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 3bas_1_A DATA FIRST_RESID 840 DATA SEQUENCE ARQEEEMKEQ LKQMDKMKED LAKTERIKKE LEEQNVTLLE QKNDLFGSMK DATA SEQUENCE QLEDKVEELL SKNYHLENEV ARLKKLVGER 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 840 A HA 0.000 nan 4.320 nan 0.000 0.244 840 A C 0.000 177.584 177.584 0.000 0.000 1.274 840 A CA 0.000 52.037 52.037 0.000 0.000 0.836 840 A CB 0.000 19.000 19.000 0.000 0.000 0.831 841 R N 0.949 121.449 120.500 0.000 0.000 2.092 841 R HA 0.014 4.436 4.340 0.138 0.000 0.231 841 R C 2.046 178.346 176.300 0.000 0.000 1.119 841 R CA 2.395 58.495 56.100 0.000 0.000 0.970 841 R CB -0.337 29.963 30.300 0.000 0.000 0.864 841 R HN 0.688 nan 8.270 nan 0.000 0.440 842 Q N -0.698 119.102 119.800 0.000 0.000 2.245 842 Q HA -0.109 4.314 4.340 0.138 0.000 0.201 842 Q C 1.691 177.691 176.000 0.000 0.000 0.955 842 Q CA 1.114 56.917 55.803 0.000 0.000 0.870 842 Q CB 0.098 28.836 28.738 0.000 0.000 0.945 842 Q HN 0.465 nan 8.270 nan 0.000 0.461 843 E N 0.674 120.875 120.200 0.000 0.000 2.204 843 E HA -0.183 4.250 4.350 0.138 0.000 0.194 843 E C 1.609 178.210 176.600 0.000 0.000 0.989 843 E CA 0.602 57.002 56.400 0.000 0.000 0.824 843 E CB 0.342 30.042 29.700 0.000 0.000 0.756 843 E HN 0.205 nan 8.360 nan 0.000 0.477 844 E N -0.041 120.159 120.200 0.000 0.000 2.107 844 E HA -0.162 4.271 4.350 0.138 0.000 0.191 844 E C 2.138 178.738 176.600 0.000 0.000 0.982 844 E CA 1.294 57.694 56.400 0.000 0.000 0.809 844 E CB -0.106 29.594 29.700 0.000 0.000 0.756 844 E HN 0.496 nan 8.360 nan 0.000 0.459 845 E N 0.817 121.017 120.200 0.000 0.000 2.153 845 E HA -0.161 4.272 4.350 0.138 0.000 0.194 845 E C 1.771 178.371 176.600 0.000 0.000 0.988 845 E CA 1.587 57.987 56.400 0.000 0.000 0.811 845 E CB -0.608 29.093 29.700 0.000 0.000 0.746 845 E HN 0.152 nan 8.360 nan 0.000 0.466 846 M N 0.477 120.077 119.600 0.000 0.000 2.099 846 M HA -0.013 4.550 4.480 0.138 0.000 0.262 846 M C 2.115 178.415 176.300 0.000 0.000 1.067 846 M CA 1.973 57.273 55.300 0.000 0.000 1.124 846 M CB 0.056 32.656 32.600 0.000 0.000 1.353 846 M HN 0.218 nan 8.290 nan 0.000 0.410 847 K N -0.444 119.956 120.400 0.000 0.000 2.063 847 K HA -0.222 4.181 4.320 0.138 0.000 0.208 847 K C 2.066 178.666 176.600 0.000 0.000 1.048 847 K CA 1.738 58.025 56.287 0.000 0.000 0.928 847 K CB -0.345 32.155 32.500 0.000 0.000 0.713 847 K HN 0.337 nan 8.250 nan 0.000 0.442 848 E N 1.236 121.436 120.200 0.000 0.000 2.077 848 E HA -0.198 4.235 4.350 0.138 0.000 0.193 848 E C 2.089 178.689 176.600 0.000 0.000 0.989 848 E CA 1.385 57.786 56.400 0.000 0.000 0.800 848 E CB -0.043 29.657 29.700 0.000 0.000 0.746 848 E HN 0.126 nan 8.360 nan 0.000 0.452 849 Q N -0.244 119.557 119.800 0.000 0.000 2.181 849 Q HA -0.122 4.301 4.340 0.138 0.000 0.205 849 Q C 2.203 178.203 176.000 0.000 0.000 0.980 849 Q CA 1.024 56.827 55.803 0.000 0.000 0.862 849 Q CB -0.122 28.617 28.738 0.000 0.000 0.905 849 Q HN 0.401 nan 8.270 nan 0.000 0.429 850 L N 0.105 121.328 121.223 0.000 0.000 2.109 850 L HA -0.162 4.261 4.340 0.138 0.000 0.207 850 L C 2.215 179.085 176.870 0.000 0.000 1.086 850 L CA 1.111 55.951 54.840 0.000 0.000 0.760 850 L CB -0.335 41.724 42.059 0.000 0.000 0.910 850 L HN 0.196 nan 8.230 nan 0.000 0.437 851 K N -0.009 120.391 120.400 0.000 0.000 2.057 851 K HA -0.185 4.218 4.320 0.138 0.000 0.206 851 K C 2.070 178.670 176.600 0.000 0.000 1.050 851 K CA 1.198 57.485 56.287 0.000 0.000 0.935 851 K CB -0.142 32.358 32.500 0.000 0.000 0.715 851 K HN 0.395 nan 8.250 nan 0.000 0.439 852 Q N 0.344 120.144 119.800 0.000 0.000 2.124 852 Q HA -0.137 4.286 4.340 0.138 0.000 0.202 852 Q C 2.165 178.165 176.000 0.000 0.000 0.977 852 Q CA 1.355 57.158 55.803 0.000 0.000 0.850 852 Q CB -0.183 28.555 28.738 0.000 0.000 0.901 852 Q HN 0.232 nan 8.270 nan 0.000 0.429 853 M N 1.070 120.670 119.600 0.000 0.000 2.086 853 M HA -0.181 4.382 4.480 0.138 0.000 0.261 853 M C 1.129 177.430 176.300 0.000 0.000 1.067 853 M CA 1.606 56.906 55.300 0.000 0.000 1.116 853 M CB -0.045 32.555 32.600 0.000 0.000 1.348 853 M HN 0.025 nan 8.290 nan 0.000 0.407 854 D N -0.117 120.284 120.400 0.000 0.000 2.104 854 D HA -0.205 4.518 4.640 0.138 0.000 0.194 854 D C 1.897 178.197 176.300 0.000 0.000 0.994 854 D CA 1.357 55.357 54.000 0.000 0.000 0.830 854 D CB -0.344 40.456 40.800 0.000 0.000 0.959 854 D HN 0.204 nan 8.370 nan 0.000 0.452 855 K N 0.492 120.892 120.400 0.000 0.000 2.063 855 K HA -0.141 4.262 4.320 0.138 0.000 0.208 855 K C 1.949 178.549 176.600 0.000 0.000 1.048 855 K CA 1.044 57.331 56.287 0.000 0.000 0.928 855 K CB -0.506 31.994 32.500 0.000 0.000 0.713 855 K HN 0.064 nan 8.250 nan 0.000 0.442 856 M N 0.921 120.521 119.600 0.000 0.000 2.086 856 M HA -0.118 4.444 4.480 0.138 0.000 0.261 856 M C 1.462 177.763 176.300 0.001 0.000 1.067 856 M CA 1.876 57.177 55.300 0.001 0.000 1.116 856 M CB -0.155 32.445 32.600 0.001 0.000 1.348 856 M HN 0.104 nan 8.290 nan 0.000 0.407 857 K N -0.358 120.043 120.400 0.001 0.000 2.148 857 K HA -0.130 4.272 4.320 0.138 0.000 0.204 857 K C 1.947 178.547 176.600 0.001 0.000 1.050 857 K CA 1.630 57.917 56.287 0.001 0.000 0.942 857 K CB -0.242 32.259 32.500 0.001 0.000 0.724 857 K HN 0.538 nan 8.250 nan 0.000 0.446 858 E N 0.937 121.138 120.200 0.001 0.000 2.072 858 E HA -0.152 4.281 4.350 0.138 0.000 0.190 858 E C 1.509 178.109 176.600 0.001 0.000 0.982 858 E CA 1.061 57.462 56.400 0.001 0.000 0.803 858 E CB 0.068 29.768 29.700 0.000 0.000 0.755 858 E HN 0.223 nan 8.360 nan 0.000 0.453 859 D N 0.462 120.862 120.400 0.001 0.000 2.178 859 D HA -0.121 4.602 4.640 0.138 0.000 0.202 859 D C 1.859 178.160 176.300 0.001 0.000 0.974 859 D CA 0.516 54.517 54.000 0.001 0.000 0.841 859 D CB -0.036 40.764 40.800 0.001 0.000 0.953 859 D HN 0.058 nan 8.370 nan 0.000 0.478 860 L N 0.825 122.049 121.223 0.001 0.000 2.072 860 L HA 0.048 4.470 4.340 0.138 0.000 0.205 860 L C 2.108 178.979 176.870 0.001 0.000 1.079 860 L CA 1.464 56.305 54.840 0.001 0.000 0.752 860 L CB -0.842 41.218 42.059 0.001 0.000 0.906 860 L HN -0.047 nan 8.230 nan 0.000 0.436 861 A N -0.484 122.337 122.820 0.001 0.000 1.902 861 A HA -0.284 4.119 4.320 0.138 0.000 0.217 861 A C 2.449 180.033 177.584 0.001 0.000 1.181 861 A CA 2.091 54.129 52.037 0.001 0.000 0.623 861 A CB -0.614 18.387 19.000 0.001 0.000 0.818 861 A HN 0.490 nan 8.150 nan 0.000 0.443 862 K N -0.951 119.449 120.400 0.001 0.000 2.026 862 K HA -0.123 4.280 4.320 0.138 0.000 0.208 862 K C 2.016 178.617 176.600 0.001 0.000 1.048 862 K CA 1.892 58.179 56.287 0.001 0.000 0.929 862 K CB -0.369 32.132 32.500 0.001 0.000 0.713 862 K HN 0.430 nan 8.250 nan 0.000 0.439 863 T N 1.434 115.989 114.554 0.001 0.000 2.788 863 T HA -0.105 4.328 4.350 0.138 0.000 0.268 863 T C 1.505 176.206 174.700 0.001 0.000 1.044 863 T CA 1.205 63.306 62.100 0.001 0.000 1.139 863 T CB -0.133 68.736 68.868 0.001 0.000 0.867 863 T HN 0.287 nan 8.240 nan 0.000 0.454 864 E N 0.921 121.121 120.200 0.001 0.000 2.106 864 E HA -0.032 4.401 4.350 0.138 0.000 0.192 864 E C 2.446 179.047 176.600 0.001 0.000 0.984 864 E CA 0.699 57.100 56.400 0.001 0.000 0.806 864 E CB -0.145 29.555 29.700 0.001 0.000 0.750 864 E HN 0.405 nan 8.360 nan 0.000 0.458 865 R N 0.220 120.720 120.500 0.001 0.000 2.075 865 R HA -0.020 4.403 4.340 0.138 0.000 0.232 865 R C 2.472 178.773 176.300 0.001 0.000 1.126 865 R CA 0.850 56.951 56.100 0.001 0.000 0.963 865 R CB -0.102 30.199 30.300 0.001 0.000 0.858 865 R HN 0.145 nan 8.270 nan 0.000 0.435 866 I N 0.534 121.105 120.570 0.001 0.000 2.353 866 I HA -0.254 3.999 4.170 0.138 0.000 0.248 866 I C 2.517 178.635 176.117 0.002 0.000 1.119 866 I CA 1.028 62.329 61.300 0.001 0.000 1.417 866 I CB -0.240 37.761 38.000 0.001 0.000 1.078 866 I HN 0.157 nan 8.210 nan 0.000 0.421 867 K N 2.304 122.705 120.400 0.002 0.000 2.032 867 K HA -0.246 4.157 4.320 0.138 0.000 0.209 867 K C 2.206 178.808 176.600 0.002 0.000 1.048 867 K CA 2.019 58.308 56.287 0.002 0.000 0.927 867 K CB -0.111 32.390 32.500 0.002 0.000 0.712 867 K HN 0.327 nan 8.250 nan 0.000 0.441 868 K N 0.328 120.729 120.400 0.002 0.000 2.147 868 K HA -0.190 4.213 4.320 0.138 0.000 0.205 868 K C 1.965 178.567 176.600 0.003 0.000 1.049 868 K CA 1.703 57.992 56.287 0.002 0.000 0.936 868 K CB -0.136 32.365 32.500 0.002 0.000 0.722 868 K HN 0.284 nan 8.250 nan 0.000 0.446 869 E N 1.303 121.504 120.200 0.002 0.000 2.047 869 E HA -0.121 4.312 4.350 0.138 0.000 0.191 869 E C 2.096 178.697 176.600 0.003 0.000 0.987 869 E CA 0.876 57.277 56.400 0.002 0.000 0.799 869 E CB -0.034 29.667 29.700 0.002 0.000 0.752 869 E HN 0.367 nan 8.360 nan 0.000 0.449 870 L N 0.735 121.959 121.223 0.003 0.000 2.191 870 L HA -0.167 4.256 4.340 0.138 0.000 0.212 870 L C 2.265 179.137 176.870 0.004 0.000 1.103 870 L CA 1.076 55.918 54.840 0.003 0.000 0.769 870 L CB -0.252 41.809 42.059 0.003 0.000 0.908 870 L HN 0.192 nan 8.230 nan 0.000 0.438 871 E N -0.105 120.098 120.200 0.004 0.000 2.107 871 E HA -0.190 4.243 4.350 0.138 0.000 0.191 871 E C 1.988 178.591 176.600 0.005 0.000 0.982 871 E CA 0.936 57.339 56.400 0.005 0.000 0.809 871 E CB 0.065 29.768 29.700 0.004 0.000 0.756 871 E HN 0.551 nan 8.360 nan 0.000 0.459 872 E N 0.860 121.063 120.200 0.005 0.000 2.107 872 E HA -0.158 4.275 4.350 0.138 0.000 0.191 872 E C 2.098 178.701 176.600 0.005 0.000 0.982 872 E CA 0.669 57.072 56.400 0.005 0.000 0.809 872 E CB 0.026 29.729 29.700 0.004 0.000 0.756 872 E HN 0.256 nan 8.360 nan 0.000 0.459 873 Q N 0.544 120.346 119.800 0.004 0.000 2.167 873 Q HA -0.122 4.301 4.340 0.138 0.000 0.202 873 Q C 2.092 178.095 176.000 0.006 0.000 0.970 873 Q CA 0.789 56.594 55.803 0.004 0.000 0.855 873 Q CB -0.121 28.619 28.738 0.003 0.000 0.911 873 Q HN 0.253 nan 8.270 nan 0.000 0.438 874 N N 0.409 119.113 118.700 0.007 0.000 2.216 874 N HA -0.120 4.702 4.740 0.138 0.000 0.183 874 N C 1.689 177.206 175.510 0.012 0.000 1.017 874 N CA 1.006 54.061 53.050 0.009 0.000 0.861 874 N CB 0.233 38.725 38.487 0.009 0.000 0.986 874 N HN 0.066 nan 8.380 nan 0.000 0.428 875 V N 1.186 121.106 119.914 0.011 0.000 2.453 875 V HA -0.161 4.042 4.120 0.138 0.000 0.247 875 V C 2.677 178.779 176.094 0.014 0.000 1.048 875 V CA 2.094 64.401 62.300 0.012 0.000 1.049 875 V CB -0.891 30.938 31.823 0.010 0.000 0.672 875 V HN 0.589 nan 8.190 nan 0.000 0.457 876 T N -1.487 113.073 114.554 0.011 0.000 2.821 876 T HA -0.114 4.319 4.350 0.138 0.000 0.267 876 T C 1.874 176.580 174.700 0.011 0.000 1.046 876 T CA 1.335 63.441 62.100 0.010 0.000 1.139 876 T CB -0.410 68.462 68.868 0.006 0.000 0.871 876 T HN 0.362 nan 8.240 nan 0.000 0.454 877 L N 0.057 121.286 121.223 0.010 0.000 2.056 877 L HA 0.123 4.546 4.340 0.138 0.000 0.207 877 L C 2.804 179.686 176.870 0.020 0.000 1.078 877 L CA 0.885 55.731 54.840 0.010 0.000 0.749 877 L CB -0.559 41.505 42.059 0.008 0.000 0.901 877 L HN 0.226 nan 8.230 nan 0.000 0.433 878 L N -0.358 120.881 121.223 0.027 0.000 2.042 878 L HA -0.240 4.182 4.340 0.138 0.000 0.210 878 L C 2.569 179.469 176.870 0.051 0.000 1.076 878 L CA 1.435 56.301 54.840 0.042 0.000 0.749 878 L CB -0.332 41.748 42.059 0.035 0.000 0.893 878 L HN 0.300 nan 8.230 nan 0.000 0.432 879 E N -0.704 119.518 120.200 0.037 0.000 2.072 879 E HA -0.236 4.197 4.350 0.138 0.000 0.191 879 E C 2.204 178.828 176.600 0.039 0.000 0.985 879 E CA 0.937 57.359 56.400 0.038 0.000 0.801 879 E CB -0.053 29.663 29.700 0.025 0.000 0.750 879 E HN 0.568 nan 8.360 nan 0.000 0.452 880 Q N 0.742 120.556 119.800 0.024 0.000 2.170 880 Q HA -0.162 4.261 4.340 0.138 0.000 0.203 880 Q C 2.090 178.093 176.000 0.004 0.000 0.976 880 Q CA 1.038 56.847 55.803 0.010 0.000 0.858 880 Q CB -0.083 28.653 28.738 -0.003 0.000 0.907 880 Q HN 0.085 nan 8.270 nan 0.000 0.433 881 K N 0.557 120.968 120.400 0.018 0.000 2.097 881 K HA -0.131 4.272 4.320 0.138 0.000 0.205 881 K C 1.550 178.226 176.600 0.126 0.000 1.050 881 K CA 1.047 57.336 56.287 0.002 0.000 0.938 881 K CB 0.181 32.712 32.500 0.050 0.000 0.718 881 K HN 0.075 nan 8.250 nan 0.000 0.442 882 N N 1.446 120.253 118.700 0.179 0.000 2.142 882 N HA -0.140 4.683 4.740 0.138 0.000 0.186 882 N C 1.305 176.920 175.510 0.176 0.000 1.023 882 N CA 1.060 54.252 53.050 0.237 0.000 0.852 882 N CB -0.275 38.288 38.487 0.127 0.000 0.998 882 N HN 0.227 nan 8.380 nan 0.000 0.424 883 D N 0.586 121.040 120.400 0.090 0.000 2.092 883 D HA -0.097 4.626 4.640 0.138 0.000 0.193 883 D C 2.026 178.356 176.300 0.050 0.000 0.994 883 D CA 0.717 54.751 54.000 0.058 0.000 0.828 883 D CB -0.110 40.706 40.800 0.027 0.000 0.963 883 D HN 0.193 nan 8.370 nan 0.000 0.450 884 L N -0.066 121.157 121.223 -0.001 0.000 2.129 884 L HA -0.214 4.209 4.340 0.138 0.000 0.212 884 L C 2.534 179.369 176.870 -0.058 0.000 1.087 884 L CA 0.776 55.574 54.840 -0.071 0.000 0.757 884 L CB -0.403 41.552 42.059 -0.172 0.000 0.896 884 L HN 0.009 nan 8.230 nan 0.000 0.434 885 F N 0.139 120.089 119.950 0.000 0.000 2.113 885 F HA -0.079 4.447 4.527 -0.000 0.000 0.297 885 F C 2.518 178.318 175.800 0.000 0.000 1.103 885 F CA 1.411 59.411 58.000 0.000 0.000 1.248 885 F CB -1.149 37.851 39.000 0.000 0.000 0.999 885 F HN -0.007 nan 8.300 nan 0.000 0.475 886 G N -1.345 107.581 108.800 0.210 0.000 2.422 886 G HA2 -0.209 3.834 3.960 0.138 0.000 0.218 886 G HA3 -0.209 3.834 3.960 0.138 0.000 0.218 886 G C 1.825 176.770 174.900 0.075 0.000 1.146 886 G CA 1.150 46.318 45.100 0.113 0.000 0.769 886 G HN 0.355 nan 8.290 nan 0.000 0.547 887 S N -0.076 115.659 115.700 0.059 0.000 2.436 887 S HA -0.012 4.541 4.470 0.138 0.000 0.228 887 S C 2.162 176.781 174.600 0.032 0.000 1.014 887 S CA 1.127 59.347 58.200 0.033 0.000 0.950 887 S CB -0.121 63.088 63.200 0.015 0.000 0.784 887 S HN 0.306 nan 8.310 nan 0.000 0.504 888 M N 2.247 121.872 119.600 0.043 0.000 2.086 888 M HA -0.062 4.500 4.480 0.138 0.000 0.261 888 M C 1.703 178.035 176.300 0.053 0.000 1.067 888 M CA 1.660 56.984 55.300 0.040 0.000 1.116 888 M CB -0.371 32.262 32.600 0.055 0.000 1.348 888 M HN 0.042 nan 8.290 nan 0.000 0.407 889 K N -0.706 119.738 120.400 0.073 0.000 2.009 889 K HA -0.210 4.193 4.320 0.138 0.000 0.210 889 K C 2.114 178.736 176.600 0.037 0.000 1.049 889 K CA 1.863 58.184 56.287 0.057 0.000 0.929 889 K CB -0.390 32.145 32.500 0.057 0.000 0.714 889 K HN 0.514 nan 8.250 nan 0.000 0.440 890 Q N 0.721 120.541 119.800 0.033 0.000 2.077 890 Q HA -0.198 4.225 4.340 0.138 0.000 0.206 890 Q C 2.280 178.292 176.000 0.020 0.000 0.989 890 Q CA 1.535 57.352 55.803 0.024 0.000 0.853 890 Q CB -0.257 28.493 28.738 0.021 0.000 0.907 890 Q HN 0.334 nan 8.270 nan 0.000 0.418 891 L N 0.426 121.661 121.223 0.020 0.000 2.017 891 L HA -0.214 4.209 4.340 0.138 0.000 0.208 891 L C 2.230 179.110 176.870 0.016 0.000 1.073 891 L CA 1.302 56.152 54.840 0.015 0.000 0.745 891 L CB -0.405 41.661 42.059 0.012 0.000 0.894 891 L HN 0.264 nan 8.230 nan 0.000 0.432 892 E N -0.108 120.105 120.200 0.020 0.000 2.118 892 E HA -0.236 4.197 4.350 0.138 0.000 0.195 892 E C 1.716 178.327 176.600 0.018 0.000 0.992 892 E CA 1.312 57.724 56.400 0.020 0.000 0.804 892 E CB -0.092 29.623 29.700 0.026 0.000 0.741 892 E HN 0.456 nan 8.360 nan 0.000 0.458 893 D N 0.521 120.932 120.400 0.019 0.000 2.117 893 D HA -0.128 4.595 4.640 0.138 0.000 0.198 893 D C 1.853 178.162 176.300 0.015 0.000 0.982 893 D CA 0.978 54.987 54.000 0.016 0.000 0.828 893 D CB -0.055 40.754 40.800 0.015 0.000 0.967 893 D HN -0.070 nan 8.370 nan 0.000 0.464 894 K N 0.663 121.071 120.400 0.015 0.000 2.097 894 K HA -0.068 4.335 4.320 0.138 0.000 0.206 894 K C 1.906 178.515 176.600 0.015 0.000 1.049 894 K CA 0.600 56.895 56.287 0.014 0.000 0.933 894 K CB -0.423 32.085 32.500 0.013 0.000 0.717 894 K HN -0.053 nan 8.250 nan 0.000 0.442 895 V N 0.749 120.672 119.914 0.015 0.000 2.307 895 V HA -0.192 4.011 4.120 0.138 0.000 0.245 895 V C 2.294 178.398 176.094 0.018 0.000 1.045 895 V CA 2.107 64.416 62.300 0.015 0.000 1.024 895 V CB -0.515 31.315 31.823 0.012 0.000 0.651 895 V HN 0.427 nan 8.190 nan 0.000 0.449 896 E N 0.648 120.858 120.200 0.017 0.000 2.077 896 E HA -0.252 4.181 4.350 0.138 0.000 0.193 896 E C 2.219 178.833 176.600 0.024 0.000 0.989 896 E CA 1.930 58.341 56.400 0.019 0.000 0.800 896 E CB -0.332 29.378 29.700 0.016 0.000 0.746 896 E HN 0.675 nan 8.360 nan 0.000 0.452 897 E N -0.070 120.142 120.200 0.021 0.000 2.051 897 E HA -0.179 4.254 4.350 0.138 0.000 0.192 897 E C 2.209 178.826 176.600 0.029 0.000 0.991 897 E CA 1.272 57.685 56.400 0.021 0.000 0.799 897 E CB -0.220 29.488 29.700 0.015 0.000 0.748 897 E HN 0.361 nan 8.360 nan 0.000 0.449 898 L N 0.722 121.962 121.223 0.028 0.000 2.083 898 L HA -0.173 4.250 4.340 0.138 0.000 0.209 898 L C 2.691 179.590 176.870 0.048 0.000 1.083 898 L CA 0.670 55.531 54.840 0.035 0.000 0.752 898 L CB -0.294 41.782 42.059 0.027 0.000 0.899 898 L HN 0.266 nan 8.230 nan 0.000 0.433 899 L N -1.062 120.187 121.223 0.044 0.000 2.131 899 L HA -0.185 4.238 4.340 0.138 0.000 0.210 899 L C 2.596 179.521 176.870 0.091 0.000 1.092 899 L CA 1.005 55.877 54.840 0.052 0.000 0.759 899 L CB -0.242 41.834 42.059 0.030 0.000 0.903 899 L HN 0.215 nan 8.230 nan 0.000 0.435 900 S N -0.705 115.047 115.700 0.086 0.000 2.414 900 S HA -0.093 4.460 4.470 0.138 0.000 0.227 900 S C 1.875 176.555 174.600 0.133 0.000 1.022 900 S CA 0.801 59.072 58.200 0.118 0.000 0.958 900 S CB 0.072 63.315 63.200 0.073 0.000 0.797 900 S HN 0.342 nan 8.310 nan 0.000 0.493 901 K N 1.528 121.986 120.400 0.097 0.000 2.103 901 K HA 0.063 4.466 4.320 0.138 0.000 0.204 901 K C 1.928 178.614 176.600 0.143 0.000 1.052 901 K CA 0.709 57.060 56.287 0.106 0.000 0.945 901 K CB -0.192 32.347 32.500 0.066 0.000 0.722 901 K HN 0.313 nan 8.250 nan 0.000 0.443 902 N N 0.118 118.892 118.700 0.124 0.000 2.069 902 N HA -0.219 4.604 4.740 0.138 0.000 0.191 902 N C 1.833 177.450 175.510 0.179 0.000 1.031 902 N CA 1.316 54.440 53.050 0.123 0.000 0.852 902 N CB -0.127 38.420 38.487 0.100 0.000 1.018 902 N HN 0.142 nan 8.380 nan 0.000 0.423 903 Y N 1.325 121.655 120.300 0.051 0.000 2.224 903 Y HA -0.201 4.432 4.550 0.139 0.000 0.289 903 Y C 2.423 178.356 175.900 0.055 0.000 1.146 903 Y CA 1.599 59.725 58.100 0.043 0.000 1.182 903 Y CB -0.871 37.614 38.460 0.043 0.000 0.983 903 Y HN 0.220 nan 8.280 nan 0.000 0.524 904 H N -0.357 118.676 119.070 -0.062 0.000 2.326 904 H HA -0.120 4.519 4.556 0.138 0.000 0.301 904 H C 2.151 177.421 175.328 -0.098 0.000 1.081 904 H CA 2.396 58.359 56.048 -0.141 0.000 1.334 904 H CB -0.494 29.231 29.762 -0.062 0.000 1.385 904 H HN 0.341 nan 8.280 nan 0.000 0.504 905 L N 0.228 121.413 121.223 -0.064 0.000 2.042 905 L HA -0.168 4.255 4.340 0.138 0.000 0.210 905 L C 2.412 179.214 176.870 -0.113 0.000 1.076 905 L CA 1.773 56.554 54.840 -0.099 0.000 0.749 905 L CB -0.441 41.627 42.059 0.015 0.000 0.893 905 L HN 0.472 nan 8.230 nan 0.000 0.432 906 E N -0.103 120.066 120.200 -0.052 0.000 2.110 906 E HA -0.193 4.240 4.350 0.138 0.000 0.193 906 E C 1.842 178.383 176.600 -0.098 0.000 0.988 906 E CA 0.979 57.364 56.400 -0.025 0.000 0.804 906 E CB -0.111 29.641 29.700 0.086 0.000 0.745 906 E HN 0.480 nan 8.360 nan 0.000 0.458 907 N N 0.757 119.326 118.700 -0.219 0.000 2.270 907 N HA -0.135 4.688 4.740 0.138 0.000 0.181 907 N C 1.700 177.074 175.510 -0.227 0.000 1.016 907 N CA 0.808 53.708 53.050 -0.250 0.000 0.870 907 N CB -0.011 38.251 38.487 -0.376 0.000 0.979 907 N HN 0.115 nan 8.380 nan 0.000 0.431 908 E N 0.561 120.585 120.200 -0.293 0.000 2.107 908 E HA 0.004 4.437 4.350 0.138 0.000 0.191 908 E C 1.802 178.324 176.600 -0.131 0.000 0.982 908 E CA 0.376 56.633 56.400 -0.239 0.000 0.809 908 E CB 0.005 29.524 29.700 -0.302 0.000 0.756 908 E HN -0.006 nan 8.360 nan 0.000 0.459 909 V N 0.539 120.389 119.914 -0.106 0.000 2.427 909 V HA -0.192 4.011 4.120 0.138 0.000 0.248 909 V C 2.245 178.309 176.094 -0.050 0.000 1.051 909 V CA 1.607 63.870 62.300 -0.061 0.000 1.048 909 V CB -0.709 31.090 31.823 -0.041 0.000 0.666 909 V HN 0.399 nan 8.190 nan 0.000 0.456 910 A N 0.005 122.790 122.820 -0.058 0.000 1.873 910 A HA -0.218 4.185 4.320 0.138 0.000 0.215 910 A C 2.431 179.989 177.584 -0.043 0.000 1.186 910 A CA 1.823 53.835 52.037 -0.042 0.000 0.616 910 A CB -0.554 18.422 19.000 -0.040 0.000 0.823 910 A HN 0.426 nan 8.150 nan 0.000 0.442 911 R N -0.289 120.175 120.500 -0.061 0.000 2.083 911 R HA -0.112 4.311 4.340 0.138 0.000 0.237 911 R C 2.034 178.311 176.300 -0.039 0.000 1.137 911 R CA 1.783 57.852 56.100 -0.052 0.000 0.951 911 R CB -0.473 29.786 30.300 -0.067 0.000 0.851 911 R HN 0.540 nan 8.270 nan 0.000 0.434 912 L N 0.636 121.834 121.223 -0.042 0.000 2.083 912 L HA -0.174 4.249 4.340 0.138 0.000 0.209 912 L C 2.603 179.460 176.870 -0.022 0.000 1.083 912 L CA 1.482 56.304 54.840 -0.030 0.000 0.752 912 L CB -0.315 41.725 42.059 -0.031 0.000 0.899 912 L HN 0.182 nan 8.230 nan 0.000 0.433 913 K N 0.077 120.464 120.400 -0.022 0.000 2.057 913 K HA -0.166 4.237 4.320 0.138 0.000 0.207 913 K C 2.111 178.703 176.600 -0.013 0.000 1.049 913 K CA 1.149 57.427 56.287 -0.016 0.000 0.931 913 K CB -0.067 32.424 32.500 -0.014 0.000 0.714 913 K HN 0.233 nan 8.250 nan 0.000 0.440 914 K N 0.801 121.192 120.400 -0.015 0.000 2.152 914 K HA -0.138 4.265 4.320 0.138 0.000 0.206 914 K C 2.086 178.680 176.600 -0.011 0.000 1.048 914 K CA 1.073 57.352 56.287 -0.012 0.000 0.933 914 K CB -0.119 32.373 32.500 -0.014 0.000 0.721 914 K HN 0.166 nan 8.250 nan 0.000 0.447 915 L N 0.116 121.332 121.223 -0.013 0.000 2.068 915 L HA -0.115 4.308 4.340 0.138 0.000 0.204 915 L C 2.275 179.140 176.870 -0.009 0.000 1.076 915 L CA 0.602 55.436 54.840 -0.011 0.000 0.753 915 L CB -0.294 41.758 42.059 -0.012 0.000 0.910 915 L HN -0.093 nan 8.230 nan 0.000 0.439 916 V N -0.179 119.730 119.914 -0.009 0.000 2.809 916 V HA -0.023 4.179 4.120 0.138 0.000 0.256 916 V C 1.769 177.859 176.094 -0.006 0.000 1.080 916 V CA 1.539 63.834 62.300 -0.008 0.000 1.102 916 V CB -0.423 31.395 31.823 -0.008 0.000 0.705 916 V HN 0.757 nan 8.190 nan 0.000 0.475 917 G N -0.338 108.458 108.800 -0.006 0.000 2.194 917 G HA2 -0.219 3.824 3.960 0.138 0.000 0.236 917 G HA3 -0.219 3.824 3.960 0.138 0.000 0.236 917 G C 0.070 174.967 174.900 -0.005 0.000 0.987 917 G CA 0.112 45.209 45.100 -0.005 0.000 0.635 917 G HN 0.497 nan 8.290 nan 0.000 0.520 918 E N 0.129 120.325 120.200 -0.005 0.000 2.408 918 E HA 0.541 4.974 4.350 0.138 0.000 0.259 918 E C 0.720 177.317 176.600 -0.005 0.000 1.110 918 E CA -0.059 56.338 56.400 -0.005 0.000 0.929 918 E CB 0.599 30.295 29.700 -0.006 0.000 0.971 918 E HN 0.275 nan 8.360 nan 0.000 0.438 919 R N 0.000 120.498 120.500 -0.003 0.000 2.786 919 R HA 0.000 4.423 4.340 0.138 0.000 0.208 919 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 919 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 919 R HN 0.000 nan 8.270 nan 0.000 0.535