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 1v0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKYHGLEKI GEGTYGVVYK AQNNYGETFA LKKIRLEKED EGIPSTTIRE DATA SEQUENCE ISILKELKHS NIVKLYDVIH TKKRLVLVFE HLDQDLKKLL DVCEGGLESV DATA SEQUENCE TAKSFLLQLL NGIAYCHDRR VLHRDLKPQN LLINREGELK IADFGLARAF DATA SEQUENCE GIPVRKYTHE VVTLWYRAPD VLMGSKKYST TIDIWSVGCI FAEMVNGAPL DATA SEQUENCE FPGVSEADQL MRIFRILGTP NSKNWPNVTE LPKYDPNFTV YEPLPWESFL DATA SEQUENCE KGLDESGIDL LSKMLKLDPN QRITAKQALE HAYFKEN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 E N 0.441 120.691 120.200 0.085 0.000 2.735 2 E HA -0.208 4.174 4.350 0.053 0.000 0.261 2 E C -0.779 175.737 176.600 -0.140 0.000 1.137 2 E CA 1.746 58.171 56.400 0.042 0.000 0.754 2 E CB -1.372 28.464 29.700 0.227 0.000 1.352 2 E HN 0.895 nan 8.360 nan 0.000 0.430 3 K N -1.344 119.011 120.400 -0.074 0.000 4.387 3 K HA -0.217 4.134 4.320 0.053 0.000 0.290 3 K C -0.873 175.573 176.600 -0.257 0.000 0.936 3 K CA 0.964 57.181 56.287 -0.117 0.000 0.890 3 K CB -1.745 30.677 32.500 -0.130 0.000 1.617 3 K HN 0.310 nan 8.250 nan 0.000 0.437 4 Y N 0.968 121.307 120.300 0.065 0.000 2.462 4 Y HA 0.567 5.149 4.550 0.053 0.000 0.346 4 Y C 0.929 176.907 175.900 0.130 0.000 0.976 4 Y CA -0.825 57.318 58.100 0.071 0.000 1.044 4 Y CB 1.752 40.191 38.460 -0.034 0.000 1.230 4 Y HN 0.433 nan 8.280 nan 0.000 0.455 5 H N -1.214 117.943 119.070 0.145 0.000 2.960 5 H HA 0.567 5.156 4.556 0.055 0.000 0.338 5 H C 0.526 175.900 175.328 0.076 0.000 1.261 5 H CA -1.543 54.552 56.048 0.077 0.000 1.136 5 H CB 1.561 31.349 29.762 0.043 0.000 1.875 5 H HN 0.795 nan 8.280 nan 0.000 0.550 6 G N 0.710 109.562 108.800 0.085 0.000 2.221 6 G HA2 -0.245 3.746 3.960 0.053 0.000 0.265 6 G HA3 -0.245 3.746 3.960 0.053 0.000 0.265 6 G C 0.201 175.109 174.900 0.013 0.000 1.041 6 G CA 0.327 45.443 45.100 0.027 0.000 0.807 6 G HN 0.567 nan 8.290 nan 0.000 0.502 7 L N -0.710 120.521 121.223 0.014 0.000 2.503 7 L HA 0.377 4.748 4.340 0.053 0.000 0.287 7 L C 0.812 177.767 176.870 0.142 0.000 1.252 7 L CA 0.846 55.706 54.840 0.034 0.000 0.835 7 L CB 0.643 42.599 42.059 -0.172 0.000 1.099 7 L HN 0.481 nan 8.230 nan 0.000 0.516 8 E N 2.105 122.474 120.200 0.281 0.000 2.349 8 E HA 0.119 4.500 4.350 0.053 0.000 0.290 8 E C -1.095 175.616 176.600 0.185 0.000 0.901 8 E CA -0.737 55.788 56.400 0.208 0.000 0.800 8 E CB 1.538 31.291 29.700 0.088 0.000 1.303 8 E HN 0.476 nan 8.360 nan 0.000 0.397 9 K N 4.799 125.244 120.400 0.075 0.000 2.489 9 K HA 0.060 4.412 4.320 0.053 0.000 0.278 9 K C 0.760 177.280 176.600 -0.135 0.000 1.000 9 K CA 0.518 56.640 56.287 -0.275 0.000 1.012 9 K CB 0.299 32.657 32.500 -0.237 0.000 0.903 9 K HN 0.616 nan 8.250 nan 0.000 0.485 10 I N 0.333 120.806 120.570 -0.162 0.000 4.310 10 I HA 0.449 4.651 4.170 0.053 0.000 0.328 10 I C 0.307 176.388 176.117 -0.060 0.000 1.406 10 I CA -0.526 60.739 61.300 -0.058 0.000 1.174 10 I CB 0.916 38.921 38.000 0.007 0.000 1.279 10 I HN 0.721 nan 8.210 nan 0.000 0.471 11 G N 1.337 110.072 108.800 -0.108 0.000 2.341 11 G HA2 0.230 4.222 3.960 0.053 0.000 0.293 11 G HA3 0.230 4.222 3.960 0.053 0.000 0.293 11 G C -1.962 172.883 174.900 -0.091 0.000 1.298 11 G CA -0.659 44.394 45.100 -0.079 0.000 0.868 11 G HN 0.217 nan 8.290 nan 0.000 0.540 12 E N -0.228 119.935 120.200 -0.061 0.000 2.373 12 E HA 0.539 4.921 4.350 0.053 0.000 0.251 12 E C 0.599 177.170 176.600 -0.049 0.000 0.923 12 E CA -0.318 56.066 56.400 -0.027 0.000 0.798 12 E CB 0.689 30.417 29.700 0.047 0.000 1.303 12 E HN 0.935 nan 8.360 nan 0.000 0.412 13 G N 0.909 109.692 108.800 -0.028 0.000 2.651 13 G HA2 0.019 4.010 3.960 0.053 0.000 0.260 13 G HA3 0.019 4.010 3.960 0.053 0.000 0.260 13 G C 1.018 175.898 174.900 -0.034 0.000 1.216 13 G CA 0.237 45.317 45.100 -0.034 0.000 0.913 13 G HN 0.558 nan 8.290 nan 0.000 0.535 14 T N -2.890 111.607 114.554 -0.096 0.000 3.072 14 T HA -0.030 4.352 4.350 0.053 0.000 0.266 14 T C 1.038 175.523 174.700 -0.359 0.000 1.127 14 T CA 1.138 63.105 62.100 -0.222 0.000 1.107 14 T CB -0.316 68.348 68.868 -0.339 0.000 0.910 14 T HN 0.464 nan 8.240 nan 0.000 0.513 15 Y N 0.680 121.001 120.300 0.035 0.000 2.682 15 Y HA 0.558 5.139 4.550 0.052 0.000 0.251 15 Y C 1.292 177.183 175.900 -0.016 0.000 1.172 15 Y CA -0.336 57.760 58.100 -0.006 0.000 1.186 15 Y CB 1.032 39.484 38.460 -0.013 0.000 1.216 15 Y HN 0.573 nan 8.280 nan 0.000 0.540 16 G N -0.225 108.646 108.800 0.118 0.000 2.357 16 G HA2 0.109 4.101 3.960 0.053 0.000 0.289 16 G HA3 0.109 4.101 3.960 0.053 0.000 0.289 16 G C -1.900 173.043 174.900 0.073 0.000 1.302 16 G CA -0.645 44.511 45.100 0.093 0.000 0.936 16 G HN 0.010 nan 8.290 nan 0.000 0.513 17 V N -0.439 119.514 119.914 0.065 0.000 2.785 17 V HA 0.730 4.882 4.120 0.053 0.000 0.300 17 V C 0.127 176.197 176.094 -0.039 0.000 1.062 17 V CA -0.398 61.880 62.300 -0.036 0.000 1.029 17 V CB 1.433 33.190 31.823 -0.109 0.000 1.024 17 V HN 1.100 nan 8.190 nan 0.000 0.477 18 V N 6.810 126.627 119.914 -0.162 0.000 2.495 18 V HA 0.532 4.684 4.120 0.053 0.000 0.298 18 V C -1.031 174.925 176.094 -0.229 0.000 1.031 18 V CA -0.566 61.696 62.300 -0.063 0.000 0.871 18 V CB 1.312 33.134 31.823 -0.001 0.000 0.988 18 V HN 0.847 nan 8.190 nan 0.000 0.432 19 Y N 2.085 122.410 120.300 0.041 0.000 2.485 19 Y HA 0.534 5.117 4.550 0.055 0.000 0.345 19 Y C 0.222 176.112 175.900 -0.016 0.000 0.998 19 Y CA -0.956 57.151 58.100 0.012 0.000 1.059 19 Y CB 1.805 40.266 38.460 0.001 0.000 1.234 19 Y HN 0.490 nan 8.280 nan 0.000 0.461 20 K N 1.899 122.350 120.400 0.085 0.000 2.201 20 K HA 0.828 5.180 4.320 0.053 0.000 0.278 20 K C -1.089 175.504 176.600 -0.011 0.000 1.027 20 K CA -0.214 56.023 56.287 -0.083 0.000 0.909 20 K CB 0.605 32.975 32.500 -0.218 0.000 1.062 20 K HN 0.851 nan 8.250 nan 0.000 0.465 21 A N 3.585 126.399 122.820 -0.010 0.000 2.583 21 A HA 0.462 4.813 4.320 0.053 0.000 0.289 21 A C -1.649 175.982 177.584 0.078 0.000 1.151 21 A CA -0.856 51.194 52.037 0.021 0.000 0.695 21 A CB 1.607 20.631 19.000 0.039 0.000 1.290 21 A HN 0.720 nan 8.150 nan 0.000 0.419 22 Q N 0.314 120.114 119.800 -0.000 0.000 2.413 22 Q HA 0.378 4.750 4.340 0.053 0.000 0.276 22 Q C -0.558 175.490 176.000 0.080 0.000 1.099 22 Q CA -1.144 54.677 55.803 0.030 0.000 0.814 22 Q CB 2.118 30.740 28.738 -0.194 0.000 1.379 22 Q HN 0.873 nan 8.270 nan 0.000 0.436 23 N N 0.371 119.200 118.700 0.215 0.000 2.669 23 N HA 0.123 4.895 4.740 0.053 0.000 0.306 23 N C -0.462 175.190 175.510 0.238 0.000 1.352 23 N CA -0.482 52.589 53.050 0.035 0.000 0.886 23 N CB 0.012 38.474 38.487 -0.042 0.000 1.107 23 N HN 0.381 nan 8.380 nan 0.000 0.534 24 N N -1.576 117.272 118.700 0.246 0.000 2.761 24 N HA 0.273 5.045 4.740 0.053 0.000 0.317 24 N C -1.300 174.273 175.510 0.106 0.000 1.546 24 N CA -0.133 53.019 53.050 0.170 0.000 1.015 24 N CB -0.174 38.320 38.487 0.012 0.000 1.343 24 N HN 0.403 nan 8.380 nan 0.000 0.504 25 Y N -1.885 118.450 120.300 0.059 0.000 2.861 25 Y HA 0.263 4.845 4.550 0.053 0.000 0.284 25 Y C 1.588 177.520 175.900 0.054 0.000 1.006 25 Y CA -0.160 57.968 58.100 0.048 0.000 1.245 25 Y CB 0.520 39.012 38.460 0.053 0.000 1.415 25 Y HN 0.152 nan 8.280 nan 0.000 0.586 26 G N 0.810 109.743 108.800 0.221 0.000 2.302 26 G HA2 -0.334 3.658 3.960 0.053 0.000 0.263 26 G HA3 -0.334 3.658 3.960 0.053 0.000 0.263 26 G C 0.270 175.229 174.900 0.099 0.000 0.995 26 G CA 0.581 45.767 45.100 0.143 0.000 0.622 26 G HN 0.458 nan 8.290 nan 0.000 0.538 27 E N 1.179 121.448 120.200 0.116 0.000 2.384 27 E HA 0.442 4.824 4.350 0.053 0.000 0.266 27 E C -0.182 176.350 176.600 -0.113 0.000 1.012 27 E CA 0.140 56.516 56.400 -0.040 0.000 0.901 27 E CB 0.594 30.224 29.700 -0.117 0.000 0.967 27 E HN 0.141 nan 8.360 nan 0.000 0.435 28 T N 2.695 117.087 114.554 -0.270 0.000 2.909 28 T HA 0.476 4.857 4.350 0.053 0.000 0.289 28 T C -0.651 173.728 174.700 -0.535 0.000 1.005 28 T CA -0.170 61.797 62.100 -0.223 0.000 1.084 28 T CB 0.168 68.962 68.868 -0.124 0.000 0.975 28 T HN 0.320 nan 8.240 nan 0.000 0.509 29 F N -0.156 119.781 119.950 -0.021 0.000 2.685 29 F HA 0.645 5.205 4.527 0.055 0.000 0.315 29 F C -0.212 175.595 175.800 0.012 0.000 1.126 29 F CA -1.385 56.629 58.000 0.022 0.000 0.950 29 F CB 1.443 40.426 39.000 -0.029 0.000 1.360 29 F HN 0.580 nan 8.300 nan 0.000 0.469 30 A N 1.977 125.005 122.820 0.347 0.000 2.271 30 A HA 0.801 5.152 4.320 0.053 0.000 0.317 30 A C -1.298 176.453 177.584 0.277 0.000 1.245 30 A CA -0.520 51.685 52.037 0.281 0.000 0.857 30 A CB 0.373 19.591 19.000 0.362 0.000 1.175 30 A HN 0.700 nan 8.150 nan 0.000 0.512 31 L N 2.746 124.079 121.223 0.184 0.000 2.265 31 L HA 0.440 4.812 4.340 0.053 0.000 0.289 31 L C 0.329 177.346 176.870 0.244 0.000 1.033 31 L CA -0.388 54.529 54.840 0.129 0.000 0.814 31 L CB 1.450 43.496 42.059 -0.022 0.000 1.203 31 L HN 0.744 nan 8.230 nan 0.000 0.423 32 K N 4.645 125.210 120.400 0.274 0.000 2.316 32 K HA 0.280 4.632 4.320 0.053 0.000 0.267 32 K C -0.509 176.218 176.600 0.212 0.000 1.025 32 K CA -0.660 55.794 56.287 0.279 0.000 0.896 32 K CB 0.868 33.596 32.500 0.379 0.000 1.124 32 K HN 0.427 nan 8.250 nan 0.000 0.451 33 K N 5.186 125.707 120.400 0.202 0.000 2.349 33 K HA 0.146 4.498 4.320 0.053 0.000 0.289 33 K C -0.148 176.514 176.600 0.103 0.000 1.064 33 K CA -0.492 55.880 56.287 0.143 0.000 0.947 33 K CB 0.493 33.096 32.500 0.172 0.000 1.007 33 K HN 0.497 nan 8.250 nan 0.000 0.478 34 I N 4.504 125.102 120.570 0.045 0.000 2.308 34 I HA 0.151 4.352 4.170 0.053 0.000 0.293 34 I C 0.596 176.659 176.117 -0.091 0.000 1.078 34 I CA -0.034 61.227 61.300 -0.066 0.000 1.292 34 I CB 0.304 38.163 38.000 -0.234 0.000 1.423 34 I HN 0.438 nan 8.210 nan 0.000 0.493 35 R N 5.702 126.175 120.500 -0.046 0.000 2.229 35 R HA 0.572 4.944 4.340 0.053 0.000 0.328 35 R C -1.181 175.083 176.300 -0.060 0.000 1.009 35 R CA -0.572 55.513 56.100 -0.025 0.000 0.864 35 R CB 1.118 31.431 30.300 0.021 0.000 1.085 35 R HN 0.453 nan 8.270 nan 0.000 0.453 36 L N 2.306 123.480 121.223 -0.082 0.000 2.230 36 L HA 0.334 4.706 4.340 0.053 0.000 0.255 36 L C 1.019 177.886 176.870 -0.006 0.000 1.039 36 L CA -0.269 54.513 54.840 -0.097 0.000 0.846 36 L CB 1.598 43.519 42.059 -0.231 0.000 1.419 36 L HN 0.635 nan 8.230 nan 0.000 0.435 37 E N 0.837 121.057 120.200 0.032 0.000 2.094 37 E HA -0.231 4.150 4.350 0.053 0.000 0.232 37 E C -0.085 176.533 176.600 0.030 0.000 1.055 37 E CA 1.919 58.349 56.400 0.051 0.000 0.923 37 E CB -0.436 29.307 29.700 0.072 0.000 0.815 37 E HN 0.297 nan 8.360 nan 0.000 0.502 38 K N 0.811 121.227 120.400 0.027 0.000 2.334 38 K HA 0.167 4.519 4.320 0.053 0.000 0.265 38 K C 0.670 177.280 176.600 0.017 0.000 1.039 38 K CA -0.003 56.297 56.287 0.022 0.000 0.920 38 K CB 1.558 34.074 32.500 0.026 0.000 1.160 38 K HN 0.137 nan 8.250 nan 0.000 0.451 39 E N 1.730 121.938 120.200 0.013 0.000 2.158 39 E HA -0.180 4.202 4.350 0.053 0.000 0.191 39 E C 0.701 177.311 176.600 0.017 0.000 0.982 39 E CA 1.022 57.428 56.400 0.011 0.000 0.823 39 E CB 0.286 29.991 29.700 0.008 0.000 0.766 39 E HN 0.562 nan 8.360 nan 0.000 0.468 40 D N 0.211 120.621 120.400 0.017 0.000 2.355 40 D HA -0.080 4.592 4.640 0.053 0.000 0.218 40 D C 0.901 177.214 176.300 0.021 0.000 1.004 40 D CA 0.430 54.440 54.000 0.017 0.000 0.880 40 D CB 0.183 40.991 40.800 0.014 0.000 0.911 40 D HN 0.111 nan 8.370 nan 0.000 0.528 41 E N 0.093 120.307 120.200 0.023 0.000 2.465 41 E HA 0.257 4.638 4.350 0.053 0.000 0.191 41 E C 1.168 177.788 176.600 0.033 0.000 1.053 41 E CA 0.289 56.705 56.400 0.026 0.000 0.869 41 E CB 0.076 29.791 29.700 0.025 0.000 0.977 41 E HN 0.298 nan 8.360 nan 0.000 0.483 42 G N 1.346 110.171 108.800 0.040 0.000 2.782 42 G HA2 -0.265 3.727 3.960 0.053 0.000 0.228 42 G HA3 -0.265 3.727 3.960 0.053 0.000 0.228 42 G C -0.556 174.381 174.900 0.061 0.000 1.372 42 G CA -0.531 44.605 45.100 0.061 0.000 0.862 42 G HN 0.121 nan 8.290 nan 0.000 0.547 43 I N 2.255 122.874 120.570 0.082 0.000 2.354 43 I HA 0.432 4.633 4.170 0.053 0.000 0.286 43 I C -1.734 174.373 176.117 -0.015 0.000 1.007 43 I CA -1.730 59.587 61.300 0.028 0.000 1.167 43 I CB 1.614 39.612 38.000 -0.003 0.000 1.320 43 I HN 0.350 nan 8.210 nan 0.000 0.458 44 P HA 0.163 nan 4.420 nan 0.000 0.267 44 P C 0.652 177.922 177.300 -0.050 0.000 1.200 44 P CA -0.008 63.085 63.100 -0.012 0.000 0.772 44 P CB 0.656 32.359 31.700 0.005 0.000 0.855 45 S N 0.429 116.104 115.700 -0.042 0.000 2.402 45 S HA -0.133 4.369 4.470 0.053 0.000 0.229 45 S C 1.757 176.326 174.600 -0.051 0.000 1.021 45 S CA 1.771 59.937 58.200 -0.057 0.000 0.974 45 S CB -0.881 62.302 63.200 -0.028 0.000 0.800 45 S HN 0.764 nan 8.310 nan 0.000 0.484 46 T N -0.197 114.337 114.554 -0.034 0.000 2.867 46 T HA -0.079 4.303 4.350 0.053 0.000 0.268 46 T C 1.826 176.500 174.700 -0.043 0.000 1.057 46 T CA 1.651 63.732 62.100 -0.033 0.000 1.136 46 T CB -0.885 67.970 68.868 -0.021 0.000 0.874 46 T HN 0.267 nan 8.240 nan 0.000 0.466 47 T N 2.576 117.107 114.554 -0.038 0.000 2.701 47 T HA 0.021 4.402 4.350 0.053 0.000 0.263 47 T C 1.910 176.572 174.700 -0.064 0.000 1.040 47 T CA 1.068 63.147 62.100 -0.035 0.000 1.147 47 T CB -0.336 68.551 68.868 0.031 0.000 0.865 47 T HN 0.214 nan 8.240 nan 0.000 0.426 48 I N 1.462 121.982 120.570 -0.082 0.000 2.151 48 I HA -0.166 4.036 4.170 0.053 0.000 0.243 48 I C 2.516 178.587 176.117 -0.076 0.000 1.080 48 I CA 1.519 62.759 61.300 -0.100 0.000 1.339 48 I CB -1.104 36.799 38.000 -0.161 0.000 1.039 48 I HN 0.232 nan 8.210 nan 0.000 0.409 49 R N 0.355 120.815 120.500 -0.067 0.000 2.073 49 R HA -0.168 4.204 4.340 0.053 0.000 0.234 49 R C 2.228 178.490 176.300 -0.062 0.000 1.134 49 R CA 1.402 57.469 56.100 -0.054 0.000 0.952 49 R CB -0.196 30.078 30.300 -0.043 0.000 0.850 49 R HN 0.481 nan 8.270 nan 0.000 0.433 50 E N 0.326 120.481 120.200 -0.076 0.000 2.085 50 E HA -0.206 4.176 4.350 0.053 0.000 0.194 50 E C 2.008 178.540 176.600 -0.115 0.000 0.994 50 E CA 1.274 57.620 56.400 -0.091 0.000 0.801 50 E CB -0.119 29.517 29.700 -0.106 0.000 0.743 50 E HN 0.342 nan 8.360 nan 0.000 0.453 51 I N 0.812 121.295 120.570 -0.144 0.000 2.252 51 I HA -0.243 3.959 4.170 0.053 0.000 0.245 51 I C 2.333 178.395 176.117 -0.091 0.000 1.102 51 I CA 0.818 62.027 61.300 -0.153 0.000 1.385 51 I CB -0.145 37.763 38.000 -0.153 0.000 1.064 51 I HN -0.018 nan 8.210 nan 0.000 0.414 52 S N 0.685 116.342 115.700 -0.071 0.000 2.399 52 S HA -0.161 4.340 4.470 0.053 0.000 0.231 52 S C 1.979 176.553 174.600 -0.043 0.000 1.022 52 S CA 1.084 59.252 58.200 -0.053 0.000 0.983 52 S CB -0.358 62.817 63.200 -0.041 0.000 0.803 52 S HN 0.339 nan 8.310 nan 0.000 0.480 53 I N 1.802 122.346 120.570 -0.043 0.000 2.614 53 I HA -0.010 4.191 4.170 0.053 0.000 0.258 53 I C 1.512 177.617 176.117 -0.021 0.000 1.189 53 I CA 0.869 62.151 61.300 -0.031 0.000 1.462 53 I CB -0.266 37.715 38.000 -0.032 0.000 1.092 53 I HN 0.222 nan 8.210 nan 0.000 0.442 54 L N -0.069 121.140 121.223 -0.023 0.000 2.450 54 L HA -0.167 4.205 4.340 0.053 0.000 0.224 54 L C 2.145 179.023 176.870 0.013 0.000 1.149 54 L CA 0.833 55.677 54.840 0.007 0.000 0.816 54 L CB -0.794 41.275 42.059 0.017 0.000 0.932 54 L HN 0.173 nan 8.230 nan 0.000 0.449 55 K N 0.401 120.791 120.400 -0.017 0.000 2.442 55 K HA -0.139 4.212 4.320 0.053 0.000 0.198 55 K C 1.435 178.029 176.600 -0.011 0.000 1.042 55 K CA 0.872 57.141 56.287 -0.031 0.000 0.958 55 K CB 0.007 32.481 32.500 -0.043 0.000 0.766 55 K HN 0.483 nan 8.250 nan 0.000 0.474 56 E N 0.595 120.802 120.200 0.011 0.000 2.481 56 E HA 0.002 4.383 4.350 0.053 0.000 0.195 56 E C -0.066 176.593 176.600 0.098 0.000 1.047 56 E CA 0.057 56.478 56.400 0.034 0.000 0.867 56 E CB 0.128 29.840 29.700 0.020 0.000 0.858 56 E HN 0.222 nan 8.360 nan 0.000 0.513 57 L N 2.509 123.801 121.223 0.113 0.000 2.454 57 L HA 0.137 4.509 4.340 0.053 0.000 0.284 57 L C -0.103 176.845 176.870 0.131 0.000 1.139 57 L CA 0.280 55.266 54.840 0.243 0.000 0.911 57 L CB -0.058 42.121 42.059 0.200 0.000 1.262 57 L HN -0.167 nan 8.230 nan 0.000 0.453 58 K N 3.523 123.992 120.400 0.115 0.000 2.521 58 K HA 0.452 4.803 4.320 0.053 0.000 0.248 58 K C -0.912 175.507 176.600 -0.301 0.000 0.978 58 K CA -0.624 55.619 56.287 -0.073 0.000 0.947 58 K CB 1.425 33.910 32.500 -0.024 0.000 1.165 58 K HN 0.399 nan 8.250 nan 0.000 0.445 59 H N 0.612 119.390 119.070 -0.487 0.000 3.046 59 H HA 0.055 4.641 4.556 0.051 0.000 0.361 59 H C 0.482 175.619 175.328 -0.318 0.000 1.235 59 H CA -0.261 55.431 56.048 -0.592 0.000 1.146 59 H CB 2.081 31.165 29.762 -1.130 0.000 1.859 59 H HN 0.509 nan 8.280 nan 0.000 0.548 60 S N 1.999 117.382 115.700 -0.528 0.000 2.442 60 S HA -0.098 4.404 4.470 0.053 0.000 0.236 60 S C 0.603 175.182 174.600 -0.035 0.000 1.007 60 S CA 1.036 59.091 58.200 -0.243 0.000 0.965 60 S CB 0.037 63.059 63.200 -0.297 0.000 0.773 60 S HN 0.606 nan 8.310 nan 0.000 0.504 61 N N 0.864 119.684 118.700 0.200 0.000 2.275 61 N HA 0.326 5.098 4.740 0.053 0.000 0.236 61 N C -0.906 174.632 175.510 0.046 0.000 1.154 61 N CA -0.029 53.084 53.050 0.106 0.000 0.866 61 N CB 0.675 39.222 38.487 0.100 0.000 1.093 61 N HN 0.365 nan 8.380 nan 0.000 0.515 62 I N 1.453 122.044 120.570 0.034 0.000 2.436 62 I HA 0.242 4.444 4.170 0.053 0.000 0.289 62 I C 0.316 176.458 176.117 0.041 0.000 1.010 62 I CA -0.884 60.431 61.300 0.025 0.000 1.098 62 I CB 2.066 40.049 38.000 -0.028 0.000 1.266 62 I HN -0.326 nan 8.210 nan 0.000 0.434 63 V N 6.609 126.562 119.914 0.065 0.000 2.475 63 V HA -0.055 4.096 4.120 0.053 0.000 0.292 63 V C 0.946 177.143 176.094 0.172 0.000 1.003 63 V CA -0.008 62.346 62.300 0.089 0.000 1.120 63 V CB -0.003 31.834 31.823 0.023 0.000 0.937 63 V HN 0.671 nan 8.190 nan 0.000 0.476 64 K N 4.757 125.230 120.400 0.123 0.000 2.401 64 K HA 0.238 4.590 4.320 0.053 0.000 0.278 64 K C -0.577 176.081 176.600 0.097 0.000 1.018 64 K CA -0.646 55.648 56.287 0.012 0.000 0.981 64 K CB 0.627 33.003 32.500 -0.207 0.000 0.933 64 K HN 0.498 nan 8.250 nan 0.000 0.477 65 L N 5.817 127.037 121.223 -0.005 0.000 2.264 65 L HA 0.203 4.575 4.340 0.053 0.000 0.289 65 L C -0.589 176.144 176.870 -0.228 0.000 1.044 65 L CA 0.175 54.920 54.840 -0.158 0.000 0.807 65 L CB 0.756 42.719 42.059 -0.160 0.000 1.192 65 L HN 0.742 nan 8.230 nan 0.000 0.425 66 Y N 1.682 121.927 120.300 -0.092 0.000 2.479 66 Y HA 0.310 4.891 4.550 0.050 0.000 0.283 66 Y C 0.424 176.269 175.900 -0.090 0.000 1.109 66 Y CA 0.014 58.093 58.100 -0.035 0.000 1.239 66 Y CB 0.608 39.090 38.460 0.035 0.000 1.108 66 Y HN 0.612 nan 8.280 nan 0.000 0.548 67 D N -1.564 118.834 120.400 -0.004 0.000 2.663 67 D HA 0.360 5.031 4.640 0.053 0.000 0.233 67 D C -1.783 174.459 176.300 -0.096 0.000 1.240 67 D CA -0.342 53.636 54.000 -0.037 0.000 0.774 67 D CB 2.183 42.974 40.800 -0.014 0.000 1.443 67 D HN -0.295 nan 8.370 nan 0.000 0.441 68 V N 3.432 123.314 119.914 -0.054 0.000 2.376 68 V HA 0.472 4.623 4.120 0.053 0.000 0.287 68 V C 0.040 176.141 176.094 0.011 0.000 1.015 68 V CA -0.571 61.706 62.300 -0.039 0.000 0.834 68 V CB 1.163 32.967 31.823 -0.032 0.000 1.001 68 V HN 0.444 nan 8.190 nan 0.000 0.428 69 I N 4.753 125.334 120.570 0.019 0.000 2.307 69 I HA 0.360 4.562 4.170 0.053 0.000 0.289 69 I C -0.395 175.787 176.117 0.107 0.000 1.021 69 I CA -0.440 60.890 61.300 0.051 0.000 1.224 69 I CB 0.857 38.870 38.000 0.021 0.000 1.376 69 I HN 0.632 nan 8.210 nan 0.000 0.470 70 H N 5.685 124.757 119.070 0.004 0.000 2.638 70 H HA 0.493 5.081 4.556 0.052 0.000 0.303 70 H C -0.721 174.612 175.328 0.007 0.000 1.034 70 H CA -0.564 55.490 56.048 0.009 0.000 1.225 70 H CB 0.819 30.588 29.762 0.012 0.000 1.394 70 H HN 0.625 nan 8.280 nan 0.000 0.477 71 T N 1.672 116.078 114.554 -0.246 0.000 2.893 71 T HA 0.328 4.710 4.350 0.053 0.000 0.291 71 T C -0.401 174.133 174.700 -0.278 0.000 1.028 71 T CA -1.352 60.584 62.100 -0.274 0.000 0.995 71 T CB 1.289 70.089 68.868 -0.113 0.000 1.051 71 T HN 0.578 nan 8.240 nan 0.000 0.470 72 K N 2.814 123.067 120.400 -0.245 0.000 2.355 72 K HA -0.187 4.165 4.320 0.053 0.000 0.238 72 K C -0.108 176.443 176.600 -0.082 0.000 1.303 72 K CA 0.704 56.904 56.287 -0.146 0.000 1.264 72 K CB -0.625 31.824 32.500 -0.085 0.000 0.752 72 K HN 0.695 nan 8.250 nan 0.000 0.542 73 K N 1.544 121.913 120.400 -0.051 0.000 3.689 73 K HA -0.258 4.094 4.320 0.053 0.000 0.276 73 K C -0.664 175.944 176.600 0.013 0.000 0.932 73 K CA 0.862 57.161 56.287 0.019 0.000 0.758 73 K CB -0.799 31.712 32.500 0.018 0.000 1.500 73 K HN 0.582 nan 8.250 nan 0.000 0.448 74 R N 0.724 121.239 120.500 0.025 0.000 2.983 74 R HA 0.161 4.533 4.340 0.053 0.000 0.290 74 R C -1.664 174.676 176.300 0.067 0.000 1.327 74 R CA -0.845 55.269 56.100 0.023 0.000 1.062 74 R CB 0.762 31.055 30.300 -0.012 0.000 1.307 74 R HN 0.081 nan 8.270 nan 0.000 0.389 75 L N 3.833 125.104 121.223 0.080 0.000 2.305 75 L HA 0.566 4.937 4.340 0.053 0.000 0.284 75 L C -1.078 175.831 176.870 0.065 0.000 1.013 75 L CA -0.605 54.298 54.840 0.105 0.000 0.819 75 L CB 1.957 44.075 42.059 0.099 0.000 1.227 75 L HN 0.296 nan 8.230 nan 0.000 0.417 76 V N 6.202 126.148 119.914 0.052 0.000 2.540 76 V HA 0.487 4.639 4.120 0.053 0.000 0.302 76 V C -0.212 175.877 176.094 -0.008 0.000 1.035 76 V CA -0.689 61.625 62.300 0.024 0.000 0.873 76 V CB 1.826 33.636 31.823 -0.022 0.000 0.992 76 V HN 0.553 nan 8.190 nan 0.000 0.428 77 L N 4.750 125.976 121.223 0.004 0.000 2.296 77 L HA 0.582 4.954 4.340 0.053 0.000 0.286 77 L C -0.612 176.126 176.870 -0.220 0.000 1.023 77 L CA -0.795 53.960 54.840 -0.142 0.000 0.812 77 L CB 1.937 43.956 42.059 -0.066 0.000 1.223 77 L HN 0.384 nan 8.230 nan 0.000 0.421 78 V N 4.064 123.779 119.914 -0.330 0.000 2.348 78 V HA 0.387 4.539 4.120 0.053 0.000 0.270 78 V C -0.232 175.799 176.094 -0.105 0.000 1.037 78 V CA -0.179 61.989 62.300 -0.219 0.000 0.872 78 V CB 0.700 32.349 31.823 -0.289 0.000 1.002 78 V HN 0.412 nan 8.190 nan 0.000 0.464 79 F N 1.548 121.668 119.950 0.284 0.000 2.575 79 F HA 0.454 5.016 4.527 0.057 0.000 0.330 79 F C 0.656 176.757 175.800 0.501 0.000 1.056 79 F CA -0.921 57.297 58.000 0.364 0.000 0.964 79 F CB 1.442 40.574 39.000 0.220 0.000 1.258 79 F HN 0.479 nan 8.300 nan 0.000 0.484 80 E N 0.842 121.475 120.200 0.723 0.000 2.442 80 E HA -0.066 4.316 4.350 0.053 0.000 0.262 80 E C -1.298 175.517 176.600 0.358 0.000 1.004 80 E CA -0.136 56.576 56.400 0.520 0.000 0.928 80 E CB 0.453 30.361 29.700 0.345 0.000 0.937 80 E HN 0.589 nan 8.360 nan 0.000 0.446 81 H N 3.642 122.792 119.070 0.133 0.000 2.459 81 H HA 0.453 5.044 4.556 0.058 0.000 0.332 81 H C -1.453 173.893 175.328 0.031 0.000 1.094 81 H CA -0.546 55.549 56.048 0.078 0.000 1.224 81 H CB 0.640 30.425 29.762 0.039 0.000 1.449 81 H HN 0.350 nan 8.280 nan 0.000 0.484 82 L N 3.966 124.788 121.223 -0.669 0.000 2.381 82 L HA 0.229 4.601 4.340 0.053 0.000 0.268 82 L C 0.616 177.096 176.870 -0.649 0.000 0.997 82 L CA -0.366 54.134 54.840 -0.567 0.000 0.818 82 L CB 2.134 44.045 42.059 -0.245 0.000 1.310 82 L HN 0.748 nan 8.230 nan 0.000 0.416 83 D N -0.040 120.127 120.400 -0.389 0.000 2.339 83 D HA 0.080 4.752 4.640 0.053 0.000 0.217 83 D C -0.067 176.189 176.300 -0.072 0.000 1.050 83 D CA 0.426 54.331 54.000 -0.159 0.000 0.856 83 D CB 0.570 41.344 40.800 -0.043 0.000 0.922 83 D HN 0.487 nan 8.370 nan 0.000 0.518 84 Q N -0.027 119.714 119.800 -0.098 0.000 2.511 84 Q HA 0.392 4.763 4.340 0.053 0.000 0.289 84 Q C -2.074 173.871 176.000 -0.091 0.000 1.021 84 Q CA -0.894 54.870 55.803 -0.066 0.000 0.785 84 Q CB 1.807 30.517 28.738 -0.046 0.000 1.472 84 Q HN 0.065 nan 8.270 nan 0.000 0.411 85 D N 0.408 120.762 120.400 -0.077 0.000 2.581 85 D HA 0.259 4.930 4.640 0.053 0.000 0.232 85 D C -0.018 176.229 176.300 -0.089 0.000 1.143 85 D CA -0.799 53.140 54.000 -0.102 0.000 0.881 85 D CB 0.798 41.544 40.800 -0.090 0.000 1.500 85 D HN 0.465 nan 8.370 nan 0.000 0.458 86 L N 1.144 122.295 121.223 -0.120 0.000 2.127 86 L HA -0.067 4.305 4.340 0.053 0.000 0.211 86 L C 2.056 178.918 176.870 -0.013 0.000 1.089 86 L CA 1.846 56.640 54.840 -0.076 0.000 0.757 86 L CB -0.636 41.358 42.059 -0.108 0.000 0.899 86 L HN 0.704 nan 8.230 nan 0.000 0.434 87 K N -0.495 119.891 120.400 -0.025 0.000 2.057 87 K HA -0.257 4.094 4.320 0.053 0.000 0.207 87 K C 2.258 178.874 176.600 0.026 0.000 1.049 87 K CA 1.692 57.987 56.287 0.013 0.000 0.931 87 K CB -0.075 32.425 32.500 -0.000 0.000 0.714 87 K HN 0.223 nan 8.250 nan 0.000 0.440 88 K N 0.454 120.858 120.400 0.007 0.000 2.097 88 K HA -0.122 4.229 4.320 0.053 0.000 0.206 88 K C 2.042 178.660 176.600 0.029 0.000 1.049 88 K CA 0.989 57.285 56.287 0.015 0.000 0.933 88 K CB -0.132 32.370 32.500 0.002 0.000 0.717 88 K HN 0.091 nan 8.250 nan 0.000 0.442 89 L N 0.776 122.020 121.223 0.034 0.000 2.056 89 L HA -0.073 4.299 4.340 0.053 0.000 0.207 89 L C 1.613 178.522 176.870 0.066 0.000 1.078 89 L CA 1.565 56.439 54.840 0.058 0.000 0.749 89 L CB -0.264 41.846 42.059 0.085 0.000 0.901 89 L HN 0.175 nan 8.230 nan 0.000 0.433 90 L N -0.884 120.380 121.223 0.069 0.000 2.093 90 L HA -0.162 4.210 4.340 0.053 0.000 0.208 90 L C 2.163 179.067 176.870 0.057 0.000 1.085 90 L CA 0.924 55.806 54.840 0.069 0.000 0.755 90 L CB -0.721 41.386 42.059 0.081 0.000 0.904 90 L HN 0.236 nan 8.230 nan 0.000 0.435 91 D N -0.116 120.318 120.400 0.057 0.000 2.123 91 D HA -0.160 4.512 4.640 0.053 0.000 0.196 91 D C 2.167 178.491 176.300 0.040 0.000 0.992 91 D CA 1.774 55.805 54.000 0.052 0.000 0.833 91 D CB -0.068 40.763 40.800 0.052 0.000 0.954 91 D HN 0.330 nan 8.370 nan 0.000 0.455 92 V N -1.577 118.360 119.914 0.038 0.000 3.235 92 V HA 0.096 4.248 4.120 0.053 0.000 0.259 92 V C 1.065 177.176 176.094 0.028 0.000 1.133 92 V CA -0.119 62.199 62.300 0.031 0.000 1.128 92 V CB -0.740 31.101 31.823 0.030 0.000 0.757 92 V HN 0.002 nan 8.190 nan 0.000 0.469 93 C N 1.213 120.532 119.300 0.031 0.000 2.443 93 C HA 0.541 5.033 4.460 0.053 0.000 0.369 93 C C 0.330 175.331 174.990 0.018 0.000 1.241 93 C CA -0.334 58.699 59.018 0.026 0.000 2.413 93 C CB 0.491 28.251 27.740 0.033 0.000 2.451 93 C HN 0.670 nan 8.230 nan 0.000 0.595 94 E N -0.119 120.088 120.200 0.011 0.000 2.165 94 E HA 0.452 4.834 4.350 0.053 0.000 0.266 94 E C 0.605 177.205 176.600 -0.000 0.000 0.889 94 E CA 0.406 56.809 56.400 0.004 0.000 0.756 94 E CB 0.964 30.665 29.700 0.002 0.000 1.131 94 E HN 1.055 nan 8.360 nan 0.000 0.411 95 G N 3.071 111.868 108.800 -0.005 0.000 2.159 95 G HA2 -0.225 3.766 3.960 0.053 0.000 0.256 95 G HA3 -0.225 3.766 3.960 0.053 0.000 0.256 95 G C 0.653 175.550 174.900 -0.005 0.000 0.977 95 G CA 0.116 45.210 45.100 -0.010 0.000 0.652 95 G HN 1.382 nan 8.290 nan 0.000 0.531 96 G N -1.326 107.477 108.800 0.006 0.000 2.545 96 G HA2 0.091 4.083 3.960 0.053 0.000 0.216 96 G HA3 0.091 4.083 3.960 0.053 0.000 0.216 96 G C -0.183 174.729 174.900 0.020 0.000 1.314 96 G CA -0.251 44.860 45.100 0.018 0.000 0.906 96 G HN 1.211 nan 8.290 nan 0.000 0.563 97 L N 0.839 122.077 121.223 0.024 0.000 2.352 97 L HA 0.596 4.968 4.340 0.053 0.000 0.269 97 L C 0.858 177.717 176.870 -0.019 0.000 1.034 97 L CA -0.860 53.980 54.840 0.001 0.000 0.806 97 L CB 1.546 43.601 42.059 -0.006 0.000 1.244 97 L HN 0.946 nan 8.230 nan 0.000 0.447 98 E N -0.274 119.899 120.200 -0.046 0.000 2.383 98 E HA 0.058 4.440 4.350 0.053 0.000 0.264 98 E C 0.864 177.435 176.600 -0.048 0.000 1.050 98 E CA -0.037 56.337 56.400 -0.043 0.000 0.896 98 E CB 0.919 30.589 29.700 -0.050 0.000 0.982 98 E HN 0.595 nan 8.360 nan 0.000 0.424 99 S N 2.192 117.877 115.700 -0.025 0.000 2.365 99 S HA -0.244 4.258 4.470 0.053 0.000 0.225 99 S C 1.778 176.356 174.600 -0.036 0.000 1.039 99 S CA 1.341 59.541 58.200 0.000 0.000 1.033 99 S CB -0.943 62.261 63.200 0.007 0.000 0.887 99 S HN 0.421 nan 8.310 nan 0.000 0.447 100 V N 2.117 121.989 119.914 -0.069 0.000 2.469 100 V HA -0.162 3.989 4.120 0.053 0.000 0.251 100 V C 2.824 178.835 176.094 -0.139 0.000 1.064 100 V CA 2.251 64.494 62.300 -0.095 0.000 1.066 100 V CB -1.520 30.253 31.823 -0.083 0.000 0.667 100 V HN 0.642 nan 8.190 nan 0.000 0.461 101 T N 0.018 114.453 114.554 -0.199 0.000 2.851 101 T HA 0.013 4.394 4.350 0.053 0.000 0.262 101 T C 2.110 176.522 174.700 -0.479 0.000 1.043 101 T CA 1.253 63.105 62.100 -0.413 0.000 1.140 101 T CB -0.289 68.300 68.868 -0.464 0.000 0.872 101 T HN 0.552 nan 8.240 nan 0.000 0.446 102 A N 1.979 124.672 122.820 -0.213 0.000 1.883 102 A HA -0.163 4.189 4.320 0.053 0.000 0.217 102 A C 2.215 179.822 177.584 0.039 0.000 1.186 102 A CA 2.033 54.048 52.037 -0.036 0.000 0.624 102 A CB -0.572 18.492 19.000 0.107 0.000 0.822 102 A HN 0.462 nan 8.150 nan 0.000 0.444 103 K N -0.424 120.002 120.400 0.043 0.000 2.009 103 K HA -0.172 4.180 4.320 0.053 0.000 0.210 103 K C 2.411 179.101 176.600 0.151 0.000 1.049 103 K CA 1.751 58.092 56.287 0.091 0.000 0.929 103 K CB -0.296 32.133 32.500 -0.119 0.000 0.714 103 K HN 0.437 nan 8.250 nan 0.000 0.440 104 S N -0.074 115.646 115.700 0.032 0.000 2.359 104 S HA -0.132 4.370 4.470 0.053 0.000 0.224 104 S C 1.844 176.570 174.600 0.210 0.000 1.035 104 S CA 1.187 59.429 58.200 0.069 0.000 1.018 104 S CB -0.472 62.723 63.200 -0.009 0.000 0.876 104 S HN 0.435 nan 8.310 nan 0.000 0.448 105 F N 0.440 120.408 119.950 0.030 0.000 2.102 105 F HA -0.110 4.417 4.527 0.001 0.000 0.298 105 F C 2.318 178.121 175.800 0.003 0.000 1.105 105 F CA 0.611 58.617 58.000 0.010 0.000 1.239 105 F CB -0.321 38.686 39.000 0.012 0.000 0.991 105 F HN 0.287 nan 8.300 nan 0.000 0.474 106 L N 0.374 121.722 121.223 0.208 0.000 2.012 106 L HA -0.227 4.145 4.340 0.053 0.000 0.210 106 L C 2.223 179.157 176.870 0.105 0.000 1.073 106 L CA 1.401 56.302 54.840 0.102 0.000 0.748 106 L CB -0.968 41.071 42.059 -0.034 0.000 0.891 106 L HN 0.084 nan 8.230 nan 0.000 0.431 107 L N -0.575 120.720 121.223 0.121 0.000 2.013 107 L HA -0.288 4.084 4.340 0.053 0.000 0.212 107 L C 2.490 179.263 176.870 -0.161 0.000 1.073 107 L CA 1.969 56.650 54.840 -0.266 0.000 0.753 107 L CB -0.726 41.182 42.059 -0.252 0.000 0.890 107 L HN 0.448 nan 8.230 nan 0.000 0.432 108 Q N -1.256 118.526 119.800 -0.031 0.000 2.119 108 Q HA -0.187 4.185 4.340 0.053 0.000 0.201 108 Q C 2.191 178.174 176.000 -0.027 0.000 0.972 108 Q CA 1.525 57.320 55.803 -0.012 0.000 0.847 108 Q CB -0.332 28.426 28.738 0.033 0.000 0.903 108 Q HN 0.510 nan 8.270 nan 0.000 0.433 109 L N 0.630 121.841 121.223 -0.020 0.000 2.017 109 L HA -0.167 4.205 4.340 0.053 0.000 0.208 109 L C 1.901 178.740 176.870 -0.052 0.000 1.073 109 L CA 1.635 56.457 54.840 -0.030 0.000 0.745 109 L CB -0.431 41.615 42.059 -0.021 0.000 0.894 109 L HN 0.178 nan 8.230 nan 0.000 0.432 110 L N -0.277 120.902 121.223 -0.073 0.000 2.046 110 L HA -0.224 4.148 4.340 0.053 0.000 0.208 110 L C 2.461 179.253 176.870 -0.129 0.000 1.077 110 L CA 1.334 56.116 54.840 -0.098 0.000 0.747 110 L CB -0.883 41.110 42.059 -0.110 0.000 0.896 110 L HN 0.399 nan 8.230 nan 0.000 0.432 111 N N 0.337 118.958 118.700 -0.130 0.000 2.104 111 N HA -0.151 4.621 4.740 0.053 0.000 0.190 111 N C 1.827 177.168 175.510 -0.282 0.000 1.024 111 N CA 1.688 54.667 53.050 -0.119 0.000 0.853 111 N CB -0.465 38.020 38.487 -0.004 0.000 1.008 111 N HN 0.397 nan 8.380 nan 0.000 0.424 112 G N 1.305 109.947 108.800 -0.264 0.000 2.421 112 G HA2 -0.172 3.819 3.960 0.053 0.000 0.216 112 G HA3 -0.172 3.819 3.960 0.053 0.000 0.216 112 G C 1.737 176.431 174.900 -0.344 0.000 1.171 112 G CA 0.423 45.300 45.100 -0.373 0.000 0.775 112 G HN 0.258 nan 8.290 nan 0.000 0.543 113 I N 1.380 121.821 120.570 -0.214 0.000 2.226 113 I HA -0.158 4.044 4.170 0.053 0.000 0.245 113 I C 3.292 179.142 176.117 -0.444 0.000 1.100 113 I CA 0.980 62.113 61.300 -0.277 0.000 1.374 113 I CB -0.184 37.703 38.000 -0.188 0.000 1.057 113 I HN 0.240 nan 8.210 nan 0.000 0.413 114 A N 0.189 122.842 122.820 -0.279 0.000 1.908 114 A HA -0.304 4.047 4.320 0.053 0.000 0.218 114 A C 2.314 179.824 177.584 -0.124 0.000 1.181 114 A CA 1.795 53.735 52.037 -0.162 0.000 0.627 114 A CB -1.151 17.796 19.000 -0.088 0.000 0.818 114 A HN 0.565 nan 8.150 nan 0.000 0.445 115 Y N 0.025 120.135 120.300 -0.317 0.000 2.165 115 Y HA -0.297 4.285 4.550 0.054 0.000 0.286 115 Y C 2.503 178.252 175.900 -0.251 0.000 1.155 115 Y CA 1.784 59.713 58.100 -0.285 0.000 1.164 115 Y CB -0.677 37.483 38.460 -0.500 0.000 0.978 115 Y HN 0.368 nan 8.280 nan 0.000 0.513 116 C N -0.147 118.951 119.300 -0.335 0.000 2.466 116 C HA -0.131 4.361 4.460 0.053 0.000 0.278 116 C C 2.528 177.454 174.990 -0.108 0.000 1.288 116 C CA 1.366 60.142 59.018 -0.402 0.000 1.722 116 C CB -1.449 25.724 27.740 -0.944 0.000 2.017 116 C HN 0.653 nan 8.230 nan 0.000 0.488 117 H N -0.039 118.946 119.070 -0.142 0.000 2.421 117 H HA -0.135 4.454 4.556 0.054 0.000 0.298 117 H C 1.537 176.840 175.328 -0.042 0.000 1.087 117 H CA 0.994 57.030 56.048 -0.020 0.000 1.330 117 H CB -0.004 29.772 29.762 0.023 0.000 1.388 117 H HN 0.443 nan 8.280 nan 0.000 0.526 118 D N 0.428 120.837 120.400 0.014 0.000 2.264 118 D HA -0.065 4.607 4.640 0.053 0.000 0.208 118 D C 1.371 177.625 176.300 -0.076 0.000 0.966 118 D CA 0.873 54.851 54.000 -0.037 0.000 0.864 118 D CB 0.039 40.787 40.800 -0.086 0.000 0.933 118 D HN 0.330 nan 8.370 nan 0.000 0.499 119 R N -0.238 120.187 120.500 -0.125 0.000 2.427 119 R HA 0.307 4.678 4.340 0.053 0.000 0.262 119 R C 0.105 176.386 176.300 -0.031 0.000 0.943 119 R CA -0.217 55.810 56.100 -0.121 0.000 1.081 119 R CB 0.474 30.639 30.300 -0.225 0.000 1.166 119 R HN -0.067 nan 8.270 nan 0.000 0.534 120 R N -0.468 120.057 120.500 0.041 0.000 3.651 120 R HA -0.131 4.241 4.340 0.053 0.000 0.292 120 R C -0.934 175.473 176.300 0.178 0.000 1.161 120 R CA 0.501 56.684 56.100 0.139 0.000 0.787 120 R CB -2.032 28.301 30.300 0.056 0.000 1.249 120 R HN -0.014 nan 8.270 nan 0.000 0.476 121 V N 2.070 122.077 119.914 0.155 0.000 2.370 121 V HA 0.406 4.558 4.120 0.053 0.000 0.279 121 V C 0.758 177.096 176.094 0.406 0.000 1.029 121 V CA -0.478 61.948 62.300 0.211 0.000 0.870 121 V CB 1.634 33.528 31.823 0.117 0.000 0.984 121 V HN 0.134 nan 8.190 nan 0.000 0.451 122 L N 3.063 124.507 121.223 0.368 0.000 2.358 122 L HA 0.529 4.900 4.340 0.053 0.000 0.268 122 L C 0.907 177.929 176.870 0.253 0.000 1.032 122 L CA -0.618 54.432 54.840 0.349 0.000 0.805 122 L CB 1.646 43.763 42.059 0.097 0.000 1.253 122 L HN 0.727 nan 8.230 nan 0.000 0.452 123 H N 0.370 119.358 119.070 -0.136 0.000 2.348 123 H HA 0.175 4.763 4.556 0.053 0.000 0.313 123 H C 0.628 175.851 175.328 -0.175 0.000 1.051 123 H CA 0.567 56.330 56.048 -0.476 0.000 1.420 123 H CB 0.516 29.623 29.762 -1.092 0.000 1.484 123 H HN 0.547 nan 8.280 nan 0.000 0.609 124 R N -0.898 119.668 120.500 0.109 0.000 3.922 124 R HA -0.190 4.182 4.340 0.053 0.000 0.447 124 R C -0.668 175.711 176.300 0.132 0.000 1.035 124 R CA 1.211 57.368 56.100 0.095 0.000 1.289 124 R CB -1.637 28.702 30.300 0.066 0.000 1.906 124 R HN 0.443 nan 8.270 nan 0.000 0.540 125 D N 0.101 120.664 120.400 0.272 0.000 2.865 125 D HA 0.239 4.911 4.640 0.053 0.000 0.347 125 D C -0.568 175.676 176.300 -0.093 0.000 1.498 125 D CA -0.211 53.886 54.000 0.162 0.000 0.787 125 D CB 0.424 41.335 40.800 0.185 0.000 1.190 125 D HN 0.104 nan 8.370 nan 0.000 0.445 126 L N 1.695 122.700 121.223 -0.363 0.000 2.416 126 L HA 0.343 4.715 4.340 0.053 0.000 0.272 126 L C 0.521 177.130 176.870 -0.434 0.000 1.161 126 L CA 0.383 54.867 54.840 -0.593 0.000 0.845 126 L CB 0.558 42.320 42.059 -0.494 0.000 1.119 126 L HN 0.126 nan 8.230 nan 0.000 0.464 127 K N 1.816 121.916 120.400 -0.499 0.000 2.642 127 K HA 0.362 4.714 4.320 0.053 0.000 0.290 127 K C -2.844 173.484 176.600 -0.454 0.000 1.006 127 K CA -1.448 54.405 56.287 -0.724 0.000 0.869 127 K CB 1.170 33.281 32.500 -0.649 0.000 1.499 127 K HN -0.064 nan 8.250 nan 0.000 0.403 128 P HA -0.262 nan 4.420 nan 0.000 0.216 128 P C 1.326 178.533 177.300 -0.155 0.000 1.150 128 P CA 1.450 64.437 63.100 -0.187 0.000 0.843 128 P CB 0.160 31.819 31.700 -0.068 0.000 0.787 129 Q N -0.281 119.427 119.800 -0.154 0.000 2.226 129 Q HA -0.167 4.205 4.340 0.053 0.000 0.204 129 Q C 1.274 177.195 176.000 -0.132 0.000 0.975 129 Q CA 1.461 57.186 55.803 -0.129 0.000 0.866 129 Q CB -0.538 28.117 28.738 -0.139 0.000 0.915 129 Q HN 0.358 nan 8.270 nan 0.000 0.440 130 N N -0.594 118.015 118.700 -0.151 0.000 2.398 130 N HA 0.123 4.895 4.740 0.053 0.000 0.188 130 N C -0.727 174.709 175.510 -0.123 0.000 1.122 130 N CA -0.230 52.750 53.050 -0.117 0.000 0.866 130 N CB 0.404 38.833 38.487 -0.098 0.000 0.970 130 N HN 0.144 nan 8.380 nan 0.000 0.462 131 L N 2.259 123.390 121.223 -0.153 0.000 2.272 131 L HA 0.375 4.747 4.340 0.053 0.000 0.284 131 L C -0.531 176.232 176.870 -0.178 0.000 1.045 131 L CA -0.400 54.341 54.840 -0.165 0.000 0.842 131 L CB 0.741 42.683 42.059 -0.195 0.000 1.224 131 L HN -0.027 nan 8.230 nan 0.000 0.430 132 L N 4.637 125.767 121.223 -0.155 0.000 2.357 132 L HA 0.574 4.946 4.340 0.053 0.000 0.273 132 L C -0.223 176.533 176.870 -0.190 0.000 1.080 132 L CA -0.435 54.311 54.840 -0.156 0.000 0.803 132 L CB 1.602 43.586 42.059 -0.125 0.000 1.174 132 L HN 0.481 nan 8.230 nan 0.000 0.443 133 I N 1.811 122.271 120.570 -0.184 0.000 2.582 133 I HA 0.282 4.484 4.170 0.053 0.000 0.292 133 I C -0.550 175.498 176.117 -0.115 0.000 1.066 133 I CA -0.754 60.438 61.300 -0.181 0.000 1.053 133 I CB 2.107 39.966 38.000 -0.234 0.000 1.241 133 I HN 0.668 nan 8.210 nan 0.000 0.421 134 N N 4.819 123.469 118.700 -0.084 0.000 2.538 134 N HA 0.396 5.168 4.740 0.053 0.000 0.292 134 N C 0.657 176.154 175.510 -0.023 0.000 1.262 134 N CA -0.608 52.404 53.050 -0.063 0.000 0.976 134 N CB 0.555 39.006 38.487 -0.060 0.000 1.161 134 N HN 0.394 nan 8.380 nan 0.000 0.598 135 R N -0.404 120.087 120.500 -0.016 0.000 2.096 135 R HA -0.095 4.276 4.340 0.053 0.000 0.240 135 R C 0.879 177.190 176.300 0.018 0.000 1.139 135 R CA 1.751 57.853 56.100 0.004 0.000 0.952 135 R CB -0.285 30.016 30.300 0.002 0.000 0.854 135 R HN 0.697 nan 8.270 nan 0.000 0.436 136 E N -0.501 119.708 120.200 0.014 0.000 2.485 136 E HA 0.034 4.415 4.350 0.053 0.000 0.194 136 E C 0.566 177.195 176.600 0.049 0.000 1.098 136 E CA 0.324 56.737 56.400 0.023 0.000 0.878 136 E CB 0.354 30.061 29.700 0.010 0.000 0.939 136 E HN 0.574 nan 8.360 nan 0.000 0.503 137 G N 2.067 110.914 108.800 0.078 0.000 2.153 137 G HA2 -0.323 3.668 3.960 0.053 0.000 0.252 137 G HA3 -0.323 3.668 3.960 0.053 0.000 0.252 137 G C -0.176 174.820 174.900 0.160 0.000 0.994 137 G CA 0.106 45.310 45.100 0.173 0.000 0.698 137 G HN 0.341 nan 8.290 nan 0.000 0.521 138 E N -0.640 119.593 120.200 0.055 0.000 2.313 138 E HA 0.552 4.934 4.350 0.053 0.000 0.276 138 E C 0.221 176.791 176.600 -0.050 0.000 1.031 138 E CA -0.469 55.941 56.400 0.016 0.000 0.857 138 E CB 1.591 31.284 29.700 -0.011 0.000 1.040 138 E HN 0.352 nan 8.360 nan 0.000 0.408 139 L N 3.130 124.312 121.223 -0.068 0.000 2.307 139 L HA 0.427 4.798 4.340 0.053 0.000 0.284 139 L C -1.075 175.739 176.870 -0.093 0.000 1.023 139 L CA -0.466 54.280 54.840 -0.158 0.000 0.810 139 L CB 0.628 42.551 42.059 -0.227 0.000 1.231 139 L HN 0.402 nan 8.230 nan 0.000 0.423 140 K N 5.902 126.243 120.400 -0.100 0.000 2.397 140 K HA 0.525 4.877 4.320 0.053 0.000 0.253 140 K C -1.176 175.400 176.600 -0.040 0.000 0.932 140 K CA -0.565 55.694 56.287 -0.048 0.000 0.795 140 K CB 2.415 34.894 32.500 -0.035 0.000 1.159 140 K HN 0.507 nan 8.250 nan 0.000 0.424 141 I N 2.455 123.037 120.570 0.019 0.000 2.395 141 I HA 0.266 4.468 4.170 0.053 0.000 0.289 141 I C 0.198 176.377 176.117 0.103 0.000 1.023 141 I CA -0.343 61.001 61.300 0.072 0.000 1.350 141 I CB 1.386 39.514 38.000 0.215 0.000 1.409 141 I HN 0.592 nan 8.210 nan 0.000 0.507 142 A N 3.824 126.677 122.820 0.055 0.000 2.312 142 A HA 0.609 4.961 4.320 0.053 0.000 0.328 142 A C 0.051 177.688 177.584 0.088 0.000 1.158 142 A CA -0.293 51.734 52.037 -0.017 0.000 0.821 142 A CB 0.713 19.633 19.000 -0.133 0.000 1.170 142 A HN 0.859 nan 8.150 nan 0.000 0.490 143 D N -1.205 119.178 120.400 -0.028 0.000 2.954 143 D HA -0.153 4.519 4.640 0.053 0.000 0.200 143 D C -0.308 175.796 176.300 -0.327 0.000 1.022 143 D CA 1.096 55.035 54.000 -0.102 0.000 1.003 143 D CB -2.099 38.662 40.800 -0.066 0.000 1.073 143 D HN 0.485 nan 8.370 nan 0.000 0.438 144 F N 0.816 120.648 119.950 -0.196 0.000 2.608 144 F HA 0.302 4.860 4.527 0.050 0.000 0.380 144 F C 2.028 177.757 175.800 -0.118 0.000 1.083 144 F CA 2.304 60.211 58.000 -0.155 0.000 1.266 144 F CB 0.645 39.689 39.000 0.074 0.000 1.076 144 F HN 0.222 nan 8.300 nan 0.000 0.574 145 G N 3.474 112.323 108.800 0.082 0.000 2.225 145 G HA2 -0.321 3.671 3.960 0.053 0.000 0.254 145 G HA3 -0.321 3.671 3.960 0.053 0.000 0.254 145 G C 1.039 175.877 174.900 -0.103 0.000 0.988 145 G CA 0.381 45.506 45.100 0.043 0.000 0.625 145 G HN 0.619 nan 8.290 nan 0.000 0.527 146 L N 0.369 121.499 121.223 -0.154 0.000 2.141 146 L HA 0.109 4.480 4.340 0.053 0.000 0.209 146 L C 3.307 180.059 176.870 -0.197 0.000 1.094 146 L CA 1.626 56.286 54.840 -0.299 0.000 0.763 146 L CB -0.733 41.233 42.059 -0.155 0.000 0.908 146 L HN 0.420 nan 8.230 nan 0.000 0.437 147 A N 0.276 123.092 122.820 -0.007 0.000 1.908 147 A HA -0.252 4.100 4.320 0.053 0.000 0.218 147 A C 2.486 180.101 177.584 0.051 0.000 1.181 147 A CA 1.762 53.868 52.037 0.116 0.000 0.627 147 A CB -0.587 18.471 19.000 0.096 0.000 0.818 147 A HN 0.332 nan 8.150 nan 0.000 0.445 148 R N -0.505 119.993 120.500 -0.004 0.000 2.081 148 R HA -0.096 4.276 4.340 0.053 0.000 0.235 148 R C 2.289 178.555 176.300 -0.056 0.000 1.131 148 R CA 1.444 57.544 56.100 -0.000 0.000 0.960 148 R CB -0.358 29.950 30.300 0.013 0.000 0.856 148 R HN 0.456 nan 8.270 nan 0.000 0.436 149 A N -0.310 122.395 122.820 -0.192 0.000 1.929 149 A HA -0.042 4.310 4.320 0.053 0.000 0.216 149 A C 1.773 179.243 177.584 -0.190 0.000 1.176 149 A CA 0.935 52.792 52.037 -0.300 0.000 0.628 149 A CB -0.326 18.321 19.000 -0.589 0.000 0.816 149 A HN 0.421 nan 8.150 nan 0.000 0.444 150 F N -0.902 118.989 119.950 -0.098 0.000 2.717 150 F HA 0.385 4.942 4.527 0.051 0.000 0.295 150 F C 1.453 177.288 175.800 0.059 0.000 1.117 150 F CA 0.191 58.133 58.000 -0.097 0.000 1.361 150 F CB 0.349 39.101 39.000 -0.413 0.000 1.112 150 F HN 0.446 nan 8.300 nan 0.000 0.594 151 G N 1.845 110.793 108.800 0.247 0.000 2.758 151 G HA2 -0.198 3.794 3.960 0.053 0.000 0.686 151 G HA3 -0.198 3.794 3.960 0.053 0.000 0.686 151 G C -0.983 174.092 174.900 0.292 0.000 1.389 151 G CA -1.090 44.138 45.100 0.213 0.000 0.845 151 G HN -0.043 nan 8.290 nan 0.000 0.572 152 I N 2.709 123.391 120.570 0.187 0.000 2.307 152 I HA 0.342 4.544 4.170 0.053 0.000 0.289 152 I C -1.487 174.681 176.117 0.085 0.000 1.021 152 I CA -1.884 59.500 61.300 0.140 0.000 1.224 152 I CB 0.787 38.840 38.000 0.089 0.000 1.376 152 I HN 0.331 nan 8.210 nan 0.000 0.470 153 P HA 0.311 nan 4.420 nan 0.000 0.278 153 P C -0.576 176.714 177.300 -0.016 0.000 1.266 153 P CA -0.551 62.561 63.100 0.020 0.000 0.807 153 P CB 0.984 32.685 31.700 0.001 0.000 1.094 154 V N 2.167 122.075 119.914 -0.010 0.000 2.389 154 V HA 0.201 4.353 4.120 0.053 0.000 0.264 154 V C 0.952 177.025 176.094 -0.034 0.000 1.049 154 V CA -0.208 62.080 62.300 -0.020 0.000 0.932 154 V CB -0.280 31.538 31.823 -0.007 0.000 1.011 154 V HN 0.463 nan 8.190 nan 0.000 0.475 155 R N 3.275 123.746 120.500 -0.049 0.000 2.580 155 R HA 0.402 4.774 4.340 0.053 0.000 0.267 155 R C 0.111 176.366 176.300 -0.076 0.000 1.125 155 R CA -0.874 55.195 56.100 -0.053 0.000 1.188 155 R CB 0.811 31.102 30.300 -0.016 0.000 1.155 155 R HN 0.549 nan 8.270 nan 0.000 0.586 156 K N 0.889 121.199 120.400 -0.150 0.000 2.518 156 K HA -0.165 4.187 4.320 0.053 0.000 0.276 156 K C 0.800 177.322 176.600 -0.130 0.000 0.974 156 K CA 0.267 56.438 56.287 -0.193 0.000 0.986 156 K CB 0.111 32.364 32.500 -0.413 0.000 0.901 156 K HN 0.474 nan 8.250 nan 0.000 0.497 157 Y N 2.807 123.020 120.300 -0.145 0.000 1.997 157 Y HA -0.409 4.173 4.550 0.053 0.000 0.265 157 Y C 2.408 178.257 175.900 -0.085 0.000 1.193 157 Y CA 2.773 60.817 58.100 -0.094 0.000 1.106 157 Y CB -0.823 37.596 38.460 -0.069 0.000 0.940 157 Y HN 0.844 nan 8.280 nan 0.000 0.494 158 T N -2.497 112.070 114.554 0.022 0.000 2.822 158 T HA -0.260 4.122 4.350 0.053 0.000 0.270 158 T C 1.449 176.134 174.700 -0.026 0.000 1.064 158 T CA 2.083 64.174 62.100 -0.016 0.000 1.131 158 T CB -0.912 68.030 68.868 0.123 0.000 0.858 158 T HN 0.709 nan 8.240 nan 0.000 0.483 159 H N 0.213 119.176 119.070 -0.178 0.000 2.384 159 H HA 0.157 4.747 4.556 0.056 0.000 0.300 159 H C 2.561 177.735 175.328 -0.257 0.000 1.057 159 H CA 0.886 56.814 56.048 -0.200 0.000 1.370 159 H CB 0.097 29.777 29.762 -0.137 0.000 1.417 159 H HN 0.369 nan 8.280 nan 0.000 0.527 160 E N 1.355 121.480 120.200 -0.125 0.000 2.077 160 E HA -0.124 4.257 4.350 0.053 0.000 0.193 160 E C 2.221 178.643 176.600 -0.296 0.000 0.989 160 E CA 0.930 57.224 56.400 -0.178 0.000 0.800 160 E CB -0.255 29.349 29.700 -0.160 0.000 0.746 160 E HN 0.133 nan 8.360 nan 0.000 0.452 161 V N -0.279 119.375 119.914 -0.434 0.000 2.255 161 V HA -0.271 3.881 4.120 0.053 0.000 0.247 161 V C 2.395 177.947 176.094 -0.905 0.000 1.051 161 V CA 1.729 63.703 62.300 -0.542 0.000 1.018 161 V CB -0.487 31.004 31.823 -0.553 0.000 0.641 161 V HN 0.218 nan 8.190 nan 0.000 0.445 162 V N -0.221 119.083 119.914 -1.017 0.000 2.392 162 V HA -0.297 3.854 4.120 0.053 0.000 0.249 162 V C 2.548 178.276 176.094 -0.610 0.000 1.059 162 V CA 2.614 64.088 62.300 -1.376 0.000 1.051 162 V CB -1.075 30.317 31.823 -0.719 0.000 0.658 162 V HN 0.636 nan 8.190 nan 0.000 0.455 163 T N 0.343 114.711 114.554 -0.310 0.000 2.720 163 T HA -0.172 4.210 4.350 0.053 0.000 0.268 163 T C 1.854 176.559 174.700 0.008 0.000 1.037 163 T CA 1.386 63.455 62.100 -0.053 0.000 1.144 163 T CB -0.333 68.491 68.868 -0.074 0.000 0.864 163 T HN 0.194 nan 8.240 nan 0.000 0.444 164 L N 0.024 121.174 121.223 -0.123 0.000 2.079 164 L HA -0.063 4.309 4.340 0.053 0.000 0.210 164 L C 2.109 179.043 176.870 0.106 0.000 1.081 164 L CA 1.284 56.113 54.840 -0.019 0.000 0.752 164 L CB -1.125 40.910 42.059 -0.040 0.000 0.896 164 L HN 0.421 nan 8.230 nan 0.000 0.433 165 W N -1.019 120.195 121.300 -0.143 0.000 2.341 165 W HA -0.214 4.474 4.660 0.045 0.000 0.283 165 W C 1.743 177.978 176.519 -0.473 0.000 1.215 165 W CA 0.742 57.859 57.345 -0.379 0.000 1.211 165 W CB -1.202 27.849 29.460 -0.682 0.000 1.131 165 W HN 0.280 nan 8.180 nan 0.000 0.552 166 Y N -1.313 119.199 120.300 0.353 0.000 2.612 166 Y HA 0.313 4.895 4.550 0.053 0.000 0.250 166 Y C 1.006 177.121 175.900 0.358 0.000 1.175 166 Y CA -0.778 57.520 58.100 0.330 0.000 1.205 166 Y CB -0.324 38.252 38.460 0.193 0.000 1.201 166 Y HN -0.330 nan 8.280 nan 0.000 0.532 167 R N 1.595 122.295 120.500 0.334 0.000 2.312 167 R HA 0.678 5.049 4.340 0.053 0.000 0.311 167 R C 0.072 176.317 176.300 -0.091 0.000 1.004 167 R CA -0.455 55.734 56.100 0.149 0.000 0.902 167 R CB 0.706 31.037 30.300 0.053 0.000 1.073 167 R HN 0.238 nan 8.270 nan 0.000 0.457 168 A N 5.820 128.432 122.820 -0.348 0.000 2.425 168 A HA 0.218 4.570 4.320 0.053 0.000 0.242 168 A C -1.720 175.465 177.584 -0.665 0.000 1.077 168 A CA -1.261 50.154 52.037 -1.037 0.000 0.781 168 A CB 0.095 18.719 19.000 -0.627 0.000 1.020 168 A HN 0.656 nan 8.150 nan 0.000 0.494 169 P HA -0.200 nan 4.420 nan 0.000 0.216 169 P C 0.916 178.207 177.300 -0.015 0.000 1.153 169 P CA 1.711 64.610 63.100 -0.334 0.000 0.858 169 P CB -0.079 31.512 31.700 -0.182 0.000 0.789 170 D N -0.526 119.931 120.400 0.095 0.000 2.178 170 D HA -0.101 4.571 4.640 0.053 0.000 0.201 170 D C 1.771 178.110 176.300 0.065 0.000 0.980 170 D CA 1.069 55.200 54.000 0.219 0.000 0.842 170 D CB -1.055 39.938 40.800 0.322 0.000 0.948 170 D HN 0.060 nan 8.370 nan 0.000 0.472 171 V N 1.118 121.021 119.914 -0.019 0.000 2.323 171 V HA -0.177 3.975 4.120 0.053 0.000 0.244 171 V C 2.845 178.930 176.094 -0.014 0.000 1.041 171 V CA 0.992 63.282 62.300 -0.016 0.000 1.025 171 V CB -0.577 31.224 31.823 -0.036 0.000 0.656 171 V HN 0.142 nan 8.190 nan 0.000 0.451 172 L N -0.902 120.292 121.223 -0.048 0.000 2.187 172 L HA -0.158 4.213 4.340 0.053 0.000 0.213 172 L C 2.139 179.016 176.870 0.012 0.000 1.100 172 L CA 1.504 56.322 54.840 -0.038 0.000 0.765 172 L CB -0.390 41.611 42.059 -0.097 0.000 0.904 172 L HN 0.320 nan 8.230 nan 0.000 0.437 173 M N -0.769 118.857 119.600 0.044 0.000 2.530 173 M HA 0.182 4.693 4.480 0.053 0.000 0.231 173 M C 1.103 177.441 176.300 0.064 0.000 1.180 173 M CA 0.505 55.858 55.300 0.089 0.000 0.985 173 M CB 0.409 33.094 32.600 0.141 0.000 1.623 173 M HN 0.375 nan 8.290 nan 0.000 0.475 174 G N 0.203 109.029 108.800 0.043 0.000 2.159 174 G HA2 -0.219 3.773 3.960 0.053 0.000 0.227 174 G HA3 -0.219 3.773 3.960 0.053 0.000 0.227 174 G C 0.221 175.143 174.900 0.036 0.000 0.986 174 G CA 0.303 45.425 45.100 0.036 0.000 0.651 174 G HN 0.482 nan 8.290 nan 0.000 0.523 175 S N -0.072 115.654 115.700 0.042 0.000 2.572 175 S HA 0.568 5.069 4.470 0.053 0.000 0.279 175 S C 0.995 175.619 174.600 0.041 0.000 1.341 175 S CA 0.455 58.683 58.200 0.046 0.000 1.043 175 S CB 0.648 63.885 63.200 0.061 0.000 0.887 175 S HN 0.242 nan 8.310 nan 0.000 0.516 176 K N 2.290 122.716 120.400 0.045 0.000 2.589 176 K HA 0.180 4.532 4.320 0.053 0.000 0.198 176 K C -0.043 176.593 176.600 0.060 0.000 1.114 176 K CA -0.247 56.069 56.287 0.048 0.000 1.070 176 K CB 0.374 32.901 32.500 0.045 0.000 0.860 176 K HN 0.579 nan 8.250 nan 0.000 0.536 177 K N 0.880 121.317 120.400 0.062 0.000 2.180 177 K HA 0.041 4.393 4.320 0.053 0.000 0.251 177 K C -0.652 176.006 176.600 0.096 0.000 1.014 177 K CA -0.370 55.968 56.287 0.084 0.000 0.913 177 K CB 0.454 33.000 32.500 0.076 0.000 1.008 177 K HN -0.026 nan 8.250 nan 0.000 0.490 178 Y N 1.657 121.966 120.300 0.016 0.000 2.365 178 Y HA 0.296 4.878 4.550 0.053 0.000 0.340 178 Y C -0.797 175.103 175.900 -0.000 0.000 1.016 178 Y CA 0.097 58.202 58.100 0.008 0.000 1.196 178 Y CB 0.888 39.349 38.460 0.002 0.000 1.167 178 Y HN 0.452 nan 8.280 nan 0.000 0.509 179 S N 3.236 118.566 115.700 -0.618 0.000 2.533 179 S HA 0.226 4.728 4.470 0.053 0.000 0.271 179 S C 0.460 174.735 174.600 -0.540 0.000 1.143 179 S CA -0.155 57.712 58.200 -0.555 0.000 0.891 179 S CB 1.056 64.141 63.200 -0.191 0.000 1.105 179 S HN 0.874 nan 8.310 nan 0.000 0.468 180 T N 0.140 114.386 114.554 -0.514 0.000 3.072 180 T HA -0.036 4.346 4.350 0.053 0.000 0.266 180 T C 1.864 176.480 174.700 -0.141 0.000 1.127 180 T CA 1.498 63.283 62.100 -0.525 0.000 1.107 180 T CB -0.939 67.543 68.868 -0.644 0.000 0.910 180 T HN 0.794 nan 8.240 nan 0.000 0.513 181 T N 0.649 115.154 114.554 -0.082 0.000 2.951 181 T HA 0.109 4.491 4.350 0.053 0.000 0.268 181 T C 1.942 176.693 174.700 0.085 0.000 1.073 181 T CA 0.438 62.555 62.100 0.028 0.000 1.134 181 T CB -0.763 68.107 68.868 0.004 0.000 0.884 181 T HN 0.457 nan 8.240 nan 0.000 0.479 182 I N 1.715 122.308 120.570 0.037 0.000 2.286 182 I HA -0.138 4.064 4.170 0.053 0.000 0.248 182 I C 2.340 178.553 176.117 0.161 0.000 1.115 182 I CA 1.450 62.797 61.300 0.078 0.000 1.392 182 I CB -0.383 37.629 38.000 0.020 0.000 1.065 182 I HN 0.174 nan 8.210 nan 0.000 0.418 183 D N 0.795 121.290 120.400 0.159 0.000 2.144 183 D HA -0.105 4.567 4.640 0.053 0.000 0.200 183 D C 2.251 178.668 176.300 0.195 0.000 0.978 183 D CA 1.091 55.201 54.000 0.183 0.000 0.833 183 D CB -0.018 40.962 40.800 0.300 0.000 0.961 183 D HN 0.188 nan 8.370 nan 0.000 0.470 184 I N 0.503 121.208 120.570 0.225 0.000 2.226 184 I HA -0.223 3.978 4.170 0.053 0.000 0.245 184 I C 2.396 178.635 176.117 0.202 0.000 1.100 184 I CA 0.705 62.118 61.300 0.189 0.000 1.374 184 I CB -1.192 36.916 38.000 0.179 0.000 1.057 184 I HN 0.288 nan 8.210 nan 0.000 0.413 185 W N 2.183 123.534 121.300 0.085 0.000 2.335 185 W HA -0.260 4.433 4.660 0.055 0.000 0.311 185 W C 2.550 179.158 176.519 0.148 0.000 1.213 185 W CA 2.000 59.408 57.345 0.105 0.000 1.274 185 W CB -0.295 29.212 29.460 0.079 0.000 1.148 185 W HN 0.108 nan 8.180 nan 0.000 0.498 186 S N 0.765 116.663 115.700 0.329 0.000 2.370 186 S HA -0.207 4.295 4.470 0.053 0.000 0.226 186 S C 1.822 176.492 174.600 0.116 0.000 1.033 186 S CA 1.751 60.100 58.200 0.248 0.000 1.011 186 S CB -0.801 62.500 63.200 0.168 0.000 0.852 186 S HN 0.152 nan 8.310 nan 0.000 0.457 187 V N 1.698 121.655 119.914 0.072 0.000 2.332 187 V HA -0.184 3.968 4.120 0.053 0.000 0.248 187 V C 2.646 178.782 176.094 0.071 0.000 1.055 187 V CA 1.966 64.295 62.300 0.047 0.000 1.038 187 V CB -1.571 30.275 31.823 0.038 0.000 0.651 187 V HN 0.594 nan 8.190 nan 0.000 0.450 188 G N -1.139 107.669 108.800 0.014 0.000 2.440 188 G HA2 -0.291 3.700 3.960 0.053 0.000 0.218 188 G HA3 -0.291 3.700 3.960 0.053 0.000 0.218 188 G C 1.728 176.595 174.900 -0.055 0.000 1.154 188 G CA 1.419 46.500 45.100 -0.031 0.000 0.767 188 G HN 0.548 nan 8.290 nan 0.000 0.552 189 C N 0.258 119.503 119.300 -0.091 0.000 2.446 189 C HA 0.097 4.589 4.460 0.053 0.000 0.277 189 C C 2.832 177.906 174.990 0.141 0.000 1.275 189 C CA 0.358 59.372 59.018 -0.007 0.000 1.727 189 C CB -0.951 26.883 27.740 0.157 0.000 2.010 189 C HN 0.468 nan 8.230 nan 0.000 0.486 190 I N -0.059 120.632 120.570 0.202 0.000 2.315 190 I HA -0.217 3.984 4.170 0.053 0.000 0.248 190 I C 2.431 178.670 176.117 0.204 0.000 1.117 190 I CA 1.657 63.065 61.300 0.181 0.000 1.404 190 I CB -0.540 37.503 38.000 0.071 0.000 1.071 190 I HN 0.388 nan 8.210 nan 0.000 0.419 191 F N 1.687 121.633 119.950 -0.007 0.000 2.075 191 F HA -0.300 4.257 4.527 0.049 0.000 0.297 191 F C 2.646 178.419 175.800 -0.045 0.000 1.113 191 F CA 1.187 59.167 58.000 -0.033 0.000 1.218 191 F CB 0.035 38.980 39.000 -0.091 0.000 0.984 191 F HN 0.053 nan 8.300 nan 0.000 0.472 192 A N 0.030 122.832 122.820 -0.030 0.000 1.908 192 A HA -0.295 4.057 4.320 0.053 0.000 0.218 192 A C 2.016 179.554 177.584 -0.076 0.000 1.181 192 A CA 1.997 53.940 52.037 -0.157 0.000 0.627 192 A CB -1.018 17.869 19.000 -0.189 0.000 0.818 192 A HN 0.605 nan 8.150 nan 0.000 0.445 193 E N -0.711 119.484 120.200 -0.008 0.000 2.110 193 E HA -0.169 4.213 4.350 0.053 0.000 0.193 193 E C 2.060 178.691 176.600 0.052 0.000 0.988 193 E CA 1.291 57.700 56.400 0.016 0.000 0.804 193 E CB -0.189 29.565 29.700 0.089 0.000 0.745 193 E HN 0.669 nan 8.360 nan 0.000 0.458 194 M N 0.294 119.960 119.600 0.110 0.000 2.159 194 M HA -0.148 4.363 4.480 0.053 0.000 0.263 194 M C 2.455 178.802 176.300 0.079 0.000 1.063 194 M CA 1.303 56.679 55.300 0.127 0.000 1.110 194 M CB -0.153 32.567 32.600 0.201 0.000 1.374 194 M HN 0.215 nan 8.290 nan 0.000 0.411 195 V N -2.068 117.874 119.914 0.046 0.000 2.488 195 V HA -0.081 4.071 4.120 0.053 0.000 0.246 195 V C 1.644 177.719 176.094 -0.031 0.000 1.046 195 V CA 1.637 63.932 62.300 -0.009 0.000 1.053 195 V CB -0.727 31.038 31.823 -0.098 0.000 0.679 195 V HN 0.393 nan 8.190 nan 0.000 0.458 196 N N 0.786 119.460 118.700 -0.043 0.000 2.409 196 N HA 0.188 4.959 4.740 0.053 0.000 0.174 196 N C 1.681 177.167 175.510 -0.039 0.000 1.037 196 N CA 1.397 54.416 53.050 -0.051 0.000 0.898 196 N CB 0.766 39.208 38.487 -0.076 0.000 1.010 196 N HN 0.795 nan 8.380 nan 0.000 0.445 197 G N 0.041 108.827 108.800 -0.023 0.000 2.157 197 G HA2 -0.095 3.897 3.960 0.053 0.000 0.239 197 G HA3 -0.095 3.897 3.960 0.053 0.000 0.239 197 G C -0.021 174.859 174.900 -0.033 0.000 0.982 197 G CA 0.328 45.420 45.100 -0.013 0.000 0.650 197 G HN 0.719 nan 8.290 nan 0.000 0.527 198 A N -0.706 122.074 122.820 -0.067 0.000 2.594 198 A HA 0.864 5.216 4.320 0.053 0.000 0.295 198 A C -3.041 174.433 177.584 -0.183 0.000 1.071 198 A CA -1.070 50.894 52.037 -0.121 0.000 0.685 198 A CB 1.453 20.368 19.000 -0.141 0.000 1.285 198 A HN 0.117 nan 8.150 nan 0.000 0.405 199 P HA 0.173 nan 4.420 nan 0.000 0.268 199 P C 0.823 177.857 177.300 -0.445 0.000 1.205 199 P CA -0.269 62.605 63.100 -0.377 0.000 0.771 199 P CB 0.577 31.832 31.700 -0.741 0.000 0.858 200 L N 3.413 124.343 121.223 -0.488 0.000 2.056 200 L HA 0.099 4.471 4.340 0.053 0.000 0.207 200 L C 0.455 176.835 176.870 -0.817 0.000 1.078 200 L CA 1.661 56.068 54.840 -0.722 0.000 0.749 200 L CB -0.587 40.853 42.059 -1.031 0.000 0.901 200 L HN 0.265 nan 8.230 nan 0.000 0.433 201 F N 1.222 120.975 119.950 -0.328 0.000 2.564 201 F HA 0.380 4.940 4.527 0.055 0.000 0.361 201 F C -2.064 173.485 175.800 -0.419 0.000 1.161 201 F CA -1.771 56.049 58.000 -0.300 0.000 1.198 201 F CB 0.697 39.596 39.000 -0.168 0.000 1.424 201 F HN -0.015 nan 8.300 nan 0.000 0.517 202 P HA 0.167 nan 4.420 nan 0.000 0.225 202 P C 0.439 177.678 177.300 -0.102 0.000 1.830 202 P CA 0.193 62.836 63.100 -0.761 0.000 1.051 202 P CB 0.600 31.791 31.700 -0.848 0.000 1.929 203 G N 0.759 109.647 108.800 0.145 0.000 2.572 203 G HA2 0.343 4.335 3.960 0.053 0.000 0.261 203 G HA3 0.343 4.335 3.960 0.053 0.000 0.261 203 G C 0.940 175.979 174.900 0.231 0.000 1.197 203 G CA -0.535 44.654 45.100 0.150 0.000 0.870 203 G HN 0.223 nan 8.290 nan 0.000 0.548 204 V N -2.171 117.814 119.914 0.118 0.000 3.605 204 V HA 0.454 4.606 4.120 0.053 0.000 0.284 204 V C 0.718 176.828 176.094 0.027 0.000 1.386 204 V CA 0.869 63.221 62.300 0.087 0.000 1.053 204 V CB -0.633 31.253 31.823 0.107 0.000 0.857 204 V HN 1.051 nan 8.190 nan 0.000 0.436 205 S N -1.591 114.122 115.700 0.023 0.000 2.625 205 S HA 0.456 4.958 4.470 0.053 0.000 0.271 205 S C 0.322 174.917 174.600 -0.008 0.000 1.161 205 S CA -0.146 58.057 58.200 0.004 0.000 0.820 205 S CB 1.693 64.906 63.200 0.022 0.000 1.137 205 S HN 0.175 nan 8.310 nan 0.000 0.470 206 E N 0.708 120.900 120.200 -0.014 0.000 2.058 206 E HA -0.163 4.218 4.350 0.053 0.000 0.194 206 E C 2.263 178.841 176.600 -0.037 0.000 0.997 206 E CA 1.527 57.912 56.400 -0.026 0.000 0.801 206 E CB -0.425 29.267 29.700 -0.013 0.000 0.746 206 E HN 0.725 nan 8.360 nan 0.000 0.450 207 A N 1.530 124.344 122.820 -0.009 0.000 1.898 207 A HA -0.238 4.113 4.320 0.053 0.000 0.216 207 A C 1.916 179.479 177.584 -0.035 0.000 1.181 207 A CA 1.897 53.935 52.037 0.003 0.000 0.620 207 A CB -0.534 18.489 19.000 0.039 0.000 0.819 207 A HN 0.244 nan 8.150 nan 0.000 0.442 208 D N -1.128 119.257 120.400 -0.024 0.000 2.117 208 D HA -0.215 4.457 4.640 0.053 0.000 0.197 208 D C 2.049 178.296 176.300 -0.088 0.000 0.987 208 D CA 1.720 55.699 54.000 -0.036 0.000 0.829 208 D CB -0.152 40.649 40.800 0.001 0.000 0.961 208 D HN 0.379 nan 8.370 nan 0.000 0.460 209 Q N 0.049 119.799 119.800 -0.084 0.000 2.061 209 Q HA -0.080 4.291 4.340 0.053 0.000 0.204 209 Q C 2.259 178.078 176.000 -0.301 0.000 0.984 209 Q CA 1.340 57.069 55.803 -0.123 0.000 0.846 209 Q CB -0.576 28.121 28.738 -0.069 0.000 0.902 209 Q HN 0.438 nan 8.270 nan 0.000 0.421 210 L N -0.752 120.259 121.223 -0.353 0.000 2.046 210 L HA -0.190 4.181 4.340 0.053 0.000 0.208 210 L C 2.260 178.604 176.870 -0.878 0.000 1.077 210 L CA 1.182 55.609 54.840 -0.687 0.000 0.747 210 L CB -0.283 41.455 42.059 -0.535 0.000 0.896 210 L HN 0.383 nan 8.230 nan 0.000 0.432 211 M N -0.460 118.872 119.600 -0.447 0.000 2.175 211 M HA -0.151 4.361 4.480 0.053 0.000 0.264 211 M C 2.244 178.339 176.300 -0.341 0.000 1.063 211 M CA 1.680 56.794 55.300 -0.310 0.000 1.119 211 M CB -0.376 32.149 32.600 -0.125 0.000 1.377 211 M HN -0.017 nan 8.290 nan 0.000 0.415 212 R N -0.637 119.689 120.500 -0.290 0.000 2.096 212 R HA -0.087 4.284 4.340 0.053 0.000 0.235 212 R C 2.145 178.282 176.300 -0.273 0.000 1.127 212 R CA 1.614 57.587 56.100 -0.212 0.000 0.968 212 R CB -0.571 29.673 30.300 -0.094 0.000 0.861 212 R HN 0.394 nan 8.270 nan 0.000 0.440 213 I N -0.156 120.070 120.570 -0.572 0.000 2.142 213 I HA -0.286 3.916 4.170 0.053 0.000 0.240 213 I C 1.856 177.758 176.117 -0.359 0.000 1.078 213 I CA 1.577 62.386 61.300 -0.818 0.000 1.343 213 I CB -0.281 37.121 38.000 -0.996 0.000 1.046 213 I HN 0.126 nan 8.210 nan 0.000 0.405 214 F N 0.170 119.935 119.950 -0.308 0.000 2.269 214 F HA -0.166 4.394 4.527 0.054 0.000 0.301 214 F C 2.699 178.319 175.800 -0.300 0.000 1.082 214 F CA 0.396 58.252 58.000 -0.240 0.000 1.360 214 F CB -0.294 38.561 39.000 -0.242 0.000 1.041 214 F HN -0.006 nan 8.300 nan 0.000 0.512 215 R N 0.796 121.105 120.500 -0.318 0.000 2.189 215 R HA -0.094 4.278 4.340 0.053 0.000 0.223 215 R C 1.819 177.965 176.300 -0.257 0.000 1.092 215 R CA 1.035 56.804 56.100 -0.551 0.000 0.989 215 R CB -0.081 29.885 30.300 -0.558 0.000 0.876 215 R HN 0.367 nan 8.270 nan 0.000 0.457 216 I N -0.558 119.890 120.570 -0.205 0.000 3.039 216 I HA -0.097 4.104 4.170 0.053 0.000 0.270 216 I C 1.524 177.464 176.117 -0.295 0.000 1.150 216 I CA 0.421 61.538 61.300 -0.304 0.000 1.448 216 I CB 0.277 38.030 38.000 -0.412 0.000 1.197 216 I HN 0.059 nan 8.210 nan 0.000 0.450 217 L N 0.404 121.541 121.223 -0.142 0.000 2.585 217 L HA 0.395 4.767 4.340 0.053 0.000 0.226 217 L C 0.624 177.511 176.870 0.029 0.000 1.113 217 L CA -0.018 54.774 54.840 -0.079 0.000 0.876 217 L CB -0.065 42.039 42.059 0.075 0.000 1.072 217 L HN 0.344 nan 8.230 nan 0.000 0.468 218 G N 0.166 109.005 108.800 0.066 0.000 2.712 218 G HA2 -0.169 3.823 3.960 0.053 0.000 0.686 218 G HA3 -0.169 3.823 3.960 0.053 0.000 0.686 218 G C -0.364 174.578 174.900 0.069 0.000 1.181 218 G CA -0.872 44.285 45.100 0.095 0.000 0.762 218 G HN -0.095 nan 8.290 nan 0.000 0.641 219 T N 3.942 118.479 114.554 -0.030 0.000 2.913 219 T HA 0.534 4.916 4.350 0.053 0.000 0.297 219 T C -1.722 172.821 174.700 -0.262 0.000 1.029 219 T CA -0.169 61.695 62.100 -0.394 0.000 1.104 219 T CB 1.124 69.853 68.868 -0.233 0.000 0.964 219 T HN 0.524 nan 8.240 nan 0.000 0.532 220 P HA 0.283 nan 4.420 nan 0.000 0.270 220 P C -0.580 176.748 177.300 0.047 0.000 1.223 220 P CA -0.371 62.732 63.100 0.005 0.000 0.785 220 P CB 0.466 32.194 31.700 0.046 0.000 0.923 221 N N -2.454 116.303 118.700 0.094 0.000 3.179 221 N HA 0.167 4.939 4.740 0.053 0.000 0.250 221 N C 0.591 176.143 175.510 0.070 0.000 1.507 221 N CA -0.513 52.579 53.050 0.069 0.000 0.883 221 N CB -0.345 38.178 38.487 0.060 0.000 1.435 221 N HN 0.147 nan 8.380 nan 0.000 0.532 222 S N -0.270 115.457 115.700 0.045 0.000 2.372 222 S HA -0.343 4.159 4.470 0.053 0.000 0.227 222 S C 1.486 176.126 174.600 0.067 0.000 1.044 222 S CA 1.690 59.914 58.200 0.039 0.000 1.050 222 S CB -0.520 62.697 63.200 0.029 0.000 0.901 222 S HN 0.730 nan 8.310 nan 0.000 0.447 223 K N 2.540 122.982 120.400 0.070 0.000 2.007 223 K HA -0.141 4.210 4.320 0.053 0.000 0.206 223 K C 1.978 178.638 176.600 0.100 0.000 1.047 223 K CA 1.668 58.000 56.287 0.075 0.000 0.937 223 K CB -0.419 32.119 32.500 0.064 0.000 0.718 223 K HN 0.616 nan 8.250 nan 0.000 0.438 224 N N -1.077 117.697 118.700 0.122 0.000 2.463 224 N HA -0.140 4.632 4.740 0.053 0.000 0.181 224 N C -0.125 175.516 175.510 0.219 0.000 1.078 224 N CA 0.434 53.570 53.050 0.143 0.000 0.902 224 N CB 0.151 38.723 38.487 0.142 0.000 0.970 224 N HN 0.313 nan 8.380 nan 0.000 0.451 225 W N 1.008 122.309 121.300 0.002 0.000 1.660 225 W HA 0.434 5.126 4.660 0.053 0.000 0.312 225 W C -3.203 173.285 176.519 -0.052 0.000 0.987 225 W CA -2.615 54.719 57.345 -0.018 0.000 1.268 225 W CB 0.357 29.799 29.460 -0.030 0.000 1.360 225 W HN -0.148 nan 8.180 nan 0.000 0.352 226 P HA 0.092 nan 4.420 nan 0.000 0.268 226 P C 0.442 177.787 177.300 0.075 0.000 1.205 226 P CA 1.151 64.316 63.100 0.108 0.000 0.771 226 P CB 0.673 32.430 31.700 0.096 0.000 0.858 227 N N -0.397 118.258 118.700 -0.074 0.000 2.965 227 N HA -0.168 4.604 4.740 0.053 0.000 0.232 227 N C 1.028 176.340 175.510 -0.330 0.000 0.913 227 N CA 0.865 53.841 53.050 -0.124 0.000 0.981 227 N CB -1.800 36.686 38.487 -0.001 0.000 1.077 227 N HN 0.307 nan 8.380 nan 0.000 0.589 228 V N 2.002 121.501 119.914 -0.692 0.000 2.453 228 V HA -0.242 3.909 4.120 0.053 0.000 0.252 228 V C 2.456 177.919 176.094 -1.053 0.000 1.068 228 V CA 3.103 64.613 62.300 -1.317 0.000 1.070 228 V CB -0.768 29.934 31.823 -1.868 0.000 0.664 228 V HN 0.677 nan 8.190 nan 0.000 0.461 229 T N -2.809 111.228 114.554 -0.862 0.000 3.025 229 T HA -0.177 4.205 4.350 0.053 0.000 0.270 229 T C 1.461 176.022 174.700 -0.231 0.000 1.126 229 T CA 1.614 63.378 62.100 -0.560 0.000 1.105 229 T CB -0.512 68.197 68.868 -0.266 0.000 0.884 229 T HN 0.702 nan 8.240 nan 0.000 0.522 230 E N 0.354 120.422 120.200 -0.220 0.000 2.435 230 E HA 0.209 4.591 4.350 0.053 0.000 0.195 230 E C 0.116 176.674 176.600 -0.070 0.000 1.029 230 E CA -0.157 56.181 56.400 -0.103 0.000 0.865 230 E CB -0.070 29.586 29.700 -0.073 0.000 0.833 230 E HN 0.567 nan 8.360 nan 0.000 0.510 231 L N 1.534 122.694 121.223 -0.105 0.000 2.416 231 L HA 0.065 4.436 4.340 0.053 0.000 0.272 231 L C -1.524 175.361 176.870 0.026 0.000 1.161 231 L CA -1.432 53.388 54.840 -0.033 0.000 0.845 231 L CB 0.377 42.401 42.059 -0.058 0.000 1.119 231 L HN -0.160 nan 8.230 nan 0.000 0.464 232 P HA -0.165 nan 4.420 nan 0.000 0.216 232 P C 0.502 177.821 177.300 0.032 0.000 1.153 232 P CA 1.492 64.608 63.100 0.026 0.000 0.858 232 P CB 0.186 31.900 31.700 0.022 0.000 0.789 233 K N -2.557 117.875 120.400 0.054 0.000 2.437 233 K HA 0.077 4.429 4.320 0.053 0.000 0.205 233 K C 0.197 176.841 176.600 0.073 0.000 1.026 233 K CA -0.467 55.850 56.287 0.049 0.000 1.153 233 K CB -0.152 32.387 32.500 0.064 0.000 0.863 233 K HN 0.143 nan 8.250 nan 0.000 0.502 234 Y N 2.084 122.360 120.300 -0.040 0.000 2.480 234 Y HA -0.002 4.579 4.550 0.052 0.000 0.338 234 Y C -0.508 175.230 175.900 -0.269 0.000 1.220 234 Y CA -0.043 58.014 58.100 -0.071 0.000 1.430 234 Y CB 0.607 39.001 38.460 -0.111 0.000 1.311 234 Y HN 0.053 nan 8.280 nan 0.000 0.575 235 D N 7.039 126.520 120.400 -1.531 0.000 2.788 235 D HA 0.217 4.888 4.640 0.053 0.000 0.247 235 D C -2.235 173.161 176.300 -1.507 0.000 1.236 235 D CA -1.477 51.726 54.000 -1.328 0.000 0.898 235 D CB 1.990 42.091 40.800 -1.165 0.000 1.401 235 D HN 0.304 nan 8.370 nan 0.000 0.549 236 P HA -0.017 nan 4.420 nan 0.000 0.230 236 P C 0.526 177.637 177.300 -0.315 0.000 1.158 236 P CA 0.584 63.434 63.100 -0.417 0.000 0.769 236 P CB 0.357 31.968 31.700 -0.148 0.000 0.807 237 N N -0.750 117.714 118.700 -0.394 0.000 2.362 237 N HA 0.033 4.805 4.740 0.053 0.000 0.204 237 N C -0.075 175.343 175.510 -0.152 0.000 1.166 237 N CA 0.137 53.048 53.050 -0.232 0.000 0.831 237 N CB -0.323 38.041 38.487 -0.204 0.000 1.008 237 N HN 0.122 nan 8.380 nan 0.000 0.472 238 F N 1.864 121.720 119.950 -0.157 0.000 2.578 238 F HA -0.004 4.555 4.527 0.054 0.000 0.381 238 F C 1.459 177.236 175.800 -0.037 0.000 1.069 238 F CA -0.400 57.552 58.000 -0.081 0.000 1.231 238 F CB -0.055 38.874 39.000 -0.117 0.000 1.086 238 F HN -0.221 nan 8.300 nan 0.000 0.564 239 T N 4.269 118.968 114.554 0.242 0.000 2.871 239 T HA 0.141 4.523 4.350 0.053 0.000 0.296 239 T C 0.216 174.939 174.700 0.038 0.000 0.998 239 T CA -0.391 61.761 62.100 0.087 0.000 1.162 239 T CB 0.142 69.075 68.868 0.107 0.000 0.947 239 T HN 0.247 nan 8.240 nan 0.000 0.536 240 V N 4.977 124.833 119.914 -0.097 0.000 2.614 240 V HA 0.247 4.399 4.120 0.053 0.000 0.291 240 V C -0.457 175.459 176.094 -0.298 0.000 1.049 240 V CA -0.106 62.132 62.300 -0.103 0.000 1.038 240 V CB -0.117 31.657 31.823 -0.080 0.000 0.980 240 V HN 0.737 nan 8.190 nan 0.000 0.481 241 Y N 1.936 122.230 120.300 -0.011 0.000 2.442 241 Y HA 0.474 5.056 4.550 0.054 0.000 0.344 241 Y C 0.292 176.188 175.900 -0.007 0.000 0.976 241 Y CA -0.942 57.157 58.100 -0.001 0.000 1.040 241 Y CB 1.757 40.225 38.460 0.014 0.000 1.228 241 Y HN 0.508 nan 8.280 nan 0.000 0.451 242 E N 4.366 124.646 120.200 0.133 0.000 2.313 242 E HA 0.287 4.668 4.350 0.053 0.000 0.272 242 E C -2.485 174.161 176.600 0.076 0.000 1.038 242 E CA -2.137 54.312 56.400 0.080 0.000 0.863 242 E CB 0.691 30.419 29.700 0.047 0.000 1.060 242 E HN 0.298 nan 8.360 nan 0.000 0.402 243 P HA 0.079 nan 4.420 nan 0.000 0.268 243 P C -0.148 177.134 177.300 -0.031 0.000 1.205 243 P CA 0.107 63.195 63.100 -0.019 0.000 0.771 243 P CB 0.659 32.343 31.700 -0.026 0.000 0.858 244 L N 4.329 125.521 121.223 -0.052 0.000 2.375 244 L HA 0.339 4.710 4.340 0.053 0.000 0.271 244 L C -1.926 174.928 176.870 -0.027 0.000 1.107 244 L CA -2.287 52.566 54.840 0.022 0.000 0.806 244 L CB 0.268 42.394 42.059 0.113 0.000 1.146 244 L HN 0.182 nan 8.230 nan 0.000 0.447 245 P HA -0.049 nan 4.420 nan 0.000 0.264 245 P C -0.184 176.957 177.300 -0.264 0.000 1.193 245 P CA 0.101 63.148 63.100 -0.087 0.000 0.763 245 P CB 0.336 32.017 31.700 -0.031 0.000 0.810 246 W N 1.893 123.031 121.300 -0.269 0.000 2.325 246 W HA -0.186 4.504 4.660 0.051 0.000 0.299 246 W C 1.895 177.931 176.519 -0.805 0.000 1.215 246 W CA 1.216 58.147 57.345 -0.690 0.000 1.244 246 W CB -0.844 28.393 29.460 -0.371 0.000 1.140 246 W HN 0.467 nan 8.180 nan 0.000 0.523 247 E N -0.075 119.990 120.200 -0.226 0.000 2.204 247 E HA -0.180 4.201 4.350 0.053 0.000 0.195 247 E C 2.248 178.715 176.600 -0.221 0.000 0.990 247 E CA 1.763 58.043 56.400 -0.199 0.000 0.821 247 E CB -0.655 28.988 29.700 -0.096 0.000 0.750 247 E HN 0.243 nan 8.360 nan 0.000 0.477 248 S N 0.184 115.749 115.700 -0.225 0.000 2.423 248 S HA -0.131 4.371 4.470 0.053 0.000 0.231 248 S C 1.438 176.010 174.600 -0.045 0.000 1.014 248 S CA 0.864 59.007 58.200 -0.096 0.000 0.965 248 S CB -0.421 62.776 63.200 -0.004 0.000 0.785 248 S HN 0.455 nan 8.310 nan 0.000 0.495 249 F N -0.458 119.443 119.950 -0.082 0.000 2.724 249 F HA 0.607 5.165 4.527 0.051 0.000 0.310 249 F C -0.069 175.665 175.800 -0.110 0.000 1.107 249 F CA -1.040 56.894 58.000 -0.110 0.000 1.218 249 F CB 0.140 39.050 39.000 -0.151 0.000 1.042 249 F HN -0.023 nan 8.300 nan 0.000 0.540 250 L N 2.421 123.464 121.223 -0.300 0.000 2.529 250 L HA 0.317 4.689 4.340 0.053 0.000 0.246 250 L C -0.219 176.550 176.870 -0.169 0.000 1.394 250 L CA -0.702 54.003 54.840 -0.224 0.000 0.906 250 L CB 0.829 42.705 42.059 -0.304 0.000 1.170 250 L HN 0.024 nan 8.230 nan 0.000 0.501 251 K N 1.804 122.136 120.400 -0.112 0.000 2.302 251 K HA -0.187 4.165 4.320 0.053 0.000 0.243 251 K C 1.324 177.876 176.600 -0.079 0.000 1.286 251 K CA 0.789 57.027 56.287 -0.082 0.000 1.265 251 K CB -0.341 32.122 32.500 -0.063 0.000 0.722 251 K HN 0.798 nan 8.250 nan 0.000 0.532 252 G N 3.128 111.883 108.800 -0.074 0.000 2.483 252 G HA2 -0.293 3.699 3.960 0.053 0.000 0.309 252 G HA3 -0.293 3.699 3.960 0.053 0.000 0.309 252 G C 0.800 175.664 174.900 -0.060 0.000 0.908 252 G CA 0.603 45.667 45.100 -0.061 0.000 0.943 252 G HN 0.576 nan 8.290 nan 0.000 0.511 253 L N 0.177 121.345 121.223 -0.091 0.000 1.958 253 L HA 0.128 4.500 4.340 0.053 0.000 0.238 253 L C 1.048 177.897 176.870 -0.034 0.000 1.092 253 L CA 3.019 57.806 54.840 -0.089 0.000 0.826 253 L CB -0.464 41.481 42.059 -0.190 0.000 0.909 253 L HN 0.890 nan 8.230 nan 0.000 0.436 254 D N -3.947 116.427 120.400 -0.043 0.000 2.997 254 D HA -0.027 4.645 4.640 0.053 0.000 0.276 254 D C 0.379 176.663 176.300 -0.026 0.000 1.141 254 D CA 0.133 54.128 54.000 -0.009 0.000 0.727 254 D CB -0.066 40.761 40.800 0.046 0.000 1.306 254 D HN 0.369 nan 8.370 nan 0.000 0.439 255 E N 0.499 120.692 120.200 -0.013 0.000 2.023 255 E HA -0.182 4.200 4.350 0.053 0.000 0.196 255 E C 1.405 177.998 176.600 -0.012 0.000 1.003 255 E CA 2.148 58.534 56.400 -0.023 0.000 0.809 255 E CB -0.098 29.598 29.700 -0.008 0.000 0.755 255 E HN 0.417 nan 8.360 nan 0.000 0.449 256 S N -0.295 115.441 115.700 0.060 0.000 2.382 256 S HA -0.114 4.387 4.470 0.053 0.000 0.228 256 S C 1.795 176.390 174.600 -0.008 0.000 1.027 256 S CA 0.891 59.181 58.200 0.149 0.000 0.991 256 S CB -0.400 62.945 63.200 0.241 0.000 0.823 256 S HN 0.536 nan 8.310 nan 0.000 0.469 257 G N 1.674 110.458 108.800 -0.027 0.000 2.404 257 G HA2 -0.121 3.871 3.960 0.053 0.000 0.215 257 G HA3 -0.121 3.871 3.960 0.053 0.000 0.215 257 G C 1.332 175.983 174.900 -0.415 0.000 1.174 257 G CA 0.583 45.486 45.100 -0.327 0.000 0.780 257 G HN 0.484 nan 8.290 nan 0.000 0.537 258 I N 0.748 121.126 120.570 -0.321 0.000 2.226 258 I HA -0.156 4.045 4.170 0.053 0.000 0.245 258 I C 2.418 178.247 176.117 -0.479 0.000 1.100 258 I CA 1.649 62.714 61.300 -0.392 0.000 1.374 258 I CB -0.252 37.582 38.000 -0.277 0.000 1.057 258 I HN 0.203 nan 8.210 nan 0.000 0.413 259 D N 0.858 121.058 120.400 -0.333 0.000 2.084 259 D HA -0.230 4.442 4.640 0.053 0.000 0.194 259 D C 2.086 178.193 176.300 -0.322 0.000 0.990 259 D CA 1.116 54.955 54.000 -0.269 0.000 0.826 259 D CB 0.055 40.844 40.800 -0.017 0.000 0.971 259 D HN 0.115 nan 8.370 nan 0.000 0.453 260 L N 0.282 121.196 121.223 -0.515 0.000 1.989 260 L HA -0.101 4.270 4.340 0.053 0.000 0.211 260 L C 2.076 178.759 176.870 -0.312 0.000 1.071 260 L CA 1.522 55.989 54.840 -0.622 0.000 0.749 260 L CB -1.113 40.384 42.059 -0.937 0.000 0.890 260 L HN 0.238 nan 8.230 nan 0.000 0.431 261 L N -0.178 120.863 121.223 -0.303 0.000 2.042 261 L HA -0.211 4.160 4.340 0.053 0.000 0.210 261 L C 2.853 179.495 176.870 -0.379 0.000 1.076 261 L CA 2.286 56.959 54.840 -0.278 0.000 0.749 261 L CB -1.365 40.367 42.059 -0.544 0.000 0.893 261 L HN 0.695 nan 8.230 nan 0.000 0.432 262 S N -1.364 113.912 115.700 -0.707 0.000 2.419 262 S HA -0.177 4.325 4.470 0.053 0.000 0.235 262 S C 1.812 176.216 174.600 -0.327 0.000 1.019 262 S CA 0.888 58.512 58.200 -0.960 0.000 0.982 262 S CB -0.478 61.899 63.200 -1.371 0.000 0.789 262 S HN 0.436 nan 8.310 nan 0.000 0.490 263 K N 0.918 121.188 120.400 -0.216 0.000 2.296 263 K HA 0.262 4.614 4.320 0.053 0.000 0.200 263 K C 1.904 178.499 176.600 -0.009 0.000 1.048 263 K CA 0.718 56.965 56.287 -0.067 0.000 0.966 263 K CB -0.455 32.032 32.500 -0.022 0.000 0.754 263 K HN 0.531 nan 8.250 nan 0.000 0.466 264 M N -0.007 119.575 119.600 -0.029 0.000 2.287 264 M HA 0.047 4.559 4.480 0.053 0.000 0.266 264 M C 1.274 177.592 176.300 0.029 0.000 1.079 264 M CA 0.985 56.295 55.300 0.016 0.000 1.146 264 M CB 0.097 32.697 32.600 0.001 0.000 1.374 264 M HN -0.101 nan 8.290 nan 0.000 0.435 265 L N 0.591 121.812 121.223 -0.002 0.000 2.851 265 L HA 0.173 4.545 4.340 0.053 0.000 0.237 265 L C 0.061 177.122 176.870 0.319 0.000 1.257 265 L CA -0.360 54.470 54.840 -0.016 0.000 1.061 265 L CB -0.344 41.684 42.059 -0.053 0.000 1.372 265 L HN 0.008 nan 8.230 nan 0.000 0.493 266 K N 0.926 121.480 120.400 0.258 0.000 2.401 266 K HA 0.129 4.480 4.320 0.053 0.000 0.278 266 K C 1.044 177.756 176.600 0.186 0.000 1.018 266 K CA -0.007 56.400 56.287 0.200 0.000 0.981 266 K CB 1.700 34.249 32.500 0.083 0.000 0.933 266 K HN 0.210 nan 8.250 nan 0.000 0.477 267 L N 0.631 121.877 121.223 0.039 0.000 2.109 267 L HA -0.103 4.269 4.340 0.053 0.000 0.207 267 L C 0.982 177.241 176.870 -1.018 0.000 1.086 267 L CA 0.714 55.383 54.840 -0.284 0.000 0.760 267 L CB -0.154 41.848 42.059 -0.094 0.000 0.910 267 L HN 0.563 nan 8.230 nan 0.000 0.437 268 D N 0.330 120.198 120.400 -0.886 0.000 2.346 268 D HA 0.050 4.722 4.640 0.053 0.000 0.260 268 D C -1.653 174.354 176.300 -0.487 0.000 1.252 268 D CA -1.998 51.370 54.000 -1.053 0.000 0.895 268 D CB 1.468 41.949 40.800 -0.531 0.000 1.097 268 D HN -0.119 nan 8.370 nan 0.000 0.489 269 P HA -0.128 nan 4.420 nan 0.000 0.216 269 P C 0.757 178.016 177.300 -0.069 0.000 1.150 269 P CA 0.892 63.904 63.100 -0.147 0.000 0.843 269 P CB 0.249 31.907 31.700 -0.070 0.000 0.787 270 N N -1.005 117.658 118.700 -0.061 0.000 2.520 270 N HA -0.094 4.677 4.740 0.053 0.000 0.185 270 N C 1.322 176.826 175.510 -0.011 0.000 1.068 270 N CA 0.861 53.903 53.050 -0.013 0.000 0.911 270 N CB -0.292 38.203 38.487 0.013 0.000 0.961 270 N HN 0.287 nan 8.380 nan 0.000 0.446 271 Q N -0.014 119.765 119.800 -0.035 0.000 2.247 271 Q HA 0.133 4.504 4.340 0.053 0.000 0.211 271 Q C 0.280 176.286 176.000 0.011 0.000 0.861 271 Q CA -0.136 55.663 55.803 -0.007 0.000 0.949 271 Q CB 0.869 29.600 28.738 -0.012 0.000 1.115 271 Q HN 0.289 nan 8.270 nan 0.000 0.507 272 R N 1.164 121.672 120.500 0.014 0.000 2.491 272 R HA 0.211 4.583 4.340 0.053 0.000 0.283 272 R C 0.146 176.480 176.300 0.057 0.000 1.072 272 R CA -0.167 55.963 56.100 0.049 0.000 1.048 272 R CB 0.403 30.747 30.300 0.075 0.000 0.983 272 R HN 0.108 nan 8.270 nan 0.000 0.450 273 I N 3.241 123.849 120.570 0.063 0.000 2.872 273 I HA -0.074 4.128 4.170 0.053 0.000 0.291 273 I C 0.570 176.738 176.117 0.085 0.000 1.216 273 I CA 0.555 61.897 61.300 0.070 0.000 1.424 273 I CB 0.830 38.873 38.000 0.071 0.000 1.351 273 I HN 0.815 nan 8.210 nan 0.000 0.592 274 T N 3.611 118.218 114.554 0.088 0.000 2.862 274 T HA 0.491 4.872 4.350 0.053 0.000 0.276 274 T C 0.998 175.759 174.700 0.102 0.000 0.974 274 T CA -0.183 61.981 62.100 0.108 0.000 0.966 274 T CB 1.544 70.472 68.868 0.100 0.000 1.072 274 T HN 0.711 nan 8.240 nan 0.000 0.538 275 A N 0.794 123.679 122.820 0.108 0.000 1.877 275 A HA -0.022 4.329 4.320 0.053 0.000 0.216 275 A C 2.373 179.978 177.584 0.035 0.000 1.186 275 A CA 1.389 53.454 52.037 0.047 0.000 0.620 275 A CB -0.832 18.152 19.000 -0.026 0.000 0.822 275 A HN 0.908 nan 8.150 nan 0.000 0.443 276 K N -0.700 119.726 120.400 0.043 0.000 2.097 276 K HA -0.137 4.215 4.320 0.053 0.000 0.205 276 K C 2.328 178.962 176.600 0.056 0.000 1.050 276 K CA 1.491 57.799 56.287 0.035 0.000 0.938 276 K CB -0.169 32.353 32.500 0.036 0.000 0.718 276 K HN 0.593 nan 8.250 nan 0.000 0.442 277 Q N 0.224 120.068 119.800 0.074 0.000 2.084 277 Q HA -0.128 4.244 4.340 0.053 0.000 0.202 277 Q C 2.157 178.240 176.000 0.138 0.000 0.978 277 Q CA 1.526 57.384 55.803 0.091 0.000 0.844 277 Q CB -0.171 28.618 28.738 0.085 0.000 0.898 277 Q HN 0.333 nan 8.270 nan 0.000 0.426 278 A N 0.784 123.689 122.820 0.141 0.000 1.940 278 A HA -0.182 4.170 4.320 0.053 0.000 0.219 278 A C 1.985 179.754 177.584 0.309 0.000 1.176 278 A CA 1.217 53.379 52.037 0.208 0.000 0.631 278 A CB -0.713 18.379 19.000 0.153 0.000 0.814 278 A HN 0.337 nan 8.150 nan 0.000 0.446 279 L N -0.686 120.623 121.223 0.142 0.000 2.362 279 L HA -0.132 4.239 4.340 0.053 0.000 0.219 279 L C 1.953 178.911 176.870 0.148 0.000 1.134 279 L CA 1.000 55.856 54.840 0.026 0.000 0.807 279 L CB -0.336 41.666 42.059 -0.095 0.000 0.927 279 L HN 0.484 nan 8.230 nan 0.000 0.447 280 E N -2.012 118.298 120.200 0.183 0.000 2.479 280 E HA -0.012 4.369 4.350 0.053 0.000 0.193 280 E C 0.526 177.245 176.600 0.198 0.000 1.049 280 E CA -0.209 56.283 56.400 0.153 0.000 0.870 280 E CB 0.198 29.952 29.700 0.090 0.000 0.944 280 E HN 0.357 nan 8.360 nan 0.000 0.492 281 H N 0.351 119.551 119.070 0.216 0.000 2.790 281 H HA 0.120 4.709 4.556 0.054 0.000 0.358 281 H C 1.057 176.478 175.328 0.154 0.000 1.103 281 H CA 0.482 56.627 56.048 0.163 0.000 1.426 281 H CB 1.369 31.219 29.762 0.147 0.000 1.424 281 H HN 0.088 nan 8.280 nan 0.000 0.599 282 A N 4.928 127.743 122.820 -0.008 0.000 2.076 282 A HA -0.258 4.094 4.320 0.053 0.000 0.220 282 A C 2.048 179.748 177.584 0.192 0.000 1.160 282 A CA 1.396 53.475 52.037 0.071 0.000 0.653 282 A CB -0.934 18.041 19.000 -0.043 0.000 0.801 282 A HN 0.865 nan 8.150 nan 0.000 0.455 283 Y N -0.344 120.088 120.300 0.221 0.000 2.151 283 Y HA -0.255 4.325 4.550 0.049 0.000 0.284 283 Y C 1.532 177.285 175.900 -0.245 0.000 1.166 283 Y CA 2.083 60.105 58.100 -0.130 0.000 1.163 283 Y CB -0.423 37.764 38.460 -0.456 0.000 0.974 283 Y HN 0.304 nan 8.280 nan 0.000 0.511 284 F N -0.061 119.918 119.950 0.049 0.000 2.789 284 F HA 0.114 4.670 4.527 0.049 0.000 0.300 284 F C 1.791 177.549 175.800 -0.069 0.000 1.132 284 F CA 0.600 58.547 58.000 -0.088 0.000 1.404 284 F CB -0.149 38.859 39.000 0.013 0.000 1.114 284 F HN -0.026 nan 8.300 nan 0.000 0.584 285 K N 0.079 120.542 120.400 0.106 0.000 2.379 285 K HA 0.071 4.422 4.320 0.053 0.000 0.194 285 K C 0.232 176.830 176.600 -0.002 0.000 1.031 285 K CA 0.211 56.531 56.287 0.054 0.000 1.037 285 K CB 0.195 32.727 32.500 0.053 0.000 0.824 285 K HN 0.249 nan 8.250 nan 0.000 0.516 286 E N 0.763 120.935 120.200 -0.046 0.000 2.301 286 E HA 0.338 4.719 4.350 0.053 0.000 0.275 286 E C -0.027 176.516 176.600 -0.095 0.000 1.030 286 E CA -0.213 56.145 56.400 -0.069 0.000 0.852 286 E CB 1.014 30.668 29.700 -0.077 0.000 1.060 286 E HN 0.334 nan 8.360 nan 0.000 0.401 287 N N 0.000 118.659 118.700 -0.069 0.000 1.763 287 N HA 0.000 4.772 4.740 0.053 0.000 0.220 287 N CA 0.000 nan 53.050 nan 0.000 0.885 287 N CB 0.000 nan 38.487 nan 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667