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 1nkn_1_B DATA FIRST_RESID 843 DATA SEQUENCE EEEMKEQLKQ MDKMKEDLAK TERIKKELEE QNVTLLEQKN DLFGSMKQLE DATA SEQUENCE DKVEELLSKN YHLENEVARL KKLVGE 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 843 E HA 0.000 nan 4.350 nan 0.000 0.000 843 E C 0.000 176.600 176.600 -0.000 0.000 0.000 843 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 843 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 844 E N 1.661 121.861 120.200 -0.000 0.000 2.403 844 E HA 0.004 4.353 4.350 -0.000 0.000 0.188 844 E C 1.273 177.873 176.600 -0.000 0.000 1.056 844 E CA 0.126 56.526 56.400 -0.000 0.000 0.892 844 E CB 0.290 29.990 29.700 -0.000 0.000 1.049 844 E HN 0.220 nan 8.360 nan 0.000 0.465 845 E N 0.141 120.341 120.200 -0.000 0.000 2.482 845 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 845 E C 1.752 178.352 176.600 -0.000 0.000 1.047 845 E CA 0.615 57.015 56.400 -0.000 0.000 0.869 845 E CB 0.085 29.785 29.700 -0.000 0.000 0.836 845 E HN 0.397 nan 8.360 nan 0.000 0.520 846 M N -0.079 119.521 119.600 -0.000 0.000 2.159 846 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 846 M C 1.909 178.209 176.300 -0.000 0.000 1.063 846 M CA 1.513 56.813 55.300 -0.000 0.000 1.110 846 M CB -0.355 32.245 32.600 -0.000 0.000 1.374 846 M HN -0.211 nan 8.290 nan 0.000 0.411 847 K N 0.611 121.011 120.400 -0.000 0.000 2.211 847 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 847 K C 2.047 178.647 176.600 -0.000 0.000 1.047 847 K CA 1.821 58.108 56.287 -0.000 0.000 0.935 847 K CB -0.291 32.209 32.500 -0.000 0.000 0.728 847 K HN 0.611 nan 8.250 nan 0.000 0.452 848 E N 0.904 121.104 120.200 -0.000 0.000 2.047 848 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 848 E C 1.777 178.377 176.600 -0.000 0.000 0.987 848 E CA 1.582 57.981 56.400 -0.000 0.000 0.799 848 E CB 0.015 29.715 29.700 -0.000 0.000 0.752 848 E HN 0.319 nan 8.360 nan 0.000 0.449 849 Q N -0.703 119.097 119.800 -0.000 0.000 2.269 849 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 849 Q C 1.951 177.950 176.000 -0.000 0.000 0.946 849 Q CA 0.450 56.252 55.803 -0.000 0.000 0.877 849 Q CB 0.066 28.804 28.738 -0.000 0.000 0.963 849 Q HN 0.235 nan 8.270 nan 0.000 0.472 850 L N 1.207 122.430 121.223 -0.000 0.000 2.201 850 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 850 L C 2.031 178.901 176.870 -0.000 0.000 1.105 850 L CA 1.692 56.532 54.840 -0.000 0.000 0.775 850 L CB -0.144 41.915 42.059 -0.000 0.000 0.913 850 L HN -0.033 nan 8.230 nan 0.000 0.440 851 K N -0.734 119.666 120.400 -0.000 0.000 2.168 851 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 851 K C 2.104 178.703 176.600 -0.000 0.000 1.049 851 K CA 1.329 57.615 56.287 -0.000 0.000 0.974 851 K CB -0.351 32.148 32.500 -0.000 0.000 0.792 851 K HN 0.391 nan 8.250 nan 0.000 0.463 852 Q N -0.247 119.553 119.800 -0.000 0.000 2.248 852 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 852 Q C 1.874 177.873 176.000 -0.001 0.000 0.984 852 Q CA 1.893 57.696 55.803 -0.001 0.000 0.875 852 Q CB -0.129 28.609 28.738 -0.001 0.000 0.910 852 Q HN 0.375 nan 8.270 nan 0.000 0.433 853 M N 0.414 120.013 119.600 -0.001 0.000 2.156 853 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 853 M C 1.215 177.515 176.300 -0.001 0.000 1.067 853 M CA 1.710 57.010 55.300 -0.001 0.000 1.131 853 M CB -0.095 32.504 32.600 -0.001 0.000 1.368 853 M HN 0.120 nan 8.290 nan 0.000 0.416 854 D N -0.138 120.262 120.400 -0.001 0.000 2.117 854 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 854 D C 1.845 178.145 176.300 -0.001 0.000 0.982 854 D CA 1.250 55.249 54.000 -0.001 0.000 0.828 854 D CB -0.132 40.668 40.800 -0.000 0.000 0.967 854 D HN 0.268 nan 8.370 nan 0.000 0.464 855 K N 0.874 121.274 120.400 -0.001 0.000 2.148 855 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 855 K C 1.974 178.574 176.600 -0.001 0.000 1.050 855 K CA 0.722 57.008 56.287 -0.001 0.000 0.942 855 K CB -0.342 32.157 32.500 -0.001 0.000 0.724 855 K HN 0.064 nan 8.250 nan 0.000 0.446 856 M N 0.003 119.602 119.600 -0.001 0.000 2.254 856 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 856 M C 1.567 177.867 176.300 -0.001 0.000 1.066 856 M CA 1.482 56.782 55.300 -0.001 0.000 1.123 856 M CB 0.081 32.680 32.600 -0.001 0.000 1.388 856 M HN 0.006 nan 8.290 nan 0.000 0.425 857 K N 0.212 120.612 120.400 -0.001 0.000 2.147 857 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 857 K C 1.766 178.366 176.600 -0.001 0.000 1.049 857 K CA 1.866 58.153 56.287 -0.001 0.000 0.936 857 K CB -0.146 32.353 32.500 -0.001 0.000 0.722 857 K HN 0.636 nan 8.250 nan 0.000 0.446 858 E N 0.394 120.594 120.200 -0.001 0.000 2.190 858 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 858 E C 1.047 177.646 176.600 -0.001 0.000 0.978 858 E CA 0.832 57.232 56.400 -0.001 0.000 0.839 858 E CB 0.017 29.716 29.700 -0.001 0.000 0.787 858 E HN 0.059 nan 8.360 nan 0.000 0.473 859 D N 0.813 121.213 120.400 -0.001 0.000 2.178 859 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 859 D C 1.803 178.102 176.300 -0.001 0.000 0.980 859 D CA 0.584 54.584 54.000 -0.001 0.000 0.842 859 D CB -0.009 40.791 40.800 -0.001 0.000 0.948 859 D HN 0.186 nan 8.370 nan 0.000 0.472 860 L N 0.427 121.649 121.223 -0.001 0.000 2.072 860 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 860 L C 2.035 178.904 176.870 -0.001 0.000 1.079 860 L CA 1.558 56.397 54.840 -0.001 0.000 0.752 860 L CB -0.717 41.341 42.059 -0.001 0.000 0.906 860 L HN -0.032 nan 8.230 nan 0.000 0.436 861 A N -0.572 122.247 122.820 -0.001 0.000 1.930 861 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 861 A C 2.430 180.014 177.584 -0.001 0.000 1.175 861 A CA 1.829 53.866 52.037 -0.001 0.000 0.627 861 A CB -0.576 18.424 19.000 -0.001 0.000 0.815 861 A HN 0.502 nan 8.150 nan 0.000 0.443 862 K N -0.632 119.768 120.400 -0.001 0.000 1.984 862 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 862 K C 1.986 178.585 176.600 -0.001 0.000 1.046 862 K CA 1.926 58.212 56.287 -0.001 0.000 0.934 862 K CB -0.486 32.014 32.500 -0.001 0.000 0.717 862 K HN 0.401 nan 8.250 nan 0.000 0.438 863 T N 1.683 116.236 114.554 -0.001 0.000 2.720 863 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 863 T C 1.686 176.385 174.700 -0.002 0.000 1.037 863 T CA 1.258 63.357 62.100 -0.001 0.000 1.144 863 T CB -0.177 68.690 68.868 -0.001 0.000 0.864 863 T HN 0.297 nan 8.240 nan 0.000 0.444 864 E N 0.922 121.121 120.200 -0.002 0.000 2.106 864 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 864 E C 2.384 178.983 176.600 -0.002 0.000 0.984 864 E CA 0.787 57.186 56.400 -0.002 0.000 0.806 864 E CB -0.187 29.512 29.700 -0.002 0.000 0.750 864 E HN 0.440 nan 8.360 nan 0.000 0.458 865 R N 0.500 120.999 120.500 -0.001 0.000 2.075 865 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 865 R C 2.457 178.756 176.300 -0.001 0.000 1.126 865 R CA 1.076 57.175 56.100 -0.001 0.000 0.963 865 R CB -0.215 30.084 30.300 -0.001 0.000 0.858 865 R HN 0.118 nan 8.270 nan 0.000 0.435 866 I N 0.942 121.511 120.570 -0.001 0.000 2.252 866 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 866 I C 2.616 178.732 176.117 -0.002 0.000 1.102 866 I CA 1.226 62.525 61.300 -0.001 0.000 1.385 866 I CB -0.350 37.649 38.000 -0.001 0.000 1.064 866 I HN 0.277 nan 8.210 nan 0.000 0.414 867 K N 1.663 122.061 120.400 -0.002 0.000 2.009 867 K HA -0.230 4.089 4.320 -0.000 0.000 0.210 867 K C 2.134 178.732 176.600 -0.003 0.000 1.049 867 K CA 1.690 57.976 56.287 -0.002 0.000 0.929 867 K CB -0.007 32.491 32.500 -0.003 0.000 0.714 867 K HN 0.187 nan 8.250 nan 0.000 0.440 868 K N 0.421 120.820 120.400 -0.002 0.000 2.147 868 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 868 K C 2.104 178.703 176.600 -0.002 0.000 1.049 868 K CA 1.632 57.918 56.287 -0.002 0.000 0.936 868 K CB -0.031 32.468 32.500 -0.002 0.000 0.722 868 K HN 0.272 nan 8.250 nan 0.000 0.446 869 E N 0.837 121.036 120.200 -0.002 0.000 2.051 869 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 869 E C 1.985 178.584 176.600 -0.002 0.000 0.991 869 E CA 0.937 57.336 56.400 -0.002 0.000 0.799 869 E CB 0.018 29.717 29.700 -0.001 0.000 0.748 869 E HN 0.180 nan 8.360 nan 0.000 0.449 870 L N 0.873 122.095 121.223 -0.002 0.000 2.046 870 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 870 L C 2.304 179.172 176.870 -0.003 0.000 1.077 870 L CA 1.332 56.170 54.840 -0.003 0.000 0.747 870 L CB -0.428 41.629 42.059 -0.003 0.000 0.896 870 L HN 0.187 nan 8.230 nan 0.000 0.432 871 E N -0.257 119.941 120.200 -0.004 0.000 2.058 871 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 871 E C 1.989 178.586 176.600 -0.004 0.000 0.997 871 E CA 1.431 57.828 56.400 -0.004 0.000 0.801 871 E CB -0.115 29.582 29.700 -0.004 0.000 0.746 871 E HN 0.360 nan 8.360 nan 0.000 0.450 872 E N 1.534 121.733 120.200 -0.003 0.000 2.023 872 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 872 E C 2.085 178.684 176.600 -0.002 0.000 1.003 872 E CA 1.778 58.177 56.400 -0.002 0.000 0.809 872 E CB -0.142 29.558 29.700 -0.002 0.000 0.755 872 E HN 0.275 nan 8.360 nan 0.000 0.449 873 Q N -0.149 119.649 119.800 -0.002 0.000 2.096 873 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 873 Q C 1.998 177.997 176.000 -0.002 0.000 0.982 873 Q CA 1.477 57.279 55.803 -0.001 0.000 0.850 873 Q CB -0.369 28.368 28.738 -0.001 0.000 0.901 873 Q HN 0.267 nan 8.270 nan 0.000 0.422 874 N N 0.335 119.032 118.700 -0.004 0.000 2.223 874 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 874 N C 1.764 177.270 175.510 -0.007 0.000 1.016 874 N CA 0.780 53.826 53.050 -0.006 0.000 0.863 874 N CB -0.244 38.239 38.487 -0.007 0.000 0.983 874 N HN 0.039 nan 8.380 nan 0.000 0.429 875 V N 0.509 120.419 119.914 -0.006 0.000 2.548 875 V HA -0.154 3.966 4.120 -0.000 0.000 0.249 875 V C 2.033 178.125 176.094 -0.004 0.000 1.055 875 V CA 1.547 63.843 62.300 -0.006 0.000 1.065 875 V CB -0.648 31.172 31.823 -0.005 0.000 0.681 875 V HN 0.344 nan 8.190 nan 0.000 0.462 876 T N 0.370 114.923 114.554 -0.002 0.000 2.701 876 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 876 T C 1.885 176.586 174.700 0.001 0.000 1.040 876 T CA 1.394 63.495 62.100 0.001 0.000 1.147 876 T CB -0.255 68.614 68.868 0.001 0.000 0.865 876 T HN 0.290 nan 8.240 nan 0.000 0.426 877 L N 0.525 121.748 121.223 0.000 0.000 2.079 877 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 877 L C 2.485 179.355 176.870 -0.001 0.000 1.081 877 L CA 0.964 55.805 54.840 0.001 0.000 0.752 877 L CB -0.552 41.507 42.059 -0.001 0.000 0.896 877 L HN 0.241 nan 8.230 nan 0.000 0.433 878 L N -0.401 120.819 121.223 -0.006 0.000 2.046 878 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 878 L C 2.645 179.511 176.870 -0.007 0.000 1.077 878 L CA 1.391 56.223 54.840 -0.013 0.000 0.747 878 L CB -0.195 41.853 42.059 -0.018 0.000 0.896 878 L HN 0.326 nan 8.230 nan 0.000 0.432 879 E N -0.722 119.478 120.200 -0.000 0.000 2.072 879 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 879 E C 2.098 178.708 176.600 0.016 0.000 0.985 879 E CA 1.087 57.491 56.400 0.006 0.000 0.801 879 E CB -0.133 29.571 29.700 0.006 0.000 0.750 879 E HN 0.618 nan 8.360 nan 0.000 0.452 880 Q N 0.838 120.647 119.800 0.015 0.000 2.170 880 Q HA -0.122 4.217 4.340 -0.000 0.000 0.203 880 Q C 2.093 178.113 176.000 0.033 0.000 0.976 880 Q CA 0.902 56.718 55.803 0.022 0.000 0.858 880 Q CB -0.072 28.676 28.738 0.017 0.000 0.907 880 Q HN 0.106 nan 8.270 nan 0.000 0.433 881 K N 0.874 121.290 120.400 0.027 0.000 2.103 881 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 881 K C 1.437 178.078 176.600 0.069 0.000 1.052 881 K CA 1.000 57.310 56.287 0.038 0.000 0.945 881 K CB 0.079 32.583 32.500 0.006 0.000 0.722 881 K HN 0.275 nan 8.250 nan 0.000 0.443 882 N N 0.483 119.211 118.700 0.047 0.000 2.171 882 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 882 N C 1.215 176.802 175.510 0.128 0.000 1.021 882 N CA 0.992 54.089 53.050 0.078 0.000 0.854 882 N CB -0.008 38.498 38.487 0.033 0.000 0.994 882 N HN 0.111 nan 8.380 nan 0.000 0.426 883 D N 1.210 121.658 120.400 0.080 0.000 2.123 883 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 883 D C 2.028 178.373 176.300 0.075 0.000 0.992 883 D CA 0.733 54.773 54.000 0.067 0.000 0.833 883 D CB -0.243 40.581 40.800 0.041 0.000 0.954 883 D HN 0.209 nan 8.370 nan 0.000 0.455 884 L N -0.580 120.695 121.223 0.085 0.000 2.046 884 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 884 L C 2.285 179.215 176.870 0.100 0.000 1.077 884 L CA 0.664 55.550 54.840 0.077 0.000 0.747 884 L CB -0.377 41.728 42.059 0.078 0.000 0.896 884 L HN -0.005 nan 8.230 nan 0.000 0.432 885 F N 0.926 120.876 119.950 -0.001 0.000 2.171 885 F HA -0.141 4.386 4.527 0.000 0.000 0.300 885 F C 2.212 178.011 175.800 -0.001 0.000 1.090 885 F CA 1.455 59.454 58.000 -0.001 0.000 1.293 885 F CB -0.539 38.461 39.000 -0.001 0.000 1.013 885 F HN -0.018 nan 8.300 nan 0.000 0.486 886 G N -1.144 107.719 108.800 0.104 0.000 2.402 886 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 886 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 886 G C 1.861 176.728 174.900 -0.055 0.000 1.162 886 G CA 0.906 46.015 45.100 0.016 0.000 0.777 886 G HN 0.395 nan 8.290 nan 0.000 0.539 887 S N 0.128 115.809 115.700 -0.033 0.000 2.359 887 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 887 S C 2.227 176.777 174.600 -0.084 0.000 1.035 887 S CA 1.592 59.766 58.200 -0.042 0.000 1.018 887 S CB -0.349 62.839 63.200 -0.020 0.000 0.876 887 S HN 0.443 nan 8.310 nan 0.000 0.448 888 M N 1.335 120.859 119.600 -0.126 0.000 2.082 888 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 888 M C 1.795 177.967 176.300 -0.212 0.000 1.069 888 M CA 1.553 56.749 55.300 -0.173 0.000 1.102 888 M CB -0.204 32.252 32.600 -0.240 0.000 1.336 888 M HN 0.072 nan 8.290 nan 0.000 0.404 889 K N 0.328 120.551 120.400 -0.295 0.000 2.032 889 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 889 K C 1.869 178.391 176.600 -0.130 0.000 1.048 889 K CA 1.914 58.055 56.287 -0.244 0.000 0.927 889 K CB -0.770 31.589 32.500 -0.235 0.000 0.712 889 K HN 0.635 nan 8.250 nan 0.000 0.441 890 Q N 0.609 120.350 119.800 -0.098 0.000 2.096 890 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 890 Q C 2.390 178.357 176.000 -0.056 0.000 0.982 890 Q CA 1.056 56.823 55.803 -0.060 0.000 0.850 890 Q CB -0.232 28.480 28.738 -0.043 0.000 0.901 890 Q HN 0.254 nan 8.270 nan 0.000 0.422 891 L N 0.785 121.969 121.223 -0.065 0.000 2.042 891 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 891 L C 2.296 179.134 176.870 -0.053 0.000 1.076 891 L CA 1.379 56.188 54.840 -0.053 0.000 0.749 891 L CB -0.398 41.628 42.059 -0.055 0.000 0.893 891 L HN 0.310 nan 8.230 nan 0.000 0.432 892 E N -0.227 119.929 120.200 -0.073 0.000 2.077 892 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 892 E C 1.769 178.340 176.600 -0.048 0.000 0.989 892 E CA 1.277 57.638 56.400 -0.065 0.000 0.800 892 E CB -0.116 29.531 29.700 -0.088 0.000 0.746 892 E HN 0.511 nan 8.360 nan 0.000 0.452 893 D N 0.705 121.076 120.400 -0.049 0.000 2.123 893 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 893 D C 1.928 178.213 176.300 -0.025 0.000 0.992 893 D CA 1.143 55.122 54.000 -0.034 0.000 0.833 893 D CB -0.048 40.733 40.800 -0.032 0.000 0.954 893 D HN -0.046 nan 8.370 nan 0.000 0.455 894 K N 0.969 121.354 120.400 -0.026 0.000 2.097 894 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 894 K C 2.010 178.601 176.600 -0.015 0.000 1.050 894 K CA 0.568 56.844 56.287 -0.018 0.000 0.938 894 K CB -0.491 31.997 32.500 -0.019 0.000 0.718 894 K HN -0.062 nan 8.250 nan 0.000 0.442 895 V N 0.926 120.828 119.914 -0.020 0.000 2.295 895 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 895 V C 2.344 178.431 176.094 -0.011 0.000 1.049 895 V CA 2.244 64.535 62.300 -0.015 0.000 1.024 895 V CB -0.576 31.235 31.823 -0.021 0.000 0.648 895 V HN 0.472 nan 8.190 nan 0.000 0.447 896 E N 0.724 120.915 120.200 -0.016 0.000 2.058 896 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 896 E C 2.221 178.820 176.600 -0.002 0.000 0.997 896 E CA 2.090 58.483 56.400 -0.013 0.000 0.801 896 E CB -0.430 29.260 29.700 -0.018 0.000 0.746 896 E HN 0.660 nan 8.360 nan 0.000 0.450 897 E N -0.639 119.560 120.200 -0.003 0.000 2.085 897 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 897 E C 1.930 178.538 176.600 0.014 0.000 0.994 897 E CA 1.305 57.707 56.400 0.004 0.000 0.801 897 E CB -0.119 29.579 29.700 -0.003 0.000 0.743 897 E HN 0.269 nan 8.360 nan 0.000 0.453 898 L N 0.518 121.748 121.223 0.012 0.000 2.056 898 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 898 L C 2.355 179.248 176.870 0.037 0.000 1.078 898 L CA 1.013 55.865 54.840 0.020 0.000 0.749 898 L CB -0.717 41.350 42.059 0.013 0.000 0.901 898 L HN 0.264 nan 8.230 nan 0.000 0.433 899 L N -1.230 120.011 121.223 0.030 0.000 2.083 899 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 899 L C 2.722 179.639 176.870 0.078 0.000 1.083 899 L CA 1.697 56.561 54.840 0.040 0.000 0.752 899 L CB -1.237 40.827 42.059 0.009 0.000 0.899 899 L HN 0.341 nan 8.230 nan 0.000 0.433 900 S N -1.186 114.556 115.700 0.069 0.000 2.377 900 S HA -0.133 4.336 4.470 -0.000 0.000 0.223 900 S C 2.020 176.713 174.600 0.154 0.000 1.030 900 S CA 0.898 59.164 58.200 0.110 0.000 0.970 900 S CB 0.070 63.308 63.200 0.062 0.000 0.830 900 S HN 0.399 nan 8.310 nan 0.000 0.473 901 K N 0.998 121.456 120.400 0.096 0.000 2.057 901 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 901 K C 2.014 178.692 176.600 0.131 0.000 1.050 901 K CA 1.567 57.906 56.287 0.086 0.000 0.935 901 K CB -0.311 32.212 32.500 0.039 0.000 0.715 901 K HN 0.482 nan 8.250 nan 0.000 0.439 902 N N -0.049 118.720 118.700 0.115 0.000 2.166 902 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 902 N C 1.771 177.366 175.510 0.142 0.000 1.019 902 N CA 0.898 54.013 53.050 0.108 0.000 0.856 902 N CB -0.121 38.417 38.487 0.086 0.000 0.993 902 N HN 0.219 nan 8.380 nan 0.000 0.426 903 Y N 1.399 121.729 120.300 0.050 0.000 2.145 903 Y HA -0.295 4.255 4.550 0.001 0.000 0.286 903 Y C 2.904 178.835 175.900 0.051 0.000 1.145 903 Y CA 1.618 59.741 58.100 0.040 0.000 1.148 903 Y CB -0.255 38.228 38.460 0.038 0.000 0.981 903 Y HN 0.207 nan 8.280 nan 0.000 0.507 904 H N -0.078 118.963 119.070 -0.048 0.000 2.353 904 H HA -0.162 4.393 4.556 -0.002 0.000 0.300 904 H C 1.973 177.223 175.328 -0.130 0.000 1.090 904 H CA 1.958 57.925 56.048 -0.135 0.000 1.327 904 H CB -0.230 29.516 29.762 -0.026 0.000 1.383 904 H HN 0.404 nan 8.280 nan 0.000 0.508 905 L N 1.558 122.825 121.223 0.074 0.000 2.083 905 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 905 L C 2.597 179.406 176.870 -0.101 0.000 1.083 905 L CA 1.578 56.430 54.840 0.019 0.000 0.752 905 L CB -0.773 41.331 42.059 0.076 0.000 0.899 905 L HN 0.338 nan 8.230 nan 0.000 0.433 906 E N -0.906 119.227 120.200 -0.111 0.000 2.150 906 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 906 E C 1.757 178.237 176.600 -0.199 0.000 0.985 906 E CA 0.797 57.126 56.400 -0.119 0.000 0.814 906 E CB -0.058 29.602 29.700 -0.067 0.000 0.752 906 E HN 0.516 nan 8.360 nan 0.000 0.466 907 N N 0.847 119.343 118.700 -0.340 0.000 2.270 907 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 907 N C 1.588 176.932 175.510 -0.276 0.000 1.016 907 N CA 0.708 53.550 53.050 -0.346 0.000 0.870 907 N CB -0.027 38.173 38.487 -0.479 0.000 0.979 907 N HN 0.153 nan 8.380 nan 0.000 0.431 908 E N 0.933 120.946 120.200 -0.312 0.000 2.031 908 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 908 E C 2.179 178.702 176.600 -0.128 0.000 0.994 908 E CA 0.505 56.772 56.400 -0.222 0.000 0.800 908 E CB -0.466 29.118 29.700 -0.194 0.000 0.752 908 E HN 0.056 nan 8.360 nan 0.000 0.447 909 V N 1.820 121.670 119.914 -0.106 0.000 2.282 909 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 909 V C 2.481 178.534 176.094 -0.068 0.000 1.057 909 V CA 2.072 64.331 62.300 -0.068 0.000 1.032 909 V CB -0.967 30.824 31.823 -0.053 0.000 0.645 909 V HN 0.281 nan 8.190 nan 0.000 0.447 910 A N -0.106 122.662 122.820 -0.086 0.000 1.865 910 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 910 A C 2.396 179.939 177.584 -0.068 0.000 1.191 910 A CA 2.334 54.327 52.037 -0.073 0.000 0.623 910 A CB -0.627 18.320 19.000 -0.088 0.000 0.826 910 A HN 0.525 nan 8.150 nan 0.000 0.444 911 R N -0.753 119.695 120.500 -0.086 0.000 2.082 911 R HA -0.129 4.210 4.340 -0.000 0.000 0.234 911 R C 1.965 178.234 176.300 -0.052 0.000 1.136 911 R CA 1.730 57.787 56.100 -0.071 0.000 0.935 911 R CB -0.392 29.856 30.300 -0.088 0.000 0.842 911 R HN 0.381 nan 8.270 nan 0.000 0.430 912 L N 1.409 122.600 121.223 -0.053 0.000 2.042 912 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 912 L C 2.311 179.162 176.870 -0.030 0.000 1.076 912 L CA 1.864 56.682 54.840 -0.037 0.000 0.749 912 L CB -1.123 40.916 42.059 -0.035 0.000 0.893 912 L HN 0.279 nan 8.230 nan 0.000 0.432 913 K N -0.133 120.248 120.400 -0.033 0.000 2.063 913 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 913 K C 2.130 178.716 176.600 -0.023 0.000 1.048 913 K CA 1.486 57.758 56.287 -0.025 0.000 0.928 913 K CB -0.095 32.389 32.500 -0.026 0.000 0.713 913 K HN 0.193 nan 8.250 nan 0.000 0.442 914 K N 1.284 121.668 120.400 -0.027 0.000 2.057 914 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 914 K C 2.110 178.698 176.600 -0.020 0.000 1.049 914 K CA 1.015 57.288 56.287 -0.023 0.000 0.931 914 K CB -0.094 32.390 32.500 -0.026 0.000 0.714 914 K HN 0.085 nan 8.250 nan 0.000 0.440 915 L N 0.700 121.910 121.223 -0.022 0.000 2.083 915 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 915 L C 2.131 178.992 176.870 -0.014 0.000 1.083 915 L CA 0.867 55.696 54.840 -0.018 0.000 0.752 915 L CB -0.044 42.003 42.059 -0.019 0.000 0.899 915 L HN 0.064 nan 8.230 nan 0.000 0.433 916 V N -0.554 119.351 119.914 -0.015 0.000 2.427 916 V HA -0.170 3.949 4.120 -0.000 0.000 0.248 916 V C 2.350 178.437 176.094 -0.010 0.000 1.051 916 V CA 1.769 64.062 62.300 -0.012 0.000 1.048 916 V CB -0.918 30.898 31.823 -0.012 0.000 0.666 916 V HN 0.603 nan 8.190 nan 0.000 0.456 917 G N -0.690 108.103 108.800 -0.011 0.000 2.848 917 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 917 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 917 G C 0.554 175.449 174.900 -0.009 0.000 1.152 917 G CA 0.001 45.095 45.100 -0.010 0.000 0.789 917 G HN 0.525 nan 8.290 nan 0.000 0.531 918 E N 0.000 120.194 120.200 -0.009 0.000 2.725 918 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 918 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 918 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 918 E HN 0.000 nan 8.360 nan 0.000 0.440