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 3gm1_1_A DATA FIRST_RESID 869 DATA SEQUENCE PTANLDRTDD LVYLNVMELV RAVLELKNEL AQLPPEGYVV VVKNVGLTLR DATA SEQUENCE KLIGSVDDLL PSLPSSSRTE IEGTQKLLNK DLAELINKMR LAQQNAVTSL DATA SEQUENCE SEECKRQMLT ASHTLAVDAK NLLDAVDQAK VLANLAHPPA 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 869 P HA 0.000 nan 4.420 nan 0.000 0.216 869 P C 0.000 177.316 177.300 0.027 0.000 1.155 869 P CA 0.000 63.113 63.100 0.022 0.000 0.800 869 P CB 0.000 31.712 31.700 0.020 0.000 0.726 870 T N -2.162 112.415 114.554 0.038 0.000 2.925 870 T HA 0.752 5.102 4.350 0.001 0.000 0.285 870 T C 0.470 175.190 174.700 0.033 0.000 1.021 870 T CA -0.156 61.973 62.100 0.047 0.000 1.042 870 T CB 1.056 69.978 68.868 0.090 0.000 1.037 870 T HN 0.724 nan 8.240 nan 0.000 0.481 871 A N 2.467 125.302 122.820 0.025 0.000 2.586 871 A HA 0.212 4.533 4.320 0.001 0.000 0.231 871 A C 0.235 177.812 177.584 -0.012 0.000 1.055 871 A CA -0.234 51.806 52.037 0.005 0.000 0.756 871 A CB -0.765 18.236 19.000 0.002 0.000 0.988 871 A HN 0.905 nan 8.150 nan 0.000 0.509 872 N N 1.042 119.728 118.700 -0.022 0.000 2.527 872 N HA 0.541 5.282 4.740 0.001 0.000 0.236 872 N C -0.777 174.702 175.510 -0.052 0.000 0.999 872 N CA -0.127 52.898 53.050 -0.041 0.000 0.935 872 N CB 0.812 39.284 38.487 -0.026 0.000 1.132 872 N HN 0.575 nan 8.380 nan 0.000 0.511 873 L N -0.312 120.858 121.223 -0.088 0.000 2.257 873 L HA 0.515 4.855 4.340 0.001 0.000 0.257 873 L C -0.161 176.647 176.870 -0.105 0.000 1.033 873 L CA -1.231 53.566 54.840 -0.072 0.000 0.835 873 L CB 1.196 43.219 42.059 -0.060 0.000 1.398 873 L HN 0.274 nan 8.230 nan 0.000 0.429 874 D N 0.588 120.954 120.400 -0.057 0.000 2.348 874 D HA 0.051 4.692 4.640 0.001 0.000 0.259 874 D C 0.790 177.020 176.300 -0.117 0.000 1.296 874 D CA 0.033 53.992 54.000 -0.068 0.000 0.931 874 D CB 0.668 41.457 40.800 -0.018 0.000 1.067 874 D HN 0.276 nan 8.370 nan 0.000 0.503 875 R N 2.006 122.389 120.500 -0.194 0.000 2.246 875 R HA -0.023 4.317 4.340 0.001 0.000 0.199 875 R C 2.069 178.312 176.300 -0.095 0.000 0.984 875 R CA 0.910 56.847 56.100 -0.273 0.000 1.015 875 R CB -1.268 28.645 30.300 -0.645 0.000 0.930 875 R HN 0.642 nan 8.270 nan 0.000 0.475 876 T N -0.241 114.276 114.554 -0.062 0.000 2.684 876 T HA -0.215 4.135 4.350 0.001 0.000 0.267 876 T C 0.908 175.604 174.700 -0.007 0.000 1.032 876 T CA 1.978 64.066 62.100 -0.021 0.000 1.155 876 T CB -0.159 68.692 68.868 -0.028 0.000 0.857 876 T HN 0.012 nan 8.240 nan 0.000 0.457 877 D N 0.992 121.381 120.400 -0.018 0.000 2.424 877 D HA 0.233 4.874 4.640 0.001 0.000 0.220 877 D C -0.441 175.866 176.300 0.012 0.000 1.150 877 D CA -0.182 53.814 54.000 -0.006 0.000 0.831 877 D CB 0.049 40.834 40.800 -0.025 0.000 0.981 877 D HN 0.383 nan 8.370 nan 0.000 0.500 878 D N 1.054 121.471 120.400 0.028 0.000 2.479 878 D HA 0.131 4.771 4.640 0.001 0.000 0.218 878 D C 1.410 177.776 176.300 0.111 0.000 1.131 878 D CA -0.214 53.824 54.000 0.064 0.000 0.916 878 D CB 0.562 41.391 40.800 0.049 0.000 1.022 878 D HN 0.086 nan 8.370 nan 0.000 0.515 879 L N 2.456 123.722 121.223 0.071 0.000 2.141 879 L HA -0.131 4.209 4.340 0.001 0.000 0.209 879 L C 2.290 179.198 176.870 0.062 0.000 1.094 879 L CA 0.433 55.309 54.840 0.060 0.000 0.763 879 L CB -0.009 42.071 42.059 0.035 0.000 0.908 879 L HN 0.278 nan 8.230 nan 0.000 0.437 880 V N -0.574 119.382 119.914 0.071 0.000 2.233 880 V HA -0.381 3.739 4.120 0.001 0.000 0.247 880 V C 2.222 178.369 176.094 0.087 0.000 1.050 880 V CA 2.245 64.584 62.300 0.065 0.000 1.010 880 V CB -0.750 31.112 31.823 0.065 0.000 0.637 880 V HN 0.405 nan 8.190 nan 0.000 0.444 881 Y N 0.287 120.587 120.300 -0.001 0.000 2.139 881 Y HA -0.289 4.262 4.550 0.002 0.000 0.282 881 Y C 2.198 178.096 175.900 -0.003 0.000 1.179 881 Y CA 1.934 60.033 58.100 -0.001 0.000 1.161 881 Y CB -0.287 38.173 38.460 0.001 0.000 0.970 881 Y HN 0.151 nan 8.280 nan 0.000 0.511 882 L N -0.053 121.212 121.223 0.070 0.000 2.027 882 L HA -0.236 4.105 4.340 0.001 0.000 0.206 882 L C 2.063 178.885 176.870 -0.080 0.000 1.074 882 L CA 1.903 56.727 54.840 -0.027 0.000 0.745 882 L CB -0.693 41.402 42.059 0.060 0.000 0.898 882 L HN 0.266 nan 8.230 nan 0.000 0.433 883 N N -0.809 117.868 118.700 -0.038 0.000 2.272 883 N HA -0.182 4.558 4.740 0.001 0.000 0.185 883 N C 1.757 177.223 175.510 -0.074 0.000 1.014 883 N CA 0.837 53.861 53.050 -0.043 0.000 0.870 883 N CB -0.028 38.448 38.487 -0.018 0.000 0.975 883 N HN 0.086 nan 8.380 nan 0.000 0.433 884 V N 1.376 121.223 119.914 -0.112 0.000 2.323 884 V HA -0.202 3.918 4.120 0.001 0.000 0.244 884 V C 2.238 178.231 176.094 -0.168 0.000 1.041 884 V CA 1.459 63.678 62.300 -0.135 0.000 1.025 884 V CB -0.335 31.402 31.823 -0.143 0.000 0.656 884 V HN 0.339 nan 8.190 nan 0.000 0.451 885 M N -0.527 118.922 119.600 -0.251 0.000 2.080 885 M HA -0.257 4.224 4.480 0.001 0.000 0.260 885 M C 2.194 178.422 176.300 -0.121 0.000 1.068 885 M CA 2.085 57.257 55.300 -0.213 0.000 1.109 885 M CB -0.737 31.708 32.600 -0.259 0.000 1.342 885 M HN 0.403 nan 8.290 nan 0.000 0.405 886 E N 0.763 120.904 120.200 -0.098 0.000 2.038 886 E HA -0.240 4.111 4.350 0.001 0.000 0.195 886 E C 2.032 178.600 176.600 -0.054 0.000 1.000 886 E CA 1.458 57.822 56.400 -0.060 0.000 0.803 886 E CB -0.386 29.288 29.700 -0.044 0.000 0.750 886 E HN 0.458 nan 8.360 nan 0.000 0.448 887 L N 0.844 122.031 121.223 -0.060 0.000 2.012 887 L HA -0.213 4.128 4.340 0.001 0.000 0.210 887 L C 2.324 179.160 176.870 -0.057 0.000 1.073 887 L CA 1.167 55.975 54.840 -0.052 0.000 0.748 887 L CB -0.141 41.886 42.059 -0.053 0.000 0.891 887 L HN 0.009 nan 8.230 nan 0.000 0.431 888 V N 0.315 120.185 119.914 -0.073 0.000 2.343 888 V HA -0.294 3.826 4.120 0.001 0.000 0.247 888 V C 2.764 178.827 176.094 -0.051 0.000 1.051 888 V CA 2.063 64.320 62.300 -0.070 0.000 1.036 888 V CB -0.805 30.967 31.823 -0.086 0.000 0.654 888 V HN 0.583 nan 8.190 nan 0.000 0.451 889 R N 1.684 122.154 120.500 -0.049 0.000 2.080 889 R HA -0.155 4.185 4.340 0.001 0.000 0.236 889 R C 2.165 178.450 176.300 -0.024 0.000 1.137 889 R CA 2.381 58.461 56.100 -0.033 0.000 0.943 889 R CB -1.267 29.014 30.300 -0.032 0.000 0.846 889 R HN 0.376 nan 8.270 nan 0.000 0.431 890 A N 0.170 122.975 122.820 -0.025 0.000 1.892 890 A HA -0.130 4.191 4.320 0.001 0.000 0.218 890 A C 2.477 180.051 177.584 -0.017 0.000 1.188 890 A CA 2.026 54.052 52.037 -0.017 0.000 0.631 890 A CB -0.927 18.063 19.000 -0.018 0.000 0.822 890 A HN 0.229 nan 8.150 nan 0.000 0.447 891 V N 0.077 119.976 119.914 -0.024 0.000 2.332 891 V HA -0.258 3.862 4.120 0.001 0.000 0.248 891 V C 2.539 178.626 176.094 -0.011 0.000 1.055 891 V CA 1.885 64.172 62.300 -0.022 0.000 1.038 891 V CB -0.665 31.136 31.823 -0.036 0.000 0.651 891 V HN 0.574 nan 8.190 nan 0.000 0.450 892 L N -0.485 120.730 121.223 -0.013 0.000 2.083 892 L HA -0.203 4.137 4.340 0.001 0.000 0.209 892 L C 2.585 179.454 176.870 -0.002 0.000 1.083 892 L CA 1.684 56.522 54.840 -0.004 0.000 0.752 892 L CB -0.539 41.516 42.059 -0.007 0.000 0.899 892 L HN 0.469 nan 8.230 nan 0.000 0.433 893 E N 0.109 120.307 120.200 -0.004 0.000 2.023 893 E HA -0.291 4.059 4.350 0.001 0.000 0.196 893 E C 2.152 178.753 176.600 0.001 0.000 1.003 893 E CA 1.298 57.698 56.400 0.001 0.000 0.809 893 E CB -0.211 29.490 29.700 0.002 0.000 0.755 893 E HN 0.315 nan 8.360 nan 0.000 0.449 894 L N 1.450 122.671 121.223 -0.003 0.000 1.987 894 L HA -0.367 3.974 4.340 0.001 0.000 0.230 894 L C 2.362 179.221 176.870 -0.019 0.000 1.089 894 L CA 1.873 56.704 54.840 -0.014 0.000 0.802 894 L CB -0.281 41.764 42.059 -0.023 0.000 0.905 894 L HN 0.090 nan 8.230 nan 0.000 0.441 895 K N 0.164 120.556 120.400 -0.012 0.000 2.023 895 K HA -0.253 4.067 4.320 0.001 0.000 0.227 895 K C 1.026 177.620 176.600 -0.010 0.000 1.054 895 K CA 2.502 58.783 56.287 -0.009 0.000 0.977 895 K CB -1.090 31.415 32.500 0.008 0.000 0.733 895 K HN 0.617 nan 8.250 nan 0.000 0.451 896 N N 1.048 119.747 118.700 -0.001 0.000 2.994 896 N HA 0.077 4.818 4.740 0.001 0.000 0.306 896 N C -0.093 175.422 175.510 0.008 0.000 1.348 896 N CA 0.004 53.055 53.050 0.002 0.000 1.109 896 N CB 0.751 39.240 38.487 0.004 0.000 1.415 896 N HN 0.271 nan 8.380 nan 0.000 0.529 897 E N -0.598 119.607 120.200 0.009 0.000 2.642 897 E HA 0.115 4.466 4.350 0.001 0.000 0.206 897 E C 0.896 177.520 176.600 0.041 0.000 0.939 897 E CA -0.061 56.354 56.400 0.026 0.000 1.372 897 E CB 0.324 30.041 29.700 0.030 0.000 1.334 897 E HN 0.250 nan 8.360 nan 0.000 0.709 898 L N 1.144 122.370 121.223 0.005 0.000 2.005 898 L HA -0.108 4.232 4.340 0.001 0.000 0.207 898 L C 2.579 179.476 176.870 0.046 0.000 1.072 898 L CA 1.724 56.552 54.840 -0.020 0.000 0.744 898 L CB -0.438 41.548 42.059 -0.121 0.000 0.895 898 L HN 0.156 nan 8.230 nan 0.000 0.433 899 A N -0.343 122.492 122.820 0.024 0.000 1.927 899 A HA -0.323 3.997 4.320 0.001 0.000 0.220 899 A C 2.062 179.681 177.584 0.059 0.000 1.185 899 A CA 2.228 54.287 52.037 0.037 0.000 0.639 899 A CB -0.504 18.507 19.000 0.018 0.000 0.820 899 A HN 0.545 nan 8.150 nan 0.000 0.451 900 Q N -0.526 119.309 119.800 0.058 0.000 2.033 900 Q HA 0.231 4.571 4.340 0.001 0.000 0.196 900 Q C 0.510 176.558 176.000 0.079 0.000 0.970 900 Q CA 0.359 56.196 55.803 0.056 0.000 0.828 900 Q CB -0.310 28.452 28.738 0.040 0.000 0.895 900 Q HN 0.614 nan 8.270 nan 0.000 0.440 901 L N 3.500 124.796 121.223 0.122 0.000 2.543 901 L HA 0.022 4.363 4.340 0.001 0.000 0.285 901 L C -1.897 175.035 176.870 0.104 0.000 1.236 901 L CA -1.264 53.663 54.840 0.145 0.000 0.871 901 L CB -0.096 42.113 42.059 0.250 0.000 1.121 901 L HN 0.155 nan 8.230 nan 0.000 0.501 902 P HA 0.192 nan 4.420 nan 0.000 0.276 902 P C -2.345 174.561 177.300 -0.657 0.000 1.261 902 P CA -1.629 61.339 63.100 -0.221 0.000 0.800 902 P CB 0.217 31.830 31.700 -0.145 0.000 1.066 903 P HA -0.203 nan 4.420 nan 0.000 0.216 903 P C 1.490 178.410 177.300 -0.632 0.000 1.153 903 P CA 1.852 64.362 63.100 -0.983 0.000 0.858 903 P CB -0.218 31.243 31.700 -0.398 0.000 0.789 904 E N -0.800 119.204 120.200 -0.325 0.000 2.268 904 E HA -0.064 4.286 4.350 0.001 0.000 0.195 904 E C 1.995 178.523 176.600 -0.120 0.000 0.995 904 E CA 1.196 57.497 56.400 -0.165 0.000 0.836 904 E CB -1.340 28.299 29.700 -0.101 0.000 0.763 904 E HN 0.147 nan 8.360 nan 0.000 0.491 905 G N -0.004 108.699 108.800 -0.162 0.000 2.650 905 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 905 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 905 G C 0.963 175.940 174.900 0.128 0.000 1.136 905 G CA 0.164 45.248 45.100 -0.026 0.000 0.789 905 G HN 0.348 nan 8.290 nan 0.000 0.536 906 Y N 0.424 120.725 120.300 0.000 0.000 2.200 906 Y HA -0.150 4.400 4.550 0.001 0.000 0.290 906 Y C 2.904 178.804 175.900 0.000 0.000 1.137 906 Y CA 0.334 58.434 58.100 0.001 0.000 1.163 906 Y CB -0.134 38.327 38.460 0.001 0.000 0.988 906 Y HN 0.046 nan 8.280 nan 0.000 0.518 907 V N -0.653 119.353 119.914 0.153 0.000 2.324 907 V HA -0.300 3.820 4.120 0.001 0.000 0.250 907 V C 2.164 178.295 176.094 0.062 0.000 1.060 907 V CA 1.560 63.910 62.300 0.084 0.000 1.042 907 V CB -1.019 30.831 31.823 0.045 0.000 0.650 907 V HN 0.241 nan 8.190 nan 0.000 0.450 908 V N 0.677 120.626 119.914 0.059 0.000 2.307 908 V HA -0.199 3.921 4.120 0.001 0.000 0.245 908 V C 2.559 178.677 176.094 0.040 0.000 1.045 908 V CA 2.172 64.496 62.300 0.041 0.000 1.024 908 V CB -0.349 31.494 31.823 0.033 0.000 0.651 908 V HN 0.575 nan 8.190 nan 0.000 0.449 909 V N -2.280 117.666 119.914 0.054 0.000 2.453 909 V HA -0.109 4.012 4.120 0.001 0.000 0.247 909 V C 2.210 178.318 176.094 0.023 0.000 1.048 909 V CA 1.667 63.989 62.300 0.037 0.000 1.049 909 V CB -0.807 31.040 31.823 0.041 0.000 0.672 909 V HN 0.295 nan 8.190 nan 0.000 0.457 910 V N 0.174 120.107 119.914 0.031 0.000 2.427 910 V HA -0.189 3.931 4.120 0.001 0.000 0.248 910 V C 2.723 178.826 176.094 0.015 0.000 1.051 910 V CA 2.333 64.643 62.300 0.018 0.000 1.048 910 V CB -0.806 31.033 31.823 0.026 0.000 0.666 910 V HN 0.574 nan 8.190 nan 0.000 0.456 911 K N 0.489 120.901 120.400 0.021 0.000 2.097 911 K HA -0.210 4.111 4.320 0.001 0.000 0.206 911 K C 1.882 178.486 176.600 0.008 0.000 1.049 911 K CA 2.048 58.344 56.287 0.014 0.000 0.933 911 K CB -0.190 32.320 32.500 0.016 0.000 0.717 911 K HN 0.608 nan 8.250 nan 0.000 0.442 912 N N -0.163 118.542 118.700 0.008 0.000 2.188 912 N HA -0.131 4.610 4.740 0.001 0.000 0.184 912 N C 1.751 177.259 175.510 -0.004 0.000 1.018 912 N CA 0.996 54.047 53.050 0.002 0.000 0.858 912 N CB 0.032 38.520 38.487 0.003 0.000 0.989 912 N HN -0.088 nan 8.380 nan 0.000 0.426 913 V N 0.906 120.817 119.914 -0.005 0.000 2.255 913 V HA -0.217 3.904 4.120 0.001 0.000 0.247 913 V C 2.464 178.552 176.094 -0.010 0.000 1.051 913 V CA 2.215 64.509 62.300 -0.011 0.000 1.018 913 V CB -1.306 30.510 31.823 -0.012 0.000 0.641 913 V HN 0.458 nan 8.190 nan 0.000 0.445 914 G N -0.517 108.280 108.800 -0.005 0.000 2.446 914 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 914 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 914 G C 1.621 176.519 174.900 -0.005 0.000 1.168 914 G CA 1.132 46.230 45.100 -0.004 0.000 0.771 914 G HN 0.443 nan 8.290 nan 0.000 0.551 915 L N 0.965 122.186 121.223 -0.003 0.000 2.012 915 L HA -0.128 4.212 4.340 0.001 0.000 0.210 915 L C 3.392 180.258 176.870 -0.007 0.000 1.073 915 L CA 1.954 56.792 54.840 -0.003 0.000 0.748 915 L CB -0.837 41.221 42.059 -0.002 0.000 0.891 915 L HN 0.454 nan 8.230 nan 0.000 0.431 916 T N -2.135 112.412 114.554 -0.010 0.000 2.915 916 T HA -0.172 4.178 4.350 0.001 0.000 0.269 916 T C 1.743 176.433 174.700 -0.017 0.000 1.071 916 T CA 0.803 62.894 62.100 -0.016 0.000 1.132 916 T CB -0.353 68.502 68.868 -0.022 0.000 0.878 916 T HN 0.128 nan 8.240 nan 0.000 0.479 917 L N 2.465 123.679 121.223 -0.015 0.000 2.056 917 L HA 0.103 4.443 4.340 0.001 0.000 0.207 917 L C 2.670 179.534 176.870 -0.010 0.000 1.078 917 L CA 1.746 56.577 54.840 -0.015 0.000 0.749 917 L CB -0.678 41.372 42.059 -0.014 0.000 0.901 917 L HN 0.387 nan 8.230 nan 0.000 0.433 918 R N -0.751 119.745 120.500 -0.007 0.000 2.115 918 R HA -0.113 4.227 4.340 0.001 0.000 0.230 918 R C 2.238 178.536 176.300 -0.003 0.000 1.111 918 R CA 1.374 57.471 56.100 -0.004 0.000 0.976 918 R CB -0.710 29.588 30.300 -0.002 0.000 0.870 918 R HN 0.236 nan 8.270 nan 0.000 0.445 919 K N 0.892 121.290 120.400 -0.005 0.000 2.009 919 K HA -0.133 4.187 4.320 0.001 0.000 0.210 919 K C 2.055 178.654 176.600 -0.003 0.000 1.049 919 K CA 1.805 58.090 56.287 -0.003 0.000 0.929 919 K CB -0.301 32.196 32.500 -0.005 0.000 0.714 919 K HN 0.287 nan 8.250 nan 0.000 0.440 920 L N 1.116 122.334 121.223 -0.007 0.000 1.971 920 L HA -0.243 4.097 4.340 0.001 0.000 0.215 920 L C 2.387 179.256 176.870 -0.002 0.000 1.072 920 L CA 1.527 56.363 54.840 -0.007 0.000 0.758 920 L CB -0.292 41.758 42.059 -0.015 0.000 0.889 920 L HN 0.298 nan 8.230 nan 0.000 0.433 921 I N -0.383 120.185 120.570 -0.003 0.000 2.335 921 I HA -0.249 3.921 4.170 0.001 0.000 0.251 921 I C 2.428 178.546 176.117 0.002 0.000 1.129 921 I CA 1.244 62.543 61.300 -0.001 0.000 1.402 921 I CB -0.618 37.381 38.000 -0.002 0.000 1.069 921 I HN 0.410 nan 8.210 nan 0.000 0.424 922 G N 0.154 108.955 108.800 0.002 0.000 2.408 922 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 922 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 922 G C 1.732 176.635 174.900 0.006 0.000 1.150 922 G CA 0.958 46.060 45.100 0.003 0.000 0.776 922 G HN 0.521 nan 8.290 nan 0.000 0.542 923 S N -0.081 115.624 115.700 0.007 0.000 2.461 923 S HA 0.059 4.530 4.470 0.001 0.000 0.228 923 S C 2.153 176.761 174.600 0.013 0.000 1.005 923 S CA 0.917 59.124 58.200 0.011 0.000 0.942 923 S CB 0.134 63.343 63.200 0.015 0.000 0.776 923 S HN 0.084 nan 8.310 nan 0.000 0.514 924 V N 2.473 122.394 119.914 0.011 0.000 2.407 924 V HA -0.087 4.034 4.120 0.001 0.000 0.245 924 V C 2.326 178.426 176.094 0.009 0.000 1.041 924 V CA 1.865 64.172 62.300 0.012 0.000 1.040 924 V CB -0.749 31.079 31.823 0.009 0.000 0.671 924 V HN 0.362 nan 8.190 nan 0.000 0.455 925 D N 0.258 120.662 120.400 0.007 0.000 2.149 925 D HA -0.168 4.473 4.640 0.001 0.000 0.198 925 D C 1.873 178.178 176.300 0.007 0.000 0.990 925 D CA 1.252 55.256 54.000 0.006 0.000 0.839 925 D CB -0.324 40.478 40.800 0.004 0.000 0.948 925 D HN 0.361 nan 8.370 nan 0.000 0.460 926 D N -0.456 119.948 120.400 0.008 0.000 2.218 926 D HA -0.098 4.542 4.640 0.001 0.000 0.204 926 D C 1.983 178.289 176.300 0.009 0.000 0.976 926 D CA 0.402 54.407 54.000 0.008 0.000 0.853 926 D CB 0.044 40.849 40.800 0.009 0.000 0.939 926 D HN 0.178 nan 8.370 nan 0.000 0.481 927 L N -0.131 121.099 121.223 0.011 0.000 2.221 927 L HA -0.010 4.331 4.340 0.001 0.000 0.202 927 L C 2.016 178.892 176.870 0.011 0.000 1.074 927 L CA 0.287 55.135 54.840 0.013 0.000 0.795 927 L CB -0.314 41.755 42.059 0.016 0.000 0.960 927 L HN -0.007 nan 8.230 nan 0.000 0.458 928 L N 0.671 121.900 121.223 0.010 0.000 2.113 928 L HA -0.246 4.095 4.340 0.001 0.000 0.221 928 L C -0.292 176.582 176.870 0.007 0.000 1.084 928 L CA 2.454 57.299 54.840 0.008 0.000 0.787 928 L CB -2.417 39.646 42.059 0.007 0.000 0.893 928 L HN 0.205 nan 8.230 nan 0.000 0.440 929 P HA -0.146 nan 4.420 nan 0.000 0.208 929 P C 0.805 178.109 177.300 0.007 0.000 1.180 929 P CA 1.707 64.811 63.100 0.006 0.000 0.935 929 P CB -0.448 31.255 31.700 0.006 0.000 0.785 930 S N 1.299 117.004 115.700 0.009 0.000 4.027 930 S HA 0.347 4.817 4.470 0.001 0.000 0.188 930 S C 0.442 175.048 174.600 0.010 0.000 1.230 930 S CA -0.377 57.829 58.200 0.010 0.000 0.920 930 S CB -1.913 61.294 63.200 0.012 0.000 1.577 930 S HN 0.229 nan 8.310 nan 0.000 0.445 931 L N -3.160 118.067 121.223 0.008 0.000 2.845 931 L HA 0.660 5.000 4.340 0.001 0.000 0.256 931 L C -3.233 173.639 176.870 0.005 0.000 0.968 931 L CA -1.794 53.050 54.840 0.007 0.000 0.944 931 L CB 0.245 42.309 42.059 0.009 0.000 1.494 931 L HN -0.059 nan 8.230 nan 0.000 0.419 932 P HA 0.089 nan 4.420 nan 0.000 0.266 932 P C 0.587 177.889 177.300 0.002 0.000 1.195 932 P CA 0.425 63.526 63.100 0.002 0.000 0.768 932 P CB 1.179 32.879 31.700 0.001 0.000 0.838 933 S N 0.568 116.270 115.700 0.002 0.000 2.481 933 S HA -0.110 4.361 4.470 0.001 0.000 0.231 933 S C 1.904 176.505 174.600 0.002 0.000 0.996 933 S CA 1.083 59.284 58.200 0.002 0.000 0.942 933 S CB -0.653 62.548 63.200 0.002 0.000 0.768 933 S HN 0.496 nan 8.310 nan 0.000 0.520 934 S N 0.513 116.213 115.700 0.001 0.000 2.461 934 S HA 0.084 4.555 4.470 0.001 0.000 0.228 934 S C 1.836 176.437 174.600 0.002 0.000 1.005 934 S CA 1.014 59.215 58.200 0.001 0.000 0.942 934 S CB -0.499 62.701 63.200 0.001 0.000 0.776 934 S HN 0.592 nan 8.310 nan 0.000 0.514 935 S N 1.207 116.908 115.700 0.002 0.000 2.404 935 S HA 0.191 4.662 4.470 0.001 0.000 0.223 935 S C 1.789 176.391 174.600 0.004 0.000 1.040 935 S CA -0.011 58.191 58.200 0.003 0.000 0.957 935 S CB -0.183 63.020 63.200 0.004 0.000 0.826 935 S HN 0.492 nan 8.310 nan 0.000 0.491 936 R N 0.896 121.398 120.500 0.004 0.000 2.228 936 R HA -0.142 4.198 4.340 0.001 0.000 0.259 936 R C 1.972 178.274 176.300 0.003 0.000 1.183 936 R CA 1.777 57.880 56.100 0.004 0.000 1.002 936 R CB -0.804 29.498 30.300 0.004 0.000 0.879 936 R HN 0.359 nan 8.270 nan 0.000 0.467 937 T N 0.585 115.141 114.554 0.003 0.000 2.814 937 T HA -0.103 4.247 4.350 0.001 0.000 0.254 937 T C 1.635 176.336 174.700 0.002 0.000 1.037 937 T CA 1.434 63.535 62.100 0.002 0.000 1.143 937 T CB -0.025 68.844 68.868 0.002 0.000 0.866 937 T HN 0.543 nan 8.240 nan 0.000 0.431 938 E N 0.885 121.086 120.200 0.002 0.000 2.347 938 E HA 0.054 4.404 4.350 0.001 0.000 0.196 938 E C 1.896 178.498 176.600 0.002 0.000 1.008 938 E CA 0.601 57.002 56.400 0.002 0.000 0.852 938 E CB -0.470 29.231 29.700 0.002 0.000 0.783 938 E HN 0.446 nan 8.360 nan 0.000 0.505 939 I N 1.296 121.868 120.570 0.003 0.000 2.141 939 I HA -0.203 3.967 4.170 0.001 0.000 0.236 939 I C 2.294 178.412 176.117 0.002 0.000 1.071 939 I CA 1.364 62.666 61.300 0.003 0.000 1.345 939 I CB -0.170 37.833 38.000 0.005 0.000 1.066 939 I HN 0.104 nan 8.210 nan 0.000 0.406 940 E N 0.656 120.858 120.200 0.002 0.000 2.273 940 E HA -0.208 4.142 4.350 0.001 0.000 0.198 940 E C 2.079 178.679 176.600 0.001 0.000 1.002 940 E CA 1.067 57.468 56.400 0.002 0.000 0.828 940 E CB -0.248 29.453 29.700 0.002 0.000 0.747 940 E HN 0.623 nan 8.360 nan 0.000 0.491 941 G N 0.475 109.275 108.800 0.001 0.000 2.453 941 G HA2 -0.322 3.638 3.960 0.001 0.000 0.215 941 G HA3 -0.322 3.638 3.960 0.001 0.000 0.215 941 G C 1.754 176.654 174.900 -0.001 0.000 1.201 941 G CA 1.529 46.630 45.100 0.000 0.000 0.784 941 G HN 0.432 nan 8.290 nan 0.000 0.545 942 T N -1.864 112.689 114.554 -0.001 0.000 3.023 942 T HA 0.005 4.356 4.350 0.001 0.000 0.266 942 T C 2.206 176.903 174.700 -0.004 0.000 1.093 942 T CA 1.515 63.613 62.100 -0.003 0.000 1.129 942 T CB -0.126 68.740 68.868 -0.005 0.000 0.899 942 T HN 0.355 nan 8.240 nan 0.000 0.491 943 Q N 0.882 120.681 119.800 -0.003 0.000 2.061 943 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 943 Q C 2.383 178.381 176.000 -0.003 0.000 0.984 943 Q CA 1.664 57.465 55.803 -0.003 0.000 0.846 943 Q CB -0.148 28.590 28.738 -0.001 0.000 0.902 943 Q HN 0.564 nan 8.270 nan 0.000 0.421 944 K N -0.212 120.187 120.400 -0.002 0.000 2.032 944 K HA -0.185 4.136 4.320 0.001 0.000 0.209 944 K C 1.897 178.496 176.600 -0.002 0.000 1.048 944 K CA 1.074 57.360 56.287 -0.001 0.000 0.927 944 K CB -0.203 32.297 32.500 -0.001 0.000 0.712 944 K HN 0.127 nan 8.250 nan 0.000 0.441 945 L N 1.238 122.459 121.223 -0.003 0.000 2.131 945 L HA -0.112 4.228 4.340 0.001 0.000 0.210 945 L C 1.714 178.581 176.870 -0.006 0.000 1.092 945 L CA 1.533 56.371 54.840 -0.004 0.000 0.759 945 L CB -0.443 41.613 42.059 -0.004 0.000 0.903 945 L HN 0.252 nan 8.230 nan 0.000 0.435 946 L N -1.095 120.124 121.223 -0.007 0.000 2.156 946 L HA -0.172 4.169 4.340 0.001 0.000 0.208 946 L C 2.234 179.099 176.870 -0.008 0.000 1.095 946 L CA 1.065 55.899 54.840 -0.010 0.000 0.770 946 L CB -0.485 41.566 42.059 -0.012 0.000 0.914 946 L HN 0.407 nan 8.230 nan 0.000 0.439 947 N N 0.320 119.017 118.700 -0.005 0.000 2.058 947 N HA -0.255 4.486 4.740 0.001 0.000 0.191 947 N C 1.799 177.307 175.510 -0.003 0.000 1.037 947 N CA 1.257 54.305 53.050 -0.003 0.000 0.848 947 N CB -0.068 38.417 38.487 -0.002 0.000 1.021 947 N HN 0.239 nan 8.380 nan 0.000 0.422 948 K N 1.354 121.753 120.400 -0.002 0.000 2.160 948 K HA -0.184 4.136 4.320 0.001 0.000 0.206 948 K C 1.018 177.617 176.600 -0.002 0.000 1.047 948 K CA 1.678 57.965 56.287 -0.001 0.000 0.930 948 K CB 0.092 32.592 32.500 -0.001 0.000 0.720 948 K HN 0.046 nan 8.250 nan 0.000 0.450 949 D N 0.211 120.609 120.400 -0.004 0.000 2.149 949 D HA -0.111 4.530 4.640 0.001 0.000 0.201 949 D C 1.682 177.979 176.300 -0.005 0.000 0.972 949 D CA 0.681 54.678 54.000 -0.005 0.000 0.835 949 D CB -0.046 40.748 40.800 -0.010 0.000 0.966 949 D HN 0.171 nan 8.370 nan 0.000 0.476 950 L N 0.755 121.975 121.223 -0.005 0.000 2.072 950 L HA 0.107 4.447 4.340 0.001 0.000 0.205 950 L C 2.080 178.949 176.870 -0.001 0.000 1.079 950 L CA 1.364 56.202 54.840 -0.004 0.000 0.752 950 L CB -0.991 41.065 42.059 -0.004 0.000 0.906 950 L HN -0.036 nan 8.230 nan 0.000 0.436 951 A N -0.368 122.452 122.820 -0.000 0.000 1.884 951 A HA -0.296 4.024 4.320 0.001 0.000 0.219 951 A C 2.146 179.732 177.584 0.002 0.000 1.197 951 A CA 2.313 54.351 52.037 0.002 0.000 0.637 951 A CB -0.728 18.273 19.000 0.002 0.000 0.827 951 A HN 0.642 nan 8.150 nan 0.000 0.450 952 E N -0.997 119.204 120.200 0.001 0.000 2.107 952 E HA -0.131 4.220 4.350 0.001 0.000 0.191 952 E C 2.013 178.612 176.600 -0.001 0.000 0.982 952 E CA 1.060 57.460 56.400 0.001 0.000 0.809 952 E CB -0.284 29.417 29.700 0.001 0.000 0.756 952 E HN 0.538 nan 8.360 nan 0.000 0.459 953 L N 1.345 122.566 121.223 -0.003 0.000 2.046 953 L HA -0.162 4.178 4.340 0.001 0.000 0.208 953 L C 2.106 178.974 176.870 -0.003 0.000 1.077 953 L CA 1.408 56.244 54.840 -0.007 0.000 0.747 953 L CB -0.178 41.876 42.059 -0.009 0.000 0.896 953 L HN 0.060 nan 8.230 nan 0.000 0.432 954 I N -0.314 120.258 120.570 0.003 0.000 2.113 954 I HA -0.331 3.839 4.170 0.001 0.000 0.238 954 I C 2.442 178.568 176.117 0.014 0.000 1.070 954 I CA 1.834 63.141 61.300 0.011 0.000 1.332 954 I CB -0.621 37.386 38.000 0.011 0.000 1.044 954 I HN 0.444 nan 8.210 nan 0.000 0.402 955 N N 1.059 119.765 118.700 0.010 0.000 2.223 955 N HA -0.212 4.529 4.740 0.001 0.000 0.185 955 N C 1.786 177.303 175.510 0.012 0.000 1.016 955 N CA 1.389 54.446 53.050 0.012 0.000 0.863 955 N CB 0.107 38.599 38.487 0.008 0.000 0.983 955 N HN 0.283 nan 8.380 nan 0.000 0.429 956 K N 0.229 120.632 120.400 0.004 0.000 2.217 956 K HA -0.001 4.319 4.320 0.001 0.000 0.202 956 K C 1.981 178.581 176.600 -0.000 0.000 1.051 956 K CA 0.579 56.864 56.287 -0.002 0.000 0.952 956 K CB -0.040 32.452 32.500 -0.014 0.000 0.736 956 K HN 0.204 nan 8.250 nan 0.000 0.453 957 M N 0.207 119.811 119.600 0.007 0.000 2.193 957 M HA -0.074 4.407 4.480 0.001 0.000 0.265 957 M C 1.685 178.039 176.300 0.090 0.000 1.071 957 M CA 1.554 56.871 55.300 0.029 0.000 1.140 957 M CB -0.036 32.583 32.600 0.032 0.000 1.369 957 M HN -0.118 nan 8.290 nan 0.000 0.423 958 R N 0.575 121.112 120.500 0.062 0.000 2.083 958 R HA -0.030 4.311 4.340 0.001 0.000 0.237 958 R C 2.231 178.566 176.300 0.058 0.000 1.137 958 R CA 1.571 57.707 56.100 0.060 0.000 0.951 958 R CB -1.008 29.314 30.300 0.037 0.000 0.851 958 R HN 0.420 nan 8.270 nan 0.000 0.434 959 L N -0.507 120.742 121.223 0.044 0.000 1.990 959 L HA -0.256 4.085 4.340 0.001 0.000 0.213 959 L C 2.435 179.341 176.870 0.059 0.000 1.072 959 L CA 1.681 56.544 54.840 0.039 0.000 0.755 959 L CB -0.708 41.366 42.059 0.024 0.000 0.889 959 L HN 0.305 nan 8.230 nan 0.000 0.432 960 A N -0.849 122.015 122.820 0.073 0.000 1.917 960 A HA -0.297 4.024 4.320 0.001 0.000 0.219 960 A C 2.205 179.912 177.584 0.205 0.000 1.182 960 A CA 1.924 54.033 52.037 0.120 0.000 0.633 960 A CB -0.560 18.481 19.000 0.069 0.000 0.819 960 A HN 0.531 nan 8.150 nan 0.000 0.448 961 Q N -1.681 118.241 119.800 0.204 0.000 2.084 961 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 961 Q C 2.215 178.247 176.000 0.055 0.000 0.978 961 Q CA 1.740 57.618 55.803 0.125 0.000 0.844 961 Q CB -0.102 28.691 28.738 0.091 0.000 0.898 961 Q HN 0.735 nan 8.270 nan 0.000 0.426 962 Q N 0.044 119.875 119.800 0.052 0.000 2.432 962 Q HA -0.004 4.337 4.340 0.001 0.000 0.205 962 Q C -0.044 175.974 176.000 0.029 0.000 0.945 962 Q CA 0.745 56.566 55.803 0.030 0.000 0.924 962 Q CB 0.484 29.238 28.738 0.026 0.000 1.016 962 Q HN 0.218 nan 8.270 nan 0.000 0.503 963 N N -0.591 118.135 118.700 0.043 0.000 2.416 963 N HA 0.326 5.066 4.740 0.001 0.000 0.267 963 N C -1.325 174.214 175.510 0.048 0.000 1.294 963 N CA -0.057 53.016 53.050 0.038 0.000 0.891 963 N CB 1.134 39.641 38.487 0.034 0.000 1.238 963 N HN 0.109 nan 8.380 nan 0.000 0.508 964 A N 0.332 123.182 122.820 0.051 0.000 2.445 964 A HA 0.386 4.706 4.320 0.001 0.000 0.242 964 A C 1.570 179.170 177.584 0.026 0.000 1.075 964 A CA 0.261 52.326 52.037 0.047 0.000 0.777 964 A CB 0.087 19.101 19.000 0.024 0.000 1.013 964 A HN 0.911 nan 8.150 nan 0.000 0.493 965 V N -0.813 119.115 119.914 0.023 0.000 2.070 965 V HA -0.274 3.846 4.120 0.001 0.000 0.100 965 V C 0.501 176.603 176.094 0.013 0.000 0.533 965 V CA 2.924 65.233 62.300 0.015 0.000 1.406 965 V CB -3.040 28.787 31.823 0.007 0.000 1.610 965 V HN 2.391 nan 8.190 nan 0.000 0.921 966 T N -3.222 111.341 114.554 0.016 0.000 2.864 966 T HA 0.706 5.057 4.350 0.001 0.000 0.276 966 T C 1.063 175.771 174.700 0.013 0.000 1.006 966 T CA 0.500 62.607 62.100 0.013 0.000 0.970 966 T CB 1.550 70.425 68.868 0.013 0.000 1.420 966 T HN 0.667 nan 8.240 nan 0.000 0.601 967 S N 0.776 116.482 115.700 0.010 0.000 2.353 967 S HA -0.067 4.403 4.470 0.001 0.000 0.222 967 S C 1.511 176.116 174.600 0.009 0.000 1.035 967 S CA 1.775 59.980 58.200 0.008 0.000 1.025 967 S CB -0.814 62.390 63.200 0.006 0.000 0.902 967 S HN 0.713 nan 8.310 nan 0.000 0.440 968 L N 0.907 122.136 121.223 0.011 0.000 2.851 968 L HA 0.505 4.845 4.340 0.001 0.000 0.237 968 L C 1.557 178.437 176.870 0.016 0.000 1.257 968 L CA -0.052 54.794 54.840 0.010 0.000 1.061 968 L CB -0.550 41.514 42.059 0.008 0.000 1.372 968 L HN 0.032 nan 8.230 nan 0.000 0.493 969 S N 0.781 116.494 115.700 0.021 0.000 2.359 969 S HA -0.226 4.245 4.470 0.001 0.000 0.223 969 S C 1.954 176.572 174.600 0.030 0.000 1.039 969 S CA 2.057 60.277 58.200 0.033 0.000 1.042 969 S CB 0.120 63.340 63.200 0.033 0.000 0.915 969 S HN 0.644 nan 8.310 nan 0.000 0.439 970 E N 0.564 120.775 120.200 0.018 0.000 2.112 970 E HA 0.038 4.389 4.350 0.001 0.000 0.190 970 E C 1.988 178.586 176.600 -0.003 0.000 0.979 970 E CA 0.918 57.323 56.400 0.008 0.000 0.814 970 E CB -0.357 29.346 29.700 0.006 0.000 0.762 970 E HN 0.516 nan 8.360 nan 0.000 0.460 971 E N -0.268 119.932 120.200 -0.001 0.000 2.153 971 E HA -0.130 4.221 4.350 0.001 0.000 0.194 971 E C 1.556 178.150 176.600 -0.010 0.000 0.988 971 E CA 1.020 57.416 56.400 -0.006 0.000 0.811 971 E CB -0.443 29.255 29.700 -0.002 0.000 0.746 971 E HN 0.249 nan 8.360 nan 0.000 0.466 972 C N 0.512 119.810 119.300 -0.005 0.000 2.467 972 C HA 0.079 4.540 4.460 0.001 0.000 0.279 972 C C 2.293 177.261 174.990 -0.036 0.000 1.347 972 C CA 0.591 59.604 59.018 -0.009 0.000 1.748 972 C CB -0.526 27.221 27.740 0.010 0.000 1.977 972 C HN 0.424 nan 8.230 nan 0.000 0.501 973 K N 0.518 120.890 120.400 -0.046 0.000 2.155 973 K HA -0.079 4.242 4.320 0.001 0.000 0.203 973 K C 2.221 178.775 176.600 -0.077 0.000 1.052 973 K CA 0.888 57.118 56.287 -0.094 0.000 0.948 973 K CB -0.216 32.232 32.500 -0.086 0.000 0.728 973 K HN 0.452 nan 8.250 nan 0.000 0.448 974 R N 0.775 121.246 120.500 -0.048 0.000 2.120 974 R HA -0.101 4.240 4.340 0.001 0.000 0.234 974 R C 2.295 178.571 176.300 -0.040 0.000 1.123 974 R CA 1.135 57.210 56.100 -0.042 0.000 0.975 974 R CB 0.101 30.382 30.300 -0.031 0.000 0.866 974 R HN 0.189 nan 8.270 nan 0.000 0.446 975 Q N -0.271 119.508 119.800 -0.036 0.000 2.172 975 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 975 Q C 2.037 178.017 176.000 -0.033 0.000 0.964 975 Q CA 1.146 56.932 55.803 -0.028 0.000 0.855 975 Q CB 0.013 28.739 28.738 -0.020 0.000 0.918 975 Q HN 0.426 nan 8.270 nan 0.000 0.444 976 M N 0.115 119.681 119.600 -0.056 0.000 2.067 976 M HA -0.157 4.323 4.480 0.001 0.000 0.260 976 M C 2.219 178.488 176.300 -0.051 0.000 1.069 976 M CA 1.338 56.596 55.300 -0.071 0.000 1.117 976 M CB -0.343 32.174 32.600 -0.139 0.000 1.334 976 M HN 0.160 nan 8.290 nan 0.000 0.407 977 L N -0.720 120.470 121.223 -0.055 0.000 2.042 977 L HA -0.230 4.111 4.340 0.001 0.000 0.210 977 L C 2.456 179.331 176.870 0.009 0.000 1.076 977 L CA 1.501 56.324 54.840 -0.028 0.000 0.749 977 L CB -1.381 40.653 42.059 -0.041 0.000 0.893 977 L HN 0.373 nan 8.230 nan 0.000 0.432 978 T N 0.130 114.681 114.554 -0.005 0.000 2.652 978 T HA -0.210 4.140 4.350 0.001 0.000 0.267 978 T C 2.054 176.787 174.700 0.055 0.000 1.039 978 T CA 1.484 63.595 62.100 0.018 0.000 1.153 978 T CB -0.366 68.501 68.868 -0.003 0.000 0.863 978 T HN 0.459 nan 8.240 nan 0.000 0.428 979 A N 2.039 124.872 122.820 0.022 0.000 1.902 979 A HA -0.123 4.198 4.320 0.001 0.000 0.217 979 A C 2.625 180.221 177.584 0.019 0.000 1.181 979 A CA 2.258 54.305 52.037 0.017 0.000 0.623 979 A CB -0.933 18.066 19.000 -0.001 0.000 0.818 979 A HN 0.620 nan 8.150 nan 0.000 0.443 980 S N -0.820 114.891 115.700 0.018 0.000 2.368 980 S HA -0.236 4.235 4.470 0.001 0.000 0.224 980 S C 1.880 176.491 174.600 0.019 0.000 1.029 980 S CA 1.471 59.676 58.200 0.008 0.000 0.988 980 S CB -0.894 62.306 63.200 -0.000 0.000 0.838 980 S HN 0.784 nan 8.310 nan 0.000 0.462 981 H N 2.005 121.059 119.070 -0.027 0.000 2.319 981 H HA -0.102 4.454 4.556 0.000 0.000 0.299 981 H C 2.402 177.718 175.328 -0.019 0.000 1.092 981 H CA 2.547 58.581 56.048 -0.023 0.000 1.302 981 H CB -0.726 29.023 29.762 -0.022 0.000 1.373 981 H HN 0.552 nan 8.280 nan 0.000 0.497 982 T N -0.792 113.797 114.554 0.058 0.000 2.995 982 T HA -0.112 4.238 4.350 0.001 0.000 0.269 982 T C 2.028 176.693 174.700 -0.059 0.000 1.091 982 T CA 1.019 63.122 62.100 0.005 0.000 1.128 982 T CB -0.456 68.447 68.868 0.058 0.000 0.891 982 T HN 0.265 nan 8.240 nan 0.000 0.492 983 L N 1.769 122.961 121.223 -0.051 0.000 2.056 983 L HA 0.300 4.640 4.340 0.001 0.000 0.207 983 L C 2.741 179.559 176.870 -0.087 0.000 1.078 983 L CA 1.940 56.748 54.840 -0.054 0.000 0.749 983 L CB -1.673 40.365 42.059 -0.036 0.000 0.901 983 L HN 0.355 nan 8.230 nan 0.000 0.433 984 A N -0.845 121.895 122.820 -0.134 0.000 1.877 984 A HA -0.148 4.172 4.320 0.001 0.000 0.216 984 A C 2.301 179.783 177.584 -0.169 0.000 1.186 984 A CA 2.080 54.023 52.037 -0.157 0.000 0.620 984 A CB -1.183 17.700 19.000 -0.195 0.000 0.822 984 A HN 0.300 nan 8.150 nan 0.000 0.443 985 V N 0.707 120.478 119.914 -0.238 0.000 2.332 985 V HA -0.286 3.835 4.120 0.001 0.000 0.248 985 V C 2.188 178.231 176.094 -0.085 0.000 1.055 985 V CA 2.478 64.680 62.300 -0.165 0.000 1.038 985 V CB -0.869 30.856 31.823 -0.164 0.000 0.651 985 V HN 0.512 nan 8.190 nan 0.000 0.450 986 D N 0.202 120.559 120.400 -0.071 0.000 2.117 986 D HA -0.082 4.558 4.640 0.001 0.000 0.198 986 D C 2.238 178.514 176.300 -0.039 0.000 0.982 986 D CA 1.548 55.522 54.000 -0.042 0.000 0.828 986 D CB -0.423 40.358 40.800 -0.033 0.000 0.967 986 D HN 0.424 nan 8.370 nan 0.000 0.464 987 A N 0.888 123.678 122.820 -0.050 0.000 1.940 987 A HA -0.210 4.111 4.320 0.001 0.000 0.219 987 A C 2.084 179.643 177.584 -0.041 0.000 1.176 987 A CA 1.353 53.363 52.037 -0.045 0.000 0.631 987 A CB -0.339 18.627 19.000 -0.056 0.000 0.814 987 A HN -0.006 nan 8.150 nan 0.000 0.446 988 K N 0.191 120.560 120.400 -0.050 0.000 2.026 988 K HA -0.123 4.198 4.320 0.001 0.000 0.208 988 K C 1.668 178.258 176.600 -0.016 0.000 1.048 988 K CA 1.865 58.130 56.287 -0.036 0.000 0.929 988 K CB -0.590 31.884 32.500 -0.043 0.000 0.713 988 K HN 0.689 nan 8.250 nan 0.000 0.439 989 N N 0.859 119.548 118.700 -0.018 0.000 2.289 989 N HA -0.186 4.555 4.740 0.001 0.000 0.184 989 N C 1.624 177.133 175.510 -0.002 0.000 1.016 989 N CA 0.522 53.567 53.050 -0.008 0.000 0.872 989 N CB -0.057 38.425 38.487 -0.009 0.000 0.973 989 N HN 0.011 nan 8.380 nan 0.000 0.433 990 L N 0.831 122.050 121.223 -0.006 0.000 2.027 990 L HA -0.043 4.298 4.340 0.001 0.000 0.206 990 L C 1.916 178.792 176.870 0.010 0.000 1.074 990 L CA 1.299 56.139 54.840 -0.000 0.000 0.745 990 L CB -0.729 41.327 42.059 -0.005 0.000 0.898 990 L HN 0.163 nan 8.230 nan 0.000 0.433 991 L N -0.408 120.823 121.223 0.013 0.000 2.042 991 L HA -0.214 4.126 4.340 0.001 0.000 0.210 991 L C 2.077 178.972 176.870 0.041 0.000 1.076 991 L CA 1.953 56.815 54.840 0.037 0.000 0.749 991 L CB -0.952 41.134 42.059 0.045 0.000 0.893 991 L HN 0.323 nan 8.230 nan 0.000 0.432 992 D N 0.080 120.497 120.400 0.029 0.000 2.092 992 D HA -0.207 4.434 4.640 0.001 0.000 0.193 992 D C 2.205 178.517 176.300 0.020 0.000 0.994 992 D CA 1.752 55.768 54.000 0.026 0.000 0.828 992 D CB -0.370 40.441 40.800 0.017 0.000 0.963 992 D HN 0.513 nan 8.370 nan 0.000 0.450 993 A N 0.738 123.566 122.820 0.015 0.000 1.908 993 A HA -0.161 4.160 4.320 0.001 0.000 0.218 993 A C 2.586 180.179 177.584 0.014 0.000 1.181 993 A CA 1.455 53.499 52.037 0.011 0.000 0.627 993 A CB -0.817 18.187 19.000 0.008 0.000 0.818 993 A HN 0.159 nan 8.150 nan 0.000 0.445 994 V N 0.541 120.467 119.914 0.019 0.000 2.343 994 V HA -0.260 3.861 4.120 0.001 0.000 0.247 994 V C 2.221 178.330 176.094 0.024 0.000 1.051 994 V CA 2.312 64.626 62.300 0.023 0.000 1.036 994 V CB -0.834 31.007 31.823 0.031 0.000 0.654 994 V HN 0.501 nan 8.190 nan 0.000 0.451 995 D N -0.486 119.931 120.400 0.028 0.000 2.078 995 D HA -0.212 4.428 4.640 0.001 0.000 0.193 995 D C 2.191 178.498 176.300 0.011 0.000 0.990 995 D CA 1.572 55.585 54.000 0.022 0.000 0.827 995 D CB -0.396 40.421 40.800 0.027 0.000 0.975 995 D HN 0.456 nan 8.370 nan 0.000 0.451 996 Q N 0.212 120.018 119.800 0.010 0.000 2.133 996 Q HA -0.223 4.117 4.340 0.001 0.000 0.208 996 Q C 2.005 178.007 176.000 0.002 0.000 0.991 996 Q CA 1.862 57.667 55.803 0.004 0.000 0.867 996 Q CB -0.105 28.635 28.738 0.004 0.000 0.911 996 Q HN 0.228 nan 8.270 nan 0.000 0.417 997 A N 0.838 123.661 122.820 0.006 0.000 1.902 997 A HA -0.203 4.117 4.320 0.001 0.000 0.217 997 A C 1.968 179.555 177.584 0.004 0.000 1.181 997 A CA 1.663 53.703 52.037 0.005 0.000 0.623 997 A CB -0.356 18.649 19.000 0.008 0.000 0.818 997 A HN 0.326 nan 8.150 nan 0.000 0.443 998 K N -0.452 119.953 120.400 0.008 0.000 2.026 998 K HA -0.087 4.233 4.320 0.001 0.000 0.208 998 K C 1.926 178.523 176.600 -0.006 0.000 1.048 998 K CA 1.444 57.736 56.287 0.008 0.000 0.929 998 K CB -0.462 32.048 32.500 0.018 0.000 0.713 998 K HN 0.288 nan 8.250 nan 0.000 0.439 999 V N 2.013 121.919 119.914 -0.013 0.000 2.219 999 V HA -0.279 3.842 4.120 0.001 0.000 0.248 999 V C 2.233 178.313 176.094 -0.024 0.000 1.053 999 V CA 1.812 64.096 62.300 -0.026 0.000 1.009 999 V CB -0.454 31.356 31.823 -0.022 0.000 0.636 999 V HN 0.306 nan 8.190 nan 0.000 0.445 1000 L N -0.101 121.113 121.223 -0.015 0.000 2.351 1000 L HA -0.139 4.202 4.340 0.001 0.000 0.220 1000 L C 1.786 178.649 176.870 -0.012 0.000 1.127 1000 L CA 1.252 56.084 54.840 -0.012 0.000 0.786 1000 L CB -0.437 41.617 42.059 -0.007 0.000 0.914 1000 L HN 0.405 nan 8.230 nan 0.000 0.443 1001 A N -0.844 121.970 122.820 -0.011 0.000 2.713 1001 A HA 0.198 4.518 4.320 0.001 0.000 0.296 1001 A C 0.425 178.001 177.584 -0.013 0.000 1.255 1001 A CA -0.446 51.586 52.037 -0.008 0.000 0.955 1001 A CB -0.218 18.782 19.000 0.000 0.000 1.149 1001 A HN 0.454 nan 8.150 nan 0.000 0.538 1002 N N -0.998 117.684 118.700 -0.030 0.000 2.710 1002 N HA -0.183 4.557 4.740 0.001 0.000 0.249 1002 N C 0.281 175.760 175.510 -0.051 0.000 1.059 1002 N CA 0.975 53.995 53.050 -0.051 0.000 0.720 1002 N CB -0.980 37.484 38.487 -0.037 0.000 0.983 1002 N HN 0.439 nan 8.380 nan 0.000 0.544 1003 L N -1.107 120.096 121.223 -0.032 0.000 2.672 1003 L HA 0.420 4.760 4.340 0.001 0.000 0.236 1003 L C 0.979 177.889 176.870 0.066 0.000 1.092 1003 L CA 0.519 55.376 54.840 0.028 0.000 0.887 1003 L CB 0.104 42.183 42.059 0.034 0.000 1.168 1003 L HN 0.279 nan 8.230 nan 0.000 0.502 1004 A N -1.165 121.634 122.820 -0.034 0.000 2.304 1004 A HA 0.577 4.897 4.320 0.001 0.000 0.301 1004 A C -0.705 176.767 177.584 -0.186 0.000 1.132 1004 A CA -0.256 51.773 52.037 -0.013 0.000 0.819 1004 A CB 0.226 19.210 19.000 -0.028 0.000 1.094 1004 A HN 0.363 nan 8.150 nan 0.000 0.492 1005 H N 1.284 120.339 119.070 -0.026 0.000 2.768 1005 H HA 0.439 4.994 4.556 -0.001 0.000 0.371 1005 H C -2.587 172.720 175.328 -0.035 0.000 1.151 1005 H CA -1.397 54.636 56.048 -0.026 0.000 1.165 1005 H CB 2.247 31.994 29.762 -0.025 0.000 1.722 1005 H HN 0.552 nan 8.280 nan 0.000 0.543 1006 P HA 0.162 nan 4.420 nan 0.000 0.276 1006 P C -2.694 174.615 177.300 0.015 0.000 1.244 1006 P CA -1.626 61.485 63.100 0.019 0.000 0.801 1006 P CB -0.001 31.703 31.700 0.007 0.000 1.006 1007 P HA -0.048 nan 4.420 nan 0.000 0.264 1007 P C -1.579 175.713 177.300 -0.013 0.000 1.179 1007 P CA 0.604 63.688 63.100 -0.026 0.000 0.763 1007 P CB 0.332 32.013 31.700 -0.032 0.000 0.806 1008 A N 0.000 122.809 122.820 -0.019 0.000 2.254 1008 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1008 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1008 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 1008 A HN 0.000 nan 8.150 nan 0.000 0.486