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 1tjo_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 0.000 0.000 1.274 7 A CA 0.000 52.038 52.037 0.001 0.000 0.836 7 A CB 0.000 19.001 19.000 0.002 0.000 0.831 8 R N -0.095 120.404 120.500 -0.000 0.000 2.115 8 R HA 0.260 4.600 4.340 0.001 0.000 0.226 8 R C 0.744 177.042 176.300 -0.002 0.000 1.100 8 R CA 1.655 57.754 56.100 -0.001 0.000 0.980 8 R CB 0.112 30.412 30.300 -0.001 0.000 0.875 8 R HN 1.086 nan 8.270 nan 0.000 0.445 9 A N -0.256 122.563 122.820 -0.002 0.000 2.549 9 A HA 0.471 4.791 4.320 0.001 0.000 0.297 9 A C -0.965 176.618 177.584 -0.001 0.000 1.061 9 A CA -0.600 51.435 52.037 -0.003 0.000 0.690 9 A CB 1.882 20.878 19.000 -0.006 0.000 1.287 9 A HN -0.021 nan 8.150 nan 0.000 0.402 10 T N 1.941 116.494 114.554 -0.001 0.000 2.829 10 T HA 0.595 4.946 4.350 0.001 0.000 0.282 10 T C 0.602 175.304 174.700 0.003 0.000 0.990 10 T CA 0.430 62.532 62.100 0.002 0.000 1.028 10 T CB 1.309 70.178 68.868 0.002 0.000 0.951 10 T HN 1.423 nan 8.240 nan 0.000 0.460 11 A N 1.991 124.817 122.820 0.011 0.000 2.565 11 A HA 0.474 4.794 4.320 0.001 0.000 0.237 11 A C 1.633 179.228 177.584 0.017 0.000 1.053 11 A CA 0.527 52.576 52.037 0.020 0.000 0.755 11 A CB -0.887 18.138 19.000 0.041 0.000 0.980 11 A HN 1.631 nan 8.150 nan 0.000 0.506 12 G N 1.407 110.212 108.800 0.009 0.000 2.225 12 G HA2 -0.217 3.743 3.960 0.001 0.000 0.254 12 G HA3 -0.217 3.743 3.960 0.001 0.000 0.254 12 G C 0.118 175.014 174.900 -0.008 0.000 0.988 12 G CA 0.573 45.676 45.100 0.006 0.000 0.625 12 G HN 0.885 nan 8.290 nan 0.000 0.527 13 E N -0.237 119.957 120.200 -0.011 0.000 2.313 13 E HA 0.538 4.888 4.350 0.001 0.000 0.272 13 E C -0.467 176.120 176.600 -0.022 0.000 1.038 13 E CA -0.431 55.962 56.400 -0.013 0.000 0.863 13 E CB 2.131 31.826 29.700 -0.009 0.000 1.060 13 E HN 0.134 nan 8.360 nan 0.000 0.402 14 V N 2.865 122.766 119.914 -0.022 0.000 2.482 14 V HA 0.084 4.204 4.120 0.001 0.000 0.295 14 V C 0.466 176.547 176.094 -0.021 0.000 1.026 14 V CA -0.462 61.822 62.300 -0.026 0.000 0.856 14 V CB 1.459 33.263 31.823 -0.032 0.000 1.001 14 V HN 0.765 nan 8.190 nan 0.000 0.424 15 E N 2.928 123.116 120.200 -0.019 0.000 2.400 15 E HA 0.296 4.646 4.350 0.001 0.000 0.195 15 E C 1.250 177.840 176.600 -0.015 0.000 1.012 15 E CA 0.647 57.038 56.400 -0.015 0.000 0.875 15 E CB 0.703 30.395 29.700 -0.014 0.000 0.859 15 E HN 1.037 nan 8.360 nan 0.000 0.498 16 G N 1.280 110.069 108.800 -0.019 0.000 2.645 16 G HA2 -0.268 3.692 3.960 0.001 0.000 0.246 16 G HA3 -0.268 3.692 3.960 0.001 0.000 0.246 16 G C -0.295 174.596 174.900 -0.015 0.000 1.322 16 G CA -0.012 45.078 45.100 -0.018 0.000 0.898 16 G HN 0.275 nan 8.290 nan 0.000 0.573 17 S N -1.137 114.555 115.700 -0.013 0.000 2.603 17 S HA 0.556 5.026 4.470 0.001 0.000 0.274 17 S C 0.360 174.956 174.600 -0.007 0.000 1.168 17 S CA 0.492 58.686 58.200 -0.010 0.000 0.963 17 S CB 1.646 64.840 63.200 -0.010 0.000 1.078 17 S HN 0.566 nan 8.310 nan 0.000 0.477 18 D N 3.273 123.669 120.400 -0.006 0.000 2.194 18 D HA 0.038 4.679 4.640 0.001 0.000 0.204 18 D C 2.042 178.340 176.300 -0.003 0.000 0.964 18 D CA 1.174 55.171 54.000 -0.005 0.000 0.846 18 D CB 0.046 40.843 40.800 -0.004 0.000 0.962 18 D HN 0.645 nan 8.370 nan 0.000 0.490 19 A N 1.015 123.833 122.820 -0.004 0.000 1.933 19 A HA -0.085 4.235 4.320 0.001 0.000 0.218 19 A C 2.167 179.750 177.584 -0.002 0.000 1.175 19 A CA 0.867 52.903 52.037 -0.003 0.000 0.628 19 A CB -0.540 18.458 19.000 -0.003 0.000 0.814 19 A HN 0.190 nan 8.150 nan 0.000 0.444 20 L N -1.576 119.645 121.223 -0.002 0.000 2.592 20 L HA 0.128 4.468 4.340 0.001 0.000 0.227 20 L C 0.235 177.105 176.870 -0.000 0.000 1.127 20 L CA -0.333 54.506 54.840 -0.001 0.000 0.884 20 L CB -0.032 42.026 42.059 -0.002 0.000 1.065 20 L HN 0.259 nan 8.230 nan 0.000 0.457 21 R N 0.377 120.876 120.500 -0.001 0.000 3.416 21 R HA -0.191 4.149 4.340 0.001 0.000 0.263 21 R C -0.310 175.988 176.300 -0.003 0.000 1.053 21 R CA 0.602 56.702 56.100 -0.001 0.000 0.705 21 R CB -1.852 28.450 30.300 0.002 0.000 1.124 21 R HN 0.271 nan 8.270 nan 0.000 0.444 22 M N 2.067 121.663 119.600 -0.007 0.000 2.078 22 M HA 0.190 4.671 4.480 0.001 0.000 0.320 22 M C -0.090 176.202 176.300 -0.012 0.000 0.969 22 M CA -0.952 54.341 55.300 -0.012 0.000 0.929 22 M CB 0.980 33.571 32.600 -0.015 0.000 1.504 22 M HN 0.182 nan 8.290 nan 0.000 0.419 23 D N 3.356 123.748 120.400 -0.012 0.000 2.382 23 D HA 0.121 4.761 4.640 0.001 0.000 0.240 23 D C 0.574 176.865 176.300 -0.015 0.000 1.146 23 D CA 0.164 54.157 54.000 -0.012 0.000 0.897 23 D CB 0.908 41.702 40.800 -0.010 0.000 1.197 23 D HN 0.711 nan 8.370 nan 0.000 0.432 24 A N 1.712 124.523 122.820 -0.014 0.000 1.978 24 A HA -0.275 4.045 4.320 0.001 0.000 0.220 24 A C 1.804 179.377 177.584 -0.018 0.000 1.170 24 A CA 2.159 54.186 52.037 -0.017 0.000 0.636 24 A CB -0.724 18.268 19.000 -0.014 0.000 0.810 24 A HN 0.803 nan 8.150 nan 0.000 0.448 25 D N -0.742 119.648 120.400 -0.016 0.000 2.084 25 D HA -0.172 4.469 4.640 0.001 0.000 0.194 25 D C 2.156 178.443 176.300 -0.021 0.000 0.990 25 D CA 1.575 55.566 54.000 -0.017 0.000 0.826 25 D CB -0.178 40.614 40.800 -0.013 0.000 0.971 25 D HN 0.407 nan 8.370 nan 0.000 0.453 26 R N -0.261 120.226 120.500 -0.023 0.000 2.092 26 R HA 0.047 4.387 4.340 0.001 0.000 0.231 26 R C 2.385 178.664 176.300 -0.035 0.000 1.119 26 R CA 1.048 57.130 56.100 -0.029 0.000 0.970 26 R CB -0.318 29.964 30.300 -0.030 0.000 0.864 26 R HN 0.239 nan 8.270 nan 0.000 0.440 27 A N 0.962 123.762 122.820 -0.032 0.000 1.933 27 A HA -0.213 4.107 4.320 0.001 0.000 0.218 27 A C 1.975 179.534 177.584 -0.043 0.000 1.175 27 A CA 1.436 53.451 52.037 -0.037 0.000 0.628 27 A CB -0.364 18.617 19.000 -0.031 0.000 0.814 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 E N -0.341 119.836 120.200 -0.037 0.000 2.110 28 E HA -0.242 4.108 4.350 0.001 0.000 0.193 28 E C 2.154 178.726 176.600 -0.048 0.000 0.988 28 E CA 1.324 57.700 56.400 -0.040 0.000 0.804 28 E CB -0.140 29.543 29.700 -0.029 0.000 0.745 28 E HN 0.764 nan 8.360 nan 0.000 0.458 29 Q N -0.392 119.381 119.800 -0.045 0.000 2.084 29 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 29 Q C 2.441 178.394 176.000 -0.079 0.000 0.978 29 Q CA 1.588 57.360 55.803 -0.052 0.000 0.844 29 Q CB -0.100 28.614 28.738 -0.040 0.000 0.898 29 Q HN 0.414 nan 8.270 nan 0.000 0.426 30 C N -0.323 118.931 119.300 -0.076 0.000 2.453 30 C HA -0.092 4.368 4.460 0.001 0.000 0.277 30 C C 2.705 177.626 174.990 -0.115 0.000 1.262 30 C CA 0.403 59.364 59.018 -0.095 0.000 1.718 30 C CB -0.773 26.925 27.740 -0.071 0.000 2.031 30 C HN 0.345 nan 8.230 nan 0.000 0.480 31 V N 1.366 121.224 119.914 -0.093 0.000 2.332 31 V HA -0.244 3.876 4.120 0.001 0.000 0.248 31 V C 2.130 178.153 176.094 -0.117 0.000 1.055 31 V CA 2.343 64.583 62.300 -0.100 0.000 1.038 31 V CB -0.741 31.032 31.823 -0.085 0.000 0.651 31 V HN 0.507 nan 8.190 nan 0.000 0.450 32 D N 0.260 120.599 120.400 -0.103 0.000 2.123 32 D HA -0.164 4.476 4.640 0.001 0.000 0.196 32 D C 2.192 178.407 176.300 -0.142 0.000 0.992 32 D CA 1.797 55.742 54.000 -0.090 0.000 0.833 32 D CB -0.305 40.458 40.800 -0.062 0.000 0.954 32 D HN 0.481 nan 8.370 nan 0.000 0.455 33 A N 0.500 123.163 122.820 -0.261 0.000 1.872 33 A HA -0.064 4.256 4.320 0.001 0.000 0.214 33 A C 2.436 179.780 177.584 -0.399 0.000 1.187 33 A CA 0.755 52.439 52.037 -0.588 0.000 0.614 33 A CB -0.751 17.671 19.000 -0.963 0.000 0.826 33 A HN 0.187 nan 8.150 nan 0.000 0.442 34 L N -0.282 120.799 121.223 -0.237 0.000 2.083 34 L HA -0.184 4.156 4.340 0.001 0.000 0.209 34 L C 2.356 179.189 176.870 -0.063 0.000 1.083 34 L CA 1.203 55.976 54.840 -0.111 0.000 0.752 34 L CB -0.638 41.368 42.059 -0.089 0.000 0.899 34 L HN 0.335 nan 8.230 nan 0.000 0.433 35 N N 0.231 118.876 118.700 -0.091 0.000 2.166 35 N HA -0.127 4.614 4.740 0.001 0.000 0.186 35 N C 1.834 177.417 175.510 0.121 0.000 1.019 35 N CA 1.453 54.451 53.050 -0.086 0.000 0.856 35 N CB -0.105 38.187 38.487 -0.324 0.000 0.993 35 N HN 0.316 nan 8.380 nan 0.000 0.426 36 A N 0.681 123.555 122.820 0.091 0.000 1.930 36 A HA -0.110 4.210 4.320 0.001 0.000 0.217 36 A C 1.785 179.450 177.584 0.134 0.000 1.175 36 A CA 1.489 53.607 52.037 0.136 0.000 0.627 36 A CB -0.364 18.704 19.000 0.112 0.000 0.815 36 A HN 0.147 nan 8.150 nan 0.000 0.443 37 D N -0.369 120.105 120.400 0.124 0.000 2.117 37 D HA -0.120 4.521 4.640 0.001 0.000 0.198 37 D C 1.843 178.187 176.300 0.073 0.000 0.982 37 D CA 1.197 55.266 54.000 0.115 0.000 0.828 37 D CB -0.417 40.462 40.800 0.131 0.000 0.967 37 D HN 0.352 nan 8.370 nan 0.000 0.464 38 L N 0.994 122.263 121.223 0.076 0.000 2.042 38 L HA -0.099 4.241 4.340 0.001 0.000 0.210 38 L C 2.075 179.034 176.870 0.149 0.000 1.076 38 L CA 1.858 56.745 54.840 0.078 0.000 0.749 38 L CB -0.837 41.277 42.059 0.092 0.000 0.893 38 L HN -0.023 nan 8.230 nan 0.000 0.432 39 A N -0.349 122.584 122.820 0.188 0.000 1.877 39 A HA -0.218 4.103 4.320 0.001 0.000 0.216 39 A C 2.111 179.769 177.584 0.124 0.000 1.186 39 A CA 1.862 53.998 52.037 0.165 0.000 0.620 39 A CB -0.836 18.224 19.000 0.100 0.000 0.822 39 A HN 0.607 nan 8.150 nan 0.000 0.443 40 N N 0.115 118.865 118.700 0.085 0.000 2.120 40 N HA -0.115 4.625 4.740 0.001 0.000 0.188 40 N C 1.674 177.199 175.510 0.025 0.000 1.024 40 N CA 1.608 54.686 53.050 0.047 0.000 0.852 40 N CB -0.540 37.965 38.487 0.030 0.000 1.003 40 N HN 0.265 nan 8.380 nan 0.000 0.424 41 V N 0.135 120.056 119.914 0.011 0.000 2.427 41 V HA -0.185 3.936 4.120 0.001 0.000 0.248 41 V C 1.786 177.871 176.094 -0.015 0.000 1.051 41 V CA 1.191 63.458 62.300 -0.055 0.000 1.048 41 V CB -0.642 31.115 31.823 -0.109 0.000 0.666 41 V HN 0.313 nan 8.190 nan 0.000 0.456 42 Y N 0.367 120.690 120.300 0.038 0.000 2.314 42 Y HA -0.185 4.366 4.550 0.000 0.000 0.293 42 Y C 2.477 178.498 175.900 0.202 0.000 1.129 42 Y CA 1.316 59.478 58.100 0.104 0.000 1.201 42 Y CB 0.125 38.645 38.460 0.099 0.000 0.999 42 Y HN 0.269 nan 8.280 nan 0.000 0.541 43 V N -1.611 118.468 119.914 0.274 0.000 2.407 43 V HA -0.264 3.857 4.120 0.001 0.000 0.248 43 V C 2.101 178.252 176.094 0.096 0.000 1.055 43 V CA 1.576 63.983 62.300 0.178 0.000 1.049 43 V CB -1.132 30.740 31.823 0.083 0.000 0.662 43 V HN 0.373 nan 8.190 nan 0.000 0.455 44 L N 0.342 121.578 121.223 0.023 0.000 2.012 44 L HA -0.134 4.206 4.340 0.001 0.000 0.210 44 L C 2.505 179.322 176.870 -0.088 0.000 1.073 44 L CA 2.699 57.477 54.840 -0.103 0.000 0.748 44 L CB -1.231 40.696 42.059 -0.220 0.000 0.891 44 L HN 0.544 nan 8.230 nan 0.000 0.431 45 Y N -0.593 119.626 120.300 -0.134 0.000 2.128 45 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 45 Y C 2.638 178.392 175.900 -0.242 0.000 1.154 45 Y CA 2.312 60.296 58.100 -0.193 0.000 1.149 45 Y CB -0.535 37.827 38.460 -0.163 0.000 0.976 45 Y HN 0.377 nan 8.280 nan 0.000 0.505 46 H N -0.283 118.697 119.070 -0.150 0.000 2.423 46 H HA -0.127 4.429 4.556 0.001 0.000 0.297 46 H C 2.125 177.218 175.328 -0.391 0.000 1.075 46 H CA 1.744 57.606 56.048 -0.311 0.000 1.342 46 H CB -0.109 29.632 29.762 -0.035 0.000 1.395 46 H HN 0.546 nan 8.280 nan 0.000 0.530 47 Q N 0.573 120.243 119.800 -0.217 0.000 2.137 47 Q HA -0.035 4.305 4.340 0.001 0.000 0.198 47 Q C 2.352 177.996 176.000 -0.595 0.000 0.960 47 Q CA 0.432 56.007 55.803 -0.380 0.000 0.847 47 Q CB 0.157 28.733 28.738 -0.270 0.000 0.915 47 Q HN 0.352 nan 8.270 nan 0.000 0.448 48 L N 0.403 121.370 121.223 -0.428 0.000 2.046 48 L HA -0.206 4.135 4.340 0.001 0.000 0.208 48 L C 2.468 179.053 176.870 -0.476 0.000 1.077 48 L CA 0.929 55.559 54.840 -0.349 0.000 0.747 48 L CB -0.396 41.498 42.059 -0.275 0.000 0.896 48 L HN 0.115 nan 8.230 nan 0.000 0.432 49 K N 0.448 120.398 120.400 -0.750 0.000 2.032 49 K HA -0.223 4.097 4.320 0.001 0.000 0.209 49 K C 2.018 177.859 176.600 -1.264 0.000 1.048 49 K CA 1.327 56.944 56.287 -1.117 0.000 0.927 49 K CB -0.326 31.344 32.500 -1.383 0.000 0.712 49 K HN 0.257 nan 8.250 nan 0.000 0.441 50 K N 0.574 120.468 120.400 -0.843 0.000 2.020 50 K HA -0.197 4.124 4.320 0.001 0.000 0.212 50 K C 1.977 178.571 176.600 -0.010 0.000 1.050 50 K CA 1.749 57.853 56.287 -0.306 0.000 0.929 50 K CB -0.182 32.209 32.500 -0.182 0.000 0.714 50 K HN 0.392 nan 8.250 nan 0.000 0.443 51 H N -2.089 116.935 119.070 -0.076 0.000 2.423 51 H HA -0.130 4.427 4.556 0.001 0.000 0.297 51 H C 2.215 177.587 175.328 0.074 0.000 1.075 51 H CA 1.136 57.200 56.048 0.028 0.000 1.342 51 H CB -0.095 29.689 29.762 0.037 0.000 1.395 51 H HN 0.465 nan 8.280 nan 0.000 0.530 52 H N 0.191 119.249 119.070 -0.020 0.000 2.319 52 H HA -0.196 4.360 4.556 0.000 0.000 0.299 52 H C 1.691 177.195 175.328 0.294 0.000 1.092 52 H CA 1.877 57.920 56.048 -0.008 0.000 1.302 52 H CB -0.241 29.332 29.762 -0.315 0.000 1.373 52 H HN 0.328 nan 8.280 nan 0.000 0.497 53 W N 0.800 122.162 121.300 0.103 0.000 2.381 53 W HA -0.044 4.617 4.660 0.000 0.000 0.301 53 W C 1.754 178.305 176.519 0.052 0.000 1.205 53 W CA 0.865 58.235 57.345 0.042 0.000 1.285 53 W CB -0.732 28.771 29.460 0.071 0.000 1.133 53 W HN 0.376 nan 8.180 nan 0.000 0.521 54 N N -0.313 118.576 118.700 0.314 0.000 2.325 54 N HA -0.032 4.708 4.740 0.001 0.000 0.182 54 N C 0.490 176.080 175.510 0.133 0.000 1.088 54 N CA 0.132 53.298 53.050 0.193 0.000 0.879 54 N CB 0.430 39.033 38.487 0.194 0.000 0.983 54 N HN -0.187 nan 8.380 nan 0.000 0.471 55 V N 1.885 121.909 119.914 0.182 0.000 2.694 55 V HA -0.032 4.088 4.120 0.001 0.000 0.306 55 V C -0.053 176.135 176.094 0.156 0.000 1.054 55 V CA 0.541 62.943 62.300 0.170 0.000 1.161 55 V CB 0.355 32.304 31.823 0.210 0.000 0.916 55 V HN 0.157 nan 8.190 nan 0.000 0.490 56 E N 3.940 124.193 120.200 0.088 0.000 2.393 56 E HA 0.747 5.097 4.350 0.001 0.000 0.273 56 E C -0.027 176.613 176.600 0.066 0.000 0.918 56 E CA -0.207 56.173 56.400 -0.032 0.000 0.773 56 E CB 2.140 31.784 29.700 -0.093 0.000 1.275 56 E HN 1.217 nan 8.360 nan 0.000 0.451 57 G N 0.223 109.045 108.800 0.036 0.000 2.396 57 G HA2 -0.048 3.912 3.960 0.001 0.000 0.254 57 G HA3 -0.048 3.912 3.960 0.001 0.000 0.254 57 G C 0.476 175.480 174.900 0.173 0.000 1.248 57 G CA -0.143 45.004 45.100 0.079 0.000 1.033 57 G HN 0.627 nan 8.290 nan 0.000 0.502 58 A N -0.828 122.060 122.820 0.112 0.000 1.972 58 A HA 0.180 4.500 4.320 0.001 0.000 0.219 58 A C 1.746 179.398 177.584 0.113 0.000 1.169 58 A CA 2.574 54.675 52.037 0.107 0.000 0.635 58 A CB -0.346 18.691 19.000 0.062 0.000 0.810 58 A HN 0.825 nan 8.150 nan 0.000 0.446 59 E N -1.013 119.249 120.200 0.104 0.000 2.499 59 E HA 0.200 4.550 4.350 0.001 0.000 0.199 59 E C 0.950 177.561 176.600 0.019 0.000 1.016 59 E CA -0.085 56.347 56.400 0.053 0.000 0.933 59 E CB -0.228 29.494 29.700 0.037 0.000 1.050 59 E HN 0.799 nan 8.360 nan 0.000 0.462 60 F N 0.336 120.292 119.950 0.010 0.000 2.186 60 F HA -0.025 4.503 4.527 0.000 0.000 0.299 60 F C 2.033 177.869 175.800 0.060 0.000 1.090 60 F CA 0.971 58.981 58.000 0.016 0.000 1.307 60 F CB 0.039 39.035 39.000 -0.006 0.000 1.019 60 F HN -0.084 nan 8.300 nan 0.000 0.489 61 R N 0.544 120.209 120.500 -1.391 0.000 2.073 61 R HA -0.162 4.178 4.340 0.001 0.000 0.229 61 R C 1.978 178.093 176.300 -0.309 0.000 1.120 61 R CA 1.873 57.314 56.100 -1.099 0.000 0.967 61 R CB -0.737 29.038 30.300 -0.875 0.000 0.862 61 R HN 0.454 nan 8.270 nan 0.000 0.436 62 D N 0.252 120.542 120.400 -0.183 0.000 2.104 62 D HA -0.170 4.471 4.640 0.001 0.000 0.194 62 D C 2.019 178.366 176.300 0.079 0.000 0.994 62 D CA 1.232 55.230 54.000 -0.003 0.000 0.830 62 D CB -0.032 40.795 40.800 0.046 0.000 0.959 62 D HN 0.216 nan 8.370 nan 0.000 0.452 63 L N -0.755 120.468 121.223 0.001 0.000 2.046 63 L HA -0.144 4.196 4.340 0.001 0.000 0.208 63 L C 2.444 179.417 176.870 0.172 0.000 1.077 63 L CA 1.379 56.230 54.840 0.019 0.000 0.747 63 L CB -0.588 41.414 42.059 -0.095 0.000 0.896 63 L HN 0.250 nan 8.230 nan 0.000 0.432 64 H N 0.175 119.270 119.070 0.041 0.000 2.352 64 H HA -0.182 4.374 4.556 0.000 0.000 0.299 64 H C 2.126 177.591 175.328 0.229 0.000 1.097 64 H CA 1.851 57.970 56.048 0.119 0.000 1.311 64 H CB -0.025 29.743 29.762 0.009 0.000 1.377 64 H HN 0.159 nan 8.280 nan 0.000 0.504 65 L N -1.073 120.232 121.223 0.137 0.000 2.027 65 L HA -0.115 4.225 4.340 0.001 0.000 0.206 65 L C 2.303 179.214 176.870 0.068 0.000 1.074 65 L CA 1.248 56.136 54.840 0.080 0.000 0.745 65 L CB -0.597 41.521 42.059 0.099 0.000 0.898 65 L HN 0.282 nan 8.230 nan 0.000 0.433 66 F N 0.994 120.970 119.950 0.044 0.000 2.095 66 F HA -0.246 4.281 4.527 0.001 0.000 0.298 66 F C 2.141 177.967 175.800 0.043 0.000 1.104 66 F CA 1.676 59.718 58.000 0.070 0.000 1.232 66 F CB -0.300 38.801 39.000 0.167 0.000 0.987 66 F HN -0.129 nan 8.300 nan 0.000 0.475 67 L N -0.116 121.012 121.223 -0.157 0.000 2.141 67 L HA -0.054 4.286 4.340 0.001 0.000 0.209 67 L C 2.810 179.453 176.870 -0.377 0.000 1.094 67 L CA 1.056 55.737 54.840 -0.265 0.000 0.763 67 L CB -1.513 40.567 42.059 0.035 0.000 0.908 67 L HN 0.352 nan 8.230 nan 0.000 0.437 68 G N -0.320 108.240 108.800 -0.400 0.000 2.421 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 68 G C 1.462 176.116 174.900 -0.410 0.000 1.171 68 G CA 0.489 45.161 45.100 -0.712 0.000 0.775 68 G HN 0.378 nan 8.290 nan 0.000 0.543 69 E N 0.375 120.396 120.200 -0.299 0.000 2.106 69 E HA -0.002 4.348 4.350 0.001 0.000 0.192 69 E C 2.915 179.371 176.600 -0.240 0.000 0.984 69 E CA 0.649 56.922 56.400 -0.212 0.000 0.806 69 E CB -0.125 29.489 29.700 -0.143 0.000 0.750 69 E HN 0.409 nan 8.360 nan 0.000 0.458 70 A N 1.403 123.984 122.820 -0.398 0.000 1.930 70 A HA -0.078 4.242 4.320 0.001 0.000 0.217 70 A C 2.366 179.851 177.584 -0.165 0.000 1.175 70 A CA 1.536 53.387 52.037 -0.310 0.000 0.627 70 A CB -0.511 18.189 19.000 -0.500 0.000 0.815 70 A HN 0.289 nan 8.150 nan 0.000 0.443 71 A N -0.214 122.467 122.820 -0.232 0.000 1.902 71 A HA -0.192 4.129 4.320 0.001 0.000 0.217 71 A C 2.034 179.621 177.584 0.005 0.000 1.181 71 A CA 1.835 53.775 52.037 -0.162 0.000 0.623 71 A CB -0.564 18.194 19.000 -0.404 0.000 0.818 71 A HN 0.678 nan 8.150 nan 0.000 0.443 72 E N -0.751 119.406 120.200 -0.072 0.000 2.077 72 E HA -0.168 4.182 4.350 0.001 0.000 0.193 72 E C 1.950 178.521 176.600 -0.049 0.000 0.989 72 E CA 1.665 58.043 56.400 -0.037 0.000 0.800 72 E CB -0.201 29.460 29.700 -0.065 0.000 0.746 72 E HN 0.534 nan 8.360 nan 0.000 0.452 73 T N 0.539 115.060 114.554 -0.056 0.000 2.684 73 T HA -0.172 4.178 4.350 0.001 0.000 0.267 73 T C 1.845 176.511 174.700 -0.057 0.000 1.036 73 T CA 1.468 63.542 62.100 -0.045 0.000 1.148 73 T CB -0.366 68.490 68.868 -0.022 0.000 0.863 73 T HN 0.370 nan 8.240 nan 0.000 0.436 74 A N 1.258 124.052 122.820 -0.044 0.000 1.933 74 A HA -0.142 4.179 4.320 0.001 0.000 0.218 74 A C 2.272 179.729 177.584 -0.212 0.000 1.175 74 A CA 1.620 53.607 52.037 -0.084 0.000 0.628 74 A CB -0.532 18.447 19.000 -0.035 0.000 0.814 74 A HN 0.494 nan 8.150 nan 0.000 0.444 75 E N -0.055 120.017 120.200 -0.214 0.000 2.077 75 E HA -0.218 4.133 4.350 0.001 0.000 0.193 75 E C 1.905 178.308 176.600 -0.329 0.000 0.989 75 E CA 1.542 57.674 56.400 -0.446 0.000 0.800 75 E CB -0.120 29.358 29.700 -0.370 0.000 0.746 75 E HN 0.780 nan 8.360 nan 0.000 0.452 76 E N -0.218 119.867 120.200 -0.191 0.000 2.106 76 E HA -0.121 4.229 4.350 0.001 0.000 0.192 76 E C 2.210 178.724 176.600 -0.143 0.000 0.984 76 E CA 0.928 57.245 56.400 -0.138 0.000 0.806 76 E CB 0.162 29.811 29.700 -0.086 0.000 0.750 76 E HN 0.089 nan 8.360 nan 0.000 0.458 77 V N 1.428 121.252 119.914 -0.150 0.000 2.307 77 V HA -0.263 3.858 4.120 0.001 0.000 0.245 77 V C 2.347 178.336 176.094 -0.176 0.000 1.045 77 V CA 1.800 64.022 62.300 -0.130 0.000 1.024 77 V CB -0.693 31.070 31.823 -0.100 0.000 0.651 77 V HN 0.316 nan 8.190 nan 0.000 0.449 78 A N 0.089 122.730 122.820 -0.297 0.000 1.908 78 A HA -0.347 3.973 4.320 0.001 0.000 0.218 78 A C 2.036 179.468 177.584 -0.253 0.000 1.181 78 A CA 2.467 54.264 52.037 -0.401 0.000 0.627 78 A CB -0.782 17.637 19.000 -0.968 0.000 0.818 78 A HN 0.619 nan 8.150 nan 0.000 0.445 79 D N -0.922 119.345 120.400 -0.221 0.000 2.117 79 D HA -0.141 4.499 4.640 0.001 0.000 0.197 79 D C 1.962 178.217 176.300 -0.075 0.000 0.987 79 D CA 1.377 55.309 54.000 -0.112 0.000 0.829 79 D CB -0.034 40.708 40.800 -0.097 0.000 0.961 79 D HN 0.396 nan 8.370 nan 0.000 0.460 80 E N -0.303 119.849 120.200 -0.080 0.000 2.077 80 E HA -0.138 4.212 4.350 0.001 0.000 0.193 80 E C 2.192 178.764 176.600 -0.047 0.000 0.989 80 E CA 0.538 56.905 56.400 -0.054 0.000 0.800 80 E CB -0.183 29.485 29.700 -0.054 0.000 0.746 80 E HN 0.324 nan 8.360 nan 0.000 0.452 81 L N 0.651 121.839 121.223 -0.059 0.000 2.056 81 L HA -0.088 4.252 4.340 0.001 0.000 0.207 81 L C 2.390 179.235 176.870 -0.040 0.000 1.078 81 L CA 1.719 56.532 54.840 -0.046 0.000 0.749 81 L CB -1.311 40.719 42.059 -0.048 0.000 0.901 81 L HN 0.019 nan 8.230 nan 0.000 0.433 82 A N -0.847 121.952 122.820 -0.036 0.000 1.898 82 A HA -0.176 4.145 4.320 0.001 0.000 0.216 82 A C 2.239 179.809 177.584 -0.022 0.000 1.181 82 A CA 1.402 53.428 52.037 -0.018 0.000 0.620 82 A CB -0.430 18.579 19.000 0.016 0.000 0.819 82 A HN 0.484 nan 8.150 nan 0.000 0.442 83 E N -1.012 119.175 120.200 -0.022 0.000 2.150 83 E HA -0.172 4.178 4.350 0.001 0.000 0.193 83 E C 2.256 178.844 176.600 -0.021 0.000 0.985 83 E CA 0.941 57.330 56.400 -0.018 0.000 0.814 83 E CB -0.072 29.619 29.700 -0.016 0.000 0.752 83 E HN 0.408 nan 8.360 nan 0.000 0.466 84 R N 0.863 121.348 120.500 -0.025 0.000 2.075 84 R HA -0.085 4.256 4.340 0.001 0.000 0.232 84 R C 2.118 178.398 176.300 -0.034 0.000 1.126 84 R CA 0.869 56.954 56.100 -0.025 0.000 0.963 84 R CB -0.727 29.559 30.300 -0.024 0.000 0.858 84 R HN -0.001 nan 8.270 nan 0.000 0.435 85 V N 1.027 120.914 119.914 -0.045 0.000 2.282 85 V HA -0.289 3.831 4.120 0.001 0.000 0.249 85 V C 2.486 178.551 176.094 -0.048 0.000 1.057 85 V CA 2.214 64.479 62.300 -0.059 0.000 1.032 85 V CB -0.581 31.192 31.823 -0.083 0.000 0.645 85 V HN 0.450 nan 8.190 nan 0.000 0.447 86 Q N -0.394 119.384 119.800 -0.037 0.000 2.119 86 Q HA -0.138 4.202 4.340 0.001 0.000 0.201 86 Q C 2.274 178.260 176.000 -0.023 0.000 0.972 86 Q CA 1.865 57.651 55.803 -0.028 0.000 0.847 86 Q CB -0.272 28.454 28.738 -0.020 0.000 0.903 86 Q HN 0.638 nan 8.270 nan 0.000 0.433 87 A N 0.420 123.227 122.820 -0.021 0.000 1.969 87 A HA -0.077 4.244 4.320 0.001 0.000 0.218 87 A C 1.928 179.501 177.584 -0.018 0.000 1.169 87 A CA 0.777 52.804 52.037 -0.016 0.000 0.635 87 A CB -0.413 18.579 19.000 -0.012 0.000 0.810 87 A HN 0.387 nan 8.150 nan 0.000 0.445 88 L N -0.937 120.271 121.223 -0.025 0.000 2.612 88 L HA 0.212 4.552 4.340 0.001 0.000 0.230 88 L C 1.491 178.344 176.870 -0.028 0.000 1.140 88 L CA 0.444 55.268 54.840 -0.027 0.000 0.896 88 L CB -0.270 41.769 42.059 -0.034 0.000 1.065 88 L HN 0.565 nan 8.230 nan 0.000 0.447 89 G N -0.038 108.747 108.800 -0.026 0.000 2.136 89 G HA2 -0.212 3.748 3.960 0.001 0.000 0.242 89 G HA3 -0.212 3.748 3.960 0.001 0.000 0.242 89 G C 0.430 175.312 174.900 -0.030 0.000 0.989 89 G CA -0.063 45.023 45.100 -0.024 0.000 0.682 89 G HN 0.523 nan 8.290 nan 0.000 0.522 90 G N -1.679 107.098 108.800 -0.040 0.000 2.613 90 G HA2 0.692 4.652 3.960 0.001 0.000 0.303 90 G HA3 0.692 4.652 3.960 0.001 0.000 0.303 90 G C -0.521 174.347 174.900 -0.053 0.000 1.312 90 G CA -0.186 44.883 45.100 -0.051 0.000 1.036 90 G HN 0.925 nan 8.290 nan 0.000 0.513 91 V N 2.509 122.382 119.914 -0.068 0.000 2.350 91 V HA 0.332 4.452 4.120 0.001 0.000 0.285 91 V C -1.987 174.042 176.094 -0.108 0.000 1.014 91 V CA -1.295 60.969 62.300 -0.060 0.000 0.831 91 V CB 1.607 33.410 31.823 -0.034 0.000 1.000 91 V HN 0.608 nan 8.190 nan 0.000 0.433 92 P HA 0.139 nan 4.420 nan 0.000 0.271 92 P C -0.332 176.933 177.300 -0.059 0.000 1.216 92 P CA -0.209 62.826 63.100 -0.109 0.000 0.776 92 P CB 0.368 32.050 31.700 -0.031 0.000 0.881 93 H N 1.421 120.507 119.070 0.027 0.000 3.094 93 H HA 0.108 4.665 4.556 0.001 0.000 0.320 93 H C 1.124 176.470 175.328 0.029 0.000 1.000 93 H CA 0.597 56.661 56.048 0.027 0.000 1.413 93 H CB 0.320 30.104 29.762 0.037 0.000 1.405 93 H HN 0.545 nan 8.280 nan 0.000 0.586 94 A N 3.208 126.107 122.820 0.132 0.000 1.971 94 A HA 0.077 4.398 4.320 0.001 0.000 0.200 94 A C 1.022 178.599 177.584 -0.012 0.000 1.658 94 A CA 0.432 52.497 52.037 0.047 0.000 0.962 94 A CB -0.314 18.706 19.000 0.032 0.000 1.053 94 A HN 0.624 nan 8.150 nan 0.000 0.533 95 S N 0.578 116.274 115.700 -0.007 0.000 2.585 95 S HA 0.318 4.788 4.470 0.001 0.000 0.273 95 S C -1.742 172.822 174.600 -0.060 0.000 1.339 95 S CA -0.493 57.686 58.200 -0.035 0.000 1.028 95 S CB 0.855 64.042 63.200 -0.023 0.000 0.906 95 S HN 0.089 nan 8.310 nan 0.000 0.528 96 P HA -0.160 nan 4.420 nan 0.000 0.215 96 P C 1.548 178.798 177.300 -0.084 0.000 1.153 96 P CA 1.617 64.651 63.100 -0.109 0.000 0.853 96 P CB -0.050 31.571 31.700 -0.132 0.000 0.788 97 E N -0.801 119.360 120.200 -0.065 0.000 2.077 97 E HA -0.156 4.195 4.350 0.001 0.000 0.193 97 E C 1.439 178.003 176.600 -0.061 0.000 0.989 97 E CA 1.714 58.081 56.400 -0.055 0.000 0.800 97 E CB -1.088 28.587 29.700 -0.042 0.000 0.746 97 E HN 0.080 nan 8.360 nan 0.000 0.452 98 T N 1.617 116.134 114.554 -0.063 0.000 2.708 98 T HA -0.100 4.250 4.350 0.001 0.000 0.266 98 T C 1.928 176.543 174.700 -0.142 0.000 1.037 98 T CA 1.463 63.505 62.100 -0.098 0.000 1.146 98 T CB -0.231 68.601 68.868 -0.059 0.000 0.865 98 T HN 0.135 nan 8.240 nan 0.000 0.435 99 L N 0.657 121.835 121.223 -0.075 0.000 2.046 99 L HA -0.145 4.195 4.340 0.001 0.000 0.208 99 L C 2.875 179.725 176.870 -0.034 0.000 1.077 99 L CA 1.476 56.297 54.840 -0.032 0.000 0.747 99 L CB -0.492 41.589 42.059 0.037 0.000 0.896 99 L HN 0.286 nan 8.230 nan 0.000 0.432 100 Q N -0.220 119.558 119.800 -0.037 0.000 2.123 100 Q HA -0.162 4.178 4.340 0.001 0.000 0.199 100 Q C 2.289 178.265 176.000 -0.041 0.000 0.966 100 Q CA 1.435 57.222 55.803 -0.026 0.000 0.845 100 Q CB -0.049 28.670 28.738 -0.031 0.000 0.907 100 Q HN 0.486 nan 8.270 nan 0.000 0.439 101 A N 0.759 123.541 122.820 -0.063 0.000 1.933 101 A HA -0.163 4.157 4.320 0.001 0.000 0.218 101 A C 1.752 179.286 177.584 -0.083 0.000 1.175 101 A CA 1.474 53.471 52.037 -0.065 0.000 0.628 101 A CB -0.347 18.611 19.000 -0.071 0.000 0.814 101 A HN 0.381 nan 8.150 nan 0.000 0.444 102 E N -0.010 120.106 120.200 -0.141 0.000 2.435 102 E HA 0.194 4.544 4.350 0.001 0.000 0.195 102 E C 0.824 177.390 176.600 -0.057 0.000 1.029 102 E CA 0.561 56.864 56.400 -0.161 0.000 0.865 102 E CB -0.288 29.150 29.700 -0.436 0.000 0.833 102 E HN 0.555 nan 8.360 nan 0.000 0.510 103 A N 1.378 124.181 122.820 -0.028 0.000 2.371 103 A HA 0.200 4.521 4.320 0.001 0.000 0.257 103 A C 1.316 178.905 177.584 0.010 0.000 1.089 103 A CA 0.168 52.211 52.037 0.010 0.000 0.794 103 A CB 0.495 19.508 19.000 0.021 0.000 1.029 103 A HN 0.140 nan 8.150 nan 0.000 0.488 104 S N 1.043 116.756 115.700 0.021 0.000 2.503 104 S HA 0.129 4.599 4.470 0.001 0.000 0.215 104 S C 0.800 175.409 174.600 0.014 0.000 1.003 104 S CA 0.506 58.717 58.200 0.018 0.000 0.910 104 S CB -1.249 61.966 63.200 0.026 0.000 0.790 104 S HN 1.503 nan 8.310 nan 0.000 0.514 105 V N 0.919 120.842 119.914 0.014 0.000 3.237 105 V HA 0.354 4.475 4.120 0.001 0.000 0.305 105 V C -0.361 175.739 176.094 0.010 0.000 1.096 105 V CA -0.865 61.441 62.300 0.010 0.000 1.130 105 V CB 0.107 31.932 31.823 0.002 0.000 1.048 105 V HN 0.148 nan 8.190 nan 0.000 0.484 106 D N 1.505 121.911 120.400 0.010 0.000 2.304 106 D HA 0.455 5.095 4.640 0.001 0.000 0.250 106 D C -0.194 176.116 176.300 0.017 0.000 1.107 106 D CA 0.113 54.120 54.000 0.012 0.000 0.885 106 D CB 1.824 42.630 40.800 0.010 0.000 1.192 106 D HN 0.767 nan 8.370 nan 0.000 0.436 107 V N 0.981 120.907 119.914 0.021 0.000 2.555 107 V HA 0.279 4.400 4.120 0.001 0.000 0.302 107 V C -0.081 176.044 176.094 0.051 0.000 1.038 107 V CA -0.772 61.546 62.300 0.030 0.000 0.887 107 V CB 1.710 33.546 31.823 0.023 0.000 0.991 107 V HN 0.416 nan 8.190 nan 0.000 0.434 108 E N 3.685 123.935 120.200 0.082 0.000 2.437 108 E HA 0.094 4.445 4.350 0.001 0.000 0.263 108 E C -0.323 176.365 176.600 0.146 0.000 1.030 108 E CA 0.249 56.737 56.400 0.146 0.000 0.934 108 E CB 0.496 30.354 29.700 0.263 0.000 0.943 108 E HN 0.963 nan 8.360 nan 0.000 0.444 109 D N 2.139 122.647 120.400 0.179 0.000 2.349 109 D HA -0.089 4.551 4.640 0.001 0.000 0.239 109 D C 0.555 176.945 176.300 0.150 0.000 1.315 109 D CA -0.107 53.981 54.000 0.148 0.000 0.937 109 D CB 0.525 41.410 40.800 0.142 0.000 1.133 109 D HN 0.250 nan 8.370 nan 0.000 0.489 110 E N -0.705 119.547 120.200 0.086 0.000 2.511 110 E HA -0.019 4.331 4.350 0.001 0.000 0.196 110 E C -0.292 176.311 176.600 0.005 0.000 1.066 110 E CA 0.290 56.723 56.400 0.055 0.000 0.871 110 E CB -0.255 29.467 29.700 0.036 0.000 0.863 110 E HN 0.430 nan 8.360 nan 0.000 0.520 111 D N 0.195 120.565 120.400 -0.051 0.000 2.357 111 D HA 0.060 4.701 4.640 0.001 0.000 0.242 111 D C -0.008 176.043 176.300 -0.415 0.000 1.153 111 D CA -0.081 53.769 54.000 -0.250 0.000 0.918 111 D CB 1.346 41.927 40.800 -0.365 0.000 1.181 111 D HN -0.263 nan 8.370 nan 0.000 0.435 112 V N 2.212 121.880 119.914 -0.409 0.000 2.370 112 V HA 0.219 4.340 4.120 0.001 0.000 0.279 112 V C -0.437 175.380 176.094 -0.462 0.000 1.029 112 V CA -0.533 61.600 62.300 -0.279 0.000 0.870 112 V CB 0.060 31.826 31.823 -0.094 0.000 0.984 112 V HN 0.353 nan 8.190 nan 0.000 0.451 113 Y N 1.857 122.178 120.300 0.035 0.000 2.488 113 Y HA 0.421 4.971 4.550 0.001 0.000 0.325 113 Y C 0.845 176.728 175.900 -0.028 0.000 1.204 113 Y CA -1.139 56.962 58.100 0.002 0.000 1.229 113 Y CB 0.783 39.242 38.460 -0.001 0.000 1.274 113 Y HN 0.838 nan 8.280 nan 0.000 0.493 114 D N -0.211 120.273 120.400 0.140 0.000 2.362 114 D HA -0.032 4.609 4.640 0.001 0.000 0.238 114 D C 0.801 177.111 176.300 0.016 0.000 1.212 114 D CA -0.257 53.777 54.000 0.056 0.000 0.902 114 D CB 0.810 41.641 40.800 0.051 0.000 1.180 114 D HN 0.464 nan 8.370 nan 0.000 0.445 115 I N 0.173 120.739 120.570 -0.008 0.000 2.394 115 I HA -0.134 4.036 4.170 0.001 0.000 0.251 115 I C 2.097 178.183 176.117 -0.052 0.000 1.136 115 I CA 1.155 62.426 61.300 -0.047 0.000 1.425 115 I CB -0.276 37.707 38.000 -0.028 0.000 1.079 115 I HN 0.403 nan 8.210 nan 0.000 0.425 116 R N -0.608 119.881 120.500 -0.019 0.000 2.081 116 R HA -0.136 4.205 4.340 0.001 0.000 0.235 116 R C 2.159 178.449 176.300 -0.016 0.000 1.131 116 R CA 1.988 58.082 56.100 -0.010 0.000 0.960 116 R CB -0.905 29.398 30.300 0.004 0.000 0.856 116 R HN 0.353 nan 8.270 nan 0.000 0.436 117 T N 0.512 115.058 114.554 -0.015 0.000 2.777 117 T HA -0.090 4.260 4.350 0.001 0.000 0.266 117 T C 2.025 176.694 174.700 -0.053 0.000 1.040 117 T CA 1.555 63.637 62.100 -0.031 0.000 1.141 117 T CB -0.099 68.759 68.868 -0.016 0.000 0.868 117 T HN 0.212 nan 8.240 nan 0.000 0.444 118 S N 1.426 117.064 115.700 -0.104 0.000 2.353 118 S HA -0.055 4.415 4.470 0.001 0.000 0.222 118 S C 1.963 176.461 174.600 -0.170 0.000 1.035 118 S CA 0.835 58.835 58.200 -0.334 0.000 1.025 118 S CB -0.487 62.232 63.200 -0.802 0.000 0.902 118 S HN 0.159 nan 8.310 nan 0.000 0.440 119 L N 1.611 122.781 121.223 -0.089 0.000 2.079 119 L HA -0.036 4.305 4.340 0.001 0.000 0.210 119 L C 2.618 179.543 176.870 0.092 0.000 1.081 119 L CA 1.656 56.527 54.840 0.053 0.000 0.752 119 L CB -1.649 40.433 42.059 0.040 0.000 0.896 119 L HN 0.322 nan 8.230 nan 0.000 0.433 120 A N -0.611 122.238 122.820 0.049 0.000 1.933 120 A HA -0.195 4.125 4.320 0.001 0.000 0.218 120 A C 2.139 179.764 177.584 0.069 0.000 1.175 120 A CA 1.608 53.677 52.037 0.054 0.000 0.628 120 A CB -0.517 18.495 19.000 0.021 0.000 0.814 120 A HN 0.461 nan 8.150 nan 0.000 0.444 121 N N 0.779 119.519 118.700 0.066 0.000 2.120 121 N HA -0.132 4.608 4.740 0.001 0.000 0.188 121 N C 1.130 176.717 175.510 0.130 0.000 1.024 121 N CA 1.621 54.721 53.050 0.084 0.000 0.852 121 N CB -0.469 38.076 38.487 0.098 0.000 1.003 121 N HN 0.453 nan 8.380 nan 0.000 0.424 122 D N 0.587 121.106 120.400 0.197 0.000 2.117 122 D HA -0.122 4.519 4.640 0.001 0.000 0.197 122 D C 1.929 178.399 176.300 0.284 0.000 0.987 122 D CA 0.548 54.682 54.000 0.223 0.000 0.829 122 D CB -0.245 40.752 40.800 0.327 0.000 0.961 122 D HN 0.258 nan 8.370 nan 0.000 0.460 123 M N 0.482 120.240 119.600 0.264 0.000 2.159 123 M HA -0.159 4.321 4.480 0.001 0.000 0.263 123 M C 2.006 178.421 176.300 0.192 0.000 1.063 123 M CA 1.364 56.815 55.300 0.251 0.000 1.110 123 M CB 0.103 32.791 32.600 0.146 0.000 1.374 123 M HN 0.008 nan 8.290 nan 0.000 0.411 124 A N 0.502 123.399 122.820 0.127 0.000 1.902 124 A HA -0.148 4.173 4.320 0.001 0.000 0.217 124 A C 1.923 179.552 177.584 0.075 0.000 1.181 124 A CA 1.498 53.585 52.037 0.084 0.000 0.623 124 A CB -0.878 18.154 19.000 0.054 0.000 0.818 124 A HN 0.565 nan 8.150 nan 0.000 0.443 125 I N -2.038 118.568 120.570 0.059 0.000 2.142 125 I HA -0.307 3.863 4.170 0.001 0.000 0.240 125 I C 2.420 178.533 176.117 -0.006 0.000 1.078 125 I CA 1.720 63.016 61.300 -0.007 0.000 1.343 125 I CB -0.641 37.314 38.000 -0.076 0.000 1.046 125 I HN 0.403 nan 8.210 nan 0.000 0.405 126 Y N 1.111 121.432 120.300 0.035 0.000 2.102 126 Y HA -0.286 4.265 4.550 0.000 0.000 0.280 126 Y C 2.676 178.584 175.900 0.014 0.000 1.178 126 Y CA 1.689 59.805 58.100 0.027 0.000 1.146 126 Y CB -0.956 37.528 38.460 0.040 0.000 0.968 126 Y HN 0.188 nan 8.280 nan 0.000 0.504 127 G N -0.559 108.348 108.800 0.179 0.000 2.418 127 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 127 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 127 G C 1.166 176.099 174.900 0.055 0.000 1.158 127 G CA 1.363 46.521 45.100 0.098 0.000 0.771 127 G HN 0.292 nan 8.290 nan 0.000 0.545 128 D N 0.538 120.963 120.400 0.042 0.000 2.117 128 D HA -0.068 4.572 4.640 0.001 0.000 0.197 128 D C 2.513 178.813 176.300 -0.000 0.000 0.987 128 D CA 0.495 54.504 54.000 0.015 0.000 0.829 128 D CB -0.191 40.617 40.800 0.012 0.000 0.961 128 D HN 0.375 nan 8.370 nan 0.000 0.460 129 I N 0.302 120.877 120.570 0.008 0.000 2.315 129 I HA -0.202 3.969 4.170 0.001 0.000 0.248 129 I C 2.249 178.363 176.117 -0.005 0.000 1.117 129 I CA 0.616 61.915 61.300 -0.002 0.000 1.404 129 I CB -0.092 37.902 38.000 -0.010 0.000 1.071 129 I HN -0.018 nan 8.210 nan 0.000 0.419 130 I N 0.593 121.179 120.570 0.027 0.000 2.179 130 I HA -0.277 3.893 4.170 0.001 0.000 0.242 130 I C 2.487 178.586 176.117 -0.030 0.000 1.088 130 I CA 1.526 62.834 61.300 0.014 0.000 1.357 130 I CB -0.336 37.688 38.000 0.041 0.000 1.051 130 I HN 0.230 nan 8.210 nan 0.000 0.409 131 E N 0.806 120.986 120.200 -0.032 0.000 2.077 131 E HA -0.217 4.133 4.350 0.001 0.000 0.193 131 E C 2.348 178.876 176.600 -0.121 0.000 0.989 131 E CA 1.289 57.656 56.400 -0.056 0.000 0.800 131 E CB -0.197 29.481 29.700 -0.036 0.000 0.746 131 E HN 0.519 nan 8.360 nan 0.000 0.452 132 A N 0.946 123.669 122.820 -0.162 0.000 1.902 132 A HA -0.171 4.149 4.320 0.001 0.000 0.217 132 A C 2.375 179.621 177.584 -0.564 0.000 1.181 132 A CA 1.859 53.675 52.037 -0.368 0.000 0.623 132 A CB -0.802 18.037 19.000 -0.268 0.000 0.818 132 A HN 0.165 nan 8.150 nan 0.000 0.443 133 T N -0.434 113.965 114.554 -0.257 0.000 2.821 133 T HA -0.103 4.247 4.350 0.001 0.000 0.267 133 T C 2.032 176.675 174.700 -0.096 0.000 1.046 133 T CA 1.429 63.448 62.100 -0.136 0.000 1.139 133 T CB -0.213 68.633 68.868 -0.036 0.000 0.871 133 T HN 0.520 nan 8.240 nan 0.000 0.454 134 R N 1.013 121.457 120.500 -0.094 0.000 2.081 134 R HA -0.064 4.277 4.340 0.001 0.000 0.235 134 R C 2.524 178.791 176.300 -0.055 0.000 1.131 134 R CA 1.372 57.438 56.100 -0.056 0.000 0.960 134 R CB -0.185 30.087 30.300 -0.047 0.000 0.856 134 R HN 0.549 nan 8.270 nan 0.000 0.436 135 E N -0.364 119.768 120.200 -0.113 0.000 2.072 135 E HA -0.179 4.172 4.350 0.001 0.000 0.191 135 E C 1.835 178.456 176.600 0.035 0.000 0.985 135 E CA 1.159 57.520 56.400 -0.064 0.000 0.801 135 E CB -0.137 29.504 29.700 -0.097 0.000 0.750 135 E HN 0.637 nan 8.360 nan 0.000 0.452 136 H N 0.019 119.087 119.070 -0.003 0.000 2.423 136 H HA -0.068 4.489 4.556 0.001 0.000 0.297 136 H C 2.621 177.943 175.328 -0.010 0.000 1.075 136 H CA 1.348 57.391 56.048 -0.007 0.000 1.342 136 H CB 0.039 29.796 29.762 -0.008 0.000 1.395 136 H HN 0.233 nan 8.280 nan 0.000 0.530 137 T N -0.648 113.967 114.554 0.101 0.000 2.777 137 T HA -0.140 4.210 4.350 0.001 0.000 0.266 137 T C 1.732 176.457 174.700 0.042 0.000 1.040 137 T CA 1.268 63.401 62.100 0.056 0.000 1.141 137 T CB -0.105 68.783 68.868 0.032 0.000 0.868 137 T HN 0.425 nan 8.240 nan 0.000 0.444 138 E N 0.864 121.088 120.200 0.039 0.000 2.077 138 E HA -0.047 4.303 4.350 0.001 0.000 0.193 138 E C 2.152 178.767 176.600 0.025 0.000 0.989 138 E CA 1.108 57.525 56.400 0.029 0.000 0.800 138 E CB -0.340 29.374 29.700 0.023 0.000 0.746 138 E HN 0.352 nan 8.360 nan 0.000 0.452 139 L N 1.384 122.632 121.223 0.042 0.000 1.989 139 L HA -0.202 4.138 4.340 0.001 0.000 0.211 139 L C 2.294 179.159 176.870 -0.009 0.000 1.071 139 L CA 2.322 57.178 54.840 0.026 0.000 0.749 139 L CB -0.804 41.286 42.059 0.052 0.000 0.890 139 L HN 0.049 nan 8.230 nan 0.000 0.431 140 A N -1.058 121.756 122.820 -0.009 0.000 1.908 140 A HA -0.224 4.097 4.320 0.001 0.000 0.218 140 A C 2.221 179.741 177.584 -0.107 0.000 1.181 140 A CA 1.901 53.908 52.037 -0.051 0.000 0.627 140 A CB -0.673 18.309 19.000 -0.029 0.000 0.818 140 A HN 0.636 nan 8.150 nan 0.000 0.445 141 E N -0.228 119.929 120.200 -0.072 0.000 2.107 141 E HA -0.146 4.204 4.350 0.001 0.000 0.191 141 E C 1.711 178.249 176.600 -0.104 0.000 0.982 141 E CA 1.147 57.482 56.400 -0.109 0.000 0.809 141 E CB -0.325 29.391 29.700 0.027 0.000 0.756 141 E HN 0.777 nan 8.360 nan 0.000 0.459 142 N N 0.461 119.133 118.700 -0.047 0.000 2.309 142 N HA -0.074 4.666 4.740 0.001 0.000 0.182 142 N C 1.663 177.144 175.510 -0.048 0.000 1.018 142 N CA 0.348 53.381 53.050 -0.027 0.000 0.876 142 N CB 0.054 38.536 38.487 -0.008 0.000 0.972 142 N HN 0.070 nan 8.380 nan 0.000 0.434 143 L N -0.181 120.996 121.223 -0.076 0.000 2.599 143 L HA 0.142 4.482 4.340 0.001 0.000 0.230 143 L C 1.284 178.083 176.870 -0.118 0.000 1.141 143 L CA 0.049 54.842 54.840 -0.077 0.000 0.877 143 L CB -0.186 41.831 42.059 -0.069 0.000 1.009 143 L HN 0.235 nan 8.230 nan 0.000 0.447 144 G N 0.239 108.908 108.800 -0.218 0.000 2.148 144 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 144 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 144 G C 0.146 174.775 174.900 -0.452 0.000 0.981 144 G CA 0.391 45.284 45.100 -0.346 0.000 0.670 144 G HN 0.395 nan 8.290 nan 0.000 0.528 145 D N 0.183 120.370 120.400 -0.355 0.000 2.563 145 D HA 0.303 4.943 4.640 0.001 0.000 0.222 145 D C 1.558 177.731 176.300 -0.212 0.000 1.145 145 D CA -0.610 53.268 54.000 -0.204 0.000 1.001 145 D CB -0.226 40.511 40.800 -0.106 0.000 1.049 145 D HN 0.439 nan 8.370 nan 0.000 0.515 146 H N 1.510 120.590 119.070 0.017 0.000 2.462 146 H HA -0.029 4.527 4.556 0.001 0.000 0.292 146 H C 1.707 177.066 175.328 0.051 0.000 1.049 146 H CA 1.160 57.225 56.048 0.028 0.000 1.334 146 H CB 0.210 29.977 29.762 0.009 0.000 1.404 146 H HN 0.480 nan 8.280 nan 0.000 0.544 147 A N 0.594 123.490 122.820 0.127 0.000 1.898 147 A HA -0.126 4.194 4.320 0.001 0.000 0.216 147 A C 2.590 180.239 177.584 0.109 0.000 1.181 147 A CA 1.813 53.917 52.037 0.112 0.000 0.620 147 A CB -0.750 18.290 19.000 0.066 0.000 0.819 147 A HN 0.322 nan 8.150 nan 0.000 0.442 148 T N 0.315 114.901 114.554 0.053 0.000 2.746 148 T HA -0.020 4.330 4.350 0.001 0.000 0.267 148 T C 2.232 176.958 174.700 0.044 0.000 1.039 148 T CA 1.571 63.689 62.100 0.030 0.000 1.142 148 T CB -0.433 68.432 68.868 -0.006 0.000 0.866 148 T HN 0.581 nan 8.240 nan 0.000 0.444 149 A N 0.966 123.819 122.820 0.054 0.000 1.902 149 A HA -0.174 4.146 4.320 0.001 0.000 0.217 149 A C 2.007 179.644 177.584 0.090 0.000 1.181 149 A CA 2.277 54.353 52.037 0.065 0.000 0.623 149 A CB -0.912 18.131 19.000 0.071 0.000 0.818 149 A HN 0.695 nan 8.150 nan 0.000 0.443 150 H N -0.909 118.185 119.070 0.040 0.000 2.326 150 H HA -0.055 4.502 4.556 0.000 0.000 0.301 150 H C 1.973 177.312 175.328 0.018 0.000 1.081 150 H CA 2.038 58.105 56.048 0.032 0.000 1.334 150 H CB -0.264 29.520 29.762 0.037 0.000 1.385 150 H HN 0.399 nan 8.280 nan 0.000 0.504 151 M N -0.198 119.380 119.600 -0.037 0.000 2.108 151 M HA -0.162 4.319 4.480 0.001 0.000 0.261 151 M C 1.784 178.026 176.300 -0.097 0.000 1.066 151 M CA 1.660 56.906 55.300 -0.090 0.000 1.107 151 M CB -0.090 32.509 32.600 -0.002 0.000 1.356 151 M HN 0.427 nan 8.290 nan 0.000 0.406 152 L N -0.379 120.816 121.223 -0.046 0.000 2.046 152 L HA -0.213 4.128 4.340 0.001 0.000 0.208 152 L C 2.574 179.413 176.870 -0.052 0.000 1.077 152 L CA 1.353 56.177 54.840 -0.027 0.000 0.747 152 L CB -0.561 41.508 42.059 0.016 0.000 0.896 152 L HN 0.312 nan 8.230 nan 0.000 0.432 153 R N -0.403 120.051 120.500 -0.077 0.000 2.092 153 R HA -0.120 4.220 4.340 0.001 0.000 0.231 153 R C 2.193 178.421 176.300 -0.121 0.000 1.119 153 R CA 0.939 56.989 56.100 -0.083 0.000 0.970 153 R CB -0.174 30.084 30.300 -0.071 0.000 0.864 153 R HN 0.378 nan 8.270 nan 0.000 0.440 154 E N -0.172 119.905 120.200 -0.204 0.000 2.106 154 E HA -0.120 4.230 4.350 0.001 0.000 0.192 154 E C 2.077 178.615 176.600 -0.103 0.000 0.984 154 E CA 1.396 57.684 56.400 -0.187 0.000 0.806 154 E CB -0.137 29.400 29.700 -0.272 0.000 0.750 154 E HN 0.491 nan 8.360 nan 0.000 0.458 155 G N 1.475 110.223 108.800 -0.086 0.000 2.394 155 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 155 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 155 G C 1.630 176.512 174.900 -0.030 0.000 1.165 155 G CA 0.407 45.476 45.100 -0.051 0.000 0.784 155 G HN 0.175 nan 8.290 nan 0.000 0.535 156 L N 0.817 122.020 121.223 -0.033 0.000 2.042 156 L HA 0.029 4.369 4.340 0.001 0.000 0.210 156 L C 2.394 179.250 176.870 -0.024 0.000 1.076 156 L CA 1.290 56.119 54.840 -0.019 0.000 0.749 156 L CB -0.325 41.719 42.059 -0.025 0.000 0.893 156 L HN 0.187 nan 8.230 nan 0.000 0.432 157 I N -0.477 120.068 120.570 -0.040 0.000 2.286 157 I HA -0.227 3.943 4.170 0.001 0.000 0.248 157 I C 2.159 178.251 176.117 -0.042 0.000 1.115 157 I CA 1.479 62.751 61.300 -0.047 0.000 1.392 157 I CB -0.431 37.539 38.000 -0.050 0.000 1.065 157 I HN 0.415 nan 8.210 nan 0.000 0.418 158 E N 0.443 120.627 120.200 -0.027 0.000 2.106 158 E HA -0.163 4.188 4.350 0.001 0.000 0.192 158 E C 2.183 178.789 176.600 0.009 0.000 0.984 158 E CA 0.760 57.154 56.400 -0.010 0.000 0.806 158 E CB -0.300 29.397 29.700 -0.006 0.000 0.750 158 E HN 0.343 nan 8.360 nan 0.000 0.458 159 L N 1.453 122.699 121.223 0.038 0.000 2.056 159 L HA -0.112 4.228 4.340 0.001 0.000 0.207 159 L C 2.139 179.010 176.870 0.001 0.000 1.078 159 L CA 1.513 56.427 54.840 0.124 0.000 0.749 159 L CB -1.071 41.088 42.059 0.166 0.000 0.901 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 E N -0.665 119.514 120.200 -0.035 0.000 2.106 160 E HA -0.243 4.107 4.350 0.001 0.000 0.192 160 E C 1.706 178.207 176.600 -0.165 0.000 0.984 160 E CA 1.155 57.501 56.400 -0.089 0.000 0.806 160 E CB 0.005 29.660 29.700 -0.074 0.000 0.750 160 E HN 0.438 nan 8.360 nan 0.000 0.458 161 D N 1.102 121.403 120.400 -0.165 0.000 2.097 161 D HA -0.171 4.469 4.640 0.001 0.000 0.195 161 D C 1.521 177.582 176.300 -0.398 0.000 0.989 161 D CA 1.240 55.080 54.000 -0.267 0.000 0.827 161 D CB -0.017 40.690 40.800 -0.155 0.000 0.966 161 D HN 0.006 nan 8.370 nan 0.000 0.456 162 D N -0.197 120.084 120.400 -0.198 0.000 2.117 162 D HA -0.117 4.524 4.640 0.001 0.000 0.197 162 D C 1.978 178.056 176.300 -0.368 0.000 0.987 162 D CA 1.380 55.323 54.000 -0.095 0.000 0.829 162 D CB -0.525 40.247 40.800 -0.047 0.000 0.961 162 D HN 0.304 nan 8.370 nan 0.000 0.460 163 A N 0.725 123.125 122.820 -0.700 0.000 1.902 163 A HA -0.237 4.083 4.320 0.001 0.000 0.217 163 A C 2.089 179.516 177.584 -0.262 0.000 1.181 163 A CA 1.729 53.411 52.037 -0.592 0.000 0.623 163 A CB -0.972 17.792 19.000 -0.393 0.000 0.818 163 A HN 0.416 nan 8.150 nan 0.000 0.443 164 H N -1.151 117.709 119.070 -0.351 0.000 2.352 164 H HA -0.199 4.358 4.556 0.001 0.000 0.299 164 H C 1.935 177.053 175.328 -0.349 0.000 1.097 164 H CA 1.999 57.827 56.048 -0.367 0.000 1.311 164 H CB -0.196 29.294 29.762 -0.454 0.000 1.377 164 H HN 0.590 nan 8.280 nan 0.000 0.504 165 H N 0.534 119.351 119.070 -0.422 0.000 2.353 165 H HA -0.080 4.476 4.556 0.001 0.000 0.300 165 H C 2.752 177.831 175.328 -0.415 0.000 1.090 165 H CA 1.253 56.976 56.048 -0.542 0.000 1.327 165 H CB -0.266 29.221 29.762 -0.459 0.000 1.383 165 H HN 0.422 nan 8.280 nan 0.000 0.508 166 I N 0.506 121.044 120.570 -0.055 0.000 2.179 166 I HA -0.238 3.932 4.170 0.001 0.000 0.242 166 I C 2.574 178.717 176.117 0.044 0.000 1.088 166 I CA 1.310 62.665 61.300 0.091 0.000 1.357 166 I CB -0.251 37.835 38.000 0.144 0.000 1.051 166 I HN 0.231 nan 8.210 nan 0.000 0.409 167 E N 0.543 120.716 120.200 -0.045 0.000 2.097 167 E HA -0.288 4.063 4.350 0.001 0.000 0.196 167 E C 2.155 178.781 176.600 0.043 0.000 1.000 167 E CA 1.637 58.031 56.400 -0.010 0.000 0.804 167 E CB -0.085 29.595 29.700 -0.034 0.000 0.740 167 E HN 0.575 nan 8.360 nan 0.000 0.454 168 H N -1.900 117.011 119.070 -0.265 0.000 2.389 168 H HA -0.121 4.436 4.556 0.001 0.000 0.299 168 H C 1.799 177.009 175.328 -0.196 0.000 1.081 168 H CA 1.045 56.927 56.048 -0.276 0.000 1.345 168 H CB 0.095 29.603 29.762 -0.423 0.000 1.393 168 H HN 0.272 nan 8.280 nan 0.000 0.520 169 Y N 0.716 120.977 120.300 -0.064 0.000 2.256 169 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 169 Y C 2.267 178.134 175.900 -0.054 0.000 1.155 169 Y CA 0.922 58.969 58.100 -0.089 0.000 1.203 169 Y CB -0.173 38.212 38.460 -0.126 0.000 0.980 169 Y HN 0.144 nan 8.280 nan 0.000 0.530 170 L N -0.709 120.586 121.223 0.118 0.000 2.558 170 L HA 0.017 4.357 4.340 0.001 0.000 0.225 170 L C 0.851 177.738 176.870 0.028 0.000 1.128 170 L CA 0.007 54.886 54.840 0.066 0.000 0.868 170 L CB -0.158 41.936 42.059 0.058 0.000 1.006 170 L HN -0.005 nan 8.230 nan 0.000 0.454 171 E N 1.493 121.695 120.200 0.002 0.000 2.404 171 E HA -0.049 4.301 4.350 0.001 0.000 0.261 171 E C -0.124 176.456 176.600 -0.032 0.000 1.074 171 E CA 0.025 56.406 56.400 -0.032 0.000 0.917 171 E CB 0.717 30.355 29.700 -0.105 0.000 0.965 171 E HN 0.149 nan 8.360 nan 0.000 0.433 172 D N 1.552 121.934 120.400 -0.031 0.000 2.934 172 D HA 0.097 4.737 4.640 0.001 0.000 0.237 172 D C -0.483 175.797 176.300 -0.032 0.000 1.158 172 D CA -0.136 53.850 54.000 -0.023 0.000 0.971 172 D CB -0.110 40.681 40.800 -0.015 0.000 1.123 172 D HN 0.050 nan 8.370 nan 0.000 0.467 173 D N -0.649 119.726 120.400 -0.041 0.000 2.596 173 D HA 0.646 5.287 4.640 0.001 0.000 0.234 173 D C -1.448 174.833 176.300 -0.033 0.000 1.181 173 D CA -0.485 53.489 54.000 -0.043 0.000 0.856 173 D CB 2.342 43.102 40.800 -0.067 0.000 1.498 173 D HN 0.048 nan 8.370 nan 0.000 0.446 174 T N 1.016 115.554 114.554 -0.026 0.000 2.893 174 T HA 0.218 4.568 4.350 0.001 0.000 0.337 174 T C 0.494 175.185 174.700 -0.015 0.000 1.587 174 T CA -0.514 61.576 62.100 -0.016 0.000 1.066 174 T CB 0.543 69.408 68.868 -0.005 0.000 1.414 174 T HN 0.280 nan 8.240 nan 0.000 0.488 175 L N 2.380 123.596 121.223 -0.011 0.000 2.291 175 L HA 0.174 4.514 4.340 0.001 0.000 0.214 175 L C 1.046 177.914 176.870 -0.004 0.000 1.120 175 L CA 0.425 55.260 54.840 -0.009 0.000 0.799 175 L CB -0.055 42.000 42.059 -0.007 0.000 0.925 175 L HN 0.461 nan 8.230 nan 0.000 0.446 176 V N 0.615 120.528 119.914 -0.000 0.000 2.673 176 V HA 0.014 4.134 4.120 0.001 0.000 0.303 176 V C 0.658 176.752 176.094 -0.000 0.000 1.046 176 V CA 0.262 62.564 62.300 0.002 0.000 1.126 176 V CB 0.585 32.412 31.823 0.006 0.000 0.934 176 V HN 0.408 nan 8.190 nan 0.000 0.487 177 T N 1.520 116.074 114.554 0.000 0.000 2.930 177 T HA 0.335 4.686 4.350 0.001 0.000 0.290 177 T C 0.570 175.271 174.700 0.001 0.000 1.052 177 T CA -0.755 61.345 62.100 -0.000 0.000 1.017 177 T CB 1.850 70.717 68.868 -0.001 0.000 1.137 177 T HN 0.361 nan 8.240 nan 0.000 0.511 178 Q N 0.979 120.779 119.800 0.000 0.000 2.112 178 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 178 Q C 2.350 178.351 176.000 0.001 0.000 0.987 178 Q CA 2.517 58.321 55.803 0.001 0.000 0.858 178 Q CB -1.272 27.466 28.738 0.000 0.000 0.905 178 Q HN 1.009 nan 8.270 nan 0.000 0.420 179 G N 0.517 109.317 108.800 0.001 0.000 2.553 179 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 179 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 179 G C 1.505 176.406 174.900 0.002 0.000 1.195 179 G CA 1.945 47.045 45.100 0.001 0.000 0.779 179 G HN 0.526 nan 8.290 nan 0.000 0.577 180 A N -0.293 122.529 122.820 0.002 0.000 2.024 180 A HA 0.179 4.499 4.320 0.001 0.000 0.220 180 A C 1.353 178.940 177.584 0.005 0.000 1.164 180 A CA 0.748 52.787 52.037 0.004 0.000 0.643 180 A CB -0.263 18.740 19.000 0.004 0.000 0.806 180 A HN 0.287 nan 8.150 nan 0.000 0.451 181 L N 0.000 121.225 121.223 0.004 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.843 54.840 0.004 0.000 0.813 181 L CB 0.000 42.061 42.059 0.004 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502