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 3bat_1_B DATA FIRST_RESID 838 DATA SEQUENCE SIARQEEEMK EQLKQMDKMK EDLAKTERIK KELEEQNVTL LEQKNDLFGS DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLVG E 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 838 S HA 0.000 nan 4.470 nan 0.000 0.327 838 S C 0.000 174.600 174.600 -0.000 0.000 1.055 838 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 838 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 839 I N 2.666 123.236 120.570 -0.000 0.000 2.202 839 I HA -0.114 4.055 4.170 -0.001 0.000 0.242 839 I C 2.320 178.437 176.117 -0.000 0.000 1.091 839 I CA 1.729 63.029 61.300 -0.000 0.000 1.368 839 I CB -0.294 37.706 38.000 -0.000 0.000 1.058 839 I HN 0.347 nan 8.210 nan 0.000 0.410 840 A N 0.794 123.613 122.820 -0.000 0.000 1.933 840 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 840 A C 2.448 180.032 177.584 -0.000 0.000 1.175 840 A CA 1.675 53.712 52.037 -0.000 0.000 0.628 840 A CB -0.688 18.312 19.000 -0.000 0.000 0.814 840 A HN 0.491 nan 8.150 nan 0.000 0.444 841 R N -0.627 119.873 120.500 -0.000 0.000 2.066 841 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 841 R C 2.455 178.754 176.300 -0.000 0.000 1.131 841 R CA 1.751 57.851 56.100 -0.000 0.000 0.955 841 R CB -0.281 30.019 30.300 -0.000 0.000 0.851 841 R HN 0.710 nan 8.270 nan 0.000 0.432 842 Q N -0.166 119.634 119.800 -0.000 0.000 2.030 842 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 842 Q C 2.024 178.024 176.000 -0.000 0.000 0.986 842 Q CA 1.478 57.280 55.803 -0.000 0.000 0.843 842 Q CB -0.011 28.727 28.738 -0.000 0.000 0.904 842 Q HN 0.322 nan 8.270 nan 0.000 0.420 843 E N 0.748 120.948 120.200 -0.000 0.000 2.051 843 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 843 E C 1.833 178.433 176.600 -0.000 0.000 0.991 843 E CA 0.960 57.359 56.400 -0.000 0.000 0.799 843 E CB -0.163 29.537 29.700 -0.000 0.000 0.748 843 E HN 0.431 nan 8.360 nan 0.000 0.449 844 E N 0.814 121.014 120.200 -0.000 0.000 2.160 844 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 844 E C 1.825 178.424 176.600 -0.000 0.000 0.991 844 E CA 1.015 57.415 56.400 -0.000 0.000 0.810 844 E CB 0.116 29.816 29.700 -0.000 0.000 0.742 844 E HN 0.276 nan 8.360 nan 0.000 0.466 845 E N -0.265 119.935 120.200 -0.000 0.000 2.112 845 E HA -0.162 4.187 4.350 -0.001 0.000 0.190 845 E C 1.954 178.553 176.600 -0.000 0.000 0.979 845 E CA 0.916 57.316 56.400 -0.000 0.000 0.814 845 E CB -0.029 29.671 29.700 -0.000 0.000 0.762 845 E HN 0.227 nan 8.360 nan 0.000 0.460 846 M N 1.481 121.081 119.600 -0.000 0.000 2.175 846 M HA -0.149 4.330 4.480 -0.001 0.000 0.264 846 M C 1.964 178.264 176.300 -0.000 0.000 1.063 846 M CA 1.631 56.930 55.300 -0.000 0.000 1.119 846 M CB -0.022 32.578 32.600 -0.000 0.000 1.377 846 M HN -0.180 nan 8.290 nan 0.000 0.415 847 K N -0.156 120.244 120.400 -0.000 0.000 2.002 847 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 847 K C 1.800 178.400 176.600 -0.000 0.000 1.048 847 K CA 1.975 58.262 56.287 -0.000 0.000 0.930 847 K CB -0.231 32.269 32.500 -0.000 0.000 0.714 847 K HN 0.502 nan 8.250 nan 0.000 0.438 848 E N 0.408 120.607 120.200 -0.000 0.000 2.077 848 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 848 E C 2.289 178.889 176.600 -0.000 0.000 0.989 848 E CA 1.182 57.582 56.400 -0.000 0.000 0.800 848 E CB -0.004 29.695 29.700 -0.000 0.000 0.746 848 E HN 0.395 nan 8.360 nan 0.000 0.452 849 Q N 0.391 120.190 119.800 -0.000 0.000 2.096 849 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 849 Q C 2.278 178.277 176.000 -0.000 0.000 0.982 849 Q CA 1.024 56.827 55.803 -0.000 0.000 0.850 849 Q CB -0.005 28.733 28.738 -0.000 0.000 0.901 849 Q HN 0.325 nan 8.270 nan 0.000 0.422 850 L N 0.132 121.355 121.223 -0.000 0.000 2.141 850 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 850 L C 2.275 179.144 176.870 -0.000 0.000 1.094 850 L CA 1.016 55.856 54.840 -0.000 0.000 0.763 850 L CB -0.210 41.849 42.059 -0.000 0.000 0.908 850 L HN 0.122 nan 8.230 nan 0.000 0.437 851 K N -0.367 120.033 120.400 -0.000 0.000 2.097 851 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 851 K C 2.106 178.706 176.600 -0.000 0.000 1.050 851 K CA 1.117 57.404 56.287 -0.000 0.000 0.938 851 K CB -0.027 32.473 32.500 -0.000 0.000 0.718 851 K HN 0.410 nan 8.250 nan 0.000 0.442 852 Q N -0.009 119.791 119.800 -0.000 0.000 2.123 852 Q HA -0.101 4.239 4.340 -0.001 0.000 0.199 852 Q C 2.068 178.068 176.000 -0.000 0.000 0.966 852 Q CA 0.944 56.746 55.803 -0.000 0.000 0.845 852 Q CB -0.042 28.696 28.738 -0.000 0.000 0.907 852 Q HN 0.179 nan 8.270 nan 0.000 0.439 853 M N 1.308 120.907 119.600 -0.000 0.000 2.159 853 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 853 M C 0.886 177.186 176.300 -0.000 0.000 1.063 853 M CA 1.675 56.974 55.300 -0.000 0.000 1.110 853 M CB -0.210 32.389 32.600 -0.000 0.000 1.374 853 M HN -0.008 nan 8.290 nan 0.000 0.411 854 D N -0.155 120.245 120.400 -0.000 0.000 2.117 854 D HA -0.143 4.496 4.640 -0.001 0.000 0.198 854 D C 1.897 178.196 176.300 -0.000 0.000 0.982 854 D CA 1.183 55.183 54.000 -0.000 0.000 0.828 854 D CB -0.302 40.497 40.800 -0.000 0.000 0.967 854 D HN 0.275 nan 8.370 nan 0.000 0.464 855 K N 0.674 121.073 120.400 -0.000 0.000 2.097 855 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 855 K C 1.997 178.597 176.600 -0.000 0.000 1.049 855 K CA 0.879 57.166 56.287 -0.000 0.000 0.933 855 K CB -0.429 32.071 32.500 -0.000 0.000 0.717 855 K HN 0.085 nan 8.250 nan 0.000 0.442 856 M N 0.252 119.852 119.600 -0.000 0.000 2.099 856 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 856 M C 1.757 178.056 176.300 -0.001 0.000 1.067 856 M CA 1.744 57.044 55.300 -0.001 0.000 1.124 856 M CB -0.038 32.562 32.600 -0.001 0.000 1.353 856 M HN 0.020 nan 8.290 nan 0.000 0.410 857 K N -0.176 120.224 120.400 -0.001 0.000 2.063 857 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 857 K C 1.805 178.404 176.600 -0.001 0.000 1.048 857 K CA 1.936 58.223 56.287 -0.001 0.000 0.928 857 K CB -0.193 32.307 32.500 -0.001 0.000 0.713 857 K HN 0.501 nan 8.250 nan 0.000 0.442 858 E N 0.595 120.795 120.200 -0.000 0.000 2.106 858 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 858 E C 1.544 178.143 176.600 -0.000 0.000 0.984 858 E CA 1.103 57.503 56.400 -0.000 0.000 0.806 858 E CB 0.036 29.736 29.700 -0.000 0.000 0.750 858 E HN 0.246 nan 8.360 nan 0.000 0.458 859 D N 0.439 120.838 120.400 -0.001 0.000 2.183 859 D HA -0.105 4.534 4.640 -0.001 0.000 0.203 859 D C 1.863 178.163 176.300 -0.001 0.000 0.969 859 D CA 0.460 54.460 54.000 -0.001 0.000 0.842 859 D CB -0.023 40.777 40.800 -0.001 0.000 0.957 859 D HN 0.066 nan 8.370 nan 0.000 0.484 860 L N 0.861 122.084 121.223 -0.001 0.000 2.072 860 L HA 0.032 4.371 4.340 -0.001 0.000 0.205 860 L C 2.072 178.942 176.870 -0.001 0.000 1.079 860 L CA 1.477 56.317 54.840 -0.001 0.000 0.752 860 L CB -0.699 41.359 42.059 -0.001 0.000 0.906 860 L HN -0.052 nan 8.230 nan 0.000 0.436 861 A N -0.698 122.122 122.820 -0.001 0.000 1.969 861 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 861 A C 2.437 180.021 177.584 -0.001 0.000 1.169 861 A CA 1.814 53.851 52.037 -0.001 0.000 0.635 861 A CB -0.558 18.442 19.000 -0.001 0.000 0.810 861 A HN 0.506 nan 8.150 nan 0.000 0.445 862 K N -0.797 119.603 120.400 -0.001 0.000 2.062 862 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 862 K C 1.886 178.486 176.600 -0.001 0.000 1.051 862 K CA 1.686 57.973 56.287 -0.001 0.000 0.941 862 K CB -0.283 32.217 32.500 -0.000 0.000 0.719 862 K HN 0.393 nan 8.250 nan 0.000 0.440 863 T N 0.917 115.471 114.554 -0.001 0.000 2.788 863 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 863 T C 1.549 176.248 174.700 -0.001 0.000 1.044 863 T CA 1.616 63.715 62.100 -0.001 0.000 1.139 863 T CB -0.174 68.694 68.868 -0.001 0.000 0.867 863 T HN 0.338 nan 8.240 nan 0.000 0.454 864 E N 1.149 121.348 120.200 -0.001 0.000 2.106 864 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 864 E C 2.364 178.963 176.600 -0.001 0.000 0.984 864 E CA 1.091 57.491 56.400 -0.001 0.000 0.806 864 E CB -0.026 29.673 29.700 -0.001 0.000 0.750 864 E HN 0.363 nan 8.360 nan 0.000 0.458 865 R N -0.272 120.228 120.500 -0.001 0.000 2.075 865 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 865 R C 2.446 178.745 176.300 -0.001 0.000 1.126 865 R CA 1.453 57.553 56.100 -0.001 0.000 0.963 865 R CB -0.335 29.964 30.300 -0.001 0.000 0.858 865 R HN 0.279 nan 8.270 nan 0.000 0.435 866 I N 0.961 121.531 120.570 -0.001 0.000 2.315 866 I HA -0.270 3.900 4.170 -0.001 0.000 0.248 866 I C 2.599 178.715 176.117 -0.001 0.000 1.117 866 I CA 1.143 62.442 61.300 -0.001 0.000 1.404 866 I CB -0.230 37.769 38.000 -0.001 0.000 1.071 866 I HN 0.146 nan 8.210 nan 0.000 0.419 867 K N 1.294 121.693 120.400 -0.001 0.000 2.009 867 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 867 K C 2.174 178.772 176.600 -0.002 0.000 1.049 867 K CA 1.431 57.717 56.287 -0.002 0.000 0.929 867 K CB 0.091 32.590 32.500 -0.002 0.000 0.714 867 K HN 0.019 nan 8.250 nan 0.000 0.440 868 K N 1.089 121.488 120.400 -0.002 0.000 2.057 868 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 868 K C 2.044 178.643 176.600 -0.001 0.000 1.049 868 K CA 1.687 57.973 56.287 -0.002 0.000 0.931 868 K CB -0.254 32.245 32.500 -0.001 0.000 0.714 868 K HN 0.384 nan 8.250 nan 0.000 0.440 869 E N 0.680 120.879 120.200 -0.001 0.000 2.110 869 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 869 E C 2.119 178.718 176.600 -0.001 0.000 0.988 869 E CA 0.771 57.171 56.400 -0.001 0.000 0.804 869 E CB -0.096 29.604 29.700 -0.001 0.000 0.745 869 E HN 0.154 nan 8.360 nan 0.000 0.458 870 L N 0.707 121.929 121.223 -0.001 0.000 2.109 870 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 870 L C 2.289 179.158 176.870 -0.002 0.000 1.086 870 L CA 1.053 55.892 54.840 -0.002 0.000 0.760 870 L CB -0.249 41.809 42.059 -0.002 0.000 0.910 870 L HN 0.133 nan 8.230 nan 0.000 0.437 871 E N 0.154 120.353 120.200 -0.003 0.000 2.031 871 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 871 E C 2.066 178.664 176.600 -0.003 0.000 0.994 871 E CA 1.419 57.817 56.400 -0.003 0.000 0.800 871 E CB -0.055 29.643 29.700 -0.003 0.000 0.752 871 E HN 0.514 nan 8.360 nan 0.000 0.447 872 E N 0.710 120.908 120.200 -0.002 0.000 2.110 872 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 872 E C 2.192 178.791 176.600 -0.001 0.000 0.988 872 E CA 0.973 57.372 56.400 -0.002 0.000 0.804 872 E CB -0.052 29.648 29.700 -0.001 0.000 0.745 872 E HN 0.299 nan 8.360 nan 0.000 0.458 873 Q N 0.302 120.101 119.800 -0.001 0.000 2.119 873 Q HA -0.107 4.233 4.340 -0.001 0.000 0.201 873 Q C 1.857 177.856 176.000 -0.001 0.000 0.972 873 Q CA 0.852 56.655 55.803 -0.001 0.000 0.847 873 Q CB 0.016 28.754 28.738 -0.000 0.000 0.903 873 Q HN 0.196 nan 8.270 nan 0.000 0.433 874 N N -0.066 118.632 118.700 -0.003 0.000 2.244 874 N HA -0.096 4.643 4.740 -0.001 0.000 0.183 874 N C 1.770 177.277 175.510 -0.005 0.000 1.016 874 N CA 0.779 53.827 53.050 -0.005 0.000 0.866 874 N CB -0.126 38.357 38.487 -0.006 0.000 0.980 874 N HN 0.033 nan 8.380 nan 0.000 0.430 875 V N 0.699 120.610 119.914 -0.005 0.000 2.358 875 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 875 V C 2.133 178.225 176.094 -0.003 0.000 1.047 875 V CA 1.713 64.010 62.300 -0.005 0.000 1.035 875 V CB -0.904 30.917 31.823 -0.004 0.000 0.658 875 V HN 0.318 nan 8.190 nan 0.000 0.452 876 T N 0.482 115.036 114.554 -0.001 0.000 2.777 876 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 876 T C 1.902 176.603 174.700 0.002 0.000 1.040 876 T CA 1.459 63.560 62.100 0.001 0.000 1.141 876 T CB -0.286 68.583 68.868 0.002 0.000 0.868 876 T HN 0.283 nan 8.240 nan 0.000 0.444 877 L N 0.557 121.781 121.223 0.001 0.000 2.083 877 L HA -0.009 4.331 4.340 -0.001 0.000 0.209 877 L C 2.523 179.393 176.870 -0.000 0.000 1.083 877 L CA 0.868 55.709 54.840 0.002 0.000 0.752 877 L CB -0.490 41.569 42.059 -0.000 0.000 0.899 877 L HN 0.252 nan 8.230 nan 0.000 0.433 878 L N -0.156 121.064 121.223 -0.006 0.000 2.093 878 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 878 L C 2.410 179.276 176.870 -0.007 0.000 1.085 878 L CA 1.616 56.449 54.840 -0.012 0.000 0.755 878 L CB -0.205 41.844 42.059 -0.017 0.000 0.904 878 L HN 0.385 nan 8.230 nan 0.000 0.435 879 E N -0.636 119.564 120.200 -0.001 0.000 2.072 879 E HA -0.250 4.099 4.350 -0.001 0.000 0.191 879 E C 2.092 178.701 176.600 0.014 0.000 0.985 879 E CA 1.068 57.471 56.400 0.005 0.000 0.801 879 E CB 0.013 29.716 29.700 0.005 0.000 0.750 879 E HN 0.606 nan 8.360 nan 0.000 0.452 880 Q N 0.679 120.487 119.800 0.014 0.000 2.167 880 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 880 Q C 2.132 178.152 176.000 0.034 0.000 0.970 880 Q CA 0.923 56.740 55.803 0.022 0.000 0.855 880 Q CB -0.052 28.696 28.738 0.018 0.000 0.911 880 Q HN 0.092 nan 8.270 nan 0.000 0.438 881 K N 0.933 121.349 120.400 0.027 0.000 2.002 881 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 881 K C 1.548 178.188 176.600 0.066 0.000 1.048 881 K CA 1.472 57.781 56.287 0.037 0.000 0.930 881 K CB 0.043 32.546 32.500 0.004 0.000 0.714 881 K HN 0.124 nan 8.250 nan 0.000 0.438 882 N N 1.547 120.269 118.700 0.036 0.000 2.223 882 N HA -0.145 4.595 4.740 -0.001 0.000 0.185 882 N C 1.262 176.843 175.510 0.118 0.000 1.016 882 N CA 1.402 54.487 53.050 0.058 0.000 0.863 882 N CB -0.417 38.078 38.487 0.013 0.000 0.983 882 N HN 0.305 nan 8.380 nan 0.000 0.429 883 D N 0.557 121.005 120.400 0.080 0.000 2.117 883 D HA -0.016 4.624 4.640 -0.001 0.000 0.198 883 D C 2.169 178.517 176.300 0.081 0.000 0.982 883 D CA 0.401 54.443 54.000 0.070 0.000 0.828 883 D CB -0.275 40.551 40.800 0.043 0.000 0.967 883 D HN 0.204 nan 8.370 nan 0.000 0.464 884 L N -0.319 120.958 121.223 0.090 0.000 2.046 884 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 884 L C 2.304 179.238 176.870 0.106 0.000 1.077 884 L CA 0.681 55.569 54.840 0.081 0.000 0.747 884 L CB -0.330 41.777 42.059 0.079 0.000 0.896 884 L HN -0.028 nan 8.230 nan 0.000 0.432 885 F N 0.792 120.742 119.950 0.000 0.000 2.095 885 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 885 F C 2.267 178.067 175.800 -0.000 0.000 1.104 885 F CA 1.637 59.637 58.000 -0.000 0.000 1.232 885 F CB -0.668 38.332 39.000 -0.000 0.000 0.987 885 F HN -0.003 nan 8.300 nan 0.000 0.475 886 G N -1.148 107.733 108.800 0.136 0.000 2.421 886 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 886 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 886 G C 1.850 176.731 174.900 -0.032 0.000 1.171 886 G CA 1.008 46.133 45.100 0.042 0.000 0.775 886 G HN 0.408 nan 8.290 nan 0.000 0.543 887 S N -0.129 115.562 115.700 -0.014 0.000 2.402 887 S HA -0.053 4.417 4.470 -0.001 0.000 0.229 887 S C 2.182 176.744 174.600 -0.064 0.000 1.021 887 S CA 1.255 59.438 58.200 -0.028 0.000 0.974 887 S CB -0.229 62.967 63.200 -0.006 0.000 0.800 887 S HN 0.440 nan 8.310 nan 0.000 0.484 888 M N 1.037 120.575 119.600 -0.103 0.000 2.132 888 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 888 M C 1.598 177.793 176.300 -0.176 0.000 1.065 888 M CA 1.360 56.575 55.300 -0.141 0.000 1.122 888 M CB -0.070 32.417 32.600 -0.188 0.000 1.365 888 M HN 0.015 nan 8.290 nan 0.000 0.411 889 K N 0.302 120.561 120.400 -0.235 0.000 2.097 889 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 889 K C 1.851 178.386 176.600 -0.107 0.000 1.050 889 K CA 1.439 57.608 56.287 -0.198 0.000 0.938 889 K CB -0.509 31.859 32.500 -0.220 0.000 0.718 889 K HN 0.592 nan 8.250 nan 0.000 0.442 890 Q N 0.357 120.108 119.800 -0.081 0.000 2.119 890 Q HA 0.007 4.347 4.340 -0.001 0.000 0.201 890 Q C 2.265 178.238 176.000 -0.045 0.000 0.972 890 Q CA 0.815 56.589 55.803 -0.049 0.000 0.847 890 Q CB -0.044 28.674 28.738 -0.033 0.000 0.903 890 Q HN 0.201 nan 8.270 nan 0.000 0.433 891 L N 0.534 121.726 121.223 -0.051 0.000 2.093 891 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 891 L C 2.113 178.958 176.870 -0.042 0.000 1.085 891 L CA 1.187 56.002 54.840 -0.040 0.000 0.755 891 L CB -0.238 41.797 42.059 -0.040 0.000 0.904 891 L HN 0.257 nan 8.230 nan 0.000 0.435 892 E N -0.144 120.021 120.200 -0.058 0.000 2.110 892 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 892 E C 1.673 178.248 176.600 -0.042 0.000 0.988 892 E CA 1.203 57.571 56.400 -0.054 0.000 0.804 892 E CB -0.040 29.616 29.700 -0.074 0.000 0.745 892 E HN 0.461 nan 8.360 nan 0.000 0.458 893 D N 0.634 121.009 120.400 -0.043 0.000 2.144 893 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 893 D C 1.766 178.053 176.300 -0.022 0.000 0.978 893 D CA 0.950 54.931 54.000 -0.031 0.000 0.833 893 D CB -0.077 40.704 40.800 -0.030 0.000 0.961 893 D HN 0.059 nan 8.370 nan 0.000 0.470 894 K N 0.612 120.999 120.400 -0.021 0.000 2.057 894 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 894 K C 1.995 178.589 176.600 -0.009 0.000 1.050 894 K CA 0.582 56.861 56.287 -0.013 0.000 0.935 894 K CB 0.107 32.599 32.500 -0.013 0.000 0.715 894 K HN -0.095 nan 8.250 nan 0.000 0.439 895 V N 1.560 121.466 119.914 -0.013 0.000 2.343 895 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 895 V C 2.297 178.388 176.094 -0.005 0.000 1.051 895 V CA 2.125 64.421 62.300 -0.008 0.000 1.036 895 V CB -0.458 31.358 31.823 -0.013 0.000 0.654 895 V HN 0.481 nan 8.190 nan 0.000 0.451 896 E N 0.131 120.324 120.200 -0.012 0.000 2.097 896 E HA -0.331 4.018 4.350 -0.001 0.000 0.196 896 E C 2.163 178.761 176.600 -0.003 0.000 1.000 896 E CA 1.917 58.310 56.400 -0.012 0.000 0.804 896 E CB -0.058 29.631 29.700 -0.019 0.000 0.740 896 E HN 0.621 nan 8.360 nan 0.000 0.454 897 E N 0.445 120.644 120.200 -0.001 0.000 2.072 897 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 897 E C 2.109 178.720 176.600 0.020 0.000 0.982 897 E CA 0.876 57.280 56.400 0.007 0.000 0.803 897 E CB -0.252 29.450 29.700 0.003 0.000 0.755 897 E HN 0.354 nan 8.360 nan 0.000 0.453 898 L N 0.053 121.286 121.223 0.017 0.000 2.083 898 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 898 L C 2.435 179.328 176.870 0.039 0.000 1.083 898 L CA 0.856 55.711 54.840 0.025 0.000 0.752 898 L CB -0.391 41.678 42.059 0.016 0.000 0.899 898 L HN 0.225 nan 8.230 nan 0.000 0.433 899 L N -1.150 120.093 121.223 0.034 0.000 2.093 899 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 899 L C 2.672 179.595 176.870 0.087 0.000 1.085 899 L CA 0.987 55.856 54.840 0.049 0.000 0.755 899 L CB -0.414 41.660 42.059 0.025 0.000 0.904 899 L HN 0.193 nan 8.230 nan 0.000 0.435 900 S N -0.289 115.455 115.700 0.072 0.000 2.368 900 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 900 S C 1.938 176.639 174.600 0.169 0.000 1.029 900 S CA 1.125 59.390 58.200 0.109 0.000 0.988 900 S CB -0.072 63.160 63.200 0.052 0.000 0.838 900 S HN 0.338 nan 8.310 nan 0.000 0.462 901 K N 1.632 122.102 120.400 0.116 0.000 2.057 901 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 901 K C 2.167 178.845 176.600 0.131 0.000 1.049 901 K CA 1.063 57.426 56.287 0.127 0.000 0.931 901 K CB -0.240 32.307 32.500 0.079 0.000 0.714 901 K HN 0.297 nan 8.250 nan 0.000 0.440 902 N N 0.340 119.103 118.700 0.105 0.000 2.069 902 N HA -0.226 4.513 4.740 -0.001 0.000 0.191 902 N C 1.920 177.489 175.510 0.098 0.000 1.031 902 N CA 1.373 54.471 53.050 0.080 0.000 0.852 902 N CB -0.108 38.422 38.487 0.072 0.000 1.018 902 N HN 0.192 nan 8.380 nan 0.000 0.423 903 Y N 1.064 121.389 120.300 0.041 0.000 2.128 903 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 903 Y C 2.654 178.593 175.900 0.065 0.000 1.154 903 Y CA 2.466 60.591 58.100 0.043 0.000 1.149 903 Y CB -0.921 37.566 38.460 0.045 0.000 0.976 903 Y HN 0.288 nan 8.280 nan 0.000 0.505 904 H N -0.237 118.822 119.070 -0.019 0.000 2.357 904 H HA -0.109 4.446 4.556 -0.001 0.000 0.301 904 H C 2.015 177.272 175.328 -0.118 0.000 1.082 904 H CA 2.257 58.245 56.048 -0.100 0.000 1.342 904 H CB -0.465 29.310 29.762 0.021 0.000 1.389 904 H HN 0.421 nan 8.280 nan 0.000 0.511 905 L N 0.207 121.319 121.223 -0.185 0.000 2.046 905 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 905 L C 2.471 179.211 176.870 -0.217 0.000 1.077 905 L CA 1.570 56.279 54.840 -0.220 0.000 0.747 905 L CB -0.376 41.638 42.059 -0.074 0.000 0.896 905 L HN 0.413 nan 8.230 nan 0.000 0.432 906 E N 0.024 120.118 120.200 -0.177 0.000 2.153 906 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 906 E C 1.833 178.306 176.600 -0.212 0.000 0.988 906 E CA 0.936 57.240 56.400 -0.160 0.000 0.811 906 E CB -0.216 29.412 29.700 -0.120 0.000 0.746 906 E HN 0.520 nan 8.360 nan 0.000 0.466 907 N N 0.983 119.493 118.700 -0.316 0.000 2.142 907 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 907 N C 1.715 177.086 175.510 -0.233 0.000 1.023 907 N CA 0.776 53.649 53.050 -0.296 0.000 0.852 907 N CB -0.150 38.119 38.487 -0.363 0.000 0.998 907 N HN 0.168 nan 8.380 nan 0.000 0.424 908 E N 0.670 120.688 120.200 -0.304 0.000 2.051 908 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 908 E C 2.108 178.617 176.600 -0.152 0.000 0.991 908 E CA 0.553 56.807 56.400 -0.243 0.000 0.799 908 E CB -0.303 29.201 29.700 -0.326 0.000 0.748 908 E HN 0.087 nan 8.360 nan 0.000 0.449 909 V N 1.499 121.327 119.914 -0.144 0.000 2.407 909 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 909 V C 2.416 178.462 176.094 -0.080 0.000 1.055 909 V CA 1.752 63.994 62.300 -0.096 0.000 1.049 909 V CB -0.774 30.999 31.823 -0.084 0.000 0.662 909 V HN 0.243 nan 8.190 nan 0.000 0.455 910 A N -0.138 122.628 122.820 -0.091 0.000 1.930 910 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 910 A C 2.405 179.953 177.584 -0.061 0.000 1.175 910 A CA 1.839 53.833 52.037 -0.071 0.000 0.627 910 A CB -0.519 18.435 19.000 -0.077 0.000 0.815 910 A HN 0.481 nan 8.150 nan 0.000 0.443 911 R N -0.354 120.103 120.500 -0.071 0.000 2.073 911 R HA -0.069 4.270 4.340 -0.001 0.000 0.234 911 R C 1.933 178.206 176.300 -0.044 0.000 1.134 911 R CA 1.612 57.679 56.100 -0.055 0.000 0.952 911 R CB -0.369 29.894 30.300 -0.062 0.000 0.850 911 R HN 0.521 nan 8.270 nan 0.000 0.433 912 L N 0.490 121.683 121.223 -0.050 0.000 2.044 912 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 912 L C 2.481 179.331 176.870 -0.032 0.000 1.075 912 L CA 1.400 56.217 54.840 -0.039 0.000 0.747 912 L CB -0.363 41.671 42.059 -0.043 0.000 0.903 912 L HN 0.110 nan 8.230 nan 0.000 0.435 913 K N 0.094 120.473 120.400 -0.035 0.000 2.211 913 K HA -0.223 4.097 4.320 -0.001 0.000 0.204 913 K C 2.118 178.704 176.600 -0.024 0.000 1.047 913 K CA 1.069 57.339 56.287 -0.029 0.000 0.935 913 K CB -0.035 32.447 32.500 -0.030 0.000 0.728 913 K HN -0.006 nan 8.250 nan 0.000 0.452 914 K N 1.307 121.691 120.400 -0.026 0.000 2.155 914 K HA -0.021 4.298 4.320 -0.001 0.000 0.203 914 K C 1.730 178.319 176.600 -0.017 0.000 1.052 914 K CA 0.926 57.201 56.287 -0.021 0.000 0.948 914 K CB 0.002 32.489 32.500 -0.022 0.000 0.728 914 K HN 0.049 nan 8.250 nan 0.000 0.448 915 L N -0.605 120.607 121.223 -0.018 0.000 2.095 915 L HA -0.089 4.250 4.340 -0.001 0.000 0.204 915 L C 2.106 178.968 176.870 -0.013 0.000 1.080 915 L CA 0.651 55.482 54.840 -0.015 0.000 0.759 915 L CB -0.365 41.685 42.059 -0.016 0.000 0.914 915 L HN -0.059 nan 8.230 nan 0.000 0.439 916 V N -0.233 119.672 119.914 -0.015 0.000 2.379 916 V HA -0.018 4.102 4.120 -0.001 0.000 0.245 916 V C 1.600 177.687 176.094 -0.012 0.000 1.044 916 V CA 1.678 63.971 62.300 -0.013 0.000 1.036 916 V CB -0.546 31.269 31.823 -0.015 0.000 0.664 916 V HN 0.727 nan 8.190 nan 0.000 0.453 917 G N -0.340 108.452 108.800 -0.013 0.000 2.151 917 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.140 917 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.140 917 G C -0.088 174.805 174.900 -0.012 0.000 1.020 917 G CA -0.066 45.028 45.100 -0.011 0.000 0.688 917 G HN 0.466 nan 8.290 nan 0.000 0.500 918 E N 0.000 120.192 120.200 -0.014 0.000 0.000 918 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 918 E CA 0.000 56.392 56.400 -0.014 0.000 0.000 918 E CB 0.000 29.690 29.700 -0.016 0.000 0.000 918 E HN 0.000 nan 8.360 nan 0.000 0.000