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 1e3k_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNTKPDTS 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 0.000 176.003 176.000 0.006 0.000 1.003 682 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 682 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 683 L N 0.958 122.185 121.223 0.007 0.000 2.513 683 L HA 0.407 4.761 4.340 0.023 0.000 0.222 683 L C 0.280 177.155 176.870 0.009 0.000 1.096 683 L CA 0.581 55.425 54.840 0.007 0.000 0.857 683 L CB 0.686 42.749 42.059 0.008 0.000 1.026 683 L HN 0.475 nan 8.230 nan 0.000 0.469 684 I N 2.921 123.498 120.570 0.011 0.000 2.379 684 I HA 0.185 4.369 4.170 0.023 0.000 0.290 684 I C -1.826 174.297 176.117 0.009 0.000 1.063 684 I CA -2.730 58.578 61.300 0.013 0.000 1.351 684 I CB 0.193 38.203 38.000 0.017 0.000 1.410 684 I HN -0.011 nan 8.210 nan 0.000 0.505 685 P HA 0.096 nan 4.420 nan 0.000 0.264 685 P C -2.138 175.163 177.300 0.003 0.000 1.183 685 P CA -0.965 62.136 63.100 0.001 0.000 0.763 685 P CB -0.016 31.683 31.700 -0.002 0.000 0.807 686 P HA -0.168 nan 4.420 nan 0.000 0.215 686 P C 1.615 178.918 177.300 0.004 0.000 1.153 686 P CA 0.803 63.903 63.100 0.000 0.000 0.853 686 P CB -0.183 31.513 31.700 -0.006 0.000 0.788 687 L N -0.382 120.838 121.223 -0.005 0.000 2.013 687 L HA -0.173 4.181 4.340 0.023 0.000 0.212 687 L C 2.261 179.157 176.870 0.043 0.000 1.073 687 L CA 1.785 56.630 54.840 0.008 0.000 0.753 687 L CB -1.343 40.692 42.059 -0.039 0.000 0.890 687 L HN -0.102 nan 8.230 nan 0.000 0.432 688 I N -0.642 119.950 120.570 0.036 0.000 2.454 688 I HA -0.306 3.878 4.170 0.023 0.000 0.254 688 I C 1.716 177.858 176.117 0.042 0.000 1.156 688 I CA 1.469 62.796 61.300 0.044 0.000 1.433 688 I CB -0.436 37.584 38.000 0.032 0.000 1.082 688 I HN 0.451 nan 8.210 nan 0.000 0.432 689 N N 0.432 119.153 118.700 0.035 0.000 2.376 689 N HA -0.027 4.727 4.740 0.023 0.000 0.177 689 N C 1.943 177.481 175.510 0.046 0.000 1.024 689 N CA 0.322 53.394 53.050 0.037 0.000 0.893 689 N CB 0.177 38.681 38.487 0.029 0.000 0.980 689 N HN 0.291 nan 8.380 nan 0.000 0.439 690 L N 1.229 122.480 121.223 0.047 0.000 2.044 690 L HA -0.054 4.300 4.340 0.023 0.000 0.205 690 L C 1.873 178.791 176.870 0.079 0.000 1.075 690 L CA 0.906 55.778 54.840 0.053 0.000 0.747 690 L CB -0.226 41.856 42.059 0.038 0.000 0.903 690 L HN 0.192 nan 8.230 nan 0.000 0.435 691 L N -0.621 120.660 121.223 0.097 0.000 2.011 691 L HA -0.371 3.983 4.340 0.023 0.000 0.225 691 L C 2.719 179.662 176.870 0.122 0.000 1.084 691 L CA 1.968 56.886 54.840 0.131 0.000 0.791 691 L CB -0.748 41.383 42.059 0.120 0.000 0.898 691 L HN 0.414 nan 8.230 nan 0.000 0.440 692 M N 0.672 120.321 119.600 0.082 0.000 2.471 692 M HA -0.308 4.185 4.480 0.023 0.000 0.260 692 M C 2.633 178.990 176.300 0.094 0.000 1.065 692 M CA 2.747 58.092 55.300 0.074 0.000 1.075 692 M CB -0.560 32.075 32.600 0.059 0.000 1.258 692 M HN 0.426 nan 8.290 nan 0.000 0.457 693 S N -0.288 115.464 115.700 0.086 0.000 2.399 693 S HA -0.146 4.337 4.470 0.023 0.000 0.231 693 S C 1.765 176.432 174.600 0.112 0.000 1.022 693 S CA 1.533 59.784 58.200 0.085 0.000 0.983 693 S CB -1.375 61.865 63.200 0.066 0.000 0.803 693 S HN 0.734 nan 8.310 nan 0.000 0.480 694 I N -1.004 119.654 120.570 0.147 0.000 3.427 694 I HA 0.320 4.503 4.170 0.023 0.000 0.288 694 I C 0.649 176.954 176.117 0.313 0.000 1.249 694 I CA -0.217 61.201 61.300 0.196 0.000 1.421 694 I CB -0.575 37.514 38.000 0.147 0.000 1.086 694 I HN -0.025 nan 8.210 nan 0.000 0.448 695 E N 3.672 124.031 120.200 0.265 0.000 2.765 695 E HA 0.038 4.401 4.350 0.023 0.000 0.256 695 E C -2.049 174.633 176.600 0.137 0.000 0.935 695 E CA -1.110 55.388 56.400 0.163 0.000 0.954 695 E CB 0.031 29.785 29.700 0.090 0.000 0.908 695 E HN 0.206 nan 8.360 nan 0.000 0.500 696 P HA -0.011 nan 4.420 nan 0.000 0.267 696 P C -0.655 176.708 177.300 0.106 0.000 1.201 696 P CA -0.061 63.103 63.100 0.107 0.000 0.775 696 P CB 0.508 32.250 31.700 0.071 0.000 0.854 697 D N 0.495 120.963 120.400 0.114 0.000 2.358 697 D HA 0.118 4.771 4.640 0.023 0.000 0.244 697 D C -0.424 175.959 176.300 0.137 0.000 1.163 697 D CA -0.405 53.669 54.000 0.124 0.000 0.945 697 D CB 0.667 41.541 40.800 0.123 0.000 1.152 697 D HN 0.121 nan 8.370 nan 0.000 0.451 698 V N 1.782 121.784 119.914 0.148 0.000 2.740 698 V HA 0.266 4.400 4.120 0.023 0.000 0.303 698 V C -0.338 175.847 176.094 0.153 0.000 1.054 698 V CA -0.306 62.061 62.300 0.112 0.000 1.106 698 V CB 0.528 32.368 31.823 0.028 0.000 0.957 698 V HN 0.330 nan 8.190 nan 0.000 0.486 699 I N 6.223 126.858 120.570 0.109 0.000 2.339 699 I HA 0.410 4.594 4.170 0.023 0.000 0.290 699 I C -0.233 175.961 176.117 0.127 0.000 0.994 699 I CA -0.483 60.923 61.300 0.176 0.000 1.191 699 I CB 0.811 38.887 38.000 0.127 0.000 1.343 699 I HN 0.668 nan 8.210 nan 0.000 0.458 700 Y N 3.655 123.973 120.300 0.031 0.000 2.299 700 Y HA 0.346 4.910 4.550 0.023 0.000 0.335 700 Y C 1.393 177.305 175.900 0.020 0.000 1.287 700 Y CA -0.657 57.451 58.100 0.013 0.000 1.424 700 Y CB 0.530 38.998 38.460 0.015 0.000 1.326 700 Y HN 0.651 nan 8.280 nan 0.000 0.567 701 A N 0.884 123.802 122.820 0.163 0.000 2.132 701 A HA 0.321 4.655 4.320 0.023 0.000 0.213 701 A C 1.674 179.338 177.584 0.132 0.000 1.154 701 A CA 0.476 52.580 52.037 0.112 0.000 0.753 701 A CB -1.090 17.942 19.000 0.054 0.000 0.826 701 A HN 1.402 nan 8.150 nan 0.000 0.469 702 G N 0.114 109.006 108.800 0.153 0.000 2.338 702 G HA2 -0.287 3.687 3.960 0.023 0.000 0.296 702 G HA3 -0.287 3.687 3.960 0.023 0.000 0.296 702 G C -0.017 174.940 174.900 0.094 0.000 1.040 702 G CA 0.596 45.756 45.100 0.101 0.000 1.004 702 G HN 0.966 nan 8.290 nan 0.000 0.509 703 H N -0.253 118.826 119.070 0.014 0.000 2.467 703 H HA 0.513 5.083 4.556 0.023 0.000 0.326 703 H C 1.196 176.519 175.328 -0.008 0.000 1.094 703 H CA 0.514 56.556 56.048 -0.009 0.000 1.253 703 H CB 1.230 30.980 29.762 -0.020 0.000 1.439 703 H HN 0.312 nan 8.280 nan 0.000 0.479 704 D N 3.060 123.100 120.400 -0.600 0.000 2.219 704 D HA -0.209 4.445 4.640 0.023 0.000 0.205 704 D C 1.562 177.702 176.300 -0.266 0.000 0.970 704 D CA 2.142 55.952 54.000 -0.318 0.000 0.851 704 D CB -0.764 39.901 40.800 -0.225 0.000 0.943 704 D HN 0.959 nan 8.370 nan 0.000 0.488 705 N N -1.838 116.651 118.700 -0.353 0.000 2.119 705 N HA -0.324 4.429 4.740 0.023 0.000 0.218 705 N C 2.635 178.116 175.510 -0.049 0.000 0.582 705 N CA 4.493 57.493 53.050 -0.084 0.000 3.971 705 N CB -2.456 36.066 38.487 0.057 0.000 0.769 705 N HN 1.752 nan 8.380 nan 0.000 0.281 706 T N -1.053 113.468 114.554 -0.055 0.000 1.881 706 T HA 0.208 4.571 4.350 0.023 0.000 0.144 706 T C 1.607 176.285 174.700 -0.037 0.000 1.872 706 T CA 4.910 66.984 62.100 -0.043 0.000 0.930 706 T CB -1.706 67.128 68.868 -0.056 0.000 0.811 706 T HN 2.320 nan 8.240 nan 0.000 0.402 707 K N 2.752 123.119 120.400 -0.055 0.000 2.118 707 K HA 0.643 4.976 4.320 0.023 0.000 0.254 707 K C -2.432 174.149 176.600 -0.031 0.000 0.961 707 K CA -1.254 55.012 56.287 -0.036 0.000 0.876 707 K CB 0.095 32.575 32.500 -0.035 0.000 1.077 707 K HN 0.766 nan 8.250 nan 0.000 0.440 708 P HA 0.042 nan 4.420 nan 0.000 0.258 708 P C -1.006 176.295 177.300 0.003 0.000 1.187 708 P CA -0.220 62.881 63.100 0.002 0.000 0.767 708 P CB -0.051 31.651 31.700 0.003 0.000 0.770 709 D N 1.695 122.108 120.400 0.022 0.000 2.923 709 D HA -0.056 4.597 4.640 0.023 0.000 0.220 709 D C 1.061 177.365 176.300 0.006 0.000 1.099 709 D CA 1.019 55.036 54.000 0.028 0.000 0.807 709 D CB 0.233 41.061 40.800 0.047 0.000 1.155 709 D HN 0.400 nan 8.370 nan 0.000 0.524 710 T N -0.438 114.110 114.554 -0.010 0.000 2.910 710 T HA 0.326 4.689 4.350 0.023 0.000 0.279 710 T C 1.276 175.951 174.700 -0.042 0.000 0.989 710 T CA -0.607 61.482 62.100 -0.017 0.000 0.968 710 T CB 1.319 70.177 68.868 -0.016 0.000 1.135 710 T HN 0.072 nan 8.240 nan 0.000 0.562 711 S N 0.263 115.934 115.700 -0.047 0.000 2.470 711 S HA 0.001 4.485 4.470 0.023 0.000 0.225 711 S C 2.278 176.800 174.600 -0.130 0.000 1.006 711 S CA 0.983 59.123 58.200 -0.101 0.000 0.934 711 S CB -0.391 62.775 63.200 -0.057 0.000 0.778 711 S HN 0.837 nan 8.310 nan 0.000 0.517 712 S N 1.955 117.609 115.700 -0.077 0.000 2.368 712 S HA -0.114 4.370 4.470 0.023 0.000 0.224 712 S C 2.062 176.618 174.600 -0.074 0.000 1.029 712 S CA 1.235 59.396 58.200 -0.065 0.000 0.988 712 S CB -0.747 62.435 63.200 -0.030 0.000 0.838 712 S HN 0.563 nan 8.310 nan 0.000 0.462 713 S N 1.763 117.427 115.700 -0.060 0.000 2.368 713 S HA -0.039 4.444 4.470 0.023 0.000 0.224 713 S C 1.859 176.434 174.600 -0.041 0.000 1.029 713 S CA 0.831 59.004 58.200 -0.044 0.000 0.988 713 S CB -0.647 62.535 63.200 -0.031 0.000 0.838 713 S HN 0.283 nan 8.310 nan 0.000 0.462 714 L N 1.705 122.878 121.223 -0.083 0.000 1.994 714 L HA 0.077 4.430 4.340 0.023 0.000 0.208 714 L C 2.570 179.287 176.870 -0.256 0.000 1.071 714 L CA 1.620 56.366 54.840 -0.156 0.000 0.745 714 L CB -1.154 40.755 42.059 -0.250 0.000 0.892 714 L HN 0.387 nan 8.230 nan 0.000 0.431 715 L N -1.201 119.835 121.223 -0.312 0.000 1.990 715 L HA -0.313 4.040 4.340 0.023 0.000 0.213 715 L C 2.362 179.105 176.870 -0.213 0.000 1.072 715 L CA 2.262 56.937 54.840 -0.275 0.000 0.755 715 L CB -1.122 40.806 42.059 -0.219 0.000 0.889 715 L HN 0.332 nan 8.230 nan 0.000 0.432 716 T N -1.194 113.270 114.554 -0.151 0.000 2.788 716 T HA -0.172 4.192 4.350 0.023 0.000 0.268 716 T C 2.174 176.823 174.700 -0.084 0.000 1.044 716 T CA 1.612 63.643 62.100 -0.115 0.000 1.139 716 T CB -0.033 68.801 68.868 -0.056 0.000 0.867 716 T HN 0.237 nan 8.240 nan 0.000 0.454 717 S N 0.635 116.308 115.700 -0.046 0.000 2.356 717 S HA 0.042 4.526 4.470 0.023 0.000 0.223 717 S C 2.002 176.566 174.600 -0.060 0.000 1.032 717 S CA 0.696 58.900 58.200 0.007 0.000 1.005 717 S CB -0.488 62.804 63.200 0.153 0.000 0.867 717 S HN 0.364 nan 8.310 nan 0.000 0.449 718 L N 1.430 122.567 121.223 -0.142 0.000 2.064 718 L HA -0.264 4.089 4.340 0.023 0.000 0.216 718 L C 2.216 179.042 176.870 -0.073 0.000 1.077 718 L CA 1.448 56.193 54.840 -0.158 0.000 0.766 718 L CB -0.698 41.220 42.059 -0.236 0.000 0.890 718 L HN 0.335 nan 8.230 nan 0.000 0.435 719 N N -0.809 117.830 118.700 -0.102 0.000 2.173 719 N HA -0.180 4.573 4.740 0.023 0.000 0.184 719 N C 1.760 177.261 175.510 -0.016 0.000 1.025 719 N CA 0.894 53.887 53.050 -0.095 0.000 0.852 719 N CB -0.210 38.136 38.487 -0.235 0.000 0.998 719 N HN 0.217 nan 8.380 nan 0.000 0.427 720 Q N 1.015 120.805 119.800 -0.016 0.000 2.061 720 Q HA -0.057 4.296 4.340 0.023 0.000 0.204 720 Q C 2.034 178.058 176.000 0.040 0.000 0.984 720 Q CA 1.207 57.021 55.803 0.018 0.000 0.846 720 Q CB -0.709 28.042 28.738 0.022 0.000 0.902 720 Q HN 0.389 nan 8.270 nan 0.000 0.421 721 L N -0.133 121.112 121.223 0.038 0.000 2.042 721 L HA -0.065 4.289 4.340 0.023 0.000 0.210 721 L C 2.046 178.972 176.870 0.093 0.000 1.076 721 L CA 2.403 57.281 54.840 0.062 0.000 0.749 721 L CB -1.069 41.013 42.059 0.037 0.000 0.893 721 L HN 0.343 nan 8.230 nan 0.000 0.432 722 G N -1.192 107.674 108.800 0.110 0.000 2.480 722 G HA2 -0.376 3.598 3.960 0.023 0.000 0.216 722 G HA3 -0.376 3.598 3.960 0.023 0.000 0.216 722 G C 1.379 176.364 174.900 0.141 0.000 1.200 722 G CA 0.917 46.123 45.100 0.177 0.000 0.782 722 G HN 0.451 nan 8.290 nan 0.000 0.554 723 E N 0.628 120.876 120.200 0.079 0.000 2.068 723 E HA -0.212 4.151 4.350 0.023 0.000 0.207 723 E C 2.641 179.279 176.600 0.063 0.000 1.032 723 E CA 1.540 57.969 56.400 0.047 0.000 0.839 723 E CB -0.192 29.528 29.700 0.034 0.000 0.758 723 E HN 0.385 nan 8.360 nan 0.000 0.457 724 R N -0.254 120.291 120.500 0.075 0.000 2.189 724 R HA -0.009 4.345 4.340 0.023 0.000 0.223 724 R C 2.380 178.738 176.300 0.097 0.000 1.092 724 R CA 1.260 57.409 56.100 0.082 0.000 0.989 724 R CB -0.074 30.278 30.300 0.087 0.000 0.876 724 R HN 0.331 nan 8.270 nan 0.000 0.457 725 Q N -0.686 119.181 119.800 0.112 0.000 2.302 725 Q HA 0.034 4.387 4.340 0.023 0.000 0.202 725 Q C 1.458 177.538 176.000 0.133 0.000 0.936 725 Q CA 0.447 56.324 55.803 0.124 0.000 0.886 725 Q CB 0.159 28.983 28.738 0.144 0.000 0.986 725 Q HN 0.172 nan 8.270 nan 0.000 0.487 726 L N 0.505 121.804 121.223 0.128 0.000 2.209 726 L HA -0.029 4.324 4.340 0.023 0.000 0.207 726 L C 1.907 178.830 176.870 0.088 0.000 1.094 726 L CA 1.023 55.930 54.840 0.112 0.000 0.790 726 L CB -0.421 41.664 42.059 0.042 0.000 0.932 726 L HN 0.162 nan 8.230 nan 0.000 0.447 727 L N -1.105 120.162 121.223 0.073 0.000 2.043 727 L HA -0.219 4.135 4.340 0.023 0.000 0.212 727 L C 2.528 179.460 176.870 0.102 0.000 1.075 727 L CA 2.086 56.971 54.840 0.076 0.000 0.752 727 L CB -0.693 41.403 42.059 0.063 0.000 0.891 727 L HN 0.289 nan 8.230 nan 0.000 0.432 728 S N -1.751 114.014 115.700 0.110 0.000 2.406 728 S HA -0.088 4.396 4.470 0.023 0.000 0.228 728 S C 1.851 176.548 174.600 0.161 0.000 1.020 728 S CA 1.032 59.306 58.200 0.124 0.000 0.965 728 S CB -0.156 63.108 63.200 0.105 0.000 0.798 728 S HN 0.321 nan 8.310 nan 0.000 0.488 729 V N 1.447 121.454 119.914 0.156 0.000 2.515 729 V HA -0.103 4.031 4.120 0.023 0.000 0.250 729 V C 2.174 178.423 176.094 0.259 0.000 1.058 729 V CA 1.410 63.844 62.300 0.224 0.000 1.064 729 V CB -0.442 31.493 31.823 0.187 0.000 0.675 729 V HN 0.377 nan 8.190 nan 0.000 0.461 730 V N -0.291 119.730 119.914 0.178 0.000 2.323 730 V HA -0.195 3.939 4.120 0.023 0.000 0.244 730 V C 2.414 178.600 176.094 0.153 0.000 1.041 730 V CA 1.588 63.981 62.300 0.156 0.000 1.025 730 V CB -0.826 31.065 31.823 0.113 0.000 0.656 730 V HN 0.498 nan 8.190 nan 0.000 0.451 731 K N -0.524 119.965 120.400 0.149 0.000 2.074 731 K HA -0.281 4.052 4.320 0.023 0.000 0.209 731 K C 1.967 178.669 176.600 0.169 0.000 1.048 731 K CA 2.265 58.635 56.287 0.138 0.000 0.926 731 K CB -0.455 32.121 32.500 0.127 0.000 0.713 731 K HN 0.689 nan 8.250 nan 0.000 0.444 732 W N 2.453 123.770 121.300 0.028 0.000 2.353 732 W HA -0.263 4.409 4.660 0.020 0.000 0.319 732 W C 2.566 179.080 176.519 -0.008 0.000 1.207 732 W CA 2.493 59.843 57.345 0.007 0.000 1.291 732 W CB -0.704 28.749 29.460 -0.011 0.000 1.159 732 W HN 0.149 nan 8.180 nan 0.000 0.478 733 S N 1.132 116.819 115.700 -0.022 0.000 2.392 733 S HA -0.320 4.164 4.470 0.023 0.000 0.232 733 S C 1.765 176.318 174.600 -0.078 0.000 1.041 733 S CA 1.925 59.949 58.200 -0.293 0.000 1.026 733 S CB -0.788 62.289 63.200 -0.206 0.000 0.845 733 S HN 0.467 nan 8.310 nan 0.000 0.465 734 K N 0.785 121.195 120.400 0.017 0.000 2.283 734 K HA 0.128 4.461 4.320 0.023 0.000 0.202 734 K C 1.583 178.175 176.600 -0.012 0.000 1.048 734 K CA 1.057 57.365 56.287 0.035 0.000 0.948 734 K CB -0.303 32.225 32.500 0.047 0.000 0.742 734 K HN 0.412 nan 8.250 nan 0.000 0.458 735 S N 0.874 116.536 115.700 -0.064 0.000 2.557 735 S HA 0.091 4.575 4.470 0.023 0.000 0.223 735 S C 0.144 174.660 174.600 -0.140 0.000 0.969 735 S CA -0.494 57.664 58.200 -0.071 0.000 0.927 735 S CB 0.038 63.215 63.200 -0.039 0.000 0.806 735 S HN 0.170 nan 8.310 nan 0.000 0.489 736 L N 2.689 123.766 121.223 -0.243 0.000 2.289 736 L HA 0.526 4.880 4.340 0.023 0.000 0.285 736 L C -3.024 173.802 176.870 -0.072 0.000 1.049 736 L CA -1.982 52.675 54.840 -0.306 0.000 0.804 736 L CB 0.449 42.033 42.059 -0.791 0.000 1.195 736 L HN -0.233 nan 8.230 nan 0.000 0.428 737 P HA 0.226 nan 4.420 nan 0.000 0.262 737 P C 0.537 177.910 177.300 0.121 0.000 1.199 737 P CA 1.194 64.333 63.100 0.066 0.000 0.763 737 P CB 0.745 32.477 31.700 0.053 0.000 0.790 738 G N 3.136 111.988 108.800 0.086 0.000 2.358 738 G HA2 -0.392 3.581 3.960 0.023 0.000 0.224 738 G HA3 -0.392 3.581 3.960 0.023 0.000 0.224 738 G C 1.056 176.025 174.900 0.116 0.000 1.073 738 G CA 0.132 45.294 45.100 0.103 0.000 0.635 738 G HN 0.443 nan 8.290 nan 0.000 0.509 739 F N 2.993 122.925 119.950 -0.030 0.000 2.087 739 F HA -0.128 4.410 4.527 0.019 0.000 0.299 739 F C 2.814 178.597 175.800 -0.029 0.000 1.100 739 F CA 2.602 60.573 58.000 -0.049 0.000 1.226 739 F CB -0.130 38.788 39.000 -0.137 0.000 0.983 739 F HN 0.443 nan 8.300 nan 0.000 0.479 740 R N 0.013 120.492 120.500 -0.035 0.000 2.328 740 R HA 0.036 4.390 4.340 0.023 0.000 0.200 740 R C 0.504 176.742 176.300 -0.104 0.000 0.983 740 R CA 1.245 57.285 56.100 -0.098 0.000 1.062 740 R CB -1.087 29.189 30.300 -0.040 0.000 0.956 740 R HN 0.432 nan 8.270 nan 0.000 0.479 741 N N 0.542 119.192 118.700 -0.084 0.000 2.205 741 N HA 0.152 4.905 4.740 0.023 0.000 0.201 741 N C -0.512 174.961 175.510 -0.062 0.000 1.128 741 N CA -0.468 52.547 53.050 -0.057 0.000 0.867 741 N CB 0.380 38.855 38.487 -0.021 0.000 0.996 741 N HN 0.023 nan 8.380 nan 0.000 0.503 742 L N 0.906 122.055 121.223 -0.122 0.000 2.452 742 L HA 0.105 4.459 4.340 0.023 0.000 0.267 742 L C 1.106 177.906 176.870 -0.116 0.000 1.188 742 L CA -0.531 54.241 54.840 -0.113 0.000 0.821 742 L CB 0.177 42.138 42.059 -0.164 0.000 1.102 742 L HN 0.265 nan 8.230 nan 0.000 0.470 743 H N 2.329 121.319 119.070 -0.133 0.000 3.140 743 H HA -0.079 4.493 4.556 0.025 0.000 0.316 743 H C 1.075 176.316 175.328 -0.145 0.000 0.986 743 H CA 0.099 56.076 56.048 -0.118 0.000 1.397 743 H CB 0.813 30.520 29.762 -0.092 0.000 1.377 743 H HN 0.497 nan 8.280 nan 0.000 0.585 744 I N 4.896 125.215 120.570 -0.419 0.000 2.141 744 I HA -0.420 3.764 4.170 0.023 0.000 0.243 744 I C 2.189 178.246 176.117 -0.099 0.000 1.035 744 I CA 1.483 62.638 61.300 -0.241 0.000 1.302 744 I CB -1.014 36.858 38.000 -0.213 0.000 1.006 744 I HN 0.691 nan 8.210 nan 0.000 0.413 745 D N 0.660 121.076 120.400 0.028 0.000 2.137 745 D HA -0.215 4.438 4.640 0.023 0.000 0.189 745 D C 1.844 178.123 176.300 -0.034 0.000 0.998 745 D CA 1.748 55.778 54.000 0.051 0.000 0.839 745 D CB -0.404 40.504 40.800 0.179 0.000 0.962 745 D HN 0.336 nan 8.370 nan 0.000 0.446 746 D N 0.056 120.430 120.400 -0.044 0.000 2.149 746 D HA -0.173 4.481 4.640 0.023 0.000 0.194 746 D C 2.191 178.404 176.300 -0.146 0.000 1.001 746 D CA 1.042 54.968 54.000 -0.123 0.000 0.849 746 D CB -0.224 40.523 40.800 -0.089 0.000 0.939 746 D HN 0.376 nan 8.370 nan 0.000 0.449 747 Q N -0.521 119.152 119.800 -0.211 0.000 2.079 747 Q HA -0.064 4.290 4.340 0.023 0.000 0.200 747 Q C 2.416 178.469 176.000 0.088 0.000 0.974 747 Q CA 0.774 56.442 55.803 -0.225 0.000 0.840 747 Q CB -0.011 28.522 28.738 -0.341 0.000 0.898 747 Q HN 0.383 nan 8.270 nan 0.000 0.430 748 I N 0.294 120.869 120.570 0.008 0.000 2.179 748 I HA -0.272 3.912 4.170 0.023 0.000 0.242 748 I C 2.249 178.354 176.117 -0.020 0.000 1.088 748 I CA 1.347 62.658 61.300 0.019 0.000 1.357 748 I CB -0.678 37.315 38.000 -0.011 0.000 1.051 748 I HN 0.184 nan 8.210 nan 0.000 0.409 749 T N 1.969 116.448 114.554 -0.125 0.000 2.607 749 T HA -0.179 4.185 4.350 0.023 0.000 0.267 749 T C 1.932 176.431 174.700 -0.335 0.000 1.049 749 T CA 1.658 63.551 62.100 -0.345 0.000 1.162 749 T CB -0.734 67.808 68.868 -0.542 0.000 0.863 749 T HN 0.237 nan 8.240 nan 0.000 0.424 750 L N 0.261 121.418 121.223 -0.111 0.000 2.079 750 L HA -0.036 4.318 4.340 0.023 0.000 0.210 750 L C 2.594 179.600 176.870 0.227 0.000 1.081 750 L CA 1.198 56.102 54.840 0.107 0.000 0.752 750 L CB -0.830 41.399 42.059 0.283 0.000 0.896 750 L HN 0.230 nan 8.230 nan 0.000 0.433 751 I N -0.538 120.182 120.570 0.250 0.000 2.142 751 I HA -0.298 3.886 4.170 0.023 0.000 0.240 751 I C 2.722 179.021 176.117 0.304 0.000 1.078 751 I CA 1.316 62.764 61.300 0.247 0.000 1.343 751 I CB -0.326 37.806 38.000 0.220 0.000 1.046 751 I HN 0.305 nan 8.210 nan 0.000 0.405 752 Q N -0.003 119.942 119.800 0.242 0.000 2.062 752 Q HA -0.261 4.093 4.340 0.023 0.000 0.209 752 Q C 2.105 178.449 176.000 0.575 0.000 0.996 752 Q CA 2.120 58.088 55.803 0.276 0.000 0.859 752 Q CB -0.267 28.581 28.738 0.185 0.000 0.920 752 Q HN 0.452 nan 8.270 nan 0.000 0.415 753 Y N -0.339 120.107 120.300 0.243 0.000 2.639 753 Y HA -0.045 4.512 4.550 0.012 0.000 0.297 753 Y C 1.837 177.880 175.900 0.238 0.000 1.151 753 Y CA 0.915 59.148 58.100 0.221 0.000 1.335 753 Y CB -0.071 38.466 38.460 0.129 0.000 0.994 753 Y HN 0.132 nan 8.280 nan 0.000 0.548 754 S N -1.817 114.129 115.700 0.409 0.000 2.578 754 S HA 0.015 4.498 4.470 0.023 0.000 0.231 754 S C 1.389 176.078 174.600 0.147 0.000 0.994 754 S CA -0.557 57.784 58.200 0.234 0.000 0.956 754 S CB -0.825 62.476 63.200 0.168 0.000 0.870 754 S HN 0.585 nan 8.310 nan 0.000 0.494 755 W N 1.080 122.469 121.300 0.148 0.000 2.480 755 W HA 0.164 4.836 4.660 0.020 0.000 0.299 755 W C 1.525 178.099 176.519 0.091 0.000 1.187 755 W CA 0.428 57.837 57.345 0.106 0.000 1.347 755 W CB -1.316 28.210 29.460 0.109 0.000 1.121 755 W HN 0.315 nan 8.180 nan 0.000 0.533 756 M N 2.421 121.151 119.600 -1.450 0.000 2.308 756 M HA -0.301 4.193 4.480 0.023 0.000 0.257 756 M C 2.710 178.757 176.300 -0.422 0.000 1.070 756 M CA 3.222 57.943 55.300 -0.966 0.000 1.080 756 M CB -1.183 30.846 32.600 -0.951 0.000 1.274 756 M HN 0.103 nan 8.290 nan 0.000 0.434 757 S N -0.535 114.986 115.700 -0.299 0.000 2.382 757 S HA -0.097 4.386 4.470 0.023 0.000 0.228 757 S C 1.928 176.469 174.600 -0.098 0.000 1.027 757 S CA 1.337 59.428 58.200 -0.181 0.000 0.991 757 S CB -0.490 62.628 63.200 -0.138 0.000 0.823 757 S HN 0.539 nan 8.310 nan 0.000 0.469 758 L N 0.991 122.176 121.223 -0.064 0.000 2.013 758 L HA -0.189 4.164 4.340 0.023 0.000 0.212 758 L C 2.789 179.691 176.870 0.053 0.000 1.073 758 L CA 1.719 56.557 54.840 -0.004 0.000 0.753 758 L CB -0.702 41.356 42.059 -0.001 0.000 0.890 758 L HN 0.446 nan 8.230 nan 0.000 0.432 759 M N -1.055 118.564 119.600 0.032 0.000 2.088 759 M HA -0.263 4.231 4.480 0.023 0.000 0.256 759 M C 2.403 178.714 176.300 0.019 0.000 1.071 759 M CA 1.766 57.091 55.300 0.040 0.000 1.097 759 M CB -0.866 31.732 32.600 -0.004 0.000 1.315 759 M HN 0.169 nan 8.290 nan 0.000 0.406 760 V N -0.097 119.802 119.914 -0.025 0.000 2.307 760 V HA -0.262 3.871 4.120 0.023 0.000 0.245 760 V C 2.215 178.328 176.094 0.031 0.000 1.045 760 V CA 1.688 63.961 62.300 -0.045 0.000 1.024 760 V CB -0.596 31.164 31.823 -0.106 0.000 0.651 760 V HN 0.291 nan 8.190 nan 0.000 0.449 761 F N 1.680 121.597 119.950 -0.056 0.000 2.085 761 F HA -0.192 4.352 4.527 0.028 0.000 0.299 761 F C 2.074 178.024 175.800 0.250 0.000 1.096 761 F CA 2.043 60.086 58.000 0.071 0.000 1.227 761 F CB -0.939 38.132 39.000 0.118 0.000 0.983 761 F HN 0.221 nan 8.300 nan 0.000 0.482 762 G N -1.287 107.680 108.800 0.277 0.000 2.719 762 G HA2 -0.035 3.938 3.960 0.023 0.000 0.211 762 G HA3 -0.035 3.938 3.960 0.023 0.000 0.211 762 G C 1.546 176.505 174.900 0.099 0.000 1.140 762 G CA 0.489 45.766 45.100 0.295 0.000 0.790 762 G HN 0.422 nan 8.290 nan 0.000 0.529 763 L N 1.602 122.802 121.223 -0.038 0.000 1.955 763 L HA 0.126 4.479 4.340 0.023 0.000 0.213 763 L C 2.741 179.460 176.870 -0.252 0.000 1.072 763 L CA 2.661 57.365 54.840 -0.226 0.000 0.755 763 L CB -0.987 40.825 42.059 -0.410 0.000 0.888 763 L HN 0.180 nan 8.230 nan 0.000 0.432 764 G N -0.131 108.491 108.800 -0.297 0.000 2.833 764 G HA2 -0.439 3.535 3.960 0.023 0.000 0.226 764 G HA3 -0.439 3.535 3.960 0.023 0.000 0.226 764 G C 1.347 176.090 174.900 -0.262 0.000 1.228 764 G CA 1.375 46.207 45.100 -0.446 0.000 0.779 764 G HN 0.729 nan 8.290 nan 0.000 0.651 765 W N 1.437 122.618 121.300 -0.197 0.000 2.277 765 W HA -0.146 4.528 4.660 0.024 0.000 0.330 765 W C 2.796 179.198 176.519 -0.196 0.000 1.263 765 W CA 2.111 59.308 57.345 -0.247 0.000 1.211 765 W CB -0.565 28.242 29.460 -1.088 0.000 1.167 765 W HN 0.214 nan 8.180 nan 0.000 0.459 766 R N 0.311 120.630 120.500 -0.301 0.000 2.200 766 R HA -0.136 4.218 4.340 0.023 0.000 0.234 766 R C 2.523 178.647 176.300 -0.293 0.000 1.127 766 R CA 1.715 57.654 56.100 -0.269 0.000 0.989 766 R CB -0.433 29.921 30.300 0.089 0.000 0.869 766 R HN 0.133 nan 8.270 nan 0.000 0.459 767 S N -0.118 115.437 115.700 -0.241 0.000 2.357 767 S HA -0.137 4.347 4.470 0.023 0.000 0.221 767 S C 1.480 175.954 174.600 -0.211 0.000 1.031 767 S CA 0.820 58.896 58.200 -0.207 0.000 0.982 767 S CB -0.301 62.747 63.200 -0.254 0.000 0.853 767 S HN 0.375 nan 8.310 nan 0.000 0.458 768 Y N 2.544 122.623 120.300 -0.367 0.000 2.128 768 Y HA -0.131 4.434 4.550 0.024 0.000 0.284 768 Y C 2.254 177.832 175.900 -0.536 0.000 1.154 768 Y CA 1.628 59.497 58.100 -0.384 0.000 1.149 768 Y CB -0.247 38.015 38.460 -0.329 0.000 0.976 768 Y HN -0.007 nan 8.280 nan 0.000 0.505 769 K N -0.516 119.344 120.400 -0.901 0.000 2.025 769 K HA -0.135 4.198 4.320 0.023 0.000 0.207 769 K C 1.664 177.844 176.600 -0.701 0.000 1.049 769 K CA 1.993 57.686 56.287 -0.989 0.000 0.933 769 K CB -0.419 31.419 32.500 -1.103 0.000 0.714 769 K HN 0.649 nan 8.250 nan 0.000 0.438 770 H N -1.312 117.387 119.070 -0.618 0.000 2.827 770 H HA 0.117 4.687 4.556 0.023 0.000 0.269 770 H C 0.926 176.012 175.328 -0.403 0.000 1.031 770 H CA 0.368 56.093 56.048 -0.538 0.000 1.202 770 H CB 0.783 30.142 29.762 -0.672 0.000 1.511 770 H HN -0.031 nan 8.280 nan 0.000 0.517 771 V N -2.750 117.037 119.914 -0.212 0.000 3.070 771 V HA 0.329 4.463 4.120 0.023 0.000 0.355 771 V C 0.580 176.625 176.094 -0.082 0.000 1.400 771 V CA -0.447 61.789 62.300 -0.106 0.000 1.170 771 V CB 0.573 32.379 31.823 -0.027 0.000 1.169 771 V HN 0.176 nan 8.190 nan 0.000 0.554 772 S N 1.054 116.670 115.700 -0.140 0.000 3.445 772 S HA -0.202 4.282 4.470 0.023 0.000 0.319 772 S C 1.702 176.292 174.600 -0.018 0.000 1.209 772 S CA 1.634 59.769 58.200 -0.108 0.000 0.934 772 S CB -1.489 61.671 63.200 -0.067 0.000 0.999 772 S HN 2.565 nan 8.310 nan 0.000 0.582 773 G N -0.353 108.450 108.800 0.004 0.000 2.155 773 G HA2 -0.349 3.625 3.960 0.023 0.000 0.257 773 G HA3 -0.349 3.625 3.960 0.023 0.000 0.257 773 G C 0.214 175.263 174.900 0.248 0.000 0.983 773 G CA 0.906 46.069 45.100 0.105 0.000 0.676 773 G HN 0.586 nan 8.290 nan 0.000 0.528 774 Q N -0.869 119.049 119.800 0.196 0.000 2.219 774 Q HA 0.591 4.945 4.340 0.023 0.000 0.209 774 Q C 0.869 177.124 176.000 0.424 0.000 0.854 774 Q CA 0.479 56.450 55.803 0.281 0.000 0.960 774 Q CB 0.292 29.098 28.738 0.114 0.000 1.116 774 Q HN 0.670 nan 8.270 nan 0.000 0.500 775 M N 0.055 119.820 119.600 0.275 0.000 2.490 775 M HA 0.281 4.774 4.480 0.023 0.000 0.286 775 M C -1.478 174.652 176.300 -0.283 0.000 1.185 775 M CA -0.509 54.815 55.300 0.039 0.000 0.912 775 M CB 1.896 34.522 32.600 0.044 0.000 1.744 775 M HN -0.164 nan 8.290 nan 0.000 0.494 776 L N 2.291 123.211 121.223 -0.506 0.000 2.261 776 L HA 0.273 4.627 4.340 0.023 0.000 0.289 776 L C -0.765 175.914 176.870 -0.319 0.000 1.059 776 L CA -0.349 54.142 54.840 -0.583 0.000 0.816 776 L CB 0.320 41.957 42.059 -0.702 0.000 1.191 776 L HN 0.611 nan 8.230 nan 0.000 0.431 777 Y N 3.904 123.947 120.300 -0.428 0.000 2.832 777 Y HA 0.169 4.732 4.550 0.022 0.000 0.372 777 Y C 0.979 176.704 175.900 -0.291 0.000 1.238 777 Y CA -0.496 57.438 58.100 -0.277 0.000 1.713 777 Y CB -0.288 38.037 38.460 -0.225 0.000 1.809 777 Y HN 0.498 nan 8.280 nan 0.000 0.472 778 F N 1.499 121.306 119.950 -0.238 0.000 2.063 778 F HA -0.278 4.262 4.527 0.022 0.000 0.296 778 F C 1.548 177.188 175.800 -0.266 0.000 1.093 778 F CA 1.941 59.810 58.000 -0.218 0.000 1.229 778 F CB -0.515 38.366 39.000 -0.199 0.000 0.971 778 F HN 0.348 nan 8.300 nan 0.000 0.491 779 A N -2.612 120.021 122.820 -0.312 0.000 2.610 779 A HA 0.480 4.814 4.320 0.023 0.000 0.291 779 A C -2.055 175.077 177.584 -0.753 0.000 1.086 779 A CA -0.994 50.789 52.037 -0.424 0.000 0.677 779 A CB 0.399 19.281 19.000 -0.196 0.000 1.278 779 A HN -0.177 nan 8.150 nan 0.000 0.414 780 P HA -0.188 nan 4.420 nan 0.000 0.216 780 P C 0.593 177.687 177.300 -0.343 0.000 1.157 780 P CA 2.088 64.860 63.100 -0.547 0.000 0.880 780 P CB -0.090 31.253 31.700 -0.595 0.000 0.791 781 D N -1.470 118.805 120.400 -0.208 0.000 2.336 781 D HA 0.010 4.664 4.640 0.023 0.000 0.229 781 D C 0.252 176.505 176.300 -0.078 0.000 1.061 781 D CA 0.118 54.097 54.000 -0.035 0.000 0.875 781 D CB -0.323 40.562 40.800 0.142 0.000 0.904 781 D HN 0.116 nan 8.370 nan 0.000 0.525 782 L N 0.985 122.079 121.223 -0.215 0.000 2.529 782 L HA 0.413 4.766 4.340 0.023 0.000 0.258 782 L C -1.583 175.141 176.870 -0.242 0.000 1.032 782 L CA -0.694 53.987 54.840 -0.265 0.000 0.899 782 L CB 1.131 42.988 42.059 -0.337 0.000 1.174 782 L HN -0.123 nan 8.230 nan 0.000 0.458 783 I N 5.182 125.634 120.570 -0.196 0.000 2.330 783 I HA 0.347 4.531 4.170 0.023 0.000 0.286 783 I C -0.545 175.547 176.117 -0.043 0.000 1.025 783 I CA -0.279 60.935 61.300 -0.143 0.000 1.197 783 I CB 1.148 39.088 38.000 -0.100 0.000 1.358 783 I HN 0.335 nan 8.210 nan 0.000 0.467 784 L N 6.923 128.144 121.223 -0.003 0.000 2.257 784 L HA 0.376 4.729 4.340 0.023 0.000 0.290 784 L C 0.024 176.890 176.870 -0.007 0.000 1.044 784 L CA -0.699 54.148 54.840 0.013 0.000 0.810 784 L CB 0.598 42.692 42.059 0.057 0.000 1.193 784 L HN 0.646 nan 8.230 nan 0.000 0.425 785 N N 1.395 120.133 118.700 0.063 0.000 2.418 785 N HA 0.102 4.856 4.740 0.023 0.000 0.283 785 N C 0.518 176.152 175.510 0.206 0.000 1.267 785 N CA -0.625 52.510 53.050 0.141 0.000 0.975 785 N CB 0.697 39.259 38.487 0.125 0.000 1.167 785 N HN 0.291 nan 8.380 nan 0.000 0.581 786 E N -0.986 119.369 120.200 0.259 0.000 2.107 786 E HA -0.098 4.266 4.350 0.023 0.000 0.191 786 E C 1.241 177.966 176.600 0.208 0.000 0.982 786 E CA 0.968 57.544 56.400 0.293 0.000 0.809 786 E CB -0.189 29.638 29.700 0.212 0.000 0.756 786 E HN 0.485 nan 8.360 nan 0.000 0.459 787 Q N 0.492 120.376 119.800 0.139 0.000 1.554 787 Q HA -0.129 4.225 4.340 0.023 0.000 0.504 787 Q C 1.872 177.941 176.000 0.116 0.000 0.993 787 Q CA 1.678 57.539 55.803 0.097 0.000 0.887 787 Q CB -0.553 28.230 28.738 0.076 0.000 0.943 787 Q HN 0.143 nan 8.270 nan 0.000 0.379 788 R N -0.537 120.029 120.500 0.110 0.000 2.445 788 R HA -0.254 4.100 4.340 0.023 0.000 0.259 788 R C 1.463 177.870 176.300 0.179 0.000 1.064 788 R CA 2.064 58.238 56.100 0.122 0.000 0.969 788 R CB -0.752 29.608 30.300 0.099 0.000 0.865 788 R HN 0.377 nan 8.270 nan 0.000 0.486 789 M N -0.407 119.342 119.600 0.249 0.000 2.549 789 M HA 0.171 4.665 4.480 0.023 0.000 0.273 789 M C 1.757 178.259 176.300 0.336 0.000 1.213 789 M CA 0.498 56.012 55.300 0.357 0.000 0.976 789 M CB 0.550 33.375 32.600 0.375 0.000 1.457 789 M HN 0.017 nan 8.290 nan 0.000 0.485 790 K N 1.011 121.511 120.400 0.168 0.000 1.971 790 K HA -0.022 4.312 4.320 0.023 0.000 0.221 790 K C 1.192 177.828 176.600 0.059 0.000 1.050 790 K CA 2.078 58.392 56.287 0.044 0.000 0.967 790 K CB -1.915 nan 32.500 nan 0.000 0.733 790 K HN 0.637 nan 8.250 nan 0.000 0.445 791 E N 1.205 121.457 120.200 0.086 0.000 3.072 791 E HA 0.143 4.507 4.350 0.023 0.000 0.241 791 E C 1.082 177.786 176.600 0.173 0.000 0.962 791 E CA 0.552 57.011 56.400 0.098 0.000 0.955 791 E CB -0.827 28.925 29.700 0.086 0.000 0.899 791 E HN 0.622 nan 8.360 nan 0.000 0.547 792 S N 2.506 118.305 115.700 0.165 0.000 2.407 792 S HA -0.065 4.419 4.470 0.023 0.000 0.192 792 S C 2.116 176.909 174.600 0.323 0.000 1.169 792 S CA 2.022 60.386 58.200 0.272 0.000 1.496 792 S CB -0.406 62.932 63.200 0.230 0.000 0.918 792 S HN 1.818 nan 8.310 nan 0.000 0.388 793 S N -0.326 115.529 115.700 0.259 0.000 2.933 793 S HA -0.346 4.138 4.470 0.023 0.000 0.467 793 S C 0.989 175.845 174.600 0.425 0.000 1.198 793 S CA 2.386 60.773 58.200 0.313 0.000 2.572 793 S CB -1.776 61.617 63.200 0.322 0.000 1.953 793 S HN 0.751 nan 8.310 nan 0.000 0.493 794 F N 1.039 121.116 119.950 0.212 0.000 2.664 794 F HA 0.371 4.912 4.527 0.023 0.000 0.303 794 F C 1.235 177.056 175.800 0.035 0.000 1.092 794 F CA 0.191 58.236 58.000 0.075 0.000 1.305 794 F CB -0.171 38.900 39.000 0.118 0.000 1.054 794 F HN 0.497 nan 8.300 nan 0.000 0.565 795 Y N 0.115 120.460 120.300 0.076 0.000 2.114 795 Y HA -0.091 4.473 4.550 0.024 0.000 0.284 795 Y C 2.688 178.559 175.900 -0.050 0.000 1.119 795 Y CA 2.091 60.207 58.100 0.027 0.000 1.108 795 Y CB -1.018 37.489 38.460 0.079 0.000 0.995 795 Y HN 0.032 nan 8.280 nan 0.000 0.491 796 S N -0.032 115.629 115.700 -0.065 0.000 2.387 796 S HA -0.215 4.268 4.470 0.023 0.000 0.230 796 S C 2.017 176.490 174.600 -0.212 0.000 1.035 796 S CA 1.686 59.818 58.200 -0.114 0.000 1.014 796 S CB -0.795 62.436 63.200 0.052 0.000 0.836 796 S HN 0.491 nan 8.310 nan 0.000 0.466 797 L N 0.619 121.679 121.223 -0.271 0.000 2.068 797 L HA 0.064 4.418 4.340 0.023 0.000 0.204 797 L C 2.463 179.073 176.870 -0.433 0.000 1.076 797 L CA 1.678 56.293 54.840 -0.375 0.000 0.753 797 L CB -0.989 40.715 42.059 -0.593 0.000 0.910 797 L HN 0.358 nan 8.230 nan 0.000 0.439 798 C N -0.250 118.693 119.300 -0.596 0.000 2.403 798 C HA -0.157 4.316 4.460 0.023 0.000 0.282 798 C C 2.747 177.596 174.990 -0.234 0.000 1.297 798 C CA 0.613 59.339 59.018 -0.486 0.000 1.785 798 C CB -1.132 26.254 27.740 -0.592 0.000 1.963 798 C HN 0.538 nan 8.230 nan 0.000 0.507 799 L N -0.047 121.013 121.223 -0.272 0.000 1.990 799 L HA -0.203 4.151 4.340 0.023 0.000 0.213 799 L C 2.665 179.517 176.870 -0.031 0.000 1.072 799 L CA 2.186 56.949 54.840 -0.127 0.000 0.755 799 L CB -1.619 40.302 42.059 -0.229 0.000 0.889 799 L HN 0.346 nan 8.230 nan 0.000 0.432 800 T N -0.496 113.989 114.554 -0.115 0.000 2.777 800 T HA -0.173 4.191 4.350 0.023 0.000 0.266 800 T C 1.993 176.634 174.700 -0.097 0.000 1.040 800 T CA 1.126 63.170 62.100 -0.094 0.000 1.141 800 T CB -0.111 68.692 68.868 -0.109 0.000 0.868 800 T HN 0.192 nan 8.240 nan 0.000 0.444 801 M N -0.253 119.260 119.600 -0.145 0.000 2.088 801 M HA -0.174 4.319 4.480 0.023 0.000 0.256 801 M C 2.169 178.381 176.300 -0.146 0.000 1.071 801 M CA 1.738 56.930 55.300 -0.180 0.000 1.097 801 M CB -0.443 32.018 32.600 -0.232 0.000 1.315 801 M HN 0.362 nan 8.290 nan 0.000 0.406 802 W N 1.641 122.803 121.300 -0.230 0.000 2.389 802 W HA -0.212 4.461 4.660 0.022 0.000 0.267 802 W C 2.062 178.463 176.519 -0.197 0.000 1.219 802 W CA 1.451 58.669 57.345 -0.212 0.000 1.189 802 W CB -0.630 28.714 29.460 -0.193 0.000 1.129 802 W HN 0.454 nan 8.180 nan 0.000 0.581 803 Q N -0.598 119.253 119.800 0.084 0.000 2.170 803 Q HA -0.192 4.162 4.340 0.023 0.000 0.203 803 Q C 2.144 178.094 176.000 -0.083 0.000 0.976 803 Q CA 1.594 57.390 55.803 -0.011 0.000 0.858 803 Q CB -0.328 28.386 28.738 -0.041 0.000 0.907 803 Q HN 0.334 nan 8.270 nan 0.000 0.433 804 I N 1.056 121.525 120.570 -0.169 0.000 2.193 804 I HA -0.157 4.027 4.170 0.023 0.000 0.240 804 I C -0.745 175.039 176.117 -0.554 0.000 1.084 804 I CA 0.719 61.800 61.300 -0.365 0.000 1.365 804 I CB -1.363 36.375 38.000 -0.436 0.000 1.064 804 I HN 0.112 nan 8.210 nan 0.000 0.410 805 P HA -0.123 nan 4.420 nan 0.000 0.223 805 P C 1.317 178.557 177.300 -0.100 0.000 1.151 805 P CA 1.154 64.074 63.100 -0.301 0.000 0.787 805 P CB -0.076 31.526 31.700 -0.163 0.000 0.788 806 Q N 0.302 120.082 119.800 -0.034 0.000 2.079 806 Q HA -0.165 4.189 4.340 0.023 0.000 0.200 806 Q C 2.082 178.062 176.000 -0.034 0.000 0.974 806 Q CA 1.438 57.233 55.803 -0.013 0.000 0.840 806 Q CB -0.869 27.851 28.738 -0.031 0.000 0.898 806 Q HN 0.258 nan 8.270 nan 0.000 0.430 807 E N -0.233 119.928 120.200 -0.065 0.000 2.274 807 E HA -0.061 4.303 4.350 0.023 0.000 0.194 807 E C 1.387 178.026 176.600 0.065 0.000 0.996 807 E CA 0.449 56.847 56.400 -0.004 0.000 0.840 807 E CB -0.042 29.659 29.700 0.002 0.000 0.772 807 E HN 0.148 nan 8.360 nan 0.000 0.491 808 F N -0.685 119.092 119.950 -0.289 0.000 2.187 808 F HA -0.007 4.533 4.527 0.021 0.000 0.295 808 F C 2.255 177.592 175.800 -0.772 0.000 1.091 808 F CA 0.330 57.958 58.000 -0.619 0.000 1.308 808 F CB -0.957 37.456 39.000 -0.979 0.000 1.030 808 F HN -0.081 nan 8.300 nan 0.000 0.487 809 V N 0.361 120.154 119.914 -0.201 0.000 2.295 809 V HA -0.321 3.813 4.120 0.023 0.000 0.246 809 V C 2.537 178.670 176.094 0.064 0.000 1.049 809 V CA 2.233 64.619 62.300 0.143 0.000 1.024 809 V CB -0.520 31.402 31.823 0.166 0.000 0.648 809 V HN 0.224 nan 8.190 nan 0.000 0.447 810 K N -0.358 120.054 120.400 0.019 0.000 2.026 810 K HA -0.151 4.183 4.320 0.023 0.000 0.208 810 K C 1.907 178.519 176.600 0.019 0.000 1.048 810 K CA 1.800 58.099 56.287 0.020 0.000 0.929 810 K CB -0.221 32.287 32.500 0.013 0.000 0.713 810 K HN 0.392 nan 8.250 nan 0.000 0.439 811 L N 0.927 122.152 121.223 0.003 0.000 2.558 811 L HA 0.067 4.421 4.340 0.023 0.000 0.225 811 L C 0.005 176.875 176.870 -0.000 0.000 1.128 811 L CA 0.142 54.985 54.840 0.005 0.000 0.868 811 L CB -0.062 42.005 42.059 0.013 0.000 1.006 811 L HN 0.303 nan 8.230 nan 0.000 0.454 812 Q N 0.543 120.349 119.800 0.009 0.000 2.420 812 Q HA -0.182 4.172 4.340 0.023 0.000 0.367 812 Q C -0.700 175.328 176.000 0.047 0.000 1.369 812 Q CA -0.105 55.750 55.803 0.087 0.000 1.080 812 Q CB -0.767 28.032 28.738 0.102 0.000 1.223 812 Q HN 0.115 nan 8.270 nan 0.000 0.315 813 V N 2.426 122.300 119.914 -0.067 0.000 2.488 813 V HA 0.183 4.317 4.120 0.023 0.000 0.277 813 V C 0.806 177.016 176.094 0.193 0.000 1.046 813 V CA 0.395 62.640 62.300 -0.092 0.000 0.986 813 V CB 1.460 32.974 31.823 -0.514 0.000 0.989 813 V HN 0.621 nan 8.190 nan 0.000 0.475 814 S N 3.380 119.165 115.700 0.142 0.000 2.632 814 S HA 0.256 4.740 4.470 0.023 0.000 0.271 814 S C 0.847 175.536 174.600 0.150 0.000 1.260 814 S CA -0.433 57.878 58.200 0.185 0.000 1.010 814 S CB 1.443 64.695 63.200 0.086 0.000 0.965 814 S HN 0.705 nan 8.310 nan 0.000 0.534 815 Q N 0.758 120.655 119.800 0.162 0.000 2.152 815 Q HA -0.212 4.141 4.340 0.023 0.000 0.206 815 Q C 1.362 177.309 176.000 -0.090 0.000 0.985 815 Q CA 2.245 58.005 55.803 -0.072 0.000 0.863 815 Q CB -0.395 28.390 28.738 0.079 0.000 0.904 815 Q HN 0.826 nan 8.270 nan 0.000 0.422 816 E N 0.318 120.507 120.200 -0.018 0.000 2.072 816 E HA -0.125 4.239 4.350 0.023 0.000 0.190 816 E C 1.845 178.430 176.600 -0.024 0.000 0.982 816 E CA 1.521 57.915 56.400 -0.010 0.000 0.803 816 E CB -0.064 29.645 29.700 0.014 0.000 0.755 816 E HN 0.552 nan 8.360 nan 0.000 0.453 817 E N -0.121 120.068 120.200 -0.020 0.000 2.046 817 E HA -0.101 4.263 4.350 0.023 0.000 0.190 817 E C 1.693 178.273 176.600 -0.034 0.000 0.982 817 E CA 0.573 56.963 56.400 -0.017 0.000 0.800 817 E CB -0.253 29.440 29.700 -0.012 0.000 0.756 817 E HN 0.152 nan 8.360 nan 0.000 0.449 818 F N 1.851 121.632 119.950 -0.282 0.000 2.063 818 F HA -0.314 4.228 4.527 0.025 0.000 0.298 818 F C 1.793 177.463 175.800 -0.216 0.000 1.105 818 F CA 1.663 59.432 58.000 -0.385 0.000 1.215 818 F CB -0.385 37.948 39.000 -1.111 0.000 0.972 818 F HN -0.063 nan 8.300 nan 0.000 0.483 819 L N -0.787 120.201 121.223 -0.392 0.000 2.046 819 L HA -0.303 4.051 4.340 0.023 0.000 0.208 819 L C 2.628 179.377 176.870 -0.202 0.000 1.077 819 L CA 1.587 56.212 54.840 -0.358 0.000 0.747 819 L CB -1.156 40.817 42.059 -0.143 0.000 0.896 819 L HN 0.286 nan 8.230 nan 0.000 0.432 820 C N -0.498 118.750 119.300 -0.087 0.000 2.457 820 C HA -0.093 4.381 4.460 0.023 0.000 0.278 820 C C 2.761 177.715 174.990 -0.059 0.000 1.309 820 C CA 0.537 59.555 59.018 -0.001 0.000 1.735 820 C CB -0.772 27.009 27.740 0.068 0.000 1.992 820 C HN 0.524 nan 8.230 nan 0.000 0.493 821 M N 1.333 120.881 119.600 -0.087 0.000 2.388 821 M HA -0.030 4.464 4.480 0.023 0.000 0.265 821 M C 2.170 178.326 176.300 -0.239 0.000 1.088 821 M CA 1.250 56.484 55.300 -0.108 0.000 1.134 821 M CB -0.669 31.913 32.600 -0.031 0.000 1.384 821 M HN 0.371 nan 8.290 nan 0.000 0.447 822 K N 1.702 121.954 120.400 -0.247 0.000 2.026 822 K HA -0.089 4.245 4.320 0.023 0.000 0.208 822 K C 1.700 178.181 176.600 -0.199 0.000 1.048 822 K CA 1.462 57.548 56.287 -0.336 0.000 0.929 822 K CB -0.234 32.026 32.500 -0.401 0.000 0.713 822 K HN 0.135 nan 8.250 nan 0.000 0.439 823 V N 2.154 122.003 119.914 -0.109 0.000 2.332 823 V HA -0.271 3.863 4.120 0.023 0.000 0.248 823 V C 2.406 178.402 176.094 -0.163 0.000 1.055 823 V CA 1.799 64.023 62.300 -0.127 0.000 1.038 823 V CB -0.499 30.983 31.823 -0.568 0.000 0.651 823 V HN 0.353 nan 8.190 nan 0.000 0.450 824 L N -0.852 120.292 121.223 -0.132 0.000 2.081 824 L HA -0.229 4.124 4.340 0.023 0.000 0.212 824 L C 2.310 179.148 176.870 -0.053 0.000 1.080 824 L CA 1.592 56.406 54.840 -0.044 0.000 0.754 824 L CB -0.491 41.598 42.059 0.050 0.000 0.893 824 L HN 0.330 nan 8.230 nan 0.000 0.433 825 L N -0.993 120.148 121.223 -0.138 0.000 2.418 825 L HA -0.131 4.222 4.340 0.023 0.000 0.218 825 L C 2.251 179.114 176.870 -0.012 0.000 1.125 825 L CA -0.056 54.711 54.840 -0.122 0.000 0.835 825 L CB -0.135 41.762 42.059 -0.270 0.000 0.953 825 L HN 0.250 nan 8.230 nan 0.000 0.454 826 L N 0.042 121.269 121.223 0.006 0.000 2.156 826 L HA -0.069 4.285 4.340 0.023 0.000 0.208 826 L C 1.589 178.543 176.870 0.140 0.000 1.095 826 L CA 1.797 56.669 54.840 0.054 0.000 0.770 826 L CB -0.269 41.799 42.059 0.016 0.000 0.914 826 L HN 0.162 nan 8.230 nan 0.000 0.439 827 L N -0.162 121.145 121.223 0.140 0.000 2.783 827 L HA 0.200 4.554 4.340 0.023 0.000 0.236 827 L C 1.357 178.397 176.870 0.283 0.000 1.225 827 L CA -0.188 54.840 54.840 0.313 0.000 1.026 827 L CB -0.753 41.403 42.059 0.162 0.000 1.314 827 L HN 0.174 nan 8.230 nan 0.000 0.489 828 N N 0.249 119.061 118.700 0.188 0.000 2.416 828 N HA 0.011 4.764 4.740 0.023 0.000 0.177 828 N C 0.121 175.745 175.510 0.190 0.000 1.036 828 N CA 0.631 53.774 53.050 0.156 0.000 0.901 828 N CB 0.543 39.104 38.487 0.123 0.000 0.976 828 N HN 0.187 nan 8.380 nan 0.000 0.444 829 T N 1.329 116.007 114.554 0.207 0.000 2.928 829 T HA 0.513 4.877 4.350 0.023 0.000 0.296 829 T C 0.016 174.850 174.700 0.224 0.000 1.000 829 T CA -0.680 61.520 62.100 0.166 0.000 0.989 829 T CB 1.835 70.809 68.868 0.177 0.000 1.005 829 T HN 0.059 nan 8.240 nan 0.000 0.442 830 I N -0.092 120.557 120.570 0.131 0.000 3.067 830 I HA 0.774 4.958 4.170 0.023 0.000 0.312 830 I C -2.853 173.397 176.117 0.221 0.000 1.073 830 I CA -3.563 57.794 61.300 0.094 0.000 1.016 830 I CB 1.702 39.603 38.000 -0.165 0.000 1.227 830 I HN 0.253 nan 8.210 nan 0.000 0.456 831 P HA 0.024 nan 4.420 nan 0.000 0.266 831 P C 0.813 178.145 177.300 0.053 0.000 1.180 831 P CA 0.167 63.356 63.100 0.149 0.000 0.765 831 P CB 0.508 32.231 31.700 0.039 0.000 0.806 832 L N 1.515 122.761 121.223 0.038 0.000 2.189 832 L HA -0.197 4.157 4.340 0.023 0.000 0.214 832 L C 2.010 178.879 176.870 -0.002 0.000 1.097 832 L CA 1.554 56.399 54.840 0.008 0.000 0.764 832 L CB -0.702 41.359 42.059 0.003 0.000 0.900 832 L HN 0.511 nan 8.230 nan 0.000 0.436 833 E N 0.645 120.841 120.200 -0.006 0.000 2.437 833 E HA 0.136 4.499 4.350 0.023 0.000 0.189 833 E C 0.984 177.563 176.600 -0.033 0.000 1.054 833 E CA 0.611 57.000 56.400 -0.018 0.000 0.874 833 E CB -0.439 29.250 29.700 -0.020 0.000 1.011 833 E HN 0.300 nan 8.360 nan 0.000 0.474 834 G N 1.379 110.155 108.800 -0.040 0.000 2.668 834 G HA2 -0.305 3.669 3.960 0.023 0.000 0.266 834 G HA3 -0.305 3.669 3.960 0.023 0.000 0.266 834 G C -0.208 174.623 174.900 -0.115 0.000 1.328 834 G CA 0.199 45.254 45.100 -0.075 0.000 0.911 834 G HN 0.287 nan 8.290 nan 0.000 0.567 835 L N 0.234 121.359 121.223 -0.162 0.000 2.439 835 L HA 0.414 4.768 4.340 0.023 0.000 0.259 835 L C 2.265 179.054 176.870 -0.136 0.000 1.129 835 L CA -0.822 53.908 54.840 -0.184 0.000 0.803 835 L CB 0.786 42.686 42.059 -0.265 0.000 1.161 835 L HN 0.733 nan 8.230 nan 0.000 0.462 836 R N 0.133 120.541 120.500 -0.153 0.000 2.062 836 R HA -0.053 4.301 4.340 0.023 0.000 0.231 836 R C 0.868 177.100 176.300 -0.114 0.000 1.136 836 R CA 1.370 57.361 56.100 -0.181 0.000 0.948 836 R CB -0.328 29.763 30.300 -0.348 0.000 0.845 836 R HN 0.554 nan 8.270 nan 0.000 0.430 837 S N 1.945 117.608 115.700 -0.062 0.000 3.149 837 S HA 0.046 4.529 4.470 0.023 0.000 0.228 837 S C 0.717 175.344 174.600 0.045 0.000 1.393 837 S CA -0.387 57.813 58.200 -0.001 0.000 1.224 837 S CB 0.783 64.003 63.200 0.032 0.000 1.112 837 S HN 0.163 nan 8.310 nan 0.000 0.502 838 Q N 2.841 122.654 119.800 0.022 0.000 1.954 838 Q HA -0.217 4.137 4.340 0.023 0.000 0.215 838 Q C 1.950 178.044 176.000 0.157 0.000 1.026 838 Q CA 2.827 58.684 55.803 0.090 0.000 0.881 838 Q CB -1.374 27.399 28.738 0.058 0.000 0.977 838 Q HN 0.599 nan 8.270 nan 0.000 0.416 839 T N 1.040 115.649 114.554 0.092 0.000 2.531 839 T HA -0.330 4.033 4.350 0.023 0.000 0.261 839 T C 1.731 176.481 174.700 0.084 0.000 1.141 839 T CA 2.263 64.408 62.100 0.075 0.000 1.176 839 T CB -0.757 68.136 68.868 0.041 0.000 0.863 839 T HN 0.558 nan 8.240 nan 0.000 0.424 840 Q N 0.438 120.285 119.800 0.078 0.000 2.096 840 Q HA -0.196 4.158 4.340 0.023 0.000 0.208 840 Q C 2.080 178.152 176.000 0.120 0.000 0.993 840 Q CA 1.827 57.677 55.803 0.077 0.000 0.862 840 Q CB -0.794 27.981 28.738 0.061 0.000 0.915 840 Q HN 0.458 nan 8.270 nan 0.000 0.416 841 F N 2.018 121.981 119.950 0.021 0.000 2.039 841 F HA -0.343 4.183 4.527 -0.002 0.000 0.296 841 F C 2.265 178.097 175.800 0.054 0.000 1.119 841 F CA 2.391 60.415 58.000 0.040 0.000 1.211 841 F CB -0.391 38.625 39.000 0.027 0.000 0.956 841 F HN 0.034 nan 8.300 nan 0.000 0.496 842 E N 0.159 120.394 120.200 0.058 0.000 2.150 842 E HA -0.159 4.205 4.350 0.023 0.000 0.193 842 E C 2.103 178.639 176.600 -0.106 0.000 0.985 842 E CA 1.521 57.868 56.400 -0.089 0.000 0.814 842 E CB -0.266 29.477 29.700 0.071 0.000 0.752 842 E HN 0.621 nan 8.360 nan 0.000 0.466 843 E N -0.127 120.049 120.200 -0.040 0.000 2.058 843 E HA -0.225 4.139 4.350 0.023 0.000 0.194 843 E C 2.102 178.678 176.600 -0.041 0.000 0.997 843 E CA 1.205 57.588 56.400 -0.029 0.000 0.801 843 E CB -0.258 29.438 29.700 -0.007 0.000 0.746 843 E HN 0.350 nan 8.360 nan 0.000 0.450 844 M N 0.642 120.219 119.600 -0.039 0.000 2.132 844 M HA -0.158 4.335 4.480 0.023 0.000 0.263 844 M C 2.459 178.798 176.300 0.064 0.000 1.065 844 M CA 1.266 56.590 55.300 0.041 0.000 1.122 844 M CB -0.019 32.638 32.600 0.095 0.000 1.365 844 M HN -0.049 nan 8.290 nan 0.000 0.411 845 R N -0.604 119.790 120.500 -0.176 0.000 2.088 845 R HA -0.170 4.184 4.340 0.023 0.000 0.232 845 R C 2.293 178.592 176.300 -0.001 0.000 1.136 845 R CA 2.367 58.366 56.100 -0.168 0.000 0.926 845 R CB -0.551 29.515 30.300 -0.390 0.000 0.837 845 R HN 0.293 nan 8.270 nan 0.000 0.429 846 S N -0.338 115.344 115.700 -0.030 0.000 2.372 846 S HA -0.231 4.252 4.470 0.023 0.000 0.227 846 S C 1.939 176.547 174.600 0.015 0.000 1.044 846 S CA 1.863 60.072 58.200 0.015 0.000 1.050 846 S CB -0.371 62.822 63.200 -0.011 0.000 0.901 846 S HN 0.554 nan 8.310 nan 0.000 0.447 847 S N -0.619 115.059 115.700 -0.036 0.000 2.423 847 S HA -0.054 4.429 4.470 0.023 0.000 0.231 847 S C 1.588 176.059 174.600 -0.216 0.000 1.014 847 S CA 0.894 59.014 58.200 -0.135 0.000 0.965 847 S CB -0.392 62.699 63.200 -0.182 0.000 0.785 847 S HN 0.659 nan 8.310 nan 0.000 0.495 848 Y N 1.037 121.335 120.300 -0.004 0.000 2.420 848 Y HA 0.312 4.874 4.550 0.019 0.000 0.292 848 Y C 2.125 178.056 175.900 0.051 0.000 1.119 848 Y CA 0.194 58.303 58.100 0.014 0.000 1.229 848 Y CB -0.324 38.139 38.460 0.005 0.000 1.026 848 Y HN 0.210 nan 8.280 nan 0.000 0.554 849 I N 0.246 120.957 120.570 0.234 0.000 2.113 849 I HA -0.439 3.745 4.170 0.023 0.000 0.242 849 I C 2.356 178.592 176.117 0.198 0.000 1.064 849 I CA 1.701 63.149 61.300 0.247 0.000 1.320 849 I CB -0.341 37.840 38.000 0.302 0.000 1.028 849 I HN 0.203 nan 8.210 nan 0.000 0.406 850 R N -0.046 120.518 120.500 0.105 0.000 2.152 850 R HA -0.207 4.147 4.340 0.023 0.000 0.232 850 R C 2.115 178.433 176.300 0.030 0.000 1.117 850 R CA 1.101 57.225 56.100 0.039 0.000 0.981 850 R CB -0.197 30.097 30.300 -0.010 0.000 0.870 850 R HN 0.279 nan 8.270 nan 0.000 0.451 851 E N 0.789 121.011 120.200 0.036 0.000 2.152 851 E HA -0.130 4.234 4.350 0.023 0.000 0.192 851 E C 1.630 178.271 176.600 0.068 0.000 0.983 851 E CA 0.571 56.990 56.400 0.032 0.000 0.818 851 E CB -0.070 29.646 29.700 0.026 0.000 0.758 851 E HN 0.104 nan 8.360 nan 0.000 0.467 852 L N 0.181 121.466 121.223 0.103 0.000 2.027 852 L HA -0.034 4.320 4.340 0.023 0.000 0.206 852 L C 2.009 178.954 176.870 0.125 0.000 1.074 852 L CA 1.581 56.482 54.840 0.101 0.000 0.745 852 L CB -0.535 41.576 42.059 0.087 0.000 0.898 852 L HN 0.188 nan 8.230 nan 0.000 0.433 853 I N -0.478 120.181 120.570 0.148 0.000 2.226 853 I HA -0.328 3.856 4.170 0.023 0.000 0.245 853 I C 2.451 178.594 176.117 0.043 0.000 1.100 853 I CA 1.298 62.651 61.300 0.089 0.000 1.374 853 I CB -0.365 37.625 38.000 -0.017 0.000 1.057 853 I HN 0.218 nan 8.210 nan 0.000 0.413 854 K N 0.755 121.174 120.400 0.030 0.000 2.059 854 K HA -0.255 4.079 4.320 0.023 0.000 0.212 854 K C 2.151 178.768 176.600 0.028 0.000 1.050 854 K CA 2.077 58.376 56.287 0.021 0.000 0.927 854 K CB -0.348 32.158 32.500 0.010 0.000 0.714 854 K HN 0.400 nan 8.250 nan 0.000 0.447 855 A N 0.448 123.291 122.820 0.038 0.000 1.930 855 A HA -0.046 4.287 4.320 0.023 0.000 0.215 855 A C 2.086 179.692 177.584 0.037 0.000 1.176 855 A CA 1.004 53.061 52.037 0.033 0.000 0.632 855 A CB -0.447 18.572 19.000 0.031 0.000 0.819 855 A HN 0.203 nan 8.150 nan 0.000 0.445 856 I N -0.001 120.599 120.570 0.051 0.000 2.099 856 I HA -0.241 3.942 4.170 0.023 0.000 0.239 856 I C 2.723 178.867 176.117 0.044 0.000 1.066 856 I CA 1.313 62.648 61.300 0.059 0.000 1.324 856 I CB -0.989 37.071 38.000 0.099 0.000 1.037 856 I HN 0.395 nan 8.210 nan 0.000 0.401 857 G N 1.248 110.070 108.800 0.037 0.000 2.581 857 G HA2 -0.255 3.719 3.960 0.023 0.000 0.223 857 G HA3 -0.255 3.719 3.960 0.023 0.000 0.223 857 G C 1.610 176.522 174.900 0.020 0.000 1.094 857 G CA 0.819 45.932 45.100 0.023 0.000 0.736 857 G HN 0.354 nan 8.290 nan 0.000 0.588 858 L N -1.789 119.447 121.223 0.022 0.000 2.492 858 L HA 0.252 4.606 4.340 0.023 0.000 0.223 858 L C 2.743 179.625 176.870 0.019 0.000 1.132 858 L CA 0.552 55.403 54.840 0.019 0.000 0.850 858 L CB 0.099 42.170 42.059 0.020 0.000 0.966 858 L HN 0.132 nan 8.230 nan 0.000 0.454 859 R N -2.060 118.454 120.500 0.022 0.000 3.350 859 R HA 0.132 4.486 4.340 0.023 0.000 0.148 859 R C 0.091 176.404 176.300 0.022 0.000 0.732 859 R CA -0.297 55.816 56.100 0.022 0.000 1.152 859 R CB 0.499 30.814 30.300 0.026 0.000 1.613 859 R HN 0.032 nan 8.270 nan 0.000 0.529 860 Q N 3.436 123.252 119.800 0.027 0.000 2.664 860 Q HA 0.042 4.396 4.340 0.023 0.000 0.223 860 Q C -0.768 175.245 176.000 0.022 0.000 1.298 860 Q CA 0.412 56.231 55.803 0.027 0.000 0.965 860 Q CB 0.372 29.132 28.738 0.036 0.000 1.510 860 Q HN 0.275 nan 8.270 nan 0.000 0.567 861 K N 0.099 120.509 120.400 0.016 0.000 2.155 861 K HA 0.426 4.759 4.320 0.023 0.000 0.240 861 K C 0.328 176.934 176.600 0.010 0.000 1.193 861 K CA -0.259 56.034 56.287 0.011 0.000 1.104 861 K CB 0.126 32.631 32.500 0.008 0.000 1.558 861 K HN 0.320 nan 8.250 nan 0.000 0.313 862 G N 0.170 108.976 108.800 0.011 0.000 3.175 862 G HA2 0.378 4.351 3.960 0.023 0.000 0.153 862 G HA3 0.378 4.351 3.960 0.023 0.000 0.153 862 G C -0.071 174.832 174.900 0.004 0.000 1.216 862 G CA -0.092 45.013 45.100 0.008 0.000 0.943 862 G HN 0.379 nan 8.290 nan 0.000 0.611 863 V N -2.359 117.556 119.914 0.003 0.000 3.093 863 V HA 0.150 4.284 4.120 0.023 0.000 0.251 863 V C 1.889 177.983 176.094 0.000 0.000 1.719 863 V CA 1.169 63.468 62.300 -0.003 0.000 1.026 863 V CB 0.069 31.887 31.823 -0.008 0.000 0.926 863 V HN 0.371 nan 8.190 nan 0.000 0.396 864 V N 0.434 120.349 119.914 0.002 0.000 2.255 864 V HA -0.116 4.018 4.120 0.023 0.000 0.243 864 V C 2.615 178.718 176.094 0.014 0.000 1.038 864 V CA 2.987 65.289 62.300 0.004 0.000 1.008 864 V CB 0.011 31.833 31.823 -0.001 0.000 0.645 864 V HN 0.613 nan 8.190 nan 0.000 0.449 865 S N 0.078 115.788 115.700 0.017 0.000 2.338 865 S HA -0.198 4.285 4.470 0.023 0.000 0.218 865 S C 2.361 176.988 174.600 0.046 0.000 1.032 865 S CA 2.054 60.270 58.200 0.027 0.000 0.999 865 S CB -0.483 62.730 63.200 0.022 0.000 0.905 865 S HN 0.829 nan 8.310 nan 0.000 0.439 866 S N 1.024 116.748 115.700 0.041 0.000 2.393 866 S HA -0.193 4.290 4.470 0.023 0.000 0.234 866 S C 2.060 176.713 174.600 0.087 0.000 1.064 866 S CA 2.001 60.234 58.200 0.055 0.000 1.088 866 S CB -1.275 61.943 63.200 0.029 0.000 0.939 866 S HN 0.432 nan 8.310 nan 0.000 0.448 867 S N 1.756 117.497 115.700 0.068 0.000 2.365 867 S HA -0.202 4.282 4.470 0.023 0.000 0.225 867 S C 2.220 176.931 174.600 0.185 0.000 1.039 867 S CA 1.818 60.078 58.200 0.101 0.000 1.033 867 S CB -0.529 62.702 63.200 0.051 0.000 0.887 867 S HN 0.735 nan 8.310 nan 0.000 0.447 868 Q N -0.347 119.527 119.800 0.124 0.000 2.172 868 Q HA 0.022 4.376 4.340 0.023 0.000 0.200 868 Q C 2.362 178.483 176.000 0.202 0.000 0.964 868 Q CA 0.714 56.590 55.803 0.122 0.000 0.855 868 Q CB -0.046 28.710 28.738 0.030 0.000 0.918 868 Q HN 0.117 nan 8.270 nan 0.000 0.444 869 R N 0.581 121.180 120.500 0.164 0.000 2.070 869 R HA -0.130 4.224 4.340 0.023 0.000 0.233 869 R C 1.719 178.109 176.300 0.149 0.000 1.137 869 R CA 1.382 57.563 56.100 0.135 0.000 0.945 869 R CB -0.964 29.400 30.300 0.107 0.000 0.845 869 R HN 0.261 nan 8.270 nan 0.000 0.430 870 F N 0.092 120.069 119.950 0.045 0.000 2.065 870 F HA -0.315 4.222 4.527 0.018 0.000 0.298 870 F C 2.111 177.933 175.800 0.036 0.000 1.112 870 F CA 2.231 60.235 58.000 0.007 0.000 1.212 870 F CB -0.887 38.119 39.000 0.010 0.000 0.975 870 F HN 0.207 nan 8.300 nan 0.000 0.476 871 Y N 1.140 121.557 120.300 0.195 0.000 2.081 871 Y HA -0.344 4.221 4.550 0.024 0.000 0.280 871 Y C 2.555 178.489 175.900 0.057 0.000 1.163 871 Y CA 2.505 60.692 58.100 0.145 0.000 1.135 871 Y CB -0.770 37.732 38.460 0.070 0.000 0.970 871 Y HN 0.241 nan 8.280 nan 0.000 0.498 872 Q N -0.288 119.615 119.800 0.172 0.000 2.119 872 Q HA -0.150 4.204 4.340 0.023 0.000 0.201 872 Q C 2.333 178.302 176.000 -0.051 0.000 0.972 872 Q CA 1.702 57.559 55.803 0.089 0.000 0.847 872 Q CB -0.143 28.676 28.738 0.135 0.000 0.903 872 Q HN 0.543 nan 8.270 nan 0.000 0.433 873 L N 0.342 121.496 121.223 -0.114 0.000 2.156 873 L HA -0.114 4.239 4.340 0.023 0.000 0.208 873 L C 2.686 179.353 176.870 -0.338 0.000 1.095 873 L CA 1.437 56.172 54.840 -0.174 0.000 0.770 873 L CB -0.708 41.257 42.059 -0.158 0.000 0.914 873 L HN 0.392 nan 8.230 nan 0.000 0.439 874 T N -3.141 111.072 114.554 -0.568 0.000 2.770 874 T HA -0.149 4.215 4.350 0.023 0.000 0.258 874 T C 1.946 176.456 174.700 -0.316 0.000 1.039 874 T CA 0.549 62.234 62.100 -0.692 0.000 1.143 874 T CB -0.163 67.930 68.868 -1.293 0.000 0.866 874 T HN -0.114 nan 8.240 nan 0.000 0.428 875 K N 1.344 121.641 120.400 -0.171 0.000 2.144 875 K HA -0.018 4.316 4.320 0.023 0.000 0.209 875 K C 2.111 178.675 176.600 -0.061 0.000 1.047 875 K CA 1.236 57.485 56.287 -0.062 0.000 0.927 875 K CB -1.191 31.216 32.500 -0.155 0.000 0.716 875 K HN 0.533 nan 8.250 nan 0.000 0.454 876 L N -0.283 120.902 121.223 -0.064 0.000 2.046 876 L HA -0.154 4.199 4.340 0.023 0.000 0.208 876 L C 2.048 178.901 176.870 -0.030 0.000 1.077 876 L CA 1.216 56.056 54.840 -0.001 0.000 0.747 876 L CB -0.122 41.983 42.059 0.077 0.000 0.896 876 L HN 0.208 nan 8.230 nan 0.000 0.432 877 L N -0.538 120.634 121.223 -0.084 0.000 2.056 877 L HA -0.226 4.128 4.340 0.023 0.000 0.207 877 L C 2.218 178.949 176.870 -0.233 0.000 1.078 877 L CA 1.232 55.983 54.840 -0.149 0.000 0.749 877 L CB -0.674 41.321 42.059 -0.107 0.000 0.901 877 L HN 0.294 nan 8.230 nan 0.000 0.433 878 D N 0.013 120.319 120.400 -0.158 0.000 2.149 878 D HA -0.181 4.473 4.640 0.023 0.000 0.198 878 D C 1.893 178.100 176.300 -0.154 0.000 0.990 878 D CA 1.020 54.924 54.000 -0.160 0.000 0.839 878 D CB -0.222 40.570 40.800 -0.014 0.000 0.948 878 D HN 0.204 nan 8.370 nan 0.000 0.460 879 N N -0.066 118.577 118.700 -0.095 0.000 2.244 879 N HA -0.050 4.704 4.740 0.023 0.000 0.183 879 N C 1.691 177.155 175.510 -0.076 0.000 1.016 879 N CA 0.341 53.359 53.050 -0.053 0.000 0.866 879 N CB -0.157 38.314 38.487 -0.026 0.000 0.980 879 N HN 0.270 nan 8.380 nan 0.000 0.430 880 L N -0.821 120.318 121.223 -0.140 0.000 2.552 880 L HA 0.027 4.381 4.340 0.023 0.000 0.227 880 L C 1.606 178.419 176.870 -0.095 0.000 1.146 880 L CA 0.298 55.068 54.840 -0.117 0.000 0.858 880 L CB -0.545 41.442 42.059 -0.120 0.000 0.969 880 L HN 0.216 nan 8.230 nan 0.000 0.451 881 H N 0.515 119.556 119.070 -0.049 0.000 2.287 881 H HA -0.240 4.330 4.556 0.023 0.000 0.292 881 H C 1.897 177.199 175.328 -0.044 0.000 1.068 881 H CA 1.789 57.811 56.048 -0.043 0.000 1.192 881 H CB -0.025 29.722 29.762 -0.025 0.000 1.360 881 H HN 0.245 nan 8.280 nan 0.000 0.516 882 D N 0.441 120.905 120.400 0.107 0.000 2.106 882 D HA -0.176 4.478 4.640 0.023 0.000 0.191 882 D C 2.289 178.594 176.300 0.008 0.000 0.997 882 D CA 0.874 54.905 54.000 0.052 0.000 0.834 882 D CB -0.527 40.296 40.800 0.038 0.000 0.956 882 D HN 0.228 nan 8.370 nan 0.000 0.448 883 L N 0.281 121.493 121.223 -0.018 0.000 1.990 883 L HA -0.242 4.111 4.340 0.023 0.000 0.213 883 L C 2.276 179.088 176.870 -0.096 0.000 1.072 883 L CA 1.239 56.045 54.840 -0.056 0.000 0.755 883 L CB -0.352 41.667 42.059 -0.067 0.000 0.889 883 L HN -0.040 nan 8.230 nan 0.000 0.432 884 V N 0.511 120.343 119.914 -0.137 0.000 2.370 884 V HA -0.391 3.743 4.120 0.023 0.000 0.252 884 V C 2.602 178.536 176.094 -0.266 0.000 1.068 884 V CA 2.451 64.583 62.300 -0.281 0.000 1.061 884 V CB -0.724 30.913 31.823 -0.310 0.000 0.656 884 V HN 0.560 nan 8.190 nan 0.000 0.455 885 K N -0.618 119.756 120.400 -0.044 0.000 2.365 885 K HA -0.182 4.152 4.320 0.023 0.000 0.199 885 K C 2.034 178.686 176.600 0.088 0.000 1.045 885 K CA 1.253 57.595 56.287 0.093 0.000 0.962 885 K CB -0.012 32.546 32.500 0.096 0.000 0.759 885 K HN 0.573 nan 8.250 nan 0.000 0.469 886 Q N 0.585 120.402 119.800 0.029 0.000 2.062 886 Q HA -0.039 4.315 4.340 0.023 0.000 0.196 886 Q C 2.159 178.189 176.000 0.050 0.000 0.967 886 Q CA 1.275 57.104 55.803 0.042 0.000 0.832 886 Q CB -0.049 28.690 28.738 0.001 0.000 0.899 886 Q HN 0.281 nan 8.270 nan 0.000 0.442 887 L N -0.191 121.002 121.223 -0.051 0.000 2.013 887 L HA -0.290 4.064 4.340 0.023 0.000 0.212 887 L C 2.261 179.216 176.870 0.142 0.000 1.073 887 L CA 1.769 56.591 54.840 -0.030 0.000 0.753 887 L CB -0.882 41.072 42.059 -0.176 0.000 0.890 887 L HN 0.405 nan 8.230 nan 0.000 0.432 888 H N -0.687 118.422 119.070 0.065 0.000 2.293 888 H HA -0.201 4.367 4.556 0.021 0.000 0.300 888 H C 2.204 177.608 175.328 0.127 0.000 1.082 888 H CA 1.294 57.384 56.048 0.071 0.000 1.308 888 H CB 0.116 29.889 29.762 0.020 0.000 1.375 888 H HN 0.131 nan 8.280 nan 0.000 0.495 889 L N 0.342 121.720 121.223 0.258 0.000 2.083 889 L HA -0.223 4.131 4.340 0.023 0.000 0.209 889 L C 2.140 179.138 176.870 0.213 0.000 1.083 889 L CA 1.524 56.479 54.840 0.191 0.000 0.752 889 L CB -0.801 41.346 42.059 0.147 0.000 0.899 889 L HN 0.270 nan 8.230 nan 0.000 0.433 890 Y N -0.909 119.469 120.300 0.129 0.000 2.224 890 Y HA -0.311 4.252 4.550 0.022 0.000 0.289 890 Y C 2.748 178.767 175.900 0.198 0.000 1.146 890 Y CA 2.033 60.220 58.100 0.145 0.000 1.182 890 Y CB -0.564 37.971 38.460 0.125 0.000 0.983 890 Y HN 0.451 nan 8.280 nan 0.000 0.524 891 C N -0.802 118.719 119.300 0.370 0.000 2.485 891 C HA 0.023 4.497 4.460 0.023 0.000 0.278 891 C C 2.564 177.749 174.990 0.325 0.000 1.356 891 C CA 0.556 59.811 59.018 0.394 0.000 1.747 891 C CB -1.617 26.378 27.740 0.425 0.000 2.001 891 C HN 0.670 nan 8.230 nan 0.000 0.501 892 L N 2.065 123.433 121.223 0.242 0.000 2.072 892 L HA 0.034 4.387 4.340 0.023 0.000 0.205 892 L C 2.148 179.118 176.870 0.167 0.000 1.079 892 L CA 2.023 56.989 54.840 0.210 0.000 0.752 892 L CB -0.875 41.279 42.059 0.158 0.000 0.906 892 L HN 0.329 nan 8.230 nan 0.000 0.436 893 N N -1.099 117.655 118.700 0.091 0.000 2.270 893 N HA -0.112 4.641 4.740 0.023 0.000 0.181 893 N C 1.629 177.141 175.510 0.004 0.000 1.016 893 N CA 1.680 54.745 53.050 0.024 0.000 0.870 893 N CB -0.510 37.969 38.487 -0.014 0.000 0.979 893 N HN 0.386 nan 8.380 nan 0.000 0.431 894 T N 1.156 115.714 114.554 0.007 0.000 2.915 894 T HA -0.057 4.307 4.350 0.023 0.000 0.269 894 T C 1.456 176.302 174.700 0.244 0.000 1.071 894 T CA 0.277 62.448 62.100 0.118 0.000 1.132 894 T CB -0.244 68.738 68.868 0.191 0.000 0.878 894 T HN 0.076 nan 8.240 nan 0.000 0.479 895 F N 2.321 122.229 119.950 -0.071 0.000 1.982 895 F HA -0.092 4.449 4.527 0.023 0.000 0.296 895 F C 2.069 177.664 175.800 -0.341 0.000 1.199 895 F CA 0.443 58.102 58.000 -0.568 0.000 1.174 895 F CB -1.145 37.607 39.000 -0.413 0.000 0.963 895 F HN 0.027 nan 8.300 nan 0.000 0.495 896 I N 0.222 120.580 120.570 -0.354 0.000 2.178 896 I HA -0.434 3.749 4.170 0.023 0.000 0.243 896 I C 1.676 177.661 176.117 -0.221 0.000 1.019 896 I CA 2.228 63.342 61.300 -0.310 0.000 1.294 896 I CB -0.841 37.085 38.000 -0.124 0.000 0.996 896 I HN 0.389 nan 8.210 nan 0.000 0.415 897 Q N 0.291 120.022 119.800 -0.116 0.000 2.239 897 Q HA 0.035 4.388 4.340 0.023 0.000 0.219 897 Q C 1.757 177.729 176.000 -0.046 0.000 0.901 897 Q CA 0.544 56.302 55.803 -0.075 0.000 0.949 897 Q CB -0.005 28.709 28.738 -0.039 0.000 1.038 897 Q HN 0.541 nan 8.270 nan 0.000 0.458 898 S N 0.418 116.075 115.700 -0.072 0.000 2.399 898 S HA -0.115 4.369 4.470 0.023 0.000 0.231 898 S C 1.756 176.374 174.600 0.030 0.000 1.022 898 S CA 0.621 58.845 58.200 0.041 0.000 0.983 898 S CB 0.191 63.422 63.200 0.052 0.000 0.803 898 S HN 0.285 nan 8.310 nan 0.000 0.480 899 R N 0.823 121.309 120.500 -0.023 0.000 2.156 899 R HA 0.405 4.758 4.340 0.023 0.000 0.207 899 R C 2.645 178.939 176.300 -0.011 0.000 1.040 899 R CA 1.003 57.093 56.100 -0.018 0.000 1.013 899 R CB -1.485 28.789 30.300 -0.044 0.000 0.931 899 R HN 0.540 nan 8.270 nan 0.000 0.465 900 A N 1.579 124.388 122.820 -0.019 0.000 1.841 900 A HA -0.124 4.209 4.320 0.023 0.000 0.216 900 A C 2.237 179.822 177.584 0.001 0.000 1.199 900 A CA 1.235 53.265 52.037 -0.012 0.000 0.621 900 A CB -0.868 18.121 19.000 -0.018 0.000 0.835 900 A HN 0.194 nan 8.150 nan 0.000 0.445 901 L N -0.993 120.236 121.223 0.010 0.000 2.261 901 L HA -0.141 4.213 4.340 0.023 0.000 0.216 901 L C 1.408 178.294 176.870 0.026 0.000 1.114 901 L CA 1.089 55.942 54.840 0.022 0.000 0.777 901 L CB -0.309 41.776 42.059 0.043 0.000 0.910 901 L HN 0.485 nan 8.230 nan 0.000 0.440 902 S N -1.528 114.190 115.700 0.031 0.000 3.361 902 S HA -0.121 4.363 4.470 0.023 0.000 0.288 902 S C 0.120 174.747 174.600 0.045 0.000 1.269 902 S CA 0.286 58.503 58.200 0.029 0.000 0.976 902 S CB -1.004 62.202 63.200 0.011 0.000 1.162 902 S HN 0.148 nan 8.310 nan 0.000 0.643 903 V N 2.310 122.277 119.914 0.089 0.000 2.333 903 V HA 0.351 4.484 4.120 0.023 0.000 0.274 903 V C 0.363 176.586 176.094 0.216 0.000 1.028 903 V CA -0.453 61.912 62.300 0.108 0.000 0.851 903 V CB 1.320 33.230 31.823 0.146 0.000 1.000 903 V HN 0.504 nan 8.190 nan 0.000 0.456 904 E N 5.471 125.752 120.200 0.135 0.000 2.292 904 E HA 0.134 4.497 4.350 0.023 0.000 0.265 904 E C -1.031 175.671 176.600 0.170 0.000 1.093 904 E CA -0.113 56.395 56.400 0.181 0.000 0.922 904 E CB 0.192 29.944 29.700 0.086 0.000 1.001 904 E HN 0.424 nan 8.360 nan 0.000 0.444 905 F N 6.235 126.254 119.950 0.116 0.000 2.420 905 F HA 0.337 4.877 4.527 0.022 0.000 0.352 905 F C -1.689 174.158 175.800 0.079 0.000 1.108 905 F CA -2.900 55.167 58.000 0.112 0.000 1.162 905 F CB 0.256 39.355 39.000 0.165 0.000 1.118 905 F HN 0.437 nan 8.300 nan 0.000 0.510 906 P HA 0.113 nan 4.420 nan 0.000 0.274 906 P C 0.675 178.031 177.300 0.094 0.000 1.237 906 P CA -0.241 62.927 63.100 0.114 0.000 0.793 906 P CB 0.948 32.686 31.700 0.064 0.000 0.977 907 E N 0.689 120.928 120.200 0.064 0.000 2.095 907 E HA -0.239 4.125 4.350 0.023 0.000 0.212 907 E C 1.852 178.448 176.600 -0.007 0.000 1.044 907 E CA 1.960 58.381 56.400 0.034 0.000 0.857 907 E CB -0.778 28.938 29.700 0.027 0.000 0.764 907 E HN 0.519 nan 8.360 nan 0.000 0.462 908 M N -0.636 118.948 119.600 -0.027 0.000 2.099 908 M HA -0.112 4.382 4.480 0.023 0.000 0.262 908 M C 2.491 178.698 176.300 -0.155 0.000 1.067 908 M CA 1.178 56.433 55.300 -0.074 0.000 1.124 908 M CB -0.249 32.317 32.600 -0.057 0.000 1.353 908 M HN 0.098 nan 8.290 nan 0.000 0.410 909 M N 0.062 119.560 119.600 -0.171 0.000 2.073 909 M HA -0.242 4.252 4.480 0.023 0.000 0.258 909 M C 2.242 178.410 176.300 -0.221 0.000 1.070 909 M CA 1.971 57.123 55.300 -0.246 0.000 1.103 909 M CB -0.505 32.056 32.600 -0.065 0.000 1.321 909 M HN 0.248 nan 8.290 nan 0.000 0.405 910 S N 0.126 115.757 115.700 -0.115 0.000 2.387 910 S HA -0.191 4.293 4.470 0.023 0.000 0.230 910 S C 1.622 176.100 174.600 -0.202 0.000 1.035 910 S CA 1.735 59.820 58.200 -0.192 0.000 1.014 910 S CB -0.319 62.908 63.200 0.046 0.000 0.836 910 S HN 0.441 nan 8.310 nan 0.000 0.466 911 E N 1.580 121.701 120.200 -0.132 0.000 2.033 911 E HA -0.079 4.285 4.350 0.023 0.000 0.189 911 E C 2.170 178.693 176.600 -0.128 0.000 0.979 911 E CA 1.471 57.815 56.400 -0.093 0.000 0.802 911 E CB -0.665 28.997 29.700 -0.063 0.000 0.763 911 E HN 0.356 nan 8.360 nan 0.000 0.449 912 V N -0.270 119.515 119.914 -0.215 0.000 2.392 912 V HA -0.234 3.899 4.120 0.023 0.000 0.249 912 V C 2.397 178.400 176.094 -0.152 0.000 1.059 912 V CA 1.863 64.021 62.300 -0.237 0.000 1.051 912 V CB -0.829 30.718 31.823 -0.460 0.000 0.658 912 V HN 0.191 nan 8.190 nan 0.000 0.455 913 I N 1.358 121.805 120.570 -0.205 0.000 2.110 913 I HA -0.123 4.061 4.170 0.023 0.000 0.236 913 I C 3.014 179.068 176.117 -0.106 0.000 1.068 913 I CA 1.840 63.045 61.300 -0.158 0.000 1.333 913 I CB -0.921 36.810 38.000 -0.449 0.000 1.054 913 I HN 0.323 nan 8.210 nan 0.000 0.402 914 A N 0.910 123.666 122.820 -0.108 0.000 1.869 914 A HA -0.312 4.021 4.320 0.023 0.000 0.218 914 A C 2.552 180.154 177.584 0.030 0.000 1.203 914 A CA 2.646 54.711 52.037 0.046 0.000 0.638 914 A CB -1.326 17.730 19.000 0.093 0.000 0.831 914 A HN 0.481 nan 8.150 nan 0.000 0.450 915 A N -2.237 120.589 122.820 0.009 0.000 1.884 915 A HA -0.242 4.092 4.320 0.023 0.000 0.219 915 A C 2.050 179.663 177.584 0.047 0.000 1.197 915 A CA 2.157 54.209 52.037 0.025 0.000 0.637 915 A CB -0.332 18.676 19.000 0.012 0.000 0.827 915 A HN 0.568 nan 8.150 nan 0.000 0.450 916 Q N -2.056 117.776 119.800 0.053 0.000 2.157 916 Q HA 0.340 4.693 4.340 0.023 0.000 0.235 916 Q C 1.772 177.770 176.000 -0.004 0.000 0.803 916 Q CA -0.140 55.708 55.803 0.075 0.000 0.967 916 Q CB 0.502 29.355 28.738 0.192 0.000 1.150 916 Q HN 0.607 nan 8.270 nan 0.000 0.482 917 L N 0.973 122.195 121.223 -0.002 0.000 2.095 917 L HA -0.031 4.323 4.340 0.023 0.000 0.204 917 L C -0.684 176.142 176.870 -0.073 0.000 1.080 917 L CA 1.236 56.039 54.840 -0.062 0.000 0.759 917 L CB -1.505 40.562 42.059 0.012 0.000 0.914 917 L HN 0.062 nan 8.230 nan 0.000 0.439 918 P HA -0.209 nan 4.420 nan 0.000 0.210 918 P C 1.364 178.646 177.300 -0.031 0.000 1.189 918 P CA 1.223 64.318 63.100 -0.008 0.000 0.920 918 P CB -0.033 31.678 31.700 0.018 0.000 0.782 919 K N 0.178 120.561 120.400 -0.028 0.000 2.081 919 K HA -0.236 4.097 4.320 0.023 0.000 0.222 919 K C 1.955 178.494 176.600 -0.101 0.000 1.055 919 K CA 2.013 58.273 56.287 -0.044 0.000 0.954 919 K CB -1.498 30.993 32.500 -0.016 0.000 0.732 919 K HN 0.042 nan 8.250 nan 0.000 0.458 920 I N 0.093 120.564 120.570 -0.165 0.000 2.091 920 I HA -0.325 3.859 4.170 0.023 0.000 0.239 920 I C 2.338 178.352 176.117 -0.171 0.000 1.061 920 I CA 1.652 62.800 61.300 -0.253 0.000 1.317 920 I CB -0.293 37.466 38.000 -0.400 0.000 1.031 920 I HN 0.185 nan 8.210 nan 0.000 0.401 921 L N 0.331 121.473 121.223 -0.136 0.000 2.131 921 L HA -0.171 4.183 4.340 0.023 0.000 0.210 921 L C 2.519 179.367 176.870 -0.035 0.000 1.092 921 L CA 1.036 55.840 54.840 -0.060 0.000 0.759 921 L CB -0.590 41.455 42.059 -0.023 0.000 0.903 921 L HN 0.267 nan 8.230 nan 0.000 0.435 922 A N -0.112 122.685 122.820 -0.039 0.000 2.239 922 A HA 0.143 4.477 4.320 0.023 0.000 0.209 922 A C 1.683 179.246 177.584 -0.036 0.000 1.171 922 A CA 0.734 52.755 52.037 -0.028 0.000 0.768 922 A CB -0.855 18.133 19.000 -0.021 0.000 0.790 922 A HN 0.535 nan 8.150 nan 0.000 0.478 923 G N -0.734 108.033 108.800 -0.056 0.000 2.273 923 G HA2 -0.250 3.724 3.960 0.023 0.000 0.280 923 G HA3 -0.250 3.724 3.960 0.023 0.000 0.280 923 G C 0.267 175.128 174.900 -0.065 0.000 1.047 923 G CA 0.530 45.590 45.100 -0.066 0.000 0.869 923 G HN 0.431 nan 8.290 nan 0.000 0.502 924 M N 0.209 119.768 119.600 -0.068 0.000 3.443 924 M HA 0.405 4.899 4.480 0.023 0.000 0.228 924 M C 0.437 176.701 176.300 -0.061 0.000 1.227 924 M CA -0.073 55.198 55.300 -0.048 0.000 1.321 924 M CB -0.154 32.429 32.600 -0.029 0.000 1.134 924 M HN 0.632 nan 8.290 nan 0.000 0.567 925 V N -1.355 118.502 119.914 -0.094 0.000 3.147 925 V HA 0.625 4.759 4.120 0.023 0.000 0.306 925 V C -0.997 175.043 176.094 -0.091 0.000 1.209 925 V CA -1.232 61.003 62.300 -0.108 0.000 1.023 925 V CB 2.641 34.287 31.823 -0.295 0.000 1.059 925 V HN 0.486 nan 8.190 nan 0.000 0.435 926 K N 3.179 123.549 120.400 -0.051 0.000 2.281 926 K HA 0.653 4.986 4.320 0.023 0.000 0.272 926 K C -2.800 173.754 176.600 -0.077 0.000 1.048 926 K CA -1.703 54.554 56.287 -0.050 0.000 0.898 926 K CB 1.531 34.022 32.500 -0.015 0.000 1.128 926 K HN 0.610 nan 8.250 nan 0.000 0.460 927 P HA 0.101 nan 4.420 nan 0.000 0.282 927 P C -0.912 176.330 177.300 -0.097 0.000 1.262 927 P CA -0.305 62.642 63.100 -0.254 0.000 0.773 927 P CB 0.679 32.076 31.700 -0.505 0.000 0.879 928 L N 4.247 125.461 121.223 -0.015 0.000 2.315 928 L HA 0.259 4.613 4.340 0.023 0.000 0.283 928 L C 0.295 177.137 176.870 -0.047 0.000 1.089 928 L CA -0.273 54.547 54.840 -0.034 0.000 0.833 928 L CB -0.108 41.929 42.059 -0.036 0.000 1.170 928 L HN 0.207 nan 8.230 nan 0.000 0.442 929 L N 3.333 124.512 121.223 -0.074 0.000 2.289 929 L HA 0.254 4.608 4.340 0.023 0.000 0.285 929 L C 0.751 177.467 176.870 -0.256 0.000 1.049 929 L CA -0.553 54.235 54.840 -0.087 0.000 0.804 929 L CB 1.201 43.267 42.059 0.012 0.000 1.195 929 L HN 0.472 nan 8.230 nan 0.000 0.428 930 F N 0.862 120.706 119.950 -0.177 0.000 2.091 930 F HA -0.155 4.398 4.527 0.042 0.000 0.299 930 F C 1.471 176.991 175.800 -0.467 0.000 1.103 930 F CA 1.237 59.010 58.000 -0.378 0.000 1.228 930 F CB -0.333 38.265 39.000 -0.670 0.000 0.984 930 F HN 0.480 nan 8.300 nan 0.000 0.477 931 H N -0.408 118.744 119.070 0.136 0.000 2.676 931 H HA 0.517 5.088 4.556 0.026 0.000 0.352 931 H C -0.184 175.194 175.328 0.083 0.000 1.193 931 H CA -1.008 55.099 56.048 0.098 0.000 1.243 931 H CB 1.310 31.097 29.762 0.040 0.000 1.751 931 H HN -0.104 nan 8.280 nan 0.000 0.567 932 K N 0.000 120.545 120.400 0.241 0.000 2.780 932 K HA 0.000 4.334 4.320 0.023 0.000 0.191 932 K CA 0.000 56.374 56.287 0.145 0.000 0.838 932 K CB 0.000 32.570 32.500 0.117 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543