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 2aax_1_B DATA FIRST_RESID 723 DATA SEQUENCE LVPQLSTISR ALTPSPVMVL ENIEPEIVYA GYDSSKPDTA ENLLSTLNRL DATA SEQUENCE AGKQMIQVVK WAKVLPGFKN LPLEDQITLI QYSWMSLLSF ALSWRSYKHT DATA SEQUENCE NSQFLYFAPD LVFNEEKMHQ SAMYELCQGM HQISLQFVRL QLTFEEYTIM DATA SEQUENCE KVLLLLSTIP KDGLKSQAAF EEMRTNYIKE LRKMVTXXXN NSGQSWQRFY DATA SEQUENCE QLTKLLDSMH DLVSDLLEFC FYTFRESHAL KVEFPAMLVE IISDQLPKVE DATA SEQUENCE SGNAKPLYFH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 723 L HA 0.000 nan 4.340 nan 0.000 0.249 723 L C 0.000 176.869 176.870 -0.002 0.000 1.165 723 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 723 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 724 V N 2.531 122.444 119.914 -0.002 0.000 2.470 724 V HA 0.201 4.396 4.120 0.124 0.000 0.276 724 V C -1.913 174.180 176.094 -0.002 0.000 1.040 724 V CA -1.122 61.177 62.300 -0.002 0.000 1.008 724 V CB 0.680 32.502 31.823 -0.001 0.000 0.990 724 V HN 0.519 nan 8.190 nan 0.000 0.477 725 P HA 0.151 nan 4.420 nan 0.000 0.267 725 P C 0.104 177.402 177.300 -0.003 0.000 1.205 725 P CA -0.113 62.985 63.100 -0.003 0.000 0.765 725 P CB 0.628 32.326 31.700 -0.003 0.000 0.828 726 Q N 1.708 121.506 119.800 -0.004 0.000 2.408 726 Q HA 0.162 4.576 4.340 0.124 0.000 0.205 726 Q C 0.687 176.685 176.000 -0.005 0.000 0.919 726 Q CA 0.264 56.064 55.803 -0.004 0.000 0.932 726 Q CB -0.661 28.074 28.738 -0.004 0.000 1.058 726 Q HN 0.475 nan 8.270 nan 0.000 0.517 727 L N 0.235 121.455 121.223 -0.005 0.000 2.331 727 L HA 0.614 5.029 4.340 0.124 0.000 0.278 727 L C 0.320 177.186 176.870 -0.005 0.000 1.106 727 L CA -0.113 54.724 54.840 -0.006 0.000 0.824 727 L CB 1.076 43.131 42.059 -0.007 0.000 1.142 727 L HN 0.070 nan 8.230 nan 0.000 0.443 728 S N 1.149 116.846 115.700 -0.006 0.000 2.601 728 S HA 0.406 4.950 4.470 0.124 0.000 0.312 728 S C 1.344 175.941 174.600 -0.006 0.000 1.107 728 S CA 0.233 58.430 58.200 -0.005 0.000 1.129 728 S CB 0.610 63.807 63.200 -0.004 0.000 0.982 728 S HN 0.858 nan 8.310 nan 0.000 0.469 729 T N 5.758 120.309 114.554 -0.006 0.000 2.684 729 T HA -0.097 4.327 4.350 0.124 0.000 0.267 729 T C 1.744 176.440 174.700 -0.006 0.000 1.036 729 T CA 1.612 63.708 62.100 -0.006 0.000 1.148 729 T CB -0.272 68.593 68.868 -0.006 0.000 0.863 729 T HN 0.690 nan 8.240 nan 0.000 0.436 730 I N 0.817 121.385 120.570 -0.004 0.000 2.179 730 I HA -0.197 4.047 4.170 0.124 0.000 0.242 730 I C 2.809 178.924 176.117 -0.003 0.000 1.088 730 I CA 1.147 62.445 61.300 -0.003 0.000 1.357 730 I CB -0.457 37.542 38.000 -0.002 0.000 1.051 730 I HN 0.257 nan 8.210 nan 0.000 0.409 731 S N 0.671 116.369 115.700 -0.004 0.000 2.359 731 S HA -0.261 4.283 4.470 0.124 0.000 0.224 731 S C 2.567 177.163 174.600 -0.006 0.000 1.035 731 S CA 2.049 60.246 58.200 -0.004 0.000 1.018 731 S CB -0.292 62.906 63.200 -0.004 0.000 0.876 731 S HN 0.453 nan 8.310 nan 0.000 0.448 732 R N 0.689 121.184 120.500 -0.008 0.000 2.096 732 R HA 0.257 4.671 4.340 0.124 0.000 0.235 732 R C 2.547 178.840 176.300 -0.011 0.000 1.127 732 R CA 1.933 58.026 56.100 -0.012 0.000 0.968 732 R CB -1.768 28.524 30.300 -0.013 0.000 0.861 732 R HN 0.691 nan 8.270 nan 0.000 0.440 733 A N 0.239 123.054 122.820 -0.009 0.000 1.929 733 A HA 0.177 4.571 4.320 0.124 0.000 0.216 733 A C 2.367 179.948 177.584 -0.005 0.000 1.176 733 A CA 1.258 53.291 52.037 -0.008 0.000 0.628 733 A CB -0.089 18.908 19.000 -0.006 0.000 0.816 733 A HN 0.434 nan 8.150 nan 0.000 0.444 734 L N -0.556 120.665 121.223 -0.003 0.000 2.307 734 L HA 0.013 4.427 4.340 0.124 0.000 0.211 734 L C 0.514 177.384 176.870 0.000 0.000 1.099 734 L CA 0.139 54.979 54.840 -0.000 0.000 0.816 734 L CB -0.307 41.753 42.059 0.001 0.000 0.952 734 L HN 0.168 nan 8.230 nan 0.000 0.455 735 T N 2.265 116.817 114.554 -0.003 0.000 2.871 735 T HA 0.070 4.494 4.350 0.124 0.000 0.296 735 T C -2.113 172.585 174.700 -0.003 0.000 0.998 735 T CA -0.707 61.391 62.100 -0.003 0.000 1.162 735 T CB 0.450 69.313 68.868 -0.009 0.000 0.947 735 T HN -0.005 nan 8.240 nan 0.000 0.536 736 P HA 0.139 nan 4.420 nan 0.000 0.268 736 P C -0.050 177.249 177.300 -0.002 0.000 1.205 736 P CA -0.450 62.654 63.100 0.007 0.000 0.771 736 P CB 0.358 32.069 31.700 0.018 0.000 0.858 737 S N 3.227 118.925 115.700 -0.003 0.000 2.569 737 S HA 0.082 4.626 4.470 0.124 0.000 0.274 737 S C -1.580 173.010 174.600 -0.016 0.000 1.353 737 S CA -0.602 57.587 58.200 -0.018 0.000 1.023 737 S CB -0.289 62.901 63.200 -0.016 0.000 0.876 737 S HN 0.276 nan 8.310 nan 0.000 0.540 738 P HA -0.095 nan 4.420 nan 0.000 0.216 738 P C 1.515 178.825 177.300 0.018 0.000 1.153 738 P CA 0.753 63.830 63.100 -0.038 0.000 0.858 738 P CB -0.186 31.420 31.700 -0.156 0.000 0.789 739 V N -1.146 118.772 119.914 0.007 0.000 2.427 739 V HA -0.233 3.961 4.120 0.124 0.000 0.248 739 V C 2.441 178.566 176.094 0.052 0.000 1.051 739 V CA 1.756 64.070 62.300 0.024 0.000 1.048 739 V CB -1.130 30.698 31.823 0.008 0.000 0.666 739 V HN 0.108 nan 8.190 nan 0.000 0.456 740 M N -0.590 119.039 119.600 0.050 0.000 2.175 740 M HA -0.132 4.422 4.480 0.124 0.000 0.264 740 M C 2.216 178.563 176.300 0.079 0.000 1.063 740 M CA 1.471 56.813 55.300 0.070 0.000 1.119 740 M CB -0.405 32.224 32.600 0.048 0.000 1.377 740 M HN 0.253 nan 8.290 nan 0.000 0.415 741 V N 0.821 120.770 119.914 0.059 0.000 2.343 741 V HA -0.254 3.940 4.120 0.124 0.000 0.247 741 V C 2.276 178.423 176.094 0.089 0.000 1.051 741 V CA 1.518 63.854 62.300 0.061 0.000 1.036 741 V CB -0.692 31.152 31.823 0.035 0.000 0.654 741 V HN 0.469 nan 8.190 nan 0.000 0.451 742 L N -0.081 121.198 121.223 0.092 0.000 2.079 742 L HA -0.232 4.182 4.340 0.124 0.000 0.210 742 L C 2.597 179.578 176.870 0.184 0.000 1.081 742 L CA 2.083 56.995 54.840 0.119 0.000 0.752 742 L CB -0.591 41.500 42.059 0.053 0.000 0.896 742 L HN 0.453 nan 8.230 nan 0.000 0.433 743 E N 0.453 120.783 120.200 0.217 0.000 2.077 743 E HA -0.229 4.195 4.350 0.124 0.000 0.193 743 E C 1.895 178.653 176.600 0.262 0.000 0.989 743 E CA 1.325 57.950 56.400 0.375 0.000 0.800 743 E CB 0.123 30.044 29.700 0.368 0.000 0.746 743 E HN 0.446 nan 8.360 nan 0.000 0.452 744 N N 0.809 119.616 118.700 0.178 0.000 2.223 744 N HA -0.151 4.663 4.740 0.124 0.000 0.185 744 N C 1.910 177.514 175.510 0.156 0.000 1.016 744 N CA 1.513 54.647 53.050 0.139 0.000 0.863 744 N CB -0.239 38.307 38.487 0.098 0.000 0.983 744 N HN 0.524 nan 8.380 nan 0.000 0.429 745 I N -1.733 118.950 120.570 0.188 0.000 3.956 745 I HA 0.250 4.494 4.170 0.124 0.000 0.333 745 I C 0.215 176.544 176.117 0.353 0.000 1.302 745 I CA -0.364 61.071 61.300 0.225 0.000 1.122 745 I CB -0.080 38.013 38.000 0.156 0.000 1.013 745 I HN -0.263 nan 8.210 nan 0.000 0.405 746 E N 3.954 124.348 120.200 0.323 0.000 2.417 746 E HA 0.211 4.635 4.350 0.124 0.000 0.261 746 E C -2.140 174.587 176.600 0.212 0.000 1.000 746 E CA -1.559 55.010 56.400 0.282 0.000 0.919 746 E CB 0.285 30.193 29.700 0.347 0.000 0.955 746 E HN 0.226 nan 8.360 nan 0.000 0.455 747 P HA 0.137 nan 4.420 nan 0.000 0.269 747 P C -0.694 176.687 177.300 0.135 0.000 1.209 747 P CA 0.222 63.401 63.100 0.133 0.000 0.776 747 P CB 0.492 32.242 31.700 0.083 0.000 0.876 748 E N 2.874 123.152 120.200 0.131 0.000 2.392 748 E HA 0.154 4.578 4.350 0.124 0.000 0.259 748 E C 0.504 177.179 176.600 0.125 0.000 1.108 748 E CA -0.566 55.913 56.400 0.131 0.000 0.916 748 E CB -0.045 29.732 29.700 0.128 0.000 0.989 748 E HN 0.429 nan 8.360 nan 0.000 0.432 749 I N 1.081 121.720 120.570 0.116 0.000 2.710 749 I HA 0.069 4.313 4.170 0.124 0.000 0.286 749 I C 0.133 176.280 176.117 0.050 0.000 1.181 749 I CA -0.089 61.250 61.300 0.064 0.000 1.430 749 I CB 0.703 38.707 38.000 0.005 0.000 1.367 749 I HN 0.290 nan 8.210 nan 0.000 0.577 750 V N 7.205 127.131 119.914 0.020 0.000 2.481 750 V HA 0.246 4.440 4.120 0.124 0.000 0.286 750 V C -0.267 175.798 176.094 -0.048 0.000 1.042 750 V CA -0.537 61.804 62.300 0.068 0.000 0.928 750 V CB 1.282 33.157 31.823 0.086 0.000 0.986 750 V HN 0.388 nan 8.190 nan 0.000 0.462 751 Y N 1.896 122.222 120.300 0.043 0.000 2.301 751 Y HA 0.455 5.079 4.550 0.124 0.000 0.325 751 Y C 1.210 177.131 175.900 0.035 0.000 1.203 751 Y CA 0.081 58.198 58.100 0.028 0.000 1.255 751 Y CB 1.488 39.965 38.460 0.028 0.000 1.232 751 Y HN 0.672 nan 8.280 nan 0.000 0.501 752 A N 1.939 124.851 122.820 0.153 0.000 2.072 752 A HA 0.262 4.656 4.320 0.124 0.000 0.216 752 A C 1.764 179.434 177.584 0.143 0.000 1.156 752 A CA 0.715 52.822 52.037 0.116 0.000 0.701 752 A CB -0.980 18.064 19.000 0.073 0.000 0.816 752 A HN 1.391 nan 8.150 nan 0.000 0.458 753 G N -1.548 107.358 108.800 0.176 0.000 2.221 753 G HA2 -0.324 3.710 3.960 0.124 0.000 0.265 753 G HA3 -0.324 3.710 3.960 0.124 0.000 0.265 753 G C 0.001 174.976 174.900 0.125 0.000 1.041 753 G CA 0.330 45.505 45.100 0.124 0.000 0.807 753 G HN 0.990 nan 8.290 nan 0.000 0.502 754 Y N 1.205 121.526 120.300 0.036 0.000 2.620 754 Y HA 0.429 5.053 4.550 0.124 0.000 0.330 754 Y C 0.247 176.155 175.900 0.012 0.000 1.186 754 Y CA -0.403 57.708 58.100 0.019 0.000 1.467 754 Y CB 0.989 39.460 38.460 0.019 0.000 1.262 754 Y HN 0.187 nan 8.280 nan 0.000 0.550 755 D N 3.921 123.945 120.400 -0.626 0.000 2.441 755 D HA 0.108 4.822 4.640 0.124 0.000 0.231 755 D C 0.663 176.451 176.300 -0.854 0.000 1.073 755 D CA 0.013 53.687 54.000 -0.544 0.000 0.850 755 D CB 1.030 41.668 40.800 -0.269 0.000 1.062 755 D HN 0.638 nan 8.370 nan 0.000 0.524 756 S N 1.780 117.052 115.700 -0.713 0.000 2.500 756 S HA -0.188 4.356 4.470 0.124 0.000 0.239 756 S C 1.767 176.232 174.600 -0.225 0.000 0.989 756 S CA 1.084 59.014 58.200 -0.450 0.000 0.951 756 S CB -0.316 62.799 63.200 -0.141 0.000 0.759 756 S HN 0.384 nan 8.310 nan 0.000 0.523 757 S N 1.038 116.615 115.700 -0.206 0.000 2.461 757 S HA 0.103 4.648 4.470 0.124 0.000 0.228 757 S C 0.631 175.172 174.600 -0.098 0.000 1.005 757 S CA -0.164 57.966 58.200 -0.118 0.000 0.942 757 S CB -0.463 62.679 63.200 -0.097 0.000 0.776 757 S HN 0.518 nan 8.310 nan 0.000 0.514 758 K N 2.964 123.288 120.400 -0.126 0.000 2.298 758 K HA 0.321 4.715 4.320 0.124 0.000 0.280 758 K C -2.608 173.972 176.600 -0.032 0.000 1.032 758 K CA -2.035 54.209 56.287 -0.071 0.000 0.958 758 K CB 0.240 32.699 32.500 -0.068 0.000 0.978 758 K HN 0.237 nan 8.250 nan 0.000 0.472 759 P HA -0.052 nan 4.420 nan 0.000 0.266 759 P C -0.775 176.537 177.300 0.021 0.000 1.195 759 P CA 0.080 63.179 63.100 -0.000 0.000 0.768 759 P CB 0.431 32.128 31.700 -0.004 0.000 0.838 760 D N 1.755 122.169 120.400 0.023 0.000 2.713 760 D HA 0.090 4.804 4.640 0.124 0.000 0.229 760 D C 0.631 176.930 176.300 -0.001 0.000 1.136 760 D CA 0.369 54.381 54.000 0.020 0.000 1.010 760 D CB -0.273 40.523 40.800 -0.006 0.000 1.084 760 D HN 0.355 nan 8.370 nan 0.000 0.495 761 T N -3.527 111.035 114.554 0.014 0.000 2.952 761 T HA 0.581 5.005 4.350 0.124 0.000 0.286 761 T C 1.499 176.218 174.700 0.032 0.000 1.024 761 T CA -0.756 61.354 62.100 0.017 0.000 1.029 761 T CB 2.145 71.022 68.868 0.016 0.000 1.094 761 T HN -0.010 nan 8.240 nan 0.000 0.515 762 A N 0.658 123.507 122.820 0.049 0.000 1.908 762 A HA 0.051 4.445 4.320 0.124 0.000 0.218 762 A C 2.555 180.180 177.584 0.068 0.000 1.181 762 A CA 2.316 54.401 52.037 0.080 0.000 0.627 762 A CB -1.820 17.252 19.000 0.121 0.000 0.818 762 A HN 1.183 nan 8.150 nan 0.000 0.445 763 E N 0.209 120.436 120.200 0.045 0.000 2.085 763 E HA -0.282 4.142 4.350 0.124 0.000 0.194 763 E C 1.688 178.296 176.600 0.013 0.000 0.994 763 E CA 1.837 58.251 56.400 0.022 0.000 0.801 763 E CB -1.171 28.532 29.700 0.005 0.000 0.743 763 E HN 0.907 nan 8.360 nan 0.000 0.453 764 N N -0.435 118.279 118.700 0.024 0.000 2.207 764 N HA 0.077 4.891 4.740 0.124 0.000 0.182 764 N C 2.023 177.566 175.510 0.055 0.000 1.020 764 N CA 1.064 54.133 53.050 0.032 0.000 0.858 764 N CB -0.055 38.455 38.487 0.039 0.000 0.991 764 N HN 0.305 nan 8.380 nan 0.000 0.427 765 L N 0.765 122.027 121.223 0.065 0.000 2.046 765 L HA -0.123 4.291 4.340 0.124 0.000 0.208 765 L C 2.061 178.959 176.870 0.047 0.000 1.077 765 L CA 0.945 55.834 54.840 0.083 0.000 0.747 765 L CB -0.400 41.704 42.059 0.076 0.000 0.896 765 L HN 0.222 nan 8.230 nan 0.000 0.432 766 L N -1.217 120.030 121.223 0.040 0.000 2.093 766 L HA -0.152 4.263 4.340 0.124 0.000 0.208 766 L C 2.694 179.514 176.870 -0.083 0.000 1.085 766 L CA 0.901 55.744 54.840 0.006 0.000 0.755 766 L CB -0.461 41.639 42.059 0.067 0.000 0.904 766 L HN 0.188 nan 8.230 nan 0.000 0.435 767 S N -0.761 114.891 115.700 -0.080 0.000 2.382 767 S HA -0.166 4.378 4.470 0.124 0.000 0.228 767 S C 2.010 176.570 174.600 -0.067 0.000 1.027 767 S CA 1.760 59.891 58.200 -0.116 0.000 0.991 767 S CB -0.257 62.901 63.200 -0.070 0.000 0.823 767 S HN 0.428 nan 8.310 nan 0.000 0.469 768 T N 2.937 117.480 114.554 -0.017 0.000 2.708 768 T HA 0.028 4.452 4.350 0.124 0.000 0.266 768 T C 1.751 176.425 174.700 -0.043 0.000 1.037 768 T CA 0.958 63.065 62.100 0.012 0.000 1.146 768 T CB -0.429 68.495 68.868 0.094 0.000 0.865 768 T HN 0.250 nan 8.240 nan 0.000 0.435 769 L N 1.137 122.293 121.223 -0.111 0.000 2.017 769 L HA -0.140 4.274 4.340 0.124 0.000 0.208 769 L C 2.606 179.435 176.870 -0.069 0.000 1.073 769 L CA 1.073 55.800 54.840 -0.187 0.000 0.745 769 L CB -0.655 41.212 42.059 -0.320 0.000 0.894 769 L HN 0.222 nan 8.230 nan 0.000 0.432 770 N N 0.376 119.033 118.700 -0.073 0.000 2.120 770 N HA -0.199 4.616 4.740 0.124 0.000 0.188 770 N C 2.158 177.682 175.510 0.024 0.000 1.024 770 N CA 1.881 54.913 53.050 -0.031 0.000 0.852 770 N CB -0.440 37.903 38.487 -0.240 0.000 1.003 770 N HN 0.342 nan 8.380 nan 0.000 0.424 771 R N 1.154 121.656 120.500 0.003 0.000 2.096 771 R HA 0.010 4.424 4.340 0.124 0.000 0.235 771 R C 2.263 178.596 176.300 0.054 0.000 1.127 771 R CA 1.368 57.490 56.100 0.036 0.000 0.968 771 R CB -1.505 28.812 30.300 0.030 0.000 0.861 771 R HN 0.274 nan 8.270 nan 0.000 0.440 772 L N 0.202 121.450 121.223 0.043 0.000 2.046 772 L HA 0.060 4.474 4.340 0.124 0.000 0.208 772 L C 2.758 179.682 176.870 0.091 0.000 1.077 772 L CA 2.228 57.103 54.840 0.059 0.000 0.747 772 L CB -0.755 41.320 42.059 0.027 0.000 0.896 772 L HN 0.416 nan 8.230 nan 0.000 0.432 773 A N -0.285 122.602 122.820 0.111 0.000 1.908 773 A HA -0.102 4.293 4.320 0.124 0.000 0.218 773 A C 2.368 180.040 177.584 0.146 0.000 1.181 773 A CA 1.662 53.805 52.037 0.177 0.000 0.627 773 A CB -1.687 17.480 19.000 0.277 0.000 0.818 773 A HN 0.551 nan 8.150 nan 0.000 0.445 774 G N -0.300 108.564 108.800 0.106 0.000 2.440 774 G HA2 -0.259 3.775 3.960 0.124 0.000 0.218 774 G HA3 -0.259 3.775 3.960 0.124 0.000 0.218 774 G C 1.677 176.625 174.900 0.080 0.000 1.154 774 G CA 1.178 46.324 45.100 0.076 0.000 0.767 774 G HN 0.600 nan 8.290 nan 0.000 0.552 775 K N 0.032 120.484 120.400 0.085 0.000 2.097 775 K HA -0.054 4.340 4.320 0.124 0.000 0.205 775 K C 2.720 179.377 176.600 0.096 0.000 1.050 775 K CA 1.168 57.507 56.287 0.087 0.000 0.938 775 K CB -0.160 32.395 32.500 0.091 0.000 0.718 775 K HN 0.359 nan 8.250 nan 0.000 0.442 776 Q N -0.114 119.748 119.800 0.104 0.000 2.124 776 Q HA -0.074 4.340 4.340 0.124 0.000 0.202 776 Q C 2.063 178.127 176.000 0.108 0.000 0.977 776 Q CA 1.072 56.939 55.803 0.106 0.000 0.850 776 Q CB 0.016 28.826 28.738 0.119 0.000 0.901 776 Q HN 0.253 nan 8.270 nan 0.000 0.429 777 M N 0.006 119.678 119.600 0.119 0.000 2.296 777 M HA -0.085 4.470 4.480 0.124 0.000 0.265 777 M C 2.051 178.414 176.300 0.104 0.000 1.064 777 M CA 1.157 56.528 55.300 0.118 0.000 1.109 777 M CB -0.586 32.070 32.600 0.094 0.000 1.396 777 M HN 0.257 nan 8.290 nan 0.000 0.430 778 I N 0.128 120.754 120.570 0.092 0.000 2.264 778 I HA -0.318 3.927 4.170 0.124 0.000 0.248 778 I C 2.419 178.602 176.117 0.110 0.000 1.111 778 I CA 1.088 62.444 61.300 0.092 0.000 1.382 778 I CB -0.322 37.727 38.000 0.081 0.000 1.060 778 I HN 0.320 nan 8.210 nan 0.000 0.418 779 Q N 0.013 119.879 119.800 0.110 0.000 2.172 779 Q HA -0.063 4.351 4.340 0.124 0.000 0.200 779 Q C 2.493 178.585 176.000 0.152 0.000 0.964 779 Q CA 1.079 56.956 55.803 0.122 0.000 0.855 779 Q CB -0.535 28.264 28.738 0.100 0.000 0.918 779 Q HN 0.382 nan 8.270 nan 0.000 0.444 780 V N 0.560 120.552 119.914 0.129 0.000 2.343 780 V HA -0.201 3.993 4.120 0.124 0.000 0.247 780 V C 2.431 178.707 176.094 0.302 0.000 1.051 780 V CA 1.346 63.749 62.300 0.173 0.000 1.036 780 V CB -0.545 31.351 31.823 0.122 0.000 0.654 780 V HN 0.094 nan 8.190 nan 0.000 0.451 781 V N -0.382 119.662 119.914 0.216 0.000 2.358 781 V HA -0.256 3.938 4.120 0.124 0.000 0.246 781 V C 2.393 178.606 176.094 0.198 0.000 1.047 781 V CA 1.926 64.347 62.300 0.201 0.000 1.035 781 V CB -0.700 31.213 31.823 0.149 0.000 0.658 781 V HN 0.532 nan 8.190 nan 0.000 0.452 782 K N -1.149 119.366 120.400 0.192 0.000 2.097 782 K HA -0.244 4.150 4.320 0.124 0.000 0.206 782 K C 1.954 178.679 176.600 0.209 0.000 1.049 782 K CA 1.984 58.374 56.287 0.173 0.000 0.933 782 K CB -0.302 32.290 32.500 0.155 0.000 0.717 782 K HN 0.650 nan 8.250 nan 0.000 0.442 783 W N 1.506 122.827 121.300 0.035 0.000 2.358 783 W HA -0.179 4.557 4.660 0.126 0.000 0.303 783 W C 2.075 178.580 176.519 -0.023 0.000 1.208 783 W CA 1.895 59.245 57.345 0.008 0.000 1.274 783 W CB -0.294 29.160 29.460 -0.008 0.000 1.138 783 W HN 0.037 nan 8.180 nan 0.000 0.515 784 A N 0.647 123.486 122.820 0.031 0.000 1.972 784 A HA -0.193 4.201 4.320 0.124 0.000 0.219 784 A C 1.937 179.480 177.584 -0.069 0.000 1.169 784 A CA 1.834 53.684 52.037 -0.313 0.000 0.635 784 A CB -0.708 18.246 19.000 -0.076 0.000 0.810 784 A HN 0.400 nan 8.150 nan 0.000 0.446 785 K N -0.420 120.011 120.400 0.051 0.000 2.152 785 K HA -0.097 4.297 4.320 0.124 0.000 0.206 785 K C 1.304 177.918 176.600 0.023 0.000 1.048 785 K CA 1.650 57.985 56.287 0.080 0.000 0.933 785 K CB -0.196 32.351 32.500 0.079 0.000 0.721 785 K HN 0.573 nan 8.250 nan 0.000 0.447 786 V N -1.230 118.651 119.914 -0.055 0.000 3.319 786 V HA 0.207 4.401 4.120 0.124 0.000 0.317 786 V C 0.040 176.042 176.094 -0.154 0.000 1.411 786 V CA -0.644 61.618 62.300 -0.064 0.000 1.112 786 V CB -0.184 31.625 31.823 -0.023 0.000 1.031 786 V HN -0.003 nan 8.190 nan 0.000 0.448 787 L N 3.304 124.354 121.223 -0.288 0.000 2.369 787 L HA 0.569 4.983 4.340 0.124 0.000 0.279 787 L C -2.419 174.384 176.870 -0.112 0.000 1.108 787 L CA -1.730 52.867 54.840 -0.404 0.000 0.852 787 L CB 0.294 41.852 42.059 -0.834 0.000 1.169 787 L HN 0.067 nan 8.230 nan 0.000 0.452 788 P HA 0.186 nan 4.420 nan 0.000 0.261 788 P C 0.678 178.066 177.300 0.146 0.000 1.183 788 P CA 1.155 64.292 63.100 0.061 0.000 0.761 788 P CB 0.594 32.329 31.700 0.059 0.000 0.785 789 G N 2.589 111.452 108.800 0.105 0.000 2.268 789 G HA2 -0.373 3.661 3.960 0.124 0.000 0.240 789 G HA3 -0.373 3.661 3.960 0.124 0.000 0.240 789 G C 0.894 175.888 174.900 0.158 0.000 1.010 789 G CA 0.089 45.265 45.100 0.126 0.000 0.618 789 G HN 0.471 nan 8.290 nan 0.000 0.516 790 F N 2.578 122.512 119.950 -0.027 0.000 2.186 790 F HA 0.229 4.831 4.527 0.124 0.000 0.299 790 F C 2.840 178.627 175.800 -0.023 0.000 1.090 790 F CA 2.775 60.747 58.000 -0.047 0.000 1.307 790 F CB -0.436 38.490 39.000 -0.124 0.000 1.019 790 F HN 0.398 nan 8.300 nan 0.000 0.489 791 K N 0.079 120.488 120.400 0.015 0.000 2.442 791 K HA -0.101 4.293 4.320 0.124 0.000 0.198 791 K C 1.523 178.079 176.600 -0.072 0.000 1.044 791 K CA 1.607 57.860 56.287 -0.056 0.000 0.948 791 K CB -1.187 31.311 32.500 -0.004 0.000 0.762 791 K HN 0.409 nan 8.250 nan 0.000 0.472 792 N N 0.111 118.782 118.700 -0.049 0.000 2.446 792 N HA 0.077 4.892 4.740 0.124 0.000 0.179 792 N C 0.324 175.798 175.510 -0.061 0.000 1.054 792 N CA 0.217 53.244 53.050 -0.039 0.000 0.905 792 N CB -0.085 38.397 38.487 -0.009 0.000 0.973 792 N HN 0.472 nan 8.380 nan 0.000 0.448 793 L N 1.839 122.991 121.223 -0.120 0.000 2.417 793 L HA 0.294 4.708 4.340 0.124 0.000 0.268 793 L C -2.012 174.770 176.870 -0.147 0.000 1.158 793 L CA -1.776 52.985 54.840 -0.131 0.000 0.819 793 L CB -0.056 41.877 42.059 -0.209 0.000 1.112 793 L HN -0.248 nan 8.230 nan 0.000 0.458 794 P HA -0.106 nan 4.420 nan 0.000 0.264 794 P C 0.531 177.761 177.300 -0.117 0.000 1.179 794 P CA -0.109 62.940 63.100 -0.085 0.000 0.763 794 P CB 0.522 32.188 31.700 -0.057 0.000 0.806 795 L N 4.578 125.746 121.223 -0.091 0.000 2.043 795 L HA -0.271 4.143 4.340 0.124 0.000 0.212 795 L C 2.496 179.327 176.870 -0.065 0.000 1.075 795 L CA 2.828 57.617 54.840 -0.085 0.000 0.752 795 L CB -1.681 40.350 42.059 -0.047 0.000 0.891 795 L HN 0.494 nan 8.230 nan 0.000 0.432 796 E N -0.897 119.276 120.200 -0.044 0.000 2.118 796 E HA -0.265 4.159 4.350 0.124 0.000 0.195 796 E C 1.869 178.456 176.600 -0.023 0.000 0.992 796 E CA 1.647 58.034 56.400 -0.022 0.000 0.804 796 E CB -0.983 28.707 29.700 -0.017 0.000 0.741 796 E HN 0.688 nan 8.360 nan 0.000 0.458 797 D N -0.097 120.268 120.400 -0.057 0.000 2.149 797 D HA -0.086 4.628 4.640 0.124 0.000 0.201 797 D C 2.205 178.470 176.300 -0.058 0.000 0.972 797 D CA 1.168 55.131 54.000 -0.061 0.000 0.835 797 D CB -0.294 40.460 40.800 -0.076 0.000 0.966 797 D HN 0.593 nan 8.370 nan 0.000 0.476 798 Q N 0.134 119.823 119.800 -0.185 0.000 2.061 798 Q HA -0.107 4.308 4.340 0.124 0.000 0.204 798 Q C 2.420 178.496 176.000 0.127 0.000 0.984 798 Q CA 0.930 56.566 55.803 -0.278 0.000 0.846 798 Q CB -0.071 28.378 28.738 -0.482 0.000 0.902 798 Q HN 0.335 nan 8.270 nan 0.000 0.421 799 I N 0.155 120.771 120.570 0.077 0.000 2.226 799 I HA -0.276 3.968 4.170 0.124 0.000 0.245 799 I C 2.286 178.504 176.117 0.167 0.000 1.100 799 I CA 1.169 62.543 61.300 0.124 0.000 1.374 799 I CB -0.395 37.647 38.000 0.070 0.000 1.057 799 I HN 0.206 nan 8.210 nan 0.000 0.413 800 T N 1.251 115.897 114.554 0.153 0.000 2.684 800 T HA -0.136 4.288 4.350 0.124 0.000 0.267 800 T C 1.933 176.831 174.700 0.330 0.000 1.036 800 T CA 1.361 63.601 62.100 0.233 0.000 1.148 800 T CB -0.294 68.646 68.868 0.121 0.000 0.863 800 T HN 0.232 nan 8.240 nan 0.000 0.436 801 L N 0.144 121.526 121.223 0.265 0.000 2.093 801 L HA 0.001 4.415 4.340 0.124 0.000 0.208 801 L C 2.394 179.471 176.870 0.344 0.000 1.085 801 L CA 1.018 56.042 54.840 0.306 0.000 0.755 801 L CB -0.501 41.793 42.059 0.391 0.000 0.904 801 L HN 0.281 nan 8.230 nan 0.000 0.435 802 I N -0.604 120.175 120.570 0.349 0.000 2.226 802 I HA -0.306 3.938 4.170 0.124 0.000 0.245 802 I C 2.553 178.848 176.117 0.297 0.000 1.100 802 I CA 1.332 62.812 61.300 0.299 0.000 1.374 802 I CB -0.264 37.900 38.000 0.273 0.000 1.057 802 I HN 0.335 nan 8.210 nan 0.000 0.413 803 Q N -0.346 119.610 119.800 0.259 0.000 2.124 803 Q HA -0.208 4.206 4.340 0.124 0.000 0.202 803 Q C 2.023 178.188 176.000 0.276 0.000 0.977 803 Q CA 1.663 57.580 55.803 0.189 0.000 0.850 803 Q CB -0.120 28.660 28.738 0.072 0.000 0.901 803 Q HN 0.513 nan 8.270 nan 0.000 0.429 804 Y N -0.250 120.185 120.300 0.224 0.000 2.420 804 Y HA -0.074 4.551 4.550 0.124 0.000 0.292 804 Y C 2.404 178.428 175.900 0.207 0.000 1.119 804 Y CA 1.157 59.384 58.100 0.211 0.000 1.229 804 Y CB 0.337 38.871 38.460 0.123 0.000 1.026 804 Y HN 0.128 nan 8.280 nan 0.000 0.554 805 S N -0.360 115.549 115.700 0.348 0.000 2.540 805 S HA -0.065 4.479 4.470 0.124 0.000 0.218 805 S C 1.709 176.386 174.600 0.129 0.000 0.977 805 S CA -0.244 58.070 58.200 0.191 0.000 0.918 805 S CB -0.933 62.362 63.200 0.158 0.000 0.806 805 S HN 0.640 nan 8.310 nan 0.000 0.496 806 W N 1.768 123.117 121.300 0.080 0.000 2.318 806 W HA -0.195 4.539 4.660 0.123 0.000 0.313 806 W C 1.593 178.139 176.519 0.046 0.000 1.221 806 W CA 1.339 58.719 57.345 0.059 0.000 1.266 806 W CB -1.185 28.312 29.460 0.061 0.000 1.150 806 W HN 0.431 nan 8.180 nan 0.000 0.496 807 M N 1.870 120.807 119.600 -1.106 0.000 2.175 807 M HA -0.106 4.448 4.480 0.124 0.000 0.264 807 M C 2.616 178.679 176.300 -0.395 0.000 1.063 807 M CA 2.386 57.081 55.300 -1.009 0.000 1.119 807 M CB -0.861 31.058 32.600 -1.134 0.000 1.377 807 M HN 0.030 nan 8.290 nan 0.000 0.415 808 S N -0.011 115.526 115.700 -0.271 0.000 2.356 808 S HA -0.106 4.438 4.470 0.124 0.000 0.223 808 S C 1.834 176.383 174.600 -0.084 0.000 1.032 808 S CA 1.533 59.639 58.200 -0.157 0.000 1.005 808 S CB -0.459 62.649 63.200 -0.153 0.000 0.867 808 S HN 0.593 nan 8.310 nan 0.000 0.449 809 L N 0.950 122.131 121.223 -0.070 0.000 2.012 809 L HA -0.133 4.281 4.340 0.124 0.000 0.210 809 L C 2.397 179.283 176.870 0.027 0.000 1.073 809 L CA 1.309 56.126 54.840 -0.039 0.000 0.748 809 L CB -0.611 41.411 42.059 -0.062 0.000 0.891 809 L HN 0.354 nan 8.230 nan 0.000 0.431 810 L N -0.603 120.628 121.223 0.013 0.000 2.179 810 L HA -0.111 4.303 4.340 0.124 0.000 0.208 810 L C 2.870 179.770 176.870 0.050 0.000 1.096 810 L CA 1.270 56.142 54.840 0.053 0.000 0.779 810 L CB -0.530 41.582 42.059 0.088 0.000 0.922 810 L HN 0.387 nan 8.230 nan 0.000 0.443 811 S N -0.363 115.342 115.700 0.008 0.000 2.406 811 S HA -0.175 4.369 4.470 0.124 0.000 0.228 811 S C 1.937 176.590 174.600 0.088 0.000 1.020 811 S CA 0.564 58.765 58.200 0.003 0.000 0.965 811 S CB -0.686 62.483 63.200 -0.051 0.000 0.798 811 S HN 0.307 nan 8.310 nan 0.000 0.488 812 F N 2.907 122.855 119.950 -0.004 0.000 2.146 812 F HA 0.223 4.822 4.527 0.120 0.000 0.298 812 F C 2.571 178.539 175.800 0.279 0.000 1.096 812 F CA 0.557 58.630 58.000 0.123 0.000 1.275 812 F CB -0.836 38.230 39.000 0.109 0.000 1.008 812 F HN 0.296 nan 8.300 nan 0.000 0.480 813 A N -0.099 122.919 122.820 0.329 0.000 1.969 813 A HA -0.122 4.272 4.320 0.124 0.000 0.218 813 A C 2.075 179.767 177.584 0.179 0.000 1.169 813 A CA 1.471 53.701 52.037 0.322 0.000 0.635 813 A CB -1.125 18.013 19.000 0.231 0.000 0.810 813 A HN 0.468 nan 8.150 nan 0.000 0.445 814 L N -0.065 121.189 121.223 0.053 0.000 2.017 814 L HA -0.110 4.304 4.340 0.124 0.000 0.208 814 L C 2.379 179.164 176.870 -0.141 0.000 1.073 814 L CA 2.709 57.493 54.840 -0.094 0.000 0.745 814 L CB -0.707 41.205 42.059 -0.245 0.000 0.894 814 L HN 0.242 nan 8.230 nan 0.000 0.432 815 S N -0.849 114.741 115.700 -0.184 0.000 2.382 815 S HA -0.211 4.334 4.470 0.124 0.000 0.228 815 S C 1.549 176.032 174.600 -0.194 0.000 1.027 815 S CA 1.271 59.247 58.200 -0.373 0.000 0.991 815 S CB -0.687 62.063 63.200 -0.750 0.000 0.823 815 S HN 0.712 nan 8.310 nan 0.000 0.469 816 W N 2.773 124.003 121.300 -0.116 0.000 2.355 816 W HA -0.122 4.611 4.660 0.121 0.000 0.309 816 W C 2.019 178.492 176.519 -0.076 0.000 1.206 816 W CA 1.196 58.486 57.345 -0.092 0.000 1.284 816 W CB -0.336 28.684 29.460 -0.733 0.000 1.145 816 W HN 0.253 nan 8.180 nan 0.000 0.502 817 R N 0.245 120.722 120.500 -0.039 0.000 2.096 817 R HA -0.127 4.287 4.340 0.124 0.000 0.235 817 R C 2.448 178.636 176.300 -0.188 0.000 1.127 817 R CA 1.899 57.959 56.100 -0.067 0.000 0.968 817 R CB -0.634 29.756 30.300 0.151 0.000 0.861 817 R HN 0.065 nan 8.270 nan 0.000 0.440 818 S N 0.351 115.979 115.700 -0.119 0.000 2.368 818 S HA -0.188 4.356 4.470 0.124 0.000 0.225 818 S C 1.589 176.106 174.600 -0.139 0.000 1.030 818 S CA 1.245 59.394 58.200 -0.085 0.000 0.999 818 S CB -0.409 62.738 63.200 -0.089 0.000 0.844 818 S HN 0.393 nan 8.310 nan 0.000 0.459 819 Y N 2.550 122.634 120.300 -0.359 0.000 2.114 819 Y HA -0.088 4.536 4.550 0.123 0.000 0.284 819 Y C 2.324 177.908 175.900 -0.526 0.000 1.143 819 Y CA 1.851 59.716 58.100 -0.392 0.000 1.135 819 Y CB -0.504 37.758 38.460 -0.331 0.000 0.980 819 Y HN 0.102 nan 8.280 nan 0.000 0.499 820 K N -1.368 118.472 120.400 -0.934 0.000 2.062 820 K HA -0.162 4.232 4.320 0.124 0.000 0.205 820 K C 1.836 177.896 176.600 -0.899 0.000 1.051 820 K CA 1.657 57.261 56.287 -1.137 0.000 0.941 820 K CB -0.326 31.389 32.500 -1.307 0.000 0.719 820 K HN 0.456 nan 8.250 nan 0.000 0.440 821 H N -1.245 117.462 119.070 -0.605 0.000 2.562 821 H HA 0.044 4.673 4.556 0.123 0.000 0.267 821 H C 1.071 176.210 175.328 -0.315 0.000 0.959 821 H CA 1.527 57.236 56.048 -0.564 0.000 1.204 821 H CB 0.938 30.019 29.762 -1.136 0.000 1.430 821 H HN 0.409 nan 8.280 nan 0.000 0.545 822 T N -3.406 111.062 114.554 -0.144 0.000 3.192 822 T HA 0.085 4.509 4.350 0.124 0.000 0.295 822 T C 0.192 174.841 174.700 -0.084 0.000 0.947 822 T CA -0.296 61.805 62.100 0.002 0.000 0.916 822 T CB -0.385 68.619 68.868 0.227 0.000 1.169 822 T HN 0.257 nan 8.240 nan 0.000 0.540 823 N N 1.656 120.252 118.700 -0.174 0.000 2.721 823 N HA -0.207 4.607 4.740 0.124 0.000 0.249 823 N C -0.179 175.281 175.510 -0.084 0.000 1.072 823 N CA 0.307 53.266 53.050 -0.151 0.000 0.710 823 N CB -1.599 36.812 38.487 -0.127 0.000 0.993 823 N HN 0.470 nan 8.380 nan 0.000 0.547 824 S N -1.932 113.727 115.700 -0.069 0.000 3.641 824 S HA -0.274 4.270 4.470 0.124 0.000 0.346 824 S C 1.050 175.629 174.600 -0.035 0.000 1.074 824 S CA 1.215 59.382 58.200 -0.056 0.000 1.026 824 S CB -0.894 62.247 63.200 -0.099 0.000 0.908 824 S HN 0.607 nan 8.310 nan 0.000 0.479 825 Q N -1.272 118.424 119.800 -0.172 0.000 2.302 825 Q HA 0.245 4.659 4.340 0.124 0.000 0.202 825 Q C 0.110 175.659 176.000 -0.752 0.000 0.936 825 Q CA 0.841 56.349 55.803 -0.491 0.000 0.886 825 Q CB 0.332 28.597 28.738 -0.788 0.000 0.986 825 Q HN 0.638 nan 8.270 nan 0.000 0.487 826 F N -0.789 119.183 119.950 0.036 0.000 2.675 826 F HA 0.400 4.999 4.527 0.120 0.000 0.324 826 F C -0.624 175.175 175.800 -0.002 0.000 1.106 826 F CA -1.171 56.830 58.000 0.001 0.000 0.970 826 F CB 1.018 40.048 39.000 0.050 0.000 1.385 826 F HN -0.252 nan 8.300 nan 0.000 0.489 827 L N 1.896 123.227 121.223 0.180 0.000 2.268 827 L HA 0.222 4.636 4.340 0.124 0.000 0.289 827 L C -1.091 175.704 176.870 -0.125 0.000 1.064 827 L CA -0.530 54.246 54.840 -0.107 0.000 0.824 827 L CB 0.317 42.179 42.059 -0.327 0.000 1.202 827 L HN 0.544 nan 8.230 nan 0.000 0.433 828 Y N 3.766 123.928 120.300 -0.229 0.000 2.632 828 Y HA 0.137 4.760 4.550 0.123 0.000 0.336 828 Y C 0.750 176.507 175.900 -0.238 0.000 1.237 828 Y CA -0.116 57.892 58.100 -0.155 0.000 1.595 828 Y CB -0.042 38.367 38.460 -0.085 0.000 1.508 828 Y HN 0.485 nan 8.280 nan 0.000 0.480 829 F N 2.523 122.335 119.950 -0.230 0.000 2.146 829 F HA 0.046 4.643 4.527 0.116 0.000 0.298 829 F C 1.473 177.126 175.800 -0.244 0.000 1.096 829 F CA 1.247 59.104 58.000 -0.239 0.000 1.275 829 F CB -0.037 38.747 39.000 -0.361 0.000 1.008 829 F HN 0.444 nan 8.300 nan 0.000 0.480 830 A N -1.751 120.919 122.820 -0.249 0.000 2.602 830 A HA 0.494 4.888 4.320 0.124 0.000 0.290 830 A C -2.131 174.983 177.584 -0.783 0.000 1.114 830 A CA -1.055 50.745 52.037 -0.394 0.000 0.683 830 A CB 0.302 19.171 19.000 -0.219 0.000 1.281 830 A HN -0.163 nan 8.150 nan 0.000 0.416 831 P HA -0.107 nan 4.420 nan 0.000 0.218 831 P C 0.346 177.455 177.300 -0.317 0.000 1.148 831 P CA 1.796 64.544 63.100 -0.588 0.000 0.822 831 P CB 0.106 31.562 31.700 -0.406 0.000 0.784 832 D N -1.684 118.609 120.400 -0.179 0.000 2.342 832 D HA 0.098 4.812 4.640 0.124 0.000 0.221 832 D C 0.047 176.328 176.300 -0.032 0.000 1.101 832 D CA -0.065 53.944 54.000 0.015 0.000 0.837 832 D CB -0.187 40.737 40.800 0.207 0.000 0.938 832 D HN 0.080 nan 8.370 nan 0.000 0.508 833 L N 0.893 122.004 121.223 -0.187 0.000 2.549 833 L HA 0.277 4.692 4.340 0.124 0.000 0.260 833 L C -1.744 175.054 176.870 -0.121 0.000 1.109 833 L CA -0.639 54.088 54.840 -0.189 0.000 0.900 833 L CB 1.563 43.532 42.059 -0.150 0.000 1.119 833 L HN -0.195 nan 8.230 nan 0.000 0.471 834 V N 3.924 123.776 119.914 -0.105 0.000 2.384 834 V HA 0.474 4.668 4.120 0.124 0.000 0.287 834 V C -0.271 175.930 176.094 0.177 0.000 1.020 834 V CA -0.454 61.828 62.300 -0.030 0.000 0.850 834 V CB 1.379 33.099 31.823 -0.170 0.000 0.987 834 V HN 0.338 nan 8.190 nan 0.000 0.436 835 F N 5.508 125.473 119.950 0.026 0.000 2.411 835 F HA 0.439 5.033 4.527 0.112 0.000 0.355 835 F C 0.753 176.594 175.800 0.069 0.000 1.117 835 F CA -1.172 56.855 58.000 0.045 0.000 1.139 835 F CB 1.064 40.180 39.000 0.194 0.000 1.120 835 F HN 0.701 nan 8.300 nan 0.000 0.493 836 N N 1.947 120.718 118.700 0.117 0.000 2.566 836 N HA 0.139 4.953 4.740 0.124 0.000 0.299 836 N C 0.738 176.316 175.510 0.112 0.000 1.277 836 N CA -0.437 52.736 53.050 0.205 0.000 0.965 836 N CB 0.319 38.866 38.487 0.101 0.000 1.142 836 N HN 0.382 nan 8.380 nan 0.000 0.596 837 E N -0.112 120.158 120.200 0.117 0.000 2.118 837 E HA -0.242 4.182 4.350 0.124 0.000 0.195 837 E C 1.292 177.931 176.600 0.066 0.000 0.992 837 E CA 1.121 57.571 56.400 0.082 0.000 0.804 837 E CB -0.148 29.629 29.700 0.128 0.000 0.741 837 E HN 0.807 nan 8.360 nan 0.000 0.458 838 E N 0.813 121.057 120.200 0.073 0.000 2.058 838 E HA -0.198 4.226 4.350 0.124 0.000 0.194 838 E C 1.895 178.458 176.600 -0.062 0.000 0.997 838 E CA 1.060 57.495 56.400 0.058 0.000 0.801 838 E CB 0.189 29.892 29.700 0.004 0.000 0.746 838 E HN -0.033 nan 8.360 nan 0.000 0.450 839 K N 0.057 120.316 120.400 -0.235 0.000 2.097 839 K HA -0.115 4.279 4.320 0.124 0.000 0.206 839 K C 2.172 178.475 176.600 -0.496 0.000 1.049 839 K CA 1.272 57.206 56.287 -0.588 0.000 0.933 839 K CB -0.256 31.535 32.500 -1.182 0.000 0.717 839 K HN 0.340 nan 8.250 nan 0.000 0.442 840 M N -0.063 119.438 119.600 -0.165 0.000 2.117 840 M HA -0.165 4.389 4.480 0.124 0.000 0.262 840 M C 2.071 178.438 176.300 0.112 0.000 1.065 840 M CA 1.420 56.781 55.300 0.102 0.000 1.114 840 M CB -0.448 32.228 32.600 0.128 0.000 1.361 840 M HN 0.185 nan 8.290 nan 0.000 0.408 841 H N 0.313 119.464 119.070 0.134 0.000 2.321 841 H HA -0.123 4.502 4.556 0.114 0.000 0.300 841 H C 2.032 177.358 175.328 -0.004 0.000 1.087 841 H CA 1.532 57.583 56.048 0.005 0.000 1.319 841 H CB -0.540 29.138 29.762 -0.140 0.000 1.379 841 H HN 0.542 nan 8.280 nan 0.000 0.501 842 Q N 0.501 120.338 119.800 0.061 0.000 2.226 842 Q HA -0.099 4.315 4.340 0.124 0.000 0.204 842 Q C 2.393 178.405 176.000 0.021 0.000 0.975 842 Q CA 1.493 57.300 55.803 0.005 0.000 0.866 842 Q CB -0.033 28.662 28.738 -0.070 0.000 0.915 842 Q HN 0.424 nan 8.270 nan 0.000 0.440 843 S N -0.044 115.672 115.700 0.027 0.000 2.474 843 S HA 0.069 4.613 4.470 0.124 0.000 0.235 843 S C 1.397 176.083 174.600 0.143 0.000 0.997 843 S CA 0.457 58.719 58.200 0.103 0.000 0.949 843 S CB -0.072 63.260 63.200 0.220 0.000 0.766 843 S HN 0.423 nan 8.310 nan 0.000 0.517 844 A N 0.852 123.756 122.820 0.140 0.000 2.847 844 A HA -0.201 4.193 4.320 0.124 0.000 0.263 844 A C 0.718 178.376 177.584 0.124 0.000 1.391 844 A CA 1.424 53.567 52.037 0.175 0.000 0.866 844 A CB -2.706 16.433 19.000 0.232 0.000 1.057 844 A HN 1.381 nan 8.150 nan 0.000 0.673 845 M N -3.573 116.021 119.600 -0.009 0.000 3.200 845 M HA 0.552 5.107 4.480 0.124 0.000 0.335 845 M C 0.381 176.622 176.300 -0.099 0.000 1.446 845 M CA -0.320 54.813 55.300 -0.278 0.000 0.691 845 M CB -0.021 32.135 32.600 -0.740 0.000 1.409 845 M HN 0.354 nan 8.290 nan 0.000 0.488 846 Y N 1.660 121.909 120.300 -0.086 0.000 2.097 846 Y HA -0.162 4.444 4.550 0.093 0.000 0.282 846 Y C 2.118 177.968 175.900 -0.084 0.000 1.152 846 Y CA 2.166 60.213 58.100 -0.088 0.000 1.136 846 Y CB 0.343 38.766 38.460 -0.061 0.000 0.975 846 Y HN 0.482 nan 8.280 nan 0.000 0.498 847 E N 0.453 120.591 120.200 -0.103 0.000 2.153 847 E HA -0.182 4.242 4.350 0.124 0.000 0.194 847 E C 2.286 178.764 176.600 -0.204 0.000 0.988 847 E CA 1.232 57.528 56.400 -0.173 0.000 0.811 847 E CB -0.397 29.289 29.700 -0.023 0.000 0.746 847 E HN 0.581 nan 8.360 nan 0.000 0.466 848 L N -0.045 121.060 121.223 -0.197 0.000 2.056 848 L HA -0.190 4.224 4.340 0.124 0.000 0.207 848 L C 2.675 179.442 176.870 -0.171 0.000 1.078 848 L CA 0.906 55.634 54.840 -0.187 0.000 0.749 848 L CB -0.489 41.420 42.059 -0.249 0.000 0.901 848 L HN 0.175 nan 8.230 nan 0.000 0.433 849 C N -0.555 118.637 119.300 -0.179 0.000 2.413 849 C HA -0.164 4.371 4.460 0.124 0.000 0.276 849 C C 2.893 177.765 174.990 -0.197 0.000 1.248 849 C CA 0.473 59.410 59.018 -0.134 0.000 1.742 849 C CB -0.783 26.915 27.740 -0.071 0.000 2.017 849 C HN 0.539 nan 8.230 nan 0.000 0.481 850 Q N 0.383 119.981 119.800 -0.337 0.000 2.124 850 Q HA -0.085 4.329 4.340 0.124 0.000 0.202 850 Q C 2.504 178.422 176.000 -0.137 0.000 0.977 850 Q CA 2.046 57.689 55.803 -0.266 0.000 0.850 850 Q CB -0.937 27.581 28.738 -0.367 0.000 0.901 850 Q HN 0.771 nan 8.270 nan 0.000 0.429 851 G N 0.455 109.168 108.800 -0.145 0.000 2.418 851 G HA2 -0.221 3.813 3.960 0.124 0.000 0.217 851 G HA3 -0.221 3.813 3.960 0.124 0.000 0.217 851 G C 1.526 176.351 174.900 -0.126 0.000 1.158 851 G CA 0.698 45.728 45.100 -0.116 0.000 0.771 851 G HN 0.230 nan 8.290 nan 0.000 0.545 852 M N -0.510 119.013 119.600 -0.128 0.000 2.132 852 M HA -0.028 4.526 4.480 0.124 0.000 0.263 852 M C 2.329 178.520 176.300 -0.183 0.000 1.065 852 M CA 1.154 56.361 55.300 -0.156 0.000 1.122 852 M CB -0.506 32.001 32.600 -0.155 0.000 1.365 852 M HN 0.355 nan 8.290 nan 0.000 0.411 853 H N 0.355 119.284 119.070 -0.234 0.000 2.421 853 H HA -0.139 4.490 4.556 0.121 0.000 0.298 853 H C 1.843 177.031 175.328 -0.234 0.000 1.087 853 H CA 1.271 57.179 56.048 -0.233 0.000 1.330 853 H CB 0.293 29.939 29.762 -0.193 0.000 1.388 853 H HN 0.379 nan 8.280 nan 0.000 0.526 854 Q N 0.293 119.924 119.800 -0.282 0.000 2.124 854 Q HA -0.109 4.305 4.340 0.124 0.000 0.202 854 Q C 2.540 178.341 176.000 -0.332 0.000 0.977 854 Q CA 0.569 56.191 55.803 -0.301 0.000 0.850 854 Q CB 0.037 28.672 28.738 -0.172 0.000 0.901 854 Q HN 0.546 nan 8.270 nan 0.000 0.429 855 I N 0.684 121.049 120.570 -0.343 0.000 2.226 855 I HA -0.195 4.049 4.170 0.124 0.000 0.245 855 I C 2.157 177.790 176.117 -0.807 0.000 1.100 855 I CA 1.086 62.114 61.300 -0.454 0.000 1.374 855 I CB -1.360 36.399 38.000 -0.401 0.000 1.057 855 I HN 0.052 nan 8.210 nan 0.000 0.413 856 S N 1.208 116.442 115.700 -0.776 0.000 2.383 856 S HA -0.114 4.430 4.470 0.124 0.000 0.229 856 S C 2.130 176.404 174.600 -0.543 0.000 1.030 856 S CA 1.130 58.864 58.200 -0.775 0.000 1.002 856 S CB -0.414 62.510 63.200 -0.459 0.000 0.829 856 S HN 0.388 nan 8.310 nan 0.000 0.467 857 L N 1.165 122.080 121.223 -0.513 0.000 2.093 857 L HA -0.129 4.285 4.340 0.124 0.000 0.208 857 L C 2.713 179.440 176.870 -0.238 0.000 1.085 857 L CA 1.080 55.703 54.840 -0.363 0.000 0.755 857 L CB -0.541 41.285 42.059 -0.388 0.000 0.904 857 L HN 0.353 nan 8.230 nan 0.000 0.435 858 Q N -0.473 119.185 119.800 -0.237 0.000 2.170 858 Q HA -0.172 4.242 4.340 0.124 0.000 0.203 858 Q C 2.237 178.232 176.000 -0.008 0.000 0.976 858 Q CA 1.493 57.236 55.803 -0.101 0.000 0.858 858 Q CB -0.143 28.558 28.738 -0.061 0.000 0.907 858 Q HN 0.524 nan 8.270 nan 0.000 0.433 859 F N -0.345 119.366 119.950 -0.399 0.000 2.171 859 F HA -0.229 4.375 4.527 0.128 0.000 0.300 859 F C 2.247 177.622 175.800 -0.709 0.000 1.090 859 F CA 0.286 57.869 58.000 -0.695 0.000 1.293 859 F CB 0.024 38.307 39.000 -1.196 0.000 1.013 859 F HN -0.052 nan 8.300 nan 0.000 0.486 860 V N 0.191 119.971 119.914 -0.223 0.000 2.323 860 V HA -0.260 3.934 4.120 0.124 0.000 0.244 860 V C 2.370 178.464 176.094 -0.000 0.000 1.041 860 V CA 1.661 63.971 62.300 0.017 0.000 1.025 860 V CB -0.634 31.220 31.823 0.051 0.000 0.656 860 V HN 0.257 nan 8.190 nan 0.000 0.451 861 R N -0.106 120.371 120.500 -0.038 0.000 2.091 861 R HA -0.128 4.286 4.340 0.124 0.000 0.238 861 R C 2.102 178.396 176.300 -0.010 0.000 1.136 861 R CA 1.633 57.720 56.100 -0.023 0.000 0.959 861 R CB -0.218 30.062 30.300 -0.034 0.000 0.856 861 R HN 0.449 nan 8.270 nan 0.000 0.437 862 L N 0.807 122.016 121.223 -0.023 0.000 2.492 862 L HA 0.023 4.438 4.340 0.124 0.000 0.223 862 L C 0.251 177.116 176.870 -0.007 0.000 1.132 862 L CA 0.118 54.948 54.840 -0.016 0.000 0.850 862 L CB 0.011 42.051 42.059 -0.030 0.000 0.966 862 L HN 0.250 nan 8.230 nan 0.000 0.454 863 Q N 0.978 120.784 119.800 0.008 0.000 2.443 863 Q HA -0.210 4.204 4.340 0.124 0.000 0.337 863 Q C -0.240 175.807 176.000 0.079 0.000 1.401 863 Q CA 0.553 56.410 55.803 0.089 0.000 0.943 863 Q CB -1.612 27.174 28.738 0.080 0.000 1.177 863 Q HN 0.279 nan 8.270 nan 0.000 0.394 864 L N 0.920 122.118 121.223 -0.041 0.000 2.490 864 L HA 0.129 4.544 4.340 0.124 0.000 0.274 864 L C 1.016 178.021 176.870 0.225 0.000 1.201 864 L CA 0.956 55.766 54.840 -0.050 0.000 0.869 864 L CB 0.840 42.645 42.059 -0.425 0.000 1.123 864 L HN 0.385 nan 8.230 nan 0.000 0.484 865 T N 1.300 115.958 114.554 0.172 0.000 2.918 865 T HA 0.189 4.613 4.350 0.124 0.000 0.283 865 T C 0.968 175.829 174.700 0.268 0.000 1.001 865 T CA -0.195 62.064 62.100 0.265 0.000 1.041 865 T CB 0.472 69.431 68.868 0.152 0.000 1.028 865 T HN 0.553 nan 8.240 nan 0.000 0.511 866 F N 1.022 121.091 119.950 0.198 0.000 2.126 866 F HA -0.045 4.556 4.527 0.123 0.000 0.299 866 F C 2.409 178.162 175.800 -0.079 0.000 1.096 866 F CA 1.699 59.664 58.000 -0.058 0.000 1.255 866 F CB -0.163 38.900 39.000 0.104 0.000 0.997 866 F HN 0.805 nan 8.300 nan 0.000 0.479 867 E N 0.108 120.313 120.200 0.009 0.000 2.051 867 E HA -0.253 4.171 4.350 0.124 0.000 0.192 867 E C 2.061 178.562 176.600 -0.164 0.000 0.991 867 E CA 1.788 58.132 56.400 -0.093 0.000 0.799 867 E CB -0.262 29.450 29.700 0.020 0.000 0.748 867 E HN 0.582 nan 8.360 nan 0.000 0.449 868 E N 0.060 120.201 120.200 -0.099 0.000 2.085 868 E HA -0.235 4.189 4.350 0.124 0.000 0.194 868 E C 1.944 178.444 176.600 -0.166 0.000 0.994 868 E CA 1.297 57.634 56.400 -0.105 0.000 0.801 868 E CB -0.265 29.396 29.700 -0.066 0.000 0.743 868 E HN 0.326 nan 8.360 nan 0.000 0.453 869 Y N 1.963 122.014 120.300 -0.415 0.000 2.128 869 Y HA -0.268 4.355 4.550 0.122 0.000 0.284 869 Y C 2.588 178.225 175.900 -0.439 0.000 1.154 869 Y CA 2.191 59.980 58.100 -0.518 0.000 1.149 869 Y CB -0.778 36.997 38.460 -1.143 0.000 0.976 869 Y HN 0.079 nan 8.280 nan 0.000 0.505 870 T N -1.280 112.767 114.554 -0.845 0.000 2.788 870 T HA -0.207 4.217 4.350 0.124 0.000 0.268 870 T C 1.923 176.381 174.700 -0.404 0.000 1.044 870 T CA 1.894 63.528 62.100 -0.776 0.000 1.139 870 T CB -0.939 67.532 68.868 -0.661 0.000 0.867 870 T HN 0.468 nan 8.240 nan 0.000 0.454 871 I N 0.726 121.140 120.570 -0.260 0.000 2.286 871 I HA -0.061 4.184 4.170 0.124 0.000 0.245 871 I C 2.816 178.837 176.117 -0.159 0.000 1.104 871 I CA 1.280 62.517 61.300 -0.105 0.000 1.397 871 I CB -0.401 37.589 38.000 -0.016 0.000 1.072 871 I HN 0.190 nan 8.210 nan 0.000 0.417 872 M N 0.249 119.728 119.600 -0.202 0.000 2.159 872 M HA -0.223 4.331 4.480 0.124 0.000 0.263 872 M C 2.332 178.398 176.300 -0.390 0.000 1.063 872 M CA 1.666 56.817 55.300 -0.248 0.000 1.110 872 M CB -0.348 32.160 32.600 -0.154 0.000 1.374 872 M HN 0.061 nan 8.290 nan 0.000 0.411 873 K N 0.342 120.508 120.400 -0.390 0.000 2.097 873 K HA -0.128 4.266 4.320 0.124 0.000 0.206 873 K C 1.630 178.094 176.600 -0.228 0.000 1.049 873 K CA 1.238 57.297 56.287 -0.379 0.000 0.933 873 K CB -0.002 32.205 32.500 -0.488 0.000 0.717 873 K HN 0.127 nan 8.250 nan 0.000 0.442 874 V N 1.434 121.232 119.914 -0.194 0.000 2.358 874 V HA -0.238 3.957 4.120 0.124 0.000 0.246 874 V C 2.194 178.137 176.094 -0.252 0.000 1.047 874 V CA 1.552 63.700 62.300 -0.252 0.000 1.035 874 V CB -0.385 31.044 31.823 -0.656 0.000 0.658 874 V HN 0.324 nan 8.190 nan 0.000 0.452 875 L N -0.688 120.409 121.223 -0.210 0.000 2.079 875 L HA -0.198 4.216 4.340 0.124 0.000 0.210 875 L C 2.397 179.197 176.870 -0.117 0.000 1.081 875 L CA 1.462 56.236 54.840 -0.110 0.000 0.752 875 L CB -0.563 41.480 42.059 -0.026 0.000 0.896 875 L HN 0.315 nan 8.230 nan 0.000 0.433 876 L N -0.666 120.425 121.223 -0.220 0.000 2.093 876 L HA -0.220 4.194 4.340 0.124 0.000 0.208 876 L C 2.542 179.362 176.870 -0.083 0.000 1.085 876 L CA 0.651 55.362 54.840 -0.216 0.000 0.755 876 L CB -0.452 41.387 42.059 -0.366 0.000 0.904 876 L HN 0.268 nan 8.230 nan 0.000 0.435 877 L N -0.012 121.179 121.223 -0.053 0.000 2.131 877 L HA -0.148 4.267 4.340 0.124 0.000 0.210 877 L C 1.585 178.520 176.870 0.107 0.000 1.092 877 L CA 1.775 56.636 54.840 0.034 0.000 0.759 877 L CB -0.224 41.838 42.059 0.005 0.000 0.903 877 L HN 0.167 nan 8.230 nan 0.000 0.435 878 L N -0.435 120.840 121.223 0.087 0.000 2.984 878 L HA 0.227 4.641 4.340 0.124 0.000 0.246 878 L C 1.373 178.394 176.870 0.252 0.000 1.268 878 L CA 0.489 55.475 54.840 0.244 0.000 1.054 878 L CB -0.417 41.670 42.059 0.046 0.000 1.393 878 L HN 0.356 nan 8.230 nan 0.000 0.532 879 S N -2.993 112.796 115.700 0.147 0.000 2.523 879 S HA 0.167 4.711 4.470 0.124 0.000 0.217 879 S C 0.639 175.332 174.600 0.154 0.000 0.996 879 S CA -0.267 58.006 58.200 0.122 0.000 0.921 879 S CB 0.415 63.620 63.200 0.008 0.000 0.829 879 S HN 0.189 nan 8.310 nan 0.000 0.495 880 T N 3.242 117.861 114.554 0.109 0.000 2.928 880 T HA 0.686 5.110 4.350 0.124 0.000 0.296 880 T C -0.572 174.021 174.700 -0.179 0.000 1.000 880 T CA -0.691 61.423 62.100 0.023 0.000 0.989 880 T CB 1.566 70.529 68.868 0.157 0.000 1.005 880 T HN 0.487 nan 8.240 nan 0.000 0.442 881 I N 0.126 120.498 120.570 -0.330 0.000 3.042 881 I HA 0.797 5.041 4.170 0.124 0.000 0.310 881 I C -3.053 172.705 176.117 -0.599 0.000 1.117 881 I CA -3.553 57.411 61.300 -0.560 0.000 1.003 881 I CB 2.355 40.013 38.000 -0.570 0.000 1.228 881 I HN 0.252 nan 8.210 nan 0.000 0.443 882 P HA 0.204 nan 4.420 nan 0.000 0.271 882 P C 0.487 177.669 177.300 -0.196 0.000 1.216 882 P CA -0.090 62.784 63.100 -0.378 0.000 0.776 882 P CB 0.882 32.433 31.700 -0.248 0.000 0.881 883 K N 3.422 123.769 120.400 -0.088 0.000 2.113 883 K HA -0.210 4.184 4.320 0.124 0.000 0.208 883 K C 1.297 177.863 176.600 -0.057 0.000 1.047 883 K CA 2.393 58.647 56.287 -0.055 0.000 0.928 883 K CB -1.802 30.692 32.500 -0.010 0.000 0.716 883 K HN 0.759 nan 8.250 nan 0.000 0.446 884 D N -1.218 119.151 120.400 -0.051 0.000 2.178 884 D HA 0.124 4.838 4.640 0.124 0.000 0.202 884 D C 1.121 177.378 176.300 -0.071 0.000 0.974 884 D CA 1.130 55.101 54.000 -0.047 0.000 0.841 884 D CB -0.313 40.467 40.800 -0.033 0.000 0.953 884 D HN 0.843 nan 8.370 nan 0.000 0.478 885 G N -0.164 108.568 108.800 -0.113 0.000 2.479 885 G HA2 0.014 4.048 3.960 0.124 0.000 0.686 885 G HA3 0.014 4.048 3.960 0.124 0.000 0.686 885 G C -1.043 173.763 174.900 -0.157 0.000 1.295 885 G CA -0.463 44.549 45.100 -0.146 0.000 0.922 885 G HN 0.201 nan 8.290 nan 0.000 0.582 886 L N 0.194 121.306 121.223 -0.185 0.000 2.431 886 L HA 0.504 4.918 4.340 0.124 0.000 0.260 886 L C 2.145 178.962 176.870 -0.089 0.000 1.098 886 L CA -0.380 54.363 54.840 -0.161 0.000 0.800 886 L CB 1.039 42.966 42.059 -0.220 0.000 1.210 886 L HN 0.886 nan 8.230 nan 0.000 0.465 887 K N 0.080 120.440 120.400 -0.065 0.000 2.063 887 K HA -0.127 4.267 4.320 0.124 0.000 0.208 887 K C 0.695 177.278 176.600 -0.029 0.000 1.048 887 K CA 1.278 57.541 56.287 -0.041 0.000 0.928 887 K CB 0.084 32.562 32.500 -0.035 0.000 0.713 887 K HN 0.434 nan 8.250 nan 0.000 0.442 888 S N 0.349 116.036 115.700 -0.022 0.000 2.406 888 S HA 0.135 4.679 4.470 0.124 0.000 0.224 888 S C 0.155 174.778 174.600 0.039 0.000 1.426 888 S CA -0.732 57.471 58.200 0.005 0.000 1.179 888 S CB 1.285 64.490 63.200 0.009 0.000 1.042 888 S HN 0.280 nan 8.310 nan 0.000 0.479 889 Q N 3.898 123.713 119.800 0.026 0.000 2.096 889 Q HA 0.008 4.422 4.340 0.124 0.000 0.204 889 Q C 2.093 178.175 176.000 0.136 0.000 0.982 889 Q CA 2.389 58.234 55.803 0.070 0.000 0.850 889 Q CB -0.453 28.301 28.738 0.027 0.000 0.901 889 Q HN 0.883 nan 8.270 nan 0.000 0.422 890 A N -0.061 122.805 122.820 0.077 0.000 1.908 890 A HA -0.106 4.288 4.320 0.124 0.000 0.218 890 A C 2.236 179.861 177.584 0.068 0.000 1.181 890 A CA 1.958 54.033 52.037 0.063 0.000 0.627 890 A CB -1.065 17.954 19.000 0.032 0.000 0.818 890 A HN 0.478 nan 8.150 nan 0.000 0.445 891 A N -1.350 121.514 122.820 0.073 0.000 1.930 891 A HA 0.036 4.430 4.320 0.124 0.000 0.217 891 A C 2.045 179.685 177.584 0.094 0.000 1.175 891 A CA 1.401 53.474 52.037 0.059 0.000 0.627 891 A CB -0.665 18.360 19.000 0.041 0.000 0.815 891 A HN 0.712 nan 8.150 nan 0.000 0.443 892 F N 0.915 120.863 119.950 -0.004 0.000 2.075 892 F HA -0.166 4.434 4.527 0.123 0.000 0.297 892 F C 2.270 178.085 175.800 0.025 0.000 1.113 892 F CA 2.119 60.126 58.000 0.012 0.000 1.218 892 F CB -0.050 38.947 39.000 -0.005 0.000 0.984 892 F HN 0.184 nan 8.300 nan 0.000 0.472 893 E N 0.585 120.792 120.200 0.011 0.000 2.118 893 E HA -0.288 4.136 4.350 0.124 0.000 0.195 893 E C 2.120 178.644 176.600 -0.126 0.000 0.992 893 E CA 1.532 57.867 56.400 -0.108 0.000 0.804 893 E CB -0.573 29.154 29.700 0.046 0.000 0.741 893 E HN 0.704 nan 8.360 nan 0.000 0.458 894 E N 0.496 120.660 120.200 -0.060 0.000 2.077 894 E HA -0.187 4.237 4.350 0.124 0.000 0.193 894 E C 2.184 178.750 176.600 -0.057 0.000 0.989 894 E CA 1.082 57.455 56.400 -0.045 0.000 0.800 894 E CB -0.113 29.576 29.700 -0.018 0.000 0.746 894 E HN 0.175 nan 8.360 nan 0.000 0.452 895 M N 0.344 119.905 119.600 -0.064 0.000 2.132 895 M HA -0.167 4.388 4.480 0.124 0.000 0.263 895 M C 2.536 178.846 176.300 0.016 0.000 1.065 895 M CA 1.514 56.821 55.300 0.013 0.000 1.122 895 M CB -0.062 32.573 32.600 0.058 0.000 1.365 895 M HN -0.007 nan 8.290 nan 0.000 0.411 896 R N -0.191 120.175 120.500 -0.222 0.000 2.070 896 R HA -0.167 4.247 4.340 0.124 0.000 0.233 896 R C 2.155 178.430 176.300 -0.042 0.000 1.137 896 R CA 2.540 58.509 56.100 -0.217 0.000 0.945 896 R CB -0.640 29.340 30.300 -0.532 0.000 0.845 896 R HN 0.626 nan 8.270 nan 0.000 0.430 897 T N -1.675 112.841 114.554 -0.063 0.000 2.759 897 T HA -0.146 4.278 4.350 0.124 0.000 0.269 897 T C 1.511 176.212 174.700 0.001 0.000 1.042 897 T CA 1.866 63.963 62.100 -0.006 0.000 1.140 897 T CB -0.648 68.209 68.868 -0.017 0.000 0.864 897 T HN 0.449 nan 8.240 nan 0.000 0.455 898 N N 0.084 118.764 118.700 -0.034 0.000 2.142 898 N HA -0.036 4.778 4.740 0.124 0.000 0.186 898 N C 1.664 177.068 175.510 -0.177 0.000 1.023 898 N CA 1.235 54.213 53.050 -0.120 0.000 0.852 898 N CB -0.267 38.106 38.487 -0.190 0.000 0.998 898 N HN 0.397 nan 8.380 nan 0.000 0.424 899 Y N 1.123 121.402 120.300 -0.035 0.000 2.314 899 Y HA 0.038 4.663 4.550 0.125 0.000 0.293 899 Y C 2.014 177.926 175.900 0.020 0.000 1.129 899 Y CA 0.568 58.654 58.100 -0.024 0.000 1.201 899 Y CB -0.089 38.344 38.460 -0.045 0.000 0.999 899 Y HN 0.041 nan 8.280 nan 0.000 0.541 900 I N 0.376 121.065 120.570 0.198 0.000 2.226 900 I HA -0.348 3.896 4.170 0.124 0.000 0.245 900 I C 2.650 178.863 176.117 0.160 0.000 1.100 900 I CA 1.774 63.218 61.300 0.240 0.000 1.374 900 I CB -0.682 37.508 38.000 0.317 0.000 1.057 900 I HN 0.203 nan 8.210 nan 0.000 0.413 901 K N 0.436 120.873 120.400 0.063 0.000 2.063 901 K HA -0.202 4.192 4.320 0.124 0.000 0.208 901 K C 1.907 178.488 176.600 -0.032 0.000 1.048 901 K CA 1.622 57.904 56.287 -0.009 0.000 0.928 901 K CB -0.832 31.643 32.500 -0.042 0.000 0.713 901 K HN 0.335 nan 8.250 nan 0.000 0.442 902 E N 0.044 120.220 120.200 -0.041 0.000 2.077 902 E HA -0.129 4.295 4.350 0.124 0.000 0.193 902 E C 2.094 178.693 176.600 -0.002 0.000 0.989 902 E CA 1.291 57.661 56.400 -0.049 0.000 0.800 902 E CB -0.321 29.329 29.700 -0.084 0.000 0.746 902 E HN 0.425 nan 8.360 nan 0.000 0.452 903 L N 1.117 122.374 121.223 0.057 0.000 2.056 903 L HA -0.180 4.234 4.340 0.124 0.000 0.207 903 L C 2.685 179.608 176.870 0.089 0.000 1.078 903 L CA 2.612 57.500 54.840 0.080 0.000 0.749 903 L CB -0.765 41.368 42.059 0.123 0.000 0.901 903 L HN 0.026 nan 8.230 nan 0.000 0.433 904 R N 0.161 120.697 120.500 0.059 0.000 2.091 904 R HA -0.183 4.231 4.340 0.124 0.000 0.238 904 R C 2.293 178.476 176.300 -0.194 0.000 1.136 904 R CA 2.077 58.065 56.100 -0.187 0.000 0.959 904 R CB -1.403 28.667 30.300 -0.384 0.000 0.856 904 R HN 0.553 nan 8.270 nan 0.000 0.437 905 K N -0.329 119.997 120.400 -0.122 0.000 2.097 905 K HA 0.009 4.403 4.320 0.124 0.000 0.206 905 K C 2.325 178.876 176.600 -0.081 0.000 1.049 905 K CA 1.448 57.672 56.287 -0.106 0.000 0.933 905 K CB -0.085 32.367 32.500 -0.080 0.000 0.717 905 K HN 0.230 nan 8.250 nan 0.000 0.442 906 M N 0.653 120.222 119.600 -0.052 0.000 2.213 906 M HA -0.102 4.452 4.480 0.124 0.000 0.263 906 M C 2.147 178.424 176.300 -0.038 0.000 1.062 906 M CA 1.288 56.568 55.300 -0.034 0.000 1.105 906 M CB -0.525 32.065 32.600 -0.018 0.000 1.385 906 M HN 0.063 nan 8.290 nan 0.000 0.417 907 V N -2.116 117.766 119.914 -0.054 0.000 3.649 907 V HA 0.083 4.278 4.120 0.124 0.000 0.275 907 V C 1.146 177.176 176.094 -0.105 0.000 1.281 907 V CA 0.356 62.621 62.300 -0.057 0.000 1.143 907 V CB -1.639 30.173 31.823 -0.019 0.000 0.892 907 V HN 0.423 nan 8.190 nan 0.000 0.441 913 N N 1.137 119.835 118.700 -0.003 0.000 2.653 913 N HA 0.088 4.902 4.740 0.124 0.000 0.261 913 N C 0.730 176.254 175.510 0.023 0.000 1.216 913 N CA -0.231 52.828 53.050 0.015 0.000 0.784 913 N CB 0.975 39.471 38.487 0.014 0.000 1.327 913 N HN 0.520 nan 8.380 nan 0.000 0.539 914 S N 1.200 116.936 115.700 0.059 0.000 2.370 914 S HA -0.108 4.436 4.470 0.124 0.000 0.226 914 S C 2.005 176.733 174.600 0.213 0.000 1.033 914 S CA 1.448 59.726 58.200 0.131 0.000 1.011 914 S CB -0.713 62.620 63.200 0.221 0.000 0.852 914 S HN 0.498 nan 8.310 nan 0.000 0.457 915 G N 1.319 110.216 108.800 0.162 0.000 2.491 915 G HA2 -0.208 3.827 3.960 0.124 0.000 0.218 915 G HA3 -0.208 3.827 3.960 0.124 0.000 0.218 915 G C 1.837 176.819 174.900 0.136 0.000 1.180 915 G CA 1.919 47.110 45.100 0.151 0.000 0.774 915 G HN 0.834 nan 8.290 nan 0.000 0.562 916 Q N 0.229 120.077 119.800 0.080 0.000 2.079 916 Q HA -0.002 4.412 4.340 0.124 0.000 0.200 916 Q C 2.789 178.818 176.000 0.048 0.000 0.974 916 Q CA 1.990 57.829 55.803 0.059 0.000 0.840 916 Q CB -0.919 27.838 28.738 0.032 0.000 0.898 916 Q HN 0.505 nan 8.270 nan 0.000 0.430 917 S N -0.304 115.389 115.700 -0.013 0.000 2.359 917 S HA -0.157 4.387 4.470 0.124 0.000 0.224 917 S C 1.721 176.252 174.600 -0.114 0.000 1.035 917 S CA 1.291 59.413 58.200 -0.131 0.000 1.018 917 S CB -0.505 62.512 63.200 -0.305 0.000 0.876 917 S HN 0.829 nan 8.310 nan 0.000 0.448 918 W N 1.878 123.222 121.300 0.074 0.000 2.388 918 W HA -0.038 4.695 4.660 0.123 0.000 0.294 918 W C 2.702 179.333 176.519 0.187 0.000 1.212 918 W CA 0.385 57.806 57.345 0.126 0.000 1.271 918 W CB -0.327 29.172 29.460 0.064 0.000 1.126 918 W HN 0.343 nan 8.180 nan 0.000 0.535 919 Q N 0.008 119.998 119.800 0.316 0.000 2.084 919 Q HA -0.215 4.199 4.340 0.124 0.000 0.202 919 Q C 2.251 178.406 176.000 0.259 0.000 0.978 919 Q CA 1.527 57.468 55.803 0.230 0.000 0.844 919 Q CB -0.340 28.475 28.738 0.128 0.000 0.898 919 Q HN 0.273 nan 8.270 nan 0.000 0.426 920 R N -0.152 120.461 120.500 0.189 0.000 2.075 920 R HA -0.147 4.267 4.340 0.124 0.000 0.232 920 R C 2.070 178.466 176.300 0.161 0.000 1.126 920 R CA 1.133 57.316 56.100 0.139 0.000 0.963 920 R CB -0.279 30.065 30.300 0.073 0.000 0.858 920 R HN 0.211 nan 8.270 nan 0.000 0.435 921 F N 0.494 120.479 119.950 0.058 0.000 2.120 921 F HA -0.313 4.290 4.527 0.126 0.000 0.300 921 F C 1.993 177.876 175.800 0.139 0.000 1.095 921 F CA 2.006 60.033 58.000 0.045 0.000 1.249 921 F CB -0.575 38.432 39.000 0.011 0.000 0.995 921 F HN 0.167 nan 8.300 nan 0.000 0.480 922 Y N 0.716 121.141 120.300 0.208 0.000 2.293 922 Y HA -0.200 4.424 4.550 0.125 0.000 0.291 922 Y C 2.352 178.254 175.900 0.004 0.000 1.137 922 Y CA 1.813 60.005 58.100 0.155 0.000 1.202 922 Y CB -0.539 38.086 38.460 0.274 0.000 0.990 922 Y HN 0.202 nan 8.280 nan 0.000 0.537 923 Q N 0.306 120.168 119.800 0.104 0.000 2.119 923 Q HA -0.140 4.274 4.340 0.124 0.000 0.201 923 Q C 2.250 178.147 176.000 -0.171 0.000 0.972 923 Q CA 1.842 57.617 55.803 -0.046 0.000 0.847 923 Q CB -0.111 28.668 28.738 0.068 0.000 0.903 923 Q HN 0.543 nan 8.270 nan 0.000 0.433 924 L N 0.242 121.350 121.223 -0.192 0.000 2.056 924 L HA -0.132 4.282 4.340 0.124 0.000 0.207 924 L C 2.663 179.300 176.870 -0.387 0.000 1.078 924 L CA 1.562 56.250 54.840 -0.254 0.000 0.749 924 L CB -0.901 41.001 42.059 -0.263 0.000 0.901 924 L HN 0.386 nan 8.230 nan 0.000 0.433 925 T N -2.908 111.302 114.554 -0.573 0.000 2.904 925 T HA -0.090 4.335 4.350 0.124 0.000 0.267 925 T C 2.189 176.738 174.700 -0.252 0.000 1.059 925 T CA 1.254 62.969 62.100 -0.642 0.000 1.137 925 T CB -0.329 67.976 68.868 -0.938 0.000 0.879 925 T HN 0.309 nan 8.240 nan 0.000 0.467 926 K N 1.288 121.467 120.400 -0.368 0.000 2.057 926 K HA 0.156 4.550 4.320 0.124 0.000 0.207 926 K C 2.249 178.727 176.600 -0.203 0.000 1.049 926 K CA 1.560 57.582 56.287 -0.441 0.000 0.931 926 K CB -1.371 30.735 32.500 -0.657 0.000 0.714 926 K HN 0.403 nan 8.250 nan 0.000 0.440 927 L N 0.445 121.569 121.223 -0.166 0.000 2.017 927 L HA 0.027 4.441 4.340 0.124 0.000 0.208 927 L C 2.478 179.322 176.870 -0.044 0.000 1.073 927 L CA 1.487 56.296 54.840 -0.051 0.000 0.745 927 L CB -0.325 41.750 42.059 0.027 0.000 0.894 927 L HN 0.425 nan 8.230 nan 0.000 0.432 928 L N -0.516 120.639 121.223 -0.113 0.000 1.990 928 L HA -0.281 4.134 4.340 0.124 0.000 0.213 928 L C 2.301 179.090 176.870 -0.135 0.000 1.072 928 L CA 1.689 56.431 54.840 -0.163 0.000 0.755 928 L CB -0.882 41.079 42.059 -0.163 0.000 0.889 928 L HN 0.292 nan 8.230 nan 0.000 0.432 929 D N -0.529 119.881 120.400 0.016 0.000 2.149 929 D HA -0.171 4.543 4.640 0.124 0.000 0.198 929 D C 2.369 178.721 176.300 0.087 0.000 0.990 929 D CA 1.626 55.704 54.000 0.131 0.000 0.839 929 D CB -0.156 40.856 40.800 0.353 0.000 0.948 929 D HN 0.361 nan 8.370 nan 0.000 0.460 930 S N -0.437 115.277 115.700 0.023 0.000 2.447 930 S HA -0.113 4.431 4.470 0.124 0.000 0.233 930 S C 1.859 176.456 174.600 -0.006 0.000 1.006 930 S CA 0.531 58.746 58.200 0.026 0.000 0.957 930 S CB -0.182 63.014 63.200 -0.007 0.000 0.773 930 S HN 0.055 nan 8.310 nan 0.000 0.507 931 M N 1.437 120.984 119.600 -0.088 0.000 2.296 931 M HA -0.014 4.541 4.480 0.124 0.000 0.265 931 M C 1.971 178.194 176.300 -0.129 0.000 1.064 931 M CA 1.267 56.488 55.300 -0.131 0.000 1.109 931 M CB -1.584 30.880 32.600 -0.226 0.000 1.396 931 M HN 0.442 nan 8.290 nan 0.000 0.430 932 H N 0.432 119.471 119.070 -0.052 0.000 2.319 932 H HA -0.125 4.504 4.556 0.121 0.000 0.299 932 H C 1.607 176.943 175.328 0.014 0.000 1.092 932 H CA 1.523 57.543 56.048 -0.047 0.000 1.302 932 H CB -0.325 29.374 29.762 -0.105 0.000 1.373 932 H HN 0.325 nan 8.280 nan 0.000 0.497 933 D N 0.344 120.846 120.400 0.171 0.000 2.144 933 D HA -0.101 4.613 4.640 0.124 0.000 0.200 933 D C 2.399 178.726 176.300 0.045 0.000 0.978 933 D CA 0.283 54.348 54.000 0.109 0.000 0.833 933 D CB -0.395 40.462 40.800 0.094 0.000 0.961 933 D HN 0.151 nan 8.370 nan 0.000 0.470 934 L N 0.479 121.711 121.223 0.015 0.000 2.017 934 L HA -0.137 4.277 4.340 0.124 0.000 0.208 934 L C 2.160 179.006 176.870 -0.040 0.000 1.073 934 L CA 1.415 56.240 54.840 -0.024 0.000 0.745 934 L CB -0.523 41.511 42.059 -0.043 0.000 0.894 934 L HN -0.114 nan 8.230 nan 0.000 0.432 935 V N -1.106 118.782 119.914 -0.043 0.000 2.407 935 V HA -0.254 3.940 4.120 0.124 0.000 0.248 935 V C 2.764 178.817 176.094 -0.068 0.000 1.055 935 V CA 1.706 63.956 62.300 -0.083 0.000 1.049 935 V CB -0.655 31.114 31.823 -0.091 0.000 0.662 935 V HN 0.628 nan 8.190 nan 0.000 0.455 936 S N -0.109 115.589 115.700 -0.004 0.000 2.370 936 S HA -0.255 4.289 4.470 0.124 0.000 0.226 936 S C 1.754 176.342 174.600 -0.019 0.000 1.033 936 S CA 2.029 60.233 58.200 0.005 0.000 1.011 936 S CB -0.416 62.818 63.200 0.055 0.000 0.852 936 S HN 0.662 nan 8.310 nan 0.000 0.457 937 D N 1.061 121.455 120.400 -0.010 0.000 2.144 937 D HA -0.013 4.702 4.640 0.124 0.000 0.200 937 D C 1.970 178.264 176.300 -0.010 0.000 0.978 937 D CA 0.818 54.818 54.000 -0.001 0.000 0.833 937 D CB -0.406 40.391 40.800 -0.006 0.000 0.961 937 D HN 0.395 nan 8.370 nan 0.000 0.470 938 L N 0.150 121.340 121.223 -0.056 0.000 2.046 938 L HA -0.120 4.295 4.340 0.124 0.000 0.208 938 L C 2.525 179.341 176.870 -0.090 0.000 1.077 938 L CA 0.695 55.498 54.840 -0.062 0.000 0.747 938 L CB -0.336 41.649 42.059 -0.123 0.000 0.896 938 L HN 0.027 nan 8.230 nan 0.000 0.432 939 L N -0.492 120.590 121.223 -0.236 0.000 2.093 939 L HA -0.193 4.221 4.340 0.124 0.000 0.208 939 L C 2.614 179.106 176.870 -0.630 0.000 1.085 939 L CA 1.060 55.557 54.840 -0.572 0.000 0.755 939 L CB -0.424 41.257 42.059 -0.630 0.000 0.904 939 L HN 0.327 nan 8.230 nan 0.000 0.435 940 E N 0.230 120.300 120.200 -0.218 0.000 2.070 940 E HA -0.303 4.121 4.350 0.124 0.000 0.197 940 E C 2.134 178.815 176.600 0.136 0.000 1.004 940 E CA 1.665 58.068 56.400 0.004 0.000 0.805 940 E CB -0.140 29.605 29.700 0.074 0.000 0.744 940 E HN 0.381 nan 8.360 nan 0.000 0.451 941 F N 0.583 120.546 119.950 0.021 0.000 2.146 941 F HA -0.201 4.328 4.527 0.003 0.000 0.298 941 F C 2.494 178.429 175.800 0.226 0.000 1.096 941 F CA 1.486 59.568 58.000 0.136 0.000 1.275 941 F CB -0.511 38.541 39.000 0.087 0.000 1.008 941 F HN 0.241 nan 8.300 nan 0.000 0.480 942 C N 0.340 119.799 119.300 0.264 0.000 2.432 942 C HA -0.217 4.317 4.460 0.124 0.000 0.277 942 C C 2.845 178.053 174.990 0.363 0.000 1.249 942 C CA 1.129 60.327 59.018 0.300 0.000 1.725 942 C CB -1.697 26.155 27.740 0.186 0.000 2.028 942 C HN 0.481 nan 8.230 nan 0.000 0.477 943 F N 0.019 120.105 119.950 0.225 0.000 2.234 943 F HA 0.027 4.632 4.527 0.131 0.000 0.299 943 F C 2.214 178.127 175.800 0.188 0.000 1.087 943 F CA 1.233 59.337 58.000 0.174 0.000 1.340 943 F CB -1.861 37.218 39.000 0.133 0.000 1.031 943 F HN 0.406 nan 8.300 nan 0.000 0.500 944 Y N 1.690 122.120 120.300 0.218 0.000 2.114 944 Y HA -0.260 4.408 4.550 0.197 0.000 0.284 944 Y C 2.749 178.671 175.900 0.038 0.000 1.143 944 Y CA 2.449 60.592 58.100 0.071 0.000 1.135 944 Y CB -0.914 37.514 38.460 -0.054 0.000 0.980 944 Y HN 0.118 nan 8.280 nan 0.000 0.499 945 T N -1.961 112.563 114.554 -0.051 0.000 2.962 945 T HA -0.207 4.217 4.350 0.124 0.000 0.270 945 T C 1.762 176.590 174.700 0.214 0.000 1.088 945 T CA 1.192 63.274 62.100 -0.031 0.000 1.127 945 T CB -1.069 67.859 68.868 0.100 0.000 0.883 945 T HN 0.396 nan 8.240 nan 0.000 0.493 946 F N 1.854 121.835 119.950 0.053 0.000 2.128 946 F HA 0.265 4.862 4.527 0.116 0.000 0.295 946 F C 2.713 178.407 175.800 -0.176 0.000 1.100 946 F CA 0.673 58.511 58.000 -0.270 0.000 1.260 946 F CB -0.183 38.581 39.000 -0.393 0.000 1.009 946 F HN -0.069 nan 8.300 nan 0.000 0.476 947 R N 0.096 120.580 120.500 -0.027 0.000 2.096 947 R HA -0.111 4.303 4.340 0.124 0.000 0.235 947 R C 0.793 176.974 176.300 -0.199 0.000 1.127 947 R CA 1.423 57.451 56.100 -0.121 0.000 0.968 947 R CB -0.140 30.146 30.300 -0.022 0.000 0.861 947 R HN 0.227 nan 8.270 nan 0.000 0.440 948 E N -0.263 119.783 120.200 -0.257 0.000 2.496 948 E HA 0.018 4.442 4.350 0.124 0.000 0.202 948 E C 1.124 177.639 176.600 -0.141 0.000 1.021 948 E CA 0.101 56.355 56.400 -0.243 0.000 1.015 948 E CB 0.978 30.418 29.700 -0.434 0.000 1.102 948 E HN 0.295 nan 8.360 nan 0.000 0.452 949 S N -0.306 115.336 115.700 -0.097 0.000 2.383 949 S HA -0.259 4.286 4.470 0.124 0.000 0.229 949 S C 1.960 176.572 174.600 0.019 0.000 1.030 949 S CA 1.508 59.721 58.200 0.022 0.000 1.002 949 S CB -0.353 62.867 63.200 0.034 0.000 0.829 949 S HN 0.434 nan 8.310 nan 0.000 0.467 950 H N 2.171 121.192 119.070 -0.081 0.000 2.299 950 H HA 0.236 4.866 4.556 0.123 0.000 0.302 950 H C 2.282 177.584 175.328 -0.043 0.000 1.078 950 H CA 1.721 57.734 56.048 -0.057 0.000 1.323 950 H CB -0.868 28.852 29.762 -0.069 0.000 1.381 950 H HN 0.441 nan 8.280 nan 0.000 0.498 951 A N 0.506 123.301 122.820 -0.042 0.000 1.908 951 A HA -0.098 4.296 4.320 0.124 0.000 0.218 951 A C 2.351 179.875 177.584 -0.101 0.000 1.181 951 A CA 1.695 53.684 52.037 -0.079 0.000 0.627 951 A CB -0.774 18.218 19.000 -0.014 0.000 0.818 951 A HN 0.491 nan 8.150 nan 0.000 0.445 952 L N -1.852 119.325 121.223 -0.078 0.000 2.509 952 L HA 0.051 4.465 4.340 0.124 0.000 0.222 952 L C 0.308 177.152 176.870 -0.043 0.000 1.123 952 L CA 0.429 55.243 54.840 -0.044 0.000 0.856 952 L CB -0.169 41.868 42.059 -0.036 0.000 0.985 952 L HN 0.363 nan 8.230 nan 0.000 0.456 953 K N -0.339 120.015 120.400 -0.077 0.000 3.117 953 K HA -0.143 4.251 4.320 0.124 0.000 0.269 953 K C -0.545 176.037 176.600 -0.031 0.000 1.098 953 K CA 0.005 56.251 56.287 -0.070 0.000 0.785 953 K CB -2.074 30.383 32.500 -0.072 0.000 1.242 953 K HN 0.073 nan 8.250 nan 0.000 0.491 954 V N 1.486 121.395 119.914 -0.008 0.000 2.370 954 V HA 0.154 4.348 4.120 0.124 0.000 0.279 954 V C 0.621 176.692 176.094 -0.037 0.000 1.029 954 V CA -0.396 61.877 62.300 -0.045 0.000 0.870 954 V CB 1.482 33.283 31.823 -0.037 0.000 0.984 954 V HN 0.164 nan 8.190 nan 0.000 0.451 955 E N 3.715 123.840 120.200 -0.124 0.000 2.242 955 E HA 0.595 5.020 4.350 0.124 0.000 0.275 955 E C -1.514 174.969 176.600 -0.195 0.000 1.002 955 E CA -0.405 55.979 56.400 -0.028 0.000 0.841 955 E CB 1.896 31.590 29.700 -0.010 0.000 1.109 955 E HN 0.493 nan 8.360 nan 0.000 0.394 956 F N 2.051 122.051 119.950 0.083 0.000 2.540 956 F HA 0.347 4.943 4.527 0.115 0.000 0.317 956 F C -1.887 173.964 175.800 0.085 0.000 1.104 956 F CA -2.134 55.936 58.000 0.118 0.000 0.913 956 F CB 1.318 40.448 39.000 0.217 0.000 1.170 956 F HN 0.279 nan 8.300 nan 0.000 0.450 957 P HA 0.236 nan 4.420 nan 0.000 0.276 957 P C 0.189 177.571 177.300 0.136 0.000 1.252 957 P CA -0.218 62.966 63.100 0.140 0.000 0.802 957 P CB 1.164 32.921 31.700 0.095 0.000 1.035 958 A N 1.857 124.731 122.820 0.089 0.000 1.903 958 A HA -0.271 4.123 4.320 0.124 0.000 0.219 958 A C 2.181 179.784 177.584 0.032 0.000 1.191 958 A CA 2.772 54.846 52.037 0.062 0.000 0.638 958 A CB -1.353 17.673 19.000 0.044 0.000 0.823 958 A HN 0.617 nan 8.150 nan 0.000 0.451 959 M N -1.200 118.412 119.600 0.020 0.000 2.108 959 M HA -0.071 4.483 4.480 0.124 0.000 0.261 959 M C 1.648 177.893 176.300 -0.091 0.000 1.066 959 M CA 1.725 57.010 55.300 -0.025 0.000 1.107 959 M CB -0.478 32.118 32.600 -0.008 0.000 1.356 959 M HN 0.232 nan 8.290 nan 0.000 0.406 960 L N -0.895 120.300 121.223 -0.048 0.000 2.156 960 L HA -0.038 4.377 4.340 0.124 0.000 0.208 960 L C 2.295 179.074 176.870 -0.152 0.000 1.095 960 L CA 0.919 55.676 54.840 -0.139 0.000 0.770 960 L CB -0.763 41.348 42.059 0.087 0.000 0.914 960 L HN 0.170 nan 8.230 nan 0.000 0.439 961 V N -0.499 119.421 119.914 0.011 0.000 2.343 961 V HA -0.317 3.877 4.120 0.124 0.000 0.247 961 V C 2.501 178.538 176.094 -0.095 0.000 1.051 961 V CA 1.925 64.249 62.300 0.040 0.000 1.036 961 V CB -0.542 31.376 31.823 0.158 0.000 0.654 961 V HN 0.557 nan 8.190 nan 0.000 0.451 962 E N 0.135 120.279 120.200 -0.093 0.000 2.051 962 E HA -0.229 4.195 4.350 0.124 0.000 0.192 962 E C 2.220 178.701 176.600 -0.197 0.000 0.991 962 E CA 1.827 58.159 56.400 -0.112 0.000 0.799 962 E CB -0.155 29.499 29.700 -0.078 0.000 0.748 962 E HN 0.609 nan 8.360 nan 0.000 0.449 963 I N 0.597 120.991 120.570 -0.294 0.000 2.202 963 I HA -0.250 3.994 4.170 0.124 0.000 0.242 963 I C 2.385 178.250 176.117 -0.420 0.000 1.091 963 I CA 0.924 61.979 61.300 -0.408 0.000 1.368 963 I CB -0.114 37.461 38.000 -0.707 0.000 1.058 963 I HN 0.191 nan 8.210 nan 0.000 0.410 964 I N -0.219 120.040 120.570 -0.518 0.000 2.439 964 I HA -0.201 4.043 4.170 0.124 0.000 0.251 964 I C 2.493 178.251 176.117 -0.598 0.000 1.139 964 I CA 0.872 61.833 61.300 -0.565 0.000 1.438 964 I CB -0.246 37.194 38.000 -0.933 0.000 1.085 964 I HN 0.088 nan 8.210 nan 0.000 0.427 965 S N 0.261 115.669 115.700 -0.487 0.000 2.399 965 S HA -0.240 4.304 4.470 0.124 0.000 0.231 965 S C 1.619 176.091 174.600 -0.214 0.000 1.022 965 S CA 1.842 59.888 58.200 -0.258 0.000 0.983 965 S CB -0.319 62.824 63.200 -0.096 0.000 0.803 965 S HN 0.557 nan 8.310 nan 0.000 0.480 966 D N 0.572 120.841 120.400 -0.218 0.000 2.137 966 D HA -0.076 4.638 4.640 0.124 0.000 0.202 966 D C 2.058 178.225 176.300 -0.221 0.000 0.970 966 D CA 0.852 54.745 54.000 -0.178 0.000 0.837 966 D CB -0.124 40.587 40.800 -0.148 0.000 0.981 966 D HN 0.338 nan 8.370 nan 0.000 0.475 967 Q N -0.238 119.410 119.800 -0.254 0.000 2.163 967 Q HA -0.043 4.371 4.340 0.124 0.000 0.198 967 Q C 2.306 178.094 176.000 -0.353 0.000 0.954 967 Q CA 0.342 55.999 55.803 -0.244 0.000 0.851 967 Q CB -0.024 28.699 28.738 -0.026 0.000 0.928 967 Q HN 0.421 nan 8.270 nan 0.000 0.459 968 L N 1.349 122.200 121.223 -0.620 0.000 1.971 968 L HA -0.134 4.280 4.340 0.124 0.000 0.215 968 L C -0.827 175.708 176.870 -0.558 0.000 1.072 968 L CA 1.587 55.749 54.840 -1.130 0.000 0.758 968 L CB -0.916 40.567 42.059 -0.960 0.000 0.889 968 L HN 0.215 nan 8.230 nan 0.000 0.433 969 P HA -0.170 nan 4.420 nan 0.000 0.217 969 P C 1.087 178.316 177.300 -0.119 0.000 1.150 969 P CA 1.577 64.571 63.100 -0.177 0.000 0.832 969 P CB -0.068 31.557 31.700 -0.125 0.000 0.787 970 K N -0.301 120.022 120.400 -0.128 0.000 2.025 970 K HA -0.038 4.356 4.320 0.124 0.000 0.207 970 K C 2.162 178.766 176.600 0.006 0.000 1.049 970 K CA 1.138 57.396 56.287 -0.048 0.000 0.933 970 K CB -0.714 31.734 32.500 -0.087 0.000 0.714 970 K HN -0.025 nan 8.250 nan 0.000 0.438 971 V N 1.844 121.748 119.914 -0.017 0.000 2.379 971 V HA -0.184 4.010 4.120 0.124 0.000 0.245 971 V C 1.872 178.025 176.094 0.098 0.000 1.044 971 V CA 1.678 64.043 62.300 0.109 0.000 1.036 971 V CB -0.344 31.642 31.823 0.273 0.000 0.664 971 V HN 0.310 nan 8.190 nan 0.000 0.453 972 E N 0.495 120.709 120.200 0.024 0.000 2.274 972 E HA -0.120 4.304 4.350 0.124 0.000 0.194 972 E C 2.135 178.755 176.600 0.035 0.000 0.996 972 E CA 1.230 57.656 56.400 0.043 0.000 0.840 972 E CB -0.095 29.602 29.700 -0.006 0.000 0.772 972 E HN 0.712 nan 8.360 nan 0.000 0.491 973 S N -0.731 114.980 115.700 0.019 0.000 2.603 973 S HA 0.132 4.676 4.470 0.124 0.000 0.220 973 S C 1.514 176.138 174.600 0.040 0.000 0.967 973 S CA 0.389 58.603 58.200 0.023 0.000 0.920 973 S CB 0.377 63.583 63.200 0.011 0.000 0.773 973 S HN 0.313 nan 8.310 nan 0.000 0.529 974 G N 2.013 110.848 108.800 0.058 0.000 2.136 974 G HA2 -0.311 3.723 3.960 0.124 0.000 0.242 974 G HA3 -0.311 3.723 3.960 0.124 0.000 0.242 974 G C 0.512 175.454 174.900 0.070 0.000 0.989 974 G CA 0.299 45.437 45.100 0.064 0.000 0.682 974 G HN 0.596 nan 8.290 nan 0.000 0.522 975 N N 0.306 119.062 118.700 0.093 0.000 2.461 975 N HA 0.273 5.087 4.740 0.124 0.000 0.188 975 N C 1.157 176.770 175.510 0.171 0.000 1.134 975 N CA 0.639 53.757 53.050 0.113 0.000 0.878 975 N CB -0.083 38.480 38.487 0.128 0.000 0.972 975 N HN 0.678 nan 8.380 nan 0.000 0.456 976 A N 1.478 124.422 122.820 0.207 0.000 2.294 976 A HA 0.188 4.582 4.320 0.124 0.000 0.316 976 A C -0.095 177.536 177.584 0.080 0.000 1.359 976 A CA -0.466 51.723 52.037 0.253 0.000 0.956 976 A CB 0.360 19.573 19.000 0.355 0.000 1.155 976 A HN 0.181 nan 8.150 nan 0.000 0.544 977 K N 4.575 124.962 120.400 -0.021 0.000 2.264 977 K HA 0.405 4.799 4.320 0.124 0.000 0.277 977 K C -2.818 173.718 176.600 -0.107 0.000 1.067 977 K CA -1.916 54.339 56.287 -0.053 0.000 0.900 977 K CB 0.852 33.310 32.500 -0.070 0.000 1.124 977 K HN 0.328 nan 8.250 nan 0.000 0.469 978 P HA 0.130 nan 4.420 nan 0.000 0.279 978 P C -0.889 176.209 177.300 -0.338 0.000 1.239 978 P CA -0.210 62.596 63.100 -0.490 0.000 0.789 978 P CB 0.663 31.789 31.700 -0.957 0.000 0.933 979 L N 3.886 124.958 121.223 -0.252 0.000 2.282 979 L HA 0.431 4.845 4.340 0.124 0.000 0.288 979 L C -0.218 176.554 176.870 -0.163 0.000 1.033 979 L CA -0.665 54.111 54.840 -0.108 0.000 0.807 979 L CB 0.258 42.295 42.059 -0.037 0.000 1.209 979 L HN 0.362 nan 8.230 nan 0.000 0.423 980 Y N 1.253 121.543 120.300 -0.016 0.000 2.487 980 Y HA 0.330 4.953 4.550 0.121 0.000 0.337 980 Y C 0.498 176.349 175.900 -0.082 0.000 1.076 980 Y CA -0.423 57.717 58.100 0.065 0.000 1.115 980 Y CB 1.555 40.082 38.460 0.112 0.000 1.235 980 Y HN 0.345 nan 8.280 nan 0.000 0.468 981 F N -0.900 119.190 119.950 0.233 0.000 2.473 981 F HA 0.046 4.646 4.527 0.122 0.000 0.294 981 F C 1.025 176.747 175.800 -0.130 0.000 1.103 981 F CA 0.714 58.725 58.000 0.019 0.000 1.442 981 F CB 0.220 39.168 39.000 -0.088 0.000 1.097 981 F HN 0.447 nan 8.300 nan 0.000 0.547 982 H N 0.000 119.262 119.070 0.319 0.000 2.539 982 H HA 0.000 4.630 4.556 0.124 0.000 0.296 982 H CA 0.000 56.164 56.048 0.194 0.000 1.023 982 H CB 0.000 29.855 29.762 0.155 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496