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 3h2u_1_A DATA FIRST_RESID 882 DATA SEQUENCE DEEFPEQKAG EVINQPMMMA ARQLHDEARK WSSKGNDIIA AAKRMALLMA DATA SEQUENCE EMSRLVRGGS GTKRALIQCA KDIAKASDEV TRLAKEVAKQ CTDKRIRTNL DATA SEQUENCE LQVCERIPTI STQLKILSTV KATMLGRTNI SDEESEQATE MLVHNAQNLM DATA SEQUENCE QSVKETVREA EAASIKIRTD AGFTLRWVRK TP 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 882 D HA 0.000 nan 4.640 nan 0.000 0.175 882 D C 0.000 176.380 176.300 0.134 0.000 2.045 882 D CA 0.000 54.054 54.000 0.091 0.000 0.868 882 D CB 0.000 40.858 40.800 0.097 0.000 0.688 883 E N 1.767 122.059 120.200 0.154 0.000 2.760 883 E HA 0.025 4.375 4.350 0.000 0.000 0.268 883 E C 0.256 177.041 176.600 0.309 0.000 0.935 883 E CA 0.521 57.022 56.400 0.168 0.000 0.960 883 E CB 0.128 29.897 29.700 0.114 0.000 0.931 883 E HN 0.159 nan 8.360 nan 0.000 0.483 884 E N 1.134 121.476 120.200 0.236 0.000 2.425 884 E HA 0.047 4.398 4.350 0.000 0.000 0.258 884 E C -0.715 176.071 176.600 0.309 0.000 1.151 884 E CA -0.144 56.444 56.400 0.313 0.000 0.958 884 E CB 0.282 30.087 29.700 0.175 0.000 0.968 884 E HN 0.483 nan 8.360 nan 0.000 0.451 885 F N 3.457 123.449 119.950 0.069 0.000 2.390 885 F HA 0.221 4.748 4.527 0.000 0.000 0.361 885 F C -1.421 174.369 175.800 -0.017 0.000 1.124 885 F CA -2.107 55.853 58.000 -0.067 0.000 1.149 885 F CB 0.582 39.537 39.000 -0.075 0.000 1.160 885 F HN 0.196 nan 8.300 nan 0.000 0.501 886 P HA 0.032 nan 4.420 nan 0.000 0.270 886 P C -0.814 176.505 177.300 0.032 0.000 1.227 886 P CA -0.163 62.939 63.100 0.003 0.000 0.788 886 P CB 0.733 32.394 31.700 -0.066 0.000 0.926 887 E N -0.560 119.657 120.200 0.029 0.000 2.561 887 E HA 0.299 4.649 4.350 0.000 0.000 0.254 887 E C 0.370 176.980 176.600 0.017 0.000 1.213 887 E CA -0.910 55.513 56.400 0.039 0.000 0.995 887 E CB 0.272 29.994 29.700 0.036 0.000 1.233 887 E HN 0.358 nan 8.360 nan 0.000 0.556 888 Q N 0.029 119.842 119.800 0.022 0.000 2.272 888 Q HA 0.276 4.616 4.340 0.000 0.000 0.192 888 Q C -0.317 175.686 176.000 0.004 0.000 1.059 888 Q CA -0.063 55.747 55.803 0.011 0.000 1.084 888 Q CB 0.694 29.444 28.738 0.019 0.000 1.139 888 Q HN 0.455 nan 8.270 nan 0.000 0.593 889 K N -1.735 118.666 120.400 0.001 0.000 1.898 889 K HA 0.264 4.584 4.320 0.000 0.000 0.251 889 K C 0.720 177.320 176.600 -0.001 0.000 0.625 889 K CA -0.021 56.265 56.287 -0.002 0.000 0.463 889 K CB -0.575 31.921 32.500 -0.007 0.000 1.666 889 K HN 0.476 nan 8.250 nan 0.000 0.513 890 A N 0.550 123.368 122.820 -0.004 0.000 1.883 890 A HA -0.018 4.302 4.320 0.000 0.000 0.217 890 A C 1.606 179.189 177.584 -0.002 0.000 1.186 890 A CA 2.819 54.855 52.037 -0.002 0.000 0.624 890 A CB -0.784 18.214 19.000 -0.004 0.000 0.822 890 A HN 0.702 nan 8.150 nan 0.000 0.444 891 G N -3.147 105.650 108.800 -0.004 0.000 2.641 891 G HA2 0.404 4.364 3.960 0.000 0.000 0.211 891 G HA3 0.404 4.364 3.960 0.000 0.000 0.211 891 G C -0.062 174.831 174.900 -0.011 0.000 1.338 891 G CA 0.790 45.885 45.100 -0.008 0.000 0.572 891 G HN 0.381 nan 8.290 nan 0.000 1.023 892 E N -0.531 119.662 120.200 -0.012 0.000 2.437 892 E HA -0.108 4.242 4.350 0.000 0.000 0.271 892 E C -0.942 175.656 176.600 -0.004 0.000 1.142 892 E CA -0.071 56.323 56.400 -0.010 0.000 0.829 892 E CB -1.425 28.269 29.700 -0.010 0.000 1.208 892 E HN 0.311 nan 8.360 nan 0.000 0.434 893 V N 3.630 123.541 119.914 -0.004 0.000 2.318 893 V HA 0.687 4.807 4.120 0.000 0.000 0.271 893 V C 0.749 176.843 176.094 0.000 0.000 1.030 893 V CA 0.037 62.337 62.300 -0.001 0.000 0.844 893 V CB 0.142 31.964 31.823 -0.001 0.000 1.015 893 V HN 0.422 nan 8.190 nan 0.000 0.460 894 I N 1.397 121.970 120.570 0.005 0.000 3.181 894 I HA 0.608 4.779 4.170 0.000 0.000 0.311 894 I C -0.954 175.173 176.117 0.016 0.000 1.287 894 I CA -1.119 60.186 61.300 0.009 0.000 0.958 894 I CB 2.651 40.657 38.000 0.009 0.000 1.294 894 I HN 0.433 nan 8.210 nan 0.000 0.467 895 N N 1.875 120.588 118.700 0.021 0.000 2.426 895 N HA 0.284 5.024 4.740 0.000 0.000 0.257 895 N C 0.365 175.893 175.510 0.031 0.000 1.002 895 N CA -0.333 52.732 53.050 0.024 0.000 0.942 895 N CB 1.519 40.022 38.487 0.026 0.000 1.112 895 N HN 0.677 nan 8.380 nan 0.000 0.499 896 Q N 3.151 122.969 119.800 0.030 0.000 2.046 896 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 896 Q C -0.911 175.112 176.000 0.039 0.000 0.975 896 Q CA 1.574 57.398 55.803 0.035 0.000 0.836 896 Q CB -0.431 28.325 28.738 0.030 0.000 0.896 896 Q HN 0.646 nan 8.270 nan 0.000 0.428 897 P HA -0.168 nan 4.420 nan 0.000 0.218 897 P C 0.985 178.306 177.300 0.035 0.000 1.148 897 P CA 1.337 64.457 63.100 0.033 0.000 0.822 897 P CB 0.041 31.761 31.700 0.034 0.000 0.784 898 M N -2.338 117.285 119.600 0.038 0.000 2.156 898 M HA -0.108 4.372 4.480 0.000 0.000 0.264 898 M C 2.085 178.420 176.300 0.059 0.000 1.067 898 M CA 1.600 56.925 55.300 0.041 0.000 1.131 898 M CB -0.410 32.214 32.600 0.040 0.000 1.368 898 M HN -0.103 nan 8.290 nan 0.000 0.416 899 M N -0.286 119.358 119.600 0.072 0.000 2.229 899 M HA -0.168 4.312 4.480 0.000 0.000 0.264 899 M C 1.935 178.304 176.300 0.116 0.000 1.063 899 M CA 1.660 57.032 55.300 0.120 0.000 1.114 899 M CB -0.225 32.443 32.600 0.113 0.000 1.387 899 M HN 0.217 nan 8.290 nan 0.000 0.420 900 M N 0.044 119.685 119.600 0.068 0.000 2.077 900 M HA 0.015 4.495 4.480 0.000 0.000 0.261 900 M C 2.105 178.410 176.300 0.009 0.000 1.070 900 M CA 2.153 57.477 55.300 0.040 0.000 1.125 900 M CB -0.997 31.622 32.600 0.031 0.000 1.339 900 M HN 0.324 nan 8.290 nan 0.000 0.409 901 A N -0.180 122.648 122.820 0.013 0.000 1.892 901 A HA -0.079 4.241 4.320 0.000 0.000 0.218 901 A C 2.388 179.961 177.584 -0.018 0.000 1.188 901 A CA 2.520 54.556 52.037 -0.003 0.000 0.631 901 A CB -1.584 17.418 19.000 0.004 0.000 0.822 901 A HN 0.652 nan 8.150 nan 0.000 0.447 902 A N -0.294 122.529 122.820 0.004 0.000 1.865 902 A HA -0.231 4.089 4.320 0.000 0.000 0.217 902 A C 2.260 179.713 177.584 -0.218 0.000 1.191 902 A CA 2.116 54.145 52.037 -0.014 0.000 0.623 902 A CB -0.586 18.489 19.000 0.126 0.000 0.826 902 A HN 0.594 nan 8.150 nan 0.000 0.444 903 R N -0.920 119.407 120.500 -0.288 0.000 2.091 903 R HA -0.234 4.106 4.340 0.000 0.000 0.238 903 R C 2.329 178.475 176.300 -0.256 0.000 1.136 903 R CA 2.006 57.793 56.100 -0.522 0.000 0.959 903 R CB -0.328 29.839 30.300 -0.222 0.000 0.856 903 R HN 0.555 nan 8.270 nan 0.000 0.437 904 Q N 0.142 119.868 119.800 -0.123 0.000 2.061 904 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 904 Q C 1.917 177.882 176.000 -0.059 0.000 0.984 904 Q CA 1.724 57.486 55.803 -0.068 0.000 0.846 904 Q CB -0.242 28.474 28.738 -0.036 0.000 0.902 904 Q HN 0.300 nan 8.270 nan 0.000 0.421 905 L N -0.414 120.775 121.223 -0.057 0.000 2.027 905 L HA -0.173 4.167 4.340 0.000 0.000 0.206 905 L C 2.187 179.043 176.870 -0.023 0.000 1.074 905 L CA 2.010 56.839 54.840 -0.018 0.000 0.745 905 L CB -0.916 41.145 42.059 0.004 0.000 0.898 905 L HN 0.443 nan 8.230 nan 0.000 0.433 906 H N -0.484 118.461 119.070 -0.208 0.000 2.319 906 H HA -0.203 4.353 4.556 0.000 0.000 0.297 906 H C 1.526 176.775 175.328 -0.131 0.000 1.097 906 H CA 2.111 58.023 56.048 -0.228 0.000 1.285 906 H CB 0.136 29.531 29.762 -0.612 0.000 1.368 906 H HN 0.406 nan 8.280 nan 0.000 0.495 907 D N -0.012 120.293 120.400 -0.158 0.000 2.178 907 D HA -0.135 4.505 4.640 0.000 0.000 0.201 907 D C 2.193 178.433 176.300 -0.100 0.000 0.980 907 D CA 1.075 54.990 54.000 -0.140 0.000 0.842 907 D CB -0.159 40.600 40.800 -0.068 0.000 0.948 907 D HN 0.509 nan 8.370 nan 0.000 0.472 908 E N 1.000 121.179 120.200 -0.034 0.000 2.033 908 E HA 0.007 4.357 4.350 0.000 0.000 0.189 908 E C 1.948 178.646 176.600 0.164 0.000 0.979 908 E CA 1.305 57.745 56.400 0.066 0.000 0.802 908 E CB -0.350 29.406 29.700 0.094 0.000 0.763 908 E HN 0.069 nan 8.360 nan 0.000 0.449 909 A N 1.334 124.232 122.820 0.131 0.000 1.978 909 A HA -0.223 4.097 4.320 0.000 0.000 0.220 909 A C 2.252 179.907 177.584 0.118 0.000 1.170 909 A CA 1.918 54.082 52.037 0.211 0.000 0.636 909 A CB -0.766 18.295 19.000 0.101 0.000 0.810 909 A HN 0.345 nan 8.150 nan 0.000 0.448 910 R N 0.628 121.056 120.500 -0.120 0.000 2.096 910 R HA -0.168 4.172 4.340 0.000 0.000 0.235 910 R C 1.620 177.830 176.300 -0.150 0.000 1.127 910 R CA 1.940 57.910 56.100 -0.217 0.000 0.968 910 R CB -0.413 29.648 30.300 -0.399 0.000 0.861 910 R HN 0.511 nan 8.270 nan 0.000 0.440 911 K N -0.641 119.610 120.400 -0.248 0.000 2.442 911 K HA -0.087 4.233 4.320 0.000 0.000 0.198 911 K C -0.277 175.968 176.600 -0.591 0.000 1.044 911 K CA 0.673 56.670 56.287 -0.483 0.000 0.948 911 K CB -0.039 31.998 32.500 -0.771 0.000 0.762 911 K HN 0.203 nan 8.250 nan 0.000 0.472 912 W N 0.686 122.000 121.300 0.023 0.000 2.706 912 W HA 0.292 4.952 4.660 0.000 0.000 0.346 912 W C 0.231 176.743 176.519 -0.012 0.000 1.071 912 W CA -1.075 56.294 57.345 0.041 0.000 1.206 912 W CB 1.352 30.874 29.460 0.104 0.000 1.413 912 W HN -0.266 nan 8.180 nan 0.000 0.542 913 S N 0.495 116.343 115.700 0.247 0.000 2.565 913 S HA 0.149 4.619 4.470 0.000 0.000 0.276 913 S C 0.785 175.408 174.600 0.039 0.000 1.326 913 S CA -0.277 57.985 58.200 0.103 0.000 1.045 913 S CB 0.846 64.088 63.200 0.069 0.000 0.918 913 S HN 0.455 nan 8.310 nan 0.000 0.505 914 S N 2.906 118.610 115.700 0.006 0.000 2.501 914 S HA 0.148 4.618 4.470 0.000 0.000 0.220 914 S C 0.633 175.192 174.600 -0.068 0.000 0.997 914 S CA -0.023 58.154 58.200 -0.037 0.000 0.919 914 S CB 0.007 63.202 63.200 -0.009 0.000 0.778 914 S HN 0.594 nan 8.310 nan 0.000 0.523 915 K N 1.931 122.302 120.400 -0.048 0.000 2.395 915 K HA 0.180 4.500 4.320 0.000 0.000 0.283 915 K C 0.973 177.512 176.600 -0.101 0.000 1.068 915 K CA 0.616 56.869 56.287 -0.057 0.000 1.039 915 K CB 0.068 32.548 32.500 -0.033 0.000 0.924 915 K HN 0.404 nan 8.250 nan 0.000 0.468 916 G N 3.227 111.959 108.800 -0.114 0.000 2.157 916 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 916 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 916 G C -0.020 174.731 174.900 -0.247 0.000 0.979 916 G CA 0.127 45.133 45.100 -0.157 0.000 0.650 916 G HN 0.620 nan 8.290 nan 0.000 0.529 917 N N 0.358 118.910 118.700 -0.247 0.000 2.640 917 N HA 0.346 5.086 4.740 0.000 0.000 0.262 917 N C 0.169 175.550 175.510 -0.214 0.000 1.174 917 N CA -0.378 52.461 53.050 -0.352 0.000 0.791 917 N CB 1.177 39.283 38.487 -0.635 0.000 1.279 917 N HN -0.048 nan 8.380 nan 0.000 0.535 918 D N 2.394 122.721 120.400 -0.122 0.000 2.277 918 D HA 0.103 4.743 4.640 0.000 0.000 0.208 918 D C 1.827 178.106 176.300 -0.035 0.000 0.962 918 D CA 0.389 54.360 54.000 -0.048 0.000 0.865 918 D CB 0.693 41.496 40.800 0.005 0.000 0.939 918 D HN 0.610 nan 8.370 nan 0.000 0.510 919 I N 0.571 121.108 120.570 -0.054 0.000 2.252 919 I HA -0.216 3.954 4.170 0.000 0.000 0.245 919 I C 2.034 178.139 176.117 -0.019 0.000 1.102 919 I CA 0.508 61.802 61.300 -0.011 0.000 1.385 919 I CB 0.066 38.085 38.000 0.032 0.000 1.064 919 I HN -0.014 nan 8.210 nan 0.000 0.414 920 I N 0.977 121.489 120.570 -0.097 0.000 2.252 920 I HA -0.216 3.954 4.170 0.000 0.000 0.245 920 I C 2.866 178.987 176.117 0.007 0.000 1.102 920 I CA 1.560 62.837 61.300 -0.038 0.000 1.385 920 I CB -1.518 36.426 38.000 -0.092 0.000 1.064 920 I HN 0.146 nan 8.210 nan 0.000 0.414 921 A N 0.918 123.726 122.820 -0.019 0.000 1.883 921 A HA -0.177 4.143 4.320 0.000 0.000 0.217 921 A C 2.548 180.148 177.584 0.026 0.000 1.186 921 A CA 2.286 54.328 52.037 0.007 0.000 0.624 921 A CB -0.856 18.140 19.000 -0.007 0.000 0.822 921 A HN 0.416 nan 8.150 nan 0.000 0.444 922 A N -0.414 122.419 122.820 0.021 0.000 1.930 922 A HA 0.234 4.554 4.320 0.000 0.000 0.217 922 A C 2.485 180.096 177.584 0.045 0.000 1.175 922 A CA 1.878 53.933 52.037 0.031 0.000 0.627 922 A CB -0.952 18.062 19.000 0.024 0.000 0.815 922 A HN 1.071 nan 8.150 nan 0.000 0.443 923 A N 0.070 122.920 122.820 0.050 0.000 1.933 923 A HA -0.178 4.142 4.320 0.000 0.000 0.218 923 A C 2.099 179.732 177.584 0.082 0.000 1.175 923 A CA 1.826 53.902 52.037 0.064 0.000 0.628 923 A CB -0.412 18.633 19.000 0.075 0.000 0.814 923 A HN 0.551 nan 8.150 nan 0.000 0.444 924 K N -0.799 119.655 120.400 0.089 0.000 2.097 924 K HA -0.078 4.242 4.320 0.000 0.000 0.205 924 K C 2.326 179.006 176.600 0.134 0.000 1.050 924 K CA 1.218 57.582 56.287 0.128 0.000 0.938 924 K CB -0.158 32.410 32.500 0.114 0.000 0.718 924 K HN 0.372 nan 8.250 nan 0.000 0.442 925 R N 0.509 121.065 120.500 0.092 0.000 2.075 925 R HA -0.006 4.334 4.340 0.000 0.000 0.232 925 R C 2.382 178.730 176.300 0.078 0.000 1.126 925 R CA 1.433 57.579 56.100 0.078 0.000 0.963 925 R CB -0.164 30.169 30.300 0.054 0.000 0.858 925 R HN 0.186 nan 8.270 nan 0.000 0.435 926 M N -0.219 119.424 119.600 0.071 0.000 2.108 926 M HA -0.165 4.315 4.480 0.000 0.000 0.261 926 M C 2.507 178.855 176.300 0.080 0.000 1.066 926 M CA 1.869 57.207 55.300 0.064 0.000 1.107 926 M CB -0.330 32.300 32.600 0.051 0.000 1.356 926 M HN 0.229 nan 8.290 nan 0.000 0.406 927 A N 0.410 123.292 122.820 0.102 0.000 1.877 927 A HA -0.134 4.186 4.320 0.000 0.000 0.216 927 A C 1.990 179.685 177.584 0.185 0.000 1.186 927 A CA 1.320 53.430 52.037 0.121 0.000 0.620 927 A CB -0.733 18.348 19.000 0.135 0.000 0.822 927 A HN 0.338 nan 8.150 nan 0.000 0.443 928 L N -0.445 120.894 121.223 0.193 0.000 2.079 928 L HA -0.121 4.219 4.340 0.000 0.000 0.210 928 L C 2.471 179.402 176.870 0.101 0.000 1.081 928 L CA 1.402 56.339 54.840 0.162 0.000 0.752 928 L CB -1.335 40.795 42.059 0.118 0.000 0.896 928 L HN 0.370 nan 8.230 nan 0.000 0.433 929 L N -1.990 119.284 121.223 0.084 0.000 2.093 929 L HA -0.205 4.135 4.340 0.000 0.000 0.208 929 L C 2.432 179.337 176.870 0.059 0.000 1.085 929 L CA 0.654 55.528 54.840 0.057 0.000 0.755 929 L CB -0.370 41.717 42.059 0.047 0.000 0.904 929 L HN 0.256 nan 8.230 nan 0.000 0.435 930 M N -0.080 119.565 119.600 0.075 0.000 2.229 930 M HA -0.105 4.375 4.480 0.000 0.000 0.264 930 M C 2.224 178.576 176.300 0.087 0.000 1.063 930 M CA 1.819 57.161 55.300 0.071 0.000 1.114 930 M CB -0.645 31.996 32.600 0.068 0.000 1.387 930 M HN 0.191 nan 8.290 nan 0.000 0.420 931 A N -0.480 122.415 122.820 0.124 0.000 1.873 931 A HA -0.211 4.109 4.320 0.000 0.000 0.215 931 A C 2.148 179.756 177.584 0.040 0.000 1.186 931 A CA 1.938 54.043 52.037 0.113 0.000 0.616 931 A CB -0.967 18.101 19.000 0.113 0.000 0.823 931 A HN 0.669 nan 8.150 nan 0.000 0.442 932 E N -0.741 119.476 120.200 0.029 0.000 2.110 932 E HA -0.230 4.120 4.350 0.000 0.000 0.193 932 E C 2.010 178.620 176.600 0.017 0.000 0.988 932 E CA 1.367 57.773 56.400 0.010 0.000 0.804 932 E CB -0.233 29.473 29.700 0.009 0.000 0.745 932 E HN 0.626 nan 8.360 nan 0.000 0.458 933 M N 0.833 120.450 119.600 0.028 0.000 2.159 933 M HA -0.167 4.313 4.480 0.000 0.000 0.263 933 M C 2.412 178.727 176.300 0.025 0.000 1.063 933 M CA 1.843 57.159 55.300 0.026 0.000 1.110 933 M CB -0.131 32.487 32.600 0.030 0.000 1.374 933 M HN 0.198 nan 8.290 nan 0.000 0.411 934 S N -0.247 115.472 115.700 0.032 0.000 2.469 934 S HA -0.136 4.334 4.470 0.000 0.000 0.238 934 S C 1.713 176.324 174.600 0.018 0.000 0.998 934 S CA 0.990 59.209 58.200 0.031 0.000 0.957 934 S CB -0.262 62.965 63.200 0.045 0.000 0.764 934 S HN 0.559 nan 8.310 nan 0.000 0.514 935 R N 0.026 120.532 120.500 0.011 0.000 2.074 935 R HA 0.372 4.712 4.340 0.000 0.000 0.218 935 R C 2.371 178.674 176.300 0.005 0.000 1.137 935 R CA 0.959 57.061 56.100 0.003 0.000 0.998 935 R CB -0.460 29.836 30.300 -0.006 0.000 0.895 935 R HN 0.345 nan 8.270 nan 0.000 0.442 936 L N 0.401 121.628 121.223 0.007 0.000 2.043 936 L HA -0.189 4.152 4.340 0.000 0.000 0.212 936 L C 2.278 179.154 176.870 0.009 0.000 1.075 936 L CA 1.017 55.861 54.840 0.007 0.000 0.752 936 L CB -0.426 41.638 42.059 0.009 0.000 0.891 936 L HN 0.091 nan 8.230 nan 0.000 0.432 937 V N -0.207 119.714 119.914 0.012 0.000 3.078 937 V HA -0.146 3.974 4.120 0.000 0.000 0.265 937 V C 2.130 178.231 176.094 0.012 0.000 1.122 937 V CA 1.166 63.474 62.300 0.014 0.000 1.141 937 V CB -0.623 31.211 31.823 0.018 0.000 0.735 937 V HN 0.349 nan 8.190 nan 0.000 0.498 938 R N 0.277 120.783 120.500 0.009 0.000 2.335 938 R HA 0.295 4.635 4.340 0.000 0.000 0.223 938 R C 0.956 177.259 176.300 0.006 0.000 0.940 938 R CA 0.659 56.764 56.100 0.008 0.000 1.086 938 R CB -0.525 29.779 30.300 0.006 0.000 1.073 938 R HN 0.566 nan 8.270 nan 0.000 0.504 939 G N -0.451 108.353 108.800 0.006 0.000 2.828 939 G HA2 0.057 4.017 3.960 0.000 0.000 0.463 939 G HA3 0.057 4.017 3.960 0.000 0.000 0.463 939 G C -0.011 174.890 174.900 0.003 0.000 1.394 939 G CA -0.308 44.795 45.100 0.005 0.000 0.862 939 G HN 0.629 nan 8.290 nan 0.000 0.540 940 G N -2.002 106.799 108.800 0.002 0.000 2.353 940 G HA2 0.490 4.451 3.960 0.000 0.000 0.424 940 G HA3 0.490 4.451 3.960 0.000 0.000 0.424 940 G C -0.004 174.896 174.900 0.001 0.000 1.320 940 G CA 0.620 45.720 45.100 0.001 0.000 0.995 940 G HN 2.237 nan 8.290 nan 0.000 0.580 941 S N -0.065 115.635 115.700 -0.000 0.000 2.498 941 S HA 0.484 4.954 4.470 0.000 0.000 0.281 941 S C 1.675 176.275 174.600 -0.000 0.000 1.265 941 S CA 1.699 59.899 58.200 -0.000 0.000 1.071 941 S CB 0.040 63.239 63.200 -0.001 0.000 0.894 941 S HN 2.644 nan 8.310 nan 0.000 0.491 942 G N 3.633 112.433 108.800 0.001 0.000 2.166 942 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 942 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 942 G C 0.898 175.799 174.900 0.002 0.000 0.986 942 G CA 1.210 46.310 45.100 0.001 0.000 0.683 942 G HN 1.200 nan 8.290 nan 0.000 0.527 943 T N -1.434 113.121 114.554 0.002 0.000 2.915 943 T HA -0.037 4.313 4.350 0.000 0.000 0.269 943 T C 2.084 176.787 174.700 0.005 0.000 1.071 943 T CA 1.901 64.003 62.100 0.004 0.000 1.132 943 T CB -0.080 68.790 68.868 0.004 0.000 0.878 943 T HN 0.779 nan 8.240 nan 0.000 0.479 944 K N 1.247 121.650 120.400 0.005 0.000 1.973 944 K HA -0.106 4.214 4.320 0.000 0.000 0.212 944 K C 2.672 179.275 176.600 0.006 0.000 1.047 944 K CA 0.919 57.209 56.287 0.005 0.000 0.937 944 K CB -0.249 32.254 32.500 0.005 0.000 0.721 944 K HN 0.173 nan 8.250 nan 0.000 0.440 945 R N 0.306 120.809 120.500 0.005 0.000 2.091 945 R HA -0.138 4.202 4.340 0.000 0.000 0.238 945 R C 2.528 178.831 176.300 0.005 0.000 1.136 945 R CA 1.451 57.554 56.100 0.005 0.000 0.959 945 R CB -0.652 29.650 30.300 0.004 0.000 0.856 945 R HN 0.451 nan 8.270 nan 0.000 0.437 946 A N 1.400 124.224 122.820 0.005 0.000 1.883 946 A HA -0.184 4.136 4.320 0.000 0.000 0.217 946 A C 2.139 179.728 177.584 0.008 0.000 1.186 946 A CA 1.348 53.389 52.037 0.006 0.000 0.624 946 A CB -0.547 18.456 19.000 0.004 0.000 0.822 946 A HN 0.274 nan 8.150 nan 0.000 0.444 947 L N -0.444 120.784 121.223 0.008 0.000 2.141 947 L HA -0.028 4.312 4.340 0.000 0.000 0.209 947 L C 2.089 178.966 176.870 0.011 0.000 1.094 947 L CA 1.529 56.376 54.840 0.010 0.000 0.763 947 L CB -0.395 41.671 42.059 0.011 0.000 0.908 947 L HN 0.403 nan 8.230 nan 0.000 0.437 948 I N -0.809 119.766 120.570 0.010 0.000 2.202 948 I HA -0.249 3.921 4.170 0.000 0.000 0.242 948 I C 2.519 178.642 176.117 0.010 0.000 1.091 948 I CA 1.141 62.446 61.300 0.010 0.000 1.368 948 I CB -0.277 37.728 38.000 0.008 0.000 1.058 948 I HN 0.333 nan 8.210 nan 0.000 0.410 949 Q N 0.255 120.060 119.800 0.009 0.000 2.084 949 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 949 Q C 2.368 178.375 176.000 0.011 0.000 0.978 949 Q CA 1.926 57.735 55.803 0.009 0.000 0.844 949 Q CB -0.903 27.840 28.738 0.008 0.000 0.898 949 Q HN 0.594 nan 8.270 nan 0.000 0.426 950 C N -0.197 119.111 119.300 0.012 0.000 2.398 950 C HA -0.174 4.286 4.460 0.000 0.000 0.276 950 C C 2.673 177.673 174.990 0.017 0.000 1.222 950 C CA 1.472 60.499 59.018 0.015 0.000 1.746 950 C CB -1.423 26.327 27.740 0.016 0.000 2.039 950 C HN 0.635 nan 8.230 nan 0.000 0.470 951 A N -0.194 122.635 122.820 0.016 0.000 1.933 951 A HA -0.181 4.139 4.320 0.000 0.000 0.218 951 A C 2.230 179.822 177.584 0.014 0.000 1.175 951 A CA 1.881 53.928 52.037 0.016 0.000 0.628 951 A CB -0.577 18.432 19.000 0.015 0.000 0.814 951 A HN 0.785 nan 8.150 nan 0.000 0.444 952 K N -0.436 119.971 120.400 0.012 0.000 2.057 952 K HA -0.127 4.193 4.320 0.000 0.000 0.206 952 K C 1.512 178.120 176.600 0.012 0.000 1.050 952 K CA 1.367 57.660 56.287 0.011 0.000 0.935 952 K CB -0.234 32.272 32.500 0.009 0.000 0.715 952 K HN 0.407 nan 8.250 nan 0.000 0.439 953 D N 1.115 121.523 120.400 0.014 0.000 2.104 953 D HA -0.153 4.487 4.640 0.000 0.000 0.194 953 D C 1.933 178.245 176.300 0.018 0.000 0.994 953 D CA 1.135 55.145 54.000 0.016 0.000 0.830 953 D CB -0.264 40.547 40.800 0.018 0.000 0.959 953 D HN 0.171 nan 8.370 nan 0.000 0.452 954 I N 1.308 121.890 120.570 0.020 0.000 2.179 954 I HA -0.271 3.899 4.170 0.000 0.000 0.242 954 I C 2.546 178.674 176.117 0.018 0.000 1.088 954 I CA 1.091 62.404 61.300 0.022 0.000 1.357 954 I CB -0.281 37.733 38.000 0.023 0.000 1.051 954 I HN -0.079 nan 8.210 nan 0.000 0.409 955 A N 0.736 123.565 122.820 0.014 0.000 1.883 955 A HA -0.295 4.025 4.320 0.000 0.000 0.217 955 A C 2.408 179.998 177.584 0.010 0.000 1.186 955 A CA 2.143 54.186 52.037 0.011 0.000 0.624 955 A CB -0.616 18.390 19.000 0.010 0.000 0.822 955 A HN 0.368 nan 8.150 nan 0.000 0.444 956 K N -0.509 119.897 120.400 0.010 0.000 2.057 956 K HA -0.096 4.224 4.320 0.000 0.000 0.207 956 K C 2.153 178.759 176.600 0.010 0.000 1.049 956 K CA 1.216 57.508 56.287 0.008 0.000 0.931 956 K CB -0.313 32.192 32.500 0.008 0.000 0.714 956 K HN 0.392 nan 8.250 nan 0.000 0.440 957 A N 0.838 123.667 122.820 0.015 0.000 1.930 957 A HA -0.156 4.164 4.320 0.000 0.000 0.217 957 A C 2.098 179.693 177.584 0.017 0.000 1.175 957 A CA 2.068 54.115 52.037 0.018 0.000 0.627 957 A CB -0.763 18.252 19.000 0.025 0.000 0.815 957 A HN 0.556 nan 8.150 nan 0.000 0.443 958 S N 0.159 115.868 115.700 0.016 0.000 2.399 958 S HA -0.208 4.262 4.470 0.000 0.000 0.231 958 S C 1.443 176.049 174.600 0.009 0.000 1.022 958 S CA 1.541 59.750 58.200 0.014 0.000 0.983 958 S CB -0.522 62.685 63.200 0.012 0.000 0.803 958 S HN 0.512 nan 8.310 nan 0.000 0.480 959 D N 1.498 121.901 120.400 0.005 0.000 2.097 959 D HA -0.106 4.534 4.640 0.000 0.000 0.195 959 D C 2.004 178.302 176.300 -0.004 0.000 0.989 959 D CA 1.426 55.425 54.000 -0.001 0.000 0.827 959 D CB -0.551 40.248 40.800 -0.003 0.000 0.966 959 D HN 0.663 nan 8.370 nan 0.000 0.456 960 E N 0.329 120.530 120.200 0.000 0.000 2.070 960 E HA -0.159 4.191 4.350 0.000 0.000 0.197 960 E C 2.222 178.827 176.600 0.007 0.000 1.004 960 E CA 0.862 57.263 56.400 0.000 0.000 0.805 960 E CB 0.121 29.825 29.700 0.007 0.000 0.744 960 E HN 0.003 nan 8.360 nan 0.000 0.451 961 V N 0.714 120.638 119.914 0.017 0.000 2.287 961 V HA -0.298 3.822 4.120 0.000 0.000 0.248 961 V C 2.368 178.476 176.094 0.024 0.000 1.053 961 V CA 2.279 64.596 62.300 0.028 0.000 1.027 961 V CB -0.805 31.038 31.823 0.032 0.000 0.646 961 V HN 0.396 nan 8.190 nan 0.000 0.447 962 T N -0.104 114.456 114.554 0.011 0.000 2.674 962 T HA -0.241 4.109 4.350 0.000 0.000 0.265 962 T C 1.989 176.682 174.700 -0.013 0.000 1.039 962 T CA 1.859 63.960 62.100 0.002 0.000 1.150 962 T CB -0.320 68.546 68.868 -0.003 0.000 0.864 962 T HN 0.473 nan 8.240 nan 0.000 0.427 963 R N 0.940 121.424 120.500 -0.026 0.000 2.080 963 R HA -0.062 4.278 4.340 0.000 0.000 0.236 963 R C 2.418 178.661 176.300 -0.094 0.000 1.137 963 R CA 1.473 57.538 56.100 -0.060 0.000 0.943 963 R CB -0.595 29.669 30.300 -0.059 0.000 0.846 963 R HN 0.358 nan 8.270 nan 0.000 0.431 964 L N 0.433 121.621 121.223 -0.059 0.000 2.083 964 L HA -0.097 4.243 4.340 0.000 0.000 0.209 964 L C 2.774 179.676 176.870 0.053 0.000 1.083 964 L CA 1.220 56.039 54.840 -0.035 0.000 0.752 964 L CB -0.527 41.586 42.059 0.088 0.000 0.899 964 L HN 0.399 nan 8.230 nan 0.000 0.433 965 A N -0.047 122.806 122.820 0.056 0.000 2.015 965 A HA -0.178 4.142 4.320 0.000 0.000 0.219 965 A C 2.268 179.880 177.584 0.047 0.000 1.163 965 A CA 1.370 53.454 52.037 0.079 0.000 0.646 965 A CB -0.233 18.802 19.000 0.059 0.000 0.806 965 A HN 0.334 nan 8.150 nan 0.000 0.448 966 K N -0.520 119.877 120.400 -0.004 0.000 2.167 966 K HA -0.036 4.284 4.320 0.000 0.000 0.203 966 K C 1.700 178.278 176.600 -0.038 0.000 1.052 966 K CA 0.895 57.170 56.287 -0.020 0.000 0.956 966 K CB 0.003 32.480 32.500 -0.039 0.000 0.735 966 K HN 0.296 nan 8.250 nan 0.000 0.451 967 E N 0.746 120.875 120.200 -0.117 0.000 2.110 967 E HA -0.132 4.218 4.350 0.000 0.000 0.193 967 E C 2.124 178.786 176.600 0.103 0.000 0.988 967 E CA 0.871 57.154 56.400 -0.195 0.000 0.804 967 E CB -0.237 28.945 29.700 -0.864 0.000 0.745 967 E HN 0.040 nan 8.360 nan 0.000 0.458 968 V N 1.595 121.651 119.914 0.237 0.000 2.270 968 V HA -0.241 3.879 4.120 0.000 0.000 0.245 968 V C 2.461 178.637 176.094 0.137 0.000 1.043 968 V CA 1.809 64.275 62.300 0.277 0.000 1.014 968 V CB -0.945 31.037 31.823 0.265 0.000 0.645 968 V HN 0.250 nan 8.190 nan 0.000 0.447 969 A N -0.260 122.611 122.820 0.084 0.000 1.948 969 A HA -0.326 3.994 4.320 0.000 0.000 0.220 969 A C 2.267 179.875 177.584 0.040 0.000 1.177 969 A CA 2.450 54.514 52.037 0.045 0.000 0.636 969 A CB -0.556 18.459 19.000 0.025 0.000 0.815 969 A HN 0.522 nan 8.150 nan 0.000 0.449 970 K N -0.725 119.699 120.400 0.040 0.000 2.147 970 K HA -0.126 4.194 4.320 0.000 0.000 0.205 970 K C 1.835 178.463 176.600 0.046 0.000 1.049 970 K CA 1.520 57.825 56.287 0.030 0.000 0.936 970 K CB -0.016 32.493 32.500 0.015 0.000 0.722 970 K HN 0.517 nan 8.250 nan 0.000 0.446 971 Q N -0.816 119.029 119.800 0.075 0.000 2.319 971 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 971 Q C 0.039 176.070 176.000 0.052 0.000 0.896 971 Q CA 0.059 55.907 55.803 0.075 0.000 0.942 971 Q CB 0.446 29.256 28.738 0.120 0.000 1.083 971 Q HN 0.244 nan 8.270 nan 0.000 0.510 972 C N 2.329 121.655 119.300 0.044 0.000 2.369 972 C HA 0.294 4.754 4.460 0.000 0.000 0.358 972 C C 2.012 177.011 174.990 0.015 0.000 1.274 972 C CA 0.107 59.141 59.018 0.026 0.000 1.935 972 C CB 0.399 28.152 27.740 0.022 0.000 2.431 972 C HN 0.557 nan 8.230 nan 0.000 0.545 973 T N 0.237 114.796 114.554 0.009 0.000 3.129 973 T HA 0.089 4.439 4.350 0.000 0.000 0.251 973 T C 0.281 174.981 174.700 -0.000 0.000 1.117 973 T CA 0.323 62.426 62.100 0.005 0.000 1.034 973 T CB -0.251 68.620 68.868 0.004 0.000 0.968 973 T HN 0.817 nan 8.240 nan 0.000 0.526 974 D N 1.137 121.535 120.400 -0.003 0.000 2.373 974 D HA 0.199 4.839 4.640 0.000 0.000 0.227 974 D C 0.768 177.064 176.300 -0.007 0.000 1.091 974 D CA -0.443 53.553 54.000 -0.008 0.000 0.840 974 D CB 1.275 42.067 40.800 -0.014 0.000 1.060 974 D HN -0.087 nan 8.370 nan 0.000 0.502 975 K N 3.509 123.906 120.400 -0.006 0.000 2.057 975 K HA -0.153 4.167 4.320 0.000 0.000 0.207 975 K C 1.903 178.499 176.600 -0.007 0.000 1.049 975 K CA 0.666 56.950 56.287 -0.005 0.000 0.931 975 K CB 0.021 32.519 32.500 -0.004 0.000 0.714 975 K HN 0.496 nan 8.250 nan 0.000 0.440 976 R N 0.684 121.179 120.500 -0.010 0.000 2.082 976 R HA -0.124 4.216 4.340 0.000 0.000 0.234 976 R C 2.404 178.695 176.300 -0.015 0.000 1.136 976 R CA 1.673 57.766 56.100 -0.012 0.000 0.935 976 R CB -0.376 29.916 30.300 -0.014 0.000 0.842 976 R HN 0.125 nan 8.270 nan 0.000 0.430 977 I N 0.148 120.706 120.570 -0.019 0.000 2.226 977 I HA -0.253 3.917 4.170 0.000 0.000 0.245 977 I C 2.849 178.955 176.117 -0.017 0.000 1.100 977 I CA 1.208 62.493 61.300 -0.025 0.000 1.374 977 I CB -0.345 37.634 38.000 -0.036 0.000 1.057 977 I HN 0.238 nan 8.210 nan 0.000 0.413 978 R N 0.340 120.835 120.500 -0.010 0.000 2.105 978 R HA -0.163 4.177 4.340 0.000 0.000 0.239 978 R C 2.220 178.518 176.300 -0.002 0.000 1.135 978 R CA 1.978 58.077 56.100 -0.002 0.000 0.967 978 R CB -0.196 30.105 30.300 0.002 0.000 0.861 978 R HN 0.289 nan 8.270 nan 0.000 0.442 979 T N 0.311 114.862 114.554 -0.005 0.000 2.732 979 T HA -0.044 4.306 4.350 0.000 0.000 0.261 979 T C 1.320 176.016 174.700 -0.006 0.000 1.040 979 T CA 1.648 63.745 62.100 -0.005 0.000 1.145 979 T CB -0.304 68.561 68.868 -0.005 0.000 0.866 979 T HN 0.497 nan 8.240 nan 0.000 0.427 980 N N 1.093 119.787 118.700 -0.010 0.000 2.104 980 N HA -0.103 4.637 4.740 0.000 0.000 0.190 980 N C 1.736 177.240 175.510 -0.011 0.000 1.024 980 N CA 0.742 53.785 53.050 -0.012 0.000 0.853 980 N CB -0.262 38.214 38.487 -0.019 0.000 1.008 980 N HN 0.090 nan 8.380 nan 0.000 0.424 981 L N 1.398 122.615 121.223 -0.011 0.000 2.012 981 L HA -0.099 4.241 4.340 0.000 0.000 0.210 981 L C 1.936 178.807 176.870 0.001 0.000 1.073 981 L CA 1.447 56.284 54.840 -0.004 0.000 0.748 981 L CB -0.553 41.506 42.059 0.000 0.000 0.891 981 L HN 0.219 nan 8.230 nan 0.000 0.431 982 L N -1.368 119.856 121.223 0.001 0.000 2.017 982 L HA -0.246 4.094 4.340 0.000 0.000 0.208 982 L C 2.590 179.460 176.870 -0.000 0.000 1.073 982 L CA 1.300 56.141 54.840 0.001 0.000 0.745 982 L CB -0.513 41.546 42.059 -0.000 0.000 0.894 982 L HN 0.379 nan 8.230 nan 0.000 0.432 983 Q N -0.271 119.527 119.800 -0.002 0.000 1.927 983 Q HA -0.247 4.093 4.340 0.000 0.000 0.210 983 Q C 2.099 178.099 176.000 -0.001 0.000 1.001 983 Q CA 2.267 58.069 55.803 -0.002 0.000 0.862 983 Q CB -0.623 28.113 28.738 -0.003 0.000 0.934 983 Q HN 0.507 nan 8.270 nan 0.000 0.420 984 V N -0.725 119.187 119.914 -0.003 0.000 3.207 984 V HA -0.176 3.944 4.120 0.000 0.000 0.273 984 V C 1.402 177.496 176.094 0.000 0.000 1.182 984 V CA 1.647 63.945 62.300 -0.003 0.000 1.186 984 V CB -1.338 30.482 31.823 -0.006 0.000 0.801 984 V HN 0.679 nan 8.190 nan 0.000 0.548 985 C N -2.955 116.346 119.300 0.001 0.000 4.015 985 C HA 0.477 4.937 4.460 0.000 0.000 0.323 985 C C 1.594 176.584 174.990 0.001 0.000 1.724 985 C CA 0.389 59.410 59.018 0.004 0.000 1.828 985 C CB -0.113 27.632 27.740 0.009 0.000 3.083 985 C HN 0.485 nan 8.230 nan 0.000 0.640 986 E N 1.368 121.568 120.200 -0.000 0.000 2.478 986 E HA 0.117 4.467 4.350 0.000 0.000 0.194 986 E C 2.333 178.933 176.600 -0.000 0.000 1.045 986 E CA 0.441 56.840 56.400 -0.001 0.000 0.868 986 E CB 0.164 29.863 29.700 -0.002 0.000 0.885 986 E HN 0.755 nan 8.360 nan 0.000 0.505 987 R N -0.256 120.244 120.500 0.000 0.000 2.237 987 R HA 0.164 4.504 4.340 0.000 0.000 0.195 987 R C 1.897 178.197 176.300 0.000 0.000 0.956 987 R CA 0.171 56.272 56.100 0.001 0.000 1.029 987 R CB -0.225 30.075 30.300 0.001 0.000 0.972 987 R HN 0.135 nan 8.270 nan 0.000 0.493 988 I N 2.572 123.141 120.570 -0.000 0.000 2.087 988 I HA -0.243 3.927 4.170 0.000 0.000 0.240 988 I C -0.587 175.531 176.117 0.001 0.000 1.054 988 I CA 1.766 63.066 61.300 0.000 0.000 1.311 988 I CB -1.310 36.692 38.000 0.003 0.000 1.024 988 I HN 0.069 nan 8.210 nan 0.000 0.402 989 P HA -0.142 nan 4.420 nan 0.000 0.216 989 P C 1.579 178.881 177.300 0.003 0.000 1.150 989 P CA 1.639 64.740 63.100 0.002 0.000 0.843 989 P CB -0.161 31.539 31.700 -0.000 0.000 0.787 990 T N -0.214 114.343 114.554 0.004 0.000 2.668 990 T HA -0.097 4.253 4.350 0.000 0.000 0.262 990 T C 1.773 176.478 174.700 0.008 0.000 1.045 990 T CA 1.181 63.285 62.100 0.007 0.000 1.152 990 T CB -1.026 67.847 68.868 0.008 0.000 0.864 990 T HN 0.071 nan 8.240 nan 0.000 0.419 991 I N 1.399 121.971 120.570 0.004 0.000 2.248 991 I HA -0.220 3.950 4.170 0.000 0.000 0.248 991 I C 2.689 178.809 176.117 0.004 0.000 1.107 991 I CA 1.000 62.301 61.300 0.001 0.000 1.373 991 I CB -0.498 37.494 38.000 -0.013 0.000 1.055 991 I HN 0.184 nan 8.210 nan 0.000 0.418 992 S N 0.195 115.897 115.700 0.004 0.000 2.355 992 S HA -0.156 4.314 4.470 0.000 0.000 0.222 992 S C 2.090 176.695 174.600 0.009 0.000 1.031 992 S CA 1.949 60.153 58.200 0.006 0.000 0.993 992 S CB -0.393 62.810 63.200 0.006 0.000 0.859 992 S HN 0.477 nan 8.310 nan 0.000 0.453 993 T N 3.059 117.619 114.554 0.009 0.000 2.652 993 T HA -0.181 4.170 4.350 0.000 0.000 0.267 993 T C 1.903 176.611 174.700 0.013 0.000 1.039 993 T CA 1.418 63.524 62.100 0.010 0.000 1.153 993 T CB -0.503 68.371 68.868 0.008 0.000 0.863 993 T HN 0.497 nan 8.240 nan 0.000 0.428 994 Q N 0.347 120.157 119.800 0.015 0.000 2.181 994 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 994 Q C 2.370 178.383 176.000 0.022 0.000 0.980 994 Q CA 0.951 56.767 55.803 0.021 0.000 0.862 994 Q CB -0.479 28.277 28.738 0.029 0.000 0.905 994 Q HN 0.332 nan 8.270 nan 0.000 0.429 995 L N 1.421 122.655 121.223 0.018 0.000 2.017 995 L HA -0.200 4.140 4.340 0.000 0.000 0.208 995 L C 2.010 178.890 176.870 0.017 0.000 1.073 995 L CA 1.860 56.711 54.840 0.018 0.000 0.745 995 L CB -0.285 41.782 42.059 0.013 0.000 0.894 995 L HN 0.022 nan 8.230 nan 0.000 0.432 996 K N -0.465 119.944 120.400 0.014 0.000 1.991 996 K HA -0.203 4.117 4.320 0.000 0.000 0.212 996 K C 2.088 178.697 176.600 0.014 0.000 1.049 996 K CA 2.104 58.399 56.287 0.013 0.000 0.932 996 K CB -0.523 31.983 32.500 0.011 0.000 0.717 996 K HN 0.285 nan 8.250 nan 0.000 0.441 997 I N 1.496 122.074 120.570 0.014 0.000 2.113 997 I HA -0.365 3.805 4.170 0.000 0.000 0.242 997 I C 2.337 178.464 176.117 0.016 0.000 1.064 997 I CA 1.568 62.877 61.300 0.014 0.000 1.320 997 I CB -0.405 37.604 38.000 0.015 0.000 1.028 997 I HN 0.137 nan 8.210 nan 0.000 0.406 998 L N -0.490 120.745 121.223 0.020 0.000 2.017 998 L HA -0.203 4.137 4.340 0.000 0.000 0.208 998 L C 2.680 179.562 176.870 0.020 0.000 1.073 998 L CA 1.345 56.199 54.840 0.023 0.000 0.745 998 L CB -0.769 41.308 42.059 0.031 0.000 0.894 998 L HN 0.179 nan 8.230 nan 0.000 0.432 999 S N -0.410 115.302 115.700 0.019 0.000 2.359 999 S HA -0.231 4.239 4.470 0.000 0.000 0.223 999 S C 2.024 176.633 174.600 0.014 0.000 1.039 999 S CA 2.107 60.318 58.200 0.017 0.000 1.042 999 S CB -0.578 62.632 63.200 0.016 0.000 0.915 999 S HN 0.471 nan 8.310 nan 0.000 0.439 1000 T N 1.988 116.549 114.554 0.013 0.000 2.720 1000 T HA -0.079 4.271 4.350 0.000 0.000 0.268 1000 T C 1.911 176.617 174.700 0.010 0.000 1.037 1000 T CA 1.238 63.345 62.100 0.011 0.000 1.144 1000 T CB -0.539 68.334 68.868 0.010 0.000 0.864 1000 T HN 0.163 nan 8.240 nan 0.000 0.444 1001 V N 1.454 121.375 119.914 0.011 0.000 2.220 1001 V HA -0.196 3.924 4.120 0.000 0.000 0.246 1001 V C 2.568 178.669 176.094 0.011 0.000 1.049 1001 V CA 1.914 64.221 62.300 0.011 0.000 1.003 1001 V CB -0.524 31.306 31.823 0.012 0.000 0.634 1001 V HN 0.323 nan 8.190 nan 0.000 0.444 1002 K N 0.746 121.153 120.400 0.013 0.000 2.113 1002 K HA -0.168 4.152 4.320 0.000 0.000 0.208 1002 K C 2.009 178.616 176.600 0.011 0.000 1.047 1002 K CA 1.908 58.203 56.287 0.012 0.000 0.928 1002 K CB -0.841 31.668 32.500 0.015 0.000 0.716 1002 K HN 0.429 nan 8.250 nan 0.000 0.446 1003 A N -0.135 122.691 122.820 0.010 0.000 1.908 1003 A HA -0.201 4.119 4.320 0.000 0.000 0.218 1003 A C 2.295 179.883 177.584 0.007 0.000 1.181 1003 A CA 2.637 54.679 52.037 0.009 0.000 0.627 1003 A CB -1.477 17.528 19.000 0.009 0.000 0.818 1003 A HN 0.641 nan 8.150 nan 0.000 0.445 1004 T N -2.461 112.097 114.554 0.007 0.000 2.915 1004 T HA -0.085 4.265 4.350 0.000 0.000 0.269 1004 T C 1.823 176.527 174.700 0.006 0.000 1.071 1004 T CA 1.607 63.711 62.100 0.006 0.000 1.132 1004 T CB -0.451 68.421 68.868 0.006 0.000 0.878 1004 T HN 0.414 nan 8.240 nan 0.000 0.479 1005 M N 0.610 120.214 119.600 0.006 0.000 2.288 1005 M HA 0.259 4.739 4.480 0.000 0.000 0.266 1005 M C 0.707 177.010 176.300 0.006 0.000 1.072 1005 M CA 0.418 55.721 55.300 0.006 0.000 1.132 1005 M CB -0.603 32.001 32.600 0.007 0.000 1.386 1005 M HN 0.184 nan 8.290 nan 0.000 0.432 1006 L N 1.790 123.016 121.223 0.006 0.000 2.737 1006 L HA -0.169 4.171 4.340 0.000 0.000 0.279 1006 L C 1.325 178.198 176.870 0.004 0.000 1.200 1006 L CA 0.805 55.648 54.840 0.006 0.000 0.952 1006 L CB -0.789 41.274 42.059 0.006 0.000 1.240 1006 L HN 0.685 nan 8.230 nan 0.000 0.486 1007 G N 3.095 111.897 108.800 0.004 0.000 3.922 1007 G HA2 -0.260 3.700 3.960 0.000 0.000 0.208 1007 G HA3 -0.260 3.700 3.960 0.000 0.000 0.208 1007 G C 0.279 175.181 174.900 0.003 0.000 1.491 1007 G CA -0.260 44.842 45.100 0.003 0.000 1.017 1007 G HN 0.614 nan 8.290 nan 0.000 0.603 1008 R N 2.022 122.524 120.500 0.003 0.000 2.614 1008 R HA 0.152 4.492 4.340 0.000 0.000 0.335 1008 R C 0.757 177.058 176.300 0.003 0.000 0.859 1008 R CA 1.137 57.239 56.100 0.003 0.000 1.123 1008 R CB -0.428 29.874 30.300 0.003 0.000 0.887 1008 R HN 0.509 nan 8.270 nan 0.000 0.407 1009 T N -0.003 114.553 114.554 0.002 0.000 3.107 1009 T HA -0.024 4.326 4.350 0.000 0.000 0.249 1009 T C 0.981 175.682 174.700 0.002 0.000 1.096 1009 T CA 0.041 62.142 62.100 0.002 0.000 1.012 1009 T CB -0.148 68.721 68.868 0.002 0.000 0.977 1009 T HN 0.608 nan 8.240 nan 0.000 0.527 1010 N N 1.559 120.261 118.700 0.002 0.000 2.346 1010 N HA 0.108 4.848 4.740 0.000 0.000 0.225 1010 N C -0.344 175.168 175.510 0.002 0.000 1.144 1010 N CA -0.201 52.851 53.050 0.002 0.000 0.837 1010 N CB 0.635 39.123 38.487 0.002 0.000 1.069 1010 N HN 0.310 nan 8.380 nan 0.000 0.487 1011 I N 2.259 122.831 120.570 0.003 0.000 2.447 1011 I HA 0.133 4.303 4.170 0.000 0.000 0.287 1011 I C -0.063 176.055 176.117 0.003 0.000 1.023 1011 I CA -0.469 60.832 61.300 0.003 0.000 1.083 1011 I CB 1.804 39.806 38.000 0.003 0.000 1.245 1011 I HN 0.048 nan 8.210 nan 0.000 0.434 1012 S N 4.756 120.457 115.700 0.002 0.000 2.561 1012 S HA -0.047 4.423 4.470 0.000 0.000 0.294 1012 S C 0.786 175.388 174.600 0.003 0.000 1.294 1012 S CA -0.126 58.075 58.200 0.002 0.000 1.055 1012 S CB 0.706 63.907 63.200 0.002 0.000 0.819 1012 S HN 0.614 nan 8.310 nan 0.000 0.503 1013 D N 2.097 122.498 120.400 0.003 0.000 2.104 1013 D HA -0.110 4.530 4.640 0.000 0.000 0.194 1013 D C 1.946 178.248 176.300 0.003 0.000 0.994 1013 D CA 1.992 55.994 54.000 0.003 0.000 0.830 1013 D CB -0.294 40.508 40.800 0.003 0.000 0.959 1013 D HN 0.916 nan 8.370 nan 0.000 0.452 1014 E N 0.422 120.624 120.200 0.002 0.000 2.265 1014 E HA -0.134 4.216 4.350 0.000 0.000 0.196 1014 E C 1.795 178.396 176.600 0.002 0.000 0.996 1014 E CA 0.706 57.107 56.400 0.002 0.000 0.832 1014 E CB -0.108 29.592 29.700 0.000 0.000 0.756 1014 E HN 0.398 nan 8.360 nan 0.000 0.491 1015 E N 0.641 120.843 120.200 0.002 0.000 2.112 1015 E HA -0.112 4.238 4.350 0.000 0.000 0.190 1015 E C 2.225 178.827 176.600 0.004 0.000 0.979 1015 E CA 1.166 57.568 56.400 0.003 0.000 0.814 1015 E CB 0.099 29.800 29.700 0.003 0.000 0.762 1015 E HN 0.293 nan 8.360 nan 0.000 0.460 1016 S N 1.075 116.778 115.700 0.005 0.000 2.371 1016 S HA -0.199 4.271 4.470 0.000 0.000 0.224 1016 S C 2.068 176.673 174.600 0.008 0.000 1.029 1016 S CA 1.316 59.520 58.200 0.007 0.000 0.978 1016 S CB -0.169 63.035 63.200 0.007 0.000 0.833 1016 S HN 0.205 nan 8.310 nan 0.000 0.466 1017 E N 1.369 121.574 120.200 0.007 0.000 2.085 1017 E HA -0.237 4.113 4.350 0.000 0.000 0.194 1017 E C 2.245 178.849 176.600 0.008 0.000 0.994 1017 E CA 1.644 58.049 56.400 0.008 0.000 0.801 1017 E CB -0.589 29.115 29.700 0.006 0.000 0.743 1017 E HN 0.489 nan 8.360 nan 0.000 0.453 1018 Q N 0.066 119.869 119.800 0.005 0.000 2.167 1018 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 1018 Q C 1.966 177.971 176.000 0.008 0.000 0.970 1018 Q CA 1.806 57.611 55.803 0.003 0.000 0.855 1018 Q CB -0.670 28.067 28.738 -0.001 0.000 0.911 1018 Q HN 0.423 nan 8.270 nan 0.000 0.438 1019 A N -0.892 121.934 122.820 0.010 0.000 1.877 1019 A HA -0.171 4.149 4.320 0.000 0.000 0.216 1019 A C 2.293 179.890 177.584 0.021 0.000 1.186 1019 A CA 2.006 54.051 52.037 0.014 0.000 0.620 1019 A CB -1.064 17.943 19.000 0.012 0.000 0.822 1019 A HN 0.437 nan 8.150 nan 0.000 0.443 1020 T N 0.138 114.704 114.554 0.020 0.000 2.699 1020 T HA -0.144 4.206 4.350 0.000 0.000 0.268 1020 T C 1.774 176.494 174.700 0.033 0.000 1.036 1020 T CA 1.602 63.717 62.100 0.024 0.000 1.147 1020 T CB -0.262 68.618 68.868 0.020 0.000 0.862 1020 T HN 0.510 nan 8.240 nan 0.000 0.446 1021 E N 0.688 120.905 120.200 0.029 0.000 2.150 1021 E HA 0.006 4.356 4.350 0.000 0.000 0.193 1021 E C 2.211 178.845 176.600 0.057 0.000 0.985 1021 E CA 0.764 57.186 56.400 0.037 0.000 0.814 1021 E CB -0.212 29.497 29.700 0.016 0.000 0.752 1021 E HN 0.579 nan 8.360 nan 0.000 0.466 1022 M N 0.034 119.661 119.600 0.045 0.000 2.156 1022 M HA -0.122 4.358 4.480 0.000 0.000 0.264 1022 M C 2.369 178.733 176.300 0.106 0.000 1.067 1022 M CA 0.824 56.164 55.300 0.066 0.000 1.131 1022 M CB -0.277 32.346 32.600 0.038 0.000 1.368 1022 M HN 0.076 nan 8.290 nan 0.000 0.416 1023 L N 0.458 121.723 121.223 0.069 0.000 2.017 1023 L HA -0.096 4.244 4.340 0.000 0.000 0.208 1023 L C 2.255 179.161 176.870 0.061 0.000 1.073 1023 L CA 1.597 56.472 54.840 0.058 0.000 0.745 1023 L CB -0.694 41.389 42.059 0.039 0.000 0.894 1023 L HN 0.006 nan 8.230 nan 0.000 0.432 1024 V N -0.403 119.552 119.914 0.067 0.000 2.287 1024 V HA -0.359 3.761 4.120 0.000 0.000 0.248 1024 V C 2.581 178.722 176.094 0.077 0.000 1.053 1024 V CA 2.139 64.476 62.300 0.062 0.000 1.027 1024 V CB -0.970 30.889 31.823 0.061 0.000 0.646 1024 V HN 0.761 nan 8.190 nan 0.000 0.447 1025 H N 0.119 119.197 119.070 0.012 0.000 2.389 1025 H HA -0.130 4.426 4.556 0.000 0.000 0.299 1025 H C 2.275 177.609 175.328 0.011 0.000 1.081 1025 H CA 1.998 58.052 56.048 0.011 0.000 1.345 1025 H CB -0.146 29.621 29.762 0.009 0.000 1.393 1025 H HN 0.392 nan 8.280 nan 0.000 0.520 1026 N N 0.203 118.900 118.700 -0.006 0.000 2.106 1026 N HA -0.155 4.585 4.740 0.000 0.000 0.188 1026 N C 2.076 177.535 175.510 -0.084 0.000 1.029 1026 N CA 1.171 54.180 53.050 -0.067 0.000 0.848 1026 N CB -0.230 38.277 38.487 0.034 0.000 1.007 1026 N HN 0.506 nan 8.380 nan 0.000 0.423 1027 A N 1.230 124.030 122.820 -0.034 0.000 1.917 1027 A HA -0.222 4.098 4.320 0.000 0.000 0.219 1027 A C 2.178 179.735 177.584 -0.044 0.000 1.182 1027 A CA 1.519 53.543 52.037 -0.022 0.000 0.633 1027 A CB -0.756 18.247 19.000 0.005 0.000 0.819 1027 A HN 0.498 nan 8.150 nan 0.000 0.448 1028 Q N -0.342 119.417 119.800 -0.068 0.000 2.030 1028 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 1028 Q C 2.029 177.967 176.000 -0.103 0.000 0.986 1028 Q CA 1.813 57.571 55.803 -0.075 0.000 0.843 1028 Q CB -0.366 28.328 28.738 -0.073 0.000 0.904 1028 Q HN 0.824 nan 8.270 nan 0.000 0.420 1029 N N 0.349 118.939 118.700 -0.183 0.000 2.061 1029 N HA -0.200 4.540 4.740 0.000 0.000 0.193 1029 N C 1.769 177.232 175.510 -0.079 0.000 1.030 1029 N CA 0.876 53.836 53.050 -0.150 0.000 0.856 1029 N CB -0.153 38.215 38.487 -0.197 0.000 1.023 1029 N HN 0.069 nan 8.380 nan 0.000 0.424 1030 L N 1.122 122.306 121.223 -0.066 0.000 2.017 1030 L HA -0.109 4.231 4.340 0.000 0.000 0.208 1030 L C 2.138 178.997 176.870 -0.017 0.000 1.073 1030 L CA 1.576 56.397 54.840 -0.031 0.000 0.745 1030 L CB -0.435 41.613 42.059 -0.019 0.000 0.894 1030 L HN 0.211 nan 8.230 nan 0.000 0.432 1031 M N -1.270 118.318 119.600 -0.019 0.000 2.117 1031 M HA -0.214 4.266 4.480 0.000 0.000 0.262 1031 M C 2.340 178.634 176.300 -0.010 0.000 1.065 1031 M CA 1.732 57.026 55.300 -0.009 0.000 1.114 1031 M CB -1.261 31.333 32.600 -0.009 0.000 1.361 1031 M HN 0.390 nan 8.290 nan 0.000 0.408 1032 Q N 0.372 120.159 119.800 -0.021 0.000 2.046 1032 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 1032 Q C 2.074 178.067 176.000 -0.011 0.000 0.975 1032 Q CA 2.358 58.151 55.803 -0.017 0.000 0.836 1032 Q CB -0.280 28.442 28.738 -0.026 0.000 0.896 1032 Q HN 0.406 nan 8.270 nan 0.000 0.428 1033 S N -0.808 114.883 115.700 -0.015 0.000 2.374 1033 S HA -0.142 4.328 4.470 0.000 0.000 0.227 1033 S C 1.842 176.443 174.600 0.002 0.000 1.037 1033 S CA 1.391 59.586 58.200 -0.009 0.000 1.024 1033 S CB -0.360 62.832 63.200 -0.013 0.000 0.861 1033 S HN 0.289 nan 8.310 nan 0.000 0.456 1034 V N 1.553 121.472 119.914 0.007 0.000 2.548 1034 V HA -0.081 4.039 4.120 0.000 0.000 0.249 1034 V C 2.308 178.419 176.094 0.029 0.000 1.055 1034 V CA 1.474 63.787 62.300 0.021 0.000 1.065 1034 V CB -0.458 31.380 31.823 0.025 0.000 0.681 1034 V HN 0.423 nan 8.190 nan 0.000 0.462 1035 K N 0.344 120.757 120.400 0.022 0.000 2.097 1035 K HA -0.211 4.109 4.320 0.000 0.000 0.206 1035 K C 2.051 178.663 176.600 0.019 0.000 1.049 1035 K CA 1.752 58.056 56.287 0.028 0.000 0.933 1035 K CB -0.060 32.450 32.500 0.016 0.000 0.717 1035 K HN 0.548 nan 8.250 nan 0.000 0.442 1036 E N -0.512 119.692 120.200 0.006 0.000 2.150 1036 E HA -0.106 4.244 4.350 0.000 0.000 0.193 1036 E C 1.791 178.384 176.600 -0.012 0.000 0.985 1036 E CA 1.485 57.881 56.400 -0.007 0.000 0.814 1036 E CB 0.110 29.805 29.700 -0.009 0.000 0.752 1036 E HN 0.343 nan 8.360 nan 0.000 0.466 1037 T N 0.666 115.223 114.554 0.004 0.000 2.777 1037 T HA -0.115 4.235 4.350 0.000 0.000 0.266 1037 T C 2.093 176.804 174.700 0.018 0.000 1.040 1037 T CA 0.865 62.973 62.100 0.014 0.000 1.141 1037 T CB -0.167 68.719 68.868 0.030 0.000 0.868 1037 T HN -0.030 nan 8.240 nan 0.000 0.444 1038 V N 1.988 121.924 119.914 0.037 0.000 2.233 1038 V HA -0.226 3.894 4.120 0.000 0.000 0.247 1038 V C 2.648 178.656 176.094 -0.145 0.000 1.050 1038 V CA 1.743 64.078 62.300 0.058 0.000 1.010 1038 V CB -0.585 31.311 31.823 0.121 0.000 0.637 1038 V HN 0.420 nan 8.190 nan 0.000 0.444 1039 R N -0.124 120.312 120.500 -0.108 0.000 2.103 1039 R HA -0.186 4.154 4.340 0.000 0.000 0.242 1039 R C 2.231 178.399 176.300 -0.221 0.000 1.142 1039 R CA 1.606 57.607 56.100 -0.165 0.000 0.960 1039 R CB -0.437 29.824 30.300 -0.065 0.000 0.858 1039 R HN 0.543 nan 8.270 nan 0.000 0.439 1040 E N 0.658 120.770 120.200 -0.147 0.000 2.107 1040 E HA -0.076 4.274 4.350 0.000 0.000 0.191 1040 E C 2.095 178.590 176.600 -0.176 0.000 0.982 1040 E CA 1.102 57.422 56.400 -0.134 0.000 0.809 1040 E CB -0.187 29.472 29.700 -0.067 0.000 0.756 1040 E HN 0.341 nan 8.360 nan 0.000 0.459 1041 A N 1.842 124.566 122.820 -0.160 0.000 1.908 1041 A HA -0.221 4.099 4.320 0.000 0.000 0.218 1041 A C 2.157 179.502 177.584 -0.398 0.000 1.181 1041 A CA 1.683 53.666 52.037 -0.089 0.000 0.627 1041 A CB -0.418 18.680 19.000 0.163 0.000 0.818 1041 A HN 0.165 nan 8.150 nan 0.000 0.445 1042 E N 0.323 119.909 120.200 -1.024 0.000 2.077 1042 E HA -0.144 4.206 4.350 0.000 0.000 0.193 1042 E C 2.207 178.320 176.600 -0.812 0.000 0.989 1042 E CA 1.221 56.553 56.400 -1.781 0.000 0.800 1042 E CB -0.316 28.141 29.700 -2.070 0.000 0.746 1042 E HN 0.468 nan 8.360 nan 0.000 0.452 1043 A N 1.481 124.012 122.820 -0.481 0.000 1.883 1043 A HA -0.117 4.203 4.320 0.000 0.000 0.217 1043 A C 2.456 179.926 177.584 -0.190 0.000 1.186 1043 A CA 2.273 54.152 52.037 -0.263 0.000 0.624 1043 A CB -0.837 18.056 19.000 -0.178 0.000 0.822 1043 A HN 0.363 nan 8.150 nan 0.000 0.444 1044 A N 0.304 123.026 122.820 -0.163 0.000 2.070 1044 A HA -0.062 4.258 4.320 0.000 0.000 0.220 1044 A C 2.357 179.904 177.584 -0.061 0.000 1.159 1044 A CA 2.058 54.047 52.037 -0.080 0.000 0.656 1044 A CB -0.958 18.021 19.000 -0.035 0.000 0.800 1044 A HN 1.114 nan 8.150 nan 0.000 0.453 1045 S N -1.052 114.584 115.700 -0.106 0.000 2.469 1045 S HA -0.059 4.411 4.470 0.000 0.000 0.238 1045 S C 1.230 175.820 174.600 -0.018 0.000 0.998 1045 S CA 1.439 59.625 58.200 -0.024 0.000 0.957 1045 S CB -0.299 62.902 63.200 0.001 0.000 0.764 1045 S HN 0.312 nan 8.310 nan 0.000 0.514 1046 I N 0.584 121.125 120.570 -0.048 0.000 4.025 1046 I HA 0.348 4.518 4.170 0.000 0.000 0.336 1046 I C 0.261 176.364 176.117 -0.023 0.000 1.390 1046 I CA 0.019 61.302 61.300 -0.030 0.000 1.099 1046 I CB 0.313 38.288 38.000 -0.041 0.000 1.049 1046 I HN 0.114 nan 8.210 nan 0.000 0.394 1047 K N 0.923 121.309 120.400 -0.023 0.000 3.278 1047 K HA 0.378 4.698 4.320 0.000 0.000 0.200 1047 K C -0.687 175.911 176.600 -0.003 0.000 1.107 1047 K CA -0.211 56.067 56.287 -0.014 0.000 0.923 1047 K CB 1.355 33.843 32.500 -0.021 0.000 0.787 1047 K HN -0.028 nan 8.250 nan 0.000 0.481 1048 I N 2.067 122.639 120.570 0.003 0.000 2.498 1048 I HA 0.287 4.457 4.170 0.000 0.000 0.301 1048 I C 0.788 176.912 176.117 0.013 0.000 0.984 1048 I CA -0.981 60.328 61.300 0.014 0.000 1.204 1048 I CB 1.327 39.337 38.000 0.017 0.000 1.362 1048 I HN 0.300 nan 8.210 nan 0.000 0.471 1049 R N 1.810 122.321 120.500 0.018 0.000 2.784 1049 R HA 0.182 4.522 4.340 0.000 0.000 0.266 1049 R C 0.304 176.612 176.300 0.013 0.000 1.044 1049 R CA -0.393 55.716 56.100 0.016 0.000 1.151 1049 R CB -0.043 30.268 30.300 0.020 0.000 1.037 1049 R HN 0.692 nan 8.270 nan 0.000 0.478 1050 T N 0.326 114.887 114.554 0.010 0.000 2.930 1050 T HA 0.026 4.376 4.350 0.000 0.000 0.306 1050 T C 0.212 174.918 174.700 0.011 0.000 1.045 1050 T CA 0.346 62.451 62.100 0.009 0.000 1.134 1050 T CB 0.209 69.081 68.868 0.007 0.000 0.961 1050 T HN 0.801 nan 8.240 nan 0.000 0.545 1051 D N 1.576 121.982 120.400 0.009 0.000 2.737 1051 D HA -0.157 4.483 4.640 0.000 0.000 0.238 1051 D C 0.084 176.395 176.300 0.017 0.000 1.157 1051 D CA 0.932 54.938 54.000 0.010 0.000 0.694 1051 D CB -1.295 39.511 40.800 0.010 0.000 1.021 1051 D HN 1.037 nan 8.370 nan 0.000 0.420 1052 A N 0.032 122.864 122.820 0.019 0.000 2.386 1052 A HA 0.605 4.925 4.320 0.000 0.000 0.248 1052 A C 1.740 179.353 177.584 0.047 0.000 1.082 1052 A CA 0.291 52.349 52.037 0.036 0.000 0.789 1052 A CB 0.796 19.818 19.000 0.037 0.000 1.025 1052 A HN 0.577 nan 8.150 nan 0.000 0.490 1053 G N -0.597 108.250 108.800 0.078 0.000 2.813 1053 G HA2 0.341 4.301 3.960 0.000 0.000 0.209 1053 G HA3 0.341 4.301 3.960 0.000 0.000 0.209 1053 G C -0.135 174.878 174.900 0.187 0.000 1.150 1053 G CA 0.488 45.648 45.100 0.099 0.000 0.785 1053 G HN 0.671 nan 8.290 nan 0.000 0.535 1054 F N 1.565 121.515 119.950 -0.001 0.000 2.604 1054 F HA 0.536 5.063 4.527 0.000 0.000 0.316 1054 F C -0.815 174.986 175.800 0.002 0.000 1.136 1054 F CA -0.771 57.226 58.000 -0.004 0.000 0.989 1054 F CB 1.786 40.783 39.000 -0.004 0.000 1.258 1054 F HN 0.055 nan 8.300 nan 0.000 0.451 1055 T N 3.983 118.078 114.554 -0.765 0.000 2.900 1055 T HA 0.739 5.089 4.350 0.000 0.000 0.303 1055 T C -1.419 172.820 174.700 -0.767 0.000 1.142 1055 T CA -0.888 60.873 62.100 -0.566 0.000 1.007 1055 T CB 1.856 70.573 68.868 -0.253 0.000 1.156 1055 T HN 0.670 nan 8.240 nan 0.000 0.490 1056 L N 1.394 122.329 121.223 -0.481 0.000 2.334 1056 L HA 0.638 4.978 4.340 0.000 0.000 0.276 1056 L C 0.423 177.008 176.870 -0.474 0.000 1.014 1056 L CA -1.193 53.348 54.840 -0.497 0.000 0.815 1056 L CB 1.981 43.786 42.059 -0.423 0.000 1.268 1056 L HN 0.687 nan 8.230 nan 0.000 0.428 1057 R N 1.745 121.926 120.500 -0.532 0.000 2.265 1057 R HA 0.218 4.558 4.340 0.000 0.000 0.314 1057 R C -1.662 174.287 176.300 -0.585 0.000 1.053 1057 R CA -0.238 55.632 56.100 -0.384 0.000 0.931 1057 R CB 0.545 30.703 30.300 -0.236 0.000 1.024 1057 R HN 0.495 nan 8.270 nan 0.000 0.457 1058 W N 5.083 126.318 121.300 -0.108 0.000 2.394 1058 W HA 0.381 5.041 4.660 0.000 0.000 0.312 1058 W C -1.078 175.564 176.519 0.206 0.000 0.981 1058 W CA -0.580 56.677 57.345 -0.147 0.000 1.519 1058 W CB 1.545 30.762 29.460 -0.404 0.000 1.304 1058 W HN 0.136 nan 8.180 nan 0.000 0.412 1059 V N 4.376 124.571 119.914 0.468 0.000 2.531 1059 V HA 0.446 4.566 4.120 0.000 0.000 0.301 1059 V C 0.421 176.732 176.094 0.362 0.000 1.034 1059 V CA -1.292 61.224 62.300 0.361 0.000 0.865 1059 V CB 1.509 33.426 31.823 0.158 0.000 0.995 1059 V HN 0.224 nan 8.190 nan 0.000 0.424 1060 R N 2.931 123.537 120.500 0.176 0.000 2.734 1060 R HA 0.234 4.574 4.340 0.000 0.000 0.266 1060 R C 0.159 176.429 176.300 -0.050 0.000 1.044 1060 R CA 0.039 56.087 56.100 -0.088 0.000 1.128 1060 R CB 0.365 30.564 30.300 -0.170 0.000 1.010 1060 R HN 0.553 nan 8.270 nan 0.000 0.461 1061 K N 2.012 122.341 120.400 -0.118 0.000 2.901 1061 K HA 0.146 4.466 4.320 0.000 0.000 0.199 1061 K C -0.818 175.729 176.600 -0.089 0.000 1.140 1061 K CA -0.041 56.207 56.287 -0.066 0.000 1.030 1061 K CB 0.433 32.903 32.500 -0.050 0.000 1.437 1061 K HN 0.748 nan 8.250 nan 0.000 0.552 1062 T N -1.943 112.562 114.554 -0.081 0.000 2.883 1062 T HA 0.559 4.909 4.350 0.000 0.000 0.296 1062 T C -2.216 172.457 174.700 -0.046 0.000 1.117 1062 T CA -1.339 60.716 62.100 -0.075 0.000 1.006 1062 T CB 0.801 69.606 68.868 -0.104 0.000 1.191 1062 T HN 0.255 nan 8.240 nan 0.000 0.508 1063 P HA 0.000 nan 4.420 nan 0.000 0.216 1063 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 1063 P CB 0.000 31.685 31.700 -0.026 0.000 0.726