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_D 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 1.896 122.096 120.200 -0.000 0.000 2.444 844 E HA -0.271 4.079 4.350 0.001 0.000 0.205 844 E C 1.488 178.088 176.600 -0.000 0.000 1.054 844 E CA 1.157 57.557 56.400 -0.000 0.000 0.873 844 E CB 0.005 29.705 29.700 -0.000 0.000 0.793 844 E HN 0.215 nan 8.360 nan 0.000 0.549 845 E N -0.320 119.879 120.200 -0.000 0.000 2.401 845 E HA -0.198 4.153 4.350 0.001 0.000 0.199 845 E C 1.787 178.387 176.600 -0.000 0.000 1.023 845 E CA 0.461 56.861 56.400 -0.000 0.000 0.859 845 E CB 0.027 29.727 29.700 -0.000 0.000 0.780 845 E HN 0.307 nan 8.360 nan 0.000 0.523 846 M N 0.929 120.528 119.600 -0.000 0.000 2.195 846 M HA -0.220 4.261 4.480 0.001 0.000 0.260 846 M C 2.046 178.346 176.300 -0.000 0.000 1.066 846 M CA 1.570 56.870 55.300 -0.000 0.000 1.089 846 M CB -0.429 32.171 32.600 -0.000 0.000 1.377 846 M HN 0.021 nan 8.290 nan 0.000 0.411 847 K N -0.444 119.956 120.400 -0.000 0.000 2.097 847 K HA -0.181 4.140 4.320 0.001 0.000 0.205 847 K C 1.736 178.336 176.600 -0.000 0.000 1.050 847 K CA 1.111 57.398 56.287 -0.000 0.000 0.938 847 K CB -0.058 32.441 32.500 -0.000 0.000 0.718 847 K HN 0.168 nan 8.250 nan 0.000 0.442 848 E N 1.122 121.322 120.200 -0.000 0.000 2.150 848 E HA -0.170 4.181 4.350 0.001 0.000 0.193 848 E C 1.909 178.509 176.600 -0.000 0.000 0.985 848 E CA 1.186 57.586 56.400 -0.000 0.000 0.814 848 E CB 0.089 29.789 29.700 -0.000 0.000 0.752 848 E HN 0.458 nan 8.360 nan 0.000 0.466 849 Q N -0.277 119.523 119.800 -0.000 0.000 2.224 849 Q HA -0.031 4.309 4.340 0.001 0.000 0.203 849 Q C 2.300 178.300 176.000 -0.000 0.000 0.970 849 Q CA 0.661 56.464 55.803 -0.000 0.000 0.865 849 Q CB 0.124 28.862 28.738 -0.000 0.000 0.922 849 Q HN 0.268 nan 8.270 nan 0.000 0.445 850 L N 0.047 121.270 121.223 -0.000 0.000 2.162 850 L HA -0.103 4.237 4.340 0.001 0.000 0.205 850 L C 2.048 178.918 176.870 -0.000 0.000 1.086 850 L CA 0.866 55.706 54.840 -0.000 0.000 0.778 850 L CB -0.156 41.903 42.059 -0.000 0.000 0.928 850 L HN 0.074 nan 8.230 nan 0.000 0.446 851 K N -0.049 120.351 120.400 -0.000 0.000 2.147 851 K HA -0.185 4.135 4.320 0.001 0.000 0.205 851 K C 2.112 178.712 176.600 -0.000 0.000 1.049 851 K CA 1.224 57.510 56.287 -0.000 0.000 0.936 851 K CB -0.055 32.445 32.500 -0.000 0.000 0.722 851 K HN 0.407 nan 8.250 nan 0.000 0.446 852 Q N 0.117 119.917 119.800 -0.000 0.000 2.083 852 Q HA -0.108 4.232 4.340 0.001 0.000 0.198 852 Q C 2.140 178.140 176.000 -0.000 0.000 0.969 852 Q CA 1.143 56.945 55.803 -0.000 0.000 0.838 852 Q CB -0.170 28.568 28.738 -0.000 0.000 0.900 852 Q HN 0.209 nan 8.270 nan 0.000 0.436 853 M N 1.778 121.378 119.600 -0.000 0.000 2.106 853 M HA -0.217 4.264 4.480 0.001 0.000 0.259 853 M C 0.662 176.962 176.300 -0.001 0.000 1.068 853 M CA 1.989 57.289 55.300 -0.001 0.000 1.100 853 M CB -0.208 32.392 32.600 -0.001 0.000 1.351 853 M HN 0.030 nan 8.290 nan 0.000 0.404 854 D N -0.415 119.985 120.400 -0.000 0.000 2.144 854 D HA -0.154 4.487 4.640 0.001 0.000 0.200 854 D C 1.901 178.201 176.300 -0.000 0.000 0.978 854 D CA 1.453 55.453 54.000 -0.000 0.000 0.833 854 D CB -0.225 40.575 40.800 -0.000 0.000 0.961 854 D HN 0.367 nan 8.370 nan 0.000 0.470 855 K N 0.388 120.787 120.400 -0.000 0.000 2.057 855 K HA -0.055 4.266 4.320 0.001 0.000 0.207 855 K C 1.910 178.509 176.600 -0.000 0.000 1.049 855 K CA 0.961 57.248 56.287 -0.000 0.000 0.931 855 K CB -0.250 32.249 32.500 -0.000 0.000 0.714 855 K HN 0.100 nan 8.250 nan 0.000 0.440 856 M N 0.198 119.798 119.600 -0.001 0.000 2.213 856 M HA -0.148 4.332 4.480 0.001 0.000 0.263 856 M C 1.533 177.833 176.300 -0.001 0.000 1.062 856 M CA 1.667 56.967 55.300 -0.001 0.000 1.105 856 M CB 0.054 32.654 32.600 -0.001 0.000 1.385 856 M HN 0.046 nan 8.290 nan 0.000 0.417 857 K N -0.341 120.058 120.400 -0.001 0.000 2.155 857 K HA -0.116 4.204 4.320 0.001 0.000 0.203 857 K C 1.743 178.342 176.600 -0.001 0.000 1.052 857 K CA 1.242 57.528 56.287 -0.001 0.000 0.948 857 K CB -0.061 32.439 32.500 -0.001 0.000 0.728 857 K HN 0.494 nan 8.250 nan 0.000 0.448 858 E N 0.803 121.003 120.200 -0.001 0.000 2.107 858 E HA -0.146 4.204 4.350 0.001 0.000 0.191 858 E C 1.395 177.995 176.600 -0.001 0.000 0.982 858 E CA 0.835 57.234 56.400 -0.000 0.000 0.809 858 E CB 0.084 29.784 29.700 -0.000 0.000 0.756 858 E HN 0.247 nan 8.360 nan 0.000 0.459 859 D N 0.812 121.211 120.400 -0.001 0.000 2.144 859 D HA -0.132 4.509 4.640 0.001 0.000 0.200 859 D C 1.964 178.264 176.300 -0.001 0.000 0.978 859 D CA 0.529 54.529 54.000 -0.001 0.000 0.833 859 D CB -0.098 40.702 40.800 -0.001 0.000 0.961 859 D HN 0.067 nan 8.370 nan 0.000 0.470 860 L N 1.124 122.346 121.223 -0.001 0.000 2.017 860 L HA -0.078 4.262 4.340 0.001 0.000 0.208 860 L C 2.180 179.049 176.870 -0.001 0.000 1.073 860 L CA 1.751 56.590 54.840 -0.001 0.000 0.745 860 L CB -0.925 41.133 42.059 -0.001 0.000 0.894 860 L HN -0.036 nan 8.230 nan 0.000 0.432 861 A N -0.516 122.304 122.820 -0.001 0.000 1.883 861 A HA -0.294 4.026 4.320 0.001 0.000 0.217 861 A C 2.468 180.052 177.584 -0.001 0.000 1.186 861 A CA 2.160 54.197 52.037 -0.001 0.000 0.624 861 A CB -0.708 18.292 19.000 -0.001 0.000 0.822 861 A HN 0.517 nan 8.150 nan 0.000 0.444 862 K N -0.990 119.409 120.400 -0.001 0.000 2.032 862 K HA -0.162 4.159 4.320 0.001 0.000 0.209 862 K C 2.067 178.667 176.600 -0.001 0.000 1.048 862 K CA 2.002 58.289 56.287 -0.001 0.000 0.927 862 K CB -0.467 32.032 32.500 -0.001 0.000 0.712 862 K HN 0.444 nan 8.250 nan 0.000 0.441 863 T N 1.609 116.163 114.554 -0.001 0.000 2.674 863 T HA -0.123 4.227 4.350 0.001 0.000 0.265 863 T C 1.664 176.363 174.700 -0.001 0.000 1.039 863 T CA 1.256 63.355 62.100 -0.001 0.000 1.150 863 T CB -0.233 68.635 68.868 -0.001 0.000 0.864 863 T HN 0.298 nan 8.240 nan 0.000 0.427 864 E N 0.846 121.045 120.200 -0.001 0.000 2.097 864 E HA -0.178 4.172 4.350 0.001 0.000 0.196 864 E C 2.361 178.960 176.600 -0.001 0.000 1.000 864 E CA 1.193 57.593 56.400 -0.001 0.000 0.804 864 E CB -0.249 29.451 29.700 -0.001 0.000 0.740 864 E HN 0.352 nan 8.360 nan 0.000 0.454 865 R N 0.484 120.983 120.500 -0.001 0.000 2.096 865 R HA -0.084 4.256 4.340 0.001 0.000 0.235 865 R C 2.436 178.735 176.300 -0.001 0.000 1.127 865 R CA 1.190 57.290 56.100 -0.001 0.000 0.968 865 R CB -0.217 30.083 30.300 -0.001 0.000 0.861 865 R HN 0.148 nan 8.270 nan 0.000 0.440 866 I N 1.138 121.708 120.570 -0.001 0.000 2.233 866 I HA -0.247 3.924 4.170 0.001 0.000 0.243 866 I C 2.218 178.334 176.117 -0.001 0.000 1.093 866 I CA 1.520 62.819 61.300 -0.001 0.000 1.380 866 I CB -0.380 37.620 38.000 -0.001 0.000 1.067 866 I HN 0.271 nan 8.210 nan 0.000 0.413 867 K N 1.686 122.085 120.400 -0.001 0.000 2.097 867 K HA -0.238 4.082 4.320 0.001 0.000 0.206 867 K C 2.114 178.713 176.600 -0.002 0.000 1.049 867 K CA 1.543 57.829 56.287 -0.002 0.000 0.933 867 K CB -0.362 32.136 32.500 -0.002 0.000 0.717 867 K HN 0.175 nan 8.250 nan 0.000 0.442 868 K N 1.392 121.791 120.400 -0.002 0.000 2.147 868 K HA -0.214 4.107 4.320 0.001 0.000 0.205 868 K C 2.213 178.812 176.600 -0.001 0.000 1.049 868 K CA 1.706 57.992 56.287 -0.002 0.000 0.936 868 K CB 0.019 32.518 32.500 -0.001 0.000 0.722 868 K HN 0.430 nan 8.250 nan 0.000 0.446 869 E N 0.575 120.775 120.200 -0.001 0.000 2.072 869 E HA -0.173 4.177 4.350 0.001 0.000 0.191 869 E C 2.029 178.629 176.600 -0.001 0.000 0.985 869 E CA 0.872 57.272 56.400 -0.001 0.000 0.801 869 E CB -0.024 29.676 29.700 -0.000 0.000 0.750 869 E HN 0.319 nan 8.360 nan 0.000 0.452 870 L N 0.687 121.910 121.223 -0.001 0.000 2.093 870 L HA -0.150 4.190 4.340 0.001 0.000 0.208 870 L C 2.485 179.354 176.870 -0.002 0.000 1.085 870 L CA 1.254 56.093 54.840 -0.001 0.000 0.755 870 L CB -0.345 41.713 42.059 -0.002 0.000 0.904 870 L HN 0.188 nan 8.230 nan 0.000 0.435 871 E N 0.142 120.340 120.200 -0.002 0.000 2.058 871 E HA -0.244 4.106 4.350 0.001 0.000 0.194 871 E C 2.081 178.679 176.600 -0.003 0.000 0.997 871 E CA 1.465 57.863 56.400 -0.003 0.000 0.801 871 E CB -0.048 29.650 29.700 -0.003 0.000 0.746 871 E HN 0.531 nan 8.360 nan 0.000 0.450 872 E N 0.774 120.973 120.200 -0.002 0.000 2.058 872 E HA -0.260 4.090 4.350 0.001 0.000 0.194 872 E C 2.302 178.901 176.600 -0.001 0.000 0.997 872 E CA 1.484 57.883 56.400 -0.001 0.000 0.801 872 E CB -0.228 29.472 29.700 -0.001 0.000 0.746 872 E HN 0.408 nan 8.360 nan 0.000 0.450 873 Q N 0.670 120.470 119.800 -0.001 0.000 2.224 873 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 873 Q C 1.617 177.616 176.000 -0.001 0.000 0.970 873 Q CA 1.001 56.804 55.803 -0.000 0.000 0.865 873 Q CB -0.156 28.583 28.738 0.000 0.000 0.922 873 Q HN 0.118 nan 8.270 nan 0.000 0.445 874 N N 0.786 119.485 118.700 -0.002 0.000 2.309 874 N HA -0.063 4.678 4.740 0.001 0.000 0.182 874 N C 1.797 177.304 175.510 -0.004 0.000 1.018 874 N CA 0.973 54.021 53.050 -0.003 0.000 0.876 874 N CB 0.015 38.499 38.487 -0.005 0.000 0.972 874 N HN 0.117 nan 8.380 nan 0.000 0.434 875 V N 0.777 120.689 119.914 -0.004 0.000 2.379 875 V HA -0.151 3.969 4.120 0.001 0.000 0.245 875 V C 2.099 178.192 176.094 -0.002 0.000 1.044 875 V CA 1.589 63.886 62.300 -0.004 0.000 1.036 875 V CB -0.719 31.102 31.823 -0.004 0.000 0.664 875 V HN 0.304 nan 8.190 nan 0.000 0.453 876 T N 0.305 114.859 114.554 -0.000 0.000 2.867 876 T HA -0.063 4.288 4.350 0.001 0.000 0.268 876 T C 1.860 176.562 174.700 0.004 0.000 1.057 876 T CA 1.229 63.331 62.100 0.002 0.000 1.136 876 T CB -0.193 68.676 68.868 0.003 0.000 0.874 876 T HN 0.274 nan 8.240 nan 0.000 0.466 877 L N 0.427 121.651 121.223 0.002 0.000 2.056 877 L HA -0.027 4.314 4.340 0.001 0.000 0.207 877 L C 2.493 179.365 176.870 0.003 0.000 1.078 877 L CA 0.673 55.515 54.840 0.004 0.000 0.749 877 L CB -0.507 41.553 42.059 0.002 0.000 0.901 877 L HN 0.232 nan 8.230 nan 0.000 0.433 878 L N 0.184 121.405 121.223 -0.003 0.000 2.042 878 L HA -0.231 4.110 4.340 0.001 0.000 0.210 878 L C 2.507 179.375 176.870 -0.003 0.000 1.076 878 L CA 1.846 56.681 54.840 -0.009 0.000 0.749 878 L CB -0.923 41.127 42.059 -0.015 0.000 0.893 878 L HN 0.366 nan 8.230 nan 0.000 0.432 879 E N -0.762 119.439 120.200 0.001 0.000 2.038 879 E HA -0.272 4.078 4.350 0.001 0.000 0.195 879 E C 2.122 178.732 176.600 0.016 0.000 1.000 879 E CA 1.379 57.784 56.400 0.007 0.000 0.803 879 E CB -0.030 29.674 29.700 0.007 0.000 0.750 879 E HN 0.569 nan 8.360 nan 0.000 0.448 880 Q N 0.528 120.338 119.800 0.017 0.000 2.084 880 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 880 Q C 2.173 178.196 176.000 0.038 0.000 0.978 880 Q CA 1.377 57.195 55.803 0.025 0.000 0.844 880 Q CB -0.126 28.624 28.738 0.020 0.000 0.898 880 Q HN 0.092 nan 8.270 nan 0.000 0.426 881 K N 0.556 120.977 120.400 0.034 0.000 2.063 881 K HA -0.195 4.125 4.320 0.001 0.000 0.208 881 K C 1.473 178.123 176.600 0.084 0.000 1.048 881 K CA 1.570 57.889 56.287 0.052 0.000 0.928 881 K CB 0.087 32.598 32.500 0.019 0.000 0.713 881 K HN 0.119 nan 8.250 nan 0.000 0.442 882 N N 1.372 120.102 118.700 0.049 0.000 2.106 882 N HA -0.123 4.617 4.740 0.001 0.000 0.188 882 N C 1.164 176.737 175.510 0.105 0.000 1.029 882 N CA 1.627 54.715 53.050 0.065 0.000 0.848 882 N CB -0.482 38.017 38.487 0.020 0.000 1.007 882 N HN 0.248 nan 8.380 nan 0.000 0.423 883 D N 0.205 120.647 120.400 0.069 0.000 2.182 883 D HA -0.076 4.564 4.640 0.001 0.000 0.201 883 D C 1.904 178.246 176.300 0.070 0.000 0.986 883 D CA 0.590 54.625 54.000 0.059 0.000 0.847 883 D CB -0.111 40.712 40.800 0.038 0.000 0.942 883 D HN 0.222 nan 8.370 nan 0.000 0.467 884 L N -0.917 120.358 121.223 0.087 0.000 2.049 884 L HA -0.063 4.277 4.340 0.001 0.000 0.203 884 L C 2.076 179.004 176.870 0.096 0.000 1.074 884 L CA 0.511 55.397 54.840 0.078 0.000 0.749 884 L CB -0.336 41.771 42.059 0.081 0.000 0.907 884 L HN -0.002 nan 8.230 nan 0.000 0.439 885 F N 0.969 120.919 119.950 0.000 0.000 2.192 885 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 885 F C 2.212 178.013 175.800 0.000 0.000 1.079 885 F CA 1.604 59.604 58.000 0.000 0.000 1.303 885 F CB -0.469 38.531 39.000 -0.000 0.000 1.024 885 F HN 0.018 nan 8.300 nan 0.000 0.494 886 G N -1.823 107.069 108.800 0.152 0.000 2.421 886 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 886 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 886 G C 1.794 176.698 174.900 0.006 0.000 1.143 886 G CA 0.868 46.013 45.100 0.076 0.000 0.784 886 G HN 0.384 nan 8.290 nan 0.000 0.541 887 S N -0.016 115.683 115.700 -0.002 0.000 2.395 887 S HA 0.024 4.494 4.470 0.001 0.000 0.225 887 S C 2.136 176.699 174.600 -0.061 0.000 1.027 887 S CA 0.783 58.970 58.200 -0.021 0.000 0.965 887 S CB -0.185 63.010 63.200 -0.009 0.000 0.812 887 S HN 0.388 nan 8.310 nan 0.000 0.482 888 M N 0.989 120.522 119.600 -0.111 0.000 2.279 888 M HA -0.075 4.405 4.480 0.001 0.000 0.264 888 M C 1.419 177.607 176.300 -0.186 0.000 1.062 888 M CA 1.213 56.408 55.300 -0.174 0.000 1.099 888 M CB -0.011 32.412 32.600 -0.296 0.000 1.394 888 M HN 0.021 nan 8.290 nan 0.000 0.426 889 K N 0.272 120.567 120.400 -0.175 0.000 2.076 889 K HA -0.072 4.248 4.320 0.001 0.000 0.204 889 K C 1.866 178.425 176.600 -0.068 0.000 1.051 889 K CA 1.216 57.427 56.287 -0.126 0.000 0.949 889 K CB -0.486 31.966 32.500 -0.081 0.000 0.726 889 K HN 0.584 nan 8.250 nan 0.000 0.443 890 Q N 0.719 120.490 119.800 -0.049 0.000 2.050 890 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 890 Q C 2.362 178.342 176.000 -0.033 0.000 0.980 890 Q CA 1.147 56.932 55.803 -0.029 0.000 0.840 890 Q CB -0.336 28.391 28.738 -0.019 0.000 0.898 890 Q HN 0.220 nan 8.270 nan 0.000 0.424 891 L N 0.920 122.118 121.223 -0.042 0.000 2.013 891 L HA -0.250 4.091 4.340 0.001 0.000 0.212 891 L C 2.345 179.191 176.870 -0.040 0.000 1.073 891 L CA 1.509 56.326 54.840 -0.038 0.000 0.753 891 L CB -0.580 41.452 42.059 -0.045 0.000 0.890 891 L HN 0.282 nan 8.230 nan 0.000 0.432 892 E N -0.082 120.084 120.200 -0.056 0.000 2.085 892 E HA -0.235 4.116 4.350 0.001 0.000 0.194 892 E C 1.817 178.396 176.600 -0.035 0.000 0.994 892 E CA 1.399 57.768 56.400 -0.052 0.000 0.801 892 E CB -0.130 29.527 29.700 -0.073 0.000 0.743 892 E HN 0.476 nan 8.360 nan 0.000 0.453 893 D N 0.598 120.979 120.400 -0.031 0.000 2.097 893 D HA -0.160 4.480 4.640 0.001 0.000 0.195 893 D C 1.856 178.149 176.300 -0.011 0.000 0.989 893 D CA 1.122 55.111 54.000 -0.018 0.000 0.827 893 D CB -0.153 40.639 40.800 -0.014 0.000 0.966 893 D HN -0.071 nan 8.370 nan 0.000 0.456 894 K N 0.784 121.177 120.400 -0.012 0.000 2.009 894 K HA -0.110 4.211 4.320 0.001 0.000 0.210 894 K C 1.991 178.588 176.600 -0.004 0.000 1.049 894 K CA 0.892 57.175 56.287 -0.006 0.000 0.929 894 K CB -0.721 31.774 32.500 -0.008 0.000 0.714 894 K HN -0.040 nan 8.250 nan 0.000 0.440 895 V N 1.116 121.023 119.914 -0.011 0.000 2.380 895 V HA -0.266 3.854 4.120 0.001 0.000 0.251 895 V C 2.352 178.442 176.094 -0.006 0.000 1.063 895 V CA 2.274 64.568 62.300 -0.010 0.000 1.055 895 V CB -0.470 31.342 31.823 -0.018 0.000 0.657 895 V HN 0.461 nan 8.190 nan 0.000 0.455 896 E N -0.485 119.710 120.200 -0.008 0.000 2.072 896 E HA -0.236 4.114 4.350 0.001 0.000 0.190 896 E C 2.333 178.938 176.600 0.009 0.000 0.982 896 E CA 1.211 57.607 56.400 -0.006 0.000 0.803 896 E CB -0.040 29.653 29.700 -0.010 0.000 0.755 896 E HN 0.729 nan 8.360 nan 0.000 0.453 897 E N 0.310 120.519 120.200 0.015 0.000 2.031 897 E HA -0.224 4.127 4.350 0.001 0.000 0.193 897 E C 2.108 178.732 176.600 0.040 0.000 0.994 897 E CA 0.827 57.246 56.400 0.030 0.000 0.800 897 E CB 0.004 29.718 29.700 0.023 0.000 0.752 897 E HN 0.127 nan 8.360 nan 0.000 0.447 898 L N 0.896 122.135 121.223 0.028 0.000 2.043 898 L HA -0.199 4.141 4.340 0.001 0.000 0.212 898 L C 2.560 179.454 176.870 0.040 0.000 1.075 898 L CA 1.247 56.105 54.840 0.031 0.000 0.752 898 L CB -1.130 40.940 42.059 0.018 0.000 0.891 898 L HN 0.305 nan 8.230 nan 0.000 0.432 899 L N -1.310 119.930 121.223 0.029 0.000 2.083 899 L HA -0.188 4.153 4.340 0.001 0.000 0.209 899 L C 2.761 179.664 176.870 0.054 0.000 1.083 899 L CA 1.842 56.699 54.840 0.028 0.000 0.752 899 L CB -0.917 41.144 42.059 0.002 0.000 0.899 899 L HN 0.350 nan 8.230 nan 0.000 0.433 900 S N -0.862 114.876 115.700 0.064 0.000 2.348 900 S HA -0.220 4.251 4.470 0.001 0.000 0.221 900 S C 2.047 176.773 174.600 0.210 0.000 1.033 900 S CA 1.506 59.777 58.200 0.118 0.000 1.010 900 S CB -0.112 63.168 63.200 0.134 0.000 0.891 900 S HN 0.485 nan 8.310 nan 0.000 0.442 901 K N 1.433 121.938 120.400 0.175 0.000 2.044 901 K HA -0.157 4.163 4.320 0.001 0.000 0.210 901 K C 2.296 178.977 176.600 0.135 0.000 1.049 901 K CA 1.556 57.945 56.287 0.170 0.000 0.927 901 K CB -0.476 32.080 32.500 0.094 0.000 0.713 901 K HN 0.441 nan 8.250 nan 0.000 0.443 902 N N 0.724 119.481 118.700 0.095 0.000 2.094 902 N HA -0.243 4.498 4.740 0.001 0.000 0.191 902 N C 1.860 177.413 175.510 0.071 0.000 1.023 902 N CA 1.608 54.699 53.050 0.068 0.000 0.857 902 N CB -0.147 38.373 38.487 0.056 0.000 1.013 902 N HN 0.336 nan 8.380 nan 0.000 0.426 903 Y N 0.771 121.029 120.300 -0.070 0.000 2.200 903 Y HA -0.145 4.406 4.550 0.001 0.000 0.290 903 Y C 2.478 178.277 175.900 -0.168 0.000 1.137 903 Y CA 1.598 59.609 58.100 -0.148 0.000 1.163 903 Y CB -0.502 37.813 38.460 -0.241 0.000 0.988 903 Y HN 0.207 nan 8.280 nan 0.000 0.518 904 H N 0.169 119.163 119.070 -0.125 0.000 2.423 904 H HA -0.094 4.462 4.556 0.001 0.000 0.297 904 H C 2.325 177.550 175.328 -0.172 0.000 1.075 904 H CA 1.693 57.605 56.048 -0.228 0.000 1.342 904 H CB -0.162 29.570 29.762 -0.050 0.000 1.395 904 H HN 0.421 nan 8.280 nan 0.000 0.530 905 L N 0.570 121.798 121.223 0.008 0.000 2.027 905 L HA -0.129 4.211 4.340 0.001 0.000 0.206 905 L C 2.540 179.379 176.870 -0.052 0.000 1.074 905 L CA 0.939 55.773 54.840 -0.009 0.000 0.745 905 L CB -0.231 41.834 42.059 0.011 0.000 0.898 905 L HN 0.113 nan 8.230 nan 0.000 0.433 906 E N 0.328 120.484 120.200 -0.074 0.000 2.171 906 E HA -0.216 4.134 4.350 0.001 0.000 0.197 906 E C 1.854 178.389 176.600 -0.109 0.000 0.997 906 E CA 1.024 57.378 56.400 -0.076 0.000 0.810 906 E CB -0.352 29.311 29.700 -0.062 0.000 0.738 906 E HN 0.512 nan 8.360 nan 0.000 0.467 907 N N 0.720 119.309 118.700 -0.184 0.000 2.171 907 N HA -0.108 4.632 4.740 0.001 0.000 0.184 907 N C 1.641 177.097 175.510 -0.090 0.000 1.021 907 N CA 0.602 53.550 53.050 -0.170 0.000 0.854 907 N CB -0.120 38.209 38.487 -0.263 0.000 0.994 907 N HN 0.165 nan 8.380 nan 0.000 0.426 908 E N 0.830 120.988 120.200 -0.069 0.000 2.153 908 E HA -0.073 4.277 4.350 0.001 0.000 0.194 908 E C 2.044 178.625 176.600 -0.033 0.000 0.988 908 E CA 0.392 56.768 56.400 -0.040 0.000 0.811 908 E CB -0.102 29.582 29.700 -0.027 0.000 0.746 908 E HN 0.118 nan 8.360 nan 0.000 0.466 909 V N 1.213 121.106 119.914 -0.035 0.000 2.283 909 V HA -0.203 3.917 4.120 0.001 0.000 0.243 909 V C 2.430 178.509 176.094 -0.025 0.000 1.039 909 V CA 1.624 63.909 62.300 -0.025 0.000 1.016 909 V CB -0.785 31.024 31.823 -0.023 0.000 0.650 909 V HN 0.237 nan 8.190 nan 0.000 0.449 910 A N -0.178 122.622 122.820 -0.033 0.000 1.892 910 A HA -0.296 4.025 4.320 0.001 0.000 0.218 910 A C 2.382 179.952 177.584 -0.023 0.000 1.188 910 A CA 2.282 54.302 52.037 -0.028 0.000 0.631 910 A CB -0.639 18.340 19.000 -0.035 0.000 0.822 910 A HN 0.452 nan 8.150 nan 0.000 0.447 911 R N -0.513 119.970 120.500 -0.028 0.000 2.113 911 R HA -0.158 4.182 4.340 0.001 0.000 0.231 911 R C 2.210 178.500 176.300 -0.016 0.000 1.129 911 R CA 2.041 58.128 56.100 -0.022 0.000 0.915 911 R CB -0.673 29.612 30.300 -0.024 0.000 0.837 911 R HN 0.569 nan 8.270 nan 0.000 0.430 912 L N 0.776 121.990 121.223 -0.016 0.000 1.990 912 L HA -0.256 4.085 4.340 0.001 0.000 0.213 912 L C 2.590 179.454 176.870 -0.010 0.000 1.072 912 L CA 1.765 56.598 54.840 -0.012 0.000 0.755 912 L CB -0.604 41.448 42.059 -0.012 0.000 0.889 912 L HN 0.260 nan 8.230 nan 0.000 0.432 913 K N 0.042 120.435 120.400 -0.011 0.000 2.228 913 K HA -0.262 4.059 4.320 0.001 0.000 0.205 913 K C 2.162 178.757 176.600 -0.008 0.000 1.045 913 K CA 1.501 57.783 56.287 -0.009 0.000 0.931 913 K CB -0.129 32.365 32.500 -0.010 0.000 0.727 913 K HN 0.228 nan 8.250 nan 0.000 0.458 914 K N 0.843 121.238 120.400 -0.009 0.000 2.103 914 K HA -0.031 4.290 4.320 0.001 0.000 0.204 914 K C 1.868 178.465 176.600 -0.006 0.000 1.052 914 K CA 0.676 56.959 56.287 -0.007 0.000 0.945 914 K CB 0.153 32.649 32.500 -0.008 0.000 0.722 914 K HN 0.062 nan 8.250 nan 0.000 0.443 915 L N 0.379 121.598 121.223 -0.006 0.000 2.240 915 L HA -0.066 4.274 4.340 0.001 0.000 0.211 915 L C 1.717 178.584 176.870 -0.005 0.000 1.106 915 L CA 0.468 55.304 54.840 -0.005 0.000 0.793 915 L CB -0.002 42.053 42.059 -0.006 0.000 0.927 915 L HN -0.021 nan 8.230 nan 0.000 0.446 916 V N -0.505 119.406 119.914 -0.005 0.000 3.649 916 V HA 0.247 4.367 4.120 0.001 0.000 0.275 916 V C 1.282 177.374 176.094 -0.004 0.000 1.281 916 V CA 0.486 62.783 62.300 -0.005 0.000 1.143 916 V CB -0.775 31.044 31.823 -0.005 0.000 0.892 916 V HN 0.578 nan 8.190 nan 0.000 0.441 917 G N 1.183 109.981 108.800 -0.004 0.000 2.370 917 G HA2 -0.215 3.746 3.960 0.001 0.000 0.295 917 G HA3 -0.215 3.746 3.960 0.001 0.000 0.295 917 G C -0.240 174.658 174.900 -0.003 0.000 1.045 917 G CA 0.417 45.515 45.100 -0.003 0.000 1.199 917 G HN 0.571 nan 8.290 nan 0.000 0.513 918 E N 0.000 120.198 120.200 -0.004 0.000 2.725 918 E HA 0.000 4.350 4.350 0.001 0.000 0.291 918 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 918 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 918 E HN 0.000 nan 8.360 nan 0.000 0.440