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 1moj_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQKNARATA GEVEGSDALR MDADRAEQCV DALNADLANV YVLYHQLKKH DATA SEQUENCE HWNVEGAEFR DLHLFLGEAA ETAEEVADEL AERVQALGGV PHASPETLQA DATA SEQUENCE EASVDVEDED VYDIRTSLAN DMAIYGDIIE ATREHTELAE NLGDHATAHM DATA SEQUENCE LREGLIELED DAHHIEHYLE DDTLVTQGAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 T N 2.308 116.862 114.554 -0.001 0.000 3.113 3 T HA 0.128 4.479 4.350 0.001 0.000 0.263 3 T C 0.926 175.626 174.700 -0.001 0.000 1.143 3 T CA 1.157 63.257 62.100 -0.001 0.000 1.090 3 T CB -0.198 68.670 68.868 -0.001 0.000 0.922 3 T HN 0.531 nan 8.240 nan 0.000 0.521 4 Q N 0.126 119.926 119.800 -0.000 0.000 2.172 4 Q HA 0.212 4.552 4.340 0.001 0.000 0.217 4 Q C -0.090 175.910 176.000 -0.000 0.000 0.832 4 Q CA -0.137 55.666 55.803 -0.000 0.000 1.010 4 Q CB 0.683 29.420 28.738 -0.000 0.000 1.133 4 Q HN 0.339 nan 8.270 nan 0.000 0.489 5 K N 0.794 121.194 120.400 -0.000 0.000 2.237 5 K HA 0.169 4.489 4.320 0.001 0.000 0.270 5 K C 0.518 177.118 176.600 0.000 0.000 1.015 5 K CA -0.337 55.950 56.287 0.000 0.000 0.949 5 K CB 0.677 33.178 32.500 0.000 0.000 0.976 5 K HN 0.015 nan 8.250 nan 0.000 0.472 6 N N 1.076 119.776 118.700 0.000 0.000 2.173 6 N HA -0.073 4.667 4.740 0.001 0.000 0.184 6 N C 0.315 175.825 175.510 0.000 0.000 1.025 6 N CA 0.538 53.588 53.050 0.000 0.000 0.852 6 N CB -0.284 38.203 38.487 0.001 0.000 0.998 6 N HN 0.654 nan 8.380 nan 0.000 0.427 7 A N 1.396 124.217 122.820 0.001 0.000 2.546 7 A HA -0.006 4.315 4.320 0.001 0.000 0.243 7 A C 1.446 179.030 177.584 -0.000 0.000 1.063 7 A CA -0.019 52.018 52.037 0.001 0.000 0.757 7 A CB 0.217 19.218 19.000 0.002 0.000 0.991 7 A HN 0.299 nan 8.150 nan 0.000 0.503 8 R N 1.446 121.946 120.500 -0.001 0.000 2.119 8 R HA 0.209 4.549 4.340 0.001 0.000 0.222 8 R C 0.479 176.778 176.300 -0.003 0.000 1.088 8 R CA 1.371 57.470 56.100 -0.002 0.000 0.984 8 R CB -0.007 30.292 30.300 -0.002 0.000 0.884 8 R HN 0.918 nan 8.270 nan 0.000 0.447 9 A N -0.500 122.318 122.820 -0.003 0.000 2.549 9 A HA 0.479 4.800 4.320 0.001 0.000 0.297 9 A C -1.183 176.400 177.584 -0.002 0.000 1.061 9 A CA -0.642 51.392 52.037 -0.004 0.000 0.690 9 A CB 1.976 20.972 19.000 -0.007 0.000 1.287 9 A HN 0.107 nan 8.150 nan 0.000 0.402 10 T N 2.033 116.586 114.554 -0.002 0.000 2.795 10 T HA 0.591 4.942 4.350 0.001 0.000 0.282 10 T C 0.569 175.270 174.700 0.002 0.000 0.980 10 T CA 0.423 62.524 62.100 0.002 0.000 1.012 10 T CB 1.245 70.114 68.868 0.002 0.000 0.936 10 T HN 1.409 nan 8.240 nan 0.000 0.457 11 A N 2.170 124.996 122.820 0.010 0.000 2.565 11 A HA 0.487 4.807 4.320 0.001 0.000 0.237 11 A C 1.604 179.198 177.584 0.017 0.000 1.053 11 A CA 0.582 52.629 52.037 0.017 0.000 0.755 11 A CB -0.793 18.231 19.000 0.039 0.000 0.980 11 A HN 1.576 nan 8.150 nan 0.000 0.506 12 G N 1.549 110.354 108.800 0.008 0.000 2.234 12 G HA2 -0.194 3.766 3.960 0.001 0.000 0.235 12 G HA3 -0.194 3.766 3.960 0.001 0.000 0.235 12 G C 0.079 174.975 174.900 -0.005 0.000 0.997 12 G CA 0.400 45.506 45.100 0.009 0.000 0.623 12 G HN 0.870 nan 8.290 nan 0.000 0.514 13 E N -0.108 120.086 120.200 -0.010 0.000 2.313 13 E HA 0.556 4.906 4.350 0.001 0.000 0.272 13 E C -0.528 176.059 176.600 -0.022 0.000 1.038 13 E CA -0.437 55.956 56.400 -0.012 0.000 0.863 13 E CB 2.322 32.017 29.700 -0.009 0.000 1.060 13 E HN 0.152 nan 8.360 nan 0.000 0.402 14 V N 2.863 122.765 119.914 -0.021 0.000 2.488 14 V HA 0.050 4.170 4.120 0.001 0.000 0.293 14 V C 0.451 176.532 176.094 -0.020 0.000 1.027 14 V CA -0.530 61.755 62.300 -0.026 0.000 0.862 14 V CB 1.229 33.033 31.823 -0.031 0.000 1.008 14 V HN 0.832 nan 8.190 nan 0.000 0.428 15 E N 3.872 124.060 120.200 -0.019 0.000 2.474 15 E HA 0.464 4.814 4.350 0.001 0.000 0.195 15 E C 0.976 177.566 176.600 -0.016 0.000 1.039 15 E CA 0.449 56.840 56.400 -0.016 0.000 0.881 15 E CB 0.809 30.502 29.700 -0.013 0.000 0.970 15 E HN 0.984 nan 8.360 nan 0.000 0.486 16 G N 0.996 109.784 108.800 -0.020 0.000 2.645 16 G HA2 -0.257 3.703 3.960 0.001 0.000 0.239 16 G HA3 -0.257 3.703 3.960 0.001 0.000 0.239 16 G C -0.410 174.480 174.900 -0.017 0.000 1.331 16 G CA -0.118 44.970 45.100 -0.019 0.000 0.890 16 G HN 0.544 nan 8.290 nan 0.000 0.572 17 S N -1.083 114.609 115.700 -0.014 0.000 2.603 17 S HA 0.561 5.031 4.470 0.001 0.000 0.274 17 S C 0.327 174.921 174.600 -0.009 0.000 1.168 17 S CA 0.509 58.702 58.200 -0.012 0.000 0.963 17 S CB 1.698 64.891 63.200 -0.012 0.000 1.078 17 S HN 0.560 nan 8.310 nan 0.000 0.477 18 D N 3.330 123.726 120.400 -0.008 0.000 2.162 18 D HA 0.058 4.698 4.640 0.001 0.000 0.203 18 D C 2.136 178.433 176.300 -0.005 0.000 0.967 18 D CA 1.372 55.369 54.000 -0.006 0.000 0.840 18 D CB -0.223 40.574 40.800 -0.005 0.000 0.972 18 D HN 0.647 nan 8.370 nan 0.000 0.482 19 A N 1.003 123.820 122.820 -0.005 0.000 1.883 19 A HA -0.112 4.208 4.320 0.001 0.000 0.217 19 A C 2.153 179.734 177.584 -0.004 0.000 1.186 19 A CA 0.972 53.006 52.037 -0.004 0.000 0.624 19 A CB -0.686 18.311 19.000 -0.005 0.000 0.822 19 A HN 0.229 nan 8.150 nan 0.000 0.444 20 L N -1.250 119.970 121.223 -0.005 0.000 2.611 20 L HA 0.111 4.452 4.340 0.001 0.000 0.229 20 L C 0.136 177.004 176.870 -0.004 0.000 1.137 20 L CA -0.358 54.480 54.840 -0.004 0.000 0.901 20 L CB -0.147 41.909 42.059 -0.006 0.000 1.098 20 L HN 0.278 nan 8.230 nan 0.000 0.456 21 R N 0.670 121.167 120.500 -0.004 0.000 3.251 21 R HA -0.197 4.144 4.340 0.001 0.000 0.249 21 R C -0.347 175.949 176.300 -0.007 0.000 0.949 21 R CA 0.624 56.721 56.100 -0.004 0.000 0.645 21 R CB -1.626 28.674 30.300 -0.001 0.000 1.065 21 R HN 0.278 nan 8.270 nan 0.000 0.452 22 M N 1.903 121.497 119.600 -0.010 0.000 2.093 22 M HA 0.191 4.671 4.480 0.001 0.000 0.297 22 M C -0.380 175.911 176.300 -0.015 0.000 0.938 22 M CA -0.966 54.325 55.300 -0.015 0.000 0.920 22 M CB 1.076 33.664 32.600 -0.019 0.000 1.517 22 M HN 0.186 nan 8.290 nan 0.000 0.427 23 D N 3.283 123.674 120.400 -0.015 0.000 2.382 23 D HA 0.145 4.785 4.640 0.001 0.000 0.240 23 D C 0.655 176.945 176.300 -0.017 0.000 1.146 23 D CA 0.165 54.157 54.000 -0.014 0.000 0.897 23 D CB 0.874 41.667 40.800 -0.012 0.000 1.197 23 D HN 0.699 nan 8.370 nan 0.000 0.432 24 A N 1.530 124.341 122.820 -0.015 0.000 1.978 24 A HA -0.263 4.057 4.320 0.001 0.000 0.220 24 A C 1.861 179.434 177.584 -0.018 0.000 1.170 24 A CA 1.830 53.857 52.037 -0.017 0.000 0.636 24 A CB -0.578 18.413 19.000 -0.014 0.000 0.810 24 A HN 0.813 nan 8.150 nan 0.000 0.448 25 D N -0.696 119.694 120.400 -0.016 0.000 2.097 25 D HA -0.190 4.450 4.640 0.001 0.000 0.197 25 D C 2.192 178.480 176.300 -0.020 0.000 0.984 25 D CA 1.437 55.428 54.000 -0.016 0.000 0.826 25 D CB -0.124 40.669 40.800 -0.012 0.000 0.973 25 D HN 0.503 nan 8.370 nan 0.000 0.460 26 R N 0.249 120.736 120.500 -0.022 0.000 2.073 26 R HA -0.035 4.306 4.340 0.001 0.000 0.229 26 R C 2.391 178.670 176.300 -0.035 0.000 1.120 26 R CA 1.276 57.359 56.100 -0.028 0.000 0.967 26 R CB -0.229 30.053 30.300 -0.029 0.000 0.862 26 R HN 0.118 nan 8.270 nan 0.000 0.436 27 A N 0.995 123.796 122.820 -0.033 0.000 1.908 27 A HA -0.244 4.077 4.320 0.001 0.000 0.218 27 A C 2.011 179.569 177.584 -0.043 0.000 1.181 27 A CA 1.792 53.807 52.037 -0.037 0.000 0.627 27 A CB -0.642 18.340 19.000 -0.031 0.000 0.818 27 A HN 0.609 nan 8.150 nan 0.000 0.445 28 E N -0.358 119.820 120.200 -0.037 0.000 2.153 28 E HA -0.245 4.105 4.350 0.001 0.000 0.194 28 E C 2.100 178.672 176.600 -0.046 0.000 0.988 28 E CA 1.262 57.639 56.400 -0.039 0.000 0.811 28 E CB -0.148 29.536 29.700 -0.028 0.000 0.746 28 E HN 0.780 nan 8.360 nan 0.000 0.466 29 Q N -0.437 119.337 119.800 -0.044 0.000 2.079 29 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 29 Q C 2.425 178.378 176.000 -0.079 0.000 0.974 29 Q CA 1.580 57.353 55.803 -0.050 0.000 0.840 29 Q CB -0.053 28.662 28.738 -0.039 0.000 0.898 29 Q HN 0.429 nan 8.270 nan 0.000 0.430 30 C N -0.268 118.984 119.300 -0.079 0.000 2.466 30 C HA -0.047 4.413 4.460 0.001 0.000 0.278 30 C C 2.704 177.621 174.990 -0.120 0.000 1.288 30 C CA 0.192 59.149 59.018 -0.102 0.000 1.722 30 C CB -0.674 27.021 27.740 -0.076 0.000 2.017 30 C HN 0.319 nan 8.230 nan 0.000 0.488 31 V N 1.460 121.318 119.914 -0.093 0.000 2.343 31 V HA -0.216 3.904 4.120 0.001 0.000 0.247 31 V C 2.094 178.124 176.094 -0.107 0.000 1.051 31 V CA 2.232 64.475 62.300 -0.095 0.000 1.036 31 V CB -0.684 31.092 31.823 -0.078 0.000 0.654 31 V HN 0.497 nan 8.190 nan 0.000 0.451 32 D N 0.329 120.673 120.400 -0.094 0.000 2.117 32 D HA -0.116 4.524 4.640 0.001 0.000 0.197 32 D C 2.214 178.443 176.300 -0.118 0.000 0.987 32 D CA 1.651 55.608 54.000 -0.073 0.000 0.829 32 D CB -0.284 40.488 40.800 -0.047 0.000 0.961 32 D HN 0.459 nan 8.370 nan 0.000 0.460 33 A N 0.630 123.303 122.820 -0.245 0.000 1.873 33 A HA -0.080 4.241 4.320 0.001 0.000 0.215 33 A C 2.411 179.755 177.584 -0.401 0.000 1.186 33 A CA 0.786 52.472 52.037 -0.586 0.000 0.616 33 A CB -0.777 17.656 19.000 -0.945 0.000 0.823 33 A HN 0.178 nan 8.150 nan 0.000 0.442 34 L N -0.289 120.793 121.223 -0.234 0.000 2.046 34 L HA -0.203 4.137 4.340 0.001 0.000 0.208 34 L C 2.387 179.230 176.870 -0.046 0.000 1.077 34 L CA 1.311 56.087 54.840 -0.106 0.000 0.747 34 L CB -0.632 41.374 42.059 -0.089 0.000 0.896 34 L HN 0.359 nan 8.230 nan 0.000 0.432 35 N N 0.056 118.716 118.700 -0.067 0.000 2.244 35 N HA -0.122 4.618 4.740 0.001 0.000 0.183 35 N C 1.812 177.417 175.510 0.159 0.000 1.016 35 N CA 1.401 54.423 53.050 -0.047 0.000 0.866 35 N CB -0.076 38.255 38.487 -0.260 0.000 0.980 35 N HN 0.320 nan 8.380 nan 0.000 0.430 36 A N 0.850 123.744 122.820 0.124 0.000 1.898 36 A HA -0.124 4.196 4.320 0.001 0.000 0.216 36 A C 1.849 179.523 177.584 0.151 0.000 1.181 36 A CA 1.524 53.656 52.037 0.158 0.000 0.620 36 A CB -0.408 18.681 19.000 0.148 0.000 0.819 36 A HN 0.131 nan 8.150 nan 0.000 0.442 37 D N -0.417 120.071 120.400 0.148 0.000 2.117 37 D HA -0.122 4.519 4.640 0.001 0.000 0.197 37 D C 1.861 178.210 176.300 0.081 0.000 0.987 37 D CA 1.227 55.303 54.000 0.127 0.000 0.829 37 D CB -0.443 40.446 40.800 0.148 0.000 0.961 37 D HN 0.324 nan 8.370 nan 0.000 0.460 38 L N 1.120 122.393 121.223 0.084 0.000 2.012 38 L HA -0.150 4.190 4.340 0.001 0.000 0.210 38 L C 2.094 179.059 176.870 0.158 0.000 1.073 38 L CA 2.076 56.967 54.840 0.085 0.000 0.748 38 L CB -0.999 41.120 42.059 0.099 0.000 0.891 38 L HN -0.007 nan 8.230 nan 0.000 0.431 39 A N -0.362 122.580 122.820 0.203 0.000 1.883 39 A HA -0.243 4.077 4.320 0.001 0.000 0.217 39 A C 2.120 179.783 177.584 0.131 0.000 1.186 39 A CA 2.015 54.157 52.037 0.175 0.000 0.624 39 A CB -0.852 18.207 19.000 0.099 0.000 0.822 39 A HN 0.646 nan 8.150 nan 0.000 0.444 40 N N 0.008 118.762 118.700 0.090 0.000 2.142 40 N HA -0.100 4.640 4.740 0.001 0.000 0.186 40 N C 1.710 177.236 175.510 0.028 0.000 1.023 40 N CA 1.549 54.629 53.050 0.050 0.000 0.852 40 N CB -0.532 37.973 38.487 0.030 0.000 0.998 40 N HN 0.264 nan 8.380 nan 0.000 0.424 41 V N 0.352 120.273 119.914 0.013 0.000 2.427 41 V HA -0.206 3.914 4.120 0.001 0.000 0.248 41 V C 1.821 177.905 176.094 -0.017 0.000 1.051 41 V CA 1.286 63.552 62.300 -0.057 0.000 1.048 41 V CB -0.645 31.108 31.823 -0.116 0.000 0.666 41 V HN 0.321 nan 8.190 nan 0.000 0.456 42 Y N 0.203 120.529 120.300 0.044 0.000 2.314 42 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 42 Y C 2.435 178.463 175.900 0.214 0.000 1.129 42 Y CA 1.229 59.398 58.100 0.115 0.000 1.201 42 Y CB 0.232 38.759 38.460 0.112 0.000 0.999 42 Y HN 0.278 nan 8.280 nan 0.000 0.541 43 V N -1.784 118.301 119.914 0.286 0.000 2.453 43 V HA -0.227 3.893 4.120 0.001 0.000 0.247 43 V C 2.056 178.211 176.094 0.101 0.000 1.048 43 V CA 1.437 63.850 62.300 0.189 0.000 1.049 43 V CB -1.017 30.858 31.823 0.086 0.000 0.672 43 V HN 0.368 nan 8.190 nan 0.000 0.457 44 L N 0.393 121.631 121.223 0.024 0.000 2.012 44 L HA -0.124 4.216 4.340 0.001 0.000 0.210 44 L C 2.502 179.313 176.870 -0.098 0.000 1.073 44 L CA 2.756 57.530 54.840 -0.110 0.000 0.748 44 L CB -1.261 40.654 42.059 -0.240 0.000 0.891 44 L HN 0.535 nan 8.230 nan 0.000 0.431 45 Y N -0.293 119.924 120.300 -0.139 0.000 2.081 45 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 45 Y C 2.684 178.438 175.900 -0.242 0.000 1.163 45 Y CA 2.425 60.410 58.100 -0.192 0.000 1.135 45 Y CB -0.696 37.673 38.460 -0.151 0.000 0.970 45 Y HN 0.389 nan 8.280 nan 0.000 0.498 46 H N -0.261 118.686 119.070 -0.206 0.000 2.423 46 H HA -0.148 4.409 4.556 0.000 0.000 0.297 46 H C 2.174 177.245 175.328 -0.428 0.000 1.075 46 H CA 1.841 57.668 56.048 -0.368 0.000 1.342 46 H CB -0.156 29.573 29.762 -0.057 0.000 1.395 46 H HN 0.557 nan 8.280 nan 0.000 0.530 47 Q N 0.454 120.112 119.800 -0.237 0.000 2.187 47 Q HA -0.026 4.314 4.340 0.001 0.000 0.199 47 Q C 2.372 178.006 176.000 -0.610 0.000 0.957 47 Q CA 0.371 55.937 55.803 -0.395 0.000 0.857 47 Q CB 0.169 28.739 28.738 -0.280 0.000 0.929 47 Q HN 0.359 nan 8.270 nan 0.000 0.453 48 L N 0.371 121.326 121.223 -0.447 0.000 2.093 48 L HA -0.187 4.153 4.340 0.001 0.000 0.208 48 L C 2.407 178.977 176.870 -0.500 0.000 1.085 48 L CA 1.047 55.668 54.840 -0.365 0.000 0.755 48 L CB -0.339 41.549 42.059 -0.284 0.000 0.904 48 L HN 0.147 nan 8.230 nan 0.000 0.435 49 K N 0.307 120.240 120.400 -0.779 0.000 2.026 49 K HA -0.230 4.091 4.320 0.001 0.000 0.208 49 K C 2.073 177.864 176.600 -1.347 0.000 1.048 49 K CA 1.221 56.812 56.287 -1.161 0.000 0.929 49 K CB -0.211 31.424 32.500 -1.441 0.000 0.713 49 K HN 0.246 nan 8.250 nan 0.000 0.439 50 K N 0.984 120.823 120.400 -0.936 0.000 2.044 50 K HA -0.207 4.113 4.320 0.001 0.000 0.210 50 K C 1.896 178.468 176.600 -0.048 0.000 1.049 50 K CA 1.735 57.793 56.287 -0.382 0.000 0.927 50 K CB -0.183 32.195 32.500 -0.202 0.000 0.713 50 K HN 0.375 nan 8.250 nan 0.000 0.443 51 H N -2.034 116.982 119.070 -0.091 0.000 2.423 51 H HA -0.131 4.425 4.556 0.000 0.000 0.297 51 H C 2.214 177.583 175.328 0.068 0.000 1.075 51 H CA 1.096 57.156 56.048 0.021 0.000 1.342 51 H CB -0.075 29.704 29.762 0.028 0.000 1.395 51 H HN 0.457 nan 8.280 nan 0.000 0.530 52 H N 0.253 119.303 119.070 -0.033 0.000 2.293 52 H HA -0.192 4.364 4.556 0.000 0.000 0.300 52 H C 1.726 177.223 175.328 0.282 0.000 1.082 52 H CA 1.912 57.946 56.048 -0.023 0.000 1.308 52 H CB -0.274 29.290 29.762 -0.330 0.000 1.375 52 H HN 0.330 nan 8.280 nan 0.000 0.495 53 W N 0.895 122.259 121.300 0.107 0.000 2.355 53 W HA -0.068 4.592 4.660 0.001 0.000 0.309 53 W C 1.826 178.375 176.519 0.049 0.000 1.206 53 W CA 0.896 58.269 57.345 0.047 0.000 1.284 53 W CB -0.892 28.611 29.460 0.071 0.000 1.145 53 W HN 0.370 nan 8.180 nan 0.000 0.502 54 N N -0.002 118.891 118.700 0.322 0.000 2.424 54 N HA -0.047 4.694 4.740 0.001 0.000 0.178 54 N C 0.597 176.184 175.510 0.130 0.000 1.060 54 N CA 0.196 53.360 53.050 0.190 0.000 0.901 54 N CB 0.037 38.635 38.487 0.185 0.000 0.979 54 N HN -0.169 nan 8.380 nan 0.000 0.451 55 V N 2.066 122.089 119.914 0.181 0.000 2.584 55 V HA -0.091 4.029 4.120 0.001 0.000 0.303 55 V C 0.037 176.223 176.094 0.153 0.000 1.035 55 V CA 0.670 63.073 62.300 0.171 0.000 1.172 55 V CB 0.049 32.004 31.823 0.220 0.000 0.896 55 V HN 0.189 nan 8.190 nan 0.000 0.486 56 E N 4.172 124.418 120.200 0.076 0.000 2.433 56 E HA 0.823 5.173 4.350 0.001 0.000 0.273 56 E C -0.010 176.630 176.600 0.066 0.000 0.950 56 E CA -0.333 56.044 56.400 -0.039 0.000 0.796 56 E CB 2.109 31.741 29.700 -0.113 0.000 1.330 56 E HN 1.190 nan 8.360 nan 0.000 0.455 57 G N -0.201 108.621 108.800 0.037 0.000 2.422 57 G HA2 0.021 3.981 3.960 0.001 0.000 0.607 57 G HA3 0.021 3.981 3.960 0.001 0.000 0.607 57 G C 0.422 175.418 174.900 0.161 0.000 1.270 57 G CA -0.208 44.941 45.100 0.082 0.000 0.992 57 G HN 0.627 nan 8.290 nan 0.000 0.499 58 A N -0.531 122.353 122.820 0.107 0.000 1.978 58 A HA 0.117 4.437 4.320 0.001 0.000 0.220 58 A C 1.671 179.322 177.584 0.111 0.000 1.170 58 A CA 2.560 54.658 52.037 0.102 0.000 0.636 58 A CB -0.355 18.682 19.000 0.062 0.000 0.810 58 A HN 1.464 nan 8.150 nan 0.000 0.448 59 E N -0.599 119.665 120.200 0.106 0.000 2.789 59 E HA 0.100 4.450 4.350 0.001 0.000 0.208 59 E C 0.796 177.414 176.600 0.030 0.000 0.988 59 E CA -0.250 56.185 56.400 0.059 0.000 1.092 59 E CB -1.067 28.664 29.700 0.052 0.000 1.066 59 E HN 0.590 nan 8.360 nan 0.000 0.465 60 F N 1.890 121.847 119.950 0.011 0.000 2.134 60 F HA 0.013 4.540 4.527 0.000 0.000 0.299 60 F C 2.205 178.041 175.800 0.059 0.000 1.097 60 F CA 1.204 59.214 58.000 0.016 0.000 1.264 60 F CB -0.148 38.847 39.000 -0.009 0.000 1.001 60 F HN -0.028 nan 8.300 nan 0.000 0.479 61 R N 0.465 120.073 120.500 -1.486 0.000 2.075 61 R HA -0.196 4.144 4.340 0.001 0.000 0.232 61 R C 1.990 178.087 176.300 -0.340 0.000 1.126 61 R CA 2.076 57.481 56.100 -1.159 0.000 0.963 61 R CB -0.804 28.994 30.300 -0.837 0.000 0.858 61 R HN 0.510 nan 8.270 nan 0.000 0.435 62 D N -0.028 120.260 120.400 -0.187 0.000 2.117 62 D HA -0.135 4.506 4.640 0.001 0.000 0.198 62 D C 2.033 178.378 176.300 0.076 0.000 0.982 62 D CA 0.985 54.983 54.000 -0.003 0.000 0.828 62 D CB 0.039 40.873 40.800 0.056 0.000 0.967 62 D HN 0.226 nan 8.370 nan 0.000 0.464 63 L N -0.682 120.541 121.223 -0.000 0.000 2.093 63 L HA -0.104 4.236 4.340 0.001 0.000 0.208 63 L C 2.375 179.342 176.870 0.161 0.000 1.085 63 L CA 1.107 55.952 54.840 0.009 0.000 0.755 63 L CB -0.529 41.462 42.059 -0.114 0.000 0.904 63 L HN 0.239 nan 8.230 nan 0.000 0.435 64 H N 0.386 119.471 119.070 0.025 0.000 2.319 64 H HA -0.183 4.374 4.556 0.000 0.000 0.299 64 H C 2.120 177.580 175.328 0.220 0.000 1.092 64 H CA 1.896 57.999 56.048 0.092 0.000 1.302 64 H CB -0.076 29.665 29.762 -0.035 0.000 1.373 64 H HN 0.150 nan 8.280 nan 0.000 0.497 65 L N -1.061 120.229 121.223 0.111 0.000 2.056 65 L HA -0.120 4.221 4.340 0.001 0.000 0.207 65 L C 2.334 179.228 176.870 0.040 0.000 1.078 65 L CA 1.253 56.125 54.840 0.053 0.000 0.749 65 L CB -0.585 41.521 42.059 0.077 0.000 0.901 65 L HN 0.280 nan 8.230 nan 0.000 0.433 66 F N 0.997 120.944 119.950 -0.005 0.000 2.075 66 F HA -0.212 4.315 4.527 0.000 0.000 0.297 66 F C 2.198 177.975 175.800 -0.037 0.000 1.113 66 F CA 1.541 59.531 58.000 -0.016 0.000 1.218 66 F CB -0.333 38.712 39.000 0.075 0.000 0.984 66 F HN -0.147 nan 8.300 nan 0.000 0.472 67 L N 0.105 121.211 121.223 -0.196 0.000 2.083 67 L HA -0.142 4.198 4.340 0.001 0.000 0.209 67 L C 2.798 179.415 176.870 -0.421 0.000 1.083 67 L CA 1.296 55.963 54.840 -0.289 0.000 0.752 67 L CB -1.557 40.522 42.059 0.033 0.000 0.899 67 L HN 0.390 nan 8.230 nan 0.000 0.433 68 G N -0.423 108.110 108.800 -0.446 0.000 2.418 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 68 G C 1.433 176.061 174.900 -0.454 0.000 1.158 68 G CA 0.523 45.147 45.100 -0.794 0.000 0.771 68 G HN 0.406 nan 8.290 nan 0.000 0.545 69 E N 0.460 120.450 120.200 -0.349 0.000 2.106 69 E HA 0.027 4.378 4.350 0.001 0.000 0.192 69 E C 2.891 179.307 176.600 -0.306 0.000 0.984 69 E CA 0.655 56.893 56.400 -0.270 0.000 0.806 69 E CB -0.133 29.438 29.700 -0.214 0.000 0.750 69 E HN 0.411 nan 8.360 nan 0.000 0.458 70 A N 1.475 124.009 122.820 -0.477 0.000 1.898 70 A HA -0.084 4.236 4.320 0.001 0.000 0.216 70 A C 2.380 179.844 177.584 -0.199 0.000 1.181 70 A CA 1.570 53.382 52.037 -0.375 0.000 0.620 70 A CB -0.576 18.093 19.000 -0.552 0.000 0.819 70 A HN 0.288 nan 8.150 nan 0.000 0.442 71 A N -0.297 122.367 122.820 -0.260 0.000 1.877 71 A HA -0.185 4.135 4.320 0.001 0.000 0.216 71 A C 2.029 179.608 177.584 -0.008 0.000 1.186 71 A CA 1.814 53.750 52.037 -0.169 0.000 0.620 71 A CB -0.590 18.177 19.000 -0.388 0.000 0.822 71 A HN 0.665 nan 8.150 nan 0.000 0.443 72 E N -0.789 119.355 120.200 -0.094 0.000 2.085 72 E HA -0.184 4.166 4.350 0.001 0.000 0.194 72 E C 1.970 178.528 176.600 -0.069 0.000 0.994 72 E CA 1.747 58.111 56.400 -0.059 0.000 0.801 72 E CB -0.188 29.460 29.700 -0.088 0.000 0.743 72 E HN 0.541 nan 8.360 nan 0.000 0.453 73 T N 0.358 114.866 114.554 -0.077 0.000 2.746 73 T HA -0.137 4.214 4.350 0.001 0.000 0.267 73 T C 1.809 176.469 174.700 -0.067 0.000 1.039 73 T CA 1.336 63.400 62.100 -0.060 0.000 1.142 73 T CB -0.307 68.539 68.868 -0.036 0.000 0.866 73 T HN 0.358 nan 8.240 nan 0.000 0.444 74 A N 1.220 124.007 122.820 -0.055 0.000 1.933 74 A HA -0.121 4.200 4.320 0.001 0.000 0.218 74 A C 2.262 179.711 177.584 -0.225 0.000 1.175 74 A CA 1.490 53.473 52.037 -0.091 0.000 0.628 74 A CB -0.468 18.504 19.000 -0.046 0.000 0.814 74 A HN 0.466 nan 8.150 nan 0.000 0.444 75 E N -0.110 119.947 120.200 -0.239 0.000 2.106 75 E HA -0.182 4.169 4.350 0.001 0.000 0.192 75 E C 1.865 178.251 176.600 -0.356 0.000 0.984 75 E CA 1.238 57.340 56.400 -0.496 0.000 0.806 75 E CB -0.090 29.327 29.700 -0.472 0.000 0.750 75 E HN 0.768 nan 8.360 nan 0.000 0.458 76 E N -0.138 119.937 120.200 -0.208 0.000 2.107 76 E HA -0.117 4.234 4.350 0.001 0.000 0.191 76 E C 2.208 178.718 176.600 -0.149 0.000 0.982 76 E CA 0.859 57.169 56.400 -0.149 0.000 0.809 76 E CB 0.185 29.828 29.700 -0.094 0.000 0.756 76 E HN 0.090 nan 8.360 nan 0.000 0.459 77 V N 1.487 121.309 119.914 -0.153 0.000 2.343 77 V HA -0.269 3.851 4.120 0.001 0.000 0.247 77 V C 2.349 178.339 176.094 -0.173 0.000 1.051 77 V CA 1.851 64.074 62.300 -0.128 0.000 1.036 77 V CB -0.667 31.098 31.823 -0.097 0.000 0.654 77 V HN 0.304 nan 8.190 nan 0.000 0.451 78 A N 0.009 122.648 122.820 -0.301 0.000 1.902 78 A HA -0.314 4.006 4.320 0.001 0.000 0.217 78 A C 2.038 179.474 177.584 -0.247 0.000 1.181 78 A CA 2.268 54.073 52.037 -0.387 0.000 0.623 78 A CB -0.725 17.700 19.000 -0.959 0.000 0.818 78 A HN 0.605 nan 8.150 nan 0.000 0.443 79 D N -0.750 119.514 120.400 -0.227 0.000 2.117 79 D HA -0.151 4.490 4.640 0.001 0.000 0.197 79 D C 1.962 178.216 176.300 -0.076 0.000 0.987 79 D CA 1.436 55.367 54.000 -0.116 0.000 0.829 79 D CB -0.015 40.723 40.800 -0.104 0.000 0.961 79 D HN 0.405 nan 8.370 nan 0.000 0.460 80 E N -0.171 119.980 120.200 -0.081 0.000 2.031 80 E HA -0.154 4.196 4.350 0.001 0.000 0.193 80 E C 2.237 178.810 176.600 -0.045 0.000 0.994 80 E CA 0.510 56.879 56.400 -0.052 0.000 0.800 80 E CB -0.397 29.274 29.700 -0.049 0.000 0.752 80 E HN 0.290 nan 8.360 nan 0.000 0.447 81 L N 0.979 122.168 121.223 -0.056 0.000 1.989 81 L HA -0.175 4.165 4.340 0.001 0.000 0.211 81 L C 2.431 179.277 176.870 -0.039 0.000 1.071 81 L CA 1.998 56.812 54.840 -0.043 0.000 0.749 81 L CB -1.439 40.593 42.059 -0.044 0.000 0.890 81 L HN 0.061 nan 8.230 nan 0.000 0.431 82 A N -1.053 121.746 122.820 -0.035 0.000 1.902 82 A HA -0.224 4.096 4.320 0.001 0.000 0.217 82 A C 2.209 179.779 177.584 -0.023 0.000 1.181 82 A CA 1.753 53.779 52.037 -0.018 0.000 0.623 82 A CB -0.523 18.488 19.000 0.017 0.000 0.818 82 A HN 0.537 nan 8.150 nan 0.000 0.443 83 E N -1.193 118.994 120.200 -0.023 0.000 2.150 83 E HA -0.180 4.170 4.350 0.001 0.000 0.193 83 E C 2.262 178.849 176.600 -0.022 0.000 0.985 83 E CA 0.975 57.364 56.400 -0.020 0.000 0.814 83 E CB -0.081 29.608 29.700 -0.018 0.000 0.752 83 E HN 0.413 nan 8.360 nan 0.000 0.466 84 R N 0.888 121.373 120.500 -0.025 0.000 2.090 84 R HA -0.076 4.264 4.340 0.001 0.000 0.228 84 R C 2.046 178.326 176.300 -0.034 0.000 1.110 84 R CA 0.832 56.917 56.100 -0.025 0.000 0.973 84 R CB -0.655 29.631 30.300 -0.023 0.000 0.869 84 R HN 0.003 nan 8.270 nan 0.000 0.440 85 V N 0.873 120.760 119.914 -0.044 0.000 2.295 85 V HA -0.245 3.875 4.120 0.001 0.000 0.246 85 V C 2.469 178.534 176.094 -0.048 0.000 1.049 85 V CA 2.061 64.327 62.300 -0.058 0.000 1.024 85 V CB -0.559 31.216 31.823 -0.080 0.000 0.648 85 V HN 0.418 nan 8.190 nan 0.000 0.447 86 Q N -0.137 119.640 119.800 -0.039 0.000 2.124 86 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 86 Q C 2.297 178.282 176.000 -0.025 0.000 0.977 86 Q CA 2.039 57.824 55.803 -0.030 0.000 0.850 86 Q CB -0.354 28.371 28.738 -0.022 0.000 0.901 86 Q HN 0.628 nan 8.270 nan 0.000 0.429 87 A N 0.460 123.266 122.820 -0.022 0.000 1.972 87 A HA -0.098 4.222 4.320 0.001 0.000 0.219 87 A C 1.940 179.512 177.584 -0.020 0.000 1.169 87 A CA 0.894 52.920 52.037 -0.018 0.000 0.635 87 A CB -0.485 18.506 19.000 -0.015 0.000 0.810 87 A HN 0.395 nan 8.150 nan 0.000 0.446 88 L N -0.829 120.378 121.223 -0.027 0.000 2.627 88 L HA 0.218 4.558 4.340 0.001 0.000 0.232 88 L C 1.497 178.350 176.870 -0.029 0.000 1.150 88 L CA 0.421 55.244 54.840 -0.029 0.000 0.917 88 L CB -0.383 41.654 42.059 -0.036 0.000 1.104 88 L HN 0.571 nan 8.230 nan 0.000 0.445 89 G N -0.186 108.598 108.800 -0.027 0.000 2.136 89 G HA2 -0.215 3.745 3.960 0.001 0.000 0.242 89 G HA3 -0.215 3.745 3.960 0.001 0.000 0.242 89 G C 0.432 175.314 174.900 -0.030 0.000 0.989 89 G CA -0.070 45.015 45.100 -0.025 0.000 0.682 89 G HN 0.538 nan 8.290 nan 0.000 0.522 90 G N -1.663 107.113 108.800 -0.040 0.000 2.613 90 G HA2 0.696 4.657 3.960 0.001 0.000 0.303 90 G HA3 0.696 4.657 3.960 0.001 0.000 0.303 90 G C -0.569 174.298 174.900 -0.055 0.000 1.312 90 G CA -0.168 44.901 45.100 -0.051 0.000 1.036 90 G HN 0.921 nan 8.290 nan 0.000 0.513 91 V N 2.591 122.462 119.914 -0.072 0.000 2.326 91 V HA 0.340 4.460 4.120 0.001 0.000 0.281 91 V C -1.945 174.073 176.094 -0.127 0.000 1.015 91 V CA -1.287 60.972 62.300 -0.069 0.000 0.823 91 V CB 1.555 33.353 31.823 -0.042 0.000 1.009 91 V HN 0.628 nan 8.190 nan 0.000 0.436 92 P HA 0.153 nan 4.420 nan 0.000 0.271 92 P C -0.408 176.842 177.300 -0.084 0.000 1.216 92 P CA -0.248 62.772 63.100 -0.134 0.000 0.776 92 P CB 0.493 32.166 31.700 -0.046 0.000 0.881 93 H N 1.626 120.716 119.070 0.033 0.000 3.034 93 H HA 0.114 4.670 4.556 0.000 0.000 0.324 93 H C 1.129 176.476 175.328 0.032 0.000 1.015 93 H CA 0.490 56.556 56.048 0.030 0.000 1.429 93 H CB 0.527 30.313 29.762 0.041 0.000 1.429 93 H HN 0.548 nan 8.280 nan 0.000 0.585 94 A N 3.291 126.187 122.820 0.127 0.000 2.016 94 A HA 0.064 4.384 4.320 0.001 0.000 0.202 94 A C 1.042 178.620 177.584 -0.009 0.000 1.632 94 A CA 0.429 52.494 52.037 0.047 0.000 0.891 94 A CB -0.436 18.582 19.000 0.030 0.000 1.103 94 A HN 0.645 nan 8.150 nan 0.000 0.547 95 S N 0.717 116.415 115.700 -0.003 0.000 2.573 95 S HA 0.229 4.700 4.470 0.001 0.000 0.277 95 S C -1.725 172.839 174.600 -0.060 0.000 1.346 95 S CA -0.274 57.907 58.200 -0.033 0.000 1.034 95 S CB 0.676 63.864 63.200 -0.020 0.000 0.879 95 S HN 0.103 nan 8.310 nan 0.000 0.528 96 P HA -0.145 nan 4.420 nan 0.000 0.215 96 P C 1.509 178.756 177.300 -0.088 0.000 1.153 96 P CA 1.450 64.479 63.100 -0.119 0.000 0.853 96 P CB 0.036 31.654 31.700 -0.136 0.000 0.788 97 E N -0.968 119.192 120.200 -0.067 0.000 2.077 97 E HA -0.161 4.190 4.350 0.001 0.000 0.193 97 E C 1.522 178.088 176.600 -0.057 0.000 0.989 97 E CA 1.714 58.082 56.400 -0.054 0.000 0.800 97 E CB -0.426 29.250 29.700 -0.041 0.000 0.746 97 E HN 0.127 nan 8.360 nan 0.000 0.452 98 T N 1.428 115.950 114.554 -0.054 0.000 2.777 98 T HA -0.097 4.253 4.350 0.001 0.000 0.266 98 T C 1.928 176.551 174.700 -0.127 0.000 1.040 98 T CA 1.070 63.122 62.100 -0.080 0.000 1.141 98 T CB -0.180 68.670 68.868 -0.030 0.000 0.868 98 T HN 0.134 nan 8.240 nan 0.000 0.444 99 L N 0.730 121.916 121.223 -0.062 0.000 1.989 99 L HA -0.185 4.155 4.340 0.001 0.000 0.211 99 L C 2.920 179.771 176.870 -0.032 0.000 1.071 99 L CA 1.612 56.440 54.840 -0.020 0.000 0.749 99 L CB -0.528 41.551 42.059 0.033 0.000 0.890 99 L HN 0.291 nan 8.230 nan 0.000 0.431 100 Q N -0.337 119.442 119.800 -0.036 0.000 2.079 100 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 100 Q C 2.281 178.256 176.000 -0.043 0.000 0.974 100 Q CA 1.605 57.392 55.803 -0.027 0.000 0.840 100 Q CB -0.080 28.638 28.738 -0.033 0.000 0.898 100 Q HN 0.510 nan 8.270 nan 0.000 0.430 101 A N 0.787 123.568 122.820 -0.065 0.000 1.933 101 A HA -0.182 4.139 4.320 0.001 0.000 0.218 101 A C 1.790 179.320 177.584 -0.089 0.000 1.175 101 A CA 1.561 53.558 52.037 -0.068 0.000 0.628 101 A CB -0.397 18.560 19.000 -0.072 0.000 0.814 101 A HN 0.381 nan 8.150 nan 0.000 0.444 102 E N -0.022 120.086 120.200 -0.155 0.000 2.435 102 E HA 0.176 4.526 4.350 0.001 0.000 0.195 102 E C 0.870 177.424 176.600 -0.076 0.000 1.029 102 E CA 0.594 56.880 56.400 -0.191 0.000 0.865 102 E CB -0.353 29.028 29.700 -0.532 0.000 0.833 102 E HN 0.555 nan 8.360 nan 0.000 0.510 103 A N 1.390 124.187 122.820 -0.039 0.000 2.388 103 A HA 0.196 4.516 4.320 0.001 0.000 0.257 103 A C 1.263 178.850 177.584 0.006 0.000 1.095 103 A CA 0.199 52.239 52.037 0.006 0.000 0.791 103 A CB 0.449 19.461 19.000 0.020 0.000 1.029 103 A HN 0.134 nan 8.150 nan 0.000 0.489 104 S N 1.004 116.714 115.700 0.018 0.000 2.511 104 S HA 0.173 4.643 4.470 0.001 0.000 0.214 104 S C 0.671 175.279 174.600 0.014 0.000 0.997 104 S CA 0.472 58.681 58.200 0.016 0.000 0.908 104 S CB -1.126 62.088 63.200 0.023 0.000 0.803 104 S HN 1.396 nan 8.310 nan 0.000 0.504 105 V N 0.549 120.471 119.914 0.014 0.000 3.003 105 V HA 0.431 4.551 4.120 0.001 0.000 0.305 105 V C -0.381 175.720 176.094 0.012 0.000 1.078 105 V CA -1.011 61.296 62.300 0.011 0.000 1.083 105 V CB 0.325 32.150 31.823 0.003 0.000 1.039 105 V HN 0.157 nan 8.190 nan 0.000 0.481 106 D N 1.823 122.232 120.400 0.014 0.000 2.304 106 D HA 0.458 5.098 4.640 0.001 0.000 0.250 106 D C -0.063 176.250 176.300 0.021 0.000 1.107 106 D CA 0.059 54.068 54.000 0.016 0.000 0.885 106 D CB 1.968 42.776 40.800 0.014 0.000 1.192 106 D HN 0.844 nan 8.370 nan 0.000 0.436 107 V N -0.757 119.173 119.914 0.026 0.000 2.555 107 V HA 0.420 4.541 4.120 0.001 0.000 0.302 107 V C 0.098 176.227 176.094 0.059 0.000 1.038 107 V CA -0.893 61.428 62.300 0.035 0.000 0.887 107 V CB 1.855 33.693 31.823 0.025 0.000 0.991 107 V HN 0.371 nan 8.190 nan 0.000 0.434 108 E N 2.687 122.944 120.200 0.094 0.000 2.422 108 E HA 0.144 4.495 4.350 0.001 0.000 0.260 108 E C -0.389 176.307 176.600 0.160 0.000 1.108 108 E CA 0.184 56.681 56.400 0.163 0.000 0.943 108 E CB 0.559 30.432 29.700 0.288 0.000 0.961 108 E HN 1.011 nan 8.360 nan 0.000 0.443 109 D N 1.037 121.563 120.400 0.210 0.000 2.414 109 D HA -0.036 4.605 4.640 0.001 0.000 0.251 109 D C 0.552 176.936 176.300 0.139 0.000 1.252 109 D CA -0.314 53.776 54.000 0.151 0.000 0.999 109 D CB 0.452 41.342 40.800 0.151 0.000 1.093 109 D HN 0.204 nan 8.370 nan 0.000 0.515 110 E N -0.670 119.577 120.200 0.077 0.000 2.515 110 E HA -0.025 4.325 4.350 0.001 0.000 0.201 110 E C -0.318 176.277 176.600 -0.008 0.000 1.071 110 E CA 0.426 56.853 56.400 0.045 0.000 0.880 110 E CB -0.295 29.423 29.700 0.030 0.000 0.828 110 E HN 0.412 nan 8.360 nan 0.000 0.540 111 D N -0.053 120.306 120.400 -0.068 0.000 2.358 111 D HA 0.113 4.753 4.640 0.001 0.000 0.244 111 D C -0.012 176.025 176.300 -0.438 0.000 1.163 111 D CA -0.288 53.559 54.000 -0.256 0.000 0.945 111 D CB 1.541 42.130 40.800 -0.351 0.000 1.152 111 D HN -0.270 nan 8.370 nan 0.000 0.451 112 V N 1.999 121.660 119.914 -0.423 0.000 2.394 112 V HA 0.239 4.359 4.120 0.001 0.000 0.282 112 V C -0.465 175.333 176.094 -0.493 0.000 1.031 112 V CA -0.518 61.596 62.300 -0.309 0.000 0.881 112 V CB 0.178 31.941 31.823 -0.099 0.000 0.982 112 V HN 0.362 nan 8.190 nan 0.000 0.451 113 Y N 1.719 122.042 120.300 0.038 0.000 2.519 113 Y HA 0.461 5.011 4.550 0.001 0.000 0.324 113 Y C 0.676 176.561 175.900 -0.024 0.000 1.214 113 Y CA -1.237 56.867 58.100 0.005 0.000 1.260 113 Y CB 0.754 39.216 38.460 0.002 0.000 1.311 113 Y HN 0.807 nan 8.280 nan 0.000 0.505 114 D N -0.122 120.364 120.400 0.143 0.000 2.378 114 D HA -0.070 4.570 4.640 0.001 0.000 0.238 114 D C 0.851 177.161 176.300 0.017 0.000 1.180 114 D CA -0.225 53.809 54.000 0.057 0.000 0.895 114 D CB 0.692 41.521 40.800 0.049 0.000 1.192 114 D HN 0.481 nan 8.370 nan 0.000 0.438 115 I N 0.390 120.954 120.570 -0.010 0.000 2.264 115 I HA -0.221 3.949 4.170 0.001 0.000 0.248 115 I C 2.194 178.277 176.117 -0.057 0.000 1.111 115 I CA 1.438 62.707 61.300 -0.051 0.000 1.382 115 I CB -0.231 37.751 38.000 -0.031 0.000 1.060 115 I HN 0.392 nan 8.210 nan 0.000 0.418 116 R N -0.771 119.716 120.500 -0.022 0.000 2.081 116 R HA -0.123 4.217 4.340 0.001 0.000 0.235 116 R C 2.171 178.461 176.300 -0.016 0.000 1.131 116 R CA 1.953 58.046 56.100 -0.011 0.000 0.960 116 R CB -0.810 29.492 30.300 0.003 0.000 0.856 116 R HN 0.368 nan 8.270 nan 0.000 0.436 117 T N 0.587 115.132 114.554 -0.016 0.000 2.737 117 T HA -0.095 4.255 4.350 0.001 0.000 0.265 117 T C 2.025 176.695 174.700 -0.050 0.000 1.038 117 T CA 1.604 63.686 62.100 -0.029 0.000 1.144 117 T CB -0.125 68.731 68.868 -0.020 0.000 0.866 117 T HN 0.215 nan 8.240 nan 0.000 0.434 118 S N 1.506 117.141 115.700 -0.108 0.000 2.353 118 S HA -0.072 4.398 4.470 0.001 0.000 0.222 118 S C 1.965 176.443 174.600 -0.203 0.000 1.035 118 S CA 0.884 58.868 58.200 -0.360 0.000 1.025 118 S CB -0.550 62.146 63.200 -0.839 0.000 0.902 118 S HN 0.147 nan 8.310 nan 0.000 0.440 119 L N 1.585 122.742 121.223 -0.110 0.000 2.042 119 L HA -0.042 4.298 4.340 0.001 0.000 0.210 119 L C 2.593 179.523 176.870 0.100 0.000 1.076 119 L CA 1.690 56.559 54.840 0.048 0.000 0.749 119 L CB -1.337 40.741 42.059 0.032 0.000 0.893 119 L HN 0.322 nan 8.230 nan 0.000 0.432 120 A N -0.707 122.146 122.820 0.054 0.000 1.902 120 A HA -0.209 4.112 4.320 0.001 0.000 0.217 120 A C 2.129 179.761 177.584 0.080 0.000 1.181 120 A CA 1.759 53.833 52.037 0.061 0.000 0.623 120 A CB -0.578 18.437 19.000 0.025 0.000 0.818 120 A HN 0.499 nan 8.150 nan 0.000 0.443 121 N N 0.717 119.464 118.700 0.079 0.000 2.120 121 N HA -0.132 4.608 4.740 0.001 0.000 0.188 121 N C 1.117 176.714 175.510 0.144 0.000 1.024 121 N CA 1.608 54.716 53.050 0.097 0.000 0.852 121 N CB -0.483 38.072 38.487 0.114 0.000 1.003 121 N HN 0.457 nan 8.380 nan 0.000 0.424 122 D N 0.725 121.254 120.400 0.216 0.000 2.144 122 D HA -0.125 4.515 4.640 0.001 0.000 0.199 122 D C 1.915 178.407 176.300 0.319 0.000 0.984 122 D CA 0.514 54.659 54.000 0.242 0.000 0.834 122 D CB -0.238 40.772 40.800 0.349 0.000 0.955 122 D HN 0.264 nan 8.370 nan 0.000 0.465 123 M N 0.520 120.297 119.600 0.295 0.000 2.159 123 M HA -0.149 4.332 4.480 0.001 0.000 0.263 123 M C 1.971 178.404 176.300 0.221 0.000 1.063 123 M CA 1.389 56.859 55.300 0.284 0.000 1.110 123 M CB 0.122 32.821 32.600 0.165 0.000 1.374 123 M HN 0.001 nan 8.290 nan 0.000 0.411 124 A N 0.404 123.313 122.820 0.148 0.000 1.930 124 A HA -0.117 4.203 4.320 0.001 0.000 0.217 124 A C 1.927 179.565 177.584 0.089 0.000 1.175 124 A CA 1.366 53.462 52.037 0.098 0.000 0.627 124 A CB -0.838 18.201 19.000 0.065 0.000 0.815 124 A HN 0.588 nan 8.150 nan 0.000 0.443 125 I N -2.084 118.532 120.570 0.076 0.000 2.252 125 I HA -0.265 3.905 4.170 0.001 0.000 0.245 125 I C 2.384 178.501 176.117 -0.000 0.000 1.102 125 I CA 1.399 62.699 61.300 0.000 0.000 1.385 125 I CB -0.476 37.476 38.000 -0.080 0.000 1.064 125 I HN 0.397 nan 8.210 nan 0.000 0.414 126 Y N 1.067 121.396 120.300 0.049 0.000 2.097 126 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 126 Y C 2.713 178.632 175.900 0.032 0.000 1.152 126 Y CA 1.684 59.811 58.100 0.045 0.000 1.136 126 Y CB -1.016 37.484 38.460 0.066 0.000 0.975 126 Y HN 0.151 nan 8.280 nan 0.000 0.498 127 G N -0.219 108.704 108.800 0.205 0.000 2.476 127 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 127 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 127 G C 1.154 176.095 174.900 0.067 0.000 1.164 127 G CA 1.601 46.769 45.100 0.113 0.000 0.768 127 G HN 0.309 nan 8.290 nan 0.000 0.560 128 D N 0.501 120.933 120.400 0.053 0.000 2.104 128 D HA -0.085 4.556 4.640 0.001 0.000 0.194 128 D C 2.535 178.839 176.300 0.006 0.000 0.994 128 D CA 0.633 54.645 54.000 0.021 0.000 0.830 128 D CB -0.262 40.548 40.800 0.017 0.000 0.959 128 D HN 0.396 nan 8.370 nan 0.000 0.452 129 I N 0.366 120.945 120.570 0.016 0.000 2.252 129 I HA -0.201 3.969 4.170 0.001 0.000 0.245 129 I C 2.300 178.423 176.117 0.009 0.000 1.102 129 I CA 0.628 61.932 61.300 0.006 0.000 1.385 129 I CB -0.142 37.858 38.000 -0.001 0.000 1.064 129 I HN -0.005 nan 8.210 nan 0.000 0.414 130 I N 0.694 121.292 120.570 0.047 0.000 2.163 130 I HA -0.296 3.874 4.170 0.001 0.000 0.243 130 I C 2.504 178.615 176.117 -0.009 0.000 1.085 130 I CA 1.627 62.949 61.300 0.038 0.000 1.347 130 I CB -0.388 37.653 38.000 0.067 0.000 1.044 130 I HN 0.253 nan 8.210 nan 0.000 0.408 131 E N 0.790 120.980 120.200 -0.017 0.000 2.077 131 E HA -0.219 4.131 4.350 0.001 0.000 0.193 131 E C 2.328 178.864 176.600 -0.108 0.000 0.989 131 E CA 1.301 57.675 56.400 -0.043 0.000 0.800 131 E CB -0.187 29.496 29.700 -0.028 0.000 0.746 131 E HN 0.524 nan 8.360 nan 0.000 0.452 132 A N 0.935 123.664 122.820 -0.152 0.000 1.877 132 A HA -0.169 4.152 4.320 0.001 0.000 0.216 132 A C 2.391 179.670 177.584 -0.507 0.000 1.186 132 A CA 1.867 53.688 52.037 -0.358 0.000 0.620 132 A CB -0.881 17.950 19.000 -0.283 0.000 0.822 132 A HN 0.174 nan 8.150 nan 0.000 0.443 133 T N -0.315 114.110 114.554 -0.215 0.000 2.788 133 T HA -0.141 4.209 4.350 0.001 0.000 0.268 133 T C 2.025 176.693 174.700 -0.053 0.000 1.044 133 T CA 1.587 63.638 62.100 -0.081 0.000 1.139 133 T CB -0.232 68.633 68.868 -0.005 0.000 0.867 133 T HN 0.510 nan 8.240 nan 0.000 0.454 134 R N 0.873 121.332 120.500 -0.067 0.000 2.081 134 R HA -0.052 4.289 4.340 0.001 0.000 0.235 134 R C 2.577 178.860 176.300 -0.028 0.000 1.131 134 R CA 1.397 57.478 56.100 -0.033 0.000 0.960 134 R CB -0.162 30.120 30.300 -0.030 0.000 0.856 134 R HN 0.533 nan 8.270 nan 0.000 0.436 135 E N -0.572 119.580 120.200 -0.080 0.000 2.106 135 E HA -0.181 4.169 4.350 0.001 0.000 0.192 135 E C 1.809 178.452 176.600 0.073 0.000 0.984 135 E CA 1.150 57.529 56.400 -0.035 0.000 0.806 135 E CB -0.093 29.556 29.700 -0.085 0.000 0.750 135 E HN 0.606 nan 8.360 nan 0.000 0.458 136 H N -0.315 118.758 119.070 0.005 0.000 2.423 136 H HA -0.070 4.486 4.556 0.000 0.000 0.297 136 H C 2.566 177.893 175.328 -0.002 0.000 1.075 136 H CA 1.314 57.362 56.048 0.001 0.000 1.342 136 H CB 0.087 29.849 29.762 0.001 0.000 1.395 136 H HN 0.239 nan 8.280 nan 0.000 0.530 137 T N -0.921 113.705 114.554 0.120 0.000 2.821 137 T HA -0.114 4.236 4.350 0.001 0.000 0.267 137 T C 1.729 176.462 174.700 0.054 0.000 1.046 137 T CA 1.147 63.289 62.100 0.070 0.000 1.139 137 T CB -0.043 68.853 68.868 0.047 0.000 0.871 137 T HN 0.409 nan 8.240 nan 0.000 0.454 138 E N 0.753 120.984 120.200 0.052 0.000 2.072 138 E HA -0.008 4.342 4.350 0.001 0.000 0.191 138 E C 2.118 178.737 176.600 0.033 0.000 0.985 138 E CA 0.999 57.423 56.400 0.040 0.000 0.801 138 E CB -0.292 29.428 29.700 0.034 0.000 0.750 138 E HN 0.340 nan 8.360 nan 0.000 0.452 139 L N 1.197 122.449 121.223 0.048 0.000 2.042 139 L HA -0.174 4.166 4.340 0.001 0.000 0.210 139 L C 2.189 179.056 176.870 -0.005 0.000 1.076 139 L CA 2.163 57.022 54.840 0.030 0.000 0.749 139 L CB -0.646 41.445 42.059 0.054 0.000 0.893 139 L HN 0.036 nan 8.230 nan 0.000 0.432 140 A N -0.991 121.825 122.820 -0.006 0.000 1.873 140 A HA -0.170 4.150 4.320 0.001 0.000 0.215 140 A C 2.190 179.712 177.584 -0.102 0.000 1.186 140 A CA 1.588 53.596 52.037 -0.048 0.000 0.616 140 A CB -0.620 18.364 19.000 -0.026 0.000 0.823 140 A HN 0.571 nan 8.150 nan 0.000 0.442 141 E N 0.160 120.323 120.200 -0.063 0.000 2.077 141 E HA -0.196 4.155 4.350 0.001 0.000 0.193 141 E C 1.808 178.353 176.600 -0.091 0.000 0.989 141 E CA 1.405 57.752 56.400 -0.089 0.000 0.800 141 E CB -0.430 29.301 29.700 0.052 0.000 0.746 141 E HN 0.755 nan 8.360 nan 0.000 0.452 142 N N 0.498 119.176 118.700 -0.037 0.000 2.166 142 N HA -0.115 4.626 4.740 0.001 0.000 0.186 142 N C 1.834 177.316 175.510 -0.046 0.000 1.019 142 N CA 0.515 53.553 53.050 -0.021 0.000 0.856 142 N CB -0.047 38.438 38.487 -0.004 0.000 0.993 142 N HN 0.075 nan 8.380 nan 0.000 0.426 143 L N -0.083 121.097 121.223 -0.072 0.000 2.552 143 L HA 0.082 4.422 4.340 0.001 0.000 0.227 143 L C 1.238 178.037 176.870 -0.118 0.000 1.146 143 L CA 0.130 54.925 54.840 -0.076 0.000 0.858 143 L CB -0.202 41.816 42.059 -0.068 0.000 0.969 143 L HN 0.296 nan 8.230 nan 0.000 0.451 144 G N 0.129 108.799 108.800 -0.216 0.000 2.143 144 G HA2 -0.299 3.662 3.960 0.001 0.000 0.248 144 G HA3 -0.299 3.662 3.960 0.001 0.000 0.248 144 G C 0.139 174.774 174.900 -0.441 0.000 0.991 144 G CA 0.353 45.244 45.100 -0.347 0.000 0.689 144 G HN 0.381 nan 8.290 nan 0.000 0.522 145 D N 0.185 120.374 120.400 -0.351 0.000 2.564 145 D HA 0.301 4.941 4.640 0.001 0.000 0.226 145 D C 1.576 177.748 176.300 -0.212 0.000 1.149 145 D CA -0.647 53.231 54.000 -0.203 0.000 0.994 145 D CB -0.242 40.493 40.800 -0.108 0.000 1.029 145 D HN 0.431 nan 8.370 nan 0.000 0.517 146 H N 1.296 120.375 119.070 0.016 0.000 2.457 146 H HA -0.056 4.501 4.556 0.000 0.000 0.294 146 H C 1.686 177.043 175.328 0.048 0.000 1.064 146 H CA 1.211 57.275 56.048 0.028 0.000 1.330 146 H CB 0.179 29.946 29.762 0.008 0.000 1.395 146 H HN 0.472 nan 8.280 nan 0.000 0.541 147 A N 0.486 123.374 122.820 0.114 0.000 1.897 147 A HA -0.109 4.212 4.320 0.001 0.000 0.215 147 A C 2.589 180.231 177.584 0.096 0.000 1.181 147 A CA 1.698 53.793 52.037 0.097 0.000 0.620 147 A CB -0.659 18.373 19.000 0.053 0.000 0.821 147 A HN 0.323 nan 8.150 nan 0.000 0.443 148 T N 0.312 114.894 114.554 0.047 0.000 2.737 148 T HA 0.013 4.364 4.350 0.001 0.000 0.265 148 T C 2.263 176.992 174.700 0.048 0.000 1.038 148 T CA 1.484 63.602 62.100 0.029 0.000 1.144 148 T CB -0.448 68.416 68.868 -0.008 0.000 0.866 148 T HN 0.570 nan 8.240 nan 0.000 0.434 149 A N 1.116 123.970 122.820 0.057 0.000 1.883 149 A HA -0.220 4.100 4.320 0.001 0.000 0.217 149 A C 2.031 179.676 177.584 0.102 0.000 1.186 149 A CA 2.386 54.468 52.037 0.074 0.000 0.624 149 A CB -1.027 18.024 19.000 0.086 0.000 0.822 149 A HN 0.652 nan 8.150 nan 0.000 0.444 150 H N -0.918 118.180 119.070 0.047 0.000 2.321 150 H HA -0.089 4.467 4.556 0.000 0.000 0.300 150 H C 2.004 177.346 175.328 0.024 0.000 1.087 150 H CA 2.105 58.176 56.048 0.038 0.000 1.319 150 H CB -0.228 29.558 29.762 0.041 0.000 1.379 150 H HN 0.419 nan 8.280 nan 0.000 0.501 151 M N -0.229 119.403 119.600 0.055 0.000 2.159 151 M HA -0.155 4.325 4.480 0.001 0.000 0.263 151 M C 1.718 177.992 176.300 -0.044 0.000 1.063 151 M CA 1.582 56.876 55.300 -0.010 0.000 1.110 151 M CB -0.139 32.479 32.600 0.030 0.000 1.374 151 M HN 0.411 nan 8.290 nan 0.000 0.411 152 L N -0.219 120.995 121.223 -0.014 0.000 2.046 152 L HA -0.211 4.129 4.340 0.001 0.000 0.208 152 L C 2.642 179.493 176.870 -0.031 0.000 1.077 152 L CA 1.309 56.146 54.840 -0.005 0.000 0.747 152 L CB -0.598 41.480 42.059 0.032 0.000 0.896 152 L HN 0.325 nan 8.230 nan 0.000 0.432 153 R N -0.395 120.067 120.500 -0.063 0.000 2.092 153 R HA -0.119 4.221 4.340 0.001 0.000 0.231 153 R C 2.161 178.391 176.300 -0.116 0.000 1.119 153 R CA 0.878 56.929 56.100 -0.082 0.000 0.970 153 R CB -0.236 30.006 30.300 -0.097 0.000 0.864 153 R HN 0.368 nan 8.270 nan 0.000 0.440 154 E N 0.032 120.122 120.200 -0.183 0.000 2.110 154 E HA -0.131 4.219 4.350 0.001 0.000 0.193 154 E C 2.060 178.613 176.600 -0.078 0.000 0.988 154 E CA 1.522 57.827 56.400 -0.158 0.000 0.804 154 E CB -0.177 29.413 29.700 -0.183 0.000 0.745 154 E HN 0.498 nan 8.360 nan 0.000 0.458 155 G N 1.153 109.918 108.800 -0.059 0.000 2.408 155 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 155 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 155 G C 1.622 176.517 174.900 -0.007 0.000 1.156 155 G CA 0.331 45.413 45.100 -0.029 0.000 0.793 155 G HN 0.187 nan 8.290 nan 0.000 0.535 156 L N 0.891 122.107 121.223 -0.012 0.000 2.042 156 L HA 0.003 4.343 4.340 0.001 0.000 0.210 156 L C 2.351 179.223 176.870 0.003 0.000 1.076 156 L CA 1.313 56.155 54.840 0.004 0.000 0.749 156 L CB -0.328 41.727 42.059 -0.007 0.000 0.893 156 L HN 0.163 nan 8.230 nan 0.000 0.432 157 I N -0.495 120.064 120.570 -0.017 0.000 2.286 157 I HA -0.202 3.968 4.170 0.001 0.000 0.248 157 I C 2.181 178.297 176.117 -0.002 0.000 1.115 157 I CA 1.423 62.711 61.300 -0.020 0.000 1.392 157 I CB -0.613 37.365 38.000 -0.036 0.000 1.065 157 I HN 0.394 nan 8.210 nan 0.000 0.418 158 E N 0.289 120.494 120.200 0.009 0.000 2.107 158 E HA -0.137 4.214 4.350 0.001 0.000 0.191 158 E C 2.155 178.794 176.600 0.065 0.000 0.982 158 E CA 0.705 57.124 56.400 0.031 0.000 0.809 158 E CB -0.301 29.410 29.700 0.018 0.000 0.756 158 E HN 0.306 nan 8.360 nan 0.000 0.459 159 L N 1.479 122.754 121.223 0.087 0.000 2.056 159 L HA -0.113 4.228 4.340 0.001 0.000 0.207 159 L C 2.084 179.003 176.870 0.081 0.000 1.078 159 L CA 1.546 56.496 54.840 0.182 0.000 0.749 159 L CB -0.788 41.399 42.059 0.213 0.000 0.901 159 L HN 0.129 nan 8.230 nan 0.000 0.433 160 E N -0.872 119.353 120.200 0.041 0.000 2.150 160 E HA -0.246 4.104 4.350 0.001 0.000 0.193 160 E C 1.648 178.233 176.600 -0.026 0.000 0.985 160 E CA 1.082 57.478 56.400 -0.006 0.000 0.814 160 E CB 0.010 29.701 29.700 -0.016 0.000 0.752 160 E HN 0.440 nan 8.360 nan 0.000 0.466 161 D N 1.041 121.445 120.400 0.006 0.000 2.097 161 D HA -0.157 4.483 4.640 0.001 0.000 0.195 161 D C 1.498 177.910 176.300 0.187 0.000 0.989 161 D CA 1.095 55.128 54.000 0.054 0.000 0.827 161 D CB -0.012 40.850 40.800 0.103 0.000 0.966 161 D HN 0.010 nan 8.370 nan 0.000 0.456 162 D N -0.289 120.193 120.400 0.137 0.000 2.144 162 D HA -0.054 4.586 4.640 0.001 0.000 0.200 162 D C 1.937 178.131 176.300 -0.176 0.000 0.978 162 D CA 1.152 55.249 54.000 0.162 0.000 0.833 162 D CB -0.349 40.451 40.800 0.000 0.000 0.961 162 D HN 0.274 nan 8.370 nan 0.000 0.470 163 A N 0.708 123.202 122.820 -0.544 0.000 1.902 163 A HA -0.229 4.092 4.320 0.001 0.000 0.217 163 A C 2.088 179.573 177.584 -0.164 0.000 1.181 163 A CA 1.618 53.345 52.037 -0.517 0.000 0.623 163 A CB -0.922 17.901 19.000 -0.294 0.000 0.818 163 A HN 0.387 nan 8.150 nan 0.000 0.443 164 H N -1.389 117.554 119.070 -0.211 0.000 2.387 164 H HA -0.165 4.391 4.556 0.000 0.000 0.299 164 H C 1.970 177.089 175.328 -0.349 0.000 1.090 164 H CA 1.784 57.662 56.048 -0.284 0.000 1.332 164 H CB -0.284 29.261 29.762 -0.362 0.000 1.386 164 H HN 0.618 nan 8.280 nan 0.000 0.516 165 H N 0.609 119.472 119.070 -0.345 0.000 2.319 165 H HA -0.111 4.445 4.556 0.001 0.000 0.299 165 H C 2.718 177.799 175.328 -0.413 0.000 1.092 165 H CA 1.597 57.346 56.048 -0.499 0.000 1.302 165 H CB -0.015 29.500 29.762 -0.411 0.000 1.373 165 H HN 0.403 nan 8.280 nan 0.000 0.497 166 I N 0.686 121.255 120.570 -0.001 0.000 2.226 166 I HA -0.245 3.925 4.170 0.001 0.000 0.245 166 I C 2.663 178.814 176.117 0.057 0.000 1.100 166 I CA 1.222 62.605 61.300 0.139 0.000 1.374 166 I CB -0.276 37.833 38.000 0.182 0.000 1.057 166 I HN 0.293 nan 8.210 nan 0.000 0.413 167 E N 0.609 120.779 120.200 -0.051 0.000 2.085 167 E HA -0.274 4.076 4.350 0.001 0.000 0.194 167 E C 2.119 178.722 176.600 0.005 0.000 0.994 167 E CA 1.497 57.879 56.400 -0.031 0.000 0.801 167 E CB -0.096 29.565 29.700 -0.066 0.000 0.743 167 E HN 0.608 nan 8.360 nan 0.000 0.453 168 H N -1.839 117.038 119.070 -0.323 0.000 2.428 168 H HA -0.102 4.454 4.556 0.000 0.000 0.296 168 H C 1.653 176.853 175.328 -0.214 0.000 1.062 168 H CA 0.885 56.735 56.048 -0.329 0.000 1.350 168 H CB 0.187 29.640 29.762 -0.515 0.000 1.403 168 H HN 0.268 nan 8.280 nan 0.000 0.533 169 Y N 0.642 120.902 120.300 -0.067 0.000 2.293 169 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 169 Y C 2.167 178.036 175.900 -0.052 0.000 1.137 169 Y CA 0.863 58.914 58.100 -0.082 0.000 1.202 169 Y CB -0.069 38.321 38.460 -0.116 0.000 0.990 169 Y HN 0.137 nan 8.280 nan 0.000 0.537 170 L N -0.602 120.694 121.223 0.121 0.000 2.591 170 L HA 0.030 4.371 4.340 0.001 0.000 0.228 170 L C 0.744 177.627 176.870 0.022 0.000 1.133 170 L CA -0.022 54.856 54.840 0.063 0.000 0.880 170 L CB -0.194 41.898 42.059 0.055 0.000 1.033 170 L HN -0.017 nan 8.230 nan 0.000 0.450 171 E N 1.555 121.750 120.200 -0.008 0.000 2.418 171 E HA -0.048 4.303 4.350 0.001 0.000 0.261 171 E C -0.112 176.464 176.600 -0.039 0.000 1.070 171 E CA 0.013 56.385 56.400 -0.046 0.000 0.931 171 E CB 0.703 30.326 29.700 -0.128 0.000 0.954 171 E HN 0.159 nan 8.360 nan 0.000 0.439 172 D N 1.306 121.683 120.400 -0.038 0.000 2.885 172 D HA 0.101 4.741 4.640 0.001 0.000 0.234 172 D C -0.451 175.827 176.300 -0.037 0.000 1.129 172 D CA -0.067 53.916 54.000 -0.029 0.000 0.991 172 D CB -0.127 40.660 40.800 -0.022 0.000 1.137 172 D HN 0.043 nan 8.370 nan 0.000 0.459 173 D N -0.762 119.611 120.400 -0.044 0.000 2.596 173 D HA 0.657 5.298 4.640 0.001 0.000 0.234 173 D C -1.386 174.894 176.300 -0.032 0.000 1.181 173 D CA -0.527 53.446 54.000 -0.045 0.000 0.856 173 D CB 2.292 43.049 40.800 -0.072 0.000 1.498 173 D HN 0.042 nan 8.370 nan 0.000 0.446 174 T N 1.069 115.608 114.554 -0.025 0.000 2.831 174 T HA 0.227 4.577 4.350 0.001 0.000 0.333 174 T C 0.230 174.923 174.700 -0.011 0.000 1.684 174 T CA -0.516 61.577 62.100 -0.012 0.000 1.049 174 T CB 0.501 69.368 68.868 -0.001 0.000 1.518 174 T HN 0.275 nan 8.240 nan 0.000 0.491 175 L N 2.113 123.333 121.223 -0.005 0.000 2.418 175 L HA 0.248 4.588 4.340 0.001 0.000 0.218 175 L C 0.957 177.827 176.870 -0.000 0.000 1.125 175 L CA 0.253 55.090 54.840 -0.004 0.000 0.835 175 L CB 0.124 42.183 42.059 -0.001 0.000 0.953 175 L HN 0.447 nan 8.230 nan 0.000 0.454 176 V N 0.660 120.576 119.914 0.003 0.000 2.763 176 V HA 0.033 4.153 4.120 0.001 0.000 0.306 176 V C 0.623 176.718 176.094 0.002 0.000 1.059 176 V CA 0.272 62.575 62.300 0.005 0.000 1.138 176 V CB 0.800 32.628 31.823 0.008 0.000 0.940 176 V HN 0.418 nan 8.190 nan 0.000 0.489 177 T N 1.260 115.815 114.554 0.002 0.000 2.916 177 T HA 0.398 4.748 4.350 0.001 0.000 0.292 177 T C 0.373 175.074 174.700 0.002 0.000 1.064 177 T CA -0.653 61.448 62.100 0.001 0.000 1.011 177 T CB 1.847 70.715 68.868 0.000 0.000 1.152 177 T HN 0.366 nan 8.240 nan 0.000 0.510 178 Q N 1.057 120.858 119.800 0.001 0.000 2.170 178 Q HA 0.091 4.432 4.340 0.001 0.000 0.203 178 Q C 2.161 178.162 176.000 0.002 0.000 0.976 178 Q CA 2.417 58.221 55.803 0.002 0.000 0.858 178 Q CB -1.060 27.679 28.738 0.001 0.000 0.907 178 Q HN 0.973 nan 8.270 nan 0.000 0.433 179 G N -0.232 108.569 108.800 0.002 0.000 2.433 179 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 179 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 179 G C 1.425 176.327 174.900 0.003 0.000 1.186 179 G CA 0.835 45.937 45.100 0.002 0.000 0.779 179 G HN 0.506 nan 8.290 nan 0.000 0.543 180 A N -0.507 122.315 122.820 0.004 0.000 2.067 180 A HA 0.315 4.635 4.320 0.001 0.000 0.219 180 A C 1.384 178.971 177.584 0.006 0.000 1.158 180 A CA 0.470 52.510 52.037 0.005 0.000 0.661 180 A CB -0.225 18.779 19.000 0.006 0.000 0.801 180 A HN 0.337 nan 8.150 nan 0.000 0.452 181 L N 0.000 121.226 121.223 0.006 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.843 54.840 0.006 0.000 0.813 181 L CB 0.000 42.062 42.059 0.005 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502