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_B DATA FIRST_RESID 867 DATA SEQUENCE IQPTANLDRT DDLVYLNVME LVRAVLELKN ELAQLPPEGY VVVVKNVGLT DATA SEQUENCE LRKLIGSVDD LLPSLPSSSR TEIEGTQKLL NKDLAELINK MRLAQQNAVT DATA SEQUENCE SLSEECKRQM LTASHTLAVD AKNLLDAVDQ AKVLANLAHP P 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 867 I HA 0.000 nan 4.170 nan 0.000 0.288 867 I C 0.000 176.123 176.117 0.011 0.000 1.063 867 I CA 0.000 61.305 61.300 0.008 0.000 1.566 867 I CB 0.000 38.002 38.000 0.003 0.000 1.214 868 Q N 3.573 123.379 119.800 0.010 0.000 2.249 868 Q HA 0.730 5.071 4.340 0.001 0.000 0.226 868 Q C -2.422 173.586 176.000 0.014 0.000 0.983 868 Q CA -1.374 54.435 55.803 0.011 0.000 0.930 868 Q CB 0.591 29.335 28.738 0.009 0.000 1.193 868 Q HN 0.506 nan 8.270 nan 0.000 0.508 869 P HA -0.047 nan 4.420 nan 0.000 0.263 869 P C -0.594 176.721 177.300 0.024 0.000 1.168 869 P CA 0.601 63.713 63.100 0.019 0.000 0.759 869 P CB 0.170 31.879 31.700 0.015 0.000 0.782 870 T N -0.093 114.482 114.554 0.036 0.000 2.913 870 T HA 0.497 4.848 4.350 0.001 0.000 0.297 870 T C 0.403 175.124 174.700 0.035 0.000 1.029 870 T CA -0.858 61.272 62.100 0.050 0.000 1.104 870 T CB 0.574 69.500 68.868 0.096 0.000 0.964 870 T HN 0.472 nan 8.240 nan 0.000 0.532 871 A N 2.937 125.773 122.820 0.027 0.000 2.561 871 A HA 0.191 4.512 4.320 0.001 0.000 0.234 871 A C 0.404 177.977 177.584 -0.018 0.000 1.055 871 A CA -0.397 51.642 52.037 0.003 0.000 0.756 871 A CB -0.680 18.318 19.000 -0.002 0.000 0.986 871 A HN 0.922 nan 8.150 nan 0.000 0.505 872 N N 1.401 120.086 118.700 -0.025 0.000 2.521 872 N HA 0.519 5.260 4.740 0.001 0.000 0.236 872 N C -0.653 174.826 175.510 -0.052 0.000 1.067 872 N CA -0.066 52.959 53.050 -0.041 0.000 0.939 872 N CB 0.526 38.998 38.487 -0.024 0.000 1.201 872 N HN 0.596 nan 8.380 nan 0.000 0.511 873 L N -0.082 121.089 121.223 -0.087 0.000 2.194 873 L HA 0.491 4.832 4.340 0.001 0.000 0.248 873 L C -0.273 176.541 176.870 -0.093 0.000 1.071 873 L CA -1.141 53.653 54.840 -0.077 0.000 0.901 873 L CB 1.264 43.277 42.059 -0.077 0.000 1.497 873 L HN 0.277 nan 8.230 nan 0.000 0.442 874 D N -0.008 120.362 120.400 -0.049 0.000 2.348 874 D HA 0.146 4.787 4.640 0.001 0.000 0.253 874 D C 0.216 176.459 176.300 -0.095 0.000 1.161 874 D CA -0.046 53.927 54.000 -0.045 0.000 0.876 874 D CB 0.708 41.520 40.800 0.022 0.000 1.160 874 D HN 0.261 nan 8.370 nan 0.000 0.459 875 R N 2.625 123.046 120.500 -0.132 0.000 2.543 875 R HA 0.110 4.451 4.340 0.001 0.000 0.323 875 R C 1.087 177.352 176.300 -0.059 0.000 1.002 875 R CA 0.026 56.018 56.100 -0.179 0.000 1.106 875 R CB -0.171 29.885 30.300 -0.407 0.000 1.280 875 R HN 0.457 nan 8.270 nan 0.000 0.549 876 T N 0.413 114.947 114.554 -0.032 0.000 2.867 876 T HA -0.049 4.302 4.350 0.001 0.000 0.268 876 T C 0.651 175.358 174.700 0.011 0.000 1.057 876 T CA 1.139 63.235 62.100 -0.007 0.000 1.136 876 T CB 0.152 69.013 68.868 -0.012 0.000 0.874 876 T HN 0.128 nan 8.240 nan 0.000 0.466 877 D N 0.586 120.994 120.400 0.013 0.000 2.692 877 D HA 0.092 4.732 4.640 0.001 0.000 0.290 877 D C -0.763 175.559 176.300 0.036 0.000 1.455 877 D CA -0.165 53.850 54.000 0.025 0.000 0.796 877 D CB 0.344 41.154 40.800 0.018 0.000 1.131 877 D HN 0.206 nan 8.370 nan 0.000 0.467 878 D N 1.807 122.234 120.400 0.045 0.000 2.422 878 D HA 0.113 4.754 4.640 0.001 0.000 0.227 878 D C 1.445 177.813 176.300 0.114 0.000 1.190 878 D CA -0.222 53.820 54.000 0.071 0.000 0.905 878 D CB 0.771 41.602 40.800 0.052 0.000 1.034 878 D HN 0.134 nan 8.370 nan 0.000 0.507 879 L N 2.979 124.249 121.223 0.078 0.000 2.109 879 L HA -0.120 4.220 4.340 0.001 0.000 0.207 879 L C 2.411 179.321 176.870 0.067 0.000 1.086 879 L CA 0.398 55.277 54.840 0.066 0.000 0.760 879 L CB -0.049 42.034 42.059 0.040 0.000 0.910 879 L HN 0.286 nan 8.230 nan 0.000 0.437 880 V N -0.651 119.305 119.914 0.071 0.000 2.332 880 V HA -0.359 3.762 4.120 0.001 0.000 0.248 880 V C 2.235 178.375 176.094 0.077 0.000 1.055 880 V CA 2.010 64.345 62.300 0.059 0.000 1.038 880 V CB -0.768 31.089 31.823 0.057 0.000 0.651 880 V HN 0.391 nan 8.190 nan 0.000 0.450 881 Y N 0.622 120.922 120.300 -0.001 0.000 2.070 881 Y HA -0.265 4.286 4.550 0.002 0.000 0.280 881 Y C 2.283 178.182 175.900 -0.002 0.000 1.148 881 Y CA 1.878 59.977 58.100 -0.001 0.000 1.125 881 Y CB -0.484 37.977 38.460 0.001 0.000 0.975 881 Y HN 0.121 nan 8.280 nan 0.000 0.492 882 L N 0.267 121.509 121.223 0.032 0.000 2.012 882 L HA -0.320 4.021 4.340 0.001 0.000 0.210 882 L C 2.112 178.914 176.870 -0.114 0.000 1.073 882 L CA 2.163 56.968 54.840 -0.059 0.000 0.748 882 L CB -0.785 41.303 42.059 0.049 0.000 0.891 882 L HN 0.364 nan 8.230 nan 0.000 0.431 883 N N -0.857 117.805 118.700 -0.063 0.000 2.223 883 N HA -0.156 4.585 4.740 0.001 0.000 0.185 883 N C 1.725 177.178 175.510 -0.095 0.000 1.016 883 N CA 0.872 53.886 53.050 -0.060 0.000 0.863 883 N CB -0.001 38.469 38.487 -0.029 0.000 0.983 883 N HN 0.084 nan 8.380 nan 0.000 0.429 884 V N 1.236 121.068 119.914 -0.137 0.000 2.667 884 V HA -0.124 3.997 4.120 0.001 0.000 0.252 884 V C 2.164 178.129 176.094 -0.216 0.000 1.065 884 V CA 1.074 63.279 62.300 -0.157 0.000 1.083 884 V CB -0.302 31.435 31.823 -0.143 0.000 0.692 884 V HN 0.372 nan 8.190 nan 0.000 0.468 885 M N -0.500 118.917 119.600 -0.305 0.000 2.077 885 M HA -0.155 4.326 4.480 0.001 0.000 0.261 885 M C 2.212 178.428 176.300 -0.141 0.000 1.070 885 M CA 1.785 56.927 55.300 -0.264 0.000 1.125 885 M CB -0.813 31.601 32.600 -0.309 0.000 1.339 885 M HN 0.352 nan 8.290 nan 0.000 0.409 886 E N 0.686 120.820 120.200 -0.110 0.000 2.077 886 E HA -0.203 4.148 4.350 0.001 0.000 0.193 886 E C 2.055 178.618 176.600 -0.062 0.000 0.989 886 E CA 1.018 57.377 56.400 -0.068 0.000 0.800 886 E CB -0.177 29.493 29.700 -0.050 0.000 0.746 886 E HN 0.350 nan 8.360 nan 0.000 0.452 887 L N 0.341 121.521 121.223 -0.071 0.000 2.012 887 L HA -0.208 4.133 4.340 0.001 0.000 0.210 887 L C 2.280 179.112 176.870 -0.063 0.000 1.073 887 L CA 1.156 55.960 54.840 -0.060 0.000 0.748 887 L CB -0.135 41.886 42.059 -0.063 0.000 0.891 887 L HN 0.014 nan 8.230 nan 0.000 0.431 888 V N 0.807 120.674 119.914 -0.079 0.000 2.358 888 V HA -0.285 3.836 4.120 0.001 0.000 0.246 888 V C 2.806 178.868 176.094 -0.054 0.000 1.047 888 V CA 2.101 64.357 62.300 -0.074 0.000 1.035 888 V CB -0.868 30.903 31.823 -0.087 0.000 0.658 888 V HN 0.623 nan 8.190 nan 0.000 0.452 889 R N 1.398 121.867 120.500 -0.052 0.000 2.097 889 R HA -0.226 4.115 4.340 0.001 0.000 0.236 889 R C 2.237 178.521 176.300 -0.026 0.000 1.135 889 R CA 2.324 58.403 56.100 -0.035 0.000 0.934 889 R CB -0.907 29.373 30.300 -0.034 0.000 0.846 889 R HN 0.379 nan 8.270 nan 0.000 0.431 890 A N 1.007 123.811 122.820 -0.027 0.000 1.917 890 A HA -0.109 4.212 4.320 0.001 0.000 0.219 890 A C 2.464 180.037 177.584 -0.017 0.000 1.182 890 A CA 1.964 53.989 52.037 -0.019 0.000 0.633 890 A CB -0.597 18.390 19.000 -0.021 0.000 0.819 890 A HN 0.276 nan 8.150 nan 0.000 0.448 891 V N -0.065 119.833 119.914 -0.025 0.000 2.515 891 V HA -0.185 3.936 4.120 0.001 0.000 0.250 891 V C 2.470 178.557 176.094 -0.011 0.000 1.058 891 V CA 1.450 63.736 62.300 -0.023 0.000 1.064 891 V CB -0.612 31.186 31.823 -0.042 0.000 0.675 891 V HN 0.534 nan 8.190 nan 0.000 0.461 892 L N -0.177 121.039 121.223 -0.012 0.000 2.023 892 L HA -0.163 4.178 4.340 0.001 0.000 0.205 892 L C 2.636 179.507 176.870 0.002 0.000 1.073 892 L CA 2.004 56.843 54.840 -0.001 0.000 0.745 892 L CB -0.628 41.428 42.059 -0.005 0.000 0.900 892 L HN 0.443 nan 8.230 nan 0.000 0.435 893 E N 0.551 120.751 120.200 -0.000 0.000 2.086 893 E HA -0.316 4.035 4.350 0.001 0.000 0.200 893 E C 2.352 178.957 176.600 0.009 0.000 1.012 893 E CA 1.781 58.184 56.400 0.005 0.000 0.812 893 E CB -0.136 29.566 29.700 0.004 0.000 0.743 893 E HN 0.404 nan 8.360 nan 0.000 0.453 894 L N 0.890 122.115 121.223 0.004 0.000 2.017 894 L HA -0.157 4.184 4.340 0.001 0.000 0.208 894 L C 1.835 178.702 176.870 -0.005 0.000 1.073 894 L CA 1.456 56.296 54.840 -0.001 0.000 0.745 894 L CB -0.106 41.946 42.059 -0.012 0.000 0.894 894 L HN -0.014 nan 8.230 nan 0.000 0.432 895 K N 0.677 121.077 120.400 0.001 0.000 2.743 895 K HA -0.043 4.278 4.320 0.001 0.000 0.219 895 K C 0.030 176.633 176.600 0.006 0.000 1.003 895 K CA 0.685 56.975 56.287 0.005 0.000 1.156 895 K CB -0.339 32.178 32.500 0.027 0.000 0.932 895 K HN 0.629 nan 8.250 nan 0.000 0.490 896 N N -2.413 116.291 118.700 0.007 0.000 1.890 896 N HA -0.062 4.678 4.740 0.001 0.000 0.250 896 N C 0.488 176.009 175.510 0.018 0.000 1.380 896 N CA -0.187 52.870 53.050 0.011 0.000 0.755 896 N CB 0.069 38.562 38.487 0.011 0.000 1.203 896 N HN -0.097 nan 8.380 nan 0.000 0.539 897 E N 0.348 120.562 120.200 0.024 0.000 2.474 897 E HA 0.190 4.541 4.350 0.001 0.000 0.195 897 E C 1.141 177.779 176.600 0.063 0.000 1.039 897 E CA -0.106 56.317 56.400 0.039 0.000 0.881 897 E CB 0.511 30.235 29.700 0.040 0.000 0.970 897 E HN 0.251 nan 8.360 nan 0.000 0.486 898 L N 1.121 122.369 121.223 0.043 0.000 2.072 898 L HA -0.003 4.338 4.340 0.001 0.000 0.205 898 L C 2.171 179.098 176.870 0.094 0.000 1.079 898 L CA 1.637 56.505 54.840 0.048 0.000 0.752 898 L CB -0.535 41.487 42.059 -0.061 0.000 0.906 898 L HN 0.045 nan 8.230 nan 0.000 0.436 899 A N -1.155 121.698 122.820 0.055 0.000 1.933 899 A HA -0.243 4.078 4.320 0.001 0.000 0.218 899 A C 2.118 179.746 177.584 0.073 0.000 1.175 899 A CA 1.833 53.904 52.037 0.058 0.000 0.628 899 A CB -0.460 18.558 19.000 0.031 0.000 0.814 899 A HN 0.555 nan 8.150 nan 0.000 0.444 900 Q N -0.596 119.243 119.800 0.065 0.000 2.331 900 Q HA 0.300 4.640 4.340 0.001 0.000 0.203 900 Q C 0.397 176.431 176.000 0.058 0.000 0.944 900 Q CA 0.209 56.043 55.803 0.051 0.000 0.892 900 Q CB -0.158 28.601 28.738 0.035 0.000 0.983 900 Q HN 0.613 nan 8.270 nan 0.000 0.482 901 L N 2.762 124.046 121.223 0.103 0.000 2.417 901 L HA 0.249 4.590 4.340 0.001 0.000 0.268 901 L C -1.972 174.890 176.870 -0.013 0.000 1.158 901 L CA -1.950 52.939 54.840 0.082 0.000 0.819 901 L CB 0.534 42.694 42.059 0.169 0.000 1.112 901 L HN 0.063 nan 8.230 nan 0.000 0.458 902 P HA 0.198 nan 4.420 nan 0.000 0.277 902 P C -2.289 174.581 177.300 -0.716 0.000 1.240 902 P CA -1.710 61.218 63.100 -0.285 0.000 0.798 902 P CB 0.306 31.902 31.700 -0.173 0.000 0.979 903 P HA -0.237 nan 4.420 nan 0.000 0.219 903 P C 1.184 178.134 177.300 -0.583 0.000 1.151 903 P CA 1.808 64.358 63.100 -0.916 0.000 0.850 903 P CB -0.113 31.392 31.700 -0.326 0.000 0.784 904 E N -0.898 119.095 120.200 -0.345 0.000 2.299 904 E HA -0.009 4.342 4.350 0.001 0.000 0.193 904 E C 2.249 178.771 176.600 -0.130 0.000 0.998 904 E CA 1.173 57.468 56.400 -0.174 0.000 0.851 904 E CB -1.358 28.277 29.700 -0.108 0.000 0.795 904 E HN 0.231 nan 8.360 nan 0.000 0.492 905 G N 0.933 109.624 108.800 -0.181 0.000 2.422 905 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 905 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 905 G C 1.377 176.333 174.900 0.094 0.000 1.140 905 G CA 0.511 45.585 45.100 -0.043 0.000 0.775 905 G HN 0.322 nan 8.290 nan 0.000 0.545 906 Y N 0.687 120.987 120.300 0.000 0.000 2.193 906 Y HA -0.224 4.325 4.550 -0.000 0.000 0.285 906 Y C 2.990 178.890 175.900 0.000 0.000 1.166 906 Y CA 0.516 58.616 58.100 0.001 0.000 1.181 906 Y CB -0.317 38.144 38.460 0.001 0.000 0.976 906 Y HN 0.072 nan 8.280 nan 0.000 0.520 907 V N -1.003 119.001 119.914 0.151 0.000 2.392 907 V HA -0.273 3.847 4.120 0.001 0.000 0.249 907 V C 2.093 178.224 176.094 0.061 0.000 1.059 907 V CA 1.488 63.837 62.300 0.082 0.000 1.051 907 V CB -1.032 30.819 31.823 0.046 0.000 0.658 907 V HN 0.241 nan 8.190 nan 0.000 0.455 908 V N 0.883 120.833 119.914 0.060 0.000 2.255 908 V HA -0.180 3.941 4.120 0.001 0.000 0.243 908 V C 2.628 178.747 176.094 0.042 0.000 1.038 908 V CA 1.964 64.289 62.300 0.041 0.000 1.008 908 V CB -0.544 31.299 31.823 0.033 0.000 0.645 908 V HN 0.519 nan 8.190 nan 0.000 0.449 909 V N -1.227 118.722 119.914 0.058 0.000 2.332 909 V HA -0.209 3.912 4.120 0.001 0.000 0.248 909 V C 2.236 178.346 176.094 0.027 0.000 1.055 909 V CA 2.182 64.507 62.300 0.042 0.000 1.038 909 V CB -1.199 30.654 31.823 0.050 0.000 0.651 909 V HN 0.305 nan 8.190 nan 0.000 0.450 910 V N 0.108 120.042 119.914 0.034 0.000 2.427 910 V HA -0.205 3.915 4.120 0.001 0.000 0.248 910 V C 2.712 178.815 176.094 0.015 0.000 1.051 910 V CA 2.362 64.673 62.300 0.018 0.000 1.048 910 V CB -0.828 31.008 31.823 0.021 0.000 0.666 910 V HN 0.587 nan 8.190 nan 0.000 0.456 911 K N 0.406 120.819 120.400 0.021 0.000 2.063 911 K HA -0.272 4.049 4.320 0.001 0.000 0.208 911 K C 2.105 178.709 176.600 0.007 0.000 1.048 911 K CA 1.919 58.214 56.287 0.014 0.000 0.928 911 K CB -0.211 32.299 32.500 0.016 0.000 0.713 911 K HN 0.443 nan 8.250 nan 0.000 0.442 912 N N 0.463 119.168 118.700 0.008 0.000 2.043 912 N HA -0.161 4.580 4.740 0.001 0.000 0.193 912 N C 1.622 177.129 175.510 -0.004 0.000 1.037 912 N CA 1.626 54.678 53.050 0.002 0.000 0.851 912 N CB -0.292 38.197 38.487 0.004 0.000 1.027 912 N HN -0.013 nan 8.380 nan 0.000 0.422 913 V N 0.091 120.001 119.914 -0.005 0.000 2.332 913 V HA -0.162 3.959 4.120 0.001 0.000 0.248 913 V C 2.346 178.433 176.094 -0.012 0.000 1.055 913 V CA 2.045 64.337 62.300 -0.012 0.000 1.038 913 V CB -1.338 30.477 31.823 -0.014 0.000 0.651 913 V HN 0.518 nan 8.190 nan 0.000 0.450 914 G N -0.437 108.359 108.800 -0.006 0.000 2.418 914 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 914 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 914 G C 1.587 176.483 174.900 -0.006 0.000 1.158 914 G CA 0.940 46.037 45.100 -0.005 0.000 0.771 914 G HN 0.463 nan 8.290 nan 0.000 0.545 915 L N -0.151 121.070 121.223 -0.005 0.000 2.027 915 L HA -0.043 4.298 4.340 0.001 0.000 0.206 915 L C 3.087 179.952 176.870 -0.008 0.000 1.074 915 L CA 1.469 56.306 54.840 -0.005 0.000 0.745 915 L CB -0.794 41.264 42.059 -0.003 0.000 0.898 915 L HN 0.225 nan 8.230 nan 0.000 0.433 916 T N 0.066 114.613 114.554 -0.012 0.000 2.699 916 T HA -0.221 4.130 4.350 0.001 0.000 0.268 916 T C 1.814 176.503 174.700 -0.020 0.000 1.036 916 T CA 1.663 63.753 62.100 -0.018 0.000 1.147 916 T CB -0.143 68.711 68.868 -0.023 0.000 0.862 916 T HN 0.132 nan 8.240 nan 0.000 0.446 917 L N 1.313 122.524 121.223 -0.019 0.000 2.017 917 L HA 0.057 4.398 4.340 0.001 0.000 0.208 917 L C 2.514 179.376 176.870 -0.013 0.000 1.073 917 L CA 2.149 56.978 54.840 -0.019 0.000 0.745 917 L CB -0.836 41.212 42.059 -0.018 0.000 0.894 917 L HN 0.191 nan 8.230 nan 0.000 0.432 918 R N -0.226 120.268 120.500 -0.010 0.000 2.094 918 R HA -0.257 4.084 4.340 0.001 0.000 0.239 918 R C 2.475 178.771 176.300 -0.006 0.000 1.137 918 R CA 2.198 58.294 56.100 -0.006 0.000 0.943 918 R CB -0.347 29.951 30.300 -0.004 0.000 0.850 918 R HN 0.367 nan 8.270 nan 0.000 0.433 919 K N 0.284 120.679 120.400 -0.007 0.000 2.034 919 K HA -0.222 4.099 4.320 0.001 0.000 0.214 919 K C 2.141 178.738 176.600 -0.005 0.000 1.051 919 K CA 2.040 58.324 56.287 -0.006 0.000 0.931 919 K CB -0.303 32.193 32.500 -0.008 0.000 0.715 919 K HN 0.286 nan 8.250 nan 0.000 0.446 920 L N 0.661 121.878 121.223 -0.010 0.000 1.976 920 L HA -0.223 4.118 4.340 0.001 0.000 0.209 920 L C 2.142 179.009 176.870 -0.005 0.000 1.071 920 L CA 1.168 56.002 54.840 -0.010 0.000 0.746 920 L CB -0.328 41.719 42.059 -0.020 0.000 0.890 920 L HN 0.227 nan 8.230 nan 0.000 0.432 921 I N 0.624 121.190 120.570 -0.007 0.000 2.185 921 I HA -0.280 3.890 4.170 0.001 0.000 0.246 921 I C 2.614 178.731 176.117 -0.001 0.000 1.088 921 I CA 1.747 63.044 61.300 -0.004 0.000 1.347 921 I CB -2.184 35.813 38.000 -0.005 0.000 1.041 921 I HN 0.425 nan 8.210 nan 0.000 0.415 922 G N 0.389 109.188 108.800 -0.000 0.000 2.404 922 G HA2 -0.242 3.718 3.960 0.001 0.000 0.215 922 G HA3 -0.242 3.718 3.960 0.001 0.000 0.215 922 G C 1.769 176.672 174.900 0.004 0.000 1.174 922 G CA 1.350 46.451 45.100 0.002 0.000 0.780 922 G HN 0.534 nan 8.290 nan 0.000 0.537 923 S N 0.292 115.996 115.700 0.005 0.000 2.382 923 S HA -0.102 4.369 4.470 0.001 0.000 0.228 923 S C 2.283 176.890 174.600 0.012 0.000 1.027 923 S CA 1.424 59.630 58.200 0.010 0.000 0.991 923 S CB -0.507 62.701 63.200 0.013 0.000 0.823 923 S HN 0.093 nan 8.310 nan 0.000 0.469 924 V N 2.978 122.897 119.914 0.009 0.000 2.295 924 V HA -0.184 3.937 4.120 0.001 0.000 0.246 924 V C 2.492 178.590 176.094 0.008 0.000 1.049 924 V CA 2.290 64.596 62.300 0.009 0.000 1.024 924 V CB -0.870 30.957 31.823 0.006 0.000 0.648 924 V HN 0.465 nan 8.190 nan 0.000 0.447 925 D N 0.180 120.584 120.400 0.006 0.000 2.149 925 D HA -0.146 4.495 4.640 0.001 0.000 0.198 925 D C 1.203 177.507 176.300 0.006 0.000 0.990 925 D CA 1.268 55.271 54.000 0.005 0.000 0.839 925 D CB -0.401 40.401 40.800 0.003 0.000 0.948 925 D HN 0.449 nan 8.370 nan 0.000 0.460 926 D N -0.222 120.183 120.400 0.007 0.000 2.652 926 D HA 0.111 4.752 4.640 0.001 0.000 0.247 926 D C 1.289 177.595 176.300 0.010 0.000 1.232 926 D CA 0.114 54.120 54.000 0.009 0.000 0.863 926 D CB 0.142 40.948 40.800 0.009 0.000 1.023 926 D HN 0.247 nan 8.370 nan 0.000 0.474 927 L N -1.249 119.979 121.223 0.009 0.000 3.927 927 L HA 0.084 4.425 4.340 0.001 0.000 0.388 927 L C 1.667 178.541 176.870 0.007 0.000 1.022 927 L CA 0.105 54.951 54.840 0.010 0.000 1.497 927 L CB 0.315 42.382 42.059 0.013 0.000 2.031 927 L HN 0.021 nan 8.230 nan 0.000 0.625 928 L N 1.450 122.676 121.223 0.006 0.000 2.081 928 L HA -0.170 4.171 4.340 0.001 0.000 0.212 928 L C -0.600 176.272 176.870 0.003 0.000 1.080 928 L CA 1.832 56.674 54.840 0.004 0.000 0.754 928 L CB -1.275 40.786 42.059 0.003 0.000 0.893 928 L HN 0.184 nan 8.230 nan 0.000 0.433 929 P HA -0.130 nan 4.420 nan 0.000 0.220 929 P C 1.144 178.446 177.300 0.004 0.000 1.144 929 P CA 1.274 64.376 63.100 0.004 0.000 0.800 929 P CB 0.070 31.773 31.700 0.004 0.000 0.772 930 S N -1.436 114.266 115.700 0.004 0.000 2.577 930 S HA 0.202 4.673 4.470 0.001 0.000 0.219 930 S C 0.517 175.117 174.600 0.001 0.000 0.962 930 S CA 0.043 58.245 58.200 0.004 0.000 0.921 930 S CB -0.283 62.921 63.200 0.006 0.000 0.789 930 S HN 0.052 nan 8.310 nan 0.000 0.497 931 L N 2.237 123.460 121.223 0.000 0.000 2.381 931 L HA 0.507 4.848 4.340 0.001 0.000 0.268 931 L C -2.560 174.308 176.870 -0.002 0.000 0.997 931 L CA -2.734 52.105 54.840 -0.002 0.000 0.818 931 L CB 1.311 43.369 42.059 -0.001 0.000 1.310 931 L HN -0.157 nan 8.230 nan 0.000 0.416 932 P HA -0.079 nan 4.420 nan 0.000 0.264 932 P C 0.709 178.007 177.300 -0.002 0.000 1.179 932 P CA 0.246 63.343 63.100 -0.004 0.000 0.763 932 P CB 0.884 32.581 31.700 -0.005 0.000 0.806 933 S N 2.059 117.758 115.700 -0.002 0.000 2.400 933 S HA -0.216 4.254 4.470 0.001 0.000 0.234 933 S C 2.093 176.692 174.600 -0.001 0.000 1.049 933 S CA 2.060 60.259 58.200 -0.001 0.000 1.039 933 S CB -0.515 62.685 63.200 -0.001 0.000 0.856 933 S HN 0.613 nan 8.310 nan 0.000 0.465 934 S N 0.635 116.334 115.700 -0.002 0.000 2.343 934 S HA -0.128 4.343 4.470 0.001 0.000 0.219 934 S C 2.212 176.811 174.600 -0.002 0.000 1.033 934 S CA 2.166 60.365 58.200 -0.002 0.000 1.014 934 S CB -0.805 62.393 63.200 -0.003 0.000 0.915 934 S HN 0.874 nan 8.310 nan 0.000 0.435 935 S N 1.469 117.168 115.700 -0.003 0.000 2.383 935 S HA -0.009 4.462 4.470 0.001 0.000 0.227 935 S C 1.875 176.474 174.600 -0.001 0.000 1.026 935 S CA 0.677 58.876 58.200 -0.002 0.000 0.981 935 S CB -0.667 62.532 63.200 -0.003 0.000 0.818 935 S HN 0.509 nan 8.310 nan 0.000 0.472 936 R N 0.893 121.392 120.500 -0.001 0.000 2.276 936 R HA -0.077 4.264 4.340 0.001 0.000 0.243 936 R C 1.964 178.263 176.300 -0.000 0.000 1.161 936 R CA 1.607 57.707 56.100 -0.000 0.000 1.007 936 R CB -0.720 29.580 30.300 -0.000 0.000 0.867 936 R HN 0.535 nan 8.270 nan 0.000 0.472 937 T N -0.064 114.490 114.554 -0.001 0.000 2.739 937 T HA -0.121 4.230 4.350 0.001 0.000 0.249 937 T C 1.586 176.285 174.700 -0.001 0.000 1.050 937 T CA 0.750 62.850 62.100 -0.001 0.000 1.165 937 T CB -0.136 68.732 68.868 -0.001 0.000 0.872 937 T HN 0.329 nan 8.240 nan 0.000 0.411 938 E N 0.660 120.859 120.200 -0.001 0.000 2.114 938 E HA -0.191 4.160 4.350 0.001 0.000 0.199 938 E C 2.163 178.762 176.600 -0.001 0.000 1.008 938 E CA 1.237 57.636 56.400 -0.001 0.000 0.810 938 E CB -0.177 29.523 29.700 -0.001 0.000 0.739 938 E HN 0.358 nan 8.360 nan 0.000 0.456 939 I N 0.976 121.545 120.570 -0.001 0.000 2.099 939 I HA -0.279 3.892 4.170 0.001 0.000 0.239 939 I C 2.350 178.466 176.117 -0.001 0.000 1.066 939 I CA 1.636 62.935 61.300 -0.000 0.000 1.324 939 I CB -1.071 36.929 38.000 0.001 0.000 1.037 939 I HN 0.243 nan 8.210 nan 0.000 0.401 940 E N 0.572 120.772 120.200 -0.001 0.000 2.209 940 E HA -0.164 4.186 4.350 0.001 0.000 0.196 940 E C 2.139 178.738 176.600 -0.001 0.000 0.993 940 E CA 1.074 57.474 56.400 -0.001 0.000 0.819 940 E CB -0.265 29.435 29.700 -0.000 0.000 0.745 940 E HN 0.604 nan 8.360 nan 0.000 0.477 941 G N 0.101 108.900 108.800 -0.002 0.000 2.650 941 G HA2 -0.138 3.822 3.960 0.001 0.000 0.214 941 G HA3 -0.138 3.822 3.960 0.001 0.000 0.214 941 G C 1.426 176.324 174.900 -0.003 0.000 1.136 941 G CA 0.708 45.807 45.100 -0.002 0.000 0.789 941 G HN 0.160 nan 8.290 nan 0.000 0.536 942 T N 0.592 115.144 114.554 -0.003 0.000 2.939 942 T HA -0.028 4.323 4.350 0.001 0.000 0.254 942 T C 2.324 177.020 174.700 -0.006 0.000 1.041 942 T CA 0.852 62.949 62.100 -0.005 0.000 1.142 942 T CB -0.151 68.713 68.868 -0.006 0.000 0.874 942 T HN 0.294 nan 8.240 nan 0.000 0.452 943 Q N 1.478 121.275 119.800 -0.005 0.000 2.012 943 Q HA -0.256 4.085 4.340 0.001 0.000 0.211 943 Q C 2.376 178.373 176.000 -0.005 0.000 1.009 943 Q CA 1.897 57.697 55.803 -0.005 0.000 0.866 943 Q CB -0.363 28.373 28.738 -0.003 0.000 0.945 943 Q HN 0.480 nan 8.270 nan 0.000 0.414 944 K N 0.714 121.112 120.400 -0.004 0.000 2.059 944 K HA -0.256 4.065 4.320 0.001 0.000 0.212 944 K C 2.125 178.723 176.600 -0.004 0.000 1.050 944 K CA 1.713 57.998 56.287 -0.003 0.000 0.927 944 K CB -0.307 32.191 32.500 -0.002 0.000 0.714 944 K HN 0.174 nan 8.250 nan 0.000 0.447 945 L N 1.772 122.992 121.223 -0.005 0.000 1.994 945 L HA -0.123 4.218 4.340 0.001 0.000 0.208 945 L C 2.268 179.134 176.870 -0.007 0.000 1.071 945 L CA 1.503 56.340 54.840 -0.005 0.000 0.745 945 L CB -0.580 41.475 42.059 -0.005 0.000 0.892 945 L HN 0.290 nan 8.230 nan 0.000 0.431 946 L N -0.171 121.046 121.223 -0.010 0.000 2.081 946 L HA -0.294 4.047 4.340 0.001 0.000 0.212 946 L C 2.368 179.232 176.870 -0.010 0.000 1.080 946 L CA 1.805 56.637 54.840 -0.013 0.000 0.754 946 L CB -0.751 41.298 42.059 -0.015 0.000 0.893 946 L HN 0.503 nan 8.230 nan 0.000 0.433 947 N N -0.331 118.365 118.700 -0.008 0.000 2.142 947 N HA -0.214 4.527 4.740 0.001 0.000 0.186 947 N C 1.842 177.349 175.510 -0.005 0.000 1.023 947 N CA 0.898 53.945 53.050 -0.006 0.000 0.852 947 N CB -0.006 38.479 38.487 -0.004 0.000 0.998 947 N HN 0.307 nan 8.380 nan 0.000 0.424 948 K N 1.336 121.733 120.400 -0.004 0.000 2.044 948 K HA -0.180 4.141 4.320 0.001 0.000 0.210 948 K C 1.119 177.716 176.600 -0.004 0.000 1.049 948 K CA 1.625 57.910 56.287 -0.003 0.000 0.927 948 K CB 0.085 32.583 32.500 -0.003 0.000 0.713 948 K HN 0.113 nan 8.250 nan 0.000 0.443 949 D N 0.639 121.036 120.400 -0.006 0.000 2.144 949 D HA -0.170 4.471 4.640 0.001 0.000 0.199 949 D C 1.873 178.168 176.300 -0.008 0.000 0.984 949 D CA 0.830 54.826 54.000 -0.007 0.000 0.834 949 D CB -0.070 40.723 40.800 -0.012 0.000 0.955 949 D HN 0.177 nan 8.370 nan 0.000 0.465 950 L N 1.004 122.222 121.223 -0.009 0.000 2.068 950 L HA 0.094 4.435 4.340 0.001 0.000 0.204 950 L C 2.232 179.099 176.870 -0.005 0.000 1.076 950 L CA 1.367 56.202 54.840 -0.008 0.000 0.753 950 L CB -0.928 41.127 42.059 -0.008 0.000 0.910 950 L HN -0.056 nan 8.230 nan 0.000 0.439 951 A N -0.285 122.533 122.820 -0.003 0.000 1.903 951 A HA -0.271 4.050 4.320 0.001 0.000 0.219 951 A C 2.094 179.677 177.584 -0.002 0.000 1.191 951 A CA 2.146 54.182 52.037 -0.001 0.000 0.638 951 A CB -0.705 18.294 19.000 -0.001 0.000 0.823 951 A HN 0.626 nan 8.150 nan 0.000 0.451 952 E N -0.709 119.489 120.200 -0.003 0.000 2.023 952 E HA -0.223 4.127 4.350 0.001 0.000 0.196 952 E C 2.043 178.639 176.600 -0.007 0.000 1.003 952 E CA 1.349 57.747 56.400 -0.004 0.000 0.809 952 E CB -0.610 29.087 29.700 -0.004 0.000 0.755 952 E HN 0.497 nan 8.360 nan 0.000 0.449 953 L N 1.546 122.763 121.223 -0.009 0.000 2.021 953 L HA -0.233 4.108 4.340 0.001 0.000 0.215 953 L C 2.257 179.120 176.870 -0.012 0.000 1.074 953 L CA 1.573 56.404 54.840 -0.015 0.000 0.760 953 L CB -0.436 41.614 42.059 -0.015 0.000 0.889 953 L HN 0.103 nan 8.230 nan 0.000 0.433 954 I N -0.297 120.271 120.570 -0.003 0.000 2.179 954 I HA -0.309 3.862 4.170 0.001 0.000 0.242 954 I C 2.443 178.565 176.117 0.008 0.000 1.088 954 I CA 1.708 63.011 61.300 0.005 0.000 1.357 954 I CB -1.770 36.234 38.000 0.007 0.000 1.051 954 I HN 0.551 nan 8.210 nan 0.000 0.409 955 N N 1.334 120.036 118.700 0.004 0.000 2.120 955 N HA -0.218 4.523 4.740 0.001 0.000 0.188 955 N C 1.790 177.302 175.510 0.005 0.000 1.024 955 N CA 1.340 54.394 53.050 0.006 0.000 0.852 955 N CB 0.140 38.630 38.487 0.004 0.000 1.003 955 N HN 0.236 nan 8.380 nan 0.000 0.424 956 K N 0.488 120.885 120.400 -0.005 0.000 2.147 956 K HA -0.055 4.266 4.320 0.001 0.000 0.205 956 K C 2.048 178.638 176.600 -0.018 0.000 1.049 956 K CA 0.835 57.114 56.287 -0.013 0.000 0.936 956 K CB -0.118 32.367 32.500 -0.025 0.000 0.722 956 K HN 0.252 nan 8.250 nan 0.000 0.446 957 M N 0.204 119.796 119.600 -0.013 0.000 2.081 957 M HA -0.150 4.331 4.480 0.001 0.000 0.261 957 M C 1.917 178.258 176.300 0.068 0.000 1.075 957 M CA 1.595 56.897 55.300 0.003 0.000 1.133 957 M CB -0.184 32.423 32.600 0.012 0.000 1.330 957 M HN -0.097 nan 8.290 nan 0.000 0.414 958 R N 0.398 120.930 120.500 0.053 0.000 2.140 958 R HA -0.207 4.134 4.340 0.001 0.000 0.250 958 R C 2.065 178.397 176.300 0.052 0.000 1.150 958 R CA 1.952 58.083 56.100 0.052 0.000 0.966 958 R CB -0.892 29.427 30.300 0.031 0.000 0.869 958 R HN 0.368 nan 8.270 nan 0.000 0.445 959 L N -0.705 120.541 121.223 0.039 0.000 2.005 959 L HA -0.077 4.264 4.340 0.001 0.000 0.207 959 L C 2.311 179.215 176.870 0.057 0.000 1.072 959 L CA 2.184 57.046 54.840 0.036 0.000 0.744 959 L CB -0.931 41.140 42.059 0.020 0.000 0.895 959 L HN 0.270 nan 8.230 nan 0.000 0.433 960 A N -1.496 121.365 122.820 0.067 0.000 1.978 960 A HA -0.275 4.046 4.320 0.001 0.000 0.220 960 A C 2.220 179.937 177.584 0.221 0.000 1.170 960 A CA 1.684 53.791 52.037 0.117 0.000 0.636 960 A CB -0.535 18.492 19.000 0.045 0.000 0.810 960 A HN 0.572 nan 8.150 nan 0.000 0.448 961 Q N -1.563 118.366 119.800 0.214 0.000 2.124 961 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 961 Q C 2.250 178.290 176.000 0.067 0.000 0.977 961 Q CA 1.615 57.505 55.803 0.145 0.000 0.850 961 Q CB -0.101 28.703 28.738 0.109 0.000 0.901 961 Q HN 0.645 nan 8.270 nan 0.000 0.429 962 Q N 0.450 120.287 119.800 0.061 0.000 2.187 962 Q HA -0.011 4.330 4.340 0.001 0.000 0.199 962 Q C -0.128 175.893 176.000 0.035 0.000 0.957 962 Q CA 0.931 56.756 55.803 0.036 0.000 0.857 962 Q CB 0.406 29.162 28.738 0.030 0.000 0.929 962 Q HN 0.212 nan 8.270 nan 0.000 0.453 963 N N 0.106 118.836 118.700 0.049 0.000 3.228 963 N HA 0.414 5.155 4.740 0.001 0.000 0.289 963 N C -1.515 174.027 175.510 0.053 0.000 1.419 963 N CA -0.038 53.037 53.050 0.042 0.000 1.088 963 N CB 1.178 39.687 38.487 0.036 0.000 1.357 963 N HN 0.099 nan 8.380 nan 0.000 0.504 964 A N 0.118 122.964 122.820 0.042 0.000 2.328 964 A HA 0.470 4.791 4.320 0.001 0.000 0.284 964 A C 1.195 178.793 177.584 0.022 0.000 1.160 964 A CA -0.393 51.666 52.037 0.036 0.000 0.818 964 A CB 0.302 19.309 19.000 0.012 0.000 1.087 964 A HN 0.420 nan 8.150 nan 0.000 0.504 965 V N 0.843 120.770 119.914 0.023 0.000 2.070 965 V HA -0.291 3.830 4.120 0.001 0.000 0.100 965 V C 1.245 177.347 176.094 0.014 0.000 0.533 965 V CA 2.225 64.534 62.300 0.015 0.000 1.406 965 V CB -2.975 28.853 31.823 0.009 0.000 1.610 965 V HN 1.518 nan 8.190 nan 0.000 0.921 966 T N -1.458 113.106 114.554 0.016 0.000 2.814 966 T HA 0.505 4.856 4.350 0.001 0.000 0.284 966 T C 1.523 176.231 174.700 0.013 0.000 0.998 966 T CA 0.535 62.643 62.100 0.013 0.000 0.935 966 T CB 1.588 70.464 68.868 0.014 0.000 1.167 966 T HN 1.075 nan 8.240 nan 0.000 0.545 967 S N 1.359 117.065 115.700 0.010 0.000 2.354 967 S HA -0.151 4.319 4.470 0.001 0.000 0.219 967 S C 1.808 176.414 174.600 0.009 0.000 1.035 967 S CA 1.464 59.669 58.200 0.008 0.000 1.037 967 S CB -1.291 61.913 63.200 0.006 0.000 0.956 967 S HN 0.883 nan 8.310 nan 0.000 0.428 968 L N 1.615 122.844 121.223 0.010 0.000 2.682 968 L HA 0.499 4.840 4.340 0.001 0.000 0.240 968 L C 1.868 178.746 176.870 0.014 0.000 1.178 968 L CA 0.289 55.134 54.840 0.009 0.000 0.970 968 L CB -1.425 40.638 42.059 0.007 0.000 1.179 968 L HN 0.362 nan 8.230 nan 0.000 0.435 969 S N 0.706 116.417 115.700 0.019 0.000 2.359 969 S HA -0.261 4.210 4.470 0.001 0.000 0.224 969 S C 1.937 176.554 174.600 0.027 0.000 1.035 969 S CA 1.734 59.952 58.200 0.030 0.000 1.018 969 S CB -0.053 63.166 63.200 0.032 0.000 0.876 969 S HN 0.685 nan 8.310 nan 0.000 0.448 970 E N 0.290 120.500 120.200 0.017 0.000 2.299 970 E HA 0.050 4.401 4.350 0.001 0.000 0.193 970 E C 2.050 178.650 176.600 -0.001 0.000 0.998 970 E CA 0.605 57.011 56.400 0.011 0.000 0.851 970 E CB -0.084 29.621 29.700 0.008 0.000 0.795 970 E HN 0.432 nan 8.360 nan 0.000 0.492 971 E N -0.625 119.574 120.200 -0.001 0.000 2.170 971 E HA -0.061 4.290 4.350 0.001 0.000 0.191 971 E C 1.734 178.325 176.600 -0.015 0.000 0.981 971 E CA 0.418 56.813 56.400 -0.008 0.000 0.830 971 E CB -0.155 29.541 29.700 -0.005 0.000 0.775 971 E HN 0.324 nan 8.360 nan 0.000 0.470 972 C N 0.884 120.178 119.300 -0.010 0.000 2.422 972 C HA -0.046 4.415 4.460 0.001 0.000 0.279 972 C C 2.537 177.497 174.990 -0.051 0.000 1.305 972 C CA 0.603 59.610 59.018 -0.018 0.000 1.757 972 C CB -0.502 27.240 27.740 0.003 0.000 1.962 972 C HN 0.359 nan 8.230 nan 0.000 0.499 973 K N 0.185 120.552 120.400 -0.055 0.000 2.103 973 K HA -0.030 4.291 4.320 0.001 0.000 0.204 973 K C 2.257 178.806 176.600 -0.085 0.000 1.052 973 K CA 0.891 57.116 56.287 -0.103 0.000 0.945 973 K CB -0.147 32.309 32.500 -0.073 0.000 0.722 973 K HN 0.513 nan 8.250 nan 0.000 0.443 974 R N 0.592 121.061 120.500 -0.052 0.000 2.148 974 R HA -0.065 4.276 4.340 0.001 0.000 0.227 974 R C 2.225 178.499 176.300 -0.044 0.000 1.103 974 R CA 0.835 56.908 56.100 -0.045 0.000 0.983 974 R CB -0.007 30.273 30.300 -0.033 0.000 0.874 974 R HN 0.239 nan 8.270 nan 0.000 0.451 975 Q N 0.265 120.040 119.800 -0.042 0.000 2.123 975 Q HA -0.057 4.284 4.340 0.001 0.000 0.199 975 Q C 2.112 178.087 176.000 -0.041 0.000 0.966 975 Q CA 1.198 56.981 55.803 -0.035 0.000 0.845 975 Q CB -0.029 28.692 28.738 -0.028 0.000 0.907 975 Q HN 0.402 nan 8.270 nan 0.000 0.439 976 M N 0.252 119.811 119.600 -0.069 0.000 2.117 976 M HA -0.164 4.317 4.480 0.001 0.000 0.262 976 M C 2.225 178.490 176.300 -0.058 0.000 1.065 976 M CA 1.316 56.566 55.300 -0.083 0.000 1.114 976 M CB -0.242 32.263 32.600 -0.159 0.000 1.361 976 M HN 0.150 nan 8.290 nan 0.000 0.408 977 L N -0.936 120.252 121.223 -0.058 0.000 2.017 977 L HA -0.216 4.125 4.340 0.001 0.000 0.208 977 L C 2.493 179.371 176.870 0.012 0.000 1.073 977 L CA 1.400 56.224 54.840 -0.028 0.000 0.745 977 L CB -1.086 40.949 42.059 -0.040 0.000 0.894 977 L HN 0.324 nan 8.230 nan 0.000 0.432 978 T N 0.049 114.600 114.554 -0.005 0.000 2.595 978 T HA -0.244 4.107 4.350 0.001 0.000 0.264 978 T C 1.989 176.721 174.700 0.054 0.000 1.058 978 T CA 1.640 63.752 62.100 0.019 0.000 1.166 978 T CB -0.350 68.513 68.868 -0.007 0.000 0.863 978 T HN 0.463 nan 8.240 nan 0.000 0.415 979 A N 1.687 124.518 122.820 0.019 0.000 1.917 979 A HA -0.164 4.157 4.320 0.001 0.000 0.219 979 A C 2.603 180.198 177.584 0.017 0.000 1.182 979 A CA 2.613 54.658 52.037 0.014 0.000 0.633 979 A CB -1.019 17.978 19.000 -0.005 0.000 0.819 979 A HN 0.638 nan 8.150 nan 0.000 0.448 980 S N -1.073 114.636 115.700 0.015 0.000 2.368 980 S HA -0.238 4.233 4.470 0.001 0.000 0.224 980 S C 1.906 176.514 174.600 0.015 0.000 1.029 980 S CA 1.507 59.710 58.200 0.005 0.000 0.988 980 S CB -0.863 62.334 63.200 -0.004 0.000 0.838 980 S HN 0.756 nan 8.310 nan 0.000 0.462 981 H N 1.774 120.827 119.070 -0.028 0.000 2.289 981 H HA -0.119 4.438 4.556 0.001 0.000 0.296 981 H C 2.409 177.725 175.328 -0.020 0.000 1.091 981 H CA 2.801 58.835 56.048 -0.023 0.000 1.274 981 H CB -0.937 28.812 29.762 -0.022 0.000 1.364 981 H HN 0.549 nan 8.280 nan 0.000 0.490 982 T N -0.710 113.873 114.554 0.048 0.000 2.962 982 T HA -0.116 4.235 4.350 0.001 0.000 0.270 982 T C 2.044 176.709 174.700 -0.060 0.000 1.088 982 T CA 1.047 63.145 62.100 -0.003 0.000 1.127 982 T CB -0.497 68.403 68.868 0.053 0.000 0.883 982 T HN 0.238 nan 8.240 nan 0.000 0.493 983 L N 1.567 122.757 121.223 -0.055 0.000 2.046 983 L HA 0.262 4.603 4.340 0.001 0.000 0.208 983 L C 2.791 179.609 176.870 -0.085 0.000 1.077 983 L CA 1.960 56.767 54.840 -0.056 0.000 0.747 983 L CB -1.601 40.434 42.059 -0.040 0.000 0.896 983 L HN 0.386 nan 8.230 nan 0.000 0.432 984 A N -1.311 121.430 122.820 -0.132 0.000 1.898 984 A HA -0.120 4.201 4.320 0.001 0.000 0.216 984 A C 2.231 179.720 177.584 -0.158 0.000 1.181 984 A CA 1.803 53.749 52.037 -0.151 0.000 0.620 984 A CB -0.948 17.937 19.000 -0.193 0.000 0.819 984 A HN 0.291 nan 8.150 nan 0.000 0.442 985 V N 0.488 120.277 119.914 -0.207 0.000 2.515 985 V HA -0.199 3.922 4.120 0.001 0.000 0.250 985 V C 1.924 177.971 176.094 -0.078 0.000 1.058 985 V CA 2.130 64.341 62.300 -0.147 0.000 1.064 985 V CB -0.680 31.058 31.823 -0.142 0.000 0.675 985 V HN 0.473 nan 8.190 nan 0.000 0.461 986 D N 0.248 120.608 120.400 -0.068 0.000 2.213 986 D HA 0.029 4.670 4.640 0.001 0.000 0.205 986 D C 2.224 178.501 176.300 -0.039 0.000 0.961 986 D CA 1.343 55.318 54.000 -0.041 0.000 0.853 986 D CB 0.053 40.834 40.800 -0.031 0.000 0.967 986 D HN 0.429 nan 8.370 nan 0.000 0.496 987 A N 1.034 123.824 122.820 -0.050 0.000 1.969 987 A HA -0.143 4.178 4.320 0.001 0.000 0.218 987 A C 2.087 179.646 177.584 -0.042 0.000 1.169 987 A CA 0.997 53.007 52.037 -0.045 0.000 0.635 987 A CB -0.213 18.754 19.000 -0.056 0.000 0.810 987 A HN -0.038 nan 8.150 nan 0.000 0.445 988 K N 0.599 120.969 120.400 -0.050 0.000 2.002 988 K HA -0.142 4.179 4.320 0.001 0.000 0.209 988 K C 1.696 178.286 176.600 -0.017 0.000 1.048 988 K CA 1.867 58.132 56.287 -0.037 0.000 0.930 988 K CB -0.626 31.848 32.500 -0.044 0.000 0.714 988 K HN 0.664 nan 8.250 nan 0.000 0.438 989 N N 0.816 119.504 118.700 -0.019 0.000 2.149 989 N HA -0.204 4.537 4.740 0.001 0.000 0.188 989 N C 1.825 177.332 175.510 -0.005 0.000 1.019 989 N CA 0.822 53.866 53.050 -0.009 0.000 0.857 989 N CB -0.108 38.373 38.487 -0.011 0.000 0.997 989 N HN 0.034 nan 8.380 nan 0.000 0.426 990 L N 1.419 122.637 121.223 -0.009 0.000 2.012 990 L HA -0.133 4.207 4.340 0.001 0.000 0.210 990 L C 2.085 178.958 176.870 0.005 0.000 1.073 990 L CA 1.360 56.197 54.840 -0.004 0.000 0.748 990 L CB -0.807 41.246 42.059 -0.009 0.000 0.891 990 L HN 0.154 nan 8.230 nan 0.000 0.431 991 L N -0.392 120.836 121.223 0.008 0.000 2.042 991 L HA -0.224 4.117 4.340 0.001 0.000 0.210 991 L C 2.079 178.969 176.870 0.034 0.000 1.076 991 L CA 1.993 56.852 54.840 0.031 0.000 0.749 991 L CB -1.082 41.003 42.059 0.043 0.000 0.893 991 L HN 0.330 nan 8.230 nan 0.000 0.432 992 D N 0.079 120.493 120.400 0.023 0.000 2.092 992 D HA -0.215 4.426 4.640 0.001 0.000 0.193 992 D C 2.234 178.541 176.300 0.012 0.000 0.994 992 D CA 1.769 55.781 54.000 0.019 0.000 0.828 992 D CB -0.445 40.362 40.800 0.012 0.000 0.963 992 D HN 0.504 nan 8.370 nan 0.000 0.450 993 A N 0.703 123.528 122.820 0.008 0.000 1.884 993 A HA -0.227 4.094 4.320 0.001 0.000 0.219 993 A C 2.608 180.196 177.584 0.006 0.000 1.197 993 A CA 2.146 54.186 52.037 0.005 0.000 0.637 993 A CB -1.003 17.999 19.000 0.003 0.000 0.827 993 A HN 0.172 nan 8.150 nan 0.000 0.450 994 V N 0.527 120.448 119.914 0.012 0.000 2.287 994 V HA -0.280 3.841 4.120 0.001 0.000 0.248 994 V C 2.268 178.369 176.094 0.011 0.000 1.053 994 V CA 2.367 64.676 62.300 0.014 0.000 1.027 994 V CB -0.985 30.852 31.823 0.023 0.000 0.646 994 V HN 0.517 nan 8.190 nan 0.000 0.447 995 D N -0.482 119.929 120.400 0.017 0.000 2.106 995 D HA -0.215 4.425 4.640 0.001 0.000 0.191 995 D C 2.236 178.533 176.300 -0.006 0.000 0.997 995 D CA 1.404 55.408 54.000 0.008 0.000 0.834 995 D CB -0.348 40.461 40.800 0.016 0.000 0.956 995 D HN 0.396 nan 8.370 nan 0.000 0.448 996 Q N -0.259 119.539 119.800 -0.003 0.000 2.170 996 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 996 Q C 1.859 177.851 176.000 -0.012 0.000 0.976 996 Q CA 1.229 57.028 55.803 -0.008 0.000 0.858 996 Q CB 0.045 28.780 28.738 -0.004 0.000 0.907 996 Q HN 0.236 nan 8.270 nan 0.000 0.433 997 A N 0.588 123.402 122.820 -0.010 0.000 1.935 997 A HA -0.058 4.262 4.320 0.001 0.000 0.214 997 A C 1.871 179.444 177.584 -0.019 0.000 1.178 997 A CA 0.606 52.636 52.037 -0.012 0.000 0.640 997 A CB -0.091 18.906 19.000 -0.006 0.000 0.825 997 A HN 0.175 nan 8.150 nan 0.000 0.447 998 K N -0.038 120.350 120.400 -0.020 0.000 2.280 998 K HA -0.055 4.266 4.320 0.001 0.000 0.202 998 K C 1.728 178.293 176.600 -0.059 0.000 1.047 998 K CA 1.154 57.421 56.287 -0.033 0.000 0.942 998 K CB -0.236 32.247 32.500 -0.028 0.000 0.739 998 K HN 0.343 nan 8.250 nan 0.000 0.457 999 V N 1.600 121.483 119.914 -0.052 0.000 2.302 999 V HA -0.182 3.939 4.120 0.001 0.000 0.243 999 V C 2.226 178.288 176.094 -0.053 0.000 1.036 999 V CA 1.210 63.472 62.300 -0.063 0.000 1.020 999 V CB -0.293 31.502 31.823 -0.047 0.000 0.657 999 V HN 0.213 nan 8.190 nan 0.000 0.453 1000 L N 0.521 121.723 121.223 -0.036 0.000 2.043 1000 L HA -0.169 4.172 4.340 0.001 0.000 0.212 1000 L C 2.060 178.913 176.870 -0.029 0.000 1.075 1000 L CA 1.744 56.568 54.840 -0.027 0.000 0.752 1000 L CB -0.602 41.446 42.059 -0.019 0.000 0.891 1000 L HN 0.360 nan 8.230 nan 0.000 0.432 1001 A N -0.287 122.514 122.820 -0.031 0.000 2.503 1001 A HA 0.085 4.406 4.320 0.001 0.000 0.263 1001 A C 0.457 178.017 177.584 -0.041 0.000 1.360 1001 A CA -0.311 51.710 52.037 -0.028 0.000 0.969 1001 A CB -0.743 18.246 19.000 -0.019 0.000 1.000 1001 A HN 0.561 nan 8.150 nan 0.000 0.530 1002 N N -1.092 117.573 118.700 -0.058 0.000 2.685 1002 N HA -0.203 4.538 4.740 0.001 0.000 0.251 1002 N C 0.349 175.781 175.510 -0.130 0.000 1.020 1002 N CA 1.052 54.050 53.050 -0.087 0.000 0.762 1002 N CB -0.856 37.602 38.487 -0.048 0.000 0.958 1002 N HN 0.477 nan 8.380 nan 0.000 0.539 1003 L N -1.141 119.996 121.223 -0.144 0.000 2.672 1003 L HA 0.410 4.751 4.340 0.001 0.000 0.236 1003 L C 0.934 177.647 176.870 -0.263 0.000 1.092 1003 L CA 0.371 55.134 54.840 -0.128 0.000 0.887 1003 L CB -0.077 41.960 42.059 -0.036 0.000 1.168 1003 L HN 0.235 nan 8.230 nan 0.000 0.502 1004 A N -0.533 122.101 122.820 -0.310 0.000 2.371 1004 A HA 0.497 4.818 4.320 0.001 0.000 0.257 1004 A C -0.691 176.571 177.584 -0.536 0.000 1.089 1004 A CA -0.022 51.849 52.037 -0.277 0.000 0.794 1004 A CB -0.021 18.886 19.000 -0.155 0.000 1.029 1004 A HN 0.439 nan 8.150 nan 0.000 0.488 1005 H N 1.353 120.408 119.070 -0.025 0.000 2.894 1005 H HA 0.409 4.966 4.556 0.001 0.000 0.367 1005 H C -2.671 172.637 175.328 -0.033 0.000 1.144 1005 H CA -1.309 54.724 56.048 -0.025 0.000 1.180 1005 H CB 1.941 31.689 29.762 -0.023 0.000 1.758 1005 H HN 0.549 nan 8.280 nan 0.000 0.541 1006 P HA 0.136 nan 4.420 nan 0.000 0.272 1006 P C -2.496 174.814 177.300 0.016 0.000 1.240 1006 P CA -1.144 61.973 63.100 0.029 0.000 0.791 1006 P CB 0.138 31.852 31.700 0.025 0.000 0.978 1007 P HA 0.000 nan 4.420 nan 0.000 0.216 1007 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 1007 P CB 0.000 31.681 31.700 -0.032 0.000 0.726