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 3gm3_1_A DATA FIRST_RESID 872 DATA SEQUENCE NLDRTDDLVY LNVMELVRAV LELKNELAQL PPEGYVVVVK NVGLTLRKLI DATA SEQUENCE GSVDDLLPSL PSSSRTEIEG TQKLLNKDLA ELINKMRLAQ QNAVTSLSEE DATA SEQUENCE CKRQMLTASH TLAVDAKNLL DAVDQAKVLA NLA 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 872 N HA 0.000 nan 4.740 nan 0.000 0.220 872 N C 0.000 175.482 175.510 -0.047 0.000 1.280 872 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 872 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 873 L N 2.513 123.695 121.223 -0.069 0.000 2.289 873 L HA 0.402 4.755 4.340 0.022 0.000 0.285 873 L C -0.554 176.245 176.870 -0.119 0.000 1.049 873 L CA -0.232 54.550 54.840 -0.095 0.000 0.804 873 L CB 0.696 42.681 42.059 -0.125 0.000 1.195 873 L HN 0.463 nan 8.230 nan 0.000 0.428 874 D N 2.978 123.317 120.400 -0.102 0.000 2.380 874 D HA 0.167 4.819 4.640 0.022 0.000 0.230 874 D C 0.735 176.956 176.300 -0.131 0.000 1.154 874 D CA -0.223 53.718 54.000 -0.098 0.000 0.859 874 D CB 0.803 41.567 40.800 -0.060 0.000 1.045 874 D HN 0.188 nan 8.370 nan 0.000 0.495 875 R N 2.604 122.995 120.500 -0.182 0.000 2.317 875 R HA 0.063 4.416 4.340 0.022 0.000 0.208 875 R C 1.488 177.743 176.300 -0.074 0.000 0.914 875 R CA 0.013 55.975 56.100 -0.230 0.000 1.060 875 R CB -0.658 29.352 30.300 -0.483 0.000 1.015 875 R HN 0.452 nan 8.270 nan 0.000 0.498 876 T N 1.224 115.748 114.554 -0.050 0.000 2.594 876 T HA -0.186 4.177 4.350 0.022 0.000 0.266 876 T C 0.801 175.504 174.700 0.005 0.000 1.070 876 T CA 1.789 63.880 62.100 -0.015 0.000 1.166 876 T CB -0.033 68.825 68.868 -0.018 0.000 0.862 876 T HN 0.231 nan 8.240 nan 0.000 0.436 877 D N 1.058 121.461 120.400 0.004 0.000 2.891 877 D HA 0.133 4.785 4.640 0.022 0.000 0.312 877 D C -0.834 175.482 176.300 0.028 0.000 1.354 877 D CA -0.091 53.919 54.000 0.017 0.000 0.838 877 D CB 0.210 41.016 40.800 0.010 0.000 1.117 877 D HN 0.187 nan 8.370 nan 0.000 0.473 878 D N 1.424 121.852 120.400 0.046 0.000 2.485 878 D HA 0.158 4.811 4.640 0.022 0.000 0.221 878 D C 1.455 177.830 176.300 0.125 0.000 1.112 878 D CA -0.373 53.670 54.000 0.073 0.000 0.911 878 D CB 0.782 41.609 40.800 0.045 0.000 1.019 878 D HN 0.155 nan 8.370 nan 0.000 0.516 879 L N 2.216 123.486 121.223 0.079 0.000 2.131 879 L HA -0.077 4.276 4.340 0.022 0.000 0.206 879 L C 2.430 179.335 176.870 0.058 0.000 1.087 879 L CA 0.388 55.265 54.840 0.063 0.000 0.767 879 L CB -0.081 41.999 42.059 0.035 0.000 0.917 879 L HN 0.243 nan 8.230 nan 0.000 0.441 880 V N -0.496 119.457 119.914 0.064 0.000 2.332 880 V HA -0.358 3.775 4.120 0.022 0.000 0.248 880 V C 2.289 178.424 176.094 0.068 0.000 1.055 880 V CA 2.138 64.470 62.300 0.053 0.000 1.038 880 V CB -0.662 31.192 31.823 0.052 0.000 0.651 880 V HN 0.438 nan 8.190 nan 0.000 0.450 881 Y N 0.186 120.483 120.300 -0.005 0.000 2.114 881 Y HA -0.259 4.304 4.550 0.023 0.000 0.284 881 Y C 2.218 178.115 175.900 -0.005 0.000 1.143 881 Y CA 1.862 59.959 58.100 -0.005 0.000 1.135 881 Y CB -0.388 38.070 38.460 -0.004 0.000 0.980 881 Y HN 0.156 nan 8.280 nan 0.000 0.499 882 L N 0.807 122.015 121.223 -0.026 0.000 2.012 882 L HA -0.283 4.070 4.340 0.022 0.000 0.210 882 L C 1.925 178.709 176.870 -0.143 0.000 1.073 882 L CA 2.484 57.261 54.840 -0.106 0.000 0.748 882 L CB -0.739 41.339 42.059 0.031 0.000 0.891 882 L HN 0.340 nan 8.230 nan 0.000 0.431 883 N N -1.867 116.784 118.700 -0.082 0.000 2.216 883 N HA -0.134 4.619 4.740 0.022 0.000 0.183 883 N C 1.764 177.217 175.510 -0.095 0.000 1.017 883 N CA 0.993 54.001 53.050 -0.070 0.000 0.861 883 N CB -0.047 38.420 38.487 -0.033 0.000 0.986 883 N HN 0.065 nan 8.380 nan 0.000 0.428 884 V N 1.301 121.145 119.914 -0.117 0.000 2.287 884 V HA -0.266 3.867 4.120 0.022 0.000 0.248 884 V C 2.265 178.257 176.094 -0.171 0.000 1.053 884 V CA 1.459 63.683 62.300 -0.126 0.000 1.027 884 V CB -0.379 31.378 31.823 -0.110 0.000 0.646 884 V HN 0.369 nan 8.190 nan 0.000 0.447 885 M N -0.580 118.849 119.600 -0.284 0.000 2.086 885 M HA -0.168 4.325 4.480 0.022 0.000 0.261 885 M C 2.191 178.399 176.300 -0.154 0.000 1.067 885 M CA 1.688 56.828 55.300 -0.267 0.000 1.116 885 M CB -1.388 30.959 32.600 -0.422 0.000 1.348 885 M HN 0.504 nan 8.290 nan 0.000 0.407 886 E N 0.563 120.683 120.200 -0.133 0.000 2.058 886 E HA -0.228 4.135 4.350 0.022 0.000 0.194 886 E C 2.206 178.768 176.600 -0.062 0.000 0.997 886 E CA 1.262 57.615 56.400 -0.079 0.000 0.801 886 E CB -0.135 29.528 29.700 -0.062 0.000 0.746 886 E HN 0.466 nan 8.360 nan 0.000 0.450 887 L N 0.393 121.576 121.223 -0.067 0.000 1.994 887 L HA -0.175 4.178 4.340 0.022 0.000 0.208 887 L C 2.428 179.266 176.870 -0.053 0.000 1.071 887 L CA 1.196 56.005 54.840 -0.052 0.000 0.745 887 L CB -0.226 41.802 42.059 -0.051 0.000 0.892 887 L HN 0.044 nan 8.230 nan 0.000 0.431 888 V N 0.254 120.127 119.914 -0.068 0.000 2.392 888 V HA -0.289 3.843 4.120 0.022 0.000 0.249 888 V C 2.730 178.797 176.094 -0.046 0.000 1.059 888 V CA 1.994 64.256 62.300 -0.064 0.000 1.051 888 V CB -0.831 30.946 31.823 -0.077 0.000 0.658 888 V HN 0.460 nan 8.190 nan 0.000 0.455 889 R N 0.049 120.520 120.500 -0.048 0.000 2.073 889 R HA -0.144 4.209 4.340 0.022 0.000 0.234 889 R C 2.486 178.775 176.300 -0.020 0.000 1.134 889 R CA 1.561 57.642 56.100 -0.032 0.000 0.952 889 R CB -0.683 29.596 30.300 -0.035 0.000 0.850 889 R HN 0.538 nan 8.270 nan 0.000 0.433 890 A N 0.760 123.567 122.820 -0.021 0.000 1.908 890 A HA -0.131 4.202 4.320 0.022 0.000 0.218 890 A C 2.393 179.975 177.584 -0.004 0.000 1.181 890 A CA 1.476 53.507 52.037 -0.010 0.000 0.627 890 A CB -0.601 18.392 19.000 -0.011 0.000 0.818 890 A HN 0.129 nan 8.150 nan 0.000 0.445 891 V N 0.055 119.962 119.914 -0.010 0.000 2.332 891 V HA -0.266 3.867 4.120 0.022 0.000 0.248 891 V C 2.539 178.639 176.094 0.009 0.000 1.055 891 V CA 2.044 64.342 62.300 -0.003 0.000 1.038 891 V CB -0.676 31.138 31.823 -0.016 0.000 0.651 891 V HN 0.589 nan 8.190 nan 0.000 0.450 892 L N -0.525 120.701 121.223 0.005 0.000 2.201 892 L HA -0.155 4.198 4.340 0.022 0.000 0.212 892 L C 2.542 179.420 176.870 0.013 0.000 1.105 892 L CA 1.405 56.254 54.840 0.014 0.000 0.775 892 L CB -0.496 41.569 42.059 0.009 0.000 0.913 892 L HN 0.418 nan 8.230 nan 0.000 0.440 893 E N 0.617 120.823 120.200 0.010 0.000 2.028 893 E HA -0.253 4.110 4.350 0.022 0.000 0.191 893 E C 2.323 178.935 176.600 0.019 0.000 0.988 893 E CA 1.097 57.505 56.400 0.013 0.000 0.799 893 E CB -0.030 29.676 29.700 0.011 0.000 0.755 893 E HN 0.409 nan 8.360 nan 0.000 0.447 894 L N 1.209 122.444 121.223 0.021 0.000 2.013 894 L HA -0.285 4.068 4.340 0.022 0.000 0.212 894 L C 2.795 179.673 176.870 0.014 0.000 1.073 894 L CA 2.825 57.679 54.840 0.024 0.000 0.753 894 L CB -0.511 41.560 42.059 0.019 0.000 0.890 894 L HN 0.085 nan 8.230 nan 0.000 0.432 895 K N -0.140 120.268 120.400 0.012 0.000 2.074 895 K HA -0.275 4.058 4.320 0.022 0.000 0.209 895 K C 1.634 178.238 176.600 0.006 0.000 1.048 895 K CA 2.429 58.722 56.287 0.009 0.000 0.926 895 K CB -1.592 30.921 32.500 0.022 0.000 0.713 895 K HN 0.717 nan 8.250 nan 0.000 0.444 896 N N -0.676 118.031 118.700 0.011 0.000 2.416 896 N HA 0.066 4.819 4.740 0.022 0.000 0.177 896 N C 2.151 177.670 175.510 0.016 0.000 1.036 896 N CA 0.994 54.051 53.050 0.011 0.000 0.901 896 N CB 0.328 38.822 38.487 0.012 0.000 0.976 896 N HN 0.684 nan 8.380 nan 0.000 0.444 897 E N 0.875 121.089 120.200 0.023 0.000 2.364 897 E HA 0.164 4.527 4.350 0.022 0.000 0.196 897 E C 1.700 178.330 176.600 0.051 0.000 0.990 897 E CA -0.132 56.290 56.400 0.036 0.000 0.886 897 E CB -0.562 29.165 29.700 0.044 0.000 0.866 897 E HN 0.218 nan 8.360 nan 0.000 0.493 898 L N 0.011 121.254 121.223 0.034 0.000 2.081 898 L HA -0.197 4.156 4.340 0.022 0.000 0.212 898 L C 2.961 179.848 176.870 0.029 0.000 1.080 898 L CA 1.638 56.489 54.840 0.018 0.000 0.754 898 L CB -0.450 41.573 42.059 -0.061 0.000 0.893 898 L HN 0.482 nan 8.230 nan 0.000 0.433 899 A N -0.844 121.987 122.820 0.018 0.000 1.908 899 A HA -0.230 4.103 4.320 0.022 0.000 0.218 899 A C 1.839 179.447 177.584 0.040 0.000 1.181 899 A CA 1.579 53.628 52.037 0.020 0.000 0.627 899 A CB -0.230 18.776 19.000 0.010 0.000 0.818 899 A HN 0.574 nan 8.150 nan 0.000 0.445 900 Q N -1.000 118.828 119.800 0.047 0.000 2.179 900 Q HA 0.383 4.736 4.340 0.022 0.000 0.213 900 Q C -0.567 175.468 176.000 0.058 0.000 0.833 900 Q CA 0.059 55.889 55.803 0.045 0.000 0.990 900 Q CB 0.373 29.129 28.738 0.030 0.000 1.132 900 Q HN 0.575 nan 8.270 nan 0.000 0.493 901 L N 3.514 124.797 121.223 0.099 0.000 2.295 901 L HA 0.386 4.739 4.340 0.022 0.000 0.285 901 L C -1.975 174.962 176.870 0.112 0.000 1.035 901 L CA -1.874 53.030 54.840 0.107 0.000 0.806 901 L CB 1.011 43.167 42.059 0.162 0.000 1.214 901 L HN -0.117 nan 8.230 nan 0.000 0.426 902 P HA 0.125 nan 4.420 nan 0.000 0.270 902 P C -2.277 174.854 177.300 -0.282 0.000 1.223 902 P CA -1.302 61.766 63.100 -0.055 0.000 0.785 902 P CB 0.107 31.768 31.700 -0.066 0.000 0.923 903 P HA -0.251 nan 4.420 nan 0.000 0.218 903 P C 1.696 178.531 177.300 -0.774 0.000 1.152 903 P CA 2.704 65.317 63.100 -0.813 0.000 0.857 903 P CB -0.489 31.040 31.700 -0.284 0.000 0.787 904 E N -0.416 119.555 120.200 -0.382 0.000 2.110 904 E HA -0.112 4.251 4.350 0.022 0.000 0.193 904 E C 2.351 178.812 176.600 -0.232 0.000 0.988 904 E CA 1.571 57.823 56.400 -0.247 0.000 0.804 904 E CB -2.030 27.587 29.700 -0.138 0.000 0.745 904 E HN 0.360 nan 8.360 nan 0.000 0.458 905 G N -0.085 108.578 108.800 -0.228 0.000 2.422 905 G HA2 -0.115 3.858 3.960 0.022 0.000 0.218 905 G HA3 -0.115 3.858 3.960 0.022 0.000 0.218 905 G C 1.733 176.612 174.900 -0.036 0.000 1.140 905 G CA 1.235 46.273 45.100 -0.103 0.000 0.775 905 G HN 0.780 nan 8.290 nan 0.000 0.545 906 Y N -1.038 119.262 120.300 -0.000 0.000 2.448 906 Y HA 0.348 4.897 4.550 -0.000 0.000 0.289 906 Y C 2.377 178.277 175.900 -0.000 0.000 1.114 906 Y CA 0.056 58.157 58.100 0.000 0.000 1.235 906 Y CB -0.506 37.955 38.460 0.001 0.000 1.045 906 Y HN -0.056 nan 8.280 nan 0.000 0.554 907 V N 0.693 120.599 119.914 -0.014 0.000 2.317 907 V HA -0.323 3.810 4.120 0.022 0.000 0.251 907 V C 2.374 178.483 176.094 0.026 0.000 1.065 907 V CA 2.110 64.420 62.300 0.017 0.000 1.049 907 V CB -0.580 31.203 31.823 -0.067 0.000 0.651 907 V HN 0.471 nan 8.190 nan 0.000 0.450 908 V N 0.081 119.998 119.914 0.005 0.000 2.379 908 V HA -0.169 3.964 4.120 0.022 0.000 0.245 908 V C 2.465 178.575 176.094 0.028 0.000 1.044 908 V CA 1.980 64.285 62.300 0.008 0.000 1.036 908 V CB -0.067 31.752 31.823 -0.007 0.000 0.664 908 V HN 0.582 nan 8.190 nan 0.000 0.453 909 V N -1.799 118.145 119.914 0.050 0.000 2.427 909 V HA -0.138 3.995 4.120 0.022 0.000 0.248 909 V C 2.197 178.319 176.094 0.047 0.000 1.051 909 V CA 1.970 64.300 62.300 0.050 0.000 1.048 909 V CB -0.838 31.023 31.823 0.064 0.000 0.666 909 V HN 0.280 nan 8.190 nan 0.000 0.456 910 V N 1.029 120.983 119.914 0.067 0.000 2.407 910 V HA -0.156 3.977 4.120 0.022 0.000 0.248 910 V C 3.316 179.430 176.094 0.033 0.000 1.055 910 V CA 2.652 64.984 62.300 0.052 0.000 1.049 910 V CB -1.436 30.431 31.823 0.073 0.000 0.662 910 V HN 0.771 nan 8.190 nan 0.000 0.455 911 K N 0.561 120.979 120.400 0.030 0.000 2.097 911 K HA -0.246 4.087 4.320 0.022 0.000 0.206 911 K C 1.719 178.326 176.600 0.011 0.000 1.049 911 K CA 2.050 58.348 56.287 0.018 0.000 0.933 911 K CB -1.225 31.283 32.500 0.013 0.000 0.717 911 K HN 0.748 nan 8.250 nan 0.000 0.442 912 N N 0.152 118.859 118.700 0.012 0.000 2.244 912 N HA -0.066 4.687 4.740 0.022 0.000 0.183 912 N C 1.783 177.294 175.510 0.003 0.000 1.016 912 N CA 1.056 54.110 53.050 0.006 0.000 0.866 912 N CB -0.023 38.468 38.487 0.006 0.000 0.980 912 N HN 0.173 nan 8.380 nan 0.000 0.430 913 V N 0.787 120.705 119.914 0.006 0.000 2.343 913 V HA -0.166 3.967 4.120 0.022 0.000 0.247 913 V C 2.446 178.539 176.094 -0.001 0.000 1.051 913 V CA 2.074 64.375 62.300 0.001 0.000 1.036 913 V CB -1.211 30.615 31.823 0.005 0.000 0.654 913 V HN 0.425 nan 8.190 nan 0.000 0.451 914 G N -0.211 108.591 108.800 0.004 0.000 2.459 914 G HA2 -0.246 3.727 3.960 0.022 0.000 0.217 914 G HA3 -0.246 3.727 3.960 0.022 0.000 0.217 914 G C 1.616 176.515 174.900 -0.001 0.000 1.183 914 G CA 1.161 46.262 45.100 0.002 0.000 0.776 914 G HN 0.451 nan 8.290 nan 0.000 0.552 915 L N 0.946 122.169 121.223 -0.001 0.000 2.017 915 L HA -0.093 4.260 4.340 0.022 0.000 0.208 915 L C 3.451 180.317 176.870 -0.006 0.000 1.073 915 L CA 1.850 56.688 54.840 -0.003 0.000 0.745 915 L CB -0.836 41.222 42.059 -0.002 0.000 0.894 915 L HN 0.472 nan 8.230 nan 0.000 0.432 916 T N -1.729 112.820 114.554 -0.009 0.000 2.759 916 T HA -0.248 4.115 4.350 0.022 0.000 0.269 916 T C 1.828 176.518 174.700 -0.017 0.000 1.042 916 T CA 1.310 63.401 62.100 -0.016 0.000 1.140 916 T CB -0.589 68.266 68.868 -0.022 0.000 0.864 916 T HN 0.150 nan 8.240 nan 0.000 0.455 917 L N 1.687 122.902 121.223 -0.014 0.000 2.017 917 L HA -0.002 4.351 4.340 0.022 0.000 0.208 917 L C 2.812 179.676 176.870 -0.010 0.000 1.073 917 L CA 1.675 56.507 54.840 -0.014 0.000 0.745 917 L CB -0.472 41.580 42.059 -0.011 0.000 0.894 917 L HN 0.211 nan 8.230 nan 0.000 0.432 918 R N -0.643 119.853 120.500 -0.007 0.000 2.148 918 R HA -0.096 4.257 4.340 0.022 0.000 0.227 918 R C 2.135 178.432 176.300 -0.004 0.000 1.103 918 R CA 0.915 57.012 56.100 -0.004 0.000 0.983 918 R CB -0.439 29.859 30.300 -0.002 0.000 0.874 918 R HN 0.423 nan 8.270 nan 0.000 0.451 919 K N 1.149 121.546 120.400 -0.006 0.000 2.025 919 K HA -0.049 4.283 4.320 0.022 0.000 0.207 919 K C 2.199 178.795 176.600 -0.006 0.000 1.049 919 K CA 0.773 57.057 56.287 -0.005 0.000 0.933 919 K CB -0.212 32.283 32.500 -0.008 0.000 0.714 919 K HN 0.158 nan 8.250 nan 0.000 0.438 920 L N 1.343 122.560 121.223 -0.010 0.000 1.970 920 L HA -0.229 4.124 4.340 0.022 0.000 0.212 920 L C 2.370 179.237 176.870 -0.005 0.000 1.071 920 L CA 1.514 56.347 54.840 -0.011 0.000 0.751 920 L CB -0.326 41.722 42.059 -0.018 0.000 0.889 920 L HN 0.207 nan 8.230 nan 0.000 0.432 921 I N -0.307 120.260 120.570 -0.005 0.000 2.194 921 I HA -0.284 3.899 4.170 0.022 0.000 0.246 921 I C 2.542 178.659 176.117 -0.000 0.000 1.093 921 I CA 1.389 62.688 61.300 -0.003 0.000 1.355 921 I CB -0.798 37.200 38.000 -0.003 0.000 1.046 921 I HN 0.402 nan 8.210 nan 0.000 0.413 922 G N 0.581 109.381 108.800 -0.000 0.000 2.514 922 G HA2 -0.337 3.636 3.960 0.022 0.000 0.217 922 G HA3 -0.337 3.636 3.960 0.022 0.000 0.217 922 G C 1.747 176.649 174.900 0.004 0.000 1.198 922 G CA 1.301 46.402 45.100 0.002 0.000 0.780 922 G HN 0.518 nan 8.290 nan 0.000 0.565 923 S N 0.122 115.825 115.700 0.005 0.000 2.442 923 S HA -0.056 4.427 4.470 0.022 0.000 0.236 923 S C 2.233 176.840 174.600 0.010 0.000 1.007 923 S CA 1.340 59.545 58.200 0.009 0.000 0.965 923 S CB -0.261 62.946 63.200 0.012 0.000 0.773 923 S HN 0.138 nan 8.310 nan 0.000 0.504 924 V N 2.620 122.539 119.914 0.008 0.000 2.323 924 V HA -0.139 3.994 4.120 0.022 0.000 0.244 924 V C 2.488 178.586 176.094 0.007 0.000 1.041 924 V CA 1.967 64.272 62.300 0.008 0.000 1.025 924 V CB -0.884 30.942 31.823 0.006 0.000 0.656 924 V HN 0.376 nan 8.190 nan 0.000 0.451 925 D N 0.610 121.013 120.400 0.005 0.000 2.133 925 D HA -0.206 4.447 4.640 0.022 0.000 0.192 925 D C 1.829 178.131 176.300 0.005 0.000 1.001 925 D CA 1.781 55.784 54.000 0.004 0.000 0.844 925 D CB -0.376 40.426 40.800 0.003 0.000 0.944 925 D HN 0.443 nan 8.370 nan 0.000 0.447 926 D N -0.344 120.060 120.400 0.006 0.000 2.264 926 D HA -0.078 4.575 4.640 0.022 0.000 0.208 926 D C 2.088 178.392 176.300 0.007 0.000 0.966 926 D CA 0.168 54.172 54.000 0.006 0.000 0.864 926 D CB 0.007 40.811 40.800 0.007 0.000 0.933 926 D HN 0.204 nan 8.370 nan 0.000 0.499 927 L N 0.009 121.237 121.223 0.008 0.000 2.298 927 L HA 0.008 4.360 4.340 0.022 0.000 0.209 927 L C 1.783 178.657 176.870 0.007 0.000 1.084 927 L CA 0.495 55.340 54.840 0.009 0.000 0.816 927 L CB -0.115 41.952 42.059 0.012 0.000 0.967 927 L HN -0.149 nan 8.230 nan 0.000 0.460 928 L N 0.840 122.066 121.223 0.006 0.000 1.978 928 L HA -0.189 4.163 4.340 0.022 0.000 0.218 928 L C -0.231 176.641 176.870 0.004 0.000 1.075 928 L CA 2.413 57.256 54.840 0.005 0.000 0.767 928 L CB -2.535 39.526 42.059 0.004 0.000 0.890 928 L HN 0.178 nan 8.230 nan 0.000 0.434 929 P HA -0.131 nan 4.420 nan 0.000 0.219 929 P C 0.998 178.299 177.300 0.003 0.000 1.145 929 P CA 1.475 64.577 63.100 0.003 0.000 0.813 929 P CB -0.084 31.617 31.700 0.003 0.000 0.771 930 S N -1.647 114.055 115.700 0.003 0.000 2.622 930 S HA 0.242 4.725 4.470 0.022 0.000 0.236 930 S C 0.493 175.094 174.600 0.002 0.000 0.956 930 S CA -0.069 58.133 58.200 0.003 0.000 0.971 930 S CB -0.289 62.913 63.200 0.003 0.000 0.782 930 S HN 0.046 nan 8.310 nan 0.000 0.468 931 L N 1.690 122.914 121.223 0.003 0.000 2.309 931 L HA 0.552 4.905 4.340 0.022 0.000 0.261 931 L C -2.499 174.372 176.870 0.002 0.000 1.021 931 L CA -2.865 51.976 54.840 0.003 0.000 0.823 931 L CB 1.408 43.469 42.059 0.004 0.000 1.366 931 L HN -0.129 nan 8.230 nan 0.000 0.423 932 P HA 0.001 nan 4.420 nan 0.000 0.266 932 P C 0.337 177.638 177.300 0.002 0.000 1.195 932 P CA 0.140 63.241 63.100 0.001 0.000 0.768 932 P CB 1.221 32.922 31.700 0.001 0.000 0.838 933 S N 2.625 118.326 115.700 0.001 0.000 2.365 933 S HA -0.181 4.302 4.470 0.022 0.000 0.225 933 S C 2.018 176.619 174.600 0.002 0.000 1.039 933 S CA 2.185 60.385 58.200 0.001 0.000 1.033 933 S CB -0.788 62.413 63.200 0.001 0.000 0.887 933 S HN 0.699 nan 8.310 nan 0.000 0.447 934 S N 1.064 116.765 115.700 0.001 0.000 2.378 934 S HA -0.181 4.302 4.470 0.022 0.000 0.229 934 S C 2.079 176.680 174.600 0.002 0.000 1.052 934 S CA 1.877 60.078 58.200 0.001 0.000 1.084 934 S CB -1.119 62.082 63.200 0.001 0.000 0.950 934 S HN 0.480 nan 8.310 nan 0.000 0.440 935 S N 1.494 117.195 115.700 0.002 0.000 2.356 935 S HA -0.026 4.457 4.470 0.022 0.000 0.223 935 S C 2.017 176.618 174.600 0.003 0.000 1.032 935 S CA 1.205 59.407 58.200 0.003 0.000 1.005 935 S CB -0.379 62.822 63.200 0.003 0.000 0.867 935 S HN 0.498 nan 8.310 nan 0.000 0.449 936 R N 0.536 121.038 120.500 0.003 0.000 2.112 936 R HA -0.130 4.223 4.340 0.022 0.000 0.242 936 R C 2.518 178.819 176.300 0.002 0.000 1.137 936 R CA 2.122 58.224 56.100 0.003 0.000 0.944 936 R CB -0.850 29.451 30.300 0.002 0.000 0.857 936 R HN 0.306 nan 8.270 nan 0.000 0.435 937 T N -0.034 114.521 114.554 0.002 0.000 2.684 937 T HA -0.219 4.143 4.350 0.022 0.000 0.267 937 T C 2.071 176.771 174.700 0.001 0.000 1.036 937 T CA 1.968 64.068 62.100 0.002 0.000 1.148 937 T CB -0.338 68.531 68.868 0.001 0.000 0.863 937 T HN 0.652 nan 8.240 nan 0.000 0.436 938 E N 0.611 120.812 120.200 0.002 0.000 2.047 938 E HA -0.063 4.300 4.350 0.022 0.000 0.191 938 E C 2.000 178.601 176.600 0.001 0.000 0.987 938 E CA 1.298 57.699 56.400 0.002 0.000 0.799 938 E CB -0.893 28.808 29.700 0.002 0.000 0.752 938 E HN 0.592 nan 8.360 nan 0.000 0.449 939 I N 1.103 121.674 120.570 0.002 0.000 2.226 939 I HA -0.210 3.973 4.170 0.022 0.000 0.245 939 I C 2.582 178.700 176.117 0.001 0.000 1.100 939 I CA 1.762 63.064 61.300 0.002 0.000 1.374 939 I CB -0.148 37.854 38.000 0.004 0.000 1.057 939 I HN 0.349 nan 8.210 nan 0.000 0.413 940 E N 0.304 120.505 120.200 0.001 0.000 2.130 940 E HA -0.218 4.145 4.350 0.022 0.000 0.196 940 E C 2.337 178.937 176.600 0.000 0.000 0.998 940 E CA 1.217 57.617 56.400 0.001 0.000 0.806 940 E CB -0.468 29.232 29.700 0.001 0.000 0.738 940 E HN 0.639 nan 8.360 nan 0.000 0.459 941 G N 0.772 109.572 108.800 0.000 0.000 2.446 941 G HA2 -0.339 3.634 3.960 0.022 0.000 0.217 941 G HA3 -0.339 3.634 3.960 0.022 0.000 0.217 941 G C 1.766 176.666 174.900 -0.001 0.000 1.168 941 G CA 1.529 46.629 45.100 -0.000 0.000 0.771 941 G HN 0.425 nan 8.290 nan 0.000 0.551 942 T N -1.350 113.203 114.554 -0.001 0.000 3.023 942 T HA -0.013 4.350 4.350 0.022 0.000 0.266 942 T C 2.218 176.915 174.700 -0.004 0.000 1.093 942 T CA 1.510 63.609 62.100 -0.003 0.000 1.129 942 T CB -0.214 68.652 68.868 -0.003 0.000 0.899 942 T HN 0.401 nan 8.240 nan 0.000 0.491 943 Q N 0.867 120.666 119.800 -0.003 0.000 2.030 943 Q HA -0.099 4.254 4.340 0.022 0.000 0.204 943 Q C 2.946 178.944 176.000 -0.003 0.000 0.986 943 Q CA 2.492 58.293 55.803 -0.003 0.000 0.843 943 Q CB -0.447 28.290 28.738 -0.001 0.000 0.904 943 Q HN 0.781 nan 8.270 nan 0.000 0.420 944 K N 0.827 121.226 120.400 -0.002 0.000 2.057 944 K HA -0.147 4.186 4.320 0.022 0.000 0.207 944 K C 1.817 178.415 176.600 -0.002 0.000 1.049 944 K CA 1.468 57.754 56.287 -0.002 0.000 0.931 944 K CB -1.132 31.367 32.500 -0.001 0.000 0.714 944 K HN 0.226 nan 8.250 nan 0.000 0.440 945 L N 0.468 121.690 121.223 -0.003 0.000 2.012 945 L HA -0.054 4.299 4.340 0.022 0.000 0.210 945 L C 2.469 179.336 176.870 -0.006 0.000 1.073 945 L CA 1.602 56.440 54.840 -0.004 0.000 0.748 945 L CB -0.261 41.795 42.059 -0.004 0.000 0.891 945 L HN 0.422 nan 8.230 nan 0.000 0.431 946 L N -0.325 120.893 121.223 -0.008 0.000 2.042 946 L HA -0.250 4.103 4.340 0.022 0.000 0.210 946 L C 2.406 179.272 176.870 -0.008 0.000 1.076 946 L CA 1.480 56.313 54.840 -0.010 0.000 0.749 946 L CB -0.868 41.184 42.059 -0.012 0.000 0.893 946 L HN 0.443 nan 8.230 nan 0.000 0.432 947 N N 0.188 118.885 118.700 -0.005 0.000 2.120 947 N HA -0.220 4.533 4.740 0.022 0.000 0.188 947 N C 1.785 177.294 175.510 -0.002 0.000 1.024 947 N CA 1.165 54.213 53.050 -0.003 0.000 0.852 947 N CB -0.187 38.299 38.487 -0.002 0.000 1.003 947 N HN 0.344 nan 8.380 nan 0.000 0.424 948 K N 1.125 121.524 120.400 -0.002 0.000 2.057 948 K HA -0.152 4.181 4.320 0.022 0.000 0.207 948 K C 0.868 177.467 176.600 -0.001 0.000 1.049 948 K CA 1.441 57.727 56.287 -0.001 0.000 0.931 948 K CB 0.037 32.537 32.500 -0.001 0.000 0.714 948 K HN 0.003 nan 8.250 nan 0.000 0.440 949 D N 1.096 121.494 120.400 -0.003 0.000 2.123 949 D HA -0.192 4.461 4.640 0.022 0.000 0.196 949 D C 1.911 178.210 176.300 -0.003 0.000 0.992 949 D CA 0.846 54.843 54.000 -0.004 0.000 0.833 949 D CB -0.262 40.532 40.800 -0.009 0.000 0.954 949 D HN 0.157 nan 8.370 nan 0.000 0.455 950 L N 0.981 122.202 121.223 -0.003 0.000 2.017 950 L HA -0.095 4.258 4.340 0.022 0.000 0.208 950 L C 2.208 179.080 176.870 0.003 0.000 1.073 950 L CA 1.829 56.669 54.840 -0.000 0.000 0.745 950 L CB -0.891 41.168 42.059 -0.001 0.000 0.894 950 L HN -0.003 nan 8.230 nan 0.000 0.432 951 A N -0.842 121.979 122.820 0.003 0.000 1.917 951 A HA -0.240 4.093 4.320 0.022 0.000 0.219 951 A C 2.157 179.743 177.584 0.005 0.000 1.182 951 A CA 1.972 54.011 52.037 0.004 0.000 0.633 951 A CB -0.615 18.387 19.000 0.003 0.000 0.819 951 A HN 0.578 nan 8.150 nan 0.000 0.448 952 E N -0.671 119.531 120.200 0.003 0.000 2.072 952 E HA -0.164 4.199 4.350 0.022 0.000 0.191 952 E C 2.021 178.622 176.600 0.002 0.000 0.985 952 E CA 1.193 57.594 56.400 0.002 0.000 0.801 952 E CB -0.534 29.167 29.700 0.002 0.000 0.750 952 E HN 0.530 nan 8.360 nan 0.000 0.452 953 L N 1.407 122.631 121.223 0.002 0.000 2.012 953 L HA -0.158 4.195 4.340 0.022 0.000 0.210 953 L C 2.203 179.076 176.870 0.006 0.000 1.073 953 L CA 1.506 56.347 54.840 0.001 0.000 0.748 953 L CB -0.602 41.459 42.059 0.003 0.000 0.891 953 L HN 0.043 nan 8.230 nan 0.000 0.431 954 I N -0.468 120.110 120.570 0.013 0.000 2.226 954 I HA -0.306 3.877 4.170 0.022 0.000 0.245 954 I C 2.377 178.506 176.117 0.021 0.000 1.100 954 I CA 1.309 62.623 61.300 0.022 0.000 1.374 954 I CB -0.614 37.398 38.000 0.020 0.000 1.057 954 I HN 0.423 nan 8.210 nan 0.000 0.413 955 N N 0.996 119.703 118.700 0.013 0.000 2.037 955 N HA -0.246 4.507 4.740 0.022 0.000 0.196 955 N C 1.840 177.355 175.510 0.008 0.000 1.034 955 N CA 1.708 54.765 53.050 0.010 0.000 0.861 955 N CB -0.064 38.426 38.487 0.006 0.000 1.039 955 N HN 0.218 nan 8.380 nan 0.000 0.427 956 K N 1.089 121.488 120.400 -0.001 0.000 2.148 956 K HA 0.006 4.338 4.320 0.022 0.000 0.204 956 K C 1.930 178.518 176.600 -0.019 0.000 1.050 956 K CA 0.596 56.874 56.287 -0.015 0.000 0.942 956 K CB -0.282 32.202 32.500 -0.028 0.000 0.724 956 K HN 0.239 nan 8.250 nan 0.000 0.446 957 M N 0.087 119.686 119.600 -0.002 0.000 2.159 957 M HA -0.205 4.287 4.480 0.022 0.000 0.263 957 M C 1.675 178.031 176.300 0.093 0.000 1.063 957 M CA 1.612 56.935 55.300 0.038 0.000 1.110 957 M CB 0.031 32.687 32.600 0.093 0.000 1.374 957 M HN -0.003 nan 8.290 nan 0.000 0.411 958 R N 0.263 120.799 120.500 0.061 0.000 2.062 958 R HA -0.073 4.280 4.340 0.022 0.000 0.231 958 R C 2.243 178.572 176.300 0.049 0.000 1.136 958 R CA 1.600 57.734 56.100 0.057 0.000 0.948 958 R CB -0.634 29.687 30.300 0.036 0.000 0.845 958 R HN 0.383 nan 8.270 nan 0.000 0.430 959 L N 0.359 121.599 121.223 0.029 0.000 1.997 959 L HA -0.290 4.063 4.340 0.022 0.000 0.216 959 L C 2.675 179.561 176.870 0.027 0.000 1.074 959 L CA 1.575 56.426 54.840 0.019 0.000 0.763 959 L CB -0.680 41.382 42.059 0.004 0.000 0.890 959 L HN 0.329 nan 8.230 nan 0.000 0.434 960 A N -0.930 121.901 122.820 0.019 0.000 1.948 960 A HA -0.305 4.028 4.320 0.022 0.000 0.220 960 A C 2.197 179.853 177.584 0.120 0.000 1.177 960 A CA 2.051 54.102 52.037 0.023 0.000 0.636 960 A CB -0.507 18.434 19.000 -0.097 0.000 0.815 960 A HN 0.536 nan 8.150 nan 0.000 0.449 961 Q N -0.926 118.964 119.800 0.151 0.000 2.049 961 Q HA -0.181 4.172 4.340 0.022 0.000 0.198 961 Q C 2.367 178.412 176.000 0.076 0.000 0.971 961 Q CA 1.442 57.331 55.803 0.143 0.000 0.833 961 Q CB -0.154 28.655 28.738 0.119 0.000 0.896 961 Q HN 0.971 nan 8.270 nan 0.000 0.434 962 Q N -0.408 119.424 119.800 0.055 0.000 2.436 962 Q HA -0.060 4.293 4.340 0.022 0.000 0.209 962 Q C 0.162 176.181 176.000 0.031 0.000 0.965 962 Q CA 1.022 56.846 55.803 0.035 0.000 0.910 962 Q CB -0.026 28.728 28.738 0.026 0.000 0.980 962 Q HN 0.221 nan 8.270 nan 0.000 0.491 963 N N 0.074 118.797 118.700 0.037 0.000 2.328 963 N HA 0.284 5.037 4.740 0.022 0.000 0.247 963 N C 0.604 176.136 175.510 0.037 0.000 1.165 963 N CA 0.315 53.382 53.050 0.029 0.000 0.873 963 N CB 0.959 39.458 38.487 0.019 0.000 1.125 963 N HN 0.329 nan 8.380 nan 0.000 0.513 964 A N -0.053 122.797 122.820 0.050 0.000 2.067 964 A HA -0.039 4.294 4.320 0.022 0.000 0.219 964 A C 1.465 179.074 177.584 0.041 0.000 1.158 964 A CA 1.176 53.251 52.037 0.062 0.000 0.661 964 A CB -0.140 18.904 19.000 0.074 0.000 0.801 964 A HN 0.210 nan 8.150 nan 0.000 0.452 965 V N -2.642 117.289 119.914 0.028 0.000 3.276 965 V HA 0.218 4.351 4.120 0.022 0.000 0.319 965 V C 0.628 176.731 176.094 0.015 0.000 1.427 965 V CA 0.348 62.660 62.300 0.020 0.000 1.102 965 V CB -1.039 30.793 31.823 0.015 0.000 1.020 965 V HN 0.460 nan 8.190 nan 0.000 0.456 966 T N -1.861 112.702 114.554 0.016 0.000 2.927 966 T HA 0.387 4.750 4.350 0.022 0.000 0.281 966 T C 1.325 176.030 174.700 0.009 0.000 0.998 966 T CA 0.417 62.524 62.100 0.011 0.000 1.019 966 T CB 1.604 70.478 68.868 0.010 0.000 1.061 966 T HN 0.512 nan 8.240 nan 0.000 0.518 967 S N 0.931 116.634 115.700 0.006 0.000 2.500 967 S HA -0.032 4.451 4.470 0.022 0.000 0.239 967 S C 1.485 176.086 174.600 0.001 0.000 0.989 967 S CA 0.471 58.673 58.200 0.003 0.000 0.951 967 S CB -0.860 62.341 63.200 0.002 0.000 0.759 967 S HN 0.674 nan 8.310 nan 0.000 0.523 968 L N 1.685 122.910 121.223 0.002 0.000 2.611 968 L HA 0.217 4.570 4.340 0.022 0.000 0.229 968 L C 2.560 179.429 176.870 -0.002 0.000 1.137 968 L CA 0.418 55.257 54.840 -0.001 0.000 0.901 968 L CB -0.352 41.707 42.059 0.000 0.000 1.098 968 L HN 0.456 nan 8.230 nan 0.000 0.456 969 S N 0.737 116.439 115.700 0.003 0.000 2.359 969 S HA -0.252 4.231 4.470 0.022 0.000 0.224 969 S C 1.855 176.448 174.600 -0.011 0.000 1.035 969 S CA 1.836 60.039 58.200 0.005 0.000 1.018 969 S CB 0.087 63.297 63.200 0.017 0.000 0.876 969 S HN 0.441 nan 8.310 nan 0.000 0.448 970 E N 0.721 120.914 120.200 -0.011 0.000 2.106 970 E HA -0.069 4.294 4.350 0.022 0.000 0.192 970 E C 2.014 178.596 176.600 -0.029 0.000 0.984 970 E CA 1.330 57.718 56.400 -0.020 0.000 0.806 970 E CB -0.302 29.390 29.700 -0.013 0.000 0.750 970 E HN 0.666 nan 8.360 nan 0.000 0.458 971 E N -0.628 119.558 120.200 -0.024 0.000 2.106 971 E HA -0.137 4.226 4.350 0.022 0.000 0.192 971 E C 1.724 178.303 176.600 -0.035 0.000 0.984 971 E CA 1.540 57.924 56.400 -0.026 0.000 0.806 971 E CB -0.266 29.423 29.700 -0.018 0.000 0.750 971 E HN 0.466 nan 8.360 nan 0.000 0.458 972 C N 0.542 119.819 119.300 -0.038 0.000 2.500 972 C HA 0.242 4.715 4.460 0.022 0.000 0.273 972 C C 2.143 177.078 174.990 -0.092 0.000 1.428 972 C CA -0.302 58.686 59.018 -0.051 0.000 1.766 972 C CB -0.557 27.161 27.740 -0.037 0.000 1.817 972 C HN 0.223 nan 8.230 nan 0.000 0.543 973 K N 1.125 121.464 120.400 -0.101 0.000 2.155 973 K HA -0.025 4.308 4.320 0.022 0.000 0.203 973 K C 2.311 178.852 176.600 -0.099 0.000 1.052 973 K CA 0.776 56.980 56.287 -0.139 0.000 0.948 973 K CB -0.174 32.251 32.500 -0.124 0.000 0.728 973 K HN 0.492 nan 8.250 nan 0.000 0.448 974 R N 0.985 121.444 120.500 -0.068 0.000 2.092 974 R HA -0.085 4.268 4.340 0.022 0.000 0.231 974 R C 2.261 178.531 176.300 -0.050 0.000 1.119 974 R CA 1.255 57.322 56.100 -0.054 0.000 0.970 974 R CB 0.116 30.390 30.300 -0.042 0.000 0.864 974 R HN 0.268 nan 8.270 nan 0.000 0.440 975 Q N -0.406 119.364 119.800 -0.049 0.000 2.187 975 Q HA -0.066 4.287 4.340 0.022 0.000 0.199 975 Q C 2.083 178.060 176.000 -0.040 0.000 0.957 975 Q CA 0.943 56.723 55.803 -0.037 0.000 0.857 975 Q CB 0.046 28.765 28.738 -0.031 0.000 0.929 975 Q HN 0.372 nan 8.270 nan 0.000 0.453 976 M N 0.619 120.179 119.600 -0.066 0.000 2.080 976 M HA -0.197 4.296 4.480 0.022 0.000 0.260 976 M C 2.189 178.461 176.300 -0.047 0.000 1.068 976 M CA 1.544 56.798 55.300 -0.075 0.000 1.109 976 M CB -0.300 32.210 32.600 -0.150 0.000 1.342 976 M HN 0.226 nan 8.290 nan 0.000 0.405 977 L N -0.903 120.291 121.223 -0.049 0.000 2.042 977 L HA -0.222 4.131 4.340 0.022 0.000 0.210 977 L C 2.465 179.347 176.870 0.019 0.000 1.076 977 L CA 1.414 56.242 54.840 -0.019 0.000 0.749 977 L CB -1.126 40.912 42.059 -0.035 0.000 0.893 977 L HN 0.364 nan 8.230 nan 0.000 0.432 978 T N 0.024 114.579 114.554 0.001 0.000 2.643 978 T HA -0.193 4.170 4.350 0.022 0.000 0.264 978 T C 2.032 176.767 174.700 0.059 0.000 1.045 978 T CA 1.481 63.596 62.100 0.025 0.000 1.155 978 T CB -0.297 68.569 68.868 -0.003 0.000 0.863 978 T HN 0.455 nan 8.240 nan 0.000 0.420 979 A N 1.954 124.789 122.820 0.024 0.000 1.903 979 A HA -0.189 4.143 4.320 0.022 0.000 0.219 979 A C 2.572 180.171 177.584 0.025 0.000 1.191 979 A CA 2.733 54.782 52.037 0.019 0.000 0.638 979 A CB -1.044 17.957 19.000 0.002 0.000 0.823 979 A HN 0.643 nan 8.150 nan 0.000 0.451 980 S N -1.478 114.238 115.700 0.027 0.000 2.428 980 S HA -0.163 4.320 4.470 0.022 0.000 0.230 980 S C 1.794 176.413 174.600 0.031 0.000 1.014 980 S CA 1.317 59.529 58.200 0.019 0.000 0.957 980 S CB -0.695 62.513 63.200 0.013 0.000 0.784 980 S HN 0.792 nan 8.310 nan 0.000 0.499 981 H N 1.783 120.841 119.070 -0.019 0.000 2.326 981 H HA -0.038 4.531 4.556 0.021 0.000 0.301 981 H C 2.431 177.751 175.328 -0.013 0.000 1.081 981 H CA 2.270 58.308 56.048 -0.016 0.000 1.334 981 H CB -0.714 29.039 29.762 -0.016 0.000 1.385 981 H HN 0.459 nan 8.280 nan 0.000 0.504 982 T N -0.555 114.033 114.554 0.056 0.000 2.833 982 T HA -0.148 4.215 4.350 0.022 0.000 0.269 982 T C 2.055 176.718 174.700 -0.062 0.000 1.054 982 T CA 1.267 63.362 62.100 -0.008 0.000 1.135 982 T CB -0.509 68.386 68.868 0.046 0.000 0.869 982 T HN 0.285 nan 8.240 nan 0.000 0.466 983 L N 1.508 122.702 121.223 -0.048 0.000 2.046 983 L HA 0.248 4.600 4.340 0.022 0.000 0.208 983 L C 2.738 179.560 176.870 -0.080 0.000 1.077 983 L CA 2.111 56.921 54.840 -0.050 0.000 0.747 983 L CB -1.449 40.592 42.059 -0.030 0.000 0.896 983 L HN 0.328 nan 8.230 nan 0.000 0.432 984 A N -0.997 121.752 122.820 -0.119 0.000 1.877 984 A HA -0.126 4.207 4.320 0.022 0.000 0.216 984 A C 2.273 179.760 177.584 -0.161 0.000 1.186 984 A CA 1.974 53.928 52.037 -0.138 0.000 0.620 984 A CB -1.152 17.752 19.000 -0.159 0.000 0.822 984 A HN 0.306 nan 8.150 nan 0.000 0.443 985 V N 0.910 120.680 119.914 -0.240 0.000 2.287 985 V HA -0.279 3.854 4.120 0.022 0.000 0.248 985 V C 2.176 178.213 176.094 -0.095 0.000 1.053 985 V CA 2.419 64.609 62.300 -0.183 0.000 1.027 985 V CB -0.901 30.794 31.823 -0.214 0.000 0.646 985 V HN 0.522 nan 8.190 nan 0.000 0.447 986 D N 0.319 120.673 120.400 -0.077 0.000 2.182 986 D HA -0.142 4.511 4.640 0.022 0.000 0.201 986 D C 2.155 178.431 176.300 -0.040 0.000 0.986 986 D CA 1.601 55.574 54.000 -0.045 0.000 0.847 986 D CB -0.336 40.444 40.800 -0.033 0.000 0.942 986 D HN 0.478 nan 8.370 nan 0.000 0.467 987 A N 0.999 123.789 122.820 -0.051 0.000 1.898 987 A HA -0.189 4.144 4.320 0.022 0.000 0.216 987 A C 2.079 179.639 177.584 -0.039 0.000 1.181 987 A CA 1.711 53.722 52.037 -0.044 0.000 0.620 987 A CB -0.471 18.497 19.000 -0.054 0.000 0.819 987 A HN 0.206 nan 8.150 nan 0.000 0.442 988 K N 0.209 120.580 120.400 -0.048 0.000 2.063 988 K HA -0.202 4.131 4.320 0.022 0.000 0.208 988 K C 1.659 178.250 176.600 -0.015 0.000 1.048 988 K CA 1.843 58.110 56.287 -0.033 0.000 0.928 988 K CB -0.436 32.038 32.500 -0.044 0.000 0.713 988 K HN 0.656 nan 8.250 nan 0.000 0.442 989 N N 0.870 119.558 118.700 -0.020 0.000 2.166 989 N HA -0.173 4.580 4.740 0.022 0.000 0.186 989 N C 1.991 177.500 175.510 -0.003 0.000 1.019 989 N CA 1.050 54.094 53.050 -0.010 0.000 0.856 989 N CB -0.147 38.333 38.487 -0.012 0.000 0.993 989 N HN 0.190 nan 8.380 nan 0.000 0.426 990 L N 0.828 122.048 121.223 -0.006 0.000 2.056 990 L HA -0.078 4.275 4.340 0.022 0.000 0.207 990 L C 2.111 178.988 176.870 0.012 0.000 1.078 990 L CA 0.998 55.838 54.840 0.001 0.000 0.749 990 L CB -0.320 41.736 42.059 -0.004 0.000 0.901 990 L HN 0.106 nan 8.230 nan 0.000 0.433 991 L N 0.213 121.446 121.223 0.017 0.000 2.043 991 L HA -0.262 4.091 4.340 0.022 0.000 0.212 991 L C 2.053 178.949 176.870 0.043 0.000 1.075 991 L CA 2.018 56.884 54.840 0.043 0.000 0.752 991 L CB -1.043 41.053 42.059 0.062 0.000 0.891 991 L HN 0.368 nan 8.230 nan 0.000 0.432 992 D N -0.353 120.065 120.400 0.030 0.000 2.117 992 D HA -0.142 4.511 4.640 0.022 0.000 0.197 992 D C 2.169 178.479 176.300 0.017 0.000 0.987 992 D CA 1.498 55.512 54.000 0.023 0.000 0.829 992 D CB -0.117 40.693 40.800 0.016 0.000 0.961 992 D HN 0.510 nan 8.370 nan 0.000 0.460 993 A N 0.603 123.431 122.820 0.013 0.000 1.898 993 A HA -0.116 4.217 4.320 0.022 0.000 0.216 993 A C 2.552 180.143 177.584 0.012 0.000 1.181 993 A CA 1.105 53.148 52.037 0.010 0.000 0.620 993 A CB -0.674 18.330 19.000 0.007 0.000 0.819 993 A HN 0.135 nan 8.150 nan 0.000 0.442 994 V N 0.631 120.555 119.914 0.017 0.000 2.270 994 V HA -0.235 3.898 4.120 0.022 0.000 0.245 994 V C 2.216 178.320 176.094 0.017 0.000 1.043 994 V CA 2.299 64.610 62.300 0.018 0.000 1.014 994 V CB -0.868 30.971 31.823 0.026 0.000 0.645 994 V HN 0.486 nan 8.190 nan 0.000 0.447 995 D N -0.422 119.990 120.400 0.021 0.000 2.133 995 D HA -0.243 4.410 4.640 0.022 0.000 0.195 995 D C 2.159 178.463 176.300 0.006 0.000 0.997 995 D CA 1.712 55.720 54.000 0.012 0.000 0.840 995 D CB -0.313 40.496 40.800 0.015 0.000 0.947 995 D HN 0.556 nan 8.370 nan 0.000 0.452 996 Q N 0.179 119.984 119.800 0.008 0.000 2.096 996 Q HA -0.164 4.189 4.340 0.022 0.000 0.204 996 Q C 2.008 178.010 176.000 0.003 0.000 0.982 996 Q CA 1.731 57.537 55.803 0.005 0.000 0.850 996 Q CB -0.067 28.674 28.738 0.005 0.000 0.901 996 Q HN 0.234 nan 8.270 nan 0.000 0.422 997 A N 0.888 123.711 122.820 0.005 0.000 1.898 997 A HA -0.174 4.158 4.320 0.022 0.000 0.216 997 A C 1.957 179.542 177.584 0.002 0.000 1.181 997 A CA 1.538 53.577 52.037 0.004 0.000 0.620 997 A CB -0.358 18.645 19.000 0.005 0.000 0.819 997 A HN 0.337 nan 8.150 nan 0.000 0.442 998 K N -0.488 119.914 120.400 0.003 0.000 2.103 998 K HA -0.099 4.234 4.320 0.022 0.000 0.207 998 K C 1.837 178.436 176.600 -0.002 0.000 1.048 998 K CA 1.472 57.759 56.287 0.000 0.000 0.930 998 K CB -0.313 32.186 32.500 -0.001 0.000 0.716 998 K HN 0.309 nan 8.250 nan 0.000 0.444 999 V N 1.558 121.470 119.914 -0.003 0.000 2.323 999 V HA -0.192 3.941 4.120 0.022 0.000 0.244 999 V C 2.059 178.151 176.094 -0.003 0.000 1.041 999 V CA 1.474 63.772 62.300 -0.004 0.000 1.025 999 V CB -0.315 31.506 31.823 -0.004 0.000 0.656 999 V HN 0.278 nan 8.190 nan 0.000 0.451 1000 L N 0.136 121.358 121.223 -0.001 0.000 2.201 1000 L HA -0.093 4.260 4.340 0.022 0.000 0.212 1000 L C 2.666 179.536 176.870 -0.001 0.000 1.105 1000 L CA 1.208 56.047 54.840 -0.001 0.000 0.775 1000 L CB -0.882 41.177 42.059 0.000 0.000 0.913 1000 L HN 0.353 nan 8.230 nan 0.000 0.440 1001 A N 0.785 123.605 122.820 -0.001 0.000 1.902 1001 A HA -0.228 4.105 4.320 0.022 0.000 0.217 1001 A C 2.029 179.612 177.584 -0.002 0.000 1.181 1001 A CA 2.122 54.159 52.037 -0.001 0.000 0.623 1001 A CB -0.672 18.328 19.000 -0.000 0.000 0.818 1001 A HN 0.435 nan 8.150 nan 0.000 0.443 1002 N N -0.700 117.998 118.700 -0.002 0.000 2.166 1002 N HA -0.120 4.633 4.740 0.022 0.000 0.186 1002 N C 1.542 177.050 175.510 -0.003 0.000 1.019 1002 N CA 1.318 54.366 53.050 -0.003 0.000 0.856 1002 N CB -0.206 38.278 38.487 -0.005 0.000 0.993 1002 N HN 0.396 nan 8.380 nan 0.000 0.426 1003 L N 0.401 121.622 121.223 -0.002 0.000 2.072 1003 L HA 0.166 4.519 4.340 0.022 0.000 0.205 1003 L C 0.915 177.784 176.870 -0.001 0.000 1.079 1003 L CA 0.762 55.601 54.840 -0.002 0.000 0.752 1003 L CB -0.774 41.283 42.059 -0.002 0.000 0.906 1003 L HN 0.056 nan 8.230 nan 0.000 0.436 1004 A N 0.000 122.819 122.820 -0.001 0.000 2.254 1004 A HA 0.000 4.333 4.320 0.022 0.000 0.244 1004 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1004 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1004 A HN 0.000 nan 8.150 nan 0.000 0.486