584 0.169 0.000 1.181 773 A CA 1.767 53.915 52.037 0.186 0.000 0.627 773 A CB -1.660 17.506 19.000 0.278 0.000 0.818 773 A HN 0.559 nan 8.150 nan 0.000 0.445 774 G N -0.404 108.473 108.800 0.128 0.000 2.418 774 G HA2 -0.240 3.762 3.960 0.070 0.000 0.217 774 G HA3 -0.240 3.762 3.960 0.070 0.000 0.217 774 G C 1.677 176.635 174.900 0.096 0.000 1.158 774 G CA 1.108 46.268 45.100 0.100 0.000 0.771 774 G HN 0.592 nan 8.290 nan 0.000 0.545 775 K N 0.023 120.480 120.400 0.096 0.000 2.097 775 K HA -0.062 4.300 4.320 0.070 0.000 0.205 775 K C 2.708 179.369 176.600 0.102 0.000 1.050 775 K CA 1.168 57.512 56.287 0.095 0.000 0.938 775 K CB -0.157 32.400 32.500 0.096 0.000 0.718 775 K HN 0.360 nan 8.250 nan 0.000 0.442 776 Q N -0.137 119.729 119.800 0.110 0.000 2.119 776 Q HA -0.062 4.320 4.340 0.070 0.000 0.201 776 Q C 2.080 178.149 176.000 0.115 0.000 0.972 776 Q CA 1.009 56.877 55.803 0.109 0.000 0.847 776 Q CB 0.031 28.840 28.738 0.117 0.000 0.903 776 Q HN 0.229 nan 8.270 nan 0.000 0.433 777 M N 0.114 119.795 119.600 0.135 0.000 2.213 777 M HA -0.108 4.414 4.480 0.070 0.000 0.263 777 M C 2.038 178.410 176.300 0.120 0.000 1.062 777 M CA 1.258 56.641 55.300 0.138 0.000 1.105 777 M CB -0.631 32.044 32.600 0.125 0.000 1.385 777 M HN 0.258 nan 8.290 nan 0.000 0.417 778 I N -0.064 120.569 120.570 0.105 0.000 2.286 778 I HA -0.312 3.900 4.170 0.070 0.000 0.248 778 I C 2.355 178.543 176.117 0.117 0.000 1.115 778 I CA 1.068 62.428 61.300 0.101 0.000 1.392 778 I CB -0.376 37.677 38.000 0.088 0.000 1.065 778 I HN 0.315 nan 8.210 nan 0.000 0.418 779 Q N 0.065 119.935 119.800 0.117 0.000 2.172 779 Q HA -0.056 4.326 4.340 0.070 0.000 0.200 779 Q C 2.466 178.563 176.000 0.162 0.000 0.964 779 Q CA 1.049 56.929 55.803 0.128 0.000 0.855 779 Q CB -0.473 28.327 28.738 0.104 0.000 0.918 779 Q HN 0.384 nan 8.270 nan 0.000 0.444 780 V N 0.366 120.367 119.914 0.145 0.000 2.427 780 V HA -0.179 3.983 4.120 0.070 0.000 0.248 780 V C 2.397 178.686 176.094 0.326 0.000 1.051 780 V CA 1.181 63.597 62.300 0.194 0.000 1.048 780 V CB -0.474 31.429 31.823 0.134 0.000 0.666 780 V HN 0.087 nan 8.190 nan 0.000 0.456 781 V N -0.287 119.765 119.914 0.231 0.000 2.427 781 V HA -0.250 3.912 4.120 0.070 0.000 0.248 781 V C 2.411 178.629 176.094 0.207 0.000 1.051 781 V CA 1.890 64.319 62.300 0.214 0.000 1.048 781 V CB -0.639 31.277 31.823 0.155 0.000 0.666 781 V HN 0.544 nan 8.190 nan 0.000 0.456 782 K N -1.243 119.276 120.400 0.198 0.000 2.097 782 K HA -0.242 4.120 4.320 0.070 0.000 0.206 782 K C 1.944 178.672 176.600 0.214 0.000 1.049 782 K CA 1.925 58.318 56.287 0.176 0.000 0.933 782 K CB -0.274 32.320 32.500 0.157 0.000 0.717 782 K HN 0.674 nan 8.250 nan 0.000 0.442 783 W N 1.483 122.811 121.300 0.047 0.000 2.381 783 W HA -0.117 4.586 4.660 0.071 0.000 0.301 783 W C 2.041 178.562 176.519 0.003 0.000 1.205 783 W CA 1.627 58.986 57.345 0.022 0.000 1.285 783 W CB -0.254 29.209 29.460 0.006 0.000 1.133 783 W HN 0.012 nan 8.180 nan 0.000 0.521 784 A N 0.888 123.733 122.820 0.042 0.000 1.972 784 A HA -0.191 4.171 4.320 0.070 0.000 0.219 784 A C 1.930 179.497 177.584 -0.029 0.000 1.169 784 A CA 1.821 53.711 52.037 -0.245 0.000 0.635 784 A CB -0.662 18.367 19.000 0.048 0.000 0.810 784 A HN 0.419 nan 8.150 nan 0.000 0.446 785 K N -0.290 120.143 120.400 0.054 0.000 2.147 785 K HA -0.082 4.280 4.320 0.070 0.000 0.205 785 K C 1.289 177.898 176.600 0.015 0.000 1.049 785 K CA 1.646 57.975 56.287 0.069 0.000 0.936 785 K CB -0.242 32.302 32.500 0.072 0.000 0.722 785 K HN 0.565 nan 8.250 nan 0.000 0.446 786 V N -0.934 118.948 119.914 -0.052 0.000 3.319 786 V HA 0.202 4.364 4.120 0.070 0.000 0.317 786 V C 0.137 176.138 176.094 -0.154 0.000 1.411 786 V CA -0.645 61.617 62.300 -0.064 0.000 1.112 786 V CB -0.364 31.448 31.823 -0.019 0.000 1.031 786 V HN 0.011 nan 8.190 nan 0.000 0.448 787 L N 3.183 124.228 121.223 -0.296 0.000 2.418 787 L HA 0.552 4.933 4.340 0.070 0.000 0.274 787 L C -2.388 174.408 176.870 -0.124 0.000 1.135 787 L CA -1.619 52.971 54.840 -0.417 0.000 0.870 787 L CB 0.324 41.882 42.059 -0.835 0.000 1.154 787 L HN 0.069 nan 8.230 nan 0.000 0.462 788 P HA 0.199 nan 4.420 nan 0.000 0.261 788 P C 0.662 178.045 177.300 0.138 0.000 1.183 788 P CA 1.092 64.225 63.100 0.055 0.000 0.761 788 P CB 0.670 32.403 31.700 0.054 0.000 0.785 789 G N 2.626 111.486 108.800 0.100 0.000 2.320 789 G HA2 -0.384 3.617 3.960 0.070 0.000 0.242 789 G HA3 -0.384 3.617 3.960 0.070 0.000 0.242 789 G C 0.966 175.966 174.900 0.167 0.000 1.033 789 G CA 0.108 45.283 45.100 0.126 0.000 0.620 789 G HN 0.459 nan 8.290 nan 0.000 0.517 790 F N 2.639 122.568 119.950 -0.034 0.000 2.171 790 F HA 0.168 4.736 4.527 0.070 0.000 0.300 790 F C 2.888 178.670 175.800 -0.031 0.000 1.090 790 F CA 2.855 60.822 58.000 -0.056 0.000 1.293 790 F CB -0.472 38.448 39.000 -0.134 0.000 1.013 790 F HN 0.440 nan 8.300 nan 0.000 0.486 791 K N -0.009 120.405 120.400 0.024 0.000 2.442 791 K HA -0.090 4.272 4.320 0.070 0.000 0.198 791 K C 1.594 178.154 176.600 -0.066 0.000 1.042 791 K CA 1.519 57.774 56.287 -0.053 0.000 0.958 791 K CB -1.130 31.365 32.500 -0.009 0.000 0.766 791 K HN 0.385 nan 8.250 nan 0.000 0.474 792 N N 0.136 118.812 118.700 -0.039 0.000 2.409 792 N HA 0.058 4.840 4.740 0.070 0.000 0.179 792 N C 0.446 175.923 175.510 -0.055 0.000 1.032 792 N CA 0.306 53.337 53.050 -0.032 0.000 0.898 792 N CB -0.121 38.364 38.487 -0.003 0.000 0.971 792 N HN 0.468 nan 8.380 nan 0.000 0.441 793 L N 1.667 122.827 121.223 -0.105 0.000 2.418 793 L HA 0.289 4.671 4.340 0.070 0.000 0.265 793 L C -2.022 174.762 176.870 -0.144 0.000 1.143 793 L CA -1.750 53.020 54.840 -0.116 0.000 0.809 793 L CB 0.086 42.044 42.059 -0.168 0.000 1.124 793 L HN -0.230 nan 8.230 nan 0.000 0.456 794 P HA -0.082 nan 4.420 nan 0.000 0.266 794 P C 0.473 177.698 177.300 -0.125 0.000 1.193 794 P CA -0.198 62.850 63.100 -0.088 0.000 0.770 794 P CB 0.562 32.226 31.700 -0.059 0.000 0.836 795 L N 4.234 125.396 121.223 -0.102 0.000 2.079 795 L HA -0.241 4.141 4.340 0.070 0.000 0.210 795 L C 2.456 179.275 176.870 -0.084 0.000 1.081 795 L CA 2.743 57.521 54.840 -0.104 0.000 0.752 795 L CB -1.701 40.321 42.059 -0.061 0.000 0.896 795 L HN 0.479 nan 8.230 nan 0.000 0.433 796 E N -0.732 119.433 120.200 -0.058 0.000 2.118 796 E HA -0.274 4.118 4.350 0.070 0.000 0.195 796 E C 1.857 178.433 176.600 -0.039 0.000 0.992 796 E CA 1.717 58.096 56.400 -0.035 0.000 0.804 796 E CB -1.010 28.673 29.700 -0.028 0.000 0.741 796 E HN 0.691 nan 8.360 nan 0.000 0.458 797 D N -0.157 120.199 120.400 -0.073 0.000 2.183 797 D HA -0.075 4.606 4.640 0.070 0.000 0.203 797 D C 2.174 178.424 176.300 -0.085 0.000 0.969 797 D CA 1.095 55.050 54.000 -0.075 0.000 0.842 797 D CB -0.248 40.505 40.800 -0.079 0.000 0.957 797 D HN 0.602 nan 8.370 nan 0.000 0.484 798 Q N 0.138 119.803 119.800 -0.225 0.000 2.050 798 Q HA -0.069 4.313 4.340 0.070 0.000 0.202 798 Q C 2.407 178.447 176.000 0.067 0.000 0.980 798 Q CA 0.827 56.406 55.803 -0.372 0.000 0.840 798 Q CB -0.017 28.364 28.738 -0.594 0.000 0.898 798 Q HN 0.323 nan 8.270 nan 0.000 0.424 799 I N 0.286 120.880 120.570 0.041 0.000 2.226 799 I HA -0.277 3.935 4.170 0.070 0.000 0.245 799 I C 2.260 178.469 176.117 0.154 0.000 1.100 799 I CA 1.186 62.548 61.300 0.103 0.000 1.374 799 I CB -0.405 37.630 38.000 0.057 0.000 1.057 799 I HN 0.198 nan 8.210 nan 0.000 0.413 800 T N 1.277 115.912 114.554 0.136 0.000 2.708 800 T HA -0.132 4.260 4.350 0.070 0.000 0.266 800 T C 1.944 176.824 174.700 0.300 0.000 1.037 800 T CA 1.348 63.574 62.100 0.210 0.000 1.146 800 T CB -0.340 68.577 68.868 0.081 0.000 0.865 800 T HN 0.233 nan 8.240 nan 0.000 0.435 801 L N 0.116 121.480 121.223 0.235 0.000 2.083 801 L HA -0.021 4.361 4.340 0.070 0.000 0.209 801 L C 2.404 179.476 176.870 0.337 0.000 1.083 801 L CA 1.065 56.077 54.840 0.286 0.000 0.752 801 L CB -0.510 41.775 42.059 0.376 0.000 0.899 801 L HN 0.273 nan 8.230 nan 0.000 0.433 802 I N -0.732 120.045 120.570 0.345 0.000 2.252 802 I HA -0.285 3.927 4.170 0.070 0.000 0.245 802 I C 2.568 178.867 176.117 0.303 0.000 1.102 802 I CA 1.228 62.711 61.300 0.305 0.000 1.385 802 I CB -0.153 38.017 38.000 0.283 0.000 1.064 802 I HN 0.318 nan 8.210 nan 0.000 0.414 803 Q N -0.393 119.568 119.800 0.268 0.000 2.119 803 Q HA -0.209 4.173 4.340 0.070 0.000 0.201 803 Q C 1.998 178.175 176.000 0.295 0.000 0.972 803 Q CA 1.664 57.583 55.803 0.194 0.000 0.847 803 Q CB -0.114 28.684 28.738 0.100 0.000 0.903 803 Q HN 0.500 nan 8.270 nan 0.000 0.433 804 Y N -0.294 120.140 120.300 0.223 0.000 2.457 804 Y HA -0.078 4.514 4.550 0.071 0.000 0.292 804 Y C 2.379 178.411 175.900 0.220 0.000 1.125 804 Y CA 1.146 59.378 58.100 0.221 0.000 1.254 804 Y CB 0.289 38.827 38.460 0.130 0.000 1.012 804 Y HN 0.136 nan 8.280 nan 0.000 0.555 805 S N -0.609 115.306 115.700 0.360 0.000 2.539 805 S HA -0.060 4.452 4.470 0.070 0.000 0.221 805 S C 1.718 176.404 174.600 0.143 0.000 0.987 805 S CA -0.260 58.059 58.200 0.199 0.000 0.929 805 S CB -0.921 62.372 63.200 0.156 0.000 0.832 805 S HN 0.625 nan 8.310 nan 0.000 0.492 806 W N 1.902 123.249 121.300 0.080 0.000 2.304 806 W HA -0.239 4.462 4.660 0.069 0.000 0.315 806 W C 1.565 178.110 176.519 0.042 0.000 1.233 806 W CA 1.445 58.825 57.345 0.060 0.000 1.261 806 W CB -1.249 28.250 29.460 0.065 0.000 1.150 806 W HN 0.436 nan 8.180 nan 0.000 0.494 807 M N 2.213 121.174 119.600 -1.065 0.000 2.175 807 M HA -0.127 4.395 4.480 0.070 0.000 0.264 807 M C 2.270 178.331 176.300 -0.398 0.000 1.063 807 M CA 2.554 57.270 55.300 -0.973 0.000 1.119 807 M CB -0.698 31.261 32.600 -1.068 0.000 1.377 807 M HN -0.044 nan 8.290 nan 0.000 0.415 808 S N 0.364 115.908 115.700 -0.261 0.000 2.368 808 S HA -0.067 4.445 4.470 0.070 0.000 0.224 808 S C 1.826 176.374 174.600 -0.087 0.000 1.029 808 S CA 1.491 59.595 58.200 -0.160 0.000 0.988 808 S CB -0.582 62.517 63.200 -0.168 0.000 0.838 808 S HN 0.537 nan 8.310 nan 0.000 0.462 809 L N 1.145 122.325 121.223 -0.073 0.000 2.017 809 L HA -0.086 4.296 4.340 0.070 0.000 0.208 809 L C 2.280 179.163 176.870 0.020 0.000 1.073 809 L CA 1.123 55.940 54.840 -0.038 0.000 0.745 809 L CB -0.701 41.324 42.059 -0.057 0.000 0.894 809 L HN 0.286 nan 8.230 nan 0.000 0.432 810 L N -0.356 120.867 121.223 -0.000 0.000 2.093 810 L HA -0.143 4.239 4.340 0.070 0.000 0.208 810 L C 2.904 179.789 176.870 0.025 0.000 1.085 810 L CA 1.493 56.350 54.840 0.029 0.000 0.755 810 L CB -0.683 41.404 42.059 0.046 0.000 0.904 810 L HN 0.407 nan 8.230 nan 0.000 0.435 811 S N -0.324 115.367 115.700 -0.015 0.000 2.387 811 S HA -0.181 4.330 4.470 0.070 0.000 0.226 811 S C 1.952 176.598 174.600 0.076 0.000 1.026 811 S CA 0.578 58.768 58.200 -0.017 0.000 0.972 811 S CB -0.747 62.412 63.200 -0.069 0.000 0.814 811 S HN 0.301 nan 8.310 nan 0.000 0.477 812 F N 3.082 123.027 119.950 -0.008 0.000 2.102 812 F HA 0.157 4.724 4.527 0.067 0.000 0.298 812 F C 2.621 178.584 175.800 0.272 0.000 1.105 812 F CA 0.668 58.741 58.000 0.121 0.000 1.239 812 F CB -0.970 38.086 39.000 0.093 0.000 0.991 812 F HN 0.289 nan 8.300 nan 0.000 0.474 813 A N -0.018 122.987 122.820 0.308 0.000 1.972 813 A HA -0.154 4.208 4.320 0.070 0.000 0.219 813 A C 2.099 179.783 177.584 0.166 0.000 1.169 813 A CA 1.619 53.834 52.037 0.297 0.000 0.635 813 A CB -1.187 17.941 19.000 0.212 0.000 0.810 813 A HN 0.493 nan 8.150 nan 0.000 0.446 814 L N -0.138 121.111 121.223 0.044 0.000 2.017 814 L HA -0.095 4.287 4.340 0.070 0.000 0.208 814 L C 2.392 179.180 176.870 -0.136 0.000 1.073 814 L CA 2.705 57.486 54.840 -0.098 0.000 0.745 814 L CB -0.725 41.191 42.059 -0.238 0.000 0.894 814 L HN 0.239 nan 8.230 nan 0.000 0.432 815 S N -0.786 114.816 115.700 -0.164 0.000 2.382 815 S HA -0.211 4.301 4.470 0.070 0.000 0.228 815 S C 1.549 176.053 174.600 -0.161 0.000 1.027 815 S CA 1.270 59.278 58.200 -0.320 0.000 0.991 815 S CB -0.692 62.128 63.200 -0.634 0.000 0.823 815 S HN 0.711 nan 8.310 nan 0.000 0.469 816 W N 2.819 124.052 121.300 -0.112 0.000 2.354 816 W HA -0.133 4.567 4.660 0.068 0.000 0.315 816 W C 2.028 178.487 176.519 -0.100 0.000 1.206 816 W CA 1.208 58.494 57.345 -0.098 0.000 1.290 816 W CB -0.339 28.717 29.460 -0.674 0.000 1.152 816 W HN 0.254 nan 8.180 nan 0.000 0.489 817 R N 0.288 120.727 120.500 -0.102 0.000 2.081 817 R HA -0.138 4.244 4.340 0.070 0.000 0.235 817 R C 2.470 178.630 176.300 -0.234 0.000 1.131 817 R CA 2.000 58.018 56.100 -0.137 0.000 0.960 817 R CB -0.769 29.612 30.300 0.133 0.000 0.856 817 R HN 0.063 nan 8.270 nan 0.000 0.436 818 S N 0.397 116.019 115.700 -0.130 0.000 2.370 818 S HA -0.204 4.307 4.470 0.070 0.000 0.226 818 S C 1.612 176.130 174.600 -0.137 0.000 1.033 818 S CA 1.404 59.553 58.200 -0.085 0.000 1.011 818 S CB -0.429 62.714 63.200 -0.095 0.000 0.852 818 S HN 0.395 nan 8.310 nan 0.000 0.457 819 Y N 2.799 122.882 120.300 -0.361 0.000 2.114 819 Y HA -0.155 4.437 4.550 0.069 0.000 0.284 819 Y C 2.545 178.130 175.900 -0.525 0.000 1.143 819 Y CA 1.955 59.819 58.100 -0.395 0.000 1.135 819 Y CB -1.012 37.243 38.460 -0.341 0.000 0.980 819 Y HN 0.192 nan 8.280 nan 0.000 0.499 820 K N -0.407 119.427 120.400 -0.944 0.000 2.103 820 K HA -0.081 4.281 4.320 0.070 0.000 0.204 820 K C 1.958 178.030 176.600 -0.880 0.000 1.052 820 K CA 1.839 57.452 56.287 -1.124 0.000 0.945 820 K CB -1.223 30.488 32.500 -1.315 0.000 0.722 820 K HN 0.705 nan 8.250 nan 0.000 0.443 821 H N -0.461 118.251 119.070 -0.596 0.000 2.547 821 H HA 0.037 4.635 4.556 0.069 0.000 0.272 821 H C 1.278 176.442 175.328 -0.273 0.000 0.971 821 H CA 1.753 57.481 56.048 -0.535 0.000 1.245 821 H CB 0.816 29.918 29.762 -1.099 0.000 1.440 821 H HN 0.633 nan 8.280 nan 0.000 0.540 822 T N -2.583 111.907 114.554 -0.108 0.000 3.209 822 T HA 0.074 4.465 4.350 0.070 0.000 0.295 822 T C 0.147 174.799 174.700 -0.080 0.000 0.977 822 T CA -0.478 61.633 62.100 0.018 0.000 0.922 822 T CB 0.001 69.003 68.868 0.224 0.000 1.152 822 T HN 0.027 nan 8.240 nan 0.000 0.527 823 N N 1.582 120.188 118.700 -0.157 0.000 2.735 823 N HA -0.180 4.601 4.740 0.070 0.000 0.248 823 N C 0.222 175.683 175.510 -0.080 0.000 1.083 823 N CA 1.169 54.139 53.050 -0.134 0.000 0.703 823 N CB -1.965 36.453 38.487 -0.116 0.000 1.005 823 N HN 0.670 nan 8.380 nan 0.000 0.550 824 S N -2.159 113.501 115.700 -0.067 0.000 3.587 824 S HA -0.274 4.238 4.470 0.070 0.000 0.337 824 S C 1.189 175.763 174.600 -0.044 0.000 1.119 824 S CA 1.322 59.489 58.200 -0.056 0.000 0.976 824 S CB -0.953 62.192 63.200 -0.091 0.000 0.922 824 S HN 0.655 nan 8.310 nan 0.000 0.503 825 Q N -1.346 118.331 119.800 -0.205 0.000 2.339 825 Q HA 0.257 4.639 4.340 0.070 0.000 0.205 825 Q C 0.164 175.688 176.000 -0.793 0.000 0.925 825 Q CA 0.823 56.307 55.803 -0.532 0.000 0.898 825 Q CB 0.349 28.564 28.738 -0.871 0.000 1.013 825 Q HN 0.636 nan 8.270 nan 0.000 0.504 826 F N -0.805 119.154 119.950 0.014 0.000 2.691 826 F HA 0.431 4.998 4.527 0.067 0.000 0.334 826 F C -0.596 175.191 175.800 -0.021 0.000 1.107 826 F CA -1.153 56.836 58.000 -0.018 0.000 0.991 826 F CB 0.935 39.954 39.000 0.031 0.000 1.400 826 F HN -0.264 nan 8.300 nan 0.000 0.503 827 L N 1.514 122.843 121.223 0.176 0.000 2.277 827 L HA 0.276 4.658 4.340 0.070 0.000 0.284 827 L C -1.267 175.528 176.870 -0.126 0.000 1.028 827 L CA -0.635 54.139 54.840 -0.109 0.000 0.835 827 L CB 0.736 42.610 42.059 -0.308 0.000 1.215 827 L HN 0.540 nan 8.230 nan 0.000 0.425 828 Y N 3.712 123.869 120.300 -0.238 0.000 2.632 828 Y HA 0.140 4.731 4.550 0.069 0.000 0.336 828 Y C 0.727 176.467 175.900 -0.266 0.000 1.237 828 Y CA -0.091 57.907 58.100 -0.169 0.000 1.595 828 Y CB 0.005 38.413 38.460 -0.087 0.000 1.508 828 Y HN 0.498 nan 8.280 nan 0.000 0.480 829 F N 2.677 122.489 119.950 -0.230 0.000 2.146 829 F HA 0.044 4.611 4.527 0.065 0.000 0.298 829 F C 1.460 177.109 175.800 -0.251 0.000 1.096 829 F CA 1.310 59.163 58.000 -0.245 0.000 1.275 829 F CB -0.050 38.734 39.000 -0.360 0.000 1.008 829 F HN 0.452 nan 8.300 nan 0.000 0.480 830 A N -1.885 120.756 122.820 -0.299 0.000 2.599 830 A HA 0.475 4.836 4.320 0.070 0.000 0.290 830 A C -2.146 174.937 177.584 -0.835 0.000 1.101 830 A CA -1.017 50.759 52.037 -0.434 0.000 0.674 830 A CB 0.204 19.073 19.000 -0.217 0.000 1.277 830 A HN -0.165 nan 8.150 nan 0.000 0.419 831 P HA -0.128 nan 4.420 nan 0.000 0.218 831 P C 0.434 177.557 177.300 -0.294 0.000 1.148 831 P CA 1.896 64.660 63.100 -0.560 0.000 0.822 831 P CB 0.084 31.529 31.700 -0.426 0.000 0.784 832 D N -1.811 118.505 120.400 -0.140 0.000 2.340 832 D HA 0.079 4.761 4.640 0.070 0.000 0.217 832 D C 0.107 176.390 176.300 -0.028 0.000 1.081 832 D CA 0.039 54.062 54.000 0.037 0.000 0.842 832 D CB -0.205 40.732 40.800 0.228 0.000 0.934 832 D HN 0.106 nan 8.370 nan 0.000 0.511 833 L N 0.904 122.018 121.223 -0.182 0.000 2.573 833 L HA 0.326 4.708 4.340 0.070 0.000 0.260 833 L C -1.767 175.023 176.870 -0.133 0.000 0.997 833 L CA -0.716 54.001 54.840 -0.206 0.000 0.890 833 L CB 1.792 43.748 42.059 -0.170 0.000 1.179 833 L HN -0.207 nan 8.230 nan 0.000 0.439 834 V N 4.755 124.603 119.914 -0.109 0.000 2.409 834 V HA 0.475 4.637 4.120 0.070 0.000 0.291 834 V C -0.360 175.836 176.094 0.170 0.000 1.020 834 V CA -0.450 61.836 62.300 -0.024 0.000 0.848 834 V CB 1.424 33.162 31.823 -0.142 0.000 0.990 834 V HN 0.394 nan 8.190 nan 0.000 0.430 835 F N 5.569 125.531 119.950 0.020 0.000 2.420 835 F HA 0.443 5.007 4.527 0.062 0.000 0.352 835 F C 0.736 176.563 175.800 0.046 0.000 1.108 835 F CA -1.070 56.950 58.000 0.032 0.000 1.162 835 F CB 1.026 40.135 39.000 0.182 0.000 1.118 835 F HN 0.696 nan 8.300 nan 0.000 0.510 836 N N 1.966 120.723 118.700 0.095 0.000 2.604 836 N HA 0.173 4.955 4.740 0.070 0.000 0.297 836 N C 0.691 176.265 175.510 0.106 0.000 1.266 836 N CA -0.538 52.619 53.050 0.178 0.000 0.961 836 N CB 0.394 38.901 38.487 0.034 0.000 1.166 836 N HN 0.376 nan 8.380 nan 0.000 0.601 837 E N 0.094 120.363 120.200 0.115 0.000 2.097 837 E HA -0.268 4.124 4.350 0.070 0.000 0.196 837 E C 1.212 177.854 176.600 0.070 0.000 1.000 837 E CA 1.308 57.757 56.400 0.082 0.000 0.804 837 E CB -0.118 29.662 29.700 0.132 0.000 0.740 837 E HN 0.796 nan 8.360 nan 0.000 0.454 838 E N 0.951 121.197 120.200 0.078 0.000 2.058 838 E HA -0.193 4.198 4.350 0.070 0.000 0.194 838 E C 1.962 178.533 176.600 -0.049 0.000 0.997 838 E CA 1.169 57.609 56.400 0.068 0.000 0.801 838 E CB 0.143 29.846 29.700 0.006 0.000 0.746 838 E HN 0.081 nan 8.360 nan 0.000 0.450 839 K N -0.178 120.082 120.400 -0.233 0.000 2.147 839 K HA -0.124 4.238 4.320 0.070 0.000 0.205 839 K C 2.227 178.534 176.600 -0.488 0.000 1.049 839 K CA 1.275 57.213 56.287 -0.581 0.000 0.936 839 K CB -0.142 31.632 32.500 -1.211 0.000 0.722 839 K HN 0.293 nan 8.250 nan 0.000 0.446 840 M N 0.011 119.515 119.600 -0.160 0.000 2.117 840 M HA -0.180 4.342 4.480 0.070 0.000 0.262 840 M C 2.054 178.436 176.300 0.138 0.000 1.065 840 M CA 1.473 56.833 55.300 0.100 0.000 1.114 840 M CB -0.383 32.271 32.600 0.091 0.000 1.361 840 M HN 0.207 nan 8.290 nan 0.000 0.408 841 H N 0.080 119.256 119.070 0.178 0.000 2.326 841 H HA -0.107 4.484 4.556 0.057 0.000 0.301 841 H C 2.033 177.379 175.328 0.029 0.000 1.081 841 H CA 1.477 57.565 56.048 0.066 0.000 1.334 841 H CB -0.484 29.223 29.762 -0.092 0.000 1.385 841 H HN 0.532 nan 8.280 nan 0.000 0.504 842 Q N 0.494 120.350 119.800 0.095 0.000 2.226 842 Q HA -0.101 4.280 4.340 0.070 0.000 0.204 842 Q C 2.395 178.420 176.000 0.042 0.000 0.975 842 Q CA 1.535 57.355 55.803 0.029 0.000 0.866 842 Q CB -0.018 28.691 28.738 -0.048 0.000 0.915 842 Q HN 0.426 nan 8.270 nan 0.000 0.440 843 S N -0.185 115.542 115.700 0.044 0.000 2.474 843 S HA 0.054 4.566 4.470 0.070 0.000 0.235 843 S C 1.402 176.107 174.600 0.174 0.000 0.997 843 S CA 0.510 58.779 58.200 0.115 0.000 0.949 843 S CB -0.034 63.296 63.200 0.216 0.000 0.766 843 S HN 0.439 nan 8.310 nan 0.000 0.517 844 A N 0.856 123.786 122.820 0.183 0.000 3.021 844 A HA -0.188 4.173 4.320 0.070 0.000 0.257 844 A C 0.788 178.530 177.584 0.264 0.000 1.277 844 A CA 1.325 53.508 52.037 0.243 0.000 1.012 844 A CB -2.717 16.451 19.000 0.281 0.000 1.147 844 A HN 1.220 nan 8.150 nan 0.000 0.861 845 M N -3.370 116.285 119.600 0.091 0.000 3.189 845 M HA 0.507 5.029 4.480 0.070 0.000 0.365 845 M C 0.548 176.815 176.300 -0.055 0.000 1.447 845 M CA -0.253 54.936 55.300 -0.185 0.000 0.739 845 M CB -0.183 31.990 32.600 -0.712 0.000 1.411 845 M HN 0.334 nan 8.290 nan 0.000 0.494 846 Y N 1.753 122.037 120.300 -0.026 0.000 2.081 846 Y HA -0.264 4.313 4.550 0.044 0.000 0.280 846 Y C 2.339 178.208 175.900 -0.053 0.000 1.163 846 Y CA 2.702 60.771 58.100 -0.052 0.000 1.135 846 Y CB 0.199 38.651 38.460 -0.015 0.000 0.970 846 Y HN 0.646 nan 8.280 nan 0.000 0.498 847 E N 0.023 120.187 120.200 -0.060 0.000 2.077 847 E HA -0.228 4.164 4.350 0.070 0.000 0.193 847 E C 2.142 178.633 176.600 -0.181 0.000 0.989 847 E CA 1.512 57.839 56.400 -0.123 0.000 0.800 847 E CB -0.303 29.413 29.700 0.027 0.000 0.746 847 E HN 0.595 nan 8.360 nan 0.000 0.452 848 L N 0.092 121.213 121.223 -0.171 0.000 2.083 848 L HA -0.224 4.158 4.340 0.070 0.000 0.209 848 L C 2.703 179.464 176.870 -0.181 0.000 1.083 848 L CA 0.797 55.530 54.840 -0.179 0.000 0.752 848 L CB -0.325 41.581 42.059 -0.255 0.000 0.899 848 L HN 0.387 nan 8.230 nan 0.000 0.433 849 C N -0.766 118.413 119.300 -0.203 0.000 2.429 849 C HA -0.134 4.368 4.460 0.070 0.000 0.277 849 C C 2.871 177.740 174.990 -0.202 0.000 1.262 849 C CA 0.360 59.282 59.018 -0.161 0.000 1.733 849 C CB -0.666 27.011 27.740 -0.104 0.000 2.010 849 C HN 0.529 nan 8.230 nan 0.000 0.483 850 Q N 0.484 120.086 119.800 -0.330 0.000 2.124 850 Q HA -0.078 4.303 4.340 0.070 0.000 0.202 850 Q C 2.469 178.396 176.000 -0.121 0.000 0.977 850 Q CA 1.999 57.657 55.803 -0.242 0.000 0.850 850 Q CB -0.948 27.582 28.738 -0.345 0.000 0.901 850 Q HN 0.763 nan 8.270 nan 0.000 0.429 851 G N 0.471 109.190 108.800 -0.136 0.000 2.418 851 G HA2 -0.233 3.769 3.960 0.070 0.000 0.217 851 G HA3 -0.233 3.769 3.960 0.070 0.000 0.217 851 G C 1.496 176.322 174.900 -0.123 0.000 1.158 851 G CA 0.772 45.806 45.100 -0.109 0.000 0.771 851 G HN 0.261 nan 8.290 nan 0.000 0.545 852 M N -0.520 119.002 119.600 -0.130 0.000 2.254 852 M HA 0.020 4.542 4.480 0.070 0.000 0.265 852 M C 2.257 178.449 176.300 -0.181 0.000 1.066 852 M CA 0.927 56.131 55.300 -0.159 0.000 1.123 852 M CB -0.392 32.109 32.600 -0.165 0.000 1.388 852 M HN 0.377 nan 8.290 nan 0.000 0.425 853 H N 0.390 119.321 119.070 -0.230 0.000 2.387 853 H HA -0.137 4.460 4.556 0.068 0.000 0.299 853 H C 1.831 177.020 175.328 -0.232 0.000 1.090 853 H CA 1.240 57.152 56.048 -0.228 0.000 1.332 853 H CB 0.337 29.985 29.762 -0.190 0.000 1.386 853 H HN 0.335 nan 8.280 nan 0.000 0.516 854 Q N 0.411 120.030 119.800 -0.303 0.000 2.124 854 Q HA -0.117 4.265 4.340 0.070 0.000 0.202 854 Q C 2.541 178.336 176.000 -0.341 0.000 0.977 854 Q CA 0.602 56.212 55.803 -0.322 0.000 0.850 854 Q CB -0.045 28.584 28.738 -0.180 0.000 0.901 854 Q HN 0.550 nan 8.270 nan 0.000 0.429 855 I N 0.570 120.935 120.570 -0.342 0.000 2.226 855 I HA -0.187 4.025 4.170 0.070 0.000 0.245 855 I C 2.138 177.777 176.117 -0.797 0.000 1.100 855 I CA 0.998 62.035 61.300 -0.439 0.000 1.374 855 I CB -1.172 36.600 38.000 -0.381 0.000 1.057 855 I HN 0.064 nan 8.210 nan 0.000 0.413 856 S N 1.172 116.427 115.700 -0.742 0.000 2.370 856 S HA -0.136 4.376 4.470 0.070 0.000 0.226 856 S C 2.121 176.392 174.600 -0.549 0.000 1.033 856 S CA 1.182 58.933 58.200 -0.748 0.000 1.011 856 S CB -0.415 62.528 63.200 -0.428 0.000 0.852 856 S HN 0.377 nan 8.310 nan 0.000 0.457 857 L N 1.203 122.126 121.223 -0.501 0.000 2.131 857 L HA -0.168 4.214 4.340 0.070 0.000 0.210 857 L C 2.683 179.405 176.870 -0.247 0.000 1.092 857 L CA 1.166 55.789 54.840 -0.361 0.000 0.759 857 L CB -0.538 41.280 42.059 -0.402 0.000 0.903 857 L HN 0.380 nan 8.230 nan 0.000 0.435 858 Q N -0.661 118.989 119.800 -0.250 0.000 2.167 858 Q HA -0.153 4.229 4.340 0.070 0.000 0.202 858 Q C 2.222 178.213 176.000 -0.016 0.000 0.970 858 Q CA 1.353 57.090 55.803 -0.109 0.000 0.855 858 Q CB -0.120 28.579 28.738 -0.065 0.000 0.911 858 Q HN 0.524 nan 8.270 nan 0.000 0.438 859 F N -0.284 119.429 119.950 -0.394 0.000 2.171 859 F HA -0.224 4.347 4.527 0.073 0.000 0.300 859 F C 2.197 177.574 175.800 -0.706 0.000 1.090 859 F CA 0.254 57.842 58.000 -0.687 0.000 1.293 859 F CB 0.080 38.371 39.000 -1.182 0.000 1.013 859 F HN -0.050 nan 8.300 nan 0.000 0.486 860 V N 0.381 120.155 119.914 -0.233 0.000 2.379 860 V HA -0.281 3.881 4.120 0.070 0.000 0.245 860 V C 2.779 178.869 176.094 -0.007 0.000 1.044 860 V CA 2.260 64.559 62.300 -0.002 0.000 1.036 860 V CB -1.172 30.671 31.823 0.034 0.000 0.664 860 V HN 0.341 nan 8.190 nan 0.000 0.453 861 R N 0.195 120.671 120.500 -0.041 0.000 2.091 861 R HA -0.066 4.315 4.340 0.070 0.000 0.238 861 R C 2.027 178.322 176.300 -0.009 0.000 1.136 861 R CA 2.124 58.210 56.100 -0.023 0.000 0.959 861 R CB -1.280 29.000 30.300 -0.032 0.000 0.856 861 R HN 0.621 nan 8.270 nan 0.000 0.437 862 L N -0.179 121.032 121.223 -0.020 0.000 2.509 862 L HA 0.068 4.449 4.340 0.070 0.000 0.222 862 L C 0.151 177.019 176.870 -0.005 0.000 1.123 862 L CA -0.145 54.687 54.840 -0.013 0.000 0.856 862 L CB 0.062 42.107 42.059 -0.023 0.000 0.985 862 L HN 0.368 nan 8.230 nan 0.000 0.456 863 Q N 0.961 120.766 119.800 0.008 0.000 2.453 863 Q HA -0.200 4.182 4.340 0.070 0.000 0.330 863 Q C -0.242 175.811 176.000 0.088 0.000 1.417 863 Q CA 0.504 56.363 55.803 0.093 0.000 0.902 863 Q CB -1.646 27.140 28.738 0.080 0.000 1.154 863 Q HN 0.293 nan 8.270 nan 0.000 0.395 864 L N 0.911 122.120 121.223 -0.024 0.000 2.525 864 L HA 0.113 4.495 4.340 0.070 0.000 0.278 864 L C 1.043 178.065 176.870 0.252 0.000 1.218 864 L CA 1.178 56.000 54.840 -0.030 0.000 0.878 864 L CB 0.766 42.593 42.059 -0.385 0.000 1.127 864 L HN 0.391 nan 8.230 nan 0.000 0.492 865 T N 1.220 115.887 114.554 0.189 0.000 2.927 865 T HA 0.231 4.623 4.350 0.070 0.000 0.281 865 T C 0.888 175.753 174.700 0.275 0.000 0.998 865 T CA -0.245 62.020 62.100 0.275 0.000 1.019 865 T CB 0.560 69.520 68.868 0.153 0.000 1.061 865 T HN 0.536 nan 8.240 nan 0.000 0.518 866 F N 0.891 120.955 119.950 0.190 0.000 2.171 866 F HA -0.002 4.567 4.527 0.069 0.000 0.300 866 F C 2.380 178.129 175.800 -0.085 0.000 1.090 866 F CA 1.535 59.499 58.000 -0.060 0.000 1.293 866 F CB -0.157 38.900 39.000 0.095 0.000 1.013 866 F HN 0.787 nan 8.300 nan 0.000 0.486 867 E N 0.179 120.365 120.200 -0.023 0.000 2.051 867 E HA -0.245 4.146 4.350 0.070 0.000 0.192 867 E C 2.067 178.555 176.600 -0.187 0.000 0.991 867 E CA 1.722 58.044 56.400 -0.129 0.000 0.799 867 E CB -0.271 29.432 29.700 0.004 0.000 0.748 867 E HN 0.584 nan 8.360 nan 0.000 0.449 868 E N 0.097 120.230 120.200 -0.112 0.000 2.058 868 E HA -0.233 4.159 4.350 0.070 0.000 0.194 868 E C 1.936 178.431 176.600 -0.175 0.000 0.997 868 E CA 1.230 57.562 56.400 -0.112 0.000 0.801 868 E CB -0.246 29.412 29.700 -0.069 0.000 0.746 868 E HN 0.298 nan 8.360 nan 0.000 0.450 869 Y N 1.915 121.965 120.300 -0.418 0.000 2.128 869 Y HA -0.279 4.312 4.550 0.068 0.000 0.284 869 Y C 2.602 178.228 175.900 -0.456 0.000 1.154 869 Y CA 2.235 60.014 58.100 -0.536 0.000 1.149 869 Y CB -0.773 36.967 38.460 -1.200 0.000 0.976 869 Y HN 0.087 nan 8.280 nan 0.000 0.505 870 T N -1.372 112.694 114.554 -0.813 0.000 2.788 870 T HA -0.207 4.185 4.350 0.070 0.000 0.268 870 T C 1.957 176.416 174.700 -0.402 0.000 1.044 870 T CA 1.877 63.534 62.100 -0.738 0.000 1.139 870 T CB -0.933 67.569 68.868 -0.611 0.000 0.867 870 T HN 0.456 nan 8.240 nan 0.000 0.454 871 I N 0.700 121.110 120.570 -0.266 0.000 2.252 871 I HA -0.070 4.142 4.170 0.070 0.000 0.245 871 I C 2.840 178.852 176.117 -0.175 0.000 1.102 871 I CA 1.318 62.551 61.300 -0.112 0.000 1.385 871 I CB -0.396 37.586 38.000 -0.030 0.000 1.064 871 I HN 0.188 nan 8.210 nan 0.000 0.414 872 M N 0.280 119.747 119.600 -0.222 0.000 2.159 872 M HA -0.238 4.284 4.480 0.070 0.000 0.263 872 M C 2.343 178.396 176.300 -0.412 0.000 1.063 872 M CA 1.715 56.852 55.300 -0.271 0.000 1.110 872 M CB -0.328 32.167 32.600 -0.175 0.000 1.374 872 M HN 0.069 nan 8.290 nan 0.000 0.411 873 K N 0.253 120.404 120.400 -0.414 0.000 2.097 873 K HA -0.122 4.240 4.320 0.070 0.000 0.206 873 K C 1.592 178.039 176.600 -0.255 0.000 1.049 873 K CA 1.217 57.260 56.287 -0.406 0.000 0.933 873 K CB 0.010 32.195 32.500 -0.525 0.000 0.717 873 K HN 0.128 nan 8.250 nan 0.000 0.442 874 V N 1.440 121.218 119.914 -0.227 0.000 2.427 874 V HA -0.225 3.937 4.120 0.070 0.000 0.248 874 V C 2.197 178.118 176.094 -0.288 0.000 1.051 874 V CA 1.504 63.629 62.300 -0.293 0.000 1.048 874 V CB -0.366 31.033 31.823 -0.707 0.000 0.666 874 V HN 0.330 nan 8.190 nan 0.000 0.456 875 L N -0.730 120.352 121.223 -0.236 0.000 2.131 875 L HA -0.182 4.200 4.340 0.070 0.000 0.210 875 L C 2.371 179.155 176.870 -0.142 0.000 1.092 875 L CA 1.395 56.154 54.840 -0.134 0.000 0.759 875 L CB -0.491 41.537 42.059 -0.052 0.000 0.903 875 L HN 0.323 nan 8.230 nan 0.000 0.435 876 L N -0.720 120.359 121.223 -0.240 0.000 2.093 876 L HA -0.215 4.167 4.340 0.070 0.000 0.208 876 L C 2.518 179.323 176.870 -0.110 0.000 1.085 876 L CA 0.609 55.304 54.840 -0.242 0.000 0.755 876 L CB -0.393 41.437 42.059 -0.382 0.000 0.904 876 L HN 0.267 nan 8.230 nan 0.000 0.435 877 L N 0.001 121.176 121.223 -0.081 0.000 2.191 877 L HA -0.143 4.239 4.340 0.070 0.000 0.212 877 L C 1.542 178.456 176.870 0.073 0.000 1.103 877 L CA 1.764 56.604 54.840 -0.001 0.000 0.769 877 L CB -0.194 41.830 42.059 -0.059 0.000 0.908 877 L HN 0.164 nan 8.230 nan 0.000 0.438 878 L N -0.523 120.733 121.223 0.055 0.000 2.984 878 L HA 0.240 4.621 4.340 0.070 0.000 0.246 878 L C 1.381 178.385 176.870 0.223 0.000 1.268 878 L CA 0.490 55.464 54.840 0.223 0.000 1.054 878 L CB -0.418 41.658 42.059 0.030 0.000 1.393 878 L HN 0.332 nan 8.230 nan 0.000 0.532 879 S N -2.779 112.992 115.700 0.119 0.000 2.523 879 S HA 0.154 4.666 4.470 0.070 0.000 0.217 879 S C 0.649 175.339 174.600 0.150 0.000 0.996 879 S CA -0.239 58.015 58.200 0.090 0.000 0.921 879 S CB 0.385 63.549 63.200 -0.060 0.000 0.829 879 S HN 0.209 nan 8.310 nan 0.000 0.495 880 T N 3.286 117.911 114.554 0.118 0.000 2.928 880 T HA 0.669 5.061 4.350 0.070 0.000 0.296 880 T C -0.526 174.100 174.700 -0.124 0.000 1.000 880 T CA -0.694 61.448 62.100 0.070 0.000 0.989 880 T CB 1.503 70.492 68.868 0.202 0.000 1.005 880 T HN 0.489 nan 8.240 nan 0.000 0.442 881 I N 0.066 120.478 120.570 -0.264 0.000 3.002 881 I HA 0.791 5.003 4.170 0.070 0.000 0.310 881 I C -3.136 172.663 176.117 -0.530 0.000 1.087 881 I CA -3.613 57.380 61.300 -0.511 0.000 1.017 881 I CB 2.232 39.900 38.000 -0.554 0.000 1.226 881 I HN 0.242 nan 8.210 nan 0.000 0.443 882 P HA 0.185 nan 4.420 nan 0.000 0.268 882 P C 0.476 177.673 177.300 -0.171 0.000 1.204 882 P CA 0.094 62.986 63.100 -0.347 0.000 0.768 882 P CB 0.904 32.445 31.700 -0.264 0.000 0.842 883 K N 3.252 123.614 120.400 -0.063 0.000 2.032 883 K HA -0.229 4.133 4.320 0.070 0.000 0.209 883 K C 1.262 177.831 176.600 -0.051 0.000 1.048 883 K CA 2.634 58.897 56.287 -0.040 0.000 0.927 883 K CB -2.013 30.488 32.500 0.002 0.000 0.712 883 K HN 0.683 nan 8.250 nan 0.000 0.441 884 D N -1.140 119.234 120.400 -0.043 0.000 2.137 884 D HA 0.246 4.928 4.640 0.070 0.000 0.193 884 D C 1.237 177.495 176.300 -0.069 0.000 0.993 884 D CA 1.509 55.483 54.000 -0.043 0.000 0.846 884 D CB -0.450 40.331 40.800 -0.031 0.000 0.990 884 D HN 0.897 nan 8.370 nan 0.000 0.448 885 G N -1.830 106.909 108.800 -0.102 0.000 2.350 885 G HA2 0.319 4.321 3.960 0.070 0.000 0.305 885 G HA3 0.319 4.321 3.960 0.070 0.000 0.305 885 G C -1.319 173.493 174.900 -0.148 0.000 1.479 885 G CA -0.869 44.150 45.100 -0.135 0.000 0.949 885 G HN 0.219 nan 8.290 nan 0.000 0.651 886 L N 0.476 121.586 121.223 -0.187 0.000 2.475 886 L HA 0.394 4.776 4.340 0.070 0.000 0.253 886 L C 2.214 179.030 176.870 -0.090 0.000 1.198 886 L CA -0.456 54.286 54.840 -0.163 0.000 0.814 886 L CB 0.783 42.712 42.059 -0.217 0.000 1.134 886 L HN 0.849 nan 8.230 nan 0.000 0.478 887 K N 0.116 120.476 120.400 -0.067 0.000 2.097 887 K HA -0.113 4.249 4.320 0.070 0.000 0.206 887 K C 0.594 177.177 176.600 -0.029 0.000 1.049 887 K CA 1.124 57.385 56.287 -0.043 0.000 0.933 887 K CB 0.139 32.616 32.500 -0.038 0.000 0.717 887 K HN 0.449 nan 8.250 nan 0.000 0.442 888 S N 0.157 115.845 115.700 -0.021 0.000 2.539 888 S HA 0.148 4.659 4.470 0.070 0.000 0.235 888 S C -0.041 174.586 174.600 0.045 0.000 1.326 888 S CA -0.766 57.439 58.200 0.008 0.000 1.183 888 S CB 1.369 64.576 63.200 0.012 0.000 1.073 888 S HN 0.273 nan 8.310 nan 0.000 0.480 889 Q N 3.750 123.571 119.800 0.034 0.000 2.167 889 Q HA 0.138 4.520 4.340 0.070 0.000 0.202 889 Q C 1.987 178.074 176.000 0.145 0.000 0.970 889 Q CA 2.135 57.988 55.803 0.082 0.000 0.855 889 Q CB -0.272 28.486 28.738 0.034 0.000 0.911 889 Q HN 0.866 nan 8.270 nan 0.000 0.438 890 A N -0.038 122.831 122.820 0.082 0.000 1.898 890 A HA -0.021 4.340 4.320 0.070 0.000 0.216 890 A C 2.244 179.868 177.584 0.067 0.000 1.181 890 A CA 1.675 53.751 52.037 0.064 0.000 0.620 890 A CB -1.071 17.949 19.000 0.034 0.000 0.819 890 A HN 0.456 nan 8.150 nan 0.000 0.442 891 A N -1.027 121.835 122.820 0.070 0.000 1.902 891 A HA -0.047 4.314 4.320 0.070 0.000 0.217 891 A C 2.080 179.717 177.584 0.089 0.000 1.181 891 A CA 1.585 53.657 52.037 0.058 0.000 0.623 891 A CB -0.759 18.266 19.000 0.042 0.000 0.818 891 A HN 0.744 nan 8.150 nan 0.000 0.443 892 F N 0.778 120.728 119.950 -0.001 0.000 2.075 892 F HA -0.185 4.384 4.527 0.069 0.000 0.297 892 F C 2.176 177.992 175.800 0.027 0.000 1.113 892 F CA 2.329 60.339 58.000 0.016 0.000 1.218 892 F CB -0.190 38.808 39.000 -0.003 0.000 0.984 892 F HN 0.273 nan 8.300 nan 0.000 0.472 893 E N 0.785 120.988 120.200 0.005 0.000 2.085 893 E HA -0.265 4.127 4.350 0.070 0.000 0.194 893 E C 2.147 178.668 176.600 -0.131 0.000 0.994 893 E CA 1.701 58.040 56.400 -0.102 0.000 0.801 893 E CB -0.452 29.282 29.700 0.056 0.000 0.743 893 E HN 0.684 nan 8.360 nan 0.000 0.453 894 E N -0.359 119.803 120.200 -0.063 0.000 2.058 894 E HA -0.246 4.146 4.350 0.070 0.000 0.194 894 E C 2.150 178.713 176.600 -0.062 0.000 0.997 894 E CA 1.528 57.900 56.400 -0.047 0.000 0.801 894 E CB -0.241 29.448 29.700 -0.019 0.000 0.746 894 E HN 0.359 nan 8.360 nan 0.000 0.450 895 M N 0.322 119.882 119.600 -0.068 0.000 2.117 895 M HA -0.189 4.333 4.480 0.070 0.000 0.262 895 M C 2.514 178.813 176.300 -0.002 0.000 1.065 895 M CA 1.557 56.859 55.300 0.003 0.000 1.114 895 M CB -0.068 32.562 32.600 0.050 0.000 1.361 895 M HN -0.003 nan 8.290 nan 0.000 0.408 896 R N -0.790 119.567 120.500 -0.238 0.000 2.081 896 R HA -0.131 4.251 4.340 0.070 0.000 0.235 896 R C 1.813 178.082 176.300 -0.052 0.000 1.131 896 R CA 2.221 58.185 56.100 -0.228 0.000 0.960 896 R CB -0.404 29.571 30.300 -0.541 0.000 0.856 896 R HN 0.370 nan 8.270 nan 0.000 0.436 897 T N 0.480 114.994 114.554 -0.068 0.000 2.788 897 T HA -0.096 4.295 4.350 0.070 0.000 0.268 897 T C 1.363 176.062 174.700 -0.002 0.000 1.044 897 T CA 1.738 63.832 62.100 -0.009 0.000 1.139 897 T CB -0.327 68.529 68.868 -0.020 0.000 0.867 897 T HN 0.482 nan 8.240 nan 0.000 0.454 898 N N -0.251 118.426 118.700 -0.038 0.000 2.120 898 N HA -0.096 4.686 4.740 0.070 0.000 0.188 898 N C 1.564 176.972 175.510 -0.170 0.000 1.024 898 N CA 1.078 54.057 53.050 -0.119 0.000 0.852 898 N CB -0.175 38.202 38.487 -0.184 0.000 1.003 898 N HN 0.379 nan 8.380 nan 0.000 0.424 899 Y N 1.025 121.297 120.300 -0.045 0.000 2.395 899 Y HA 0.066 4.658 4.550 0.070 0.000 0.293 899 Y C 1.988 177.891 175.900 0.006 0.000 1.123 899 Y CA 0.532 58.609 58.100 -0.038 0.000 1.227 899 Y CB -0.007 38.415 38.460 -0.062 0.000 1.012 899 Y HN 0.067 nan 8.280 nan 0.000 0.552 900 I N 0.139 120.812 120.570 0.171 0.000 2.315 900 I HA -0.307 3.904 4.170 0.070 0.000 0.248 900 I C 2.618 178.821 176.117 0.143 0.000 1.117 900 I CA 1.512 62.943 61.300 0.219 0.000 1.404 900 I CB -0.533 37.642 38.000 0.290 0.000 1.071 900 I HN 0.206 nan 8.210 nan 0.000 0.419 901 K N 0.503 120.934 120.400 0.052 0.000 2.057 901 K HA -0.190 4.172 4.320 0.070 0.000 0.207 901 K C 1.867 178.445 176.600 -0.038 0.000 1.049 901 K CA 1.469 57.748 56.287 -0.013 0.000 0.931 901 K CB -0.783 31.690 32.500 -0.045 0.000 0.714 901 K HN 0.328 nan 8.250 nan 0.000 0.440 902 E N 0.105 120.275 120.200 -0.050 0.000 2.085 902 E HA -0.142 4.249 4.350 0.070 0.000 0.194 902 E C 2.100 178.690 176.600 -0.015 0.000 0.994 902 E CA 1.309 57.674 56.400 -0.059 0.000 0.801 902 E CB -0.327 29.321 29.700 -0.087 0.000 0.743 902 E HN 0.401 nan 8.360 nan 0.000 0.453 903 L N 1.283 122.529 121.223 0.039 0.000 2.046 903 L HA -0.120 4.262 4.340 0.070 0.000 0.208 903 L C 2.378 179.290 176.870 0.070 0.000 1.077 903 L CA 1.519 56.395 54.840 0.059 0.000 0.747 903 L CB -0.317 41.798 42.059 0.092 0.000 0.896 903 L HN -0.066 nan 8.230 nan 0.000 0.432 904 R N 0.385 120.907 120.500 0.035 0.000 2.083 904 R HA -0.179 4.202 4.340 0.070 0.000 0.237 904 R C 2.332 178.508 176.300 -0.207 0.000 1.137 904 R CA 2.075 58.054 56.100 -0.201 0.000 0.951 904 R CB -0.541 29.577 30.300 -0.304 0.000 0.851 904 R HN 0.469 nan 8.270 nan 0.000 0.434 905 K N 0.115 120.436 120.400 -0.130 0.000 2.103 905 K HA -0.039 4.323 4.320 0.070 0.000 0.204 905 K C 1.947 178.494 176.600 -0.089 0.000 1.052 905 K CA 1.571 57.790 56.287 -0.114 0.000 0.945 905 K CB -0.608 31.841 32.500 -0.085 0.000 0.722 905 K HN 0.128 nan 8.250 nan 0.000 0.443 906 M N 1.381 120.943 119.600 -0.064 0.000 2.213 906 M HA -0.048 4.474 4.480 0.070 0.000 0.263 906 M C 1.957 178.229 176.300 -0.047 0.000 1.062 906 M CA 1.679 56.952 55.300 -0.044 0.000 1.105 906 M CB -0.046 32.536 32.600 -0.031 0.000 1.385 906 M HN 0.317 nan 8.290 nan 0.000 0.417 907 V N -2.886 116.992 119.914 -0.061 0.000 3.646 907 V HA 0.189 4.351 4.120 0.070 0.000 0.277 907 V C 0.489 176.518 176.094 -0.108 0.000 1.274 907 V CA -0.028 62.234 62.300 -0.063 0.000 1.164 907 V CB -1.918 29.887 31.823 -0.030 0.000 0.926 907 V HN 0.261 nan 8.190 nan 0.000 0.442 908 T N 2.722 117.202 114.554 -0.123 0.000 2.907 908 T HA 0.587 4.979 4.350 0.070 0.000 0.298 908 T C 0.221 174.877 174.700 -0.074 0.000 1.017 908 T CA 0.561 62.584 62.100 -0.128 0.000 1.118 908 T CB 1.119 69.911 68.868 -0.126 0.000 0.948 908 T HN 0.888 nan 8.240 nan 0.000 0.531 909 K N -0.425 119.938 120.400 -0.061 0.000 2.185 909 K HA 0.857 5.219 4.320 0.070 0.000 0.240 909 K C 0.010 176.593 176.600 -0.027 0.000 0.983 909 K CA -0.322 55.944 56.287 -0.035 0.000 0.873 909 K CB 0.301 32.786 32.500 -0.024 0.000 1.118 909 K HN 1.148 nan 8.250 nan 0.000 0.441 913 N N 0.806 119.508 118.700 0.003 0.000 3.111 913 N HA 0.080 4.862 4.740 0.070 0.000 0.200 913 N C 0.958 176.486 175.510 0.031 0.000 1.464 913 N CA 0.513 53.574 53.050 0.019 0.000 0.758 913 N CB 0.873 39.367 38.487 0.013 0.000 1.548 913 N HN 0.809 nan 8.380 nan 0.000 0.595 914 S N -0.472 115.270 115.700 0.071 0.000 2.374 914 S HA -0.128 4.383 4.470 0.070 0.000 0.227 914 S C 2.031 176.777 174.600 0.242 0.000 1.037 914 S CA 1.636 59.932 58.200 0.160 0.000 1.024 914 S CB -0.592 62.770 63.200 0.270 0.000 0.861 914 S HN 0.447 nan 8.310 nan 0.000 0.456 915 G N 1.239 110.142 108.800 0.172 0.000 2.491 915 G HA2 -0.183 3.818 3.960 0.070 0.000 0.218 915 G HA3 -0.183 3.818 3.960 0.070 0.000 0.218 915 G C 1.839 176.823 174.900 0.139 0.000 1.180 915 G CA 1.836 47.030 45.100 0.157 0.000 0.774 915 G HN 0.840 nan 8.290 nan 0.000 0.562 916 Q N 0.102 119.952 119.800 0.083 0.000 2.123 916 Q HA 0.029 4.411 4.340 0.070 0.000 0.199 916 Q C 2.746 178.774 176.000 0.046 0.000 0.966 916 Q CA 2.110 57.949 55.803 0.061 0.000 0.845 916 Q CB -0.900 27.858 28.738 0.034 0.000 0.907 916 Q HN 0.602 nan 8.270 nan 0.000 0.439 917 S N -1.331 114.364 115.700 -0.009 0.000 2.368 917 S HA -0.141 4.370 4.470 0.070 0.000 0.224 917 S C 1.784 176.286 174.600 -0.163 0.000 1.029 917 S CA 1.484 59.602 58.200 -0.136 0.000 0.988 917 S CB -0.476 62.565 63.200 -0.265 0.000 0.838 917 S HN 0.818 nan 8.310 nan 0.000 0.462 918 W N 1.512 122.859 121.300 0.079 0.000 2.436 918 W HA 0.102 4.803 4.660 0.069 0.000 0.284 918 W C 2.796 179.436 176.519 0.202 0.000 1.225 918 W CA 0.520 57.945 57.345 0.134 0.000 1.271 918 W CB -0.263 29.242 29.460 0.074 0.000 1.114 918 W HN 0.391 nan 8.180 nan 0.000 0.559 919 Q N 0.010 119.997 119.800 0.312 0.000 2.084 919 Q HA -0.214 4.168 4.340 0.070 0.000 0.202 919 Q C 2.243 178.400 176.000 0.262 0.000 0.978 919 Q CA 1.434 57.385 55.803 0.246 0.000 0.844 919 Q CB -0.334 28.488 28.738 0.140 0.000 0.898 919 Q HN 0.284 nan 8.270 nan 0.000 0.426 920 R N -0.211 120.397 120.500 0.179 0.000 2.090 920 R HA -0.117 4.265 4.340 0.070 0.000 0.228 920 R C 2.034 178.413 176.300 0.131 0.000 1.110 920 R CA 0.847 57.021 56.100 0.123 0.000 0.973 920 R CB -0.163 30.172 30.300 0.059 0.000 0.869 920 R HN 0.212 nan 8.270 nan 0.000 0.440 921 F N 0.378 120.342 119.950 0.024 0.000 2.171 921 F HA -0.256 4.314 4.527 0.071 0.000 0.300 921 F C 1.914 177.774 175.800 0.101 0.000 1.090 921 F CA 1.596 59.593 58.000 -0.004 0.000 1.293 921 F CB -0.466 38.494 39.000 -0.066 0.000 1.013 921 F HN 0.103 nan 8.300 nan 0.000 0.486 922 Y N 0.986 121.398 120.300 0.187 0.000 2.200 922 Y HA -0.209 4.383 4.550 0.070 0.000 0.290 922 Y C 2.413 178.319 175.900 0.009 0.000 1.137 922 Y CA 2.057 60.246 58.100 0.149 0.000 1.163 922 Y CB -0.693 37.897 38.460 0.216 0.000 0.988 922 Y HN 0.187 nan 8.280 nan 0.000 0.518 923 Q N 0.087 119.900 119.800 0.022 0.000 2.084 923 Q HA -0.156 4.226 4.340 0.070 0.000 0.202 923 Q C 2.271 178.158 176.000 -0.189 0.000 0.978 923 Q CA 2.008 57.752 55.803 -0.098 0.000 0.844 923 Q CB -0.167 28.596 28.738 0.043 0.000 0.898 923 Q HN 0.530 nan 8.270 nan 0.000 0.426 924 L N 0.097 121.196 121.223 -0.207 0.000 2.109 924 L HA -0.125 4.256 4.340 0.070 0.000 0.207 924 L C 2.650 179.290 176.870 -0.383 0.000 1.086 924 L CA 1.529 56.217 54.840 -0.255 0.000 0.760 924 L CB -0.900 40.996 42.059 -0.271 0.000 0.910 924 L HN 0.402 nan 8.230 nan 0.000 0.437 925 T N -2.871 111.339 114.554 -0.575 0.000 2.904 925 T HA -0.101 4.291 4.350 0.070 0.000 0.267 925 T C 2.180 176.784 174.700 -0.160 0.000 1.059 925 T CA 1.305 62.999 62.100 -0.678 0.000 1.137 925 T CB -0.313 67.872 68.868 -1.138 0.000 0.879 925 T HN 0.308 nan 8.240 nan 0.000 0.467 926 K N 1.165 121.485 120.400 -0.133 0.000 2.097 926 K HA 0.225 4.587 4.320 0.070 0.000 0.205 926 K C 2.234 178.788 176.600 -0.077 0.000 1.050 926 K CA 1.407 57.593 56.287 -0.169 0.000 0.938 926 K CB -1.305 30.856 32.500 -0.565 0.000 0.718 926 K HN 0.398 nan 8.250 nan 0.000 0.442 927 L N 0.520 121.683 121.223 -0.100 0.000 2.017 927 L HA 0.004 4.386 4.340 0.070 0.000 0.208 927 L C 2.446 179.308 176.870 -0.014 0.000 1.073 927 L CA 1.537 56.368 54.840 -0.014 0.000 0.745 927 L CB -0.322 41.765 42.059 0.046 0.000 0.894 927 L HN 0.415 nan 8.230 nan 0.000 0.432 928 L N -0.670 120.499 121.223 -0.090 0.000 2.012 928 L HA -0.248 4.133 4.340 0.070 0.000 0.210 928 L C 2.283 179.091 176.870 -0.103 0.000 1.073 928 L CA 1.530 56.281 54.840 -0.150 0.000 0.748 928 L CB -0.848 41.107 42.059 -0.173 0.000 0.891 928 L HN 0.283 nan 8.230 nan 0.000 0.431 929 D N -0.422 120.010 120.400 0.053 0.000 2.123 929 D HA -0.170 4.512 4.640 0.070 0.000 0.196 929 D C 2.381 178.765 176.300 0.140 0.000 0.992 929 D CA 1.650 55.757 54.000 0.178 0.000 0.833 929 D CB -0.140 40.919 40.800 0.432 0.000 0.954 929 D HN 0.327 nan 8.370 nan 0.000 0.455 930 S N -0.396 115.354 115.700 0.084 0.000 2.442 930 S HA -0.127 4.385 4.470 0.070 0.000 0.236 930 S C 1.858 176.473 174.600 0.024 0.000 1.007 930 S CA 0.591 58.833 58.200 0.069 0.000 0.965 930 S CB -0.209 63.010 63.200 0.032 0.000 0.773 930 S HN 0.068 nan 8.310 nan 0.000 0.504 931 M N 1.335 120.901 119.600 -0.058 0.000 2.296 931 M HA -0.008 4.514 4.480 0.070 0.000 0.265 931 M C 1.984 178.221 176.300 -0.105 0.000 1.064 931 M CA 1.239 56.474 55.300 -0.108 0.000 1.109 931 M CB -1.535 30.941 32.600 -0.207 0.000 1.396 931 M HN 0.450 nan 8.290 nan 0.000 0.430 932 H N 0.542 119.579 119.070 -0.056 0.000 2.319 932 H HA -0.128 4.469 4.556 0.068 0.000 0.299 932 H C 1.605 176.940 175.328 0.012 0.000 1.092 932 H CA 1.531 57.546 56.048 -0.055 0.000 1.302 932 H CB -0.286 29.401 29.762 -0.125 0.000 1.373 932 H HN 0.332 nan 8.280 nan 0.000 0.497 933 D N 0.457 120.967 120.400 0.184 0.000 2.144 933 D HA -0.112 4.570 4.640 0.070 0.000 0.199 933 D C 2.410 178.743 176.300 0.056 0.000 0.984 933 D CA 0.371 54.443 54.000 0.120 0.000 0.834 933 D CB -0.371 40.494 40.800 0.109 0.000 0.955 933 D HN 0.175 nan 8.370 nan 0.000 0.465 934 L N 0.598 121.836 121.223 0.026 0.000 2.027 934 L HA -0.119 4.262 4.340 0.070 0.000 0.206 934 L C 2.197 179.044 176.870 -0.038 0.000 1.074 934 L CA 1.352 56.182 54.840 -0.017 0.000 0.745 934 L CB -0.557 41.480 42.059 -0.036 0.000 0.898 934 L HN -0.141 nan 8.230 nan 0.000 0.433 935 V N -0.852 119.037 119.914 -0.042 0.000 2.407 935 V HA -0.266 3.895 4.120 0.070 0.000 0.248 935 V C 2.803 178.858 176.094 -0.065 0.000 1.055 935 V CA 1.761 64.011 62.300 -0.083 0.000 1.049 935 V CB -0.790 30.979 31.823 -0.091 0.000 0.662 935 V HN 0.665 nan 8.190 nan 0.000 0.455 936 S N -0.108 115.594 115.700 0.003 0.000 2.370 936 S HA -0.247 4.265 4.470 0.070 0.000 0.226 936 S C 1.752 176.351 174.600 -0.001 0.000 1.033 936 S CA 1.986 60.198 58.200 0.019 0.000 1.011 936 S CB -0.414 62.826 63.200 0.067 0.000 0.852 936 S HN 0.654 nan 8.310 nan 0.000 0.457 937 D N 1.116 121.518 120.400 0.005 0.000 2.144 937 D HA -0.001 4.681 4.640 0.070 0.000 0.200 937 D C 1.969 178.272 176.300 0.005 0.000 0.978 937 D CA 0.814 54.824 54.000 0.017 0.000 0.833 937 D CB -0.394 40.414 40.800 0.013 0.000 0.961 937 D HN 0.396 nan 8.370 nan 0.000 0.470 938 L N 0.171 121.362 121.223 -0.054 0.000 2.056 938 L HA -0.108 4.274 4.340 0.070 0.000 0.207 938 L C 2.499 179.312 176.870 -0.095 0.000 1.078 938 L CA 0.605 55.398 54.840 -0.079 0.000 0.749 938 L CB -0.275 41.695 42.059 -0.148 0.000 0.901 938 L HN 0.035 nan 8.230 nan 0.000 0.433 939 L N -0.441 120.651 121.223 -0.219 0.000 2.093 939 L HA -0.209 4.172 4.340 0.070 0.000 0.208 939 L C 2.608 179.173 176.870 -0.509 0.000 1.085 939 L CA 1.156 55.685 54.840 -0.519 0.000 0.755 939 L CB -0.410 41.318 42.059 -0.552 0.000 0.904 939 L HN 0.336 nan 8.230 nan 0.000 0.435 940 E N 0.224 120.348 120.200 -0.128 0.000 2.058 940 E HA -0.295 4.097 4.350 0.070 0.000 0.194 940 E C 2.166 178.874 176.600 0.180 0.000 0.997 940 E CA 1.531 57.975 56.400 0.072 0.000 0.801 940 E CB -0.158 29.608 29.700 0.110 0.000 0.746 940 E HN 0.379 nan 8.360 nan 0.000 0.450 941 F N 0.707 120.682 119.950 0.042 0.000 2.134 941 F HA -0.248 4.284 4.527 0.008 0.000 0.299 941 F C 2.571 178.514 175.800 0.239 0.000 1.097 941 F CA 1.627 59.711 58.000 0.140 0.000 1.264 941 F CB -0.467 38.583 39.000 0.084 0.000 1.001 941 F HN 0.258 nan 8.300 nan 0.000 0.479 942 C N 0.372 119.898 119.300 0.377 0.000 2.432 942 C HA -0.218 4.284 4.460 0.070 0.000 0.277 942 C C 2.831 178.086 174.990 0.441 0.000 1.249 942 C CA 1.101 60.353 59.018 0.390 0.000 1.725 942 C CB -1.701 26.171 27.740 0.221 0.000 2.028 942 C HN 0.494 nan 8.230 nan 0.000 0.477 943 F N 0.064 120.183 119.950 0.282 0.000 2.171 943 F HA 0.010 4.580 4.527 0.070 0.000 0.300 943 F C 2.235 178.170 175.800 0.226 0.000 1.090 943 F CA 1.369 59.499 58.000 0.216 0.000 1.293 943 F CB -1.863 37.232 39.000 0.158 0.000 1.013 943 F HN 0.407 nan 8.300 nan 0.000 0.486 944 Y N 1.579 122.040 120.300 0.267 0.000 2.114 944 Y HA -0.270 4.359 4.550 0.131 0.000 0.284 944 Y C 2.809 178.758 175.900 0.083 0.000 1.143 944 Y CA 2.528 60.692 58.100 0.107 0.000 1.135 944 Y CB -0.883 37.554 38.460 -0.038 0.000 0.980 944 Y HN 0.133 nan 8.280 nan 0.000 0.499 945 T N -1.735 112.854 114.554 0.059 0.000 2.821 945 T HA -0.240 4.152 4.350 0.070 0.000 0.267 945 T C 1.822 176.651 174.700 0.216 0.000 1.046 945 T CA 1.296 63.432 62.100 0.059 0.000 1.139 945 T CB -1.227 67.797 68.868 0.260 0.000 0.871 945 T HN 0.389 nan 8.240 nan 0.000 0.454 946 F N 3.690 123.709 119.950 0.115 0.000 2.075 946 F HA -0.018 4.547 4.527 0.065 0.000 0.297 946 F C 2.680 178.376 175.800 -0.174 0.000 1.113 946 F CA 1.746 59.596 58.000 -0.250 0.000 1.218 946 F CB -0.315 38.485 39.000 -0.334 0.000 0.984 946 F HN 0.186 nan 8.300 nan 0.000 0.472 947 R N -0.160 120.298 120.500 -0.071 0.000 2.189 947 R HA -0.050 4.332 4.340 0.070 0.000 0.223 947 R C 0.749 176.913 176.300 -0.226 0.000 1.092 947 R CA 1.563 57.556 56.100 -0.179 0.000 0.989 947 R CB -0.565 29.713 30.300 -0.036 0.000 0.876 947 R HN 0.187 nan 8.270 nan 0.000 0.457 948 E N 1.265 121.310 120.200 -0.259 0.000 2.496 948 E HA 0.044 4.435 4.350 0.070 0.000 0.202 948 E C 0.992 177.514 176.600 -0.130 0.000 1.021 948 E CA 0.386 56.650 56.400 -0.228 0.000 1.015 948 E CB 1.128 30.601 29.700 -0.378 0.000 1.102 948 E HN 0.471 nan 8.360 nan 0.000 0.452 949 S N -0.288 115.352 115.700 -0.100 0.000 2.383 949 S HA -0.273 4.238 4.470 0.070 0.000 0.229 949 S C 1.967 176.585 174.600 0.029 0.000 1.030 949 S CA 1.585 59.803 58.200 0.031 0.000 1.002 949 S CB -0.393 62.851 63.200 0.072 0.000 0.829 949 S HN 0.433 nan 8.310 nan 0.000 0.467 950 H N 2.324 121.349 119.070 -0.075 0.000 2.293 950 H HA 0.171 4.769 4.556 0.070 0.000 0.300 950 H C 2.306 177.611 175.328 -0.037 0.000 1.082 950 H CA 1.889 57.906 56.048 -0.052 0.000 1.308 950 H CB -0.918 28.804 29.762 -0.067 0.000 1.375 950 H HN 0.451 nan 8.280 nan 0.000 0.495 951 A N 0.434 123.214 122.820 -0.066 0.000 1.933 951 A HA -0.087 4.275 4.320 0.070 0.000 0.218 951 A C 2.394 179.920 177.584 -0.097 0.000 1.175 951 A CA 1.618 53.595 52.037 -0.099 0.000 0.628 951 A CB -0.745 18.237 19.000 -0.029 0.000 0.814 951 A HN 0.492 nan 8.150 nan 0.000 0.444 952 L N -1.862 119.320 121.223 -0.068 0.000 2.492 952 L HA 0.042 4.423 4.340 0.070 0.000 0.223 952 L C 0.370 177.224 176.870 -0.028 0.000 1.132 952 L CA 0.435 55.256 54.840 -0.032 0.000 0.850 952 L CB -0.188 41.862 42.059 -0.014 0.000 0.966 952 L HN 0.351 nan 8.230 nan 0.000 0.454 953 K N -0.086 120.278 120.400 -0.060 0.000 3.117 953 K HA -0.144 4.218 4.320 0.070 0.000 0.269 953 K C -0.631 175.965 176.600 -0.007 0.000 1.098 953 K CA 0.010 56.266 56.287 -0.051 0.000 0.785 953 K CB -1.850 30.615 32.500 -0.059 0.000 1.242 953 K HN 0.076 nan 8.250 nan 0.000 0.491 954 V N 1.632 121.561 119.914 0.026 0.000 2.370 954 V HA 0.138 4.300 4.120 0.070 0.000 0.279 954 V C 0.575 176.686 176.094 0.028 0.000 1.029 954 V CA -0.473 61.829 62.300 0.004 0.000 0.870 954 V CB 1.430 33.270 31.823 0.028 0.000 0.984 954 V HN 0.164 nan 8.190 nan 0.000 0.451 955 E N 4.157 124.331 120.200 -0.044 0.000 2.277 955 E HA 0.586 4.978 4.350 0.070 0.000 0.274 955 E C -1.458 175.094 176.600 -0.079 0.000 1.022 955 E CA -0.356 56.065 56.400 0.036 0.000 0.853 955 E CB 1.551 31.268 29.700 0.028 0.000 1.086 955 E HN 0.488 nan 8.360 nan 0.000 0.397 956 F N 2.044 122.055 119.950 0.101 0.000 2.529 956 F HA 0.323 4.888 4.527 0.064 0.000 0.320 956 F C -1.959 173.903 175.800 0.104 0.000 1.118 956 F CA -2.236 55.847 58.000 0.139 0.000 0.915 956 F CB 1.508 40.654 39.000 0.243 0.000 1.161 956 F HN 0.286 nan 8.300 nan 0.000 0.445 957 P HA 0.228 nan 4.420 nan 0.000 0.274 957 P C 0.197 177.586 177.300 0.147 0.000 1.237 957 P CA -0.201 62.989 63.100 0.150 0.000 0.793 957 P CB 1.252 33.016 31.700 0.107 0.000 0.977 958 A N 2.051 124.931 122.820 0.099 0.000 1.927 958 A HA -0.273 4.089 4.320 0.070 0.000 0.220 958 A C 2.154 179.765 177.584 0.044 0.000 1.185 958 A CA 2.712 54.792 52.037 0.072 0.000 0.639 958 A CB -1.332 17.699 19.000 0.051 0.000 0.820 958 A HN 0.598 nan 8.150 nan 0.000 0.451 959 M N -1.129 118.493 119.600 0.036 0.000 2.108 959 M HA -0.094 4.428 4.480 0.070 0.000 0.261 959 M C 1.687 177.945 176.300 -0.069 0.000 1.066 959 M CA 1.732 57.028 55.300 -0.006 0.000 1.107 959 M CB -0.575 32.033 32.600 0.013 0.000 1.356 959 M HN 0.247 nan 8.290 nan 0.000 0.406 960 L N -1.029 120.183 121.223 -0.018 0.000 2.109 960 L HA -0.046 4.335 4.340 0.070 0.000 0.207 960 L C 2.304 179.102 176.870 -0.120 0.000 1.086 960 L CA 0.939 55.727 54.840 -0.086 0.000 0.760 960 L CB -0.736 41.427 42.059 0.173 0.000 0.910 960 L HN 0.157 nan 8.230 nan 0.000 0.437 961 V N -0.689 119.243 119.914 0.030 0.000 2.407 961 V HA -0.296 3.866 4.120 0.070 0.000 0.248 961 V C 2.375 178.406 176.094 -0.104 0.000 1.055 961 V CA 1.671 63.994 62.300 0.038 0.000 1.049 961 V CB -0.475 31.443 31.823 0.159 0.000 0.662 961 V HN 0.474 nan 8.190 nan 0.000 0.455 962 E N -0.045 120.099 120.200 -0.094 0.000 2.031 962 E HA -0.199 4.193 4.350 0.070 0.000 0.193 962 E C 2.194 178.670 176.600 -0.206 0.000 0.994 962 E CA 1.659 57.989 56.400 -0.116 0.000 0.800 962 E CB -0.216 29.436 29.700 -0.080 0.000 0.752 962 E HN 0.539 nan 8.360 nan 0.000 0.447 963 I N 0.838 121.227 120.570 -0.302 0.000 2.179 963 I HA -0.287 3.925 4.170 0.070 0.000 0.242 963 I C 2.334 178.181 176.117 -0.451 0.000 1.088 963 I CA 1.164 62.199 61.300 -0.442 0.000 1.357 963 I CB -0.209 37.313 38.000 -0.798 0.000 1.051 963 I HN 0.114 nan 8.210 nan 0.000 0.409 964 I N -0.182 120.072 120.570 -0.527 0.000 2.315 964 I HA -0.229 3.983 4.170 0.070 0.000 0.248 964 I C 2.547 178.324 176.117 -0.567 0.000 1.117 964 I CA 0.989 61.960 61.300 -0.549 0.000 1.404 964 I CB -0.322 37.097 38.000 -0.968 0.000 1.071 964 I HN 0.109 nan 8.210 nan 0.000 0.419 965 S N 0.222 115.638 115.700 -0.474 0.000 2.399 965 S HA -0.249 4.263 4.470 0.070 0.000 0.231 965 S C 1.630 176.102 174.600 -0.212 0.000 1.022 965 S CA 1.911 59.956 58.200 -0.259 0.000 0.983 965 S CB -0.325 62.808 63.200 -0.112 0.000 0.803 965 S HN 0.557 nan 8.310 nan 0.000 0.480 966 D N 0.264 120.536 120.400 -0.214 0.000 2.149 966 D HA -0.055 4.627 4.640 0.070 0.000 0.206 966 D C 2.191 178.364 176.300 -0.211 0.000 0.967 966 D CA 0.796 54.693 54.000 -0.172 0.000 0.848 966 D CB 0.013 40.727 40.800 -0.143 0.000 0.998 966 D HN 0.095 nan 8.370 nan 0.000 0.474 967 Q N 0.177 119.835 119.800 -0.236 0.000 2.123 967 Q HA -0.049 4.332 4.340 0.070 0.000 0.199 967 Q C 2.433 178.237 176.000 -0.327 0.000 0.966 967 Q CA 0.368 56.042 55.803 -0.216 0.000 0.845 967 Q CB -0.447 28.306 28.738 0.023 0.000 0.907 967 Q HN 0.420 nan 8.270 nan 0.000 0.439 968 L N 1.670 122.521 121.223 -0.621 0.000 1.971 968 L HA -0.170 4.212 4.340 0.070 0.000 0.215 968 L C -0.611 175.906 176.870 -0.589 0.000 1.072 968 L CA 1.914 56.048 54.840 -1.177 0.000 0.758 968 L CB -1.159 40.312 42.059 -0.980 0.000 0.889 968 L HN 0.170 nan 8.230 nan 0.000 0.433 969 P HA -0.177 nan 4.420 nan 0.000 0.217 969 P C 1.093 178.317 177.300 -0.127 0.000 1.150 969 P CA 1.591 64.579 63.100 -0.188 0.000 0.832 969 P CB -0.035 31.586 31.700 -0.132 0.000 0.787 970 K N -0.184 120.137 120.400 -0.132 0.000 2.001 970 K HA -0.054 4.308 4.320 0.070 0.000 0.208 970 K C 2.241 178.835 176.600 -0.011 0.000 1.048 970 K CA 1.244 57.496 56.287 -0.058 0.000 0.932 970 K CB -0.808 31.634 32.500 -0.097 0.000 0.715 970 K HN -0.042 nan 8.250 nan 0.000 0.437 971 V N 1.968 121.864 119.914 -0.029 0.000 2.261 971 V HA -0.234 3.928 4.120 0.070 0.000 0.246 971 V C 1.976 178.124 176.094 0.090 0.000 1.047 971 V CA 1.802 64.161 62.300 0.097 0.000 1.015 971 V CB -0.428 31.564 31.823 0.282 0.000 0.642 971 V HN 0.333 nan 8.190 nan 0.000 0.446 972 E N 0.653 120.864 120.200 0.019 0.000 2.265 972 E HA -0.150 4.242 4.350 0.070 0.000 0.196 972 E C 2.097 178.714 176.600 0.029 0.000 0.996 972 E CA 1.415 57.836 56.400 0.035 0.000 0.832 972 E CB -0.161 29.526 29.700 -0.021 0.000 0.756 972 E HN 0.744 nan 8.360 nan 0.000 0.491 973 S N -0.851 114.857 115.700 0.013 0.000 2.631 973 S HA 0.191 4.703 4.470 0.070 0.000 0.217 973 S C 1.426 176.048 174.600 0.036 0.000 0.958 973 S CA 0.252 58.463 58.200 0.018 0.000 0.920 973 S CB 0.523 63.727 63.200 0.006 0.000 0.776 973 S HN 0.317 nan 8.310 nan 0.000 0.517 974 G N 2.140 110.972 108.800 0.054 0.000 2.136 974 G HA2 -0.295 3.707 3.960 0.070 0.000 0.242 974 G HA3 -0.295 3.707 3.960 0.070 0.000 0.242 974 G C 0.456 175.398 174.900 0.070 0.000 0.989 974 G CA 0.248 45.385 45.100 0.062 0.000 0.682 974 G HN 0.587 nan 8.290 nan 0.000 0.522 975 N N 0.257 119.011 118.700 0.090 0.000 2.336 975 N HA 0.335 5.117 4.740 0.070 0.000 0.189 975 N C 0.986 176.612 175.510 0.193 0.000 1.113 975 N CA 0.633 53.751 53.050 0.115 0.000 0.858 975 N CB -0.011 38.548 38.487 0.120 0.000 0.970 975 N HN 0.689 nan 8.380 nan 0.000 0.471 976 A N 1.313 124.263 122.820 0.217 0.000 2.249 976 A HA 0.258 4.620 4.320 0.070 0.000 0.314 976 A C -0.179 177.476 177.584 0.117 0.000 1.290 976 A CA -0.518 51.695 52.037 0.293 0.000 0.893 976 A CB 0.482 19.684 19.000 0.337 0.000 1.165 976 A HN 0.235 nan 8.150 nan 0.000 0.530 977 K N 4.443 124.860 120.400 0.028 0.000 2.281 977 K HA 0.473 4.835 4.320 0.070 0.000 0.272 977 K C -2.880 173.680 176.600 -0.067 0.000 1.048 977 K CA -1.974 54.299 56.287 -0.022 0.000 0.898 977 K CB 1.023 33.493 32.500 -0.050 0.000 1.128 977 K HN 0.341 nan 8.250 nan 0.000 0.460 978 P HA 0.123 nan 4.420 nan 0.000 0.280 978 P C -0.992 176.132 177.300 -0.294 0.000 1.244 978 P CA -0.242 62.594 63.100 -0.439 0.000 0.784 978 P CB 0.700 31.821 31.700 -0.964 0.000 0.913 979 L N 3.913 125.023 121.223 -0.188 0.000 2.282 979 L HA 0.448 4.830 4.340 0.070 0.000 0.288 979 L C -0.297 176.485 176.870 -0.147 0.000 1.033 979 L CA -0.685 54.107 54.840 -0.079 0.000 0.807 979 L CB 0.468 42.510 42.059 -0.029 0.000 1.209 979 L HN 0.371 nan 8.230 nan 0.000 0.423 980 Y N 1.190 121.457 120.300 -0.055 0.000 2.487 980 Y HA 0.330 4.920 4.550 0.067 0.000 0.337 980 Y C 0.420 176.207 175.900 -0.187 0.000 1.076 980 Y CA -0.375 57.719 58.100 -0.010 0.000 1.115 980 Y CB 1.671 40.162 38.460 0.052 0.000 1.235 980 Y HN 0.347 nan 8.280 nan 0.000 0.468 981 F N -0.876 119.105 119.950 0.051 0.000 2.446 981 F HA 0.049 4.617 4.527 0.068 0.000 0.292 981 F C 1.003 176.615 175.800 -0.313 0.000 1.096 981 F CA 0.631 58.507 58.000 -0.206 0.000 1.438 981 F CB 0.242 38.962 39.000 -0.466 0.000 1.107 981 F HN 0.453 nan 8.300 nan 0.000 0.546 982 H N 0.000 119.268 119.070 0.330 0.000 2.539 982 H HA 0.000 4.597 4.556 0.069 0.000 0.296 982 H CA 0.000 56.172 56.048 0.207 0.000 1.023 982 H CB 0.000 29.866 29.762 0.173 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496