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_B 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 -0.004 0.000 0.502 738 E N 1.419 121.617 120.200 -0.004 0.000 2.152 738 E HA 0.062 4.412 4.350 -0.000 0.000 0.192 738 E C 2.371 178.968 176.600 -0.004 0.000 0.983 738 E CA 1.124 57.522 56.400 -0.004 0.000 0.818 738 E CB -0.045 29.652 29.700 -0.004 0.000 0.758 738 E HN 0.419 nan 8.360 nan 0.000 0.467 739 A N -0.024 122.794 122.820 -0.004 0.000 2.248 739 A HA 0.159 4.479 4.320 -0.000 0.000 0.210 739 A C 1.815 179.395 177.584 -0.005 0.000 1.174 739 A CA 1.237 53.271 52.037 -0.005 0.000 0.750 739 A CB -0.238 18.759 19.000 -0.005 0.000 0.780 739 A HN 0.252 nan 8.150 nan 0.000 0.478 740 A N -0.972 121.844 122.820 -0.005 0.000 2.287 740 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 740 A C 1.565 179.146 177.584 -0.006 0.000 1.228 740 A CA 0.226 52.259 52.037 -0.006 0.000 0.939 740 A CB -0.027 18.970 19.000 -0.006 0.000 0.992 740 A HN 0.363 nan 8.150 nan 0.000 0.502 741 I N 0.768 121.334 120.570 -0.005 0.000 2.676 741 I HA -0.167 4.003 4.170 -0.000 0.000 0.259 741 I C 2.090 178.204 176.117 -0.006 0.000 1.194 741 I CA 1.631 62.928 61.300 -0.005 0.000 1.473 741 I CB -0.065 37.932 38.000 -0.005 0.000 1.096 741 I HN 0.537 nan 8.210 nan 0.000 0.443 742 E N 1.310 121.507 120.200 -0.006 0.000 2.364 742 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 742 E C 1.931 178.527 176.600 -0.007 0.000 0.990 742 E CA 0.734 57.130 56.400 -0.006 0.000 0.886 742 E CB -0.320 29.377 29.700 -0.006 0.000 0.866 742 E HN 0.240 nan 8.360 nan 0.000 0.493 743 A N 1.119 123.934 122.820 -0.008 0.000 2.015 743 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 743 A C 2.278 179.856 177.584 -0.009 0.000 1.163 743 A CA 1.199 53.230 52.037 -0.009 0.000 0.646 743 A CB -0.543 18.452 19.000 -0.008 0.000 0.806 743 A HN 0.173 nan 8.150 nan 0.000 0.448 744 V N 0.153 120.062 119.914 -0.009 0.000 2.407 744 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 744 V C 2.424 178.512 176.094 -0.009 0.000 1.041 744 V CA 1.733 64.028 62.300 -0.009 0.000 1.040 744 V CB -0.605 31.214 31.823 -0.008 0.000 0.671 744 V HN 0.527 nan 8.190 nan 0.000 0.455 745 E N 0.542 120.736 120.200 -0.008 0.000 2.058 745 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 745 E C 1.315 177.910 176.600 -0.010 0.000 0.997 745 E CA 0.872 57.267 56.400 -0.008 0.000 0.801 745 E CB -0.217 29.479 29.700 -0.008 0.000 0.746 745 E HN 0.768 nan 8.360 nan 0.000 0.450 749 R N 1.296 121.788 120.500 -0.014 0.000 2.057 749 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 749 R C 2.478 178.767 176.300 -0.018 0.000 1.136 749 R CA 1.072 57.163 56.100 -0.015 0.000 0.952 749 R CB -0.203 30.089 30.300 -0.014 0.000 0.848 749 R HN 0.054 nan 8.270 nan 0.000 0.430 750 L N 0.981 122.192 121.223 -0.020 0.000 1.997 750 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 750 L C 2.607 179.461 176.870 -0.027 0.000 1.074 750 L CA 1.437 56.262 54.840 -0.024 0.000 0.763 750 L CB -0.489 41.555 42.059 -0.025 0.000 0.890 750 L HN 0.286 nan 8.230 nan 0.000 0.434 751 L N -0.638 120.570 121.223 -0.024 0.000 1.994 751 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 751 L C 2.930 179.787 176.870 -0.023 0.000 1.071 751 L CA 1.443 56.269 54.840 -0.024 0.000 0.745 751 L CB -0.316 41.731 42.059 -0.020 0.000 0.892 751 L HN 0.267 nan 8.230 nan 0.000 0.431 752 R N -0.179 120.310 120.500 -0.019 0.000 2.152 752 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 752 R C 1.970 178.257 176.300 -0.021 0.000 1.117 752 R CA 1.475 57.564 56.100 -0.018 0.000 0.981 752 R CB -0.141 30.150 30.300 -0.014 0.000 0.870 752 R HN 0.584 nan 8.270 nan 0.000 0.451 753 E N 0.018 120.203 120.200 -0.025 0.000 2.028 753 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 753 E C 2.055 178.632 176.600 -0.038 0.000 0.984 753 E CA 1.018 57.400 56.400 -0.029 0.000 0.800 753 E CB -0.127 29.555 29.700 -0.029 0.000 0.758 753 E HN 0.279 nan 8.360 nan 0.000 0.448 754 A N 1.249 124.043 122.820 -0.043 0.000 1.859 754 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 754 A C 2.360 179.911 177.584 -0.055 0.000 1.198 754 A CA 2.250 54.253 52.037 -0.056 0.000 0.629 754 A CB -0.919 18.048 19.000 -0.056 0.000 0.830 754 A HN 0.206 nan 8.150 nan 0.000 0.446 755 S N -0.194 115.482 115.700 -0.039 0.000 2.368 755 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 755 S C 2.287 176.868 174.600 -0.032 0.000 1.044 755 S CA 1.773 59.955 58.200 -0.029 0.000 1.062 755 S CB -0.744 62.446 63.200 -0.018 0.000 0.931 755 S HN 0.741 nan 8.310 nan 0.000 0.440 756 S N 1.719 117.401 115.700 -0.030 0.000 2.374 756 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 756 S C 1.908 176.485 174.600 -0.039 0.000 1.037 756 S CA 1.531 59.714 58.200 -0.028 0.000 1.024 756 S CB -0.666 62.520 63.200 -0.024 0.000 0.861 756 S HN 0.649 nan 8.310 nan 0.000 0.456 757 I N -1.280 119.257 120.570 -0.056 0.000 2.617 757 I HA 0.098 4.268 4.170 -0.000 0.000 0.256 757 I C 1.232 177.286 176.117 -0.105 0.000 1.167 757 I CA 1.221 62.478 61.300 -0.072 0.000 1.469 757 I CB -0.309 37.642 38.000 -0.081 0.000 1.098 757 I HN 0.206 nan 8.210 nan 0.000 0.436 758 L N 1.402 122.550 121.223 -0.124 0.000 2.653 758 L HA 0.314 4.654 4.340 -0.000 0.000 0.232 758 L C 0.347 177.185 176.870 -0.054 0.000 1.169 758 L CA -0.228 54.506 54.840 -0.176 0.000 0.951 758 L CB -0.548 41.373 42.059 -0.230 0.000 1.181 758 L HN 0.270 nan 8.230 nan 0.000 0.460 759 R N 0.499 120.980 120.500 -0.031 0.000 3.251 759 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 759 R C -0.580 175.733 176.300 0.021 0.000 0.949 759 R CA 0.632 56.733 56.100 0.002 0.000 0.645 759 R CB -1.893 28.417 30.300 0.017 0.000 1.065 759 R HN 0.359 nan 8.270 nan 0.000 0.452 760 V N -3.795 116.128 119.914 0.014 0.000 3.049 760 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 760 V C 0.041 176.143 176.094 0.014 0.000 1.148 760 V CA -1.311 61.004 62.300 0.026 0.000 0.990 760 V CB 2.259 34.109 31.823 0.045 0.000 1.039 760 V HN 0.208 nan 8.190 nan 0.000 0.430 761 E N 4.525 124.735 120.200 0.016 0.000 2.417 761 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 761 E C -1.435 175.170 176.600 0.008 0.000 1.000 761 E CA -1.209 55.197 56.400 0.010 0.000 0.919 761 E CB 1.269 30.976 29.700 0.011 0.000 0.955 761 E HN 0.671 nan 8.360 nan 0.000 0.455 762 P HA -0.312 nan 4.420 nan 0.000 0.218 762 P C 0.750 178.051 177.300 0.001 0.000 1.146 762 P CA 1.643 64.741 63.100 -0.002 0.000 0.820 762 P CB 0.165 31.862 31.700 -0.006 0.000 0.778 763 A N 1.053 123.875 122.820 0.003 0.000 1.877 763 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 763 A C 1.937 179.526 177.584 0.008 0.000 1.186 763 A CA 1.460 53.500 52.037 0.004 0.000 0.620 763 A CB -0.837 18.167 19.000 0.005 0.000 0.822 763 A HN 0.130 nan 8.150 nan 0.000 0.443 764 K N -0.199 120.209 120.400 0.014 0.000 2.708 764 K HA 0.208 4.528 4.320 -0.000 0.000 0.219 764 K C 0.834 177.452 176.600 0.029 0.000 1.068 764 K CA -0.212 56.088 56.287 0.022 0.000 1.212 764 K CB 0.192 32.709 32.500 0.028 0.000 0.978 764 K HN 0.404 nan 8.250 nan 0.000 0.475 765 L N 1.922 123.156 121.223 0.019 0.000 2.022 765 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 765 L C -1.192 175.693 176.870 0.025 0.000 1.076 765 L CA 1.301 56.152 54.840 0.018 0.000 0.749 765 L CB -0.868 41.190 42.059 -0.002 0.000 0.903 765 L HN 0.006 nan 8.230 nan 0.000 0.439 766 P HA -0.252 nan 4.420 nan 0.000 0.217 766 P C 1.355 178.675 177.300 0.035 0.000 1.151 766 P CA 1.827 64.933 63.100 0.009 0.000 0.849 766 P CB -0.068 31.630 31.700 -0.004 0.000 0.787 767 K N -0.603 119.822 120.400 0.041 0.000 2.032 767 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 767 K C 1.733 178.386 176.600 0.090 0.000 1.048 767 K CA 2.390 58.709 56.287 0.053 0.000 0.927 767 K CB -0.668 31.857 32.500 0.043 0.000 0.712 767 K HN 0.134 nan 8.250 nan 0.000 0.441 768 T N -0.179 114.446 114.554 0.119 0.000 2.812 768 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 768 T C 1.928 176.816 174.700 0.314 0.000 1.042 768 T CA 1.153 63.391 62.100 0.231 0.000 1.140 768 T CB -0.324 68.690 68.868 0.245 0.000 0.870 768 T HN 0.001 nan 8.240 nan 0.000 0.445 769 V N 1.746 121.760 119.914 0.166 0.000 2.720 769 V HA -0.138 3.982 4.120 -0.000 0.000 0.256 769 V C 2.657 178.857 176.094 0.177 0.000 1.082 769 V CA 1.781 64.158 62.300 0.128 0.000 1.101 769 V CB -0.686 31.141 31.823 0.006 0.000 0.693 769 V HN 0.417 nan 8.190 nan 0.000 0.479 770 E N 0.998 121.293 120.200 0.158 0.000 2.014 770 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 770 E C 2.233 178.965 176.600 0.220 0.000 0.980 770 E CA 1.384 57.888 56.400 0.174 0.000 0.807 770 E CB -0.346 29.418 29.700 0.106 0.000 0.770 770 E HN 0.411 nan 8.360 nan 0.000 0.451 771 R N -0.344 120.240 120.500 0.140 0.000 2.143 771 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 771 R C 2.237 178.565 176.300 0.046 0.000 1.126 771 R CA 2.341 58.464 56.100 0.039 0.000 0.927 771 R CB -1.234 29.021 30.300 -0.076 0.000 0.860 771 R HN 0.263 nan 8.270 nan 0.000 0.433 772 F N -0.128 119.891 119.950 0.115 0.000 2.027 772 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 772 F C 2.262 178.183 175.800 0.200 0.000 1.129 772 F CA 2.184 60.265 58.000 0.134 0.000 1.195 772 F CB -0.986 38.078 39.000 0.106 0.000 0.960 772 F HN 0.109 nan 8.300 nan 0.000 0.485 773 F N 1.024 121.116 119.950 0.236 0.000 2.111 773 F HA -0.314 4.213 4.527 -0.000 0.000 0.300 773 F C 2.226 178.161 175.800 0.226 0.000 1.088 773 F CA 2.019 60.105 58.000 0.143 0.000 1.243 773 F CB -0.336 38.688 39.000 0.041 0.000 0.996 773 F HN 0.087 nan 8.300 nan 0.000 0.483 774 E N 0.162 120.456 120.200 0.157 0.000 2.006 774 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 774 E C 2.013 178.622 176.600 0.015 0.000 0.993 774 E CA 1.554 57.966 56.400 0.019 0.000 0.808 774 E CB -0.512 29.224 29.700 0.060 0.000 0.764 774 E HN 0.542 nan 8.360 nan 0.000 0.449 775 E N 0.188 120.413 120.200 0.043 0.000 2.233 775 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 775 E C 1.666 178.323 176.600 0.095 0.000 1.004 775 E CA 1.026 57.442 56.400 0.027 0.000 0.819 775 E CB -0.213 29.469 29.700 -0.031 0.000 0.738 775 E HN 0.372 nan 8.360 nan 0.000 0.478 776 W N 1.830 123.095 121.300 -0.059 0.000 2.380 776 W HA -0.138 4.522 4.660 0.000 0.000 0.317 776 W C 1.960 178.400 176.519 -0.132 0.000 1.196 776 W CA 1.473 58.782 57.345 -0.060 0.000 1.307 776 W CB -0.016 29.418 29.460 -0.043 0.000 1.157 776 W HN -0.203 nan 8.180 nan 0.000 0.483 777 K N 0.035 120.459 120.400 0.040 0.000 2.032 777 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 777 K C 1.670 178.141 176.600 -0.214 0.000 1.048 777 K CA 1.852 58.025 56.287 -0.191 0.000 0.927 777 K CB -0.567 31.845 32.500 -0.146 0.000 0.712 777 K HN 0.126 nan 8.250 nan 0.000 0.441 778 D N 1.015 121.338 120.400 -0.129 0.000 2.106 778 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 778 D C 2.060 178.279 176.300 -0.136 0.000 0.997 778 D CA 1.385 55.321 54.000 -0.107 0.000 0.834 778 D CB -0.185 40.575 40.800 -0.067 0.000 0.956 778 D HN 0.318 nan 8.370 nan 0.000 0.448 779 Q N 0.355 120.063 119.800 -0.153 0.000 2.077 779 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 779 Q C 2.366 178.231 176.000 -0.224 0.000 0.989 779 Q CA 1.083 56.787 55.803 -0.164 0.000 0.853 779 Q CB -0.180 28.466 28.738 -0.154 0.000 0.907 779 Q HN 0.275 nan 8.270 nan 0.000 0.418 780 R N 0.585 120.868 120.500 -0.362 0.000 2.117 780 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 780 R C 2.227 178.392 176.300 -0.225 0.000 1.143 780 R CA 1.366 57.245 56.100 -0.369 0.000 0.968 780 R CB -0.122 29.838 30.300 -0.567 0.000 0.863 780 R HN 0.009 nan 8.270 nan 0.000 0.444 781 K N 0.823 121.110 120.400 -0.188 0.000 1.973 781 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 781 K C 1.885 178.425 176.600 -0.099 0.000 1.045 781 K CA 1.727 57.940 56.287 -0.123 0.000 0.937 781 K CB -0.324 32.115 32.500 -0.101 0.000 0.721 781 K HN -0.042 nan 8.250 nan 0.000 0.438 782 E N 0.581 120.724 120.200 -0.096 0.000 2.108 782 E HA -0.223 4.127 4.350 -0.000 0.000 0.203 782 E C 1.825 178.382 176.600 -0.072 0.000 1.022 782 E CA 2.032 58.387 56.400 -0.074 0.000 0.823 782 E CB -0.374 29.283 29.700 -0.072 0.000 0.744 782 E HN 0.394 nan 8.360 nan 0.000 0.456 783 I N 0.087 120.603 120.570 -0.089 0.000 2.179 783 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 783 I C 2.342 178.420 176.117 -0.066 0.000 1.088 783 I CA 1.506 62.759 61.300 -0.079 0.000 1.357 783 I CB -0.284 37.657 38.000 -0.099 0.000 1.051 783 I HN 0.164 nan 8.210 nan 0.000 0.409 784 E N 0.632 120.787 120.200 -0.075 0.000 2.265 784 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 784 E C 2.153 178.728 176.600 -0.042 0.000 0.996 784 E CA 0.920 57.286 56.400 -0.057 0.000 0.832 784 E CB -0.083 29.578 29.700 -0.065 0.000 0.756 784 E HN 0.169 nan 8.360 nan 0.000 0.491 785 R N -0.135 120.338 120.500 -0.044 0.000 2.052 785 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 785 R C 2.266 178.550 176.300 -0.026 0.000 1.145 785 R CA 0.885 56.965 56.100 -0.034 0.000 0.952 785 R CB -0.530 29.748 30.300 -0.037 0.000 0.847 785 R HN 0.259 nan 8.270 nan 0.000 0.431 786 L N 1.089 122.293 121.223 -0.031 0.000 2.129 786 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 786 L C 2.490 179.351 176.870 -0.015 0.000 1.087 786 L CA 1.651 56.475 54.840 -0.026 0.000 0.757 786 L CB -0.518 41.521 42.059 -0.033 0.000 0.896 786 L HN 0.238 nan 8.230 nan 0.000 0.434 787 K N -0.074 120.318 120.400 -0.014 0.000 1.985 787 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 787 K C 2.105 178.716 176.600 0.018 0.000 1.047 787 K CA 1.574 57.864 56.287 0.005 0.000 0.932 787 K CB -0.250 32.248 32.500 -0.003 0.000 0.716 787 K HN 0.080 nan 8.250 nan 0.000 0.439 788 S N 0.738 116.440 115.700 0.004 0.000 2.571 788 S HA -0.063 4.407 4.470 -0.000 0.000 0.245 788 S C 1.697 176.305 174.600 0.013 0.000 0.976 788 S CA 0.567 58.771 58.200 0.006 0.000 0.954 788 S CB -0.053 63.143 63.200 -0.007 0.000 0.756 788 S HN 0.073 nan 8.310 nan 0.000 0.535 789 V N 0.710 120.632 119.914 0.013 0.000 2.672 789 V HA 0.105 4.225 4.120 -0.000 0.000 0.242 789 V C 1.859 177.972 176.094 0.031 0.000 1.059 789 V CA 0.622 62.930 62.300 0.013 0.000 1.081 789 V CB -0.298 31.523 31.823 -0.002 0.000 0.752 789 V HN 0.436 nan 8.190 nan 0.000 0.472 790 I N 1.006 121.597 120.570 0.035 0.000 2.264 790 I HA -0.255 3.914 4.170 -0.000 0.000 0.248 790 I C 2.660 178.874 176.117 0.162 0.000 1.111 790 I CA 1.519 62.850 61.300 0.052 0.000 1.382 790 I CB -0.537 37.482 38.000 0.031 0.000 1.060 790 I HN 0.316 nan 8.210 nan 0.000 0.418 791 A N 0.845 123.756 122.820 0.152 0.000 1.845 791 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 791 A C 2.031 179.683 177.584 0.115 0.000 1.195 791 A CA 2.018 54.149 52.037 0.156 0.000 0.616 791 A CB -0.711 18.325 19.000 0.060 0.000 0.832 791 A HN 0.331 nan 8.150 nan 0.000 0.443 792 D N 0.103 120.539 120.400 0.061 0.000 2.126 792 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 792 D C 1.994 178.331 176.300 0.062 0.000 1.001 792 D CA 1.634 55.657 54.000 0.039 0.000 0.841 792 D CB -0.426 40.386 40.800 0.020 0.000 0.949 792 D HN 0.462 nan 8.370 nan 0.000 0.446 793 L N -0.501 120.767 121.223 0.075 0.000 2.005 793 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 793 L C 2.571 179.532 176.870 0.151 0.000 1.072 793 L CA 0.798 55.682 54.840 0.074 0.000 0.744 793 L CB -0.455 41.623 42.059 0.032 0.000 0.895 793 L HN 0.175 nan 8.230 nan 0.000 0.433 794 W N 1.301 122.582 121.300 -0.032 0.000 2.301 794 W HA -0.327 4.333 4.660 -0.000 0.000 0.325 794 W C 2.689 179.186 176.519 -0.036 0.000 1.250 794 W CA 2.146 59.471 57.345 -0.032 0.000 1.261 794 W CB -0.809 28.629 29.460 -0.036 0.000 1.157 794 W HN 0.206 nan 8.180 nan 0.000 0.473 795 A N 0.198 123.118 122.820 0.167 0.000 1.892 795 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 795 A C 1.914 179.520 177.584 0.036 0.000 1.188 795 A CA 2.316 54.349 52.037 -0.006 0.000 0.631 795 A CB -1.275 17.679 19.000 -0.076 0.000 0.822 795 A HN 0.360 nan 8.150 nan 0.000 0.447 796 D N -0.480 119.953 120.400 0.055 0.000 2.172 796 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 796 D C 1.729 178.067 176.300 0.062 0.000 0.999 796 D CA 1.975 56.002 54.000 0.044 0.000 0.856 796 D CB -0.246 40.578 40.800 0.040 0.000 0.934 796 D HN 0.657 nan 8.370 nan 0.000 0.453 797 I N -0.453 120.180 120.570 0.104 0.000 3.428 797 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 797 I C 0.789 176.975 176.117 0.114 0.000 1.287 797 I CA 0.195 61.557 61.300 0.104 0.000 1.396 797 I CB 0.159 38.223 38.000 0.107 0.000 1.062 797 I HN -0.169 nan 8.210 nan 0.000 0.471 801 R N 0.512 121.044 120.500 0.054 0.000 2.472 801 R HA 0.514 4.854 4.340 -0.000 0.000 0.279 801 R C -0.289 176.046 176.300 0.058 0.000 0.953 801 R CA 0.560 56.691 56.100 0.052 0.000 1.088 801 R CB 0.594 30.927 30.300 0.055 0.000 1.197 801 R HN 0.130 nan 8.270 nan 0.000 0.536 802 A N 1.329 124.191 122.820 0.069 0.000 2.407 802 A HA 0.235 4.555 4.320 -0.000 0.000 0.248 802 A C 0.224 177.864 177.584 0.093 0.000 1.082 802 A CA -0.131 51.960 52.037 0.089 0.000 0.785 802 A CB 0.521 19.582 19.000 0.102 0.000 1.020 802 A HN 0.092 nan 8.150 nan 0.000 0.489 803 E N 0.731 121.002 120.200 0.119 0.000 2.292 803 E HA 0.429 4.779 4.350 -0.000 0.000 0.258 803 E C -0.437 176.291 176.600 0.213 0.000 1.115 803 E CA -0.188 56.300 56.400 0.145 0.000 0.929 803 E CB 0.842 30.622 29.700 0.133 0.000 1.161 803 E HN 0.710 nan 8.360 nan 0.000 0.453 804 E N 0.241 120.595 120.200 0.257 0.000 2.293 804 E HA 0.379 4.729 4.350 -0.000 0.000 0.270 804 E C -1.293 175.479 176.600 0.287 0.000 0.879 804 E CA -0.608 55.925 56.400 0.222 0.000 0.756 804 E CB 1.970 31.739 29.700 0.114 0.000 1.208 804 E HN 0.219 nan 8.360 nan 0.000 0.428 805 F N 2.875 122.821 119.950 -0.006 0.000 2.676 805 F HA 0.265 4.792 4.527 -0.000 0.000 0.371 805 F C -1.050 174.671 175.800 -0.131 0.000 1.141 805 F CA -0.599 57.282 58.000 -0.198 0.000 1.133 805 F CB 0.439 38.995 39.000 -0.740 0.000 1.376 805 F HN 0.426 nan 8.300 nan 0.000 0.491 806 D N 3.425 123.489 120.400 -0.561 0.000 2.760 806 D HA -0.119 4.521 4.640 -0.000 0.000 0.244 806 D C 0.225 176.445 176.300 -0.134 0.000 1.096 806 D CA 1.621 55.377 54.000 -0.406 0.000 0.716 806 D CB -1.072 39.396 40.800 -0.552 0.000 1.075 806 D HN 1.179 nan 8.370 nan 0.000 0.434 810 V N -0.717 119.302 119.914 0.175 0.000 2.444 810 V HA 0.649 4.769 4.120 -0.000 0.000 0.294 810 V C -0.390 175.808 176.094 0.174 0.000 1.022 810 V CA -0.793 61.612 62.300 0.175 0.000 0.850 810 V CB 1.578 33.542 31.823 0.236 0.000 0.992 810 V HN 0.439 nan 8.190 nan 0.000 0.426 811 V N 4.351 124.387 119.914 0.203 0.000 2.427 811 V HA 0.895 5.015 4.120 -0.000 0.000 0.286 811 V C 0.513 176.699 176.094 0.152 0.000 1.034 811 V CA 0.267 62.691 62.300 0.207 0.000 0.893 811 V CB 1.498 33.501 31.823 0.300 0.000 0.982 811 V HN 1.371 nan 8.190 nan 0.000 0.452 812 A N 4.553 127.429 122.820 0.094 0.000 2.476 812 A HA 0.862 5.182 4.320 -0.000 0.000 0.280 812 A C -0.814 176.795 177.584 0.042 0.000 1.081 812 A CA -0.434 51.629 52.037 0.044 0.000 0.753 812 A CB 1.434 20.439 19.000 0.009 0.000 1.248 812 A HN 0.768 nan 8.150 nan 0.000 0.424 813 E N 0.512 120.738 120.200 0.044 0.000 2.416 813 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 813 E C -1.594 175.029 176.600 0.040 0.000 1.055 813 E CA -0.460 55.965 56.400 0.043 0.000 0.825 813 E CB 2.250 31.984 29.700 0.058 0.000 1.312 813 E HN 0.523 nan 8.360 nan 0.000 0.452 814 V N 2.390 122.333 119.914 0.048 0.000 2.370 814 V HA 0.595 4.715 4.120 -0.000 0.000 0.279 814 V C -0.166 175.977 176.094 0.083 0.000 1.029 814 V CA -0.655 61.678 62.300 0.054 0.000 0.870 814 V CB 0.736 32.588 31.823 0.049 0.000 0.984 814 V HN 0.514 nan 8.190 nan 0.000 0.451 815 V N 0.641 120.608 119.914 0.088 0.000 3.001 815 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 815 V C -0.198 176.007 176.094 0.186 0.000 1.099 815 V CA -0.815 61.589 62.300 0.173 0.000 0.989 815 V CB 2.279 34.185 31.823 0.140 0.000 1.040 815 V HN 0.710 nan 8.190 nan 0.000 0.434 816 D N 2.173 122.743 120.400 0.283 0.000 2.558 816 D HA 0.589 5.229 4.640 -0.000 0.000 0.221 816 D C -0.065 176.416 176.300 0.300 0.000 1.143 816 D CA 0.569 54.693 54.000 0.206 0.000 1.010 816 D CB 0.503 41.380 40.800 0.129 0.000 1.068 816 D HN 1.080 nan 8.370 nan 0.000 0.511 817 A N 2.915 125.839 122.820 0.174 0.000 2.566 817 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 817 A C -0.418 177.117 177.584 -0.082 0.000 1.112 817 A CA -0.870 51.237 52.037 0.116 0.000 0.707 817 A CB 1.509 20.510 19.000 0.001 0.000 1.302 817 A HN 0.462 nan 8.150 nan 0.000 0.409 821 A N 2.251 125.025 122.820 -0.077 0.000 1.849 821 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 821 A C 1.880 179.361 177.584 -0.172 0.000 1.202 821 A CA 1.851 53.843 52.037 -0.076 0.000 0.629 821 A CB -1.155 17.837 19.000 -0.013 0.000 0.834 821 A HN 0.406 nan 8.150 nan 0.000 0.447 822 L N -0.922 120.183 121.223 -0.197 0.000 1.997 822 L HA -0.400 3.940 4.340 -0.000 0.000 0.227 822 L C 2.970 179.756 176.870 -0.140 0.000 1.087 822 L CA 2.399 57.124 54.840 -0.192 0.000 0.797 822 L CB -1.094 40.898 42.059 -0.113 0.000 0.902 822 L HN 0.546 nan 8.230 nan 0.000 0.441 823 Q N -0.403 119.346 119.800 -0.084 0.000 2.173 823 Q HA -0.288 4.052 4.340 -0.000 0.000 0.208 823 Q C 2.230 178.182 176.000 -0.081 0.000 0.989 823 Q CA 1.849 57.619 55.803 -0.055 0.000 0.872 823 Q CB -0.136 28.584 28.738 -0.029 0.000 0.909 823 Q HN 0.324 nan 8.270 nan 0.000 0.420 824 K N 0.425 120.767 120.400 -0.096 0.000 2.057 824 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 824 K C 1.869 178.384 176.600 -0.141 0.000 1.050 824 K CA 0.934 57.166 56.287 -0.092 0.000 0.935 824 K CB -0.061 32.402 32.500 -0.063 0.000 0.715 824 K HN 0.120 nan 8.250 nan 0.000 0.439 825 L N -0.308 120.783 121.223 -0.221 0.000 1.988 825 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 825 L C 2.422 179.086 176.870 -0.344 0.000 1.071 825 L CA 1.336 55.988 54.840 -0.313 0.000 0.744 825 L CB -0.793 40.977 42.059 -0.480 0.000 0.893 825 L HN 0.207 nan 8.230 nan 0.000 0.433 826 A N 0.079 122.716 122.820 -0.304 0.000 1.915 826 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 826 A C 2.151 179.555 177.584 -0.301 0.000 1.198 826 A CA 2.372 54.205 52.037 -0.340 0.000 0.647 826 A CB -0.697 18.300 19.000 -0.004 0.000 0.825 826 A HN 0.493 nan 8.150 nan 0.000 0.456 827 E N -1.002 119.101 120.200 -0.162 0.000 2.031 827 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 827 E C 2.406 178.922 176.600 -0.141 0.000 0.994 827 E CA 1.334 57.669 56.400 -0.107 0.000 0.800 827 E CB -0.137 29.523 29.700 -0.066 0.000 0.752 827 E HN 0.576 nan 8.360 nan 0.000 0.447 828 R N 0.338 120.741 120.500 -0.161 0.000 2.094 828 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 828 R C 2.528 178.714 176.300 -0.190 0.000 1.137 828 R CA 1.344 57.359 56.100 -0.143 0.000 0.943 828 R CB -0.512 29.713 30.300 -0.124 0.000 0.850 828 R HN 0.179 nan 8.270 nan 0.000 0.433 829 L N 0.013 121.031 121.223 -0.341 0.000 2.043 829 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 829 L C 2.609 179.296 176.870 -0.305 0.000 1.075 829 L CA 1.503 56.075 54.840 -0.447 0.000 0.752 829 L CB -0.542 40.919 42.059 -0.997 0.000 0.891 829 L HN 0.337 nan 8.230 nan 0.000 0.432 830 A N -0.583 122.080 122.820 -0.263 0.000 1.968 830 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 830 A C 2.092 179.673 177.584 -0.005 0.000 1.169 830 A CA 1.115 53.143 52.037 -0.016 0.000 0.638 830 A CB -0.317 18.722 19.000 0.065 0.000 0.812 830 A HN 0.449 nan 8.150 nan 0.000 0.446 831 E N -0.055 120.120 120.200 -0.042 0.000 2.268 831 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 831 E C 1.111 177.705 176.600 -0.009 0.000 0.995 831 E CA 0.893 57.282 56.400 -0.018 0.000 0.836 831 E CB -0.083 29.599 29.700 -0.029 0.000 0.763 831 E HN 0.544 nan 8.360 nan 0.000 0.491 832 K N -0.043 120.344 120.400 -0.021 0.000 2.437 832 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 832 K C 0.353 176.967 176.600 0.023 0.000 1.024 832 K CA 0.284 56.569 56.287 -0.004 0.000 1.148 832 K CB 0.838 33.326 32.500 -0.019 0.000 0.860 832 K HN 0.127 nan 8.250 nan 0.000 0.515 833 G N 1.370 110.195 108.800 0.040 0.000 2.385 833 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.294 833 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.294 833 G C -0.312 174.650 174.900 0.103 0.000 1.070 833 G CA 0.133 45.276 45.100 0.073 0.000 1.172 833 G HN 0.421 nan 8.290 nan 0.000 0.516 834 A N -0.376 122.532 122.820 0.147 0.000 2.515 834 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 834 A C -0.314 177.469 177.584 0.332 0.000 1.094 834 A CA -0.324 51.840 52.037 0.211 0.000 0.718 834 A CB 2.273 21.392 19.000 0.198 0.000 1.307 834 A HN 1.437 nan 8.150 nan 0.000 0.408 835 V N 0.025 120.084 119.914 0.241 0.000 2.815 835 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 835 V C 0.679 176.682 176.094 -0.151 0.000 1.064 835 V CA 0.596 62.921 62.300 0.042 0.000 0.952 835 V CB 1.643 33.422 31.823 -0.072 0.000 1.020 835 V HN 2.090 nan 8.190 nan 0.000 0.439 836 G N 0.778 109.125 108.800 -0.754 0.000 2.356 836 G HA2 0.398 4.358 3.960 -0.000 0.000 0.288 836 G HA3 0.398 4.358 3.960 -0.000 0.000 0.288 836 G C -1.463 172.715 174.900 -1.204 0.000 1.302 836 G CA 0.080 44.708 45.100 -0.787 0.000 0.887 836 G HN 1.387 nan 8.290 nan 0.000 0.521 837 C N -0.237 118.744 119.300 -0.531 0.000 2.782 837 C HA 0.891 5.351 4.460 -0.000 0.000 0.328 837 C C -0.924 174.061 174.990 -0.008 0.000 1.145 837 C CA -0.508 58.342 59.018 -0.281 0.000 1.358 837 C CB 0.353 27.957 27.740 -0.225 0.000 1.841 837 C HN 0.954 nan 8.230 nan 0.000 0.477 841 K N 1.364 121.849 120.400 0.142 0.000 2.298 841 K HA 0.578 4.898 4.320 -0.000 0.000 0.280 841 K C 0.401 177.127 176.600 0.209 0.000 1.032 841 K CA 0.570 56.950 56.287 0.155 0.000 0.958 841 K CB 0.926 33.482 32.500 0.093 0.000 0.978 841 K HN 1.128 nan 8.250 nan 0.000 0.472 842 G N 1.992 110.960 108.800 0.280 0.000 3.176 842 G HA2 0.194 4.154 3.960 -0.000 0.000 0.272 842 G HA3 0.194 4.154 3.960 -0.000 0.000 0.272 842 G C -1.146 173.873 174.900 0.198 0.000 1.349 842 G CA -0.590 44.724 45.100 0.356 0.000 0.953 842 G HN 0.592 nan 8.290 nan 0.000 0.559 843 E N 0.722 121.038 120.200 0.192 0.000 2.081 843 E HA 0.317 4.667 4.350 -0.000 0.000 0.270 843 E C 1.170 177.806 176.600 0.060 0.000 1.180 843 E CA 0.863 57.325 56.400 0.103 0.000 0.926 843 E CB 0.504 30.261 29.700 0.095 0.000 1.035 843 E HN 1.165 nan 8.360 nan 0.000 0.418 844 G N 3.453 112.274 108.800 0.035 0.000 2.189 844 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 844 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 844 G C 0.367 175.247 174.900 -0.033 0.000 0.975 844 G CA 1.247 46.348 45.100 0.002 0.000 0.644 844 G HN 0.501 nan 8.290 nan 0.000 0.537 845 K N -1.164 119.206 120.400 -0.051 0.000 2.507 845 K HA 0.766 5.086 4.320 -0.000 0.000 0.284 845 K C -1.181 175.352 176.600 -0.111 0.000 1.038 845 K CA -0.754 55.454 56.287 -0.132 0.000 0.903 845 K CB 1.520 33.861 32.500 -0.265 0.000 1.531 845 K HN 0.468 nan 8.250 nan 0.000 0.430 846 V N 1.360 121.186 119.914 -0.148 0.000 2.495 846 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 846 V C -0.916 175.117 176.094 -0.101 0.000 1.031 846 V CA -0.742 61.543 62.300 -0.024 0.000 0.871 846 V CB 0.869 32.693 31.823 0.001 0.000 0.988 846 V HN 0.567 nan 8.190 nan 0.000 0.432 847 F N 3.263 123.209 119.950 -0.007 0.000 2.385 847 F HA 0.657 5.184 4.527 -0.000 0.000 0.336 847 F C 0.255 176.044 175.800 -0.017 0.000 1.100 847 F CA -0.637 57.357 58.000 -0.011 0.000 1.116 847 F CB 1.575 40.571 39.000 -0.008 0.000 1.166 847 F HN 0.145 nan 8.300 nan 0.000 0.511 848 V N 3.239 123.240 119.914 0.146 0.000 2.680 848 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 848 V C -0.828 175.304 176.094 0.063 0.000 1.052 848 V CA -0.836 61.503 62.300 0.066 0.000 0.908 848 V CB 2.220 34.044 31.823 0.002 0.000 1.001 848 V HN 0.492 nan 8.190 nan 0.000 0.431 849 V N 3.200 123.141 119.914 0.046 0.000 2.577 849 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 849 V C 0.007 176.138 176.094 0.062 0.000 1.052 849 V CA -0.431 61.908 62.300 0.066 0.000 0.891 849 V CB 2.003 33.877 31.823 0.085 0.000 1.017 849 V HN 1.041 nan 8.190 nan 0.000 0.436 850 T N 1.692 116.240 114.554 -0.010 0.000 2.948 850 T HA 0.965 5.315 4.350 -0.000 0.000 0.285 850 T C -0.689 173.985 174.700 -0.042 0.000 1.019 850 T CA -0.612 61.375 62.100 -0.189 0.000 1.013 850 T CB 2.207 70.920 68.868 -0.259 0.000 1.117 850 T HN 0.846 nan 8.240 nan 0.000 0.533 851 F N -2.280 117.644 119.950 -0.042 0.000 2.741 851 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 851 F C -0.819 174.985 175.800 0.007 0.000 1.149 851 F CA -1.170 56.819 58.000 -0.018 0.000 0.930 851 F CB 1.483 40.469 39.000 -0.023 0.000 1.312 851 F HN 0.748 nan 8.300 nan 0.000 0.450 852 S N 0.054 115.911 115.700 0.262 0.000 2.680 852 S HA 0.540 5.010 4.470 -0.000 0.000 0.262 852 S C -0.137 174.582 174.600 0.199 0.000 1.138 852 S CA 0.049 58.375 58.200 0.210 0.000 1.072 852 S CB 0.770 64.071 63.200 0.168 0.000 1.097 852 S HN 1.477 nan 8.310 nan 0.000 0.468 853 G N 3.278 112.199 108.800 0.201 0.000 3.591 853 G HA2 0.363 4.323 3.960 -0.000 0.000 0.282 853 G HA3 0.363 4.323 3.960 -0.000 0.000 0.282 853 G C 0.111 175.091 174.900 0.134 0.000 1.238 853 G CA -0.081 45.102 45.100 0.138 0.000 0.993 853 G HN 0.540 nan 8.290 nan 0.000 0.542 854 Q N -0.689 119.212 119.800 0.169 0.000 2.991 854 Q HA 0.243 4.583 4.340 -0.000 0.000 0.322 854 Q C 1.043 177.114 176.000 0.119 0.000 0.978 854 Q CA -0.749 55.159 55.803 0.175 0.000 0.787 854 Q CB 0.872 29.801 28.738 0.317 0.000 1.492 854 Q HN 0.301 nan 8.270 nan 0.000 0.498 855 K N -0.525 119.873 120.400 -0.004 0.000 2.152 855 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 855 K C 0.080 176.588 176.600 -0.153 0.000 1.048 855 K CA 1.285 57.483 56.287 -0.148 0.000 0.933 855 K CB -0.562 31.756 32.500 -0.303 0.000 0.721 855 K HN 0.289 nan 8.250 nan 0.000 0.447 856 Y N 2.224 122.558 120.300 0.056 0.000 2.683 856 Y HA -0.054 4.496 4.550 -0.000 0.000 0.340 856 Y C 0.541 176.505 175.900 0.107 0.000 1.245 856 Y CA -0.462 57.694 58.100 0.093 0.000 1.485 856 Y CB 0.193 38.712 38.460 0.098 0.000 1.328 856 Y HN 0.131 nan 8.280 nan 0.000 0.603 857 D N 2.134 122.697 120.400 0.272 0.000 2.317 857 D HA 0.240 4.880 4.640 -0.000 0.000 0.234 857 D C 0.756 177.105 176.300 0.083 0.000 1.112 857 D CA 0.087 54.179 54.000 0.152 0.000 0.840 857 D CB 1.526 42.398 40.800 0.121 0.000 1.078 857 D HN 0.741 nan 8.370 nan 0.000 0.486 858 A N 5.566 128.413 122.820 0.045 0.000 1.971 858 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 858 A C 2.108 179.640 177.584 -0.087 0.000 1.182 858 A CA 1.514 53.532 52.037 -0.032 0.000 0.649 858 A CB -0.249 18.761 19.000 0.017 0.000 0.818 858 A HN 0.734 nan 8.150 nan 0.000 0.458 859 R N -0.970 119.505 120.500 -0.042 0.000 2.062 859 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 859 R C 2.203 178.444 176.300 -0.099 0.000 1.136 859 R CA 1.161 57.229 56.100 -0.054 0.000 0.948 859 R CB -0.436 29.856 30.300 -0.012 0.000 0.845 859 R HN 0.544 nan 8.270 nan 0.000 0.430 860 E N 1.178 121.341 120.200 -0.062 0.000 2.086 860 E HA -0.274 4.075 4.350 -0.000 0.000 0.205 860 E C 2.086 178.457 176.600 -0.382 0.000 1.027 860 E CA 1.345 57.701 56.400 -0.074 0.000 0.830 860 E CB -0.370 29.419 29.700 0.149 0.000 0.751 860 E HN 0.296 nan 8.360 nan 0.000 0.456 861 L N 0.762 121.584 121.223 -0.668 0.000 2.012 861 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 861 L C 2.693 179.258 176.870 -0.508 0.000 1.073 861 L CA 0.884 55.133 54.840 -0.985 0.000 0.748 861 L CB -0.238 41.320 42.059 -0.836 0.000 0.891 861 L HN 0.190 nan 8.230 nan 0.000 0.431 862 L N -0.387 120.648 121.223 -0.313 0.000 2.012 862 L HA -0.315 4.025 4.340 -0.000 0.000 0.210 862 L C 2.844 179.611 176.870 -0.172 0.000 1.073 862 L CA 1.521 56.240 54.840 -0.201 0.000 0.748 862 L CB -0.384 41.599 42.059 -0.127 0.000 0.891 862 L HN 0.316 nan 8.230 nan 0.000 0.431 863 R N -0.333 120.073 120.500 -0.156 0.000 2.119 863 R HA -0.288 4.052 4.340 -0.000 0.000 0.246 863 R C 2.138 178.369 176.300 -0.115 0.000 1.146 863 R CA 2.237 58.273 56.100 -0.107 0.000 0.962 863 R CB -0.127 30.127 30.300 -0.076 0.000 0.863 863 R HN 0.373 nan 8.270 nan 0.000 0.442 864 E N 0.488 120.579 120.200 -0.182 0.000 2.028 864 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 864 E C 1.811 178.333 176.600 -0.130 0.000 0.988 864 E CA 1.443 57.749 56.400 -0.156 0.000 0.799 864 E CB -0.252 29.293 29.700 -0.258 0.000 0.755 864 E HN 0.427 nan 8.360 nan 0.000 0.447 865 I N -0.629 119.840 120.570 -0.168 0.000 2.394 865 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 865 I C 2.019 178.083 176.117 -0.089 0.000 1.136 865 I CA 2.031 63.258 61.300 -0.122 0.000 1.425 865 I CB -0.669 37.246 38.000 -0.141 0.000 1.079 865 I HN 0.096 nan 8.210 nan 0.000 0.425 866 G N 0.453 109.198 108.800 -0.092 0.000 2.422 866 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 866 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 866 G C 1.894 176.761 174.900 -0.055 0.000 1.146 866 G CA 0.723 45.782 45.100 -0.069 0.000 0.769 866 G HN 0.465 nan 8.290 nan 0.000 0.547 867 R N -0.324 120.144 120.500 -0.053 0.000 2.152 867 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 867 R C 2.264 178.545 176.300 -0.031 0.000 1.117 867 R CA 1.119 57.197 56.100 -0.037 0.000 0.981 867 R CB -0.092 30.189 30.300 -0.031 0.000 0.870 867 R HN 0.310 nan 8.270 nan 0.000 0.451 868 V N -0.551 119.341 119.914 -0.037 0.000 2.825 868 V HA 0.081 4.201 4.120 -0.000 0.000 0.246 868 V C 1.732 177.808 176.094 -0.029 0.000 1.068 868 V CA 1.407 63.689 62.300 -0.029 0.000 1.088 868 V CB 0.609 32.414 31.823 -0.030 0.000 0.733 868 V HN 0.425 nan 8.190 nan 0.000 0.468 869 A N -1.151 121.647 122.820 -0.035 0.000 2.308 869 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 869 A C 0.426 177.990 177.584 -0.035 0.000 1.216 869 A CA -0.094 51.923 52.037 -0.033 0.000 0.864 869 A CB -0.016 18.963 19.000 -0.036 0.000 0.902 869 A HN 0.319 nan 8.150 nan 0.000 0.499 870 K N -0.850 119.529 120.400 -0.035 0.000 6.281 870 K HA -0.089 4.231 4.320 -0.000 0.000 0.629 870 K C 0.007 176.581 176.600 -0.044 0.000 1.517 870 K CA 0.977 57.243 56.287 -0.035 0.000 1.607 870 K CB -1.979 30.503 32.500 -0.030 0.000 1.837 870 K HN 1.503 nan 8.250 nan 0.000 0.354 871 G N -0.764 108.009 108.800 -0.046 0.000 2.320 871 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 871 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 871 G C -1.546 173.323 174.900 -0.052 0.000 1.306 871 G CA 0.209 45.276 45.100 -0.055 0.000 0.836 871 G HN 0.731 nan 8.290 nan 0.000 0.517 872 S N -2.161 113.506 115.700 -0.055 0.000 2.587 872 S HA 0.928 5.398 4.470 -0.000 0.000 0.269 872 S C -0.064 174.509 174.600 -0.045 0.000 1.154 872 S CA 0.848 59.020 58.200 -0.048 0.000 0.824 872 S CB 1.350 64.526 63.200 -0.039 0.000 1.118 872 S HN 2.464 nan 8.310 nan 0.000 0.462 873 G N 0.079 108.856 108.800 -0.037 0.000 2.578 873 G HA2 0.746 4.706 3.960 -0.000 0.000 0.302 873 G HA3 0.746 4.706 3.960 -0.000 0.000 0.302 873 G C -0.242 174.646 174.900 -0.020 0.000 1.243 873 G CA 0.131 45.216 45.100 -0.026 0.000 0.843 873 G HN 1.523 nan 8.290 nan 0.000 0.486 874 G N -2.685 106.109 108.800 -0.011 0.000 2.570 874 G HA2 0.932 4.892 3.960 -0.000 0.000 0.310 874 G HA3 0.932 4.892 3.960 -0.000 0.000 0.310 874 G C -0.101 174.799 174.900 0.000 0.000 1.266 874 G CA 0.835 45.930 45.100 -0.008 0.000 0.825 874 G HN 2.318 nan 8.290 nan 0.000 0.483 875 G N -1.322 107.481 108.800 0.005 0.000 2.332 875 G HA2 0.432 4.392 3.960 -0.000 0.000 0.265 875 G HA3 0.432 4.392 3.960 -0.000 0.000 0.265 875 G C -0.837 174.071 174.900 0.014 0.000 1.329 875 G CA -0.412 44.695 45.100 0.012 0.000 0.949 875 G HN 0.685 nan 8.290 nan 0.000 0.476 876 R N -0.108 120.404 120.500 0.020 0.000 2.730 876 R HA 0.508 4.848 4.340 -0.000 0.000 0.228 876 R C 1.406 177.724 176.300 0.030 0.000 1.312 876 R CA -0.450 55.664 56.100 0.024 0.000 1.093 876 R CB 0.636 30.950 30.300 0.025 0.000 1.583 876 R HN 0.480 nan 8.270 nan 0.000 0.535 877 K N 0.904 121.325 120.400 0.035 0.000 2.097 877 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 877 K C 1.117 177.753 176.600 0.060 0.000 1.049 877 K CA 1.811 58.126 56.287 0.045 0.000 0.933 877 K CB -0.005 32.520 32.500 0.043 0.000 0.717 877 K HN 0.592 nan 8.250 nan 0.000 0.442 878 D N -0.338 120.100 120.400 0.062 0.000 2.366 878 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 878 D C 0.318 176.684 176.300 0.110 0.000 1.022 878 D CA 0.211 54.263 54.000 0.088 0.000 0.868 878 D CB 0.412 41.257 40.800 0.076 0.000 0.953 878 D HN -0.076 nan 8.370 nan 0.000 0.514 879 V N 0.190 120.152 119.914 0.080 0.000 2.971 879 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 879 V C -1.082 175.044 176.094 0.053 0.000 1.130 879 V CA -1.030 61.325 62.300 0.091 0.000 0.964 879 V CB 2.089 33.955 31.823 0.073 0.000 1.029 879 V HN 0.384 nan 8.190 nan 0.000 0.427 880 A N 2.895 125.745 122.820 0.049 0.000 2.488 880 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 880 A C -1.266 176.332 177.584 0.023 0.000 1.045 880 A CA -0.625 51.424 52.037 0.020 0.000 0.703 880 A CB 1.831 20.825 19.000 -0.011 0.000 1.271 880 A HN 0.713 nan 8.150 nan 0.000 0.400 881 Q N 0.192 120.007 119.800 0.026 0.000 2.214 881 Q HA 0.800 5.140 4.340 -0.000 0.000 0.251 881 Q C 0.361 176.374 176.000 0.022 0.000 0.936 881 Q CA 0.401 56.228 55.803 0.041 0.000 0.894 881 Q CB 1.937 30.707 28.738 0.053 0.000 1.252 881 Q HN 1.407 nan 8.270 nan 0.000 0.448 882 G N -0.871 107.945 108.800 0.027 0.000 2.523 882 G HA2 0.668 4.628 3.960 -0.000 0.000 0.291 882 G HA3 0.668 4.628 3.960 -0.000 0.000 0.291 882 G C -1.922 172.956 174.900 -0.037 0.000 1.450 882 G CA -0.228 44.865 45.100 -0.013 0.000 0.790 882 G HN 0.659 nan 8.290 nan 0.000 0.496 883 A N -0.652 122.113 122.820 -0.091 0.000 2.374 883 A HA 0.956 5.276 4.320 -0.000 0.000 0.317 883 A C -0.967 176.539 177.584 -0.130 0.000 1.094 883 A CA -0.785 51.147 52.037 -0.175 0.000 0.765 883 A CB 2.199 21.049 19.000 -0.249 0.000 1.268 883 A HN 1.632 nan 8.150 nan 0.000 0.438 884 V N 1.177 121.008 119.914 -0.138 0.000 3.049 884 V HA 0.284 4.404 4.120 -0.000 0.000 0.309 884 V C 0.803 176.843 176.094 -0.091 0.000 1.148 884 V CA -0.119 62.126 62.300 -0.092 0.000 0.990 884 V CB 2.133 33.918 31.823 -0.063 0.000 1.039 884 V HN 1.145 nan 8.190 nan 0.000 0.430 885 Q N 1.829 121.590 119.800 -0.066 0.000 2.250 885 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 885 Q C 0.770 176.749 176.000 -0.036 0.000 0.941 885 Q CA 0.576 56.346 55.803 -0.055 0.000 0.872 885 Q CB 0.606 29.317 28.738 -0.045 0.000 0.965 885 Q HN 0.690 nan 8.270 nan 0.000 0.480 886 Q N 1.030 120.812 119.800 -0.029 0.000 2.293 886 Q HA 0.370 4.710 4.340 -0.000 0.000 0.261 886 Q C -1.376 174.617 176.000 -0.012 0.000 0.960 886 Q CA -0.560 55.233 55.803 -0.018 0.000 0.882 886 Q CB 1.540 30.268 28.738 -0.017 0.000 1.275 886 Q HN 0.383 nan 8.270 nan 0.000 0.445 887 L N 6.487 127.709 121.223 -0.002 0.000 2.283 887 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 887 L C -0.882 175.989 176.870 0.003 0.000 1.073 887 L CA -0.262 54.583 54.840 0.008 0.000 0.822 887 L CB 0.270 42.341 42.059 0.021 0.000 1.186 887 L HN 0.753 nan 8.230 nan 0.000 0.436 888 L N 3.646 124.868 121.223 -0.002 0.000 2.436 888 L HA 0.186 4.526 4.340 -0.000 0.000 0.265 888 L C 0.339 177.207 176.870 -0.003 0.000 1.168 888 L CA -0.325 54.510 54.840 -0.007 0.000 0.815 888 L CB 0.806 42.855 42.059 -0.017 0.000 1.109 888 L HN 0.603 nan 8.230 nan 0.000 0.462 889 D N 0.561 120.956 120.400 -0.007 0.000 2.383 889 D HA 0.061 4.701 4.640 -0.000 0.000 0.248 889 D C 0.938 177.231 176.300 -0.011 0.000 1.170 889 D CA -0.235 53.762 54.000 -0.006 0.000 0.977 889 D CB 0.970 41.765 40.800 -0.009 0.000 1.120 889 D HN 0.382 nan 8.370 nan 0.000 0.481 890 R N 0.364 120.858 120.500 -0.010 0.000 2.092 890 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 890 R C 1.434 177.712 176.300 -0.038 0.000 1.119 890 R CA 0.977 57.067 56.100 -0.017 0.000 0.970 890 R CB 0.063 30.357 30.300 -0.010 0.000 0.864 890 R HN 0.469 nan 8.270 nan 0.000 0.440 891 E N 1.175 121.352 120.200 -0.039 0.000 2.038 891 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 891 E C 0.498 177.066 176.600 -0.054 0.000 1.000 891 E CA 1.050 57.416 56.400 -0.056 0.000 0.803 891 E CB -0.287 29.388 29.700 -0.042 0.000 0.750 891 E HN 0.507 nan 8.360 nan 0.000 0.448 895 D N 0.834 121.189 120.400 -0.075 0.000 2.106 895 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 895 D C 1.874 178.191 176.300 0.028 0.000 0.997 895 D CA 2.134 56.115 54.000 -0.033 0.000 0.834 895 D CB 0.359 41.141 40.800 -0.030 0.000 0.956 895 D HN 0.109 nan 8.370 nan 0.000 0.448 896 V N 1.530 121.449 119.914 0.009 0.000 2.270 896 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 896 V C 2.595 178.711 176.094 0.037 0.000 1.043 896 V CA 1.097 63.403 62.300 0.010 0.000 1.014 896 V CB -0.374 31.428 31.823 -0.035 0.000 0.645 896 V HN 0.221 nan 8.190 nan 0.000 0.447 897 I N -1.053 119.534 120.570 0.029 0.000 2.335 897 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 897 I C 2.311 178.476 176.117 0.080 0.000 1.129 897 I CA 1.727 63.050 61.300 0.038 0.000 1.402 897 I CB -0.416 37.598 38.000 0.022 0.000 1.069 897 I HN 0.236 nan 8.210 nan 0.000 0.424 898 F N 0.792 120.656 119.950 -0.143 0.000 2.187 898 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 898 F C 2.696 178.367 175.800 -0.216 0.000 1.091 898 F CA 1.051 58.916 58.000 -0.225 0.000 1.308 898 F CB -0.642 38.308 39.000 -0.083 0.000 1.030 898 F HN -0.125 nan 8.300 nan 0.000 0.487 899 R N -0.324 120.229 120.500 0.090 0.000 2.094 899 R HA -0.267 4.072 4.340 -0.000 0.000 0.239 899 R C 2.389 178.677 176.300 -0.019 0.000 1.137 899 R CA 2.132 58.259 56.100 0.044 0.000 0.943 899 R CB -0.909 29.433 30.300 0.069 0.000 0.850 899 R HN 0.269 nan 8.270 nan 0.000 0.433 900 F N 1.223 121.076 119.950 -0.161 0.000 2.095 900 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 900 F C 1.783 177.370 175.800 -0.356 0.000 1.104 900 F CA 1.574 59.437 58.000 -0.229 0.000 1.232 900 F CB -0.364 38.471 39.000 -0.274 0.000 0.987 900 F HN 0.026 nan 8.300 nan 0.000 0.475 901 L N -0.522 120.265 121.223 -0.726 0.000 2.083 901 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 901 L C 2.504 178.932 176.870 -0.737 0.000 1.083 901 L CA 1.487 55.658 54.840 -1.115 0.000 0.752 901 L CB -0.836 40.196 42.059 -1.711 0.000 0.899 901 L HN 0.135 nan 8.230 nan 0.000 0.433 902 S N -0.463 114.938 115.700 -0.498 0.000 2.387 902 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 902 S C 1.740 176.327 174.600 -0.023 0.000 1.026 902 S CA 1.054 59.183 58.200 -0.118 0.000 0.972 902 S CB -0.120 63.075 63.200 -0.008 0.000 0.814 902 S HN 0.489 nan 8.310 nan 0.000 0.477 903 E N 0.567 120.747 120.200 -0.032 0.000 2.072 903 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 903 E C 0.963 177.611 176.600 0.080 0.000 0.985 903 E CA 1.002 57.437 56.400 0.059 0.000 0.801 903 E CB -0.203 29.575 29.700 0.129 0.000 0.750 903 E HN 0.540 nan 8.360 nan 0.000 0.452 904 H N -0.232 118.725 119.070 -0.189 0.000 2.607 904 H HA 0.138 4.694 4.556 -0.000 0.000 0.288 904 H C 0.506 175.818 175.328 -0.026 0.000 1.058 904 H CA 0.490 56.465 56.048 -0.122 0.000 1.178 904 H CB 0.171 29.835 29.762 -0.164 0.000 1.340 904 H HN 0.069 nan 8.280 nan 0.000 0.591 905 E N -0.147 120.115 120.200 0.103 0.000 2.810 905 E HA 0.295 4.645 4.350 -0.000 0.000 0.214 905 E C 0.265 176.913 176.600 0.079 0.000 0.980 905 E CA -0.134 56.343 56.400 0.129 0.000 1.159 905 E CB 0.494 30.346 29.700 0.253 0.000 1.047 905 E HN 0.375 nan 8.360 nan 0.000 0.484 906 G N 0.000 108.822 108.800 0.037 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 45.113 45.100 0.022 0.000 0.502 906 G HN 0.000 nan 8.290 nan 0.000 0.925