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 3lqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKADHVSTYA AFVQTHRPTG EFMFEFDEDE MFYVDLDKKE TVWHLEEFGQ DATA SEQUENCE AFSFEAQGGL ANIAILNNNL NTLIQRSNHT QATNDPPEVT VFPKEPVELG DATA SEQUENCE QPNTLIcHID KFFPPVLNVT WLCNGELVTE GVAESLFLPR TDYSFHKFHY DATA SEQUENCE LTFVPSAEDF YDcRVEHWGL DQPLLKHWEA Q 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.098 176.117 -0.031 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 2 K N 0.047 120.426 120.400 -0.035 0.000 3.257 2 K HA -0.039 4.280 4.320 -0.001 0.000 0.270 2 K C 0.057 176.638 176.600 -0.031 0.000 0.984 2 K CA 0.982 57.250 56.287 -0.032 0.000 0.739 2 K CB -1.597 30.890 32.500 -0.022 0.000 1.351 2 K HN 0.527 nan 8.250 nan 0.000 0.463 3 A N -0.054 122.739 122.820 -0.045 0.000 2.384 3 A HA 0.530 4.849 4.320 -0.001 0.000 0.312 3 A C 0.346 177.879 177.584 -0.085 0.000 1.113 3 A CA -0.786 51.225 52.037 -0.044 0.000 0.779 3 A CB 1.151 20.129 19.000 -0.035 0.000 1.307 3 A HN 0.157 nan 8.150 nan 0.000 0.436 4 D N -0.471 119.878 120.400 -0.085 0.000 2.201 4 D HA 0.085 4.724 4.640 -0.001 0.000 0.209 4 D C -0.291 175.735 176.300 -0.456 0.000 0.961 4 D CA 1.339 55.208 54.000 -0.218 0.000 0.861 4 D CB 0.167 40.903 40.800 -0.107 0.000 0.997 4 D HN 0.581 nan 8.370 nan 0.000 0.486 5 H N -1.117 117.937 119.070 -0.027 0.000 2.996 5 H HA 0.379 4.935 4.556 -0.001 0.000 0.368 5 H C -0.914 174.377 175.328 -0.061 0.000 1.185 5 H CA -0.625 55.379 56.048 -0.074 0.000 1.160 5 H CB 2.341 32.147 29.762 0.073 0.000 1.820 5 H HN -0.290 nan 8.280 nan 0.000 0.547 6 V N 0.721 120.618 119.914 -0.030 0.000 2.525 6 V HA 0.532 4.652 4.120 -0.001 0.000 0.299 6 V C -0.155 175.900 176.094 -0.065 0.000 1.034 6 V CA -0.776 61.494 62.300 -0.049 0.000 0.863 6 V CB 1.536 33.294 31.823 -0.108 0.000 0.999 6 V HN 0.703 nan 8.190 nan 0.000 0.423 7 S N 3.021 118.711 115.700 -0.017 0.000 2.552 7 S HA 0.821 5.290 4.470 -0.001 0.000 0.314 7 S C 0.034 174.442 174.600 -0.321 0.000 1.099 7 S CA -0.585 57.516 58.200 -0.166 0.000 1.070 7 S CB 1.689 64.930 63.200 0.068 0.000 0.998 7 S HN 1.167 nan 8.310 nan 0.000 0.474 8 T N 0.569 114.748 114.554 -0.625 0.000 2.991 8 T HA 0.550 4.899 4.350 -0.001 0.000 0.303 8 T C -1.192 173.173 174.700 -0.558 0.000 1.015 8 T CA -0.605 61.252 62.100 -0.405 0.000 1.007 8 T CB 0.344 69.084 68.868 -0.213 0.000 1.034 8 T HN 0.425 nan 8.240 nan 0.000 0.446 9 Y N 2.371 122.596 120.300 -0.125 0.000 2.480 9 Y HA 0.517 5.066 4.550 -0.001 0.000 0.341 9 Y C 0.902 176.687 175.900 -0.192 0.000 1.031 9 Y CA -0.353 57.658 58.100 -0.148 0.000 1.295 9 Y CB 0.695 39.132 38.460 -0.039 0.000 1.162 9 Y HN 1.003 nan 8.280 nan 0.000 0.523 10 A N 3.189 125.945 122.820 -0.107 0.000 2.331 10 A HA 0.925 5.245 4.320 -0.001 0.000 0.320 10 A C -0.906 176.650 177.584 -0.046 0.000 1.138 10 A CA -0.414 51.604 52.037 -0.031 0.000 0.790 10 A CB 0.819 19.815 19.000 -0.007 0.000 1.206 10 A HN 0.778 nan 8.150 nan 0.000 0.470 11 A N 1.794 124.661 122.820 0.079 0.000 2.488 11 A HA 0.790 5.109 4.320 -0.001 0.000 0.298 11 A C -0.856 176.885 177.584 0.263 0.000 1.044 11 A CA -0.508 51.610 52.037 0.136 0.000 0.693 11 A CB 0.738 19.856 19.000 0.197 0.000 1.272 11 A HN 1.873 nan 8.150 nan 0.000 0.402 12 F N 0.547 120.607 119.950 0.182 0.000 2.611 12 F HA 0.911 5.437 4.527 -0.001 0.000 0.324 12 F C -1.134 174.745 175.800 0.132 0.000 1.061 12 F CA -1.342 56.759 58.000 0.169 0.000 0.954 12 F CB 1.685 40.819 39.000 0.223 0.000 1.301 12 F HN 0.358 nan 8.300 nan 0.000 0.482 13 V N 2.451 122.532 119.914 0.279 0.000 2.577 13 V HA 0.449 4.568 4.120 -0.001 0.000 0.303 13 V C -0.992 175.270 176.094 0.279 0.000 1.042 13 V CA -0.423 61.966 62.300 0.148 0.000 0.872 13 V CB 1.716 33.593 31.823 0.090 0.000 0.998 13 V HN 0.991 nan 8.190 nan 0.000 0.423 14 Q N 1.941 121.890 119.800 0.249 0.000 2.528 14 Q HA 0.501 4.841 4.340 -0.001 0.000 0.289 14 Q C 0.411 176.487 176.000 0.127 0.000 1.091 14 Q CA -0.251 55.668 55.803 0.193 0.000 0.797 14 Q CB 1.902 30.752 28.738 0.187 0.000 1.466 14 Q HN 0.628 nan 8.270 nan 0.000 0.436 15 T N -3.179 111.447 114.554 0.121 0.000 3.055 15 T HA 0.043 4.392 4.350 -0.001 0.000 0.265 15 T C 0.253 175.021 174.700 0.114 0.000 1.111 15 T CA 1.103 63.266 62.100 0.106 0.000 1.118 15 T CB -0.237 68.699 68.868 0.113 0.000 0.909 15 T HN 0.604 nan 8.240 nan 0.000 0.501 16 H N -0.339 118.770 119.070 0.064 0.000 2.810 16 H HA 0.576 5.132 4.556 -0.001 0.000 0.316 16 H C 1.299 176.654 175.328 0.044 0.000 1.426 16 H CA -0.926 55.168 56.048 0.077 0.000 1.413 16 H CB 0.988 30.844 29.762 0.157 0.000 1.874 16 H HN -0.251 nan 8.280 nan 0.000 0.737 17 R N -0.468 120.070 120.500 0.062 0.000 2.310 17 R HA -0.204 4.136 4.340 -0.001 0.000 0.200 17 R C -1.537 174.766 176.300 0.006 0.000 1.076 17 R CA 1.873 57.986 56.100 0.021 0.000 0.499 17 R CB -2.957 27.381 30.300 0.063 0.000 0.797 17 R HN 0.553 nan 8.270 nan 0.000 0.279 18 P HA 0.175 nan 4.420 nan 0.000 0.277 18 P C -0.032 177.286 177.300 0.029 0.000 1.354 18 P CA 0.225 63.339 63.100 0.023 0.000 0.891 18 P CB 0.511 32.203 31.700 -0.013 0.000 1.058 19 T N 0.768 115.325 114.554 0.005 0.000 2.996 19 T HA 0.162 4.512 4.350 -0.001 0.000 0.271 19 T C 1.010 175.689 174.700 -0.035 0.000 1.126 19 T CA 0.753 62.852 62.100 -0.002 0.000 1.103 19 T CB -0.524 68.339 68.868 -0.009 0.000 0.870 19 T HN 0.707 nan 8.240 nan 0.000 0.528 20 G N 0.996 109.713 108.800 -0.138 0.000 2.348 20 G HA2 0.367 4.326 3.960 -0.001 0.000 0.606 20 G HA3 0.367 4.326 3.960 -0.001 0.000 0.606 20 G C -1.415 173.217 174.900 -0.447 0.000 1.466 20 G CA -0.695 44.130 45.100 -0.459 0.000 0.950 20 G HN 0.486 nan 8.290 nan 0.000 0.657 21 E N -0.909 118.851 120.200 -0.733 0.000 2.445 21 E HA 0.858 5.208 4.350 -0.001 0.000 0.273 21 E C -1.608 174.966 176.600 -0.042 0.000 0.961 21 E CA -1.351 54.898 56.400 -0.251 0.000 0.807 21 E CB 2.814 32.423 29.700 -0.152 0.000 1.362 21 E HN 1.194 nan 8.360 nan 0.000 0.453 22 F N 1.354 121.298 119.950 -0.010 0.000 2.588 22 F HA 0.559 5.086 4.527 -0.001 0.000 0.318 22 F C -1.579 174.297 175.800 0.128 0.000 1.155 22 F CA -0.460 57.581 58.000 0.069 0.000 0.967 22 F CB 1.619 40.665 39.000 0.077 0.000 1.236 22 F HN 0.759 nan 8.300 nan 0.000 0.455 23 M N 4.579 123.938 119.600 -0.401 0.000 3.213 23 M HA 0.664 5.144 4.480 -0.001 0.000 0.278 23 M C -2.210 173.867 176.300 -0.372 0.000 1.332 23 M CA -0.799 54.354 55.300 -0.244 0.000 0.810 23 M CB 2.256 34.837 32.600 -0.031 0.000 1.676 23 M HN 0.465 nan 8.290 nan 0.000 0.463 24 F N -0.069 119.496 119.950 -0.642 0.000 2.588 24 F HA 0.800 5.326 4.527 -0.001 0.000 0.314 24 F C -1.290 174.258 175.800 -0.421 0.000 1.069 24 F CA -0.292 57.255 58.000 -0.756 0.000 0.931 24 F CB 2.141 40.264 39.000 -1.463 0.000 1.260 24 F HN 0.814 nan 8.300 nan 0.000 0.465 25 E N 3.454 123.074 120.200 -0.967 0.000 2.308 25 E HA 0.406 4.756 4.350 -0.001 0.000 0.275 25 E C -2.209 174.086 176.600 -0.508 0.000 0.890 25 E CA -0.680 55.431 56.400 -0.483 0.000 0.754 25 E CB 2.084 31.556 29.700 -0.380 0.000 1.207 25 E HN 0.466 nan 8.360 nan 0.000 0.426 26 F N 4.814 124.576 119.950 -0.313 0.000 2.716 26 F HA 0.314 4.841 4.527 -0.001 0.000 0.354 26 F C -1.024 174.732 175.800 -0.073 0.000 1.168 26 F CA -0.745 57.128 58.000 -0.211 0.000 1.045 26 F CB 0.733 39.661 39.000 -0.121 0.000 1.311 26 F HN 0.498 nan 8.300 nan 0.000 0.477 27 D N 4.952 125.053 120.400 -0.498 0.000 2.760 27 D HA -0.225 4.415 4.640 -0.001 0.000 0.244 27 D C 0.723 176.918 176.300 -0.176 0.000 1.123 27 D CA 1.542 55.307 54.000 -0.392 0.000 0.719 27 D CB -0.755 39.723 40.800 -0.537 0.000 1.045 27 D HN 0.854 nan 8.370 nan 0.000 0.426 28 E N -1.325 118.803 120.200 -0.120 0.000 4.067 28 E HA -0.210 4.139 4.350 -0.001 0.000 0.346 28 E C -0.373 176.267 176.600 0.066 0.000 0.613 28 E CA 1.839 58.225 56.400 -0.023 0.000 1.252 28 E CB -0.420 29.277 29.700 -0.006 0.000 1.731 28 E HN 0.587 nan 8.360 nan 0.000 0.406 29 D N 0.741 121.180 120.400 0.065 0.000 2.210 29 D HA 0.148 4.788 4.640 -0.001 0.000 0.249 29 D C 0.095 176.496 176.300 0.168 0.000 1.062 29 D CA -0.174 53.919 54.000 0.155 0.000 0.891 29 D CB 0.905 41.812 40.800 0.180 0.000 1.186 29 D HN 0.131 nan 8.370 nan 0.000 0.432 30 E N 2.986 123.325 120.200 0.232 0.000 2.200 30 E HA 0.066 4.416 4.350 -0.001 0.000 0.283 30 E C -0.082 176.717 176.600 0.332 0.000 1.015 30 E CA -0.229 56.282 56.400 0.184 0.000 0.819 30 E CB 1.519 31.291 29.700 0.121 0.000 1.081 30 E HN 0.483 nan 8.360 nan 0.000 0.397 31 M N 4.811 124.545 119.600 0.224 0.000 2.369 31 M HA 0.127 4.606 4.480 -0.001 0.000 0.254 31 M C -0.267 176.328 176.300 0.492 0.000 1.136 31 M CA 0.935 56.445 55.300 0.350 0.000 1.190 31 M CB 0.349 33.115 32.600 0.277 0.000 1.289 31 M HN 0.485 nan 8.290 nan 0.000 0.468 32 F N -0.666 119.377 119.950 0.155 0.000 2.631 32 F HA 0.630 5.156 4.527 -0.001 0.000 0.308 32 F C -1.176 174.599 175.800 -0.043 0.000 1.097 32 F CA -1.690 56.228 58.000 -0.136 0.000 0.952 32 F CB 0.532 38.965 39.000 -0.945 0.000 1.307 32 F HN 0.263 nan 8.300 nan 0.000 0.450 33 Y N -0.364 119.952 120.300 0.028 0.000 2.705 33 Y HA 0.880 5.430 4.550 -0.001 0.000 0.332 33 Y C -2.029 173.967 175.900 0.161 0.000 1.157 33 Y CA -1.977 56.163 58.100 0.067 0.000 1.091 33 Y CB 1.326 39.817 38.460 0.052 0.000 1.301 33 Y HN 0.538 nan 8.280 nan 0.000 0.488 34 V N 2.169 122.305 119.914 0.369 0.000 2.378 34 V HA 0.211 4.330 4.120 -0.001 0.000 0.288 34 V C -0.883 175.380 176.094 0.282 0.000 1.016 34 V CA -0.678 61.750 62.300 0.214 0.000 0.840 34 V CB 1.177 33.148 31.823 0.248 0.000 0.994 34 V HN 0.805 nan 8.190 nan 0.000 0.431 35 D N 4.142 124.629 120.400 0.145 0.000 2.339 35 D HA 0.187 4.827 4.640 -0.001 0.000 0.256 35 D C 0.752 177.131 176.300 0.131 0.000 1.214 35 D CA 0.087 54.216 54.000 0.216 0.000 0.877 35 D CB 1.585 42.476 40.800 0.151 0.000 1.111 35 D HN 0.409 nan 8.370 nan 0.000 0.478 36 L N 3.203 124.502 121.223 0.127 0.000 2.209 36 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 36 L C 1.794 178.695 176.870 0.051 0.000 1.094 36 L CA 0.514 55.398 54.840 0.073 0.000 0.790 36 L CB -0.002 42.092 42.059 0.059 0.000 0.932 36 L HN 0.366 nan 8.230 nan 0.000 0.447 37 D N 0.545 120.982 120.400 0.061 0.000 2.077 37 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 37 D C 1.954 178.279 176.300 0.042 0.000 0.986 37 D CA 1.295 55.323 54.000 0.047 0.000 0.829 37 D CB -0.135 40.697 40.800 0.054 0.000 0.983 37 D HN 0.209 nan 8.370 nan 0.000 0.453 38 K N 0.353 120.784 120.400 0.052 0.000 2.439 38 K HA 0.004 4.323 4.320 -0.001 0.000 0.197 38 K C 0.210 176.828 176.600 0.030 0.000 1.041 38 K CA 0.117 56.429 56.287 0.041 0.000 0.970 38 K CB 0.170 32.699 32.500 0.048 0.000 0.773 38 K HN 0.059 nan 8.250 nan 0.000 0.479 39 K N 1.098 121.516 120.400 0.030 0.000 3.096 39 K HA -0.208 4.111 4.320 -0.001 0.000 0.266 39 K C -1.021 175.587 176.600 0.012 0.000 1.043 39 K CA 0.769 57.065 56.287 0.016 0.000 0.758 39 K CB -1.139 31.363 32.500 0.003 0.000 1.260 39 K HN 0.329 nan 8.250 nan 0.000 0.481 40 E N -0.757 119.453 120.200 0.018 0.000 2.383 40 E HA 0.242 4.591 4.350 -0.001 0.000 0.275 40 E C -0.865 175.722 176.600 -0.020 0.000 0.918 40 E CA -0.821 55.584 56.400 0.008 0.000 0.764 40 E CB 1.817 31.524 29.700 0.012 0.000 1.252 40 E HN -0.001 nan 8.360 nan 0.000 0.449 41 T N 1.341 115.884 114.554 -0.020 0.000 2.814 41 T HA 0.236 4.585 4.350 -0.001 0.000 0.297 41 T C -0.413 174.116 174.700 -0.286 0.000 0.956 41 T CA -0.251 61.771 62.100 -0.130 0.000 1.123 41 T CB 0.339 69.145 68.868 -0.104 0.000 0.902 41 T HN 0.065 nan 8.240 nan 0.000 0.528 42 V N 4.409 124.012 119.914 -0.518 0.000 2.417 42 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 42 V C -0.740 175.136 176.094 -0.363 0.000 1.024 42 V CA -1.112 60.910 62.300 -0.463 0.000 0.861 42 V CB 1.222 32.611 31.823 -0.725 0.000 0.985 42 V HN 0.867 nan 8.190 nan 0.000 0.436 43 W N 3.432 124.785 121.300 0.088 0.000 2.335 43 W HA 0.440 5.099 4.660 -0.001 0.000 0.307 43 W C 1.337 178.067 176.519 0.352 0.000 1.117 43 W CA -0.272 57.244 57.345 0.285 0.000 1.228 43 W CB 0.459 30.092 29.460 0.290 0.000 1.240 43 W HN 0.691 nan 8.180 nan 0.000 0.468 44 H N 2.346 121.750 119.070 0.556 0.000 2.265 44 H HA -0.073 4.482 4.556 -0.001 0.000 0.293 44 H C 0.329 175.808 175.328 0.251 0.000 1.089 44 H CA 1.730 58.024 56.048 0.409 0.000 1.244 44 H CB -0.066 29.963 29.762 0.445 0.000 1.355 44 H HN 0.197 nan 8.280 nan 0.000 0.485 45 L N 1.287 122.630 121.223 0.200 0.000 2.309 45 L HA 0.112 4.452 4.340 -0.001 0.000 0.282 45 L C 1.682 178.401 176.870 -0.252 0.000 1.036 45 L CA -0.250 54.373 54.840 -0.362 0.000 0.806 45 L CB 1.681 43.084 42.059 -1.094 0.000 1.220 45 L HN 0.312 nan 8.230 nan 0.000 0.429 46 E N 1.626 121.711 120.200 -0.192 0.000 2.097 46 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 46 E C 1.510 177.993 176.600 -0.196 0.000 1.000 46 E CA 2.175 58.501 56.400 -0.123 0.000 0.804 46 E CB 0.279 29.913 29.700 -0.112 0.000 0.740 46 E HN 0.745 nan 8.360 nan 0.000 0.454 47 E N -0.145 119.880 120.200 -0.292 0.000 2.204 47 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 47 E C 1.882 178.301 176.600 -0.302 0.000 0.989 47 E CA 0.729 56.954 56.400 -0.292 0.000 0.824 47 E CB -0.549 28.986 29.700 -0.276 0.000 0.756 47 E HN 0.331 nan 8.360 nan 0.000 0.477 48 F N 1.927 121.721 119.950 -0.260 0.000 2.069 48 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 48 F C 2.732 177.919 175.800 -1.023 0.000 1.113 48 F CA 0.778 58.534 58.000 -0.406 0.000 1.214 48 F CB -0.514 38.540 39.000 0.089 0.000 0.978 48 F HN 0.203 nan 8.300 nan 0.000 0.474 49 G N -0.688 107.624 108.800 -0.812 0.000 2.432 49 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.219 49 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.219 49 G C 1.310 175.790 174.900 -0.699 0.000 1.135 49 G CA 0.335 44.658 45.100 -1.295 0.000 0.767 49 G HN 0.365 nan 8.290 nan 0.000 0.550 50 Q N -0.082 119.427 119.800 -0.485 0.000 2.515 50 Q HA 0.277 4.616 4.340 -0.001 0.000 0.212 50 Q C 2.464 178.195 176.000 -0.447 0.000 0.970 50 Q CA 0.515 56.103 55.803 -0.358 0.000 0.941 50 Q CB 0.129 28.715 28.738 -0.252 0.000 0.998 50 Q HN 0.517 nan 8.270 nan 0.000 0.518 51 A N 0.310 122.679 122.820 -0.752 0.000 1.993 51 A HA 0.257 4.577 4.320 -0.001 0.000 0.207 51 A C 0.295 177.332 177.584 -0.912 0.000 1.224 51 A CA 0.226 51.674 52.037 -0.981 0.000 0.749 51 A CB 0.526 18.611 19.000 -1.524 0.000 0.884 51 A HN 0.309 nan 8.150 nan 0.000 0.467 52 F N -2.680 117.062 119.950 -0.347 0.000 2.650 52 F HA 0.662 5.188 4.527 -0.001 0.000 0.310 52 F C -0.201 175.440 175.800 -0.264 0.000 1.112 52 F CA -0.841 57.008 58.000 -0.252 0.000 0.986 52 F CB 0.970 39.863 39.000 -0.179 0.000 1.285 52 F HN -0.149 nan 8.300 nan 0.000 0.440 53 S N 1.518 117.324 115.700 0.176 0.000 2.707 53 S HA 0.803 5.273 4.470 -0.001 0.000 0.276 53 S C -1.496 173.351 174.600 0.413 0.000 1.179 53 S CA -0.466 57.926 58.200 0.320 0.000 0.992 53 S CB 1.355 64.661 63.200 0.177 0.000 1.030 53 S HN 0.634 nan 8.310 nan 0.000 0.554 54 F N 1.053 121.106 119.950 0.171 0.000 2.604 54 F HA 0.396 4.922 4.527 -0.001 0.000 0.316 54 F C -0.698 175.065 175.800 -0.061 0.000 1.136 54 F CA -0.672 57.292 58.000 -0.059 0.000 0.989 54 F CB 1.202 39.921 39.000 -0.469 0.000 1.258 54 F HN 0.375 nan 8.300 nan 0.000 0.451 55 E N 4.375 123.944 120.200 -1.052 0.000 2.238 55 E HA 0.210 4.559 4.350 -0.001 0.000 0.264 55 E C 0.835 176.932 176.600 -0.838 0.000 1.136 55 E CA 0.577 56.516 56.400 -0.770 0.000 0.929 55 E CB 1.336 30.693 29.700 -0.570 0.000 1.010 55 E HN 0.813 nan 8.360 nan 0.000 0.440 56 A N 4.365 127.012 122.820 -0.289 0.000 1.978 56 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 56 A C 1.975 179.486 177.584 -0.123 0.000 1.170 56 A CA 1.555 53.555 52.037 -0.061 0.000 0.636 56 A CB -0.103 18.891 19.000 -0.009 0.000 0.810 56 A HN 0.526 nan 8.150 nan 0.000 0.448 57 Q N -0.558 119.131 119.800 -0.185 0.000 2.084 57 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 57 Q C 2.085 177.960 176.000 -0.207 0.000 0.978 57 Q CA 1.733 57.438 55.803 -0.164 0.000 0.844 57 Q CB -0.748 27.903 28.738 -0.146 0.000 0.898 57 Q HN 0.619 nan 8.270 nan 0.000 0.426 58 G N -0.829 107.802 108.800 -0.282 0.000 2.469 58 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 58 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 58 G C 1.291 175.981 174.900 -0.350 0.000 1.136 58 G CA 0.845 45.784 45.100 -0.267 0.000 0.759 58 G HN 0.524 nan 8.290 nan 0.000 0.562 59 G N 0.591 109.117 108.800 -0.457 0.000 2.396 59 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.214 59 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.214 59 G C 1.793 176.317 174.900 -0.627 0.000 1.166 59 G CA 0.492 44.891 45.100 -1.167 0.000 0.793 59 G HN 0.406 nan 8.290 nan 0.000 0.533 60 L N 0.867 121.909 121.223 -0.302 0.000 2.043 60 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 60 L C 3.409 180.190 176.870 -0.148 0.000 1.075 60 L CA 1.241 55.982 54.840 -0.165 0.000 0.752 60 L CB -0.369 41.626 42.059 -0.107 0.000 0.891 60 L HN 0.312 nan 8.230 nan 0.000 0.432 61 A N 0.070 122.790 122.820 -0.166 0.000 1.858 61 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 61 A C 2.062 179.589 177.584 -0.097 0.000 1.190 61 A CA 1.996 53.965 52.037 -0.114 0.000 0.617 61 A CB -0.610 18.322 19.000 -0.114 0.000 0.827 61 A HN 0.441 nan 8.150 nan 0.000 0.443 62 N N -0.434 118.180 118.700 -0.143 0.000 2.244 62 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 62 N C 1.483 176.997 175.510 0.006 0.000 1.016 62 N CA 1.142 54.164 53.050 -0.046 0.000 0.866 62 N CB -0.400 38.089 38.487 0.003 0.000 0.980 62 N HN 0.424 nan 8.380 nan 0.000 0.430 63 I N 1.287 121.831 120.570 -0.042 0.000 2.315 63 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 63 I C 2.097 178.217 176.117 0.006 0.000 1.117 63 I CA 0.616 61.922 61.300 0.009 0.000 1.404 63 I CB -0.372 37.622 38.000 -0.011 0.000 1.071 63 I HN 0.056 nan 8.210 nan 0.000 0.419 64 A N 0.313 123.124 122.820 -0.016 0.000 1.873 64 A HA -0.165 4.154 4.320 -0.001 0.000 0.215 64 A C 2.316 179.903 177.584 0.005 0.000 1.186 64 A CA 1.736 53.769 52.037 -0.008 0.000 0.616 64 A CB -0.950 18.038 19.000 -0.020 0.000 0.823 64 A HN 0.414 nan 8.150 nan 0.000 0.442 65 I N -0.113 120.460 120.570 0.005 0.000 2.151 65 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 65 I C 2.285 178.422 176.117 0.032 0.000 1.080 65 I CA 1.403 62.713 61.300 0.017 0.000 1.339 65 I CB -0.403 37.608 38.000 0.019 0.000 1.039 65 I HN 0.284 nan 8.210 nan 0.000 0.409 66 L N 0.140 121.391 121.223 0.047 0.000 2.217 66 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 66 L C 2.264 179.168 176.870 0.056 0.000 1.107 66 L CA 0.764 55.643 54.840 0.064 0.000 0.783 66 L CB -0.748 41.368 42.059 0.094 0.000 0.919 66 L HN 0.342 nan 8.230 nan 0.000 0.442 67 N N 0.373 119.098 118.700 0.042 0.000 2.120 67 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 67 N C 1.578 177.108 175.510 0.034 0.000 1.024 67 N CA 1.246 54.318 53.050 0.037 0.000 0.852 67 N CB -0.307 38.194 38.487 0.024 0.000 1.003 67 N HN 0.439 nan 8.380 nan 0.000 0.424 68 N N 1.287 120.003 118.700 0.027 0.000 2.028 68 N HA -0.079 4.661 4.740 -0.001 0.000 0.194 68 N C 1.293 176.817 175.510 0.023 0.000 1.050 68 N CA 0.997 54.060 53.050 0.021 0.000 0.848 68 N CB -0.137 38.360 38.487 0.016 0.000 1.038 68 N HN 0.311 nan 8.380 nan 0.000 0.423 69 N N 0.828 119.545 118.700 0.028 0.000 2.132 69 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 69 N C 1.820 177.346 175.510 0.027 0.000 1.015 69 N CA 0.692 53.758 53.050 0.026 0.000 0.864 69 N CB -0.158 38.349 38.487 0.033 0.000 1.006 69 N HN 0.159 nan 8.380 nan 0.000 0.430 70 L N 1.805 123.052 121.223 0.040 0.000 2.021 70 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 70 L C 1.246 178.131 176.870 0.024 0.000 1.074 70 L CA 1.839 56.706 54.840 0.045 0.000 0.760 70 L CB -0.781 41.317 42.059 0.064 0.000 0.889 70 L HN 0.183 nan 8.230 nan 0.000 0.433 71 N N -1.742 116.970 118.700 0.021 0.000 2.142 71 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 71 N C 1.508 177.009 175.510 -0.015 0.000 1.023 71 N CA 1.757 54.812 53.050 0.008 0.000 0.852 71 N CB -0.407 38.090 38.487 0.016 0.000 0.998 71 N HN 0.401 nan 8.380 nan 0.000 0.424 72 T N 0.989 115.537 114.554 -0.009 0.000 2.665 72 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 72 T C 1.759 176.436 174.700 -0.038 0.000 1.035 72 T CA 1.097 63.186 62.100 -0.019 0.000 1.151 72 T CB -0.356 68.508 68.868 -0.007 0.000 0.862 72 T HN 0.076 nan 8.240 nan 0.000 0.438 73 L N -0.204 121.000 121.223 -0.031 0.000 2.341 73 L HA 0.286 4.626 4.340 -0.001 0.000 0.214 73 L C 2.200 179.024 176.870 -0.077 0.000 1.115 73 L CA 0.590 55.406 54.840 -0.040 0.000 0.820 73 L CB -0.486 41.564 42.059 -0.014 0.000 0.944 73 L HN 0.218 nan 8.230 nan 0.000 0.452 74 I N -0.776 119.739 120.570 -0.092 0.000 2.315 74 I HA -0.326 3.843 4.170 -0.001 0.000 0.251 74 I C 2.296 178.165 176.117 -0.412 0.000 1.125 74 I CA 0.922 62.104 61.300 -0.197 0.000 1.392 74 I CB -0.088 37.850 38.000 -0.104 0.000 1.065 74 I HN 0.384 nan 8.210 nan 0.000 0.424 75 Q N 0.982 120.636 119.800 -0.244 0.000 1.864 75 Q HA -0.108 4.231 4.340 -0.001 0.000 0.219 75 Q C 1.479 177.389 176.000 -0.149 0.000 0.975 75 Q CA 1.045 56.723 55.803 -0.208 0.000 0.862 75 Q CB -0.889 27.791 28.738 -0.096 0.000 0.913 75 Q HN 0.541 nan 8.270 nan 0.000 0.431 76 R N 1.960 122.408 120.500 -0.086 0.000 5.010 76 R HA 0.059 4.399 4.340 -0.001 0.000 0.175 76 R C -0.098 176.171 176.300 -0.051 0.000 2.216 76 R CA 0.844 56.912 56.100 -0.053 0.000 1.778 76 R CB -0.757 29.523 30.300 -0.033 0.000 1.310 76 R HN 0.276 nan 8.270 nan 0.000 0.814 77 S N -1.281 114.379 115.700 -0.067 0.000 2.843 77 S HA 0.004 4.473 4.470 -0.001 0.000 0.194 77 S C -0.371 174.212 174.600 -0.029 0.000 0.785 77 S CA -0.488 57.688 58.200 -0.041 0.000 1.333 77 S CB -0.519 62.658 63.200 -0.038 0.000 1.290 77 S HN 0.521 nan 8.310 nan 0.000 0.563 78 N N 3.793 122.472 118.700 -0.035 0.000 2.693 78 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 78 N C -0.532 175.092 175.510 0.190 0.000 1.033 78 N CA 1.521 54.616 53.050 0.076 0.000 0.747 78 N CB -1.956 36.579 38.487 0.080 0.000 0.964 78 N HN 0.831 nan 8.380 nan 0.000 0.540 79 H N -3.213 115.862 119.070 0.008 0.000 2.765 79 H HA -0.158 4.398 4.556 -0.001 0.000 0.332 79 H C -0.476 174.857 175.328 0.009 0.000 1.180 79 H CA 1.131 57.185 56.048 0.010 0.000 1.142 79 H CB -2.406 27.359 29.762 0.005 0.000 1.576 79 H HN 0.268 nan 8.280 nan 0.000 0.420 80 T N 1.814 116.418 114.554 0.083 0.000 2.856 80 T HA 0.427 4.776 4.350 -0.001 0.000 0.292 80 T C 0.700 175.441 174.700 0.068 0.000 0.980 80 T CA -0.676 61.462 62.100 0.063 0.000 1.091 80 T CB 2.351 71.241 68.868 0.036 0.000 0.936 80 T HN 0.331 nan 8.240 nan 0.000 0.503 81 Q N 0.955 120.792 119.800 0.063 0.000 2.321 81 Q HA 0.602 4.942 4.340 -0.001 0.000 0.270 81 Q C -0.559 175.494 176.000 0.089 0.000 1.032 81 Q CA -0.947 54.904 55.803 0.080 0.000 0.784 81 Q CB 2.355 31.121 28.738 0.046 0.000 1.264 81 Q HN 0.864 nan 8.270 nan 0.000 0.448 82 A N 1.907 124.817 122.820 0.150 0.000 2.425 82 A HA 0.395 4.715 4.320 -0.001 0.000 0.242 82 A C 0.396 178.091 177.584 0.186 0.000 1.077 82 A CA -0.178 51.948 52.037 0.149 0.000 0.781 82 A CB 0.167 19.242 19.000 0.126 0.000 1.020 82 A HN 0.707 nan 8.150 nan 0.000 0.494 83 T N 0.822 115.460 114.554 0.140 0.000 2.899 83 T HA 0.351 4.701 4.350 -0.001 0.000 0.284 83 T C -0.074 174.757 174.700 0.219 0.000 1.004 83 T CA -1.002 61.175 62.100 0.128 0.000 1.043 83 T CB 0.393 69.304 68.868 0.073 0.000 1.013 83 T HN 0.582 nan 8.240 nan 0.000 0.518 84 N N 2.499 121.308 118.700 0.182 0.000 2.411 84 N HA 0.131 4.870 4.740 -0.001 0.000 0.259 84 N C -1.045 174.640 175.510 0.291 0.000 1.103 84 N CA -0.315 52.889 53.050 0.257 0.000 0.954 84 N CB 0.589 39.145 38.487 0.116 0.000 1.085 84 N HN 0.596 nan 8.380 nan 0.000 0.485 85 D N 3.352 124.000 120.400 0.413 0.000 2.313 85 D HA 0.196 4.836 4.640 -0.001 0.000 0.239 85 D C -2.008 174.529 176.300 0.394 0.000 1.142 85 D CA -1.078 53.121 54.000 0.332 0.000 0.847 85 D CB 1.260 42.233 40.800 0.288 0.000 1.082 85 D HN 0.271 nan 8.370 nan 0.000 0.480 86 P HA 0.118 nan 4.420 nan 0.000 0.267 86 P C -2.649 174.772 177.300 0.201 0.000 1.200 86 P CA -1.173 62.085 63.100 0.264 0.000 0.772 86 P CB -0.191 31.601 31.700 0.152 0.000 0.855 87 P HA 0.326 nan 4.420 nan 0.000 0.285 87 P C -0.570 176.755 177.300 0.041 0.000 1.259 87 P CA -0.146 63.006 63.100 0.087 0.000 0.794 87 P CB 0.540 32.161 31.700 -0.132 0.000 0.940 88 E N 1.289 121.513 120.200 0.040 0.000 2.130 88 E HA 0.347 4.697 4.350 -0.001 0.000 0.284 88 E C -0.816 175.752 176.600 -0.053 0.000 1.018 88 E CA -0.484 55.913 56.400 -0.004 0.000 0.817 88 E CB 0.709 30.406 29.700 -0.005 0.000 1.078 88 E HN 0.125 nan 8.360 nan 0.000 0.396 89 V N 3.898 123.786 119.914 -0.044 0.000 2.444 89 V HA 0.411 4.530 4.120 -0.001 0.000 0.294 89 V C -0.076 176.023 176.094 0.008 0.000 1.022 89 V CA -0.598 61.665 62.300 -0.061 0.000 0.850 89 V CB 1.764 33.532 31.823 -0.092 0.000 0.992 89 V HN 0.811 nan 8.190 nan 0.000 0.426 90 T N 1.982 116.573 114.554 0.062 0.000 2.907 90 T HA 0.865 5.214 4.350 -0.001 0.000 0.292 90 T C -0.907 173.955 174.700 0.270 0.000 1.043 90 T CA -0.828 61.386 62.100 0.190 0.000 1.003 90 T CB 2.064 71.076 68.868 0.241 0.000 1.084 90 T HN 0.303 nan 8.240 nan 0.000 0.483 91 V N 2.742 122.843 119.914 0.311 0.000 2.638 91 V HA 0.828 4.947 4.120 -0.001 0.000 0.306 91 V C -1.008 175.227 176.094 0.235 0.000 1.052 91 V CA -0.974 61.416 62.300 0.149 0.000 0.885 91 V CB 0.924 32.794 31.823 0.079 0.000 0.999 91 V HN 1.063 nan 8.190 nan 0.000 0.424 92 F N 3.325 123.206 119.950 -0.115 0.000 2.693 92 F HA 0.908 5.435 4.527 -0.001 0.000 0.309 92 F C -3.271 172.398 175.800 -0.219 0.000 1.129 92 F CA -2.682 55.256 58.000 -0.103 0.000 0.948 92 F CB 1.360 40.410 39.000 0.083 0.000 1.315 92 F HN 0.277 nan 8.300 nan 0.000 0.447 93 P HA 0.253 nan 4.420 nan 0.000 0.274 93 P C -0.088 177.227 177.300 0.024 0.000 1.256 93 P CA -0.485 62.553 63.100 -0.103 0.000 0.795 93 P CB 1.376 33.136 31.700 0.100 0.000 1.038 94 K N -0.121 120.277 120.400 -0.003 0.000 2.128 94 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 94 K C 0.256 176.899 176.600 0.072 0.000 1.050 94 K CA 1.012 57.324 56.287 0.043 0.000 0.966 94 K CB 0.307 32.812 32.500 0.009 0.000 0.759 94 K HN 0.411 nan 8.250 nan 0.000 0.454 95 E N 0.688 120.920 120.200 0.053 0.000 2.249 95 E HA 0.331 4.680 4.350 -0.001 0.000 0.263 95 E C -2.587 174.067 176.600 0.090 0.000 0.950 95 E CA -2.928 53.504 56.400 0.053 0.000 0.827 95 E CB 0.998 30.704 29.700 0.010 0.000 1.220 95 E HN -0.034 nan 8.360 nan 0.000 0.411 96 P HA -0.010 nan 4.420 nan 0.000 0.264 96 P C -0.421 176.949 177.300 0.118 0.000 1.193 96 P CA 0.042 63.211 63.100 0.115 0.000 0.763 96 P CB 0.290 32.040 31.700 0.084 0.000 0.810 97 V N 4.267 124.293 119.914 0.188 0.000 2.655 97 V HA 0.148 4.267 4.120 -0.001 0.000 0.300 97 V C 0.809 176.985 176.094 0.136 0.000 1.044 97 V CA 0.402 62.830 62.300 0.213 0.000 1.095 97 V CB -0.325 31.726 31.823 0.381 0.000 0.952 97 V HN 0.686 nan 8.190 nan 0.000 0.485 98 E N 3.604 123.857 120.200 0.089 0.000 2.390 98 E HA 0.453 4.803 4.350 -0.001 0.000 0.280 98 E C -0.762 175.865 176.600 0.046 0.000 0.992 98 E CA -1.248 55.191 56.400 0.065 0.000 0.790 98 E CB 1.878 31.604 29.700 0.043 0.000 1.248 98 E HN 0.472 nan 8.360 nan 0.000 0.447 99 L N 2.154 123.406 121.223 0.047 0.000 2.906 99 L HA -0.094 4.245 4.340 -0.001 0.000 0.292 99 L C 0.957 177.837 176.870 0.017 0.000 1.130 99 L CA 1.805 56.667 54.840 0.038 0.000 0.940 99 L CB -0.506 41.571 42.059 0.030 0.000 1.336 99 L HN 1.019 nan 8.230 nan 0.000 0.469 100 G N 3.601 112.411 108.800 0.017 0.000 2.396 100 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.288 100 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.288 100 G C -0.096 174.782 174.900 -0.037 0.000 0.926 100 G CA 0.835 45.931 45.100 -0.007 0.000 1.211 100 G HN 0.873 nan 8.290 nan 0.000 0.496 101 Q N -0.063 119.696 119.800 -0.068 0.000 2.303 101 Q HA 0.563 4.903 4.340 -0.001 0.000 0.267 101 Q C -2.510 173.394 176.000 -0.161 0.000 1.011 101 Q CA -2.063 53.689 55.803 -0.085 0.000 0.740 101 Q CB 2.079 30.786 28.738 -0.051 0.000 1.250 101 Q HN 0.109 nan 8.270 nan 0.000 0.458 102 P HA -0.043 nan 4.420 nan 0.000 0.259 102 P C -0.936 176.208 177.300 -0.260 0.000 1.155 102 P CA 0.660 63.634 63.100 -0.209 0.000 0.759 102 P CB 0.419 32.041 31.700 -0.131 0.000 0.753 103 N N 1.245 119.693 118.700 -0.419 0.000 3.039 103 N HA 0.464 5.204 4.740 -0.001 0.000 0.257 103 N C -1.519 173.795 175.510 -0.327 0.000 1.497 103 N CA -0.392 52.419 53.050 -0.398 0.000 0.861 103 N CB 1.861 40.044 38.487 -0.506 0.000 1.479 103 N HN 0.062 nan 8.380 nan 0.000 0.547 104 T N 0.952 115.450 114.554 -0.093 0.000 2.879 104 T HA 0.459 4.808 4.350 -0.001 0.000 0.290 104 T C -0.331 174.381 174.700 0.021 0.000 0.993 104 T CA -0.484 61.625 62.100 0.014 0.000 0.975 104 T CB 1.112 69.973 68.868 -0.012 0.000 0.981 104 T HN 0.230 nan 8.240 nan 0.000 0.439 105 L N 3.782 124.902 121.223 -0.172 0.000 2.305 105 L HA 0.552 4.892 4.340 -0.001 0.000 0.281 105 L C -0.456 176.177 176.870 -0.395 0.000 1.085 105 L CA -0.727 53.788 54.840 -0.541 0.000 0.813 105 L CB 0.751 42.155 42.059 -1.092 0.000 1.157 105 L HN 0.552 nan 8.230 nan 0.000 0.436 106 I N 3.187 123.460 120.570 -0.495 0.000 2.378 106 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 106 I C -0.358 175.528 176.117 -0.384 0.000 0.992 106 I CA -0.375 60.587 61.300 -0.563 0.000 1.154 106 I CB 1.877 39.291 38.000 -0.975 0.000 1.315 106 I HN 0.527 nan 8.210 nan 0.000 0.448 107 c N 7.094 125.614 118.600 -0.133 0.000 2.250 107 c HA 0.271 4.840 4.570 -0.001 0.000 0.319 107 c C 0.174 174.233 174.090 -0.051 0.000 1.124 107 c CA -0.365 55.862 56.329 -0.170 0.000 1.527 107 c CB -0.929 41.275 42.510 -0.510 0.000 2.001 107 c HN 0.752 nan 8.230 nan 0.000 0.435 108 H N 5.665 124.701 119.070 -0.056 0.000 2.652 108 H HA 0.451 5.006 4.556 -0.001 0.000 0.298 108 H C -0.635 174.625 175.328 -0.113 0.000 1.076 108 H CA -0.357 55.610 56.048 -0.135 0.000 1.360 108 H CB 0.521 30.342 29.762 0.099 0.000 1.421 108 H HN 0.681 nan 8.280 nan 0.000 0.464 109 I N 5.600 126.019 120.570 -0.250 0.000 2.339 109 I HA 0.150 4.320 4.170 -0.001 0.000 0.290 109 I C 0.055 176.145 176.117 -0.045 0.000 0.994 109 I CA -0.339 60.860 61.300 -0.169 0.000 1.191 109 I CB 1.375 39.297 38.000 -0.131 0.000 1.343 109 I HN 0.564 nan 8.210 nan 0.000 0.458 110 D N 4.932 125.308 120.400 -0.041 0.000 2.423 110 D HA 0.326 4.965 4.640 -0.001 0.000 0.235 110 D C -0.418 175.975 176.300 0.155 0.000 1.011 110 D CA -0.642 53.358 54.000 -0.001 0.000 0.963 110 D CB 1.813 42.481 40.800 -0.219 0.000 1.349 110 D HN 0.371 nan 8.370 nan 0.000 0.508 111 K N 0.540 120.927 120.400 -0.022 0.000 3.148 111 K HA -0.212 4.108 4.320 -0.001 0.000 0.267 111 K C -0.770 175.899 176.600 0.114 0.000 0.996 111 K CA 0.625 56.901 56.287 -0.017 0.000 0.737 111 K CB -1.673 30.829 32.500 0.003 0.000 1.308 111 K HN 0.318 nan 8.250 nan 0.000 0.470 112 F N -1.524 118.468 119.950 0.070 0.000 2.593 112 F HA 0.844 5.370 4.527 -0.001 0.000 0.320 112 F C -0.675 175.260 175.800 0.225 0.000 1.060 112 F CA -1.635 56.397 58.000 0.054 0.000 0.940 112 F CB 1.346 40.223 39.000 -0.206 0.000 1.268 112 F HN -0.099 nan 8.300 nan 0.000 0.475 113 F N 3.165 123.291 119.950 0.293 0.000 2.635 113 F HA 0.658 5.184 4.527 -0.001 0.000 0.314 113 F C -2.873 173.164 175.800 0.394 0.000 1.119 113 F CA -2.096 56.060 58.000 0.259 0.000 1.000 113 F CB 2.372 41.486 39.000 0.191 0.000 1.278 113 F HN 0.398 nan 8.300 nan 0.000 0.446 114 P HA 0.317 nan 4.420 nan 0.000 0.289 114 P C -2.832 174.194 177.300 -0.456 0.000 1.299 114 P CA -1.661 60.739 63.100 -1.166 0.000 0.766 114 P CB 0.307 31.485 31.700 -0.870 0.000 1.226 115 P HA 0.195 nan 4.420 nan 0.000 0.219 115 P C -0.922 175.937 177.300 -0.735 0.000 1.847 115 P CA -0.197 62.504 63.100 -0.666 0.000 1.059 115 P CB -0.153 30.756 31.700 -1.318 0.000 1.900 116 V N 4.202 123.890 119.914 -0.377 0.000 2.443 116 V HA 0.454 4.574 4.120 -0.001 0.000 0.293 116 V C -0.004 175.921 176.094 -0.282 0.000 1.021 116 V CA -0.446 61.627 62.300 -0.379 0.000 0.848 116 V CB 2.116 33.677 31.823 -0.437 0.000 0.998 116 V HN 0.252 nan 8.190 nan 0.000 0.424 117 L N 4.274 125.427 121.223 -0.117 0.000 2.393 117 L HA 0.680 5.019 4.340 -0.001 0.000 0.260 117 L C -0.936 175.881 176.870 -0.088 0.000 1.002 117 L CA -0.678 54.095 54.840 -0.112 0.000 0.818 117 L CB 2.964 44.998 42.059 -0.041 0.000 1.369 117 L HN 0.516 nan 8.230 nan 0.000 0.412 118 N N 1.690 120.290 118.700 -0.165 0.000 2.407 118 N HA 0.558 5.297 4.740 -0.001 0.000 0.277 118 N C -1.298 174.083 175.510 -0.215 0.000 0.995 118 N CA -0.321 52.644 53.050 -0.142 0.000 0.903 118 N CB 2.564 40.973 38.487 -0.130 0.000 1.218 118 N HN 0.124 nan 8.380 nan 0.000 0.487 119 V N 1.285 121.033 119.914 -0.277 0.000 2.483 119 V HA 0.642 4.761 4.120 -0.001 0.000 0.297 119 V C -0.076 175.737 176.094 -0.469 0.000 1.027 119 V CA -0.676 61.332 62.300 -0.487 0.000 0.855 119 V CB 1.642 32.959 31.823 -0.843 0.000 0.995 119 V HN 0.812 nan 8.190 nan 0.000 0.424 120 T N 0.003 114.330 114.554 -0.379 0.000 2.903 120 T HA 0.689 5.038 4.350 -0.001 0.000 0.299 120 T C -1.231 173.326 174.700 -0.238 0.000 1.093 120 T CA -0.718 61.252 62.100 -0.216 0.000 1.002 120 T CB 1.636 70.461 68.868 -0.072 0.000 1.127 120 T HN 0.419 nan 8.240 nan 0.000 0.488 121 W N 1.121 122.379 121.300 -0.070 0.000 2.438 121 W HA 0.694 5.353 4.660 -0.001 0.000 0.324 121 W C -0.564 175.962 176.519 0.012 0.000 1.119 121 W CA -1.036 56.289 57.345 -0.035 0.000 1.221 121 W CB 1.140 30.575 29.460 -0.041 0.000 1.253 121 W HN 0.492 nan 8.180 nan 0.000 0.555 122 L N 4.377 125.781 121.223 0.303 0.000 2.349 122 L HA 0.428 4.767 4.340 -0.001 0.000 0.278 122 L C -0.624 176.388 176.870 0.236 0.000 0.996 122 L CA -0.824 54.145 54.840 0.216 0.000 0.825 122 L CB 1.449 43.605 42.059 0.163 0.000 1.243 122 L HN 0.428 nan 8.230 nan 0.000 0.412 123 C N 5.000 124.375 119.300 0.125 0.000 2.264 123 C HA 0.381 4.840 4.460 -0.001 0.000 0.322 123 C C 0.730 175.530 174.990 -0.317 0.000 1.210 123 C CA -0.464 58.518 59.018 -0.061 0.000 1.539 123 C CB -0.900 26.899 27.740 0.099 0.000 2.167 123 C HN 0.966 nan 8.230 nan 0.000 0.463 124 N N 4.004 122.249 118.700 -0.759 0.000 2.727 124 N HA -0.193 4.546 4.740 -0.001 0.000 0.249 124 N C 1.056 176.400 175.510 -0.276 0.000 1.048 124 N CA 1.882 54.384 53.050 -0.914 0.000 0.714 124 N CB -1.244 36.848 38.487 -0.658 0.000 0.959 124 N HN 1.667 nan 8.380 nan 0.000 0.544 125 G N -0.914 107.845 108.800 -0.068 0.000 2.358 125 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.224 125 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.224 125 G C -0.107 174.814 174.900 0.036 0.000 1.073 125 G CA 0.376 45.510 45.100 0.056 0.000 0.635 125 G HN 0.503 nan 8.290 nan 0.000 0.509 126 E N 0.889 121.087 120.200 -0.003 0.000 2.344 126 E HA 0.495 4.844 4.350 -0.001 0.000 0.270 126 E C 0.321 176.954 176.600 0.054 0.000 1.021 126 E CA -0.500 55.911 56.400 0.019 0.000 0.887 126 E CB 1.520 31.220 29.700 -0.001 0.000 0.997 126 E HN 0.517 nan 8.360 nan 0.000 0.429 127 L N 4.114 125.373 121.223 0.060 0.000 2.410 127 L HA 0.120 4.459 4.340 -0.001 0.000 0.273 127 L C -0.891 176.029 176.870 0.083 0.000 1.144 127 L CA -0.137 54.751 54.840 0.081 0.000 0.863 127 L CB 0.612 42.708 42.059 0.062 0.000 1.140 127 L HN 0.253 nan 8.230 nan 0.000 0.463 128 V N 5.537 125.521 119.914 0.116 0.000 2.607 128 V HA 0.393 4.512 4.120 -0.001 0.000 0.289 128 V C 0.850 176.993 176.094 0.083 0.000 1.053 128 V CA 0.079 62.431 62.300 0.087 0.000 0.996 128 V CB 1.063 32.927 31.823 0.069 0.000 0.995 128 V HN 1.052 nan 8.190 nan 0.000 0.476 129 T N 0.869 115.455 114.554 0.054 0.000 3.234 129 T HA 0.134 4.484 4.350 -0.001 0.000 0.235 129 T C 0.569 175.292 174.700 0.039 0.000 0.971 129 T CA -0.130 62.002 62.100 0.053 0.000 1.292 129 T CB 0.058 68.950 68.868 0.041 0.000 0.994 129 T HN 0.548 nan 8.240 nan 0.000 0.412 130 E N 0.965 121.178 120.200 0.021 0.000 2.383 130 E HA 0.414 4.763 4.350 -0.001 0.000 0.264 130 E C 1.064 177.654 176.600 -0.017 0.000 1.050 130 E CA 0.719 57.124 56.400 0.007 0.000 0.896 130 E CB 0.896 30.599 29.700 0.004 0.000 0.982 130 E HN 0.671 nan 8.360 nan 0.000 0.424 131 G N 1.780 110.566 108.800 -0.024 0.000 2.194 131 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 131 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 131 G C 0.070 174.929 174.900 -0.068 0.000 0.987 131 G CA 0.166 45.230 45.100 -0.061 0.000 0.635 131 G HN 0.381 nan 8.290 nan 0.000 0.520 132 V N 0.987 120.898 119.914 -0.005 0.000 2.465 132 V HA 0.838 4.958 4.120 -0.001 0.000 0.279 132 V C 0.633 176.796 176.094 0.115 0.000 1.045 132 V CA 0.240 62.589 62.300 0.082 0.000 0.938 132 V CB 1.081 33.021 31.823 0.195 0.000 0.986 132 V HN 1.372 nan 8.190 nan 0.000 0.467 133 A N 4.390 127.308 122.820 0.164 0.000 2.552 133 A HA 1.047 5.366 4.320 -0.001 0.000 0.288 133 A C -0.807 176.853 177.584 0.126 0.000 1.193 133 A CA -0.645 51.450 52.037 0.096 0.000 0.713 133 A CB 2.151 21.147 19.000 -0.006 0.000 1.305 133 A HN 1.024 nan 8.150 nan 0.000 0.424 134 E N -0.630 119.563 120.200 -0.012 0.000 2.401 134 E HA 0.512 4.861 4.350 -0.001 0.000 0.283 134 E C -0.622 175.905 176.600 -0.121 0.000 1.053 134 E CA -0.379 55.925 56.400 -0.159 0.000 0.842 134 E CB 0.955 30.274 29.700 -0.635 0.000 1.222 134 E HN 0.957 nan 8.360 nan 0.000 0.429 135 S N 1.916 117.589 115.700 -0.045 0.000 2.661 135 S HA 0.494 4.964 4.470 -0.001 0.000 0.265 135 S C 0.495 174.984 174.600 -0.185 0.000 1.225 135 S CA -0.954 57.213 58.200 -0.056 0.000 0.986 135 S CB 0.414 63.713 63.200 0.165 0.000 1.008 135 S HN 0.464 nan 8.310 nan 0.000 0.565 136 L N 0.096 121.213 121.223 -0.176 0.000 2.456 136 L HA 0.349 4.688 4.340 -0.001 0.000 0.257 136 L C 0.126 176.968 176.870 -0.047 0.000 1.162 136 L CA -0.374 54.370 54.840 -0.161 0.000 0.808 136 L CB -0.702 41.255 42.059 -0.170 0.000 1.136 136 L HN 0.707 nan 8.230 nan 0.000 0.466 137 F N 1.969 122.014 119.950 0.158 0.000 2.495 137 F HA 0.037 4.563 4.527 -0.001 0.000 0.339 137 F C 0.665 176.714 175.800 0.414 0.000 1.226 137 F CA 0.131 58.303 58.000 0.286 0.000 0.998 137 F CB -0.780 38.370 39.000 0.249 0.000 1.180 137 F HN 0.155 nan 8.300 nan 0.000 0.611 138 L N 6.658 128.173 121.223 0.487 0.000 2.367 138 L HA 0.246 4.585 4.340 -0.001 0.000 0.275 138 L C -1.876 175.206 176.870 0.353 0.000 1.129 138 L CA -1.798 53.295 54.840 0.420 0.000 0.839 138 L CB 0.275 42.575 42.059 0.401 0.000 1.133 138 L HN 0.274 nan 8.230 nan 0.000 0.453 139 P HA 0.265 nan 4.420 nan 0.000 0.284 139 P C -0.994 176.044 177.300 -0.436 0.000 1.253 139 P CA -0.636 62.173 63.100 -0.484 0.000 0.800 139 P CB 1.410 33.016 31.700 -0.157 0.000 0.961 140 R N 0.516 120.639 120.500 -0.627 0.000 2.828 140 R HA 0.404 4.744 4.340 -0.001 0.000 0.264 140 R C 1.553 177.610 176.300 -0.404 0.000 1.022 140 R CA -0.362 55.448 56.100 -0.482 0.000 1.021 140 R CB 0.466 30.443 30.300 -0.538 0.000 1.163 140 R HN 0.333 nan 8.270 nan 0.000 0.494 141 T N 0.621 114.956 114.554 -0.365 0.000 2.649 141 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 141 T C 0.731 175.003 174.700 -0.714 0.000 1.036 141 T CA 2.146 64.007 62.100 -0.398 0.000 1.157 141 T CB -0.270 68.414 68.868 -0.307 0.000 0.861 141 T HN 0.741 nan 8.240 nan 0.000 0.445 142 D N -0.091 119.934 120.400 -0.626 0.000 2.370 142 D HA -0.009 4.630 4.640 -0.001 0.000 0.230 142 D C 0.079 176.000 176.300 -0.632 0.000 1.143 142 D CA -0.222 53.367 54.000 -0.684 0.000 0.834 142 D CB -0.696 39.879 40.800 -0.375 0.000 0.944 142 D HN 0.684 nan 8.370 nan 0.000 0.504 143 Y N -1.058 119.076 120.300 -0.277 0.000 4.851 143 Y HA -0.329 4.220 4.550 -0.001 0.000 0.235 143 Y C 1.186 176.912 175.900 -0.291 0.000 0.998 143 Y CA 0.316 58.235 58.100 -0.302 0.000 1.980 143 Y CB -2.143 36.193 38.460 -0.208 0.000 1.561 143 Y HN 0.166 nan 8.280 nan 0.000 0.585 144 S N -0.541 115.027 115.700 -0.220 0.000 2.652 144 S HA 0.734 5.203 4.470 -0.001 0.000 0.267 144 S C -0.377 173.950 174.600 -0.456 0.000 1.201 144 S CA -0.353 57.773 58.200 -0.122 0.000 0.996 144 S CB 0.616 63.728 63.200 -0.147 0.000 1.054 144 S HN 0.189 nan 8.310 nan 0.000 0.561 145 F N 0.079 119.738 119.950 -0.486 0.000 2.650 145 F HA 0.552 5.079 4.527 -0.001 0.000 0.320 145 F C 0.025 175.287 175.800 -0.897 0.000 1.091 145 F CA -0.559 57.051 58.000 -0.649 0.000 0.962 145 F CB 1.882 40.473 39.000 -0.682 0.000 1.363 145 F HN 0.739 nan 8.300 nan 0.000 0.482 146 H N 0.058 118.952 119.070 -0.294 0.000 3.037 146 H HA 0.631 5.186 4.556 -0.001 0.000 0.355 146 H C -1.992 173.443 175.328 0.179 0.000 1.263 146 H CA -1.454 54.579 56.048 -0.026 0.000 1.129 146 H CB 1.937 31.692 29.762 -0.012 0.000 1.861 146 H HN 0.608 nan 8.280 nan 0.000 0.546 147 K N 0.948 121.398 120.400 0.083 0.000 2.509 147 K HA 0.551 4.870 4.320 -0.001 0.000 0.266 147 K C -1.731 174.660 176.600 -0.348 0.000 0.987 147 K CA -0.807 55.419 56.287 -0.101 0.000 0.868 147 K CB 2.312 34.806 32.500 -0.010 0.000 1.421 147 K HN 0.353 nan 8.250 nan 0.000 0.444 148 F N 1.604 121.535 119.950 -0.032 0.000 2.493 148 F HA 0.366 4.893 4.527 -0.001 0.000 0.329 148 F C 0.113 175.815 175.800 -0.164 0.000 1.126 148 F CA -0.604 57.330 58.000 -0.109 0.000 0.937 148 F CB 1.463 40.396 39.000 -0.112 0.000 1.146 148 F HN 0.293 nan 8.300 nan 0.000 0.442 149 H N 3.450 122.498 119.070 -0.035 0.000 2.481 149 H HA 0.319 4.875 4.556 -0.001 0.000 0.333 149 H C -1.290 174.157 175.328 0.198 0.000 1.066 149 H CA -0.507 55.604 56.048 0.106 0.000 1.209 149 H CB 1.615 31.337 29.762 -0.067 0.000 1.445 149 H HN 0.579 nan 8.280 nan 0.000 0.488 150 Y N 2.744 123.265 120.300 0.368 0.000 2.352 150 Y HA 0.282 4.832 4.550 -0.001 0.000 0.339 150 Y C -0.274 175.616 175.900 -0.017 0.000 0.992 150 Y CA -0.930 57.268 58.100 0.164 0.000 1.100 150 Y CB 1.696 40.166 38.460 0.018 0.000 1.192 150 Y HN 0.368 nan 8.280 nan 0.000 0.458 151 L N 3.662 124.696 121.223 -0.316 0.000 2.436 151 L HA 0.626 4.966 4.340 -0.001 0.000 0.268 151 L C -0.427 176.199 176.870 -0.406 0.000 0.974 151 L CA -0.465 53.955 54.840 -0.700 0.000 0.826 151 L CB 2.020 42.956 42.059 -1.872 0.000 1.291 151 L HN 0.662 nan 8.230 nan 0.000 0.406 152 T N 1.849 116.269 114.554 -0.223 0.000 2.837 152 T HA 0.796 5.145 4.350 -0.001 0.000 0.285 152 T C -0.395 174.307 174.700 0.003 0.000 0.984 152 T CA -0.361 61.692 62.100 -0.077 0.000 1.049 152 T CB 0.902 69.721 68.868 -0.081 0.000 0.947 152 T HN 0.677 nan 8.240 nan 0.000 0.472 153 F N -0.009 119.794 119.950 -0.245 0.000 2.741 153 F HA 0.735 5.261 4.527 -0.001 0.000 0.313 153 F C -2.073 173.688 175.800 -0.066 0.000 1.153 153 F CA -1.858 56.043 58.000 -0.165 0.000 0.931 153 F CB 0.763 39.599 39.000 -0.273 0.000 1.335 153 F HN 0.413 nan 8.300 nan 0.000 0.460 154 V N 2.517 122.347 119.914 -0.140 0.000 2.328 154 V HA 0.417 4.536 4.120 -0.001 0.000 0.278 154 V C -2.238 173.880 176.094 0.040 0.000 1.021 154 V CA -1.926 60.254 62.300 -0.201 0.000 0.838 154 V CB 1.232 33.014 31.823 -0.070 0.000 0.999 154 V HN 0.585 nan 8.190 nan 0.000 0.447 155 P HA -0.018 nan 4.420 nan 0.000 0.243 155 P C 0.113 177.541 177.300 0.212 0.000 1.134 155 P CA 0.756 64.032 63.100 0.293 0.000 1.109 155 P CB 0.084 31.890 31.700 0.176 0.000 1.140 156 S N 2.975 118.821 115.700 0.244 0.000 2.617 156 S HA 0.513 4.983 4.470 -0.001 0.000 0.269 156 S C 1.570 176.238 174.600 0.113 0.000 1.292 156 S CA -0.072 58.207 58.200 0.133 0.000 1.010 156 S CB 0.876 64.133 63.200 0.095 0.000 0.944 156 S HN 0.302 nan 8.310 nan 0.000 0.536 157 A N 2.638 125.501 122.820 0.071 0.000 1.841 157 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 157 A C 0.833 178.448 177.584 0.053 0.000 1.199 157 A CA 1.351 53.423 52.037 0.058 0.000 0.621 157 A CB -0.697 18.327 19.000 0.040 0.000 0.835 157 A HN 0.919 nan 8.150 nan 0.000 0.445 158 E N 0.284 120.510 120.200 0.043 0.000 2.113 158 E HA 0.541 4.890 4.350 -0.001 0.000 0.273 158 E C -1.692 174.924 176.600 0.028 0.000 0.924 158 E CA -0.543 55.886 56.400 0.047 0.000 0.764 158 E CB 1.346 31.075 29.700 0.047 0.000 1.104 158 E HN 0.257 nan 8.360 nan 0.000 0.406 159 D N 3.127 123.545 120.400 0.029 0.000 2.334 159 D HA 0.163 4.802 4.640 -0.001 0.000 0.182 159 D C -1.622 174.588 176.300 -0.149 0.000 1.157 159 D CA -0.414 53.519 54.000 -0.111 0.000 0.807 159 D CB 0.649 41.384 40.800 -0.110 0.000 2.649 159 D HN 0.390 nan 8.370 nan 0.000 0.494 160 F N 1.430 121.195 119.950 -0.308 0.000 2.556 160 F HA 0.842 5.368 4.527 -0.001 0.000 0.327 160 F C -1.621 173.869 175.800 -0.516 0.000 1.059 160 F CA -0.747 57.059 58.000 -0.323 0.000 0.953 160 F CB 1.093 40.065 39.000 -0.047 0.000 1.227 160 F HN 0.057 nan 8.300 nan 0.000 0.478 161 Y N 0.136 120.524 120.300 0.147 0.000 2.442 161 Y HA 0.510 5.060 4.550 -0.001 0.000 0.344 161 Y C -1.327 174.667 175.900 0.156 0.000 0.976 161 Y CA -1.103 57.079 58.100 0.136 0.000 1.040 161 Y CB 2.061 40.577 38.460 0.092 0.000 1.228 161 Y HN 0.610 nan 8.280 nan 0.000 0.451 162 D N 0.804 121.433 120.400 0.382 0.000 2.498 162 D HA 0.370 5.009 4.640 -0.001 0.000 0.247 162 D C -1.384 174.999 176.300 0.139 0.000 1.070 162 D CA -0.417 53.737 54.000 0.255 0.000 0.842 162 D CB 1.677 42.636 40.800 0.264 0.000 1.361 162 D HN 0.532 nan 8.370 nan 0.000 0.484 163 c N 3.682 122.256 118.600 -0.044 0.000 2.176 163 c HA 0.355 4.924 4.570 -0.001 0.000 0.329 163 c C 0.196 174.115 174.090 -0.284 0.000 1.113 163 c CA -0.605 55.503 56.329 -0.367 0.000 1.562 163 c CB -1.315 40.855 42.510 -0.567 0.000 2.040 163 c HN 0.502 nan 8.230 nan 0.000 0.460 164 R N 4.184 124.537 120.500 -0.245 0.000 2.298 164 R HA 0.592 4.931 4.340 -0.001 0.000 0.310 164 R C -1.226 174.927 176.300 -0.245 0.000 1.068 164 R CA -0.003 55.993 56.100 -0.173 0.000 0.957 164 R CB 0.816 31.058 30.300 -0.097 0.000 1.003 164 R HN 0.614 nan 8.270 nan 0.000 0.454 165 V N 4.459 124.252 119.914 -0.202 0.000 2.569 165 V HA 0.268 4.387 4.120 -0.001 0.000 0.301 165 V C -0.900 175.091 176.094 -0.172 0.000 1.044 165 V CA -0.792 61.368 62.300 -0.232 0.000 0.874 165 V CB 2.002 33.675 31.823 -0.250 0.000 1.002 165 V HN 0.816 nan 8.190 nan 0.000 0.424 166 E N 3.807 123.897 120.200 -0.183 0.000 2.187 166 E HA 0.628 4.978 4.350 -0.001 0.000 0.268 166 E C -1.102 175.392 176.600 -0.176 0.000 0.896 166 E CA -0.618 55.687 56.400 -0.159 0.000 0.766 166 E CB 2.266 31.870 29.700 -0.159 0.000 1.142 166 E HN 0.790 nan 8.360 nan 0.000 0.408 167 H N 2.530 121.428 119.070 -0.287 0.000 3.064 167 H HA 0.056 4.611 4.556 -0.001 0.000 0.352 167 H C -0.305 174.914 175.328 -0.182 0.000 1.260 167 H CA -0.685 55.155 56.048 -0.347 0.000 1.160 167 H CB 0.875 30.463 29.762 -0.289 0.000 1.879 167 H HN 0.660 nan 8.280 nan 0.000 0.544 168 W N 2.340 123.160 121.300 -0.800 0.000 2.421 168 W HA -0.027 4.632 4.660 -0.001 0.000 0.270 168 W C 1.936 178.171 176.519 -0.472 0.000 1.233 168 W CA 1.431 58.449 57.345 -0.546 0.000 1.226 168 W CB -0.854 28.338 29.460 -0.448 0.000 1.121 168 W HN 0.792 nan 8.180 nan 0.000 0.579 169 G N 0.044 108.558 108.800 -0.477 0.000 2.598 169 G HA2 0.053 4.012 3.960 -0.001 0.000 0.215 169 G HA3 0.053 4.012 3.960 -0.001 0.000 0.215 169 G C 0.787 175.715 174.900 0.047 0.000 1.131 169 G CA 0.271 45.357 45.100 -0.024 0.000 0.785 169 G HN 0.048 nan 8.290 nan 0.000 0.539 170 L N -0.699 120.531 121.223 0.013 0.000 2.805 170 L HA 0.552 4.891 4.340 -0.001 0.000 0.242 170 L C 0.938 177.815 176.870 0.012 0.000 1.180 170 L CA -0.369 54.484 54.840 0.022 0.000 1.001 170 L CB 0.927 42.994 42.059 0.013 0.000 1.864 170 L HN 0.164 nan 8.230 nan 0.000 0.551 171 D N -3.730 116.675 120.400 0.008 0.000 1.996 171 D HA -0.052 4.588 4.640 -0.001 0.000 0.613 171 D C -0.111 176.189 176.300 0.001 0.000 0.806 171 D CA -0.231 53.775 54.000 0.009 0.000 1.127 171 D CB -0.176 40.632 40.800 0.013 0.000 1.417 171 D HN 0.142 nan 8.370 nan 0.000 0.450 172 Q N 2.558 122.358 119.800 -0.001 0.000 2.307 172 Q HA 0.362 4.701 4.340 -0.001 0.000 0.259 172 Q C -2.275 173.715 176.000 -0.016 0.000 0.998 172 Q CA -1.581 54.218 55.803 -0.006 0.000 0.923 172 Q CB 0.920 29.656 28.738 -0.003 0.000 1.196 172 Q HN 0.239 nan 8.270 nan 0.000 0.416 173 P HA 0.020 nan 4.420 nan 0.000 0.266 173 P C -0.442 176.835 177.300 -0.038 0.000 1.215 173 P CA -0.350 62.725 63.100 -0.042 0.000 0.763 173 P CB 0.457 32.130 31.700 -0.044 0.000 0.806 174 L N 5.819 127.013 121.223 -0.049 0.000 2.305 174 L HA 0.286 4.625 4.340 -0.001 0.000 0.281 174 L C -0.259 176.579 176.870 -0.053 0.000 1.085 174 L CA -0.268 54.548 54.840 -0.039 0.000 0.813 174 L CB 0.449 42.487 42.059 -0.034 0.000 1.157 174 L HN 0.182 nan 8.230 nan 0.000 0.436 175 L N 3.167 124.377 121.223 -0.022 0.000 2.349 175 L HA 0.588 4.927 4.340 -0.001 0.000 0.278 175 L C -0.488 176.403 176.870 0.035 0.000 0.996 175 L CA -0.925 53.909 54.840 -0.010 0.000 0.825 175 L CB 1.198 43.271 42.059 0.024 0.000 1.243 175 L HN 0.486 nan 8.230 nan 0.000 0.412 176 K N 2.737 123.155 120.400 0.030 0.000 2.276 176 K HA 0.275 4.594 4.320 -0.001 0.000 0.283 176 K C -0.141 176.569 176.600 0.184 0.000 1.044 176 K CA -0.310 56.037 56.287 0.100 0.000 0.944 176 K CB 1.209 33.760 32.500 0.086 0.000 1.012 176 K HN 0.629 nan 8.250 nan 0.000 0.472 177 H N 1.396 120.545 119.070 0.131 0.000 2.546 177 H HA 0.237 4.792 4.556 -0.001 0.000 0.365 177 H C -1.009 174.515 175.328 0.327 0.000 1.220 177 H CA -0.073 56.085 56.048 0.183 0.000 1.386 177 H CB 1.015 30.813 29.762 0.061 0.000 1.510 177 H HN 0.652 nan 8.280 nan 0.000 0.591 178 W N 2.475 123.577 121.300 -0.331 0.000 3.571 178 W HA 0.269 4.928 4.660 -0.001 0.000 0.294 178 W C -1.718 174.774 176.519 -0.045 0.000 1.257 178 W CA -0.350 56.969 57.345 -0.044 0.000 1.206 178 W CB 1.009 30.507 29.460 0.063 0.000 1.325 178 W HN 0.795 nan 8.180 nan 0.000 0.546 179 E N 3.011 122.571 120.200 -1.067 0.000 2.439 179 E HA 0.807 5.156 4.350 -0.001 0.000 0.279 179 E C -1.318 174.585 176.600 -1.161 0.000 1.077 179 E CA -1.271 54.593 56.400 -0.895 0.000 0.849 179 E CB 1.106 30.679 29.700 -0.212 0.000 1.408 179 E HN 0.508 nan 8.360 nan 0.000 0.457 180 A N 0.312 122.830 122.820 -0.503 0.000 2.248 180 A HA 0.635 4.954 4.320 -0.001 0.000 0.316 180 A C -0.552 176.962 177.584 -0.116 0.000 1.101 180 A CA -0.442 51.460 52.037 -0.225 0.000 0.875 180 A CB 0.875 19.887 19.000 0.020 0.000 1.207 180 A HN 0.468 nan 8.150 nan 0.000 0.504 181 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 181 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 181 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 181 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 181 Q HN 0.000 nan 8.270 nan 0.000 0.481