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 1rke_1_B DATA FIRST_RESID 882 DATA SEQUENCE DEEFPEQKAG EVINQPMMMA ARQLHDEARK WSSKGNDIIA AAKRMALLMA DATA SEQUENCE EMSRLVRGGS GTKRALIQCA KDIAKASDEV TRLAKEVAKQ CTDKRIRTNL DATA SEQUENCE LQVCERIPTI STQLKILSTV KATMLXXXXX XDEESEQATE 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 0.000 176.345 176.300 0.076 0.000 2.045 882 D CA 0.000 54.029 54.000 0.048 0.000 0.868 882 D CB 0.000 40.819 40.800 0.032 0.000 0.688 883 E N 1.848 122.099 120.200 0.085 0.000 2.492 883 E HA -0.010 4.340 4.350 0.000 0.000 0.266 883 E C 0.192 176.879 176.600 0.145 0.000 1.047 883 E CA 0.340 56.793 56.400 0.087 0.000 0.968 883 E CB 0.512 30.250 29.700 0.063 0.000 0.960 883 E HN 0.162 nan 8.360 nan 0.000 0.452 884 E N 3.680 123.935 120.200 0.091 0.000 2.227 884 E HA 0.129 4.480 4.350 0.000 0.000 0.268 884 E C -0.938 175.666 176.600 0.007 0.000 0.990 884 E CA -0.760 55.711 56.400 0.119 0.000 0.856 884 E CB 0.730 30.485 29.700 0.091 0.000 1.159 884 E HN 0.453 nan 8.360 nan 0.000 0.401 885 F N 3.243 123.098 119.950 -0.159 0.000 2.502 885 F HA 0.156 4.683 4.527 0.001 0.000 0.371 885 F C -1.691 174.033 175.800 -0.127 0.000 1.083 885 F CA -2.032 55.795 58.000 -0.288 0.000 1.174 885 F CB 0.715 39.559 39.000 -0.259 0.000 1.096 885 F HN 0.219 nan 8.300 nan 0.000 0.545 886 P HA -0.024 nan 4.420 nan 0.000 0.263 886 P C -0.990 176.196 177.300 -0.190 0.000 1.276 886 P CA -0.070 62.845 63.100 -0.307 0.000 0.986 886 P CB 0.030 31.508 31.700 -0.370 0.000 1.105 887 E N 1.398 121.597 120.200 -0.001 0.000 2.442 887 E HA -0.029 4.321 4.350 0.000 0.000 0.262 887 E C 0.601 177.215 176.600 0.023 0.000 1.004 887 E CA 0.044 56.491 56.400 0.078 0.000 0.928 887 E CB 0.160 29.904 29.700 0.072 0.000 0.937 887 E HN 0.385 nan 8.360 nan 0.000 0.446 888 Q N 2.646 122.477 119.800 0.051 0.000 2.263 888 Q HA -0.011 4.329 4.340 0.000 0.000 0.270 888 Q C -0.648 175.362 176.000 0.016 0.000 1.104 888 Q CA 0.036 55.854 55.803 0.024 0.000 0.909 888 Q CB 0.343 29.106 28.738 0.042 0.000 1.214 888 Q HN 0.303 nan 8.270 nan 0.000 0.400 889 K N 1.573 121.974 120.400 0.001 0.000 2.276 889 K HA 0.218 4.539 4.320 0.000 0.000 0.259 889 K C -0.274 176.329 176.600 0.004 0.000 1.001 889 K CA 0.035 56.323 56.287 0.001 0.000 0.927 889 K CB 0.648 33.144 32.500 -0.007 0.000 0.969 889 K HN 0.685 nan 8.250 nan 0.000 0.490 890 A N 1.250 124.073 122.820 0.005 0.000 2.498 890 A HA 0.421 4.741 4.320 0.000 0.000 0.239 890 A C 0.864 178.449 177.584 0.003 0.000 1.068 890 A CA 0.392 52.433 52.037 0.005 0.000 0.766 890 A CB -0.645 18.358 19.000 0.005 0.000 1.003 890 A HN 0.902 nan 8.150 nan 0.000 0.497 891 G N 1.306 110.109 108.800 0.004 0.000 2.314 891 G HA2 -0.172 3.789 3.960 0.000 0.000 0.292 891 G HA3 -0.172 3.789 3.960 0.000 0.000 0.292 891 G C -0.198 174.703 174.900 0.001 0.000 1.059 891 G CA 0.544 45.646 45.100 0.002 0.000 0.982 891 G HN 0.890 nan 8.290 nan 0.000 0.505 892 E N -0.635 119.566 120.200 0.002 0.000 2.199 892 E HA 0.417 4.767 4.350 0.000 0.000 0.265 892 E C 0.047 176.649 176.600 0.002 0.000 0.882 892 E CA -0.880 55.520 56.400 -0.000 0.000 0.759 892 E CB 2.171 31.870 29.700 -0.003 0.000 1.148 892 E HN 0.109 nan 8.360 nan 0.000 0.412 893 V N 5.620 125.535 119.914 0.001 0.000 2.405 893 V HA 0.266 4.386 4.120 0.000 0.000 0.264 893 V C 0.132 176.229 176.094 0.004 0.000 1.048 893 V CA 0.218 62.520 62.300 0.004 0.000 0.966 893 V CB -0.135 31.690 31.823 0.003 0.000 1.015 893 V HN 0.540 nan 8.190 nan 0.000 0.477 894 I N 3.926 124.501 120.570 0.009 0.000 2.722 894 I HA 0.329 4.500 4.170 0.000 0.000 0.295 894 I C -0.133 175.995 176.117 0.019 0.000 1.161 894 I CA -0.525 60.782 61.300 0.012 0.000 1.032 894 I CB 2.380 40.389 38.000 0.016 0.000 1.244 894 I HN 0.573 nan 8.210 nan 0.000 0.421 895 N N 4.230 122.943 118.700 0.021 0.000 2.399 895 N HA 0.070 4.811 4.740 0.000 0.000 0.259 895 N C 0.764 176.295 175.510 0.034 0.000 1.160 895 N CA -0.113 52.952 53.050 0.026 0.000 0.946 895 N CB 0.760 39.263 38.487 0.026 0.000 1.156 895 N HN 0.439 nan 8.380 nan 0.000 0.489 896 Q N 3.363 123.182 119.800 0.032 0.000 2.119 896 Q HA -0.042 4.298 4.340 0.000 0.000 0.201 896 Q C -0.846 175.178 176.000 0.039 0.000 0.972 896 Q CA 1.348 57.173 55.803 0.037 0.000 0.847 896 Q CB -0.995 27.762 28.738 0.030 0.000 0.903 896 Q HN 0.652 nan 8.270 nan 0.000 0.433 897 P HA -0.090 nan 4.420 nan 0.000 0.216 897 P C 1.519 178.841 177.300 0.037 0.000 1.153 897 P CA 1.204 64.323 63.100 0.032 0.000 0.848 897 P CB -0.111 31.608 31.700 0.031 0.000 0.787 898 M N -2.205 117.421 119.600 0.042 0.000 2.200 898 M HA -0.121 4.360 4.480 0.000 0.000 0.265 898 M C 2.054 178.400 176.300 0.077 0.000 1.066 898 M CA 1.626 56.955 55.300 0.050 0.000 1.127 898 M CB -0.336 32.289 32.600 0.042 0.000 1.379 898 M HN -0.111 nan 8.290 nan 0.000 0.420 899 M N 0.045 119.697 119.600 0.087 0.000 2.099 899 M HA -0.154 4.327 4.480 0.000 0.000 0.262 899 M C 1.786 178.181 176.300 0.159 0.000 1.067 899 M CA 1.810 57.199 55.300 0.149 0.000 1.124 899 M CB -0.229 32.449 32.600 0.130 0.000 1.353 899 M HN 0.162 nan 8.290 nan 0.000 0.410 900 M N -0.224 119.424 119.600 0.080 0.000 2.229 900 M HA -0.012 4.468 4.480 0.000 0.000 0.264 900 M C 2.204 178.513 176.300 0.014 0.000 1.063 900 M CA 1.562 56.879 55.300 0.029 0.000 1.114 900 M CB -1.626 30.984 32.600 0.016 0.000 1.387 900 M HN 0.489 nan 8.290 nan 0.000 0.420 901 A N -0.110 122.733 122.820 0.039 0.000 1.968 901 A HA 0.124 4.444 4.320 0.000 0.000 0.217 901 A C 2.395 180.015 177.584 0.060 0.000 1.169 901 A CA 1.587 53.644 52.037 0.034 0.000 0.638 901 A CB -0.648 18.370 19.000 0.030 0.000 0.812 901 A HN 0.442 nan 8.150 nan 0.000 0.446 902 A N 0.288 123.179 122.820 0.118 0.000 1.898 902 A HA -0.113 4.208 4.320 0.000 0.000 0.216 902 A C 2.174 179.854 177.584 0.160 0.000 1.181 902 A CA 1.869 54.035 52.037 0.215 0.000 0.620 902 A CB -0.457 18.739 19.000 0.327 0.000 0.819 902 A HN 0.546 nan 8.150 nan 0.000 0.442 903 R N 0.584 121.036 120.500 -0.081 0.000 2.083 903 R HA -0.218 4.122 4.340 0.000 0.000 0.237 903 R C 2.345 178.473 176.300 -0.286 0.000 1.137 903 R CA 2.273 57.961 56.100 -0.688 0.000 0.951 903 R CB -0.568 29.346 30.300 -0.643 0.000 0.851 903 R HN 0.740 nan 8.270 nan 0.000 0.434 904 Q N 0.103 119.832 119.800 -0.118 0.000 2.119 904 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 904 Q C 2.102 178.102 176.000 0.000 0.000 0.972 904 Q CA 1.336 57.106 55.803 -0.054 0.000 0.847 904 Q CB -0.452 28.268 28.738 -0.029 0.000 0.903 904 Q HN 0.388 nan 8.270 nan 0.000 0.433 905 L N 0.809 122.059 121.223 0.044 0.000 2.141 905 L HA -0.140 4.200 4.340 0.000 0.000 0.209 905 L C 2.372 179.309 176.870 0.111 0.000 1.094 905 L CA 1.853 56.744 54.840 0.084 0.000 0.763 905 L CB -0.768 41.355 42.059 0.108 0.000 0.908 905 L HN 0.298 nan 8.230 nan 0.000 0.437 906 H N -0.929 118.155 119.070 0.024 0.000 2.389 906 H HA -0.128 4.428 4.556 0.000 0.000 0.299 906 H C 1.421 176.750 175.328 0.002 0.000 1.081 906 H CA 1.617 57.693 56.048 0.048 0.000 1.345 906 H CB 0.324 30.136 29.762 0.084 0.000 1.393 906 H HN 0.392 nan 8.280 nan 0.000 0.520 907 D N 0.348 120.716 120.400 -0.053 0.000 2.117 907 D HA -0.140 4.500 4.640 0.000 0.000 0.198 907 D C 2.202 178.458 176.300 -0.074 0.000 0.982 907 D CA 1.032 54.977 54.000 -0.092 0.000 0.828 907 D CB -0.165 40.587 40.800 -0.079 0.000 0.967 907 D HN 0.431 nan 8.370 nan 0.000 0.464 908 E N 0.895 121.088 120.200 -0.012 0.000 2.051 908 E HA -0.090 4.260 4.350 0.000 0.000 0.192 908 E C 1.878 178.542 176.600 0.106 0.000 0.991 908 E CA 1.577 58.009 56.400 0.053 0.000 0.799 908 E CB -0.351 29.408 29.700 0.098 0.000 0.748 908 E HN 0.132 nan 8.360 nan 0.000 0.449 909 A N 1.485 124.356 122.820 0.086 0.000 1.930 909 A HA -0.169 4.151 4.320 0.000 0.000 0.217 909 A C 2.117 179.724 177.584 0.039 0.000 1.175 909 A CA 1.628 53.750 52.037 0.141 0.000 0.627 909 A CB -0.755 18.292 19.000 0.079 0.000 0.815 909 A HN 0.385 nan 8.150 nan 0.000 0.443 910 R N 0.072 120.476 120.500 -0.160 0.000 2.357 910 R HA -0.006 4.334 4.340 0.000 0.000 0.202 910 R C 0.843 177.036 176.300 -0.178 0.000 1.047 910 R CA 1.256 57.235 56.100 -0.201 0.000 1.034 910 R CB -0.328 29.785 30.300 -0.312 0.000 0.875 910 R HN 0.442 nan 8.270 nan 0.000 0.473 911 K N -0.048 120.200 120.400 -0.254 0.000 2.361 911 K HA 0.037 4.357 4.320 0.000 0.000 0.196 911 K C -0.374 175.787 176.600 -0.732 0.000 1.039 911 K CA 0.558 56.526 56.287 -0.531 0.000 1.001 911 K CB 0.174 32.244 32.500 -0.717 0.000 0.795 911 K HN 0.134 nan 8.250 nan 0.000 0.495 912 W N 1.249 122.556 121.300 0.012 0.000 2.606 912 W HA 0.253 4.913 4.660 0.001 0.000 0.332 912 W C 0.374 176.866 176.519 -0.044 0.000 1.052 912 W CA -1.023 56.328 57.345 0.011 0.000 1.223 912 W CB 1.174 30.652 29.460 0.030 0.000 1.383 912 W HN -0.213 nan 8.180 nan 0.000 0.524 913 S N 1.035 116.847 115.700 0.188 0.000 2.572 913 S HA 0.082 4.553 4.470 0.000 0.000 0.279 913 S C 0.789 175.409 174.600 0.033 0.000 1.341 913 S CA -0.163 58.081 58.200 0.073 0.000 1.043 913 S CB 0.964 64.194 63.200 0.051 0.000 0.887 913 S HN 0.453 nan 8.310 nan 0.000 0.516 914 S N 2.221 117.919 115.700 -0.004 0.000 2.558 914 S HA 0.112 4.582 4.470 0.000 0.000 0.217 914 S C 0.660 175.214 174.600 -0.077 0.000 0.975 914 S CA -0.063 58.108 58.200 -0.047 0.000 0.912 914 S CB -0.182 63.002 63.200 -0.026 0.000 0.776 914 S HN 0.769 nan 8.310 nan 0.000 0.526 915 K N 1.627 121.993 120.400 -0.057 0.000 2.378 915 K HA 0.305 4.625 4.320 0.000 0.000 0.288 915 K C 0.804 177.343 176.600 -0.102 0.000 1.057 915 K CA 0.616 56.864 56.287 -0.065 0.000 0.971 915 K CB -0.113 32.364 32.500 -0.038 0.000 0.975 915 K HN 0.253 nan 8.250 nan 0.000 0.475 916 G N 3.219 111.944 108.800 -0.125 0.000 2.136 916 G HA2 -0.237 3.724 3.960 0.000 0.000 0.242 916 G HA3 -0.237 3.724 3.960 0.000 0.000 0.242 916 G C -0.380 174.361 174.900 -0.264 0.000 0.989 916 G CA 0.107 45.106 45.100 -0.169 0.000 0.682 916 G HN 0.692 nan 8.290 nan 0.000 0.522 917 N N 0.153 118.692 118.700 -0.268 0.000 2.701 917 N HA 0.290 5.030 4.740 0.000 0.000 0.258 917 N C 0.266 175.625 175.510 -0.252 0.000 1.262 917 N CA -0.313 52.511 53.050 -0.377 0.000 0.780 917 N CB 1.073 39.195 38.487 -0.608 0.000 1.380 917 N HN -0.059 nan 8.380 nan 0.000 0.548 918 D N 2.016 122.307 120.400 -0.181 0.000 2.219 918 D HA 0.066 4.706 4.640 0.000 0.000 0.205 918 D C 1.833 178.089 176.300 -0.073 0.000 0.970 918 D CA 0.585 54.527 54.000 -0.097 0.000 0.851 918 D CB 0.618 41.386 40.800 -0.053 0.000 0.943 918 D HN 0.613 nan 8.370 nan 0.000 0.488 919 I N 0.412 120.922 120.570 -0.099 0.000 2.252 919 I HA -0.199 3.971 4.170 0.000 0.000 0.245 919 I C 2.024 178.108 176.117 -0.054 0.000 1.102 919 I CA 0.467 61.740 61.300 -0.044 0.000 1.385 919 I CB 0.084 38.082 38.000 -0.003 0.000 1.064 919 I HN -0.007 nan 8.210 nan 0.000 0.414 920 I N 0.927 121.405 120.570 -0.153 0.000 2.361 920 I HA -0.231 3.940 4.170 0.000 0.000 0.251 920 I C 2.727 178.832 176.117 -0.021 0.000 1.133 920 I CA 1.516 62.766 61.300 -0.084 0.000 1.413 920 I CB -1.276 36.632 38.000 -0.154 0.000 1.073 920 I HN 0.171 nan 8.210 nan 0.000 0.424 921 A N 0.494 123.288 122.820 -0.042 0.000 1.930 921 A HA 0.037 4.357 4.320 0.000 0.000 0.215 921 A C 2.519 180.114 177.584 0.018 0.000 1.176 921 A CA 1.368 53.400 52.037 -0.008 0.000 0.632 921 A CB -0.539 18.447 19.000 -0.024 0.000 0.819 921 A HN 0.371 nan 8.150 nan 0.000 0.445 922 A N -0.134 122.693 122.820 0.013 0.000 1.969 922 A HA 0.256 4.576 4.320 0.000 0.000 0.218 922 A C 2.406 180.021 177.584 0.051 0.000 1.169 922 A CA 1.717 53.772 52.037 0.030 0.000 0.635 922 A CB -0.762 18.253 19.000 0.025 0.000 0.810 922 A HN 0.897 nan 8.150 nan 0.000 0.445 923 A N 0.129 122.984 122.820 0.058 0.000 1.873 923 A HA -0.126 4.194 4.320 0.000 0.000 0.215 923 A C 2.093 179.750 177.584 0.121 0.000 1.186 923 A CA 1.775 53.863 52.037 0.086 0.000 0.616 923 A CB -0.403 18.652 19.000 0.093 0.000 0.823 923 A HN 0.510 nan 8.150 nan 0.000 0.442 924 K N -0.671 119.801 120.400 0.120 0.000 2.057 924 K HA -0.118 4.203 4.320 0.000 0.000 0.207 924 K C 2.358 179.073 176.600 0.191 0.000 1.049 924 K CA 1.481 57.886 56.287 0.197 0.000 0.931 924 K CB -0.190 32.396 32.500 0.144 0.000 0.714 924 K HN 0.356 nan 8.250 nan 0.000 0.440 925 R N 0.590 121.156 120.500 0.110 0.000 2.096 925 R HA -0.158 4.182 4.340 0.000 0.000 0.240 925 R C 2.415 178.758 176.300 0.071 0.000 1.139 925 R CA 1.989 58.133 56.100 0.073 0.000 0.952 925 R CB -0.219 30.109 30.300 0.047 0.000 0.854 925 R HN 0.237 nan 8.270 nan 0.000 0.436 926 M N -0.133 119.516 119.600 0.081 0.000 2.086 926 M HA -0.170 4.311 4.480 0.000 0.000 0.261 926 M C 2.181 178.539 176.300 0.096 0.000 1.067 926 M CA 2.074 57.419 55.300 0.075 0.000 1.116 926 M CB -0.133 32.511 32.600 0.074 0.000 1.348 926 M HN 0.235 nan 8.290 nan 0.000 0.407 927 A N 0.610 123.523 122.820 0.156 0.000 1.892 927 A HA -0.207 4.113 4.320 0.000 0.000 0.218 927 A C 1.899 179.567 177.584 0.140 0.000 1.188 927 A CA 1.742 53.913 52.037 0.224 0.000 0.631 927 A CB -1.068 18.175 19.000 0.405 0.000 0.822 927 A HN 0.537 nan 8.150 nan 0.000 0.447 928 L N -0.659 120.597 121.223 0.054 0.000 2.093 928 L HA -0.085 4.256 4.340 0.000 0.000 0.208 928 L C 2.497 179.315 176.870 -0.087 0.000 1.085 928 L CA 1.381 56.160 54.840 -0.101 0.000 0.755 928 L CB -1.053 40.949 42.059 -0.095 0.000 0.904 928 L HN 0.383 nan 8.230 nan 0.000 0.435 929 L N -2.077 119.132 121.223 -0.022 0.000 2.093 929 L HA -0.216 4.124 4.340 0.000 0.000 0.208 929 L C 2.443 179.305 176.870 -0.013 0.000 1.085 929 L CA 0.822 55.651 54.840 -0.019 0.000 0.755 929 L CB -0.440 41.621 42.059 0.004 0.000 0.904 929 L HN 0.258 nan 8.230 nan 0.000 0.435 930 M N -0.043 119.566 119.600 0.014 0.000 2.229 930 M HA -0.106 4.374 4.480 0.000 0.000 0.264 930 M C 2.253 178.559 176.300 0.011 0.000 1.063 930 M CA 1.805 57.123 55.300 0.029 0.000 1.114 930 M CB -0.488 32.153 32.600 0.067 0.000 1.387 930 M HN 0.201 nan 8.290 nan 0.000 0.420 931 A N -0.758 122.040 122.820 -0.037 0.000 1.902 931 A HA -0.195 4.126 4.320 0.000 0.000 0.217 931 A C 2.062 179.578 177.584 -0.114 0.000 1.181 931 A CA 2.067 54.027 52.037 -0.128 0.000 0.623 931 A CB -0.863 17.860 19.000 -0.462 0.000 0.818 931 A HN 0.547 nan 8.150 nan 0.000 0.443 932 E N -0.397 119.739 120.200 -0.107 0.000 2.106 932 E HA -0.143 4.208 4.350 0.000 0.000 0.192 932 E C 1.922 178.497 176.600 -0.041 0.000 0.984 932 E CA 1.443 57.796 56.400 -0.078 0.000 0.806 932 E CB -0.346 29.313 29.700 -0.068 0.000 0.750 932 E HN 0.568 nan 8.360 nan 0.000 0.458 933 M N 0.087 119.672 119.600 -0.025 0.000 2.296 933 M HA -0.126 4.355 4.480 0.000 0.000 0.265 933 M C 2.012 178.311 176.300 -0.002 0.000 1.064 933 M CA 1.546 56.842 55.300 -0.008 0.000 1.109 933 M CB -0.157 32.445 32.600 0.003 0.000 1.396 933 M HN 0.279 nan 8.290 nan 0.000 0.430 934 S N 0.122 115.821 115.700 -0.001 0.000 2.442 934 S HA -0.130 4.340 4.470 0.000 0.000 0.236 934 S C 1.616 176.216 174.600 0.001 0.000 1.007 934 S CA 0.835 59.041 58.200 0.009 0.000 0.965 934 S CB -0.433 62.781 63.200 0.023 0.000 0.773 934 S HN 0.580 nan 8.310 nan 0.000 0.504 935 R N 0.063 120.555 120.500 -0.014 0.000 2.300 935 R HA 0.407 4.747 4.340 0.000 0.000 0.199 935 R C 1.611 177.904 176.300 -0.011 0.000 0.920 935 R CA 0.304 56.394 56.100 -0.016 0.000 1.046 935 R CB -0.116 30.166 30.300 -0.031 0.000 0.984 935 R HN 0.407 nan 8.270 nan 0.000 0.493 936 L N -0.510 120.708 121.223 -0.008 0.000 2.425 936 L HA 0.050 4.390 4.340 0.000 0.000 0.215 936 L C 1.980 178.850 176.870 0.000 0.000 1.065 936 L CA 0.161 54.998 54.840 -0.006 0.000 0.842 936 L CB -0.055 42.000 42.059 -0.007 0.000 1.033 936 L HN -0.080 nan 8.230 nan 0.000 0.474 937 V N 0.543 120.460 119.914 0.004 0.000 2.278 937 V HA -0.321 3.799 4.120 0.000 0.000 0.251 937 V C 2.691 178.789 176.094 0.007 0.000 1.062 937 V CA 1.834 64.139 62.300 0.008 0.000 1.038 937 V CB -0.790 31.041 31.823 0.013 0.000 0.646 937 V HN 0.469 nan 8.190 nan 0.000 0.447 938 R N 0.233 120.736 120.500 0.005 0.000 2.055 938 R HA 0.206 4.547 4.340 0.000 0.000 0.221 938 R C 2.402 178.703 176.300 0.002 0.000 1.154 938 R CA 1.129 57.231 56.100 0.004 0.000 0.975 938 R CB -1.702 28.601 30.300 0.005 0.000 0.869 938 R HN 0.474 nan 8.270 nan 0.000 0.437 939 G N 0.798 109.598 108.800 -0.000 0.000 3.545 939 G HA2 -0.381 3.579 3.960 0.000 0.000 0.372 939 G HA3 -0.381 3.579 3.960 0.000 0.000 0.372 939 G C 0.945 175.844 174.900 -0.002 0.000 2.079 939 G CA 2.698 47.797 45.100 -0.003 0.000 2.328 939 G HN 0.884 nan 8.290 nan 0.000 0.909 940 G N -1.414 107.386 108.800 -0.001 0.000 2.499 940 G HA2 0.115 4.075 3.960 0.000 0.000 0.232 940 G HA3 0.115 4.075 3.960 0.000 0.000 0.232 940 G C 0.370 175.269 174.900 -0.001 0.000 1.251 940 G CA 0.800 45.899 45.100 -0.001 0.000 0.917 940 G HN 1.917 nan 8.290 nan 0.000 0.580 941 S N 1.031 116.730 115.700 -0.001 0.000 2.642 941 S HA 0.406 4.877 4.470 0.000 0.000 0.308 941 S C 1.734 176.332 174.600 -0.003 0.000 1.255 941 S CA 2.178 60.377 58.200 -0.002 0.000 1.057 941 S CB -0.294 62.905 63.200 -0.002 0.000 0.785 941 S HN 2.683 nan 8.310 nan 0.000 0.500 942 G N 2.979 111.778 108.800 -0.002 0.000 2.179 942 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 942 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 942 G C 0.512 175.409 174.900 -0.004 0.000 1.010 942 G CA 0.943 46.041 45.100 -0.003 0.000 0.736 942 G HN 1.268 nan 8.290 nan 0.000 0.513 943 T N -3.254 111.298 114.554 -0.003 0.000 3.084 943 T HA 0.366 4.716 4.350 0.000 0.000 0.270 943 T C 1.813 176.511 174.700 -0.003 0.000 1.008 943 T CA 0.706 62.804 62.100 -0.004 0.000 0.900 943 T CB 0.198 69.064 68.868 -0.004 0.000 1.084 943 T HN 0.352 nan 8.240 nan 0.000 0.538 944 K N 1.653 122.052 120.400 -0.001 0.000 2.025 944 K HA 0.032 4.353 4.320 0.000 0.000 0.207 944 K C 2.409 179.009 176.600 -0.000 0.000 1.049 944 K CA 0.946 57.233 56.287 -0.000 0.000 0.933 944 K CB -0.110 32.390 32.500 0.000 0.000 0.714 944 K HN 0.314 nan 8.250 nan 0.000 0.438 945 R N 0.782 121.281 120.500 -0.001 0.000 2.073 945 R HA -0.093 4.248 4.340 0.000 0.000 0.234 945 R C 2.509 178.808 176.300 -0.002 0.000 1.134 945 R CA 1.308 57.407 56.100 -0.001 0.000 0.952 945 R CB -0.523 29.776 30.300 -0.002 0.000 0.850 945 R HN 0.226 nan 8.270 nan 0.000 0.433 946 A N 1.269 124.087 122.820 -0.004 0.000 1.917 946 A HA -0.208 4.113 4.320 0.000 0.000 0.219 946 A C 2.079 179.660 177.584 -0.005 0.000 1.182 946 A CA 1.472 53.505 52.037 -0.006 0.000 0.633 946 A CB -0.508 18.487 19.000 -0.009 0.000 0.819 946 A HN 0.287 nan 8.150 nan 0.000 0.448 947 L N -0.388 120.833 121.223 -0.003 0.000 2.044 947 L HA 0.002 4.343 4.340 0.000 0.000 0.205 947 L C 2.195 179.066 176.870 0.002 0.000 1.075 947 L CA 1.728 56.568 54.840 -0.000 0.000 0.747 947 L CB -0.452 41.608 42.059 0.001 0.000 0.903 947 L HN 0.392 nan 8.230 nan 0.000 0.435 948 I N -0.508 120.063 120.570 0.002 0.000 2.361 948 I HA -0.256 3.914 4.170 0.000 0.000 0.251 948 I C 2.492 178.611 176.117 0.003 0.000 1.133 948 I CA 1.190 62.492 61.300 0.003 0.000 1.413 948 I CB -0.259 37.742 38.000 0.003 0.000 1.073 948 I HN 0.422 nan 8.210 nan 0.000 0.424 949 Q N 0.369 120.170 119.800 0.001 0.000 2.079 949 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 949 Q C 2.358 178.358 176.000 0.000 0.000 0.974 949 Q CA 1.923 57.727 55.803 0.000 0.000 0.840 949 Q CB -0.750 27.986 28.738 -0.002 0.000 0.898 949 Q HN 0.558 nan 8.270 nan 0.000 0.430 950 C N -0.086 119.213 119.300 -0.001 0.000 2.413 950 C HA -0.073 4.387 4.460 0.000 0.000 0.277 950 C C 2.710 177.702 174.990 0.004 0.000 1.228 950 C CA 1.354 60.371 59.018 -0.001 0.000 1.731 950 C CB -1.447 26.290 27.740 -0.004 0.000 2.042 950 C HN 0.657 nan 8.230 nan 0.000 0.468 951 A N -0.002 122.821 122.820 0.006 0.000 1.908 951 A HA -0.246 4.074 4.320 0.000 0.000 0.218 951 A C 2.311 179.902 177.584 0.010 0.000 1.181 951 A CA 2.177 54.220 52.037 0.010 0.000 0.627 951 A CB -0.799 18.207 19.000 0.011 0.000 0.818 951 A HN 0.778 nan 8.150 nan 0.000 0.445 952 K N -0.570 119.835 120.400 0.008 0.000 2.026 952 K HA -0.205 4.115 4.320 0.000 0.000 0.208 952 K C 1.362 177.967 176.600 0.009 0.000 1.048 952 K CA 1.789 58.081 56.287 0.008 0.000 0.929 952 K CB -0.271 32.233 32.500 0.006 0.000 0.713 952 K HN 0.440 nan 8.250 nan 0.000 0.439 953 D N 0.655 121.059 120.400 0.008 0.000 2.178 953 D HA -0.122 4.518 4.640 0.000 0.000 0.202 953 D C 2.011 178.319 176.300 0.013 0.000 0.974 953 D CA 0.891 54.896 54.000 0.009 0.000 0.841 953 D CB -0.060 40.744 40.800 0.005 0.000 0.953 953 D HN 0.300 nan 8.370 nan 0.000 0.478 954 I N 1.355 121.934 120.570 0.014 0.000 2.179 954 I HA -0.252 3.918 4.170 0.000 0.000 0.242 954 I C 2.542 178.672 176.117 0.021 0.000 1.088 954 I CA 0.959 62.270 61.300 0.020 0.000 1.357 954 I CB -0.153 37.859 38.000 0.021 0.000 1.051 954 I HN -0.086 nan 8.210 nan 0.000 0.409 955 A N 0.601 123.431 122.820 0.018 0.000 1.908 955 A HA -0.297 4.023 4.320 0.000 0.000 0.218 955 A C 2.375 179.969 177.584 0.017 0.000 1.181 955 A CA 2.115 54.162 52.037 0.017 0.000 0.627 955 A CB -0.602 18.406 19.000 0.015 0.000 0.818 955 A HN 0.392 nan 8.150 nan 0.000 0.445 956 K N -0.353 120.056 120.400 0.015 0.000 2.057 956 K HA -0.082 4.238 4.320 0.000 0.000 0.207 956 K C 2.112 178.723 176.600 0.018 0.000 1.049 956 K CA 1.250 57.546 56.287 0.015 0.000 0.931 956 K CB -0.332 32.176 32.500 0.012 0.000 0.714 956 K HN 0.364 nan 8.250 nan 0.000 0.440 957 A N 0.558 123.391 122.820 0.021 0.000 1.930 957 A HA -0.097 4.223 4.320 0.000 0.000 0.217 957 A C 2.154 179.755 177.584 0.028 0.000 1.175 957 A CA 1.835 53.887 52.037 0.026 0.000 0.627 957 A CB -0.526 18.492 19.000 0.030 0.000 0.815 957 A HN 0.361 nan 8.150 nan 0.000 0.443 958 S N 0.326 116.043 115.700 0.027 0.000 2.368 958 S HA -0.160 4.310 4.470 0.000 0.000 0.225 958 S C 1.626 176.241 174.600 0.025 0.000 1.030 958 S CA 1.487 59.704 58.200 0.028 0.000 0.999 958 S CB -0.448 62.767 63.200 0.025 0.000 0.844 958 S HN 0.612 nan 8.310 nan 0.000 0.459 959 D N 0.945 121.358 120.400 0.021 0.000 2.104 959 D HA -0.120 4.521 4.640 0.000 0.000 0.194 959 D C 2.025 178.337 176.300 0.021 0.000 0.994 959 D CA 1.182 55.193 54.000 0.018 0.000 0.830 959 D CB -0.402 40.407 40.800 0.015 0.000 0.959 959 D HN 0.359 nan 8.370 nan 0.000 0.452 960 E N 0.355 120.570 120.200 0.024 0.000 2.106 960 E HA -0.102 4.248 4.350 0.000 0.000 0.192 960 E C 1.993 178.615 176.600 0.036 0.000 0.984 960 E CA 0.538 56.956 56.400 0.029 0.000 0.806 960 E CB -0.079 29.637 29.700 0.026 0.000 0.750 960 E HN 0.048 nan 8.360 nan 0.000 0.458 961 V N 0.211 120.147 119.914 0.036 0.000 2.358 961 V HA -0.261 3.859 4.120 0.000 0.000 0.246 961 V C 2.265 178.384 176.094 0.042 0.000 1.047 961 V CA 2.129 64.455 62.300 0.044 0.000 1.035 961 V CB -0.913 30.937 31.823 0.046 0.000 0.658 961 V HN 0.349 nan 8.190 nan 0.000 0.452 962 T N -0.016 114.557 114.554 0.030 0.000 2.652 962 T HA -0.272 4.079 4.350 0.000 0.000 0.267 962 T C 2.043 176.751 174.700 0.013 0.000 1.039 962 T CA 2.037 64.149 62.100 0.020 0.000 1.153 962 T CB -0.323 68.553 68.868 0.014 0.000 0.863 962 T HN 0.439 nan 8.240 nan 0.000 0.428 963 R N 0.660 121.169 120.500 0.014 0.000 2.091 963 R HA -0.041 4.299 4.340 0.000 0.000 0.238 963 R C 2.332 178.633 176.300 0.002 0.000 1.136 963 R CA 1.317 57.420 56.100 0.005 0.000 0.959 963 R CB -0.450 29.858 30.300 0.015 0.000 0.856 963 R HN 0.369 nan 8.270 nan 0.000 0.437 964 L N 0.223 121.472 121.223 0.045 0.000 2.156 964 L HA -0.020 4.320 4.340 0.000 0.000 0.208 964 L C 2.696 179.600 176.870 0.057 0.000 1.095 964 L CA 1.090 55.989 54.840 0.098 0.000 0.770 964 L CB -0.354 41.800 42.059 0.159 0.000 0.914 964 L HN 0.295 nan 8.230 nan 0.000 0.439 965 A N -0.088 122.757 122.820 0.042 0.000 1.930 965 A HA -0.197 4.123 4.320 0.000 0.000 0.217 965 A C 2.306 179.875 177.584 -0.025 0.000 1.175 965 A CA 1.511 53.566 52.037 0.031 0.000 0.627 965 A CB -0.276 18.745 19.000 0.035 0.000 0.815 965 A HN 0.217 nan 8.150 nan 0.000 0.443 966 K N -0.327 120.045 120.400 -0.047 0.000 2.009 966 K HA -0.182 4.138 4.320 0.000 0.000 0.210 966 K C 2.033 178.545 176.600 -0.147 0.000 1.049 966 K CA 1.881 58.123 56.287 -0.076 0.000 0.929 966 K CB -0.171 32.289 32.500 -0.066 0.000 0.714 966 K HN 0.366 nan 8.250 nan 0.000 0.440 967 E N -0.014 120.037 120.200 -0.248 0.000 2.118 967 E HA -0.141 4.209 4.350 0.000 0.000 0.195 967 E C 1.886 178.161 176.600 -0.542 0.000 0.992 967 E CA 0.868 56.962 56.400 -0.509 0.000 0.804 967 E CB -0.192 28.976 29.700 -0.886 0.000 0.741 967 E HN 0.038 nan 8.360 nan 0.000 0.458 968 V N 0.606 120.331 119.914 -0.315 0.000 2.343 968 V HA -0.273 3.847 4.120 0.000 0.000 0.247 968 V C 2.169 178.232 176.094 -0.052 0.000 1.051 968 V CA 1.801 64.065 62.300 -0.059 0.000 1.036 968 V CB -0.799 31.095 31.823 0.118 0.000 0.654 968 V HN 0.346 nan 8.190 nan 0.000 0.451 969 A N -0.240 122.541 122.820 -0.066 0.000 1.873 969 A HA -0.236 4.084 4.320 0.000 0.000 0.215 969 A C 2.245 179.794 177.584 -0.058 0.000 1.186 969 A CA 1.919 53.927 52.037 -0.049 0.000 0.616 969 A CB -0.488 18.487 19.000 -0.042 0.000 0.823 969 A HN 0.527 nan 8.150 nan 0.000 0.442 970 K N -0.038 120.309 120.400 -0.089 0.000 2.127 970 K HA -0.234 4.086 4.320 0.000 0.000 0.208 970 K C 1.922 178.487 176.600 -0.058 0.000 1.047 970 K CA 1.865 58.104 56.287 -0.080 0.000 0.927 970 K CB -0.204 32.229 32.500 -0.113 0.000 0.716 970 K HN 0.784 nan 8.250 nan 0.000 0.450 971 Q N -0.329 119.437 119.800 -0.057 0.000 2.319 971 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 971 Q C 0.536 176.535 176.000 -0.001 0.000 0.896 971 Q CA -0.035 55.758 55.803 -0.016 0.000 0.942 971 Q CB 0.107 28.854 28.738 0.015 0.000 1.083 971 Q HN 0.164 nan 8.270 nan 0.000 0.510 972 C N 3.183 122.477 119.300 -0.011 0.000 2.632 972 C HA 0.140 4.600 4.460 0.000 0.000 0.415 972 C C 2.154 177.137 174.990 -0.012 0.000 1.332 972 C CA 0.534 59.547 59.018 -0.009 0.000 1.874 972 C CB 0.454 28.184 27.740 -0.017 0.000 2.596 972 C HN 0.656 nan 8.230 nan 0.000 0.590 973 T N 0.909 115.458 114.554 -0.009 0.000 2.937 973 T HA -0.030 4.320 4.350 0.000 0.000 0.260 973 T C 0.581 175.273 174.700 -0.013 0.000 1.051 973 T CA 0.457 62.551 62.100 -0.009 0.000 1.141 973 T CB -0.361 68.504 68.868 -0.006 0.000 0.879 973 T HN 0.781 nan 8.240 nan 0.000 0.459 974 D N 1.939 122.329 120.400 -0.017 0.000 2.487 974 D HA 0.026 4.666 4.640 0.000 0.000 0.243 974 D C 1.069 177.357 176.300 -0.019 0.000 1.154 974 D CA 0.117 54.105 54.000 -0.020 0.000 0.876 974 D CB 1.088 41.872 40.800 -0.027 0.000 1.161 974 D HN 0.363 nan 8.370 nan 0.000 0.478 975 K N 4.394 124.784 120.400 -0.017 0.000 2.025 975 K HA -0.149 4.171 4.320 0.000 0.000 0.207 975 K C 1.952 178.541 176.600 -0.017 0.000 1.049 975 K CA 0.591 56.868 56.287 -0.016 0.000 0.933 975 K CB 0.121 32.613 32.500 -0.013 0.000 0.714 975 K HN 0.373 nan 8.250 nan 0.000 0.438 976 R N 0.675 121.164 120.500 -0.018 0.000 2.055 976 R HA -0.034 4.306 4.340 0.000 0.000 0.226 976 R C 2.375 178.661 176.300 -0.023 0.000 1.135 976 R CA 1.204 57.293 56.100 -0.019 0.000 0.959 976 R CB -0.338 29.951 30.300 -0.018 0.000 0.854 976 R HN 0.183 nan 8.270 nan 0.000 0.431 977 I N 0.891 121.444 120.570 -0.029 0.000 2.151 977 I HA -0.340 3.830 4.170 0.000 0.000 0.243 977 I C 2.873 178.971 176.117 -0.031 0.000 1.080 977 I CA 1.619 62.898 61.300 -0.036 0.000 1.339 977 I CB -0.305 37.667 38.000 -0.046 0.000 1.039 977 I HN 0.275 nan 8.210 nan 0.000 0.409 978 R N 0.146 120.630 120.500 -0.027 0.000 2.096 978 R HA -0.169 4.171 4.340 0.000 0.000 0.235 978 R C 2.220 178.508 176.300 -0.021 0.000 1.127 978 R CA 2.032 58.118 56.100 -0.024 0.000 0.968 978 R CB -0.236 30.050 30.300 -0.023 0.000 0.861 978 R HN 0.300 nan 8.270 nan 0.000 0.440 979 T N 0.637 115.180 114.554 -0.019 0.000 2.737 979 T HA -0.071 4.279 4.350 0.000 0.000 0.265 979 T C 1.383 176.074 174.700 -0.014 0.000 1.038 979 T CA 1.622 63.712 62.100 -0.015 0.000 1.144 979 T CB -0.313 68.547 68.868 -0.013 0.000 0.866 979 T HN 0.490 nan 8.240 nan 0.000 0.434 980 N N 1.062 119.752 118.700 -0.016 0.000 2.084 980 N HA -0.088 4.653 4.740 0.000 0.000 0.190 980 N C 1.736 177.238 175.510 -0.013 0.000 1.030 980 N CA 0.739 53.781 53.050 -0.014 0.000 0.849 980 N CB -0.261 38.215 38.487 -0.019 0.000 1.012 980 N HN 0.088 nan 8.380 nan 0.000 0.423 981 L N 2.027 123.240 121.223 -0.016 0.000 1.990 981 L HA -0.118 4.223 4.340 0.000 0.000 0.213 981 L C 2.228 179.093 176.870 -0.009 0.000 1.072 981 L CA 1.389 56.222 54.840 -0.012 0.000 0.755 981 L CB -1.177 40.873 42.059 -0.015 0.000 0.889 981 L HN 0.240 nan 8.230 nan 0.000 0.432 982 L N -1.331 119.884 121.223 -0.014 0.000 2.127 982 L HA -0.291 4.049 4.340 0.000 0.000 0.211 982 L C 2.575 179.440 176.870 -0.008 0.000 1.089 982 L CA 1.099 55.931 54.840 -0.013 0.000 0.757 982 L CB -0.380 41.670 42.059 -0.016 0.000 0.899 982 L HN 0.450 nan 8.230 nan 0.000 0.434 983 Q N -0.617 119.179 119.800 -0.006 0.000 2.084 983 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 983 Q C 2.295 178.295 176.000 0.000 0.000 0.978 983 Q CA 2.080 57.881 55.803 -0.003 0.000 0.844 983 Q CB -0.069 28.667 28.738 -0.003 0.000 0.898 983 Q HN 0.610 nan 8.270 nan 0.000 0.426 984 V N -2.853 117.062 119.914 0.002 0.000 2.719 984 V HA -0.119 4.001 4.120 0.000 0.000 0.252 984 V C 1.829 177.927 176.094 0.007 0.000 1.065 984 V CA 1.117 63.421 62.300 0.007 0.000 1.086 984 V CB -0.733 31.097 31.823 0.011 0.000 0.700 984 V HN 0.348 nan 8.190 nan 0.000 0.467 985 C N 0.798 120.100 119.300 0.004 0.000 2.511 985 C HA 0.169 4.629 4.460 0.000 0.000 0.277 985 C C 2.341 177.332 174.990 0.001 0.000 1.451 985 C CA 0.451 59.470 59.018 0.002 0.000 1.735 985 C CB -1.606 26.131 27.740 -0.005 0.000 1.704 985 C HN 0.631 nan 8.230 nan 0.000 0.571 986 E N -0.078 120.123 120.200 0.002 0.000 2.332 986 E HA 0.078 4.428 4.350 0.000 0.000 0.202 986 E C 2.298 178.902 176.600 0.006 0.000 0.877 986 E CA 0.006 56.407 56.400 0.003 0.000 0.979 986 E CB -0.152 29.548 29.700 0.001 0.000 0.969 986 E HN 0.482 nan 8.360 nan 0.000 0.495 987 R N 0.800 121.305 120.500 0.008 0.000 2.075 987 R HA 0.114 4.454 4.340 0.000 0.000 0.226 987 R C 2.414 178.722 176.300 0.012 0.000 1.114 987 R CA 0.473 56.579 56.100 0.010 0.000 0.972 987 R CB -0.210 30.095 30.300 0.010 0.000 0.869 987 R HN 0.152 nan 8.270 nan 0.000 0.437 988 I N 1.072 121.650 120.570 0.013 0.000 2.208 988 I HA -0.210 3.961 4.170 0.000 0.000 0.245 988 I C -0.859 175.267 176.117 0.015 0.000 1.097 988 I CA 1.227 62.536 61.300 0.015 0.000 1.363 988 I CB -1.058 36.953 38.000 0.018 0.000 1.051 988 I HN 0.108 nan 8.210 nan 0.000 0.413 989 P HA -0.100 nan 4.420 nan 0.000 0.217 989 P C 1.661 178.969 177.300 0.014 0.000 1.150 989 P CA 1.442 64.549 63.100 0.012 0.000 0.832 989 P CB -0.101 31.605 31.700 0.009 0.000 0.787 990 T N -0.297 114.265 114.554 0.014 0.000 2.746 990 T HA -0.092 4.258 4.350 0.000 0.000 0.267 990 T C 1.752 176.464 174.700 0.020 0.000 1.039 990 T CA 1.150 63.260 62.100 0.017 0.000 1.142 990 T CB -0.860 68.018 68.868 0.017 0.000 0.866 990 T HN 0.068 nan 8.240 nan 0.000 0.444 991 I N 1.815 122.397 120.570 0.020 0.000 2.202 991 I HA -0.171 3.999 4.170 0.000 0.000 0.242 991 I C 2.830 178.960 176.117 0.022 0.000 1.091 991 I CA 1.408 62.721 61.300 0.022 0.000 1.368 991 I CB -0.548 37.462 38.000 0.017 0.000 1.058 991 I HN 0.312 nan 8.210 nan 0.000 0.410 992 S N -0.262 115.450 115.700 0.019 0.000 2.402 992 S HA -0.146 4.324 4.470 0.000 0.000 0.229 992 S C 1.986 176.596 174.600 0.018 0.000 1.021 992 S CA 1.601 59.813 58.200 0.019 0.000 0.974 992 S CB -0.873 62.338 63.200 0.018 0.000 0.800 992 S HN 0.348 nan 8.310 nan 0.000 0.484 993 T N 2.613 117.178 114.554 0.017 0.000 2.708 993 T HA -0.081 4.269 4.350 0.000 0.000 0.266 993 T C 2.025 176.736 174.700 0.018 0.000 1.037 993 T CA 1.640 63.750 62.100 0.016 0.000 1.146 993 T CB -0.386 68.490 68.868 0.014 0.000 0.865 993 T HN 0.557 nan 8.240 nan 0.000 0.435 994 Q N 0.199 120.012 119.800 0.022 0.000 2.167 994 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 994 Q C 2.355 178.371 176.000 0.028 0.000 0.970 994 Q CA 0.818 56.637 55.803 0.026 0.000 0.855 994 Q CB -0.334 28.424 28.738 0.034 0.000 0.911 994 Q HN 0.361 nan 8.270 nan 0.000 0.438 995 L N 1.215 122.454 121.223 0.027 0.000 2.083 995 L HA -0.159 4.181 4.340 0.000 0.000 0.209 995 L C 1.997 178.880 176.870 0.021 0.000 1.083 995 L CA 1.786 56.642 54.840 0.026 0.000 0.752 995 L CB -0.155 41.919 42.059 0.024 0.000 0.899 995 L HN -0.042 nan 8.230 nan 0.000 0.433 996 K N -0.395 120.016 120.400 0.018 0.000 2.057 996 K HA -0.110 4.211 4.320 0.000 0.000 0.206 996 K C 2.080 178.689 176.600 0.014 0.000 1.050 996 K CA 1.898 58.194 56.287 0.015 0.000 0.935 996 K CB -0.264 32.243 32.500 0.013 0.000 0.715 996 K HN 0.371 nan 8.250 nan 0.000 0.439 997 I N 1.240 121.819 120.570 0.015 0.000 2.127 997 I HA -0.319 3.851 4.170 0.000 0.000 0.241 997 I C 2.194 178.319 176.117 0.015 0.000 1.075 997 I CA 1.341 62.649 61.300 0.014 0.000 1.334 997 I CB -0.307 37.702 38.000 0.014 0.000 1.040 997 I HN 0.123 nan 8.210 nan 0.000 0.405 998 L N -0.338 120.896 121.223 0.019 0.000 2.083 998 L HA -0.182 4.159 4.340 0.000 0.000 0.209 998 L C 2.670 179.551 176.870 0.018 0.000 1.083 998 L CA 1.017 55.869 54.840 0.020 0.000 0.752 998 L CB -0.547 41.529 42.059 0.029 0.000 0.899 998 L HN 0.172 nan 8.230 nan 0.000 0.433 999 S N -0.849 114.862 115.700 0.017 0.000 2.368 999 S HA -0.164 4.306 4.470 0.000 0.000 0.224 999 S C 2.039 176.646 174.600 0.011 0.000 1.029 999 S CA 1.800 60.009 58.200 0.014 0.000 0.988 999 S CB -0.163 63.044 63.200 0.013 0.000 0.838 999 S HN 0.428 nan 8.310 nan 0.000 0.462 1000 T N 1.799 116.359 114.554 0.010 0.000 2.708 1000 T HA -0.098 4.252 4.350 0.000 0.000 0.266 1000 T C 2.002 176.706 174.700 0.007 0.000 1.037 1000 T CA 1.488 63.593 62.100 0.008 0.000 1.146 1000 T CB -0.577 68.295 68.868 0.007 0.000 0.865 1000 T HN 0.378 nan 8.240 nan 0.000 0.435 1001 V N 1.089 121.008 119.914 0.009 0.000 2.720 1001 V HA -0.069 4.052 4.120 0.000 0.000 0.256 1001 V C 2.223 178.321 176.094 0.008 0.000 1.082 1001 V CA 1.972 64.276 62.300 0.008 0.000 1.101 1001 V CB -0.513 31.315 31.823 0.008 0.000 0.693 1001 V HN 0.241 nan 8.190 nan 0.000 0.479 1002 K N 1.422 121.827 120.400 0.009 0.000 2.076 1002 K HA 0.208 4.528 4.320 0.000 0.000 0.204 1002 K C 2.137 178.741 176.600 0.007 0.000 1.051 1002 K CA 1.786 58.078 56.287 0.009 0.000 0.949 1002 K CB -0.934 31.573 32.500 0.011 0.000 0.726 1002 K HN 0.524 nan 8.250 nan 0.000 0.443 1003 A N 0.235 123.059 122.820 0.006 0.000 1.978 1003 A HA -0.160 4.160 4.320 0.000 0.000 0.220 1003 A C 2.098 179.684 177.584 0.004 0.000 1.170 1003 A CA 2.330 54.370 52.037 0.004 0.000 0.636 1003 A CB -1.414 17.588 19.000 0.004 0.000 0.810 1003 A HN 0.613 nan 8.150 nan 0.000 0.448 1004 T N -2.264 112.292 114.554 0.004 0.000 3.051 1004 T HA -0.023 4.327 4.350 0.000 0.000 0.269 1004 T C 1.465 176.166 174.700 0.003 0.000 1.127 1004 T CA 1.363 63.465 62.100 0.003 0.000 1.107 1004 T CB -0.400 68.470 68.868 0.003 0.000 0.898 1004 T HN 0.486 nan 8.240 nan 0.000 0.517 1005 M N 0.182 119.784 119.600 0.004 0.000 2.441 1005 M HA 0.386 4.866 4.480 0.000 0.000 0.244 1005 M C 0.685 176.986 176.300 0.003 0.000 1.122 1005 M CA 0.038 55.340 55.300 0.003 0.000 1.041 1005 M CB -0.290 32.313 32.600 0.004 0.000 1.438 1005 M HN 0.208 nan 8.290 nan 0.000 0.484 1014 E N 1.128 121.329 120.200 0.002 0.000 2.016 1014 E HA -0.104 4.247 4.350 0.000 0.000 0.190 1014 E C 1.275 177.876 176.600 0.002 0.000 0.985 1014 E CA 0.516 56.916 56.400 0.002 0.000 0.802 1014 E CB 0.304 30.005 29.700 0.001 0.000 0.762 1014 E HN 0.461 nan 8.360 nan 0.000 0.448 1015 E N 0.466 120.667 120.200 0.001 0.000 2.114 1015 E HA -0.238 4.112 4.350 0.000 0.000 0.199 1015 E C 2.168 178.770 176.600 0.003 0.000 1.008 1015 E CA 1.192 57.592 56.400 0.001 0.000 0.810 1015 E CB -0.076 29.624 29.700 0.001 0.000 0.739 1015 E HN 0.044 nan 8.360 nan 0.000 0.456 1016 S N 0.173 115.875 115.700 0.003 0.000 2.368 1016 S HA -0.175 4.295 4.470 0.000 0.000 0.224 1016 S C 1.829 176.433 174.600 0.006 0.000 1.029 1016 S CA 1.348 59.551 58.200 0.005 0.000 0.988 1016 S CB -0.070 63.133 63.200 0.005 0.000 0.838 1016 S HN 0.126 nan 8.310 nan 0.000 0.462 1017 E N 1.275 121.478 120.200 0.006 0.000 2.110 1017 E HA -0.119 4.231 4.350 0.000 0.000 0.193 1017 E C 2.137 178.742 176.600 0.008 0.000 0.988 1017 E CA 1.223 57.627 56.400 0.008 0.000 0.804 1017 E CB -0.376 29.328 29.700 0.007 0.000 0.745 1017 E HN 0.640 nan 8.360 nan 0.000 0.458 1018 Q N -0.796 119.007 119.800 0.005 0.000 2.084 1018 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 1018 Q C 2.031 178.035 176.000 0.006 0.000 0.978 1018 Q CA 1.351 57.156 55.803 0.003 0.000 0.844 1018 Q CB -0.163 28.574 28.738 -0.002 0.000 0.898 1018 Q HN 0.326 nan 8.270 nan 0.000 0.426 1019 A N -0.085 122.739 122.820 0.007 0.000 1.940 1019 A HA -0.207 4.113 4.320 0.000 0.000 0.219 1019 A C 2.170 179.764 177.584 0.017 0.000 1.176 1019 A CA 2.029 54.072 52.037 0.011 0.000 0.631 1019 A CB -0.898 18.107 19.000 0.009 0.000 0.814 1019 A HN 0.432 nan 8.150 nan 0.000 0.446 1020 T N -0.190 114.375 114.554 0.017 0.000 2.737 1020 T HA -0.117 4.233 4.350 0.000 0.000 0.265 1020 T C 1.779 176.498 174.700 0.032 0.000 1.038 1020 T CA 1.679 63.792 62.100 0.022 0.000 1.144 1020 T CB -0.250 68.630 68.868 0.019 0.000 0.866 1020 T HN 0.678 nan 8.240 nan 0.000 0.434 1021 E N 0.753 120.971 120.200 0.030 0.000 2.110 1021 E HA -0.034 4.317 4.350 0.000 0.000 0.193 1021 E C 2.212 178.848 176.600 0.060 0.000 0.988 1021 E CA 0.953 57.378 56.400 0.041 0.000 0.804 1021 E CB -0.205 29.511 29.700 0.025 0.000 0.745 1021 E HN 0.469 nan 8.360 nan 0.000 0.458 1022 M N 0.025 119.649 119.600 0.040 0.000 2.159 1022 M HA -0.142 4.338 4.480 0.000 0.000 0.263 1022 M C 2.234 178.587 176.300 0.089 0.000 1.063 1022 M CA 0.887 56.215 55.300 0.048 0.000 1.110 1022 M CB -0.130 32.482 32.600 0.020 0.000 1.374 1022 M HN 0.156 nan 8.290 nan 0.000 0.411 1023 L N -0.002 121.259 121.223 0.063 0.000 2.056 1023 L HA -0.069 4.272 4.340 0.000 0.000 0.207 1023 L C 2.163 179.072 176.870 0.065 0.000 1.078 1023 L CA 1.482 56.357 54.840 0.057 0.000 0.749 1023 L CB -0.530 41.552 42.059 0.038 0.000 0.901 1023 L HN 0.005 nan 8.230 nan 0.000 0.433 1024 V N -0.837 119.118 119.914 0.069 0.000 2.427 1024 V HA -0.293 3.828 4.120 0.000 0.000 0.248 1024 V C 2.489 178.626 176.094 0.071 0.000 1.051 1024 V CA 1.794 64.131 62.300 0.061 0.000 1.048 1024 V CB -0.807 31.050 31.823 0.057 0.000 0.666 1024 V HN 0.675 nan 8.190 nan 0.000 0.456 1025 H N 0.760 119.840 119.070 0.016 0.000 2.321 1025 H HA -0.167 4.389 4.556 0.000 0.000 0.300 1025 H C 2.364 177.703 175.328 0.017 0.000 1.087 1025 H CA 2.189 58.247 56.048 0.016 0.000 1.319 1025 H CB -0.151 29.619 29.762 0.013 0.000 1.379 1025 H HN 0.406 nan 8.280 nan 0.000 0.501 1026 N N 0.523 119.275 118.700 0.088 0.000 2.084 1026 N HA -0.177 4.563 4.740 0.000 0.000 0.190 1026 N C 2.080 177.580 175.510 -0.018 0.000 1.030 1026 N CA 1.491 54.563 53.050 0.037 0.000 0.849 1026 N CB -0.386 38.150 38.487 0.081 0.000 1.012 1026 N HN 0.496 nan 8.380 nan 0.000 0.423 1027 A N 0.936 123.759 122.820 0.004 0.000 1.948 1027 A HA -0.189 4.132 4.320 0.000 0.000 0.220 1027 A C 2.202 179.778 177.584 -0.014 0.000 1.177 1027 A CA 1.478 53.518 52.037 0.005 0.000 0.636 1027 A CB -0.628 18.384 19.000 0.020 0.000 0.815 1027 A HN 0.566 nan 8.150 nan 0.000 0.449 1028 Q N -0.707 119.064 119.800 -0.048 0.000 2.172 1028 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 1028 Q C 1.845 177.795 176.000 -0.083 0.000 0.964 1028 Q CA 1.361 57.127 55.803 -0.062 0.000 0.855 1028 Q CB -0.234 28.453 28.738 -0.086 0.000 0.918 1028 Q HN 0.816 nan 8.270 nan 0.000 0.444 1029 N N 0.251 118.873 118.700 -0.131 0.000 2.166 1029 N HA -0.155 4.586 4.740 0.000 0.000 0.186 1029 N C 1.650 177.138 175.510 -0.038 0.000 1.019 1029 N CA 0.435 53.424 53.050 -0.101 0.000 0.856 1029 N CB 0.034 38.452 38.487 -0.114 0.000 0.993 1029 N HN 0.067 nan 8.380 nan 0.000 0.426 1030 L N 1.265 122.475 121.223 -0.021 0.000 1.994 1030 L HA -0.074 4.267 4.340 0.000 0.000 0.208 1030 L C 2.100 178.979 176.870 0.016 0.000 1.071 1030 L CA 1.561 56.404 54.840 0.005 0.000 0.745 1030 L CB -0.568 41.499 42.059 0.014 0.000 0.892 1030 L HN 0.189 nan 8.230 nan 0.000 0.431 1031 M N -0.940 118.671 119.600 0.018 0.000 2.144 1031 M HA -0.287 4.193 4.480 0.000 0.000 0.260 1031 M C 2.236 178.552 176.300 0.027 0.000 1.067 1031 M CA 1.785 57.105 55.300 0.033 0.000 1.095 1031 M CB -1.304 31.317 32.600 0.036 0.000 1.365 1031 M HN 0.525 nan 8.290 nan 0.000 0.406 1032 Q N 0.023 119.828 119.800 0.009 0.000 2.016 1032 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 1032 Q C 2.083 178.092 176.000 0.015 0.000 0.978 1032 Q CA 2.024 57.831 55.803 0.007 0.000 0.833 1032 Q CB 0.131 28.863 28.738 -0.011 0.000 0.895 1032 Q HN 0.429 nan 8.270 nan 0.000 0.427 1033 S N -0.010 115.697 115.700 0.012 0.000 2.383 1033 S HA -0.131 4.339 4.470 0.000 0.000 0.229 1033 S C 1.945 176.563 174.600 0.030 0.000 1.030 1033 S CA 1.324 59.534 58.200 0.017 0.000 1.002 1033 S CB -0.182 63.026 63.200 0.014 0.000 0.829 1033 S HN 0.254 nan 8.310 nan 0.000 0.467 1034 V N 1.342 121.279 119.914 0.038 0.000 2.379 1034 V HA -0.103 4.017 4.120 0.000 0.000 0.245 1034 V C 2.334 178.468 176.094 0.067 0.000 1.044 1034 V CA 1.435 63.768 62.300 0.054 0.000 1.036 1034 V CB -0.433 31.425 31.823 0.059 0.000 0.664 1034 V HN 0.372 nan 8.190 nan 0.000 0.453 1035 K N 0.033 120.470 120.400 0.062 0.000 2.032 1035 K HA -0.217 4.103 4.320 0.000 0.000 0.209 1035 K C 2.147 178.784 176.600 0.062 0.000 1.048 1035 K CA 1.930 58.259 56.287 0.071 0.000 0.927 1035 K CB -0.151 32.382 32.500 0.056 0.000 0.712 1035 K HN 0.584 nan 8.250 nan 0.000 0.441 1036 E N -0.479 119.746 120.200 0.041 0.000 2.153 1036 E HA -0.143 4.208 4.350 0.000 0.000 0.194 1036 E C 1.883 178.498 176.600 0.026 0.000 0.988 1036 E CA 1.342 57.758 56.400 0.027 0.000 0.811 1036 E CB -0.064 29.645 29.700 0.016 0.000 0.746 1036 E HN 0.298 nan 8.360 nan 0.000 0.466 1037 T N 1.037 115.616 114.554 0.041 0.000 2.777 1037 T HA -0.104 4.246 4.350 0.000 0.000 0.266 1037 T C 2.163 176.907 174.700 0.072 0.000 1.040 1037 T CA 0.788 62.916 62.100 0.048 0.000 1.141 1037 T CB -0.192 68.710 68.868 0.056 0.000 0.868 1037 T HN -0.022 nan 8.240 nan 0.000 0.444 1038 V N 1.956 121.934 119.914 0.107 0.000 2.287 1038 V HA -0.238 3.882 4.120 0.000 0.000 0.248 1038 V C 2.626 178.742 176.094 0.036 0.000 1.053 1038 V CA 1.767 64.176 62.300 0.181 0.000 1.027 1038 V CB -0.522 31.428 31.823 0.212 0.000 0.646 1038 V HN 0.457 nan 8.190 nan 0.000 0.447 1039 R N -0.632 119.866 120.500 -0.003 0.000 2.073 1039 R HA -0.093 4.248 4.340 0.000 0.000 0.229 1039 R C 2.271 178.471 176.300 -0.167 0.000 1.120 1039 R CA 1.080 57.124 56.100 -0.093 0.000 0.967 1039 R CB -0.378 29.913 30.300 -0.015 0.000 0.862 1039 R HN 0.421 nan 8.270 nan 0.000 0.436 1040 E N 1.214 121.355 120.200 -0.098 0.000 2.077 1040 E HA -0.114 4.237 4.350 0.000 0.000 0.193 1040 E C 2.029 178.537 176.600 -0.154 0.000 0.989 1040 E CA 1.441 57.779 56.400 -0.103 0.000 0.800 1040 E CB -0.221 29.450 29.700 -0.049 0.000 0.746 1040 E HN 0.328 nan 8.360 nan 0.000 0.452 1041 A N 1.293 124.038 122.820 -0.126 0.000 1.933 1041 A HA -0.182 4.139 4.320 0.000 0.000 0.218 1041 A C 2.124 179.401 177.584 -0.510 0.000 1.175 1041 A CA 1.462 53.440 52.037 -0.099 0.000 0.628 1041 A CB -0.332 18.776 19.000 0.180 0.000 0.814 1041 A HN 0.136 nan 8.150 nan 0.000 0.444 1042 E N 0.229 119.767 120.200 -1.103 0.000 2.072 1042 E HA -0.126 4.224 4.350 0.000 0.000 0.191 1042 E C 2.180 178.239 176.600 -0.902 0.000 0.985 1042 E CA 1.162 56.432 56.400 -1.883 0.000 0.801 1042 E CB -0.237 28.441 29.700 -1.704 0.000 0.750 1042 E HN 0.493 nan 8.360 nan 0.000 0.452 1043 A N 0.938 123.454 122.820 -0.508 0.000 1.969 1043 A HA 0.015 4.335 4.320 0.000 0.000 0.218 1043 A C 2.282 179.730 177.584 -0.228 0.000 1.169 1043 A CA 1.520 53.383 52.037 -0.290 0.000 0.635 1043 A CB -0.392 18.497 19.000 -0.184 0.000 0.810 1043 A HN 0.294 nan 8.150 nan 0.000 0.445 1044 A N 0.185 122.873 122.820 -0.220 0.000 2.168 1044 A HA 0.071 4.391 4.320 0.000 0.000 0.215 1044 A C 2.203 179.730 177.584 -0.095 0.000 1.152 1044 A CA 1.618 53.584 52.037 -0.119 0.000 0.716 1044 A CB -0.624 18.336 19.000 -0.066 0.000 0.794 1044 A HN 0.908 nan 8.150 nan 0.000 0.465 1045 S N -0.742 114.847 115.700 -0.185 0.000 2.558 1045 S HA 0.127 4.597 4.470 0.000 0.000 0.217 1045 S C 1.594 176.149 174.600 -0.075 0.000 0.975 1045 S CA 0.369 58.514 58.200 -0.093 0.000 0.912 1045 S CB -0.392 62.732 63.200 -0.126 0.000 0.776 1045 S HN 0.441 nan 8.310 nan 0.000 0.526 1046 I N 1.682 122.185 120.570 -0.112 0.000 2.339 1046 I HA 0.022 4.192 4.170 0.000 0.000 0.245 1046 I C 0.569 176.664 176.117 -0.037 0.000 1.096 1046 I CA 0.820 62.077 61.300 -0.070 0.000 1.408 1046 I CB -0.368 37.581 38.000 -0.085 0.000 1.092 1046 I HN 0.397 nan 8.210 nan 0.000 0.423 1047 K N 3.345 123.722 120.400 -0.039 0.000 2.419 1047 K HA 0.540 4.861 4.320 0.000 0.000 0.244 1047 K C -0.545 176.050 176.600 -0.009 0.000 1.045 1047 K CA -0.197 56.078 56.287 -0.021 0.000 1.004 1047 K CB 1.229 33.714 32.500 -0.025 0.000 1.376 1047 K HN 0.124 nan 8.250 nan 0.000 0.460 1048 I N 0.185 120.759 120.570 0.006 0.000 2.947 1048 I HA 0.440 4.610 4.170 0.000 0.000 0.314 1048 I C 0.344 176.473 176.117 0.020 0.000 1.028 1048 I CA -1.359 59.954 61.300 0.022 0.000 1.077 1048 I CB 1.248 39.275 38.000 0.044 0.000 1.274 1048 I HN 0.512 nan 8.210 nan 0.000 0.485 1049 R N 1.060 121.575 120.500 0.026 0.000 2.441 1049 R HA 0.243 4.583 4.340 0.000 0.000 0.284 1049 R C 0.307 176.622 176.300 0.025 0.000 1.070 1049 R CA -0.134 55.978 56.100 0.021 0.000 1.047 1049 R CB 1.166 31.477 30.300 0.018 0.000 1.016 1049 R HN 0.746 nan 8.270 nan 0.000 0.477 1050 T N 1.898 116.463 114.554 0.018 0.000 2.904 1050 T HA -0.062 4.288 4.350 0.000 0.000 0.267 1050 T C 0.348 175.061 174.700 0.021 0.000 1.059 1050 T CA 1.006 63.117 62.100 0.019 0.000 1.137 1050 T CB -0.005 68.871 68.868 0.013 0.000 0.879 1050 T HN 0.607 nan 8.240 nan 0.000 0.467 1051 D N 1.728 122.139 120.400 0.019 0.000 2.344 1051 D HA 0.345 4.985 4.640 0.000 0.000 0.242 1051 D C 0.378 176.694 176.300 0.027 0.000 1.159 1051 D CA -0.007 54.005 54.000 0.019 0.000 0.859 1051 D CB -0.202 40.606 40.800 0.013 0.000 0.925 1051 D HN 0.391 nan 8.370 nan 0.000 0.510 1052 A N -0.219 122.624 122.820 0.039 0.000 2.294 1052 A HA 0.699 5.019 4.320 0.000 0.000 0.330 1052 A C 0.736 178.365 177.584 0.074 0.000 1.133 1052 A CA -0.558 51.514 52.037 0.060 0.000 0.836 1052 A CB 1.326 20.373 19.000 0.077 0.000 1.190 1052 A HN 0.114 nan 8.150 nan 0.000 0.492 1053 G N 0.024 108.888 108.800 0.106 0.000 4.138 1053 G HA2 0.550 4.511 3.960 0.000 0.000 0.335 1053 G HA3 0.550 4.511 3.960 0.000 0.000 0.335 1053 G C -1.085 173.963 174.900 0.247 0.000 1.517 1053 G CA -0.124 45.049 45.100 0.121 0.000 0.960 1053 G HN 0.835 nan 8.290 nan 0.000 0.493 1054 F N 0.807 120.761 119.950 0.006 0.000 2.735 1054 F HA 0.501 5.027 4.527 -0.000 0.000 0.316 1054 F C -1.395 174.413 175.800 0.014 0.000 1.093 1054 F CA -0.297 57.708 58.000 0.007 0.000 0.989 1054 F CB 1.470 40.476 39.000 0.009 0.000 1.246 1054 F HN 0.234 nan 8.300 nan 0.000 0.463 1055 T N 5.938 120.200 114.554 -0.487 0.000 3.933 1055 T HA 0.383 4.733 4.350 0.000 0.000 0.357 1055 T C -1.425 173.067 174.700 -0.346 0.000 1.077 1055 T CA -0.631 61.336 62.100 -0.222 0.000 1.082 1055 T CB 1.164 69.970 68.868 -0.104 0.000 1.158 1055 T HN 0.588 nan 8.240 nan 0.000 0.472 1056 L N 2.802 123.931 121.223 -0.157 0.000 2.292 1056 L HA 0.551 4.891 4.340 0.000 0.000 0.284 1056 L C 0.779 177.497 176.870 -0.253 0.000 1.065 1056 L CA -0.809 53.878 54.840 -0.254 0.000 0.806 1056 L CB 1.212 43.194 42.059 -0.127 0.000 1.175 1056 L HN 0.480 nan 8.230 nan 0.000 0.431 1057 R N 2.917 123.188 120.500 -0.382 0.000 2.265 1057 R HA 0.202 4.543 4.340 0.000 0.000 0.314 1057 R C -1.593 174.462 176.300 -0.409 0.000 1.053 1057 R CA -0.341 55.618 56.100 -0.236 0.000 0.931 1057 R CB 0.604 30.810 30.300 -0.157 0.000 1.024 1057 R HN 0.477 nan 8.270 nan 0.000 0.457 1058 W N 5.130 126.379 121.300 -0.085 0.000 2.406 1058 W HA 0.348 5.008 4.660 0.001 0.000 0.308 1058 W C -1.101 175.521 176.519 0.172 0.000 0.965 1058 W CA -0.540 56.720 57.345 -0.140 0.000 1.589 1058 W CB 1.522 30.725 29.460 -0.428 0.000 1.417 1058 W HN 0.127 nan 8.180 nan 0.000 0.415 1059 V N 4.373 124.558 119.914 0.452 0.000 2.487 1059 V HA 0.468 4.588 4.120 0.000 0.000 0.298 1059 V C 0.490 176.831 176.094 0.413 0.000 1.028 1059 V CA -1.381 61.152 62.300 0.388 0.000 0.860 1059 V CB 1.123 33.052 31.823 0.177 0.000 0.991 1059 V HN 0.227 nan 8.190 nan 0.000 0.427 1060 R N 2.599 123.235 120.500 0.226 0.000 2.827 1060 R HA 0.331 4.672 4.340 0.000 0.000 0.269 1060 R C -0.141 176.117 176.300 -0.070 0.000 1.048 1060 R CA -0.112 55.913 56.100 -0.125 0.000 1.173 1060 R CB 0.390 30.563 30.300 -0.212 0.000 1.070 1060 R HN 0.582 nan 8.270 nan 0.000 0.498 1061 K N 0.917 121.226 120.400 -0.152 0.000 2.339 1061 K HA 0.246 4.566 4.320 0.000 0.000 0.264 1061 K C -0.859 175.680 176.600 -0.101 0.000 0.986 1061 K CA -0.229 56.004 56.287 -0.091 0.000 0.866 1061 K CB 1.468 33.916 32.500 -0.087 0.000 1.103 1061 K HN 0.457 nan 8.250 nan 0.000 0.441 1062 T N 4.240 118.756 114.554 -0.063 0.000 2.767 1062 T HA 0.414 4.764 4.350 0.000 0.000 0.284 1062 T C -1.450 173.224 174.700 -0.043 0.000 0.973 1062 T CA -1.199 60.867 62.100 -0.057 0.000 0.996 1062 T CB 0.944 69.787 68.868 -0.041 0.000 0.927 1062 T HN 0.489 nan 8.240 nan 0.000 0.456 1063 P HA 0.000 nan 4.420 nan 0.000 0.216 1063 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 1063 P CB 0.000 31.679 31.700 -0.036 0.000 0.726