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 3fi6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCAFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL KH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 Q N 1.416 121.211 119.800 -0.010 0.000 2.424 3 Q HA 0.469 4.808 4.340 -0.001 0.000 0.204 3 Q C 1.542 177.531 176.000 -0.018 0.000 0.933 3 Q CA 1.643 57.439 55.803 -0.012 0.000 0.929 3 Q CB -0.770 27.960 28.738 -0.013 0.000 1.037 3 Q HN 1.725 nan 8.270 nan 0.000 0.511 4 I N -5.093 115.462 120.570 -0.024 0.000 4.471 4 I HA 0.389 4.558 4.170 -0.001 0.000 0.326 4 I C 1.094 177.189 176.117 -0.037 0.000 1.300 4 I CA -0.456 60.822 61.300 -0.036 0.000 1.237 4 I CB 0.617 38.586 38.000 -0.053 0.000 1.195 4 I HN 0.074 nan 8.210 nan 0.000 0.427 5 R N 3.177 123.665 120.500 -0.021 0.000 2.484 5 R HA 0.152 4.491 4.340 -0.001 0.000 0.293 5 R C -0.485 175.825 176.300 0.017 0.000 1.023 5 R CA 0.492 56.592 56.100 0.000 0.000 1.037 5 R CB 0.351 30.677 30.300 0.043 0.000 0.951 5 R HN 0.533 nan 8.270 nan 0.000 0.418 6 Q N 3.796 123.611 119.800 0.025 0.000 2.281 6 Q HA 0.055 4.394 4.340 -0.001 0.000 0.263 6 Q C -0.929 175.109 176.000 0.063 0.000 0.989 6 Q CA -0.436 55.384 55.803 0.028 0.000 0.852 6 Q CB 1.236 29.971 28.738 -0.004 0.000 1.337 6 Q HN 0.935 nan 8.270 nan 0.000 0.418 7 N N 2.894 121.633 118.700 0.066 0.000 2.725 7 N HA -0.267 4.472 4.740 -0.001 0.000 0.249 7 N C -1.738 173.861 175.510 0.148 0.000 1.103 7 N CA 0.532 53.629 53.050 0.078 0.000 0.707 7 N CB -0.329 38.195 38.487 0.061 0.000 1.043 7 N HN 0.555 nan 8.380 nan 0.000 0.553 8 Y N 1.482 121.773 120.300 -0.015 0.000 2.686 8 Y HA 0.324 4.873 4.550 -0.001 0.000 0.331 8 Y C 0.131 176.017 175.900 -0.024 0.000 0.996 8 Y CA -0.557 57.531 58.100 -0.021 0.000 1.293 8 Y CB 0.362 38.806 38.460 -0.027 0.000 1.092 8 Y HN 0.189 nan 8.280 nan 0.000 0.524 9 S N 1.141 116.684 115.700 -0.260 0.000 2.584 9 S HA 0.047 4.516 4.470 -0.001 0.000 0.270 9 S C 1.359 175.763 174.600 -0.327 0.000 1.346 9 S CA 0.089 58.153 58.200 -0.226 0.000 1.018 9 S CB 1.142 64.245 63.200 -0.160 0.000 0.899 9 S HN 0.762 nan 8.310 nan 0.000 0.542 10 T N -0.619 113.822 114.554 -0.188 0.000 2.881 10 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 10 T C 1.213 175.810 174.700 -0.172 0.000 1.068 10 T CA 1.391 63.393 62.100 -0.163 0.000 1.131 10 T CB -0.637 68.177 68.868 -0.090 0.000 0.871 10 T HN 0.696 nan 8.240 nan 0.000 0.479 11 E N 0.934 121.039 120.200 -0.158 0.000 2.072 11 E HA 0.001 4.350 4.350 -0.001 0.000 0.191 11 E C 2.376 178.877 176.600 -0.165 0.000 0.985 11 E CA 0.842 57.165 56.400 -0.130 0.000 0.801 11 E CB -0.564 29.078 29.700 -0.096 0.000 0.750 11 E HN 0.337 nan 8.360 nan 0.000 0.452 12 V N 1.036 120.799 119.914 -0.250 0.000 2.358 12 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 12 V C 2.359 178.263 176.094 -0.318 0.000 1.047 12 V CA 2.005 64.136 62.300 -0.282 0.000 1.035 12 V CB -0.412 31.196 31.823 -0.358 0.000 0.658 12 V HN 0.321 nan 8.190 nan 0.000 0.452 13 E N 0.416 120.323 120.200 -0.487 0.000 2.070 13 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 13 E C 2.208 178.732 176.600 -0.126 0.000 1.004 13 E CA 1.738 57.972 56.400 -0.277 0.000 0.805 13 E CB -0.260 29.302 29.700 -0.231 0.000 0.744 13 E HN 0.557 nan 8.360 nan 0.000 0.451 14 A N 1.041 123.786 122.820 -0.126 0.000 1.902 14 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 14 A C 2.391 179.935 177.584 -0.066 0.000 1.181 14 A CA 1.919 53.906 52.037 -0.082 0.000 0.623 14 A CB -0.765 18.192 19.000 -0.071 0.000 0.818 14 A HN 0.443 nan 8.150 nan 0.000 0.443 15 A N -0.677 122.100 122.820 -0.071 0.000 1.930 15 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 15 A C 2.207 179.770 177.584 -0.035 0.000 1.175 15 A CA 1.617 53.627 52.037 -0.045 0.000 0.627 15 A CB -0.807 18.165 19.000 -0.047 0.000 0.815 15 A HN 0.357 nan 8.150 nan 0.000 0.443 16 V N 0.754 120.641 119.914 -0.044 0.000 2.295 16 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 16 V C 2.180 178.247 176.094 -0.044 0.000 1.049 16 V CA 2.351 64.633 62.300 -0.031 0.000 1.024 16 V CB -1.145 30.685 31.823 0.011 0.000 0.648 16 V HN 0.660 nan 8.190 nan 0.000 0.447 17 N N -0.354 118.308 118.700 -0.064 0.000 2.120 17 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 17 N C 2.030 177.512 175.510 -0.047 0.000 1.024 17 N CA 1.148 54.139 53.050 -0.099 0.000 0.852 17 N CB -0.168 38.243 38.487 -0.128 0.000 1.003 17 N HN 0.425 nan 8.380 nan 0.000 0.424 18 R N 0.312 120.799 120.500 -0.021 0.000 2.096 18 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 18 R C 1.992 178.322 176.300 0.051 0.000 1.127 18 R CA 0.762 56.870 56.100 0.014 0.000 0.968 18 R CB -0.401 29.904 30.300 0.009 0.000 0.861 18 R HN 0.189 nan 8.270 nan 0.000 0.440 19 L N 0.741 121.993 121.223 0.049 0.000 2.093 19 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 19 L C 2.095 179.074 176.870 0.182 0.000 1.085 19 L CA 1.422 56.330 54.840 0.113 0.000 0.755 19 L CB -0.269 41.816 42.059 0.045 0.000 0.904 19 L HN -0.095 nan 8.230 nan 0.000 0.435 20 V N -0.076 119.890 119.914 0.086 0.000 2.287 20 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 20 V C 2.374 178.587 176.094 0.197 0.000 1.053 20 V CA 2.071 64.444 62.300 0.123 0.000 1.027 20 V CB -0.899 30.953 31.823 0.048 0.000 0.646 20 V HN 0.607 nan 8.190 nan 0.000 0.447 21 N N -0.292 118.495 118.700 0.146 0.000 2.120 21 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 21 N C 1.647 177.251 175.510 0.156 0.000 1.024 21 N CA 1.277 54.418 53.050 0.152 0.000 0.852 21 N CB -0.207 38.345 38.487 0.107 0.000 1.003 21 N HN 0.318 nan 8.380 nan 0.000 0.424 22 L N -0.402 120.913 121.223 0.153 0.000 2.046 22 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 22 L C 1.552 178.491 176.870 0.115 0.000 1.077 22 L CA 1.597 56.507 54.840 0.116 0.000 0.747 22 L CB -0.800 41.318 42.059 0.098 0.000 0.896 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 Y N -0.863 119.493 120.300 0.093 0.000 2.181 23 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 23 Y C 2.367 178.345 175.900 0.130 0.000 1.146 23 Y CA 1.653 59.827 58.100 0.124 0.000 1.164 23 Y CB -0.382 38.167 38.460 0.149 0.000 0.982 23 Y HN 0.104 nan 8.280 nan 0.000 0.515 24 L N -0.771 120.622 121.223 0.283 0.000 2.083 24 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 24 L C 2.699 179.672 176.870 0.172 0.000 1.083 24 L CA 1.138 56.101 54.840 0.204 0.000 0.752 24 L CB -0.475 41.689 42.059 0.175 0.000 0.899 24 L HN 0.111 nan 8.230 nan 0.000 0.433 25 R N 0.519 121.112 120.500 0.155 0.000 2.096 25 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 25 R C 2.216 178.567 176.300 0.085 0.000 1.127 25 R CA 1.616 57.807 56.100 0.151 0.000 0.968 25 R CB -0.286 30.078 30.300 0.106 0.000 0.861 25 R HN 0.363 nan 8.270 nan 0.000 0.440 26 A N -0.266 122.560 122.820 0.011 0.000 1.898 26 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 26 A C 2.273 179.819 177.584 -0.065 0.000 1.181 26 A CA 1.818 53.773 52.037 -0.137 0.000 0.620 26 A CB -0.689 18.224 19.000 -0.146 0.000 0.819 26 A HN 0.421 nan 8.150 nan 0.000 0.442 27 S N -1.841 113.947 115.700 0.147 0.000 2.359 27 S HA -0.211 4.258 4.470 -0.001 0.000 0.224 27 S C 1.947 176.703 174.600 0.261 0.000 1.035 27 S CA 1.749 60.097 58.200 0.247 0.000 1.018 27 S CB -0.533 62.801 63.200 0.224 0.000 0.876 27 S HN 0.615 nan 8.310 nan 0.000 0.448 28 Y N 2.407 122.746 120.300 0.065 0.000 2.181 28 Y HA -0.071 4.478 4.550 -0.001 0.000 0.288 28 Y C 2.668 178.591 175.900 0.038 0.000 1.146 28 Y CA 1.814 59.954 58.100 0.067 0.000 1.164 28 Y CB -1.247 37.248 38.460 0.059 0.000 0.982 28 Y HN 0.280 nan 8.280 nan 0.000 0.515 29 T N -0.102 114.440 114.554 -0.019 0.000 2.684 29 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 29 T C 1.631 176.139 174.700 -0.321 0.000 1.036 29 T CA 1.964 63.925 62.100 -0.233 0.000 1.148 29 T CB -0.646 68.001 68.868 -0.369 0.000 0.863 29 T HN 0.307 nan 8.240 nan 0.000 0.436 30 Y N 0.859 121.093 120.300 -0.110 0.000 2.224 30 Y HA 0.038 4.587 4.550 -0.001 0.000 0.289 30 Y C 2.156 178.059 175.900 0.004 0.000 1.146 30 Y CA -0.159 57.872 58.100 -0.116 0.000 1.182 30 Y CB -0.960 37.503 38.460 0.005 0.000 0.983 30 Y HN 0.108 nan 8.280 nan 0.000 0.524 31 L N -0.793 120.589 121.223 0.265 0.000 2.012 31 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 31 L C 2.652 179.740 176.870 0.364 0.000 1.073 31 L CA 2.208 57.254 54.840 0.343 0.000 0.748 31 L CB -1.033 41.272 42.059 0.410 0.000 0.891 31 L HN 0.197 nan 8.230 nan 0.000 0.431 32 S N -1.083 114.748 115.700 0.217 0.000 2.368 32 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 32 S C 2.069 176.806 174.600 0.228 0.000 1.030 32 S CA 1.516 59.875 58.200 0.265 0.000 0.999 32 S CB -0.432 62.921 63.200 0.255 0.000 0.844 32 S HN 0.460 nan 8.310 nan 0.000 0.459 33 L N 0.876 121.975 121.223 -0.207 0.000 2.012 33 L HA -0.044 4.296 4.340 -0.001 0.000 0.210 33 L C 2.803 179.804 176.870 0.220 0.000 1.073 33 L CA 1.390 55.948 54.840 -0.470 0.000 0.748 33 L CB -1.006 40.360 42.059 -1.156 0.000 0.891 33 L HN 0.502 nan 8.230 nan 0.000 0.431 34 G N -0.672 108.281 108.800 0.255 0.000 2.433 34 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.216 34 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.216 34 G C 1.351 176.350 174.900 0.165 0.000 1.186 34 G CA 0.616 45.875 45.100 0.266 0.000 0.779 34 G HN 0.220 nan 8.290 nan 0.000 0.543 35 F N -0.527 119.579 119.950 0.260 0.000 2.234 35 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 35 F C 2.289 178.218 175.800 0.214 0.000 1.087 35 F CA 0.807 58.933 58.000 0.211 0.000 1.340 35 F CB -0.466 38.638 39.000 0.172 0.000 1.031 35 F HN 0.236 nan 8.300 nan 0.000 0.500 36 Y N -0.319 120.155 120.300 0.290 0.000 2.165 36 Y HA -0.276 4.273 4.550 -0.001 0.000 0.286 36 Y C 1.900 177.790 175.900 -0.016 0.000 1.155 36 Y CA 1.510 59.687 58.100 0.129 0.000 1.164 36 Y CB -0.903 37.656 38.460 0.165 0.000 0.978 36 Y HN 0.002 nan 8.280 nan 0.000 0.513 37 F N 0.231 120.262 119.950 0.135 0.000 2.546 37 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 37 F C 1.589 177.378 175.800 -0.017 0.000 1.120 37 F CA 1.293 59.308 58.000 0.025 0.000 1.456 37 F CB -0.132 38.993 39.000 0.207 0.000 1.088 37 F HN 0.079 nan 8.300 nan 0.000 0.572 38 D N -0.342 120.131 120.400 0.121 0.000 2.368 38 D HA 0.077 4.716 4.640 -0.001 0.000 0.218 38 D C 0.512 176.843 176.300 0.051 0.000 1.112 38 D CA 0.037 54.087 54.000 0.082 0.000 0.834 38 D CB 0.065 40.909 40.800 0.072 0.000 0.953 38 D HN 0.116 nan 8.370 nan 0.000 0.505 39 R N 1.480 121.963 120.500 -0.029 0.000 2.640 39 R HA -0.027 4.312 4.340 -0.001 0.000 0.270 39 R C 1.569 177.847 176.300 -0.038 0.000 1.024 39 R CA 0.211 56.281 56.100 -0.049 0.000 1.085 39 R CB 0.687 30.887 30.300 -0.168 0.000 0.963 39 R HN 0.174 nan 8.270 nan 0.000 0.426 40 D N 2.016 122.410 120.400 -0.009 0.000 2.218 40 D HA -0.188 4.451 4.640 -0.001 0.000 0.204 40 D C 0.389 176.681 176.300 -0.013 0.000 0.976 40 D CA 1.201 55.201 54.000 -0.000 0.000 0.853 40 D CB 0.019 40.825 40.800 0.010 0.000 0.939 40 D HN 0.617 nan 8.370 nan 0.000 0.481 41 D N 0.267 120.645 120.400 -0.037 0.000 2.325 41 D HA 0.010 4.649 4.640 -0.001 0.000 0.225 41 D C 1.544 177.805 176.300 -0.066 0.000 1.096 41 D CA -0.187 53.790 54.000 -0.038 0.000 0.844 41 D CB 0.614 41.397 40.800 -0.030 0.000 0.925 41 D HN 0.260 nan 8.370 nan 0.000 0.513 42 V N 0.110 119.962 119.914 -0.102 0.000 3.134 42 V HA 0.398 4.518 4.120 -0.001 0.000 0.222 42 V C 0.976 177.080 176.094 0.017 0.000 1.247 42 V CA 0.329 62.556 62.300 -0.123 0.000 1.281 42 V CB -0.543 31.011 31.823 -0.449 0.000 1.169 42 V HN 0.318 nan 8.190 nan 0.000 0.512 43 A N 0.941 123.775 122.820 0.024 0.000 2.578 43 A HA -0.194 4.125 4.320 -0.001 0.000 0.298 43 A C -0.175 177.488 177.584 0.132 0.000 1.472 43 A CA 0.818 52.899 52.037 0.074 0.000 0.734 43 A CB -2.023 17.010 19.000 0.055 0.000 1.091 43 A HN 0.483 nan 8.150 nan 0.000 0.426 44 L N 0.473 121.810 121.223 0.189 0.000 2.408 44 L HA 0.290 4.630 4.340 -0.001 0.000 0.257 44 L C 1.506 178.442 176.870 0.111 0.000 1.053 44 L CA -0.389 54.553 54.840 0.170 0.000 0.922 44 L CB 1.198 43.403 42.059 0.243 0.000 1.261 44 L HN 0.600 nan 8.230 nan 0.000 0.458 45 E N 2.125 122.359 120.200 0.056 0.000 2.110 45 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 45 E C 1.769 178.355 176.600 -0.024 0.000 0.988 45 E CA 1.619 58.032 56.400 0.022 0.000 0.804 45 E CB 0.401 30.105 29.700 0.006 0.000 0.745 45 E HN 0.804 nan 8.360 nan 0.000 0.458 46 G N 0.563 109.318 108.800 -0.074 0.000 2.432 46 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 46 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 46 G C 1.751 176.551 174.900 -0.166 0.000 1.135 46 G CA 0.983 46.000 45.100 -0.138 0.000 0.767 46 G HN 0.238 nan 8.290 nan 0.000 0.550 47 V N 0.377 120.184 119.914 -0.179 0.000 2.323 47 V HA -0.186 3.934 4.120 -0.001 0.000 0.244 47 V C 2.947 179.000 176.094 -0.069 0.000 1.041 47 V CA 1.458 63.579 62.300 -0.299 0.000 1.025 47 V CB -0.882 30.562 31.823 -0.631 0.000 0.656 47 V HN 0.584 nan 8.190 nan 0.000 0.451 48 C N 1.023 120.375 119.300 0.087 0.000 2.393 48 C HA -0.227 4.232 4.460 -0.001 0.000 0.276 48 C C 3.111 178.124 174.990 0.039 0.000 1.215 48 C CA 1.333 60.435 59.018 0.139 0.000 1.743 48 C CB -1.259 26.522 27.740 0.068 0.000 2.044 48 C HN 0.578 nan 8.230 nan 0.000 0.464 49 A N -0.715 122.095 122.820 -0.017 0.000 1.902 49 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 49 A C 2.061 179.612 177.584 -0.055 0.000 1.181 49 A CA 1.825 53.837 52.037 -0.042 0.000 0.623 49 A CB -1.136 17.835 19.000 -0.048 0.000 0.818 49 A HN 0.743 nan 8.150 nan 0.000 0.443 50 F N -0.236 119.555 119.950 -0.265 0.000 2.095 50 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 50 F C 1.811 177.382 175.800 -0.382 0.000 1.104 50 F CA 1.808 59.577 58.000 -0.385 0.000 1.232 50 F CB -0.393 38.243 39.000 -0.607 0.000 0.987 50 F HN 0.208 nan 8.300 nan 0.000 0.475 51 F N 0.326 120.208 119.950 -0.114 0.000 2.259 51 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 51 F C 2.619 178.298 175.800 -0.201 0.000 1.088 51 F CA 1.133 58.998 58.000 -0.226 0.000 1.358 51 F CB -0.931 38.088 39.000 0.032 0.000 1.040 51 F HN -0.079 nan 8.300 nan 0.000 0.505 52 R N 0.986 121.501 120.500 0.025 0.000 2.092 52 R HA -0.157 4.182 4.340 -0.001 0.000 0.231 52 R C 2.099 178.360 176.300 -0.065 0.000 1.119 52 R CA 1.377 57.475 56.100 -0.004 0.000 0.970 52 R CB -0.515 29.760 30.300 -0.042 0.000 0.864 52 R HN 0.229 nan 8.270 nan 0.000 0.440 53 E N 0.996 121.104 120.200 -0.153 0.000 2.077 53 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 53 E C 2.155 178.613 176.600 -0.237 0.000 0.989 53 E CA 1.039 57.331 56.400 -0.180 0.000 0.800 53 E CB -0.149 29.423 29.700 -0.214 0.000 0.746 53 E HN 0.397 nan 8.360 nan 0.000 0.452 54 L N 0.117 121.089 121.223 -0.418 0.000 2.093 54 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 54 L C 2.709 179.450 176.870 -0.215 0.000 1.085 54 L CA 0.933 55.450 54.840 -0.539 0.000 0.755 54 L CB -0.555 40.779 42.059 -1.209 0.000 0.904 54 L HN 0.087 nan 8.230 nan 0.000 0.435 55 A N 0.095 122.899 122.820 -0.025 0.000 1.883 55 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 55 A C 2.294 179.954 177.584 0.127 0.000 1.186 55 A CA 2.092 54.243 52.037 0.190 0.000 0.624 55 A CB -0.581 18.544 19.000 0.207 0.000 0.822 55 A HN 0.500 nan 8.150 nan 0.000 0.444 56 E N -0.173 120.058 120.200 0.052 0.000 2.051 56 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 56 E C 1.925 178.555 176.600 0.049 0.000 0.991 56 E CA 1.455 57.882 56.400 0.045 0.000 0.799 56 E CB -0.197 29.508 29.700 0.009 0.000 0.748 56 E HN 0.749 nan 8.360 nan 0.000 0.449 57 E N -0.002 120.206 120.200 0.014 0.000 2.110 57 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 57 E C 2.155 178.837 176.600 0.137 0.000 0.988 57 E CA 0.890 57.308 56.400 0.031 0.000 0.804 57 E CB 0.108 29.789 29.700 -0.031 0.000 0.745 57 E HN 0.090 nan 8.360 nan 0.000 0.458 58 K N 0.583 121.099 120.400 0.193 0.000 2.103 58 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 58 K C 2.053 178.859 176.600 0.343 0.000 1.052 58 K CA 0.700 57.190 56.287 0.338 0.000 0.945 58 K CB -0.284 32.403 32.500 0.312 0.000 0.722 58 K HN 0.038 nan 8.250 nan 0.000 0.443 59 R N 1.518 122.152 120.500 0.224 0.000 2.081 59 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 59 R C 1.968 178.359 176.300 0.150 0.000 1.131 59 R CA 1.554 57.761 56.100 0.178 0.000 0.960 59 R CB 0.049 30.425 30.300 0.127 0.000 0.856 59 R HN 0.263 nan 8.270 nan 0.000 0.436 60 E N -1.117 119.155 120.200 0.119 0.000 2.110 60 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 60 E C 1.888 178.533 176.600 0.074 0.000 0.988 60 E CA 1.105 57.548 56.400 0.072 0.000 0.804 60 E CB -0.190 29.527 29.700 0.028 0.000 0.745 60 E HN 0.563 nan 8.360 nan 0.000 0.458 61 G N 1.291 110.170 108.800 0.132 0.000 2.421 61 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.216 61 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.216 61 G C 1.711 176.651 174.900 0.067 0.000 1.171 61 G CA 0.946 46.121 45.100 0.125 0.000 0.775 61 G HN 0.358 nan 8.290 nan 0.000 0.543 62 A N 0.899 123.781 122.820 0.104 0.000 1.908 62 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 62 A C 2.176 179.833 177.584 0.122 0.000 1.181 62 A CA 2.056 54.156 52.037 0.104 0.000 0.627 62 A CB -0.452 18.678 19.000 0.217 0.000 0.818 62 A HN 0.473 nan 8.150 nan 0.000 0.445 63 E N -0.993 119.283 120.200 0.126 0.000 2.110 63 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 63 E C 2.288 178.955 176.600 0.113 0.000 0.988 63 E CA 1.157 57.624 56.400 0.112 0.000 0.804 63 E CB -0.147 29.603 29.700 0.084 0.000 0.745 63 E HN 0.612 nan 8.360 nan 0.000 0.458 64 R N 0.809 121.390 120.500 0.135 0.000 2.081 64 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 64 R C 2.282 178.782 176.300 0.333 0.000 1.131 64 R CA 1.004 57.226 56.100 0.203 0.000 0.960 64 R CB -0.171 30.224 30.300 0.158 0.000 0.856 64 R HN 0.136 nan 8.270 nan 0.000 0.436 65 L N 0.446 121.855 121.223 0.311 0.000 2.042 65 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 65 L C 2.387 179.291 176.870 0.057 0.000 1.076 65 L CA 1.258 56.202 54.840 0.173 0.000 0.749 65 L CB -0.370 41.667 42.059 -0.037 0.000 0.893 65 L HN 0.275 nan 8.230 nan 0.000 0.432 66 L N -0.336 120.924 121.223 0.063 0.000 2.056 66 L HA -0.227 4.112 4.340 -0.001 0.000 0.207 66 L C 2.708 179.585 176.870 0.011 0.000 1.078 66 L CA 1.287 56.149 54.840 0.037 0.000 0.749 66 L CB -0.457 41.669 42.059 0.111 0.000 0.901 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 K N 0.037 120.454 120.400 0.028 0.000 2.057 67 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 67 K C 2.294 178.847 176.600 -0.079 0.000 1.049 67 K CA 1.408 57.691 56.287 -0.005 0.000 0.931 67 K CB -0.102 32.409 32.500 0.019 0.000 0.714 67 K HN 0.132 nan 8.250 nan 0.000 0.440 68 M N 1.285 120.807 119.600 -0.129 0.000 2.108 68 M HA -0.228 4.252 4.480 -0.001 0.000 0.261 68 M C 2.150 178.255 176.300 -0.324 0.000 1.066 68 M CA 1.901 56.988 55.300 -0.355 0.000 1.107 68 M CB -0.495 31.609 32.600 -0.826 0.000 1.356 68 M HN 0.248 nan 8.290 nan 0.000 0.406 69 Q N 0.943 120.620 119.800 -0.206 0.000 2.030 69 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 69 Q C 1.639 177.533 176.000 -0.177 0.000 0.986 69 Q CA 2.466 58.175 55.803 -0.156 0.000 0.843 69 Q CB -0.353 28.352 28.738 -0.055 0.000 0.904 69 Q HN 0.529 nan 8.270 nan 0.000 0.420 70 N N -0.139 118.490 118.700 -0.119 0.000 2.120 70 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 70 N C 1.665 177.093 175.510 -0.137 0.000 1.024 70 N CA 1.495 54.486 53.050 -0.098 0.000 0.852 70 N CB -0.199 38.257 38.487 -0.051 0.000 1.003 70 N HN 0.449 nan 8.380 nan 0.000 0.424 71 Q N -0.015 119.687 119.800 -0.162 0.000 2.135 71 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 71 Q C 1.351 177.216 176.000 -0.226 0.000 0.981 71 Q CA 0.916 56.620 55.803 -0.165 0.000 0.856 71 Q CB 0.057 28.704 28.738 -0.153 0.000 0.902 71 Q HN 0.203 nan 8.270 nan 0.000 0.425 72 R N -0.745 119.535 120.500 -0.366 0.000 2.313 72 R HA 0.054 4.394 4.340 -0.001 0.000 0.199 72 R C 1.106 177.173 176.300 -0.387 0.000 0.958 72 R CA 0.823 56.611 56.100 -0.521 0.000 1.047 72 R CB 0.258 29.865 30.300 -1.155 0.000 0.955 72 R HN 0.461 nan 8.270 nan 0.000 0.481 73 G N 0.077 108.735 108.800 -0.237 0.000 2.141 73 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.242 73 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.242 73 G C 0.503 175.386 174.900 -0.028 0.000 0.982 73 G CA 0.118 45.155 45.100 -0.104 0.000 0.662 73 G HN 0.601 nan 8.290 nan 0.000 0.527 74 G N -0.944 107.835 108.800 -0.036 0.000 2.588 74 G HA2 0.608 4.567 3.960 -0.001 0.000 0.281 74 G HA3 0.608 4.567 3.960 -0.001 0.000 0.281 74 G C -0.175 174.749 174.900 0.041 0.000 1.236 74 G CA -0.689 44.496 45.100 0.142 0.000 0.969 74 G HN 0.313 nan 8.290 nan 0.000 0.504 75 R N -0.205 120.316 120.500 0.035 0.000 2.439 75 R HA 0.503 4.842 4.340 -0.001 0.000 0.310 75 R C -0.015 176.247 176.300 -0.062 0.000 0.955 75 R CA -0.749 55.344 56.100 -0.011 0.000 0.853 75 R CB 1.322 31.619 30.300 -0.005 0.000 1.171 75 R HN 0.655 nan 8.270 nan 0.000 0.449 76 A N 4.559 127.317 122.820 -0.104 0.000 2.520 76 A HA 0.343 4.662 4.320 -0.001 0.000 0.245 76 A C -0.135 177.253 177.584 -0.326 0.000 1.072 76 A CA 0.200 52.069 52.037 -0.280 0.000 0.761 76 A CB 0.203 19.022 19.000 -0.301 0.000 1.004 76 A HN 0.633 nan 8.150 nan 0.000 0.499 77 L N 2.516 123.471 121.223 -0.446 0.000 2.406 77 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 77 L C -1.274 175.344 176.870 -0.421 0.000 0.980 77 L CA -0.342 54.320 54.840 -0.297 0.000 0.831 77 L CB 1.725 43.707 42.059 -0.128 0.000 1.253 77 L HN 0.683 nan 8.230 nan 0.000 0.406 78 F N 1.725 121.685 119.950 0.016 0.000 2.422 78 F HA 0.545 5.071 4.527 -0.001 0.000 0.333 78 F C 0.453 176.263 175.800 0.016 0.000 1.095 78 F CA -0.463 57.547 58.000 0.018 0.000 1.038 78 F CB 1.498 40.506 39.000 0.013 0.000 1.156 78 F HN 0.364 nan 8.300 nan 0.000 0.483 79 Q N 0.712 120.633 119.800 0.203 0.000 2.495 79 Q HA 0.297 4.636 4.340 -0.001 0.000 0.283 79 Q C -1.095 174.975 176.000 0.117 0.000 1.097 79 Q CA -1.011 54.866 55.803 0.122 0.000 0.836 79 Q CB 1.384 30.170 28.738 0.080 0.000 1.426 79 Q HN 0.497 nan 8.270 nan 0.000 0.459 80 D N 0.973 121.421 120.400 0.081 0.000 2.478 80 D HA 0.049 4.688 4.640 -0.001 0.000 0.234 80 D C -0.223 176.125 176.300 0.079 0.000 1.154 80 D CA 0.615 54.655 54.000 0.067 0.000 0.874 80 D CB 0.508 41.342 40.800 0.055 0.000 1.198 80 D HN 0.210 nan 8.370 nan 0.000 0.455 81 L N 2.521 123.788 121.223 0.073 0.000 2.262 81 L HA 0.189 4.528 4.340 -0.001 0.000 0.288 81 L C 0.667 177.631 176.870 0.156 0.000 1.035 81 L CA -0.633 54.269 54.840 0.104 0.000 0.820 81 L CB 0.896 42.986 42.059 0.051 0.000 1.204 81 L HN 0.127 nan 8.230 nan 0.000 0.424 82 Q N 3.091 122.979 119.800 0.146 0.000 2.392 82 Q HA 0.097 4.436 4.340 -0.001 0.000 0.262 82 Q C -0.040 176.075 176.000 0.192 0.000 1.003 82 Q CA -0.075 55.807 55.803 0.132 0.000 0.888 82 Q CB 0.890 29.678 28.738 0.083 0.000 1.260 82 Q HN 0.444 nan 8.270 nan 0.000 0.435 83 K N 1.647 122.128 120.400 0.135 0.000 2.276 83 K HA 0.286 4.606 4.320 -0.001 0.000 0.259 83 K C -2.453 174.109 176.600 -0.064 0.000 1.001 83 K CA -1.437 54.861 56.287 0.019 0.000 0.927 83 K CB -0.157 32.334 32.500 -0.015 0.000 0.969 83 K HN 0.165 nan 8.250 nan 0.000 0.490 84 P HA -0.059 nan 4.420 nan 0.000 0.271 84 P C 0.306 177.589 177.300 -0.029 0.000 1.233 84 P CA -0.272 62.811 63.100 -0.029 0.000 0.789 84 P CB 0.791 32.538 31.700 0.079 0.000 0.951 85 S N -0.566 115.152 115.700 0.031 0.000 2.447 85 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 85 S C 0.614 175.041 174.600 -0.288 0.000 1.006 85 S CA 0.807 58.961 58.200 -0.077 0.000 0.957 85 S CB -0.347 62.852 63.200 -0.001 0.000 0.773 85 S HN 0.409 nan 8.310 nan 0.000 0.507 86 Q N 0.044 119.466 119.800 -0.631 0.000 2.451 86 Q HA 0.422 4.761 4.340 -0.001 0.000 0.281 86 Q C -0.641 174.795 176.000 -0.940 0.000 1.099 86 Q CA -0.584 54.639 55.803 -0.966 0.000 0.806 86 Q CB 1.839 29.644 28.738 -1.556 0.000 1.419 86 Q HN 0.139 nan 8.270 nan 0.000 0.427 87 D N 0.386 120.374 120.400 -0.686 0.000 2.338 87 D HA 0.068 4.707 4.640 -0.001 0.000 0.208 87 D C -0.417 175.559 176.300 -0.539 0.000 0.997 87 D CA 0.823 54.551 54.000 -0.453 0.000 0.880 87 D CB 1.046 41.696 40.800 -0.250 0.000 0.980 87 D HN 0.413 nan 8.370 nan 0.000 0.509 88 E N -0.792 118.957 120.200 -0.752 0.000 2.248 88 E HA 0.253 4.602 4.350 -0.001 0.000 0.267 88 E C -0.501 175.460 176.600 -1.065 0.000 0.877 88 E CA -0.558 55.390 56.400 -0.754 0.000 0.759 88 E CB 1.857 31.380 29.700 -0.294 0.000 1.182 88 E HN 0.033 nan 8.360 nan 0.000 0.418 89 W N 1.862 122.372 121.300 -1.316 0.000 3.005 89 W HA 0.302 4.961 4.660 -0.001 0.000 0.374 89 W C 1.086 177.369 176.519 -0.392 0.000 1.076 89 W CA 0.270 57.144 57.345 -0.785 0.000 1.794 89 W CB 0.945 29.972 29.460 -0.720 0.000 1.113 89 W HN 0.973 nan 8.180 nan 0.000 0.584 90 G N 1.147 109.862 108.800 -0.142 0.000 2.527 90 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.268 90 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.268 90 G C 0.364 175.440 174.900 0.294 0.000 1.175 90 G CA 0.411 45.580 45.100 0.114 0.000 0.962 90 G HN 0.243 nan 8.290 nan 0.000 0.560 91 T N -3.165 111.564 114.554 0.292 0.000 2.897 91 T HA 0.614 4.963 4.350 -0.001 0.000 0.278 91 T C 1.608 176.604 174.700 0.493 0.000 0.981 91 T CA 0.910 63.229 62.100 0.364 0.000 0.973 91 T CB 1.119 70.120 68.868 0.222 0.000 1.092 91 T HN 0.991 nan 8.240 nan 0.000 0.543 92 T N 2.382 117.203 114.554 0.444 0.000 2.665 92 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 92 T C -0.711 174.094 174.700 0.173 0.000 1.035 92 T CA 1.769 64.035 62.100 0.275 0.000 1.151 92 T CB -1.404 67.522 68.868 0.098 0.000 0.862 92 T HN 0.633 nan 8.240 nan 0.000 0.438 93 P HA -0.037 nan 4.420 nan 0.000 0.218 93 P C 0.908 178.281 177.300 0.122 0.000 1.149 93 P CA 1.100 64.231 63.100 0.052 0.000 0.817 93 P CB -0.092 31.613 31.700 0.009 0.000 0.785 94 D N 0.242 120.745 120.400 0.172 0.000 2.097 94 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 94 D C 2.108 178.551 176.300 0.239 0.000 0.989 94 D CA 1.730 55.840 54.000 0.183 0.000 0.827 94 D CB -0.738 40.174 40.800 0.187 0.000 0.966 94 D HN 0.108 nan 8.370 nan 0.000 0.456 95 A N 0.551 123.571 122.820 0.334 0.000 1.898 95 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 95 A C 2.148 179.927 177.584 0.325 0.000 1.181 95 A CA 1.452 53.692 52.037 0.338 0.000 0.620 95 A CB -0.452 18.889 19.000 0.569 0.000 0.819 95 A HN 0.113 nan 8.150 nan 0.000 0.442 96 M N 0.017 119.813 119.600 0.327 0.000 2.117 96 M HA -0.083 4.396 4.480 -0.001 0.000 0.262 96 M C 1.842 178.271 176.300 0.215 0.000 1.065 96 M CA 1.679 57.157 55.300 0.296 0.000 1.114 96 M CB -0.428 32.256 32.600 0.139 0.000 1.361 96 M HN 0.381 nan 8.290 nan 0.000 0.408 97 K N -0.696 119.799 120.400 0.158 0.000 2.026 97 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 97 K C 1.992 178.668 176.600 0.125 0.000 1.048 97 K CA 1.515 57.874 56.287 0.120 0.000 0.929 97 K CB -0.494 32.063 32.500 0.097 0.000 0.713 97 K HN 0.418 nan 8.250 nan 0.000 0.439 98 A N 1.550 124.455 122.820 0.141 0.000 1.908 98 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 98 A C 2.373 180.002 177.584 0.075 0.000 1.181 98 A CA 2.043 54.149 52.037 0.116 0.000 0.627 98 A CB -0.760 18.340 19.000 0.168 0.000 0.818 98 A HN 0.370 nan 8.150 nan 0.000 0.445 99 A N -0.171 122.735 122.820 0.142 0.000 1.902 99 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 99 A C 2.127 179.841 177.584 0.216 0.000 1.181 99 A CA 1.516 53.709 52.037 0.259 0.000 0.623 99 A CB -0.597 18.750 19.000 0.579 0.000 0.818 99 A HN 0.503 nan 8.150 nan 0.000 0.443 100 I N -0.472 120.207 120.570 0.181 0.000 2.226 100 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 100 I C 2.359 178.527 176.117 0.085 0.000 1.100 100 I CA 1.106 62.482 61.300 0.126 0.000 1.374 100 I CB -0.331 37.730 38.000 0.102 0.000 1.057 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 V N 0.739 120.697 119.914 0.073 0.000 2.287 101 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 101 V C 2.417 178.528 176.094 0.029 0.000 1.053 101 V CA 1.879 64.208 62.300 0.047 0.000 1.027 101 V CB -0.596 31.255 31.823 0.047 0.000 0.646 101 V HN 0.365 nan 8.190 nan 0.000 0.447 102 L N 0.147 121.381 121.223 0.019 0.000 1.989 102 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 102 L C 2.515 179.380 176.870 -0.008 0.000 1.071 102 L CA 2.019 56.843 54.840 -0.027 0.000 0.749 102 L CB -0.838 41.151 42.059 -0.116 0.000 0.890 102 L HN 0.274 nan 8.230 nan 0.000 0.431 103 E N 0.043 120.273 120.200 0.051 0.000 2.077 103 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 103 E C 2.218 178.834 176.600 0.027 0.000 0.989 103 E CA 1.190 57.619 56.400 0.049 0.000 0.800 103 E CB -0.211 29.546 29.700 0.095 0.000 0.746 103 E HN 0.562 nan 8.360 nan 0.000 0.452 104 K N 0.812 121.233 120.400 0.034 0.000 2.103 104 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 104 K C 2.361 178.971 176.600 0.017 0.000 1.048 104 K CA 1.533 57.837 56.287 0.028 0.000 0.930 104 K CB -0.194 32.324 32.500 0.029 0.000 0.716 104 K HN 0.104 nan 8.250 nan 0.000 0.444 105 S N 1.311 117.015 115.700 0.007 0.000 2.382 105 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 105 S C 2.036 176.632 174.600 -0.007 0.000 1.027 105 S CA 0.931 59.131 58.200 0.000 0.000 0.991 105 S CB -0.542 62.654 63.200 -0.006 0.000 0.823 105 S HN 0.202 nan 8.310 nan 0.000 0.469 106 L N 1.808 123.008 121.223 -0.038 0.000 2.056 106 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 106 L C 2.996 179.882 176.870 0.028 0.000 1.078 106 L CA 1.700 56.501 54.840 -0.065 0.000 0.749 106 L CB -0.878 41.040 42.059 -0.235 0.000 0.901 106 L HN 0.534 nan 8.230 nan 0.000 0.433 107 N N -0.193 118.529 118.700 0.036 0.000 2.069 107 N HA -0.279 4.460 4.740 -0.001 0.000 0.191 107 N C 1.988 177.531 175.510 0.055 0.000 1.031 107 N CA 1.365 54.452 53.050 0.063 0.000 0.852 107 N CB 0.130 38.647 38.487 0.050 0.000 1.018 107 N HN 0.222 nan 8.380 nan 0.000 0.423 108 Q N 0.950 120.773 119.800 0.038 0.000 2.124 108 Q HA -0.006 4.333 4.340 -0.001 0.000 0.202 108 Q C 1.812 177.838 176.000 0.042 0.000 0.977 108 Q CA 1.796 57.620 55.803 0.034 0.000 0.850 108 Q CB -0.483 28.270 28.738 0.024 0.000 0.901 108 Q HN 0.431 nan 8.270 nan 0.000 0.429 109 A N 0.077 122.925 122.820 0.047 0.000 1.902 109 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 109 A C 2.115 179.742 177.584 0.070 0.000 1.181 109 A CA 1.432 53.504 52.037 0.057 0.000 0.623 109 A CB -0.784 18.255 19.000 0.065 0.000 0.818 109 A HN 0.456 nan 8.150 nan 0.000 0.443 110 L N -0.702 120.576 121.223 0.092 0.000 2.017 110 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 110 L C 2.580 179.510 176.870 0.101 0.000 1.073 110 L CA 1.270 56.166 54.840 0.094 0.000 0.745 110 L CB -0.555 41.581 42.059 0.128 0.000 0.894 110 L HN 0.387 nan 8.230 nan 0.000 0.432 111 L N -0.596 120.675 121.223 0.081 0.000 2.083 111 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 111 L C 2.188 179.110 176.870 0.085 0.000 1.083 111 L CA 1.051 55.932 54.840 0.069 0.000 0.752 111 L CB -0.654 41.422 42.059 0.028 0.000 0.899 111 L HN 0.295 nan 8.230 nan 0.000 0.433 112 D N -0.100 120.338 120.400 0.065 0.000 2.144 112 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 112 D C 2.057 178.390 176.300 0.056 0.000 0.978 112 D CA 0.943 54.975 54.000 0.053 0.000 0.833 112 D CB -0.092 40.729 40.800 0.036 0.000 0.961 112 D HN 0.138 nan 8.370 nan 0.000 0.470 113 L N 0.533 121.791 121.223 0.059 0.000 2.056 113 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 113 L C 2.168 179.069 176.870 0.051 0.000 1.078 113 L CA 1.721 56.583 54.840 0.037 0.000 0.749 113 L CB -0.681 41.389 42.059 0.018 0.000 0.901 113 L HN 0.110 nan 8.230 nan 0.000 0.433 114 H N -0.081 118.997 119.070 0.014 0.000 2.352 114 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 114 H C 1.963 177.300 175.328 0.016 0.000 1.097 114 H CA 1.717 57.777 56.048 0.020 0.000 1.311 114 H CB 0.076 29.851 29.762 0.023 0.000 1.377 114 H HN 0.472 nan 8.280 nan 0.000 0.504 115 A N 1.517 124.461 122.820 0.207 0.000 1.902 115 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 115 A C 2.877 180.495 177.584 0.057 0.000 1.181 115 A CA 1.228 53.345 52.037 0.134 0.000 0.623 115 A CB -0.997 18.054 19.000 0.085 0.000 0.818 115 A HN 0.463 nan 8.150 nan 0.000 0.443 116 L N -0.650 120.589 121.223 0.028 0.000 1.989 116 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 116 L C 2.689 179.542 176.870 -0.029 0.000 1.071 116 L CA 1.817 56.653 54.840 -0.007 0.000 0.749 116 L CB -0.931 41.115 42.059 -0.020 0.000 0.890 116 L HN 0.490 nan 8.230 nan 0.000 0.431 117 G N -1.486 107.282 108.800 -0.055 0.000 2.446 117 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 117 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 117 G C 1.745 176.602 174.900 -0.072 0.000 1.168 117 G CA 1.047 46.097 45.100 -0.085 0.000 0.771 117 G HN 0.444 nan 8.290 nan 0.000 0.551 118 S N 0.777 116.438 115.700 -0.065 0.000 2.356 118 S HA -0.011 4.458 4.470 -0.001 0.000 0.223 118 S C 2.751 177.356 174.600 0.008 0.000 1.032 118 S CA 1.727 59.924 58.200 -0.005 0.000 1.005 118 S CB -0.547 62.698 63.200 0.074 0.000 0.867 118 S HN 0.597 nan 8.310 nan 0.000 0.449 119 A N 0.758 123.583 122.820 0.009 0.000 2.024 119 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 119 A C 2.016 179.597 177.584 -0.005 0.000 1.164 119 A CA 1.313 53.353 52.037 0.005 0.000 0.643 119 A CB -0.423 18.579 19.000 0.004 0.000 0.806 119 A HN 0.607 nan 8.150 nan 0.000 0.451 120 Q N -1.427 118.364 119.800 -0.015 0.000 2.320 120 Q HA 0.350 4.690 4.340 -0.001 0.000 0.201 120 Q C 0.701 176.697 176.000 -0.007 0.000 0.910 120 Q CA 0.589 56.380 55.803 -0.020 0.000 0.946 120 Q CB -0.227 28.487 28.738 -0.041 0.000 1.062 120 Q HN 0.915 nan 8.270 nan 0.000 0.503 121 A N 2.213 125.033 122.820 -0.000 0.000 2.560 121 A HA -0.184 4.135 4.320 -0.001 0.000 0.299 121 A C -0.136 177.460 177.584 0.019 0.000 1.484 121 A CA 0.965 53.008 52.037 0.010 0.000 0.749 121 A CB -1.635 17.372 19.000 0.013 0.000 1.072 121 A HN 0.265 nan 8.150 nan 0.000 0.426 122 D N -0.078 120.330 120.400 0.013 0.000 2.514 122 D HA 0.367 5.006 4.640 -0.001 0.000 0.267 122 D C -0.834 175.484 176.300 0.030 0.000 1.165 122 D CA -1.497 52.526 54.000 0.039 0.000 0.958 122 D CB 0.690 41.516 40.800 0.042 0.000 0.992 122 D HN 0.303 nan 8.370 nan 0.000 0.506 123 P HA -0.137 nan 4.420 nan 0.000 0.221 123 P C 1.231 178.579 177.300 0.080 0.000 1.150 123 P CA 0.838 63.967 63.100 0.049 0.000 0.800 123 P CB 0.386 32.123 31.700 0.063 0.000 0.787 124 H N 0.202 119.292 119.070 0.033 0.000 2.395 124 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 124 H C 1.935 177.320 175.328 0.095 0.000 1.070 124 H CA 1.054 57.135 56.048 0.055 0.000 1.356 124 H CB -0.893 28.889 29.762 0.033 0.000 1.401 124 H HN -0.094 nan 8.280 nan 0.000 0.524 125 L N 0.353 121.512 121.223 -0.107 0.000 2.012 125 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 125 L C 2.869 179.710 176.870 -0.048 0.000 1.073 125 L CA 2.176 56.970 54.840 -0.076 0.000 0.748 125 L CB -1.289 40.776 42.059 0.011 0.000 0.891 125 L HN 0.672 nan 8.230 nan 0.000 0.431 126 C N -0.226 118.987 119.300 -0.145 0.000 2.391 126 C HA -0.225 4.234 4.460 -0.001 0.000 0.276 126 C C 2.588 177.580 174.990 0.003 0.000 1.217 126 C CA 2.438 61.297 59.018 -0.264 0.000 1.766 126 C CB -2.021 25.551 27.740 -0.279 0.000 2.046 126 C HN 0.697 nan 8.230 nan 0.000 0.475 127 D N -1.192 119.217 120.400 0.016 0.000 2.183 127 D HA -0.006 4.634 4.640 -0.001 0.000 0.203 127 D C 1.837 178.163 176.300 0.044 0.000 0.969 127 D CA 1.161 55.187 54.000 0.044 0.000 0.842 127 D CB -0.622 40.217 40.800 0.063 0.000 0.957 127 D HN 0.685 nan 8.370 nan 0.000 0.484 128 F N 0.782 120.657 119.950 -0.125 0.000 2.146 128 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 128 F C 2.147 178.056 175.800 0.181 0.000 1.096 128 F CA 1.150 59.152 58.000 0.004 0.000 1.275 128 F CB -0.153 38.771 39.000 -0.127 0.000 1.008 128 F HN 0.110 nan 8.300 nan 0.000 0.480 129 L N 0.343 121.590 121.223 0.040 0.000 2.056 129 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 129 L C 2.940 179.873 176.870 0.105 0.000 1.078 129 L CA 1.560 56.432 54.840 0.053 0.000 0.749 129 L CB -1.568 40.566 42.059 0.125 0.000 0.901 129 L HN 0.357 nan 8.230 nan 0.000 0.433 130 E N 0.536 120.790 120.200 0.090 0.000 2.015 130 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 130 E C 2.257 178.831 176.600 -0.042 0.000 0.991 130 E CA 1.711 58.144 56.400 0.055 0.000 0.802 130 E CB -0.982 28.760 29.700 0.070 0.000 0.759 130 E HN 0.605 nan 8.360 nan 0.000 0.447 131 S N -0.784 114.827 115.700 -0.147 0.000 2.481 131 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 131 S C 1.591 175.924 174.600 -0.445 0.000 0.996 131 S CA 1.321 59.334 58.200 -0.310 0.000 0.942 131 S CB -0.211 62.730 63.200 -0.433 0.000 0.768 131 S HN 0.670 nan 8.310 nan 0.000 0.520 132 H N -1.504 117.441 119.070 -0.208 0.000 3.046 132 H HA 0.423 4.978 4.556 -0.002 0.000 0.262 132 H C 0.242 175.165 175.328 -0.675 0.000 1.044 132 H CA 0.067 55.846 56.048 -0.448 0.000 1.209 132 H CB 0.382 29.753 29.762 -0.652 0.000 1.507 132 H HN 0.521 nan 8.280 nan 0.000 0.507 133 F N -0.928 118.968 119.950 -0.091 0.000 2.411 133 F HA 0.142 4.668 4.527 -0.001 0.000 0.286 133 F C 2.037 177.849 175.800 0.019 0.000 0.858 133 F CA -0.019 57.965 58.000 -0.026 0.000 1.080 133 F CB 0.169 39.139 39.000 -0.050 0.000 0.961 133 F HN -0.141 nan 8.300 nan 0.000 0.742 134 L N 0.399 121.735 121.223 0.188 0.000 2.046 134 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 134 L C 1.506 178.410 176.870 0.056 0.000 1.077 134 L CA 1.716 56.623 54.840 0.111 0.000 0.747 134 L CB -0.515 41.586 42.059 0.070 0.000 0.896 134 L HN 0.106 nan 8.230 nan 0.000 0.432 135 D N 0.025 120.437 120.400 0.021 0.000 2.117 135 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 135 D C 2.411 178.709 176.300 -0.003 0.000 0.982 135 D CA 1.419 55.416 54.000 -0.005 0.000 0.828 135 D CB -0.005 40.776 40.800 -0.032 0.000 0.967 135 D HN 0.395 nan 8.370 nan 0.000 0.464 136 E N 1.308 121.505 120.200 -0.005 0.000 2.077 136 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 136 E C 1.897 178.513 176.600 0.026 0.000 0.989 136 E CA 1.146 57.542 56.400 -0.006 0.000 0.800 136 E CB -0.634 29.046 29.700 -0.034 0.000 0.746 136 E HN 0.175 nan 8.360 nan 0.000 0.452 137 E N 0.198 120.438 120.200 0.067 0.000 2.051 137 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 137 E C 2.371 178.995 176.600 0.041 0.000 0.991 137 E CA 1.228 57.672 56.400 0.073 0.000 0.799 137 E CB -0.531 29.233 29.700 0.107 0.000 0.748 137 E HN 0.414 nan 8.360 nan 0.000 0.449 138 V N 1.725 121.656 119.914 0.030 0.000 2.287 138 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 138 V C 2.325 178.420 176.094 0.002 0.000 1.053 138 V CA 1.913 64.221 62.300 0.013 0.000 1.027 138 V CB -0.372 31.454 31.823 0.005 0.000 0.646 138 V HN 0.242 nan 8.190 nan 0.000 0.447 139 K N -0.585 119.812 120.400 -0.004 0.000 2.032 139 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 139 K C 2.098 178.686 176.600 -0.020 0.000 1.048 139 K CA 1.586 57.862 56.287 -0.017 0.000 0.927 139 K CB -0.439 32.047 32.500 -0.022 0.000 0.712 139 K HN 0.263 nan 8.250 nan 0.000 0.441 140 L N 1.659 122.876 121.223 -0.009 0.000 1.994 140 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 140 L C 1.970 178.845 176.870 0.008 0.000 1.071 140 L CA 1.558 56.393 54.840 -0.007 0.000 0.745 140 L CB -0.338 41.720 42.059 -0.002 0.000 0.892 140 L HN 0.144 nan 8.230 nan 0.000 0.431 141 I N -0.517 120.065 120.570 0.020 0.000 2.264 141 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 141 I C 2.469 178.588 176.117 0.003 0.000 1.111 141 I CA 1.368 62.685 61.300 0.028 0.000 1.382 141 I CB -0.394 37.625 38.000 0.032 0.000 1.060 141 I HN 0.268 nan 8.210 nan 0.000 0.418 142 K N 1.808 122.199 120.400 -0.014 0.000 2.026 142 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 142 K C 2.057 178.613 176.600 -0.073 0.000 1.048 142 K CA 1.726 57.993 56.287 -0.033 0.000 0.929 142 K CB -0.305 32.175 32.500 -0.033 0.000 0.713 142 K HN 0.127 nan 8.250 nan 0.000 0.439 143 K N -0.128 120.212 120.400 -0.101 0.000 2.063 143 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 143 K C 2.096 178.499 176.600 -0.328 0.000 1.048 143 K CA 1.857 58.002 56.287 -0.236 0.000 0.928 143 K CB -0.137 32.247 32.500 -0.193 0.000 0.713 143 K HN 0.191 nan 8.250 nan 0.000 0.442 144 M N -0.147 119.395 119.600 -0.096 0.000 2.117 144 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 144 M C 2.309 178.618 176.300 0.014 0.000 1.065 144 M CA 1.777 57.094 55.300 0.029 0.000 1.114 144 M CB -0.485 32.200 32.600 0.140 0.000 1.361 144 M HN 0.389 nan 8.290 nan 0.000 0.408 145 G N 0.310 109.106 108.800 -0.006 0.000 2.418 145 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 145 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 145 G C 0.997 175.887 174.900 -0.016 0.000 1.158 145 G CA 1.128 46.227 45.100 -0.002 0.000 0.771 145 G HN 0.343 nan 8.290 nan 0.000 0.545 146 D N 0.222 120.593 120.400 -0.048 0.000 2.104 146 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 146 D C 2.242 178.577 176.300 0.058 0.000 0.994 146 D CA 0.972 54.957 54.000 -0.025 0.000 0.830 146 D CB -0.426 40.334 40.800 -0.066 0.000 0.959 146 D HN 0.268 nan 8.370 nan 0.000 0.452 147 H N 0.050 119.117 119.070 -0.006 0.000 2.319 147 H HA -0.075 4.481 4.556 -0.002 0.000 0.299 147 H C 2.156 177.347 175.328 -0.229 0.000 1.092 147 H CA 0.573 56.610 56.048 -0.018 0.000 1.302 147 H CB -0.779 28.967 29.762 -0.027 0.000 1.373 147 H HN 0.096 nan 8.280 nan 0.000 0.497 148 L N 0.475 121.688 121.223 -0.016 0.000 2.042 148 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 148 L C 2.236 179.038 176.870 -0.112 0.000 1.076 148 L CA 1.911 56.700 54.840 -0.086 0.000 0.749 148 L CB -0.996 41.056 42.059 -0.013 0.000 0.893 148 L HN 0.176 nan 8.230 nan 0.000 0.432 149 T N -0.275 114.241 114.554 -0.063 0.000 2.720 149 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 149 T C 1.693 176.340 174.700 -0.088 0.000 1.037 149 T CA 1.942 64.008 62.100 -0.057 0.000 1.144 149 T CB -0.412 68.441 68.868 -0.025 0.000 0.864 149 T HN 0.446 nan 8.240 nan 0.000 0.444 150 N N 0.518 119.156 118.700 -0.104 0.000 2.084 150 N HA -0.016 4.724 4.740 -0.001 0.000 0.190 150 N C 1.722 177.048 175.510 -0.307 0.000 1.030 150 N CA 0.773 53.749 53.050 -0.123 0.000 0.849 150 N CB -0.235 38.278 38.487 0.043 0.000 1.012 150 N HN 0.197 nan 8.380 nan 0.000 0.423 151 I N 1.406 121.602 120.570 -0.623 0.000 2.286 151 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 151 I C 1.834 177.789 176.117 -0.270 0.000 1.115 151 I CA 1.466 62.384 61.300 -0.637 0.000 1.392 151 I CB -0.251 37.227 38.000 -0.869 0.000 1.065 151 I HN 0.203 nan 8.210 nan 0.000 0.418 152 Q N -0.233 119.453 119.800 -0.190 0.000 2.084 152 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 152 Q C 2.424 178.382 176.000 -0.069 0.000 0.978 152 Q CA 1.829 57.574 55.803 -0.097 0.000 0.844 152 Q CB -0.349 28.349 28.738 -0.067 0.000 0.898 152 Q HN 0.477 nan 8.270 nan 0.000 0.426 153 R N 0.563 121.020 120.500 -0.072 0.000 2.096 153 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 153 R C 2.000 178.281 176.300 -0.031 0.000 1.127 153 R CA 0.940 57.015 56.100 -0.041 0.000 0.968 153 R CB -0.047 30.234 30.300 -0.031 0.000 0.861 153 R HN 0.230 nan 8.270 nan 0.000 0.440 154 L N 0.239 121.433 121.223 -0.049 0.000 2.131 154 L HA -0.067 4.272 4.340 -0.001 0.000 0.206 154 L C 2.123 178.989 176.870 -0.007 0.000 1.087 154 L CA 0.723 55.552 54.840 -0.019 0.000 0.767 154 L CB 0.019 42.067 42.059 -0.017 0.000 0.917 154 L HN 0.179 nan 8.230 nan 0.000 0.441 155 V N -3.698 116.202 119.914 -0.024 0.000 3.623 155 V HA 0.251 4.370 4.120 -0.001 0.000 0.271 155 V C 0.971 177.067 176.094 0.004 0.000 1.248 155 V CA 0.288 62.587 62.300 -0.002 0.000 1.156 155 V CB -0.795 31.026 31.823 -0.003 0.000 0.870 155 V HN 0.206 nan 8.190 nan 0.000 0.453 156 G N 0.042 108.840 108.800 -0.003 0.000 2.504 156 G HA2 0.515 4.474 3.960 -0.001 0.000 0.326 156 G HA3 0.515 4.474 3.960 -0.001 0.000 0.326 156 G C -0.124 174.779 174.900 0.005 0.000 1.073 156 G CA -0.062 45.039 45.100 0.001 0.000 1.030 156 G HN 0.292 nan 8.290 nan 0.000 0.448 157 S N 1.375 117.081 115.700 0.010 0.000 2.526 157 S HA 0.173 4.642 4.470 -0.001 0.000 0.220 157 S C -0.060 174.551 174.600 0.017 0.000 1.159 157 S CA -0.401 57.807 58.200 0.013 0.000 1.196 157 S CB 0.882 64.089 63.200 0.011 0.000 1.225 157 S HN 0.570 nan 8.310 nan 0.000 0.432 158 Q N 1.653 121.466 119.800 0.022 0.000 2.788 158 Q HA 0.642 4.981 4.340 -0.001 0.000 0.261 158 Q C 0.787 176.809 176.000 0.038 0.000 1.029 158 Q CA -0.297 55.523 55.803 0.028 0.000 0.848 158 Q CB 0.320 29.076 28.738 0.030 0.000 1.185 158 Q HN 0.475 nan 8.270 nan 0.000 0.482 159 A N 1.296 124.138 122.820 0.037 0.000 1.858 159 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 159 A C 1.755 179.379 177.584 0.066 0.000 1.190 159 A CA 1.881 53.946 52.037 0.046 0.000 0.617 159 A CB -0.912 18.115 19.000 0.045 0.000 0.827 159 A HN 0.718 nan 8.150 nan 0.000 0.443 160 G N -0.285 108.553 108.800 0.063 0.000 2.433 160 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.216 160 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.216 160 G C 1.515 176.477 174.900 0.104 0.000 1.186 160 G CA 1.199 46.345 45.100 0.077 0.000 0.779 160 G HN 0.508 nan 8.290 nan 0.000 0.543 161 L N 1.677 122.951 121.223 0.084 0.000 2.013 161 L HA 0.058 4.397 4.340 -0.001 0.000 0.212 161 L C 2.806 179.769 176.870 0.155 0.000 1.073 161 L CA 2.598 57.506 54.840 0.114 0.000 0.753 161 L CB -1.041 41.063 42.059 0.074 0.000 0.890 161 L HN 0.182 nan 8.230 nan 0.000 0.432 162 G N -1.446 107.419 108.800 0.108 0.000 2.446 162 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 162 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 162 G C 1.501 176.478 174.900 0.128 0.000 1.168 162 G CA 0.752 45.910 45.100 0.096 0.000 0.771 162 G HN 0.518 nan 8.290 nan 0.000 0.551 163 E N -0.713 119.569 120.200 0.136 0.000 2.077 163 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 163 E C 2.087 178.807 176.600 0.199 0.000 0.989 163 E CA 1.036 57.533 56.400 0.163 0.000 0.800 163 E CB -0.240 29.560 29.700 0.166 0.000 0.746 163 E HN 0.555 nan 8.360 nan 0.000 0.452 164 Y N 1.308 121.653 120.300 0.076 0.000 2.145 164 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 164 Y C 2.029 177.952 175.900 0.038 0.000 1.145 164 Y CA 1.439 59.569 58.100 0.050 0.000 1.148 164 Y CB -0.332 38.150 38.460 0.037 0.000 0.981 164 Y HN -0.042 nan 8.280 nan 0.000 0.507 165 L N -1.346 119.900 121.223 0.039 0.000 2.046 165 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 165 L C 2.337 179.154 176.870 -0.089 0.000 1.077 165 L CA 1.499 56.296 54.840 -0.072 0.000 0.747 165 L CB -0.733 41.360 42.059 0.057 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 F N 0.903 120.770 119.950 -0.139 0.000 2.102 166 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 166 F C 2.665 178.322 175.800 -0.238 0.000 1.105 166 F CA 1.766 59.661 58.000 -0.175 0.000 1.239 166 F CB -0.225 38.679 39.000 -0.160 0.000 0.991 166 F HN 0.077 nan 8.300 nan 0.000 0.474 167 E N 0.409 120.470 120.200 -0.233 0.000 2.077 167 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 167 E C 2.320 178.685 176.600 -0.392 0.000 0.989 167 E CA 1.113 57.311 56.400 -0.336 0.000 0.800 167 E CB -0.088 29.513 29.700 -0.165 0.000 0.746 167 E HN 0.316 nan 8.360 nan 0.000 0.452 168 R N -0.097 120.148 120.500 -0.426 0.000 2.073 168 R HA 0.009 4.349 4.340 -0.001 0.000 0.229 168 R C 2.489 178.616 176.300 -0.289 0.000 1.120 168 R CA 0.794 56.658 56.100 -0.393 0.000 0.967 168 R CB -0.385 29.593 30.300 -0.536 0.000 0.862 168 R HN 0.300 nan 8.270 nan 0.000 0.436 169 L N -0.712 120.341 121.223 -0.284 0.000 2.556 169 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 169 L C 1.535 178.277 176.870 -0.212 0.000 1.089 169 L CA 0.470 55.202 54.840 -0.180 0.000 0.864 169 L CB 0.228 42.216 42.059 -0.119 0.000 1.067 169 L HN 0.092 nan 8.230 nan 0.000 0.477 170 T N -0.584 113.695 114.554 -0.458 0.000 3.087 170 T HA 0.151 4.500 4.350 -0.001 0.000 0.237 170 T C 1.795 176.153 174.700 -0.570 0.000 0.990 170 T CA 0.329 62.074 62.100 -0.590 0.000 1.160 170 T CB 0.207 68.472 68.868 -1.005 0.000 0.923 170 T HN 0.035 nan 8.240 nan 0.000 0.442 171 L N 0.701 121.477 121.223 -0.745 0.000 2.179 171 L HA 0.184 4.523 4.340 -0.001 0.000 0.208 171 L C 2.299 178.998 176.870 -0.285 0.000 1.096 171 L CA 0.928 55.436 54.840 -0.554 0.000 0.779 171 L CB -0.214 41.462 42.059 -0.639 0.000 0.922 171 L HN 0.107 nan 8.230 nan 0.000 0.443 172 K N -1.088 119.161 120.400 -0.251 0.000 2.444 172 K HA -0.013 4.306 4.320 -0.001 0.000 0.193 172 K C 1.081 177.613 176.600 -0.114 0.000 1.024 172 K CA 0.109 56.297 56.287 -0.165 0.000 1.077 172 K CB -0.112 32.282 32.500 -0.177 0.000 0.833 172 K HN 0.133 nan 8.250 nan 0.000 0.517 173 H N 0.000 118.959 119.070 -0.186 0.000 2.539 173 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 173 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 173 H CB 0.000 29.674 29.762 -0.146 0.000 1.292 173 H HN 0.000 nan 8.280 nan 0.000 0.496