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_H 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 IFRFLSEHEG 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 1.824 122.022 120.200 -0.004 0.000 2.368 738 E HA 0.548 4.898 4.350 -0.000 0.000 0.188 738 E C 1.901 178.498 176.600 -0.005 0.000 1.061 738 E CA 0.522 56.920 56.400 -0.004 0.000 0.933 738 E CB 0.796 30.494 29.700 -0.004 0.000 1.091 738 E HN 0.452 nan 8.360 nan 0.000 0.458 739 A N 2.230 125.048 122.820 -0.004 0.000 1.906 739 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 739 A C 2.501 180.082 177.584 -0.005 0.000 1.282 739 A CA 2.810 54.844 52.037 -0.005 0.000 0.675 739 A CB -0.982 18.015 19.000 -0.005 0.000 0.838 739 A HN 0.507 nan 8.150 nan 0.000 0.469 740 A N -0.816 122.001 122.820 -0.005 0.000 1.872 740 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 740 A C 2.175 179.755 177.584 -0.006 0.000 1.187 740 A CA 1.357 53.390 52.037 -0.006 0.000 0.614 740 A CB -0.594 18.403 19.000 -0.006 0.000 0.826 740 A HN 0.529 nan 8.150 nan 0.000 0.442 741 I N -0.111 120.456 120.570 -0.006 0.000 2.091 741 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 741 I C 2.575 178.688 176.117 -0.006 0.000 1.061 741 I CA 1.951 63.248 61.300 -0.006 0.000 1.317 741 I CB -0.624 37.373 38.000 -0.005 0.000 1.031 741 I HN 0.459 nan 8.210 nan 0.000 0.401 742 E N 0.878 121.075 120.200 -0.006 0.000 2.070 742 E HA -0.283 4.066 4.350 -0.000 0.000 0.197 742 E C 2.277 178.873 176.600 -0.007 0.000 1.004 742 E CA 1.475 57.871 56.400 -0.006 0.000 0.805 742 E CB -0.272 29.424 29.700 -0.006 0.000 0.744 742 E HN 0.560 nan 8.360 nan 0.000 0.451 743 A N 1.223 124.039 122.820 -0.007 0.000 1.842 743 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 743 A C 2.593 180.171 177.584 -0.009 0.000 1.206 743 A CA 1.999 54.031 52.037 -0.008 0.000 0.630 743 A CB -1.140 17.855 19.000 -0.008 0.000 0.839 743 A HN 0.138 nan 8.150 nan 0.000 0.447 744 V N 0.470 120.378 119.914 -0.009 0.000 2.278 744 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 744 V C 2.425 178.513 176.094 -0.010 0.000 1.062 744 V CA 2.470 64.765 62.300 -0.010 0.000 1.038 744 V CB -1.075 30.743 31.823 -0.009 0.000 0.646 744 V HN 0.639 nan 8.190 nan 0.000 0.447 745 E N -0.258 119.936 120.200 -0.009 0.000 2.204 745 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 745 E C 1.318 177.912 176.600 -0.010 0.000 0.990 745 E CA 0.620 57.015 56.400 -0.009 0.000 0.821 745 E CB 0.003 29.698 29.700 -0.008 0.000 0.750 745 E HN 0.672 nan 8.360 nan 0.000 0.477 749 R N 1.625 122.116 120.500 -0.014 0.000 2.075 749 R HA 0.115 4.455 4.340 -0.000 0.000 0.226 749 R C 2.181 178.471 176.300 -0.017 0.000 1.114 749 R CA 0.778 56.869 56.100 -0.014 0.000 0.972 749 R CB -0.148 30.144 30.300 -0.012 0.000 0.869 749 R HN 0.161 nan 8.270 nan 0.000 0.437 750 L N 0.756 121.969 121.223 -0.017 0.000 1.970 750 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 750 L C 2.586 179.442 176.870 -0.024 0.000 1.071 750 L CA 1.198 56.026 54.840 -0.020 0.000 0.751 750 L CB -0.638 41.409 42.059 -0.020 0.000 0.889 750 L HN 0.187 nan 8.230 nan 0.000 0.432 751 L N -0.064 121.145 121.223 -0.024 0.000 2.127 751 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 751 L C 2.630 179.482 176.870 -0.029 0.000 1.089 751 L CA 1.606 56.429 54.840 -0.028 0.000 0.757 751 L CB -0.416 41.628 42.059 -0.026 0.000 0.899 751 L HN 0.077 nan 8.230 nan 0.000 0.434 752 R N -0.810 119.675 120.500 -0.025 0.000 2.090 752 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 752 R C 2.234 178.518 176.300 -0.027 0.000 1.110 752 R CA 0.939 57.025 56.100 -0.025 0.000 0.973 752 R CB -0.083 30.205 30.300 -0.019 0.000 0.869 752 R HN 0.379 nan 8.270 nan 0.000 0.440 753 E N 0.111 120.296 120.200 -0.025 0.000 2.015 753 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 753 E C 1.916 178.497 176.600 -0.032 0.000 0.991 753 E CA 1.397 57.782 56.400 -0.025 0.000 0.802 753 E CB -0.388 29.299 29.700 -0.021 0.000 0.759 753 E HN 0.377 nan 8.360 nan 0.000 0.447 754 A N 1.125 123.923 122.820 -0.036 0.000 1.859 754 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 754 A C 2.400 179.948 177.584 -0.060 0.000 1.198 754 A CA 2.514 54.523 52.037 -0.047 0.000 0.629 754 A CB -1.042 17.930 19.000 -0.047 0.000 0.830 754 A HN 0.294 nan 8.150 nan 0.000 0.446 755 S N -0.280 115.386 115.700 -0.057 0.000 2.462 755 S HA -0.163 4.307 4.470 -0.000 0.000 0.243 755 S C 2.089 176.652 174.600 -0.062 0.000 1.003 755 S CA 2.082 60.244 58.200 -0.065 0.000 0.970 755 S CB -0.556 62.614 63.200 -0.051 0.000 0.762 755 S HN 0.907 nan 8.310 nan 0.000 0.510 756 S N 1.832 117.502 115.700 -0.049 0.000 2.404 756 S HA 0.019 4.489 4.470 -0.000 0.000 0.223 756 S C 1.985 176.558 174.600 -0.044 0.000 1.040 756 S CA 0.581 58.757 58.200 -0.041 0.000 0.957 756 S CB -0.971 62.212 63.200 -0.028 0.000 0.826 756 S HN 0.757 nan 8.310 nan 0.000 0.491 757 I N -0.549 119.994 120.570 -0.045 0.000 2.286 757 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 757 I C 2.231 178.310 176.117 -0.063 0.000 1.115 757 I CA 1.134 62.411 61.300 -0.039 0.000 1.392 757 I CB -0.570 37.413 38.000 -0.029 0.000 1.065 757 I HN 0.209 nan 8.210 nan 0.000 0.418 758 L N 1.715 122.871 121.223 -0.112 0.000 2.551 758 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 758 L C 0.729 177.501 176.870 -0.164 0.000 1.153 758 L CA 1.013 55.727 54.840 -0.210 0.000 0.851 758 L CB -1.177 40.708 42.059 -0.290 0.000 0.959 758 L HN 0.499 nan 8.230 nan 0.000 0.451 759 R N -0.490 119.954 120.500 -0.094 0.000 3.079 759 R HA -0.157 4.183 4.340 -0.000 0.000 0.254 759 R C -0.193 176.066 176.300 -0.068 0.000 0.900 759 R CA 0.657 56.720 56.100 -0.061 0.000 0.641 759 R CB -2.205 28.074 30.300 -0.035 0.000 1.307 759 R HN 0.310 nan 8.270 nan 0.000 0.477 760 V N -4.071 115.800 119.914 -0.072 0.000 3.089 760 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 760 V C -0.406 175.660 176.094 -0.047 0.000 1.433 760 V CA -1.029 61.234 62.300 -0.063 0.000 1.025 760 V CB 2.113 33.882 31.823 -0.090 0.000 1.077 760 V HN 0.057 nan 8.190 nan 0.000 0.478 761 E N 2.840 123.016 120.200 -0.040 0.000 2.167 761 E HA 0.405 4.755 4.350 -0.000 0.000 0.284 761 E C -1.891 174.688 176.600 -0.035 0.000 1.016 761 E CA -2.371 54.011 56.400 -0.031 0.000 0.817 761 E CB 1.765 31.452 29.700 -0.022 0.000 1.080 761 E HN 0.575 nan 8.360 nan 0.000 0.397 762 P HA -0.203 nan 4.420 nan 0.000 0.222 762 P C 0.779 178.062 177.300 -0.029 0.000 1.142 762 P CA 1.022 64.103 63.100 -0.033 0.000 0.788 762 P CB 0.439 32.122 31.700 -0.027 0.000 0.767 763 A N 0.815 123.620 122.820 -0.024 0.000 1.874 763 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 763 A C 2.100 179.671 177.584 -0.021 0.000 1.189 763 A CA 1.163 53.188 52.037 -0.020 0.000 0.615 763 A CB -0.732 18.259 19.000 -0.016 0.000 0.830 763 A HN 0.147 nan 8.150 nan 0.000 0.443 764 K N -0.288 120.098 120.400 -0.023 0.000 2.487 764 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 764 K C 1.434 178.014 176.600 -0.034 0.000 1.027 764 K CA 0.007 56.280 56.287 -0.023 0.000 1.054 764 K CB -0.090 32.398 32.500 -0.019 0.000 0.824 764 K HN 0.348 nan 8.250 nan 0.000 0.510 765 L N 2.215 123.412 121.223 -0.043 0.000 1.978 765 L HA -0.183 4.157 4.340 -0.000 0.000 0.218 765 L C -1.186 175.654 176.870 -0.051 0.000 1.075 765 L CA 2.150 56.954 54.840 -0.059 0.000 0.767 765 L CB -0.924 41.101 42.059 -0.057 0.000 0.890 765 L HN 0.046 nan 8.230 nan 0.000 0.434 766 P HA -0.282 nan 4.420 nan 0.000 0.214 766 P C 1.482 178.774 177.300 -0.013 0.000 1.172 766 P CA 2.153 65.236 63.100 -0.028 0.000 0.925 766 P CB -0.190 31.496 31.700 -0.023 0.000 0.793 767 K N -0.616 119.781 120.400 -0.004 0.000 2.001 767 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 767 K C 2.019 178.637 176.600 0.029 0.000 1.050 767 K CA 2.971 59.268 56.287 0.017 0.000 0.934 767 K CB -1.172 31.337 32.500 0.016 0.000 0.718 767 K HN 0.198 nan 8.250 nan 0.000 0.443 768 T N -1.429 113.123 114.554 -0.003 0.000 2.822 768 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 768 T C 1.937 176.605 174.700 -0.053 0.000 1.064 768 T CA 1.528 63.609 62.100 -0.030 0.000 1.131 768 T CB -0.395 68.405 68.868 -0.113 0.000 0.858 768 T HN 0.103 nan 8.240 nan 0.000 0.483 769 V N 1.232 121.124 119.914 -0.036 0.000 2.599 769 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 769 V C 2.734 178.901 176.094 0.122 0.000 1.046 769 V CA 1.574 63.876 62.300 0.003 0.000 1.065 769 V CB 0.095 31.895 31.823 -0.038 0.000 0.703 769 V HN 0.505 nan 8.190 nan 0.000 0.464 770 E N 1.406 121.657 120.200 0.084 0.000 2.038 770 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 770 E C 2.269 178.986 176.600 0.195 0.000 1.000 770 E CA 2.122 58.584 56.400 0.104 0.000 0.803 770 E CB -0.450 29.283 29.700 0.055 0.000 0.750 770 E HN 0.454 nan 8.360 nan 0.000 0.448 771 R N -1.353 119.261 120.500 0.190 0.000 2.091 771 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 771 R C 2.179 178.668 176.300 0.316 0.000 1.136 771 R CA 1.653 57.887 56.100 0.224 0.000 0.959 771 R CB -0.498 29.928 30.300 0.210 0.000 0.856 771 R HN 0.234 nan 8.270 nan 0.000 0.437 772 F N -0.197 119.813 119.950 0.099 0.000 2.146 772 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 772 F C 1.941 177.829 175.800 0.147 0.000 1.096 772 F CA 1.048 59.109 58.000 0.102 0.000 1.275 772 F CB -0.718 38.324 39.000 0.069 0.000 1.008 772 F HN 0.018 nan 8.300 nan 0.000 0.480 773 F N 0.780 120.847 119.950 0.195 0.000 2.250 773 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 773 F C 2.333 178.246 175.800 0.189 0.000 1.077 773 F CA 1.747 59.813 58.000 0.109 0.000 1.348 773 F CB -0.325 38.694 39.000 0.030 0.000 1.040 773 F HN 0.053 nan 8.300 nan 0.000 0.509 774 E N 0.250 120.615 120.200 0.275 0.000 2.016 774 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 774 E C 2.005 178.638 176.600 0.056 0.000 0.985 774 E CA 1.281 57.780 56.400 0.165 0.000 0.802 774 E CB -0.226 29.568 29.700 0.157 0.000 0.762 774 E HN 0.483 nan 8.360 nan 0.000 0.448 775 E N -0.401 119.812 120.200 0.022 0.000 2.394 775 E HA -0.230 4.119 4.350 -0.000 0.000 0.202 775 E C 1.397 177.969 176.600 -0.047 0.000 1.029 775 E CA 0.825 57.186 56.400 -0.065 0.000 0.855 775 E CB -0.139 29.442 29.700 -0.197 0.000 0.770 775 E HN 0.445 nan 8.360 nan 0.000 0.527 776 W N 1.553 122.707 121.300 -0.244 0.000 2.501 776 W HA -0.056 4.604 4.660 -0.000 0.000 0.309 776 W C 1.844 178.203 176.519 -0.267 0.000 1.165 776 W CA 1.148 58.328 57.345 -0.276 0.000 1.381 776 W CB 0.035 29.272 29.460 -0.371 0.000 1.142 776 W HN -0.228 nan 8.180 nan 0.000 0.509 777 K N 0.070 120.413 120.400 -0.096 0.000 2.044 777 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 777 K C 1.601 178.067 176.600 -0.223 0.000 1.049 777 K CA 1.930 58.085 56.287 -0.220 0.000 0.927 777 K CB -0.643 31.820 32.500 -0.062 0.000 0.713 777 K HN 0.130 nan 8.250 nan 0.000 0.443 778 D N 1.031 121.349 120.400 -0.137 0.000 2.123 778 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 778 D C 1.963 178.163 176.300 -0.167 0.000 0.992 778 D CA 1.370 55.298 54.000 -0.121 0.000 0.833 778 D CB -0.080 40.672 40.800 -0.080 0.000 0.954 778 D HN 0.335 nan 8.370 nan 0.000 0.455 779 Q N -0.198 119.473 119.800 -0.214 0.000 2.297 779 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 779 Q C 2.167 177.983 176.000 -0.307 0.000 0.962 779 Q CA 0.433 56.096 55.803 -0.233 0.000 0.879 779 Q CB 0.295 28.895 28.738 -0.231 0.000 0.947 779 Q HN 0.094 nan 8.270 nan 0.000 0.462 780 R N 0.870 121.115 120.500 -0.425 0.000 2.062 780 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 780 R C 1.894 178.030 176.300 -0.274 0.000 1.128 780 R CA 1.149 56.975 56.100 -0.457 0.000 0.960 780 R CB -0.099 29.820 30.300 -0.635 0.000 0.855 780 R HN 0.213 nan 8.270 nan 0.000 0.432 781 K N 0.605 120.873 120.400 -0.219 0.000 1.965 781 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 781 K C 1.994 178.518 176.600 -0.128 0.000 1.046 781 K CA 1.555 57.755 56.287 -0.145 0.000 0.944 781 K CB -0.303 32.131 32.500 -0.110 0.000 0.726 781 K HN -0.051 nan 8.250 nan 0.000 0.441 782 E N 1.403 121.529 120.200 -0.123 0.000 2.136 782 E HA -0.260 4.090 4.350 -0.000 0.000 0.208 782 E C 1.787 178.324 176.600 -0.105 0.000 1.035 782 E CA 2.176 58.514 56.400 -0.104 0.000 0.838 782 E CB -0.363 29.275 29.700 -0.104 0.000 0.748 782 E HN 0.431 nan 8.360 nan 0.000 0.459 783 I N -1.038 119.455 120.570 -0.128 0.000 2.315 783 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 783 I C 2.167 178.220 176.117 -0.107 0.000 1.117 783 I CA 1.705 62.935 61.300 -0.117 0.000 1.404 783 I CB -0.612 37.307 38.000 -0.134 0.000 1.071 783 I HN -0.030 nan 8.210 nan 0.000 0.419 784 E N 1.443 121.575 120.200 -0.114 0.000 2.077 784 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 784 E C 2.335 178.888 176.600 -0.078 0.000 0.989 784 E CA 1.430 57.772 56.400 -0.096 0.000 0.800 784 E CB -0.173 29.468 29.700 -0.099 0.000 0.746 784 E HN 0.480 nan 8.360 nan 0.000 0.452 785 R N -0.359 120.097 120.500 -0.074 0.000 2.070 785 R HA -0.047 4.292 4.340 -0.000 0.000 0.233 785 R C 2.530 178.796 176.300 -0.057 0.000 1.137 785 R CA 1.424 57.488 56.100 -0.059 0.000 0.945 785 R CB -0.543 29.724 30.300 -0.055 0.000 0.845 785 R HN 0.233 nan 8.270 nan 0.000 0.430 786 L N 0.929 122.113 121.223 -0.064 0.000 2.263 786 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 786 L C 2.218 179.048 176.870 -0.066 0.000 1.111 786 L CA 1.395 56.198 54.840 -0.062 0.000 0.773 786 L CB -0.293 41.725 42.059 -0.068 0.000 0.906 786 L HN 0.217 nan 8.230 nan 0.000 0.439 787 K N -0.754 119.602 120.400 -0.073 0.000 2.044 787 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 787 K C 2.330 178.892 176.600 -0.063 0.000 1.049 787 K CA 1.313 57.552 56.287 -0.079 0.000 0.945 787 K CB -0.096 32.355 32.500 -0.082 0.000 0.724 787 K HN 0.102 nan 8.250 nan 0.000 0.440 788 S N 1.001 116.670 115.700 -0.051 0.000 2.370 788 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 788 S C 2.114 176.698 174.600 -0.026 0.000 1.033 788 S CA 1.243 59.421 58.200 -0.037 0.000 1.011 788 S CB -0.270 62.910 63.200 -0.034 0.000 0.852 788 S HN 0.038 nan 8.310 nan 0.000 0.457 789 V N 2.081 121.978 119.914 -0.029 0.000 2.332 789 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 789 V C 2.012 178.102 176.094 -0.007 0.000 1.055 789 V CA 1.677 63.967 62.300 -0.017 0.000 1.038 789 V CB -0.701 31.109 31.823 -0.022 0.000 0.651 789 V HN 0.477 nan 8.190 nan 0.000 0.450 790 I N 0.293 120.846 120.570 -0.028 0.000 2.315 790 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 790 I C 2.625 178.747 176.117 0.008 0.000 1.117 790 I CA 1.256 62.536 61.300 -0.033 0.000 1.404 790 I CB -0.577 37.357 38.000 -0.110 0.000 1.071 790 I HN 0.277 nan 8.210 nan 0.000 0.419 791 A N 0.113 122.931 122.820 -0.003 0.000 1.933 791 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 791 A C 2.166 179.795 177.584 0.075 0.000 1.175 791 A CA 1.882 53.942 52.037 0.038 0.000 0.628 791 A CB -0.553 18.447 19.000 0.001 0.000 0.814 791 A HN 0.394 nan 8.150 nan 0.000 0.444 792 D N -0.179 120.245 120.400 0.039 0.000 2.103 792 D HA -0.076 4.563 4.640 -0.000 0.000 0.199 792 D C 2.036 178.372 176.300 0.059 0.000 0.978 792 D CA 0.995 55.013 54.000 0.031 0.000 0.829 792 D CB -0.056 40.749 40.800 0.009 0.000 0.981 792 D HN 0.404 nan 8.370 nan 0.000 0.464 793 L N -0.342 120.928 121.223 0.078 0.000 2.042 793 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 793 L C 2.495 179.469 176.870 0.174 0.000 1.076 793 L CA 1.046 55.947 54.840 0.102 0.000 0.749 793 L CB -0.435 41.685 42.059 0.102 0.000 0.893 793 L HN 0.238 nan 8.230 nan 0.000 0.432 794 W N 0.296 121.578 121.300 -0.030 0.000 2.381 794 W HA -0.135 4.525 4.660 -0.000 0.000 0.301 794 W C 2.626 179.124 176.519 -0.036 0.000 1.205 794 W CA 1.446 58.774 57.345 -0.027 0.000 1.285 794 W CB -0.495 28.950 29.460 -0.025 0.000 1.133 794 W HN 0.125 nan 8.180 nan 0.000 0.521 795 A N 0.182 123.073 122.820 0.118 0.000 1.851 795 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 795 A C 1.872 179.425 177.584 -0.053 0.000 1.195 795 A CA 2.292 54.320 52.037 -0.015 0.000 0.622 795 A CB -1.191 17.789 19.000 -0.034 0.000 0.831 795 A HN 0.217 nan 8.150 nan 0.000 0.444 796 D N 0.114 120.502 120.400 -0.020 0.000 2.154 796 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 796 D C 1.797 178.067 176.300 -0.050 0.000 1.003 796 D CA 1.787 55.772 54.000 -0.026 0.000 0.849 796 D CB -0.562 40.236 40.800 -0.003 0.000 0.942 796 D HN 0.557 nan 8.370 nan 0.000 0.446 797 I N 0.730 121.258 120.570 -0.070 0.000 2.315 797 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 797 I C 1.468 177.501 176.117 -0.141 0.000 1.125 797 I CA 0.348 61.581 61.300 -0.113 0.000 1.392 797 I CB -0.268 37.624 38.000 -0.180 0.000 1.065 797 I HN -0.025 nan 8.210 nan 0.000 0.424 801 R N 0.998 121.484 120.500 -0.024 0.000 2.320 801 R HA 0.482 4.822 4.340 -0.000 0.000 0.211 801 R C 0.292 176.591 176.300 -0.002 0.000 0.931 801 R CA 0.531 56.617 56.100 -0.023 0.000 1.071 801 R CB 0.546 30.814 30.300 -0.053 0.000 1.025 801 R HN 0.048 nan 8.270 nan 0.000 0.495 802 A N 1.066 123.896 122.820 0.016 0.000 2.304 802 A HA 0.260 4.580 4.320 -0.000 0.000 0.301 802 A C 0.042 177.672 177.584 0.076 0.000 1.132 802 A CA -0.606 51.462 52.037 0.052 0.000 0.819 802 A CB 0.651 19.688 19.000 0.062 0.000 1.094 802 A HN 0.008 nan 8.150 nan 0.000 0.492 803 E N 0.449 120.721 120.200 0.119 0.000 2.351 803 E HA 0.381 4.731 4.350 -0.000 0.000 0.255 803 E C -0.268 176.450 176.600 0.197 0.000 1.188 803 E CA -0.093 56.406 56.400 0.166 0.000 0.940 803 E CB 1.025 30.862 29.700 0.229 0.000 1.094 803 E HN 0.778 nan 8.360 nan 0.000 0.474 804 E N -0.122 120.214 120.200 0.227 0.000 2.356 804 E HA 0.521 4.870 4.350 -0.000 0.000 0.275 804 E C -1.428 175.301 176.600 0.214 0.000 0.904 804 E CA -0.844 55.663 56.400 0.179 0.000 0.757 804 E CB 1.414 31.174 29.700 0.100 0.000 1.232 804 E HN 0.267 nan 8.360 nan 0.000 0.442 805 F N 2.252 122.178 119.950 -0.039 0.000 2.496 805 F HA 0.341 4.868 4.527 -0.000 0.000 0.341 805 F C -0.888 174.874 175.800 -0.063 0.000 1.134 805 F CA -0.661 57.253 58.000 -0.145 0.000 0.968 805 F CB 1.060 39.695 39.000 -0.609 0.000 1.205 805 F HN 0.684 nan 8.300 nan 0.000 0.436 806 D N 3.941 123.945 120.400 -0.660 0.000 2.705 806 D HA -0.148 4.492 4.640 -0.000 0.000 0.240 806 D C 0.181 176.417 176.300 -0.107 0.000 1.137 806 D CA 1.804 55.563 54.000 -0.402 0.000 0.677 806 D CB -0.864 39.686 40.800 -0.417 0.000 1.049 806 D HN 1.219 nan 8.370 nan 0.000 0.427 810 V N -0.417 119.587 119.914 0.150 0.000 2.376 810 V HA 0.623 4.743 4.120 -0.000 0.000 0.287 810 V C -0.362 175.844 176.094 0.187 0.000 1.015 810 V CA -0.797 61.599 62.300 0.159 0.000 0.834 810 V CB 1.334 33.237 31.823 0.133 0.000 1.001 810 V HN 0.394 nan 8.190 nan 0.000 0.428 811 V N 3.423 123.484 119.914 0.244 0.000 2.483 811 V HA 0.958 5.078 4.120 -0.000 0.000 0.295 811 V C 0.487 176.720 176.094 0.232 0.000 1.035 811 V CA -0.001 62.438 62.300 0.230 0.000 0.896 811 V CB 1.442 33.412 31.823 0.245 0.000 0.986 811 V HN 1.407 nan 8.190 nan 0.000 0.447 812 A N 3.649 126.552 122.820 0.139 0.000 2.550 812 A HA 0.804 5.124 4.320 -0.000 0.000 0.282 812 A C -0.901 176.721 177.584 0.063 0.000 1.071 812 A CA -0.392 51.698 52.037 0.088 0.000 0.838 812 A CB 1.384 20.414 19.000 0.051 0.000 1.361 812 A HN 0.774 nan 8.150 nan 0.000 0.408 813 E N 0.371 120.611 120.200 0.068 0.000 2.449 813 E HA 0.675 5.025 4.350 -0.000 0.000 0.278 813 E C -1.498 175.135 176.600 0.056 0.000 0.992 813 E CA -0.483 55.941 56.400 0.040 0.000 0.807 813 E CB 2.375 32.080 29.700 0.009 0.000 1.350 813 E HN 0.471 nan 8.360 nan 0.000 0.462 814 V N 2.479 122.422 119.914 0.048 0.000 2.370 814 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 814 V C -0.494 175.655 176.094 0.091 0.000 1.029 814 V CA -0.552 61.786 62.300 0.064 0.000 0.870 814 V CB 1.085 32.935 31.823 0.045 0.000 0.984 814 V HN 0.496 nan 8.190 nan 0.000 0.451 815 V N 2.256 122.248 119.914 0.129 0.000 2.732 815 V HA 0.520 4.639 4.120 -0.000 0.000 0.310 815 V C 0.188 176.382 176.094 0.165 0.000 1.053 815 V CA -0.805 61.610 62.300 0.191 0.000 0.957 815 V CB 2.093 34.074 31.823 0.264 0.000 1.018 815 V HN 0.771 nan 8.190 nan 0.000 0.452 816 D N 1.994 122.503 120.400 0.182 0.000 2.639 816 D HA 0.574 5.214 4.640 -0.000 0.000 0.233 816 D C -0.197 176.152 176.300 0.082 0.000 1.161 816 D CA 0.293 54.362 54.000 0.115 0.000 1.003 816 D CB 0.686 41.547 40.800 0.102 0.000 1.034 816 D HN 0.894 nan 8.370 nan 0.000 0.514 817 A N 2.153 125.033 122.820 0.100 0.000 2.566 817 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 817 A C -0.321 177.330 177.584 0.111 0.000 1.112 817 A CA -0.873 51.204 52.037 0.067 0.000 0.707 817 A CB 1.428 20.463 19.000 0.057 0.000 1.302 817 A HN 0.401 nan 8.150 nan 0.000 0.409 821 A N 1.811 124.602 122.820 -0.049 0.000 1.873 821 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 821 A C 1.864 179.449 177.584 0.001 0.000 1.186 821 A CA 1.298 53.316 52.037 -0.032 0.000 0.616 821 A CB -0.677 18.303 19.000 -0.034 0.000 0.823 821 A HN 0.390 nan 8.150 nan 0.000 0.442 822 L N -0.653 120.579 121.223 0.016 0.000 1.990 822 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 822 L C 2.887 179.779 176.870 0.036 0.000 1.072 822 L CA 2.027 56.898 54.840 0.051 0.000 0.755 822 L CB -1.062 41.030 42.059 0.056 0.000 0.889 822 L HN 0.531 nan 8.230 nan 0.000 0.432 823 Q N -0.215 119.581 119.800 -0.007 0.000 2.181 823 Q HA -0.229 4.111 4.340 -0.000 0.000 0.205 823 Q C 2.235 178.236 176.000 0.002 0.000 0.980 823 Q CA 1.378 57.179 55.803 -0.002 0.000 0.862 823 Q CB -0.040 28.677 28.738 -0.036 0.000 0.905 823 Q HN 0.481 nan 8.270 nan 0.000 0.429 824 K N 0.520 120.916 120.400 -0.008 0.000 2.007 824 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 824 K C 2.140 178.733 176.600 -0.012 0.000 1.047 824 K CA 0.780 57.059 56.287 -0.013 0.000 0.937 824 K CB -0.162 32.325 32.500 -0.022 0.000 0.718 824 K HN 0.180 nan 8.250 nan 0.000 0.438 825 L N 0.733 121.960 121.223 0.008 0.000 2.089 825 L HA -0.270 4.069 4.340 -0.000 0.000 0.213 825 L C 2.537 179.337 176.870 -0.117 0.000 1.079 825 L CA 1.309 56.142 54.840 -0.011 0.000 0.758 825 L CB -0.551 41.545 42.059 0.061 0.000 0.891 825 L HN 0.266 nan 8.230 nan 0.000 0.433 826 A N -0.451 122.342 122.820 -0.046 0.000 1.898 826 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 826 A C 2.130 179.680 177.584 -0.056 0.000 1.181 826 A CA 1.456 53.475 52.037 -0.030 0.000 0.620 826 A CB -0.379 18.732 19.000 0.184 0.000 0.819 826 A HN 0.430 nan 8.150 nan 0.000 0.442 827 E N -0.412 119.776 120.200 -0.021 0.000 2.023 827 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 827 E C 2.354 178.924 176.600 -0.051 0.000 1.003 827 E CA 1.524 57.914 56.400 -0.017 0.000 0.809 827 E CB -0.196 29.495 29.700 -0.014 0.000 0.755 827 E HN 0.515 nan 8.360 nan 0.000 0.449 828 R N 0.630 121.088 120.500 -0.069 0.000 2.113 828 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 828 R C 2.577 178.796 176.300 -0.135 0.000 1.129 828 R CA 1.457 57.510 56.100 -0.079 0.000 0.915 828 R CB -0.693 29.570 30.300 -0.061 0.000 0.837 828 R HN 0.144 nan 8.270 nan 0.000 0.430 829 L N 0.086 121.154 121.223 -0.259 0.000 2.085 829 L HA -0.345 3.995 4.340 -0.000 0.000 0.218 829 L C 2.570 179.282 176.870 -0.265 0.000 1.080 829 L CA 1.694 56.287 54.840 -0.413 0.000 0.776 829 L CB -0.738 40.694 42.059 -1.046 0.000 0.891 829 L HN 0.423 nan 8.230 nan 0.000 0.437 830 A N -0.358 122.362 122.820 -0.166 0.000 1.898 830 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 830 A C 2.089 179.683 177.584 0.016 0.000 1.181 830 A CA 1.537 53.589 52.037 0.025 0.000 0.620 830 A CB -0.427 18.629 19.000 0.094 0.000 0.819 830 A HN 0.488 nan 8.150 nan 0.000 0.442 831 E N -0.025 120.168 120.200 -0.013 0.000 2.265 831 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 831 E C 1.014 177.611 176.600 -0.005 0.000 0.996 831 E CA 1.019 57.417 56.400 -0.004 0.000 0.832 831 E CB -0.113 29.580 29.700 -0.013 0.000 0.756 831 E HN 0.580 nan 8.360 nan 0.000 0.491 832 K N -0.145 120.243 120.400 -0.019 0.000 2.469 832 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 832 K C 0.632 177.239 176.600 0.012 0.000 1.028 832 K CA 0.349 56.629 56.287 -0.012 0.000 1.170 832 K CB 0.737 33.217 32.500 -0.034 0.000 0.874 832 K HN 0.143 nan 8.250 nan 0.000 0.507 833 G N 1.280 110.100 108.800 0.033 0.000 2.221 833 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 833 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 833 G C -0.010 174.949 174.900 0.098 0.000 1.041 833 G CA 0.255 45.394 45.100 0.065 0.000 0.807 833 G HN 0.480 nan 8.290 nan 0.000 0.502 834 A N -1.289 121.601 122.820 0.117 0.000 2.330 834 A HA 0.955 5.274 4.320 -0.000 0.000 0.329 834 A C -0.227 177.585 177.584 0.380 0.000 1.135 834 A CA -0.408 51.745 52.037 0.194 0.000 0.817 834 A CB 2.373 21.447 19.000 0.124 0.000 1.269 834 A HN 1.219 nan 8.150 nan 0.000 0.469 835 V N 0.328 120.454 119.914 0.355 0.000 2.709 835 V HA 0.846 4.966 4.120 -0.000 0.000 0.308 835 V C 0.607 176.687 176.094 -0.022 0.000 1.062 835 V CA 0.688 63.093 62.300 0.176 0.000 0.901 835 V CB 1.508 33.351 31.823 0.033 0.000 1.003 835 V HN 1.835 nan 8.190 nan 0.000 0.425 836 G N 2.166 110.510 108.800 -0.760 0.000 2.452 836 G HA2 0.521 4.481 3.960 -0.000 0.000 0.224 836 G HA3 0.521 4.481 3.960 -0.000 0.000 0.224 836 G C -0.941 173.223 174.900 -1.226 0.000 1.208 836 G CA 0.314 44.972 45.100 -0.737 0.000 0.946 836 G HN 1.796 nan 8.290 nan 0.000 0.481 837 C N -0.979 117.919 119.300 -0.670 0.000 3.292 837 C HA 0.772 5.232 4.460 -0.000 0.000 0.368 837 C C -1.345 173.661 174.990 0.026 0.000 1.141 837 C CA -0.990 57.811 59.018 -0.361 0.000 1.194 837 C CB 0.422 27.985 27.740 -0.294 0.000 1.533 837 C HN 0.977 nan 8.230 nan 0.000 0.532 841 K N 0.997 121.402 120.400 0.010 0.000 2.276 841 K HA 0.541 4.861 4.320 -0.000 0.000 0.283 841 K C 0.370 176.896 176.600 -0.123 0.000 1.044 841 K CA 0.397 56.640 56.287 -0.073 0.000 0.944 841 K CB 0.998 33.471 32.500 -0.045 0.000 1.012 841 K HN 1.044 nan 8.250 nan 0.000 0.472 842 G N 2.188 110.801 108.800 -0.312 0.000 2.568 842 G HA2 0.166 4.126 3.960 -0.000 0.000 0.313 842 G HA3 0.166 4.126 3.960 -0.000 0.000 0.313 842 G C -0.942 173.813 174.900 -0.242 0.000 1.227 842 G CA -0.524 44.356 45.100 -0.367 0.000 0.979 842 G HN 0.557 nan 8.290 nan 0.000 0.486 843 E N 0.331 120.447 120.200 -0.140 0.000 2.161 843 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 843 E C 1.173 177.709 176.600 -0.106 0.000 1.185 843 E CA 1.218 57.566 56.400 -0.087 0.000 0.938 843 E CB 0.480 30.160 29.700 -0.033 0.000 1.023 843 E HN 1.018 nan 8.360 nan 0.000 0.433 844 G N 3.439 112.174 108.800 -0.109 0.000 2.424 844 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.207 844 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.207 844 G C 0.350 175.176 174.900 -0.123 0.000 1.061 844 G CA 0.333 45.376 45.100 -0.095 0.000 0.657 844 G HN 0.494 nan 8.290 nan 0.000 0.508 845 K N -0.017 120.255 120.400 -0.212 0.000 2.213 845 K HA 0.827 5.147 4.320 -0.000 0.000 0.254 845 K C -0.940 175.449 176.600 -0.351 0.000 1.062 845 K CA -0.446 55.707 56.287 -0.224 0.000 0.884 845 K CB 1.505 33.901 32.500 -0.173 0.000 1.437 845 K HN 0.683 nan 8.250 nan 0.000 0.464 846 V N 0.931 120.685 119.914 -0.266 0.000 2.555 846 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 846 V C -0.599 175.435 176.094 -0.100 0.000 1.038 846 V CA -0.804 61.358 62.300 -0.231 0.000 0.887 846 V CB 1.073 32.845 31.823 -0.085 0.000 0.991 846 V HN 0.592 nan 8.190 nan 0.000 0.434 847 F N 2.508 122.464 119.950 0.010 0.000 2.404 847 F HA 0.725 5.252 4.527 -0.000 0.000 0.339 847 F C 0.007 175.815 175.800 0.013 0.000 1.105 847 F CA -0.948 57.059 58.000 0.012 0.000 1.087 847 F CB 1.981 40.991 39.000 0.018 0.000 1.143 847 F HN 0.188 nan 8.300 nan 0.000 0.491 848 V N 3.320 123.361 119.914 0.213 0.000 2.709 848 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 848 V C -0.884 175.248 176.094 0.063 0.000 1.062 848 V CA -0.836 61.525 62.300 0.101 0.000 0.901 848 V CB 2.183 34.036 31.823 0.050 0.000 1.003 848 V HN 0.482 nan 8.190 nan 0.000 0.425 849 V N 2.159 122.104 119.914 0.052 0.000 2.569 849 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 849 V C -0.062 176.038 176.094 0.009 0.000 1.044 849 V CA -0.541 61.791 62.300 0.052 0.000 0.874 849 V CB 1.909 33.797 31.823 0.109 0.000 1.002 849 V HN 1.002 nan 8.190 nan 0.000 0.424 850 T N 1.821 116.337 114.554 -0.063 0.000 2.824 850 T HA 0.886 5.236 4.350 -0.000 0.000 0.280 850 T C -0.757 173.865 174.700 -0.130 0.000 0.995 850 T CA -0.508 61.444 62.100 -0.246 0.000 1.009 850 T CB 1.588 70.290 68.868 -0.277 0.000 0.955 850 T HN 0.736 nan 8.240 nan 0.000 0.452 851 F N -0.475 119.457 119.950 -0.030 0.000 2.588 851 F HA 0.866 5.393 4.527 -0.000 0.000 0.314 851 F C -0.361 175.443 175.800 0.007 0.000 1.069 851 F CA -1.465 56.531 58.000 -0.007 0.000 0.931 851 F CB 1.841 40.843 39.000 0.003 0.000 1.260 851 F HN 0.687 nan 8.300 nan 0.000 0.465 852 S N 0.476 116.340 115.700 0.273 0.000 2.750 852 S HA 0.533 5.003 4.470 -0.000 0.000 0.276 852 S C 0.159 174.880 174.600 0.201 0.000 1.165 852 S CA 0.021 58.353 58.200 0.221 0.000 1.047 852 S CB 0.841 64.139 63.200 0.163 0.000 1.056 852 S HN 1.310 nan 8.310 nan 0.000 0.481 853 G N 2.809 111.732 108.800 0.204 0.000 3.088 853 G HA2 0.190 4.150 3.960 -0.000 0.000 0.217 853 G HA3 0.190 4.150 3.960 -0.000 0.000 0.217 853 G C 0.459 175.431 174.900 0.119 0.000 1.159 853 G CA 0.102 45.282 45.100 0.134 0.000 0.760 853 G HN 0.559 nan 8.290 nan 0.000 0.550 854 Q N 0.003 119.901 119.800 0.164 0.000 2.448 854 Q HA 0.297 4.637 4.340 -0.000 0.000 0.192 854 Q C 1.163 177.209 176.000 0.078 0.000 1.001 854 Q CA -0.505 55.385 55.803 0.145 0.000 1.018 854 Q CB 0.490 29.389 28.738 0.269 0.000 1.290 854 Q HN 0.288 nan 8.270 nan 0.000 0.517 855 K N -1.072 119.285 120.400 -0.071 0.000 2.555 855 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 855 K C -0.120 176.338 176.600 -0.237 0.000 1.032 855 K CA 0.748 56.919 56.287 -0.194 0.000 1.004 855 K CB -0.335 31.988 32.500 -0.295 0.000 0.804 855 K HN 0.218 nan 8.250 nan 0.000 0.496 856 Y N 0.962 121.256 120.300 -0.010 0.000 2.300 856 Y HA 0.164 4.713 4.550 -0.000 0.000 0.328 856 Y C 0.403 176.326 175.900 0.037 0.000 1.270 856 Y CA -1.138 56.952 58.100 -0.017 0.000 1.352 856 Y CB 0.551 39.054 38.460 0.072 0.000 1.286 856 Y HN 0.016 nan 8.280 nan 0.000 0.536 857 D N 0.947 121.484 120.400 0.227 0.000 2.313 857 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 857 D C 0.560 176.927 176.300 0.111 0.000 1.142 857 D CA 0.043 54.126 54.000 0.137 0.000 0.847 857 D CB 1.653 42.501 40.800 0.080 0.000 1.082 857 D HN 0.737 nan 8.370 nan 0.000 0.480 858 A N 5.160 128.007 122.820 0.044 0.000 1.978 858 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 858 A C 2.060 179.602 177.584 -0.069 0.000 1.170 858 A CA 1.211 53.222 52.037 -0.044 0.000 0.636 858 A CB -0.138 18.856 19.000 -0.011 0.000 0.810 858 A HN 0.661 nan 8.150 nan 0.000 0.448 859 R N -0.935 119.555 120.500 -0.017 0.000 2.081 859 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 859 R C 2.255 178.544 176.300 -0.019 0.000 1.131 859 R CA 1.505 57.596 56.100 -0.016 0.000 0.960 859 R CB -0.249 30.055 30.300 0.007 0.000 0.856 859 R HN 0.608 nan 8.270 nan 0.000 0.436 860 E N 1.205 121.421 120.200 0.026 0.000 2.072 860 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 860 E C 1.836 178.395 176.600 -0.068 0.000 0.985 860 E CA 0.877 57.332 56.400 0.091 0.000 0.801 860 E CB -0.213 29.650 29.700 0.271 0.000 0.750 860 E HN 0.194 nan 8.360 nan 0.000 0.452 861 L N 0.199 121.191 121.223 -0.385 0.000 1.989 861 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 861 L C 2.436 179.075 176.870 -0.384 0.000 1.071 861 L CA 1.468 55.815 54.840 -0.821 0.000 0.749 861 L CB -0.466 41.061 42.059 -0.887 0.000 0.890 861 L HN 0.350 nan 8.230 nan 0.000 0.431 862 L N -0.287 120.793 121.223 -0.239 0.000 1.978 862 L HA -0.353 3.987 4.340 -0.000 0.000 0.218 862 L C 2.895 179.707 176.870 -0.097 0.000 1.075 862 L CA 1.867 56.623 54.840 -0.142 0.000 0.767 862 L CB -0.516 41.493 42.059 -0.084 0.000 0.890 862 L HN 0.375 nan 8.230 nan 0.000 0.434 863 R N -0.174 120.288 120.500 -0.063 0.000 2.113 863 R HA -0.292 4.048 4.340 -0.000 0.000 0.244 863 R C 2.111 178.395 176.300 -0.027 0.000 1.142 863 R CA 2.271 58.357 56.100 -0.024 0.000 0.953 863 R CB -0.209 30.097 30.300 0.009 0.000 0.860 863 R HN 0.334 nan 8.270 nan 0.000 0.438 864 E N 0.704 120.876 120.200 -0.047 0.000 2.038 864 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 864 E C 1.892 178.458 176.600 -0.057 0.000 1.000 864 E CA 1.956 58.335 56.400 -0.036 0.000 0.803 864 E CB -0.284 29.379 29.700 -0.061 0.000 0.750 864 E HN 0.582 nan 8.360 nan 0.000 0.448 865 I N -2.119 118.392 120.570 -0.099 0.000 2.761 865 I HA 0.172 4.342 4.170 -0.000 0.000 0.261 865 I C 2.072 178.161 176.117 -0.046 0.000 1.198 865 I CA 1.524 62.778 61.300 -0.076 0.000 1.482 865 I CB -0.551 37.389 38.000 -0.100 0.000 1.100 865 I HN 0.068 nan 8.210 nan 0.000 0.445 866 G N 1.135 109.910 108.800 -0.041 0.000 2.418 866 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 866 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 866 G C 1.807 176.698 174.900 -0.013 0.000 1.158 866 G CA 0.634 45.721 45.100 -0.022 0.000 0.771 866 G HN 0.495 nan 8.290 nan 0.000 0.545 867 R N 0.118 120.611 120.500 -0.012 0.000 2.377 867 R HA 0.088 4.428 4.340 -0.000 0.000 0.207 867 R C 1.162 177.458 176.300 -0.007 0.000 1.075 867 R CA 0.655 56.752 56.100 -0.005 0.000 1.035 867 R CB 0.011 30.312 30.300 0.001 0.000 0.857 867 R HN 0.343 nan 8.270 nan 0.000 0.475 868 V N -1.363 118.544 119.914 -0.012 0.000 3.058 868 V HA 0.195 4.315 4.120 -0.000 0.000 0.233 868 V C 1.418 177.505 176.094 -0.012 0.000 1.255 868 V CA 0.852 63.144 62.300 -0.012 0.000 1.267 868 V CB 0.632 32.446 31.823 -0.016 0.000 1.049 868 V HN 0.315 nan 8.190 nan 0.000 0.486 869 A N -0.404 122.407 122.820 -0.014 0.000 2.337 869 A HA 0.216 4.536 4.320 -0.000 0.000 0.227 869 A C 0.421 178.000 177.584 -0.009 0.000 1.259 869 A CA -0.106 51.923 52.037 -0.012 0.000 0.870 869 A CB -0.249 18.743 19.000 -0.013 0.000 0.927 869 A HN 0.353 nan 8.150 nan 0.000 0.497 870 K N -0.667 119.729 120.400 -0.008 0.000 5.829 870 K HA -0.139 4.180 4.320 -0.000 0.000 0.459 870 K C 0.122 176.722 176.600 -0.001 0.000 1.139 870 K CA 1.022 57.307 56.287 -0.004 0.000 1.349 870 K CB -2.080 30.417 32.500 -0.005 0.000 1.801 870 K HN 1.048 nan 8.250 nan 0.000 0.385 871 G N -0.829 107.971 108.800 0.001 0.000 2.682 871 G HA2 0.735 4.695 3.960 -0.000 0.000 0.303 871 G HA3 0.735 4.695 3.960 -0.000 0.000 0.303 871 G C -1.409 173.496 174.900 0.008 0.000 1.341 871 G CA 0.161 45.265 45.100 0.008 0.000 0.784 871 G HN 0.591 nan 8.290 nan 0.000 0.497 872 S N -2.193 113.515 115.700 0.014 0.000 2.552 872 S HA 0.847 5.317 4.470 -0.000 0.000 0.272 872 S C -0.133 174.476 174.600 0.015 0.000 1.150 872 S CA 0.729 58.936 58.200 0.011 0.000 0.849 872 S CB 1.310 64.517 63.200 0.012 0.000 1.113 872 S HN 2.277 nan 8.310 nan 0.000 0.458 873 G N 0.828 109.634 108.800 0.009 0.000 2.604 873 G HA2 0.779 4.739 3.960 -0.000 0.000 0.242 873 G HA3 0.779 4.739 3.960 -0.000 0.000 0.242 873 G C -0.082 174.820 174.900 0.004 0.000 1.208 873 G CA 0.149 45.255 45.100 0.009 0.000 0.912 873 G HN 1.752 nan 8.290 nan 0.000 0.502 874 G N -2.732 106.068 108.800 -0.000 0.000 2.341 874 G HA2 0.820 4.780 3.960 -0.000 0.000 0.299 874 G HA3 0.820 4.780 3.960 -0.000 0.000 0.299 874 G C -0.086 174.812 174.900 -0.002 0.000 1.274 874 G CA 1.131 46.231 45.100 -0.000 0.000 0.853 874 G HN 2.452 nan 8.290 nan 0.000 0.493 875 G N -1.183 107.617 108.800 0.001 0.000 2.291 875 G HA2 0.499 4.459 3.960 -0.000 0.000 0.249 875 G HA3 0.499 4.459 3.960 -0.000 0.000 0.249 875 G C -0.509 174.395 174.900 0.007 0.000 1.340 875 G CA 0.049 45.151 45.100 0.003 0.000 1.017 875 G HN 0.904 nan 8.290 nan 0.000 0.470 876 R N -0.082 120.424 120.500 0.011 0.000 2.524 876 R HA 0.609 4.949 4.340 -0.000 0.000 0.236 876 R C 0.999 177.311 176.300 0.020 0.000 1.240 876 R CA -0.389 55.720 56.100 0.015 0.000 1.111 876 R CB 0.348 30.658 30.300 0.017 0.000 1.436 876 R HN 0.371 nan 8.270 nan 0.000 0.573 877 K N 0.682 121.096 120.400 0.023 0.000 2.305 877 K HA -0.063 4.257 4.320 -0.000 0.000 0.199 877 K C 1.036 177.664 176.600 0.046 0.000 1.047 877 K CA 1.277 57.582 56.287 0.030 0.000 0.976 877 K CB -0.062 32.452 32.500 0.024 0.000 0.765 877 K HN 0.634 nan 8.250 nan 0.000 0.474 878 D N -0.091 120.338 120.400 0.050 0.000 2.277 878 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 878 D C -0.031 176.326 176.300 0.095 0.000 0.970 878 D CA 0.301 54.345 54.000 0.074 0.000 0.874 878 D CB 0.321 41.158 40.800 0.061 0.000 0.982 878 D HN -0.067 nan 8.370 nan 0.000 0.504 879 V N 0.431 120.386 119.914 0.069 0.000 2.808 879 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 879 V C -0.869 175.249 176.094 0.038 0.000 1.099 879 V CA -0.994 61.353 62.300 0.078 0.000 0.920 879 V CB 1.882 33.751 31.823 0.077 0.000 1.014 879 V HN 0.441 nan 8.190 nan 0.000 0.425 880 A N 3.895 126.731 122.820 0.026 0.000 2.393 880 A HA 0.955 5.275 4.320 -0.000 0.000 0.306 880 A C -1.098 176.485 177.584 -0.002 0.000 1.050 880 A CA -0.637 51.400 52.037 0.001 0.000 0.724 880 A CB 1.975 20.962 19.000 -0.022 0.000 1.248 880 A HN 0.737 nan 8.150 nan 0.000 0.424 881 Q N -0.045 119.751 119.800 -0.007 0.000 2.359 881 Q HA 0.867 5.207 4.340 -0.000 0.000 0.275 881 Q C 0.127 176.127 176.000 0.001 0.000 1.082 881 Q CA -0.054 55.742 55.803 -0.011 0.000 0.849 881 Q CB 2.123 30.837 28.738 -0.039 0.000 1.377 881 Q HN 1.465 nan 8.270 nan 0.000 0.452 882 G N -1.022 107.793 108.800 0.024 0.000 2.368 882 G HA2 0.629 4.589 3.960 -0.000 0.000 0.293 882 G HA3 0.629 4.589 3.960 -0.000 0.000 0.293 882 G C -1.894 173.072 174.900 0.111 0.000 1.467 882 G CA -0.233 44.895 45.100 0.047 0.000 0.804 882 G HN 0.665 nan 8.290 nan 0.000 0.535 883 A N -0.766 122.119 122.820 0.108 0.000 2.340 883 A HA 0.938 5.258 4.320 -0.000 0.000 0.331 883 A C -0.793 176.831 177.584 0.067 0.000 1.140 883 A CA -0.830 51.290 52.037 0.137 0.000 0.801 883 A CB 2.083 21.159 19.000 0.127 0.000 1.234 883 A HN 1.699 nan 8.150 nan 0.000 0.469 884 V N 1.477 121.416 119.914 0.043 0.000 3.012 884 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 884 V C 0.548 176.633 176.094 -0.014 0.000 1.166 884 V CA -0.394 61.913 62.300 0.012 0.000 0.974 884 V CB 2.034 33.866 31.823 0.015 0.000 1.040 884 V HN 1.131 nan 8.190 nan 0.000 0.428 885 Q N 1.253 121.044 119.800 -0.014 0.000 1.969 885 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 885 Q C 0.785 176.769 176.000 -0.026 0.000 0.978 885 Q CA 1.023 56.812 55.803 -0.023 0.000 0.830 885 Q CB 0.193 28.921 28.738 -0.016 0.000 0.896 885 Q HN 0.677 nan 8.270 nan 0.000 0.431 886 Q N 1.007 120.796 119.800 -0.019 0.000 2.261 886 Q HA 0.213 4.553 4.340 -0.000 0.000 0.252 886 Q C -1.096 174.894 176.000 -0.017 0.000 0.915 886 Q CA -0.235 55.557 55.803 -0.018 0.000 0.915 886 Q CB 0.741 29.471 28.738 -0.014 0.000 1.204 886 Q HN 0.181 nan 8.270 nan 0.000 0.421 887 L N 5.605 126.817 121.223 -0.018 0.000 2.334 887 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 887 L C -1.141 175.724 176.870 -0.008 0.000 1.075 887 L CA -0.250 54.583 54.840 -0.012 0.000 0.804 887 L CB 0.778 42.828 42.059 -0.015 0.000 1.174 887 L HN 0.726 nan 8.230 nan 0.000 0.438 888 L N 2.881 124.102 121.223 -0.004 0.000 2.322 888 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 888 L C -0.351 176.518 176.870 -0.003 0.000 1.012 888 L CA -1.069 53.767 54.840 -0.006 0.000 0.815 888 L CB 1.856 43.908 42.059 -0.011 0.000 1.295 888 L HN 0.507 nan 8.230 nan 0.000 0.438 889 D N -0.013 120.383 120.400 -0.006 0.000 2.360 889 D HA 0.090 4.730 4.640 -0.000 0.000 0.242 889 D C 0.857 177.154 176.300 -0.005 0.000 1.184 889 D CA -0.165 53.832 54.000 -0.006 0.000 0.930 889 D CB 1.146 41.940 40.800 -0.011 0.000 1.161 889 D HN 0.409 nan 8.370 nan 0.000 0.447 890 R N 0.824 121.322 120.500 -0.004 0.000 2.062 890 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 890 R C 1.459 177.752 176.300 -0.012 0.000 1.128 890 R CA 1.253 57.352 56.100 -0.001 0.000 0.960 890 R CB -0.019 30.280 30.300 -0.001 0.000 0.855 890 R HN 0.305 nan 8.270 nan 0.000 0.432 891 E N 0.822 121.009 120.200 -0.022 0.000 2.118 891 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 891 E C 0.041 176.620 176.600 -0.034 0.000 0.992 891 E CA 1.190 57.568 56.400 -0.037 0.000 0.804 891 E CB 0.042 29.720 29.700 -0.037 0.000 0.741 891 E HN 0.405 nan 8.360 nan 0.000 0.458 895 D N 0.902 121.299 120.400 -0.006 0.000 2.149 895 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 895 D C 1.788 178.118 176.300 0.050 0.000 0.990 895 D CA 1.713 55.710 54.000 -0.006 0.000 0.839 895 D CB 0.575 41.361 40.800 -0.024 0.000 0.948 895 D HN 0.137 nan 8.370 nan 0.000 0.460 896 V N 0.880 120.815 119.914 0.035 0.000 2.446 896 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 896 V C 2.567 178.681 176.094 0.032 0.000 1.039 896 V CA 0.669 62.980 62.300 0.019 0.000 1.045 896 V CB -0.117 31.690 31.823 -0.028 0.000 0.681 896 V HN 0.186 nan 8.190 nan 0.000 0.459 897 I N -0.886 119.703 120.570 0.031 0.000 2.226 897 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 897 I C 2.328 178.446 176.117 0.002 0.000 1.100 897 I CA 1.723 63.012 61.300 -0.017 0.000 1.374 897 I CB -0.390 37.588 38.000 -0.037 0.000 1.057 897 I HN 0.217 nan 8.210 nan 0.000 0.413 898 F N 1.219 121.098 119.950 -0.118 0.000 2.102 898 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 898 F C 2.707 178.398 175.800 -0.181 0.000 1.105 898 F CA 1.377 59.264 58.000 -0.188 0.000 1.239 898 F CB -0.601 38.383 39.000 -0.027 0.000 0.991 898 F HN -0.105 nan 8.300 nan 0.000 0.474 899 R N -0.905 119.662 120.500 0.111 0.000 2.105 899 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 899 R C 2.242 178.522 176.300 -0.033 0.000 1.135 899 R CA 1.768 57.890 56.100 0.038 0.000 0.967 899 R CB -1.015 29.313 30.300 0.046 0.000 0.861 899 R HN 0.310 nan 8.270 nan 0.000 0.442 900 F N 1.549 121.390 119.950 -0.181 0.000 2.102 900 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 900 F C 1.932 177.584 175.800 -0.246 0.000 1.105 900 F CA 1.402 59.286 58.000 -0.193 0.000 1.239 900 F CB -0.219 38.694 39.000 -0.145 0.000 0.991 900 F HN -0.127 nan 8.300 nan 0.000 0.474 901 L N -0.721 120.202 121.223 -0.501 0.000 2.141 901 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 901 L C 2.466 178.980 176.870 -0.594 0.000 1.094 901 L CA 1.148 55.426 54.840 -0.936 0.000 0.763 901 L CB -0.815 40.286 42.059 -1.597 0.000 0.908 901 L HN 0.103 nan 8.230 nan 0.000 0.437 902 S N 0.177 115.610 115.700 -0.445 0.000 2.345 902 S HA -0.179 4.291 4.470 -0.000 0.000 0.219 902 S C 1.647 176.183 174.600 -0.106 0.000 1.031 902 S CA 1.382 59.541 58.200 -0.067 0.000 0.984 902 S CB -0.292 62.939 63.200 0.053 0.000 0.874 902 S HN 0.586 nan 8.310 nan 0.000 0.451 903 E N 0.447 120.502 120.200 -0.241 0.000 2.501 903 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 903 E C 1.059 177.368 176.600 -0.484 0.000 1.072 903 E CA 1.060 57.260 56.400 -0.335 0.000 0.885 903 E CB -0.172 29.297 29.700 -0.385 0.000 0.813 903 E HN 0.565 nan 8.360 nan 0.000 0.556 904 H N -0.476 118.504 119.070 -0.151 0.000 2.247 904 H HA 0.250 4.806 4.556 -0.000 0.000 0.267 904 H C 1.331 176.656 175.328 -0.005 0.000 0.952 904 H CA 1.083 57.070 56.048 -0.101 0.000 1.250 904 H CB 0.658 30.337 29.762 -0.138 0.000 1.441 904 H HN 0.277 nan 8.280 nan 0.000 0.553 905 E N 0.337 120.675 120.200 0.229 0.000 3.701 905 E HA 0.177 4.527 4.350 -0.000 0.000 0.206 905 E C 1.051 177.775 176.600 0.208 0.000 1.229 905 E CA 0.460 56.953 56.400 0.155 0.000 1.573 905 E CB 0.387 30.133 29.700 0.076 0.000 1.449 905 E HN 0.279 nan 8.360 nan 0.000 0.618 906 G N 0.000 109.027 108.800 0.378 0.000 5.446 906 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 906 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 906 G CA 0.000 45.412 45.100 0.520 0.000 0.502 906 G HN 0.000 nan 8.290 nan 0.000 0.925