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 2x3y_1_E DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.529 175.510 0.032 0.000 1.280 3 N CA 0.000 53.064 53.050 0.024 0.000 0.885 3 N CB 0.000 38.497 38.487 0.017 0.000 1.341 4 R N 1.405 121.922 120.500 0.030 0.000 2.152 4 R HA -0.015 4.326 4.340 0.000 0.000 0.232 4 R C 1.025 177.365 176.300 0.068 0.000 1.117 4 R CA 1.738 57.862 56.100 0.041 0.000 0.981 4 R CB -0.079 30.235 30.300 0.024 0.000 0.870 4 R HN 0.493 nan 8.270 nan 0.000 0.451 5 E N 0.315 120.549 120.200 0.056 0.000 2.072 5 E HA -0.199 4.152 4.350 0.000 0.000 0.191 5 E C 1.922 178.593 176.600 0.117 0.000 0.985 5 E CA 1.088 57.537 56.400 0.082 0.000 0.801 5 E CB -0.122 29.606 29.700 0.046 0.000 0.750 5 E HN 0.138 nan 8.360 nan 0.000 0.452 6 L N 0.973 122.241 121.223 0.074 0.000 2.046 6 L HA -0.161 4.179 4.340 0.000 0.000 0.208 6 L C 2.147 179.053 176.870 0.060 0.000 1.077 6 L CA 1.892 56.768 54.840 0.060 0.000 0.747 6 L CB -0.739 41.343 42.059 0.037 0.000 0.896 6 L HN 0.042 nan 8.230 nan 0.000 0.432 7 T N -1.358 113.237 114.554 0.068 0.000 2.684 7 T HA -0.269 4.081 4.350 0.000 0.000 0.267 7 T C 1.662 176.408 174.700 0.077 0.000 1.036 7 T CA 1.962 64.098 62.100 0.060 0.000 1.148 7 T CB -0.587 68.318 68.868 0.061 0.000 0.863 7 T HN 0.531 nan 8.240 nan 0.000 0.436 8 Y N 1.584 121.887 120.300 0.004 0.000 2.165 8 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 8 Y C 1.986 177.889 175.900 0.005 0.000 1.155 8 Y CA 0.952 59.054 58.100 0.004 0.000 1.164 8 Y CB -0.500 37.963 38.460 0.004 0.000 0.978 8 Y HN 0.195 nan 8.280 nan 0.000 0.513 9 I N -0.212 120.364 120.570 0.009 0.000 2.142 9 I HA -0.352 3.818 4.170 0.000 0.000 0.240 9 I C 2.547 178.596 176.117 -0.112 0.000 1.078 9 I CA 2.079 63.338 61.300 -0.068 0.000 1.343 9 I CB -0.936 37.087 38.000 0.038 0.000 1.046 9 I HN 0.373 nan 8.210 nan 0.000 0.405 10 T N -0.982 113.538 114.554 -0.056 0.000 2.708 10 T HA -0.152 4.199 4.350 0.000 0.000 0.266 10 T C 1.747 176.401 174.700 -0.077 0.000 1.037 10 T CA 1.467 63.537 62.100 -0.051 0.000 1.146 10 T CB -0.616 68.240 68.868 -0.021 0.000 0.865 10 T HN 0.194 nan 8.240 nan 0.000 0.435 11 N N 1.698 120.342 118.700 -0.093 0.000 2.094 11 N HA -0.057 4.684 4.740 0.000 0.000 0.191 11 N C 2.223 177.644 175.510 -0.148 0.000 1.023 11 N CA 1.528 54.517 53.050 -0.101 0.000 0.857 11 N CB -0.717 37.720 38.487 -0.083 0.000 1.013 11 N HN 0.473 nan 8.380 nan 0.000 0.426 12 S N 0.749 116.295 115.700 -0.256 0.000 2.368 12 S HA 0.049 4.519 4.470 0.000 0.000 0.224 12 S C 2.082 176.598 174.600 -0.140 0.000 1.029 12 S CA 0.566 58.615 58.200 -0.253 0.000 0.988 12 S CB -0.087 62.868 63.200 -0.408 0.000 0.838 12 S HN 0.282 nan 8.310 nan 0.000 0.462 13 I N 1.619 122.121 120.570 -0.114 0.000 2.252 13 I HA -0.155 4.016 4.170 0.000 0.000 0.245 13 I C 2.711 178.799 176.117 -0.049 0.000 1.102 13 I CA 0.953 62.215 61.300 -0.065 0.000 1.385 13 I CB -0.518 37.454 38.000 -0.047 0.000 1.064 13 I HN 0.251 nan 8.210 nan 0.000 0.414 14 A N 0.655 123.444 122.820 -0.052 0.000 1.883 14 A HA -0.285 4.035 4.320 0.000 0.000 0.217 14 A C 2.219 179.782 177.584 -0.034 0.000 1.186 14 A CA 2.184 54.200 52.037 -0.036 0.000 0.624 14 A CB -0.594 18.385 19.000 -0.034 0.000 0.822 14 A HN 0.406 nan 8.150 nan 0.000 0.444 15 E N 0.282 120.454 120.200 -0.046 0.000 2.110 15 E HA -0.082 4.268 4.350 0.000 0.000 0.193 15 E C 1.954 178.535 176.600 -0.032 0.000 0.988 15 E CA 1.610 57.987 56.400 -0.039 0.000 0.804 15 E CB -0.480 29.190 29.700 -0.050 0.000 0.745 15 E HN 0.482 nan 8.360 nan 0.000 0.458 16 A N 0.346 123.145 122.820 -0.036 0.000 1.930 16 A HA -0.216 4.104 4.320 0.000 0.000 0.217 16 A C 2.216 179.791 177.584 -0.014 0.000 1.175 16 A CA 1.667 53.689 52.037 -0.025 0.000 0.627 16 A CB -0.653 18.332 19.000 -0.024 0.000 0.815 16 A HN 0.429 nan 8.150 nan 0.000 0.443 17 Q N -0.489 119.302 119.800 -0.015 0.000 2.124 17 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 17 Q C 2.268 178.265 176.000 -0.006 0.000 0.977 17 Q CA 1.520 57.319 55.803 -0.007 0.000 0.850 17 Q CB -0.085 28.648 28.738 -0.008 0.000 0.901 17 Q HN 0.670 nan 8.270 nan 0.000 0.429 18 R N -0.673 119.821 120.500 -0.011 0.000 2.073 18 R HA -0.115 4.226 4.340 0.000 0.000 0.234 18 R C 2.359 178.655 176.300 -0.007 0.000 1.134 18 R CA 1.507 57.602 56.100 -0.009 0.000 0.952 18 R CB -0.333 29.960 30.300 -0.012 0.000 0.850 18 R HN 0.146 nan 8.270 nan 0.000 0.433 19 V N 1.251 121.160 119.914 -0.009 0.000 2.282 19 V HA -0.332 3.788 4.120 0.000 0.000 0.249 19 V C 2.415 178.508 176.094 -0.000 0.000 1.057 19 V CA 1.723 64.018 62.300 -0.008 0.000 1.032 19 V CB -0.362 31.453 31.823 -0.013 0.000 0.645 19 V HN 0.320 nan 8.190 nan 0.000 0.447 20 M N -0.208 119.394 119.600 0.004 0.000 2.108 20 M HA -0.149 4.331 4.480 0.000 0.000 0.261 20 M C 2.414 178.719 176.300 0.009 0.000 1.066 20 M CA 2.300 57.607 55.300 0.012 0.000 1.107 20 M CB -1.753 30.857 32.600 0.016 0.000 1.356 20 M HN 0.408 nan 8.290 nan 0.000 0.406 21 A N 0.487 123.310 122.820 0.005 0.000 1.865 21 A HA -0.030 4.290 4.320 0.000 0.000 0.217 21 A C 2.496 180.081 177.584 0.001 0.000 1.191 21 A CA 2.496 54.535 52.037 0.003 0.000 0.623 21 A CB -1.104 17.897 19.000 0.001 0.000 0.826 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 A N -0.765 122.055 122.820 -0.001 0.000 1.940 22 A HA -0.156 4.164 4.320 0.000 0.000 0.219 22 A C 2.281 179.863 177.584 -0.003 0.000 1.176 22 A CA 1.915 53.950 52.037 -0.003 0.000 0.631 22 A CB -0.547 18.450 19.000 -0.005 0.000 0.814 22 A HN 0.554 nan 8.150 nan 0.000 0.446 23 M N -1.471 118.129 119.600 -0.000 0.000 2.132 23 M HA -0.088 4.392 4.480 0.000 0.000 0.263 23 M C 2.161 178.462 176.300 0.000 0.000 1.065 23 M CA 1.278 56.578 55.300 -0.000 0.000 1.122 23 M CB -0.391 32.213 32.600 0.007 0.000 1.365 23 M HN 0.457 nan 8.290 nan 0.000 0.411 24 L N 0.551 121.777 121.223 0.004 0.000 2.191 24 L HA -0.069 4.272 4.340 0.000 0.000 0.212 24 L C 2.088 178.958 176.870 0.000 0.000 1.103 24 L CA 1.683 56.526 54.840 0.005 0.000 0.769 24 L CB -0.486 41.578 42.059 0.008 0.000 0.908 24 L HN 0.186 nan 8.230 nan 0.000 0.438 25 A N -2.024 120.795 122.820 -0.002 0.000 2.308 25 A HA 0.100 4.420 4.320 0.000 0.000 0.217 25 A C 0.585 178.165 177.584 -0.007 0.000 1.216 25 A CA 0.027 52.061 52.037 -0.004 0.000 0.864 25 A CB -0.379 18.619 19.000 -0.003 0.000 0.902 25 A HN 0.372 nan 8.150 nan 0.000 0.499 26 D N 0.635 121.030 120.400 -0.009 0.000 2.456 26 D HA 0.198 4.838 4.640 0.000 0.000 0.219 26 D C 0.616 176.906 176.300 -0.017 0.000 1.126 26 D CA -0.139 53.853 54.000 -0.014 0.000 0.890 26 D CB 0.512 41.302 40.800 -0.017 0.000 1.025 26 D HN 0.403 nan 8.370 nan 0.000 0.511 27 E N 2.151 122.342 120.200 -0.016 0.000 2.265 27 E HA -0.169 4.181 4.350 0.000 0.000 0.196 27 E C 1.696 178.282 176.600 -0.024 0.000 0.996 27 E CA 0.449 56.839 56.400 -0.017 0.000 0.832 27 E CB 0.453 30.144 29.700 -0.014 0.000 0.756 27 E HN 0.403 nan 8.360 nan 0.000 0.491 28 R N 1.009 121.493 120.500 -0.028 0.000 2.075 28 R HA -0.032 4.308 4.340 0.000 0.000 0.226 28 R C 2.425 178.697 176.300 -0.047 0.000 1.114 28 R CA 0.415 56.493 56.100 -0.035 0.000 0.972 28 R CB -0.176 30.103 30.300 -0.036 0.000 0.869 28 R HN 0.212 nan 8.270 nan 0.000 0.437 29 L N 1.233 122.428 121.223 -0.048 0.000 1.989 29 L HA -0.193 4.147 4.340 0.000 0.000 0.211 29 L C 2.192 179.027 176.870 -0.058 0.000 1.071 29 L CA 1.446 56.249 54.840 -0.062 0.000 0.749 29 L CB -0.322 41.706 42.059 -0.052 0.000 0.890 29 L HN 0.259 nan 8.230 nan 0.000 0.431 30 L N -0.040 121.160 121.223 -0.038 0.000 2.012 30 L HA -0.234 4.106 4.340 0.000 0.000 0.210 30 L C 2.894 179.744 176.870 -0.032 0.000 1.073 30 L CA 1.349 56.172 54.840 -0.029 0.000 0.748 30 L CB -1.139 40.911 42.059 -0.016 0.000 0.891 30 L HN 0.392 nan 8.230 nan 0.000 0.431 31 A N -0.323 122.477 122.820 -0.033 0.000 1.972 31 A HA -0.179 4.141 4.320 0.000 0.000 0.219 31 A C 2.356 179.914 177.584 -0.043 0.000 1.169 31 A CA 2.284 54.302 52.037 -0.032 0.000 0.635 31 A CB -0.801 18.180 19.000 -0.030 0.000 0.810 31 A HN 0.428 nan 8.150 nan 0.000 0.446 32 T N -0.508 114.009 114.554 -0.061 0.000 2.812 32 T HA -0.072 4.278 4.350 0.000 0.000 0.264 32 T C 1.877 176.524 174.700 -0.088 0.000 1.042 32 T CA 1.282 63.332 62.100 -0.083 0.000 1.140 32 T CB -0.387 68.412 68.868 -0.114 0.000 0.870 32 T HN 0.155 nan 8.240 nan 0.000 0.445 33 V N 1.995 121.858 119.914 -0.085 0.000 2.282 33 V HA -0.218 3.902 4.120 0.000 0.000 0.249 33 V C 2.789 178.866 176.094 -0.028 0.000 1.057 33 V CA 1.625 63.887 62.300 -0.064 0.000 1.032 33 V CB -0.579 31.220 31.823 -0.039 0.000 0.645 33 V HN 0.236 nan 8.190 nan 0.000 0.447 34 R N 0.749 121.236 120.500 -0.023 0.000 2.083 34 R HA -0.148 4.192 4.340 0.000 0.000 0.237 34 R C 2.221 178.515 176.300 -0.011 0.000 1.137 34 R CA 1.764 57.858 56.100 -0.010 0.000 0.951 34 R CB -0.625 29.669 30.300 -0.011 0.000 0.851 34 R HN 0.539 nan 8.270 nan 0.000 0.434 35 K N -0.596 119.790 120.400 -0.024 0.000 2.148 35 K HA -0.031 4.289 4.320 0.000 0.000 0.204 35 K C 2.013 178.602 176.600 -0.017 0.000 1.050 35 K CA 1.225 57.498 56.287 -0.023 0.000 0.942 35 K CB -0.057 32.422 32.500 -0.036 0.000 0.724 35 K HN -0.033 nan 8.250 nan 0.000 0.446 36 V N 1.544 121.445 119.914 -0.023 0.000 2.261 36 V HA -0.280 3.840 4.120 0.000 0.000 0.246 36 V C 2.382 178.497 176.094 0.035 0.000 1.047 36 V CA 2.095 64.394 62.300 -0.002 0.000 1.015 36 V CB -0.735 31.081 31.823 -0.012 0.000 0.642 36 V HN 0.362 nan 8.190 nan 0.000 0.446 37 A N 0.028 122.872 122.820 0.040 0.000 1.892 37 A HA -0.318 4.002 4.320 0.000 0.000 0.218 37 A C 1.981 179.588 177.584 0.039 0.000 1.188 37 A CA 2.351 54.420 52.037 0.053 0.000 0.631 37 A CB -0.794 18.228 19.000 0.037 0.000 0.822 37 A HN 0.561 nan 8.150 nan 0.000 0.447 38 D N -0.188 120.225 120.400 0.021 0.000 2.144 38 D HA -0.039 4.601 4.640 0.000 0.000 0.199 38 D C 2.219 178.527 176.300 0.014 0.000 0.984 38 D CA 1.434 55.442 54.000 0.013 0.000 0.834 38 D CB -0.434 40.368 40.800 0.004 0.000 0.955 38 D HN 0.454 nan 8.370 nan 0.000 0.465 39 A N 0.371 123.200 122.820 0.015 0.000 1.877 39 A HA -0.192 4.128 4.320 0.000 0.000 0.216 39 A C 2.552 180.152 177.584 0.026 0.000 1.186 39 A CA 1.432 53.477 52.037 0.013 0.000 0.620 39 A CB -0.960 18.044 19.000 0.007 0.000 0.822 39 A HN 0.364 nan 8.150 nan 0.000 0.443 40 C N -0.569 118.761 119.300 0.050 0.000 2.429 40 C HA -0.080 4.380 4.460 0.000 0.000 0.277 40 C C 2.556 177.588 174.990 0.070 0.000 1.262 40 C CA 0.885 59.952 59.018 0.081 0.000 1.733 40 C CB -1.432 26.407 27.740 0.165 0.000 2.010 40 C HN 0.617 nan 8.230 nan 0.000 0.483 41 I N 1.623 122.221 120.570 0.045 0.000 2.163 41 I HA -0.235 3.935 4.170 0.000 0.000 0.243 41 I C 2.790 178.906 176.117 -0.002 0.000 1.085 41 I CA 1.782 63.087 61.300 0.008 0.000 1.347 41 I CB -0.590 37.407 38.000 -0.006 0.000 1.044 41 I HN 0.292 nan 8.210 nan 0.000 0.408 42 A N -0.385 122.437 122.820 0.003 0.000 1.930 42 A HA -0.222 4.098 4.320 0.000 0.000 0.217 42 A C 2.479 180.064 177.584 0.002 0.000 1.175 42 A CA 2.096 54.132 52.037 -0.001 0.000 0.627 42 A CB -0.761 18.239 19.000 -0.001 0.000 0.815 42 A HN 0.409 nan 8.150 nan 0.000 0.443 43 S N -0.217 115.490 115.700 0.010 0.000 2.348 43 S HA -0.135 4.335 4.470 0.000 0.000 0.221 43 S C 1.930 176.538 174.600 0.013 0.000 1.033 43 S CA 1.524 59.731 58.200 0.011 0.000 1.010 43 S CB -0.513 62.696 63.200 0.015 0.000 0.891 43 S HN 0.484 nan 8.310 nan 0.000 0.442 44 I N 1.705 122.288 120.570 0.022 0.000 2.286 44 I HA -0.165 4.005 4.170 0.000 0.000 0.248 44 I C 2.751 178.868 176.117 -0.000 0.000 1.115 44 I CA 1.141 62.453 61.300 0.022 0.000 1.392 44 I CB -0.526 37.495 38.000 0.035 0.000 1.065 44 I HN 0.399 nan 8.210 nan 0.000 0.418 45 A N -0.133 122.679 122.820 -0.014 0.000 2.070 45 A HA -0.218 4.102 4.320 0.000 0.000 0.220 45 A C 2.235 179.814 177.584 -0.008 0.000 1.159 45 A CA 1.395 53.419 52.037 -0.021 0.000 0.656 45 A CB -0.391 18.593 19.000 -0.027 0.000 0.800 45 A HN 0.528 nan 8.150 nan 0.000 0.453 46 Q N -0.819 118.980 119.800 -0.002 0.000 2.247 46 Q HA 0.265 4.605 4.340 0.000 0.000 0.204 46 Q C 0.776 176.780 176.000 0.005 0.000 0.872 46 Q CA 0.980 56.784 55.803 0.001 0.000 0.951 46 Q CB -0.018 28.720 28.738 0.001 0.000 1.099 46 Q HN 0.998 nan 8.270 nan 0.000 0.501 47 G N 0.017 108.822 108.800 0.009 0.000 2.148 47 G HA2 -0.202 3.758 3.960 0.000 0.000 0.203 47 G HA3 -0.202 3.758 3.960 0.000 0.000 0.203 47 G C 0.325 175.234 174.900 0.015 0.000 0.993 47 G CA -0.083 45.026 45.100 0.014 0.000 0.661 47 G HN 0.673 nan 8.290 nan 0.000 0.518 48 G N -0.302 108.506 108.800 0.014 0.000 2.537 48 G HA2 0.775 4.736 3.960 0.000 0.000 0.297 48 G HA3 0.775 4.736 3.960 0.000 0.000 0.297 48 G C 0.022 174.933 174.900 0.018 0.000 1.310 48 G CA 0.060 45.167 45.100 0.012 0.000 1.027 48 G HN 1.026 nan 8.290 nan 0.000 0.505 49 K N -2.474 117.930 120.400 0.007 0.000 2.439 49 K HA 0.710 5.030 4.320 0.000 0.000 0.260 49 K C -1.722 174.859 176.600 -0.032 0.000 1.032 49 K CA -0.917 55.370 56.287 0.000 0.000 0.882 49 K CB 2.115 34.612 32.500 -0.004 0.000 1.420 49 K HN 0.242 nan 8.250 nan 0.000 0.455 50 V N 2.170 122.036 119.914 -0.080 0.000 2.417 50 V HA 0.380 4.500 4.120 0.000 0.000 0.291 50 V C -0.534 175.462 176.094 -0.164 0.000 1.024 50 V CA -0.845 61.365 62.300 -0.149 0.000 0.861 50 V CB 1.057 32.700 31.823 -0.300 0.000 0.985 50 V HN 0.548 nan 8.190 nan 0.000 0.436 51 L N 5.781 126.925 121.223 -0.131 0.000 2.325 51 L HA 0.684 5.024 4.340 0.000 0.000 0.278 51 L C -0.961 175.813 176.870 -0.159 0.000 1.023 51 L CA -0.637 54.126 54.840 -0.128 0.000 0.811 51 L CB 1.667 43.669 42.059 -0.094 0.000 1.249 51 L HN 0.398 nan 8.230 nan 0.000 0.431 52 L N 2.452 123.575 121.223 -0.166 0.000 2.362 52 L HA 0.896 5.237 4.340 0.000 0.000 0.271 52 L C -0.285 176.434 176.870 -0.252 0.000 1.002 52 L CA -0.251 54.487 54.840 -0.171 0.000 0.818 52 L CB 2.012 43.999 42.059 -0.119 0.000 1.298 52 L HN 0.701 nan 8.230 nan 0.000 0.420 53 A N 1.028 123.651 122.820 -0.327 0.000 2.486 53 A HA 0.989 5.309 4.320 0.000 0.000 0.300 53 A C -0.505 176.792 177.584 -0.478 0.000 1.048 53 A CA -0.020 51.588 52.037 -0.716 0.000 0.696 53 A CB 1.824 20.124 19.000 -1.166 0.000 1.278 53 A HN 0.849 nan 8.150 nan 0.000 0.405 54 G N 0.931 109.422 108.800 -0.516 0.000 2.601 54 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 54 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 54 G C -1.773 173.139 174.900 0.021 0.000 1.456 54 G CA -0.803 44.194 45.100 -0.170 0.000 0.804 54 G HN 0.675 nan 8.290 nan 0.000 0.499 55 N N -0.190 118.579 118.700 0.115 0.000 2.430 55 N HA 0.591 5.331 4.740 0.000 0.000 0.298 55 N C 1.044 176.613 175.510 0.098 0.000 1.130 55 N CA 0.457 53.609 53.050 0.170 0.000 0.894 55 N CB 2.034 40.655 38.487 0.224 0.000 1.209 55 N HN 1.324 nan 8.380 nan 0.000 0.503 56 G N 1.361 110.219 108.800 0.097 0.000 2.660 56 G HA2 -0.409 3.551 3.960 0.000 0.000 0.321 56 G HA3 -0.409 3.551 3.960 0.000 0.000 0.321 56 G C 1.094 176.011 174.900 0.028 0.000 1.246 56 G CA 0.760 45.897 45.100 0.062 0.000 1.000 56 G HN 0.707 nan 8.290 nan 0.000 0.550 57 G N -0.609 108.203 108.800 0.021 0.000 2.469 57 G HA2 -0.033 3.928 3.960 0.000 0.000 0.219 57 G HA3 -0.033 3.928 3.960 0.000 0.000 0.219 57 G C 2.089 176.958 174.900 -0.052 0.000 1.150 57 G CA 2.251 47.348 45.100 -0.004 0.000 0.763 57 G HN 1.372 nan 8.290 nan 0.000 0.561 58 S N 0.927 116.593 115.700 -0.056 0.000 2.515 58 S HA 0.201 4.672 4.470 0.000 0.000 0.231 58 S C 2.549 176.996 174.600 -0.254 0.000 0.987 58 S CA 0.798 58.883 58.200 -0.192 0.000 0.936 58 S CB -0.024 63.131 63.200 -0.076 0.000 0.766 58 S HN 0.607 nan 8.310 nan 0.000 0.528 59 A N 1.865 124.622 122.820 -0.106 0.000 1.897 59 A HA 0.258 4.578 4.320 0.000 0.000 0.215 59 A C 2.374 179.901 177.584 -0.095 0.000 1.181 59 A CA 1.332 53.322 52.037 -0.078 0.000 0.620 59 A CB -1.051 17.962 19.000 0.020 0.000 0.821 59 A HN 0.502 nan 8.150 nan 0.000 0.443 60 A N 0.630 123.409 122.820 -0.070 0.000 1.883 60 A HA -0.219 4.101 4.320 0.000 0.000 0.217 60 A C 1.720 179.268 177.584 -0.060 0.000 1.186 60 A CA 1.980 53.993 52.037 -0.039 0.000 0.624 60 A CB -0.691 18.307 19.000 -0.004 0.000 0.822 60 A HN 0.469 nan 8.150 nan 0.000 0.444 61 D N 0.263 120.557 120.400 -0.177 0.000 2.144 61 D HA -0.066 4.574 4.640 0.000 0.000 0.199 61 D C 2.169 178.264 176.300 -0.341 0.000 0.984 61 D CA 1.464 55.293 54.000 -0.286 0.000 0.834 61 D CB -0.592 39.900 40.800 -0.514 0.000 0.955 61 D HN 0.450 nan 8.370 nan 0.000 0.465 62 A N 1.324 123.882 122.820 -0.436 0.000 1.883 62 A HA -0.279 4.041 4.320 0.000 0.000 0.217 62 A C 2.182 179.693 177.584 -0.122 0.000 1.186 62 A CA 2.341 54.198 52.037 -0.299 0.000 0.624 62 A CB -0.807 18.041 19.000 -0.253 0.000 0.822 62 A HN 0.461 nan 8.150 nan 0.000 0.444 63 Q N -1.816 117.942 119.800 -0.071 0.000 2.269 63 Q HA -0.122 4.219 4.340 0.000 0.000 0.201 63 Q C 1.847 177.871 176.000 0.040 0.000 0.946 63 Q CA 1.321 57.113 55.803 -0.018 0.000 0.877 63 Q CB -0.657 28.071 28.738 -0.017 0.000 0.963 63 Q HN 0.837 nan 8.270 nan 0.000 0.472 64 H N 0.873 119.917 119.070 -0.044 0.000 2.265 64 H HA -0.164 4.393 4.556 0.000 0.000 0.295 64 H C 1.767 177.133 175.328 0.063 0.000 1.084 64 H CA 2.303 58.358 56.048 0.011 0.000 1.261 64 H CB 0.176 29.930 29.762 -0.014 0.000 1.360 64 H HN 0.225 nan 8.280 nan 0.000 0.487 65 I N 0.807 121.520 120.570 0.238 0.000 2.179 65 I HA -0.220 3.950 4.170 0.000 0.000 0.242 65 I C 2.862 179.101 176.117 0.204 0.000 1.088 65 I CA 1.303 62.730 61.300 0.211 0.000 1.357 65 I CB -1.856 36.188 38.000 0.073 0.000 1.051 65 I HN 0.448 nan 8.210 nan 0.000 0.409 66 A N 1.214 124.069 122.820 0.058 0.000 1.927 66 A HA -0.214 4.106 4.320 0.000 0.000 0.220 66 A C 2.525 180.189 177.584 0.134 0.000 1.185 66 A CA 2.311 54.371 52.037 0.038 0.000 0.639 66 A CB -1.480 17.509 19.000 -0.019 0.000 0.820 66 A HN 0.461 nan 8.150 nan 0.000 0.451 67 G N -0.904 107.965 108.800 0.115 0.000 2.422 67 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 67 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 67 G C 1.427 176.414 174.900 0.146 0.000 1.146 67 G CA 1.017 46.175 45.100 0.096 0.000 0.769 67 G HN 0.681 nan 8.290 nan 0.000 0.547 68 E N -0.674 119.663 120.200 0.228 0.000 2.285 68 E HA 0.076 4.426 4.350 0.000 0.000 0.194 68 E C 1.969 178.688 176.600 0.197 0.000 0.997 68 E CA 0.002 56.550 56.400 0.247 0.000 0.845 68 E CB -0.103 29.820 29.700 0.372 0.000 0.782 68 E HN 0.530 nan 8.360 nan 0.000 0.491 69 F N -0.063 119.925 119.950 0.062 0.000 2.163 69 F HA -0.175 4.352 4.527 0.000 0.000 0.297 69 F C 2.159 177.989 175.800 0.049 0.000 1.094 69 F CA 0.739 58.767 58.000 0.047 0.000 1.290 69 F CB 0.123 39.142 39.000 0.031 0.000 1.017 69 F HN -0.114 nan 8.300 nan 0.000 0.483 70 V N -2.055 117.995 119.914 0.226 0.000 2.446 70 V HA -0.153 3.967 4.120 0.000 0.000 0.244 70 V C 1.986 178.120 176.094 0.067 0.000 1.039 70 V CA 1.545 63.923 62.300 0.131 0.000 1.045 70 V CB -0.102 31.780 31.823 0.099 0.000 0.681 70 V HN 0.231 nan 8.190 nan 0.000 0.459 71 S N -0.165 115.570 115.700 0.058 0.000 2.349 71 S HA 0.229 4.699 4.470 0.000 0.000 0.167 71 S C 0.736 175.331 174.600 -0.008 0.000 1.027 71 S CA 0.298 58.509 58.200 0.018 0.000 1.284 71 S CB 0.176 63.387 63.200 0.019 0.000 0.774 71 S HN 0.699 nan 8.310 nan 0.000 0.448 72 R N -1.501 119.001 120.500 0.003 0.000 2.692 72 R HA 0.430 4.770 4.340 0.000 0.000 0.269 72 R C -0.334 175.997 176.300 0.052 0.000 1.030 72 R CA -0.664 55.417 56.100 -0.031 0.000 0.882 72 R CB 0.364 30.612 30.300 -0.085 0.000 1.250 72 R HN 0.449 nan 8.270 nan 0.000 0.465 73 F N 0.948 120.803 119.950 -0.158 0.000 2.485 73 F HA 0.457 4.984 4.527 0.000 0.000 0.274 73 F C 1.510 177.252 175.800 -0.095 0.000 0.963 73 F CA 0.857 58.791 58.000 -0.110 0.000 1.169 73 F CB 0.533 39.464 39.000 -0.115 0.000 1.145 73 F HN 0.680 nan 8.300 nan 0.000 0.682 74 A N -0.787 121.947 122.820 -0.144 0.000 2.192 74 A HA 0.335 4.655 4.320 0.000 0.000 0.208 74 A C -0.426 177.224 177.584 0.110 0.000 1.220 74 A CA 0.275 52.249 52.037 -0.105 0.000 0.900 74 A CB -0.352 18.732 19.000 0.140 0.000 0.937 74 A HN 0.474 nan 8.150 nan 0.000 0.487 75 F N -2.831 117.126 119.950 0.012 0.000 2.713 75 F HA 0.659 5.186 4.527 0.000 0.000 0.311 75 F C -1.776 174.014 175.800 -0.016 0.000 1.141 75 F CA -1.768 56.231 58.000 -0.002 0.000 0.939 75 F CB 0.135 39.147 39.000 0.019 0.000 1.325 75 F HN -0.229 nan 8.300 nan 0.000 0.453 76 D N 1.570 122.081 120.400 0.186 0.000 2.383 76 D HA 0.528 5.169 4.640 0.000 0.000 0.252 76 D C -0.276 176.042 176.300 0.031 0.000 1.166 76 D CA 0.513 54.538 54.000 0.042 0.000 0.879 76 D CB 0.708 41.531 40.800 0.040 0.000 1.164 76 D HN 0.736 nan 8.370 nan 0.000 0.462 77 R N 1.161 121.553 120.500 -0.180 0.000 2.756 77 R HA 0.625 4.965 4.340 0.000 0.000 0.273 77 R C -2.965 173.041 176.300 -0.490 0.000 1.030 77 R CA -1.363 54.501 56.100 -0.393 0.000 0.887 77 R CB -1.203 28.732 30.300 -0.609 0.000 1.274 77 R HN 0.077 nan 8.270 nan 0.000 0.461 78 P HA 0.275 nan 4.420 nan 0.000 0.272 78 P C -0.181 176.963 177.300 -0.260 0.000 1.230 78 P CA -0.154 62.696 63.100 -0.417 0.000 0.788 78 P CB 0.385 31.890 31.700 -0.325 0.000 0.949 79 G N 0.934 109.696 108.800 -0.062 0.000 2.441 79 G HA2 0.373 4.333 3.960 0.000 0.000 0.243 79 G HA3 0.373 4.333 3.960 0.000 0.000 0.243 79 G C -0.583 174.409 174.900 0.152 0.000 1.281 79 G CA -0.446 44.676 45.100 0.037 0.000 0.854 79 G HN 0.362 nan 8.290 nan 0.000 0.560 80 L N 2.490 123.833 121.223 0.200 0.000 2.344 80 L HA 0.355 4.695 4.340 0.000 0.000 0.272 80 L C -1.929 175.085 176.870 0.241 0.000 1.035 80 L CA -2.036 52.960 54.840 0.259 0.000 0.807 80 L CB 2.399 44.619 42.059 0.268 0.000 1.237 80 L HN 0.321 nan 8.230 nan 0.000 0.442 81 P HA 0.242 nan 4.420 nan 0.000 0.256 81 P C -1.210 176.136 177.300 0.076 0.000 1.689 81 P CA -0.050 63.122 63.100 0.120 0.000 1.124 81 P CB 0.593 32.343 31.700 0.085 0.000 1.766 82 A N 2.619 125.466 122.820 0.045 0.000 2.386 82 A HA 0.711 5.031 4.320 0.000 0.000 0.311 82 A C -1.009 176.534 177.584 -0.069 0.000 1.068 82 A CA -0.693 51.281 52.037 -0.106 0.000 0.743 82 A CB 1.591 20.412 19.000 -0.299 0.000 1.258 82 A HN 0.199 nan 8.150 nan 0.000 0.429 83 V N 1.536 121.392 119.914 -0.096 0.000 2.525 83 V HA 0.631 4.751 4.120 0.000 0.000 0.299 83 V C 0.446 176.492 176.094 -0.080 0.000 1.034 83 V CA -0.483 61.780 62.300 -0.062 0.000 0.863 83 V CB 1.357 33.156 31.823 -0.039 0.000 0.999 83 V HN 1.303 nan 8.190 nan 0.000 0.423 84 A N 5.033 127.814 122.820 -0.064 0.000 2.409 84 A HA 0.642 4.963 4.320 0.000 0.000 0.262 84 A C 0.521 178.083 177.584 -0.036 0.000 1.113 84 A CA -0.246 51.750 52.037 -0.069 0.000 0.790 84 A CB 0.210 19.177 19.000 -0.056 0.000 1.046 84 A HN 0.928 nan 8.150 nan 0.000 0.496 85 L N 2.586 123.785 121.223 -0.040 0.000 2.653 85 L HA 0.083 4.423 4.340 0.000 0.000 0.232 85 L C 1.411 178.390 176.870 0.181 0.000 1.169 85 L CA 0.756 55.631 54.840 0.059 0.000 0.951 85 L CB -0.451 41.660 42.059 0.087 0.000 1.181 85 L HN 0.928 nan 8.230 nan 0.000 0.460 86 T N -6.280 108.333 114.554 0.098 0.000 3.132 86 T HA 0.053 4.403 4.350 0.000 0.000 0.274 86 T C 1.320 176.062 174.700 0.069 0.000 1.011 86 T CA 0.377 62.563 62.100 0.142 0.000 0.899 86 T CB 0.116 69.026 68.868 0.070 0.000 1.089 86 T HN 0.275 nan 8.240 nan 0.000 0.543 87 T N -2.361 112.218 114.554 0.042 0.000 3.018 87 T HA 0.161 4.511 4.350 0.000 0.000 0.246 87 T C 0.572 175.283 174.700 0.017 0.000 1.026 87 T CA 0.089 62.202 62.100 0.022 0.000 1.081 87 T CB -0.166 68.708 68.868 0.010 0.000 0.970 87 T HN 0.236 nan 8.240 nan 0.000 0.475 88 D N 3.205 123.614 120.400 0.016 0.000 2.374 88 D HA 0.154 4.794 4.640 0.000 0.000 0.240 88 D C 1.435 177.735 176.300 0.001 0.000 1.229 88 D CA 0.179 54.184 54.000 0.007 0.000 0.895 88 D CB 1.475 42.277 40.800 0.004 0.000 1.046 88 D HN 0.426 nan 8.370 nan 0.000 0.498 89 T N 0.043 114.598 114.554 0.003 0.000 3.035 89 T HA -0.068 4.282 4.350 0.000 0.000 0.268 89 T C 1.770 176.468 174.700 -0.004 0.000 1.109 89 T CA 0.552 62.652 62.100 -0.000 0.000 1.119 89 T CB 0.124 68.996 68.868 0.006 0.000 0.900 89 T HN 0.132 nan 8.240 nan 0.000 0.503 90 S N 1.156 116.854 115.700 -0.002 0.000 2.371 90 S HA 0.175 4.645 4.470 0.000 0.000 0.224 90 S C 1.909 176.506 174.600 -0.006 0.000 1.029 90 S CA 0.760 58.958 58.200 -0.002 0.000 0.978 90 S CB -0.358 62.843 63.200 0.001 0.000 0.833 90 S HN 0.494 nan 8.310 nan 0.000 0.466 91 I N 1.661 122.224 120.570 -0.010 0.000 2.142 91 I HA -0.210 3.960 4.170 0.000 0.000 0.240 91 I C 2.067 178.157 176.117 -0.045 0.000 1.078 91 I CA 1.218 62.506 61.300 -0.020 0.000 1.343 91 I CB -0.568 37.421 38.000 -0.019 0.000 1.046 91 I HN 0.247 nan 8.210 nan 0.000 0.405 92 L N 0.393 121.580 121.223 -0.059 0.000 1.989 92 L HA -0.216 4.124 4.340 0.000 0.000 0.211 92 L C 2.831 179.654 176.870 -0.079 0.000 1.071 92 L CA 2.176 56.950 54.840 -0.111 0.000 0.749 92 L CB -1.384 40.616 42.059 -0.099 0.000 0.890 92 L HN 0.417 nan 8.230 nan 0.000 0.431 93 T N -2.641 111.894 114.554 -0.031 0.000 2.951 93 T HA 0.012 4.362 4.350 0.000 0.000 0.268 93 T C 1.907 176.605 174.700 -0.003 0.000 1.073 93 T CA 0.755 62.851 62.100 -0.006 0.000 1.134 93 T CB -0.212 68.659 68.868 0.005 0.000 0.884 93 T HN 0.307 nan 8.240 nan 0.000 0.479 94 A N 1.824 124.642 122.820 -0.004 0.000 1.873 94 A HA 0.190 4.511 4.320 0.000 0.000 0.215 94 A C 2.356 179.960 177.584 0.033 0.000 1.186 94 A CA 1.144 53.187 52.037 0.011 0.000 0.616 94 A CB -0.772 18.240 19.000 0.019 0.000 0.823 94 A HN 0.557 nan 8.150 nan 0.000 0.442 95 I N -0.123 120.465 120.570 0.029 0.000 2.361 95 I HA -0.192 3.979 4.170 0.000 0.000 0.251 95 I C 2.650 178.793 176.117 0.043 0.000 1.133 95 I CA 0.882 62.225 61.300 0.073 0.000 1.413 95 I CB -0.694 37.284 38.000 -0.037 0.000 1.073 95 I HN 0.410 nan 8.210 nan 0.000 0.424 96 G N 1.261 110.057 108.800 -0.006 0.000 2.545 96 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 96 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 96 G C 1.387 176.308 174.900 0.035 0.000 1.218 96 G CA 1.231 46.350 45.100 0.032 0.000 0.787 96 G HN 0.306 nan 8.290 nan 0.000 0.571 97 N N 1.079 119.785 118.700 0.010 0.000 2.106 97 N HA -0.031 4.710 4.740 0.000 0.000 0.188 97 N C 1.819 177.287 175.510 -0.071 0.000 1.029 97 N CA 1.397 54.435 53.050 -0.020 0.000 0.848 97 N CB -0.271 38.200 38.487 -0.025 0.000 1.007 97 N HN 0.226 nan 8.380 nan 0.000 0.423 98 D N -1.161 119.177 120.400 -0.103 0.000 2.149 98 D HA -0.070 4.570 4.640 0.000 0.000 0.201 98 D C 0.771 176.742 176.300 -0.548 0.000 0.972 98 D CA 1.222 55.021 54.000 -0.335 0.000 0.835 98 D CB -0.038 40.556 40.800 -0.345 0.000 0.966 98 D HN 0.434 nan 8.370 nan 0.000 0.476 99 Y N -0.994 119.293 120.300 -0.022 0.000 2.610 99 Y HA 0.422 4.972 4.550 0.000 0.000 0.254 99 Y C 0.914 176.804 175.900 -0.016 0.000 1.110 99 Y CA 0.001 58.088 58.100 -0.021 0.000 1.238 99 Y CB 1.389 39.830 38.460 -0.032 0.000 1.322 99 Y HN -0.027 nan 8.280 nan 0.000 0.547 100 G N -0.039 108.823 108.800 0.103 0.000 2.697 100 G HA2 -0.291 3.669 3.960 0.000 0.000 0.686 100 G HA3 -0.291 3.669 3.960 0.000 0.000 0.686 100 G C -0.277 174.674 174.900 0.085 0.000 1.179 100 G CA -0.439 44.715 45.100 0.090 0.000 0.765 100 G HN 0.190 nan 8.290 nan 0.000 0.649 101 Y N 0.154 120.441 120.300 -0.022 0.000 2.483 101 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 101 Y C 2.422 178.277 175.900 -0.076 0.000 1.143 101 Y CA 2.469 60.535 58.100 -0.057 0.000 1.289 101 Y CB 0.285 38.717 38.460 -0.045 0.000 0.983 101 Y HN 0.759 nan 8.280 nan 0.000 0.556 102 E N -0.267 119.981 120.200 0.080 0.000 2.427 102 E HA -0.108 4.242 4.350 0.000 0.000 0.196 102 E C 1.369 177.931 176.600 -0.064 0.000 1.028 102 E CA 0.425 56.843 56.400 0.030 0.000 0.864 102 E CB 0.176 29.920 29.700 0.073 0.000 0.813 102 E HN 0.256 nan 8.360 nan 0.000 0.514 103 K N 0.301 120.642 120.400 -0.099 0.000 2.393 103 K HA 0.068 4.389 4.320 0.000 0.000 0.193 103 K C 1.883 178.345 176.600 -0.230 0.000 1.026 103 K CA -0.142 56.074 56.287 -0.117 0.000 1.064 103 K CB 0.114 32.576 32.500 -0.063 0.000 0.833 103 K HN 0.257 nan 8.250 nan 0.000 0.521 104 L N 0.022 120.992 121.223 -0.421 0.000 2.058 104 L HA -0.284 4.057 4.340 0.000 0.000 0.226 104 L C 1.744 178.249 176.870 -0.609 0.000 1.089 104 L CA 2.167 56.590 54.840 -0.696 0.000 0.799 104 L CB -0.259 41.026 42.059 -1.290 0.000 0.900 104 L HN 0.156 nan 8.230 nan 0.000 0.442 105 F N -2.063 117.791 119.950 -0.159 0.000 2.602 105 F HA -0.043 4.484 4.527 0.000 0.000 0.284 105 F C 2.692 178.412 175.800 -0.132 0.000 1.111 105 F CA 0.442 58.355 58.000 -0.145 0.000 1.405 105 F CB -0.295 38.607 39.000 -0.162 0.000 1.121 105 F HN 0.061 nan 8.300 nan 0.000 0.603 106 S N 0.910 116.625 115.700 0.026 0.000 2.400 106 S HA -0.249 4.222 4.470 0.000 0.000 0.232 106 S C 1.987 176.554 174.600 -0.056 0.000 1.025 106 S CA 1.223 59.412 58.200 -0.019 0.000 0.993 106 S CB -0.596 62.586 63.200 -0.029 0.000 0.808 106 S HN 0.376 nan 8.310 nan 0.000 0.478 107 R N 1.131 121.574 120.500 -0.097 0.000 2.073 107 R HA 0.005 4.345 4.340 0.000 0.000 0.229 107 R C 2.664 178.910 176.300 -0.091 0.000 1.120 107 R CA 1.385 57.402 56.100 -0.138 0.000 0.967 107 R CB -0.289 29.880 30.300 -0.219 0.000 0.862 107 R HN 0.574 nan 8.270 nan 0.000 0.436 108 Q N -0.291 119.477 119.800 -0.054 0.000 2.084 108 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 108 Q C 2.136 178.125 176.000 -0.019 0.000 0.978 108 Q CA 1.690 57.480 55.803 -0.022 0.000 0.844 108 Q CB 0.020 28.773 28.738 0.024 0.000 0.898 108 Q HN 0.211 nan 8.270 nan 0.000 0.426 109 V N 1.405 121.310 119.914 -0.015 0.000 2.343 109 V HA -0.274 3.846 4.120 0.000 0.000 0.247 109 V C 2.439 178.516 176.094 -0.028 0.000 1.051 109 V CA 1.931 64.218 62.300 -0.023 0.000 1.036 109 V CB -0.650 31.159 31.823 -0.024 0.000 0.654 109 V HN 0.435 nan 8.190 nan 0.000 0.451 110 Q N 0.290 120.066 119.800 -0.039 0.000 2.079 110 Q HA -0.180 4.161 4.340 0.000 0.000 0.200 110 Q C 2.212 178.188 176.000 -0.040 0.000 0.974 110 Q CA 2.224 58.001 55.803 -0.043 0.000 0.840 110 Q CB -0.218 28.482 28.738 -0.063 0.000 0.898 110 Q HN 0.585 nan 8.270 nan 0.000 0.430 111 A N 0.935 123.728 122.820 -0.045 0.000 1.855 111 A HA -0.078 4.242 4.320 0.000 0.000 0.215 111 A C 2.226 179.796 177.584 -0.024 0.000 1.191 111 A CA 1.321 53.336 52.037 -0.036 0.000 0.613 111 A CB -0.606 18.370 19.000 -0.039 0.000 0.829 111 A HN 0.402 nan 8.150 nan 0.000 0.442 112 L N -0.651 120.559 121.223 -0.022 0.000 2.249 112 L HA 0.152 4.492 4.340 0.000 0.000 0.207 112 L C 1.697 178.557 176.870 -0.016 0.000 1.090 112 L CA 0.076 54.906 54.840 -0.016 0.000 0.802 112 L CB -0.696 41.353 42.059 -0.016 0.000 0.947 112 L HN 0.426 nan 8.230 nan 0.000 0.453 113 G N 0.714 109.503 108.800 -0.018 0.000 2.491 113 G HA2 0.158 4.118 3.960 0.000 0.000 0.242 113 G HA3 0.158 4.118 3.960 0.000 0.000 0.242 113 G C -0.430 174.464 174.900 -0.011 0.000 1.266 113 G CA -0.224 44.867 45.100 -0.015 0.000 0.844 113 G HN 0.144 nan 8.290 nan 0.000 0.571 114 N N -0.011 118.684 118.700 -0.008 0.000 2.265 114 N HA 0.179 4.919 4.740 0.000 0.000 0.300 114 N C -0.387 175.121 175.510 -0.002 0.000 1.148 114 N CA -0.718 52.330 53.050 -0.004 0.000 0.772 114 N CB 2.252 40.738 38.487 -0.003 0.000 1.434 114 N HN 0.756 nan 8.380 nan 0.000 0.481 115 E N -0.011 120.188 120.200 -0.001 0.000 2.568 115 E HA 0.078 4.428 4.350 0.000 0.000 0.262 115 E C 0.839 177.439 176.600 0.000 0.000 0.961 115 E CA 1.261 57.661 56.400 0.000 0.000 0.945 115 E CB 0.028 29.728 29.700 0.000 0.000 0.924 115 E HN 0.791 nan 8.360 nan 0.000 0.467 116 G N 3.834 112.635 108.800 0.001 0.000 2.241 116 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 116 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 116 G C 0.006 174.907 174.900 0.001 0.000 0.998 116 G CA 0.171 45.271 45.100 0.001 0.000 0.621 116 G HN 0.660 nan 8.290 nan 0.000 0.519 117 D N -0.028 120.372 120.400 -0.001 0.000 2.369 117 D HA 0.498 5.138 4.640 0.000 0.000 0.241 117 D C 0.595 176.893 176.300 -0.004 0.000 1.271 117 D CA 0.228 54.225 54.000 -0.005 0.000 0.942 117 D CB 1.346 42.140 40.800 -0.010 0.000 1.129 117 D HN 0.272 nan 8.370 nan 0.000 0.476 118 V N 1.122 121.028 119.914 -0.013 0.000 2.604 118 V HA 0.331 4.451 4.120 0.000 0.000 0.305 118 V C -0.478 175.600 176.094 -0.025 0.000 1.043 118 V CA -0.899 61.394 62.300 -0.011 0.000 0.888 118 V CB 1.859 33.674 31.823 -0.013 0.000 0.995 118 V HN 0.276 nan 8.190 nan 0.000 0.429 119 L N 6.150 127.375 121.223 0.003 0.000 2.305 119 L HA 0.644 4.984 4.340 0.000 0.000 0.284 119 L C -0.643 176.240 176.870 0.021 0.000 1.013 119 L CA 0.158 54.989 54.840 -0.014 0.000 0.819 119 L CB 1.120 43.179 42.059 0.001 0.000 1.227 119 L HN 0.545 nan 8.230 nan 0.000 0.417 120 I N 5.149 125.678 120.570 -0.070 0.000 2.312 120 I HA 0.511 4.682 4.170 0.000 0.000 0.290 120 I C 0.538 176.534 176.117 -0.202 0.000 1.008 120 I CA -0.389 60.850 61.300 -0.101 0.000 1.226 120 I CB 1.409 39.284 38.000 -0.209 0.000 1.371 120 I HN 0.787 nan 8.210 nan 0.000 0.468 121 G N 5.823 114.556 108.800 -0.111 0.000 2.470 121 G HA2 0.582 4.542 3.960 0.000 0.000 0.320 121 G HA3 0.582 4.542 3.960 0.000 0.000 0.320 121 G C -1.404 173.404 174.900 -0.154 0.000 1.245 121 G CA -0.313 44.652 45.100 -0.225 0.000 0.935 121 G HN 0.398 nan 8.290 nan 0.000 0.476 122 Y N 0.950 121.175 120.300 -0.125 0.000 2.342 122 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 122 Y C 0.698 176.621 175.900 0.038 0.000 1.067 122 Y CA -0.445 57.622 58.100 -0.054 0.000 1.128 122 Y CB 2.523 40.900 38.460 -0.139 0.000 1.200 122 Y HN 0.504 nan 8.280 nan 0.000 0.464 123 S N 0.795 116.659 115.700 0.274 0.000 2.652 123 S HA 0.146 4.616 4.470 0.000 0.000 0.273 123 S C 0.492 175.253 174.600 0.268 0.000 1.172 123 S CA -0.239 58.103 58.200 0.238 0.000 1.009 123 S CB 0.539 63.855 63.200 0.192 0.000 1.094 123 S HN 0.835 nan 8.310 nan 0.000 0.471 124 T N 1.293 115.995 114.554 0.246 0.000 2.951 124 T HA -0.059 4.291 4.350 0.000 0.000 0.268 124 T C 1.909 176.685 174.700 0.127 0.000 1.073 124 T CA 1.546 63.760 62.100 0.191 0.000 1.134 124 T CB -0.423 68.513 68.868 0.113 0.000 0.884 124 T HN 0.748 nan 8.240 nan 0.000 0.479 125 S N 0.628 116.399 115.700 0.118 0.000 2.470 125 S HA 0.380 4.850 4.470 0.000 0.000 0.225 125 S C 2.144 176.798 174.600 0.091 0.000 1.006 125 S CA 0.740 58.994 58.200 0.090 0.000 0.934 125 S CB -0.771 62.478 63.200 0.082 0.000 0.778 125 S HN 1.275 nan 8.310 nan 0.000 0.517 126 G N 1.319 110.187 108.800 0.114 0.000 2.179 126 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 126 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 126 G C 0.747 175.708 174.900 0.103 0.000 0.977 126 G CA 0.587 45.750 45.100 0.106 0.000 0.641 126 G HN 0.576 nan 8.290 nan 0.000 0.533 127 K N 0.020 120.481 120.400 0.102 0.000 2.402 127 K HA 0.267 4.587 4.320 0.000 0.000 0.203 127 K C 0.893 177.558 176.600 0.107 0.000 1.077 127 K CA 0.288 56.630 56.287 0.093 0.000 1.051 127 K CB 0.706 33.249 32.500 0.073 0.000 0.907 127 K HN 0.209 nan 8.250 nan 0.000 0.554 128 S N 3.658 119.432 115.700 0.124 0.000 2.998 128 S HA -0.019 4.451 4.470 0.000 0.000 0.348 128 S C -1.868 172.814 174.600 0.136 0.000 1.210 128 S CA -0.584 57.699 58.200 0.137 0.000 1.118 128 S CB 0.334 63.627 63.200 0.156 0.000 0.832 128 S HN 0.078 nan 8.310 nan 0.000 0.516 129 P HA -0.139 nan 4.420 nan 0.000 0.215 129 P C 1.344 178.712 177.300 0.112 0.000 1.153 129 P CA 0.989 64.157 63.100 0.114 0.000 0.853 129 P CB 0.021 31.786 31.700 0.108 0.000 0.788 130 N N -0.548 118.233 118.700 0.135 0.000 2.331 130 N HA -0.115 4.625 4.740 0.000 0.000 0.180 130 N C 1.453 177.065 175.510 0.169 0.000 1.019 130 N CA 1.280 54.400 53.050 0.117 0.000 0.881 130 N CB -1.315 37.185 38.487 0.022 0.000 0.972 130 N HN 0.080 nan 8.380 nan 0.000 0.435 131 I N 0.913 121.562 120.570 0.131 0.000 2.286 131 I HA -0.084 4.086 4.170 0.000 0.000 0.245 131 I C 2.248 178.297 176.117 -0.113 0.000 1.104 131 I CA 0.638 61.906 61.300 -0.054 0.000 1.397 131 I CB -0.928 37.058 38.000 -0.023 0.000 1.072 131 I HN 0.143 nan 8.210 nan 0.000 0.417 132 L N 0.738 122.015 121.223 0.090 0.000 2.056 132 L HA -0.140 4.200 4.340 0.000 0.000 0.207 132 L C 2.850 179.798 176.870 0.131 0.000 1.078 132 L CA 1.306 56.265 54.840 0.200 0.000 0.749 132 L CB -0.881 41.282 42.059 0.173 0.000 0.901 132 L HN 0.156 nan 8.230 nan 0.000 0.433 133 A N 0.406 123.270 122.820 0.073 0.000 1.940 133 A HA -0.220 4.100 4.320 0.000 0.000 0.219 133 A C 2.561 180.156 177.584 0.018 0.000 1.176 133 A CA 1.923 53.989 52.037 0.049 0.000 0.631 133 A CB -0.693 18.329 19.000 0.036 0.000 0.814 133 A HN 0.422 nan 8.150 nan 0.000 0.446 134 A N -1.100 121.693 122.820 -0.045 0.000 1.902 134 A HA 0.005 4.326 4.320 0.000 0.000 0.217 134 A C 1.904 179.425 177.584 -0.105 0.000 1.181 134 A CA 1.591 53.559 52.037 -0.115 0.000 0.623 134 A CB -0.728 18.137 19.000 -0.224 0.000 0.818 134 A HN 0.448 nan 8.150 nan 0.000 0.443 135 F N 0.042 119.998 119.950 0.010 0.000 2.134 135 F HA -0.111 4.416 4.527 0.000 0.000 0.299 135 F C 2.529 178.327 175.800 -0.003 0.000 1.097 135 F CA 1.449 59.445 58.000 -0.006 0.000 1.264 135 F CB -0.591 38.404 39.000 -0.008 0.000 1.001 135 F HN 0.135 nan 8.300 nan 0.000 0.479 136 R N -0.090 120.519 120.500 0.180 0.000 2.073 136 R HA -0.204 4.136 4.340 0.000 0.000 0.234 136 R C 2.112 178.450 176.300 0.064 0.000 1.134 136 R CA 1.716 57.876 56.100 0.101 0.000 0.952 136 R CB -0.552 29.793 30.300 0.074 0.000 0.850 136 R HN 0.181 nan 8.270 nan 0.000 0.433 137 E N 0.884 121.110 120.200 0.044 0.000 2.031 137 E HA -0.173 4.177 4.350 0.000 0.000 0.193 137 E C 1.871 178.486 176.600 0.025 0.000 0.994 137 E CA 1.692 58.104 56.400 0.019 0.000 0.800 137 E CB -0.230 29.468 29.700 -0.002 0.000 0.752 137 E HN 0.322 nan 8.360 nan 0.000 0.447 138 A N 1.063 123.906 122.820 0.039 0.000 1.873 138 A HA -0.312 4.008 4.320 0.000 0.000 0.218 138 A C 2.226 179.839 177.584 0.048 0.000 1.193 138 A CA 2.339 54.403 52.037 0.045 0.000 0.629 138 A CB -0.787 18.260 19.000 0.077 0.000 0.826 138 A HN 0.312 nan 8.150 nan 0.000 0.447 139 K N -0.469 119.971 120.400 0.066 0.000 2.097 139 K HA -0.050 4.270 4.320 0.000 0.000 0.206 139 K C 2.038 178.653 176.600 0.025 0.000 1.049 139 K CA 1.227 57.539 56.287 0.042 0.000 0.933 139 K CB -0.334 32.191 32.500 0.041 0.000 0.717 139 K HN 0.368 nan 8.250 nan 0.000 0.442 140 A N 1.152 123.987 122.820 0.024 0.000 2.067 140 A HA -0.108 4.212 4.320 0.000 0.000 0.219 140 A C 1.567 179.157 177.584 0.009 0.000 1.158 140 A CA 1.290 53.336 52.037 0.014 0.000 0.661 140 A CB -0.185 18.822 19.000 0.013 0.000 0.801 140 A HN 0.307 nan 8.150 nan 0.000 0.452 141 K N -1.333 119.072 120.400 0.009 0.000 2.444 141 K HA 0.228 4.548 4.320 0.000 0.000 0.193 141 K C 0.888 177.491 176.600 0.005 0.000 1.024 141 K CA 0.430 56.720 56.287 0.004 0.000 1.077 141 K CB 0.022 32.523 32.500 0.001 0.000 0.833 141 K HN 0.609 nan 8.250 nan 0.000 0.517 142 G N 1.963 110.767 108.800 0.007 0.000 2.160 142 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 142 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 142 G C -0.024 174.880 174.900 0.006 0.000 1.022 142 G CA 0.009 45.112 45.100 0.005 0.000 0.741 142 G HN 0.146 nan 8.290 nan 0.000 0.508 143 M N 0.728 120.335 119.600 0.012 0.000 2.409 143 M HA 0.419 4.900 4.480 0.000 0.000 0.329 143 M C 0.714 177.026 176.300 0.019 0.000 1.180 143 M CA -0.347 54.962 55.300 0.014 0.000 1.053 143 M CB 1.251 33.861 32.600 0.016 0.000 1.586 143 M HN 0.076 nan 8.290 nan 0.000 0.461 144 T N 1.297 115.860 114.554 0.014 0.000 2.884 144 T HA 0.198 4.548 4.350 0.000 0.000 0.298 144 T C -0.637 174.083 174.700 0.034 0.000 0.998 144 T CA -0.272 61.835 62.100 0.011 0.000 1.124 144 T CB 0.025 68.894 68.868 0.002 0.000 0.931 144 T HN 0.649 nan 8.240 nan 0.000 0.531 145 C N 4.126 123.438 119.300 0.020 0.000 2.281 145 C HA 0.602 5.062 4.460 0.000 0.000 0.323 145 C C 0.194 175.161 174.990 -0.038 0.000 1.270 145 C CA -0.869 58.183 59.018 0.057 0.000 1.559 145 C CB -0.267 27.474 27.740 0.003 0.000 2.239 145 C HN 0.654 nan 8.230 nan 0.000 0.488 146 V N 3.436 123.387 119.914 0.061 0.000 2.417 146 V HA 0.807 4.927 4.120 0.000 0.000 0.291 146 V C 0.597 176.740 176.094 0.081 0.000 1.024 146 V CA 0.003 62.308 62.300 0.008 0.000 0.861 146 V CB 1.766 33.616 31.823 0.045 0.000 0.985 146 V HN 1.036 nan 8.190 nan 0.000 0.436 147 G N 3.152 111.914 108.800 -0.063 0.000 2.452 147 G HA2 0.714 4.674 3.960 0.000 0.000 0.324 147 G HA3 0.714 4.674 3.960 0.000 0.000 0.324 147 G C -1.419 173.453 174.900 -0.048 0.000 1.214 147 G CA -0.416 44.694 45.100 0.018 0.000 0.947 147 G HN 0.463 nan 8.290 nan 0.000 0.478 148 F N 0.963 120.718 119.950 -0.325 0.000 2.460 148 F HA 0.603 5.130 4.527 0.000 0.000 0.341 148 F C 0.662 176.356 175.800 -0.177 0.000 1.130 148 F CA -0.413 57.314 58.000 -0.455 0.000 0.962 148 F CB 2.890 41.259 39.000 -1.052 0.000 1.171 148 F HN 0.570 nan 8.300 nan 0.000 0.436 149 T N 1.500 116.194 114.554 0.233 0.000 2.654 149 T HA 0.699 5.049 4.350 0.000 0.000 0.289 149 T C 0.139 175.023 174.700 0.307 0.000 1.062 149 T CA -0.217 62.078 62.100 0.325 0.000 1.041 149 T CB 1.284 70.244 68.868 0.154 0.000 1.417 149 T HN 0.629 nan 8.240 nan 0.000 0.510 150 G N 0.733 109.629 108.800 0.160 0.000 2.630 150 G HA2 0.318 4.278 3.960 0.000 0.000 0.223 150 G HA3 0.318 4.278 3.960 0.000 0.000 0.223 150 G C 0.496 175.424 174.900 0.046 0.000 1.434 150 G CA 0.141 45.283 45.100 0.071 0.000 1.057 150 G HN 0.751 nan 8.290 nan 0.000 0.570 151 N N -1.356 117.359 118.700 0.025 0.000 2.236 151 N HA 0.040 4.780 4.740 0.000 0.000 0.196 151 N C 1.505 177.024 175.510 0.015 0.000 1.114 151 N CA -0.040 53.018 53.050 0.014 0.000 0.859 151 N CB 0.273 38.763 38.487 0.006 0.000 0.982 151 N HN 0.397 nan 8.380 nan 0.000 0.493 152 R N -0.158 120.356 120.500 0.024 0.000 2.276 152 R HA 0.254 4.594 4.340 0.000 0.000 0.203 152 R C 0.719 177.032 176.300 0.021 0.000 1.017 152 R CA 0.610 56.724 56.100 0.023 0.000 1.010 152 R CB -0.132 30.186 30.300 0.031 0.000 0.900 152 R HN 0.363 nan 8.270 nan 0.000 0.469 153 G N -0.750 108.062 108.800 0.019 0.000 2.660 153 G HA2 0.175 4.135 3.960 0.000 0.000 0.247 153 G HA3 0.175 4.135 3.960 0.000 0.000 0.247 153 G C -0.002 174.910 174.900 0.020 0.000 1.328 153 G CA -0.705 44.403 45.100 0.013 0.000 0.884 153 G HN 0.654 nan 8.290 nan 0.000 0.531 154 G N -1.956 106.852 108.800 0.013 0.000 2.315 154 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 154 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 154 G C 0.354 175.259 174.900 0.009 0.000 1.289 154 G CA 0.608 45.720 45.100 0.020 0.000 0.996 154 G HN 1.198 nan 8.290 nan 0.000 0.487 155 E N -0.568 119.644 120.200 0.020 0.000 2.482 155 E HA 0.081 4.431 4.350 0.000 0.000 0.196 155 E C 2.426 179.016 176.600 -0.018 0.000 1.047 155 E CA 0.378 56.784 56.400 0.010 0.000 0.869 155 E CB -0.162 29.558 29.700 0.033 0.000 0.836 155 E HN 0.479 nan 8.360 nan 0.000 0.520 156 M N -0.363 119.224 119.600 -0.022 0.000 2.296 156 M HA -0.132 4.348 4.480 0.000 0.000 0.265 156 M C 1.989 178.193 176.300 -0.160 0.000 1.064 156 M CA 1.194 56.433 55.300 -0.102 0.000 1.109 156 M CB 0.015 32.586 32.600 -0.049 0.000 1.396 156 M HN 0.003 nan 8.290 nan 0.000 0.430 157 R N 0.402 120.844 120.500 -0.097 0.000 2.092 157 R HA -0.132 4.208 4.340 0.000 0.000 0.231 157 R C 2.076 178.315 176.300 -0.102 0.000 1.119 157 R CA 1.500 57.541 56.100 -0.097 0.000 0.970 157 R CB -0.297 29.967 30.300 -0.061 0.000 0.864 157 R HN 0.509 nan 8.270 nan 0.000 0.440 158 E N 0.861 121.011 120.200 -0.084 0.000 2.340 158 E HA -0.063 4.287 4.350 0.000 0.000 0.194 158 E C 1.917 178.461 176.600 -0.093 0.000 0.996 158 E CA 0.550 56.906 56.400 -0.073 0.000 0.869 158 E CB -0.063 29.611 29.700 -0.043 0.000 0.835 158 E HN 0.330 nan 8.360 nan 0.000 0.493 159 L N 0.861 122.008 121.223 -0.127 0.000 2.131 159 L HA 0.059 4.399 4.340 0.000 0.000 0.206 159 L C 1.170 177.866 176.870 -0.289 0.000 1.087 159 L CA 0.274 55.021 54.840 -0.155 0.000 0.767 159 L CB -0.093 41.898 42.059 -0.114 0.000 0.917 159 L HN 0.076 nan 8.230 nan 0.000 0.441 160 C N 0.661 119.713 119.300 -0.412 0.000 2.463 160 C HA 0.084 4.544 4.460 0.000 0.000 0.380 160 C C 1.629 176.477 174.990 -0.238 0.000 1.264 160 C CA -1.015 57.729 59.018 -0.456 0.000 2.161 160 C CB 0.891 28.298 27.740 -0.555 0.000 2.515 160 C HN 0.408 nan 8.230 nan 0.000 0.565 161 D N 0.971 121.265 120.400 -0.177 0.000 2.234 161 D HA 0.046 4.686 4.640 0.000 0.000 0.205 161 D C 0.043 176.275 176.300 -0.114 0.000 0.962 161 D CA 1.291 55.223 54.000 -0.113 0.000 0.855 161 D CB 0.310 41.065 40.800 -0.074 0.000 0.951 161 D HN 0.470 nan 8.370 nan 0.000 0.500 162 L N 0.658 121.798 121.223 -0.139 0.000 2.464 162 L HA 0.407 4.747 4.340 0.000 0.000 0.266 162 L C -1.365 175.398 176.870 -0.179 0.000 0.965 162 L CA -0.816 53.943 54.840 -0.135 0.000 0.833 162 L CB 2.919 44.914 42.059 -0.107 0.000 1.296 162 L HN -0.194 nan 8.230 nan 0.000 0.405 163 L N 4.138 125.252 121.223 -0.182 0.000 2.439 163 L HA 0.597 4.937 4.340 0.000 0.000 0.270 163 L C -1.487 175.250 176.870 -0.221 0.000 0.972 163 L CA -0.068 54.650 54.840 -0.203 0.000 0.836 163 L CB 1.857 43.817 42.059 -0.166 0.000 1.255 163 L HN 0.440 nan 8.230 nan 0.000 0.404 164 L N 4.840 125.871 121.223 -0.319 0.000 2.272 164 L HA 0.518 4.858 4.340 0.000 0.000 0.289 164 L C -0.349 176.415 176.870 -0.176 0.000 1.032 164 L CA -0.366 54.273 54.840 -0.335 0.000 0.810 164 L CB 1.392 43.042 42.059 -0.682 0.000 1.205 164 L HN 0.592 nan 8.230 nan 0.000 0.422 165 E N 3.439 123.584 120.200 -0.092 0.000 2.149 165 E HA 0.273 4.623 4.350 0.000 0.000 0.255 165 E C -0.887 175.716 176.600 0.005 0.000 0.888 165 E CA -0.617 55.774 56.400 -0.015 0.000 0.742 165 E CB 2.143 31.828 29.700 -0.024 0.000 1.164 165 E HN 0.251 nan 8.360 nan 0.000 0.422 166 V N 5.232 125.176 119.914 0.050 0.000 2.529 166 V HA 0.050 4.170 4.120 0.000 0.000 0.292 166 V C -1.608 174.488 176.094 0.003 0.000 1.028 166 V CA -1.131 61.183 62.300 0.024 0.000 1.074 166 V CB 0.377 32.199 31.823 -0.001 0.000 0.958 166 V HN 0.595 nan 8.190 nan 0.000 0.481 167 P HA 0.117 nan 4.420 nan 0.000 0.231 167 P C -0.239 177.056 177.300 -0.009 0.000 1.756 167 P CA 0.546 63.642 63.100 -0.006 0.000 0.990 167 P CB 0.409 32.104 31.700 -0.007 0.000 1.973 168 S N 0.110 115.804 115.700 -0.010 0.000 2.588 168 S HA 0.656 5.126 4.470 0.000 0.000 0.269 168 S C 0.014 174.611 174.600 -0.006 0.000 1.157 168 S CA -0.103 58.090 58.200 -0.012 0.000 0.824 168 S CB 1.136 64.321 63.200 -0.024 0.000 1.126 168 S HN 0.070 nan 8.310 nan 0.000 0.464 169 A N 1.150 123.969 122.820 -0.002 0.000 2.456 169 A HA 0.398 4.718 4.320 0.000 0.000 0.237 169 A C -0.080 177.509 177.584 0.007 0.000 1.217 169 A CA 0.084 52.125 52.037 0.007 0.000 0.962 169 A CB -0.029 18.977 19.000 0.010 0.000 1.079 169 A HN 0.652 nan 8.150 nan 0.000 0.536 170 D N -0.011 120.389 120.400 -0.001 0.000 2.317 170 D HA 0.370 5.010 4.640 0.000 0.000 0.234 170 D C 1.211 177.507 176.300 -0.006 0.000 1.112 170 D CA 0.332 54.334 54.000 0.003 0.000 0.840 170 D CB 1.215 42.017 40.800 0.002 0.000 1.078 170 D HN 0.058 nan 8.370 nan 0.000 0.486 171 T N 4.303 118.860 114.554 0.005 0.000 2.624 171 T HA -0.156 4.195 4.350 0.000 0.000 0.266 171 T C -1.063 173.628 174.700 -0.016 0.000 1.050 171 T CA 1.565 63.667 62.100 0.002 0.000 1.163 171 T CB -0.855 68.027 68.868 0.022 0.000 0.861 171 T HN 0.498 nan 8.240 nan 0.000 0.443 172 P HA -0.057 nan 4.420 nan 0.000 0.215 172 P C 1.566 178.845 177.300 -0.036 0.000 1.157 172 P CA 1.178 64.271 63.100 -0.011 0.000 0.868 172 P CB -0.030 31.673 31.700 0.006 0.000 0.788 173 K N -0.507 119.869 120.400 -0.039 0.000 2.097 173 K HA -0.008 4.312 4.320 0.000 0.000 0.205 173 K C 2.182 178.730 176.600 -0.086 0.000 1.050 173 K CA 1.049 57.306 56.287 -0.050 0.000 0.938 173 K CB -1.049 31.427 32.500 -0.039 0.000 0.718 173 K HN 0.263 nan 8.250 nan 0.000 0.442 174 I N 1.450 121.950 120.570 -0.117 0.000 2.226 174 I HA -0.306 3.864 4.170 0.000 0.000 0.245 174 I C 2.463 178.329 176.117 -0.419 0.000 1.100 174 I CA 1.277 62.430 61.300 -0.245 0.000 1.374 174 I CB -0.266 37.606 38.000 -0.213 0.000 1.057 174 I HN 0.218 nan 8.210 nan 0.000 0.413 175 Q N 0.635 120.295 119.800 -0.233 0.000 2.050 175 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 175 Q C 2.103 178.056 176.000 -0.078 0.000 0.980 175 Q CA 1.554 57.270 55.803 -0.144 0.000 0.840 175 Q CB -0.169 28.540 28.738 -0.048 0.000 0.898 175 Q HN 0.516 nan 8.270 nan 0.000 0.424 176 E N 0.154 120.315 120.200 -0.065 0.000 2.097 176 E HA -0.210 4.141 4.350 0.000 0.000 0.196 176 E C 2.036 178.628 176.600 -0.013 0.000 1.000 176 E CA 1.068 57.448 56.400 -0.034 0.000 0.804 176 E CB -0.304 29.381 29.700 -0.026 0.000 0.740 176 E HN 0.501 nan 8.360 nan 0.000 0.454 177 G N 0.145 108.927 108.800 -0.029 0.000 2.418 177 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 177 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 177 G C 1.072 176.074 174.900 0.169 0.000 1.158 177 G CA 0.984 46.104 45.100 0.033 0.000 0.771 177 G HN 0.360 nan 8.290 nan 0.000 0.545 178 H N -0.823 118.329 119.070 0.136 0.000 2.387 178 H HA -0.057 4.499 4.556 0.000 0.000 0.299 178 H C 2.457 177.846 175.328 0.101 0.000 1.099 178 H CA 0.791 56.997 56.048 0.264 0.000 1.315 178 H CB 0.094 30.041 29.762 0.307 0.000 1.380 178 H HN 0.285 nan 8.280 nan 0.000 0.513 179 L N 0.569 121.824 121.223 0.053 0.000 2.027 179 L HA -0.131 4.209 4.340 0.000 0.000 0.206 179 L C 2.259 178.963 176.870 -0.276 0.000 1.074 179 L CA 1.133 55.825 54.840 -0.247 0.000 0.745 179 L CB -0.538 41.345 42.059 -0.294 0.000 0.898 179 L HN 0.041 nan 8.230 nan 0.000 0.433 180 V N -0.219 119.664 119.914 -0.052 0.000 2.287 180 V HA -0.315 3.805 4.120 0.000 0.000 0.248 180 V C 2.540 178.697 176.094 0.105 0.000 1.053 180 V CA 2.142 64.474 62.300 0.053 0.000 1.027 180 V CB -0.547 31.324 31.823 0.081 0.000 0.646 180 V HN 0.439 nan 8.190 nan 0.000 0.447 181 L N -0.016 121.296 121.223 0.147 0.000 2.217 181 L HA 0.022 4.362 4.340 0.000 0.000 0.211 181 L C 2.598 179.610 176.870 0.237 0.000 1.107 181 L CA 1.288 56.240 54.840 0.186 0.000 0.783 181 L CB -1.074 41.098 42.059 0.188 0.000 0.919 181 L HN 0.461 nan 8.230 nan 0.000 0.442 182 G N -0.830 108.100 108.800 0.217 0.000 2.421 182 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 182 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 182 G C 1.236 176.186 174.900 0.083 0.000 1.171 182 G CA 0.705 45.881 45.100 0.126 0.000 0.775 182 G HN 0.412 nan 8.290 nan 0.000 0.543 183 H N 0.215 119.306 119.070 0.035 0.000 2.289 183 H HA -0.092 4.464 4.556 0.000 0.000 0.294 183 H C 2.665 177.889 175.328 -0.173 0.000 1.095 183 H CA 1.233 57.261 56.048 -0.034 0.000 1.256 183 H CB -0.059 29.821 29.762 0.197 0.000 1.359 183 H HN 0.292 nan 8.280 nan 0.000 0.487 184 I N 0.100 120.749 120.570 0.131 0.000 2.208 184 I HA -0.273 3.897 4.170 0.000 0.000 0.245 184 I C 2.362 178.475 176.117 -0.007 0.000 1.097 184 I CA 0.878 62.216 61.300 0.065 0.000 1.363 184 I CB -0.266 37.788 38.000 0.089 0.000 1.051 184 I HN 0.114 nan 8.210 nan 0.000 0.413 185 V N 0.210 120.146 119.914 0.036 0.000 2.332 185 V HA -0.372 3.748 4.120 0.000 0.000 0.248 185 V C 2.632 178.698 176.094 -0.046 0.000 1.055 185 V CA 2.071 64.403 62.300 0.053 0.000 1.038 185 V CB -0.563 31.362 31.823 0.169 0.000 0.651 185 V HN 0.656 nan 8.190 nan 0.000 0.450 186 C N 0.659 119.846 119.300 -0.188 0.000 2.436 186 C HA -0.072 4.388 4.460 0.000 0.000 0.277 186 C C 3.019 177.686 174.990 -0.537 0.000 1.241 186 C CA 0.981 59.713 59.018 -0.477 0.000 1.721 186 C CB -1.534 25.794 27.740 -0.686 0.000 2.043 186 C HN 0.644 nan 8.230 nan 0.000 0.472 187 G N 0.474 108.908 108.800 -0.610 0.000 2.491 187 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 187 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 187 G C 1.600 176.508 174.900 0.014 0.000 1.180 187 G CA 1.265 46.287 45.100 -0.130 0.000 0.774 187 G HN 0.599 nan 8.290 nan 0.000 0.562 188 L N -0.007 121.207 121.223 -0.015 0.000 2.046 188 L HA -0.108 4.232 4.340 0.000 0.000 0.208 188 L C 3.045 179.936 176.870 0.034 0.000 1.077 188 L CA 0.643 55.506 54.840 0.038 0.000 0.747 188 L CB -0.517 41.555 42.059 0.022 0.000 0.896 188 L HN 0.129 nan 8.230 nan 0.000 0.432 189 V N -0.233 119.649 119.914 -0.054 0.000 2.307 189 V HA -0.289 3.831 4.120 0.000 0.000 0.245 189 V C 2.455 178.476 176.094 -0.121 0.000 1.045 189 V CA 1.945 64.187 62.300 -0.097 0.000 1.024 189 V CB -0.474 31.249 31.823 -0.167 0.000 0.651 189 V HN 0.494 nan 8.190 nan 0.000 0.449 190 E N -0.410 119.701 120.200 -0.149 0.000 2.086 190 E HA -0.332 4.018 4.350 0.000 0.000 0.200 190 E C 2.334 179.033 176.600 0.165 0.000 1.012 190 E CA 1.926 58.300 56.400 -0.044 0.000 0.812 190 E CB -0.276 29.368 29.700 -0.093 0.000 0.743 190 E HN 0.743 nan 8.360 nan 0.000 0.453 191 H N -0.432 118.731 119.070 0.155 0.000 2.363 191 H HA -0.053 4.503 4.556 0.000 0.000 0.301 191 H C 2.267 177.670 175.328 0.124 0.000 1.074 191 H CA 1.595 57.792 56.048 0.248 0.000 1.354 191 H CB -0.021 29.859 29.762 0.196 0.000 1.397 191 H HN 0.194 nan 8.280 nan 0.000 0.516 192 S N -0.060 115.697 115.700 0.096 0.000 2.382 192 S HA -0.071 4.399 4.470 0.000 0.000 0.228 192 S C 2.283 176.812 174.600 -0.118 0.000 1.027 192 S CA 1.233 59.433 58.200 0.000 0.000 0.991 192 S CB -0.220 62.989 63.200 0.015 0.000 0.823 192 S HN 0.443 nan 8.310 nan 0.000 0.469 193 I N -1.025 119.420 120.570 -0.207 0.000 2.585 193 I HA 0.102 4.272 4.170 0.000 0.000 0.254 193 I C 0.940 176.765 176.117 -0.487 0.000 1.129 193 I CA 0.921 61.955 61.300 -0.444 0.000 1.455 193 I CB -0.004 37.552 38.000 -0.740 0.000 1.111 193 I HN 0.288 nan 8.210 nan 0.000 0.433 194 F N 0.271 120.250 119.950 0.048 0.000 2.729 194 F HA 0.348 4.875 4.527 0.000 0.000 0.315 194 F C 1.495 177.365 175.800 0.117 0.000 1.102 194 F CA -0.629 57.444 58.000 0.122 0.000 1.204 194 F CB 0.211 39.334 39.000 0.205 0.000 1.052 194 F HN -0.111 nan 8.300 nan 0.000 0.551 195 G N 0.000 108.824 108.800 0.041 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 195 G CA 0.000 44.920 45.100 -0.299 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925