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 2z3h_1_D DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGRCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL P 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 0.459 116.159 115.700 -0.001 0.000 2.600 4 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 4 S C 0.646 175.244 174.600 -0.004 0.000 1.325 4 S CA -0.285 57.914 58.200 -0.002 0.000 1.002 4 S CB 1.212 64.410 63.200 -0.002 0.000 0.921 4 S HN 0.793 nan 8.310 nan 0.000 0.554 5 Q N 0.647 120.444 119.800 -0.005 0.000 2.224 5 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 5 Q C 1.975 177.970 176.000 -0.009 0.000 0.970 5 Q CA 1.453 57.252 55.803 -0.007 0.000 0.865 5 Q CB -0.502 28.232 28.738 -0.007 0.000 0.922 5 Q HN 0.934 nan 8.270 nan 0.000 0.445 6 E N 0.822 121.016 120.200 -0.010 0.000 2.077 6 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 6 E C 1.588 178.180 176.600 -0.013 0.000 0.989 6 E CA 0.978 57.370 56.400 -0.013 0.000 0.800 6 E CB 0.204 29.897 29.700 -0.011 0.000 0.746 6 E HN 0.417 nan 8.360 nan 0.000 0.452 7 E N -0.220 119.975 120.200 -0.008 0.000 2.150 7 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 7 E C 2.084 178.680 176.600 -0.006 0.000 0.985 7 E CA 0.692 57.089 56.400 -0.006 0.000 0.814 7 E CB -0.025 29.674 29.700 -0.003 0.000 0.752 7 E HN 0.018 nan 8.360 nan 0.000 0.466 8 S N -0.089 115.607 115.700 -0.006 0.000 2.399 8 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 8 S C 1.955 176.550 174.600 -0.008 0.000 1.022 8 S CA 1.431 59.628 58.200 -0.006 0.000 0.983 8 S CB -0.239 62.958 63.200 -0.005 0.000 0.803 8 S HN 0.259 nan 8.310 nan 0.000 0.480 9 T N 2.768 117.314 114.554 -0.013 0.000 2.833 9 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 9 T C 1.648 176.338 174.700 -0.018 0.000 1.054 9 T CA 1.084 63.174 62.100 -0.018 0.000 1.135 9 T CB -0.335 68.518 68.868 -0.024 0.000 0.869 9 T HN 0.340 nan 8.240 nan 0.000 0.466 10 L N 0.232 121.446 121.223 -0.015 0.000 2.042 10 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 10 L C 2.399 179.266 176.870 -0.005 0.000 1.076 10 L CA 1.320 56.153 54.840 -0.011 0.000 0.749 10 L CB -0.652 41.403 42.059 -0.005 0.000 0.893 10 L HN 0.297 nan 8.230 nan 0.000 0.432 11 I N -0.317 120.251 120.570 -0.003 0.000 2.179 11 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 11 I C 2.462 178.579 176.117 -0.001 0.000 1.088 11 I CA 1.313 62.613 61.300 0.000 0.000 1.357 11 I CB -0.322 37.679 38.000 0.001 0.000 1.051 11 I HN 0.257 nan 8.210 nan 0.000 0.409 12 E N 0.495 120.692 120.200 -0.005 0.000 2.058 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 12 E C 2.386 178.981 176.600 -0.008 0.000 0.997 12 E CA 1.007 57.403 56.400 -0.007 0.000 0.801 12 E CB -0.065 29.629 29.700 -0.010 0.000 0.746 12 E HN 0.339 nan 8.360 nan 0.000 0.450 13 R N 0.239 120.732 120.500 -0.012 0.000 2.075 13 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 13 R C 2.257 178.554 176.300 -0.006 0.000 1.126 13 R CA 1.175 57.266 56.100 -0.015 0.000 0.963 13 R CB -0.668 29.617 30.300 -0.026 0.000 0.858 13 R HN 0.160 nan 8.270 nan 0.000 0.435 14 A N 0.443 123.263 122.820 0.001 0.000 1.930 14 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 14 A C 2.239 179.830 177.584 0.011 0.000 1.175 14 A CA 1.869 53.912 52.037 0.009 0.000 0.627 14 A CB -0.700 18.308 19.000 0.014 0.000 0.815 14 A HN 0.290 nan 8.150 nan 0.000 0.443 15 T N 0.403 114.962 114.554 0.008 0.000 2.708 15 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 15 T C 2.247 176.951 174.700 0.007 0.000 1.037 15 T CA 1.616 63.721 62.100 0.009 0.000 1.146 15 T CB -0.475 68.397 68.868 0.006 0.000 0.865 15 T HN 0.589 nan 8.240 nan 0.000 0.435 16 A N 1.338 124.159 122.820 0.002 0.000 1.902 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 16 A C 2.555 180.141 177.584 0.003 0.000 1.181 16 A CA 2.131 54.169 52.037 0.001 0.000 0.623 16 A CB -1.301 17.696 19.000 -0.005 0.000 0.818 16 A HN 0.478 nan 8.150 nan 0.000 0.443 17 T N -0.010 114.546 114.554 0.003 0.000 2.643 17 T HA -0.156 4.194 4.350 -0.000 0.000 0.264 17 T C 1.847 176.554 174.700 0.012 0.000 1.045 17 T CA 1.661 63.764 62.100 0.005 0.000 1.155 17 T CB -0.357 68.515 68.868 0.007 0.000 0.863 17 T HN 0.351 nan 8.240 nan 0.000 0.420 18 I N 2.133 122.714 120.570 0.019 0.000 2.315 18 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 18 I C 1.648 177.780 176.117 0.026 0.000 1.117 18 I CA 1.208 62.525 61.300 0.029 0.000 1.404 18 I CB -0.492 37.529 38.000 0.035 0.000 1.071 18 I HN 0.076 nan 8.210 nan 0.000 0.419 19 N N 0.029 118.740 118.700 0.018 0.000 2.453 19 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 19 N C 1.907 177.425 175.510 0.014 0.000 1.041 19 N CA 1.221 54.281 53.050 0.015 0.000 0.900 19 N CB -0.405 38.089 38.487 0.011 0.000 0.961 19 N HN 0.544 nan 8.380 nan 0.000 0.443 20 S N -0.084 115.623 115.700 0.011 0.000 2.558 20 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 20 S C 0.847 175.453 174.600 0.010 0.000 0.975 20 S CA -0.461 57.744 58.200 0.007 0.000 0.912 20 S CB -0.481 62.720 63.200 0.002 0.000 0.776 20 S HN 0.366 nan 8.310 nan 0.000 0.526 21 I N -1.324 119.256 120.570 0.017 0.000 2.750 21 I HA 0.692 4.862 4.170 -0.000 0.000 0.308 21 I C -2.970 173.170 176.117 0.039 0.000 1.016 21 I CA -3.026 58.288 61.300 0.023 0.000 1.098 21 I CB 0.640 38.653 38.000 0.022 0.000 1.279 21 I HN -0.230 nan 8.210 nan 0.000 0.454 22 P HA 0.227 nan 4.420 nan 0.000 0.266 22 P C -0.468 176.871 177.300 0.065 0.000 1.195 22 P CA 0.044 63.175 63.100 0.052 0.000 0.768 22 P CB 0.369 32.105 31.700 0.059 0.000 0.838 23 I N 1.528 122.125 120.570 0.046 0.000 2.741 23 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 23 I C 0.890 177.033 176.117 0.043 0.000 1.192 23 I CA 1.021 62.346 61.300 0.040 0.000 1.426 23 I CB -0.031 37.982 38.000 0.022 0.000 1.367 23 I HN 0.289 nan 8.210 nan 0.000 0.563 24 S N 4.689 120.417 115.700 0.046 0.000 2.546 24 S HA 0.300 4.770 4.470 -0.000 0.000 0.274 24 S C 0.352 174.935 174.600 -0.028 0.000 1.121 24 S CA -0.726 57.488 58.200 0.022 0.000 0.887 24 S CB 1.659 64.915 63.200 0.093 0.000 1.094 24 S HN 0.679 nan 8.310 nan 0.000 0.474 25 E N 1.475 121.623 120.200 -0.087 0.000 2.435 25 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 25 E C 0.221 176.706 176.600 -0.192 0.000 1.029 25 E CA 0.475 56.792 56.400 -0.138 0.000 0.865 25 E CB 0.173 29.775 29.700 -0.163 0.000 0.833 25 E HN 0.575 nan 8.360 nan 0.000 0.510 26 D N -0.390 119.854 120.400 -0.260 0.000 2.240 26 D HA -0.032 4.608 4.640 -0.000 0.000 0.206 26 D C -0.072 176.004 176.300 -0.373 0.000 0.963 26 D CA 0.872 54.623 54.000 -0.414 0.000 0.863 26 D CB 0.320 40.618 40.800 -0.836 0.000 0.973 26 D HN 0.224 nan 8.370 nan 0.000 0.501 27 Y N 0.237 120.578 120.300 0.069 0.000 2.594 27 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 27 Y C 0.634 176.561 175.900 0.044 0.000 1.019 27 Y CA -0.633 57.504 58.100 0.061 0.000 1.306 27 Y CB 1.361 39.849 38.460 0.048 0.000 1.094 27 Y HN -0.183 nan 8.280 nan 0.000 0.534 28 S N -0.486 115.311 115.700 0.162 0.000 2.787 28 S HA 0.351 4.821 4.470 -0.000 0.000 0.255 28 S C -0.320 174.330 174.600 0.083 0.000 1.051 28 S CA -0.203 58.054 58.200 0.094 0.000 1.124 28 S CB 0.439 63.669 63.200 0.050 0.000 1.104 28 S HN 0.174 nan 8.310 nan 0.000 0.623 29 V N 1.649 121.623 119.914 0.099 0.000 2.760 29 V HA 0.861 4.981 4.120 -0.000 0.000 0.309 29 V C -0.212 175.927 176.094 0.074 0.000 1.077 29 V CA -0.539 61.807 62.300 0.076 0.000 0.910 29 V CB 1.469 33.337 31.823 0.074 0.000 1.008 29 V HN 0.533 nan 8.190 nan 0.000 0.424 30 A N 2.727 125.580 122.820 0.055 0.000 2.311 30 A HA 0.962 5.282 4.320 -0.000 0.000 0.334 30 A C -0.226 177.382 177.584 0.040 0.000 1.139 30 A CA -0.484 51.580 52.037 0.046 0.000 0.830 30 A CB 1.897 20.917 19.000 0.034 0.000 1.234 30 A HN 0.923 nan 8.150 nan 0.000 0.483 31 S N -0.869 114.854 115.700 0.039 0.000 2.569 31 S HA 0.803 5.273 4.470 -0.000 0.000 0.280 31 S C -0.878 173.744 174.600 0.036 0.000 1.111 31 S CA 0.148 58.370 58.200 0.036 0.000 0.887 31 S CB 1.642 64.865 63.200 0.039 0.000 1.095 31 S HN 2.122 nan 8.310 nan 0.000 0.476 32 A N 1.648 124.487 122.820 0.031 0.000 2.422 32 A HA 0.935 5.255 4.320 -0.000 0.000 0.302 32 A C -0.637 176.968 177.584 0.035 0.000 1.041 32 A CA -0.326 51.731 52.037 0.033 0.000 0.708 32 A CB 1.417 20.423 19.000 0.011 0.000 1.257 32 A HN 1.487 nan 8.150 nan 0.000 0.414 33 A N 0.984 123.841 122.820 0.062 0.000 2.413 33 A HA 0.779 5.099 4.320 -0.000 0.000 0.307 33 A C -1.373 176.256 177.584 0.074 0.000 1.087 33 A CA -0.509 51.561 52.037 0.054 0.000 0.750 33 A CB 1.348 20.374 19.000 0.042 0.000 1.296 33 A HN 1.717 nan 8.150 nan 0.000 0.423 34 L N 1.987 123.232 121.223 0.037 0.000 2.296 34 L HA 0.639 4.978 4.340 -0.000 0.000 0.286 34 L C 0.557 177.460 176.870 0.055 0.000 1.023 34 L CA 0.149 55.007 54.840 0.031 0.000 0.812 34 L CB 1.481 43.540 42.059 0.001 0.000 1.223 34 L HN 0.825 nan 8.230 nan 0.000 0.421 35 S N 1.984 117.752 115.700 0.114 0.000 2.632 35 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 35 S C 1.236 175.872 174.600 0.060 0.000 1.260 35 S CA -0.042 58.227 58.200 0.116 0.000 1.010 35 S CB 1.151 64.505 63.200 0.258 0.000 0.965 35 S HN 0.832 nan 8.310 nan 0.000 0.534 36 S N 0.398 116.127 115.700 0.047 0.000 2.419 36 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 36 S C 1.006 175.627 174.600 0.035 0.000 1.019 36 S CA 1.245 59.466 58.200 0.035 0.000 0.982 36 S CB -0.986 62.235 63.200 0.035 0.000 0.789 36 S HN 0.929 nan 8.310 nan 0.000 0.490 37 D N 0.003 120.433 120.400 0.050 0.000 2.340 37 D HA 0.336 4.976 4.640 -0.000 0.000 0.220 37 D C 1.354 177.669 176.300 0.026 0.000 1.039 37 D CA 0.545 54.569 54.000 0.040 0.000 0.866 37 D CB -0.429 40.401 40.800 0.050 0.000 0.913 37 D HN 0.588 nan 8.370 nan 0.000 0.523 38 G N -0.206 108.605 108.800 0.020 0.000 2.195 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 38 G C 0.323 175.194 174.900 -0.049 0.000 0.990 38 G CA -0.303 44.790 45.100 -0.010 0.000 0.639 38 G HN 0.416 nan 8.290 nan 0.000 0.514 39 R N -0.201 120.265 120.500 -0.056 0.000 2.560 39 R HA 0.698 5.038 4.340 -0.000 0.000 0.270 39 R C 0.150 176.240 176.300 -0.351 0.000 1.074 39 R CA -0.199 55.762 56.100 -0.232 0.000 1.140 39 R CB 0.816 30.946 30.300 -0.283 0.000 1.073 39 R HN 0.279 nan 8.270 nan 0.000 0.527 40 I N 2.135 122.377 120.570 -0.546 0.000 2.474 40 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 40 I C -0.874 174.779 176.117 -0.773 0.000 1.005 40 I CA -0.530 60.505 61.300 -0.441 0.000 1.113 40 I CB 1.225 39.097 38.000 -0.214 0.000 1.289 40 I HN 0.335 nan 8.210 nan 0.000 0.436 41 F N 2.906 122.842 119.950 -0.023 0.000 2.520 41 F HA 0.566 5.093 4.527 -0.000 0.000 0.322 41 F C 0.495 176.284 175.800 -0.017 0.000 1.103 41 F CA -0.616 57.372 58.000 -0.020 0.000 0.926 41 F CB 2.272 41.259 39.000 -0.021 0.000 1.154 41 F HN 0.377 nan 8.300 nan 0.000 0.453 42 T N -0.681 113.956 114.554 0.139 0.000 2.910 42 T HA 0.992 5.341 4.350 -0.000 0.000 0.287 42 T C -0.334 174.410 174.700 0.073 0.000 1.050 42 T CA -0.921 61.224 62.100 0.076 0.000 1.011 42 T CB 2.025 70.911 68.868 0.030 0.000 1.195 42 T HN 1.046 nan 8.240 nan 0.000 0.540 43 G N -0.541 108.288 108.800 0.047 0.000 2.489 43 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 43 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 43 G C -1.142 173.778 174.900 0.033 0.000 1.487 43 G CA -0.206 44.916 45.100 0.035 0.000 0.795 43 G HN 1.611 nan 8.290 nan 0.000 0.513 44 V N -1.183 118.748 119.914 0.029 0.000 3.046 44 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 44 V C 0.125 176.276 176.094 0.094 0.000 1.104 44 V CA -1.127 61.208 62.300 0.059 0.000 1.006 44 V CB 1.862 33.718 31.823 0.055 0.000 1.058 44 V HN 1.120 nan 8.190 nan 0.000 0.440 45 N N 1.029 119.811 118.700 0.138 0.000 2.399 45 N HA 0.292 5.032 4.740 -0.000 0.000 0.250 45 N C -0.791 174.879 175.510 0.267 0.000 1.272 45 N CA -0.226 52.919 53.050 0.160 0.000 0.928 45 N CB 1.706 40.281 38.487 0.146 0.000 1.158 45 N HN 0.657 nan 8.380 nan 0.000 0.463 46 V N 1.724 121.769 119.914 0.218 0.000 2.357 46 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 46 V C -0.903 175.287 176.094 0.161 0.000 1.015 46 V CA -0.851 61.607 62.300 0.264 0.000 0.827 46 V CB -0.083 31.868 31.823 0.214 0.000 1.018 46 V HN 0.652 nan 8.190 nan 0.000 0.432 47 Y N 4.931 125.258 120.300 0.045 0.000 2.544 47 Y HA 0.385 4.935 4.550 -0.000 0.000 0.330 47 Y C 0.196 176.160 175.900 0.106 0.000 1.136 47 Y CA 0.733 58.855 58.100 0.038 0.000 1.417 47 Y CB 0.152 38.600 38.460 -0.019 0.000 1.229 47 Y HN 0.698 nan 8.280 nan 0.000 0.532 48 H N 6.823 125.576 119.070 -0.528 0.000 3.112 48 H HA 0.032 4.588 4.556 -0.000 0.000 0.347 48 H C -0.026 175.049 175.328 -0.422 0.000 1.188 48 H CA -0.523 55.352 56.048 -0.289 0.000 1.240 48 H CB 0.781 30.426 29.762 -0.194 0.000 1.920 48 H HN 0.708 nan 8.280 nan 0.000 0.535 49 F N 2.222 121.834 119.950 -0.563 0.000 2.307 49 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 49 F C 1.838 177.570 175.800 -0.113 0.000 1.076 49 F CA 1.375 59.200 58.000 -0.291 0.000 1.383 49 F CB -0.693 38.183 39.000 -0.206 0.000 1.055 49 F HN 0.387 nan 8.300 nan 0.000 0.526 50 T N -2.737 111.401 114.554 -0.692 0.000 3.160 50 T HA 0.407 4.757 4.350 -0.000 0.000 0.257 50 T C 1.384 175.976 174.700 -0.181 0.000 1.147 50 T CA 0.337 62.193 62.100 -0.406 0.000 1.064 50 T CB -0.545 68.084 68.868 -0.398 0.000 0.949 50 T HN 1.103 nan 8.240 nan 0.000 0.526 51 G N 0.437 109.138 108.800 -0.165 0.000 2.309 51 G HA2 0.095 4.055 3.960 -0.000 0.000 0.183 51 G HA3 0.095 4.055 3.960 -0.000 0.000 0.183 51 G C 0.277 175.108 174.900 -0.116 0.000 1.063 51 G CA -0.474 44.547 45.100 -0.130 0.000 0.768 51 G HN 0.888 nan 8.290 nan 0.000 0.490 52 G N 0.710 109.437 108.800 -0.121 0.000 2.391 52 G HA2 0.451 4.411 3.960 -0.000 0.000 0.234 52 G HA3 0.451 4.411 3.960 -0.000 0.000 0.234 52 G C -1.133 173.733 174.900 -0.056 0.000 1.284 52 G CA 0.027 45.084 45.100 -0.071 0.000 0.873 52 G HN 0.359 nan 8.290 nan 0.000 0.549 53 P HA 0.121 nan 4.420 nan 0.000 0.271 53 P C 0.423 177.736 177.300 0.022 0.000 1.216 53 P CA -0.431 62.667 63.100 -0.003 0.000 0.776 53 P CB 0.683 32.387 31.700 0.008 0.000 0.881 54 C N 2.252 121.564 119.300 0.020 0.000 2.727 54 C HA 0.168 4.628 4.460 -0.000 0.000 0.401 54 C C 2.555 177.575 174.990 0.050 0.000 1.294 54 C CA 0.622 59.665 59.018 0.041 0.000 2.134 54 C CB -0.471 27.290 27.740 0.034 0.000 2.724 54 C HN 0.752 nan 8.230 nan 0.000 0.677 55 A N 1.180 124.037 122.820 0.062 0.000 1.917 55 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 55 A C 1.907 179.518 177.584 0.045 0.000 1.182 55 A CA 2.178 54.250 52.037 0.059 0.000 0.633 55 A CB -0.575 18.462 19.000 0.061 0.000 0.819 55 A HN 0.946 nan 8.150 nan 0.000 0.448 56 E N 0.095 120.319 120.200 0.040 0.000 2.118 56 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 56 E C 1.874 178.494 176.600 0.033 0.000 0.992 56 E CA 1.332 57.754 56.400 0.035 0.000 0.804 56 E CB -0.330 29.390 29.700 0.033 0.000 0.741 56 E HN 0.680 nan 8.360 nan 0.000 0.458 57 L N -0.201 121.040 121.223 0.030 0.000 2.179 57 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 57 L C 2.209 179.091 176.870 0.019 0.000 1.096 57 L CA 0.433 55.287 54.840 0.023 0.000 0.779 57 L CB -0.354 41.714 42.059 0.014 0.000 0.922 57 L HN 0.069 nan 8.230 nan 0.000 0.443 58 V N -0.383 119.545 119.914 0.023 0.000 2.343 58 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 58 V C 2.513 178.618 176.094 0.019 0.000 1.051 58 V CA 1.425 63.737 62.300 0.020 0.000 1.036 58 V CB -0.254 31.586 31.823 0.028 0.000 0.654 58 V HN 0.185 nan 8.190 nan 0.000 0.451 59 V N -0.443 119.489 119.914 0.030 0.000 2.332 59 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 59 V C 2.402 178.496 176.094 0.000 0.000 1.055 59 V CA 1.808 64.131 62.300 0.038 0.000 1.038 59 V CB -0.596 31.259 31.823 0.052 0.000 0.651 59 V HN 0.393 nan 8.190 nan 0.000 0.450 60 L N 0.954 122.181 121.223 0.007 0.000 2.079 60 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 60 L C 2.491 179.346 176.870 -0.025 0.000 1.081 60 L CA 2.362 57.210 54.840 0.013 0.000 0.752 60 L CB -1.488 40.611 42.059 0.067 0.000 0.896 60 L HN 0.375 nan 8.230 nan 0.000 0.433 61 G N -2.608 106.176 108.800 -0.026 0.000 2.421 61 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 61 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 61 G C 1.548 176.405 174.900 -0.070 0.000 1.143 61 G CA 1.025 46.101 45.100 -0.041 0.000 0.784 61 G HN 0.368 nan 8.290 nan 0.000 0.541 62 T N 1.616 116.129 114.554 -0.068 0.000 2.770 62 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 62 T C 2.854 177.393 174.700 -0.268 0.000 1.039 62 T CA 1.322 63.380 62.100 -0.070 0.000 1.142 62 T CB -0.319 68.567 68.868 0.030 0.000 0.868 62 T HN 0.330 nan 8.240 nan 0.000 0.435 63 A N 1.614 124.153 122.820 -0.468 0.000 1.883 63 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 63 A C 2.636 179.895 177.584 -0.543 0.000 1.186 63 A CA 1.939 53.376 52.037 -1.000 0.000 0.624 63 A CB -1.152 17.436 19.000 -0.688 0.000 0.822 63 A HN 0.505 nan 8.150 nan 0.000 0.444 64 A N -0.280 122.384 122.820 -0.259 0.000 1.933 64 A HA 0.188 4.508 4.320 -0.000 0.000 0.218 64 A C 2.438 179.945 177.584 -0.128 0.000 1.175 64 A CA 1.911 53.861 52.037 -0.144 0.000 0.628 64 A CB -0.922 18.033 19.000 -0.076 0.000 0.814 64 A HN 1.118 nan 8.150 nan 0.000 0.444 65 A N -0.585 122.159 122.820 -0.126 0.000 2.070 65 A HA 0.253 4.573 4.320 -0.000 0.000 0.220 65 A C 2.044 179.589 177.584 -0.064 0.000 1.159 65 A CA 1.670 53.662 52.037 -0.075 0.000 0.656 65 A CB -0.537 18.433 19.000 -0.050 0.000 0.800 65 A HN 1.095 nan 8.150 nan 0.000 0.453 66 A N -1.877 120.871 122.820 -0.121 0.000 2.423 66 A HA 0.566 4.886 4.320 -0.000 0.000 0.246 66 A C 1.242 178.800 177.584 -0.043 0.000 1.278 66 A CA 0.916 52.927 52.037 -0.043 0.000 0.903 66 A CB -0.863 18.169 19.000 0.053 0.000 0.997 66 A HN 1.929 nan 8.150 nan 0.000 0.510 67 A N -1.521 121.253 122.820 -0.076 0.000 2.745 67 A HA -0.085 4.235 4.320 -0.000 0.000 0.296 67 A C 1.583 179.145 177.584 -0.037 0.000 1.500 67 A CA 1.248 53.258 52.037 -0.044 0.000 0.766 67 A CB -2.006 16.988 19.000 -0.009 0.000 1.030 67 A HN 1.874 nan 8.150 nan 0.000 0.489 68 A N -0.866 121.883 122.820 -0.118 0.000 2.067 68 A HA 0.431 4.751 4.320 -0.000 0.000 0.219 68 A C 2.623 180.211 177.584 0.005 0.000 1.158 68 A CA 1.910 53.902 52.037 -0.075 0.000 0.661 68 A CB -0.829 17.944 19.000 -0.378 0.000 0.801 68 A HN 2.924 nan 8.150 nan 0.000 0.452 69 G N -0.140 108.664 108.800 0.007 0.000 2.547 69 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.271 69 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.271 69 G C -0.122 174.851 174.900 0.121 0.000 1.209 69 G CA 0.030 45.163 45.100 0.055 0.000 0.959 69 G HN 0.746 nan 8.290 nan 0.000 0.563 70 N N 0.437 119.207 118.700 0.117 0.000 2.454 70 N HA 0.348 5.088 4.740 -0.000 0.000 0.260 70 N C 0.095 175.606 175.510 0.001 0.000 1.218 70 N CA -0.077 53.064 53.050 0.152 0.000 0.904 70 N CB 0.400 38.950 38.487 0.106 0.000 1.065 70 N HN 0.446 nan 8.380 nan 0.000 0.462 71 L N 1.640 122.720 121.223 -0.238 0.000 2.295 71 L HA 0.252 4.592 4.340 -0.000 0.000 0.285 71 L C 1.627 178.417 176.870 -0.133 0.000 1.035 71 L CA -0.394 54.276 54.840 -0.284 0.000 0.806 71 L CB 1.563 43.277 42.059 -0.575 0.000 1.214 71 L HN 0.719 nan 8.230 nan 0.000 0.426 72 T N -2.439 112.082 114.554 -0.055 0.000 3.015 72 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 72 T C 0.348 175.039 174.700 -0.014 0.000 1.057 72 T CA -0.171 61.919 62.100 -0.016 0.000 1.066 72 T CB 0.263 69.132 68.868 0.001 0.000 0.959 72 T HN 0.511 nan 8.240 nan 0.000 0.488 73 C N 0.153 119.441 119.300 -0.021 0.000 3.082 73 C HA 0.829 5.289 4.460 -0.000 0.000 0.324 73 C C -1.632 173.351 174.990 -0.012 0.000 1.210 73 C CA -1.159 57.852 59.018 -0.011 0.000 1.366 73 C CB 1.069 28.807 27.740 -0.003 0.000 1.756 73 C HN 0.685 nan 8.230 nan 0.000 0.485 74 I N 3.791 124.359 120.570 -0.004 0.000 2.894 74 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 74 I C -1.332 174.791 176.117 0.009 0.000 1.188 74 I CA -0.401 60.901 61.300 0.003 0.000 1.014 74 I CB 2.037 40.037 38.000 0.000 0.000 1.242 74 I HN 0.575 nan 8.210 nan 0.000 0.430 75 V N 5.769 125.691 119.914 0.014 0.000 3.049 75 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 75 V C -1.187 174.919 176.094 0.021 0.000 1.148 75 V CA -0.161 62.148 62.300 0.015 0.000 0.990 75 V CB 2.087 33.917 31.823 0.012 0.000 1.039 75 V HN 0.895 nan 8.190 nan 0.000 0.430 76 A N 5.873 128.707 122.820 0.023 0.000 2.365 76 A HA 0.921 5.241 4.320 -0.000 0.000 0.318 76 A C -1.362 176.238 177.584 0.026 0.000 1.091 76 A CA -0.598 51.456 52.037 0.028 0.000 0.763 76 A CB 1.394 20.413 19.000 0.032 0.000 1.248 76 A HN 0.642 nan 8.150 nan 0.000 0.442 77 I N 2.156 122.743 120.570 0.028 0.000 2.466 77 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 77 I C 0.815 176.950 176.117 0.030 0.000 1.026 77 I CA -0.251 61.064 61.300 0.025 0.000 1.078 77 I CB 1.040 39.052 38.000 0.020 0.000 1.249 77 I HN 0.792 nan 8.210 nan 0.000 0.429 78 G N 5.131 113.949 108.800 0.029 0.000 2.503 78 G HA2 0.272 4.232 3.960 -0.000 0.000 0.257 78 G HA3 0.272 4.232 3.960 -0.000 0.000 0.257 78 G C 0.304 175.221 174.900 0.028 0.000 1.214 78 G CA -0.387 44.732 45.100 0.032 0.000 0.839 78 G HN 0.741 nan 8.290 nan 0.000 0.559 79 N N -0.602 118.117 118.700 0.032 0.000 2.263 79 N HA 0.065 4.805 4.740 -0.000 0.000 0.239 79 N C 0.357 175.879 175.510 0.019 0.000 1.317 79 N CA -0.086 52.981 53.050 0.028 0.000 0.909 79 N CB 0.087 38.594 38.487 0.034 0.000 1.171 79 N HN 0.580 nan 8.380 nan 0.000 0.492 80 E N -1.570 118.640 120.200 0.016 0.000 2.440 80 E HA -0.250 4.100 4.350 -0.000 0.000 0.246 80 E C -0.943 175.663 176.600 0.010 0.000 1.165 80 E CA 0.932 57.339 56.400 0.011 0.000 0.726 80 E CB -2.022 27.682 29.700 0.008 0.000 1.271 80 E HN 0.695 nan 8.360 nan 0.000 0.397 81 N N -1.398 117.309 118.700 0.011 0.000 2.735 81 N HA -0.283 4.457 4.740 -0.000 0.000 0.248 81 N C 0.507 176.023 175.510 0.010 0.000 1.083 81 N CA 1.371 54.427 53.050 0.010 0.000 0.703 81 N CB -0.781 37.710 38.487 0.008 0.000 1.005 81 N HN 0.497 nan 8.380 nan 0.000 0.550 82 R N 0.471 120.979 120.500 0.012 0.000 2.236 82 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 82 R C 1.685 177.993 176.300 0.013 0.000 1.036 82 R CA 0.815 56.922 56.100 0.012 0.000 1.001 82 R CB 0.008 30.317 30.300 0.015 0.000 0.896 82 R HN 0.493 nan 8.270 nan 0.000 0.464 83 G N 1.457 110.265 108.800 0.013 0.000 2.598 83 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 83 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 83 G C -0.093 174.816 174.900 0.015 0.000 1.302 83 G CA -0.510 44.598 45.100 0.012 0.000 0.903 83 G HN 0.167 nan 8.290 nan 0.000 0.575 84 I N 1.023 121.601 120.570 0.013 0.000 2.598 84 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 84 I C 0.608 176.735 176.117 0.017 0.000 1.140 84 I CA 0.306 61.615 61.300 0.015 0.000 1.420 84 I CB 0.240 38.247 38.000 0.012 0.000 1.387 84 I HN 0.341 nan 8.210 nan 0.000 0.553 85 L N 6.058 127.293 121.223 0.020 0.000 2.333 85 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 85 L C 0.109 176.992 176.870 0.022 0.000 1.004 85 L CA -0.540 54.314 54.840 0.022 0.000 0.820 85 L CB 1.718 43.793 42.059 0.028 0.000 1.247 85 L HN 0.525 nan 8.230 nan 0.000 0.416 86 S N 3.717 119.429 115.700 0.021 0.000 2.562 86 S HA 0.184 4.654 4.470 -0.000 0.000 0.281 86 S C -2.071 172.543 174.600 0.023 0.000 1.333 86 S CA -0.770 57.442 58.200 0.020 0.000 1.052 86 S CB 0.232 63.443 63.200 0.018 0.000 0.884 86 S HN 0.416 nan 8.310 nan 0.000 0.506 87 P HA 0.111 nan 4.420 nan 0.000 0.268 87 P C 0.407 177.721 177.300 0.024 0.000 1.205 87 P CA -0.486 62.629 63.100 0.025 0.000 0.771 87 P CB -0.056 31.659 31.700 0.024 0.000 0.858 88 C N 0.905 120.221 119.300 0.026 0.000 2.705 88 C HA 0.420 4.880 4.460 -0.000 0.000 0.348 88 C C 2.376 177.377 174.990 0.019 0.000 1.386 88 C CA 0.399 59.431 59.018 0.023 0.000 2.361 88 C CB -0.796 26.960 27.740 0.026 0.000 2.486 88 C HN 0.745 nan 8.230 nan 0.000 0.728 89 G N 0.045 108.855 108.800 0.017 0.000 2.442 89 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 89 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 89 G C 1.784 176.691 174.900 0.011 0.000 1.141 89 G CA 0.933 46.041 45.100 0.014 0.000 0.763 89 G HN 0.958 nan 8.290 nan 0.000 0.554 90 R N -0.551 119.954 120.500 0.010 0.000 2.075 90 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 90 R C 2.579 178.884 176.300 0.009 0.000 1.126 90 R CA 1.603 57.707 56.100 0.006 0.000 0.963 90 R CB -0.622 29.678 30.300 0.000 0.000 0.858 90 R HN 0.355 nan 8.270 nan 0.000 0.435 91 C N 0.311 119.620 119.300 0.014 0.000 2.429 91 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 91 C C 2.596 177.600 174.990 0.023 0.000 1.262 91 C CA 0.768 59.798 59.018 0.020 0.000 1.733 91 C CB -0.949 26.806 27.740 0.024 0.000 2.010 91 C HN 0.540 nan 8.230 nan 0.000 0.483 92 R N 0.337 120.849 120.500 0.020 0.000 2.091 92 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 92 R C 2.246 178.557 176.300 0.019 0.000 1.136 92 R CA 1.795 57.907 56.100 0.021 0.000 0.959 92 R CB -0.416 29.894 30.300 0.017 0.000 0.856 92 R HN 0.498 nan 8.270 nan 0.000 0.437 93 Q N 0.630 120.438 119.800 0.013 0.000 2.046 93 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 93 Q C 2.001 178.005 176.000 0.007 0.000 0.975 93 Q CA 1.582 57.389 55.803 0.008 0.000 0.836 93 Q CB -0.043 28.697 28.738 0.004 0.000 0.896 93 Q HN 0.141 nan 8.270 nan 0.000 0.428 94 V N 0.473 120.392 119.914 0.010 0.000 2.343 94 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 94 V C 2.285 178.393 176.094 0.023 0.000 1.051 94 V CA 1.622 63.927 62.300 0.008 0.000 1.036 94 V CB -0.605 31.224 31.823 0.010 0.000 0.654 94 V HN 0.356 nan 8.190 nan 0.000 0.451 95 L N -0.766 120.483 121.223 0.044 0.000 2.017 95 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 95 L C 2.476 179.384 176.870 0.064 0.000 1.073 95 L CA 1.332 56.219 54.840 0.079 0.000 0.745 95 L CB -0.635 41.465 42.059 0.068 0.000 0.894 95 L HN 0.337 nan 8.230 nan 0.000 0.432 96 L N -0.059 121.185 121.223 0.035 0.000 2.042 96 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 96 L C 1.989 178.862 176.870 0.005 0.000 1.076 96 L CA 1.961 56.815 54.840 0.023 0.000 0.749 96 L CB -0.661 41.407 42.059 0.015 0.000 0.893 96 L HN 0.210 nan 8.230 nan 0.000 0.432 97 D N -0.826 119.569 120.400 -0.009 0.000 2.149 97 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 97 D C 2.232 178.489 176.300 -0.073 0.000 0.972 97 D CA 1.471 55.452 54.000 -0.033 0.000 0.835 97 D CB 0.031 40.813 40.800 -0.030 0.000 0.966 97 D HN 0.386 nan 8.370 nan 0.000 0.476 98 L N -0.722 120.437 121.223 -0.107 0.000 2.463 98 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 98 L C 0.385 176.943 176.870 -0.519 0.000 1.088 98 L CA 0.522 55.196 54.840 -0.277 0.000 0.849 98 L CB 0.368 42.259 42.059 -0.280 0.000 1.012 98 L HN 0.037 nan 8.230 nan 0.000 0.468 99 H N -0.194 118.871 119.070 -0.008 0.000 2.439 99 H HA 0.198 4.754 4.556 -0.000 0.000 0.228 99 H C -1.833 173.495 175.328 -0.001 0.000 1.423 99 H CA -1.364 54.681 56.048 -0.005 0.000 1.386 99 H CB 0.790 30.550 29.762 -0.003 0.000 1.641 99 H HN -0.020 nan 8.280 nan 0.000 0.508 100 P HA -0.098 nan 4.420 nan 0.000 0.221 100 P C 1.581 178.911 177.300 0.050 0.000 1.145 100 P CA 0.989 64.114 63.100 0.043 0.000 0.795 100 P CB 0.069 31.779 31.700 0.017 0.000 0.775 101 G N -0.698 108.141 108.800 0.064 0.000 2.920 101 G HA2 0.030 3.990 3.960 -0.000 0.000 0.208 101 G HA3 0.030 3.990 3.960 -0.000 0.000 0.208 101 G C 0.622 175.550 174.900 0.046 0.000 1.159 101 G CA -0.264 44.866 45.100 0.050 0.000 0.784 101 G HN 0.285 nan 8.290 nan 0.000 0.535 102 I N 0.482 121.087 120.570 0.059 0.000 2.720 102 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 102 I C -0.132 176.000 176.117 0.025 0.000 1.090 102 I CA -0.412 60.910 61.300 0.036 0.000 1.384 102 I CB 0.906 38.931 38.000 0.041 0.000 1.420 102 I HN -0.077 nan 8.210 nan 0.000 0.575 103 K N 5.415 125.823 120.400 0.014 0.000 2.156 103 K HA 0.703 5.023 4.320 -0.000 0.000 0.250 103 K C -1.062 175.544 176.600 0.010 0.000 0.955 103 K CA -0.809 55.486 56.287 0.012 0.000 0.855 103 K CB 1.896 34.401 32.500 0.009 0.000 1.101 103 K HN 0.614 nan 8.250 nan 0.000 0.434 104 A N 2.771 125.599 122.820 0.012 0.000 2.330 104 A HA 0.521 4.841 4.320 -0.000 0.000 0.327 104 A C -0.414 177.176 177.584 0.011 0.000 1.155 104 A CA -0.802 51.243 52.037 0.012 0.000 0.803 104 A CB 0.350 19.360 19.000 0.016 0.000 1.208 104 A HN 0.710 nan 8.150 nan 0.000 0.477 105 I N 2.926 123.502 120.570 0.010 0.000 2.396 105 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 105 I C 0.169 176.293 176.117 0.011 0.000 1.056 105 I CA -0.104 61.202 61.300 0.009 0.000 1.365 105 I CB 0.996 39.000 38.000 0.008 0.000 1.407 105 I HN 0.560 nan 8.210 nan 0.000 0.509 106 V N 3.096 123.016 119.914 0.010 0.000 3.158 106 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 106 V C -0.504 175.596 176.094 0.009 0.000 1.181 106 V CA -1.252 61.054 62.300 0.011 0.000 1.054 106 V CB 1.866 33.695 31.823 0.011 0.000 1.085 106 V HN 0.540 nan 8.190 nan 0.000 0.446 107 K N 1.937 122.343 120.400 0.010 0.000 2.276 107 K HA 0.350 4.670 4.320 -0.000 0.000 0.283 107 K C -0.477 176.127 176.600 0.008 0.000 1.044 107 K CA -0.342 55.950 56.287 0.008 0.000 0.944 107 K CB 0.761 33.266 32.500 0.008 0.000 1.012 107 K HN 0.994 nan 8.250 nan 0.000 0.472 108 D N 0.744 121.147 120.400 0.007 0.000 2.398 108 D HA -0.063 4.577 4.640 -0.000 0.000 0.264 108 D C 0.927 177.231 176.300 0.006 0.000 1.263 108 D CA -0.368 53.636 54.000 0.006 0.000 1.037 108 D CB 0.258 41.061 40.800 0.005 0.000 1.101 108 D HN 0.365 nan 8.370 nan 0.000 0.551 109 S N -1.471 114.233 115.700 0.005 0.000 2.442 109 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 109 S C 0.782 175.385 174.600 0.005 0.000 1.007 109 S CA 0.974 59.177 58.200 0.005 0.000 0.965 109 S CB -0.338 62.865 63.200 0.005 0.000 0.773 109 S HN 0.508 nan 8.310 nan 0.000 0.504 110 D N 0.914 121.316 120.400 0.004 0.000 2.363 110 D HA 0.280 4.920 4.640 -0.000 0.000 0.214 110 D C 1.301 177.603 176.300 0.004 0.000 1.093 110 D CA 0.620 54.622 54.000 0.004 0.000 0.837 110 D CB 0.313 41.115 40.800 0.003 0.000 0.948 110 D HN 0.587 nan 8.370 nan 0.000 0.507 111 G N 1.300 110.103 108.800 0.005 0.000 2.143 111 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 111 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 111 G C 0.286 175.189 174.900 0.005 0.000 0.981 111 G CA -0.127 44.976 45.100 0.005 0.000 0.665 111 G HN 0.171 nan 8.290 nan 0.000 0.528 112 Q N 0.120 119.923 119.800 0.005 0.000 2.230 112 Q HA 0.464 4.804 4.340 -0.000 0.000 0.253 112 Q C -2.485 173.518 176.000 0.005 0.000 0.919 112 Q CA -2.084 53.721 55.803 0.004 0.000 0.908 112 Q CB 1.533 30.273 28.738 0.004 0.000 1.245 112 Q HN 0.187 nan 8.270 nan 0.000 0.437 113 P HA 0.091 nan 4.420 nan 0.000 0.268 113 P C -0.551 176.752 177.300 0.005 0.000 1.204 113 P CA 0.200 63.303 63.100 0.005 0.000 0.768 113 P CB 0.687 32.389 31.700 0.004 0.000 0.842 114 T N 1.605 116.162 114.554 0.005 0.000 2.956 114 T HA 0.659 5.009 4.350 -0.000 0.000 0.312 114 T C -1.450 173.254 174.700 0.006 0.000 1.151 114 T CA -0.612 61.492 62.100 0.005 0.000 1.024 114 T CB 0.646 69.517 68.868 0.005 0.000 1.140 114 T HN 0.250 nan 8.240 nan 0.000 0.473 115 A N 3.523 126.346 122.820 0.006 0.000 2.260 115 A HA 0.723 5.043 4.320 -0.000 0.000 0.308 115 A C 0.083 177.672 177.584 0.007 0.000 1.254 115 A CA -0.534 51.507 52.037 0.006 0.000 0.874 115 A CB 0.080 19.083 19.000 0.005 0.000 1.153 115 A HN 1.299 nan 8.150 nan 0.000 0.527 116 V N 1.007 120.927 119.914 0.009 0.000 2.680 116 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 116 V C 0.534 176.635 176.094 0.012 0.000 1.052 116 V CA -0.287 62.019 62.300 0.010 0.000 0.908 116 V CB 1.093 32.922 31.823 0.010 0.000 1.001 116 V HN 1.256 nan 8.190 nan 0.000 0.431 117 G N 2.062 110.870 108.800 0.012 0.000 2.414 117 G HA2 0.241 4.201 3.960 -0.000 0.000 0.236 117 G HA3 0.241 4.201 3.960 -0.000 0.000 0.236 117 G C 0.499 175.408 174.900 0.016 0.000 1.293 117 G CA 0.209 45.318 45.100 0.015 0.000 0.869 117 G HN 1.050 nan 8.290 nan 0.000 0.556 118 I N 1.580 122.163 120.570 0.020 0.000 2.264 118 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 118 I C 2.751 178.879 176.117 0.018 0.000 1.111 118 I CA 1.348 62.661 61.300 0.022 0.000 1.382 118 I CB -0.049 37.969 38.000 0.030 0.000 1.060 118 I HN 0.611 nan 8.210 nan 0.000 0.418 119 R N 0.155 120.665 120.500 0.016 0.000 2.120 119 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 119 R C 1.881 178.188 176.300 0.011 0.000 1.123 119 R CA 1.179 57.287 56.100 0.013 0.000 0.975 119 R CB -0.347 29.960 30.300 0.012 0.000 0.866 119 R HN 0.415 nan 8.270 nan 0.000 0.446 120 E N 0.635 120.842 120.200 0.011 0.000 2.265 120 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 120 E C 1.773 178.380 176.600 0.010 0.000 0.996 120 E CA 0.884 57.290 56.400 0.010 0.000 0.832 120 E CB 0.026 29.732 29.700 0.010 0.000 0.756 120 E HN 0.408 nan 8.360 nan 0.000 0.491 121 L N -0.417 120.813 121.223 0.012 0.000 2.585 121 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 121 L C 0.591 177.468 176.870 0.012 0.000 1.113 121 L CA -0.029 54.818 54.840 0.012 0.000 0.876 121 L CB 0.472 42.540 42.059 0.014 0.000 1.072 121 L HN -0.024 nan 8.230 nan 0.000 0.468 122 L N 1.249 122.479 121.223 0.011 0.000 2.448 122 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 122 L C -2.178 174.697 176.870 0.009 0.000 1.504 122 L CA -1.224 53.622 54.840 0.010 0.000 0.852 122 L CB 0.565 42.630 42.059 0.011 0.000 1.051 122 L HN -0.184 nan 8.230 nan 0.000 0.518 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.104 63.100 0.007 0.000 0.800 123 P CB 0.000 31.704 31.700 0.006 0.000 0.726