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 2zvf_1_F DATA FIRST_RESID 737 DATA SEQUENCE GEAAIEAVEE XERLLREASS ILRVEPAKLP KTVERFFEEW KDQRKEIERL DATA SEQUENCE KSVIADLWAD ILXERAEEFD SXKVVAEVVD ADXQALQKLA ERLAEKGAVG DATA SEQUENCE CLXAKGEGKV FVVTFSGQKY DARELLREIG RVAKGSGGGR KDVAQGAVQQ DATA SEQUENCE LLDREEXLDV IFRFLSE 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 737 G HA2 0.000 nan 3.960 nan 0.000 0.244 737 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 737 G C 0.000 174.898 174.900 -0.004 0.000 0.946 737 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 738 E N 0.468 120.666 120.200 -0.003 0.000 2.476 738 E HA 0.446 4.796 4.350 -0.000 0.000 0.191 738 E C 1.770 178.367 176.600 -0.004 0.000 1.064 738 E CA 0.402 56.800 56.400 -0.004 0.000 0.866 738 E CB 0.723 30.421 29.700 -0.003 0.000 0.952 738 E HN 0.287 nan 8.360 nan 0.000 0.492 739 A N 1.210 124.027 122.820 -0.004 0.000 2.147 739 A HA 0.402 4.722 4.320 -0.000 0.000 0.211 739 A C 2.241 179.822 177.584 -0.005 0.000 1.160 739 A CA 0.707 52.742 52.037 -0.004 0.000 0.781 739 A CB 0.024 19.022 19.000 -0.004 0.000 0.842 739 A HN 0.320 nan 8.150 nan 0.000 0.475 740 A N 0.836 123.653 122.820 -0.005 0.000 1.935 740 A HA 0.084 4.404 4.320 -0.000 0.000 0.214 740 A C 2.069 179.649 177.584 -0.006 0.000 1.178 740 A CA 1.039 53.073 52.037 -0.005 0.000 0.640 740 A CB -0.671 18.326 19.000 -0.005 0.000 0.825 740 A HN 0.786 nan 8.150 nan 0.000 0.447 741 I N -1.778 118.789 120.570 -0.005 0.000 2.179 741 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 741 I C 2.131 178.244 176.117 -0.006 0.000 1.088 741 I CA 2.352 63.649 61.300 -0.005 0.000 1.357 741 I CB -0.693 37.304 38.000 -0.005 0.000 1.051 741 I HN 0.450 nan 8.210 nan 0.000 0.409 742 E N 1.689 121.886 120.200 -0.005 0.000 2.204 742 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 742 E C 2.153 178.749 176.600 -0.006 0.000 0.990 742 E CA 1.231 57.627 56.400 -0.006 0.000 0.821 742 E CB 0.004 29.701 29.700 -0.005 0.000 0.750 742 E HN 0.682 nan 8.360 nan 0.000 0.477 743 A N 0.350 123.166 122.820 -0.007 0.000 1.861 743 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 743 A C 2.362 179.941 177.584 -0.008 0.000 1.199 743 A CA 0.818 52.851 52.037 -0.008 0.000 0.613 743 A CB -0.592 18.404 19.000 -0.007 0.000 0.846 743 A HN 0.180 nan 8.150 nan 0.000 0.446 744 V N 0.349 120.258 119.914 -0.008 0.000 2.324 744 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 744 V C 2.613 178.702 176.094 -0.009 0.000 1.060 744 V CA 2.570 64.865 62.300 -0.008 0.000 1.042 744 V CB -0.801 31.017 31.823 -0.008 0.000 0.650 744 V HN 0.560 nan 8.190 nan 0.000 0.450 745 E N 0.229 120.424 120.200 -0.008 0.000 2.005 745 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 745 E C 1.362 177.957 176.600 -0.009 0.000 1.010 745 E CA 1.133 57.528 56.400 -0.008 0.000 0.825 745 E CB -0.430 29.266 29.700 -0.007 0.000 0.769 745 E HN 0.770 nan 8.360 nan 0.000 0.456 749 R N 2.033 122.525 120.500 -0.013 0.000 2.133 749 R HA -0.135 4.205 4.340 -0.000 0.000 0.245 749 R C 2.139 178.430 176.300 -0.016 0.000 1.137 749 R CA 1.690 57.782 56.100 -0.014 0.000 0.947 749 R CB -0.708 29.585 30.300 -0.012 0.000 0.865 749 R HN 0.237 nan 8.270 nan 0.000 0.437 750 L N 0.502 121.715 121.223 -0.017 0.000 2.079 750 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 750 L C 2.676 179.532 176.870 -0.023 0.000 1.081 750 L CA 1.070 55.899 54.840 -0.019 0.000 0.752 750 L CB -0.231 41.817 42.059 -0.019 0.000 0.896 750 L HN 0.287 nan 8.230 nan 0.000 0.433 751 L N -0.074 121.136 121.223 -0.023 0.000 2.068 751 L HA -0.166 4.174 4.340 -0.000 0.000 0.204 751 L C 2.851 179.705 176.870 -0.028 0.000 1.076 751 L CA 1.048 55.872 54.840 -0.026 0.000 0.753 751 L CB -0.179 41.865 42.059 -0.024 0.000 0.910 751 L HN 0.268 nan 8.230 nan 0.000 0.439 752 R N -0.615 119.870 120.500 -0.024 0.000 2.237 752 R HA -0.171 4.169 4.340 -0.000 0.000 0.219 752 R C 1.758 178.042 176.300 -0.026 0.000 1.080 752 R CA 1.300 57.385 56.100 -0.024 0.000 0.995 752 R CB -0.394 29.894 30.300 -0.019 0.000 0.875 752 R HN 0.459 nan 8.270 nan 0.000 0.462 753 E N 1.395 121.579 120.200 -0.026 0.000 2.014 753 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 753 E C 2.109 178.689 176.600 -0.034 0.000 0.980 753 E CA 1.014 57.398 56.400 -0.026 0.000 0.807 753 E CB -0.145 29.542 29.700 -0.022 0.000 0.770 753 E HN 0.376 nan 8.360 nan 0.000 0.451 754 A N 0.787 123.584 122.820 -0.038 0.000 1.908 754 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 754 A C 2.295 179.839 177.584 -0.066 0.000 1.181 754 A CA 2.309 54.315 52.037 -0.051 0.000 0.627 754 A CB -0.829 18.141 19.000 -0.050 0.000 0.818 754 A HN 0.431 nan 8.150 nan 0.000 0.445 755 S N -1.175 114.489 115.700 -0.060 0.000 2.515 755 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 755 S C 1.832 176.393 174.600 -0.065 0.000 0.987 755 S CA 1.180 59.339 58.200 -0.069 0.000 0.936 755 S CB -0.210 62.958 63.200 -0.054 0.000 0.766 755 S HN 0.495 nan 8.310 nan 0.000 0.528 756 S N 1.798 117.467 115.700 -0.051 0.000 2.421 756 S HA 0.165 4.635 4.470 -0.000 0.000 0.224 756 S C 1.790 176.364 174.600 -0.045 0.000 1.035 756 S CA 0.426 58.601 58.200 -0.042 0.000 0.953 756 S CB -0.526 62.657 63.200 -0.029 0.000 0.810 756 S HN 0.719 nan 8.310 nan 0.000 0.497 757 I N -0.954 119.586 120.570 -0.049 0.000 2.614 757 I HA 0.070 4.240 4.170 -0.000 0.000 0.258 757 I C 1.703 177.778 176.117 -0.069 0.000 1.189 757 I CA 1.191 62.465 61.300 -0.044 0.000 1.462 757 I CB -0.144 37.834 38.000 -0.037 0.000 1.092 757 I HN 0.218 nan 8.210 nan 0.000 0.442 758 L N 0.953 122.106 121.223 -0.116 0.000 2.585 758 L HA 0.322 4.662 4.340 -0.000 0.000 0.226 758 L C 0.654 177.427 176.870 -0.161 0.000 1.113 758 L CA 0.316 55.030 54.840 -0.209 0.000 0.876 758 L CB -0.184 41.679 42.059 -0.326 0.000 1.072 758 L HN 0.213 nan 8.230 nan 0.000 0.468 759 R N -0.484 119.962 120.500 -0.091 0.000 3.084 759 R HA -0.107 4.233 4.340 -0.000 0.000 0.258 759 R C -1.336 174.929 176.300 -0.059 0.000 0.914 759 R CA 0.521 56.588 56.100 -0.055 0.000 0.646 759 R CB -1.760 28.524 30.300 -0.026 0.000 1.330 759 R HN 0.128 nan 8.270 nan 0.000 0.465 760 V N -0.799 119.077 119.914 -0.062 0.000 3.232 760 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 760 V C 0.100 176.170 176.094 -0.040 0.000 1.311 760 V CA -1.212 61.057 62.300 -0.051 0.000 1.061 760 V CB 2.152 33.931 31.823 -0.074 0.000 1.085 760 V HN 0.113 nan 8.190 nan 0.000 0.447 761 E N 3.094 123.277 120.200 -0.029 0.000 2.383 761 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 761 E C -1.633 174.949 176.600 -0.029 0.000 1.050 761 E CA -1.761 54.624 56.400 -0.024 0.000 0.896 761 E CB 1.309 30.999 29.700 -0.016 0.000 0.982 761 E HN 0.450 nan 8.360 nan 0.000 0.424 762 P HA -0.141 nan 4.420 nan 0.000 0.220 762 P C 0.786 178.071 177.300 -0.025 0.000 1.148 762 P CA 1.151 64.234 63.100 -0.029 0.000 0.803 762 P CB 0.286 31.971 31.700 -0.024 0.000 0.782 763 A N -0.124 122.684 122.820 -0.020 0.000 2.119 763 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 763 A C 2.083 179.658 177.584 -0.016 0.000 1.153 763 A CA 1.162 53.189 52.037 -0.016 0.000 0.692 763 A CB -0.554 18.439 19.000 -0.012 0.000 0.799 763 A HN 0.029 nan 8.150 nan 0.000 0.458 764 K N -1.065 119.324 120.400 -0.018 0.000 2.355 764 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 764 K C 1.430 178.015 176.600 -0.025 0.000 1.039 764 K CA -0.088 56.190 56.287 -0.016 0.000 1.075 764 K CB -0.142 32.351 32.500 -0.011 0.000 0.870 764 K HN 0.394 nan 8.250 nan 0.000 0.540 765 L N 2.707 123.909 121.223 -0.036 0.000 1.963 765 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 765 L C -1.139 175.706 176.870 -0.042 0.000 1.076 765 L CA 2.334 57.143 54.840 -0.051 0.000 0.772 765 L CB -1.303 40.725 42.059 -0.052 0.000 0.892 765 L HN 0.036 nan 8.230 nan 0.000 0.435 766 P HA -0.251 nan 4.420 nan 0.000 0.215 766 P C 1.538 178.829 177.300 -0.015 0.000 1.163 766 P CA 1.919 65.002 63.100 -0.029 0.000 0.894 766 P CB -0.132 31.552 31.700 -0.027 0.000 0.791 767 K N -0.756 119.640 120.400 -0.006 0.000 2.020 767 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 767 K C 2.130 178.751 176.600 0.035 0.000 1.050 767 K CA 2.518 58.812 56.287 0.013 0.000 0.929 767 K CB -0.718 31.790 32.500 0.013 0.000 0.714 767 K HN 0.259 nan 8.250 nan 0.000 0.443 768 T N -1.637 112.930 114.554 0.021 0.000 2.777 768 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 768 T C 1.972 176.715 174.700 0.073 0.000 1.040 768 T CA 1.326 63.454 62.100 0.047 0.000 1.141 768 T CB -0.639 68.213 68.868 -0.026 0.000 0.868 768 T HN 0.010 nan 8.240 nan 0.000 0.444 769 V N 2.179 122.095 119.914 0.004 0.000 2.546 769 V HA -0.173 3.947 4.120 -0.000 0.000 0.254 769 V C 2.753 178.936 176.094 0.147 0.000 1.076 769 V CA 2.231 64.556 62.300 0.042 0.000 1.087 769 V CB -1.068 30.748 31.823 -0.011 0.000 0.674 769 V HN 0.556 nan 8.190 nan 0.000 0.470 770 E N 1.079 121.344 120.200 0.108 0.000 2.001 770 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 770 E C 2.428 179.162 176.600 0.224 0.000 0.994 770 E CA 1.395 57.867 56.400 0.120 0.000 0.815 770 E CB -0.528 29.210 29.700 0.063 0.000 0.770 770 E HN 0.262 nan 8.360 nan 0.000 0.453 771 R N -0.447 120.175 120.500 0.204 0.000 2.134 771 R HA -0.205 4.135 4.340 -0.000 0.000 0.248 771 R C 2.337 178.809 176.300 0.286 0.000 1.143 771 R CA 1.886 58.119 56.100 0.221 0.000 0.957 771 R CB -0.919 29.508 30.300 0.212 0.000 0.867 771 R HN 0.296 nan 8.270 nan 0.000 0.441 772 F N -0.202 119.822 119.950 0.125 0.000 2.113 772 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 772 F C 2.263 178.185 175.800 0.203 0.000 1.103 772 F CA 1.412 59.493 58.000 0.136 0.000 1.248 772 F CB -0.959 38.102 39.000 0.101 0.000 0.999 772 F HN 0.016 nan 8.300 nan 0.000 0.475 773 F N 1.158 121.255 119.950 0.245 0.000 2.202 773 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 773 F C 2.157 178.094 175.800 0.229 0.000 1.082 773 F CA 1.626 59.729 58.000 0.172 0.000 1.313 773 F CB -0.465 38.575 39.000 0.066 0.000 1.024 773 F HN 0.052 nan 8.300 nan 0.000 0.495 774 E N 0.230 120.673 120.200 0.405 0.000 2.007 774 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 774 E C 2.086 178.766 176.600 0.133 0.000 0.999 774 E CA 1.683 58.243 56.400 0.267 0.000 0.811 774 E CB -0.477 29.339 29.700 0.194 0.000 0.762 774 E HN 0.533 nan 8.360 nan 0.000 0.450 775 E N 0.322 120.569 120.200 0.079 0.000 2.114 775 E HA -0.246 4.103 4.350 -0.000 0.000 0.199 775 E C 1.799 178.392 176.600 -0.012 0.000 1.008 775 E CA 1.225 57.616 56.400 -0.015 0.000 0.810 775 E CB -0.347 29.280 29.700 -0.120 0.000 0.739 775 E HN 0.378 nan 8.360 nan 0.000 0.456 776 W N 2.015 123.216 121.300 -0.165 0.000 2.364 776 W HA -0.189 4.471 4.660 -0.000 0.000 0.281 776 W C 1.814 178.200 176.519 -0.221 0.000 1.219 776 W CA 1.482 58.706 57.345 -0.202 0.000 1.220 776 W CB 0.168 29.471 29.460 -0.261 0.000 1.127 776 W HN -0.107 nan 8.180 nan 0.000 0.556 777 K N -0.490 119.871 120.400 -0.066 0.000 2.099 777 K HA -0.102 4.217 4.320 -0.000 0.000 0.203 777 K C 1.724 178.213 176.600 -0.185 0.000 1.047 777 K CA 1.362 57.550 56.287 -0.166 0.000 0.963 777 K CB -0.320 32.184 32.500 0.007 0.000 0.759 777 K HN 0.003 nan 8.250 nan 0.000 0.451 778 D N 1.276 121.613 120.400 -0.105 0.000 2.097 778 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 778 D C 1.961 178.174 176.300 -0.144 0.000 0.989 778 D CA 1.239 55.181 54.000 -0.096 0.000 0.827 778 D CB -0.113 40.653 40.800 -0.057 0.000 0.966 778 D HN 0.256 nan 8.370 nan 0.000 0.456 779 Q N 0.592 120.285 119.800 -0.179 0.000 2.029 779 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 779 Q C 2.384 178.239 176.000 -0.242 0.000 0.999 779 Q CA 1.426 57.108 55.803 -0.202 0.000 0.857 779 Q CB -0.170 28.428 28.738 -0.233 0.000 0.926 779 Q HN 0.298 nan 8.270 nan 0.000 0.415 780 R N 0.557 120.838 120.500 -0.365 0.000 2.096 780 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 780 R C 2.325 178.492 176.300 -0.222 0.000 1.139 780 R CA 1.651 57.534 56.100 -0.361 0.000 0.952 780 R CB -0.306 29.669 30.300 -0.541 0.000 0.854 780 R HN 0.051 nan 8.270 nan 0.000 0.436 781 K N 1.131 121.420 120.400 -0.186 0.000 2.057 781 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 781 K C 1.958 178.499 176.600 -0.098 0.000 1.049 781 K CA 1.793 58.010 56.287 -0.118 0.000 0.931 781 K CB -0.098 32.348 32.500 -0.090 0.000 0.714 781 K HN 0.003 nan 8.250 nan 0.000 0.440 782 E N 0.967 121.103 120.200 -0.106 0.000 2.023 782 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 782 E C 1.868 178.419 176.600 -0.081 0.000 1.003 782 E CA 2.051 58.399 56.400 -0.086 0.000 0.809 782 E CB -0.442 29.204 29.700 -0.090 0.000 0.755 782 E HN 0.523 nan 8.360 nan 0.000 0.449 783 I N -1.001 119.510 120.570 -0.098 0.000 2.700 783 I HA -0.124 4.046 4.170 -0.000 0.000 0.261 783 I C 1.890 177.966 176.117 -0.068 0.000 1.219 783 I CA 1.537 62.787 61.300 -0.082 0.000 1.463 783 I CB -0.127 37.817 38.000 -0.093 0.000 1.092 783 I HN 0.018 nan 8.210 nan 0.000 0.452 784 E N 1.541 121.696 120.200 -0.075 0.000 2.112 784 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 784 E C 2.296 178.871 176.600 -0.041 0.000 0.979 784 E CA 0.974 57.339 56.400 -0.058 0.000 0.814 784 E CB -0.221 29.439 29.700 -0.066 0.000 0.762 784 E HN 0.428 nan 8.360 nan 0.000 0.460 785 R N 0.006 120.480 120.500 -0.043 0.000 2.062 785 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 785 R C 2.418 178.702 176.300 -0.026 0.000 1.136 785 R CA 1.204 57.285 56.100 -0.032 0.000 0.948 785 R CB -0.525 29.755 30.300 -0.034 0.000 0.845 785 R HN 0.238 nan 8.270 nan 0.000 0.430 786 L N 0.952 122.155 121.223 -0.033 0.000 1.978 786 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 786 L C 2.623 179.481 176.870 -0.020 0.000 1.075 786 L CA 1.835 56.657 54.840 -0.030 0.000 0.767 786 L CB -0.710 41.325 42.059 -0.041 0.000 0.890 786 L HN 0.228 nan 8.230 nan 0.000 0.434 787 K N -0.357 120.031 120.400 -0.020 0.000 2.107 787 K HA -0.257 4.063 4.320 -0.000 0.000 0.211 787 K C 2.421 179.030 176.600 0.015 0.000 1.049 787 K CA 2.016 58.302 56.287 -0.001 0.000 0.927 787 K CB -0.298 32.200 32.500 -0.004 0.000 0.714 787 K HN 0.166 nan 8.250 nan 0.000 0.452 788 S N 0.179 115.881 115.700 0.003 0.000 2.383 788 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 788 S C 1.920 176.530 174.600 0.016 0.000 1.026 788 S CA 0.956 59.161 58.200 0.009 0.000 0.981 788 S CB -0.033 63.165 63.200 -0.003 0.000 0.818 788 S HN 0.115 nan 8.310 nan 0.000 0.472 789 V N 1.991 121.909 119.914 0.008 0.000 2.358 789 V HA -0.085 4.035 4.120 -0.000 0.000 0.246 789 V C 2.086 178.195 176.094 0.025 0.000 1.047 789 V CA 1.653 63.959 62.300 0.010 0.000 1.035 789 V CB -0.536 31.285 31.823 -0.004 0.000 0.658 789 V HN 0.528 nan 8.190 nan 0.000 0.452 790 I N 0.371 120.954 120.570 0.023 0.000 2.530 790 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 790 I C 2.460 178.658 176.117 0.135 0.000 1.179 790 I CA 1.262 62.581 61.300 0.032 0.000 1.440 790 I CB -0.543 37.454 38.000 -0.005 0.000 1.087 790 I HN 0.308 nan 8.210 nan 0.000 0.440 791 A N 0.861 123.758 122.820 0.128 0.000 1.843 791 A HA -0.154 4.166 4.320 -0.000 0.000 0.213 791 A C 2.003 179.654 177.584 0.112 0.000 1.202 791 A CA 1.431 53.561 52.037 0.154 0.000 0.607 791 A CB -0.554 18.490 19.000 0.073 0.000 0.847 791 A HN 0.309 nan 8.150 nan 0.000 0.445 792 D N 0.543 120.979 120.400 0.060 0.000 2.154 792 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 792 D C 1.980 178.317 176.300 0.061 0.000 1.003 792 D CA 1.680 55.703 54.000 0.039 0.000 0.849 792 D CB -0.573 40.242 40.800 0.024 0.000 0.942 792 D HN 0.444 nan 8.370 nan 0.000 0.446 793 L N -0.510 120.760 121.223 0.078 0.000 1.976 793 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 793 L C 2.569 179.539 176.870 0.167 0.000 1.071 793 L CA 1.018 55.910 54.840 0.087 0.000 0.746 793 L CB -0.518 41.573 42.059 0.054 0.000 0.890 793 L HN 0.167 nan 8.230 nan 0.000 0.432 794 W N 0.899 122.180 121.300 -0.032 0.000 2.359 794 W HA -0.199 4.460 4.660 -0.000 0.000 0.275 794 W C 2.331 178.823 176.519 -0.045 0.000 1.217 794 W CA 1.247 58.571 57.345 -0.035 0.000 1.196 794 W CB -0.290 29.146 29.460 -0.038 0.000 1.129 794 W HN 0.168 nan 8.180 nan 0.000 0.566 795 A N -0.771 122.108 122.820 0.099 0.000 1.975 795 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 795 A C 1.707 179.284 177.584 -0.012 0.000 1.170 795 A CA 1.596 53.600 52.037 -0.056 0.000 0.656 795 A CB -0.471 18.482 19.000 -0.078 0.000 0.821 795 A HN 0.139 nan 8.150 nan 0.000 0.449 796 D N 0.423 120.848 120.400 0.041 0.000 2.103 796 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 796 D C 1.895 178.228 176.300 0.054 0.000 0.978 796 D CA 1.570 55.593 54.000 0.040 0.000 0.829 796 D CB -0.449 40.376 40.800 0.042 0.000 0.981 796 D HN 0.651 nan 8.370 nan 0.000 0.464 797 I N -1.493 119.131 120.570 0.091 0.000 2.916 797 I HA -0.020 4.150 4.170 -0.000 0.000 0.267 797 I C 0.745 176.919 176.117 0.095 0.000 1.263 797 I CA 0.344 61.704 61.300 0.099 0.000 1.471 797 I CB -0.078 38.000 38.000 0.131 0.000 1.089 797 I HN -0.114 nan 8.210 nan 0.000 0.468 801 R N 0.854 121.380 120.500 0.044 0.000 2.569 801 R HA 0.439 4.779 4.340 -0.000 0.000 0.422 801 R C -0.031 176.296 176.300 0.045 0.000 0.980 801 R CA 0.212 56.336 56.100 0.041 0.000 1.164 801 R CB 1.718 32.040 30.300 0.037 0.000 1.520 801 R HN 0.151 nan 8.270 nan 0.000 0.567 802 A N 1.233 124.086 122.820 0.055 0.000 2.388 802 A HA 0.313 4.633 4.320 -0.000 0.000 0.257 802 A C -0.040 177.594 177.584 0.084 0.000 1.095 802 A CA -0.096 51.984 52.037 0.071 0.000 0.791 802 A CB 0.582 19.631 19.000 0.081 0.000 1.029 802 A HN 0.084 nan 8.150 nan 0.000 0.489 803 E N 0.078 120.342 120.200 0.107 0.000 2.292 803 E HA 0.539 4.889 4.350 -0.000 0.000 0.258 803 E C -0.756 175.963 176.600 0.198 0.000 1.115 803 E CA -0.205 56.291 56.400 0.159 0.000 0.929 803 E CB 0.868 30.689 29.700 0.202 0.000 1.161 803 E HN 0.619 nan 8.360 nan 0.000 0.453 804 E N 0.469 120.802 120.200 0.221 0.000 2.191 804 E HA 0.394 4.744 4.350 -0.000 0.000 0.263 804 E C -1.804 174.900 176.600 0.172 0.000 0.881 804 E CA -0.493 56.011 56.400 0.172 0.000 0.757 804 E CB 0.633 30.388 29.700 0.092 0.000 1.147 804 E HN 0.295 nan 8.360 nan 0.000 0.414 805 F N 4.183 124.099 119.950 -0.058 0.000 2.716 805 F HA 0.318 4.845 4.527 -0.000 0.000 0.354 805 F C -0.930 174.775 175.800 -0.158 0.000 1.168 805 F CA -0.873 56.968 58.000 -0.265 0.000 1.045 805 F CB 0.702 39.373 39.000 -0.549 0.000 1.311 805 F HN 0.552 nan 8.300 nan 0.000 0.477 806 D N 3.572 123.832 120.400 -0.233 0.000 2.737 806 D HA -0.139 4.501 4.640 -0.000 0.000 0.243 806 D C 0.182 176.487 176.300 0.008 0.000 1.109 806 D CA 1.387 55.315 54.000 -0.120 0.000 0.702 806 D CB -1.096 39.688 40.800 -0.027 0.000 1.068 806 D HN 0.719 nan 8.370 nan 0.000 0.432 810 V N -0.644 119.346 119.914 0.127 0.000 2.630 810 V HA 0.856 4.976 4.120 -0.000 0.000 0.305 810 V C -0.125 176.003 176.094 0.056 0.000 1.046 810 V CA -0.796 61.539 62.300 0.058 0.000 0.934 810 V CB 2.041 33.938 31.823 0.123 0.000 1.003 810 V HN 0.322 nan 8.190 nan 0.000 0.451 811 V N 2.771 122.706 119.914 0.036 0.000 2.638 811 V HA 0.941 5.061 4.120 -0.000 0.000 0.306 811 V C 0.082 176.218 176.094 0.069 0.000 1.052 811 V CA 0.043 62.414 62.300 0.118 0.000 0.885 811 V CB 1.497 33.508 31.823 0.313 0.000 0.999 811 V HN 1.516 nan 8.190 nan 0.000 0.424 812 A N 3.944 126.773 122.820 0.014 0.000 2.465 812 A HA 0.936 5.255 4.320 -0.000 0.000 0.292 812 A C -1.008 176.567 177.584 -0.016 0.000 1.041 812 A CA -0.448 51.579 52.037 -0.018 0.000 0.718 812 A CB 1.856 20.799 19.000 -0.094 0.000 1.266 812 A HN 0.806 nan 8.150 nan 0.000 0.403 813 E N 0.505 120.699 120.200 -0.011 0.000 2.380 813 E HA 0.454 4.804 4.350 -0.000 0.000 0.281 813 E C -1.464 175.127 176.600 -0.015 0.000 0.999 813 E CA -0.532 55.860 56.400 -0.013 0.000 0.800 813 E CB 2.234 31.929 29.700 -0.009 0.000 1.228 813 E HN 0.518 nan 8.360 nan 0.000 0.436 814 V N 2.850 122.763 119.914 -0.002 0.000 2.455 814 V HA 0.367 4.487 4.120 -0.000 0.000 0.273 814 V C -0.061 176.049 176.094 0.027 0.000 1.045 814 V CA -0.330 61.973 62.300 0.004 0.000 0.976 814 V CB 0.948 32.775 31.823 0.006 0.000 0.993 814 V HN 0.436 nan 8.190 nan 0.000 0.475 815 V N 3.502 123.430 119.914 0.023 0.000 3.019 815 V HA 0.420 4.540 4.120 -0.000 0.000 0.317 815 V C -0.471 175.698 176.094 0.126 0.000 1.094 815 V CA -0.643 61.709 62.300 0.088 0.000 1.000 815 V CB 2.425 34.219 31.823 -0.048 0.000 1.060 815 V HN 0.967 nan 8.190 nan 0.000 0.443 816 D N 2.166 122.716 120.400 0.250 0.000 2.505 816 D HA 0.654 5.294 4.640 -0.000 0.000 0.242 816 D C -0.372 176.098 176.300 0.283 0.000 1.136 816 D CA 0.255 54.361 54.000 0.178 0.000 0.954 816 D CB 0.501 41.368 40.800 0.112 0.000 1.002 816 D HN 0.863 nan 8.370 nan 0.000 0.512 817 A N 2.740 125.687 122.820 0.211 0.000 2.612 817 A HA 0.512 4.832 4.320 -0.000 0.000 0.293 817 A C -0.816 176.848 177.584 0.133 0.000 1.075 817 A CA -0.988 51.189 52.037 0.234 0.000 0.680 817 A CB 1.192 20.387 19.000 0.325 0.000 1.279 817 A HN 0.444 nan 8.150 nan 0.000 0.411 821 A N 1.710 124.570 122.820 0.068 0.000 1.873 821 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 821 A C 1.866 179.439 177.584 -0.018 0.000 1.186 821 A CA 1.239 53.320 52.037 0.074 0.000 0.616 821 A CB -0.744 18.367 19.000 0.185 0.000 0.823 821 A HN 0.374 nan 8.150 nan 0.000 0.442 822 L N -0.435 120.773 121.223 -0.025 0.000 2.010 822 L HA -0.370 3.970 4.340 -0.000 0.000 0.219 822 L C 3.013 179.813 176.870 -0.117 0.000 1.077 822 L CA 2.189 56.970 54.840 -0.099 0.000 0.773 822 L CB -0.796 41.252 42.059 -0.018 0.000 0.892 822 L HN 0.526 nan 8.230 nan 0.000 0.436 823 Q N -0.154 119.607 119.800 -0.065 0.000 2.061 823 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 823 Q C 2.227 178.178 176.000 -0.082 0.000 0.984 823 Q CA 1.700 57.463 55.803 -0.066 0.000 0.846 823 Q CB -0.217 28.496 28.738 -0.042 0.000 0.902 823 Q HN 0.513 nan 8.270 nan 0.000 0.421 824 K N 0.484 120.845 120.400 -0.064 0.000 2.152 824 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 824 K C 2.127 178.661 176.600 -0.110 0.000 1.048 824 K CA 0.967 57.218 56.287 -0.060 0.000 0.933 824 K CB -0.116 32.372 32.500 -0.020 0.000 0.721 824 K HN 0.190 nan 8.250 nan 0.000 0.447 825 L N 0.361 121.478 121.223 -0.177 0.000 2.023 825 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 825 L C 2.644 179.291 176.870 -0.372 0.000 1.073 825 L CA 1.018 55.684 54.840 -0.291 0.000 0.745 825 L CB -0.748 41.046 42.059 -0.441 0.000 0.900 825 L HN 0.188 nan 8.230 nan 0.000 0.435 826 A N 0.523 123.125 122.820 -0.362 0.000 1.870 826 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 826 A C 2.123 179.547 177.584 -0.267 0.000 1.224 826 A CA 2.402 54.202 52.037 -0.396 0.000 0.650 826 A CB -0.808 18.113 19.000 -0.132 0.000 0.836 826 A HN 0.527 nan 8.150 nan 0.000 0.454 827 E N -0.836 119.284 120.200 -0.132 0.000 2.038 827 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 827 E C 2.338 178.889 176.600 -0.082 0.000 1.000 827 E CA 1.299 57.660 56.400 -0.065 0.000 0.803 827 E CB -0.302 29.372 29.700 -0.042 0.000 0.750 827 E HN 0.555 nan 8.360 nan 0.000 0.448 828 R N 0.546 120.977 120.500 -0.115 0.000 2.103 828 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 828 R C 2.514 178.747 176.300 -0.111 0.000 1.142 828 R CA 1.153 57.195 56.100 -0.097 0.000 0.960 828 R CB -0.376 29.865 30.300 -0.098 0.000 0.858 828 R HN 0.216 nan 8.270 nan 0.000 0.439 829 L N -0.394 120.693 121.223 -0.228 0.000 2.109 829 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 829 L C 2.631 179.503 176.870 0.003 0.000 1.086 829 L CA 0.976 55.687 54.840 -0.215 0.000 0.760 829 L CB -0.498 41.158 42.059 -0.671 0.000 0.910 829 L HN 0.242 nan 8.230 nan 0.000 0.437 830 A N 0.008 122.849 122.820 0.035 0.000 1.898 830 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 830 A C 2.139 179.773 177.584 0.084 0.000 1.181 830 A CA 1.311 53.442 52.037 0.156 0.000 0.620 830 A CB -0.359 18.733 19.000 0.153 0.000 0.819 830 A HN 0.410 nan 8.150 nan 0.000 0.442 831 E N -0.135 120.086 120.200 0.035 0.000 2.204 831 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 831 E C 1.525 178.145 176.600 0.032 0.000 0.990 831 E CA 1.007 57.423 56.400 0.028 0.000 0.821 831 E CB -0.117 29.588 29.700 0.008 0.000 0.750 831 E HN 0.534 nan 8.360 nan 0.000 0.477 832 K N -0.219 120.200 120.400 0.032 0.000 2.487 832 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 832 K C 0.556 177.193 176.600 0.061 0.000 1.027 832 K CA 0.425 56.735 56.287 0.038 0.000 1.054 832 K CB 0.482 32.999 32.500 0.027 0.000 0.824 832 K HN 0.188 nan 8.250 nan 0.000 0.510 833 G N 1.202 110.049 108.800 0.079 0.000 2.341 833 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.278 833 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.278 833 G C -0.267 174.704 174.900 0.118 0.000 1.111 833 G CA 0.113 45.270 45.100 0.094 0.000 0.982 833 G HN 0.430 nan 8.290 nan 0.000 0.502 834 A N -1.019 121.901 122.820 0.167 0.000 2.532 834 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 834 A C -0.285 177.386 177.584 0.146 0.000 1.143 834 A CA -0.364 51.779 52.037 0.176 0.000 0.728 834 A CB 2.180 21.311 19.000 0.219 0.000 1.317 834 A HN 1.355 nan 8.150 nan 0.000 0.414 835 V N -0.165 119.735 119.914 -0.024 0.000 2.769 835 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 835 V C 0.712 176.431 176.094 -0.625 0.000 1.058 835 V CA 0.711 62.820 62.300 -0.318 0.000 0.952 835 V CB 1.582 33.256 31.823 -0.249 0.000 1.019 835 V HN 1.903 nan 8.190 nan 0.000 0.445 836 G N 1.185 109.259 108.800 -1.211 0.000 2.323 836 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 836 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 836 G C -1.579 172.767 174.900 -0.923 0.000 1.278 836 G CA 0.231 44.716 45.100 -1.026 0.000 0.860 836 G HN 0.995 nan 8.290 nan 0.000 0.504 837 C N -1.065 118.089 119.300 -0.243 0.000 3.171 837 C HA 0.979 5.439 4.460 -0.000 0.000 0.308 837 C C -1.275 173.832 174.990 0.195 0.000 1.334 837 C CA -0.293 58.726 59.018 0.001 0.000 1.473 837 C CB 1.107 28.791 27.740 -0.093 0.000 1.866 837 C HN 1.134 nan 8.230 nan 0.000 0.465 841 K N 1.441 121.774 120.400 -0.111 0.000 2.284 841 K HA 0.496 4.816 4.320 -0.000 0.000 0.287 841 K C 0.488 176.883 176.600 -0.342 0.000 1.081 841 K CA 0.420 56.609 56.287 -0.163 0.000 0.910 841 K CB 0.528 32.966 32.500 -0.103 0.000 1.088 841 K HN 1.029 nan 8.250 nan 0.000 0.478 842 G N 2.371 110.870 108.800 -0.502 0.000 2.531 842 G HA2 0.109 4.069 3.960 -0.000 0.000 0.313 842 G HA3 0.109 4.069 3.960 -0.000 0.000 0.313 842 G C -1.000 173.676 174.900 -0.373 0.000 1.238 842 G CA -0.478 44.099 45.100 -0.872 0.000 0.994 842 G HN 0.644 nan 8.290 nan 0.000 0.493 843 E N -0.487 119.550 120.200 -0.272 0.000 2.129 843 E HA 0.450 4.800 4.350 -0.000 0.000 0.283 843 E C 1.105 177.688 176.600 -0.029 0.000 1.080 843 E CA 0.783 57.123 56.400 -0.100 0.000 0.867 843 E CB 0.161 29.832 29.700 -0.048 0.000 1.056 843 E HN 1.135 nan 8.360 nan 0.000 0.404 844 G N 4.059 112.843 108.800 -0.027 0.000 2.253 844 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 844 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 844 G C 0.097 175.007 174.900 0.016 0.000 0.998 844 G CA 0.731 45.833 45.100 0.003 0.000 0.621 844 G HN 0.722 nan 8.290 nan 0.000 0.524 845 K N -0.693 119.719 120.400 0.021 0.000 2.507 845 K HA 0.743 5.063 4.320 -0.000 0.000 0.284 845 K C -1.067 175.555 176.600 0.036 0.000 1.038 845 K CA -0.522 55.797 56.287 0.053 0.000 0.903 845 K CB 1.282 33.850 32.500 0.114 0.000 1.531 845 K HN 0.546 nan 8.250 nan 0.000 0.430 846 V N 1.570 121.536 119.914 0.087 0.000 2.435 846 V HA 0.458 4.578 4.120 -0.000 0.000 0.290 846 V C -0.175 176.094 176.094 0.292 0.000 1.030 846 V CA -0.745 61.605 62.300 0.084 0.000 0.881 846 V CB 0.814 32.664 31.823 0.045 0.000 0.983 846 V HN 0.565 nan 8.190 nan 0.000 0.445 847 F N 2.997 122.941 119.950 -0.011 0.000 2.384 847 F HA 0.628 5.155 4.527 -0.000 0.000 0.338 847 F C 0.162 175.951 175.800 -0.020 0.000 1.103 847 F CA -0.796 57.196 58.000 -0.014 0.000 1.157 847 F CB 1.788 40.781 39.000 -0.011 0.000 1.167 847 F HN 0.210 nan 8.300 nan 0.000 0.529 848 V N 2.926 122.923 119.914 0.140 0.000 3.040 848 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 848 V C -0.725 175.386 176.094 0.029 0.000 1.115 848 V CA -0.841 61.496 62.300 0.060 0.000 0.998 848 V CB 2.461 34.296 31.823 0.021 0.000 1.042 848 V HN 0.465 nan 8.190 nan 0.000 0.433 849 V N 1.652 121.584 119.914 0.030 0.000 2.737 849 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 849 V C -0.284 175.873 176.094 0.105 0.000 1.163 849 V CA -0.209 62.117 62.300 0.043 0.000 0.925 849 V CB 2.526 34.366 31.823 0.028 0.000 1.037 849 V HN 1.136 nan 8.190 nan 0.000 0.433 850 T N 2.438 117.039 114.554 0.077 0.000 2.918 850 T HA 0.949 5.299 4.350 -0.000 0.000 0.286 850 T C -0.834 173.962 174.700 0.160 0.000 1.026 850 T CA -0.627 61.489 62.100 0.027 0.000 1.031 850 T CB 1.922 70.715 68.868 -0.125 0.000 1.046 850 T HN 0.984 nan 8.240 nan 0.000 0.479 851 F N -1.231 118.680 119.950 -0.065 0.000 2.650 851 F HA 0.786 5.313 4.527 -0.000 0.000 0.310 851 F C -0.732 175.061 175.800 -0.012 0.000 1.112 851 F CA -1.062 56.915 58.000 -0.038 0.000 0.986 851 F CB 1.421 40.395 39.000 -0.044 0.000 1.285 851 F HN 0.744 nan 8.300 nan 0.000 0.440 852 S N 0.536 116.293 115.700 0.095 0.000 2.600 852 S HA 0.792 5.262 4.470 -0.000 0.000 0.300 852 S C 0.214 174.900 174.600 0.143 0.000 1.087 852 S CA 0.034 58.276 58.200 0.070 0.000 0.965 852 S CB 1.613 64.874 63.200 0.102 0.000 1.089 852 S HN 1.279 nan 8.310 nan 0.000 0.496 853 G N 1.372 110.255 108.800 0.137 0.000 2.797 853 G HA2 0.236 4.196 3.960 -0.000 0.000 0.209 853 G HA3 0.236 4.196 3.960 -0.000 0.000 0.209 853 G C -0.034 174.940 174.900 0.122 0.000 1.080 853 G CA -0.110 45.068 45.100 0.129 0.000 0.897 853 G HN 0.526 nan 8.290 nan 0.000 0.641 854 Q N 0.173 120.073 119.800 0.166 0.000 2.576 854 Q HA 0.318 4.658 4.340 -0.000 0.000 0.249 854 Q C 1.220 177.307 176.000 0.146 0.000 1.041 854 Q CA -0.543 55.369 55.803 0.182 0.000 0.928 854 Q CB 1.231 30.156 28.738 0.312 0.000 1.302 854 Q HN 0.334 nan 8.270 nan 0.000 0.504 855 K N -0.275 120.122 120.400 -0.005 0.000 2.077 855 K HA -0.192 4.127 4.320 -0.000 0.000 0.213 855 K C 0.032 176.571 176.600 -0.102 0.000 1.051 855 K CA 1.539 57.742 56.287 -0.141 0.000 0.929 855 K CB -0.984 31.324 32.500 -0.320 0.000 0.715 855 K HN 0.342 nan 8.250 nan 0.000 0.451 856 Y N 2.521 122.848 120.300 0.045 0.000 2.993 856 Y HA -0.140 4.410 4.550 -0.000 0.000 0.340 856 Y C 0.643 176.618 175.900 0.126 0.000 1.273 856 Y CA -0.039 58.130 58.100 0.114 0.000 1.545 856 Y CB -0.063 38.523 38.460 0.210 0.000 1.275 856 Y HN 0.223 nan 8.280 nan 0.000 0.617 857 D N 2.331 122.913 120.400 0.303 0.000 2.280 857 D HA 0.290 4.930 4.640 -0.000 0.000 0.243 857 D C 0.688 177.054 176.300 0.111 0.000 1.129 857 D CA 0.181 54.284 54.000 0.171 0.000 0.848 857 D CB 1.586 42.462 40.800 0.126 0.000 1.107 857 D HN 0.704 nan 8.370 nan 0.000 0.471 858 A N 5.732 128.577 122.820 0.042 0.000 1.903 858 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 858 A C 2.116 179.647 177.584 -0.088 0.000 1.191 858 A CA 1.356 53.367 52.037 -0.042 0.000 0.638 858 A CB -0.358 18.638 19.000 -0.007 0.000 0.823 858 A HN 0.774 nan 8.150 nan 0.000 0.451 859 R N -0.638 119.838 120.500 -0.040 0.000 2.139 859 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 859 R C 2.058 178.309 176.300 -0.082 0.000 1.145 859 R CA 1.458 57.529 56.100 -0.048 0.000 0.976 859 R CB -0.313 29.978 30.300 -0.015 0.000 0.866 859 R HN 0.593 nan 8.270 nan 0.000 0.449 860 E N 0.874 121.028 120.200 -0.076 0.000 2.001 860 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 860 E C 1.955 178.275 176.600 -0.467 0.000 0.994 860 E CA 0.542 56.879 56.400 -0.104 0.000 0.815 860 E CB -0.668 29.146 29.700 0.189 0.000 0.770 860 E HN 0.185 nan 8.360 nan 0.000 0.453 861 L N 1.636 122.291 121.223 -0.946 0.000 2.351 861 L HA -0.151 4.189 4.340 -0.000 0.000 0.220 861 L C 2.129 178.682 176.870 -0.529 0.000 1.127 861 L CA 1.175 55.309 54.840 -1.176 0.000 0.786 861 L CB -0.508 40.966 42.059 -0.974 0.000 0.914 861 L HN 0.138 nan 8.230 nan 0.000 0.443 862 L N -0.430 120.593 121.223 -0.334 0.000 2.127 862 L HA -0.110 4.229 4.340 -0.000 0.000 0.203 862 L C 2.735 179.515 176.870 -0.151 0.000 1.080 862 L CA 0.876 55.599 54.840 -0.194 0.000 0.768 862 L CB -0.262 41.721 42.059 -0.127 0.000 0.924 862 L HN 0.104 nan 8.230 nan 0.000 0.444 863 R N -0.459 119.959 120.500 -0.138 0.000 2.148 863 R HA -0.165 4.175 4.340 -0.000 0.000 0.223 863 R C 2.046 178.296 176.300 -0.083 0.000 1.088 863 R CA 1.109 57.159 56.100 -0.084 0.000 0.985 863 R CB -0.035 30.235 30.300 -0.050 0.000 0.880 863 R HN 0.385 nan 8.270 nan 0.000 0.451 864 E N 1.415 121.534 120.200 -0.135 0.000 2.012 864 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 864 E C 1.713 178.266 176.600 -0.078 0.000 1.007 864 E CA 1.636 57.977 56.400 -0.098 0.000 0.816 864 E CB -0.160 29.430 29.700 -0.183 0.000 0.762 864 E HN 0.309 nan 8.360 nan 0.000 0.451 865 I N -0.980 119.522 120.570 -0.113 0.000 3.291 865 I HA 0.116 4.286 4.170 -0.000 0.000 0.279 865 I C 1.751 177.833 176.117 -0.060 0.000 1.294 865 I CA 1.484 62.735 61.300 -0.082 0.000 1.428 865 I CB -1.172 36.767 38.000 -0.100 0.000 1.070 865 I HN 0.180 nan 8.210 nan 0.000 0.478 866 G N 1.509 110.271 108.800 -0.063 0.000 2.408 866 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 866 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 866 G C 1.861 176.744 174.900 -0.027 0.000 1.150 866 G CA 0.431 45.505 45.100 -0.043 0.000 0.776 866 G HN 0.455 nan 8.290 nan 0.000 0.542 867 R N -0.238 120.247 120.500 -0.025 0.000 2.275 867 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 867 R C 2.135 178.428 176.300 -0.011 0.000 0.989 867 R CA 0.207 56.299 56.100 -0.013 0.000 1.016 867 R CB 0.093 30.389 30.300 -0.007 0.000 0.918 867 R HN 0.281 nan 8.270 nan 0.000 0.473 868 V N 0.080 119.984 119.914 -0.018 0.000 2.283 868 V HA -0.019 4.101 4.120 -0.000 0.000 0.239 868 V C 1.939 178.024 176.094 -0.014 0.000 1.035 868 V CA 1.861 64.151 62.300 -0.016 0.000 1.018 868 V CB -0.298 31.511 31.823 -0.024 0.000 0.658 868 V HN 0.398 nan 8.190 nan 0.000 0.459 869 A N -1.353 121.457 122.820 -0.018 0.000 2.278 869 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 869 A C 0.558 178.138 177.584 -0.006 0.000 1.213 869 A CA -0.072 51.958 52.037 -0.012 0.000 0.840 869 A CB -0.315 18.677 19.000 -0.013 0.000 0.866 869 A HN 0.467 nan 8.150 nan 0.000 0.489 870 K N -0.893 119.503 120.400 -0.008 0.000 6.228 870 K HA -0.127 4.193 4.320 -0.000 0.000 0.581 870 K C 0.093 176.692 176.600 -0.001 0.000 1.437 870 K CA 0.944 57.229 56.287 -0.004 0.000 1.549 870 K CB -1.781 30.718 32.500 -0.001 0.000 1.807 870 K HN 1.119 nan 8.250 nan 0.000 0.358 871 G N -0.187 108.609 108.800 -0.006 0.000 2.488 871 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 871 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 871 G C -1.528 173.365 174.900 -0.012 0.000 1.339 871 G CA 0.124 45.222 45.100 -0.004 0.000 0.803 871 G HN 0.434 nan 8.290 nan 0.000 0.482 872 S N -2.032 113.659 115.700 -0.015 0.000 2.632 872 S HA 0.941 5.411 4.470 -0.000 0.000 0.289 872 S C -0.048 174.534 174.600 -0.031 0.000 1.115 872 S CA 0.437 58.624 58.200 -0.022 0.000 0.889 872 S CB 1.691 64.880 63.200 -0.018 0.000 1.116 872 S HN 2.115 nan 8.310 nan 0.000 0.486 873 G N -0.277 108.502 108.800 -0.034 0.000 2.600 873 G HA2 0.736 4.696 3.960 -0.000 0.000 0.293 873 G HA3 0.736 4.696 3.960 -0.000 0.000 0.293 873 G C -0.564 174.313 174.900 -0.038 0.000 1.408 873 G CA -0.131 44.944 45.100 -0.042 0.000 0.782 873 G HN 1.249 nan 8.290 nan 0.000 0.482 874 G N -2.363 106.413 108.800 -0.041 0.000 2.623 874 G HA2 0.975 4.935 3.960 -0.000 0.000 0.290 874 G HA3 0.975 4.935 3.960 -0.000 0.000 0.290 874 G C -0.141 174.740 174.900 -0.031 0.000 1.437 874 G CA 0.567 45.647 45.100 -0.033 0.000 0.798 874 G HN 2.191 nan 8.290 nan 0.000 0.488 875 G N -0.915 107.871 108.800 -0.022 0.000 2.403 875 G HA2 0.402 4.361 3.960 -0.000 0.000 0.223 875 G HA3 0.402 4.361 3.960 -0.000 0.000 0.223 875 G C -0.718 174.178 174.900 -0.006 0.000 1.287 875 G CA -0.505 44.585 45.100 -0.016 0.000 0.982 875 G HN 0.725 nan 8.290 nan 0.000 0.471 876 R N -0.140 120.361 120.500 0.002 0.000 2.893 876 R HA 0.468 4.808 4.340 -0.000 0.000 0.223 876 R C 1.339 177.649 176.300 0.018 0.000 1.433 876 R CA -0.307 55.799 56.100 0.010 0.000 1.063 876 R CB 0.502 30.810 30.300 0.013 0.000 1.758 876 R HN 0.566 nan 8.270 nan 0.000 0.524 877 K N 0.783 121.198 120.400 0.026 0.000 2.459 877 K HA -0.040 4.279 4.320 -0.000 0.000 0.193 877 K C -0.072 176.559 176.600 0.052 0.000 1.030 877 K CA 1.218 57.528 56.287 0.037 0.000 1.026 877 K CB 0.257 32.777 32.500 0.034 0.000 0.809 877 K HN 0.598 nan 8.250 nan 0.000 0.504 878 D N -0.135 120.295 120.400 0.051 0.000 2.486 878 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 878 D C 0.072 176.424 176.300 0.087 0.000 1.146 878 D CA -0.232 53.811 54.000 0.073 0.000 0.821 878 D CB 0.518 41.363 40.800 0.075 0.000 1.201 878 D HN -0.031 nan 8.370 nan 0.000 0.525 879 V N 0.452 120.402 119.914 0.060 0.000 2.932 879 V HA 0.805 4.925 4.120 -0.000 0.000 0.307 879 V C -1.069 175.041 176.094 0.026 0.000 1.147 879 V CA -0.791 61.547 62.300 0.064 0.000 0.951 879 V CB 1.907 33.760 31.823 0.049 0.000 1.031 879 V HN 0.470 nan 8.190 nan 0.000 0.426 880 A N 3.492 126.324 122.820 0.020 0.000 2.589 880 A HA 0.926 5.246 4.320 -0.000 0.000 0.296 880 A C -1.437 176.136 177.584 -0.019 0.000 1.062 880 A CA -0.621 51.410 52.037 -0.010 0.000 0.686 880 A CB 2.199 21.183 19.000 -0.027 0.000 1.282 880 A HN 0.712 nan 8.150 nan 0.000 0.404 881 Q N -0.389 119.387 119.800 -0.040 0.000 2.495 881 Q HA 0.883 5.223 4.340 -0.000 0.000 0.283 881 Q C -0.011 175.947 176.000 -0.070 0.000 1.097 881 Q CA 0.031 55.798 55.803 -0.060 0.000 0.836 881 Q CB 2.202 30.886 28.738 -0.090 0.000 1.426 881 Q HN 1.971 nan 8.270 nan 0.000 0.459 882 G N -0.971 107.776 108.800 -0.088 0.000 2.386 882 G HA2 0.527 4.487 3.960 -0.000 0.000 0.302 882 G HA3 0.527 4.487 3.960 -0.000 0.000 0.302 882 G C -1.646 173.221 174.900 -0.054 0.000 1.629 882 G CA -0.293 44.761 45.100 -0.076 0.000 0.917 882 G HN 0.650 nan 8.290 nan 0.000 0.676 883 A N -0.191 122.603 122.820 -0.042 0.000 2.287 883 A HA 0.975 5.295 4.320 -0.000 0.000 0.273 883 A C 0.133 177.741 177.584 0.041 0.000 1.091 883 A CA -0.330 51.725 52.037 0.030 0.000 0.817 883 A CB 1.360 20.379 19.000 0.032 0.000 1.069 883 A HN 1.862 nan 8.150 nan 0.000 0.492 884 V N -0.669 119.288 119.914 0.072 0.000 3.258 884 V HA 0.266 4.386 4.120 -0.000 0.000 0.299 884 V C 0.454 176.575 176.094 0.045 0.000 1.376 884 V CA -0.122 62.204 62.300 0.042 0.000 1.063 884 V CB 1.964 33.805 31.823 0.030 0.000 1.103 884 V HN 1.112 nan 8.190 nan 0.000 0.451 885 Q N 0.372 120.187 119.800 0.025 0.000 2.462 885 Q HA 0.210 4.550 4.340 -0.000 0.000 0.224 885 Q C 0.660 176.666 176.000 0.010 0.000 0.911 885 Q CA -0.021 55.793 55.803 0.019 0.000 0.925 885 Q CB 0.636 29.382 28.738 0.013 0.000 1.063 885 Q HN 0.605 nan 8.270 nan 0.000 0.572 886 Q N 1.595 121.399 119.800 0.006 0.000 2.256 886 Q HA 0.393 4.733 4.340 -0.000 0.000 0.254 886 Q C -1.383 174.616 176.000 -0.002 0.000 0.916 886 Q CA -0.316 55.487 55.803 -0.000 0.000 0.932 886 Q CB 1.427 30.163 28.738 -0.003 0.000 1.207 886 Q HN 0.395 nan 8.270 nan 0.000 0.426 887 L N 5.692 126.912 121.223 -0.006 0.000 2.292 887 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 887 L C -1.138 175.725 176.870 -0.012 0.000 1.065 887 L CA -0.675 54.160 54.840 -0.008 0.000 0.806 887 L CB 0.584 42.636 42.059 -0.012 0.000 1.175 887 L HN 0.726 nan 8.230 nan 0.000 0.431 888 L N 3.955 125.169 121.223 -0.016 0.000 2.322 888 L HA 0.370 4.710 4.340 -0.000 0.000 0.279 888 L C 0.180 177.034 176.870 -0.025 0.000 1.036 888 L CA -0.770 54.056 54.840 -0.023 0.000 0.807 888 L CB 1.458 43.498 42.059 -0.031 0.000 1.226 888 L HN 0.595 nan 8.230 nan 0.000 0.433 889 D N 2.121 122.506 120.400 -0.026 0.000 2.423 889 D HA -0.056 4.584 4.640 -0.000 0.000 0.238 889 D C 1.114 177.391 176.300 -0.039 0.000 1.142 889 D CA -0.010 53.974 54.000 -0.026 0.000 0.884 889 D CB 1.212 41.998 40.800 -0.024 0.000 1.199 889 D HN 0.564 nan 8.370 nan 0.000 0.438 890 R N 2.281 122.759 120.500 -0.036 0.000 2.103 890 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 890 R C 1.643 177.896 176.300 -0.078 0.000 1.142 890 R CA 1.954 58.023 56.100 -0.051 0.000 0.960 890 R CB -0.067 30.210 30.300 -0.038 0.000 0.858 890 R HN 0.446 nan 8.270 nan 0.000 0.439 891 E N 0.780 120.941 120.200 -0.066 0.000 2.017 891 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 891 E C 0.033 176.577 176.600 -0.094 0.000 0.997 891 E CA 1.475 57.828 56.400 -0.079 0.000 0.804 891 E CB -0.132 29.540 29.700 -0.047 0.000 0.757 891 E HN 0.425 nan 8.360 nan 0.000 0.448 895 D N 0.980 121.214 120.400 -0.276 0.000 2.165 895 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 895 D C 1.715 177.982 176.300 -0.054 0.000 0.983 895 D CA 1.656 55.581 54.000 -0.124 0.000 0.881 895 D CB 0.466 41.232 40.800 -0.056 0.000 1.028 895 D HN 0.008 nan 8.370 nan 0.000 0.457 896 V N 1.988 121.864 119.914 -0.063 0.000 2.794 896 V HA -0.201 3.919 4.120 -0.000 0.000 0.260 896 V C 2.535 178.615 176.094 -0.023 0.000 1.103 896 V CA 1.077 63.358 62.300 -0.032 0.000 1.125 896 V CB -0.505 31.284 31.823 -0.058 0.000 0.702 896 V HN 0.349 nan 8.190 nan 0.000 0.494 897 I N -1.428 119.092 120.570 -0.083 0.000 2.494 897 I HA -0.083 4.086 4.170 -0.000 0.000 0.250 897 I C 2.071 178.208 176.117 0.032 0.000 1.112 897 I CA 1.159 62.414 61.300 -0.075 0.000 1.438 897 I CB 0.023 37.907 38.000 -0.194 0.000 1.111 897 I HN 0.197 nan 8.210 nan 0.000 0.431 898 F N 1.142 120.968 119.950 -0.206 0.000 2.604 898 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 898 F C 2.421 178.168 175.800 -0.088 0.000 1.131 898 F CA 0.747 58.593 58.000 -0.257 0.000 1.457 898 F CB -0.866 38.141 39.000 0.011 0.000 1.095 898 F HN 0.105 nan 8.300 nan 0.000 0.574 899 R N -1.418 119.176 120.500 0.157 0.000 2.280 899 R HA -0.013 4.327 4.340 -0.000 0.000 0.195 899 R C 1.779 178.153 176.300 0.124 0.000 0.935 899 R CA 0.314 56.491 56.100 0.128 0.000 1.033 899 R CB -0.140 30.224 30.300 0.107 0.000 0.964 899 R HN 0.176 nan 8.270 nan 0.000 0.489 900 F N -0.254 119.656 119.950 -0.065 0.000 2.559 900 F HA 0.217 4.744 4.527 -0.000 0.000 0.286 900 F C 1.175 176.914 175.800 -0.101 0.000 1.108 900 F CA 0.346 58.303 58.000 -0.072 0.000 1.436 900 F CB 0.154 39.090 39.000 -0.106 0.000 1.130 900 F HN -0.112 nan 8.300 nan 0.000 0.584 901 L N -0.579 120.463 121.223 -0.301 0.000 1.950 901 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 901 L C 2.733 179.546 176.870 -0.095 0.000 1.079 901 L CA 1.675 56.205 54.840 -0.518 0.000 0.754 901 L CB -1.297 40.024 42.059 -1.231 0.000 0.889 901 L HN 0.170 nan 8.230 nan 0.000 0.433 902 S N -0.632 115.158 115.700 0.150 0.000 2.372 902 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 902 S C 1.129 175.785 174.600 0.092 0.000 1.044 902 S CA 1.118 59.497 58.200 0.299 0.000 1.050 902 S CB -0.333 63.065 63.200 0.329 0.000 0.901 902 S HN 0.394 nan 8.310 nan 0.000 0.447 903 E N 0.000 120.214 120.200 0.023 0.000 2.725 903 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 903 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 903 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 903 E HN 0.000 nan 8.360 nan 0.000 0.440