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 3kba_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHXXXXXDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE XXFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRXK GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH DATA SEQUENCE KK 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 0.000 176.009 176.000 0.015 0.000 1.003 682 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 682 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 683 L N 0.061 121.294 121.223 0.017 0.000 2.083 683 L HA 0.587 4.936 4.340 0.014 0.000 0.209 683 L C 2.093 178.976 176.870 0.022 0.000 1.083 683 L CA 2.398 57.249 54.840 0.018 0.000 0.752 683 L CB -1.448 40.623 42.059 0.020 0.000 0.899 683 L HN 1.808 nan 8.230 nan 0.000 0.433 684 I N 0.091 120.676 120.570 0.026 0.000 2.517 684 I HA 0.563 4.741 4.170 0.014 0.000 0.285 684 I C -1.485 174.648 176.117 0.027 0.000 1.106 684 I CA -2.266 59.052 61.300 0.031 0.000 1.402 684 I CB -0.730 37.292 38.000 0.037 0.000 1.399 684 I HN 0.357 nan 8.210 nan 0.000 0.535 685 P HA 0.225 nan 4.420 nan 0.000 0.266 685 P C -1.952 175.360 177.300 0.019 0.000 1.195 685 P CA -1.046 62.065 63.100 0.017 0.000 0.768 685 P CB 0.068 31.777 31.700 0.014 0.000 0.838 686 P HA -0.185 nan 4.420 nan 0.000 0.216 686 P C 1.400 178.712 177.300 0.020 0.000 1.153 686 P CA 0.926 64.035 63.100 0.014 0.000 0.858 686 P CB -0.115 31.587 31.700 0.003 0.000 0.789 687 L N -0.972 120.256 121.223 0.009 0.000 2.093 687 L HA -0.067 4.281 4.340 0.014 0.000 0.208 687 L C 2.171 179.079 176.870 0.064 0.000 1.085 687 L CA 1.578 56.429 54.840 0.019 0.000 0.755 687 L CB -1.157 40.877 42.059 -0.041 0.000 0.904 687 L HN -0.119 nan 8.230 nan 0.000 0.435 688 I N -0.201 120.405 120.570 0.059 0.000 2.226 688 I HA -0.300 3.878 4.170 0.014 0.000 0.245 688 I C 2.235 178.396 176.117 0.074 0.000 1.100 688 I CA 1.548 62.894 61.300 0.077 0.000 1.374 688 I CB -0.451 37.588 38.000 0.065 0.000 1.057 688 I HN 0.427 nan 8.210 nan 0.000 0.413 689 N N 1.446 120.181 118.700 0.059 0.000 2.120 689 N HA -0.222 4.527 4.740 0.014 0.000 0.188 689 N C 1.921 177.471 175.510 0.065 0.000 1.024 689 N CA 1.232 54.316 53.050 0.057 0.000 0.852 689 N CB -0.180 38.334 38.487 0.044 0.000 1.003 689 N HN 0.307 nan 8.380 nan 0.000 0.424 690 L N 0.038 121.300 121.223 0.066 0.000 2.017 690 L HA -0.075 4.274 4.340 0.014 0.000 0.208 690 L C 2.027 178.957 176.870 0.100 0.000 1.073 690 L CA 1.076 55.959 54.840 0.072 0.000 0.745 690 L CB -0.276 41.820 42.059 0.062 0.000 0.894 690 L HN 0.272 nan 8.230 nan 0.000 0.432 691 L N -0.894 120.404 121.223 0.123 0.000 2.079 691 L HA -0.289 4.060 4.340 0.014 0.000 0.210 691 L C 2.657 179.617 176.870 0.150 0.000 1.081 691 L CA 1.582 56.523 54.840 0.167 0.000 0.752 691 L CB -0.473 41.691 42.059 0.176 0.000 0.896 691 L HN 0.378 nan 8.230 nan 0.000 0.433 692 M N -0.435 119.230 119.600 0.109 0.000 2.080 692 M HA -0.204 4.285 4.480 0.014 0.000 0.260 692 M C 2.608 178.967 176.300 0.098 0.000 1.068 692 M CA 2.287 57.643 55.300 0.092 0.000 1.109 692 M CB -0.448 32.198 32.600 0.077 0.000 1.342 692 M HN 0.410 nan 8.290 nan 0.000 0.405 693 S N 0.855 116.612 115.700 0.095 0.000 2.406 693 S HA -0.083 4.396 4.470 0.014 0.000 0.228 693 S C 1.632 176.298 174.600 0.110 0.000 1.020 693 S CA 0.971 59.225 58.200 0.089 0.000 0.965 693 S CB -0.962 62.282 63.200 0.073 0.000 0.798 693 S HN 0.704 nan 8.310 nan 0.000 0.488 694 I N -1.600 119.057 120.570 0.145 0.000 3.684 694 I HA 0.289 4.467 4.170 0.014 0.000 0.304 694 I C 0.105 176.391 176.117 0.281 0.000 1.278 694 I CA -0.256 61.162 61.300 0.196 0.000 1.272 694 I CB -0.214 37.893 38.000 0.179 0.000 1.029 694 I HN -0.042 nan 8.210 nan 0.000 0.458 695 E N 3.583 123.901 120.200 0.197 0.000 2.442 695 E HA 0.159 4.517 4.350 0.014 0.000 0.262 695 E C -1.924 174.732 176.600 0.092 0.000 1.004 695 E CA -1.255 55.210 56.400 0.108 0.000 0.928 695 E CB 0.145 29.884 29.700 0.066 0.000 0.937 695 E HN 0.224 nan 8.360 nan 0.000 0.446 696 P HA 0.038 nan 4.420 nan 0.000 0.268 696 P C -0.248 177.094 177.300 0.070 0.000 1.208 696 P CA 0.316 63.451 63.100 0.059 0.000 0.777 696 P CB 0.301 32.010 31.700 0.016 0.000 0.875 697 D N 1.032 121.483 120.400 0.083 0.000 2.384 697 D HA 0.210 4.859 4.640 0.014 0.000 0.244 697 D C 0.184 176.535 176.300 0.085 0.000 1.251 697 D CA -0.562 53.490 54.000 0.088 0.000 0.961 697 D CB 0.172 41.029 40.800 0.095 0.000 1.116 697 D HN 0.258 nan 8.370 nan 0.000 0.484 698 V N 0.075 120.041 119.914 0.086 0.000 2.720 698 V HA 0.152 4.280 4.120 0.014 0.000 0.307 698 V C 0.487 176.626 176.094 0.075 0.000 1.071 698 V CA 0.616 62.944 62.300 0.048 0.000 1.199 698 V CB 0.051 31.884 31.823 0.017 0.000 0.900 698 V HN 0.514 nan 8.190 nan 0.000 0.494 699 I N 5.494 126.074 120.570 0.017 0.000 2.389 699 I HA 0.383 4.562 4.170 0.014 0.000 0.288 699 I C -0.644 175.473 176.117 -0.000 0.000 0.999 699 I CA -0.518 60.829 61.300 0.077 0.000 1.129 699 I CB 1.218 39.265 38.000 0.080 0.000 1.288 699 I HN 0.479 nan 8.210 nan 0.000 0.444 700 Y N 3.471 123.791 120.300 0.033 0.000 2.301 700 Y HA 0.313 4.871 4.550 0.014 0.000 0.325 700 Y C 1.319 177.235 175.900 0.026 0.000 1.203 700 Y CA -0.220 57.890 58.100 0.018 0.000 1.255 700 Y CB 1.600 40.069 38.460 0.015 0.000 1.232 700 Y HN 0.681 nan 8.280 nan 0.000 0.501 701 A N 2.074 124.984 122.820 0.149 0.000 2.016 701 A HA 0.228 4.556 4.320 0.014 0.000 0.217 701 A C 1.816 179.475 177.584 0.126 0.000 1.162 701 A CA 1.062 53.165 52.037 0.111 0.000 0.662 701 A CB -1.004 18.035 19.000 0.066 0.000 0.812 701 A HN 1.458 nan 8.150 nan 0.000 0.450 702 G N -1.765 107.130 108.800 0.157 0.000 2.132 702 G HA2 -0.271 3.698 3.960 0.014 0.000 0.228 702 G HA3 -0.271 3.698 3.960 0.014 0.000 0.228 702 G C 0.111 175.058 174.900 0.078 0.000 1.000 702 G CA 0.603 45.760 45.100 0.095 0.000 0.693 702 G HN 0.939 nan 8.290 nan 0.000 0.515 710 T N -2.859 111.691 114.554 -0.006 0.000 2.889 710 T HA 0.660 5.019 4.350 0.014 0.000 0.278 710 T C 1.581 176.239 174.700 -0.069 0.000 0.995 710 T CA 0.411 62.492 62.100 -0.031 0.000 0.966 710 T CB 1.471 70.319 68.868 -0.032 0.000 1.237 710 T HN 0.188 nan 8.240 nan 0.000 0.591 711 S N 0.743 116.384 115.700 -0.099 0.000 2.356 711 S HA -0.127 4.352 4.470 0.014 0.000 0.223 711 S C 2.415 176.905 174.600 -0.184 0.000 1.032 711 S CA 1.753 59.839 58.200 -0.190 0.000 1.005 711 S CB -0.799 62.307 63.200 -0.158 0.000 0.867 711 S HN 0.913 nan 8.310 nan 0.000 0.449 712 S N 1.927 117.561 115.700 -0.109 0.000 2.383 712 S HA -0.118 4.361 4.470 0.014 0.000 0.227 712 S C 2.069 176.616 174.600 -0.088 0.000 1.026 712 S CA 1.467 59.613 58.200 -0.090 0.000 0.981 712 S CB -0.743 62.425 63.200 -0.054 0.000 0.818 712 S HN 0.614 nan 8.310 nan 0.000 0.472 713 S N 2.101 117.760 115.700 -0.068 0.000 2.387 713 S HA 0.013 4.491 4.470 0.014 0.000 0.226 713 S C 1.874 176.466 174.600 -0.013 0.000 1.026 713 S CA 0.870 59.041 58.200 -0.047 0.000 0.972 713 S CB -0.842 62.334 63.200 -0.040 0.000 0.814 713 S HN 0.394 nan 8.310 nan 0.000 0.477 714 L N 1.558 122.764 121.223 -0.030 0.000 2.017 714 L HA 0.167 4.515 4.340 0.014 0.000 0.208 714 L C 2.322 179.119 176.870 -0.121 0.000 1.073 714 L CA 1.577 56.387 54.840 -0.050 0.000 0.745 714 L CB -0.859 41.119 42.059 -0.135 0.000 0.894 714 L HN 0.377 nan 8.230 nan 0.000 0.432 715 L N -1.199 119.910 121.223 -0.189 0.000 2.083 715 L HA -0.201 4.147 4.340 0.014 0.000 0.209 715 L C 2.324 179.089 176.870 -0.176 0.000 1.083 715 L CA 1.668 56.401 54.840 -0.179 0.000 0.752 715 L CB -0.909 41.034 42.059 -0.193 0.000 0.899 715 L HN 0.292 nan 8.230 nan 0.000 0.433 716 T N -1.112 113.353 114.554 -0.148 0.000 2.746 716 T HA -0.156 4.203 4.350 0.014 0.000 0.267 716 T C 2.131 176.781 174.700 -0.083 0.000 1.039 716 T CA 1.638 63.655 62.100 -0.137 0.000 1.142 716 T CB -0.070 68.743 68.868 -0.092 0.000 0.866 716 T HN 0.266 nan 8.240 nan 0.000 0.444 717 S N 1.263 116.946 115.700 -0.028 0.000 2.383 717 S HA 0.070 4.549 4.470 0.014 0.000 0.227 717 S C 2.017 176.605 174.600 -0.018 0.000 1.026 717 S CA 0.759 58.980 58.200 0.036 0.000 0.981 717 S CB -0.397 62.950 63.200 0.244 0.000 0.818 717 S HN 0.355 nan 8.310 nan 0.000 0.472 718 L N 1.631 122.803 121.223 -0.085 0.000 2.093 718 L HA -0.101 4.247 4.340 0.014 0.000 0.208 718 L C 2.105 178.951 176.870 -0.040 0.000 1.085 718 L CA 0.785 55.555 54.840 -0.117 0.000 0.755 718 L CB -0.585 41.368 42.059 -0.177 0.000 0.904 718 L HN 0.239 nan 8.230 nan 0.000 0.435 719 N N -0.313 118.339 118.700 -0.080 0.000 2.188 719 N HA -0.206 4.542 4.740 0.014 0.000 0.184 719 N C 1.872 177.395 175.510 0.021 0.000 1.018 719 N CA 0.920 53.930 53.050 -0.066 0.000 0.858 719 N CB -0.173 38.135 38.487 -0.299 0.000 0.989 719 N HN 0.265 nan 8.380 nan 0.000 0.426 720 Q N 0.774 120.577 119.800 0.006 0.000 2.119 720 Q HA 0.006 4.354 4.340 0.014 0.000 0.201 720 Q C 1.881 177.926 176.000 0.074 0.000 0.972 720 Q CA 0.840 56.667 55.803 0.040 0.000 0.847 720 Q CB -0.443 28.311 28.738 0.027 0.000 0.903 720 Q HN 0.291 nan 8.270 nan 0.000 0.433 721 L N -0.276 120.989 121.223 0.070 0.000 2.056 721 L HA 0.074 4.423 4.340 0.014 0.000 0.207 721 L C 2.006 178.963 176.870 0.144 0.000 1.078 721 L CA 2.353 57.249 54.840 0.093 0.000 0.749 721 L CB -1.093 41.005 42.059 0.065 0.000 0.901 721 L HN 0.298 nan 8.230 nan 0.000 0.433 722 G N -1.257 107.651 108.800 0.180 0.000 2.422 722 G HA2 -0.325 3.644 3.960 0.014 0.000 0.218 722 G HA3 -0.325 3.644 3.960 0.014 0.000 0.218 722 G C 1.475 176.596 174.900 0.369 0.000 1.146 722 G CA 0.861 46.164 45.100 0.338 0.000 0.769 722 G HN 0.467 nan 8.290 nan 0.000 0.547 723 E N 0.673 121.006 120.200 0.222 0.000 2.051 723 E HA -0.077 4.281 4.350 0.014 0.000 0.192 723 E C 2.632 179.318 176.600 0.143 0.000 0.991 723 E CA 1.053 57.542 56.400 0.148 0.000 0.799 723 E CB -0.160 29.599 29.700 0.098 0.000 0.748 723 E HN 0.434 nan 8.360 nan 0.000 0.449 724 R N -0.325 120.259 120.500 0.140 0.000 2.090 724 R HA -0.020 4.328 4.340 0.014 0.000 0.228 724 R C 2.495 178.881 176.300 0.145 0.000 1.110 724 R CA 1.131 57.307 56.100 0.127 0.000 0.973 724 R CB -0.152 30.218 30.300 0.116 0.000 0.869 724 R HN 0.239 nan 8.270 nan 0.000 0.440 725 Q N 0.679 120.585 119.800 0.175 0.000 2.084 725 Q HA -0.154 4.194 4.340 0.014 0.000 0.202 725 Q C 2.209 178.348 176.000 0.232 0.000 0.978 725 Q CA 1.090 57.002 55.803 0.182 0.000 0.844 725 Q CB -0.251 28.597 28.738 0.183 0.000 0.898 725 Q HN 0.209 nan 8.270 nan 0.000 0.426 726 L N 0.826 122.235 121.223 0.309 0.000 2.017 726 L HA -0.166 4.182 4.340 0.014 0.000 0.208 726 L C 2.220 179.192 176.870 0.170 0.000 1.073 726 L CA 1.392 56.398 54.840 0.277 0.000 0.745 726 L CB -0.952 41.184 42.059 0.130 0.000 0.894 726 L HN 0.200 nan 8.230 nan 0.000 0.432 727 L N -0.981 120.322 121.223 0.134 0.000 2.042 727 L HA -0.207 4.141 4.340 0.014 0.000 0.210 727 L C 2.694 179.641 176.870 0.129 0.000 1.076 727 L CA 2.230 57.137 54.840 0.111 0.000 0.749 727 L CB -1.121 40.995 42.059 0.094 0.000 0.893 727 L HN 0.472 nan 8.230 nan 0.000 0.432 728 S N -1.478 114.304 115.700 0.136 0.000 2.368 728 S HA -0.156 4.322 4.470 0.014 0.000 0.225 728 S C 1.970 176.679 174.600 0.182 0.000 1.030 728 S CA 1.515 59.798 58.200 0.137 0.000 0.999 728 S CB -0.435 62.828 63.200 0.106 0.000 0.844 728 S HN 0.325 nan 8.310 nan 0.000 0.459 729 V N 1.439 121.465 119.914 0.186 0.000 2.343 729 V HA -0.114 4.015 4.120 0.014 0.000 0.247 729 V C 2.477 178.754 176.094 0.304 0.000 1.051 729 V CA 1.743 64.204 62.300 0.268 0.000 1.036 729 V CB -0.637 31.325 31.823 0.233 0.000 0.654 729 V HN 0.431 nan 8.190 nan 0.000 0.451 730 V N -0.304 119.732 119.914 0.203 0.000 2.295 730 V HA -0.278 3.850 4.120 0.014 0.000 0.246 730 V C 2.420 178.596 176.094 0.136 0.000 1.049 730 V CA 2.043 64.434 62.300 0.152 0.000 1.024 730 V CB -0.709 31.185 31.823 0.119 0.000 0.648 730 V HN 0.526 nan 8.190 nan 0.000 0.447 731 K N -1.148 119.341 120.400 0.149 0.000 2.026 731 K HA -0.262 4.067 4.320 0.014 0.000 0.208 731 K C 1.964 178.655 176.600 0.152 0.000 1.048 731 K CA 2.079 58.445 56.287 0.133 0.000 0.929 731 K CB -0.390 32.189 32.500 0.132 0.000 0.713 731 K HN 0.617 nan 8.250 nan 0.000 0.439 732 W N 2.208 123.511 121.300 0.004 0.000 2.321 732 W HA -0.284 4.385 4.660 0.014 0.000 0.306 732 W C 2.334 178.815 176.519 -0.063 0.000 1.217 732 W CA 2.368 59.699 57.345 -0.024 0.000 1.257 732 W CB -0.583 28.855 29.460 -0.037 0.000 1.145 732 W HN 0.125 nan 8.180 nan 0.000 0.509 733 S N 0.260 115.813 115.700 -0.245 0.000 2.419 733 S HA -0.193 4.285 4.470 0.014 0.000 0.233 733 S C 1.813 176.277 174.600 -0.226 0.000 1.016 733 S CA 1.305 59.149 58.200 -0.595 0.000 0.974 733 S CB -0.505 62.386 63.200 -0.514 0.000 0.786 733 S HN 0.194 nan 8.310 nan 0.000 0.492 734 K N 1.574 121.936 120.400 -0.063 0.000 2.209 734 K HA 0.150 4.479 4.320 0.014 0.000 0.204 734 K C 1.887 178.468 176.600 -0.032 0.000 1.048 734 K CA 1.151 57.443 56.287 0.007 0.000 0.940 734 K CB -0.662 31.856 32.500 0.031 0.000 0.729 734 K HN 0.497 nan 8.250 nan 0.000 0.451 735 S N 0.501 116.141 115.700 -0.100 0.000 2.524 735 S HA 0.079 4.558 4.470 0.014 0.000 0.215 735 S C 0.402 174.910 174.600 -0.154 0.000 0.986 735 S CA -0.517 57.632 58.200 -0.085 0.000 0.911 735 S CB 0.128 63.306 63.200 -0.037 0.000 0.805 735 S HN 0.110 nan 8.310 nan 0.000 0.501 736 L N 4.491 125.513 121.223 -0.335 0.000 2.530 736 L HA 0.287 4.636 4.340 0.014 0.000 0.273 736 L C -2.789 174.026 176.870 -0.093 0.000 1.141 736 L CA -1.978 52.627 54.840 -0.392 0.000 0.905 736 L CB -0.247 41.288 42.059 -0.874 0.000 1.202 736 L HN -0.136 nan 8.230 nan 0.000 0.473 737 P HA 0.193 nan 4.420 nan 0.000 0.261 737 P C 0.705 178.102 177.300 0.162 0.000 1.183 737 P CA 1.001 64.156 63.100 0.092 0.000 0.761 737 P CB 0.671 32.430 31.700 0.098 0.000 0.785 738 G N 2.536 111.402 108.800 0.110 0.000 2.284 738 G HA2 -0.376 3.592 3.960 0.014 0.000 0.230 738 G HA3 -0.376 3.592 3.960 0.014 0.000 0.230 738 G C 0.856 175.827 174.900 0.119 0.000 1.021 738 G CA 0.169 45.339 45.100 0.116 0.000 0.619 738 G HN 0.484 nan 8.290 nan 0.000 0.510 739 F N 2.799 122.730 119.950 -0.032 0.000 2.163 739 F HA 0.093 4.628 4.527 0.014 0.000 0.297 739 F C 2.821 178.598 175.800 -0.038 0.000 1.094 739 F CA 2.015 59.983 58.000 -0.054 0.000 1.290 739 F CB -0.197 38.713 39.000 -0.150 0.000 1.017 739 F HN 0.319 nan 8.300 nan 0.000 0.483 740 R N -0.090 120.436 120.500 0.042 0.000 2.293 740 R HA -0.092 4.256 4.340 0.014 0.000 0.219 740 R C 1.061 177.308 176.300 -0.088 0.000 1.091 740 R CA 1.547 57.624 56.100 -0.038 0.000 1.004 740 R CB -0.878 29.431 30.300 0.015 0.000 0.865 740 R HN 0.245 nan 8.270 nan 0.000 0.469 741 N N 0.802 119.458 118.700 -0.073 0.000 2.422 741 N HA 0.088 4.837 4.740 0.014 0.000 0.181 741 N C 0.253 175.718 175.510 -0.075 0.000 1.080 741 N CA 0.302 53.318 53.050 -0.058 0.000 0.893 741 N CB 0.193 38.668 38.487 -0.021 0.000 0.973 741 N HN 0.212 nan 8.380 nan 0.000 0.456 742 L N 1.000 122.138 121.223 -0.143 0.000 2.452 742 L HA 0.084 4.432 4.340 0.014 0.000 0.267 742 L C 1.252 178.051 176.870 -0.119 0.000 1.188 742 L CA -0.413 54.345 54.840 -0.137 0.000 0.821 742 L CB 0.394 42.295 42.059 -0.265 0.000 1.102 742 L HN 0.219 nan 8.230 nan 0.000 0.470 743 H N 2.253 121.241 119.070 -0.137 0.000 3.038 743 H HA -0.030 4.534 4.556 0.014 0.000 0.338 743 H C 1.015 176.255 175.328 -0.147 0.000 1.041 743 H CA 0.603 56.581 56.048 -0.118 0.000 1.394 743 H CB 0.910 30.615 29.762 -0.096 0.000 1.357 743 H HN 0.545 nan 8.280 nan 0.000 0.600 744 I N 3.302 123.689 120.570 -0.305 0.000 2.361 744 I HA -0.289 3.889 4.170 0.014 0.000 0.251 744 I C 1.647 177.743 176.117 -0.034 0.000 1.133 744 I CA 1.030 62.229 61.300 -0.168 0.000 1.413 744 I CB -0.177 37.710 38.000 -0.189 0.000 1.073 744 I HN 0.580 nan 8.210 nan 0.000 0.424 745 D N 1.000 121.488 120.400 0.147 0.000 2.123 745 D HA -0.183 4.466 4.640 0.014 0.000 0.196 745 D C 1.763 178.053 176.300 -0.016 0.000 0.992 745 D CA 1.258 55.318 54.000 0.101 0.000 0.833 745 D CB -0.341 40.546 40.800 0.145 0.000 0.954 745 D HN 0.318 nan 8.370 nan 0.000 0.455 746 D N 0.382 120.768 120.400 -0.023 0.000 2.144 746 D HA -0.098 4.550 4.640 0.014 0.000 0.200 746 D C 2.110 178.321 176.300 -0.148 0.000 0.978 746 D CA 0.618 54.543 54.000 -0.125 0.000 0.833 746 D CB -0.277 40.448 40.800 -0.125 0.000 0.961 746 D HN 0.344 nan 8.370 nan 0.000 0.470 747 Q N 0.274 119.952 119.800 -0.203 0.000 2.030 747 Q HA -0.118 4.231 4.340 0.014 0.000 0.204 747 Q C 2.507 178.565 176.000 0.097 0.000 0.986 747 Q CA 0.965 56.644 55.803 -0.206 0.000 0.843 747 Q CB -0.117 28.458 28.738 -0.272 0.000 0.904 747 Q HN 0.333 nan 8.270 nan 0.000 0.420 748 I N 0.357 120.939 120.570 0.020 0.000 2.163 748 I HA -0.291 3.888 4.170 0.014 0.000 0.243 748 I C 2.315 178.414 176.117 -0.030 0.000 1.085 748 I CA 1.314 62.627 61.300 0.023 0.000 1.347 748 I CB -0.532 37.463 38.000 -0.009 0.000 1.044 748 I HN 0.225 nan 8.210 nan 0.000 0.408 749 T N 1.394 115.867 114.554 -0.136 0.000 2.684 749 T HA -0.169 4.189 4.350 0.014 0.000 0.267 749 T C 1.931 176.380 174.700 -0.419 0.000 1.036 749 T CA 1.438 63.316 62.100 -0.370 0.000 1.148 749 T CB -0.357 68.220 68.868 -0.485 0.000 0.863 749 T HN 0.240 nan 8.240 nan 0.000 0.436 750 L N -0.012 121.128 121.223 -0.138 0.000 2.056 750 L HA 0.030 4.379 4.340 0.014 0.000 0.207 750 L C 2.452 179.446 176.870 0.206 0.000 1.078 750 L CA 1.034 55.920 54.840 0.077 0.000 0.749 750 L CB -0.486 41.742 42.059 0.283 0.000 0.901 750 L HN 0.256 nan 8.230 nan 0.000 0.433 751 I N -0.626 120.080 120.570 0.227 0.000 2.226 751 I HA -0.302 3.876 4.170 0.014 0.000 0.245 751 I C 2.604 178.864 176.117 0.238 0.000 1.100 751 I CA 1.332 62.769 61.300 0.228 0.000 1.374 751 I CB -0.230 37.894 38.000 0.206 0.000 1.057 751 I HN 0.362 nan 8.210 nan 0.000 0.413 752 Q N -0.390 119.511 119.800 0.168 0.000 2.049 752 Q HA -0.189 4.159 4.340 0.014 0.000 0.198 752 Q C 2.293 178.511 176.000 0.363 0.000 0.971 752 Q CA 1.358 57.276 55.803 0.191 0.000 0.833 752 Q CB -0.194 28.596 28.738 0.085 0.000 0.896 752 Q HN 0.428 nan 8.270 nan 0.000 0.434 753 Y N 0.912 121.304 120.300 0.154 0.000 2.193 753 Y HA -0.186 4.372 4.550 0.015 0.000 0.285 753 Y C 2.543 178.587 175.900 0.241 0.000 1.166 753 Y CA 1.446 59.645 58.100 0.165 0.000 1.181 753 Y CB -0.637 37.903 38.460 0.132 0.000 0.976 753 Y HN 0.176 nan 8.280 nan 0.000 0.520 754 S N -2.050 113.895 115.700 0.409 0.000 2.557 754 S HA -0.031 4.447 4.470 0.014 0.000 0.223 754 S C 1.523 176.298 174.600 0.292 0.000 0.969 754 S CA -0.247 58.133 58.200 0.299 0.000 0.927 754 S CB -0.794 62.546 63.200 0.232 0.000 0.806 754 S HN 0.497 nan 8.310 nan 0.000 0.489 755 W N 2.513 123.923 121.300 0.183 0.000 2.315 755 W HA -0.165 4.502 4.660 0.012 0.000 0.323 755 W C 1.926 178.535 176.519 0.151 0.000 1.233 755 W CA 1.920 59.355 57.345 0.151 0.000 1.267 755 W CB -0.608 28.937 29.460 0.143 0.000 1.160 755 W HN 0.383 nan 8.180 nan 0.000 0.474 756 M N 1.502 121.009 119.600 -0.154 0.000 2.086 756 M HA -0.165 4.323 4.480 0.014 0.000 0.261 756 M C 2.560 178.729 176.300 -0.219 0.000 1.067 756 M CA 2.827 57.869 55.300 -0.429 0.000 1.116 756 M CB -1.063 31.435 32.600 -0.170 0.000 1.348 756 M HN 0.187 nan 8.290 nan 0.000 0.407 757 S N -0.214 115.441 115.700 -0.075 0.000 2.368 757 S HA -0.155 4.323 4.470 0.014 0.000 0.225 757 S C 1.975 176.558 174.600 -0.028 0.000 1.030 757 S CA 1.583 59.745 58.200 -0.063 0.000 0.999 757 S CB -1.200 61.968 63.200 -0.053 0.000 0.844 757 S HN 0.617 nan 8.310 nan 0.000 0.459 758 L N 0.160 121.369 121.223 -0.023 0.000 2.156 758 L HA 0.021 4.369 4.340 0.014 0.000 0.208 758 L C 2.954 179.827 176.870 0.004 0.000 1.095 758 L CA 1.189 56.026 54.840 -0.005 0.000 0.770 758 L CB -0.514 41.531 42.059 -0.023 0.000 0.914 758 L HN 0.352 nan 8.230 nan 0.000 0.439 759 M N -1.066 118.483 119.600 -0.084 0.000 2.067 759 M HA -0.209 4.279 4.480 0.014 0.000 0.260 759 M C 2.427 178.703 176.300 -0.040 0.000 1.069 759 M CA 1.587 56.833 55.300 -0.091 0.000 1.117 759 M CB -0.403 32.057 32.600 -0.234 0.000 1.334 759 M HN 0.134 nan 8.290 nan 0.000 0.407 760 V N -0.162 119.724 119.914 -0.045 0.000 2.515 760 V HA -0.249 3.879 4.120 0.014 0.000 0.250 760 V C 2.050 178.175 176.094 0.052 0.000 1.058 760 V CA 1.644 63.928 62.300 -0.027 0.000 1.064 760 V CB -0.472 31.331 31.823 -0.033 0.000 0.675 760 V HN 0.358 nan 8.190 nan 0.000 0.461 761 F N 1.600 121.530 119.950 -0.034 0.000 2.146 761 F HA 0.099 4.634 4.527 0.014 0.000 0.298 761 F C 2.174 178.041 175.800 0.111 0.000 1.096 761 F CA 1.583 59.623 58.000 0.067 0.000 1.275 761 F CB -0.884 38.163 39.000 0.078 0.000 1.008 761 F HN 0.208 nan 8.300 nan 0.000 0.480 762 G N 0.192 109.084 108.800 0.154 0.000 2.402 762 G HA2 -0.264 3.704 3.960 0.014 0.000 0.216 762 G HA3 -0.264 3.704 3.960 0.014 0.000 0.216 762 G C 1.636 176.492 174.900 -0.075 0.000 1.162 762 G CA 0.887 46.038 45.100 0.086 0.000 0.777 762 G HN 0.410 nan 8.290 nan 0.000 0.539 763 L N 1.698 122.843 121.223 -0.131 0.000 2.042 763 L HA 0.086 4.434 4.340 0.014 0.000 0.210 763 L C 2.713 179.369 176.870 -0.357 0.000 1.076 763 L CA 2.447 57.123 54.840 -0.274 0.000 0.749 763 L CB -0.969 40.861 42.059 -0.383 0.000 0.893 763 L HN 0.149 nan 8.230 nan 0.000 0.432 764 G N -1.025 107.545 108.800 -0.383 0.000 2.418 764 G HA2 -0.327 3.642 3.960 0.014 0.000 0.217 764 G HA3 -0.327 3.642 3.960 0.014 0.000 0.217 764 G C 1.486 175.889 174.900 -0.829 0.000 1.158 764 G CA 0.720 45.472 45.100 -0.579 0.000 0.771 764 G HN 0.649 nan 8.290 nan 0.000 0.545 765 W N 1.457 122.110 121.300 -1.079 0.000 2.378 765 W HA -0.038 4.630 4.660 0.013 0.000 0.313 765 W C 2.664 178.820 176.519 -0.605 0.000 1.197 765 W CA 1.166 57.875 57.345 -1.061 0.000 1.304 765 W CB -0.062 28.540 29.460 -1.430 0.000 1.148 765 W HN 0.165 nan 8.180 nan 0.000 0.494 766 R N 0.222 120.483 120.500 -0.399 0.000 2.081 766 R HA -0.127 4.222 4.340 0.014 0.000 0.235 766 R C 2.468 178.532 176.300 -0.393 0.000 1.131 766 R CA 1.933 57.833 56.100 -0.334 0.000 0.960 766 R CB -0.716 29.552 30.300 -0.053 0.000 0.856 766 R HN 0.054 nan 8.270 nan 0.000 0.436 767 S N 0.454 115.963 115.700 -0.319 0.000 2.356 767 S HA -0.199 4.279 4.470 0.014 0.000 0.223 767 S C 1.625 176.071 174.600 -0.257 0.000 1.032 767 S CA 1.343 59.395 58.200 -0.247 0.000 1.005 767 S CB -0.486 62.545 63.200 -0.281 0.000 0.867 767 S HN 0.374 nan 8.310 nan 0.000 0.449 768 Y N 2.802 122.805 120.300 -0.496 0.000 2.097 768 Y HA -0.175 4.384 4.550 0.014 0.000 0.282 768 Y C 2.103 177.635 175.900 -0.612 0.000 1.152 768 Y CA 1.558 59.355 58.100 -0.504 0.000 1.136 768 Y CB -0.409 37.684 38.460 -0.611 0.000 0.975 768 Y HN -0.009 nan 8.280 nan 0.000 0.498 769 K N -0.603 119.150 120.400 -1.079 0.000 2.057 769 K HA -0.156 4.173 4.320 0.014 0.000 0.206 769 K C 1.987 178.020 176.600 -0.944 0.000 1.050 769 K CA 2.144 57.682 56.287 -1.249 0.000 0.935 769 K CB -0.602 31.001 32.500 -1.495 0.000 0.715 769 K HN 0.578 nan 8.250 nan 0.000 0.439 770 H N -1.154 117.520 119.070 -0.660 0.000 2.553 770 H HA 0.030 4.594 4.556 0.014 0.000 0.276 770 H C 1.198 176.331 175.328 -0.325 0.000 0.979 770 H CA 0.802 56.513 56.048 -0.561 0.000 1.268 770 H CB 0.676 29.838 29.762 -0.999 0.000 1.450 770 H HN 0.010 nan 8.280 nan 0.000 0.527 771 V N -3.591 116.227 119.914 -0.161 0.000 3.111 771 V HA 0.338 4.467 4.120 0.014 0.000 0.343 771 V C 0.508 176.568 176.094 -0.056 0.000 1.417 771 V CA -0.198 62.069 62.300 -0.054 0.000 1.142 771 V CB 0.212 32.057 31.823 0.036 0.000 1.114 771 V HN 0.239 nan 8.190 nan 0.000 0.520 772 S N 1.276 116.898 115.700 -0.131 0.000 3.533 772 S HA -0.200 4.279 4.470 0.014 0.000 0.347 772 S C 1.704 176.321 174.600 0.028 0.000 1.101 772 S CA 1.670 59.824 58.200 -0.076 0.000 1.009 772 S CB -1.648 61.520 63.200 -0.053 0.000 0.916 772 S HN 2.502 nan 8.310 nan 0.000 0.496 773 G N -0.098 108.720 108.800 0.031 0.000 2.166 773 G HA2 -0.347 3.622 3.960 0.014 0.000 0.260 773 G HA3 -0.347 3.622 3.960 0.014 0.000 0.260 773 G C 0.392 175.455 174.900 0.270 0.000 0.986 773 G CA 0.647 45.815 45.100 0.114 0.000 0.683 773 G HN 0.598 nan 8.290 nan 0.000 0.527 774 Q N -1.041 118.892 119.800 0.221 0.000 2.282 774 Q HA 0.467 4.815 4.340 0.014 0.000 0.206 774 Q C 1.177 177.442 176.000 0.441 0.000 0.878 774 Q CA 0.629 56.613 55.803 0.303 0.000 0.944 774 Q CB 0.427 29.247 28.738 0.136 0.000 1.100 774 Q HN 0.738 nan 8.270 nan 0.000 0.509 775 M N 0.016 119.787 119.600 0.285 0.000 2.622 775 M HA 0.400 4.888 4.480 0.014 0.000 0.276 775 M C -1.152 174.954 176.300 -0.323 0.000 1.265 775 M CA -0.678 54.670 55.300 0.081 0.000 0.850 775 M CB 2.419 35.056 32.600 0.062 0.000 1.720 775 M HN -0.144 nan 8.290 nan 0.000 0.465 776 L N 1.931 122.794 121.223 -0.601 0.000 2.282 776 L HA 0.268 4.617 4.340 0.014 0.000 0.287 776 L C -1.121 175.476 176.870 -0.455 0.000 1.075 776 L CA -0.321 54.077 54.840 -0.737 0.000 0.839 776 L CB 0.059 41.564 42.059 -0.923 0.000 1.219 776 L HN 0.563 nan 8.230 nan 0.000 0.434 777 Y N 3.619 123.624 120.300 -0.492 0.000 2.724 777 Y HA 0.156 4.715 4.550 0.014 0.000 0.332 777 Y C 0.738 176.435 175.900 -0.338 0.000 1.276 777 Y CA -0.216 57.693 58.100 -0.319 0.000 1.597 777 Y CB -0.059 38.251 38.460 -0.250 0.000 1.584 777 Y HN 0.467 nan 8.280 nan 0.000 0.478 778 F N 2.297 122.110 119.950 -0.228 0.000 2.146 778 F HA 0.078 4.614 4.527 0.015 0.000 0.298 778 F C 1.463 177.147 175.800 -0.195 0.000 1.096 778 F CA 1.202 59.098 58.000 -0.174 0.000 1.275 778 F CB -0.103 38.795 39.000 -0.170 0.000 1.008 778 F HN 0.420 nan 8.300 nan 0.000 0.480 779 A N -1.688 121.006 122.820 -0.210 0.000 2.599 779 A HA 0.501 4.829 4.320 0.014 0.000 0.290 779 A C -2.124 175.009 177.584 -0.751 0.000 1.101 779 A CA -1.060 50.771 52.037 -0.343 0.000 0.674 779 A CB 0.283 19.171 19.000 -0.186 0.000 1.277 779 A HN -0.166 nan 8.150 nan 0.000 0.419 780 P HA -0.118 nan 4.420 nan 0.000 0.218 780 P C 0.370 177.443 177.300 -0.379 0.000 1.148 780 P CA 1.892 64.628 63.100 -0.606 0.000 0.822 780 P CB 0.046 31.428 31.700 -0.530 0.000 0.784 781 D N -1.793 118.461 120.400 -0.243 0.000 2.342 781 D HA 0.103 4.752 4.640 0.014 0.000 0.221 781 D C 0.098 176.331 176.300 -0.113 0.000 1.101 781 D CA -0.114 53.859 54.000 -0.046 0.000 0.837 781 D CB -0.295 40.613 40.800 0.180 0.000 0.938 781 D HN 0.093 nan 8.370 nan 0.000 0.508 782 L N 0.893 121.973 121.223 -0.239 0.000 2.490 782 L HA 0.398 4.746 4.340 0.014 0.000 0.261 782 L C -1.747 174.991 176.870 -0.220 0.000 1.232 782 L CA -0.436 54.255 54.840 -0.248 0.000 0.892 782 L CB 0.893 42.825 42.059 -0.213 0.000 1.085 782 L HN -0.063 nan 8.230 nan 0.000 0.491 783 I N 4.167 124.600 120.570 -0.229 0.000 2.362 783 I HA 0.423 4.602 4.170 0.014 0.000 0.289 783 I C -0.662 175.412 176.117 -0.072 0.000 0.994 783 I CA -0.591 60.597 61.300 -0.186 0.000 1.158 783 I CB 1.579 39.442 38.000 -0.229 0.000 1.315 783 I HN 0.293 nan 8.210 nan 0.000 0.451 784 L N 6.516 127.729 121.223 -0.015 0.000 2.322 784 L HA 0.470 4.819 4.340 0.014 0.000 0.281 784 L C -0.364 176.500 176.870 -0.010 0.000 1.014 784 L CA -0.759 54.088 54.840 0.011 0.000 0.815 784 L CB 1.392 43.506 42.059 0.091 0.000 1.247 784 L HN 0.656 nan 8.230 nan 0.000 0.421 785 N N 0.942 119.694 118.700 0.088 0.000 2.671 785 N HA 0.244 4.993 4.740 0.014 0.000 0.303 785 N C 0.390 176.070 175.510 0.284 0.000 1.277 785 N CA -0.837 52.351 53.050 0.230 0.000 0.933 785 N CB 0.581 39.171 38.487 0.171 0.000 1.190 785 N HN 0.368 nan 8.380 nan 0.000 0.600 786 E N -0.979 119.417 120.200 0.326 0.000 2.058 786 E HA -0.286 4.073 4.350 0.014 0.000 0.194 786 E C 1.757 178.374 176.600 0.029 0.000 0.997 786 E CA 2.029 58.543 56.400 0.189 0.000 0.801 786 E CB -0.384 29.361 29.700 0.075 0.000 0.746 786 E HN 0.576 nan 8.360 nan 0.000 0.450 787 Q N 0.705 120.527 119.800 0.036 0.000 2.173 787 Q HA -0.208 4.141 4.340 0.014 0.000 0.208 787 Q C 1.626 177.637 176.000 0.017 0.000 0.989 787 Q CA 1.797 57.604 55.803 0.007 0.000 0.872 787 Q CB -0.310 28.440 28.738 0.020 0.000 0.909 787 Q HN 0.380 nan 8.270 nan 0.000 0.420 788 R N -0.740 119.792 120.500 0.054 0.000 2.356 788 R HA 0.346 4.695 4.340 0.014 0.000 0.234 788 R C 0.010 176.390 176.300 0.133 0.000 0.929 788 R CA 0.002 56.144 56.100 0.070 0.000 1.084 788 R CB 0.179 30.514 30.300 0.057 0.000 1.105 788 R HN 0.421 nan 8.270 nan 0.000 0.515 789 M N -0.155 119.515 119.600 0.117 0.000 2.197 789 M HA 0.295 4.784 4.480 0.014 0.000 0.301 789 M C 0.132 176.450 176.300 0.031 0.000 0.987 789 M CA -0.291 55.132 55.300 0.204 0.000 0.921 789 M CB 2.411 35.190 32.600 0.298 0.000 1.569 789 M HN -0.168 nan 8.290 nan 0.000 0.431 790 K N 0.234 120.718 120.400 0.140 0.000 2.493 790 K HA 0.212 4.540 4.320 0.014 0.000 0.201 790 K C 0.962 177.632 176.600 0.117 0.000 1.355 790 K CA 0.335 56.654 56.287 0.053 0.000 0.953 790 K CB 0.521 33.047 32.500 0.043 0.000 1.316 790 K HN 0.718 nan 8.250 nan 0.000 0.522 795 Y N 1.922 122.230 120.300 0.014 0.000 2.224 795 Y HA -0.040 4.517 4.550 0.012 0.000 0.289 795 Y C 2.210 178.073 175.900 -0.061 0.000 1.146 795 Y CA 2.396 60.481 58.100 -0.025 0.000 1.182 795 Y CB -0.768 37.740 38.460 0.080 0.000 0.983 795 Y HN 0.129 nan 8.280 nan 0.000 0.524 796 S N 0.236 115.809 115.700 -0.213 0.000 2.368 796 S HA -0.130 4.349 4.470 0.014 0.000 0.224 796 S C 1.959 176.396 174.600 -0.271 0.000 1.029 796 S CA 1.245 59.265 58.200 -0.301 0.000 0.988 796 S CB -0.422 62.683 63.200 -0.158 0.000 0.838 796 S HN 0.332 nan 8.310 nan 0.000 0.462 797 L N 1.174 122.226 121.223 -0.284 0.000 2.093 797 L HA -0.058 4.291 4.340 0.014 0.000 0.208 797 L C 2.515 179.255 176.870 -0.216 0.000 1.085 797 L CA 1.183 55.869 54.840 -0.256 0.000 0.755 797 L CB -1.771 40.084 42.059 -0.341 0.000 0.904 797 L HN 0.414 nan 8.230 nan 0.000 0.435 798 C N -0.287 118.844 119.300 -0.281 0.000 2.413 798 C HA -0.170 4.298 4.460 0.014 0.000 0.277 798 C C 2.916 177.933 174.990 0.045 0.000 1.265 798 C CA 0.340 59.265 59.018 -0.156 0.000 1.752 798 C CB -0.860 26.790 27.740 -0.150 0.000 1.998 798 C HN 0.435 nan 8.230 nan 0.000 0.489 799 L N 0.928 122.128 121.223 -0.039 0.000 2.083 799 L HA -0.142 4.206 4.340 0.014 0.000 0.209 799 L C 2.869 179.758 176.870 0.030 0.000 1.083 799 L CA 2.107 56.951 54.840 0.006 0.000 0.752 799 L CB -0.863 41.008 42.059 -0.313 0.000 0.899 799 L HN 0.579 nan 8.230 nan 0.000 0.433 800 T N -3.463 111.068 114.554 -0.038 0.000 2.896 800 T HA -0.137 4.222 4.350 0.014 0.000 0.263 800 T C 1.847 176.555 174.700 0.013 0.000 1.050 800 T CA 0.657 62.745 62.100 -0.021 0.000 1.140 800 T CB -0.199 68.639 68.868 -0.049 0.000 0.877 800 T HN 0.144 nan 8.240 nan 0.000 0.457 801 M N -0.665 118.932 119.600 -0.005 0.000 2.159 801 M HA 0.004 4.492 4.480 0.014 0.000 0.263 801 M C 2.180 178.487 176.300 0.012 0.000 1.063 801 M CA 1.380 56.664 55.300 -0.026 0.000 1.110 801 M CB -0.394 32.155 32.600 -0.086 0.000 1.374 801 M HN 0.357 nan 8.290 nan 0.000 0.411 802 W N 1.192 122.429 121.300 -0.105 0.000 2.421 802 W HA -0.169 4.499 4.660 0.013 0.000 0.270 802 W C 2.262 178.740 176.519 -0.068 0.000 1.233 802 W CA 1.360 58.648 57.345 -0.095 0.000 1.226 802 W CB -0.606 28.802 29.460 -0.085 0.000 1.121 802 W HN 0.238 nan 8.180 nan 0.000 0.579 803 Q N 0.104 120.012 119.800 0.180 0.000 2.226 803 Q HA -0.171 4.178 4.340 0.014 0.000 0.204 803 Q C 2.079 178.145 176.000 0.111 0.000 0.975 803 Q CA 1.562 57.427 55.803 0.104 0.000 0.866 803 Q CB -0.520 28.251 28.738 0.055 0.000 0.915 803 Q HN 0.528 nan 8.270 nan 0.000 0.440 804 I N 1.010 121.649 120.570 0.115 0.000 2.133 804 I HA -0.149 4.029 4.170 0.014 0.000 0.238 804 I C -0.604 175.631 176.117 0.196 0.000 1.074 804 I CA 1.144 62.545 61.300 0.169 0.000 1.342 804 I CB -1.345 36.742 38.000 0.146 0.000 1.053 804 I HN 0.249 nan 8.210 nan 0.000 0.404 805 P HA -0.188 nan 4.420 nan 0.000 0.218 805 P C 1.295 178.644 177.300 0.081 0.000 1.148 805 P CA 1.437 64.525 63.100 -0.021 0.000 0.822 805 P CB -0.160 31.502 31.700 -0.063 0.000 0.784 806 Q N -0.149 119.723 119.800 0.121 0.000 2.119 806 Q HA -0.125 4.223 4.340 0.014 0.000 0.201 806 Q C 2.078 178.098 176.000 0.032 0.000 0.972 806 Q CA 1.136 56.984 55.803 0.074 0.000 0.847 806 Q CB -0.603 28.168 28.738 0.055 0.000 0.903 806 Q HN 0.377 nan 8.270 nan 0.000 0.433 807 E N -0.005 120.225 120.200 0.049 0.000 2.106 807 E HA -0.073 4.286 4.350 0.014 0.000 0.192 807 E C 1.938 178.470 176.600 -0.113 0.000 0.984 807 E CA 0.463 56.853 56.400 -0.016 0.000 0.806 807 E CB -0.246 29.452 29.700 -0.005 0.000 0.750 807 E HN 0.339 nan 8.360 nan 0.000 0.458 808 F N 0.582 120.358 119.950 -0.290 0.000 2.095 808 F HA -0.220 4.315 4.527 0.014 0.000 0.298 808 F C 2.501 177.846 175.800 -0.758 0.000 1.104 808 F CA 0.887 58.514 58.000 -0.621 0.000 1.232 808 F CB -0.364 38.080 39.000 -0.926 0.000 0.987 808 F HN -0.128 nan 8.300 nan 0.000 0.475 809 V N 0.031 119.781 119.914 -0.273 0.000 2.343 809 V HA -0.312 3.816 4.120 0.014 0.000 0.247 809 V C 2.355 178.435 176.094 -0.024 0.000 1.051 809 V CA 2.006 64.288 62.300 -0.029 0.000 1.036 809 V CB -0.598 31.273 31.823 0.081 0.000 0.654 809 V HN 0.264 nan 8.190 nan 0.000 0.451 810 K N -0.141 120.230 120.400 -0.048 0.000 2.026 810 K HA -0.119 4.210 4.320 0.014 0.000 0.208 810 K C 1.986 178.556 176.600 -0.050 0.000 1.048 810 K CA 1.550 57.815 56.287 -0.038 0.000 0.929 810 K CB -0.130 32.347 32.500 -0.037 0.000 0.713 810 K HN 0.399 nan 8.250 nan 0.000 0.439 811 L N 0.674 121.838 121.223 -0.099 0.000 2.509 811 L HA 0.034 4.383 4.340 0.014 0.000 0.222 811 L C 0.179 177.008 176.870 -0.069 0.000 1.123 811 L CA 0.206 54.987 54.840 -0.098 0.000 0.856 811 L CB -0.048 41.915 42.059 -0.161 0.000 0.985 811 L HN 0.280 nan 8.230 nan 0.000 0.456 812 Q N 0.314 120.078 119.800 -0.060 0.000 2.453 812 Q HA -0.162 4.187 4.340 0.014 0.000 0.330 812 Q C -0.384 175.661 176.000 0.076 0.000 1.417 812 Q CA -0.126 55.710 55.803 0.056 0.000 0.902 812 Q CB -1.739 27.046 28.738 0.079 0.000 1.154 812 Q HN 0.206 nan 8.270 nan 0.000 0.395 813 V N 1.719 121.615 119.914 -0.030 0.000 2.599 813 V HA 0.050 4.179 4.120 0.014 0.000 0.300 813 V C 1.162 177.486 176.094 0.383 0.000 1.034 813 V CA 0.803 63.140 62.300 0.061 0.000 1.115 813 V CB 1.245 32.955 31.823 -0.188 0.000 0.934 813 V HN 0.545 nan 8.190 nan 0.000 0.485 814 S N 3.843 119.722 115.700 0.297 0.000 2.617 814 S HA 0.194 4.673 4.470 0.014 0.000 0.269 814 S C 0.836 175.666 174.600 0.383 0.000 1.292 814 S CA -0.397 58.007 58.200 0.339 0.000 1.010 814 S CB 1.354 64.670 63.200 0.193 0.000 0.944 814 S HN 0.745 nan 8.310 nan 0.000 0.536 815 Q N 0.282 120.308 119.800 0.376 0.000 2.124 815 Q HA -0.192 4.156 4.340 0.014 0.000 0.202 815 Q C 1.428 177.462 176.000 0.056 0.000 0.977 815 Q CA 1.879 57.735 55.803 0.088 0.000 0.850 815 Q CB -0.197 28.645 28.738 0.174 0.000 0.901 815 Q HN 0.871 nan 8.270 nan 0.000 0.429 816 E N 0.544 120.807 120.200 0.106 0.000 2.077 816 E HA -0.177 4.182 4.350 0.014 0.000 0.193 816 E C 1.762 178.412 176.600 0.083 0.000 0.989 816 E CA 1.425 57.876 56.400 0.085 0.000 0.800 816 E CB 0.012 29.763 29.700 0.084 0.000 0.746 816 E HN 0.414 nan 8.360 nan 0.000 0.452 817 E N -0.233 120.029 120.200 0.103 0.000 2.072 817 E HA -0.163 4.196 4.350 0.014 0.000 0.191 817 E C 1.797 178.458 176.600 0.102 0.000 0.985 817 E CA 0.836 57.290 56.400 0.090 0.000 0.801 817 E CB -0.218 29.530 29.700 0.081 0.000 0.750 817 E HN 0.227 nan 8.360 nan 0.000 0.452 818 F N 1.526 121.452 119.950 -0.039 0.000 2.126 818 F HA -0.201 4.334 4.527 0.014 0.000 0.299 818 F C 1.801 177.586 175.800 -0.025 0.000 1.096 818 F CA 1.359 59.324 58.000 -0.059 0.000 1.255 818 F CB -0.126 38.582 39.000 -0.487 0.000 0.997 818 F HN -0.082 nan 8.300 nan 0.000 0.479 819 L N -0.864 120.233 121.223 -0.210 0.000 2.093 819 L HA -0.245 4.104 4.340 0.014 0.000 0.208 819 L C 2.572 179.372 176.870 -0.117 0.000 1.085 819 L CA 1.133 55.829 54.840 -0.240 0.000 0.755 819 L CB -0.943 41.094 42.059 -0.036 0.000 0.904 819 L HN 0.281 nan 8.230 nan 0.000 0.435 820 C N -0.629 118.661 119.300 -0.015 0.000 2.466 820 C HA -0.114 4.354 4.460 0.014 0.000 0.278 820 C C 2.846 177.820 174.990 -0.028 0.000 1.288 820 C CA 0.481 59.534 59.018 0.059 0.000 1.722 820 C CB -0.584 27.224 27.740 0.114 0.000 2.017 820 C HN 0.481 nan 8.230 nan 0.000 0.488 821 M N 0.757 120.318 119.600 -0.065 0.000 2.159 821 M HA -0.189 4.299 4.480 0.014 0.000 0.263 821 M C 2.293 178.431 176.300 -0.270 0.000 1.063 821 M CA 1.658 56.884 55.300 -0.124 0.000 1.110 821 M CB -0.473 32.145 32.600 0.030 0.000 1.374 821 M HN 0.365 nan 8.290 nan 0.000 0.411 822 K N 0.328 120.564 120.400 -0.273 0.000 2.057 822 K HA -0.133 4.195 4.320 0.014 0.000 0.207 822 K C 1.621 178.110 176.600 -0.185 0.000 1.049 822 K CA 1.353 57.438 56.287 -0.337 0.000 0.931 822 K CB -0.027 32.161 32.500 -0.520 0.000 0.714 822 K HN 0.130 nan 8.250 nan 0.000 0.440 823 V N 1.538 121.377 119.914 -0.124 0.000 2.343 823 V HA -0.242 3.886 4.120 0.014 0.000 0.247 823 V C 2.247 178.246 176.094 -0.158 0.000 1.051 823 V CA 1.596 63.796 62.300 -0.166 0.000 1.036 823 V CB -0.398 31.062 31.823 -0.605 0.000 0.654 823 V HN 0.325 nan 8.190 nan 0.000 0.451 824 L N -0.913 120.241 121.223 -0.115 0.000 2.131 824 L HA -0.172 4.176 4.340 0.014 0.000 0.210 824 L C 2.429 179.285 176.870 -0.023 0.000 1.092 824 L CA 0.989 55.822 54.840 -0.013 0.000 0.759 824 L CB -0.524 41.581 42.059 0.076 0.000 0.903 824 L HN 0.321 nan 8.230 nan 0.000 0.435 825 L N -0.145 120.990 121.223 -0.147 0.000 2.046 825 L HA -0.201 4.148 4.340 0.014 0.000 0.208 825 L C 2.300 179.155 176.870 -0.025 0.000 1.077 825 L CA 1.518 56.251 54.840 -0.178 0.000 0.747 825 L CB -0.528 41.279 42.059 -0.421 0.000 0.896 825 L HN 0.154 nan 8.230 nan 0.000 0.432 826 L N -0.867 120.367 121.223 0.018 0.000 2.131 826 L HA -0.128 4.220 4.340 0.014 0.000 0.210 826 L C 1.523 178.516 176.870 0.206 0.000 1.092 826 L CA 1.744 56.656 54.840 0.120 0.000 0.759 826 L CB -0.321 41.806 42.059 0.113 0.000 0.903 826 L HN 0.251 nan 8.230 nan 0.000 0.435 827 L N -0.346 120.989 121.223 0.186 0.000 2.848 827 L HA 0.224 4.572 4.340 0.014 0.000 0.240 827 L C 0.980 178.056 176.870 0.344 0.000 1.232 827 L CA -0.129 54.911 54.840 0.334 0.000 1.031 827 L CB -0.488 41.642 42.059 0.118 0.000 1.338 827 L HN 0.159 nan 8.230 nan 0.000 0.509 828 N N -0.140 118.712 118.700 0.254 0.000 2.280 828 N HA 0.061 4.810 4.740 0.014 0.000 0.192 828 N C -0.278 175.408 175.510 0.293 0.000 1.109 828 N CA 0.344 53.530 53.050 0.226 0.000 0.855 828 N CB 0.638 39.201 38.487 0.127 0.000 0.974 828 N HN 0.071 nan 8.380 nan 0.000 0.482 829 T N 0.456 115.191 114.554 0.301 0.000 2.933 829 T HA 0.552 4.911 4.350 0.014 0.000 0.305 829 T C -0.444 174.421 174.700 0.275 0.000 1.092 829 T CA -0.674 61.569 62.100 0.238 0.000 1.008 829 T CB 1.835 70.819 68.868 0.194 0.000 1.102 829 T HN 0.105 nan 8.240 nan 0.000 0.469 830 I N -0.460 120.201 120.570 0.152 0.000 3.042 830 I HA 0.800 4.979 4.170 0.014 0.000 0.310 830 I C -3.117 173.113 176.117 0.188 0.000 1.117 830 I CA -3.467 57.880 61.300 0.079 0.000 1.003 830 I CB 2.204 40.069 38.000 -0.225 0.000 1.228 830 I HN 0.291 nan 8.210 nan 0.000 0.443 831 P HA 0.213 nan 4.420 nan 0.000 0.270 831 P C 0.722 178.035 177.300 0.022 0.000 1.223 831 P CA -0.295 62.884 63.100 0.131 0.000 0.785 831 P CB 0.737 32.472 31.700 0.057 0.000 0.923 832 L N 1.011 122.239 121.223 0.009 0.000 2.079 832 L HA -0.180 4.168 4.340 0.014 0.000 0.210 832 L C 2.046 178.902 176.870 -0.023 0.000 1.081 832 L CA 1.592 56.423 54.840 -0.015 0.000 0.752 832 L CB -0.680 41.369 42.059 -0.017 0.000 0.896 832 L HN 0.541 nan 8.230 nan 0.000 0.433 833 E N 0.713 120.898 120.200 -0.025 0.000 2.489 833 E HA 0.114 4.473 4.350 0.014 0.000 0.193 833 E C 0.879 177.447 176.600 -0.054 0.000 1.057 833 E CA 0.748 57.126 56.400 -0.036 0.000 0.866 833 E CB -0.062 29.616 29.700 -0.037 0.000 0.916 833 E HN 0.346 nan 8.360 nan 0.000 0.500 834 G N 0.749 109.510 108.800 -0.065 0.000 2.760 834 G HA2 -0.226 3.742 3.960 0.014 0.000 0.246 834 G HA3 -0.226 3.742 3.960 0.014 0.000 0.246 834 G C -0.634 174.181 174.900 -0.142 0.000 1.359 834 G CA -0.207 44.830 45.100 -0.106 0.000 0.861 834 G HN 0.212 nan 8.290 nan 0.000 0.541 835 L N 0.027 121.131 121.223 -0.199 0.000 2.375 835 L HA 0.503 4.851 4.340 0.014 0.000 0.268 835 L C 2.128 178.904 176.870 -0.156 0.000 1.058 835 L CA -0.897 53.817 54.840 -0.210 0.000 0.803 835 L CB 1.251 43.130 42.059 -0.299 0.000 1.212 835 L HN 0.772 nan 8.230 nan 0.000 0.451 836 R N 0.037 120.429 120.500 -0.179 0.000 2.073 836 R HA -0.061 4.288 4.340 0.014 0.000 0.234 836 R C 0.663 176.898 176.300 -0.109 0.000 1.134 836 R CA 1.145 57.127 56.100 -0.196 0.000 0.952 836 R CB -0.162 29.895 30.300 -0.405 0.000 0.850 836 R HN 0.474 nan 8.270 nan 0.000 0.433 837 S N 1.076 116.735 115.700 -0.068 0.000 3.266 837 S HA 0.052 4.531 4.470 0.014 0.000 0.209 837 S C 0.618 175.242 174.600 0.040 0.000 1.409 837 S CA -0.340 57.861 58.200 0.001 0.000 1.179 837 S CB 0.901 64.118 63.200 0.028 0.000 1.218 837 S HN 0.170 nan 8.310 nan 0.000 0.514 838 Q N 1.843 121.653 119.800 0.017 0.000 2.046 838 Q HA -0.088 4.260 4.340 0.014 0.000 0.200 838 Q C 1.907 177.994 176.000 0.144 0.000 0.975 838 Q CA 2.050 57.894 55.803 0.068 0.000 0.836 838 Q CB -0.772 27.974 28.738 0.013 0.000 0.896 838 Q HN 0.483 nan 8.270 nan 0.000 0.428 839 T N 0.570 115.172 114.554 0.081 0.000 2.720 839 T HA -0.200 4.158 4.350 0.014 0.000 0.268 839 T C 1.653 176.399 174.700 0.078 0.000 1.037 839 T CA 1.684 63.826 62.100 0.070 0.000 1.144 839 T CB -0.219 68.671 68.868 0.038 0.000 0.864 839 T HN 0.356 nan 8.240 nan 0.000 0.444 840 Q N 0.272 120.121 119.800 0.081 0.000 2.084 840 Q HA 0.037 4.385 4.340 0.014 0.000 0.202 840 Q C 1.906 177.969 176.000 0.105 0.000 0.978 840 Q CA 1.228 57.074 55.803 0.072 0.000 0.844 840 Q CB -0.588 28.184 28.738 0.056 0.000 0.898 840 Q HN 0.613 nan 8.270 nan 0.000 0.426 841 F N 1.677 121.630 119.950 0.004 0.000 2.095 841 F HA -0.215 4.320 4.527 0.014 0.000 0.298 841 F C 1.858 177.682 175.800 0.040 0.000 1.104 841 F CA 1.392 59.405 58.000 0.021 0.000 1.232 841 F CB 0.095 39.099 39.000 0.007 0.000 0.987 841 F HN -0.005 nan 8.300 nan 0.000 0.475 842 E N 0.612 120.846 120.200 0.056 0.000 2.051 842 E HA -0.229 4.130 4.350 0.014 0.000 0.192 842 E C 2.094 178.640 176.600 -0.090 0.000 0.991 842 E CA 1.709 58.077 56.400 -0.053 0.000 0.799 842 E CB -0.599 29.141 29.700 0.068 0.000 0.748 842 E HN 0.641 nan 8.360 nan 0.000 0.449 843 E N 0.668 120.848 120.200 -0.033 0.000 2.085 843 E HA -0.176 4.182 4.350 0.014 0.000 0.194 843 E C 2.112 178.689 176.600 -0.037 0.000 0.994 843 E CA 1.076 57.460 56.400 -0.026 0.000 0.801 843 E CB -0.176 29.521 29.700 -0.006 0.000 0.743 843 E HN 0.172 nan 8.360 nan 0.000 0.453 844 M N 0.555 120.132 119.600 -0.037 0.000 2.086 844 M HA -0.195 4.293 4.480 0.014 0.000 0.261 844 M C 2.280 178.619 176.300 0.064 0.000 1.067 844 M CA 1.518 56.838 55.300 0.034 0.000 1.116 844 M CB 0.065 32.706 32.600 0.068 0.000 1.348 844 M HN -0.079 nan 8.290 nan 0.000 0.407 845 R N -0.447 119.970 120.500 -0.139 0.000 2.096 845 R HA -0.140 4.209 4.340 0.014 0.000 0.240 845 R C 2.203 178.518 176.300 0.026 0.000 1.139 845 R CA 2.126 58.157 56.100 -0.114 0.000 0.952 845 R CB -0.477 29.617 30.300 -0.343 0.000 0.854 845 R HN 0.427 nan 8.270 nan 0.000 0.436 846 S N 0.171 115.863 115.700 -0.014 0.000 2.370 846 S HA -0.126 4.352 4.470 0.014 0.000 0.226 846 S C 2.005 176.610 174.600 0.008 0.000 1.033 846 S CA 1.496 59.705 58.200 0.016 0.000 1.011 846 S CB -0.123 63.072 63.200 -0.008 0.000 0.852 846 S HN 0.290 nan 8.310 nan 0.000 0.457 847 S N 0.338 116.016 115.700 -0.038 0.000 2.368 847 S HA -0.067 4.412 4.470 0.014 0.000 0.225 847 S C 1.564 176.047 174.600 -0.195 0.000 1.030 847 S CA 1.194 59.306 58.200 -0.146 0.000 0.999 847 S CB -0.382 62.670 63.200 -0.247 0.000 0.844 847 S HN 0.577 nan 8.310 nan 0.000 0.459 848 Y N 1.015 121.320 120.300 0.008 0.000 2.457 848 Y HA 0.196 4.755 4.550 0.015 0.000 0.292 848 Y C 1.934 177.872 175.900 0.063 0.000 1.125 848 Y CA 0.071 58.186 58.100 0.026 0.000 1.254 848 Y CB -0.365 38.104 38.460 0.016 0.000 1.012 848 Y HN 0.210 nan 8.280 nan 0.000 0.555 849 I N -0.357 120.342 120.570 0.215 0.000 2.202 849 I HA -0.295 3.883 4.170 0.014 0.000 0.242 849 I C 2.321 178.538 176.117 0.167 0.000 1.091 849 I CA 1.294 62.742 61.300 0.246 0.000 1.368 849 I CB -0.310 37.864 38.000 0.291 0.000 1.058 849 I HN 0.100 nan 8.210 nan 0.000 0.410 850 R N 0.310 120.852 120.500 0.070 0.000 2.105 850 R HA -0.222 4.126 4.340 0.014 0.000 0.239 850 R C 2.177 178.486 176.300 0.015 0.000 1.135 850 R CA 1.434 57.540 56.100 0.010 0.000 0.967 850 R CB -0.257 30.026 30.300 -0.028 0.000 0.861 850 R HN 0.269 nan 8.270 nan 0.000 0.442 851 E N 0.812 121.021 120.200 0.015 0.000 2.107 851 E HA -0.133 4.226 4.350 0.014 0.000 0.191 851 E C 1.709 178.356 176.600 0.078 0.000 0.982 851 E CA 0.522 56.935 56.400 0.022 0.000 0.809 851 E CB -0.105 29.590 29.700 -0.009 0.000 0.756 851 E HN 0.088 nan 8.360 nan 0.000 0.459 852 L N 0.404 121.701 121.223 0.124 0.000 2.083 852 L HA -0.083 4.266 4.340 0.014 0.000 0.209 852 L C 1.924 178.884 176.870 0.150 0.000 1.083 852 L CA 1.615 56.536 54.840 0.135 0.000 0.752 852 L CB -0.411 41.735 42.059 0.145 0.000 0.899 852 L HN 0.237 nan 8.230 nan 0.000 0.433 853 I N -0.732 119.926 120.570 0.146 0.000 2.252 853 I HA -0.296 3.883 4.170 0.014 0.000 0.245 853 I C 2.408 178.555 176.117 0.051 0.000 1.102 853 I CA 1.206 62.558 61.300 0.086 0.000 1.385 853 I CB -0.365 37.614 38.000 -0.036 0.000 1.064 853 I HN 0.258 nan 8.210 nan 0.000 0.414 854 K N 0.969 121.392 120.400 0.038 0.000 2.057 854 K HA -0.167 4.161 4.320 0.014 0.000 0.207 854 K C 2.301 178.928 176.600 0.044 0.000 1.049 854 K CA 1.563 57.868 56.287 0.029 0.000 0.931 854 K CB -0.305 32.206 32.500 0.018 0.000 0.714 854 K HN 0.306 nan 8.250 nan 0.000 0.440 855 A N 1.577 124.434 122.820 0.060 0.000 1.883 855 A HA -0.182 4.146 4.320 0.014 0.000 0.217 855 A C 2.143 179.768 177.584 0.068 0.000 1.186 855 A CA 1.456 53.533 52.037 0.067 0.000 0.624 855 A CB -0.649 18.397 19.000 0.076 0.000 0.822 855 A HN 0.196 nan 8.150 nan 0.000 0.444 856 I N -0.342 120.274 120.570 0.076 0.000 2.226 856 I HA -0.197 3.981 4.170 0.014 0.000 0.245 856 I C 2.626 178.777 176.117 0.058 0.000 1.100 856 I CA 1.105 62.450 61.300 0.075 0.000 1.374 856 I CB -0.526 37.537 38.000 0.106 0.000 1.057 856 I HN 0.405 nan 8.210 nan 0.000 0.413 857 G N 0.766 109.595 108.800 0.048 0.000 2.470 857 G HA2 -0.169 3.800 3.960 0.014 0.000 0.220 857 G HA3 -0.169 3.800 3.960 0.014 0.000 0.220 857 G C 1.685 176.604 174.900 0.032 0.000 1.121 857 G CA 0.297 45.417 45.100 0.034 0.000 0.766 857 G HN 0.286 nan 8.290 nan 0.000 0.553 858 L N -0.853 120.393 121.223 0.038 0.000 2.079 858 L HA 0.037 4.386 4.340 0.014 0.000 0.210 858 L C 1.904 178.796 176.870 0.036 0.000 1.081 858 L CA 0.994 55.857 54.840 0.037 0.000 0.752 858 L CB -0.164 41.922 42.059 0.045 0.000 0.896 858 L HN 0.164 nan 8.230 nan 0.000 0.433 862 G N 0.573 109.379 108.800 0.011 0.000 3.322 862 G HA2 0.193 4.161 3.960 0.014 0.000 0.686 862 G HA3 0.193 4.161 3.960 0.014 0.000 0.686 862 G C 0.704 175.610 174.900 0.010 0.000 1.015 862 G CA 0.179 45.284 45.100 0.009 0.000 0.826 862 G HN 2.066 nan 8.290 nan 0.000 0.538 863 V N 1.282 121.199 119.914 0.005 0.000 2.343 863 V HA -0.138 3.991 4.120 0.014 0.000 0.247 863 V C 2.632 178.732 176.094 0.009 0.000 1.051 863 V CA 2.448 64.749 62.300 0.003 0.000 1.036 863 V CB -1.092 30.729 31.823 -0.003 0.000 0.654 863 V HN 1.105 nan 8.190 nan 0.000 0.451 864 V N 0.479 120.398 119.914 0.008 0.000 2.270 864 V HA -0.200 3.928 4.120 0.014 0.000 0.245 864 V C 2.920 179.025 176.094 0.019 0.000 1.043 864 V CA 2.427 64.732 62.300 0.009 0.000 1.014 864 V CB -0.809 31.015 31.823 0.002 0.000 0.645 864 V HN 0.655 nan 8.190 nan 0.000 0.447 865 S N 0.652 116.363 115.700 0.018 0.000 2.356 865 S HA -0.199 4.279 4.470 0.014 0.000 0.223 865 S C 2.304 176.930 174.600 0.044 0.000 1.032 865 S CA 2.137 60.352 58.200 0.025 0.000 1.005 865 S CB -0.417 62.795 63.200 0.020 0.000 0.867 865 S HN 0.807 nan 8.310 nan 0.000 0.449 866 S N 0.175 115.901 115.700 0.044 0.000 2.402 866 S HA -0.041 4.437 4.470 0.014 0.000 0.229 866 S C 2.056 176.714 174.600 0.096 0.000 1.021 866 S CA 1.488 59.725 58.200 0.062 0.000 0.974 866 S CB -0.875 62.350 63.200 0.041 0.000 0.800 866 S HN 0.487 nan 8.310 nan 0.000 0.484 867 S N 1.347 117.093 115.700 0.076 0.000 2.368 867 S HA -0.098 4.380 4.470 0.014 0.000 0.224 867 S C 2.148 176.853 174.600 0.174 0.000 1.029 867 S CA 1.145 59.410 58.200 0.108 0.000 0.988 867 S CB -0.510 62.724 63.200 0.056 0.000 0.838 867 S HN 0.691 nan 8.310 nan 0.000 0.462 868 Q N 0.157 120.022 119.800 0.109 0.000 2.124 868 Q HA -0.080 4.268 4.340 0.014 0.000 0.202 868 Q C 2.374 178.459 176.000 0.142 0.000 0.977 868 Q CA 1.418 57.280 55.803 0.097 0.000 0.850 868 Q CB -0.160 28.598 28.738 0.032 0.000 0.901 868 Q HN 0.467 nan 8.270 nan 0.000 0.429 869 R N -0.182 120.392 120.500 0.123 0.000 2.115 869 R HA -0.129 4.219 4.340 0.014 0.000 0.226 869 R C 1.935 178.304 176.300 0.115 0.000 1.100 869 R CA 0.861 57.019 56.100 0.096 0.000 0.980 869 R CB -0.181 30.163 30.300 0.072 0.000 0.875 869 R HN 0.211 nan 8.270 nan 0.000 0.445 870 F N 0.115 120.088 119.950 0.038 0.000 2.134 870 F HA -0.241 4.295 4.527 0.015 0.000 0.299 870 F C 1.880 177.708 175.800 0.048 0.000 1.097 870 F CA 1.686 59.696 58.000 0.016 0.000 1.264 870 F CB -0.523 38.495 39.000 0.030 0.000 1.001 870 F HN 0.075 nan 8.300 nan 0.000 0.479 871 Y N 1.121 121.491 120.300 0.116 0.000 2.128 871 Y HA -0.304 4.255 4.550 0.014 0.000 0.284 871 Y C 2.537 178.379 175.900 -0.097 0.000 1.154 871 Y CA 2.311 60.432 58.100 0.034 0.000 1.149 871 Y CB -0.636 37.824 38.460 0.001 0.000 0.976 871 Y HN 0.191 nan 8.280 nan 0.000 0.505 872 Q N -0.095 119.758 119.800 0.087 0.000 2.061 872 Q HA -0.206 4.143 4.340 0.014 0.000 0.204 872 Q C 2.300 178.200 176.000 -0.168 0.000 0.984 872 Q CA 2.141 57.935 55.803 -0.015 0.000 0.846 872 Q CB -0.271 28.478 28.738 0.018 0.000 0.902 872 Q HN 0.525 nan 8.270 nan 0.000 0.421 873 L N 0.143 121.232 121.223 -0.222 0.000 2.109 873 L HA -0.121 4.227 4.340 0.014 0.000 0.207 873 L C 2.641 179.265 176.870 -0.411 0.000 1.086 873 L CA 1.458 56.127 54.840 -0.286 0.000 0.760 873 L CB -0.688 41.211 42.059 -0.266 0.000 0.910 873 L HN 0.407 nan 8.230 nan 0.000 0.437 874 T N -3.194 110.994 114.554 -0.609 0.000 2.985 874 T HA -0.142 4.216 4.350 0.014 0.000 0.266 874 T C 1.837 176.330 174.700 -0.346 0.000 1.076 874 T CA 0.740 62.358 62.100 -0.804 0.000 1.135 874 T CB -0.047 68.020 68.868 -1.334 0.000 0.890 874 T HN -0.020 nan 8.240 nan 0.000 0.480 875 K N 1.170 121.410 120.400 -0.267 0.000 2.155 875 K HA 0.229 4.557 4.320 0.014 0.000 0.203 875 K C 2.099 178.627 176.600 -0.121 0.000 1.052 875 K CA 0.648 56.818 56.287 -0.194 0.000 0.948 875 K CB -0.833 31.389 32.500 -0.463 0.000 0.728 875 K HN 0.444 nan 8.250 nan 0.000 0.448 876 L N 0.206 121.341 121.223 -0.147 0.000 2.012 876 L HA -0.176 4.172 4.340 0.014 0.000 0.210 876 L C 1.921 178.743 176.870 -0.079 0.000 1.073 876 L CA 1.401 56.188 54.840 -0.088 0.000 0.748 876 L CB -0.200 41.803 42.059 -0.094 0.000 0.891 876 L HN 0.216 nan 8.230 nan 0.000 0.431 877 L N -0.472 120.667 121.223 -0.139 0.000 2.046 877 L HA -0.248 4.101 4.340 0.014 0.000 0.208 877 L C 2.276 179.070 176.870 -0.128 0.000 1.077 877 L CA 1.340 56.080 54.840 -0.166 0.000 0.747 877 L CB -0.838 41.116 42.059 -0.175 0.000 0.896 877 L HN 0.298 nan 8.230 nan 0.000 0.432 878 D N 0.172 120.575 120.400 0.005 0.000 2.116 878 D HA -0.188 4.460 4.640 0.014 0.000 0.193 878 D C 1.896 178.234 176.300 0.063 0.000 0.998 878 D CA 1.204 55.266 54.000 0.103 0.000 0.836 878 D CB -0.381 40.512 40.800 0.153 0.000 0.951 878 D HN 0.235 nan 8.370 nan 0.000 0.449 879 N N 0.076 118.784 118.700 0.015 0.000 2.453 879 N HA -0.056 4.693 4.740 0.014 0.000 0.183 879 N C 1.845 177.354 175.510 -0.001 0.000 1.041 879 N CA 0.160 53.221 53.050 0.019 0.000 0.900 879 N CB -0.205 38.287 38.487 0.008 0.000 0.961 879 N HN 0.280 nan 8.380 nan 0.000 0.443 880 L N 0.105 121.287 121.223 -0.069 0.000 2.201 880 L HA -0.134 4.215 4.340 0.014 0.000 0.212 880 L C 2.085 178.900 176.870 -0.092 0.000 1.105 880 L CA 0.822 55.605 54.840 -0.095 0.000 0.775 880 L CB -0.391 41.571 42.059 -0.162 0.000 0.913 880 L HN 0.269 nan 8.230 nan 0.000 0.440 881 H N 0.266 119.329 119.070 -0.012 0.000 2.319 881 H HA -0.193 4.371 4.556 0.014 0.000 0.297 881 H C 1.798 177.115 175.328 -0.018 0.000 1.097 881 H CA 1.740 57.779 56.048 -0.014 0.000 1.285 881 H CB -0.193 29.569 29.762 -0.000 0.000 1.368 881 H HN 0.439 nan 8.280 nan 0.000 0.495 882 D N 0.392 120.863 120.400 0.117 0.000 2.117 882 D HA -0.115 4.533 4.640 0.014 0.000 0.198 882 D C 2.404 178.719 176.300 0.024 0.000 0.982 882 D CA 0.509 54.546 54.000 0.061 0.000 0.828 882 D CB -0.239 40.591 40.800 0.051 0.000 0.967 882 D HN 0.173 nan 8.370 nan 0.000 0.464 883 L N 1.233 122.460 121.223 0.007 0.000 2.017 883 L HA -0.133 4.215 4.340 0.014 0.000 0.208 883 L C 2.233 179.072 176.870 -0.051 0.000 1.073 883 L CA 1.382 56.212 54.840 -0.016 0.000 0.745 883 L CB -0.501 41.551 42.059 -0.012 0.000 0.894 883 L HN -0.172 nan 8.230 nan 0.000 0.432 884 V N -0.142 119.717 119.914 -0.091 0.000 2.626 884 V HA -0.253 3.876 4.120 0.014 0.000 0.252 884 V C 2.618 178.544 176.094 -0.280 0.000 1.067 884 V CA 1.757 63.917 62.300 -0.233 0.000 1.081 884 V CB -0.807 30.841 31.823 -0.291 0.000 0.686 884 V HN 0.530 nan 8.190 nan 0.000 0.468 885 K N -0.107 120.244 120.400 -0.081 0.000 2.063 885 K HA -0.240 4.088 4.320 0.014 0.000 0.208 885 K C 2.272 178.910 176.600 0.063 0.000 1.048 885 K CA 1.540 57.848 56.287 0.035 0.000 0.928 885 K CB -0.046 32.491 32.500 0.062 0.000 0.713 885 K HN 0.364 nan 8.250 nan 0.000 0.442 886 Q N 0.451 120.271 119.800 0.034 0.000 2.172 886 Q HA -0.077 4.272 4.340 0.014 0.000 0.200 886 Q C 2.195 178.254 176.000 0.098 0.000 0.964 886 Q CA 1.020 56.859 55.803 0.061 0.000 0.855 886 Q CB -0.087 28.665 28.738 0.024 0.000 0.918 886 Q HN 0.406 nan 8.270 nan 0.000 0.444 887 L N -0.779 120.471 121.223 0.045 0.000 2.072 887 L HA -0.149 4.199 4.340 0.014 0.000 0.205 887 L C 2.278 179.264 176.870 0.193 0.000 1.079 887 L CA 1.066 55.960 54.840 0.090 0.000 0.752 887 L CB -0.562 41.480 42.059 -0.029 0.000 0.906 887 L HN 0.332 nan 8.230 nan 0.000 0.436 888 H N -0.662 118.484 119.070 0.126 0.000 2.319 888 H HA -0.226 4.338 4.556 0.013 0.000 0.299 888 H C 2.152 177.568 175.328 0.147 0.000 1.092 888 H CA 1.264 57.394 56.048 0.136 0.000 1.302 888 H CB 0.153 29.978 29.762 0.104 0.000 1.373 888 H HN 0.124 nan 8.280 nan 0.000 0.497 889 L N 0.300 121.688 121.223 0.274 0.000 2.017 889 L HA -0.212 4.137 4.340 0.014 0.000 0.208 889 L C 2.165 179.183 176.870 0.247 0.000 1.073 889 L CA 1.604 56.572 54.840 0.214 0.000 0.745 889 L CB -0.955 41.209 42.059 0.175 0.000 0.894 889 L HN 0.274 nan 8.230 nan 0.000 0.432 890 Y N -0.980 119.409 120.300 0.150 0.000 2.165 890 Y HA -0.368 4.188 4.550 0.011 0.000 0.286 890 Y C 2.869 178.900 175.900 0.218 0.000 1.155 890 Y CA 1.988 60.188 58.100 0.167 0.000 1.164 890 Y CB -0.429 38.125 38.460 0.156 0.000 0.978 890 Y HN 0.486 nan 8.280 nan 0.000 0.513 891 C N -0.093 119.328 119.300 0.202 0.000 2.436 891 C HA -0.181 4.288 4.460 0.014 0.000 0.277 891 C C 2.647 177.738 174.990 0.169 0.000 1.241 891 C CA 1.319 60.460 59.018 0.206 0.000 1.721 891 C CB -1.575 26.367 27.740 0.336 0.000 2.043 891 C HN 0.724 nan 8.230 nan 0.000 0.472 892 L N 2.111 123.420 121.223 0.144 0.000 2.046 892 L HA -0.077 4.271 4.340 0.014 0.000 0.208 892 L C 2.251 179.184 176.870 0.104 0.000 1.077 892 L CA 2.076 56.979 54.840 0.104 0.000 0.747 892 L CB -1.195 40.912 42.059 0.080 0.000 0.896 892 L HN 0.397 nan 8.230 nan 0.000 0.432 893 N N -0.873 117.875 118.700 0.080 0.000 2.069 893 N HA -0.171 4.577 4.740 0.014 0.000 0.191 893 N C 1.686 177.204 175.510 0.013 0.000 1.031 893 N CA 2.081 55.163 53.050 0.053 0.000 0.852 893 N CB -0.585 37.949 38.487 0.080 0.000 1.018 893 N HN 0.424 nan 8.380 nan 0.000 0.423 894 T N 0.699 115.235 114.554 -0.030 0.000 2.821 894 T HA -0.084 4.275 4.350 0.014 0.000 0.267 894 T C 1.661 176.398 174.700 0.061 0.000 1.046 894 T CA 0.512 62.621 62.100 0.015 0.000 1.139 894 T CB -0.377 68.477 68.868 -0.024 0.000 0.871 894 T HN 0.181 nan 8.240 nan 0.000 0.454 895 F N 1.684 121.468 119.950 -0.277 0.000 2.134 895 F HA 0.006 4.542 4.527 0.015 0.000 0.299 895 F C 1.938 177.507 175.800 -0.385 0.000 1.097 895 F CA 0.826 58.366 58.000 -0.766 0.000 1.264 895 F CB -0.427 38.156 39.000 -0.695 0.000 1.001 895 F HN 0.074 nan 8.300 nan 0.000 0.479 896 I N -0.103 120.368 120.570 -0.164 0.000 2.286 896 I HA -0.292 3.886 4.170 0.014 0.000 0.248 896 I C 1.552 177.567 176.117 -0.169 0.000 1.115 896 I CA 1.462 62.661 61.300 -0.169 0.000 1.392 896 I CB -0.455 37.526 38.000 -0.033 0.000 1.065 896 I HN 0.240 nan 8.210 nan 0.000 0.418 897 Q N -0.100 119.637 119.800 -0.105 0.000 2.246 897 Q HA 0.024 4.372 4.340 0.014 0.000 0.202 897 Q C 1.968 177.938 176.000 -0.051 0.000 0.883 897 Q CA 0.439 56.206 55.803 -0.061 0.000 0.952 897 Q CB 0.263 28.994 28.738 -0.012 0.000 1.078 897 Q HN 0.501 nan 8.270 nan 0.000 0.493 898 S N 0.345 115.986 115.700 -0.098 0.000 2.387 898 S HA -0.298 4.181 4.470 0.014 0.000 0.230 898 S C 2.242 176.846 174.600 0.006 0.000 1.035 898 S CA 1.303 59.514 58.200 0.018 0.000 1.014 898 S CB -0.402 62.788 63.200 -0.017 0.000 0.836 898 S HN 0.526 nan 8.310 nan 0.000 0.466 899 R N 1.459 121.927 120.500 -0.053 0.000 2.073 899 R HA 0.348 4.696 4.340 0.014 0.000 0.234 899 R C 2.763 179.051 176.300 -0.019 0.000 1.134 899 R CA 1.922 58.000 56.100 -0.037 0.000 0.952 899 R CB -1.795 28.471 30.300 -0.057 0.000 0.850 899 R HN 0.813 nan 8.270 nan 0.000 0.433 900 A N 0.678 123.486 122.820 -0.021 0.000 1.969 900 A HA 0.129 4.457 4.320 0.014 0.000 0.218 900 A C 2.345 179.929 177.584 0.000 0.000 1.169 900 A CA 1.345 53.377 52.037 -0.010 0.000 0.635 900 A CB -0.166 18.829 19.000 -0.009 0.000 0.810 900 A HN 0.447 nan 8.150 nan 0.000 0.445 901 L N -0.826 120.402 121.223 0.008 0.000 2.492 901 L HA 0.034 4.383 4.340 0.014 0.000 0.223 901 L C 0.617 177.491 176.870 0.006 0.000 1.132 901 L CA 0.474 55.322 54.840 0.013 0.000 0.850 901 L CB -0.214 41.863 42.059 0.029 0.000 0.966 901 L HN 0.305 nan 8.230 nan 0.000 0.454 902 S N -0.200 115.505 115.700 0.008 0.000 3.749 902 S HA -0.112 4.367 4.470 0.014 0.000 0.348 902 S C -0.047 174.555 174.600 0.002 0.000 1.045 902 S CA 0.094 58.295 58.200 0.003 0.000 1.051 902 S CB -1.600 61.595 63.200 -0.009 0.000 0.898 902 S HN 0.160 nan 8.310 nan 0.000 0.472 903 V N 1.415 121.349 119.914 0.033 0.000 2.384 903 V HA 0.311 4.440 4.120 0.014 0.000 0.287 903 V C 0.495 176.628 176.094 0.065 0.000 1.020 903 V CA -0.602 61.704 62.300 0.010 0.000 0.850 903 V CB 1.756 33.589 31.823 0.015 0.000 0.987 903 V HN 0.411 nan 8.190 nan 0.000 0.436 904 E N 3.963 124.153 120.200 -0.017 0.000 2.259 904 E HA 0.413 4.772 4.350 0.014 0.000 0.281 904 E C -1.389 175.196 176.600 -0.025 0.000 1.027 904 E CA -0.204 56.223 56.400 0.044 0.000 0.838 904 E CB 1.172 30.880 29.700 0.013 0.000 1.066 904 E HN 0.498 nan 8.360 nan 0.000 0.401 905 F N 4.029 124.025 119.950 0.077 0.000 2.347 905 F HA 0.298 4.833 4.527 0.013 0.000 0.366 905 F C -2.017 173.849 175.800 0.111 0.000 1.107 905 F CA -2.441 55.644 58.000 0.141 0.000 1.058 905 F CB 1.112 40.284 39.000 0.287 0.000 1.236 905 F HN 0.252 nan 8.300 nan 0.000 0.456 906 P HA -0.010 nan 4.420 nan 0.000 0.269 906 P C 0.693 178.071 177.300 0.130 0.000 1.211 906 P CA 0.092 63.268 63.100 0.127 0.000 0.781 906 P CB 0.864 32.615 31.700 0.085 0.000 0.877 907 E N 0.695 120.944 120.200 0.081 0.000 2.072 907 E HA -0.122 4.237 4.350 0.014 0.000 0.191 907 E C 1.789 178.396 176.600 0.012 0.000 0.985 907 E CA 1.621 58.056 56.400 0.059 0.000 0.801 907 E CB -0.389 29.336 29.700 0.041 0.000 0.750 907 E HN 0.514 nan 8.360 nan 0.000 0.452 908 M N 0.185 119.779 119.600 -0.011 0.000 2.123 908 M HA -0.117 4.372 4.480 0.014 0.000 0.263 908 M C 2.452 178.651 176.300 -0.168 0.000 1.069 908 M CA 1.414 56.675 55.300 -0.065 0.000 1.133 908 M CB -0.523 32.052 32.600 -0.042 0.000 1.356 908 M HN 0.103 nan 8.290 nan 0.000 0.415 909 M N -0.906 118.583 119.600 -0.185 0.000 2.296 909 M HA 0.053 4.541 4.480 0.014 0.000 0.265 909 M C 1.856 177.950 176.300 -0.343 0.000 1.064 909 M CA 1.608 56.658 55.300 -0.415 0.000 1.109 909 M CB -1.026 31.415 32.600 -0.265 0.000 1.396 909 M HN -0.100 nan 8.290 nan 0.000 0.430 910 S N 0.646 116.279 115.700 -0.111 0.000 2.382 910 S HA -0.169 4.310 4.470 0.014 0.000 0.228 910 S C 1.948 176.393 174.600 -0.258 0.000 1.027 910 S CA 1.749 59.873 58.200 -0.127 0.000 0.991 910 S CB -0.384 62.927 63.200 0.185 0.000 0.823 910 S HN 0.694 nan 8.310 nan 0.000 0.469 911 E N 1.386 121.482 120.200 -0.173 0.000 2.106 911 E HA -0.081 4.278 4.350 0.014 0.000 0.192 911 E C 1.815 178.287 176.600 -0.213 0.000 0.984 911 E CA 1.042 57.350 56.400 -0.152 0.000 0.806 911 E CB -0.381 29.259 29.700 -0.101 0.000 0.750 911 E HN 0.269 nan 8.360 nan 0.000 0.458 912 V N 0.733 120.463 119.914 -0.306 0.000 2.307 912 V HA -0.232 3.896 4.120 0.014 0.000 0.245 912 V C 2.431 178.351 176.094 -0.290 0.000 1.045 912 V CA 1.852 63.965 62.300 -0.312 0.000 1.024 912 V CB -0.466 31.036 31.823 -0.534 0.000 0.651 912 V HN 0.302 nan 8.190 nan 0.000 0.449 913 I N 0.497 120.813 120.570 -0.422 0.000 2.127 913 I HA -0.260 3.918 4.170 0.014 0.000 0.241 913 I C 2.681 178.540 176.117 -0.429 0.000 1.075 913 I CA 1.700 62.730 61.300 -0.449 0.000 1.334 913 I CB -0.609 36.916 38.000 -0.790 0.000 1.040 913 I HN 0.290 nan 8.210 nan 0.000 0.405 914 A N 0.542 123.084 122.820 -0.464 0.000 1.873 914 A HA -0.113 4.216 4.320 0.014 0.000 0.215 914 A C 2.504 180.017 177.584 -0.118 0.000 1.186 914 A CA 1.824 53.726 52.037 -0.225 0.000 0.616 914 A CB -0.856 18.084 19.000 -0.100 0.000 0.823 914 A HN 0.435 nan 8.150 nan 0.000 0.442 915 A N -1.810 120.940 122.820 -0.115 0.000 1.929 915 A HA -0.076 4.253 4.320 0.014 0.000 0.216 915 A C 2.141 179.704 177.584 -0.036 0.000 1.176 915 A CA 1.647 53.647 52.037 -0.060 0.000 0.628 915 A CB -0.197 18.771 19.000 -0.054 0.000 0.816 915 A HN 0.491 nan 8.150 nan 0.000 0.444 916 Q N -1.216 118.555 119.800 -0.049 0.000 2.477 916 Q HA 0.292 4.640 4.340 0.014 0.000 0.252 916 Q C 2.122 178.082 176.000 -0.067 0.000 0.869 916 Q CA 0.171 55.971 55.803 -0.004 0.000 0.969 916 Q CB -0.175 28.608 28.738 0.074 0.000 1.144 916 Q HN 0.581 nan 8.270 nan 0.000 0.577 917 L N 1.467 122.620 121.223 -0.117 0.000 2.046 917 L HA -0.138 4.210 4.340 0.014 0.000 0.208 917 L C -0.553 176.261 176.870 -0.093 0.000 1.077 917 L CA 1.488 56.230 54.840 -0.162 0.000 0.747 917 L CB -1.796 40.179 42.059 -0.140 0.000 0.896 917 L HN 0.116 nan 8.230 nan 0.000 0.432 918 P HA -0.220 nan 4.420 nan 0.000 0.215 918 P C 1.322 178.605 177.300 -0.029 0.000 1.157 918 P CA 1.606 64.690 63.100 -0.026 0.000 0.874 918 P CB -0.072 31.619 31.700 -0.015 0.000 0.790 919 K N -0.681 119.698 120.400 -0.035 0.000 2.228 919 K HA 0.015 4.344 4.320 0.014 0.000 0.202 919 K C 2.019 178.579 176.600 -0.066 0.000 1.051 919 K CA 0.995 57.261 56.287 -0.034 0.000 0.960 919 K CB -0.864 31.627 32.500 -0.015 0.000 0.743 919 K HN 0.093 nan 8.250 nan 0.000 0.458 920 I N 1.752 122.258 120.570 -0.106 0.000 2.179 920 I HA -0.257 3.921 4.170 0.014 0.000 0.242 920 I C 2.352 178.429 176.117 -0.066 0.000 1.088 920 I CA 1.238 62.447 61.300 -0.151 0.000 1.357 920 I CB -0.242 37.620 38.000 -0.230 0.000 1.051 920 I HN 0.120 nan 8.210 nan 0.000 0.409 921 L N 0.463 121.665 121.223 -0.034 0.000 2.083 921 L HA -0.167 4.182 4.340 0.014 0.000 0.209 921 L C 2.646 179.520 176.870 0.007 0.000 1.083 921 L CA 1.136 55.987 54.840 0.019 0.000 0.752 921 L CB -0.639 41.443 42.059 0.038 0.000 0.899 921 L HN 0.236 nan 8.230 nan 0.000 0.433 922 A N -0.270 122.545 122.820 -0.009 0.000 2.216 922 A HA 0.133 4.462 4.320 0.014 0.000 0.214 922 A C 1.697 179.270 177.584 -0.018 0.000 1.160 922 A CA 0.912 52.944 52.037 -0.009 0.000 0.725 922 A CB -0.647 18.347 19.000 -0.010 0.000 0.784 922 A HN 0.566 nan 8.150 nan 0.000 0.472 923 G N -1.712 107.069 108.800 -0.031 0.000 2.149 923 G HA2 -0.193 3.775 3.960 0.014 0.000 0.235 923 G HA3 -0.193 3.775 3.960 0.014 0.000 0.235 923 G C 0.283 175.152 174.900 -0.052 0.000 1.018 923 G CA 0.341 45.415 45.100 -0.043 0.000 0.728 923 G HN 0.265 nan 8.290 nan 0.000 0.508 924 M N 0.373 119.938 119.600 -0.058 0.000 2.723 924 M HA 0.368 4.857 4.480 0.014 0.000 0.270 924 M C 0.822 177.082 176.300 -0.066 0.000 1.282 924 M CA 0.041 55.313 55.300 -0.047 0.000 0.995 924 M CB -0.681 31.902 32.600 -0.028 0.000 1.430 924 M HN 0.769 nan 8.290 nan 0.000 0.477 925 V N -2.011 117.837 119.914 -0.110 0.000 3.160 925 V HA 0.641 4.769 4.120 0.014 0.000 0.310 925 V C -0.702 175.324 176.094 -0.113 0.000 1.181 925 V CA -1.246 60.967 62.300 -0.146 0.000 1.047 925 V CB 2.926 34.517 31.823 -0.388 0.000 1.068 925 V HN 0.285 nan 8.190 nan 0.000 0.441 926 K N 2.475 122.824 120.400 -0.086 0.000 2.414 926 K HA 0.576 4.904 4.320 0.014 0.000 0.251 926 K C -2.795 173.744 176.600 -0.101 0.000 1.037 926 K CA -1.915 54.323 56.287 -0.080 0.000 0.980 926 K CB 1.483 33.955 32.500 -0.047 0.000 1.280 926 K HN 0.597 nan 8.250 nan 0.000 0.451 927 P HA 0.047 nan 4.420 nan 0.000 0.271 927 P C -0.772 176.407 177.300 -0.202 0.000 1.220 927 P CA -0.074 62.825 63.100 -0.334 0.000 0.768 927 P CB 0.617 31.865 31.700 -0.753 0.000 0.848 928 L N 3.934 125.128 121.223 -0.047 0.000 2.312 928 L HA 0.437 4.786 4.340 0.014 0.000 0.281 928 L C 0.226 177.078 176.870 -0.029 0.000 1.070 928 L CA -0.488 54.329 54.840 -0.038 0.000 0.805 928 L CB 0.354 42.404 42.059 -0.016 0.000 1.174 928 L HN 0.198 nan 8.230 nan 0.000 0.434 929 L N 2.174 123.324 121.223 -0.122 0.000 2.386 929 L HA 0.350 4.698 4.340 0.014 0.000 0.271 929 L C 0.066 176.791 176.870 -0.243 0.000 0.993 929 L CA -0.449 54.343 54.840 -0.080 0.000 0.819 929 L CB 2.246 44.308 42.059 0.005 0.000 1.294 929 L HN 0.475 nan 8.230 nan 0.000 0.414 930 F N -0.015 119.823 119.950 -0.186 0.000 2.416 930 F HA 0.053 4.588 4.527 0.014 0.000 0.296 930 F C 0.929 176.383 175.800 -0.576 0.000 1.099 930 F CA 0.464 58.215 58.000 -0.416 0.000 1.427 930 F CB 0.193 38.799 39.000 -0.656 0.000 1.079 930 F HN 0.382 nan 8.300 nan 0.000 0.536 931 H N -0.630 118.528 119.070 0.147 0.000 2.609 931 H HA 0.455 5.020 4.556 0.014 0.000 0.344 931 H C 0.711 176.088 175.328 0.081 0.000 1.040 931 H CA -0.228 55.884 56.048 0.107 0.000 1.216 931 H CB 1.254 31.044 29.762 0.048 0.000 1.529 931 H HN -0.012 nan 8.280 nan 0.000 0.519 932 K N 2.356 122.865 120.400 0.182 0.000 2.074 932 K HA 0.517 4.845 4.320 0.014 0.000 0.214 932 K C 0.921 177.590 176.600 0.116 0.000 1.029 932 K CA 1.698 58.053 56.287 0.113 0.000 0.966 932 K CB -0.302 32.249 32.500 0.085 0.000 0.945 932 K HN 0.910 nan 8.250 nan 0.000 0.453 933 K N 0.000 120.464 120.400 0.106 0.000 2.780 933 K HA 0.000 4.328 4.320 0.014 0.000 0.191 933 K CA 0.000 nan 56.287 nan 0.000 0.838 933 K CB 0.000 nan 32.500 nan 0.000 1.064 933 K HN 0.000 nan 8.250 nan 0.000 0.543