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 3d90_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNXXPDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRQX GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH 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 682 Q HA 0.000 nan 4.340 nan 0.000 0.214 682 Q C 0.000 176.007 176.000 0.012 0.000 1.003 682 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 682 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 683 L N 0.878 122.109 121.223 0.012 0.000 2.599 683 L HA 0.664 5.006 4.340 0.004 0.000 0.230 683 L C 1.299 178.176 176.870 0.012 0.000 1.141 683 L CA 0.622 55.469 54.840 0.011 0.000 0.877 683 L CB -1.086 40.979 42.059 0.011 0.000 1.009 683 L HN 0.532 nan 8.230 nan 0.000 0.447 684 I N 0.766 121.345 120.570 0.015 0.000 2.395 684 I HA 0.349 4.521 4.170 0.004 0.000 0.289 684 I C -1.906 174.220 176.117 0.014 0.000 1.023 684 I CA -1.968 59.342 61.300 0.017 0.000 1.350 684 I CB 1.132 39.145 38.000 0.022 0.000 1.409 684 I HN 0.087 nan 8.210 nan 0.000 0.507 685 P HA 0.016 nan 4.420 nan 0.000 0.265 685 P C -2.041 175.265 177.300 0.009 0.000 1.187 685 P CA -0.683 62.420 63.100 0.006 0.000 0.766 685 P CB 0.061 31.763 31.700 0.003 0.000 0.820 686 P HA -0.207 nan 4.420 nan 0.000 0.216 686 P C 1.411 178.718 177.300 0.012 0.000 1.157 686 P CA 1.003 64.106 63.100 0.006 0.000 0.880 686 P CB -0.144 31.554 31.700 -0.003 0.000 0.791 687 L N -0.965 120.259 121.223 0.003 0.000 2.083 687 L HA -0.117 4.225 4.340 0.004 0.000 0.209 687 L C 2.159 179.062 176.870 0.054 0.000 1.083 687 L CA 1.664 56.514 54.840 0.016 0.000 0.752 687 L CB -1.114 40.928 42.059 -0.029 0.000 0.899 687 L HN -0.095 nan 8.230 nan 0.000 0.433 688 I N -0.698 119.899 120.570 0.045 0.000 2.315 688 I HA -0.299 3.873 4.170 0.004 0.000 0.248 688 I C 2.101 178.248 176.117 0.050 0.000 1.117 688 I CA 1.422 62.754 61.300 0.053 0.000 1.404 688 I CB -0.419 37.605 38.000 0.039 0.000 1.071 688 I HN 0.401 nan 8.210 nan 0.000 0.419 689 N N 0.601 119.326 118.700 0.041 0.000 2.188 689 N HA -0.114 4.628 4.740 0.004 0.000 0.184 689 N C 1.982 177.522 175.510 0.050 0.000 1.018 689 N CA 0.819 53.893 53.050 0.040 0.000 0.858 689 N CB 0.049 38.554 38.487 0.031 0.000 0.989 689 N HN 0.235 nan 8.380 nan 0.000 0.426 690 L N 1.064 122.317 121.223 0.051 0.000 2.017 690 L HA -0.159 4.183 4.340 0.004 0.000 0.208 690 L C 2.186 179.107 176.870 0.084 0.000 1.073 690 L CA 0.912 55.787 54.840 0.058 0.000 0.745 690 L CB -0.427 41.662 42.059 0.049 0.000 0.894 690 L HN 0.211 nan 8.230 nan 0.000 0.432 691 L N -1.192 120.090 121.223 0.099 0.000 2.043 691 L HA -0.288 4.054 4.340 0.004 0.000 0.212 691 L C 2.637 179.585 176.870 0.131 0.000 1.075 691 L CA 1.267 56.189 54.840 0.136 0.000 0.752 691 L CB -0.451 41.682 42.059 0.124 0.000 0.891 691 L HN 0.363 nan 8.230 nan 0.000 0.432 692 M N 0.113 119.765 119.600 0.087 0.000 2.175 692 M HA -0.158 4.324 4.480 0.004 0.000 0.264 692 M C 2.526 178.878 176.300 0.086 0.000 1.063 692 M CA 2.106 57.450 55.300 0.075 0.000 1.119 692 M CB -0.303 32.331 32.600 0.056 0.000 1.377 692 M HN 0.302 nan 8.290 nan 0.000 0.415 693 S N 0.104 115.855 115.700 0.085 0.000 2.428 693 S HA -0.079 4.393 4.470 0.004 0.000 0.230 693 S C 1.679 176.342 174.600 0.105 0.000 1.014 693 S CA 1.020 59.269 58.200 0.082 0.000 0.957 693 S CB -1.180 62.060 63.200 0.066 0.000 0.784 693 S HN 0.745 nan 8.310 nan 0.000 0.499 694 I N -1.840 118.815 120.570 0.142 0.000 3.875 694 I HA 0.368 4.540 4.170 0.004 0.000 0.329 694 I C -0.167 176.114 176.117 0.275 0.000 1.295 694 I CA -0.383 61.038 61.300 0.202 0.000 1.129 694 I CB -0.051 38.071 38.000 0.203 0.000 1.008 694 I HN -0.071 nan 8.210 nan 0.000 0.413 695 E N 4.710 125.016 120.200 0.177 0.000 2.344 695 E HA 0.272 4.624 4.350 0.004 0.000 0.270 695 E C -1.939 174.709 176.600 0.081 0.000 1.021 695 E CA -1.673 54.780 56.400 0.088 0.000 0.887 695 E CB 0.551 30.287 29.700 0.060 0.000 0.997 695 E HN 0.293 nan 8.360 nan 0.000 0.429 696 P HA 0.138 nan 4.420 nan 0.000 0.274 696 P C -0.350 176.995 177.300 0.074 0.000 1.246 696 P CA -0.431 62.708 63.100 0.065 0.000 0.795 696 P CB 0.873 32.600 31.700 0.045 0.000 1.006 697 D N -0.183 120.269 120.400 0.087 0.000 2.357 697 D HA 0.040 4.682 4.640 0.004 0.000 0.242 697 D C 0.063 176.424 176.300 0.103 0.000 1.153 697 D CA -0.239 53.820 54.000 0.099 0.000 0.918 697 D CB 0.695 41.559 40.800 0.105 0.000 1.181 697 D HN 0.018 nan 8.370 nan 0.000 0.435 698 V N 1.948 121.926 119.914 0.107 0.000 2.694 698 V HA 0.001 4.123 4.120 0.004 0.000 0.306 698 V C 0.109 176.260 176.094 0.095 0.000 1.054 698 V CA 0.247 62.592 62.300 0.075 0.000 1.161 698 V CB 0.004 31.839 31.823 0.020 0.000 0.916 698 V HN 0.287 nan 8.190 nan 0.000 0.490 699 I N 7.574 128.178 120.570 0.056 0.000 2.359 699 I HA 0.362 4.535 4.170 0.004 0.000 0.294 699 I C -0.685 175.447 176.117 0.025 0.000 0.987 699 I CA -0.389 60.974 61.300 0.105 0.000 1.225 699 I CB 1.291 39.349 38.000 0.096 0.000 1.366 699 I HN 0.556 nan 8.210 nan 0.000 0.466 700 Y N 3.569 123.892 120.300 0.038 0.000 2.320 700 Y HA 0.347 4.899 4.550 0.003 0.000 0.324 700 Y C 1.111 177.027 175.900 0.026 0.000 1.190 700 Y CA -0.264 57.850 58.100 0.023 0.000 1.215 700 Y CB 1.587 40.057 38.460 0.018 0.000 1.221 700 Y HN 0.659 nan 8.280 nan 0.000 0.486 701 A N 1.605 124.510 122.820 0.141 0.000 2.030 701 A HA 0.322 4.644 4.320 0.004 0.000 0.215 701 A C 1.763 179.415 177.584 0.114 0.000 1.164 701 A CA 0.935 53.030 52.037 0.097 0.000 0.697 701 A CB -0.740 18.286 19.000 0.044 0.000 0.827 701 A HN 1.397 nan 8.150 nan 0.000 0.457 702 G N -1.734 107.156 108.800 0.150 0.000 2.159 702 G HA2 -0.246 3.716 3.960 0.004 0.000 0.227 702 G HA3 -0.246 3.716 3.960 0.004 0.000 0.227 702 G C 0.188 175.142 174.900 0.090 0.000 0.986 702 G CA 0.291 45.453 45.100 0.102 0.000 0.651 702 G HN 0.880 nan 8.290 nan 0.000 0.523 703 H N 0.730 119.808 119.070 0.014 0.000 2.983 703 H HA 0.374 4.932 4.556 0.003 0.000 0.361 703 H C 1.283 176.607 175.328 -0.006 0.000 1.145 703 H CA 1.849 57.891 56.048 -0.010 0.000 1.404 703 H CB 0.602 30.349 29.762 -0.025 0.000 1.356 703 H HN 0.485 nan 8.280 nan 0.000 0.612 704 D N 3.264 123.337 120.400 -0.545 0.000 2.435 704 D HA -0.004 4.638 4.640 0.004 0.000 0.257 704 D C 0.771 176.972 176.300 -0.164 0.000 1.290 704 D CA 0.552 54.373 54.000 -0.298 0.000 0.994 704 D CB -0.406 40.217 40.800 -0.295 0.000 1.014 704 D HN 0.952 nan 8.370 nan 0.000 0.378 709 D N 1.447 121.864 120.400 0.028 0.000 2.346 709 D HA 0.115 4.757 4.640 0.004 0.000 0.267 709 D C 0.179 176.468 176.300 -0.018 0.000 1.320 709 D CA 0.330 54.352 54.000 0.036 0.000 0.951 709 D CB 1.056 41.894 40.800 0.062 0.000 1.079 709 D HN 0.259 nan 8.370 nan 0.000 0.509 710 T N -1.091 113.445 114.554 -0.030 0.000 2.881 710 T HA 0.196 4.548 4.350 0.004 0.000 0.278 710 T C 1.211 175.859 174.700 -0.088 0.000 0.982 710 T CA -0.694 61.376 62.100 -0.050 0.000 0.989 710 T CB 1.645 70.489 68.868 -0.040 0.000 1.058 710 T HN 0.226 nan 8.240 nan 0.000 0.529 711 S N -0.074 115.566 115.700 -0.101 0.000 2.402 711 S HA -0.086 4.387 4.470 0.004 0.000 0.229 711 S C 2.151 176.680 174.600 -0.119 0.000 1.021 711 S CA 1.455 59.562 58.200 -0.155 0.000 0.974 711 S CB -0.936 62.198 63.200 -0.110 0.000 0.800 711 S HN 0.708 nan 8.310 nan 0.000 0.484 712 S N 1.116 116.775 115.700 -0.069 0.000 2.357 712 S HA -0.075 4.397 4.470 0.004 0.000 0.221 712 S C 2.183 176.750 174.600 -0.055 0.000 1.031 712 S CA 1.348 59.518 58.200 -0.050 0.000 0.982 712 S CB -0.454 62.727 63.200 -0.032 0.000 0.853 712 S HN 0.815 nan 8.310 nan 0.000 0.458 713 S N 1.155 116.826 115.700 -0.048 0.000 2.481 713 S HA 0.052 4.524 4.470 0.004 0.000 0.231 713 S C 1.722 176.319 174.600 -0.005 0.000 0.996 713 S CA 0.424 58.605 58.200 -0.031 0.000 0.942 713 S CB -0.267 62.915 63.200 -0.030 0.000 0.768 713 S HN 0.284 nan 8.310 nan 0.000 0.520 714 L N 1.017 122.207 121.223 -0.056 0.000 2.127 714 L HA 0.383 4.725 4.340 0.004 0.000 0.203 714 L C 2.232 179.020 176.870 -0.136 0.000 1.080 714 L CA 1.301 56.077 54.840 -0.107 0.000 0.768 714 L CB -0.619 41.293 42.059 -0.245 0.000 0.924 714 L HN 0.321 nan 8.230 nan 0.000 0.444 715 L N -1.120 120.024 121.223 -0.131 0.000 2.083 715 L HA -0.196 4.146 4.340 0.004 0.000 0.209 715 L C 2.294 179.083 176.870 -0.136 0.000 1.083 715 L CA 1.649 56.432 54.840 -0.095 0.000 0.752 715 L CB -0.927 41.107 42.059 -0.043 0.000 0.899 715 L HN 0.264 nan 8.230 nan 0.000 0.433 716 T N -1.081 113.402 114.554 -0.119 0.000 2.746 716 T HA -0.154 4.198 4.350 0.004 0.000 0.267 716 T C 2.126 176.771 174.700 -0.093 0.000 1.039 716 T CA 1.628 63.651 62.100 -0.128 0.000 1.142 716 T CB -0.075 68.745 68.868 -0.079 0.000 0.866 716 T HN 0.256 nan 8.240 nan 0.000 0.444 717 S N 1.126 116.798 115.700 -0.046 0.000 2.399 717 S HA 0.087 4.560 4.470 0.004 0.000 0.231 717 S C 1.961 176.522 174.600 -0.065 0.000 1.022 717 S CA 0.696 58.891 58.200 -0.008 0.000 0.983 717 S CB -0.342 62.923 63.200 0.107 0.000 0.803 717 S HN 0.358 nan 8.310 nan 0.000 0.480 718 L N 1.435 122.585 121.223 -0.122 0.000 2.156 718 L HA -0.050 4.292 4.340 0.004 0.000 0.208 718 L C 1.935 178.760 176.870 -0.074 0.000 1.095 718 L CA 0.701 55.453 54.840 -0.147 0.000 0.770 718 L CB -0.462 41.478 42.059 -0.198 0.000 0.914 718 L HN 0.253 nan 8.230 nan 0.000 0.439 719 N N -0.275 118.354 118.700 -0.119 0.000 2.270 719 N HA -0.198 4.544 4.740 0.004 0.000 0.181 719 N C 1.789 177.270 175.510 -0.048 0.000 1.016 719 N CA 0.835 53.809 53.050 -0.127 0.000 0.870 719 N CB -0.174 38.092 38.487 -0.368 0.000 0.979 719 N HN 0.276 nan 8.380 nan 0.000 0.431 720 Q N 1.082 120.856 119.800 -0.044 0.000 2.079 720 Q HA -0.026 4.316 4.340 0.004 0.000 0.200 720 Q C 1.943 177.957 176.000 0.023 0.000 0.974 720 Q CA 1.075 56.876 55.803 -0.005 0.000 0.840 720 Q CB -0.572 28.166 28.738 0.000 0.000 0.898 720 Q HN 0.299 nan 8.270 nan 0.000 0.430 721 L N 0.003 121.240 121.223 0.025 0.000 2.083 721 L HA 0.067 4.409 4.340 0.004 0.000 0.209 721 L C 2.070 178.987 176.870 0.078 0.000 1.083 721 L CA 2.308 57.180 54.840 0.053 0.000 0.752 721 L CB -1.033 41.051 42.059 0.042 0.000 0.899 721 L HN 0.347 nan 8.230 nan 0.000 0.433 722 G N -1.229 107.620 108.800 0.082 0.000 2.418 722 G HA2 -0.334 3.629 3.960 0.004 0.000 0.217 722 G HA3 -0.334 3.629 3.960 0.004 0.000 0.217 722 G C 1.458 176.405 174.900 0.078 0.000 1.158 722 G CA 0.841 46.018 45.100 0.128 0.000 0.771 722 G HN 0.460 nan 8.290 nan 0.000 0.545 723 E N 0.773 120.997 120.200 0.041 0.000 2.085 723 E HA -0.122 4.230 4.350 0.004 0.000 0.194 723 E C 2.606 179.229 176.600 0.038 0.000 0.994 723 E CA 1.171 57.583 56.400 0.020 0.000 0.801 723 E CB -0.200 29.513 29.700 0.021 0.000 0.743 723 E HN 0.449 nan 8.360 nan 0.000 0.453 724 R N -0.244 120.288 120.500 0.053 0.000 2.115 724 R HA -0.068 4.274 4.340 0.004 0.000 0.230 724 R C 2.578 178.923 176.300 0.075 0.000 1.111 724 R CA 1.463 57.602 56.100 0.064 0.000 0.976 724 R CB -0.218 30.125 30.300 0.073 0.000 0.870 724 R HN 0.352 nan 8.270 nan 0.000 0.445 725 Q N 0.368 120.220 119.800 0.087 0.000 2.172 725 Q HA -0.105 4.237 4.340 0.004 0.000 0.200 725 Q C 2.098 178.158 176.000 0.100 0.000 0.964 725 Q CA 0.760 56.622 55.803 0.098 0.000 0.855 725 Q CB -0.049 28.765 28.738 0.128 0.000 0.918 725 Q HN 0.160 nan 8.270 nan 0.000 0.444 726 L N 0.923 122.201 121.223 0.091 0.000 2.046 726 L HA -0.180 4.162 4.340 0.004 0.000 0.208 726 L C 2.082 178.997 176.870 0.075 0.000 1.077 726 L CA 1.423 56.307 54.840 0.074 0.000 0.747 726 L CB -0.673 41.378 42.059 -0.013 0.000 0.896 726 L HN 0.212 nan 8.230 nan 0.000 0.432 727 L N -0.638 120.623 121.223 0.063 0.000 2.012 727 L HA -0.204 4.138 4.340 0.004 0.000 0.210 727 L C 2.743 179.668 176.870 0.092 0.000 1.073 727 L CA 2.235 57.116 54.840 0.069 0.000 0.748 727 L CB -0.836 41.259 42.059 0.060 0.000 0.891 727 L HN 0.576 nan 8.230 nan 0.000 0.431 728 S N -1.694 114.061 115.700 0.092 0.000 2.382 728 S HA -0.154 4.318 4.470 0.004 0.000 0.228 728 S C 1.912 176.599 174.600 0.144 0.000 1.027 728 S CA 1.289 59.551 58.200 0.103 0.000 0.991 728 S CB -1.206 62.037 63.200 0.071 0.000 0.823 728 S HN 0.274 nan 8.310 nan 0.000 0.469 729 V N 1.911 121.905 119.914 0.134 0.000 2.261 729 V HA -0.158 3.964 4.120 0.004 0.000 0.246 729 V C 2.730 178.994 176.094 0.283 0.000 1.047 729 V CA 1.837 64.263 62.300 0.210 0.000 1.015 729 V CB -0.916 31.014 31.823 0.179 0.000 0.642 729 V HN 0.478 nan 8.190 nan 0.000 0.446 730 V N -0.378 119.645 119.914 0.182 0.000 2.287 730 V HA -0.328 3.794 4.120 0.004 0.000 0.248 730 V C 2.415 178.594 176.094 0.143 0.000 1.053 730 V CA 2.339 64.728 62.300 0.148 0.000 1.027 730 V CB -0.757 31.134 31.823 0.113 0.000 0.646 730 V HN 0.493 nan 8.190 nan 0.000 0.447 731 K N -1.242 119.247 120.400 0.148 0.000 2.097 731 K HA -0.243 4.079 4.320 0.004 0.000 0.206 731 K C 1.877 178.578 176.600 0.168 0.000 1.049 731 K CA 1.970 58.338 56.287 0.135 0.000 0.933 731 K CB -0.315 32.260 32.500 0.126 0.000 0.717 731 K HN 0.667 nan 8.250 nan 0.000 0.442 732 W N 1.405 122.703 121.300 -0.004 0.000 2.379 732 W HA -0.216 4.447 4.660 0.004 0.000 0.307 732 W C 2.205 178.681 176.519 -0.072 0.000 1.200 732 W CA 1.988 59.315 57.345 -0.029 0.000 1.297 732 W CB -0.667 28.769 29.460 -0.040 0.000 1.140 732 W HN 0.084 nan 8.180 nan 0.000 0.507 733 S N 0.287 115.864 115.700 -0.204 0.000 2.440 733 S HA -0.248 4.224 4.470 0.004 0.000 0.238 733 S C 1.684 176.134 174.600 -0.249 0.000 1.010 733 S CA 1.621 59.439 58.200 -0.636 0.000 0.972 733 S CB -0.611 62.202 63.200 -0.644 0.000 0.774 733 S HN 0.457 nan 8.310 nan 0.000 0.501 734 K N 0.608 120.974 120.400 -0.058 0.000 2.366 734 K HA 0.192 4.514 4.320 0.004 0.000 0.198 734 K C 1.479 178.070 176.600 -0.016 0.000 1.044 734 K CA 0.954 57.259 56.287 0.030 0.000 0.973 734 K CB 0.004 32.537 32.500 0.055 0.000 0.767 734 K HN 0.373 nan 8.250 nan 0.000 0.475 735 S N 0.368 116.012 115.700 -0.094 0.000 2.523 735 S HA 0.093 4.565 4.470 0.004 0.000 0.217 735 S C -0.039 174.473 174.600 -0.146 0.000 0.996 735 S CA -0.474 57.680 58.200 -0.076 0.000 0.921 735 S CB 0.268 63.450 63.200 -0.030 0.000 0.829 735 S HN 0.112 nan 8.310 nan 0.000 0.495 736 L N 4.660 125.694 121.223 -0.315 0.000 2.565 736 L HA 0.279 4.621 4.340 0.004 0.000 0.275 736 L C -2.781 174.038 176.870 -0.085 0.000 1.137 736 L CA -2.040 52.579 54.840 -0.368 0.000 0.915 736 L CB -0.455 41.139 42.059 -0.776 0.000 1.232 736 L HN -0.130 nan 8.230 nan 0.000 0.473 737 P HA 0.110 nan 4.420 nan 0.000 0.259 737 P C 0.796 178.169 177.300 0.122 0.000 1.163 737 P CA 1.275 64.412 63.100 0.062 0.000 0.760 737 P CB 0.437 32.175 31.700 0.063 0.000 0.762 738 G N 2.516 111.367 108.800 0.086 0.000 2.299 738 G HA2 -0.395 3.567 3.960 0.004 0.000 0.237 738 G HA3 -0.395 3.567 3.960 0.004 0.000 0.237 738 G C 0.940 175.910 174.900 0.116 0.000 1.027 738 G CA 0.234 45.392 45.100 0.095 0.000 0.619 738 G HN 0.476 nan 8.290 nan 0.000 0.513 739 F N 2.841 122.775 119.950 -0.027 0.000 2.075 739 F HA -0.029 4.500 4.527 0.003 0.000 0.297 739 F C 2.871 178.656 175.800 -0.025 0.000 1.113 739 F CA 2.399 60.375 58.000 -0.041 0.000 1.218 739 F CB -0.272 38.653 39.000 -0.125 0.000 0.984 739 F HN 0.370 nan 8.300 nan 0.000 0.472 740 R N 0.053 120.579 120.500 0.043 0.000 2.341 740 R HA -0.106 4.236 4.340 0.004 0.000 0.213 740 R C 0.928 177.175 176.300 -0.089 0.000 1.082 740 R CA 1.741 57.819 56.100 -0.038 0.000 1.017 740 R CB -1.243 29.068 30.300 0.018 0.000 0.860 740 R HN 0.404 nan 8.270 nan 0.000 0.473 741 N N 0.254 118.906 118.700 -0.081 0.000 2.336 741 N HA 0.162 4.904 4.740 0.004 0.000 0.189 741 N C -0.399 175.059 175.510 -0.087 0.000 1.113 741 N CA -0.275 52.734 53.050 -0.068 0.000 0.858 741 N CB 0.300 38.770 38.487 -0.029 0.000 0.970 741 N HN 0.098 nan 8.380 nan 0.000 0.471 742 L N -0.067 121.062 121.223 -0.157 0.000 2.387 742 L HA 0.312 4.654 4.340 0.004 0.000 0.266 742 L C 0.559 177.352 176.870 -0.127 0.000 1.059 742 L CA -0.959 53.800 54.840 -0.135 0.000 0.801 742 L CB 0.627 42.552 42.059 -0.223 0.000 1.223 742 L HN 0.143 nan 8.230 nan 0.000 0.456 743 H N 0.401 119.385 119.070 -0.143 0.000 3.016 743 H HA -0.038 4.520 4.556 0.004 0.000 0.345 743 H C 1.029 176.268 175.328 -0.149 0.000 1.066 743 H CA 0.198 56.173 56.048 -0.121 0.000 1.390 743 H CB 0.764 30.465 29.762 -0.102 0.000 1.344 743 H HN 0.396 nan 8.280 nan 0.000 0.605 744 I N 2.739 123.254 120.570 -0.092 0.000 2.286 744 I HA -0.238 3.935 4.170 0.004 0.000 0.248 744 I C 1.651 177.792 176.117 0.041 0.000 1.115 744 I CA 1.157 62.434 61.300 -0.038 0.000 1.392 744 I CB -0.787 37.183 38.000 -0.050 0.000 1.065 744 I HN 0.736 nan 8.210 nan 0.000 0.418 745 D N 1.054 121.565 120.400 0.186 0.000 2.117 745 D HA -0.179 4.463 4.640 0.004 0.000 0.197 745 D C 1.768 178.037 176.300 -0.052 0.000 0.987 745 D CA 1.250 55.279 54.000 0.047 0.000 0.829 745 D CB -0.188 40.599 40.800 -0.021 0.000 0.961 745 D HN 0.283 nan 8.370 nan 0.000 0.460 746 D N 0.466 120.828 120.400 -0.065 0.000 2.117 746 D HA -0.120 4.522 4.640 0.004 0.000 0.197 746 D C 2.175 178.382 176.300 -0.154 0.000 0.987 746 D CA 0.767 54.679 54.000 -0.146 0.000 0.829 746 D CB -0.285 40.431 40.800 -0.140 0.000 0.961 746 D HN 0.353 nan 8.370 nan 0.000 0.460 747 Q N 0.061 119.739 119.800 -0.203 0.000 2.061 747 Q HA -0.108 4.234 4.340 0.004 0.000 0.204 747 Q C 2.476 178.544 176.000 0.113 0.000 0.984 747 Q CA 0.893 56.570 55.803 -0.210 0.000 0.846 747 Q CB -0.102 28.469 28.738 -0.279 0.000 0.902 747 Q HN 0.359 nan 8.270 nan 0.000 0.421 748 I N 0.373 120.964 120.570 0.036 0.000 2.226 748 I HA -0.265 3.907 4.170 0.004 0.000 0.245 748 I C 2.202 178.317 176.117 -0.003 0.000 1.100 748 I CA 1.220 62.547 61.300 0.046 0.000 1.374 748 I CB -0.450 37.559 38.000 0.015 0.000 1.057 748 I HN 0.222 nan 8.210 nan 0.000 0.413 749 T N 1.435 115.918 114.554 -0.120 0.000 2.708 749 T HA -0.106 4.246 4.350 0.004 0.000 0.266 749 T C 1.962 176.429 174.700 -0.388 0.000 1.037 749 T CA 1.268 63.154 62.100 -0.356 0.000 1.146 749 T CB -0.329 68.242 68.868 -0.494 0.000 0.865 749 T HN 0.233 nan 8.240 nan 0.000 0.435 750 L N 0.403 121.544 121.223 -0.137 0.000 2.046 750 L HA -0.064 4.278 4.340 0.004 0.000 0.208 750 L C 2.502 179.495 176.870 0.205 0.000 1.077 750 L CA 0.775 55.656 54.840 0.068 0.000 0.747 750 L CB -0.602 41.607 42.059 0.251 0.000 0.896 750 L HN 0.226 nan 8.230 nan 0.000 0.432 751 I N -0.019 120.692 120.570 0.234 0.000 2.142 751 I HA -0.277 3.895 4.170 0.004 0.000 0.240 751 I C 2.584 178.888 176.117 0.312 0.000 1.078 751 I CA 1.628 63.080 61.300 0.252 0.000 1.343 751 I CB -1.140 36.994 38.000 0.223 0.000 1.046 751 I HN 0.406 nan 8.210 nan 0.000 0.405 752 Q N -0.672 119.281 119.800 0.256 0.000 2.291 752 Q HA -0.220 4.122 4.340 0.004 0.000 0.206 752 Q C 2.070 178.421 176.000 0.585 0.000 0.976 752 Q CA 1.302 57.320 55.803 0.359 0.000 0.875 752 Q CB -0.129 28.730 28.738 0.202 0.000 0.927 752 Q HN 0.475 nan 8.270 nan 0.000 0.450 753 Y N -0.069 120.377 120.300 0.243 0.000 2.365 753 Y HA -0.055 4.497 4.550 0.004 0.000 0.293 753 Y C 2.477 178.468 175.900 0.151 0.000 1.119 753 Y CA 0.966 59.169 58.100 0.172 0.000 1.203 753 Y CB -0.033 38.497 38.460 0.117 0.000 1.026 753 Y HN 0.129 nan 8.280 nan 0.000 0.549 754 S N -0.503 115.404 115.700 0.345 0.000 2.539 754 S HA -0.032 4.440 4.470 0.004 0.000 0.221 754 S C 1.720 176.400 174.600 0.135 0.000 0.987 754 S CA -0.282 58.028 58.200 0.184 0.000 0.929 754 S CB -0.990 62.315 63.200 0.175 0.000 0.832 754 S HN 0.558 nan 8.310 nan 0.000 0.492 755 W N 1.479 122.869 121.300 0.149 0.000 2.305 755 W HA -0.220 4.441 4.660 0.001 0.000 0.308 755 W C 1.607 178.196 176.519 0.118 0.000 1.226 755 W CA 1.260 58.677 57.345 0.121 0.000 1.253 755 W CB -1.251 28.280 29.460 0.118 0.000 1.146 755 W HN 0.421 nan 8.180 nan 0.000 0.507 756 M N 3.120 122.238 119.600 -0.804 0.000 2.067 756 M HA -0.204 4.279 4.480 0.004 0.000 0.260 756 M C 2.739 178.865 176.300 -0.290 0.000 1.069 756 M CA 3.435 58.280 55.300 -0.759 0.000 1.117 756 M CB -0.957 31.065 32.600 -0.963 0.000 1.334 756 M HN 0.136 nan 8.290 nan 0.000 0.407 757 S N -0.030 115.529 115.700 -0.236 0.000 2.383 757 S HA -0.178 4.294 4.470 0.004 0.000 0.229 757 S C 2.014 176.599 174.600 -0.026 0.000 1.030 757 S CA 1.700 59.818 58.200 -0.137 0.000 1.002 757 S CB -1.327 61.785 63.200 -0.147 0.000 0.829 757 S HN 0.623 nan 8.310 nan 0.000 0.467 758 L N 0.195 121.415 121.223 -0.004 0.000 2.056 758 L HA -0.018 4.324 4.340 0.004 0.000 0.207 758 L C 2.938 179.880 176.870 0.120 0.000 1.078 758 L CA 1.569 56.439 54.840 0.050 0.000 0.749 758 L CB -0.508 41.572 42.059 0.036 0.000 0.901 758 L HN 0.362 nan 8.230 nan 0.000 0.433 759 M N -1.358 118.309 119.600 0.112 0.000 2.229 759 M HA -0.161 4.321 4.480 0.004 0.000 0.264 759 M C 2.270 178.639 176.300 0.116 0.000 1.063 759 M CA 1.192 56.576 55.300 0.141 0.000 1.114 759 M CB -0.162 32.556 32.600 0.197 0.000 1.387 759 M HN 0.136 nan 8.290 nan 0.000 0.420 760 V N -0.505 119.452 119.914 0.073 0.000 2.788 760 V HA -0.170 3.952 4.120 0.004 0.000 0.251 760 V C 1.883 178.008 176.094 0.050 0.000 1.068 760 V CA 1.281 63.593 62.300 0.020 0.000 1.090 760 V CB -0.297 31.502 31.823 -0.040 0.000 0.710 760 V HN 0.397 nan 8.190 nan 0.000 0.467 761 F N 1.766 121.713 119.950 -0.005 0.000 2.206 761 F HA 0.160 4.688 4.527 0.003 0.000 0.298 761 F C 2.084 178.055 175.800 0.284 0.000 1.090 761 F CA 1.672 59.726 58.000 0.091 0.000 1.323 761 F CB -0.554 38.506 39.000 0.100 0.000 1.028 761 F HN 0.214 nan 8.300 nan 0.000 0.492 762 G N -0.326 108.672 108.800 0.330 0.000 2.712 762 G HA2 -0.124 3.838 3.960 0.004 0.000 0.212 762 G HA3 -0.124 3.838 3.960 0.004 0.000 0.212 762 G C 1.452 176.440 174.900 0.147 0.000 1.142 762 G CA 0.667 45.960 45.100 0.322 0.000 0.789 762 G HN 0.403 nan 8.290 nan 0.000 0.535 763 L N 1.184 122.422 121.223 0.026 0.000 2.131 763 L HA 0.310 4.652 4.340 0.004 0.000 0.206 763 L C 2.599 179.361 176.870 -0.180 0.000 1.087 763 L CA 2.092 56.854 54.840 -0.130 0.000 0.767 763 L CB -0.811 41.091 42.059 -0.261 0.000 0.917 763 L HN 0.079 nan 8.230 nan 0.000 0.441 764 G N -0.694 107.984 108.800 -0.202 0.000 2.418 764 G HA2 -0.314 3.648 3.960 0.004 0.000 0.217 764 G HA3 -0.314 3.648 3.960 0.004 0.000 0.217 764 G C 1.485 176.392 174.900 0.012 0.000 1.158 764 G CA 0.716 45.620 45.100 -0.327 0.000 0.771 764 G HN 0.610 nan 8.290 nan 0.000 0.545 765 W N 1.565 122.865 121.300 0.001 0.000 2.332 765 W HA -0.097 4.564 4.660 0.003 0.000 0.321 765 W C 2.699 179.126 176.519 -0.152 0.000 1.219 765 W CA 1.472 58.736 57.345 -0.136 0.000 1.277 765 W CB -0.187 28.747 29.460 -0.876 0.000 1.161 765 W HN 0.164 nan 8.180 nan 0.000 0.476 766 R N 0.248 120.677 120.500 -0.117 0.000 2.096 766 R HA -0.169 4.173 4.340 0.004 0.000 0.240 766 R C 2.487 178.634 176.300 -0.255 0.000 1.139 766 R CA 2.278 58.283 56.100 -0.158 0.000 0.952 766 R CB -0.820 29.497 30.300 0.029 0.000 0.854 766 R HN 0.088 nan 8.270 nan 0.000 0.436 767 S N 0.281 115.877 115.700 -0.172 0.000 2.356 767 S HA -0.204 4.268 4.470 0.004 0.000 0.223 767 S C 1.674 176.187 174.600 -0.145 0.000 1.032 767 S CA 1.422 59.535 58.200 -0.145 0.000 1.005 767 S CB -0.467 62.612 63.200 -0.201 0.000 0.867 767 S HN 0.433 nan 8.310 nan 0.000 0.449 768 Y N 2.064 122.186 120.300 -0.297 0.000 2.274 768 Y HA 0.012 4.564 4.550 0.003 0.000 0.290 768 Y C 2.073 177.668 175.900 -0.509 0.000 1.145 768 Y CA 1.263 59.176 58.100 -0.311 0.000 1.203 768 Y CB -0.110 38.227 38.460 -0.205 0.000 0.984 768 Y HN -0.029 nan 8.280 nan 0.000 0.533 769 K N -0.926 118.912 120.400 -0.936 0.000 2.128 769 K HA -0.032 4.290 4.320 0.004 0.000 0.202 769 K C 1.771 177.820 176.600 -0.919 0.000 1.050 769 K CA 1.204 56.771 56.287 -1.200 0.000 0.966 769 K CB -0.236 31.364 32.500 -1.499 0.000 0.759 769 K HN 0.507 nan 8.250 nan 0.000 0.454 770 H N -0.747 117.968 119.070 -0.593 0.000 2.553 770 H HA 0.062 4.620 4.556 0.004 0.000 0.276 770 H C 1.134 176.295 175.328 -0.278 0.000 0.979 770 H CA 0.958 56.714 56.048 -0.487 0.000 1.268 770 H CB 0.798 30.063 29.762 -0.830 0.000 1.450 770 H HN -0.028 nan 8.280 nan 0.000 0.527 771 V N -2.196 117.648 119.914 -0.116 0.000 2.841 771 V HA 0.311 4.433 4.120 0.004 0.000 0.363 771 V C 0.503 176.575 176.094 -0.038 0.000 1.330 771 V CA -0.501 61.783 62.300 -0.027 0.000 1.207 771 V CB 0.390 32.252 31.823 0.065 0.000 1.318 771 V HN 0.133 nan 8.190 nan 0.000 0.603 772 S N 1.348 116.977 115.700 -0.118 0.000 3.420 772 S HA -0.230 4.242 4.470 0.004 0.000 0.367 772 S C 1.740 176.359 174.600 0.032 0.000 1.063 772 S CA 1.761 59.913 58.200 -0.079 0.000 1.073 772 S CB -1.578 61.592 63.200 -0.050 0.000 0.905 772 S HN 2.494 nan 8.310 nan 0.000 0.485 773 G N -0.075 108.754 108.800 0.048 0.000 2.166 773 G HA2 -0.342 3.620 3.960 0.004 0.000 0.260 773 G HA3 -0.342 3.620 3.960 0.004 0.000 0.260 773 G C 0.374 175.451 174.900 0.295 0.000 0.986 773 G CA 0.616 45.803 45.100 0.144 0.000 0.683 773 G HN 0.596 nan 8.290 nan 0.000 0.527 774 Q N -1.019 118.927 119.800 0.243 0.000 2.280 774 Q HA 0.437 4.779 4.340 0.004 0.000 0.201 774 Q C 1.113 177.415 176.000 0.504 0.000 0.890 774 Q CA 0.615 56.615 55.803 0.329 0.000 0.947 774 Q CB 0.432 29.259 28.738 0.147 0.000 1.081 774 Q HN 0.725 nan 8.270 nan 0.000 0.502 775 M N 0.433 120.234 119.600 0.334 0.000 2.465 775 M HA 0.356 4.838 4.480 0.004 0.000 0.284 775 M C -1.233 174.916 176.300 -0.251 0.000 1.212 775 M CA -0.558 54.815 55.300 0.121 0.000 0.910 775 M CB 2.504 35.166 32.600 0.102 0.000 1.725 775 M HN -0.115 nan 8.290 nan 0.000 0.477 776 L N 2.510 123.403 121.223 -0.550 0.000 2.295 776 L HA 0.230 4.572 4.340 0.004 0.000 0.288 776 L C -0.864 175.744 176.870 -0.436 0.000 1.079 776 L CA -0.313 54.109 54.840 -0.697 0.000 0.830 776 L CB 0.003 41.498 42.059 -0.940 0.000 1.200 776 L HN 0.599 nan 8.230 nan 0.000 0.438 777 Y N 3.859 123.884 120.300 -0.459 0.000 2.636 777 Y HA 0.130 4.682 4.550 0.004 0.000 0.334 777 Y C 0.814 176.525 175.900 -0.315 0.000 1.286 777 Y CA -0.191 57.732 58.100 -0.294 0.000 1.688 777 Y CB -0.155 38.180 38.460 -0.210 0.000 1.662 777 Y HN 0.463 nan 8.280 nan 0.000 0.465 778 F N 2.173 122.022 119.950 -0.168 0.000 2.102 778 F HA -0.002 4.528 4.527 0.004 0.000 0.298 778 F C 1.500 177.214 175.800 -0.144 0.000 1.105 778 F CA 1.345 59.272 58.000 -0.121 0.000 1.239 778 F CB -0.156 38.764 39.000 -0.133 0.000 0.991 778 F HN 0.408 nan 8.300 nan 0.000 0.474 779 A N -1.856 120.862 122.820 -0.170 0.000 2.610 779 A HA 0.501 4.823 4.320 0.004 0.000 0.291 779 A C -2.165 174.997 177.584 -0.703 0.000 1.086 779 A CA -1.064 50.782 52.037 -0.317 0.000 0.677 779 A CB 0.368 19.254 19.000 -0.189 0.000 1.278 779 A HN -0.150 nan 8.150 nan 0.000 0.414 780 P HA -0.098 nan 4.420 nan 0.000 0.221 780 P C 0.237 177.313 177.300 -0.373 0.000 1.145 780 P CA 1.832 64.562 63.100 -0.617 0.000 0.795 780 P CB 0.131 31.481 31.700 -0.584 0.000 0.775 781 D N -2.005 118.231 120.400 -0.274 0.000 2.462 781 D HA 0.142 4.785 4.640 0.004 0.000 0.221 781 D C -0.002 176.239 176.300 -0.098 0.000 1.173 781 D CA -0.240 53.729 54.000 -0.052 0.000 0.831 781 D CB -0.171 40.730 40.800 0.168 0.000 1.001 781 D HN 0.036 nan 8.370 nan 0.000 0.499 782 L N 0.934 122.023 121.223 -0.223 0.000 2.422 782 L HA 0.415 4.757 4.340 0.004 0.000 0.263 782 L C -1.857 174.904 176.870 -0.182 0.000 1.372 782 L CA -0.423 54.288 54.840 -0.215 0.000 0.857 782 L CB 0.689 42.638 42.059 -0.183 0.000 1.024 782 L HN -0.041 nan 8.230 nan 0.000 0.507 783 I N 3.348 123.796 120.570 -0.205 0.000 2.433 783 I HA 0.477 4.649 4.170 0.004 0.000 0.292 783 I C -0.706 175.379 176.117 -0.053 0.000 1.001 783 I CA -0.573 60.623 61.300 -0.173 0.000 1.119 783 I CB 1.793 39.645 38.000 -0.248 0.000 1.289 783 I HN 0.267 nan 8.210 nan 0.000 0.438 784 L N 6.207 127.436 121.223 0.009 0.000 2.333 784 L HA 0.474 4.816 4.340 0.004 0.000 0.280 784 L C -0.389 176.511 176.870 0.049 0.000 1.004 784 L CA -0.766 54.103 54.840 0.050 0.000 0.820 784 L CB 1.502 43.653 42.059 0.153 0.000 1.247 784 L HN 0.649 nan 8.230 nan 0.000 0.416 785 N N 0.639 119.398 118.700 0.098 0.000 2.566 785 N HA 0.221 4.963 4.740 0.004 0.000 0.299 785 N C 0.361 176.001 175.510 0.217 0.000 1.277 785 N CA -0.767 52.391 53.050 0.179 0.000 0.965 785 N CB 0.609 39.169 38.487 0.121 0.000 1.142 785 N HN 0.380 nan 8.380 nan 0.000 0.596 786 E N -0.919 119.416 120.200 0.225 0.000 2.204 786 E HA -0.128 4.224 4.350 0.004 0.000 0.194 786 E C 1.423 177.990 176.600 -0.055 0.000 0.989 786 E CA 1.135 57.591 56.400 0.093 0.000 0.824 786 E CB -0.192 29.522 29.700 0.024 0.000 0.756 786 E HN 0.572 nan 8.360 nan 0.000 0.477 787 Q N -0.139 119.659 119.800 -0.003 0.000 2.230 787 Q HA 0.012 4.354 4.340 0.004 0.000 0.202 787 Q C 1.618 177.613 176.000 -0.009 0.000 0.963 787 Q CA 0.739 56.529 55.803 -0.023 0.000 0.866 787 Q CB 0.130 28.867 28.738 -0.001 0.000 0.931 787 Q HN 0.131 nan 8.270 nan 0.000 0.452 788 R N -0.238 120.279 120.500 0.029 0.000 2.310 788 R HA 0.138 4.480 4.340 0.004 0.000 0.202 788 R C 0.239 176.588 176.300 0.082 0.000 0.933 788 R CA 0.286 56.408 56.100 0.037 0.000 1.054 788 R CB 0.250 30.575 30.300 0.041 0.000 0.985 788 R HN 0.238 nan 8.270 nan 0.000 0.489 789 M N 0.825 120.501 119.600 0.127 0.000 3.307 789 M HA 0.180 4.662 4.480 0.004 0.000 0.222 789 M C 0.524 176.909 176.300 0.141 0.000 1.243 789 M CA -0.092 55.391 55.300 0.306 0.000 1.270 789 M CB 1.031 33.858 32.600 0.379 0.000 1.187 789 M HN -0.131 nan 8.290 nan 0.000 0.598 790 K N 0.041 120.485 120.400 0.074 0.000 1.973 790 K HA -0.025 4.297 4.320 0.004 0.000 0.212 790 K C 0.970 177.633 176.600 0.106 0.000 1.047 790 K CA 0.866 57.178 56.287 0.041 0.000 0.937 790 K CB 0.023 32.525 32.500 0.003 0.000 0.721 790 K HN 0.398 nan 8.250 nan 0.000 0.440 791 E N 1.322 121.600 120.200 0.130 0.000 2.442 791 E HA -0.077 4.275 4.350 0.004 0.000 0.262 791 E C 0.771 177.540 176.600 0.281 0.000 1.004 791 E CA 0.209 56.716 56.400 0.178 0.000 0.928 791 E CB 1.344 31.145 29.700 0.168 0.000 0.937 791 E HN 0.079 nan 8.360 nan 0.000 0.446 792 S N 2.590 118.429 115.700 0.231 0.000 2.354 792 S HA -0.211 4.261 4.470 0.004 0.000 0.219 792 S C 1.979 176.738 174.600 0.265 0.000 1.035 792 S CA 2.035 60.381 58.200 0.244 0.000 1.037 792 S CB -0.286 63.016 63.200 0.169 0.000 0.956 792 S HN 0.684 nan 8.310 nan 0.000 0.428 793 S N 0.583 116.441 115.700 0.263 0.000 2.374 793 S HA -0.199 4.273 4.470 0.004 0.000 0.227 793 S C 1.755 176.555 174.600 0.334 0.000 1.037 793 S CA 1.670 60.053 58.200 0.305 0.000 1.024 793 S CB -1.068 62.354 63.200 0.370 0.000 0.861 793 S HN 0.578 nan 8.310 nan 0.000 0.456 794 F N 1.273 121.372 119.950 0.249 0.000 2.146 794 F HA -0.016 4.512 4.527 0.001 0.000 0.298 794 F C 2.303 178.190 175.800 0.145 0.000 1.096 794 F CA 1.316 59.403 58.000 0.146 0.000 1.275 794 F CB -0.636 38.468 39.000 0.175 0.000 1.008 794 F HN 0.291 nan 8.300 nan 0.000 0.480 795 Y N 0.071 120.450 120.300 0.133 0.000 2.373 795 Y HA -0.054 4.497 4.550 0.002 0.000 0.293 795 Y C 2.614 178.506 175.900 -0.013 0.000 1.129 795 Y CA 1.124 59.257 58.100 0.056 0.000 1.226 795 Y CB -1.010 37.539 38.460 0.149 0.000 1.000 795 Y HN 0.175 nan 8.280 nan 0.000 0.549 796 S N -0.575 115.082 115.700 -0.072 0.000 2.387 796 S HA -0.122 4.350 4.470 0.004 0.000 0.226 796 S C 2.048 176.536 174.600 -0.187 0.000 1.026 796 S CA 1.069 59.168 58.200 -0.168 0.000 0.972 796 S CB -0.592 62.582 63.200 -0.043 0.000 0.814 796 S HN 0.445 nan 8.310 nan 0.000 0.477 797 L N 1.585 122.663 121.223 -0.242 0.000 2.027 797 L HA 0.005 4.348 4.340 0.004 0.000 0.206 797 L C 2.523 179.212 176.870 -0.301 0.000 1.074 797 L CA 1.884 56.517 54.840 -0.345 0.000 0.745 797 L CB -1.161 40.493 42.059 -0.674 0.000 0.898 797 L HN 0.437 nan 8.230 nan 0.000 0.433 798 C N -0.599 118.494 119.300 -0.344 0.000 2.413 798 C HA -0.171 4.291 4.460 0.004 0.000 0.276 798 C C 2.766 177.774 174.990 0.031 0.000 1.248 798 C CA 0.869 59.771 59.018 -0.193 0.000 1.742 798 C CB -1.127 26.542 27.740 -0.118 0.000 2.017 798 C HN 0.562 nan 8.230 nan 0.000 0.481 799 L N 0.117 121.326 121.223 -0.023 0.000 2.131 799 L HA -0.160 4.182 4.340 0.004 0.000 0.210 799 L C 2.613 179.482 176.870 -0.002 0.000 1.092 799 L CA 1.596 56.430 54.840 -0.010 0.000 0.759 799 L CB -0.871 41.024 42.059 -0.273 0.000 0.903 799 L HN 0.417 nan 8.230 nan 0.000 0.435 800 T N -0.718 113.796 114.554 -0.067 0.000 2.896 800 T HA -0.077 4.275 4.350 0.004 0.000 0.263 800 T C 1.931 176.593 174.700 -0.064 0.000 1.050 800 T CA 1.026 63.083 62.100 -0.071 0.000 1.140 800 T CB -0.027 68.783 68.868 -0.096 0.000 0.877 800 T HN 0.228 nan 8.240 nan 0.000 0.457 801 M N -0.415 119.134 119.600 -0.085 0.000 2.200 801 M HA -0.015 4.467 4.480 0.004 0.000 0.265 801 M C 2.054 178.294 176.300 -0.099 0.000 1.066 801 M CA 1.101 56.326 55.300 -0.126 0.000 1.127 801 M CB -0.276 32.217 32.600 -0.178 0.000 1.379 801 M HN 0.298 nan 8.290 nan 0.000 0.420 802 W N 2.099 123.289 121.300 -0.182 0.000 2.424 802 W HA -0.156 4.505 4.660 0.002 0.000 0.264 802 W C 1.925 178.337 176.519 -0.178 0.000 1.229 802 W CA 1.373 58.614 57.345 -0.172 0.000 1.208 802 W CB -0.503 28.877 29.460 -0.132 0.000 1.127 802 W HN 0.431 nan 8.180 nan 0.000 0.588 803 Q N -0.437 119.395 119.800 0.054 0.000 2.119 803 Q HA -0.189 4.153 4.340 0.004 0.000 0.201 803 Q C 2.188 178.119 176.000 -0.115 0.000 0.972 803 Q CA 1.650 57.434 55.803 -0.031 0.000 0.847 803 Q CB -0.399 28.307 28.738 -0.053 0.000 0.903 803 Q HN 0.277 nan 8.270 nan 0.000 0.433 804 I N 1.490 121.936 120.570 -0.208 0.000 2.113 804 I HA -0.210 3.962 4.170 0.004 0.000 0.238 804 I C -0.651 175.066 176.117 -0.667 0.000 1.070 804 I CA 1.068 62.094 61.300 -0.457 0.000 1.332 804 I CB -1.533 36.153 38.000 -0.523 0.000 1.044 804 I HN 0.159 nan 8.210 nan 0.000 0.402 805 P HA -0.179 nan 4.420 nan 0.000 0.222 805 P C 1.363 178.607 177.300 -0.092 0.000 1.147 805 P CA 1.524 64.439 63.100 -0.308 0.000 0.790 805 P CB -0.094 31.521 31.700 -0.142 0.000 0.780 806 Q N -0.504 119.270 119.800 -0.044 0.000 2.123 806 Q HA -0.111 4.231 4.340 0.004 0.000 0.199 806 Q C 2.181 178.156 176.000 -0.042 0.000 0.966 806 Q CA 0.894 56.691 55.803 -0.009 0.000 0.845 806 Q CB -0.152 28.578 28.738 -0.014 0.000 0.907 806 Q HN 0.254 nan 8.270 nan 0.000 0.439 807 E N 0.238 120.390 120.200 -0.081 0.000 2.152 807 E HA -0.081 4.271 4.350 0.004 0.000 0.192 807 E C 1.714 178.331 176.600 0.029 0.000 0.983 807 E CA 0.733 57.116 56.400 -0.028 0.000 0.818 807 E CB -0.117 29.568 29.700 -0.024 0.000 0.758 807 E HN 0.411 nan 8.360 nan 0.000 0.467 808 F N 0.426 120.185 119.950 -0.317 0.000 2.102 808 F HA -0.221 4.309 4.527 0.005 0.000 0.298 808 F C 2.429 177.738 175.800 -0.818 0.000 1.105 808 F CA 0.493 58.082 58.000 -0.684 0.000 1.239 808 F CB -0.023 38.395 39.000 -0.969 0.000 0.991 808 F HN -0.099 nan 8.300 nan 0.000 0.474 809 V N 0.244 120.022 119.914 -0.226 0.000 2.427 809 V HA -0.300 3.822 4.120 0.004 0.000 0.248 809 V C 2.235 178.339 176.094 0.017 0.000 1.051 809 V CA 1.847 64.167 62.300 0.033 0.000 1.048 809 V CB -0.557 31.341 31.823 0.125 0.000 0.666 809 V HN 0.262 nan 8.190 nan 0.000 0.456 810 K N 0.084 120.478 120.400 -0.011 0.000 2.001 810 K HA -0.084 4.239 4.320 0.004 0.000 0.208 810 K C 1.975 178.577 176.600 0.002 0.000 1.048 810 K CA 1.481 57.768 56.287 0.001 0.000 0.932 810 K CB -0.158 32.340 32.500 -0.003 0.000 0.715 810 K HN 0.390 nan 8.250 nan 0.000 0.437 811 L N 1.118 122.337 121.223 -0.006 0.000 2.552 811 L HA 0.020 4.362 4.340 0.004 0.000 0.227 811 L C 0.136 177.002 176.870 -0.007 0.000 1.146 811 L CA 0.266 55.108 54.840 0.003 0.000 0.858 811 L CB -0.226 41.843 42.059 0.016 0.000 0.969 811 L HN 0.344 nan 8.230 nan 0.000 0.451 812 Q N 0.456 120.239 119.800 -0.029 0.000 2.454 812 Q HA -0.166 4.176 4.340 0.004 0.000 0.341 812 Q C -0.408 175.599 176.000 0.012 0.000 1.437 812 Q CA -0.119 55.703 55.803 0.032 0.000 0.935 812 Q CB -1.322 27.459 28.738 0.072 0.000 1.164 812 Q HN 0.187 nan 8.270 nan 0.000 0.373 813 V N 1.806 121.623 119.914 -0.162 0.000 2.673 813 V HA 0.062 4.185 4.120 0.004 0.000 0.303 813 V C 1.078 177.252 176.094 0.132 0.000 1.046 813 V CA 0.856 63.079 62.300 -0.129 0.000 1.126 813 V CB 1.394 32.912 31.823 -0.508 0.000 0.934 813 V HN 0.596 nan 8.190 nan 0.000 0.487 814 S N 3.471 119.251 115.700 0.133 0.000 2.672 814 S HA 0.274 4.747 4.470 0.004 0.000 0.276 814 S C 0.780 175.495 174.600 0.191 0.000 1.207 814 S CA -0.200 58.120 58.200 0.200 0.000 1.002 814 S CB 1.513 64.779 63.200 0.110 0.000 0.998 814 S HN 0.691 nan 8.310 nan 0.000 0.542 815 Q N 0.655 120.578 119.800 0.205 0.000 2.124 815 Q HA -0.157 4.186 4.340 0.004 0.000 0.202 815 Q C 1.487 177.448 176.000 -0.065 0.000 0.977 815 Q CA 2.229 58.012 55.803 -0.033 0.000 0.850 815 Q CB -0.399 28.402 28.738 0.105 0.000 0.901 815 Q HN 0.859 nan 8.270 nan 0.000 0.429 816 E N 0.470 120.678 120.200 0.014 0.000 2.028 816 E HA -0.141 4.211 4.350 0.004 0.000 0.190 816 E C 1.916 178.520 176.600 0.007 0.000 0.984 816 E CA 1.532 57.941 56.400 0.014 0.000 0.800 816 E CB -0.108 29.612 29.700 0.034 0.000 0.758 816 E HN 0.499 nan 8.360 nan 0.000 0.448 817 E N -0.147 120.068 120.200 0.026 0.000 2.085 817 E HA -0.196 4.156 4.350 0.004 0.000 0.194 817 E C 1.823 178.433 176.600 0.016 0.000 0.994 817 E CA 0.949 57.367 56.400 0.029 0.000 0.801 817 E CB -0.243 29.481 29.700 0.041 0.000 0.743 817 E HN 0.192 nan 8.360 nan 0.000 0.453 818 F N 1.681 121.517 119.950 -0.189 0.000 2.046 818 F HA -0.241 4.288 4.527 0.003 0.000 0.297 818 F C 1.916 177.647 175.800 -0.114 0.000 1.123 818 F CA 1.534 59.386 58.000 -0.247 0.000 1.199 818 F CB -0.496 38.007 39.000 -0.829 0.000 0.972 818 F HN -0.093 nan 8.300 nan 0.000 0.474 819 L N -0.348 120.621 121.223 -0.423 0.000 2.043 819 L HA -0.348 3.995 4.340 0.004 0.000 0.212 819 L C 2.666 179.394 176.870 -0.238 0.000 1.075 819 L CA 1.655 56.255 54.840 -0.399 0.000 0.752 819 L CB -1.234 40.747 42.059 -0.130 0.000 0.891 819 L HN 0.348 nan 8.230 nan 0.000 0.432 820 C N -0.762 118.471 119.300 -0.110 0.000 2.446 820 C HA -0.127 4.335 4.460 0.004 0.000 0.277 820 C C 2.856 177.789 174.990 -0.095 0.000 1.275 820 C CA 0.601 59.607 59.018 -0.019 0.000 1.727 820 C CB -0.628 27.147 27.740 0.058 0.000 2.010 820 C HN 0.497 nan 8.230 nan 0.000 0.486 821 M N 0.577 120.095 119.600 -0.135 0.000 2.229 821 M HA -0.152 4.330 4.480 0.004 0.000 0.264 821 M C 2.260 178.317 176.300 -0.405 0.000 1.063 821 M CA 1.516 56.698 55.300 -0.197 0.000 1.114 821 M CB -0.463 32.120 32.600 -0.027 0.000 1.387 821 M HN 0.334 nan 8.290 nan 0.000 0.420 822 K N 0.409 120.548 120.400 -0.434 0.000 2.097 822 K HA -0.109 4.213 4.320 0.004 0.000 0.206 822 K C 1.630 178.079 176.600 -0.252 0.000 1.049 822 K CA 1.132 57.137 56.287 -0.470 0.000 0.933 822 K CB 0.046 32.231 32.500 -0.525 0.000 0.717 822 K HN 0.116 nan 8.250 nan 0.000 0.442 823 V N 1.398 121.193 119.914 -0.198 0.000 2.358 823 V HA -0.220 3.902 4.120 0.004 0.000 0.246 823 V C 2.195 178.152 176.094 -0.227 0.000 1.047 823 V CA 1.474 63.634 62.300 -0.233 0.000 1.035 823 V CB -0.345 31.105 31.823 -0.620 0.000 0.658 823 V HN 0.327 nan 8.190 nan 0.000 0.452 824 L N -0.727 120.388 121.223 -0.179 0.000 2.127 824 L HA -0.195 4.148 4.340 0.004 0.000 0.211 824 L C 2.375 179.216 176.870 -0.050 0.000 1.089 824 L CA 1.396 56.201 54.840 -0.059 0.000 0.757 824 L CB -0.453 41.614 42.059 0.013 0.000 0.899 824 L HN 0.323 nan 8.230 nan 0.000 0.434 825 L N -0.817 120.309 121.223 -0.162 0.000 2.141 825 L HA -0.226 4.116 4.340 0.004 0.000 0.209 825 L C 2.506 179.366 176.870 -0.018 0.000 1.094 825 L CA 0.658 55.405 54.840 -0.155 0.000 0.763 825 L CB -0.335 41.527 42.059 -0.329 0.000 0.908 825 L HN 0.290 nan 8.230 nan 0.000 0.437 826 L N 0.011 121.240 121.223 0.011 0.000 2.141 826 L HA -0.132 4.210 4.340 0.004 0.000 0.209 826 L C 1.634 178.619 176.870 0.191 0.000 1.094 826 L CA 1.766 56.666 54.840 0.099 0.000 0.763 826 L CB -0.216 41.874 42.059 0.053 0.000 0.908 826 L HN 0.154 nan 8.230 nan 0.000 0.437 827 L N -0.345 120.985 121.223 0.178 0.000 2.848 827 L HA 0.242 4.584 4.340 0.004 0.000 0.240 827 L C 0.873 177.949 176.870 0.343 0.000 1.232 827 L CA -0.078 54.974 54.840 0.354 0.000 1.031 827 L CB -0.586 41.544 42.059 0.118 0.000 1.338 827 L HN 0.129 nan 8.230 nan 0.000 0.509 828 N N 0.022 118.868 118.700 0.244 0.000 2.230 828 N HA 0.094 4.836 4.740 0.004 0.000 0.202 828 N C -0.524 175.151 175.510 0.275 0.000 1.119 828 N CA 0.271 53.456 53.050 0.226 0.000 0.851 828 N CB 0.633 39.203 38.487 0.138 0.000 0.990 828 N HN 0.100 nan 8.380 nan 0.000 0.497 829 T N 0.129 114.843 114.554 0.267 0.000 3.097 829 T HA 0.505 4.857 4.350 0.004 0.000 0.332 829 T C -0.762 174.078 174.700 0.233 0.000 1.269 829 T CA -0.681 61.556 62.100 0.228 0.000 1.076 829 T CB 1.612 70.619 68.868 0.232 0.000 1.209 829 T HN 0.103 nan 8.240 nan 0.000 0.474 830 I N -0.761 119.898 120.570 0.148 0.000 3.074 830 I HA 0.787 4.960 4.170 0.004 0.000 0.310 830 I C -3.180 173.035 176.117 0.163 0.000 1.153 830 I CA -3.440 57.886 61.300 0.043 0.000 0.993 830 I CB 2.136 40.011 38.000 -0.208 0.000 1.237 830 I HN 0.281 nan 8.210 nan 0.000 0.443 831 P HA 0.212 nan 4.420 nan 0.000 0.269 831 P C 0.575 177.895 177.300 0.034 0.000 1.215 831 P CA -0.164 63.008 63.100 0.120 0.000 0.780 831 P CB 0.706 32.414 31.700 0.014 0.000 0.898 832 L N 1.580 122.820 121.223 0.027 0.000 2.079 832 L HA -0.192 4.151 4.340 0.004 0.000 0.210 832 L C 2.077 178.938 176.870 -0.015 0.000 1.081 832 L CA 1.586 56.425 54.840 -0.003 0.000 0.752 832 L CB -0.724 41.331 42.059 -0.006 0.000 0.896 832 L HN 0.516 nan 8.230 nan 0.000 0.433 833 E N 0.353 120.542 120.200 -0.018 0.000 2.489 833 E HA 0.157 4.509 4.350 0.004 0.000 0.193 833 E C 0.905 177.478 176.600 -0.046 0.000 1.057 833 E CA 0.750 57.133 56.400 -0.029 0.000 0.866 833 E CB -0.036 29.646 29.700 -0.030 0.000 0.916 833 E HN 0.325 nan 8.360 nan 0.000 0.500 834 G N 0.524 109.290 108.800 -0.056 0.000 2.685 834 G HA2 -0.179 3.783 3.960 0.004 0.000 0.387 834 G HA3 -0.179 3.783 3.960 0.004 0.000 0.387 834 G C -0.818 174.000 174.900 -0.136 0.000 1.324 834 G CA -0.281 44.764 45.100 -0.091 0.000 0.878 834 G HN 0.184 nan 8.290 nan 0.000 0.527 835 L N 0.175 121.290 121.223 -0.179 0.000 2.332 835 L HA 0.777 5.119 4.340 0.004 0.000 0.269 835 L C 2.341 179.119 176.870 -0.154 0.000 1.016 835 L CA -0.290 54.423 54.840 -0.211 0.000 0.809 835 L CB 1.082 42.950 42.059 -0.318 0.000 1.280 835 L HN 1.167 nan 8.230 nan 0.000 0.447 836 R N 0.281 120.675 120.500 -0.177 0.000 2.062 836 R HA -0.029 4.314 4.340 0.004 0.000 0.231 836 R C 1.251 177.512 176.300 -0.065 0.000 1.136 836 R CA 1.858 57.856 56.100 -0.171 0.000 0.948 836 R CB -1.291 28.786 30.300 -0.372 0.000 0.845 836 R HN 0.633 nan 8.270 nan 0.000 0.430 837 S N 0.919 116.604 115.700 -0.025 0.000 3.513 837 S HA 0.124 4.596 4.470 0.004 0.000 0.209 837 S C 0.973 175.603 174.600 0.051 0.000 1.446 837 S CA -0.102 58.114 58.200 0.027 0.000 1.150 837 S CB 0.902 64.128 63.200 0.044 0.000 1.266 837 S HN 0.576 nan 8.310 nan 0.000 0.502 838 Q N 2.075 121.892 119.800 0.027 0.000 2.061 838 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 838 Q C 1.915 178.006 176.000 0.152 0.000 0.984 838 Q CA 2.179 58.027 55.803 0.074 0.000 0.846 838 Q CB -0.804 27.947 28.738 0.021 0.000 0.902 838 Q HN 0.515 nan 8.270 nan 0.000 0.421 839 T N -0.073 114.534 114.554 0.088 0.000 2.652 839 T HA -0.266 4.086 4.350 0.004 0.000 0.267 839 T C 2.051 176.799 174.700 0.080 0.000 1.039 839 T CA 2.346 64.489 62.100 0.073 0.000 1.153 839 T CB -0.851 68.041 68.868 0.040 0.000 0.863 839 T HN 0.622 nan 8.240 nan 0.000 0.428 840 Q N 0.354 120.200 119.800 0.077 0.000 2.226 840 Q HA -0.057 4.285 4.340 0.004 0.000 0.204 840 Q C 1.906 177.964 176.000 0.097 0.000 0.975 840 Q CA 1.847 57.688 55.803 0.063 0.000 0.866 840 Q CB -1.365 27.402 28.738 0.047 0.000 0.915 840 Q HN 0.769 nan 8.270 nan 0.000 0.440 841 F N 0.987 120.938 119.950 0.002 0.000 2.163 841 F HA -0.028 4.501 4.527 0.004 0.000 0.297 841 F C 2.148 177.969 175.800 0.034 0.000 1.094 841 F CA 1.861 59.872 58.000 0.019 0.000 1.290 841 F CB 0.239 39.242 39.000 0.005 0.000 1.017 841 F HN 0.387 nan 8.300 nan 0.000 0.483 842 E N 0.045 120.275 120.200 0.050 0.000 2.150 842 E HA -0.201 4.151 4.350 0.004 0.000 0.193 842 E C 2.018 178.557 176.600 -0.102 0.000 0.985 842 E CA 1.371 57.733 56.400 -0.064 0.000 0.814 842 E CB -0.200 29.538 29.700 0.065 0.000 0.752 842 E HN 0.607 nan 8.360 nan 0.000 0.466 843 E N 0.463 120.632 120.200 -0.053 0.000 2.107 843 E HA -0.124 4.228 4.350 0.004 0.000 0.191 843 E C 2.026 178.582 176.600 -0.073 0.000 0.982 843 E CA 0.593 56.963 56.400 -0.049 0.000 0.809 843 E CB -0.007 29.679 29.700 -0.024 0.000 0.756 843 E HN 0.202 nan 8.360 nan 0.000 0.459 844 M N 0.578 120.129 119.600 -0.081 0.000 2.132 844 M HA -0.177 4.305 4.480 0.004 0.000 0.263 844 M C 2.356 178.651 176.300 -0.008 0.000 1.065 844 M CA 1.417 56.697 55.300 -0.033 0.000 1.122 844 M CB 0.079 32.692 32.600 0.021 0.000 1.365 844 M HN -0.118 nan 8.290 nan 0.000 0.411 845 R N -0.582 119.802 120.500 -0.194 0.000 2.115 845 R HA -0.079 4.263 4.340 0.004 0.000 0.230 845 R C 1.918 178.208 176.300 -0.015 0.000 1.111 845 R CA 1.851 57.859 56.100 -0.153 0.000 0.976 845 R CB -0.064 29.976 30.300 -0.433 0.000 0.870 845 R HN 0.365 nan 8.270 nan 0.000 0.445 846 S N -0.216 115.453 115.700 -0.050 0.000 2.383 846 S HA -0.058 4.414 4.470 0.004 0.000 0.227 846 S C 1.858 176.444 174.600 -0.023 0.000 1.026 846 S CA 1.233 59.426 58.200 -0.013 0.000 0.981 846 S CB 0.038 63.221 63.200 -0.029 0.000 0.818 846 S HN 0.305 nan 8.310 nan 0.000 0.472 847 S N 0.388 116.034 115.700 -0.089 0.000 2.382 847 S HA -0.040 4.432 4.470 0.004 0.000 0.228 847 S C 1.454 175.909 174.600 -0.240 0.000 1.027 847 S CA 1.029 59.111 58.200 -0.196 0.000 0.991 847 S CB -0.326 62.684 63.200 -0.317 0.000 0.823 847 S HN 0.557 nan 8.310 nan 0.000 0.469 848 Y N 1.026 121.318 120.300 -0.013 0.000 2.457 848 Y HA 0.201 4.753 4.550 0.004 0.000 0.292 848 Y C 1.871 177.800 175.900 0.048 0.000 1.125 848 Y CA 0.098 58.200 58.100 0.004 0.000 1.254 848 Y CB -0.306 38.146 38.460 -0.013 0.000 1.012 848 Y HN 0.238 nan 8.280 nan 0.000 0.555 849 I N -0.760 119.928 120.570 0.197 0.000 2.406 849 I HA -0.216 3.956 4.170 0.004 0.000 0.249 849 I C 2.209 178.431 176.117 0.174 0.000 1.122 849 I CA 0.988 62.438 61.300 0.248 0.000 1.431 849 I CB -0.241 37.937 38.000 0.296 0.000 1.087 849 I HN 0.077 nan 8.210 nan 0.000 0.424 850 R N 0.431 120.973 120.500 0.069 0.000 2.092 850 R HA -0.170 4.172 4.340 0.004 0.000 0.231 850 R C 2.145 178.454 176.300 0.015 0.000 1.119 850 R CA 1.111 57.217 56.100 0.009 0.000 0.970 850 R CB -0.188 30.091 30.300 -0.034 0.000 0.864 850 R HN 0.198 nan 8.270 nan 0.000 0.440 851 E N 1.113 121.321 120.200 0.014 0.000 2.106 851 E HA -0.159 4.193 4.350 0.004 0.000 0.192 851 E C 1.751 178.395 176.600 0.073 0.000 0.984 851 E CA 0.688 57.100 56.400 0.020 0.000 0.806 851 E CB -0.122 29.579 29.700 0.003 0.000 0.750 851 E HN 0.118 nan 8.360 nan 0.000 0.458 852 L N 0.204 121.500 121.223 0.122 0.000 2.046 852 L HA -0.070 4.272 4.340 0.004 0.000 0.208 852 L C 2.007 178.966 176.870 0.148 0.000 1.077 852 L CA 1.593 56.513 54.840 0.134 0.000 0.747 852 L CB -0.348 41.805 42.059 0.157 0.000 0.896 852 L HN 0.211 nan 8.230 nan 0.000 0.432 853 I N -0.588 120.072 120.570 0.150 0.000 2.361 853 I HA -0.299 3.874 4.170 0.004 0.000 0.251 853 I C 2.399 178.544 176.117 0.046 0.000 1.133 853 I CA 1.253 62.602 61.300 0.083 0.000 1.413 853 I CB -0.381 37.583 38.000 -0.060 0.000 1.073 853 I HN 0.279 nan 8.210 nan 0.000 0.424 854 K N 0.773 121.195 120.400 0.036 0.000 2.097 854 K HA -0.097 4.225 4.320 0.004 0.000 0.205 854 K C 2.235 178.856 176.600 0.035 0.000 1.050 854 K CA 1.412 57.712 56.287 0.023 0.000 0.938 854 K CB -0.184 32.323 32.500 0.012 0.000 0.718 854 K HN 0.301 nan 8.250 nan 0.000 0.442 855 A N 0.902 123.751 122.820 0.049 0.000 2.014 855 A HA -0.069 4.253 4.320 0.004 0.000 0.218 855 A C 1.969 179.587 177.584 0.056 0.000 1.163 855 A CA 1.039 53.106 52.037 0.050 0.000 0.652 855 A CB -0.341 18.690 19.000 0.052 0.000 0.808 855 A HN 0.166 nan 8.150 nan 0.000 0.449 856 I N -0.647 119.966 120.570 0.072 0.000 2.617 856 I HA -0.074 4.098 4.170 0.004 0.000 0.256 856 I C 2.409 178.560 176.117 0.058 0.000 1.167 856 I CA 0.899 62.246 61.300 0.079 0.000 1.469 856 I CB -0.116 37.959 38.000 0.125 0.000 1.098 856 I HN 0.369 nan 8.210 nan 0.000 0.436 857 G N 0.404 109.230 108.800 0.044 0.000 2.679 857 G HA2 -0.055 3.907 3.960 0.004 0.000 0.212 857 G HA3 -0.055 3.907 3.960 0.004 0.000 0.212 857 G C 1.574 176.490 174.900 0.026 0.000 1.137 857 G CA 0.078 45.195 45.100 0.029 0.000 0.787 857 G HN 0.257 nan 8.290 nan 0.000 0.534 858 L N -0.790 120.452 121.223 0.031 0.000 2.156 858 L HA 0.094 4.436 4.340 0.004 0.000 0.208 858 L C 2.905 179.792 176.870 0.028 0.000 1.095 858 L CA 0.885 55.742 54.840 0.028 0.000 0.770 858 L CB -0.088 41.990 42.059 0.031 0.000 0.914 858 L HN 0.176 nan 8.230 nan 0.000 0.439 859 R N -1.855 118.665 120.500 0.033 0.000 2.287 859 R HA 0.141 4.483 4.340 0.004 0.000 0.197 859 R C 0.557 176.875 176.300 0.031 0.000 0.900 859 R CA -0.154 55.965 56.100 0.032 0.000 1.052 859 R CB 0.480 30.802 30.300 0.037 0.000 1.117 859 R HN 0.217 nan 8.270 nan 0.000 0.568 863 V N 0.418 120.339 119.914 0.012 0.000 2.436 863 V HA 0.010 4.132 4.120 0.004 0.000 0.240 863 V C 2.719 178.824 176.094 0.018 0.000 1.040 863 V CA 1.523 63.829 62.300 0.010 0.000 1.052 863 V CB -0.220 31.606 31.823 0.004 0.000 0.707 863 V HN 0.540 nan 8.190 nan 0.000 0.469 864 V N 1.367 121.292 119.914 0.017 0.000 2.427 864 V HA -0.187 3.935 4.120 0.004 0.000 0.248 864 V C 2.726 178.839 176.094 0.032 0.000 1.051 864 V CA 2.200 64.512 62.300 0.021 0.000 1.048 864 V CB -0.718 31.111 31.823 0.010 0.000 0.666 864 V HN 0.726 nan 8.190 nan 0.000 0.456 865 S N 1.025 116.743 115.700 0.030 0.000 2.402 865 S HA -0.174 4.298 4.470 0.004 0.000 0.229 865 S C 2.107 176.742 174.600 0.059 0.000 1.021 865 S CA 1.454 59.677 58.200 0.038 0.000 0.974 865 S CB -0.552 62.665 63.200 0.030 0.000 0.800 865 S HN 0.718 nan 8.310 nan 0.000 0.484 866 S N 1.142 116.876 115.700 0.058 0.000 2.395 866 S HA 0.055 4.527 4.470 0.004 0.000 0.225 866 S C 1.996 176.666 174.600 0.117 0.000 1.027 866 S CA 0.935 59.181 58.200 0.077 0.000 0.965 866 S CB -0.903 62.326 63.200 0.048 0.000 0.812 866 S HN 0.435 nan 8.310 nan 0.000 0.482 867 S N 1.070 116.827 115.700 0.094 0.000 2.423 867 S HA -0.003 4.469 4.470 0.004 0.000 0.231 867 S C 2.084 176.804 174.600 0.201 0.000 1.014 867 S CA 0.936 59.213 58.200 0.129 0.000 0.965 867 S CB -0.378 62.866 63.200 0.073 0.000 0.785 867 S HN 0.667 nan 8.310 nan 0.000 0.495 868 Q N -0.087 119.797 119.800 0.140 0.000 2.137 868 Q HA 0.090 4.432 4.340 0.004 0.000 0.198 868 Q C 2.260 178.368 176.000 0.180 0.000 0.960 868 Q CA 0.689 56.570 55.803 0.130 0.000 0.847 868 Q CB -0.059 28.712 28.738 0.054 0.000 0.915 868 Q HN 0.381 nan 8.270 nan 0.000 0.448 869 R N -0.273 120.324 120.500 0.161 0.000 2.189 869 R HA -0.092 4.250 4.340 0.004 0.000 0.218 869 R C 1.766 178.168 176.300 0.171 0.000 1.074 869 R CA 0.531 56.717 56.100 0.143 0.000 0.991 869 R CB 0.004 30.370 30.300 0.110 0.000 0.883 869 R HN 0.180 nan 8.270 nan 0.000 0.457 870 F N 0.009 120.010 119.950 0.087 0.000 2.128 870 F HA -0.164 4.366 4.527 0.004 0.000 0.295 870 F C 1.827 177.687 175.800 0.099 0.000 1.100 870 F CA 1.308 59.346 58.000 0.062 0.000 1.260 870 F CB -0.557 38.485 39.000 0.070 0.000 1.009 870 F HN 0.018 nan 8.300 nan 0.000 0.476 871 Y N 1.153 121.542 120.300 0.148 0.000 2.165 871 Y HA -0.303 4.250 4.550 0.004 0.000 0.286 871 Y C 2.511 178.418 175.900 0.011 0.000 1.155 871 Y CA 2.278 60.436 58.100 0.097 0.000 1.164 871 Y CB -0.527 37.961 38.460 0.046 0.000 0.978 871 Y HN 0.197 nan 8.280 nan 0.000 0.513 872 Q N -0.111 119.802 119.800 0.187 0.000 2.020 872 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 872 Q C 2.315 178.286 176.000 -0.049 0.000 0.982 872 Q CA 2.058 57.918 55.803 0.095 0.000 0.838 872 Q CB -0.269 28.534 28.738 0.108 0.000 0.899 872 Q HN 0.522 nan 8.270 nan 0.000 0.423 873 L N 0.290 121.446 121.223 -0.113 0.000 2.141 873 L HA -0.126 4.216 4.340 0.004 0.000 0.209 873 L C 2.551 179.212 176.870 -0.348 0.000 1.094 873 L CA 1.483 56.222 54.840 -0.168 0.000 0.763 873 L CB -0.723 41.246 42.059 -0.151 0.000 0.908 873 L HN 0.413 nan 8.230 nan 0.000 0.437 874 T N -3.487 110.708 114.554 -0.599 0.000 3.067 874 T HA -0.103 4.249 4.350 0.004 0.000 0.261 874 T C 1.750 176.163 174.700 -0.479 0.000 1.110 874 T CA 0.568 62.119 62.100 -0.915 0.000 1.113 874 T CB 0.060 68.022 68.868 -1.509 0.000 0.917 874 T HN 0.010 nan 8.240 nan 0.000 0.499 875 K N 1.185 121.447 120.400 -0.230 0.000 2.116 875 K HA 0.293 4.615 4.320 0.004 0.000 0.203 875 K C 2.050 178.618 176.600 -0.052 0.000 1.052 875 K CA 0.566 56.818 56.287 -0.058 0.000 0.952 875 K CB -0.797 31.599 32.500 -0.172 0.000 0.729 875 K HN 0.395 nan 8.250 nan 0.000 0.446 876 L N 0.360 121.541 121.223 -0.071 0.000 2.017 876 L HA -0.148 4.194 4.340 0.004 0.000 0.208 876 L C 1.985 178.833 176.870 -0.037 0.000 1.073 876 L CA 1.317 56.147 54.840 -0.017 0.000 0.745 876 L CB -0.208 41.876 42.059 0.041 0.000 0.894 876 L HN 0.218 nan 8.230 nan 0.000 0.432 877 L N -0.543 120.618 121.223 -0.104 0.000 2.017 877 L HA -0.268 4.074 4.340 0.004 0.000 0.208 877 L C 2.263 179.056 176.870 -0.128 0.000 1.073 877 L CA 1.422 56.175 54.840 -0.146 0.000 0.745 877 L CB -0.832 41.105 42.059 -0.202 0.000 0.894 877 L HN 0.294 nan 8.230 nan 0.000 0.432 878 D N 0.212 120.604 120.400 -0.013 0.000 2.106 878 D HA -0.187 4.455 4.640 0.004 0.000 0.191 878 D C 1.833 178.179 176.300 0.077 0.000 0.997 878 D CA 1.203 55.272 54.000 0.116 0.000 0.834 878 D CB -0.421 40.466 40.800 0.146 0.000 0.956 878 D HN 0.245 nan 8.370 nan 0.000 0.448 879 N N 0.207 118.921 118.700 0.023 0.000 2.585 879 N HA -0.084 4.658 4.740 0.004 0.000 0.188 879 N C 1.751 177.244 175.510 -0.029 0.000 1.102 879 N CA 0.141 53.200 53.050 0.014 0.000 0.920 879 N CB -0.115 38.374 38.487 0.005 0.000 0.963 879 N HN 0.311 nan 8.380 nan 0.000 0.447 880 L N -0.405 120.754 121.223 -0.105 0.000 2.240 880 L HA -0.086 4.257 4.340 0.004 0.000 0.211 880 L C 1.823 178.598 176.870 -0.158 0.000 1.106 880 L CA 0.737 55.486 54.840 -0.152 0.000 0.793 880 L CB -0.268 41.667 42.059 -0.207 0.000 0.927 880 L HN 0.212 nan 8.230 nan 0.000 0.446 881 H N -0.147 118.895 119.070 -0.046 0.000 2.290 881 H HA -0.215 4.343 4.556 0.003 0.000 0.298 881 H C 1.788 177.077 175.328 -0.064 0.000 1.087 881 H CA 2.087 58.103 56.048 -0.053 0.000 1.291 881 H CB -0.020 29.726 29.762 -0.027 0.000 1.369 881 H HN 0.360 nan 8.280 nan 0.000 0.492 882 D N 0.179 120.629 120.400 0.083 0.000 2.144 882 D HA -0.113 4.529 4.640 0.004 0.000 0.200 882 D C 2.049 178.334 176.300 -0.025 0.000 0.978 882 D CA 0.656 54.671 54.000 0.025 0.000 0.833 882 D CB -0.057 40.759 40.800 0.026 0.000 0.961 882 D HN 0.245 nan 8.370 nan 0.000 0.470 883 L N 0.475 121.669 121.223 -0.049 0.000 2.027 883 L HA -0.148 4.194 4.340 0.004 0.000 0.206 883 L C 1.945 178.735 176.870 -0.134 0.000 1.074 883 L CA 0.993 55.784 54.840 -0.082 0.000 0.745 883 L CB -0.041 41.967 42.059 -0.084 0.000 0.898 883 L HN -0.036 nan 8.230 nan 0.000 0.433 884 V N -0.034 119.767 119.914 -0.189 0.000 2.594 884 V HA -0.262 3.860 4.120 0.004 0.000 0.253 884 V C 2.496 178.315 176.094 -0.458 0.000 1.069 884 V CA 1.784 63.868 62.300 -0.359 0.000 1.082 884 V CB -0.654 30.914 31.823 -0.425 0.000 0.680 884 V HN 0.429 nan 8.190 nan 0.000 0.469 885 K N 0.717 120.985 120.400 -0.221 0.000 2.063 885 K HA -0.220 4.102 4.320 0.004 0.000 0.208 885 K C 2.142 178.730 176.600 -0.019 0.000 1.048 885 K CA 1.701 57.943 56.287 -0.074 0.000 0.928 885 K CB -0.300 32.201 32.500 0.001 0.000 0.713 885 K HN 0.557 nan 8.250 nan 0.000 0.442 886 Q N -0.520 119.257 119.800 -0.039 0.000 2.119 886 Q HA -0.078 4.264 4.340 0.004 0.000 0.201 886 Q C 1.860 177.883 176.000 0.039 0.000 0.972 886 Q CA 1.221 57.031 55.803 0.012 0.000 0.847 886 Q CB -0.060 28.671 28.738 -0.012 0.000 0.903 886 Q HN 0.147 nan 8.270 nan 0.000 0.433 887 L N -0.338 120.855 121.223 -0.050 0.000 2.083 887 L HA -0.177 4.165 4.340 0.004 0.000 0.209 887 L C 1.940 178.882 176.870 0.119 0.000 1.083 887 L CA 1.835 56.661 54.840 -0.023 0.000 0.752 887 L CB -0.811 41.160 42.059 -0.147 0.000 0.899 887 L HN 0.301 nan 8.230 nan 0.000 0.433 888 H N -1.822 117.257 119.070 0.015 0.000 2.293 888 H HA -0.192 4.365 4.556 0.003 0.000 0.300 888 H C 2.129 177.510 175.328 0.089 0.000 1.082 888 H CA 1.098 57.162 56.048 0.026 0.000 1.308 888 H CB 0.061 29.811 29.762 -0.020 0.000 1.375 888 H HN 0.150 nan 8.280 nan 0.000 0.495 889 L N 0.355 121.713 121.223 0.226 0.000 2.012 889 L HA -0.235 4.107 4.340 0.004 0.000 0.210 889 L C 2.205 179.192 176.870 0.195 0.000 1.073 889 L CA 1.587 56.528 54.840 0.168 0.000 0.748 889 L CB -0.787 41.351 42.059 0.131 0.000 0.891 889 L HN 0.245 nan 8.230 nan 0.000 0.431 890 Y N -0.896 119.470 120.300 0.110 0.000 2.181 890 Y HA -0.301 4.256 4.550 0.010 0.000 0.288 890 Y C 2.797 178.805 175.900 0.181 0.000 1.146 890 Y CA 1.867 60.044 58.100 0.129 0.000 1.164 890 Y CB -0.719 37.807 38.460 0.110 0.000 0.982 890 Y HN 0.478 nan 8.280 nan 0.000 0.515 891 C N -0.324 119.228 119.300 0.420 0.000 2.436 891 C HA -0.161 4.301 4.460 0.004 0.000 0.277 891 C C 2.671 177.824 174.990 0.272 0.000 1.241 891 C CA 1.288 60.550 59.018 0.406 0.000 1.721 891 C CB -1.598 26.381 27.740 0.399 0.000 2.043 891 C HN 0.667 nan 8.230 nan 0.000 0.472 892 L N 2.067 123.398 121.223 0.179 0.000 2.083 892 L HA -0.066 4.276 4.340 0.004 0.000 0.209 892 L C 2.165 179.112 176.870 0.129 0.000 1.083 892 L CA 2.008 56.921 54.840 0.122 0.000 0.752 892 L CB -1.034 41.071 42.059 0.076 0.000 0.899 892 L HN 0.414 nan 8.230 nan 0.000 0.433 893 N N -1.281 117.468 118.700 0.081 0.000 2.188 893 N HA -0.119 4.623 4.740 0.004 0.000 0.184 893 N C 1.685 177.206 175.510 0.020 0.000 1.018 893 N CA 1.760 54.823 53.050 0.022 0.000 0.858 893 N CB -0.441 38.022 38.487 -0.040 0.000 0.989 893 N HN 0.362 nan 8.380 nan 0.000 0.426 894 T N 0.579 115.161 114.554 0.048 0.000 2.904 894 T HA -0.036 4.316 4.350 0.004 0.000 0.267 894 T C 1.571 176.428 174.700 0.261 0.000 1.059 894 T CA 0.393 62.577 62.100 0.140 0.000 1.137 894 T CB -0.243 68.767 68.868 0.236 0.000 0.879 894 T HN 0.140 nan 8.240 nan 0.000 0.467 895 F N 1.855 121.773 119.950 -0.053 0.000 2.060 895 F HA 0.071 4.600 4.527 0.004 0.000 0.295 895 F C 1.945 177.608 175.800 -0.228 0.000 1.120 895 F CA 0.808 58.515 58.000 -0.489 0.000 1.205 895 F CB -0.512 38.126 39.000 -0.603 0.000 0.986 895 F HN 0.033 nan 8.300 nan 0.000 0.470 896 I N -0.017 120.525 120.570 -0.047 0.000 2.399 896 I HA -0.307 3.865 4.170 0.004 0.000 0.254 896 I C 1.301 177.355 176.117 -0.105 0.000 1.146 896 I CA 1.488 62.728 61.300 -0.099 0.000 1.412 896 I CB -0.465 37.536 38.000 0.002 0.000 1.076 896 I HN 0.350 nan 8.210 nan 0.000 0.432 897 Q N -0.537 119.230 119.800 -0.055 0.000 2.179 897 Q HA 0.065 4.408 4.340 0.004 0.000 0.213 897 Q C 1.895 177.890 176.000 -0.009 0.000 0.833 897 Q CA 0.336 56.121 55.803 -0.031 0.000 0.990 897 Q CB 0.479 29.211 28.738 -0.009 0.000 1.132 897 Q HN 0.473 nan 8.270 nan 0.000 0.493 898 S N 0.534 116.221 115.700 -0.022 0.000 2.407 898 S HA -0.243 4.229 4.470 0.004 0.000 0.235 898 S C 1.844 176.459 174.600 0.024 0.000 1.036 898 S CA 0.775 59.014 58.200 0.065 0.000 1.013 898 S CB -0.085 63.142 63.200 0.046 0.000 0.820 898 S HN 0.298 nan 8.310 nan 0.000 0.476 899 R N 1.837 122.320 120.500 -0.028 0.000 2.061 899 R HA 0.126 4.468 4.340 0.004 0.000 0.230 899 R C 2.909 179.205 176.300 -0.008 0.000 1.140 899 R CA 1.553 57.640 56.100 -0.022 0.000 0.940 899 R CB -1.606 28.670 30.300 -0.039 0.000 0.839 899 R HN 0.580 nan 8.270 nan 0.000 0.429 900 A N 1.658 124.472 122.820 -0.009 0.000 1.851 900 A HA -0.125 4.197 4.320 0.004 0.000 0.216 900 A C 2.310 179.896 177.584 0.004 0.000 1.195 900 A CA 1.413 53.448 52.037 -0.004 0.000 0.622 900 A CB -0.818 18.179 19.000 -0.005 0.000 0.831 900 A HN 0.261 nan 8.150 nan 0.000 0.444 901 L N 0.781 122.012 121.223 0.013 0.000 2.549 901 L HA -0.076 4.266 4.340 0.004 0.000 0.229 901 L C 1.419 178.299 176.870 0.016 0.000 1.158 901 L CA 0.795 55.646 54.840 0.019 0.000 0.842 901 L CB -0.845 41.236 42.059 0.037 0.000 0.952 901 L HN 0.764 nan 8.230 nan 0.000 0.452 902 S N -1.946 113.763 115.700 0.016 0.000 3.587 902 S HA -0.153 4.319 4.470 0.004 0.000 0.337 902 S C -0.009 174.600 174.600 0.015 0.000 1.119 902 S CA 0.389 58.596 58.200 0.011 0.000 0.976 902 S CB -2.731 60.468 63.200 -0.002 0.000 0.922 902 S HN 0.127 nan 8.310 nan 0.000 0.503 903 V N 1.506 121.447 119.914 0.044 0.000 2.350 903 V HA 0.422 4.544 4.120 0.004 0.000 0.276 903 V C 0.686 176.824 176.094 0.073 0.000 1.028 903 V CA -0.485 61.834 62.300 0.032 0.000 0.860 903 V CB 1.332 33.187 31.823 0.054 0.000 0.990 903 V HN 0.522 nan 8.190 nan 0.000 0.453 904 E N 3.556 123.752 120.200 -0.006 0.000 2.301 904 E HA 0.464 4.816 4.350 0.004 0.000 0.275 904 E C -1.387 175.187 176.600 -0.042 0.000 1.030 904 E CA -0.252 56.174 56.400 0.045 0.000 0.852 904 E CB 1.303 31.012 29.700 0.015 0.000 1.060 904 E HN 0.499 nan 8.360 nan 0.000 0.401 905 F N 2.641 122.640 119.950 0.082 0.000 2.493 905 F HA 0.340 4.868 4.527 0.002 0.000 0.329 905 F C -1.988 173.872 175.800 0.100 0.000 1.126 905 F CA -2.156 55.928 58.000 0.140 0.000 0.937 905 F CB 1.401 40.585 39.000 0.308 0.000 1.146 905 F HN 0.262 nan 8.300 nan 0.000 0.442 906 P HA 0.160 nan 4.420 nan 0.000 0.274 906 P C 0.569 177.948 177.300 0.133 0.000 1.256 906 P CA -0.301 62.874 63.100 0.124 0.000 0.795 906 P CB 0.873 32.611 31.700 0.064 0.000 1.038 907 E N 0.336 120.587 120.200 0.084 0.000 2.033 907 E HA -0.183 4.170 4.350 0.004 0.000 0.199 907 E C 1.808 178.426 176.600 0.031 0.000 1.011 907 E CA 1.815 58.253 56.400 0.064 0.000 0.815 907 E CB -0.607 29.118 29.700 0.042 0.000 0.755 907 E HN 0.492 nan 8.360 nan 0.000 0.451 908 M N -0.368 119.235 119.600 0.005 0.000 2.117 908 M HA -0.120 4.362 4.480 0.004 0.000 0.262 908 M C 2.454 178.690 176.300 -0.107 0.000 1.065 908 M CA 1.221 56.497 55.300 -0.039 0.000 1.114 908 M CB -0.238 32.343 32.600 -0.033 0.000 1.361 908 M HN 0.076 nan 8.290 nan 0.000 0.408 909 M N -0.393 119.149 119.600 -0.096 0.000 2.132 909 M HA -0.137 4.346 4.480 0.004 0.000 0.263 909 M C 2.299 178.497 176.300 -0.171 0.000 1.065 909 M CA 1.561 56.744 55.300 -0.195 0.000 1.122 909 M CB -0.810 31.759 32.600 -0.051 0.000 1.365 909 M HN 0.212 nan 8.290 nan 0.000 0.411 910 S N 0.325 116.032 115.700 0.010 0.000 2.400 910 S HA -0.183 4.289 4.470 0.004 0.000 0.232 910 S C 1.688 176.230 174.600 -0.097 0.000 1.025 910 S CA 1.604 59.823 58.200 0.031 0.000 0.993 910 S CB -0.214 63.145 63.200 0.265 0.000 0.808 910 S HN 0.430 nan 8.310 nan 0.000 0.478 911 E N 1.505 121.658 120.200 -0.080 0.000 2.028 911 E HA -0.109 4.243 4.350 0.004 0.000 0.190 911 E C 2.058 178.583 176.600 -0.124 0.000 0.984 911 E CA 1.594 57.949 56.400 -0.074 0.000 0.800 911 E CB -0.395 29.276 29.700 -0.047 0.000 0.758 911 E HN 0.362 nan 8.360 nan 0.000 0.448 912 V N -0.273 119.518 119.914 -0.205 0.000 2.343 912 V HA -0.223 3.899 4.120 0.004 0.000 0.247 912 V C 2.421 178.430 176.094 -0.142 0.000 1.051 912 V CA 1.846 64.025 62.300 -0.201 0.000 1.036 912 V CB -0.841 30.700 31.823 -0.470 0.000 0.654 912 V HN 0.256 nan 8.190 nan 0.000 0.451 913 I N 1.332 121.738 120.570 -0.273 0.000 2.069 913 I HA -0.268 3.904 4.170 0.004 0.000 0.237 913 I C 3.017 178.981 176.117 -0.255 0.000 1.053 913 I CA 2.176 63.307 61.300 -0.281 0.000 1.311 913 I CB -0.806 36.757 38.000 -0.729 0.000 1.030 913 I HN 0.389 nan 8.210 nan 0.000 0.398 914 A N 0.535 123.187 122.820 -0.280 0.000 1.908 914 A HA -0.208 4.114 4.320 0.004 0.000 0.218 914 A C 2.474 180.035 177.584 -0.038 0.000 1.181 914 A CA 2.115 54.090 52.037 -0.102 0.000 0.627 914 A CB -0.914 18.085 19.000 -0.000 0.000 0.818 914 A HN 0.504 nan 8.150 nan 0.000 0.445 915 A N -2.203 120.599 122.820 -0.029 0.000 1.969 915 A HA -0.060 4.262 4.320 0.004 0.000 0.218 915 A C 2.065 179.676 177.584 0.044 0.000 1.169 915 A CA 1.709 53.752 52.037 0.011 0.000 0.635 915 A CB -0.137 18.872 19.000 0.015 0.000 0.810 915 A HN 0.485 nan 8.150 nan 0.000 0.445 916 Q N -1.750 118.082 119.800 0.053 0.000 2.313 916 Q HA 0.312 4.654 4.340 0.004 0.000 0.263 916 Q C 1.917 177.904 176.000 -0.020 0.000 0.820 916 Q CA -0.004 55.848 55.803 0.081 0.000 0.974 916 Q CB -0.280 28.591 28.738 0.223 0.000 1.156 916 Q HN 0.556 nan 8.270 nan 0.000 0.517 917 L N 1.583 122.776 121.223 -0.050 0.000 2.021 917 L HA -0.201 4.141 4.340 0.004 0.000 0.215 917 L C -0.685 176.111 176.870 -0.123 0.000 1.074 917 L CA 2.028 56.777 54.840 -0.151 0.000 0.760 917 L CB -1.162 40.828 42.059 -0.115 0.000 0.889 917 L HN 0.154 nan 8.230 nan 0.000 0.433 918 P HA -0.206 nan 4.420 nan 0.000 0.215 918 P C 1.334 178.607 177.300 -0.045 0.000 1.157 918 P CA 1.346 64.424 63.100 -0.037 0.000 0.863 918 P CB -0.005 31.687 31.700 -0.013 0.000 0.787 919 K N -0.082 120.290 120.400 -0.046 0.000 2.063 919 K HA -0.147 4.175 4.320 0.004 0.000 0.208 919 K C 1.980 178.525 176.600 -0.092 0.000 1.048 919 K CA 1.442 57.699 56.287 -0.050 0.000 0.928 919 K CB -0.582 31.901 32.500 -0.028 0.000 0.713 919 K HN 0.044 nan 8.250 nan 0.000 0.442 920 I N 1.013 121.496 120.570 -0.145 0.000 2.202 920 I HA -0.295 3.877 4.170 0.004 0.000 0.242 920 I C 2.268 178.334 176.117 -0.084 0.000 1.091 920 I CA 1.003 62.197 61.300 -0.177 0.000 1.368 920 I CB -0.251 37.591 38.000 -0.265 0.000 1.058 920 I HN 0.183 nan 8.210 nan 0.000 0.410 921 L N 0.755 121.939 121.223 -0.065 0.000 2.042 921 L HA -0.227 4.116 4.340 0.004 0.000 0.210 921 L C 2.571 179.436 176.870 -0.009 0.000 1.076 921 L CA 1.438 56.275 54.840 -0.006 0.000 0.749 921 L CB -0.605 41.456 42.059 0.002 0.000 0.893 921 L HN 0.269 nan 8.230 nan 0.000 0.432 922 A N -0.334 122.472 122.820 -0.023 0.000 2.239 922 A HA 0.165 4.487 4.320 0.004 0.000 0.209 922 A C 1.630 179.198 177.584 -0.027 0.000 1.171 922 A CA 0.741 52.767 52.037 -0.019 0.000 0.768 922 A CB -0.840 18.149 19.000 -0.018 0.000 0.790 922 A HN 0.582 nan 8.150 nan 0.000 0.478 923 G N -1.186 107.591 108.800 -0.038 0.000 2.221 923 G HA2 -0.238 3.724 3.960 0.004 0.000 0.265 923 G HA3 -0.238 3.724 3.960 0.004 0.000 0.265 923 G C 0.346 175.213 174.900 -0.056 0.000 1.041 923 G CA 0.506 45.578 45.100 -0.048 0.000 0.807 923 G HN 0.311 nan 8.290 nan 0.000 0.502 924 M N 0.232 119.794 119.600 -0.064 0.000 2.854 924 M HA 0.338 4.820 4.480 0.004 0.000 0.251 924 M C 0.782 177.042 176.300 -0.067 0.000 1.301 924 M CA 0.191 55.459 55.300 -0.053 0.000 1.059 924 M CB -0.596 31.982 32.600 -0.036 0.000 1.419 924 M HN 0.650 nan 8.290 nan 0.000 0.467 925 V N -2.323 117.531 119.914 -0.099 0.000 3.182 925 V HA 0.622 4.744 4.120 0.004 0.000 0.308 925 V C -0.734 175.311 176.094 -0.081 0.000 1.240 925 V CA -1.293 60.941 62.300 -0.111 0.000 1.063 925 V CB 2.826 34.462 31.823 -0.311 0.000 1.076 925 V HN 0.260 nan 8.190 nan 0.000 0.446 926 K N 1.997 122.370 120.400 -0.046 0.000 2.334 926 K HA 0.601 4.923 4.320 0.004 0.000 0.265 926 K C -2.840 173.717 176.600 -0.072 0.000 1.039 926 K CA -1.905 54.350 56.287 -0.054 0.000 0.920 926 K CB 1.685 34.168 32.500 -0.029 0.000 1.160 926 K HN 0.573 nan 8.250 nan 0.000 0.451 927 P HA 0.123 nan 4.420 nan 0.000 0.281 927 P C -0.929 176.236 177.300 -0.224 0.000 1.252 927 P CA -0.259 62.656 63.100 -0.308 0.000 0.778 927 P CB 0.684 31.999 31.700 -0.641 0.000 0.895 928 L N 4.484 125.660 121.223 -0.078 0.000 2.260 928 L HA 0.370 4.713 4.340 0.004 0.000 0.289 928 L C 0.130 176.962 176.870 -0.064 0.000 1.057 928 L CA -0.338 54.464 54.840 -0.063 0.000 0.811 928 L CB 0.051 42.106 42.059 -0.007 0.000 1.184 928 L HN 0.216 nan 8.230 nan 0.000 0.429 929 L N 2.366 123.511 121.223 -0.131 0.000 2.334 929 L HA 0.390 4.732 4.340 0.004 0.000 0.272 929 L C 0.210 176.943 176.870 -0.228 0.000 1.020 929 L CA -0.438 54.362 54.840 -0.065 0.000 0.812 929 L CB 1.798 43.847 42.059 -0.016 0.000 1.264 929 L HN 0.442 nan 8.230 nan 0.000 0.439 930 F N -0.979 118.853 119.950 -0.197 0.000 2.656 930 F HA 0.154 4.683 4.527 0.003 0.000 0.291 930 F C 0.988 176.477 175.800 -0.518 0.000 1.122 930 F CA 0.104 57.862 58.000 -0.404 0.000 1.427 930 F CB 0.275 38.868 39.000 -0.678 0.000 1.125 930 F HN 0.399 nan 8.300 nan 0.000 0.583 931 H N 0.000 119.147 119.070 0.129 0.000 2.539 931 H HA 0.000 4.558 4.556 0.003 0.000 0.296 931 H CA 0.000 56.089 56.048 0.068 0.000 1.023 931 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 931 H HN 0.000 nan 8.280 nan 0.000 0.496