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 2z3j_1_C DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGKCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PSGYV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 S N 0.206 115.906 115.700 -0.000 0.000 2.608 4 S HA 0.094 4.564 4.470 -0.000 0.000 0.261 4 S C 0.770 175.368 174.600 -0.003 0.000 1.314 4 S CA 0.073 58.272 58.200 -0.001 0.000 0.992 4 S CB 1.429 64.628 63.200 -0.001 0.000 0.935 4 S HN 0.851 nan 8.310 nan 0.000 0.564 5 Q N 0.818 120.615 119.800 -0.004 0.000 2.077 5 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 5 Q C 2.100 178.095 176.000 -0.009 0.000 0.989 5 Q CA 2.031 57.830 55.803 -0.006 0.000 0.853 5 Q CB -0.297 28.436 28.738 -0.007 0.000 0.907 5 Q HN 0.925 nan 8.270 nan 0.000 0.418 6 E N 0.289 120.483 120.200 -0.009 0.000 2.150 6 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 6 E C 1.435 178.029 176.600 -0.010 0.000 0.985 6 E CA 1.418 57.810 56.400 -0.012 0.000 0.814 6 E CB -0.228 29.464 29.700 -0.012 0.000 0.752 6 E HN 0.546 nan 8.360 nan 0.000 0.466 7 E N 1.068 121.264 120.200 -0.006 0.000 2.051 7 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 7 E C 2.311 178.909 176.600 -0.003 0.000 0.991 7 E CA 1.518 57.916 56.400 -0.003 0.000 0.799 7 E CB -0.036 29.664 29.700 -0.000 0.000 0.748 7 E HN 0.196 nan 8.360 nan 0.000 0.449 8 S N 0.320 116.017 115.700 -0.004 0.000 2.383 8 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 8 S C 2.106 176.702 174.600 -0.007 0.000 1.030 8 S CA 1.498 59.696 58.200 -0.004 0.000 1.002 8 S CB -0.359 62.839 63.200 -0.004 0.000 0.829 8 S HN 0.295 nan 8.310 nan 0.000 0.467 9 T N 2.742 117.290 114.554 -0.010 0.000 2.746 9 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 9 T C 1.745 176.435 174.700 -0.015 0.000 1.039 9 T CA 0.915 63.006 62.100 -0.015 0.000 1.142 9 T CB -0.395 68.460 68.868 -0.020 0.000 0.866 9 T HN 0.255 nan 8.240 nan 0.000 0.444 10 L N 0.260 121.475 121.223 -0.013 0.000 2.017 10 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 10 L C 2.445 179.312 176.870 -0.004 0.000 1.073 10 L CA 1.256 56.090 54.840 -0.010 0.000 0.745 10 L CB -0.601 41.455 42.059 -0.006 0.000 0.894 10 L HN 0.267 nan 8.230 nan 0.000 0.432 11 I N -0.165 120.404 120.570 -0.001 0.000 2.163 11 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 11 I C 2.611 178.729 176.117 0.000 0.000 1.085 11 I CA 1.452 62.753 61.300 0.002 0.000 1.347 11 I CB -0.222 37.780 38.000 0.002 0.000 1.044 11 I HN 0.272 nan 8.210 nan 0.000 0.408 12 E N 0.939 121.136 120.200 -0.004 0.000 2.077 12 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 12 E C 2.343 178.939 176.600 -0.006 0.000 0.989 12 E CA 1.271 57.668 56.400 -0.005 0.000 0.800 12 E CB 0.058 29.753 29.700 -0.008 0.000 0.746 12 E HN 0.180 nan 8.360 nan 0.000 0.452 13 R N 0.003 120.497 120.500 -0.010 0.000 2.075 13 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 13 R C 2.287 178.584 176.300 -0.004 0.000 1.126 13 R CA 1.217 57.309 56.100 -0.013 0.000 0.963 13 R CB -0.942 29.344 30.300 -0.024 0.000 0.858 13 R HN 0.297 nan 8.270 nan 0.000 0.435 14 A N 0.542 123.364 122.820 0.002 0.000 1.902 14 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 14 A C 2.282 179.873 177.584 0.012 0.000 1.181 14 A CA 2.032 54.076 52.037 0.011 0.000 0.623 14 A CB -0.826 18.183 19.000 0.015 0.000 0.818 14 A HN 0.309 nan 8.150 nan 0.000 0.443 15 T N 0.424 114.983 114.554 0.009 0.000 2.708 15 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 15 T C 2.222 176.927 174.700 0.008 0.000 1.037 15 T CA 1.661 63.767 62.100 0.009 0.000 1.146 15 T CB -0.492 68.380 68.868 0.007 0.000 0.865 15 T HN 0.599 nan 8.240 nan 0.000 0.435 16 A N 1.323 124.146 122.820 0.003 0.000 1.933 16 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 16 A C 2.554 180.140 177.584 0.004 0.000 1.175 16 A CA 2.081 54.119 52.037 0.002 0.000 0.628 16 A CB -1.265 17.733 19.000 -0.004 0.000 0.814 16 A HN 0.481 nan 8.150 nan 0.000 0.444 17 T N -0.019 114.537 114.554 0.005 0.000 2.674 17 T HA -0.149 4.200 4.350 -0.000 0.000 0.265 17 T C 1.838 176.546 174.700 0.013 0.000 1.039 17 T CA 1.648 63.752 62.100 0.007 0.000 1.150 17 T CB -0.331 68.542 68.868 0.009 0.000 0.864 17 T HN 0.354 nan 8.240 nan 0.000 0.427 18 I N 2.039 122.620 120.570 0.020 0.000 2.315 18 I HA -0.066 4.104 4.170 -0.000 0.000 0.248 18 I C 1.617 177.750 176.117 0.026 0.000 1.117 18 I CA 1.158 62.475 61.300 0.029 0.000 1.404 18 I CB -0.478 37.543 38.000 0.035 0.000 1.071 18 I HN 0.062 nan 8.210 nan 0.000 0.419 19 N N -0.004 118.707 118.700 0.018 0.000 2.459 19 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 19 N C 1.852 177.369 175.510 0.013 0.000 1.046 19 N CA 1.179 54.238 53.050 0.015 0.000 0.904 19 N CB -0.337 38.157 38.487 0.011 0.000 0.964 19 N HN 0.527 nan 8.380 nan 0.000 0.444 20 S N -0.129 115.578 115.700 0.011 0.000 2.593 20 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 20 S C 0.810 175.415 174.600 0.009 0.000 0.966 20 S CA -0.523 57.682 58.200 0.007 0.000 0.914 20 S CB -0.481 62.720 63.200 0.002 0.000 0.776 20 S HN 0.349 nan 8.310 nan 0.000 0.523 21 I N -1.569 119.011 120.570 0.016 0.000 2.750 21 I HA 0.689 4.859 4.170 -0.000 0.000 0.308 21 I C -2.994 173.145 176.117 0.036 0.000 1.016 21 I CA -3.045 58.268 61.300 0.022 0.000 1.098 21 I CB 0.714 38.725 38.000 0.019 0.000 1.279 21 I HN -0.243 nan 8.210 nan 0.000 0.454 22 P HA 0.123 nan 4.420 nan 0.000 0.265 22 P C -0.358 176.979 177.300 0.061 0.000 1.187 22 P CA -0.070 63.059 63.100 0.048 0.000 0.766 22 P CB 0.232 31.965 31.700 0.056 0.000 0.820 23 I N 1.838 122.434 120.570 0.043 0.000 2.683 23 I HA 0.055 4.225 4.170 -0.000 0.000 0.286 23 I C 0.905 177.047 176.117 0.042 0.000 1.175 23 I CA 1.100 62.423 61.300 0.038 0.000 1.429 23 I CB -0.270 37.742 38.000 0.020 0.000 1.371 23 I HN 0.328 nan 8.210 nan 0.000 0.569 24 S N 4.969 120.694 115.700 0.042 0.000 2.533 24 S HA 0.319 4.789 4.470 -0.000 0.000 0.271 24 S C 0.440 175.018 174.600 -0.037 0.000 1.143 24 S CA -0.649 57.563 58.200 0.020 0.000 0.891 24 S CB 1.525 64.784 63.200 0.097 0.000 1.105 24 S HN 0.638 nan 8.310 nan 0.000 0.468 25 E N 1.489 121.631 120.200 -0.096 0.000 2.371 25 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 25 E C 0.214 176.681 176.600 -0.221 0.000 1.012 25 E CA 0.538 56.843 56.400 -0.159 0.000 0.860 25 E CB 0.154 29.750 29.700 -0.174 0.000 0.811 25 E HN 0.576 nan 8.360 nan 0.000 0.502 26 D N -0.466 119.769 120.400 -0.276 0.000 2.240 26 D HA -0.032 4.608 4.640 -0.000 0.000 0.206 26 D C -0.098 175.948 176.300 -0.422 0.000 0.963 26 D CA 0.863 54.605 54.000 -0.431 0.000 0.863 26 D CB 0.304 40.614 40.800 -0.817 0.000 0.973 26 D HN 0.227 nan 8.370 nan 0.000 0.501 27 Y N 0.181 120.519 120.300 0.064 0.000 2.681 27 Y HA 0.235 4.785 4.550 0.000 0.000 0.347 27 Y C 0.694 176.617 175.900 0.039 0.000 1.029 27 Y CA -0.619 57.516 58.100 0.058 0.000 1.279 27 Y CB 1.250 39.738 38.460 0.046 0.000 1.096 27 Y HN -0.180 nan 8.280 nan 0.000 0.580 28 S N -0.603 115.186 115.700 0.148 0.000 2.666 28 S HA 0.363 4.833 4.470 -0.000 0.000 0.239 28 S C -0.236 174.409 174.600 0.076 0.000 1.031 28 S CA -0.186 58.063 58.200 0.082 0.000 1.015 28 S CB 0.397 63.615 63.200 0.029 0.000 0.981 28 S HN 0.154 nan 8.310 nan 0.000 0.547 29 V N 1.464 121.435 119.914 0.094 0.000 2.760 29 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 29 V C -0.268 175.871 176.094 0.074 0.000 1.077 29 V CA -0.566 61.779 62.300 0.074 0.000 0.910 29 V CB 1.496 33.363 31.823 0.072 0.000 1.008 29 V HN 0.512 nan 8.190 nan 0.000 0.424 30 A N 2.458 125.311 122.820 0.055 0.000 2.330 30 A HA 0.963 5.283 4.320 -0.000 0.000 0.329 30 A C -0.309 177.300 177.584 0.042 0.000 1.135 30 A CA -0.511 51.555 52.037 0.047 0.000 0.817 30 A CB 1.971 20.993 19.000 0.036 0.000 1.269 30 A HN 0.909 nan 8.150 nan 0.000 0.469 31 S N -0.774 114.951 115.700 0.041 0.000 2.599 31 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 31 S C -0.849 173.774 174.600 0.038 0.000 1.105 31 S CA 0.148 58.371 58.200 0.038 0.000 0.899 31 S CB 1.654 64.879 63.200 0.042 0.000 1.100 31 S HN 2.119 nan 8.310 nan 0.000 0.482 32 A N 1.557 124.397 122.820 0.033 0.000 2.422 32 A HA 0.928 5.248 4.320 -0.000 0.000 0.302 32 A C -0.680 176.924 177.584 0.033 0.000 1.041 32 A CA -0.333 51.724 52.037 0.033 0.000 0.708 32 A CB 1.406 20.413 19.000 0.012 0.000 1.257 32 A HN 1.465 nan 8.150 nan 0.000 0.414 33 A N 1.083 123.937 122.820 0.056 0.000 2.435 33 A HA 0.766 5.086 4.320 -0.000 0.000 0.304 33 A C -1.289 176.329 177.584 0.058 0.000 1.064 33 A CA -0.507 51.558 52.037 0.046 0.000 0.727 33 A CB 1.334 20.355 19.000 0.036 0.000 1.284 33 A HN 1.826 nan 8.150 nan 0.000 0.415 34 L N 2.018 123.255 121.223 0.023 0.000 2.295 34 L HA 0.705 5.045 4.340 -0.000 0.000 0.285 34 L C 0.418 177.312 176.870 0.040 0.000 1.035 34 L CA 0.164 55.012 54.840 0.014 0.000 0.806 34 L CB 1.610 43.665 42.059 -0.008 0.000 1.214 34 L HN 0.806 nan 8.230 nan 0.000 0.426 35 S N 1.762 117.510 115.700 0.080 0.000 2.617 35 S HA 0.357 4.827 4.470 -0.000 0.000 0.283 35 S C 1.088 175.721 174.600 0.054 0.000 1.189 35 S CA -0.067 58.192 58.200 0.098 0.000 1.036 35 S CB 1.291 64.627 63.200 0.228 0.000 1.014 35 S HN 0.836 nan 8.310 nan 0.000 0.522 36 S N 0.244 115.972 115.700 0.048 0.000 2.442 36 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 36 S C 0.954 175.577 174.600 0.037 0.000 1.007 36 S CA 1.111 59.333 58.200 0.036 0.000 0.965 36 S CB -0.825 62.398 63.200 0.037 0.000 0.773 36 S HN 0.915 nan 8.310 nan 0.000 0.504 37 D N 0.552 120.985 120.400 0.054 0.000 2.325 37 D HA 0.286 4.926 4.640 -0.000 0.000 0.225 37 D C 1.079 177.400 176.300 0.034 0.000 1.096 37 D CA 0.272 54.301 54.000 0.048 0.000 0.844 37 D CB -0.623 40.214 40.800 0.061 0.000 0.925 37 D HN 0.570 nan 8.370 nan 0.000 0.513 38 G N 0.332 109.144 108.800 0.019 0.000 2.255 38 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.239 38 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.239 38 G C -0.136 174.735 174.900 -0.049 0.000 1.083 38 G CA -0.303 44.790 45.100 -0.011 0.000 0.826 38 G HN 0.479 nan 8.290 nan 0.000 0.493 39 R N -1.322 119.134 120.500 -0.074 0.000 2.836 39 R HA 0.805 5.145 4.340 -0.000 0.000 0.269 39 R C -0.579 175.505 176.300 -0.360 0.000 1.010 39 R CA -0.989 54.961 56.100 -0.249 0.000 0.930 39 R CB 1.819 31.947 30.300 -0.286 0.000 1.218 39 R HN 0.181 nan 8.270 nan 0.000 0.473 40 I N 1.770 121.992 120.570 -0.580 0.000 2.533 40 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 40 I C -1.237 174.453 176.117 -0.713 0.000 1.056 40 I CA -0.579 60.457 61.300 -0.439 0.000 1.057 40 I CB 1.637 39.508 38.000 -0.215 0.000 1.240 40 I HN 0.362 nan 8.210 nan 0.000 0.423 41 F N 3.171 123.108 119.950 -0.021 0.000 2.520 41 F HA 0.590 5.117 4.527 -0.000 0.000 0.322 41 F C 0.560 176.350 175.800 -0.016 0.000 1.103 41 F CA -0.575 57.414 58.000 -0.018 0.000 0.926 41 F CB 2.295 41.284 39.000 -0.019 0.000 1.154 41 F HN 0.363 nan 8.300 nan 0.000 0.453 42 T N -0.661 113.981 114.554 0.146 0.000 2.910 42 T HA 0.992 5.342 4.350 -0.000 0.000 0.287 42 T C -0.315 174.434 174.700 0.081 0.000 1.050 42 T CA -0.894 61.254 62.100 0.081 0.000 1.011 42 T CB 2.007 70.895 68.868 0.034 0.000 1.195 42 T HN 1.031 nan 8.240 nan 0.000 0.540 43 G N -0.646 108.186 108.800 0.052 0.000 2.466 43 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 43 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 43 G C -1.193 173.729 174.900 0.036 0.000 1.460 43 G CA -0.199 44.924 45.100 0.039 0.000 0.791 43 G HN 1.650 nan 8.290 nan 0.000 0.505 44 V N -1.255 118.678 119.914 0.031 0.000 3.001 44 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 44 V C 0.092 176.246 176.094 0.100 0.000 1.099 44 V CA -1.083 61.255 62.300 0.062 0.000 0.989 44 V CB 1.835 33.691 31.823 0.055 0.000 1.040 44 V HN 1.153 nan 8.190 nan 0.000 0.434 45 N N 1.226 120.014 118.700 0.147 0.000 2.354 45 N HA 0.265 5.005 4.740 -0.000 0.000 0.246 45 N C -0.683 174.994 175.510 0.278 0.000 1.285 45 N CA -0.226 52.926 53.050 0.170 0.000 0.925 45 N CB 1.613 40.195 38.487 0.159 0.000 1.174 45 N HN 0.667 nan 8.380 nan 0.000 0.478 46 V N 1.509 121.558 119.914 0.223 0.000 2.340 46 V HA 0.116 4.236 4.120 -0.000 0.000 0.277 46 V C -0.906 175.284 176.094 0.160 0.000 1.017 46 V CA -0.834 61.624 62.300 0.263 0.000 0.820 46 V CB -0.283 31.659 31.823 0.198 0.000 1.028 46 V HN 0.649 nan 8.190 nan 0.000 0.436 47 Y N 4.978 125.302 120.300 0.040 0.000 2.465 47 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 47 Y C 0.144 176.098 175.900 0.089 0.000 1.102 47 Y CA 0.695 58.812 58.100 0.029 0.000 1.358 47 Y CB 0.099 38.542 38.460 -0.028 0.000 1.213 47 Y HN 0.691 nan 8.280 nan 0.000 0.525 48 H N 6.988 125.683 119.070 -0.624 0.000 3.085 48 H HA 0.038 4.594 4.556 -0.000 0.000 0.356 48 H C -0.063 174.968 175.328 -0.494 0.000 1.178 48 H CA -0.526 55.274 56.048 -0.413 0.000 1.214 48 H CB 0.817 30.420 29.762 -0.265 0.000 1.881 48 H HN 0.725 nan 8.280 nan 0.000 0.538 49 F N 2.158 121.716 119.950 -0.654 0.000 2.333 49 F HA -0.107 4.420 4.527 0.000 0.000 0.300 49 F C 1.867 177.587 175.800 -0.134 0.000 1.083 49 F CA 1.309 59.100 58.000 -0.348 0.000 1.395 49 F CB -0.577 38.262 39.000 -0.269 0.000 1.056 49 F HN 0.390 nan 8.300 nan 0.000 0.529 50 T N -2.569 111.595 114.554 -0.651 0.000 3.160 50 T HA 0.364 4.714 4.350 -0.000 0.000 0.257 50 T C 1.357 175.962 174.700 -0.159 0.000 1.147 50 T CA 0.384 62.270 62.100 -0.357 0.000 1.064 50 T CB -0.634 68.021 68.868 -0.355 0.000 0.949 50 T HN 1.121 nan 8.240 nan 0.000 0.526 51 G N 0.409 109.121 108.800 -0.146 0.000 2.580 51 G HA2 0.141 4.101 3.960 -0.000 0.000 0.204 51 G HA3 0.141 4.101 3.960 -0.000 0.000 0.204 51 G C 0.197 175.035 174.900 -0.102 0.000 1.107 51 G CA -0.520 44.513 45.100 -0.112 0.000 0.881 51 G HN 0.858 nan 8.290 nan 0.000 0.497 52 G N 0.668 109.400 108.800 -0.114 0.000 2.491 52 G HA2 0.545 4.505 3.960 -0.000 0.000 0.238 52 G HA3 0.545 4.505 3.960 -0.000 0.000 0.238 52 G C -1.196 173.679 174.900 -0.042 0.000 1.277 52 G CA -0.289 44.771 45.100 -0.067 0.000 0.851 52 G HN 0.365 nan 8.290 nan 0.000 0.573 53 P HA 0.169 nan 4.420 nan 0.000 0.271 53 P C 0.315 177.637 177.300 0.037 0.000 1.216 53 P CA -0.477 62.628 63.100 0.009 0.000 0.776 53 P CB 0.737 32.445 31.700 0.014 0.000 0.881 54 C N 1.962 121.284 119.300 0.037 0.000 2.727 54 C HA 0.192 4.652 4.460 -0.000 0.000 0.401 54 C C 2.544 177.570 174.990 0.060 0.000 1.294 54 C CA 0.586 59.638 59.018 0.057 0.000 2.134 54 C CB -0.456 27.314 27.740 0.050 0.000 2.724 54 C HN 0.765 nan 8.230 nan 0.000 0.677 55 A N 1.178 124.040 122.820 0.070 0.000 1.927 55 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 55 A C 1.916 179.530 177.584 0.050 0.000 1.185 55 A CA 2.269 54.345 52.037 0.064 0.000 0.639 55 A CB -0.617 18.422 19.000 0.065 0.000 0.820 55 A HN 0.950 nan 8.150 nan 0.000 0.451 56 E N 0.073 120.301 120.200 0.047 0.000 2.097 56 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 56 E C 1.916 178.539 176.600 0.039 0.000 1.000 56 E CA 1.450 57.875 56.400 0.042 0.000 0.804 56 E CB -0.354 29.370 29.700 0.041 0.000 0.740 56 E HN 0.676 nan 8.360 nan 0.000 0.454 57 L N -0.100 121.145 121.223 0.037 0.000 2.109 57 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 57 L C 2.273 179.156 176.870 0.022 0.000 1.086 57 L CA 0.553 55.411 54.840 0.030 0.000 0.760 57 L CB -0.465 41.607 42.059 0.023 0.000 0.910 57 L HN 0.079 nan 8.230 nan 0.000 0.437 58 V N -0.385 119.545 119.914 0.027 0.000 2.332 58 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 58 V C 2.519 178.623 176.094 0.018 0.000 1.055 58 V CA 1.487 63.800 62.300 0.021 0.000 1.038 58 V CB -0.314 31.528 31.823 0.031 0.000 0.651 58 V HN 0.188 nan 8.190 nan 0.000 0.450 59 V N -0.524 119.409 119.914 0.031 0.000 2.287 59 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 59 V C 2.388 178.478 176.094 -0.006 0.000 1.053 59 V CA 1.918 64.242 62.300 0.039 0.000 1.027 59 V CB -0.563 31.294 31.823 0.057 0.000 0.646 59 V HN 0.394 nan 8.190 nan 0.000 0.447 60 L N 0.870 122.096 121.223 0.004 0.000 2.042 60 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 60 L C 2.522 179.373 176.870 -0.032 0.000 1.076 60 L CA 2.384 57.230 54.840 0.011 0.000 0.749 60 L CB -1.465 40.636 42.059 0.069 0.000 0.893 60 L HN 0.371 nan 8.230 nan 0.000 0.432 61 G N -2.485 106.296 108.800 -0.032 0.000 2.422 61 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 61 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 61 G C 1.552 176.397 174.900 -0.091 0.000 1.140 61 G CA 1.126 46.196 45.100 -0.050 0.000 0.775 61 G HN 0.372 nan 8.290 nan 0.000 0.545 62 T N 1.553 116.047 114.554 -0.101 0.000 2.737 62 T HA 0.076 4.426 4.350 -0.000 0.000 0.265 62 T C 2.851 177.309 174.700 -0.404 0.000 1.038 62 T CA 1.342 63.364 62.100 -0.130 0.000 1.144 62 T CB -0.317 68.547 68.868 -0.007 0.000 0.866 62 T HN 0.339 nan 8.240 nan 0.000 0.434 63 A N 1.567 124.025 122.820 -0.603 0.000 1.877 63 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 63 A C 2.639 179.900 177.584 -0.538 0.000 1.186 63 A CA 1.900 53.299 52.037 -1.064 0.000 0.620 63 A CB -1.146 17.462 19.000 -0.652 0.000 0.822 63 A HN 0.500 nan 8.150 nan 0.000 0.443 64 A N -0.177 122.487 122.820 -0.260 0.000 1.902 64 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 64 A C 2.471 179.976 177.584 -0.131 0.000 1.181 64 A CA 2.019 53.972 52.037 -0.140 0.000 0.623 64 A CB -0.998 17.956 19.000 -0.075 0.000 0.818 64 A HN 1.130 nan 8.150 nan 0.000 0.443 65 A N -0.545 122.191 122.820 -0.139 0.000 2.019 65 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 65 A C 2.102 179.639 177.584 -0.078 0.000 1.164 65 A CA 1.773 53.757 52.037 -0.088 0.000 0.644 65 A CB -0.589 18.370 19.000 -0.068 0.000 0.805 65 A HN 1.118 nan 8.150 nan 0.000 0.449 66 A N -1.855 120.880 122.820 -0.141 0.000 2.345 66 A HA 0.554 4.874 4.320 -0.000 0.000 0.225 66 A C 1.297 178.861 177.584 -0.033 0.000 1.243 66 A CA 0.956 52.959 52.037 -0.056 0.000 0.875 66 A CB -0.873 18.124 19.000 -0.004 0.000 0.929 66 A HN 1.937 nan 8.150 nan 0.000 0.502 67 A N -1.402 121.379 122.820 -0.065 0.000 2.745 67 A HA -0.002 4.318 4.320 -0.000 0.000 0.296 67 A C 0.774 178.351 177.584 -0.011 0.000 1.500 67 A CA 0.852 52.870 52.037 -0.031 0.000 0.766 67 A CB -2.077 16.921 19.000 -0.003 0.000 1.030 67 A HN 2.026 nan 8.150 nan 0.000 0.489 68 A N 0.336 123.117 122.820 -0.065 0.000 2.650 68 A HA 0.608 4.928 4.320 -0.000 0.000 0.320 68 A C 1.614 179.207 177.584 0.015 0.000 1.466 68 A CA 0.879 52.917 52.037 0.003 0.000 1.099 68 A CB -0.567 18.421 19.000 -0.020 0.000 1.136 68 A HN 1.951 nan 8.150 nan 0.000 0.532 69 G N 2.168 110.998 108.800 0.051 0.000 2.950 69 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.190 69 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.190 69 G C 0.499 175.502 174.900 0.172 0.000 1.458 69 G CA 0.389 45.541 45.100 0.086 0.000 0.800 69 G HN 0.664 nan 8.290 nan 0.000 0.685 70 N N 1.063 119.843 118.700 0.135 0.000 2.442 70 N HA 0.282 5.022 4.740 -0.000 0.000 0.265 70 N C -0.298 175.226 175.510 0.023 0.000 1.138 70 N CA 0.137 53.280 53.050 0.154 0.000 0.956 70 N CB 1.108 39.657 38.487 0.104 0.000 1.067 70 N HN 0.189 nan 8.380 nan 0.000 0.474 71 L N 1.393 122.502 121.223 -0.191 0.000 2.307 71 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 71 L C 1.597 178.393 176.870 -0.124 0.000 1.051 71 L CA -0.333 54.350 54.840 -0.262 0.000 0.804 71 L CB 1.292 43.004 42.059 -0.578 0.000 1.197 71 L HN 0.623 nan 8.230 nan 0.000 0.431 72 T N -2.596 111.927 114.554 -0.052 0.000 2.969 72 T HA 0.116 4.466 4.350 -0.000 0.000 0.250 72 T C 0.292 174.985 174.700 -0.011 0.000 1.021 72 T CA -0.200 61.892 62.100 -0.014 0.000 1.003 72 T CB 0.296 69.165 68.868 0.002 0.000 1.040 72 T HN 0.510 nan 8.240 nan 0.000 0.492 73 C N 0.376 119.665 119.300 -0.018 0.000 2.985 73 C HA 0.847 5.307 4.460 -0.000 0.000 0.314 73 C C -1.591 173.392 174.990 -0.010 0.000 1.215 73 C CA -1.095 57.918 59.018 -0.008 0.000 1.414 73 C CB 0.959 28.698 27.740 -0.003 0.000 1.842 73 C HN 0.686 nan 8.230 nan 0.000 0.477 74 I N 4.091 124.660 120.570 -0.002 0.000 2.894 74 I HA 0.834 5.004 4.170 -0.000 0.000 0.302 74 I C -1.350 174.774 176.117 0.012 0.000 1.188 74 I CA -0.390 60.913 61.300 0.005 0.000 1.014 74 I CB 2.053 40.055 38.000 0.003 0.000 1.242 74 I HN 0.583 nan 8.210 nan 0.000 0.430 75 V N 5.743 125.667 119.914 0.016 0.000 3.049 75 V HA 0.926 5.046 4.120 -0.000 0.000 0.309 75 V C -1.186 174.922 176.094 0.023 0.000 1.148 75 V CA -0.157 62.153 62.300 0.018 0.000 0.990 75 V CB 2.096 33.927 31.823 0.013 0.000 1.039 75 V HN 0.899 nan 8.190 nan 0.000 0.430 76 A N 6.015 128.850 122.820 0.025 0.000 2.350 76 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 76 A C -1.231 176.369 177.584 0.027 0.000 1.118 76 A CA -0.607 51.448 52.037 0.030 0.000 0.783 76 A CB 1.240 20.261 19.000 0.035 0.000 1.236 76 A HN 0.658 nan 8.150 nan 0.000 0.457 77 I N 2.298 122.885 120.570 0.029 0.000 2.447 77 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 77 I C 0.806 176.941 176.117 0.030 0.000 1.023 77 I CA -0.217 61.098 61.300 0.025 0.000 1.083 77 I CB 1.034 39.046 38.000 0.021 0.000 1.245 77 I HN 0.790 nan 8.210 nan 0.000 0.434 78 G N 5.314 114.130 108.800 0.027 0.000 2.503 78 G HA2 0.233 4.193 3.960 -0.000 0.000 0.257 78 G HA3 0.233 4.193 3.960 -0.000 0.000 0.257 78 G C 0.348 175.264 174.900 0.025 0.000 1.214 78 G CA -0.379 44.738 45.100 0.028 0.000 0.839 78 G HN 0.751 nan 8.290 nan 0.000 0.559 79 N N -0.262 118.455 118.700 0.028 0.000 2.263 79 N HA -0.002 4.738 4.740 -0.000 0.000 0.239 79 N C 0.308 175.828 175.510 0.016 0.000 1.317 79 N CA 0.236 53.301 53.050 0.025 0.000 0.909 79 N CB 0.026 38.531 38.487 0.030 0.000 1.171 79 N HN 0.768 nan 8.380 nan 0.000 0.492 80 E N -1.456 118.752 120.200 0.014 0.000 2.440 80 E HA -0.282 4.068 4.350 -0.000 0.000 0.246 80 E C -0.764 175.841 176.600 0.008 0.000 1.165 80 E CA 0.586 56.991 56.400 0.009 0.000 0.726 80 E CB -1.735 27.968 29.700 0.005 0.000 1.271 80 E HN 0.682 nan 8.360 nan 0.000 0.397 81 N N -1.434 117.272 118.700 0.010 0.000 2.741 81 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 81 N C 0.562 176.077 175.510 0.008 0.000 1.115 81 N CA 1.521 54.576 53.050 0.008 0.000 0.724 81 N CB -0.897 37.594 38.487 0.006 0.000 1.090 81 N HN 0.494 nan 8.380 nan 0.000 0.558 82 R N 0.605 121.111 120.500 0.010 0.000 2.236 82 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 82 R C 1.678 177.985 176.300 0.011 0.000 1.036 82 R CA 0.849 56.955 56.100 0.010 0.000 1.001 82 R CB -0.050 30.257 30.300 0.012 0.000 0.896 82 R HN 0.470 nan 8.270 nan 0.000 0.464 83 G N 1.470 110.277 108.800 0.012 0.000 2.562 83 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.250 83 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.250 83 G C -0.055 174.853 174.900 0.014 0.000 1.269 83 G CA -0.464 44.643 45.100 0.012 0.000 0.919 83 G HN 0.182 nan 8.290 nan 0.000 0.574 84 I N 1.063 121.641 120.570 0.013 0.000 2.668 84 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 84 I C 0.655 176.782 176.117 0.017 0.000 1.168 84 I CA 0.391 61.700 61.300 0.015 0.000 1.424 84 I CB 0.090 38.098 38.000 0.013 0.000 1.377 84 I HN 0.335 nan 8.210 nan 0.000 0.560 85 L N 6.182 127.417 121.223 0.021 0.000 2.313 85 L HA 0.368 4.708 4.340 -0.000 0.000 0.283 85 L C 0.250 177.135 176.870 0.024 0.000 1.013 85 L CA -0.543 54.311 54.840 0.023 0.000 0.816 85 L CB 1.570 43.646 42.059 0.028 0.000 1.236 85 L HN 0.529 nan 8.230 nan 0.000 0.419 86 S N 3.611 119.324 115.700 0.022 0.000 2.560 86 S HA 0.153 4.623 4.470 -0.000 0.000 0.284 86 S C -2.074 172.542 174.600 0.027 0.000 1.327 86 S CA -0.775 57.439 58.200 0.023 0.000 1.055 86 S CB 0.091 63.303 63.200 0.021 0.000 0.868 86 S HN 0.415 nan 8.310 nan 0.000 0.506 87 P HA 0.108 nan 4.420 nan 0.000 0.268 87 P C 0.415 177.733 177.300 0.031 0.000 1.205 87 P CA -0.500 62.619 63.100 0.031 0.000 0.771 87 P CB -0.118 31.601 31.700 0.032 0.000 0.858 88 C N 1.130 120.450 119.300 0.033 0.000 2.705 88 C HA 0.397 4.857 4.460 -0.000 0.000 0.365 88 C C 2.345 177.352 174.990 0.028 0.000 1.353 88 C CA 0.432 59.469 59.018 0.031 0.000 2.339 88 C CB -0.719 27.041 27.740 0.034 0.000 2.576 88 C HN 0.753 nan 8.230 nan 0.000 0.716 89 G N 0.453 109.268 108.800 0.025 0.000 2.442 89 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 89 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 89 G C 1.568 176.482 174.900 0.023 0.000 1.141 89 G CA 1.092 46.206 45.100 0.024 0.000 0.763 89 G HN 0.984 nan 8.290 nan 0.000 0.554 90 K N -0.317 120.095 120.400 0.019 0.000 2.002 90 K HA -0.119 4.200 4.320 -0.000 0.000 0.209 90 K C 2.535 179.150 176.600 0.025 0.000 1.048 90 K CA 1.598 57.895 56.287 0.017 0.000 0.930 90 K CB -0.493 32.013 32.500 0.009 0.000 0.714 90 K HN 0.301 nan 8.250 nan 0.000 0.438 91 C N 0.762 120.079 119.300 0.029 0.000 2.413 91 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 91 C C 2.611 177.625 174.990 0.040 0.000 1.265 91 C CA 0.760 59.799 59.018 0.035 0.000 1.752 91 C CB -0.976 26.786 27.740 0.037 0.000 1.998 91 C HN 0.526 nan 8.230 nan 0.000 0.489 92 R N 0.257 120.780 120.500 0.038 0.000 2.091 92 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 92 R C 2.271 178.599 176.300 0.046 0.000 1.136 92 R CA 1.766 57.890 56.100 0.041 0.000 0.959 92 R CB -0.411 29.911 30.300 0.037 0.000 0.856 92 R HN 0.480 nan 8.270 nan 0.000 0.437 93 Q N 0.552 120.380 119.800 0.047 0.000 2.050 93 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 93 Q C 2.005 178.036 176.000 0.051 0.000 0.980 93 Q CA 1.615 57.453 55.803 0.058 0.000 0.840 93 Q CB -0.068 28.707 28.738 0.062 0.000 0.898 93 Q HN 0.142 nan 8.270 nan 0.000 0.424 94 V N 0.398 120.338 119.914 0.043 0.000 2.343 94 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 94 V C 2.296 178.419 176.094 0.047 0.000 1.051 94 V CA 1.687 64.010 62.300 0.037 0.000 1.036 94 V CB -0.625 31.218 31.823 0.033 0.000 0.654 94 V HN 0.353 nan 8.190 nan 0.000 0.451 95 L N -0.785 120.477 121.223 0.065 0.000 2.017 95 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 95 L C 2.465 179.383 176.870 0.080 0.000 1.073 95 L CA 1.350 56.247 54.840 0.095 0.000 0.745 95 L CB -0.600 41.508 42.059 0.081 0.000 0.894 95 L HN 0.336 nan 8.230 nan 0.000 0.432 96 L N -0.187 121.069 121.223 0.055 0.000 2.046 96 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 96 L C 1.938 178.820 176.870 0.020 0.000 1.077 96 L CA 1.931 56.795 54.840 0.041 0.000 0.747 96 L CB -0.618 41.463 42.059 0.038 0.000 0.896 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 D N -1.005 119.403 120.400 0.013 0.000 2.194 97 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 97 D C 2.201 178.468 176.300 -0.055 0.000 0.964 97 D CA 1.261 55.254 54.000 -0.012 0.000 0.846 97 D CB 0.140 40.942 40.800 0.004 0.000 0.962 97 D HN 0.383 nan 8.370 nan 0.000 0.490 98 L N -0.785 120.389 121.223 -0.082 0.000 2.470 98 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 98 L C 0.393 176.974 176.870 -0.482 0.000 1.071 98 L CA 0.478 55.170 54.840 -0.247 0.000 0.850 98 L CB 0.458 42.372 42.059 -0.241 0.000 1.040 98 L HN 0.028 nan 8.230 nan 0.000 0.475 99 H N -0.037 119.034 119.070 0.002 0.000 2.439 99 H HA 0.200 4.756 4.556 -0.000 0.000 0.228 99 H C -1.830 173.501 175.328 0.006 0.000 1.423 99 H CA -1.342 54.708 56.048 0.004 0.000 1.386 99 H CB 0.778 30.544 29.762 0.007 0.000 1.641 99 H HN -0.007 nan 8.280 nan 0.000 0.508 100 P HA -0.103 nan 4.420 nan 0.000 0.221 100 P C 1.623 178.954 177.300 0.051 0.000 1.145 100 P CA 1.022 64.149 63.100 0.045 0.000 0.795 100 P CB 0.058 31.767 31.700 0.015 0.000 0.775 101 G N -0.663 108.176 108.800 0.065 0.000 2.920 101 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.208 101 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.208 101 G C 0.678 175.607 174.900 0.049 0.000 1.159 101 G CA -0.270 44.861 45.100 0.051 0.000 0.784 101 G HN 0.288 nan 8.290 nan 0.000 0.535 102 I N 0.537 121.145 120.570 0.063 0.000 2.779 102 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 102 I C -0.172 175.962 176.117 0.029 0.000 1.134 102 I CA -0.286 61.038 61.300 0.040 0.000 1.398 102 I CB 0.810 38.835 38.000 0.043 0.000 1.404 102 I HN -0.057 nan 8.210 nan 0.000 0.587 103 K N 5.693 126.103 120.400 0.018 0.000 2.203 103 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 103 K C -1.092 175.517 176.600 0.014 0.000 0.944 103 K CA -0.788 55.508 56.287 0.016 0.000 0.829 103 K CB 1.928 34.436 32.500 0.012 0.000 1.125 103 K HN 0.608 nan 8.250 nan 0.000 0.430 104 A N 2.896 125.726 122.820 0.017 0.000 2.350 104 A HA 0.539 4.859 4.320 -0.000 0.000 0.324 104 A C -0.408 177.185 177.584 0.015 0.000 1.118 104 A CA -0.833 51.214 52.037 0.017 0.000 0.783 104 A CB 0.395 19.408 19.000 0.021 0.000 1.236 104 A HN 0.724 nan 8.150 nan 0.000 0.457 105 I N 2.938 123.516 120.570 0.013 0.000 2.396 105 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 105 I C 0.116 176.241 176.117 0.014 0.000 1.056 105 I CA -0.156 61.151 61.300 0.012 0.000 1.365 105 I CB 0.829 38.834 38.000 0.010 0.000 1.407 105 I HN 0.544 nan 8.210 nan 0.000 0.509 106 V N 3.149 123.070 119.914 0.013 0.000 3.141 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 106 V C -0.517 175.584 176.094 0.012 0.000 1.157 106 V CA -1.203 61.105 62.300 0.014 0.000 1.041 106 V CB 1.958 33.790 31.823 0.015 0.000 1.071 106 V HN 0.558 nan 8.190 nan 0.000 0.441 107 K N 1.668 122.075 120.400 0.012 0.000 2.174 107 K HA 0.413 4.733 4.320 -0.000 0.000 0.275 107 K C -0.573 176.033 176.600 0.010 0.000 1.015 107 K CA -0.428 55.865 56.287 0.010 0.000 0.933 107 K CB 0.906 33.412 32.500 0.010 0.000 1.025 107 K HN 1.007 nan 8.250 nan 0.000 0.463 108 D N 0.352 120.757 120.400 0.008 0.000 2.447 108 D HA 0.025 4.665 4.640 -0.000 0.000 0.265 108 D C 0.456 176.760 176.300 0.007 0.000 1.250 108 D CA -0.433 53.572 54.000 0.008 0.000 1.046 108 D CB 0.366 41.170 40.800 0.007 0.000 1.095 108 D HN 0.234 nan 8.370 nan 0.000 0.555 109 S N -0.923 114.781 115.700 0.007 0.000 2.440 109 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 109 S C 0.638 175.241 174.600 0.006 0.000 1.010 109 S CA 1.380 59.584 58.200 0.006 0.000 0.972 109 S CB -0.442 62.762 63.200 0.006 0.000 0.774 109 S HN 0.519 nan 8.310 nan 0.000 0.501 110 D N 0.190 120.593 120.400 0.005 0.000 2.339 110 D HA 0.316 4.956 4.640 -0.000 0.000 0.217 110 D C 1.311 177.614 176.300 0.005 0.000 1.050 110 D CA 0.591 54.594 54.000 0.005 0.000 0.856 110 D CB -0.068 40.734 40.800 0.004 0.000 0.922 110 D HN 0.377 nan 8.370 nan 0.000 0.518 111 G N 0.539 109.342 108.800 0.006 0.000 2.147 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 111 G C 0.019 174.922 174.900 0.006 0.000 1.005 111 G CA -0.276 44.828 45.100 0.006 0.000 0.713 111 G HN 0.176 nan 8.290 nan 0.000 0.515 112 Q N 0.522 120.325 119.800 0.006 0.000 2.257 112 Q HA 0.371 4.710 4.340 -0.000 0.000 0.255 112 Q C -2.247 173.756 176.000 0.006 0.000 0.920 112 Q CA -1.902 53.904 55.803 0.005 0.000 0.927 112 Q CB 1.959 30.699 28.738 0.005 0.000 1.229 112 Q HN 0.280 nan 8.270 nan 0.000 0.433 113 P HA 0.005 nan 4.420 nan 0.000 0.265 113 P C -0.350 176.953 177.300 0.006 0.000 1.193 113 P CA 0.230 63.334 63.100 0.007 0.000 0.765 113 P CB 0.761 32.465 31.700 0.006 0.000 0.823 114 T N 1.107 115.666 114.554 0.007 0.000 2.923 114 T HA 0.615 4.965 4.350 -0.000 0.000 0.311 114 T C -1.447 173.257 174.700 0.008 0.000 1.183 114 T CA -0.592 61.512 62.100 0.007 0.000 1.020 114 T CB 0.902 69.774 68.868 0.007 0.000 1.165 114 T HN 0.334 nan 8.240 nan 0.000 0.482 115 A N 3.117 125.942 122.820 0.008 0.000 2.274 115 A HA 0.742 5.062 4.320 -0.000 0.000 0.309 115 A C -0.006 177.584 177.584 0.010 0.000 1.226 115 A CA -0.524 51.518 52.037 0.009 0.000 0.853 115 A CB 0.189 19.193 19.000 0.007 0.000 1.146 115 A HN 1.349 nan 8.150 nan 0.000 0.518 116 V N 0.881 120.802 119.914 0.012 0.000 2.680 116 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 116 V C 0.503 176.606 176.094 0.016 0.000 1.052 116 V CA -0.300 62.008 62.300 0.013 0.000 0.908 116 V CB 1.075 32.906 31.823 0.014 0.000 1.001 116 V HN 1.268 nan 8.190 nan 0.000 0.431 117 G N 2.091 110.900 108.800 0.016 0.000 2.353 117 G HA2 0.279 4.239 3.960 -0.000 0.000 0.239 117 G HA3 0.279 4.239 3.960 -0.000 0.000 0.239 117 G C 0.512 175.425 174.900 0.022 0.000 1.295 117 G CA 0.134 45.245 45.100 0.019 0.000 0.884 117 G HN 1.033 nan 8.290 nan 0.000 0.537 118 I N 1.722 122.308 120.570 0.027 0.000 2.264 118 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 118 I C 2.749 178.883 176.117 0.028 0.000 1.111 118 I CA 1.371 62.690 61.300 0.031 0.000 1.382 118 I CB -0.104 37.921 38.000 0.041 0.000 1.060 118 I HN 0.632 nan 8.210 nan 0.000 0.418 119 R N 0.158 120.672 120.500 0.024 0.000 2.127 119 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 119 R C 1.913 178.225 176.300 0.020 0.000 1.134 119 R CA 1.398 57.510 56.100 0.020 0.000 0.975 119 R CB -0.271 30.038 30.300 0.015 0.000 0.865 119 R HN 0.412 nan 8.270 nan 0.000 0.447 120 E N 0.447 120.658 120.200 0.019 0.000 2.274 120 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 120 E C 1.771 178.382 176.600 0.019 0.000 0.996 120 E CA 0.790 57.200 56.400 0.017 0.000 0.840 120 E CB 0.005 29.714 29.700 0.015 0.000 0.772 120 E HN 0.399 nan 8.360 nan 0.000 0.491 121 L N -0.170 121.066 121.223 0.022 0.000 2.558 121 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 121 L C 0.881 177.768 176.870 0.027 0.000 1.128 121 L CA 0.207 55.062 54.840 0.024 0.000 0.868 121 L CB 0.186 42.260 42.059 0.025 0.000 1.006 121 L HN -0.063 nan 8.230 nan 0.000 0.454 122 L N 1.610 122.850 121.223 0.029 0.000 2.594 122 L HA 0.333 4.673 4.340 -0.000 0.000 0.245 122 L C -2.257 174.631 176.870 0.031 0.000 1.460 122 L CA -1.540 53.320 54.840 0.034 0.000 0.865 122 L CB 0.927 43.012 42.059 0.043 0.000 1.131 122 L HN -0.109 nan 8.230 nan 0.000 0.506 123 P HA 0.088 nan 4.420 nan 0.000 0.269 123 P C 0.299 177.615 177.300 0.027 0.000 1.215 123 P CA 0.269 63.383 63.100 0.023 0.000 0.780 123 P CB 0.870 32.582 31.700 0.019 0.000 0.898 124 S N -0.844 114.870 115.700 0.024 0.000 3.550 124 S HA -0.145 4.325 4.470 -0.000 0.000 0.372 124 S C 0.965 175.590 174.600 0.041 0.000 0.966 124 S CA 0.674 58.890 58.200 0.027 0.000 1.229 124 S CB -2.186 61.031 63.200 0.028 0.000 0.917 124 S HN 1.021 nan 8.310 nan 0.000 0.496 125 G N 0.369 109.191 108.800 0.036 0.000 2.491 125 G HA2 0.294 4.254 3.960 -0.000 0.000 0.238 125 G HA3 0.294 4.254 3.960 -0.000 0.000 0.238 125 G C -0.211 174.734 174.900 0.074 0.000 1.277 125 G CA -0.429 44.704 45.100 0.055 0.000 0.851 125 G HN 0.568 nan 8.290 nan 0.000 0.573 126 Y N 2.911 123.213 120.300 0.003 0.000 2.632 126 Y HA 0.334 4.884 4.550 -0.000 0.000 0.329 126 Y C 0.451 176.352 175.900 0.000 0.000 1.174 126 Y CA -0.164 57.937 58.100 0.002 0.000 1.469 126 Y CB 0.265 38.726 38.460 0.002 0.000 1.242 126 Y HN 0.502 nan 8.280 nan 0.000 0.540 127 V N 0.000 119.532 119.914 -0.636 0.000 2.409 127 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 127 V CA 0.000 61.865 62.300 -0.725 0.000 1.235 127 V CB 0.000 31.645 31.823 -0.297 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556