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_A DATA FIRST_RESID 846 DATA SEQUENCE MKEQLKQMDK MKEDLAKTER IKKELEEQNV TLLEQKNDLF GSMKQLEDKV DATA SEQUENCE EELLSKNYHL ENEVARLKKL VGER 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 846 M HA 0.000 nan 4.480 nan 0.000 0.000 846 M C 0.000 176.300 176.300 0.000 0.000 0.000 846 M CA 0.000 55.300 55.300 0.000 0.000 0.000 846 M CB 0.000 32.600 32.600 0.000 0.000 0.000 847 K N 0.609 121.009 120.400 0.000 0.000 2.062 847 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 847 K C 1.472 178.072 176.600 0.000 0.000 1.051 847 K CA 1.825 58.112 56.287 0.000 0.000 0.941 847 K CB -0.510 31.990 32.500 0.000 0.000 0.719 847 K HN 0.510 nan 8.250 nan 0.000 0.440 848 E N 1.842 122.042 120.200 0.000 0.000 2.110 848 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 848 E C 2.296 178.896 176.600 0.000 0.000 0.988 848 E CA 1.650 58.050 56.400 0.000 0.000 0.804 848 E CB 0.007 29.707 29.700 0.000 0.000 0.745 848 E HN 0.574 nan 8.360 nan 0.000 0.458 849 Q N 0.922 120.723 119.800 0.000 0.000 2.030 849 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 849 Q C 2.359 178.359 176.000 0.000 0.000 0.986 849 Q CA 1.943 57.746 55.803 0.000 0.000 0.843 849 Q CB -0.843 27.895 28.738 0.000 0.000 0.904 849 Q HN 0.439 nan 8.270 nan 0.000 0.420 850 L N 0.219 121.442 121.223 0.000 0.000 2.129 850 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 850 L C 2.561 179.431 176.870 0.000 0.000 1.087 850 L CA 2.196 57.036 54.840 0.000 0.000 0.757 850 L CB -0.249 41.810 42.059 0.000 0.000 0.896 850 L HN 0.431 nan 8.230 nan 0.000 0.434 851 K N -0.555 119.845 120.400 0.000 0.000 2.021 851 K HA -0.239 4.080 4.320 -0.001 0.000 0.205 851 K C 2.207 178.807 176.600 0.000 0.000 1.047 851 K CA 1.426 57.714 56.287 0.000 0.000 0.943 851 K CB -0.297 32.203 32.500 0.000 0.000 0.725 851 K HN 0.401 nan 8.250 nan 0.000 0.439 852 Q N 0.374 120.174 119.800 0.000 0.000 2.197 852 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 852 Q C 2.077 178.077 176.000 0.000 0.000 0.984 852 Q CA 1.934 57.737 55.803 0.000 0.000 0.869 852 Q CB -0.055 28.683 28.738 0.000 0.000 0.906 852 Q HN 0.480 nan 8.270 nan 0.000 0.426 853 M N -0.171 119.429 119.600 0.000 0.000 2.236 853 M HA -0.140 4.340 4.480 -0.001 0.000 0.266 853 M C 1.658 177.959 176.300 0.000 0.000 1.070 853 M CA 1.516 56.816 55.300 0.000 0.000 1.137 853 M CB -0.079 32.521 32.600 0.000 0.000 1.378 853 M HN 0.189 nan 8.290 nan 0.000 0.426 854 D N 0.747 121.147 120.400 0.000 0.000 2.097 854 D HA -0.242 4.397 4.640 -0.001 0.000 0.195 854 D C 1.843 178.144 176.300 0.000 0.000 0.989 854 D CA 1.464 55.464 54.000 0.000 0.000 0.827 854 D CB -0.111 40.689 40.800 0.000 0.000 0.966 854 D HN 0.391 nan 8.370 nan 0.000 0.456 855 K N -0.187 120.213 120.400 0.000 0.000 2.026 855 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 855 K C 2.469 179.069 176.600 0.000 0.000 1.048 855 K CA 0.925 57.212 56.287 0.000 0.000 0.929 855 K CB -0.188 32.312 32.500 0.000 0.000 0.713 855 K HN 0.095 nan 8.250 nan 0.000 0.439 856 M N 0.839 120.439 119.600 0.000 0.000 2.195 856 M HA -0.226 4.253 4.480 -0.001 0.000 0.260 856 M C 1.690 177.990 176.300 0.000 0.000 1.066 856 M CA 1.720 57.020 55.300 0.000 0.000 1.089 856 M CB 0.077 32.677 32.600 0.000 0.000 1.377 856 M HN 0.072 nan 8.290 nan 0.000 0.411 857 K N -0.568 119.832 120.400 0.000 0.000 2.097 857 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 857 K C 1.816 178.416 176.600 0.000 0.000 1.050 857 K CA 0.931 57.218 56.287 0.000 0.000 0.938 857 K CB -0.053 32.447 32.500 0.000 0.000 0.718 857 K HN 0.310 nan 8.250 nan 0.000 0.442 858 E N 0.907 121.108 120.200 0.000 0.000 2.216 858 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 858 E C 1.462 178.063 176.600 0.000 0.000 0.988 858 E CA 0.865 57.265 56.400 0.000 0.000 0.834 858 E CB 0.042 29.742 29.700 0.000 0.000 0.772 858 E HN 0.277 nan 8.360 nan 0.000 0.479 859 D N 0.449 120.849 120.400 0.000 0.000 2.123 859 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 859 D C 2.082 178.383 176.300 0.000 0.000 0.976 859 D CA 0.420 54.420 54.000 0.000 0.000 0.831 859 D CB 0.064 40.864 40.800 0.000 0.000 0.974 859 D HN 0.089 nan 8.370 nan 0.000 0.469 860 L N 1.438 122.661 121.223 0.000 0.000 2.017 860 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 860 L C 2.260 179.131 176.870 0.000 0.000 1.073 860 L CA 1.827 56.668 54.840 0.000 0.000 0.745 860 L CB -0.846 41.214 42.059 0.001 0.000 0.894 860 L HN -0.073 nan 8.230 nan 0.000 0.432 861 A N -0.713 122.108 122.820 0.000 0.000 1.940 861 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 861 A C 2.477 180.061 177.584 0.000 0.000 1.176 861 A CA 2.150 54.187 52.037 0.000 0.000 0.631 861 A CB -0.636 18.365 19.000 0.000 0.000 0.814 861 A HN 0.524 nan 8.150 nan 0.000 0.446 862 K N -1.069 119.332 120.400 0.000 0.000 2.001 862 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 862 K C 2.042 178.643 176.600 0.000 0.000 1.048 862 K CA 1.775 58.062 56.287 0.000 0.000 0.932 862 K CB -0.401 32.099 32.500 0.000 0.000 0.715 862 K HN 0.417 nan 8.250 nan 0.000 0.437 863 T N 1.396 115.950 114.554 0.000 0.000 2.759 863 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 863 T C 1.530 176.231 174.700 0.001 0.000 1.042 863 T CA 1.566 63.666 62.100 0.001 0.000 1.140 863 T CB -0.138 68.731 68.868 0.001 0.000 0.864 863 T HN 0.391 nan 8.240 nan 0.000 0.455 864 E N 0.500 120.700 120.200 0.001 0.000 2.047 864 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 864 E C 2.492 179.093 176.600 0.001 0.000 0.987 864 E CA 0.610 57.011 56.400 0.001 0.000 0.799 864 E CB -0.108 29.593 29.700 0.001 0.000 0.752 864 E HN 0.302 nan 8.360 nan 0.000 0.449 865 R N 0.936 121.437 120.500 0.001 0.000 2.096 865 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 865 R C 2.160 178.460 176.300 0.001 0.000 1.127 865 R CA 1.153 57.253 56.100 0.001 0.000 0.968 865 R CB -0.165 30.135 30.300 0.000 0.000 0.861 865 R HN 0.181 nan 8.270 nan 0.000 0.440 866 I N 0.775 121.345 120.570 0.000 0.000 2.439 866 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 866 I C 2.532 178.650 176.117 0.001 0.000 1.139 866 I CA 1.028 62.328 61.300 0.000 0.000 1.438 866 I CB -0.227 37.773 38.000 0.000 0.000 1.085 866 I HN 0.216 nan 8.210 nan 0.000 0.427 867 K N 1.334 121.734 120.400 0.001 0.000 2.057 867 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 867 K C 2.290 178.891 176.600 0.001 0.000 1.049 867 K CA 1.328 57.616 56.287 0.001 0.000 0.931 867 K CB 0.026 32.527 32.500 0.001 0.000 0.714 867 K HN -0.022 nan 8.250 nan 0.000 0.440 868 K N 1.208 121.609 120.400 0.001 0.000 2.148 868 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 868 K C 1.770 178.370 176.600 0.001 0.000 1.050 868 K CA 1.548 57.836 56.287 0.001 0.000 0.942 868 K CB 0.035 32.535 32.500 0.001 0.000 0.724 868 K HN 0.337 nan 8.250 nan 0.000 0.446 869 E N 0.360 120.561 120.200 0.001 0.000 2.077 869 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 869 E C 2.111 178.712 176.600 0.001 0.000 0.989 869 E CA 0.923 57.323 56.400 0.001 0.000 0.800 869 E CB -0.032 29.668 29.700 0.000 0.000 0.746 869 E HN 0.183 nan 8.360 nan 0.000 0.452 870 L N 0.978 122.202 121.223 0.001 0.000 2.093 870 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 870 L C 2.281 179.152 176.870 0.002 0.000 1.085 870 L CA 1.159 56.000 54.840 0.001 0.000 0.755 870 L CB -0.385 41.675 42.059 0.001 0.000 0.904 870 L HN 0.145 nan 8.230 nan 0.000 0.435 871 E N -0.236 119.966 120.200 0.002 0.000 2.051 871 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 871 E C 2.109 178.711 176.600 0.003 0.000 0.991 871 E CA 0.970 57.371 56.400 0.003 0.000 0.799 871 E CB -0.086 29.616 29.700 0.003 0.000 0.748 871 E HN 0.400 nan 8.360 nan 0.000 0.449 872 E N 1.000 121.201 120.200 0.002 0.000 2.058 872 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 872 E C 2.078 178.680 176.600 0.002 0.000 0.997 872 E CA 1.071 57.473 56.400 0.002 0.000 0.801 872 E CB -0.304 29.397 29.700 0.001 0.000 0.746 872 E HN 0.340 nan 8.360 nan 0.000 0.450 873 Q N 0.669 120.469 119.800 0.001 0.000 2.096 873 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 873 Q C 2.135 178.136 176.000 0.001 0.000 0.982 873 Q CA 1.517 57.320 55.803 0.000 0.000 0.850 873 Q CB -0.124 28.614 28.738 -0.001 0.000 0.901 873 Q HN 0.168 nan 8.270 nan 0.000 0.422 874 N N -0.267 118.435 118.700 0.003 0.000 2.069 874 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 874 N C 1.784 177.298 175.510 0.007 0.000 1.031 874 N CA 1.748 54.800 53.050 0.005 0.000 0.852 874 N CB -0.054 38.436 38.487 0.006 0.000 1.018 874 N HN 0.181 nan 8.380 nan 0.000 0.423 875 V N 0.854 120.771 119.914 0.006 0.000 2.343 875 V HA -0.184 3.935 4.120 -0.001 0.000 0.247 875 V C 2.358 178.456 176.094 0.007 0.000 1.051 875 V CA 1.923 64.228 62.300 0.008 0.000 1.036 875 V CB -0.933 30.894 31.823 0.007 0.000 0.654 875 V HN 0.396 nan 8.190 nan 0.000 0.451 876 T N 0.338 114.895 114.554 0.004 0.000 2.788 876 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 876 T C 1.869 176.570 174.700 0.000 0.000 1.044 876 T CA 1.425 63.526 62.100 0.002 0.000 1.139 876 T CB -0.262 68.606 68.868 -0.001 0.000 0.867 876 T HN 0.302 nan 8.240 nan 0.000 0.454 877 L N 0.362 121.585 121.223 -0.000 0.000 2.056 877 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 877 L C 2.459 179.331 176.870 0.003 0.000 1.078 877 L CA 1.047 55.884 54.840 -0.004 0.000 0.749 877 L CB -0.571 41.486 42.059 -0.003 0.000 0.901 877 L HN 0.247 nan 8.230 nan 0.000 0.433 878 L N -0.038 121.193 121.223 0.014 0.000 2.046 878 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 878 L C 2.711 179.601 176.870 0.033 0.000 1.077 878 L CA 1.664 56.521 54.840 0.029 0.000 0.747 878 L CB -0.587 41.490 42.059 0.030 0.000 0.896 878 L HN 0.444 nan 8.230 nan 0.000 0.432 879 E N -0.343 119.870 120.200 0.022 0.000 2.208 879 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 879 E C 1.932 178.540 176.600 0.014 0.000 0.988 879 E CA 0.745 57.159 56.400 0.023 0.000 0.828 879 E CB -0.187 29.523 29.700 0.016 0.000 0.763 879 E HN 0.577 nan 8.360 nan 0.000 0.478 880 Q N 0.911 120.710 119.800 -0.001 0.000 2.137 880 Q HA -0.030 4.310 4.340 -0.001 0.000 0.198 880 Q C 2.027 177.999 176.000 -0.047 0.000 0.960 880 Q CA 0.997 56.787 55.803 -0.021 0.000 0.847 880 Q CB 0.015 28.736 28.738 -0.027 0.000 0.915 880 Q HN 0.225 nan 8.270 nan 0.000 0.448 881 K N 0.764 121.135 120.400 -0.049 0.000 2.063 881 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 881 K C 1.935 178.486 176.600 -0.082 0.000 1.048 881 K CA 0.969 57.180 56.287 -0.126 0.000 0.928 881 K CB -0.089 32.382 32.500 -0.050 0.000 0.713 881 K HN 0.166 nan 8.250 nan 0.000 0.442 882 N N 1.287 120.038 118.700 0.084 0.000 2.120 882 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 882 N C 1.119 176.700 175.510 0.117 0.000 1.024 882 N CA 1.475 54.636 53.050 0.185 0.000 0.852 882 N CB -0.040 38.520 38.487 0.122 0.000 1.003 882 N HN 0.136 nan 8.380 nan 0.000 0.424 883 D N 0.836 121.259 120.400 0.039 0.000 2.117 883 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 883 D C 2.149 178.448 176.300 -0.002 0.000 0.987 883 D CA 0.568 54.580 54.000 0.019 0.000 0.829 883 D CB -0.373 40.426 40.800 -0.002 0.000 0.961 883 D HN 0.286 nan 8.370 nan 0.000 0.460 884 L N -0.444 120.736 121.223 -0.072 0.000 2.093 884 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 884 L C 2.233 179.044 176.870 -0.098 0.000 1.085 884 L CA 0.640 55.402 54.840 -0.129 0.000 0.755 884 L CB -0.296 41.618 42.059 -0.242 0.000 0.904 884 L HN -0.054 nan 8.230 nan 0.000 0.435 885 F N 0.246 120.196 119.950 -0.001 0.000 2.134 885 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 885 F C 2.462 178.262 175.800 -0.001 0.000 1.097 885 F CA 1.273 59.273 58.000 -0.001 0.000 1.264 885 F CB -1.318 37.681 39.000 -0.000 0.000 1.001 885 F HN 0.015 nan 8.300 nan 0.000 0.479 886 G N -1.431 107.480 108.800 0.185 0.000 2.422 886 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 886 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 886 G C 1.911 176.851 174.900 0.066 0.000 1.146 886 G CA 1.085 46.247 45.100 0.103 0.000 0.769 886 G HN 0.347 nan 8.290 nan 0.000 0.547 887 S N 0.113 115.842 115.700 0.047 0.000 2.387 887 S HA 0.031 4.501 4.470 -0.001 0.000 0.226 887 S C 2.374 176.992 174.600 0.029 0.000 1.026 887 S CA 0.909 59.124 58.200 0.024 0.000 0.972 887 S CB -0.191 63.011 63.200 0.003 0.000 0.814 887 S HN 0.334 nan 8.310 nan 0.000 0.477 888 M N 0.891 120.517 119.600 0.044 0.000 2.175 888 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 888 M C 2.142 178.476 176.300 0.057 0.000 1.063 888 M CA 1.182 56.512 55.300 0.050 0.000 1.119 888 M CB -0.219 32.427 32.600 0.076 0.000 1.377 888 M HN 0.036 nan 8.290 nan 0.000 0.415 889 K N 0.685 121.128 120.400 0.071 0.000 2.097 889 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 889 K C 1.759 178.378 176.600 0.032 0.000 1.049 889 K CA 1.653 57.971 56.287 0.052 0.000 0.933 889 K CB -0.146 32.385 32.500 0.052 0.000 0.717 889 K HN 0.398 nan 8.250 nan 0.000 0.442 890 Q N -0.342 119.475 119.800 0.029 0.000 2.123 890 Q HA -0.035 4.305 4.340 -0.001 0.000 0.199 890 Q C 2.064 178.072 176.000 0.012 0.000 0.966 890 Q CA 1.344 57.157 55.803 0.017 0.000 0.845 890 Q CB -0.025 28.722 28.738 0.015 0.000 0.907 890 Q HN 0.279 nan 8.270 nan 0.000 0.439 891 L N 0.448 121.679 121.223 0.013 0.000 2.156 891 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 891 L C 2.074 178.948 176.870 0.007 0.000 1.095 891 L CA 0.984 55.829 54.840 0.007 0.000 0.770 891 L CB -0.189 41.874 42.059 0.007 0.000 0.914 891 L HN 0.200 nan 8.230 nan 0.000 0.439 892 E N 0.026 120.235 120.200 0.014 0.000 2.106 892 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 892 E C 1.587 178.191 176.600 0.007 0.000 0.984 892 E CA 1.210 57.618 56.400 0.013 0.000 0.806 892 E CB -0.024 29.689 29.700 0.022 0.000 0.750 892 E HN 0.465 nan 8.360 nan 0.000 0.458 893 D N 0.622 121.026 120.400 0.007 0.000 2.144 893 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 893 D C 1.840 178.138 176.300 -0.005 0.000 0.978 893 D CA 0.949 54.950 54.000 0.002 0.000 0.833 893 D CB -0.071 40.731 40.800 0.004 0.000 0.961 893 D HN -0.056 nan 8.370 nan 0.000 0.470 894 K N 0.937 121.334 120.400 -0.005 0.000 2.026 894 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 894 K C 1.904 178.492 176.600 -0.019 0.000 1.048 894 K CA 0.759 57.039 56.287 -0.011 0.000 0.929 894 K CB -0.518 31.977 32.500 -0.008 0.000 0.713 894 K HN -0.072 nan 8.250 nan 0.000 0.439 895 V N 1.560 121.464 119.914 -0.017 0.000 2.407 895 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 895 V C 2.314 178.384 176.094 -0.040 0.000 1.055 895 V CA 1.880 64.163 62.300 -0.028 0.000 1.049 895 V CB -0.463 31.350 31.823 -0.017 0.000 0.662 895 V HN 0.380 nan 8.190 nan 0.000 0.455 896 E N -0.024 120.161 120.200 -0.025 0.000 2.023 896 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 896 E C 2.279 178.855 176.600 -0.040 0.000 1.003 896 E CA 1.545 57.931 56.400 -0.024 0.000 0.809 896 E CB -0.404 29.292 29.700 -0.006 0.000 0.755 896 E HN 0.711 nan 8.360 nan 0.000 0.449 897 E N 0.848 121.029 120.200 -0.031 0.000 2.070 897 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 897 E C 2.336 178.906 176.600 -0.050 0.000 1.004 897 E CA 1.121 57.502 56.400 -0.032 0.000 0.805 897 E CB -0.195 29.492 29.700 -0.022 0.000 0.744 897 E HN 0.208 nan 8.360 nan 0.000 0.451 898 L N 0.347 121.534 121.223 -0.059 0.000 2.141 898 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 898 L C 2.692 179.477 176.870 -0.141 0.000 1.094 898 L CA 0.220 55.015 54.840 -0.075 0.000 0.763 898 L CB -0.363 41.658 42.059 -0.063 0.000 0.908 898 L HN 0.216 nan 8.230 nan 0.000 0.437 899 L N -0.449 120.660 121.223 -0.190 0.000 2.056 899 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 899 L C 2.677 179.258 176.870 -0.482 0.000 1.078 899 L CA 1.638 56.236 54.840 -0.403 0.000 0.749 899 L CB -0.753 41.115 42.059 -0.319 0.000 0.901 899 L HN 0.115 nan 8.230 nan 0.000 0.433 900 S N -0.721 114.867 115.700 -0.187 0.000 2.368 900 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 900 S C 1.903 176.504 174.600 0.000 0.000 1.030 900 S CA 1.224 59.401 58.200 -0.039 0.000 0.999 900 S CB -0.139 63.064 63.200 0.004 0.000 0.844 900 S HN 0.400 nan 8.310 nan 0.000 0.459 901 K N 1.215 121.599 120.400 -0.026 0.000 2.097 901 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 901 K C 2.068 178.687 176.600 0.032 0.000 1.049 901 K CA 1.401 57.710 56.287 0.035 0.000 0.933 901 K CB -0.215 32.290 32.500 0.008 0.000 0.717 901 K HN 0.253 nan 8.250 nan 0.000 0.442 902 N N -0.030 118.620 118.700 -0.083 0.000 2.142 902 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 902 N C 1.523 177.052 175.510 0.031 0.000 1.023 902 N CA 1.360 54.358 53.050 -0.087 0.000 0.852 902 N CB -0.039 38.320 38.487 -0.213 0.000 0.998 902 N HN 0.118 nan 8.380 nan 0.000 0.424 903 Y N -0.368 119.961 120.300 0.049 0.000 2.242 903 Y HA -0.061 4.488 4.550 -0.001 0.000 0.291 903 Y C 2.463 178.402 175.900 0.065 0.000 1.137 903 Y CA 1.266 59.394 58.100 0.046 0.000 1.181 903 Y CB -1.333 37.155 38.460 0.046 0.000 0.989 903 Y HN 0.375 nan 8.280 nan 0.000 0.527 904 H N -0.060 119.099 119.070 0.147 0.000 2.353 904 H HA -0.106 4.450 4.556 0.000 0.000 0.300 904 H C 2.012 177.376 175.328 0.060 0.000 1.090 904 H CA 1.782 57.880 56.048 0.084 0.000 1.327 904 H CB -0.491 29.302 29.762 0.051 0.000 1.383 904 H HN 0.253 nan 8.280 nan 0.000 0.508 905 L N 0.158 121.340 121.223 -0.067 0.000 2.083 905 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 905 L C 2.519 179.336 176.870 -0.087 0.000 1.083 905 L CA 1.333 56.096 54.840 -0.129 0.000 0.752 905 L CB -0.297 41.746 42.059 -0.026 0.000 0.899 905 L HN 0.367 nan 8.230 nan 0.000 0.433 906 E N 0.118 120.314 120.200 -0.006 0.000 2.110 906 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 906 E C 1.791 178.380 176.600 -0.019 0.000 0.988 906 E CA 1.222 57.629 56.400 0.013 0.000 0.804 906 E CB -0.338 29.408 29.700 0.078 0.000 0.745 906 E HN 0.646 nan 8.360 nan 0.000 0.458 907 N N 0.419 119.097 118.700 -0.036 0.000 2.270 907 N HA -0.107 4.633 4.740 -0.001 0.000 0.181 907 N C 1.818 177.279 175.510 -0.083 0.000 1.016 907 N CA 0.454 53.477 53.050 -0.044 0.000 0.870 907 N CB 0.087 38.566 38.487 -0.013 0.000 0.979 907 N HN 0.193 nan 8.380 nan 0.000 0.431 908 E N 0.527 120.630 120.200 -0.161 0.000 2.028 908 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 908 E C 2.008 178.561 176.600 -0.079 0.000 0.984 908 E CA 0.791 57.103 56.400 -0.147 0.000 0.800 908 E CB 0.150 29.717 29.700 -0.221 0.000 0.758 908 E HN 0.079 nan 8.360 nan 0.000 0.448 909 V N 1.452 121.325 119.914 -0.069 0.000 2.287 909 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 909 V C 2.354 178.432 176.094 -0.027 0.000 1.053 909 V CA 1.976 64.253 62.300 -0.039 0.000 1.027 909 V CB -0.791 31.015 31.823 -0.028 0.000 0.646 909 V HN 0.345 nan 8.190 nan 0.000 0.447 910 A N -0.314 122.490 122.820 -0.026 0.000 1.877 910 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 910 A C 2.401 179.975 177.584 -0.017 0.000 1.186 910 A CA 1.785 53.812 52.037 -0.017 0.000 0.620 910 A CB -0.507 18.485 19.000 -0.015 0.000 0.822 910 A HN 0.472 nan 8.150 nan 0.000 0.443 911 R N -0.693 119.795 120.500 -0.021 0.000 2.073 911 R HA -0.057 4.282 4.340 -0.001 0.000 0.234 911 R C 2.066 178.358 176.300 -0.014 0.000 1.134 911 R CA 1.488 57.579 56.100 -0.016 0.000 0.952 911 R CB -0.616 29.674 30.300 -0.017 0.000 0.850 911 R HN 0.540 nan 8.270 nan 0.000 0.433 912 L N 0.772 121.984 121.223 -0.018 0.000 2.201 912 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 912 L C 2.489 179.353 176.870 -0.011 0.000 1.105 912 L CA 0.983 55.815 54.840 -0.014 0.000 0.775 912 L CB -0.289 41.760 42.059 -0.017 0.000 0.913 912 L HN 0.055 nan 8.230 nan 0.000 0.440 913 K N 0.242 120.635 120.400 -0.011 0.000 2.026 913 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 913 K C 2.128 178.724 176.600 -0.006 0.000 1.048 913 K CA 1.100 57.382 56.287 -0.008 0.000 0.929 913 K CB -0.111 32.385 32.500 -0.008 0.000 0.713 913 K HN 0.192 nan 8.250 nan 0.000 0.439 914 K N 1.198 121.594 120.400 -0.007 0.000 1.985 914 K HA -0.134 4.185 4.320 -0.001 0.000 0.210 914 K C 2.177 178.775 176.600 -0.004 0.000 1.047 914 K CA 0.667 56.951 56.287 -0.005 0.000 0.932 914 K CB -0.967 31.530 32.500 -0.005 0.000 0.716 914 K HN 0.062 nan 8.250 nan 0.000 0.439 915 L N 1.223 122.443 121.223 -0.004 0.000 2.151 915 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 915 L C 1.715 178.583 176.870 -0.003 0.000 1.084 915 L CA 1.611 56.450 54.840 -0.003 0.000 0.764 915 L CB -0.164 41.893 42.059 -0.003 0.000 0.891 915 L HN -0.059 nan 8.230 nan 0.000 0.435 916 V N -0.520 119.392 119.914 -0.003 0.000 3.578 916 V HA 0.406 4.525 4.120 -0.001 0.000 0.290 916 V C 1.290 177.382 176.094 -0.003 0.000 1.376 916 V CA 0.414 62.712 62.300 -0.003 0.000 1.083 916 V CB -0.631 31.190 31.823 -0.003 0.000 0.911 916 V HN 0.621 nan 8.190 nan 0.000 0.433 917 G N 1.312 110.111 108.800 -0.003 0.000 2.326 917 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.286 917 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.286 917 G C -0.222 174.676 174.900 -0.003 0.000 1.096 917 G CA 0.195 45.293 45.100 -0.002 0.000 1.003 917 G HN 0.514 nan 8.290 nan 0.000 0.503 918 E N -0.311 119.888 120.200 -0.003 0.000 2.221 918 E HA 0.737 5.087 4.350 -0.001 0.000 0.268 918 E C 1.207 177.805 176.600 -0.003 0.000 0.933 918 E CA -0.286 56.112 56.400 -0.003 0.000 0.809 918 E CB 1.101 30.799 29.700 -0.004 0.000 1.190 918 E HN 1.267 nan 8.360 nan 0.000 0.406 919 R N 0.000 120.499 120.500 -0.002 0.000 0.000 919 R HA 0.000 4.339 4.340 -0.001 0.000 0.000 919 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 919 R CB 0.000 nan 30.300 nan 0.000 0.000 919 R HN 0.000 nan 8.270 nan 0.000 0.000