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 3h1h_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.318 62.300 0.029 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 H N 2.941 122.016 119.070 0.007 0.000 2.496 2 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 2 H C 1.193 176.527 175.328 0.009 0.000 1.107 2 H CA 2.438 58.491 56.048 0.009 0.000 1.263 2 H CB -0.215 29.552 29.762 0.008 0.000 1.369 2 H HN 0.818 nan 8.280 nan 0.000 0.541 3 N N 1.016 119.246 118.700 -0.784 0.000 2.309 3 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 3 N C 0.451 175.829 175.510 -0.220 0.000 1.018 3 N CA 1.072 53.789 53.050 -0.555 0.000 0.876 3 N CB -0.100 38.146 38.487 -0.402 0.000 0.972 3 N HN 0.429 nan 8.380 nan 0.000 0.434 4 D N 0.813 121.125 120.400 -0.146 0.000 2.324 4 D HA 0.072 4.712 4.640 -0.000 0.000 0.235 4 D C -0.141 176.138 176.300 -0.036 0.000 1.095 4 D CA 0.207 54.166 54.000 -0.068 0.000 0.871 4 D CB 0.310 41.084 40.800 -0.044 0.000 0.906 4 D HN -0.048 nan 8.370 nan 0.000 0.522 5 V N 0.790 120.684 119.914 -0.033 0.000 2.459 5 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 5 V C 0.301 176.404 176.094 0.016 0.000 1.029 5 V CA -0.513 61.792 62.300 0.008 0.000 0.874 5 V CB 1.921 33.768 31.823 0.040 0.000 0.985 5 V HN 0.126 nan 8.190 nan 0.000 0.438 6 T N 1.375 115.945 114.554 0.025 0.000 2.909 6 T HA 0.682 5.031 4.350 -0.000 0.000 0.299 6 T C -0.690 174.044 174.700 0.056 0.000 1.073 6 T CA -0.750 61.371 62.100 0.035 0.000 0.999 6 T CB 1.645 70.527 68.868 0.023 0.000 1.098 6 T HN 0.229 nan 8.240 nan 0.000 0.477 7 V N 3.680 123.640 119.914 0.076 0.000 2.572 7 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 7 V C -1.487 174.684 176.094 0.129 0.000 1.039 7 V CA -0.975 61.399 62.300 0.123 0.000 1.055 7 V CB -0.038 31.871 31.823 0.143 0.000 0.969 7 V HN 0.848 nan 8.190 nan 0.000 0.482 8 P HA 0.104 nan 4.420 nan 0.000 0.273 8 P C -0.746 176.574 177.300 0.034 0.000 1.258 8 P CA -0.391 62.720 63.100 0.020 0.000 0.802 8 P CB 0.313 31.958 31.700 -0.092 0.000 1.040 9 D N -0.638 119.718 120.400 -0.074 0.000 2.313 9 D HA 0.174 4.814 4.640 -0.000 0.000 0.239 9 D C -0.581 175.645 176.300 -0.125 0.000 1.142 9 D CA -0.105 53.880 54.000 -0.025 0.000 0.847 9 D CB -0.185 40.593 40.800 -0.036 0.000 1.082 9 D HN 0.124 nan 8.370 nan 0.000 0.480 10 F N 2.065 122.060 119.950 0.075 0.000 2.660 10 F HA 0.139 4.666 4.527 -0.000 0.000 0.297 10 F C 2.127 177.971 175.800 0.074 0.000 1.132 10 F CA -0.192 57.896 58.000 0.147 0.000 1.372 10 F CB 0.143 39.237 39.000 0.158 0.000 1.003 10 F HN 0.323 nan 8.300 nan 0.000 0.524 11 S N 0.515 116.263 115.700 0.080 0.000 2.383 11 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 11 S C 2.504 177.060 174.600 -0.073 0.000 1.030 11 S CA 1.272 59.482 58.200 0.016 0.000 1.002 11 S CB -0.379 62.808 63.200 -0.021 0.000 0.829 11 S HN 0.475 nan 8.310 nan 0.000 0.467 12 A N 0.103 122.781 122.820 -0.237 0.000 2.032 12 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 12 A C 1.625 178.893 177.584 -0.527 0.000 1.165 12 A CA 1.551 53.299 52.037 -0.483 0.000 0.645 12 A CB -0.585 17.929 19.000 -0.810 0.000 0.807 12 A HN 0.660 nan 8.150 nan 0.000 0.453 13 Y N -1.697 118.651 120.300 0.080 0.000 2.483 13 Y HA 0.300 4.850 4.550 -0.000 0.000 0.258 13 Y C 1.139 177.089 175.900 0.085 0.000 1.083 13 Y CA -0.704 57.456 58.100 0.100 0.000 1.283 13 Y CB -0.030 38.536 38.460 0.176 0.000 1.178 13 Y HN 0.051 nan 8.280 nan 0.000 0.515 14 R N 1.725 122.361 120.500 0.228 0.000 2.758 14 R HA 0.064 4.404 4.340 -0.000 0.000 0.263 14 R C 0.320 176.663 176.300 0.071 0.000 1.010 14 R CA 0.071 56.250 56.100 0.131 0.000 1.114 14 R CB 0.377 30.739 30.300 0.103 0.000 0.985 14 R HN 0.165 nan 8.270 nan 0.000 0.439 15 R N 1.339 121.862 120.500 0.037 0.000 2.637 15 R HA -0.056 4.284 4.340 -0.000 0.000 0.269 15 R C 1.288 177.583 176.300 -0.007 0.000 1.089 15 R CA -0.287 55.815 56.100 0.004 0.000 1.177 15 R CB 0.378 30.667 30.300 -0.018 0.000 1.091 15 R HN 0.733 nan 8.270 nan 0.000 0.540 16 E N 1.208 121.393 120.200 -0.026 0.000 2.049 16 E HA -0.269 4.081 4.350 -0.000 0.000 0.198 16 E C 0.761 177.347 176.600 -0.023 0.000 1.007 16 E CA 1.854 58.237 56.400 -0.028 0.000 0.809 16 E CB 0.097 29.771 29.700 -0.043 0.000 0.749 16 E HN 0.485 nan 8.360 nan 0.000 0.450 17 D N 0.013 120.395 120.400 -0.030 0.000 2.182 17 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 17 D C 1.520 177.811 176.300 -0.014 0.000 0.986 17 D CA 1.395 55.380 54.000 -0.024 0.000 0.847 17 D CB 0.053 40.834 40.800 -0.030 0.000 0.942 17 D HN 0.257 nan 8.370 nan 0.000 0.467 18 V N -1.101 118.808 119.914 -0.009 0.000 2.993 18 V HA 0.280 4.400 4.120 -0.000 0.000 0.377 18 V C 1.216 177.316 176.094 0.010 0.000 1.318 18 V CA -0.212 62.087 62.300 -0.001 0.000 1.312 18 V CB 0.472 32.294 31.823 -0.003 0.000 1.342 18 V HN -0.168 nan 8.190 nan 0.000 0.544 19 M N 1.197 120.801 119.600 0.006 0.000 2.447 19 M HA 0.365 4.845 4.480 -0.000 0.000 0.266 19 M C 0.685 176.991 176.300 0.011 0.000 1.120 19 M CA 1.019 56.325 55.300 0.011 0.000 1.166 19 M CB 0.008 32.609 32.600 0.001 0.000 1.349 19 M HN 0.568 nan 8.290 nan 0.000 0.463 20 D N 0.327 120.730 120.400 0.005 0.000 2.316 20 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 20 D C 0.694 176.998 176.300 0.007 0.000 1.171 20 D CA 0.240 54.242 54.000 0.004 0.000 0.856 20 D CB 1.231 42.031 40.800 -0.001 0.000 1.090 20 D HN 0.305 nan 8.370 nan 0.000 0.476 21 A N 3.060 125.886 122.820 0.011 0.000 2.248 21 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 21 A C 1.460 179.049 177.584 0.008 0.000 1.174 21 A CA 1.325 53.369 52.037 0.013 0.000 0.750 21 A CB -0.492 18.518 19.000 0.017 0.000 0.780 21 A HN 0.605 nan 8.150 nan 0.000 0.478 22 T N -3.965 110.592 114.554 0.005 0.000 3.252 22 T HA 0.320 4.670 4.350 -0.000 0.000 0.286 22 T C -0.012 174.689 174.700 0.001 0.000 1.013 22 T CA 0.139 62.241 62.100 0.003 0.000 0.914 22 T CB -0.103 68.767 68.868 0.002 0.000 1.131 22 T HN 0.061 nan 8.240 nan 0.000 0.529 23 T N 1.702 116.257 114.554 0.001 0.000 2.841 23 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 23 T C -0.199 174.500 174.700 -0.001 0.000 0.991 23 T CA -0.599 61.501 62.100 -0.001 0.000 0.966 23 T CB 1.684 70.550 68.868 -0.003 0.000 0.962 23 T HN 0.245 nan 8.240 nan 0.000 0.438 24 S N 1.951 117.650 115.700 -0.002 0.000 2.563 24 S HA 0.031 4.501 4.470 -0.000 0.000 0.294 24 S C 1.623 176.220 174.600 -0.004 0.000 1.279 24 S CA 0.026 58.225 58.200 -0.002 0.000 1.069 24 S CB 0.151 63.350 63.200 -0.002 0.000 0.828 24 S HN 0.845 nan 8.310 nan 0.000 0.497 25 S N 4.373 120.069 115.700 -0.006 0.000 2.470 25 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 25 S C 1.556 176.150 174.600 -0.010 0.000 1.006 25 S CA 0.008 58.202 58.200 -0.009 0.000 0.934 25 S CB -0.190 63.003 63.200 -0.011 0.000 0.778 25 S HN 0.793 nan 8.310 nan 0.000 0.517 26 Q N 2.032 121.828 119.800 -0.007 0.000 2.170 26 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 26 Q C 2.473 178.470 176.000 -0.006 0.000 0.976 26 Q CA 2.069 57.868 55.803 -0.006 0.000 0.858 26 Q CB -1.591 27.145 28.738 -0.003 0.000 0.907 26 Q HN 0.923 nan 8.270 nan 0.000 0.433 27 T N -1.006 113.545 114.554 -0.005 0.000 2.833 27 T HA -0.100 4.249 4.350 -0.000 0.000 0.269 27 T C 1.903 176.599 174.700 -0.006 0.000 1.054 27 T CA 1.511 63.608 62.100 -0.004 0.000 1.135 27 T CB -0.302 68.564 68.868 -0.004 0.000 0.869 27 T HN 0.329 nan 8.240 nan 0.000 0.466 28 S N 1.138 116.831 115.700 -0.011 0.000 2.556 28 S HA 0.166 4.636 4.470 -0.000 0.000 0.216 28 S C 2.042 176.631 174.600 -0.018 0.000 0.970 28 S CA 0.315 58.506 58.200 -0.015 0.000 0.912 28 S CB -0.283 62.905 63.200 -0.020 0.000 0.790 28 S HN 0.687 nan 8.310 nan 0.000 0.504 29 S N 2.995 118.685 115.700 -0.016 0.000 2.343 29 S HA -0.192 4.278 4.470 -0.000 0.000 0.219 29 S C 1.708 176.295 174.600 -0.022 0.000 1.033 29 S CA 1.139 59.325 58.200 -0.022 0.000 1.014 29 S CB -0.912 62.278 63.200 -0.017 0.000 0.915 29 S HN 0.650 nan 8.310 nan 0.000 0.435 30 E N 1.395 121.590 120.200 -0.007 0.000 2.171 30 E HA -0.205 4.144 4.350 -0.000 0.000 0.197 30 E C 1.662 178.266 176.600 0.007 0.000 0.997 30 E CA 1.492 57.895 56.400 0.004 0.000 0.810 30 E CB -0.394 29.316 29.700 0.016 0.000 0.738 30 E HN 0.589 nan 8.360 nan 0.000 0.467 31 D N 0.352 120.755 120.400 0.004 0.000 2.091 31 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 31 D C 1.987 178.298 176.300 0.019 0.000 0.980 31 D CA 0.826 54.836 54.000 0.016 0.000 0.831 31 D CB -0.120 40.678 40.800 -0.003 0.000 0.987 31 D HN 0.036 nan 8.370 nan 0.000 0.460 32 R N 0.535 121.026 120.500 -0.015 0.000 2.103 32 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 32 R C 2.128 178.403 176.300 -0.042 0.000 1.142 32 R CA 1.218 57.305 56.100 -0.022 0.000 0.960 32 R CB -0.065 30.209 30.300 -0.044 0.000 0.858 32 R HN 0.214 nan 8.270 nan 0.000 0.439 33 K N -0.670 119.658 120.400 -0.120 0.000 2.116 33 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 33 K C 2.213 178.652 176.600 -0.269 0.000 1.052 33 K CA 1.067 57.152 56.287 -0.337 0.000 0.952 33 K CB -0.103 32.185 32.500 -0.353 0.000 0.729 33 K HN 0.261 nan 8.250 nan 0.000 0.446 34 G N 1.215 109.990 108.800 -0.042 0.000 2.432 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 34 G C 1.287 176.251 174.900 0.105 0.000 1.135 34 G CA 0.405 45.546 45.100 0.067 0.000 0.767 34 G HN 0.185 nan 8.290 nan 0.000 0.550 35 F N 2.150 122.074 119.950 -0.043 0.000 2.022 35 F HA -0.036 4.491 4.527 -0.000 0.000 0.293 35 F C 2.945 178.739 175.800 -0.011 0.000 1.142 35 F CA 1.849 59.836 58.000 -0.020 0.000 1.177 35 F CB -0.616 38.366 39.000 -0.031 0.000 0.982 35 F HN 0.146 nan 8.300 nan 0.000 0.473 36 S N -0.198 115.536 115.700 0.056 0.000 2.381 36 S HA -0.302 4.167 4.470 -0.000 0.000 0.230 36 S C 2.013 176.606 174.600 -0.012 0.000 1.052 36 S CA 1.994 60.161 58.200 -0.054 0.000 1.068 36 S CB -1.158 62.012 63.200 -0.050 0.000 0.918 36 S HN 0.559 nan 8.310 nan 0.000 0.448 37 Y N 0.508 120.778 120.300 -0.050 0.000 2.224 37 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 37 Y C 2.457 178.298 175.900 -0.097 0.000 1.146 37 Y CA 0.408 58.474 58.100 -0.056 0.000 1.182 37 Y CB -0.224 38.223 38.460 -0.023 0.000 0.983 37 Y HN 0.212 nan 8.280 nan 0.000 0.524 38 L N -0.263 120.976 121.223 0.026 0.000 2.042 38 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 38 L C 2.090 178.869 176.870 -0.151 0.000 1.076 38 L CA 1.375 56.171 54.840 -0.074 0.000 0.749 38 L CB -0.793 41.189 42.059 -0.127 0.000 0.893 38 L HN -0.036 nan 8.230 nan 0.000 0.432 39 V N -0.619 119.132 119.914 -0.270 0.000 2.261 39 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 39 V C 2.487 178.518 176.094 -0.105 0.000 1.047 39 V CA 2.343 64.497 62.300 -0.244 0.000 1.015 39 V CB -1.186 30.459 31.823 -0.296 0.000 0.642 39 V HN 0.558 nan 8.190 nan 0.000 0.446 40 T N 0.481 115.007 114.554 -0.046 0.000 2.652 40 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 40 T C 2.077 176.759 174.700 -0.030 0.000 1.039 40 T CA 1.762 63.854 62.100 -0.014 0.000 1.153 40 T CB -0.564 68.324 68.868 0.035 0.000 0.863 40 T HN 0.575 nan 8.240 nan 0.000 0.428 41 A N 1.136 123.937 122.820 -0.031 0.000 1.948 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 41 A C 2.533 180.094 177.584 -0.038 0.000 1.177 41 A CA 2.288 54.302 52.037 -0.039 0.000 0.636 41 A CB -1.291 17.689 19.000 -0.032 0.000 0.815 41 A HN 0.499 nan 8.150 nan 0.000 0.449 42 T N 0.008 114.534 114.554 -0.047 0.000 2.737 42 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 42 T C 2.279 176.957 174.700 -0.036 0.000 1.038 42 T CA 1.526 63.597 62.100 -0.047 0.000 1.144 42 T CB -0.501 68.328 68.868 -0.064 0.000 0.866 42 T HN 0.637 nan 8.240 nan 0.000 0.434 43 A N 0.724 123.523 122.820 -0.035 0.000 1.917 43 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 43 A C 2.708 180.284 177.584 -0.014 0.000 1.182 43 A CA 1.848 53.872 52.037 -0.023 0.000 0.633 43 A CB -1.438 17.549 19.000 -0.021 0.000 0.819 43 A HN 0.647 nan 8.150 nan 0.000 0.448 44 C N -1.481 117.809 119.300 -0.018 0.000 2.436 44 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 44 C C 2.724 177.713 174.990 -0.002 0.000 1.241 44 C CA 1.001 60.011 59.018 -0.014 0.000 1.721 44 C CB -1.376 26.350 27.740 -0.023 0.000 2.043 44 C HN 0.479 nan 8.230 nan 0.000 0.472 45 V N 1.591 121.502 119.914 -0.005 0.000 2.282 45 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 45 V C 2.696 178.810 176.094 0.033 0.000 1.057 45 V CA 2.403 64.708 62.300 0.007 0.000 1.032 45 V CB -1.413 30.404 31.823 -0.011 0.000 0.645 45 V HN 0.634 nan 8.190 nan 0.000 0.447 46 A N -0.125 122.705 122.820 0.016 0.000 1.841 46 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 46 A C 2.409 180.048 177.584 0.091 0.000 1.199 46 A CA 2.883 54.943 52.037 0.039 0.000 0.621 46 A CB -1.372 17.633 19.000 0.008 0.000 0.835 46 A HN 0.500 nan 8.150 nan 0.000 0.445 47 T N 0.634 115.215 114.554 0.045 0.000 2.624 47 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 47 T C 2.173 176.892 174.700 0.031 0.000 1.041 47 T CA 2.378 64.496 62.100 0.030 0.000 1.159 47 T CB -0.786 68.086 68.868 0.006 0.000 0.863 47 T HN 0.704 nan 8.240 nan 0.000 0.434 48 A N 0.810 123.651 122.820 0.034 0.000 1.873 48 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 48 A C 2.055 179.660 177.584 0.036 0.000 1.193 48 A CA 2.235 54.285 52.037 0.023 0.000 0.629 48 A CB -1.302 17.713 19.000 0.025 0.000 0.826 48 A HN 0.633 nan 8.150 nan 0.000 0.447 49 Y N 0.640 120.917 120.300 -0.037 0.000 2.014 49 Y HA -0.224 4.326 4.550 -0.000 0.000 0.272 49 Y C 2.706 178.577 175.900 -0.048 0.000 1.164 49 Y CA 2.016 60.093 58.100 -0.038 0.000 1.114 49 Y CB -0.920 37.521 38.460 -0.032 0.000 0.961 49 Y HN 0.342 nan 8.280 nan 0.000 0.489 50 A N 0.959 123.758 122.820 -0.035 0.000 1.869 50 A HA -0.280 4.039 4.320 -0.000 0.000 0.218 50 A C 2.498 179.956 177.584 -0.210 0.000 1.203 50 A CA 2.996 54.944 52.037 -0.149 0.000 0.638 50 A CB -1.836 17.166 19.000 0.002 0.000 0.831 50 A HN 0.806 nan 8.150 nan 0.000 0.450 51 A N -0.425 122.315 122.820 -0.133 0.000 1.873 51 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 51 A C 2.193 179.673 177.584 -0.173 0.000 1.193 51 A CA 2.399 54.353 52.037 -0.138 0.000 0.629 51 A CB -0.554 18.396 19.000 -0.083 0.000 0.826 51 A HN 0.467 nan 8.150 nan 0.000 0.447 52 K N 0.216 120.517 120.400 -0.166 0.000 2.044 52 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 52 K C 1.717 178.187 176.600 -0.217 0.000 1.049 52 K CA 2.079 58.267 56.287 -0.164 0.000 0.927 52 K CB -0.639 31.776 32.500 -0.142 0.000 0.713 52 K HN 0.560 nan 8.250 nan 0.000 0.443 53 N N 0.534 119.042 118.700 -0.320 0.000 2.039 53 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 53 N C 2.037 177.377 175.510 -0.283 0.000 1.044 53 N CA 1.550 54.413 53.050 -0.312 0.000 0.847 53 N CB -0.479 37.755 38.487 -0.421 0.000 1.030 53 N HN -0.004 nan 8.380 nan 0.000 0.422 54 V N 1.488 121.198 119.914 -0.340 0.000 2.380 54 V HA -0.184 3.936 4.120 -0.000 0.000 0.251 54 V C 2.514 178.273 176.094 -0.559 0.000 1.063 54 V CA 1.247 63.236 62.300 -0.519 0.000 1.055 54 V CB -0.456 31.034 31.823 -0.555 0.000 0.657 54 V HN 0.071 nan 8.190 nan 0.000 0.455 55 V N -0.495 119.225 119.914 -0.324 0.000 2.307 55 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 55 V C 2.557 178.592 176.094 -0.098 0.000 1.045 55 V CA 2.572 64.763 62.300 -0.181 0.000 1.024 55 V CB -0.867 30.890 31.823 -0.110 0.000 0.651 55 V HN 0.609 nan 8.190 nan 0.000 0.449 56 T N -0.428 114.059 114.554 -0.110 0.000 2.665 56 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 56 T C 1.911 176.595 174.700 -0.027 0.000 1.035 56 T CA 2.061 64.123 62.100 -0.064 0.000 1.151 56 T CB -0.284 68.535 68.868 -0.082 0.000 0.862 56 T HN 0.537 nan 8.240 nan 0.000 0.438 57 Q N -0.051 119.716 119.800 -0.055 0.000 2.002 57 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 57 Q C 2.200 178.320 176.000 0.201 0.000 0.988 57 Q CA 1.753 57.577 55.803 0.035 0.000 0.843 57 Q CB -0.406 28.330 28.738 -0.003 0.000 0.908 57 Q HN 0.567 nan 8.270 nan 0.000 0.420 58 F N 0.259 120.188 119.950 -0.035 0.000 2.095 58 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 58 F C 2.284 178.067 175.800 -0.028 0.000 1.104 58 F CA 0.055 58.037 58.000 -0.029 0.000 1.232 58 F CB -0.164 38.819 39.000 -0.028 0.000 0.987 58 F HN 0.151 nan 8.300 nan 0.000 0.475 59 I N 0.679 121.348 120.570 0.165 0.000 2.118 59 I HA -0.320 3.849 4.170 -0.000 0.000 0.241 59 I C 2.695 178.842 176.117 0.050 0.000 1.070 59 I CA 2.096 63.442 61.300 0.077 0.000 1.327 59 I CB -1.613 36.409 38.000 0.036 0.000 1.034 59 I HN 0.143 nan 8.210 nan 0.000 0.405 60 S N 0.279 116.006 115.700 0.047 0.000 2.547 60 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 60 S C 1.950 176.566 174.600 0.027 0.000 0.980 60 S CA 0.922 59.138 58.200 0.027 0.000 0.941 60 S CB -0.697 62.514 63.200 0.019 0.000 0.763 60 S HN 0.547 nan 8.310 nan 0.000 0.532 61 S N 0.819 116.545 115.700 0.043 0.000 2.547 61 S HA 0.177 4.647 4.470 -0.000 0.000 0.235 61 S C 1.441 176.036 174.600 -0.008 0.000 0.980 61 S CA 0.287 58.496 58.200 0.016 0.000 0.941 61 S CB -0.564 62.638 63.200 0.003 0.000 0.763 61 S HN 0.614 nan 8.310 nan 0.000 0.532 62 L N 1.533 122.754 121.223 -0.003 0.000 2.556 62 L HA 0.233 4.573 4.340 -0.000 0.000 0.226 62 L C 1.381 178.242 176.870 -0.016 0.000 1.089 62 L CA 0.152 54.983 54.840 -0.015 0.000 0.864 62 L CB -0.039 42.013 42.059 -0.012 0.000 1.067 62 L HN 0.412 nan 8.230 nan 0.000 0.477 63 S N 0.509 116.203 115.700 -0.011 0.000 2.634 63 S HA 0.488 4.958 4.470 -0.000 0.000 0.261 63 S C 0.551 175.139 174.600 -0.019 0.000 1.271 63 S CA -0.457 57.734 58.200 -0.015 0.000 0.985 63 S CB 1.162 64.355 63.200 -0.011 0.000 0.968 63 S HN 0.143 nan 8.310 nan 0.000 0.568 64 A N 2.035 124.840 122.820 -0.024 0.000 2.591 64 A HA 0.377 4.697 4.320 -0.000 0.000 0.244 64 A C 0.943 178.514 177.584 -0.023 0.000 1.031 64 A CA 0.108 52.128 52.037 -0.028 0.000 0.767 64 A CB -1.121 17.860 19.000 -0.032 0.000 0.942 64 A HN 1.290 nan 8.150 nan 0.000 0.514 65 S N 2.345 118.030 115.700 -0.025 0.000 2.624 65 S HA 0.529 4.999 4.470 -0.000 0.000 0.263 65 S C 1.525 176.113 174.600 -0.019 0.000 1.287 65 S CA -0.285 57.902 58.200 -0.021 0.000 0.990 65 S CB 1.152 64.338 63.200 -0.023 0.000 0.950 65 S HN 1.645 nan 8.310 nan 0.000 0.561 66 A N 1.702 124.513 122.820 -0.015 0.000 1.903 66 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 66 A C 1.950 179.525 177.584 -0.015 0.000 1.191 66 A CA 2.052 54.082 52.037 -0.013 0.000 0.638 66 A CB -1.361 17.633 19.000 -0.009 0.000 0.823 66 A HN 1.008 nan 8.150 nan 0.000 0.451 67 D N -0.375 120.015 120.400 -0.018 0.000 2.218 67 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 67 D C 1.792 178.076 176.300 -0.026 0.000 0.976 67 D CA 1.568 55.556 54.000 -0.020 0.000 0.853 67 D CB -0.596 40.191 40.800 -0.021 0.000 0.939 67 D HN 0.293 nan 8.370 nan 0.000 0.481 68 V N 1.038 120.933 119.914 -0.031 0.000 2.446 68 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 68 V C 2.753 178.824 176.094 -0.038 0.000 1.039 68 V CA 0.692 62.967 62.300 -0.042 0.000 1.045 68 V CB -0.384 31.411 31.823 -0.047 0.000 0.681 68 V HN 0.161 nan 8.190 nan 0.000 0.459 69 L N 0.464 121.671 121.223 -0.027 0.000 2.265 69 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 69 L C 2.555 179.419 176.870 -0.010 0.000 1.117 69 L CA 1.249 56.078 54.840 -0.018 0.000 0.782 69 L CB -0.745 41.306 42.059 -0.012 0.000 0.914 69 L HN 0.368 nan 8.230 nan 0.000 0.441 70 A N -0.236 122.577 122.820 -0.012 0.000 2.121 70 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 70 A C 1.964 179.548 177.584 -0.001 0.000 1.154 70 A CA 1.027 53.061 52.037 -0.005 0.000 0.679 70 A CB -0.261 18.735 19.000 -0.007 0.000 0.795 70 A HN 0.454 nan 8.150 nan 0.000 0.458 71 L N -1.287 119.928 121.223 -0.014 0.000 2.808 71 L HA 0.119 4.459 4.340 -0.000 0.000 0.246 71 L C 2.212 179.069 176.870 -0.022 0.000 1.153 71 L CA 0.494 55.325 54.840 -0.015 0.000 0.956 71 L CB 0.157 42.187 42.059 -0.047 0.000 1.270 71 L HN 0.397 nan 8.230 nan 0.000 0.528 72 S N 1.533 117.230 115.700 -0.005 0.000 2.359 72 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 72 S C 0.866 175.569 174.600 0.172 0.000 1.039 72 S CA 1.320 59.530 58.200 0.016 0.000 1.042 72 S CB 0.079 63.292 63.200 0.023 0.000 0.915 72 S HN 0.538 nan 8.310 nan 0.000 0.439 73 K N -0.160 120.353 120.400 0.189 0.000 2.426 73 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 73 K C -1.163 175.532 176.600 0.159 0.000 0.941 73 K CA -0.897 55.551 56.287 0.269 0.000 0.808 73 K CB 1.742 34.315 32.500 0.121 0.000 1.265 73 K HN 0.314 nan 8.250 nan 0.000 0.432 74 I N 1.632 122.260 120.570 0.097 0.000 2.474 74 I HA 0.220 4.389 4.170 -0.000 0.000 0.294 74 I C -0.969 175.040 176.117 -0.181 0.000 1.005 74 I CA -0.694 60.591 61.300 -0.025 0.000 1.113 74 I CB 1.757 39.761 38.000 0.007 0.000 1.289 74 I HN 0.884 nan 8.210 nan 0.000 0.436 75 E N 8.083 128.176 120.200 -0.178 0.000 2.113 75 E HA 0.469 4.819 4.350 -0.000 0.000 0.273 75 E C -1.351 175.067 176.600 -0.304 0.000 0.924 75 E CA -0.686 55.575 56.400 -0.230 0.000 0.764 75 E CB 1.708 31.313 29.700 -0.158 0.000 1.104 75 E HN 0.524 nan 8.360 nan 0.000 0.406 76 I N 3.087 123.410 120.570 -0.412 0.000 2.359 76 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 76 I C 0.177 176.058 176.117 -0.393 0.000 0.987 76 I CA -0.969 60.027 61.300 -0.507 0.000 1.225 76 I CB 1.542 39.114 38.000 -0.715 0.000 1.366 76 I HN 0.502 nan 8.210 nan 0.000 0.466 77 K N 6.458 126.684 120.400 -0.291 0.000 2.292 77 K HA 0.275 4.595 4.320 -0.000 0.000 0.290 77 K C 0.826 177.287 176.600 -0.232 0.000 1.083 77 K CA -0.318 55.847 56.287 -0.204 0.000 0.918 77 K CB 0.588 33.027 32.500 -0.102 0.000 1.089 77 K HN 0.662 nan 8.250 nan 0.000 0.473 78 L N 2.273 123.304 121.223 -0.320 0.000 2.079 78 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 78 L C 1.425 178.286 176.870 -0.016 0.000 1.081 78 L CA 1.145 55.723 54.840 -0.437 0.000 0.752 78 L CB -0.472 41.328 42.059 -0.431 0.000 0.896 78 L HN 0.608 nan 8.230 nan 0.000 0.433 79 S N -1.486 114.233 115.700 0.032 0.000 3.811 79 S HA 0.116 4.586 4.470 -0.000 0.000 0.205 79 S C 0.173 174.825 174.600 0.087 0.000 1.445 79 S CA -0.082 58.177 58.200 0.099 0.000 1.097 79 S CB 0.085 63.330 63.200 0.075 0.000 1.350 79 S HN 0.417 nan 8.310 nan 0.000 0.471 80 D N -0.043 120.424 120.400 0.111 0.000 2.656 80 D HA 0.188 4.828 4.640 -0.000 0.000 0.384 80 D C -0.681 175.715 176.300 0.159 0.000 1.347 80 D CA -0.217 53.850 54.000 0.112 0.000 0.970 80 D CB 0.257 41.104 40.800 0.078 0.000 1.549 80 D HN 0.525 nan 8.370 nan 0.000 0.401 81 I N 3.190 123.897 120.570 0.229 0.000 2.328 81 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 81 I C -2.048 174.296 176.117 0.378 0.000 1.012 81 I CA -1.857 59.635 61.300 0.320 0.000 1.195 81 I CB 1.422 39.712 38.000 0.482 0.000 1.350 81 I HN -0.097 nan 8.210 nan 0.000 0.464 82 P HA 0.090 nan 4.420 nan 0.000 0.272 82 P C -0.532 176.927 177.300 0.264 0.000 1.223 82 P CA -0.256 62.990 63.100 0.244 0.000 0.784 82 P CB 0.705 32.484 31.700 0.131 0.000 0.923 83 E N 0.210 120.440 120.200 0.049 0.000 2.392 83 E HA 0.223 4.573 4.350 -0.000 0.000 0.264 83 E C 1.315 177.845 176.600 -0.116 0.000 1.024 83 E CA 0.670 56.914 56.400 -0.261 0.000 0.903 83 E CB -0.157 29.311 29.700 -0.385 0.000 0.963 83 E HN 0.777 nan 8.360 nan 0.000 0.432 84 G N 3.235 111.959 108.800 -0.128 0.000 2.779 84 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.230 84 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.230 84 G C 0.163 175.056 174.900 -0.012 0.000 1.243 84 G CA 0.132 45.192 45.100 -0.067 0.000 0.769 84 G HN 0.411 nan 8.290 nan 0.000 0.516 85 K N 1.784 122.197 120.400 0.022 0.000 2.447 85 K HA 0.235 4.555 4.320 -0.000 0.000 0.281 85 K C 0.082 176.731 176.600 0.081 0.000 1.031 85 K CA -0.196 56.113 56.287 0.037 0.000 1.019 85 K CB 0.758 33.288 32.500 0.050 0.000 0.918 85 K HN 0.501 nan 8.250 nan 0.000 0.476 86 N N 1.587 120.303 118.700 0.026 0.000 2.479 86 N HA 0.229 4.969 4.740 -0.000 0.000 0.285 86 N C -1.269 174.275 175.510 0.057 0.000 1.075 86 N CA -0.463 52.615 53.050 0.047 0.000 0.967 86 N CB 0.895 39.326 38.487 -0.093 0.000 1.137 86 N HN 0.128 nan 8.380 nan 0.000 0.472 87 V N 1.352 121.344 119.914 0.131 0.000 2.680 87 V HA 0.843 4.963 4.120 -0.000 0.000 0.309 87 V C -0.325 175.817 176.094 0.080 0.000 1.052 87 V CA -1.050 61.267 62.300 0.028 0.000 0.908 87 V CB 1.371 33.183 31.823 -0.018 0.000 1.001 87 V HN 0.848 nan 8.190 nan 0.000 0.431 88 A N 3.734 126.504 122.820 -0.083 0.000 2.355 88 A HA 0.964 5.284 4.320 -0.000 0.000 0.317 88 A C -1.283 176.112 177.584 -0.315 0.000 1.094 88 A CA -0.314 51.773 52.037 0.083 0.000 0.764 88 A CB 0.842 20.060 19.000 0.362 0.000 1.230 88 A HN 0.591 nan 8.150 nan 0.000 0.448 89 F N 0.447 120.456 119.950 0.099 0.000 2.579 89 F HA 0.568 5.095 4.527 -0.000 0.000 0.324 89 F C 0.390 176.226 175.800 0.061 0.000 1.058 89 F CA -0.830 57.209 58.000 0.064 0.000 0.944 89 F CB 2.061 41.086 39.000 0.041 0.000 1.245 89 F HN 0.537 nan 8.300 nan 0.000 0.477 90 K N 1.278 121.832 120.400 0.257 0.000 2.248 90 K HA 0.306 4.626 4.320 -0.000 0.000 0.281 90 K C -1.883 174.866 176.600 0.249 0.000 1.054 90 K CA -0.320 56.072 56.287 0.176 0.000 0.903 90 K CB 0.755 33.313 32.500 0.098 0.000 1.077 90 K HN 0.704 nan 8.250 nan 0.000 0.474 91 W N 5.839 127.137 121.300 -0.003 0.000 2.756 91 W HA 0.315 4.975 4.660 -0.000 0.000 0.333 91 W C -0.772 175.722 176.519 -0.043 0.000 1.025 91 W CA -0.607 56.723 57.345 -0.025 0.000 1.246 91 W CB 0.819 30.259 29.460 -0.034 0.000 1.358 91 W HN 0.808 nan 8.180 nan 0.000 0.444 92 R N 4.582 124.766 120.500 -0.525 0.000 3.422 92 R HA -0.184 4.156 4.340 -0.000 0.000 0.267 92 R C 1.152 177.265 176.300 -0.311 0.000 1.074 92 R CA 1.271 57.028 56.100 -0.573 0.000 0.718 92 R CB -1.671 28.014 30.300 -1.025 0.000 1.157 92 R HN 1.503 nan 8.270 nan 0.000 0.440 93 G N -0.469 108.226 108.800 -0.174 0.000 2.196 93 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.268 93 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.268 93 G C 0.046 174.892 174.900 -0.091 0.000 0.975 93 G CA 1.279 46.312 45.100 -0.111 0.000 0.648 93 G HN 0.436 nan 8.290 nan 0.000 0.538 94 K N 0.236 120.580 120.400 -0.092 0.000 2.375 94 K HA 0.503 4.823 4.320 -0.000 0.000 0.249 94 K C -2.933 173.645 176.600 -0.036 0.000 0.942 94 K CA -2.369 53.874 56.287 -0.074 0.000 0.806 94 K CB 2.478 34.922 32.500 -0.093 0.000 1.227 94 K HN -0.122 nan 8.250 nan 0.000 0.430 95 P HA -0.053 nan 4.420 nan 0.000 0.264 95 P C -1.205 175.945 177.300 -0.250 0.000 1.183 95 P CA -0.174 62.811 63.100 -0.191 0.000 0.763 95 P CB 0.368 31.860 31.700 -0.346 0.000 0.807 96 L N 5.592 126.759 121.223 -0.093 0.000 2.319 96 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 96 L C -1.358 175.586 176.870 0.124 0.000 1.005 96 L CA -0.468 54.369 54.840 -0.005 0.000 0.828 96 L CB 0.072 42.209 42.059 0.130 0.000 1.227 96 L HN 0.093 nan 8.230 nan 0.000 0.415 97 F N 5.241 125.260 119.950 0.115 0.000 2.411 97 F HA 0.472 4.999 4.527 -0.000 0.000 0.355 97 F C 0.197 176.109 175.800 0.186 0.000 1.117 97 F CA -0.787 57.306 58.000 0.155 0.000 1.139 97 F CB 1.362 40.413 39.000 0.086 0.000 1.120 97 F HN 0.087 nan 8.300 nan 0.000 0.493 98 V N 5.285 125.482 119.914 0.472 0.000 2.325 98 V HA 0.418 4.538 4.120 -0.000 0.000 0.280 98 V C -0.021 176.317 176.094 0.407 0.000 1.016 98 V CA -0.856 61.654 62.300 0.350 0.000 0.818 98 V CB 1.228 33.200 31.823 0.248 0.000 1.019 98 V HN 0.657 nan 8.190 nan 0.000 0.434 99 R N 2.164 122.921 120.500 0.428 0.000 2.532 99 R HA 0.473 4.813 4.340 -0.000 0.000 0.295 99 R C -0.609 176.005 176.300 0.522 0.000 0.968 99 R CA -0.687 55.652 56.100 0.398 0.000 0.916 99 R CB 1.225 31.688 30.300 0.273 0.000 1.124 99 R HN 0.843 nan 8.270 nan 0.000 0.463 100 H N 4.191 123.411 119.070 0.249 0.000 2.641 100 H HA 0.226 4.782 4.556 -0.000 0.000 0.295 100 H C -0.403 174.828 175.328 -0.162 0.000 1.070 100 H CA -0.694 55.272 56.048 -0.138 0.000 1.257 100 H CB 0.551 30.196 29.762 -0.195 0.000 1.393 100 H HN 0.340 nan 8.280 nan 0.000 0.464 101 R N 3.331 123.784 120.500 -0.079 0.000 2.370 101 R HA -0.009 4.331 4.340 -0.000 0.000 0.309 101 R C 1.265 177.389 176.300 -0.292 0.000 1.059 101 R CA 0.268 56.288 56.100 -0.132 0.000 0.981 101 R CB 1.025 31.289 30.300 -0.059 0.000 0.972 101 R HN 0.768 nan 8.270 nan 0.000 0.437 102 T N 1.181 115.590 114.554 -0.242 0.000 2.558 102 T HA -0.178 4.172 4.350 -0.000 0.000 0.247 102 T C 1.113 175.699 174.700 -0.190 0.000 1.146 102 T CA 0.995 62.943 62.100 -0.254 0.000 1.289 102 T CB 0.019 68.785 68.868 -0.170 0.000 0.905 102 T HN 0.634 nan 8.240 nan 0.000 0.397 103 Q N -0.446 119.278 119.800 -0.126 0.000 2.024 103 Q HA 0.508 4.848 4.340 -0.000 0.000 0.227 103 Q C 1.184 177.144 176.000 -0.068 0.000 0.720 103 Q CA 0.311 56.058 55.803 -0.095 0.000 0.884 103 Q CB 0.707 29.394 28.738 -0.085 0.000 1.212 103 Q HN 0.573 nan 8.270 nan 0.000 0.450 104 A N 0.403 123.185 122.820 -0.063 0.000 2.708 104 A HA 0.283 4.603 4.320 -0.000 0.000 0.293 104 A C 0.673 178.237 177.584 -0.033 0.000 1.303 104 A CA -0.048 51.963 52.037 -0.044 0.000 0.949 104 A CB 0.140 19.114 19.000 -0.043 0.000 1.121 104 A HN 0.189 nan 8.150 nan 0.000 0.542 105 E N -0.678 119.502 120.200 -0.034 0.000 2.288 105 E HA 0.206 4.556 4.350 -0.000 0.000 0.200 105 E C 0.977 177.578 176.600 0.002 0.000 0.880 105 E CA 0.154 56.547 56.400 -0.012 0.000 0.971 105 E CB 0.205 29.894 29.700 -0.018 0.000 0.954 105 E HN 0.629 nan 8.360 nan 0.000 0.489 106 I N 1.854 122.417 120.570 -0.013 0.000 3.444 106 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 106 I C 0.797 176.910 176.117 -0.008 0.000 1.302 106 I CA 0.475 61.772 61.300 -0.005 0.000 1.368 106 I CB -0.213 37.777 38.000 -0.017 0.000 1.048 106 I HN 0.085 nan 8.210 nan 0.000 0.487 107 N N 0.198 118.891 118.700 -0.010 0.000 2.905 107 N HA -0.038 4.702 4.740 -0.000 0.000 0.237 107 N C 1.596 177.105 175.510 -0.003 0.000 1.017 107 N CA 0.097 53.141 53.050 -0.011 0.000 1.127 107 N CB -0.244 38.230 38.487 -0.020 0.000 1.608 107 N HN 0.092 nan 8.380 nan 0.000 0.522 108 Q N 0.315 120.113 119.800 -0.003 0.000 2.226 108 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 108 Q C -0.151 175.866 176.000 0.029 0.000 0.975 108 Q CA 1.169 56.974 55.803 0.004 0.000 0.866 108 Q CB 0.327 29.062 28.738 -0.006 0.000 0.915 108 Q HN 0.238 nan 8.270 nan 0.000 0.440 109 E N -1.925 118.298 120.200 0.037 0.000 2.995 109 E HA 0.242 4.592 4.350 -0.000 0.000 0.203 109 E C -0.540 176.091 176.600 0.051 0.000 0.980 109 E CA 0.221 56.660 56.400 0.066 0.000 1.172 109 E CB 1.618 31.373 29.700 0.091 0.000 1.088 109 E HN 0.302 nan 8.360 nan 0.000 0.463 110 A N -0.102 122.735 122.820 0.028 0.000 2.664 110 A HA 0.200 4.520 4.320 -0.000 0.000 0.222 110 A C 1.165 178.748 177.584 -0.002 0.000 1.320 110 A CA -0.122 51.923 52.037 0.013 0.000 1.029 110 A CB 0.514 19.519 19.000 0.009 0.000 1.318 110 A HN 0.005 nan 8.150 nan 0.000 0.589 111 E N 0.282 120.485 120.200 0.005 0.000 2.511 111 E HA 0.144 4.494 4.350 -0.000 0.000 0.209 111 E C 0.220 176.824 176.600 0.007 0.000 0.986 111 E CA 0.218 56.618 56.400 -0.001 0.000 0.974 111 E CB 1.038 30.737 29.700 -0.002 0.000 1.030 111 E HN 0.496 nan 8.360 nan 0.000 0.490 112 V N 0.932 120.858 119.914 0.021 0.000 2.625 112 V HA -0.042 4.078 4.120 -0.000 0.000 0.305 112 V C 0.259 176.367 176.094 0.023 0.000 1.055 112 V CA 0.211 62.533 62.300 0.036 0.000 1.209 112 V CB 0.626 32.490 31.823 0.069 0.000 0.877 112 V HN 0.043 nan 8.190 nan 0.000 0.489 113 D N 4.319 124.732 120.400 0.023 0.000 2.524 113 D HA 0.268 4.908 4.640 -0.000 0.000 0.222 113 D C -0.488 175.825 176.300 0.021 0.000 1.142 113 D CA -0.230 53.779 54.000 0.015 0.000 0.973 113 D CB 1.141 41.947 40.800 0.010 0.000 1.025 113 D HN 0.553 nan 8.370 nan 0.000 0.519 114 V N 3.542 123.467 119.914 0.019 0.000 2.240 114 V HA 0.047 4.167 4.120 -0.000 0.000 0.265 114 V C 1.566 177.665 176.094 0.008 0.000 1.073 114 V CA -0.496 61.815 62.300 0.018 0.000 0.857 114 V CB 0.713 32.546 31.823 0.018 0.000 1.114 114 V HN 0.379 nan 8.190 nan 0.000 0.469 115 S N 3.464 119.170 115.700 0.009 0.000 2.490 115 S HA -0.222 4.248 4.470 -0.000 0.000 0.243 115 S C 0.880 175.482 174.600 0.004 0.000 1.052 115 S CA 1.576 59.780 58.200 0.006 0.000 1.254 115 S CB -0.213 62.991 63.200 0.007 0.000 1.191 115 S HN 0.712 nan 8.310 nan 0.000 0.422 116 K N 1.595 121.996 120.400 0.001 0.000 2.316 116 K HA 0.468 4.788 4.320 -0.000 0.000 0.289 116 K C -0.699 175.894 176.600 -0.011 0.000 1.070 116 K CA -0.052 56.233 56.287 -0.004 0.000 0.928 116 K CB 0.558 33.056 32.500 -0.004 0.000 1.039 116 K HN 0.073 nan 8.250 nan 0.000 0.480 117 L N 1.981 123.195 121.223 -0.015 0.000 2.387 117 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 117 L C 1.217 178.062 176.870 -0.041 0.000 1.059 117 L CA -0.027 54.797 54.840 -0.027 0.000 0.801 117 L CB 1.332 43.379 42.059 -0.020 0.000 1.223 117 L HN 0.648 nan 8.230 nan 0.000 0.456 118 R N 0.120 120.585 120.500 -0.057 0.000 2.280 118 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 118 R C -0.658 175.566 176.300 -0.127 0.000 0.935 118 R CA 0.283 56.336 56.100 -0.078 0.000 1.033 118 R CB 0.318 30.574 30.300 -0.072 0.000 0.964 118 R HN 0.662 nan 8.270 nan 0.000 0.489 119 D N 0.304 120.637 120.400 -0.112 0.000 2.763 119 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 119 D C -2.614 173.647 176.300 -0.065 0.000 1.334 119 D CA -1.913 51.998 54.000 -0.148 0.000 0.950 119 D CB 2.180 42.891 40.800 -0.147 0.000 1.433 119 D HN -0.054 nan 8.370 nan 0.000 0.580 120 P HA -0.034 nan 4.420 nan 0.000 0.229 120 P C -0.286 177.042 177.300 0.045 0.000 1.485 120 P CA 0.047 63.149 63.100 0.004 0.000 1.217 120 P CB -0.271 31.430 31.700 0.001 0.000 1.852 121 Q N 2.386 122.214 119.800 0.047 0.000 2.406 121 Q HA 0.133 4.473 4.340 -0.000 0.000 0.242 121 Q C -0.836 175.221 176.000 0.095 0.000 1.036 121 Q CA -0.097 55.750 55.803 0.073 0.000 0.904 121 Q CB -0.154 28.616 28.738 0.054 0.000 1.244 121 Q HN 0.334 nan 8.270 nan 0.000 0.478 122 H N 3.818 122.911 119.070 0.038 0.000 2.762 122 H HA 0.164 4.720 4.556 -0.000 0.000 0.310 122 H C -0.285 175.074 175.328 0.051 0.000 1.004 122 H CA -0.432 55.639 56.048 0.038 0.000 1.267 122 H CB 1.157 30.937 29.762 0.030 0.000 1.437 122 H HN 0.687 nan 8.280 nan 0.000 0.498 123 D N 3.634 124.102 120.400 0.112 0.000 2.362 123 D HA -0.139 4.501 4.640 -0.000 0.000 0.215 123 D C 1.751 178.157 176.300 0.177 0.000 0.978 123 D CA 0.893 54.970 54.000 0.129 0.000 0.921 123 D CB 0.372 41.214 40.800 0.069 0.000 0.895 123 D HN 0.611 nan 8.370 nan 0.000 0.494 124 L N -0.478 120.918 121.223 0.288 0.000 2.585 124 L HA 0.070 4.410 4.340 -0.000 0.000 0.226 124 L C 1.495 178.437 176.870 0.121 0.000 1.113 124 L CA -0.006 54.952 54.840 0.196 0.000 0.876 124 L CB 0.194 42.378 42.059 0.209 0.000 1.072 124 L HN -0.208 nan 8.230 nan 0.000 0.468 125 D N 1.398 121.880 120.400 0.136 0.000 2.084 125 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 125 D C 0.930 177.286 176.300 0.094 0.000 0.981 125 D CA 1.290 55.336 54.000 0.077 0.000 0.841 125 D CB 0.217 41.070 40.800 0.088 0.000 0.997 125 D HN 0.118 nan 8.370 nan 0.000 0.454 126 R N -0.178 120.398 120.500 0.126 0.000 2.655 126 R HA 0.419 4.759 4.340 -0.000 0.000 0.261 126 R C -1.061 175.366 176.300 0.211 0.000 1.624 126 R CA -0.098 56.090 56.100 0.147 0.000 1.655 126 R CB 1.542 31.908 30.300 0.109 0.000 1.356 126 R HN -0.073 nan 8.270 nan 0.000 0.684 127 V N -0.406 119.642 119.914 0.222 0.000 3.277 127 V HA 0.520 4.640 4.120 -0.000 0.000 0.313 127 V C -0.563 175.629 176.094 0.163 0.000 1.574 127 V CA -0.768 61.669 62.300 0.228 0.000 0.966 127 V CB 2.233 34.156 31.823 0.168 0.000 1.027 127 V HN 0.315 nan 8.190 nan 0.000 0.484 128 K N -0.554 119.898 120.400 0.087 0.000 2.650 128 K HA 0.273 4.593 4.320 -0.000 0.000 0.308 128 K C -0.735 175.848 176.600 -0.028 0.000 2.561 128 K CA -0.261 56.032 56.287 0.010 0.000 1.337 128 K CB -0.416 32.059 32.500 -0.042 0.000 3.236 128 K HN 0.431 nan 8.250 nan 0.000 0.678 129 K N 2.762 123.103 120.400 -0.098 0.000 2.591 129 K HA -0.037 4.283 4.320 -0.000 0.000 0.280 129 K C -1.907 174.726 176.600 0.055 0.000 0.964 129 K CA 0.179 56.436 56.287 -0.051 0.000 1.014 129 K CB 0.263 32.779 32.500 0.026 0.000 0.877 129 K HN 0.312 nan 8.250 nan 0.000 0.502 130 P HA -0.169 nan 4.420 nan 0.000 0.196 130 P C 0.720 178.012 177.300 -0.013 0.000 1.105 130 P CA 1.160 64.260 63.100 0.000 0.000 0.866 130 P CB -0.133 31.546 31.700 -0.035 0.000 0.706 131 E N -0.243 119.881 120.200 -0.126 0.000 2.526 131 E HA -0.161 4.189 4.350 -0.000 0.000 0.205 131 E C -0.373 176.061 176.600 -0.276 0.000 1.104 131 E CA 0.510 56.771 56.400 -0.233 0.000 0.899 131 E CB -1.218 28.279 29.700 -0.338 0.000 0.838 131 E HN 0.467 nan 8.360 nan 0.000 0.564 132 W N 0.217 121.593 121.300 0.126 0.000 2.471 132 W HA 0.460 5.120 4.660 -0.000 0.000 0.318 132 W C -0.937 175.642 176.519 0.100 0.000 1.034 132 W CA -1.156 56.256 57.345 0.111 0.000 1.224 132 W CB 1.881 31.393 29.460 0.087 0.000 1.335 132 W HN -0.232 nan 8.180 nan 0.000 0.452 133 V N 6.815 126.995 119.914 0.444 0.000 2.483 133 V HA 0.580 4.700 4.120 -0.000 0.000 0.297 133 V C -0.789 175.477 176.094 0.287 0.000 1.027 133 V CA -0.777 61.707 62.300 0.305 0.000 0.855 133 V CB 1.082 33.071 31.823 0.277 0.000 0.995 133 V HN 0.460 nan 8.190 nan 0.000 0.424 134 I N 7.918 128.610 120.570 0.204 0.000 2.410 134 I HA 0.505 4.675 4.170 -0.000 0.000 0.286 134 I C -0.665 175.542 176.117 0.151 0.000 1.009 134 I CA -0.357 61.033 61.300 0.151 0.000 1.111 134 I CB 1.628 39.647 38.000 0.031 0.000 1.262 134 I HN 0.404 nan 8.210 nan 0.000 0.443 135 L N 5.853 127.169 121.223 0.154 0.000 2.309 135 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 135 L C -0.581 176.297 176.870 0.013 0.000 1.021 135 L CA -1.213 53.679 54.840 0.087 0.000 0.823 135 L CB 2.570 44.660 42.059 0.053 0.000 1.366 135 L HN 0.144 nan 8.230 nan 0.000 0.423 136 V N 1.063 120.959 119.914 -0.030 0.000 2.353 136 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 136 V C 1.126 177.077 176.094 -0.238 0.000 1.049 136 V CA -0.286 61.974 62.300 -0.068 0.000 0.896 136 V CB 0.831 32.671 31.823 0.028 0.000 1.025 136 V HN 0.950 nan 8.190 nan 0.000 0.475 137 G N 4.701 113.176 108.800 -0.543 0.000 3.272 137 G HA2 0.157 4.117 3.960 -0.000 0.000 0.220 137 G HA3 0.157 4.117 3.960 -0.000 0.000 0.220 137 G C 0.109 174.784 174.900 -0.374 0.000 1.130 137 G CA 0.238 44.831 45.100 -0.844 0.000 1.657 137 G HN 0.521 nan 8.290 nan 0.000 0.557 138 V N -0.128 119.645 119.914 -0.234 0.000 2.531 138 V HA 0.235 4.355 4.120 -0.000 0.000 0.301 138 V C 0.324 176.353 176.094 -0.108 0.000 1.034 138 V CA -1.495 60.723 62.300 -0.137 0.000 0.865 138 V CB 1.406 33.172 31.823 -0.095 0.000 0.995 138 V HN 0.268 nan 8.190 nan 0.000 0.424 139 C N 4.355 123.625 119.300 -0.050 0.000 2.662 139 C HA 0.294 4.754 4.460 -0.000 0.000 0.420 139 C C 1.861 176.922 174.990 0.119 0.000 1.314 139 C CA 0.552 59.612 59.018 0.071 0.000 1.963 139 C CB 0.486 28.325 27.740 0.166 0.000 2.686 139 C HN 1.062 nan 8.230 nan 0.000 0.609 140 T N 1.598 116.270 114.554 0.198 0.000 3.330 140 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 140 T C 0.929 175.737 174.700 0.180 0.000 0.980 140 T CA 0.522 62.707 62.100 0.142 0.000 0.920 140 T CB -0.592 68.371 68.868 0.159 0.000 1.065 140 T HN 0.944 nan 8.240 nan 0.000 0.588 141 H N 0.598 119.709 119.070 0.068 0.000 2.336 141 H HA 0.404 4.960 4.556 -0.000 0.000 0.307 141 H C 0.544 175.870 175.328 -0.003 0.000 1.056 141 H CA -0.061 56.004 56.048 0.029 0.000 1.471 141 H CB 0.449 30.237 29.762 0.044 0.000 1.502 141 H HN 0.270 nan 8.280 nan 0.000 0.630 142 L N 1.262 122.427 121.223 -0.097 0.000 3.193 142 L HA 0.279 4.619 4.340 -0.000 0.000 0.305 142 L C 0.457 177.306 176.870 -0.036 0.000 1.299 142 L CA 0.215 54.956 54.840 -0.164 0.000 0.904 142 L CB 1.508 43.411 42.059 -0.259 0.000 1.331 142 L HN 0.681 nan 8.230 nan 0.000 0.588 143 G N 0.432 109.227 108.800 -0.009 0.000 2.356 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.296 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.296 143 G C 0.184 175.078 174.900 -0.010 0.000 1.022 143 G CA 0.279 45.370 45.100 -0.015 0.000 0.961 143 G HN 0.464 nan 8.290 nan 0.000 0.510 144 c N -1.066 117.545 118.600 0.018 0.000 2.349 144 c HA 0.671 5.241 4.570 -0.000 0.000 0.361 144 c C 0.935 175.020 174.090 -0.009 0.000 1.189 144 c CA -0.753 55.580 56.329 0.007 0.000 2.155 144 c CB 1.713 44.238 42.510 0.024 0.000 2.336 144 c HN 0.460 nan 8.230 nan 0.000 0.540 145 V N 4.115 124.022 119.914 -0.012 0.000 2.364 145 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 145 V C -1.971 174.171 176.094 0.079 0.000 1.036 145 V CA -0.990 61.306 62.300 -0.005 0.000 0.880 145 V CB 0.877 32.692 31.823 -0.014 0.000 0.991 145 V HN 0.780 nan 8.190 nan 0.000 0.460 146 P HA 0.326 nan 4.420 nan 0.000 0.272 146 P C -0.509 177.009 177.300 0.364 0.000 1.254 146 P CA -0.115 63.109 63.100 0.207 0.000 0.795 146 P CB 0.676 32.437 31.700 0.103 0.000 1.022 147 I N -0.450 120.311 120.570 0.318 0.000 2.740 147 I HA 0.417 4.587 4.170 -0.000 0.000 0.303 147 I C 0.897 177.097 176.117 0.139 0.000 1.044 147 I CA -0.752 60.692 61.300 0.240 0.000 1.064 147 I CB 2.124 40.248 38.000 0.207 0.000 1.249 147 I HN 0.282 nan 8.210 nan 0.000 0.433 148 A N 3.351 126.141 122.820 -0.050 0.000 2.044 148 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 148 A C 1.619 179.103 177.584 -0.168 0.000 1.169 148 A CA 0.653 52.529 52.037 -0.268 0.000 0.724 148 A CB -0.581 18.233 19.000 -0.310 0.000 0.840 148 A HN 0.874 nan 8.150 nan 0.000 0.463 149 N N 0.707 119.376 118.700 -0.053 0.000 2.022 149 N HA -0.108 4.632 4.740 -0.000 0.000 0.194 149 N C 1.349 176.849 175.510 -0.017 0.000 1.057 149 N CA 1.441 54.474 53.050 -0.029 0.000 0.849 149 N CB -0.161 38.331 38.487 0.008 0.000 1.044 149 N HN 0.564 nan 8.380 nan 0.000 0.424 150 S N -0.737 114.986 115.700 0.038 0.000 2.652 150 S HA 0.629 5.099 4.470 -0.000 0.000 0.267 150 S C 0.291 174.944 174.600 0.089 0.000 1.201 150 S CA -0.172 58.055 58.200 0.044 0.000 0.996 150 S CB 1.539 64.769 63.200 0.050 0.000 1.054 150 S HN 0.485 nan 8.310 nan 0.000 0.561 151 G N -0.002 108.857 108.800 0.099 0.000 2.414 151 G HA2 0.153 4.112 3.960 -0.000 0.000 0.213 151 G HA3 0.153 4.112 3.960 -0.000 0.000 0.213 151 G C -0.361 174.600 174.900 0.102 0.000 1.444 151 G CA -0.167 45.061 45.100 0.213 0.000 1.076 151 G HN 0.670 nan 8.290 nan 0.000 0.638 152 D N 1.051 121.482 120.400 0.052 0.000 2.158 152 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 152 D C 1.409 177.605 176.300 -0.173 0.000 0.995 152 D CA 1.401 55.285 54.000 -0.192 0.000 0.846 152 D CB 0.000 40.476 40.800 -0.540 0.000 0.941 152 D HN 0.299 nan 8.370 nan 0.000 0.456 153 F N -0.814 119.104 119.950 -0.053 0.000 2.837 153 F HA 0.372 4.899 4.527 -0.000 0.000 0.298 153 F C 1.827 177.629 175.800 0.005 0.000 1.161 153 F CA 0.043 58.037 58.000 -0.010 0.000 1.353 153 F CB 0.608 39.631 39.000 0.038 0.000 0.951 153 F HN 0.020 nan 8.300 nan 0.000 0.508 154 G N 0.221 109.073 108.800 0.087 0.000 2.230 154 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 154 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 154 G C 1.279 176.174 174.900 -0.008 0.000 0.987 154 G CA 0.571 45.683 45.100 0.020 0.000 0.664 154 G HN 0.694 nan 8.290 nan 0.000 0.539 155 G N -0.724 108.124 108.800 0.081 0.000 2.908 155 G HA2 0.495 4.455 3.960 -0.000 0.000 0.188 155 G HA3 0.495 4.455 3.960 -0.000 0.000 0.188 155 G C 0.080 174.847 174.900 -0.221 0.000 1.903 155 G CA 0.258 45.333 45.100 -0.042 0.000 0.883 155 G HN 0.430 nan 8.290 nan 0.000 0.515 156 Y N -2.099 118.348 120.300 0.244 0.000 2.562 156 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 156 Y C -1.279 174.879 175.900 0.430 0.000 1.025 156 Y CA -1.145 57.094 58.100 0.232 0.000 1.082 156 Y CB 2.059 40.583 38.460 0.107 0.000 1.264 156 Y HN 0.393 nan 8.280 nan 0.000 0.478 157 Y N 1.351 121.871 120.300 0.367 0.000 2.331 157 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 157 Y C -1.163 174.863 175.900 0.210 0.000 1.020 157 Y CA -1.778 56.489 58.100 0.278 0.000 1.136 157 Y CB 1.169 39.765 38.460 0.228 0.000 1.157 157 Y HN 0.857 nan 8.280 nan 0.000 0.444 158 C N 10.397 129.503 119.300 -0.323 0.000 2.322 158 C HA 0.379 4.839 4.460 -0.000 0.000 0.343 158 C C -1.133 173.431 174.990 -0.711 0.000 1.190 158 C CA -1.906 56.927 59.018 -0.308 0.000 1.704 158 C CB -0.236 27.498 27.740 -0.010 0.000 2.293 158 C HN 0.780 nan 8.230 nan 0.000 0.523 159 P HA 0.002 nan 4.420 nan 0.000 0.244 159 P C 1.133 178.279 177.300 -0.256 0.000 1.211 159 P CA 0.833 63.701 63.100 -0.387 0.000 0.760 159 P CB -0.176 31.460 31.700 -0.107 0.000 0.961 160 c N -1.425 117.003 118.600 -0.286 0.000 2.505 160 c HA 0.063 4.632 4.570 -0.000 0.000 0.279 160 c C 1.768 175.397 174.090 -0.767 0.000 1.316 160 c CA 0.908 56.968 56.329 -0.449 0.000 1.720 160 c CB -1.566 40.743 42.510 -0.335 0.000 2.050 160 c HN 0.402 nan 8.230 nan 0.000 0.493 161 H N -1.917 117.153 119.070 -0.000 0.000 3.566 161 H HA 0.371 4.927 4.556 -0.000 0.000 0.259 161 H C 1.236 176.550 175.328 -0.023 0.000 1.184 161 H CA 0.721 56.793 56.048 0.039 0.000 1.107 161 H CB 0.363 30.221 29.762 0.160 0.000 1.726 161 H HN 0.415 nan 8.280 nan 0.000 0.743 162 G N 0.331 109.096 108.800 -0.059 0.000 2.953 162 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.201 162 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.201 162 G C 0.164 174.891 174.900 -0.288 0.000 1.501 162 G CA -0.350 44.707 45.100 -0.072 0.000 1.094 162 G HN 0.257 nan 8.290 nan 0.000 0.555 163 S N 2.874 118.471 115.700 -0.171 0.000 4.667 163 S HA -0.069 4.401 4.470 -0.000 0.000 0.551 163 S C 0.014 174.511 174.600 -0.172 0.000 0.855 163 S CA 0.988 59.078 58.200 -0.184 0.000 1.181 163 S CB -0.586 62.618 63.200 0.008 0.000 1.890 163 S HN 0.637 nan 8.310 nan 0.000 0.374 164 H N 2.463 121.510 119.070 -0.038 0.000 2.467 164 H HA 0.391 4.947 4.556 -0.000 0.000 0.326 164 H C -0.511 174.707 175.328 -0.182 0.000 1.094 164 H CA -0.119 56.000 56.048 0.118 0.000 1.253 164 H CB 0.714 30.596 29.762 0.201 0.000 1.439 164 H HN 0.509 nan 8.280 nan 0.000 0.479 165 Y N 1.377 121.837 120.300 0.267 0.000 2.393 165 Y HA 0.097 4.646 4.550 -0.000 0.000 0.341 165 Y C 0.696 176.737 175.900 0.235 0.000 0.988 165 Y CA -1.087 57.129 58.100 0.193 0.000 1.078 165 Y CB 1.090 39.704 38.460 0.257 0.000 1.203 165 Y HN 0.635 nan 8.280 nan 0.000 0.453 166 D N 0.761 121.317 120.400 0.259 0.000 2.325 166 D HA 0.249 4.888 4.640 -0.000 0.000 0.262 166 D C 1.172 177.645 176.300 0.289 0.000 1.263 166 D CA 0.043 54.195 54.000 0.254 0.000 1.020 166 D CB 0.357 41.254 40.800 0.162 0.000 1.117 166 D HN 0.521 nan 8.370 nan 0.000 0.545 167 A N -0.964 121.976 122.820 0.199 0.000 2.067 167 A HA -0.064 4.255 4.320 -0.000 0.000 0.219 167 A C 2.057 179.775 177.584 0.223 0.000 1.158 167 A CA 1.506 53.633 52.037 0.151 0.000 0.661 167 A CB -0.799 18.251 19.000 0.084 0.000 0.801 167 A HN 0.411 nan 8.150 nan 0.000 0.452 168 S N -1.266 114.564 115.700 0.217 0.000 2.575 168 S HA 0.366 4.836 4.470 -0.000 0.000 0.215 168 S C 1.021 175.768 174.600 0.245 0.000 0.966 168 S CA 1.000 59.324 58.200 0.207 0.000 0.911 168 S CB -0.489 62.798 63.200 0.145 0.000 0.780 168 S HN 1.801 nan 8.310 nan 0.000 0.514 169 G N 1.982 110.978 108.800 0.325 0.000 2.341 169 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.278 169 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.278 169 G C -0.364 174.725 174.900 0.314 0.000 1.111 169 G CA -0.309 44.970 45.100 0.298 0.000 0.982 169 G HN 0.528 nan 8.290 nan 0.000 0.502 170 R N -0.720 119.969 120.500 0.315 0.000 2.621 170 R HA 0.561 4.901 4.340 -0.000 0.000 0.292 170 R C 0.078 176.406 176.300 0.047 0.000 0.969 170 R CA -1.224 54.996 56.100 0.199 0.000 0.887 170 R CB 1.793 32.144 30.300 0.085 0.000 1.180 170 R HN 0.288 nan 8.270 nan 0.000 0.450 171 I N 3.180 123.689 120.570 -0.100 0.000 2.668 171 I HA -0.051 4.119 4.170 -0.000 0.000 0.285 171 I C 0.590 176.490 176.117 -0.361 0.000 1.168 171 I CA 0.671 61.687 61.300 -0.475 0.000 1.424 171 I CB 0.258 38.042 38.000 -0.359 0.000 1.377 171 I HN 0.607 nan 8.210 nan 0.000 0.560 172 R N 5.620 125.835 120.500 -0.475 0.000 1.933 172 R HA 0.251 4.591 4.340 -0.000 0.000 0.167 172 R C 0.028 176.153 176.300 -0.292 0.000 1.823 172 R CA -0.040 55.723 56.100 -0.562 0.000 1.418 172 R CB -0.598 28.816 30.300 -1.477 0.000 1.174 172 R HN 0.519 nan 8.270 nan 0.000 0.476 173 K N 1.029 121.342 120.400 -0.144 0.000 2.292 173 K HA 0.448 4.768 4.320 -0.000 0.000 0.270 173 K C -0.878 175.778 176.600 0.092 0.000 1.062 173 K CA -0.019 56.330 56.287 0.104 0.000 0.916 173 K CB 0.866 33.569 32.500 0.339 0.000 1.166 173 K HN 0.498 nan 8.250 nan 0.000 0.458 174 G N 3.301 112.085 108.800 -0.026 0.000 2.325 174 G HA2 0.084 4.044 3.960 -0.000 0.000 0.297 174 G HA3 0.084 4.044 3.960 -0.000 0.000 0.297 174 G C -2.594 172.216 174.900 -0.149 0.000 1.448 174 G CA -0.864 44.181 45.100 -0.092 0.000 0.838 174 G HN 0.391 nan 8.290 nan 0.000 0.579 175 P HA 0.247 nan 4.420 nan 0.000 0.235 175 P C 0.967 178.056 177.300 -0.351 0.000 1.177 175 P CA 0.991 63.880 63.100 -0.351 0.000 0.785 175 P CB 0.316 31.666 31.700 -0.584 0.000 0.885 176 A N 3.081 125.728 122.820 -0.289 0.000 2.522 176 A HA 0.201 4.521 4.320 -0.000 0.000 0.256 176 A C -0.844 176.751 177.584 0.017 0.000 1.086 176 A CA -0.861 51.150 52.037 -0.043 0.000 0.763 176 A CB -0.338 18.720 19.000 0.096 0.000 1.024 176 A HN 0.138 nan 8.150 nan 0.000 0.502 177 P HA -0.139 nan 4.420 nan 0.000 0.205 177 P C 0.392 177.817 177.300 0.207 0.000 1.203 177 P CA 1.118 64.319 63.100 0.168 0.000 0.926 177 P CB -0.168 31.707 31.700 0.291 0.000 0.767 178 Y N 0.194 120.524 120.300 0.049 0.000 2.183 178 Y HA 0.106 4.656 4.550 -0.000 0.000 0.380 178 Y C 1.626 177.590 175.900 0.107 0.000 1.308 178 Y CA -0.136 58.002 58.100 0.064 0.000 1.813 178 Y CB -0.662 37.838 38.460 0.066 0.000 1.584 178 Y HN 0.009 nan 8.280 nan 0.000 0.665 179 N N 0.247 119.127 118.700 0.300 0.000 2.417 179 N HA 0.292 5.031 4.740 -0.000 0.000 0.300 179 N C -0.999 174.671 175.510 0.267 0.000 1.102 179 N CA -0.714 52.510 53.050 0.290 0.000 0.886 179 N CB 1.248 39.854 38.487 0.197 0.000 1.203 179 N HN 0.433 nan 8.380 nan 0.000 0.496 180 L N 0.772 122.136 121.223 0.235 0.000 2.693 180 L HA -0.121 4.219 4.340 -0.000 0.000 0.292 180 L C 1.407 178.322 176.870 0.075 0.000 1.243 180 L CA 0.719 55.583 54.840 0.040 0.000 0.903 180 L CB -0.049 41.917 42.059 -0.155 0.000 1.160 180 L HN 0.472 nan 8.230 nan 0.000 0.496 181 E N 2.829 123.063 120.200 0.057 0.000 2.413 181 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 181 E C -1.067 175.574 176.600 0.069 0.000 1.015 181 E CA -0.469 55.973 56.400 0.070 0.000 0.916 181 E CB 0.998 30.728 29.700 0.051 0.000 0.947 181 E HN 0.336 nan 8.360 nan 0.000 0.440 182 V N 7.620 127.581 119.914 0.078 0.000 2.313 182 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 182 V C -1.736 174.356 176.094 -0.003 0.000 1.017 182 V CA -1.380 60.971 62.300 0.085 0.000 0.823 182 V CB 0.813 32.720 31.823 0.140 0.000 1.010 182 V HN 0.714 nan 8.190 nan 0.000 0.443 183 P HA 0.217 nan 4.420 nan 0.000 0.274 183 P C 0.056 177.090 177.300 -0.443 0.000 1.246 183 P CA -0.188 62.839 63.100 -0.122 0.000 0.795 183 P CB 0.626 32.259 31.700 -0.112 0.000 1.006 184 T N 1.711 116.044 114.554 -0.368 0.000 2.900 184 T HA 0.324 4.674 4.350 -0.000 0.000 0.307 184 T C -0.027 174.362 174.700 -0.519 0.000 1.065 184 T CA 0.744 62.528 62.100 -0.527 0.000 1.105 184 T CB -0.240 68.504 68.868 -0.207 0.000 0.979 184 T HN 0.480 nan 8.240 nan 0.000 0.544 185 Y N -1.769 118.473 120.300 -0.096 0.000 2.958 185 Y HA 0.662 5.212 4.550 -0.000 0.000 0.315 185 Y C -0.913 174.901 175.900 -0.143 0.000 1.541 185 Y CA -1.649 56.342 58.100 -0.182 0.000 1.087 185 Y CB 0.852 39.153 38.460 -0.265 0.000 1.593 185 Y HN 0.699 nan 8.280 nan 0.000 0.446 186 Q N -0.472 119.340 119.800 0.020 0.000 2.647 186 Q HA 0.524 4.864 4.340 -0.000 0.000 0.283 186 Q C -2.329 173.494 176.000 -0.295 0.000 0.943 186 Q CA -0.688 55.104 55.803 -0.020 0.000 0.813 186 Q CB 2.010 30.744 28.738 -0.008 0.000 1.477 186 Q HN 0.680 nan 8.270 nan 0.000 0.393 187 F N 0.499 120.433 119.950 -0.026 0.000 2.841 187 F HA 0.279 4.806 4.527 -0.000 0.000 0.358 187 F C 0.140 175.919 175.800 -0.035 0.000 1.261 187 F CA -0.369 57.598 58.000 -0.055 0.000 1.233 187 F CB 1.777 40.742 39.000 -0.059 0.000 1.008 187 F HN 0.382 nan 8.300 nan 0.000 0.507 188 V N 1.430 121.396 119.914 0.086 0.000 2.670 188 V HA 0.402 4.522 4.120 -0.000 0.000 0.344 188 V C 0.797 176.912 176.094 0.035 0.000 1.648 188 V CA 0.344 62.679 62.300 0.058 0.000 1.673 188 V CB -0.958 30.883 31.823 0.030 0.000 1.382 188 V HN 0.549 nan 8.190 nan 0.000 0.503 189 G N 0.120 108.956 108.800 0.060 0.000 2.482 189 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.201 189 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.201 189 G C -0.035 174.898 174.900 0.055 0.000 3.137 189 G CA -0.473 44.648 45.100 0.035 0.000 0.798 189 G HN 0.256 nan 8.290 nan 0.000 0.493 190 D N 1.761 122.220 120.400 0.100 0.000 2.355 190 D HA -0.209 4.431 4.640 -0.000 0.000 0.192 190 D C 1.983 178.326 176.300 0.073 0.000 1.014 190 D CA 2.233 56.316 54.000 0.139 0.000 0.862 190 D CB 0.050 40.914 40.800 0.106 0.000 0.986 190 D HN 0.662 nan 8.370 nan 0.000 0.456 191 D N 0.218 120.640 120.400 0.037 0.000 2.417 191 D HA -0.086 4.554 4.640 -0.000 0.000 0.240 191 D C 0.401 176.661 176.300 -0.066 0.000 1.062 191 D CA 0.375 54.375 54.000 0.000 0.000 0.959 191 D CB -0.558 40.249 40.800 0.012 0.000 0.877 191 D HN 0.269 nan 8.370 nan 0.000 0.528 192 L N -0.437 120.730 121.223 -0.093 0.000 2.565 192 L HA 0.364 4.704 4.340 -0.000 0.000 0.261 192 L C -1.378 175.342 176.870 -0.250 0.000 0.932 192 L CA -1.050 53.690 54.840 -0.166 0.000 0.878 192 L CB 2.693 44.681 42.059 -0.119 0.000 1.333 192 L HN -0.182 nan 8.230 nan 0.000 0.409 193 V N 4.162 123.853 119.914 -0.371 0.000 2.604 193 V HA 0.627 4.746 4.120 -0.000 0.000 0.305 193 V C -0.953 174.899 176.094 -0.405 0.000 1.043 193 V CA -0.309 61.678 62.300 -0.522 0.000 0.888 193 V CB 2.379 33.760 31.823 -0.736 0.000 0.995 193 V HN 0.419 nan 8.190 nan 0.000 0.429 194 V N 7.481 127.186 119.914 -0.348 0.000 2.289 194 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 194 V C -0.009 175.938 176.094 -0.244 0.000 1.026 194 V CA -0.516 61.632 62.300 -0.254 0.000 0.807 194 V CB 1.379 33.106 31.823 -0.160 0.000 1.044 194 V HN 0.696 nan 8.190 nan 0.000 0.443 195 V N 4.155 123.861 119.914 -0.346 0.000 2.715 195 V HA 0.793 4.913 4.120 -0.000 0.000 0.299 195 V C 1.021 176.938 176.094 -0.295 0.000 1.054 195 V CA 1.058 63.095 62.300 -0.439 0.000 1.077 195 V CB 0.563 31.878 31.823 -0.847 0.000 0.972 195 V HN 1.186 nan 8.190 nan 0.000 0.484 196 G N 0.000 108.731 108.800 -0.114 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.250 45.100 0.250 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925