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 1sr7_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 LIKAIGLRQK GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH DATA SEQUENCE K 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 0.000 176.004 176.000 0.007 0.000 1.003 682 Q CA 0.000 55.807 55.803 0.008 0.000 1.022 682 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 683 L N -0.244 120.984 121.223 0.008 0.000 2.395 683 L HA 0.546 4.891 4.340 0.009 0.000 0.218 683 L C 1.424 178.299 176.870 0.009 0.000 1.130 683 L CA 1.245 56.089 54.840 0.008 0.000 0.826 683 L CB -0.667 41.397 42.059 0.009 0.000 0.941 683 L HN 0.733 nan 8.230 nan 0.000 0.451 684 I N 1.203 121.780 120.570 0.011 0.000 2.396 684 I HA 0.334 4.510 4.170 0.009 0.000 0.289 684 I C -2.067 174.056 176.117 0.011 0.000 1.056 684 I CA -1.874 59.434 61.300 0.014 0.000 1.365 684 I CB 1.649 39.659 38.000 0.018 0.000 1.407 684 I HN 0.137 nan 8.210 nan 0.000 0.509 685 P HA 0.128 nan 4.420 nan 0.000 0.268 685 P C -2.043 175.259 177.300 0.003 0.000 1.205 685 P CA -0.950 62.151 63.100 0.002 0.000 0.771 685 P CB 0.007 31.706 31.700 -0.002 0.000 0.858 686 P HA -0.135 nan 4.420 nan 0.000 0.218 686 P C 1.334 178.637 177.300 0.005 0.000 1.149 686 P CA 0.809 63.910 63.100 0.002 0.000 0.817 686 P CB -0.019 31.678 31.700 -0.004 0.000 0.785 687 L N -0.373 120.846 121.223 -0.007 0.000 2.093 687 L HA -0.059 4.287 4.340 0.009 0.000 0.208 687 L C 2.322 179.216 176.870 0.040 0.000 1.085 687 L CA 1.555 56.394 54.840 -0.001 0.000 0.755 687 L CB -1.229 40.793 42.059 -0.062 0.000 0.904 687 L HN -0.175 nan 8.230 nan 0.000 0.435 688 I N -0.608 119.983 120.570 0.035 0.000 2.353 688 I HA -0.268 3.907 4.170 0.009 0.000 0.248 688 I C 2.018 178.164 176.117 0.048 0.000 1.119 688 I CA 1.371 62.701 61.300 0.050 0.000 1.417 688 I CB -0.423 37.599 38.000 0.037 0.000 1.078 688 I HN 0.380 nan 8.210 nan 0.000 0.421 689 N N 0.805 119.527 118.700 0.037 0.000 2.244 689 N HA -0.153 4.593 4.740 0.009 0.000 0.183 689 N C 2.007 177.546 175.510 0.048 0.000 1.016 689 N CA 0.584 53.656 53.050 0.038 0.000 0.866 689 N CB 0.070 38.574 38.487 0.028 0.000 0.980 689 N HN 0.280 nan 8.380 nan 0.000 0.430 690 L N 1.104 122.356 121.223 0.048 0.000 2.017 690 L HA -0.159 4.186 4.340 0.009 0.000 0.208 690 L C 1.909 178.828 176.870 0.080 0.000 1.073 690 L CA 1.207 56.080 54.840 0.055 0.000 0.745 690 L CB -0.178 41.907 42.059 0.043 0.000 0.894 690 L HN 0.203 nan 8.230 nan 0.000 0.432 691 L N -0.931 120.351 121.223 0.099 0.000 2.046 691 L HA -0.271 4.075 4.340 0.009 0.000 0.208 691 L C 2.673 179.621 176.870 0.130 0.000 1.077 691 L CA 1.562 56.486 54.840 0.140 0.000 0.747 691 L CB -0.470 41.676 42.059 0.145 0.000 0.896 691 L HN 0.379 nan 8.230 nan 0.000 0.432 692 M N -0.344 119.308 119.600 0.088 0.000 2.117 692 M HA -0.194 4.291 4.480 0.009 0.000 0.262 692 M C 2.616 178.969 176.300 0.088 0.000 1.065 692 M CA 2.166 57.511 55.300 0.076 0.000 1.114 692 M CB -0.404 32.230 32.600 0.056 0.000 1.361 692 M HN 0.395 nan 8.290 nan 0.000 0.408 693 S N 0.986 116.736 115.700 0.083 0.000 2.423 693 S HA -0.113 4.363 4.470 0.009 0.000 0.231 693 S C 1.581 176.244 174.600 0.105 0.000 1.014 693 S CA 1.093 59.342 58.200 0.082 0.000 0.965 693 S CB -0.952 62.287 63.200 0.065 0.000 0.785 693 S HN 0.701 nan 8.310 nan 0.000 0.495 694 I N -1.400 119.254 120.570 0.139 0.000 3.793 694 I HA 0.388 4.563 4.170 0.009 0.000 0.315 694 I C 0.454 176.744 176.117 0.288 0.000 1.275 694 I CA -0.397 61.019 61.300 0.194 0.000 1.214 694 I CB -0.351 37.744 38.000 0.159 0.000 1.018 694 I HN -0.000 nan 8.210 nan 0.000 0.439 695 E N 3.741 124.069 120.200 0.214 0.000 2.502 695 E HA 0.143 4.499 4.350 0.009 0.000 0.261 695 E C -2.036 174.634 176.600 0.117 0.000 0.974 695 E CA -1.332 55.151 56.400 0.138 0.000 0.936 695 E CB 0.225 29.977 29.700 0.087 0.000 0.926 695 E HN 0.232 nan 8.360 nan 0.000 0.459 696 P HA 0.030 nan 4.420 nan 0.000 0.268 696 P C -0.491 176.860 177.300 0.085 0.000 1.208 696 P CA -0.169 62.981 63.100 0.085 0.000 0.777 696 P CB 0.529 32.259 31.700 0.049 0.000 0.875 697 D N 0.272 120.728 120.400 0.093 0.000 2.414 697 D HA 0.064 4.709 4.640 0.009 0.000 0.251 697 D C -0.318 176.036 176.300 0.090 0.000 1.252 697 D CA -0.393 53.664 54.000 0.095 0.000 0.999 697 D CB 0.599 41.460 40.800 0.102 0.000 1.093 697 D HN -0.069 nan 8.370 nan 0.000 0.515 698 V N 1.469 121.437 119.914 0.091 0.000 2.673 698 V HA 0.066 4.192 4.120 0.009 0.000 0.303 698 V C 0.488 176.616 176.094 0.057 0.000 1.046 698 V CA 0.417 62.744 62.300 0.045 0.000 1.126 698 V CB 0.243 32.082 31.823 0.026 0.000 0.934 698 V HN 0.273 nan 8.190 nan 0.000 0.487 699 I N 5.140 125.708 120.570 -0.002 0.000 2.406 699 I HA 0.394 4.570 4.170 0.009 0.000 0.290 699 I C -0.676 175.403 176.117 -0.062 0.000 0.999 699 I CA -0.537 60.796 61.300 0.056 0.000 1.124 699 I CB 1.422 39.465 38.000 0.072 0.000 1.289 699 I HN 0.465 nan 8.210 nan 0.000 0.441 700 Y N 3.440 123.770 120.300 0.049 0.000 2.301 700 Y HA 0.327 4.882 4.550 0.009 0.000 0.325 700 Y C 1.237 177.160 175.900 0.039 0.000 1.203 700 Y CA -0.108 58.012 58.100 0.035 0.000 1.255 700 Y CB 1.570 40.047 38.460 0.028 0.000 1.232 700 Y HN 0.673 nan 8.280 nan 0.000 0.501 701 A N 1.986 124.895 122.820 0.149 0.000 2.016 701 A HA 0.239 4.564 4.320 0.009 0.000 0.217 701 A C 1.843 179.504 177.584 0.129 0.000 1.162 701 A CA 0.968 53.073 52.037 0.113 0.000 0.662 701 A CB -1.031 18.011 19.000 0.070 0.000 0.812 701 A HN 1.447 nan 8.150 nan 0.000 0.450 702 G N -1.305 107.590 108.800 0.158 0.000 2.147 702 G HA2 -0.287 3.678 3.960 0.009 0.000 0.244 702 G HA3 -0.287 3.678 3.960 0.009 0.000 0.244 702 G C 0.111 175.064 174.900 0.089 0.000 1.005 702 G CA 0.378 45.539 45.100 0.102 0.000 0.713 702 G HN 0.944 nan 8.290 nan 0.000 0.515 703 H N 0.780 119.865 119.070 0.025 0.000 2.848 703 H HA 0.278 4.839 4.556 0.009 0.000 0.341 703 H C -0.578 174.749 175.328 -0.001 0.000 1.060 703 H CA 0.347 56.395 56.048 0.000 0.000 1.444 703 H CB 0.888 30.643 29.762 -0.011 0.000 1.446 703 H HN 0.149 nan 8.280 nan 0.000 0.583 704 D N 4.333 124.388 120.400 -0.576 0.000 2.374 704 D HA 0.062 4.708 4.640 0.009 0.000 0.240 704 D C -0.367 175.700 176.300 -0.388 0.000 1.229 704 D CA -0.007 53.770 54.000 -0.371 0.000 0.895 704 D CB -0.253 40.387 40.800 -0.266 0.000 1.046 704 D HN 0.571 nan 8.370 nan 0.000 0.498 709 D N 0.850 121.250 120.400 0.000 0.000 2.458 709 D HA 0.417 5.063 4.640 0.009 0.000 0.243 709 D C -0.296 175.970 176.300 -0.057 0.000 1.146 709 D CA 0.968 54.955 54.000 -0.023 0.000 0.877 709 D CB 0.489 41.254 40.800 -0.060 0.000 1.176 709 D HN 0.221 nan 8.370 nan 0.000 0.461 710 T N 1.225 115.739 114.554 -0.066 0.000 2.971 710 T HA 0.156 4.512 4.350 0.009 0.000 0.304 710 T C 1.257 175.878 174.700 -0.131 0.000 1.038 710 T CA -0.582 61.467 62.100 -0.085 0.000 1.007 710 T CB 1.629 70.476 68.868 -0.036 0.000 1.055 710 T HN 0.116 nan 8.240 nan 0.000 0.451 711 S N 2.066 117.650 115.700 -0.193 0.000 2.380 711 S HA -0.193 4.283 4.470 0.009 0.000 0.229 711 S C 2.403 176.993 174.600 -0.016 0.000 1.050 711 S CA 2.210 60.277 58.200 -0.221 0.000 1.100 711 S CB -0.362 62.741 63.200 -0.161 0.000 0.984 711 S HN 0.832 nan 8.310 nan 0.000 0.434 712 S N 1.368 117.079 115.700 0.018 0.000 2.370 712 S HA -0.156 4.320 4.470 0.009 0.000 0.226 712 S C 2.090 176.711 174.600 0.035 0.000 1.033 712 S CA 1.991 60.221 58.200 0.049 0.000 1.011 712 S CB -0.555 62.669 63.200 0.040 0.000 0.852 712 S HN 0.676 nan 8.310 nan 0.000 0.457 713 S N 1.472 117.185 115.700 0.022 0.000 2.387 713 S HA 0.082 4.558 4.470 0.009 0.000 0.226 713 S C 1.968 176.608 174.600 0.067 0.000 1.026 713 S CA 0.950 59.172 58.200 0.036 0.000 0.972 713 S CB -0.888 62.333 63.200 0.035 0.000 0.814 713 S HN 0.546 nan 8.310 nan 0.000 0.477 714 L N 0.835 122.086 121.223 0.047 0.000 2.012 714 L HA -0.096 4.250 4.340 0.009 0.000 0.210 714 L C 2.671 179.564 176.870 0.039 0.000 1.073 714 L CA 1.459 56.311 54.840 0.020 0.000 0.748 714 L CB -0.680 41.349 42.059 -0.049 0.000 0.891 714 L HN 0.330 nan 8.230 nan 0.000 0.431 715 L N -1.193 120.085 121.223 0.091 0.000 2.093 715 L HA -0.187 4.159 4.340 0.009 0.000 0.208 715 L C 2.581 179.415 176.870 -0.061 0.000 1.085 715 L CA 1.354 56.220 54.840 0.044 0.000 0.755 715 L CB -0.785 41.332 42.059 0.098 0.000 0.904 715 L HN 0.232 nan 8.230 nan 0.000 0.435 716 T N -1.169 113.359 114.554 -0.042 0.000 2.821 716 T HA -0.136 4.219 4.350 0.009 0.000 0.267 716 T C 2.174 176.845 174.700 -0.048 0.000 1.046 716 T CA 1.503 63.557 62.100 -0.076 0.000 1.139 716 T CB -0.000 68.849 68.868 -0.031 0.000 0.871 716 T HN 0.231 nan 8.240 nan 0.000 0.454 717 S N 1.094 116.797 115.700 0.006 0.000 2.383 717 S HA 0.064 4.539 4.470 0.009 0.000 0.227 717 S C 1.956 176.528 174.600 -0.047 0.000 1.026 717 S CA 0.727 58.948 58.200 0.035 0.000 0.981 717 S CB -0.340 62.961 63.200 0.168 0.000 0.818 717 S HN 0.368 nan 8.310 nan 0.000 0.472 718 L N 1.485 122.634 121.223 -0.123 0.000 2.093 718 L HA -0.104 4.242 4.340 0.009 0.000 0.208 718 L C 2.076 178.895 176.870 -0.085 0.000 1.085 718 L CA 0.860 55.590 54.840 -0.182 0.000 0.755 718 L CB -0.501 41.380 42.059 -0.296 0.000 0.904 718 L HN 0.237 nan 8.230 nan 0.000 0.435 719 N N -0.546 118.090 118.700 -0.108 0.000 2.331 719 N HA -0.173 4.572 4.740 0.009 0.000 0.180 719 N C 1.808 177.301 175.510 -0.028 0.000 1.019 719 N CA 0.688 53.683 53.050 -0.093 0.000 0.881 719 N CB -0.099 38.215 38.487 -0.289 0.000 0.972 719 N HN 0.271 nan 8.380 nan 0.000 0.435 720 Q N 1.093 120.880 119.800 -0.023 0.000 2.050 720 Q HA -0.063 4.283 4.340 0.009 0.000 0.202 720 Q C 1.949 177.970 176.000 0.035 0.000 0.980 720 Q CA 1.141 56.951 55.803 0.012 0.000 0.840 720 Q CB -0.637 28.112 28.738 0.018 0.000 0.898 720 Q HN 0.285 nan 8.270 nan 0.000 0.424 721 L N 0.126 121.370 121.223 0.035 0.000 2.012 721 L HA -0.007 4.338 4.340 0.009 0.000 0.210 721 L C 2.126 179.045 176.870 0.082 0.000 1.073 721 L CA 2.567 57.443 54.840 0.060 0.000 0.748 721 L CB -1.272 40.818 42.059 0.051 0.000 0.891 721 L HN 0.351 nan 8.230 nan 0.000 0.431 722 G N -1.273 107.580 108.800 0.089 0.000 2.469 722 G HA2 -0.369 3.596 3.960 0.009 0.000 0.220 722 G HA3 -0.369 3.596 3.960 0.009 0.000 0.220 722 G C 1.491 176.446 174.900 0.092 0.000 1.136 722 G CA 1.001 46.184 45.100 0.139 0.000 0.759 722 G HN 0.496 nan 8.290 nan 0.000 0.562 723 E N 0.576 120.809 120.200 0.055 0.000 2.072 723 E HA -0.043 4.313 4.350 0.009 0.000 0.191 723 E C 2.642 179.270 176.600 0.046 0.000 0.985 723 E CA 0.918 57.336 56.400 0.030 0.000 0.801 723 E CB -0.199 29.519 29.700 0.030 0.000 0.750 723 E HN 0.432 nan 8.360 nan 0.000 0.452 724 R N -0.183 120.354 120.500 0.062 0.000 2.092 724 R HA -0.079 4.267 4.340 0.009 0.000 0.231 724 R C 2.540 178.888 176.300 0.080 0.000 1.119 724 R CA 1.559 57.702 56.100 0.071 0.000 0.970 724 R CB -0.193 30.156 30.300 0.081 0.000 0.864 724 R HN 0.334 nan 8.270 nan 0.000 0.440 725 Q N 0.256 120.111 119.800 0.092 0.000 2.172 725 Q HA -0.118 4.227 4.340 0.009 0.000 0.200 725 Q C 2.020 178.083 176.000 0.105 0.000 0.964 725 Q CA 0.793 56.657 55.803 0.102 0.000 0.855 725 Q CB -0.034 28.780 28.738 0.126 0.000 0.918 725 Q HN 0.176 nan 8.270 nan 0.000 0.444 726 L N 0.734 122.014 121.223 0.094 0.000 2.027 726 L HA -0.145 4.201 4.340 0.009 0.000 0.206 726 L C 2.063 178.979 176.870 0.076 0.000 1.074 726 L CA 1.313 56.200 54.840 0.079 0.000 0.745 726 L CB -0.715 41.340 42.059 -0.007 0.000 0.898 726 L HN 0.212 nan 8.230 nan 0.000 0.433 727 L N -0.925 120.337 121.223 0.064 0.000 2.021 727 L HA -0.259 4.087 4.340 0.009 0.000 0.215 727 L C 2.654 179.582 176.870 0.097 0.000 1.074 727 L CA 2.333 57.216 54.840 0.072 0.000 0.760 727 L CB -1.135 40.962 42.059 0.063 0.000 0.889 727 L HN 0.445 nan 8.230 nan 0.000 0.433 728 S N -1.669 114.091 115.700 0.100 0.000 2.383 728 S HA -0.133 4.342 4.470 0.009 0.000 0.227 728 S C 1.932 176.622 174.600 0.149 0.000 1.026 728 S CA 1.312 59.580 58.200 0.113 0.000 0.981 728 S CB -0.355 62.897 63.200 0.087 0.000 0.818 728 S HN 0.334 nan 8.310 nan 0.000 0.472 729 V N 1.250 121.247 119.914 0.137 0.000 2.358 729 V HA -0.096 4.030 4.120 0.009 0.000 0.246 729 V C 2.387 178.655 176.094 0.289 0.000 1.047 729 V CA 1.643 64.062 62.300 0.199 0.000 1.035 729 V CB -0.503 31.415 31.823 0.159 0.000 0.658 729 V HN 0.403 nan 8.190 nan 0.000 0.452 730 V N -0.401 119.630 119.914 0.194 0.000 2.379 730 V HA -0.218 3.908 4.120 0.009 0.000 0.245 730 V C 2.406 178.599 176.094 0.166 0.000 1.044 730 V CA 1.772 64.175 62.300 0.171 0.000 1.036 730 V CB -0.639 31.259 31.823 0.126 0.000 0.664 730 V HN 0.530 nan 8.190 nan 0.000 0.453 731 K N -1.023 119.475 120.400 0.164 0.000 2.026 731 K HA -0.263 4.063 4.320 0.009 0.000 0.208 731 K C 1.970 178.676 176.600 0.178 0.000 1.048 731 K CA 2.078 58.452 56.287 0.146 0.000 0.929 731 K CB -0.387 32.193 32.500 0.133 0.000 0.713 731 K HN 0.619 nan 8.250 nan 0.000 0.439 732 W N 2.445 123.752 121.300 0.011 0.000 2.318 732 W HA -0.303 4.363 4.660 0.009 0.000 0.313 732 W C 2.394 178.885 176.519 -0.046 0.000 1.221 732 W CA 2.534 59.870 57.345 -0.014 0.000 1.266 732 W CB -0.546 28.897 29.460 -0.028 0.000 1.150 732 W HN 0.144 nan 8.180 nan 0.000 0.496 733 S N 0.315 115.969 115.700 -0.077 0.000 2.383 733 S HA -0.272 4.204 4.470 0.009 0.000 0.229 733 S C 1.760 176.258 174.600 -0.171 0.000 1.030 733 S CA 1.680 59.606 58.200 -0.457 0.000 1.002 733 S CB -0.711 62.281 63.200 -0.347 0.000 0.829 733 S HN 0.479 nan 8.310 nan 0.000 0.467 734 K N 0.739 121.132 120.400 -0.012 0.000 2.283 734 K HA 0.128 4.454 4.320 0.009 0.000 0.202 734 K C 1.700 178.291 176.600 -0.015 0.000 1.048 734 K CA 1.180 57.491 56.287 0.040 0.000 0.948 734 K CB -0.119 32.416 32.500 0.059 0.000 0.742 734 K HN 0.388 nan 8.250 nan 0.000 0.458 735 S N 0.510 116.157 115.700 -0.088 0.000 2.524 735 S HA 0.075 4.551 4.470 0.009 0.000 0.215 735 S C 0.097 174.601 174.600 -0.159 0.000 0.986 735 S CA -0.461 57.687 58.200 -0.085 0.000 0.911 735 S CB 0.200 63.374 63.200 -0.043 0.000 0.805 735 S HN 0.132 nan 8.310 nan 0.000 0.501 736 L N 4.384 125.404 121.223 -0.338 0.000 2.500 736 L HA 0.300 4.645 4.340 0.009 0.000 0.272 736 L C -2.797 174.016 176.870 -0.095 0.000 1.149 736 L CA -1.915 52.697 54.840 -0.380 0.000 0.897 736 L CB -0.252 41.285 42.059 -0.871 0.000 1.178 736 L HN -0.144 nan 8.230 nan 0.000 0.473 737 P HA 0.167 nan 4.420 nan 0.000 0.260 737 P C 0.707 178.103 177.300 0.161 0.000 1.172 737 P CA 1.124 64.279 63.100 0.091 0.000 0.760 737 P CB 0.543 32.291 31.700 0.079 0.000 0.773 738 G N 2.636 111.503 108.800 0.112 0.000 2.317 738 G HA2 -0.377 3.589 3.960 0.009 0.000 0.227 738 G HA3 -0.377 3.589 3.960 0.009 0.000 0.227 738 G C 0.875 175.858 174.900 0.139 0.000 1.042 738 G CA 0.162 45.338 45.100 0.126 0.000 0.623 738 G HN 0.481 nan 8.290 nan 0.000 0.509 739 F N 3.005 122.936 119.950 -0.030 0.000 2.206 739 F HA 0.096 4.628 4.527 0.009 0.000 0.298 739 F C 2.817 178.601 175.800 -0.027 0.000 1.090 739 F CA 1.952 59.926 58.000 -0.044 0.000 1.323 739 F CB -0.175 38.741 39.000 -0.140 0.000 1.028 739 F HN 0.356 nan 8.300 nan 0.000 0.492 740 R N -0.047 120.483 120.500 0.050 0.000 2.241 740 R HA -0.115 4.231 4.340 0.009 0.000 0.224 740 R C 1.126 177.370 176.300 -0.092 0.000 1.101 740 R CA 1.909 57.986 56.100 -0.038 0.000 0.995 740 R CB -1.192 29.115 30.300 0.011 0.000 0.870 740 R HN 0.356 nan 8.270 nan 0.000 0.463 741 N N 0.413 119.070 118.700 -0.072 0.000 2.422 741 N HA 0.125 4.871 4.740 0.009 0.000 0.181 741 N C -0.092 175.369 175.510 -0.082 0.000 1.080 741 N CA -0.181 52.832 53.050 -0.062 0.000 0.893 741 N CB 0.178 38.652 38.487 -0.023 0.000 0.973 741 N HN 0.064 nan 8.380 nan 0.000 0.456 742 L N 0.938 122.076 121.223 -0.141 0.000 2.473 742 L HA 0.036 4.382 4.340 0.009 0.000 0.268 742 L C 1.129 177.932 176.870 -0.112 0.000 1.215 742 L CA -0.372 54.393 54.840 -0.126 0.000 0.823 742 L CB 0.172 42.085 42.059 -0.243 0.000 1.099 742 L HN 0.352 nan 8.230 nan 0.000 0.483 743 H N 2.057 121.044 119.070 -0.138 0.000 2.972 743 H HA -0.029 4.533 4.556 0.009 0.000 0.343 743 H C 0.968 176.203 175.328 -0.157 0.000 1.054 743 H CA 0.137 56.112 56.048 -0.121 0.000 1.412 743 H CB 0.950 30.654 29.762 -0.097 0.000 1.385 743 H HN 0.438 nan 8.280 nan 0.000 0.600 744 I N 3.488 123.985 120.570 -0.123 0.000 2.335 744 I HA -0.258 3.918 4.170 0.009 0.000 0.251 744 I C 1.618 177.779 176.117 0.073 0.000 1.129 744 I CA 1.049 62.319 61.300 -0.050 0.000 1.402 744 I CB -0.613 37.333 38.000 -0.090 0.000 1.069 744 I HN 0.580 nan 8.210 nan 0.000 0.424 745 D N 0.866 121.452 120.400 0.309 0.000 2.144 745 D HA -0.150 4.496 4.640 0.009 0.000 0.200 745 D C 1.759 178.028 176.300 -0.052 0.000 0.978 745 D CA 1.034 55.076 54.000 0.069 0.000 0.833 745 D CB -0.163 40.602 40.800 -0.059 0.000 0.961 745 D HN 0.298 nan 8.370 nan 0.000 0.470 746 D N 0.591 120.952 120.400 -0.066 0.000 2.117 746 D HA -0.100 4.546 4.640 0.009 0.000 0.198 746 D C 2.122 178.322 176.300 -0.166 0.000 0.982 746 D CA 0.666 54.572 54.000 -0.156 0.000 0.828 746 D CB -0.228 40.481 40.800 -0.151 0.000 0.967 746 D HN 0.322 nan 8.370 nan 0.000 0.464 747 Q N 0.180 119.844 119.800 -0.228 0.000 2.061 747 Q HA -0.119 4.227 4.340 0.009 0.000 0.204 747 Q C 2.444 178.485 176.000 0.068 0.000 0.984 747 Q CA 0.959 56.593 55.803 -0.282 0.000 0.846 747 Q CB -0.091 28.443 28.738 -0.340 0.000 0.902 747 Q HN 0.343 nan 8.270 nan 0.000 0.421 748 I N 0.181 120.757 120.570 0.010 0.000 2.315 748 I HA -0.237 3.939 4.170 0.009 0.000 0.248 748 I C 2.177 178.277 176.117 -0.029 0.000 1.117 748 I CA 1.035 62.352 61.300 0.028 0.000 1.404 748 I CB -0.278 37.721 38.000 -0.001 0.000 1.071 748 I HN 0.221 nan 8.210 nan 0.000 0.419 749 T N 1.300 115.769 114.554 -0.142 0.000 2.708 749 T HA -0.131 4.225 4.350 0.009 0.000 0.266 749 T C 1.935 176.391 174.700 -0.406 0.000 1.037 749 T CA 1.321 63.197 62.100 -0.373 0.000 1.146 749 T CB -0.277 68.300 68.868 -0.486 0.000 0.865 749 T HN 0.236 nan 8.240 nan 0.000 0.435 750 L N 0.375 121.522 121.223 -0.126 0.000 2.093 750 L HA -0.035 4.311 4.340 0.009 0.000 0.208 750 L C 2.461 179.453 176.870 0.204 0.000 1.085 750 L CA 0.671 55.557 54.840 0.077 0.000 0.755 750 L CB -0.485 41.770 42.059 0.328 0.000 0.904 750 L HN 0.235 nan 8.230 nan 0.000 0.435 751 I N -0.099 120.615 120.570 0.239 0.000 2.179 751 I HA -0.280 3.895 4.170 0.009 0.000 0.242 751 I C 2.513 178.818 176.117 0.314 0.000 1.088 751 I CA 1.610 63.064 61.300 0.258 0.000 1.357 751 I CB -0.972 37.166 38.000 0.230 0.000 1.051 751 I HN 0.425 nan 8.210 nan 0.000 0.409 752 Q N -0.651 119.281 119.800 0.221 0.000 2.224 752 Q HA -0.200 4.146 4.340 0.009 0.000 0.203 752 Q C 2.134 178.453 176.000 0.532 0.000 0.970 752 Q CA 1.234 57.230 55.803 0.322 0.000 0.865 752 Q CB -0.077 28.741 28.738 0.132 0.000 0.922 752 Q HN 0.463 nan 8.270 nan 0.000 0.445 753 Y N 0.087 120.515 120.300 0.214 0.000 2.243 753 Y HA -0.079 4.477 4.550 0.010 0.000 0.293 753 Y C 2.579 178.551 175.900 0.120 0.000 1.124 753 Y CA 1.105 59.289 58.100 0.140 0.000 1.159 753 Y CB -0.470 38.050 38.460 0.100 0.000 1.008 753 Y HN 0.136 nan 8.280 nan 0.000 0.527 754 S N -0.176 115.717 115.700 0.322 0.000 2.540 754 S HA -0.039 4.437 4.470 0.009 0.000 0.218 754 S C 1.731 176.392 174.600 0.102 0.000 0.977 754 S CA -0.216 58.080 58.200 0.159 0.000 0.918 754 S CB -1.008 62.287 63.200 0.158 0.000 0.806 754 S HN 0.598 nan 8.310 nan 0.000 0.496 755 W N 1.623 123.007 121.300 0.140 0.000 2.317 755 W HA -0.136 4.528 4.660 0.007 0.000 0.318 755 W C 1.874 178.458 176.519 0.109 0.000 1.227 755 W CA 1.115 58.525 57.345 0.108 0.000 1.269 755 W CB -1.101 28.419 29.460 0.102 0.000 1.155 755 W HN 0.364 nan 8.180 nan 0.000 0.484 756 M N 1.384 120.407 119.600 -0.961 0.000 2.200 756 M HA -0.151 4.335 4.480 0.009 0.000 0.265 756 M C 2.344 178.452 176.300 -0.321 0.000 1.066 756 M CA 2.020 56.841 55.300 -0.798 0.000 1.127 756 M CB -0.195 31.751 32.600 -1.089 0.000 1.379 756 M HN -0.074 nan 8.290 nan 0.000 0.420 757 S N 0.995 116.538 115.700 -0.262 0.000 2.368 757 S HA -0.110 4.365 4.470 0.009 0.000 0.225 757 S C 1.720 176.278 174.600 -0.070 0.000 1.030 757 S CA 1.171 59.268 58.200 -0.172 0.000 0.999 757 S CB -0.417 62.677 63.200 -0.177 0.000 0.844 757 S HN 0.472 nan 8.310 nan 0.000 0.459 758 L N 0.569 121.766 121.223 -0.042 0.000 2.046 758 L HA -0.105 4.241 4.340 0.009 0.000 0.208 758 L C 2.504 179.423 176.870 0.081 0.000 1.077 758 L CA 1.218 56.057 54.840 -0.002 0.000 0.747 758 L CB -0.447 41.595 42.059 -0.028 0.000 0.896 758 L HN 0.347 nan 8.230 nan 0.000 0.432 759 M N -1.454 118.194 119.600 0.081 0.000 2.236 759 M HA -0.146 4.340 4.480 0.009 0.000 0.266 759 M C 2.314 178.678 176.300 0.107 0.000 1.070 759 M CA 1.065 56.437 55.300 0.120 0.000 1.137 759 M CB -0.141 32.569 32.600 0.183 0.000 1.378 759 M HN 0.079 nan 8.290 nan 0.000 0.426 760 V N -0.271 119.682 119.914 0.065 0.000 2.667 760 V HA -0.224 3.902 4.120 0.009 0.000 0.252 760 V C 1.974 178.135 176.094 0.112 0.000 1.065 760 V CA 1.585 63.907 62.300 0.037 0.000 1.083 760 V CB -0.391 31.416 31.823 -0.027 0.000 0.692 760 V HN 0.382 nan 8.190 nan 0.000 0.468 761 F N 1.533 121.492 119.950 0.016 0.000 2.206 761 F HA 0.143 4.675 4.527 0.009 0.000 0.298 761 F C 2.159 178.160 175.800 0.335 0.000 1.090 761 F CA 1.473 59.560 58.000 0.145 0.000 1.323 761 F CB -0.792 38.285 39.000 0.128 0.000 1.028 761 F HN 0.201 nan 8.300 nan 0.000 0.492 762 G N 0.015 109.036 108.800 0.369 0.000 2.421 762 G HA2 -0.223 3.743 3.960 0.009 0.000 0.217 762 G HA3 -0.223 3.743 3.960 0.009 0.000 0.217 762 G C 1.610 176.612 174.900 0.169 0.000 1.143 762 G CA 0.817 46.110 45.100 0.322 0.000 0.784 762 G HN 0.399 nan 8.290 nan 0.000 0.541 763 L N 1.597 122.860 121.223 0.067 0.000 2.046 763 L HA 0.153 4.498 4.340 0.009 0.000 0.208 763 L C 2.664 179.454 176.870 -0.133 0.000 1.077 763 L CA 2.382 57.162 54.840 -0.099 0.000 0.747 763 L CB -0.914 41.006 42.059 -0.231 0.000 0.896 763 L HN 0.125 nan 8.230 nan 0.000 0.432 764 G N -1.122 107.610 108.800 -0.113 0.000 2.402 764 G HA2 -0.302 3.664 3.960 0.009 0.000 0.216 764 G HA3 -0.302 3.664 3.960 0.009 0.000 0.216 764 G C 1.478 176.386 174.900 0.014 0.000 1.162 764 G CA 0.597 45.564 45.100 -0.222 0.000 0.777 764 G HN 0.617 nan 8.290 nan 0.000 0.539 765 W N 1.721 122.996 121.300 -0.041 0.000 2.333 765 W HA -0.090 4.575 4.660 0.009 0.000 0.316 765 W C 2.609 179.028 176.519 -0.165 0.000 1.215 765 W CA 1.449 58.669 57.345 -0.208 0.000 1.278 765 W CB -0.133 28.753 29.460 -0.957 0.000 1.154 765 W HN 0.175 nan 8.180 nan 0.000 0.486 766 R N 0.122 120.560 120.500 -0.104 0.000 2.081 766 R HA -0.138 4.207 4.340 0.009 0.000 0.235 766 R C 2.459 178.607 176.300 -0.254 0.000 1.131 766 R CA 2.055 58.052 56.100 -0.171 0.000 0.960 766 R CB -0.752 29.549 30.300 0.002 0.000 0.856 766 R HN 0.061 nan 8.270 nan 0.000 0.436 767 S N 0.312 115.918 115.700 -0.156 0.000 2.368 767 S HA -0.172 4.304 4.470 0.009 0.000 0.224 767 S C 1.602 176.141 174.600 -0.101 0.000 1.029 767 S CA 1.127 59.257 58.200 -0.116 0.000 0.988 767 S CB -0.435 62.662 63.200 -0.171 0.000 0.838 767 S HN 0.375 nan 8.310 nan 0.000 0.462 768 Y N 2.901 123.023 120.300 -0.296 0.000 2.097 768 Y HA -0.157 4.399 4.550 0.009 0.000 0.282 768 Y C 2.042 177.645 175.900 -0.494 0.000 1.152 768 Y CA 1.511 59.414 58.100 -0.328 0.000 1.136 768 Y CB -0.430 37.846 38.460 -0.306 0.000 0.975 768 Y HN -0.006 nan 8.280 nan 0.000 0.498 769 K N -0.793 119.076 120.400 -0.885 0.000 2.057 769 K HA -0.147 4.179 4.320 0.009 0.000 0.206 769 K C 2.043 178.124 176.600 -0.866 0.000 1.050 769 K CA 1.718 57.324 56.287 -1.135 0.000 0.935 769 K CB -0.536 31.158 32.500 -1.344 0.000 0.715 769 K HN 0.563 nan 8.250 nan 0.000 0.439 770 H N -0.596 118.136 119.070 -0.563 0.000 2.486 770 H HA 0.039 4.601 4.556 0.009 0.000 0.287 770 H C 1.420 176.602 175.328 -0.243 0.000 1.010 770 H CA 1.220 56.991 56.048 -0.463 0.000 1.324 770 H CB 0.683 29.933 29.762 -0.855 0.000 1.446 770 H HN 0.004 nan 8.280 nan 0.000 0.537 771 V N -2.650 117.219 119.914 -0.075 0.000 3.111 771 V HA 0.306 4.432 4.120 0.009 0.000 0.343 771 V C 0.566 176.662 176.094 0.003 0.000 1.417 771 V CA -0.285 62.025 62.300 0.016 0.000 1.142 771 V CB 0.412 32.300 31.823 0.109 0.000 1.114 771 V HN 0.148 nan 8.190 nan 0.000 0.520 772 S N 1.286 116.947 115.700 -0.066 0.000 3.477 772 S HA -0.202 4.274 4.470 0.009 0.000 0.357 772 S C 1.728 176.378 174.600 0.085 0.000 1.083 772 S CA 1.712 59.904 58.200 -0.013 0.000 1.042 772 S CB -1.625 61.569 63.200 -0.010 0.000 0.911 772 S HN 2.449 nan 8.310 nan 0.000 0.490 773 G N -0.252 108.610 108.800 0.103 0.000 2.184 773 G HA2 -0.330 3.636 3.960 0.009 0.000 0.264 773 G HA3 -0.330 3.636 3.960 0.009 0.000 0.264 773 G C 0.376 175.479 174.900 0.338 0.000 0.975 773 G CA 0.546 45.749 45.100 0.173 0.000 0.642 773 G HN 0.572 nan 8.290 nan 0.000 0.536 774 Q N -0.748 119.213 119.800 0.268 0.000 2.247 774 Q HA 0.466 4.812 4.340 0.009 0.000 0.204 774 Q C 1.200 177.490 176.000 0.484 0.000 0.872 774 Q CA 0.634 56.648 55.803 0.351 0.000 0.951 774 Q CB 0.359 29.194 28.738 0.162 0.000 1.099 774 Q HN 0.735 nan 8.270 nan 0.000 0.501 775 M N -0.085 119.707 119.600 0.320 0.000 2.664 775 M HA 0.441 4.926 4.480 0.009 0.000 0.279 775 M C -1.153 175.011 176.300 -0.227 0.000 1.275 775 M CA -0.743 54.639 55.300 0.135 0.000 0.829 775 M CB 2.248 34.909 32.600 0.101 0.000 1.727 775 M HN -0.161 nan 8.290 nan 0.000 0.459 776 L N 1.461 122.411 121.223 -0.456 0.000 2.280 776 L HA 0.352 4.698 4.340 0.009 0.000 0.287 776 L C -1.343 175.274 176.870 -0.423 0.000 1.023 776 L CA -0.516 53.928 54.840 -0.660 0.000 0.819 776 L CB 0.737 42.235 42.059 -0.935 0.000 1.212 776 L HN 0.580 nan 8.230 nan 0.000 0.420 777 Y N 3.634 123.654 120.300 -0.467 0.000 2.821 777 Y HA 0.210 4.765 4.550 0.010 0.000 0.331 777 Y C 0.614 176.321 175.900 -0.321 0.000 1.251 777 Y CA -0.357 57.572 58.100 -0.285 0.000 1.494 777 Y CB 0.032 38.377 38.460 -0.192 0.000 1.493 777 Y HN 0.477 nan 8.280 nan 0.000 0.496 778 F N 2.254 122.124 119.950 -0.134 0.000 2.163 778 F HA 0.148 4.681 4.527 0.010 0.000 0.297 778 F C 1.410 177.146 175.800 -0.107 0.000 1.094 778 F CA 1.139 59.082 58.000 -0.094 0.000 1.290 778 F CB -0.086 38.840 39.000 -0.122 0.000 1.017 778 F HN 0.416 nan 8.300 nan 0.000 0.483 779 A N -1.719 121.022 122.820 -0.133 0.000 2.601 779 A HA 0.494 4.820 4.320 0.009 0.000 0.291 779 A C -2.168 175.041 177.584 -0.625 0.000 1.075 779 A CA -1.018 50.871 52.037 -0.248 0.000 0.671 779 A CB 0.232 19.153 19.000 -0.131 0.000 1.277 779 A HN -0.161 nan 8.150 nan 0.000 0.417 780 P HA -0.110 nan 4.420 nan 0.000 0.219 780 P C 0.408 177.522 177.300 -0.309 0.000 1.146 780 P CA 1.828 64.610 63.100 -0.531 0.000 0.808 780 P CB 0.089 31.570 31.700 -0.365 0.000 0.779 781 D N -1.537 118.768 120.400 -0.158 0.000 2.342 781 D HA 0.086 4.732 4.640 0.009 0.000 0.221 781 D C 0.073 176.340 176.300 -0.055 0.000 1.101 781 D CA -0.088 53.908 54.000 -0.007 0.000 0.837 781 D CB -0.280 40.629 40.800 0.182 0.000 0.938 781 D HN 0.089 nan 8.370 nan 0.000 0.508 782 L N 0.727 121.849 121.223 -0.168 0.000 2.487 782 L HA 0.398 4.744 4.340 0.009 0.000 0.261 782 L C -1.829 174.961 176.870 -0.133 0.000 1.223 782 L CA -0.388 54.358 54.840 -0.158 0.000 0.883 782 L CB 0.875 42.852 42.059 -0.136 0.000 1.065 782 L HN -0.069 nan 8.230 nan 0.000 0.488 783 I N 4.147 124.618 120.570 -0.165 0.000 2.382 783 I HA 0.409 4.585 4.170 0.009 0.000 0.286 783 I C -0.637 175.467 176.117 -0.021 0.000 1.002 783 I CA -0.518 60.693 61.300 -0.148 0.000 1.135 783 I CB 1.549 39.404 38.000 -0.241 0.000 1.288 783 I HN 0.299 nan 8.210 nan 0.000 0.448 784 L N 6.768 128.026 121.223 0.060 0.000 2.282 784 L HA 0.460 4.805 4.340 0.009 0.000 0.288 784 L C -0.146 176.764 176.870 0.066 0.000 1.033 784 L CA -0.689 54.205 54.840 0.090 0.000 0.807 784 L CB 0.999 43.181 42.059 0.205 0.000 1.209 784 L HN 0.657 nan 8.230 nan 0.000 0.423 785 N N 1.275 120.042 118.700 0.112 0.000 2.725 785 N HA 0.199 4.945 4.740 0.009 0.000 0.312 785 N C 0.376 176.037 175.510 0.251 0.000 1.295 785 N CA -0.776 52.395 53.050 0.201 0.000 0.914 785 N CB 0.537 39.115 38.487 0.151 0.000 1.177 785 N HN 0.346 nan 8.380 nan 0.000 0.601 786 E N -0.496 119.879 120.200 0.292 0.000 2.150 786 E HA -0.109 4.247 4.350 0.009 0.000 0.193 786 E C 1.511 178.161 176.600 0.083 0.000 0.985 786 E CA 1.255 57.801 56.400 0.243 0.000 0.814 786 E CB -0.226 29.573 29.700 0.165 0.000 0.752 786 E HN 0.582 nan 8.360 nan 0.000 0.466 787 Q N 0.071 119.904 119.800 0.056 0.000 2.226 787 Q HA -0.046 4.299 4.340 0.009 0.000 0.204 787 Q C 1.367 177.362 176.000 -0.008 0.000 0.975 787 Q CA 0.908 56.714 55.803 0.005 0.000 0.866 787 Q CB 0.053 28.795 28.738 0.007 0.000 0.915 787 Q HN 0.178 nan 8.270 nan 0.000 0.440 788 R N -0.302 120.213 120.500 0.025 0.000 2.359 788 R HA 0.191 4.536 4.340 0.009 0.000 0.231 788 R C 0.078 176.354 176.300 -0.041 0.000 0.913 788 R CA -0.004 56.081 56.100 -0.024 0.000 1.075 788 R CB 0.300 30.601 30.300 0.001 0.000 1.087 788 R HN 0.186 nan 8.270 nan 0.000 0.515 789 M N 1.285 120.919 119.600 0.057 0.000 3.266 789 M HA 0.198 4.684 4.480 0.009 0.000 0.260 789 M C 0.493 176.809 176.300 0.025 0.000 1.319 789 M CA -0.002 55.391 55.300 0.155 0.000 1.412 789 M CB 0.903 33.837 32.600 0.557 0.000 1.113 789 M HN -0.086 nan 8.290 nan 0.000 0.588 790 K N -0.271 120.046 120.400 -0.139 0.000 2.262 790 K HA 0.126 4.452 4.320 0.009 0.000 0.200 790 K C 0.655 177.237 176.600 -0.032 0.000 1.049 790 K CA 0.419 56.648 56.287 -0.097 0.000 0.979 790 K CB 0.631 33.056 32.500 -0.125 0.000 0.773 790 K HN 0.440 nan 8.250 nan 0.000 0.474 791 E N 1.790 121.996 120.200 0.009 0.000 2.204 791 E HA 0.056 4.411 4.350 0.009 0.000 0.276 791 E C 0.529 177.233 176.600 0.174 0.000 0.974 791 E CA -0.088 56.358 56.400 0.076 0.000 0.815 791 E CB 1.587 31.334 29.700 0.077 0.000 1.119 791 E HN 0.093 nan 8.360 nan 0.000 0.393 792 S N 2.587 118.378 115.700 0.152 0.000 2.359 792 S HA -0.231 4.245 4.470 0.009 0.000 0.224 792 S C 1.928 176.648 174.600 0.200 0.000 1.035 792 S CA 1.821 60.131 58.200 0.184 0.000 1.018 792 S CB -0.500 62.778 63.200 0.131 0.000 0.876 792 S HN 0.552 nan 8.310 nan 0.000 0.448 793 S N 1.103 116.903 115.700 0.165 0.000 2.383 793 S HA -0.055 4.421 4.470 0.009 0.000 0.227 793 S C 1.636 176.254 174.600 0.031 0.000 1.026 793 S CA 0.802 59.057 58.200 0.092 0.000 0.981 793 S CB -1.062 62.216 63.200 0.130 0.000 0.818 793 S HN 0.460 nan 8.310 nan 0.000 0.472 794 F N 1.505 121.449 119.950 -0.011 0.000 2.126 794 F HA -0.078 4.453 4.527 0.007 0.000 0.299 794 F C 2.292 178.131 175.800 0.065 0.000 1.096 794 F CA 1.538 59.528 58.000 -0.017 0.000 1.255 794 F CB -0.689 38.331 39.000 0.034 0.000 0.997 794 F HN 0.311 nan 8.300 nan 0.000 0.479 795 Y N -0.155 120.312 120.300 0.277 0.000 2.263 795 Y HA -0.088 4.466 4.550 0.008 0.000 0.292 795 Y C 2.725 178.692 175.900 0.111 0.000 1.130 795 Y CA 1.375 59.609 58.100 0.224 0.000 1.179 795 Y CB -1.049 37.526 38.460 0.191 0.000 0.998 795 Y HN 0.129 nan 8.280 nan 0.000 0.532 796 S N -0.202 115.485 115.700 -0.021 0.000 2.382 796 S HA -0.172 4.303 4.470 0.009 0.000 0.228 796 S C 2.054 176.551 174.600 -0.171 0.000 1.027 796 S CA 1.614 59.730 58.200 -0.140 0.000 0.991 796 S CB -0.537 62.635 63.200 -0.046 0.000 0.823 796 S HN 0.531 nan 8.310 nan 0.000 0.469 797 L N 0.595 121.695 121.223 -0.205 0.000 2.093 797 L HA -0.099 4.246 4.340 0.009 0.000 0.208 797 L C 2.774 179.529 176.870 -0.191 0.000 1.085 797 L CA 1.011 55.700 54.840 -0.252 0.000 0.755 797 L CB -0.679 41.121 42.059 -0.432 0.000 0.904 797 L HN 0.437 nan 8.230 nan 0.000 0.435 798 C N -0.227 118.967 119.300 -0.177 0.000 2.425 798 C HA -0.148 4.318 4.460 0.009 0.000 0.277 798 C C 2.729 177.767 174.990 0.080 0.000 1.280 798 C CA 0.497 59.473 59.018 -0.069 0.000 1.744 798 C CB -0.810 26.946 27.740 0.027 0.000 1.989 798 C HN 0.437 nan 8.230 nan 0.000 0.491 799 L N 0.208 121.428 121.223 -0.004 0.000 2.083 799 L HA -0.151 4.195 4.340 0.009 0.000 0.209 799 L C 2.682 179.564 176.870 0.021 0.000 1.083 799 L CA 1.564 56.417 54.840 0.022 0.000 0.752 799 L CB -0.953 40.953 42.059 -0.255 0.000 0.899 799 L HN 0.371 nan 8.230 nan 0.000 0.433 800 T N -0.308 114.217 114.554 -0.048 0.000 2.708 800 T HA -0.198 4.157 4.350 0.009 0.000 0.266 800 T C 1.921 176.598 174.700 -0.039 0.000 1.037 800 T CA 1.440 63.509 62.100 -0.052 0.000 1.146 800 T CB -0.158 68.662 68.868 -0.080 0.000 0.865 800 T HN 0.248 nan 8.240 nan 0.000 0.435 801 M N -0.527 119.043 119.600 -0.050 0.000 2.213 801 M HA -0.068 4.417 4.480 0.009 0.000 0.263 801 M C 2.139 178.399 176.300 -0.066 0.000 1.062 801 M CA 1.269 56.516 55.300 -0.089 0.000 1.105 801 M CB -0.311 32.209 32.600 -0.133 0.000 1.385 801 M HN 0.321 nan 8.290 nan 0.000 0.417 802 W N 1.925 123.127 121.300 -0.162 0.000 2.421 802 W HA -0.146 4.519 4.660 0.008 0.000 0.270 802 W C 2.044 178.458 176.519 -0.176 0.000 1.233 802 W CA 1.289 58.536 57.345 -0.163 0.000 1.226 802 W CB -0.560 28.820 29.460 -0.133 0.000 1.121 802 W HN 0.422 nan 8.180 nan 0.000 0.579 803 Q N -0.283 119.553 119.800 0.061 0.000 2.152 803 Q HA -0.231 4.114 4.340 0.009 0.000 0.206 803 Q C 2.096 178.017 176.000 -0.130 0.000 0.985 803 Q CA 1.955 57.734 55.803 -0.040 0.000 0.863 803 Q CB -0.531 28.174 28.738 -0.056 0.000 0.904 803 Q HN 0.306 nan 8.270 nan 0.000 0.422 804 I N 1.018 121.460 120.570 -0.214 0.000 2.133 804 I HA -0.188 3.987 4.170 0.009 0.000 0.238 804 I C -0.696 174.994 176.117 -0.711 0.000 1.074 804 I CA 0.907 61.925 61.300 -0.470 0.000 1.342 804 I CB -1.345 36.382 38.000 -0.455 0.000 1.053 804 I HN 0.153 nan 8.210 nan 0.000 0.404 805 P HA -0.154 nan 4.420 nan 0.000 0.221 805 P C 1.371 178.576 177.300 -0.159 0.000 1.150 805 P CA 1.420 64.319 63.100 -0.334 0.000 0.800 805 P CB -0.054 31.577 31.700 -0.116 0.000 0.787 806 Q N -0.155 119.599 119.800 -0.077 0.000 2.084 806 Q HA -0.191 4.155 4.340 0.009 0.000 0.202 806 Q C 2.255 178.201 176.000 -0.090 0.000 0.978 806 Q CA 1.349 57.118 55.803 -0.057 0.000 0.844 806 Q CB -0.359 28.347 28.738 -0.053 0.000 0.898 806 Q HN 0.140 nan 8.270 nan 0.000 0.426 807 E N 0.382 120.504 120.200 -0.131 0.000 2.106 807 E HA -0.090 4.266 4.350 0.009 0.000 0.192 807 E C 1.447 178.046 176.600 -0.003 0.000 0.984 807 E CA 1.037 57.396 56.400 -0.068 0.000 0.806 807 E CB -0.202 29.458 29.700 -0.066 0.000 0.750 807 E HN 0.372 nan 8.360 nan 0.000 0.458 808 F N -0.631 119.125 119.950 -0.323 0.000 2.161 808 F HA -0.227 4.306 4.527 0.010 0.000 0.300 808 F C 2.148 177.493 175.800 -0.759 0.000 1.089 808 F CA 0.449 58.067 58.000 -0.637 0.000 1.282 808 F CB -0.028 38.367 39.000 -1.010 0.000 1.010 808 F HN -0.038 nan 8.300 nan 0.000 0.485 809 V N 0.299 120.044 119.914 -0.283 0.000 2.323 809 V HA -0.290 3.836 4.120 0.009 0.000 0.244 809 V C 2.273 178.357 176.094 -0.017 0.000 1.041 809 V CA 1.885 64.147 62.300 -0.063 0.000 1.025 809 V CB -0.584 31.263 31.823 0.041 0.000 0.656 809 V HN 0.245 nan 8.190 nan 0.000 0.451 810 K N 0.018 120.402 120.400 -0.027 0.000 2.063 810 K HA -0.145 4.181 4.320 0.009 0.000 0.208 810 K C 1.958 178.561 176.600 0.006 0.000 1.048 810 K CA 1.678 57.961 56.287 -0.005 0.000 0.928 810 K CB -0.156 32.338 32.500 -0.011 0.000 0.713 810 K HN 0.397 nan 8.250 nan 0.000 0.442 811 L N 0.736 121.960 121.223 0.002 0.000 2.558 811 L HA 0.048 4.394 4.340 0.009 0.000 0.225 811 L C 0.129 177.010 176.870 0.019 0.000 1.128 811 L CA 0.215 55.065 54.840 0.017 0.000 0.868 811 L CB -0.045 42.032 42.059 0.031 0.000 1.006 811 L HN 0.320 nan 8.230 nan 0.000 0.454 812 Q N 0.120 119.927 119.800 0.012 0.000 2.452 812 Q HA -0.166 4.180 4.340 0.009 0.000 0.318 812 Q C -0.252 175.797 176.000 0.082 0.000 1.386 812 Q CA -0.108 55.744 55.803 0.082 0.000 0.872 812 Q CB -1.855 26.936 28.738 0.088 0.000 1.151 812 Q HN 0.196 nan 8.270 nan 0.000 0.417 813 V N 1.541 121.438 119.914 -0.029 0.000 2.673 813 V HA 0.067 4.192 4.120 0.009 0.000 0.303 813 V C 1.111 177.317 176.094 0.187 0.000 1.046 813 V CA 0.864 63.152 62.300 -0.021 0.000 1.126 813 V CB 1.376 33.007 31.823 -0.320 0.000 0.934 813 V HN 0.544 nan 8.190 nan 0.000 0.487 814 S N 3.170 118.965 115.700 0.158 0.000 2.687 814 S HA 0.314 4.790 4.470 0.009 0.000 0.283 814 S C 0.735 175.453 174.600 0.198 0.000 1.170 814 S CA -0.322 58.002 58.200 0.207 0.000 1.008 814 S CB 1.590 64.854 63.200 0.108 0.000 1.026 814 S HN 0.688 nan 8.310 nan 0.000 0.541 815 Q N 0.778 120.718 119.800 0.234 0.000 2.112 815 Q HA -0.207 4.139 4.340 0.009 0.000 0.206 815 Q C 1.507 177.465 176.000 -0.069 0.000 0.987 815 Q CA 2.360 58.120 55.803 -0.071 0.000 0.858 815 Q CB -0.428 28.361 28.738 0.084 0.000 0.905 815 Q HN 0.874 nan 8.270 nan 0.000 0.420 816 E N 0.402 120.608 120.200 0.010 0.000 2.072 816 E HA -0.176 4.180 4.350 0.009 0.000 0.191 816 E C 1.886 178.488 176.600 0.005 0.000 0.985 816 E CA 1.508 57.915 56.400 0.011 0.000 0.801 816 E CB -0.064 29.653 29.700 0.029 0.000 0.750 816 E HN 0.497 nan 8.360 nan 0.000 0.452 817 E N -0.100 120.109 120.200 0.015 0.000 2.038 817 E HA -0.216 4.140 4.350 0.009 0.000 0.195 817 E C 1.863 178.457 176.600 -0.011 0.000 1.000 817 E CA 1.225 57.632 56.400 0.011 0.000 0.803 817 E CB -0.277 29.435 29.700 0.020 0.000 0.750 817 E HN 0.257 nan 8.360 nan 0.000 0.448 818 F N 1.447 121.239 119.950 -0.264 0.000 2.134 818 F HA -0.184 4.348 4.527 0.009 0.000 0.299 818 F C 1.864 177.550 175.800 -0.190 0.000 1.097 818 F CA 1.297 59.080 58.000 -0.362 0.000 1.264 818 F CB -0.178 38.242 39.000 -0.968 0.000 1.001 818 F HN -0.087 nan 8.300 nan 0.000 0.479 819 L N -0.553 120.483 121.223 -0.312 0.000 2.046 819 L HA -0.288 4.058 4.340 0.009 0.000 0.208 819 L C 2.613 179.377 176.870 -0.176 0.000 1.077 819 L CA 1.446 56.106 54.840 -0.301 0.000 0.747 819 L CB -1.063 40.949 42.059 -0.078 0.000 0.896 819 L HN 0.302 nan 8.230 nan 0.000 0.432 820 C N -0.743 118.516 119.300 -0.068 0.000 2.457 820 C HA -0.101 4.365 4.460 0.009 0.000 0.278 820 C C 2.851 177.810 174.990 -0.051 0.000 1.309 820 C CA 0.387 59.418 59.018 0.021 0.000 1.735 820 C CB -0.589 27.199 27.740 0.079 0.000 1.992 820 C HN 0.485 nan 8.230 nan 0.000 0.493 821 M N 0.874 120.422 119.600 -0.086 0.000 2.106 821 M HA -0.226 4.260 4.480 0.009 0.000 0.259 821 M C 2.298 178.435 176.300 -0.271 0.000 1.068 821 M CA 1.818 57.049 55.300 -0.115 0.000 1.100 821 M CB -0.518 32.129 32.600 0.078 0.000 1.351 821 M HN 0.372 nan 8.290 nan 0.000 0.404 822 K N 0.318 120.536 120.400 -0.304 0.000 2.097 822 K HA -0.109 4.217 4.320 0.009 0.000 0.205 822 K C 1.632 178.111 176.600 -0.201 0.000 1.050 822 K CA 1.103 57.164 56.287 -0.377 0.000 0.938 822 K CB 0.044 32.233 32.500 -0.517 0.000 0.718 822 K HN 0.141 nan 8.250 nan 0.000 0.442 823 V N 1.722 121.550 119.914 -0.144 0.000 2.295 823 V HA -0.262 3.864 4.120 0.009 0.000 0.246 823 V C 2.252 178.231 176.094 -0.192 0.000 1.049 823 V CA 1.655 63.825 62.300 -0.217 0.000 1.024 823 V CB -0.410 31.025 31.823 -0.648 0.000 0.648 823 V HN 0.330 nan 8.190 nan 0.000 0.447 824 L N -0.858 120.282 121.223 -0.138 0.000 2.191 824 L HA -0.155 4.190 4.340 0.009 0.000 0.212 824 L C 2.362 179.197 176.870 -0.057 0.000 1.103 824 L CA 1.172 55.989 54.840 -0.038 0.000 0.769 824 L CB -0.402 41.698 42.059 0.068 0.000 0.908 824 L HN 0.328 nan 8.230 nan 0.000 0.438 825 L N -0.399 120.718 121.223 -0.177 0.000 2.109 825 L HA -0.207 4.138 4.340 0.009 0.000 0.207 825 L C 2.509 179.339 176.870 -0.067 0.000 1.086 825 L CA 0.806 55.522 54.840 -0.208 0.000 0.760 825 L CB -0.025 41.767 42.059 -0.444 0.000 0.910 825 L HN 0.257 nan 8.230 nan 0.000 0.437 826 L N 0.123 121.332 121.223 -0.024 0.000 2.081 826 L HA -0.211 4.135 4.340 0.009 0.000 0.212 826 L C 1.636 178.602 176.870 0.159 0.000 1.080 826 L CA 1.874 56.754 54.840 0.067 0.000 0.754 826 L CB -0.313 41.764 42.059 0.029 0.000 0.893 826 L HN 0.191 nan 8.230 nan 0.000 0.433 827 L N -0.213 121.100 121.223 0.151 0.000 2.783 827 L HA 0.177 4.523 4.340 0.009 0.000 0.236 827 L C 0.880 177.956 176.870 0.344 0.000 1.225 827 L CA -0.076 54.968 54.840 0.339 0.000 1.026 827 L CB -0.557 41.573 42.059 0.118 0.000 1.314 827 L HN 0.214 nan 8.230 nan 0.000 0.489 828 N N -0.161 118.674 118.700 0.226 0.000 2.203 828 N HA 0.084 4.829 4.740 0.009 0.000 0.207 828 N C -0.453 175.211 175.510 0.258 0.000 1.130 828 N CA 0.263 53.424 53.050 0.185 0.000 0.861 828 N CB 0.707 39.228 38.487 0.056 0.000 1.005 828 N HN 0.035 nan 8.380 nan 0.000 0.507 829 T N 0.458 115.167 114.554 0.259 0.000 2.993 829 T HA 0.527 4.883 4.350 0.009 0.000 0.312 829 T C -0.451 174.385 174.700 0.226 0.000 1.115 829 T CA -0.663 61.544 62.100 0.179 0.000 1.027 829 T CB 1.746 70.683 68.868 0.115 0.000 1.116 829 T HN 0.111 nan 8.240 nan 0.000 0.464 830 I N -0.383 120.252 120.570 0.109 0.000 3.108 830 I HA 0.816 4.991 4.170 0.009 0.000 0.312 830 I C -3.108 173.108 176.117 0.166 0.000 1.095 830 I CA -3.502 57.844 61.300 0.076 0.000 1.000 830 I CB 2.107 39.986 38.000 -0.202 0.000 1.229 830 I HN 0.286 nan 8.210 nan 0.000 0.454 831 P HA 0.216 nan 4.420 nan 0.000 0.270 831 P C 0.670 177.978 177.300 0.013 0.000 1.223 831 P CA -0.248 62.926 63.100 0.124 0.000 0.785 831 P CB 0.700 32.430 31.700 0.050 0.000 0.923 832 L N 1.262 122.484 121.223 -0.001 0.000 2.079 832 L HA -0.196 4.150 4.340 0.009 0.000 0.210 832 L C 2.040 178.894 176.870 -0.026 0.000 1.081 832 L CA 1.574 56.401 54.840 -0.022 0.000 0.752 832 L CB -0.738 41.307 42.059 -0.024 0.000 0.896 832 L HN 0.530 nan 8.230 nan 0.000 0.433 833 E N 0.756 120.940 120.200 -0.026 0.000 2.494 833 E HA 0.129 4.485 4.350 0.009 0.000 0.193 833 E C 0.880 177.450 176.600 -0.049 0.000 1.074 833 E CA 0.727 57.105 56.400 -0.035 0.000 0.867 833 E CB -0.213 29.465 29.700 -0.036 0.000 0.924 833 E HN 0.341 nan 8.360 nan 0.000 0.502 834 G N 0.709 109.472 108.800 -0.060 0.000 2.796 834 G HA2 -0.224 3.742 3.960 0.009 0.000 0.571 834 G HA3 -0.224 3.742 3.960 0.009 0.000 0.571 834 G C -0.600 174.220 174.900 -0.133 0.000 1.370 834 G CA -0.225 44.818 45.100 -0.095 0.000 0.856 834 G HN 0.210 nan 8.290 nan 0.000 0.538 835 L N 0.071 121.183 121.223 -0.185 0.000 2.416 835 L HA 0.445 4.791 4.340 0.009 0.000 0.262 835 L C 2.345 179.123 176.870 -0.153 0.000 1.093 835 L CA -0.811 53.904 54.840 -0.209 0.000 0.801 835 L CB 1.094 42.973 42.059 -0.299 0.000 1.191 835 L HN 0.661 nan 8.230 nan 0.000 0.459 836 R N -0.634 119.754 120.500 -0.186 0.000 2.075 836 R HA -0.040 4.305 4.340 0.009 0.000 0.232 836 R C 1.113 177.372 176.300 -0.068 0.000 1.126 836 R CA 0.973 56.966 56.100 -0.178 0.000 0.963 836 R CB -0.671 29.390 30.300 -0.400 0.000 0.858 836 R HN 0.631 nan 8.270 nan 0.000 0.435 837 S N 1.164 116.843 115.700 -0.035 0.000 2.577 837 S HA 0.121 4.597 4.470 0.009 0.000 0.239 837 S C 1.042 175.678 174.600 0.060 0.000 1.236 837 S CA -0.318 57.901 58.200 0.031 0.000 1.233 837 S CB 0.727 63.958 63.200 0.051 0.000 0.908 837 S HN 0.281 nan 8.310 nan 0.000 0.493 838 Q N 1.831 121.649 119.800 0.030 0.000 2.096 838 Q HA -0.121 4.225 4.340 0.009 0.000 0.204 838 Q C 1.849 177.946 176.000 0.163 0.000 0.982 838 Q CA 2.165 58.017 55.803 0.082 0.000 0.850 838 Q CB -0.790 27.965 28.738 0.029 0.000 0.901 838 Q HN 0.472 nan 8.270 nan 0.000 0.422 839 T N 0.145 114.757 114.554 0.097 0.000 2.652 839 T HA -0.224 4.132 4.350 0.009 0.000 0.267 839 T C 1.588 176.346 174.700 0.095 0.000 1.039 839 T CA 1.610 63.761 62.100 0.084 0.000 1.153 839 T CB -0.373 68.524 68.868 0.049 0.000 0.863 839 T HN 0.304 nan 8.240 nan 0.000 0.428 840 Q N 0.290 120.148 119.800 0.096 0.000 2.119 840 Q HA -0.008 4.338 4.340 0.009 0.000 0.201 840 Q C 1.855 177.929 176.000 0.123 0.000 0.972 840 Q CA 1.346 57.199 55.803 0.083 0.000 0.847 840 Q CB -0.721 28.055 28.738 0.064 0.000 0.903 840 Q HN 0.624 nan 8.270 nan 0.000 0.433 841 F N 0.992 120.952 119.950 0.017 0.000 2.069 841 F HA -0.207 4.326 4.527 0.010 0.000 0.298 841 F C 1.739 177.571 175.800 0.054 0.000 1.113 841 F CA 2.056 60.078 58.000 0.036 0.000 1.214 841 F CB -0.110 38.903 39.000 0.022 0.000 0.978 841 F HN 0.156 nan 8.300 nan 0.000 0.474 842 E N 0.131 120.373 120.200 0.070 0.000 2.085 842 E HA -0.251 4.105 4.350 0.009 0.000 0.194 842 E C 2.062 178.609 176.600 -0.089 0.000 0.994 842 E CA 1.706 58.069 56.400 -0.063 0.000 0.801 842 E CB -0.334 29.412 29.700 0.077 0.000 0.743 842 E HN 0.638 nan 8.360 nan 0.000 0.453 843 E N 0.565 120.747 120.200 -0.029 0.000 2.085 843 E HA -0.213 4.143 4.350 0.009 0.000 0.194 843 E C 2.085 178.661 176.600 -0.039 0.000 0.994 843 E CA 1.081 57.466 56.400 -0.025 0.000 0.801 843 E CB -0.146 29.553 29.700 -0.002 0.000 0.743 843 E HN 0.250 nan 8.360 nan 0.000 0.453 844 M N 0.733 120.309 119.600 -0.040 0.000 2.099 844 M HA -0.184 4.301 4.480 0.009 0.000 0.262 844 M C 2.498 178.831 176.300 0.054 0.000 1.067 844 M CA 1.460 56.782 55.300 0.037 0.000 1.124 844 M CB 0.023 32.672 32.600 0.081 0.000 1.353 844 M HN -0.104 nan 8.290 nan 0.000 0.410 845 R N -0.469 119.924 120.500 -0.179 0.000 2.091 845 R HA -0.130 4.215 4.340 0.009 0.000 0.238 845 R C 1.983 178.285 176.300 0.002 0.000 1.136 845 R CA 2.130 58.139 56.100 -0.152 0.000 0.959 845 R CB -0.254 29.751 30.300 -0.491 0.000 0.856 845 R HN 0.371 nan 8.270 nan 0.000 0.437 846 S N 0.073 115.755 115.700 -0.029 0.000 2.382 846 S HA -0.101 4.374 4.470 0.009 0.000 0.228 846 S C 1.899 176.503 174.600 0.008 0.000 1.027 846 S CA 1.507 59.715 58.200 0.013 0.000 0.991 846 S CB -0.073 63.123 63.200 -0.007 0.000 0.823 846 S HN 0.387 nan 8.310 nan 0.000 0.469 847 S N 0.249 115.924 115.700 -0.042 0.000 2.382 847 S HA -0.072 4.404 4.470 0.009 0.000 0.228 847 S C 1.465 175.939 174.600 -0.209 0.000 1.027 847 S CA 1.167 59.274 58.200 -0.154 0.000 0.991 847 S CB -0.343 62.693 63.200 -0.273 0.000 0.823 847 S HN 0.583 nan 8.310 nan 0.000 0.469 848 Y N 0.833 121.129 120.300 -0.006 0.000 2.490 848 Y HA 0.259 4.815 4.550 0.010 0.000 0.285 848 Y C 1.892 177.820 175.900 0.047 0.000 1.117 848 Y CA -0.116 57.990 58.100 0.009 0.000 1.262 848 Y CB -0.333 38.122 38.460 -0.008 0.000 1.043 848 Y HN 0.193 nan 8.280 nan 0.000 0.553 849 I N -0.321 120.372 120.570 0.205 0.000 2.252 849 I HA -0.309 3.866 4.170 0.009 0.000 0.245 849 I C 2.279 178.495 176.117 0.165 0.000 1.102 849 I CA 1.358 62.797 61.300 0.232 0.000 1.385 849 I CB -0.288 37.884 38.000 0.286 0.000 1.064 849 I HN 0.101 nan 8.210 nan 0.000 0.414 850 R N 0.292 120.833 120.500 0.069 0.000 2.096 850 R HA -0.216 4.130 4.340 0.009 0.000 0.235 850 R C 2.212 178.522 176.300 0.017 0.000 1.127 850 R CA 1.445 57.556 56.100 0.017 0.000 0.968 850 R CB -0.247 30.036 30.300 -0.028 0.000 0.861 850 R HN 0.267 nan 8.270 nan 0.000 0.440 851 E N 0.847 121.049 120.200 0.004 0.000 2.072 851 E HA -0.162 4.193 4.350 0.009 0.000 0.191 851 E C 1.739 178.375 176.600 0.061 0.000 0.985 851 E CA 0.668 57.071 56.400 0.006 0.000 0.801 851 E CB -0.139 29.536 29.700 -0.042 0.000 0.750 851 E HN 0.085 nan 8.360 nan 0.000 0.452 852 L N 0.557 121.843 121.223 0.105 0.000 2.042 852 L HA -0.148 4.198 4.340 0.009 0.000 0.210 852 L C 2.021 178.970 176.870 0.131 0.000 1.076 852 L CA 1.675 56.580 54.840 0.107 0.000 0.749 852 L CB -0.502 41.620 42.059 0.105 0.000 0.893 852 L HN 0.274 nan 8.230 nan 0.000 0.432 853 I N -0.604 120.059 120.570 0.155 0.000 2.208 853 I HA -0.362 3.814 4.170 0.009 0.000 0.245 853 I C 2.415 178.567 176.117 0.059 0.000 1.097 853 I CA 1.597 62.961 61.300 0.107 0.000 1.363 853 I CB -0.359 37.652 38.000 0.019 0.000 1.051 853 I HN 0.296 nan 8.210 nan 0.000 0.413 854 K N 0.766 121.190 120.400 0.040 0.000 2.057 854 K HA -0.115 4.211 4.320 0.009 0.000 0.206 854 K C 2.278 178.899 176.600 0.034 0.000 1.050 854 K CA 1.415 57.717 56.287 0.025 0.000 0.935 854 K CB -0.288 32.218 32.500 0.010 0.000 0.715 854 K HN 0.304 nan 8.250 nan 0.000 0.439 855 A N 1.590 124.437 122.820 0.045 0.000 1.902 855 A HA -0.162 4.163 4.320 0.009 0.000 0.217 855 A C 2.153 179.766 177.584 0.048 0.000 1.181 855 A CA 1.356 53.419 52.037 0.043 0.000 0.623 855 A CB -0.614 18.412 19.000 0.044 0.000 0.818 855 A HN 0.176 nan 8.150 nan 0.000 0.443 856 I N -0.269 120.338 120.570 0.062 0.000 2.226 856 I HA -0.199 3.977 4.170 0.009 0.000 0.245 856 I C 2.612 178.760 176.117 0.052 0.000 1.100 856 I CA 1.140 62.480 61.300 0.067 0.000 1.374 856 I CB -0.488 37.572 38.000 0.100 0.000 1.057 856 I HN 0.397 nan 8.210 nan 0.000 0.413 857 G N 0.655 109.482 108.800 0.044 0.000 2.498 857 G HA2 -0.175 3.791 3.960 0.009 0.000 0.219 857 G HA3 -0.175 3.791 3.960 0.009 0.000 0.219 857 G C 1.650 176.566 174.900 0.026 0.000 1.119 857 G CA 0.304 45.422 45.100 0.030 0.000 0.766 857 G HN 0.307 nan 8.290 nan 0.000 0.552 858 L N -1.394 119.846 121.223 0.028 0.000 2.191 858 L HA 0.045 4.391 4.340 0.009 0.000 0.212 858 L C 2.899 179.784 176.870 0.025 0.000 1.103 858 L CA 1.064 55.919 54.840 0.025 0.000 0.769 858 L CB -0.085 41.990 42.059 0.027 0.000 0.908 858 L HN 0.176 nan 8.230 nan 0.000 0.438 859 R N -2.158 118.359 120.500 0.029 0.000 2.622 859 R HA 0.106 4.452 4.340 0.009 0.000 0.180 859 R C 0.279 176.596 176.300 0.029 0.000 0.813 859 R CA -0.228 55.889 56.100 0.029 0.000 1.049 859 R CB 0.494 30.815 30.300 0.035 0.000 1.438 859 R HN -0.011 nan 8.270 nan 0.000 0.636 860 Q N 1.614 121.435 119.800 0.035 0.000 2.452 860 Q HA 0.188 4.533 4.340 0.009 0.000 0.230 860 Q C 0.627 176.645 176.000 0.029 0.000 1.180 860 Q CA 0.249 56.073 55.803 0.035 0.000 0.914 860 Q CB 1.314 30.080 28.738 0.047 0.000 1.408 860 Q HN 0.267 nan 8.270 nan 0.000 0.520 861 K N 1.783 122.196 120.400 0.023 0.000 2.116 861 K HA 0.144 4.469 4.320 0.009 0.000 0.203 861 K C 1.040 177.649 176.600 0.015 0.000 1.052 861 K CA 0.974 57.271 56.287 0.017 0.000 0.952 861 K CB -0.709 31.799 32.500 0.014 0.000 0.729 861 K HN 0.668 nan 8.250 nan 0.000 0.446 862 G N 0.080 108.890 108.800 0.016 0.000 2.554 862 G HA2 0.297 4.262 3.960 0.009 0.000 0.238 862 G HA3 0.297 4.262 3.960 0.009 0.000 0.238 862 G C 1.171 176.079 174.900 0.014 0.000 1.259 862 G CA 0.003 45.111 45.100 0.014 0.000 0.843 862 G HN 0.145 nan 8.290 nan 0.000 0.582 863 V N 1.941 121.860 119.914 0.009 0.000 2.295 863 V HA -0.180 3.946 4.120 0.009 0.000 0.246 863 V C 2.961 179.063 176.094 0.012 0.000 1.049 863 V CA 1.782 64.085 62.300 0.006 0.000 1.024 863 V CB -0.501 31.322 31.823 -0.000 0.000 0.648 863 V HN 0.515 nan 8.190 nan 0.000 0.447 864 V N -0.247 119.675 119.914 0.013 0.000 2.323 864 V HA -0.202 3.923 4.120 0.009 0.000 0.244 864 V C 2.681 178.792 176.094 0.028 0.000 1.041 864 V CA 2.254 64.564 62.300 0.016 0.000 1.025 864 V CB -0.604 31.224 31.823 0.009 0.000 0.656 864 V HN 0.671 nan 8.190 nan 0.000 0.451 865 S N 0.818 116.536 115.700 0.029 0.000 2.383 865 S HA -0.180 4.295 4.470 0.009 0.000 0.227 865 S C 2.219 176.852 174.600 0.056 0.000 1.026 865 S CA 2.090 60.313 58.200 0.038 0.000 0.981 865 S CB -0.397 62.822 63.200 0.031 0.000 0.818 865 S HN 0.754 nan 8.310 nan 0.000 0.472 866 S N 0.110 115.841 115.700 0.051 0.000 2.414 866 S HA 0.065 4.541 4.470 0.009 0.000 0.227 866 S C 2.071 176.731 174.600 0.100 0.000 1.022 866 S CA 1.112 59.354 58.200 0.069 0.000 0.958 866 S CB -0.924 62.305 63.200 0.049 0.000 0.797 866 S HN 0.448 nan 8.310 nan 0.000 0.493 867 S N 1.972 117.717 115.700 0.076 0.000 2.359 867 S HA -0.180 4.296 4.470 0.009 0.000 0.223 867 S C 2.166 176.873 174.600 0.179 0.000 1.039 867 S CA 1.736 60.000 58.200 0.106 0.000 1.042 867 S CB -0.515 62.720 63.200 0.058 0.000 0.915 867 S HN 0.723 nan 8.310 nan 0.000 0.439 868 Q N -0.154 119.723 119.800 0.129 0.000 2.170 868 Q HA -0.107 4.239 4.340 0.009 0.000 0.203 868 Q C 2.336 178.451 176.000 0.193 0.000 0.976 868 Q CA 1.206 57.096 55.803 0.145 0.000 0.858 868 Q CB -0.148 28.635 28.738 0.076 0.000 0.907 868 Q HN 0.386 nan 8.270 nan 0.000 0.433 869 R N 0.182 120.776 120.500 0.157 0.000 2.090 869 R HA -0.119 4.226 4.340 0.009 0.000 0.228 869 R C 1.915 178.303 176.300 0.147 0.000 1.110 869 R CA 0.911 57.087 56.100 0.127 0.000 0.973 869 R CB -0.239 30.123 30.300 0.104 0.000 0.869 869 R HN 0.226 nan 8.270 nan 0.000 0.440 870 F N 0.025 120.003 119.950 0.047 0.000 2.134 870 F HA -0.241 4.292 4.527 0.010 0.000 0.299 870 F C 1.906 177.719 175.800 0.022 0.000 1.097 870 F CA 1.714 59.721 58.000 0.011 0.000 1.264 870 F CB -0.467 38.544 39.000 0.018 0.000 1.001 870 F HN 0.110 nan 8.300 nan 0.000 0.479 871 Y N 1.277 121.693 120.300 0.194 0.000 2.128 871 Y HA -0.301 4.255 4.550 0.010 0.000 0.284 871 Y C 2.481 178.349 175.900 -0.052 0.000 1.154 871 Y CA 2.325 60.471 58.100 0.077 0.000 1.149 871 Y CB -0.745 37.737 38.460 0.036 0.000 0.976 871 Y HN 0.208 nan 8.280 nan 0.000 0.505 872 Q N -0.115 119.679 119.800 -0.011 0.000 2.084 872 Q HA -0.177 4.169 4.340 0.009 0.000 0.202 872 Q C 2.292 178.184 176.000 -0.180 0.000 0.978 872 Q CA 2.037 57.791 55.803 -0.083 0.000 0.844 872 Q CB -0.225 28.539 28.738 0.044 0.000 0.898 872 Q HN 0.528 nan 8.270 nan 0.000 0.426 873 L N 0.130 121.241 121.223 -0.187 0.000 2.109 873 L HA -0.124 4.222 4.340 0.009 0.000 0.207 873 L C 2.676 179.348 176.870 -0.330 0.000 1.086 873 L CA 1.489 56.211 54.840 -0.198 0.000 0.760 873 L CB -0.860 41.094 42.059 -0.175 0.000 0.910 873 L HN 0.381 nan 8.230 nan 0.000 0.437 874 T N -2.587 111.626 114.554 -0.570 0.000 2.904 874 T HA -0.177 4.178 4.350 0.009 0.000 0.267 874 T C 1.839 176.395 174.700 -0.241 0.000 1.059 874 T CA 1.039 62.704 62.100 -0.724 0.000 1.137 874 T CB -0.121 67.906 68.868 -1.403 0.000 0.879 874 T HN 0.026 nan 8.240 nan 0.000 0.467 875 K N 1.126 121.364 120.400 -0.270 0.000 2.155 875 K HA 0.226 4.552 4.320 0.009 0.000 0.203 875 K C 2.131 178.674 176.600 -0.096 0.000 1.052 875 K CA 0.624 56.796 56.287 -0.192 0.000 0.948 875 K CB -0.767 31.357 32.500 -0.626 0.000 0.728 875 K HN 0.443 nan 8.250 nan 0.000 0.448 876 L N 0.280 121.440 121.223 -0.104 0.000 2.017 876 L HA -0.156 4.190 4.340 0.009 0.000 0.208 876 L C 1.908 178.770 176.870 -0.014 0.000 1.073 876 L CA 1.362 56.190 54.840 -0.020 0.000 0.745 876 L CB -0.182 41.905 42.059 0.047 0.000 0.894 876 L HN 0.228 nan 8.230 nan 0.000 0.432 877 L N -0.531 120.667 121.223 -0.043 0.000 2.046 877 L HA -0.236 4.110 4.340 0.009 0.000 0.208 877 L C 2.233 179.061 176.870 -0.071 0.000 1.077 877 L CA 1.234 56.026 54.840 -0.080 0.000 0.747 877 L CB -0.814 41.219 42.059 -0.044 0.000 0.896 877 L HN 0.290 nan 8.230 nan 0.000 0.432 878 D N 0.087 120.531 120.400 0.072 0.000 2.123 878 D HA -0.167 4.478 4.640 0.009 0.000 0.196 878 D C 1.913 178.259 176.300 0.077 0.000 0.992 878 D CA 1.032 55.110 54.000 0.131 0.000 0.833 878 D CB -0.330 40.590 40.800 0.200 0.000 0.954 878 D HN 0.252 nan 8.370 nan 0.000 0.455 879 N N 0.242 118.958 118.700 0.026 0.000 2.381 879 N HA -0.059 4.687 4.740 0.009 0.000 0.182 879 N C 1.865 177.358 175.510 -0.027 0.000 1.025 879 N CA 0.162 53.219 53.050 0.011 0.000 0.888 879 N CB -0.183 38.303 38.487 -0.002 0.000 0.965 879 N HN 0.292 nan 8.380 nan 0.000 0.438 880 L N -0.160 121.007 121.223 -0.093 0.000 2.275 880 L HA -0.135 4.211 4.340 0.009 0.000 0.215 880 L C 1.784 178.564 176.870 -0.149 0.000 1.119 880 L CA 0.904 55.659 54.840 -0.141 0.000 0.790 880 L CB -0.403 41.527 42.059 -0.214 0.000 0.919 880 L HN 0.272 nan 8.230 nan 0.000 0.443 881 H N -0.544 118.487 119.070 -0.066 0.000 2.353 881 H HA -0.166 4.395 4.556 0.009 0.000 0.300 881 H C 1.864 177.142 175.328 -0.083 0.000 1.090 881 H CA 1.551 57.553 56.048 -0.078 0.000 1.327 881 H CB 0.192 29.923 29.762 -0.050 0.000 1.383 881 H HN 0.335 nan 8.280 nan 0.000 0.508 882 D N 0.339 120.781 120.400 0.069 0.000 2.149 882 D HA -0.116 4.529 4.640 0.009 0.000 0.201 882 D C 2.206 178.489 176.300 -0.028 0.000 0.972 882 D CA 0.476 54.486 54.000 0.017 0.000 0.835 882 D CB -0.046 40.765 40.800 0.019 0.000 0.966 882 D HN 0.304 nan 8.370 nan 0.000 0.476 883 L N 1.499 122.693 121.223 -0.050 0.000 2.042 883 L HA -0.176 4.169 4.340 0.009 0.000 0.210 883 L C 2.556 179.350 176.870 -0.126 0.000 1.076 883 L CA 1.188 55.981 54.840 -0.079 0.000 0.749 883 L CB -0.125 41.885 42.059 -0.082 0.000 0.893 883 L HN -0.045 nan 8.230 nan 0.000 0.432 884 V N -2.980 116.823 119.914 -0.185 0.000 2.809 884 V HA -0.198 3.928 4.120 0.009 0.000 0.256 884 V C 2.430 178.278 176.094 -0.410 0.000 1.080 884 V CA 1.717 63.803 62.300 -0.357 0.000 1.102 884 V CB -0.807 30.729 31.823 -0.478 0.000 0.705 884 V HN 0.479 nan 8.190 nan 0.000 0.475 885 K N 0.388 120.670 120.400 -0.197 0.000 2.103 885 K HA -0.235 4.091 4.320 0.009 0.000 0.207 885 K C 2.313 178.906 176.600 -0.013 0.000 1.048 885 K CA 2.185 58.436 56.287 -0.061 0.000 0.930 885 K CB -0.226 32.272 32.500 -0.003 0.000 0.716 885 K HN 0.699 nan 8.250 nan 0.000 0.444 886 Q N 0.206 119.989 119.800 -0.028 0.000 2.170 886 Q HA -0.122 4.224 4.340 0.009 0.000 0.203 886 Q C 2.141 178.165 176.000 0.039 0.000 0.976 886 Q CA 1.237 57.047 55.803 0.010 0.000 0.858 886 Q CB -0.023 28.707 28.738 -0.014 0.000 0.907 886 Q HN 0.357 nan 8.270 nan 0.000 0.433 887 L N -0.730 120.477 121.223 -0.027 0.000 2.179 887 L HA -0.094 4.252 4.340 0.009 0.000 0.208 887 L C 2.094 179.041 176.870 0.129 0.000 1.096 887 L CA 0.950 55.798 54.840 0.014 0.000 0.779 887 L CB -0.487 41.516 42.059 -0.093 0.000 0.922 887 L HN 0.330 nan 8.230 nan 0.000 0.443 888 H N -0.502 118.569 119.070 0.003 0.000 2.353 888 H HA -0.197 4.365 4.556 0.008 0.000 0.300 888 H C 2.158 177.519 175.328 0.054 0.000 1.090 888 H CA 1.109 57.159 56.048 0.004 0.000 1.327 888 H CB 0.276 30.016 29.762 -0.036 0.000 1.383 888 H HN 0.132 nan 8.280 nan 0.000 0.508 889 L N 0.217 121.558 121.223 0.196 0.000 2.027 889 L HA -0.190 4.156 4.340 0.009 0.000 0.206 889 L C 2.157 179.120 176.870 0.155 0.000 1.074 889 L CA 1.533 56.456 54.840 0.139 0.000 0.745 889 L CB -0.863 41.265 42.059 0.115 0.000 0.898 889 L HN 0.204 nan 8.230 nan 0.000 0.433 890 Y N -0.737 119.615 120.300 0.086 0.000 2.224 890 Y HA -0.322 4.235 4.550 0.012 0.000 0.289 890 Y C 2.857 178.848 175.900 0.152 0.000 1.146 890 Y CA 1.991 60.152 58.100 0.101 0.000 1.182 890 Y CB -0.638 37.867 38.460 0.075 0.000 0.983 890 Y HN 0.479 nan 8.280 nan 0.000 0.524 891 C N -0.199 119.288 119.300 0.313 0.000 2.413 891 C HA -0.192 4.274 4.460 0.009 0.000 0.276 891 C C 2.682 177.766 174.990 0.157 0.000 1.236 891 C CA 1.501 60.704 59.018 0.308 0.000 1.735 891 C CB -1.600 26.351 27.740 0.352 0.000 2.031 891 C HN 0.704 nan 8.230 nan 0.000 0.474 892 L N 1.631 122.908 121.223 0.089 0.000 2.072 892 L HA 0.048 4.394 4.340 0.009 0.000 0.205 892 L C 2.255 179.150 176.870 0.043 0.000 1.079 892 L CA 1.918 56.781 54.840 0.037 0.000 0.752 892 L CB -1.175 40.895 42.059 0.017 0.000 0.906 892 L HN 0.343 nan 8.230 nan 0.000 0.436 893 N N -0.729 117.966 118.700 -0.008 0.000 2.104 893 N HA -0.175 4.571 4.740 0.009 0.000 0.190 893 N C 1.669 177.128 175.510 -0.086 0.000 1.024 893 N CA 2.021 55.035 53.050 -0.059 0.000 0.853 893 N CB -0.330 38.088 38.487 -0.114 0.000 1.008 893 N HN 0.420 nan 8.380 nan 0.000 0.424 894 T N 0.517 114.998 114.554 -0.121 0.000 2.737 894 T HA -0.091 4.265 4.350 0.009 0.000 0.265 894 T C 1.671 176.416 174.700 0.074 0.000 1.038 894 T CA 0.609 62.703 62.100 -0.010 0.000 1.144 894 T CB -0.451 68.474 68.868 0.094 0.000 0.866 894 T HN 0.203 nan 8.240 nan 0.000 0.434 895 F N 2.574 122.377 119.950 -0.246 0.000 2.161 895 F HA -0.053 4.480 4.527 0.010 0.000 0.300 895 F C 1.823 177.456 175.800 -0.278 0.000 1.089 895 F CA 0.952 58.591 58.000 -0.602 0.000 1.282 895 F CB -0.403 38.150 39.000 -0.745 0.000 1.010 895 F HN 0.242 nan 8.300 nan 0.000 0.485 896 I N -0.513 119.991 120.570 -0.109 0.000 3.564 896 I HA 0.001 4.177 4.170 0.009 0.000 0.294 896 I C 0.323 176.357 176.117 -0.138 0.000 1.289 896 I CA 0.413 61.620 61.300 -0.156 0.000 1.325 896 I CB -0.527 37.459 38.000 -0.023 0.000 1.039 896 I HN 0.332 nan 8.210 nan 0.000 0.474 897 Q N 1.303 121.037 119.800 -0.111 0.000 2.144 897 Q HA 0.229 4.575 4.340 0.009 0.000 0.305 897 Q C 0.897 176.870 176.000 -0.045 0.000 0.876 897 Q CA 0.380 56.139 55.803 -0.073 0.000 1.130 897 Q CB 0.397 29.113 28.738 -0.037 0.000 1.267 897 Q HN 0.481 nan 8.270 nan 0.000 0.433 898 S N 0.937 116.587 115.700 -0.084 0.000 2.368 898 S HA -0.145 4.331 4.470 0.009 0.000 0.225 898 S C 1.898 176.521 174.600 0.038 0.000 1.030 898 S CA 0.534 58.766 58.200 0.054 0.000 0.999 898 S CB -0.212 63.046 63.200 0.097 0.000 0.844 898 S HN 0.352 nan 8.310 nan 0.000 0.459 899 R N 1.598 122.087 120.500 -0.017 0.000 2.094 899 R HA -0.036 4.310 4.340 0.009 0.000 0.239 899 R C 2.759 179.060 176.300 0.003 0.000 1.137 899 R CA 1.573 57.668 56.100 -0.008 0.000 0.943 899 R CB -1.166 29.117 30.300 -0.028 0.000 0.850 899 R HN 0.614 nan 8.270 nan 0.000 0.433 900 A N 0.505 123.323 122.820 -0.003 0.000 2.070 900 A HA -0.110 4.216 4.320 0.009 0.000 0.220 900 A C 1.858 179.453 177.584 0.019 0.000 1.159 900 A CA 1.072 53.111 52.037 0.004 0.000 0.656 900 A CB -0.114 18.885 19.000 -0.002 0.000 0.800 900 A HN 0.112 nan 8.150 nan 0.000 0.453 901 L N -1.514 119.728 121.223 0.032 0.000 2.567 901 L HA 0.324 4.670 4.340 0.009 0.000 0.225 901 L C 1.751 178.652 176.870 0.052 0.000 1.119 901 L CA 1.167 56.037 54.840 0.050 0.000 0.871 901 L CB -0.769 41.333 42.059 0.072 0.000 1.036 901 L HN 0.725 nan 8.230 nan 0.000 0.459 902 S N -0.834 114.891 115.700 0.042 0.000 3.635 902 S HA -0.148 4.327 4.470 0.009 0.000 0.328 902 S C 0.439 175.063 174.600 0.041 0.000 1.135 902 S CA 0.778 58.998 58.200 0.035 0.000 0.942 902 S CB -2.166 61.049 63.200 0.025 0.000 0.930 902 S HN 0.013 nan 8.310 nan 0.000 0.512 903 V N 1.639 121.593 119.914 0.067 0.000 2.357 903 V HA 0.413 4.538 4.120 0.009 0.000 0.284 903 V C 0.393 176.523 176.094 0.060 0.000 1.018 903 V CA -0.723 61.605 62.300 0.046 0.000 0.841 903 V CB 1.522 33.390 31.823 0.075 0.000 0.991 903 V HN 0.539 nan 8.190 nan 0.000 0.437 904 E N 3.992 124.180 120.200 -0.020 0.000 2.259 904 E HA 0.434 4.790 4.350 0.009 0.000 0.281 904 E C -1.322 175.233 176.600 -0.075 0.000 1.027 904 E CA -0.177 56.239 56.400 0.025 0.000 0.838 904 E CB 1.097 30.804 29.700 0.012 0.000 1.066 904 E HN 0.505 nan 8.360 nan 0.000 0.401 905 F N 3.926 123.932 119.950 0.094 0.000 2.426 905 F HA 0.327 4.859 4.527 0.007 0.000 0.348 905 F C -1.900 173.963 175.800 0.104 0.000 1.124 905 F CA -2.304 55.782 58.000 0.143 0.000 1.008 905 F CB 1.115 40.294 39.000 0.298 0.000 1.139 905 F HN 0.298 nan 8.300 nan 0.000 0.452 906 P HA 0.067 nan 4.420 nan 0.000 0.272 906 P C 0.698 178.072 177.300 0.123 0.000 1.254 906 P CA -0.170 63.002 63.100 0.120 0.000 0.795 906 P CB 0.827 32.565 31.700 0.063 0.000 1.022 907 E N -0.029 120.216 120.200 0.075 0.000 2.077 907 E HA -0.136 4.220 4.350 0.009 0.000 0.193 907 E C 1.795 178.411 176.600 0.025 0.000 0.989 907 E CA 1.653 58.088 56.400 0.059 0.000 0.800 907 E CB -0.404 29.320 29.700 0.040 0.000 0.746 907 E HN 0.486 nan 8.360 nan 0.000 0.452 908 M N -0.156 119.440 119.600 -0.005 0.000 2.200 908 M HA -0.031 4.455 4.480 0.009 0.000 0.265 908 M C 2.491 178.713 176.300 -0.131 0.000 1.066 908 M CA 1.053 56.320 55.300 -0.054 0.000 1.127 908 M CB -0.226 32.346 32.600 -0.048 0.000 1.379 908 M HN 0.058 nan 8.290 nan 0.000 0.420 909 M N -0.111 119.414 119.600 -0.125 0.000 2.175 909 M HA -0.161 4.324 4.480 0.009 0.000 0.264 909 M C 2.044 178.222 176.300 -0.203 0.000 1.063 909 M CA 1.507 56.651 55.300 -0.259 0.000 1.119 909 M CB 0.046 32.594 32.600 -0.088 0.000 1.377 909 M HN 0.134 nan 8.290 nan 0.000 0.415 910 S N 0.400 116.100 115.700 0.001 0.000 2.382 910 S HA -0.191 4.284 4.470 0.009 0.000 0.228 910 S C 1.604 176.149 174.600 -0.093 0.000 1.027 910 S CA 1.717 59.951 58.200 0.057 0.000 0.991 910 S CB -0.329 63.054 63.200 0.305 0.000 0.823 910 S HN 0.528 nan 8.310 nan 0.000 0.469 911 E N 1.477 121.631 120.200 -0.077 0.000 2.077 911 E HA -0.119 4.237 4.350 0.009 0.000 0.193 911 E C 2.045 178.555 176.600 -0.150 0.000 0.989 911 E CA 1.538 57.889 56.400 -0.082 0.000 0.800 911 E CB -0.358 29.309 29.700 -0.055 0.000 0.746 911 E HN 0.416 nan 8.360 nan 0.000 0.452 912 V N -0.949 118.814 119.914 -0.252 0.000 2.427 912 V HA -0.147 3.978 4.120 0.009 0.000 0.248 912 V C 2.322 178.297 176.094 -0.197 0.000 1.051 912 V CA 1.594 63.734 62.300 -0.266 0.000 1.048 912 V CB -0.663 30.820 31.823 -0.568 0.000 0.666 912 V HN 0.218 nan 8.190 nan 0.000 0.456 913 I N 1.493 121.870 120.570 -0.322 0.000 2.142 913 I HA -0.176 3.999 4.170 0.009 0.000 0.240 913 I C 2.965 178.887 176.117 -0.326 0.000 1.078 913 I CA 1.965 63.044 61.300 -0.367 0.000 1.343 913 I CB -0.687 36.827 38.000 -0.809 0.000 1.046 913 I HN 0.362 nan 8.210 nan 0.000 0.405 914 A N 0.397 123.025 122.820 -0.320 0.000 1.972 914 A HA -0.092 4.234 4.320 0.009 0.000 0.219 914 A C 2.451 180.002 177.584 -0.053 0.000 1.169 914 A CA 1.706 53.674 52.037 -0.115 0.000 0.635 914 A CB -0.721 18.288 19.000 0.015 0.000 0.810 914 A HN 0.457 nan 8.150 nan 0.000 0.446 915 A N -2.077 120.713 122.820 -0.051 0.000 1.929 915 A HA -0.017 4.309 4.320 0.009 0.000 0.216 915 A C 2.057 179.652 177.584 0.020 0.000 1.176 915 A CA 1.599 53.630 52.037 -0.011 0.000 0.628 915 A CB -0.083 18.909 19.000 -0.013 0.000 0.816 915 A HN 0.429 nan 8.150 nan 0.000 0.444 916 Q N -2.311 117.508 119.800 0.031 0.000 2.279 916 Q HA 0.210 4.555 4.340 0.009 0.000 0.261 916 Q C 1.595 177.599 176.000 0.007 0.000 0.796 916 Q CA -0.106 55.742 55.803 0.076 0.000 0.971 916 Q CB -0.270 28.596 28.738 0.213 0.000 1.179 916 Q HN 0.411 nan 8.270 nan 0.000 0.505 917 L N 2.129 123.329 121.223 -0.037 0.000 2.013 917 L HA -0.097 4.248 4.340 0.009 0.000 0.212 917 L C -0.834 175.981 176.870 -0.092 0.000 1.073 917 L CA 2.231 57.002 54.840 -0.114 0.000 0.753 917 L CB -1.440 40.545 42.059 -0.124 0.000 0.890 917 L HN 0.082 nan 8.230 nan 0.000 0.432 918 P HA -0.182 nan 4.420 nan 0.000 0.217 918 P C 1.574 178.853 177.300 -0.035 0.000 1.150 918 P CA 1.361 64.442 63.100 -0.032 0.000 0.832 918 P CB -0.007 31.685 31.700 -0.014 0.000 0.787 919 K N -0.057 120.324 120.400 -0.031 0.000 2.097 919 K HA -0.098 4.228 4.320 0.009 0.000 0.205 919 K C 1.964 178.520 176.600 -0.074 0.000 1.050 919 K CA 1.166 57.433 56.287 -0.033 0.000 0.938 919 K CB -0.521 31.978 32.500 -0.001 0.000 0.718 919 K HN 0.045 nan 8.250 nan 0.000 0.442 920 I N 1.339 121.841 120.570 -0.114 0.000 2.142 920 I HA -0.322 3.854 4.170 0.009 0.000 0.240 920 I C 2.262 178.320 176.117 -0.098 0.000 1.078 920 I CA 1.190 62.388 61.300 -0.170 0.000 1.343 920 I CB -0.248 37.605 38.000 -0.244 0.000 1.046 920 I HN 0.174 nan 8.210 nan 0.000 0.405 921 L N 0.552 121.732 121.223 -0.072 0.000 2.079 921 L HA -0.228 4.118 4.340 0.009 0.000 0.210 921 L C 2.615 179.472 176.870 -0.022 0.000 1.081 921 L CA 1.324 56.152 54.840 -0.020 0.000 0.752 921 L CB -0.666 41.390 42.059 -0.005 0.000 0.896 921 L HN 0.274 nan 8.230 nan 0.000 0.433 922 A N -0.565 122.235 122.820 -0.033 0.000 2.209 922 A HA 0.168 4.494 4.320 0.009 0.000 0.212 922 A C 1.760 179.321 177.584 -0.038 0.000 1.158 922 A CA 0.925 52.945 52.037 -0.028 0.000 0.742 922 A CB -0.551 18.434 19.000 -0.025 0.000 0.790 922 A HN 0.579 nan 8.150 nan 0.000 0.472 923 G N -2.050 106.717 108.800 -0.056 0.000 2.132 923 G HA2 -0.191 3.774 3.960 0.009 0.000 0.234 923 G HA3 -0.191 3.774 3.960 0.009 0.000 0.234 923 G C 0.259 175.114 174.900 -0.076 0.000 0.989 923 G CA 0.340 45.400 45.100 -0.066 0.000 0.676 923 G HN 0.281 nan 8.290 nan 0.000 0.522 924 M N 0.865 120.418 119.600 -0.078 0.000 3.179 924 M HA 0.477 4.963 4.480 0.009 0.000 0.267 924 M C 0.542 176.790 176.300 -0.087 0.000 1.212 924 M CA -0.303 54.959 55.300 -0.063 0.000 1.105 924 M CB -0.578 31.998 32.600 -0.039 0.000 1.211 924 M HN 0.823 nan 8.290 nan 0.000 0.541 925 V N -2.031 117.804 119.914 -0.132 0.000 3.188 925 V HA 0.606 4.731 4.120 0.009 0.000 0.305 925 V C -0.829 175.175 176.094 -0.151 0.000 1.232 925 V CA -1.217 60.974 62.300 -0.182 0.000 1.043 925 V CB 2.978 34.534 31.823 -0.446 0.000 1.068 925 V HN 0.352 nan 8.190 nan 0.000 0.439 926 K N 3.029 123.357 120.400 -0.121 0.000 2.300 926 K HA 0.547 4.873 4.320 0.009 0.000 0.264 926 K C -2.678 173.844 176.600 -0.131 0.000 1.083 926 K CA -1.992 54.231 56.287 -0.106 0.000 0.958 926 K CB 1.209 33.672 32.500 -0.063 0.000 1.318 926 K HN 0.635 nan 8.250 nan 0.000 0.448 927 P HA 0.040 nan 4.420 nan 0.000 0.271 927 P C -0.662 176.504 177.300 -0.225 0.000 1.216 927 P CA -0.034 62.854 63.100 -0.355 0.000 0.771 927 P CB 0.657 31.877 31.700 -0.799 0.000 0.864 928 L N 3.673 124.858 121.223 -0.063 0.000 2.334 928 L HA 0.481 4.826 4.340 0.009 0.000 0.277 928 L C 0.353 177.187 176.870 -0.060 0.000 1.075 928 L CA -0.637 54.166 54.840 -0.061 0.000 0.804 928 L CB 0.496 42.531 42.059 -0.040 0.000 1.174 928 L HN 0.225 nan 8.230 nan 0.000 0.438 929 L N 1.418 122.545 121.223 -0.160 0.000 2.388 929 L HA 0.344 4.690 4.340 0.009 0.000 0.264 929 L C -0.089 176.606 176.870 -0.291 0.000 0.998 929 L CA -0.421 54.347 54.840 -0.121 0.000 0.817 929 L CB 2.525 44.573 42.059 -0.019 0.000 1.338 929 L HN 0.475 nan 8.230 nan 0.000 0.414 930 F N -0.363 119.490 119.950 -0.163 0.000 2.473 930 F HA 0.090 4.623 4.527 0.009 0.000 0.294 930 F C 0.816 176.264 175.800 -0.587 0.000 1.103 930 F CA 0.332 58.096 58.000 -0.394 0.000 1.442 930 F CB 0.300 38.925 39.000 -0.626 0.000 1.097 930 F HN 0.366 nan 8.300 nan 0.000 0.547 931 H N 0.104 119.309 119.070 0.225 0.000 2.589 931 H HA 0.403 4.964 4.556 0.009 0.000 0.351 931 H C 0.494 175.895 175.328 0.122 0.000 1.074 931 H CA -0.650 55.508 56.048 0.183 0.000 1.203 931 H CB 0.668 30.542 29.762 0.187 0.000 1.558 931 H HN -0.011 nan 8.280 nan 0.000 0.522 932 K N 0.000 120.522 120.400 0.204 0.000 2.780 932 K HA 0.000 4.326 4.320 0.009 0.000 0.191 932 K CA 0.000 56.365 56.287 0.130 0.000 0.838 932 K CB 0.000 32.574 32.500 0.123 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543