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 2v2m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RQLAQQKRQG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL 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 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 Q N 3.456 123.244 119.800 -0.019 0.000 2.436 3 Q HA 0.064 4.403 4.340 -0.001 0.000 0.209 3 Q C 1.401 177.384 176.000 -0.028 0.000 0.965 3 Q CA 1.566 57.356 55.803 -0.020 0.000 0.910 3 Q CB -0.474 28.253 28.738 -0.019 0.000 0.980 3 Q HN 0.886 nan 8.270 nan 0.000 0.491 4 I N -3.023 117.524 120.570 -0.039 0.000 4.187 4 I HA 0.286 4.455 4.170 -0.001 0.000 0.326 4 I C 0.943 177.022 176.117 -0.064 0.000 1.302 4 I CA -0.726 60.541 61.300 -0.055 0.000 1.196 4 I CB 0.220 38.176 38.000 -0.074 0.000 1.095 4 I HN -0.105 nan 8.210 nan 0.000 0.411 5 R N 3.013 123.484 120.500 -0.048 0.000 2.522 5 R HA 0.172 4.511 4.340 -0.001 0.000 0.284 5 R C -0.511 175.779 176.300 -0.018 0.000 1.032 5 R CA 0.418 56.496 56.100 -0.036 0.000 1.049 5 R CB 0.423 30.730 30.300 0.012 0.000 0.956 5 R HN 0.512 nan 8.270 nan 0.000 0.422 6 Q N 3.624 123.415 119.800 -0.015 0.000 2.313 6 Q HA 0.066 4.405 4.340 -0.001 0.000 0.255 6 Q C -1.125 174.888 176.000 0.023 0.000 0.944 6 Q CA -0.477 55.324 55.803 -0.003 0.000 0.881 6 Q CB 1.079 29.800 28.738 -0.029 0.000 1.375 6 Q HN 0.842 nan 8.270 nan 0.000 0.422 7 N N 2.099 120.823 118.700 0.041 0.000 2.741 7 N HA -0.256 4.483 4.740 -0.001 0.000 0.250 7 N C -2.127 173.454 175.510 0.118 0.000 1.115 7 N CA 1.008 54.090 53.050 0.053 0.000 0.724 7 N CB -0.973 37.537 38.487 0.038 0.000 1.090 7 N HN 0.581 nan 8.380 nan 0.000 0.558 8 Y N 0.928 121.199 120.300 -0.048 0.000 2.388 8 Y HA 0.486 5.035 4.550 -0.001 0.000 0.328 8 Y C 0.189 176.062 175.900 -0.046 0.000 0.963 8 Y CA -0.755 57.313 58.100 -0.054 0.000 1.240 8 Y CB 0.439 38.855 38.460 -0.072 0.000 1.118 8 Y HN 0.220 nan 8.280 nan 0.000 0.484 9 S N 1.502 117.027 115.700 -0.291 0.000 2.603 9 S HA 0.095 4.564 4.470 -0.001 0.000 0.268 9 S C 1.290 175.691 174.600 -0.332 0.000 1.317 9 S CA 0.028 58.086 58.200 -0.238 0.000 1.012 9 S CB 1.193 64.287 63.200 -0.177 0.000 0.926 9 S HN 0.782 nan 8.310 nan 0.000 0.539 10 T N -0.641 113.798 114.554 -0.191 0.000 2.881 10 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 10 T C 1.203 175.795 174.700 -0.180 0.000 1.068 10 T CA 1.353 63.352 62.100 -0.168 0.000 1.131 10 T CB -0.628 68.183 68.868 -0.094 0.000 0.871 10 T HN 0.678 nan 8.240 nan 0.000 0.479 11 E N 1.056 121.157 120.200 -0.166 0.000 2.031 11 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 11 E C 2.418 178.913 176.600 -0.175 0.000 0.994 11 E CA 0.993 57.312 56.400 -0.136 0.000 0.800 11 E CB -0.702 28.935 29.700 -0.104 0.000 0.752 11 E HN 0.333 nan 8.360 nan 0.000 0.447 12 V N 1.155 120.911 119.914 -0.263 0.000 2.295 12 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 12 V C 2.382 178.273 176.094 -0.339 0.000 1.049 12 V CA 2.124 64.243 62.300 -0.303 0.000 1.024 12 V CB -0.499 31.096 31.823 -0.380 0.000 0.648 12 V HN 0.339 nan 8.190 nan 0.000 0.447 13 E N 0.340 120.231 120.200 -0.514 0.000 2.065 13 E HA -0.305 4.044 4.350 -0.001 0.000 0.201 13 E C 2.201 178.722 176.600 -0.131 0.000 1.016 13 E CA 1.848 58.077 56.400 -0.285 0.000 0.818 13 E CB -0.260 29.310 29.700 -0.217 0.000 0.749 13 E HN 0.561 nan 8.360 nan 0.000 0.453 14 A N 1.132 123.874 122.820 -0.130 0.000 1.877 14 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 14 A C 2.439 179.982 177.584 -0.070 0.000 1.186 14 A CA 1.942 53.928 52.037 -0.086 0.000 0.620 14 A CB -0.872 18.084 19.000 -0.075 0.000 0.822 14 A HN 0.449 nan 8.150 nan 0.000 0.443 15 A N -0.540 122.235 122.820 -0.075 0.000 1.908 15 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 15 A C 2.237 179.800 177.584 -0.036 0.000 1.181 15 A CA 1.908 53.917 52.037 -0.047 0.000 0.627 15 A CB -0.969 18.002 19.000 -0.049 0.000 0.818 15 A HN 0.403 nan 8.150 nan 0.000 0.445 16 V N 0.879 120.764 119.914 -0.049 0.000 2.295 16 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 16 V C 2.339 178.407 176.094 -0.045 0.000 1.049 16 V CA 2.137 64.415 62.300 -0.037 0.000 1.024 16 V CB -0.949 30.869 31.823 -0.009 0.000 0.648 16 V HN 0.559 nan 8.190 nan 0.000 0.447 17 N N 0.245 118.906 118.700 -0.065 0.000 2.104 17 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 17 N C 1.973 177.455 175.510 -0.046 0.000 1.024 17 N CA 1.416 54.407 53.050 -0.098 0.000 0.853 17 N CB -0.357 38.054 38.487 -0.127 0.000 1.008 17 N HN 0.476 nan 8.380 nan 0.000 0.424 18 R N 0.236 120.723 120.500 -0.020 0.000 2.081 18 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 18 R C 2.066 178.400 176.300 0.056 0.000 1.131 18 R CA 0.786 56.895 56.100 0.015 0.000 0.960 18 R CB -0.518 29.788 30.300 0.011 0.000 0.856 18 R HN 0.136 nan 8.270 nan 0.000 0.436 19 L N 0.782 122.038 121.223 0.055 0.000 2.093 19 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 19 L C 2.105 179.087 176.870 0.187 0.000 1.085 19 L CA 1.386 56.299 54.840 0.122 0.000 0.755 19 L CB -0.226 41.869 42.059 0.060 0.000 0.904 19 L HN -0.090 nan 8.230 nan 0.000 0.435 20 V N 0.145 120.117 119.914 0.096 0.000 2.287 20 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 20 V C 2.515 178.731 176.094 0.203 0.000 1.053 20 V CA 2.129 64.509 62.300 0.133 0.000 1.027 20 V CB -0.943 30.915 31.823 0.058 0.000 0.646 20 V HN 0.635 nan 8.190 nan 0.000 0.447 21 N N 0.014 118.805 118.700 0.151 0.000 2.104 21 N HA -0.200 4.539 4.740 -0.001 0.000 0.190 21 N C 1.906 177.513 175.510 0.162 0.000 1.024 21 N CA 1.775 54.918 53.050 0.156 0.000 0.853 21 N CB -0.112 38.441 38.487 0.110 0.000 1.008 21 N HN 0.385 nan 8.380 nan 0.000 0.424 22 L N 0.491 121.813 121.223 0.163 0.000 2.046 22 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 22 L C 1.894 178.836 176.870 0.120 0.000 1.077 22 L CA 1.483 56.397 54.840 0.123 0.000 0.747 22 L CB -0.831 41.295 42.059 0.111 0.000 0.896 22 L HN 0.171 nan 8.230 nan 0.000 0.432 23 Y N -0.757 119.607 120.300 0.107 0.000 2.200 23 Y HA -0.206 4.343 4.550 -0.002 0.000 0.290 23 Y C 2.351 178.334 175.900 0.138 0.000 1.137 23 Y CA 1.713 59.895 58.100 0.137 0.000 1.163 23 Y CB -0.360 38.200 38.460 0.167 0.000 0.988 23 Y HN 0.110 nan 8.280 nan 0.000 0.518 24 L N -0.667 120.725 121.223 0.281 0.000 2.083 24 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 24 L C 2.587 179.562 176.870 0.174 0.000 1.083 24 L CA 1.428 56.388 54.840 0.201 0.000 0.752 24 L CB -0.462 41.700 42.059 0.172 0.000 0.899 24 L HN 0.115 nan 8.230 nan 0.000 0.433 25 R N 0.253 120.848 120.500 0.160 0.000 2.092 25 R HA -0.134 4.205 4.340 -0.001 0.000 0.231 25 R C 2.371 178.731 176.300 0.100 0.000 1.119 25 R CA 1.229 57.427 56.100 0.164 0.000 0.970 25 R CB -0.167 30.204 30.300 0.119 0.000 0.864 25 R HN 0.328 nan 8.270 nan 0.000 0.440 26 A N -0.035 122.799 122.820 0.023 0.000 1.877 26 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 26 A C 2.158 179.742 177.584 -0.000 0.000 1.186 26 A CA 1.929 53.908 52.037 -0.097 0.000 0.620 26 A CB -0.939 17.978 19.000 -0.138 0.000 0.822 26 A HN 0.448 nan 8.150 nan 0.000 0.443 27 S N -1.904 113.893 115.700 0.163 0.000 2.365 27 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 27 S C 1.955 176.713 174.600 0.262 0.000 1.039 27 S CA 1.817 60.162 58.200 0.242 0.000 1.033 27 S CB -0.554 62.771 63.200 0.209 0.000 0.887 27 S HN 0.600 nan 8.310 nan 0.000 0.447 28 Y N 2.383 122.726 120.300 0.071 0.000 2.128 28 Y HA -0.087 4.462 4.550 -0.002 0.000 0.284 28 Y C 2.726 178.652 175.900 0.042 0.000 1.154 28 Y CA 1.878 60.019 58.100 0.069 0.000 1.149 28 Y CB -1.305 37.191 38.460 0.060 0.000 0.976 28 Y HN 0.289 nan 8.280 nan 0.000 0.505 29 T N -0.074 114.485 114.554 0.009 0.000 2.720 29 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 29 T C 1.646 176.169 174.700 -0.295 0.000 1.037 29 T CA 1.965 63.941 62.100 -0.207 0.000 1.144 29 T CB -0.617 68.040 68.868 -0.350 0.000 0.864 29 T HN 0.313 nan 8.240 nan 0.000 0.444 30 Y N 0.728 120.959 120.300 -0.115 0.000 2.242 30 Y HA 0.064 4.614 4.550 -0.001 0.000 0.291 30 Y C 2.132 178.018 175.900 -0.022 0.000 1.137 30 Y CA -0.167 57.856 58.100 -0.130 0.000 1.181 30 Y CB -0.890 37.551 38.460 -0.032 0.000 0.989 30 Y HN 0.103 nan 8.280 nan 0.000 0.527 31 L N -0.803 120.568 121.223 0.246 0.000 2.012 31 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 31 L C 2.620 179.691 176.870 0.335 0.000 1.073 31 L CA 2.217 57.247 54.840 0.317 0.000 0.748 31 L CB -1.073 41.222 42.059 0.392 0.000 0.891 31 L HN 0.188 nan 8.230 nan 0.000 0.431 32 S N -1.185 114.634 115.700 0.200 0.000 2.368 32 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 32 S C 2.054 176.758 174.600 0.173 0.000 1.029 32 S CA 1.435 59.781 58.200 0.242 0.000 0.988 32 S CB -0.399 62.950 63.200 0.249 0.000 0.838 32 S HN 0.460 nan 8.310 nan 0.000 0.462 33 L N 0.909 121.973 121.223 -0.264 0.000 2.012 33 L HA -0.032 4.307 4.340 -0.001 0.000 0.210 33 L C 2.794 179.771 176.870 0.178 0.000 1.073 33 L CA 1.383 55.921 54.840 -0.503 0.000 0.748 33 L CB -0.997 40.392 42.059 -1.117 0.000 0.891 33 L HN 0.487 nan 8.230 nan 0.000 0.431 34 G N -0.616 108.306 108.800 0.204 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 1.347 176.315 174.900 0.112 0.000 1.186 34 G CA 0.637 45.860 45.100 0.205 0.000 0.779 34 G HN 0.217 nan 8.290 nan 0.000 0.543 35 F N -0.512 119.584 119.950 0.244 0.000 2.293 35 F HA 0.055 4.581 4.527 -0.001 0.000 0.300 35 F C 2.276 178.200 175.800 0.208 0.000 1.086 35 F CA 0.716 58.839 58.000 0.204 0.000 1.375 35 F CB -0.483 38.616 39.000 0.165 0.000 1.045 35 F HN 0.240 nan 8.300 nan 0.000 0.516 36 Y N -0.362 120.095 120.300 0.261 0.000 2.145 36 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 36 Y C 1.891 177.777 175.900 -0.023 0.000 1.145 36 Y CA 1.558 59.721 58.100 0.105 0.000 1.148 36 Y CB -0.854 37.680 38.460 0.124 0.000 0.981 36 Y HN -0.007 nan 8.280 nan 0.000 0.507 37 F N 0.171 120.225 119.950 0.173 0.000 2.604 37 F HA -0.036 4.490 4.527 -0.001 0.000 0.298 37 F C 1.870 177.679 175.800 0.015 0.000 1.131 37 F CA 1.446 59.485 58.000 0.064 0.000 1.457 37 F CB -0.381 38.759 39.000 0.234 0.000 1.095 37 F HN 0.152 nan 8.300 nan 0.000 0.574 38 D N -0.172 120.315 120.400 0.145 0.000 2.349 38 D HA -0.016 4.624 4.640 -0.001 0.000 0.215 38 D C 0.734 177.078 176.300 0.074 0.000 1.016 38 D CA 0.110 54.174 54.000 0.108 0.000 0.870 38 D CB 0.142 41.013 40.800 0.118 0.000 0.917 38 D HN 0.023 nan 8.370 nan 0.000 0.524 39 R N 1.032 121.529 120.500 -0.006 0.000 2.640 39 R HA -0.004 4.335 4.340 -0.001 0.000 0.270 39 R C 1.415 177.696 176.300 -0.032 0.000 1.024 39 R CA 0.640 56.715 56.100 -0.042 0.000 1.085 39 R CB 0.443 30.647 30.300 -0.161 0.000 0.963 39 R HN 0.339 nan 8.270 nan 0.000 0.426 40 D N 2.187 122.584 120.400 -0.005 0.000 2.263 40 D HA -0.187 4.452 4.640 -0.001 0.000 0.208 40 D C 0.376 176.669 176.300 -0.012 0.000 0.971 40 D CA 1.200 55.202 54.000 0.003 0.000 0.867 40 D CB 0.039 40.846 40.800 0.013 0.000 0.929 40 D HN 0.618 nan 8.370 nan 0.000 0.492 41 D N 0.242 120.618 120.400 -0.039 0.000 2.340 41 D HA 0.010 4.649 4.640 -0.001 0.000 0.217 41 D C 1.559 177.814 176.300 -0.075 0.000 1.081 41 D CA -0.174 53.801 54.000 -0.042 0.000 0.842 41 D CB 0.593 41.373 40.800 -0.033 0.000 0.934 41 D HN 0.270 nan 8.370 nan 0.000 0.511 42 V N 0.040 119.887 119.914 -0.112 0.000 3.134 42 V HA 0.424 4.543 4.120 -0.001 0.000 0.222 42 V C 0.957 177.063 176.094 0.020 0.000 1.247 42 V CA 0.273 62.493 62.300 -0.133 0.000 1.281 42 V CB -0.608 30.924 31.823 -0.485 0.000 1.169 42 V HN 0.305 nan 8.190 nan 0.000 0.512 43 A N 0.987 123.827 122.820 0.033 0.000 2.578 43 A HA -0.187 4.132 4.320 -0.001 0.000 0.298 43 A C -0.215 177.454 177.584 0.142 0.000 1.472 43 A CA 0.791 52.878 52.037 0.084 0.000 0.734 43 A CB -2.053 16.985 19.000 0.062 0.000 1.091 43 A HN 0.492 nan 8.150 nan 0.000 0.426 44 L N 0.085 121.431 121.223 0.205 0.000 2.384 44 L HA 0.332 4.671 4.340 -0.001 0.000 0.261 44 L C 1.283 178.228 176.870 0.126 0.000 1.024 44 L CA 0.027 54.977 54.840 0.183 0.000 0.899 44 L CB 1.209 43.416 42.059 0.246 0.000 1.243 44 L HN 0.686 nan 8.230 nan 0.000 0.449 45 E N 2.284 122.525 120.200 0.069 0.000 2.077 45 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 45 E C 1.940 178.551 176.600 0.019 0.000 0.989 45 E CA 1.564 57.992 56.400 0.047 0.000 0.800 45 E CB 0.208 29.918 29.700 0.016 0.000 0.746 45 E HN 0.818 nan 8.360 nan 0.000 0.452 46 G N 0.270 109.042 108.800 -0.047 0.000 2.450 46 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 46 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 46 G C 1.601 176.445 174.900 -0.093 0.000 1.130 46 G CA 1.005 46.051 45.100 -0.090 0.000 0.760 46 G HN 0.238 nan 8.290 nan 0.000 0.557 47 V N 0.252 120.082 119.914 -0.140 0.000 2.323 47 V HA -0.182 3.937 4.120 -0.001 0.000 0.244 47 V C 2.943 179.003 176.094 -0.057 0.000 1.041 47 V CA 1.498 63.630 62.300 -0.281 0.000 1.025 47 V CB -0.759 30.707 31.823 -0.594 0.000 0.656 47 V HN 0.589 nan 8.190 nan 0.000 0.451 48 C N 0.291 119.662 119.300 0.118 0.000 2.398 48 C HA -0.282 4.177 4.460 -0.001 0.000 0.276 48 C C 2.838 177.880 174.990 0.087 0.000 1.222 48 C CA 2.014 61.144 59.018 0.187 0.000 1.746 48 C CB -1.083 26.739 27.740 0.137 0.000 2.039 48 C HN 0.795 nan 8.230 nan 0.000 0.470 49 H N -1.185 117.872 119.070 -0.022 0.000 2.353 49 H HA -0.143 4.412 4.556 -0.002 0.000 0.300 49 H C 1.924 177.214 175.328 -0.063 0.000 1.090 49 H CA 2.403 58.421 56.048 -0.049 0.000 1.327 49 H CB -0.680 29.048 29.762 -0.055 0.000 1.383 49 H HN 0.576 nan 8.280 nan 0.000 0.508 50 F N -0.062 119.732 119.950 -0.260 0.000 2.095 50 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 50 F C 1.529 177.045 175.800 -0.473 0.000 1.104 50 F CA 1.585 59.327 58.000 -0.430 0.000 1.232 50 F CB -0.560 38.087 39.000 -0.588 0.000 0.987 50 F HN 0.157 nan 8.300 nan 0.000 0.475 51 F N 0.443 120.287 119.950 -0.176 0.000 2.293 51 F HA 0.047 4.573 4.527 -0.001 0.000 0.297 51 F C 2.434 178.056 175.800 -0.298 0.000 1.089 51 F CA 0.932 58.751 58.000 -0.301 0.000 1.377 51 F CB -0.878 38.123 39.000 0.001 0.000 1.051 51 F HN -0.156 nan 8.300 nan 0.000 0.511 52 R N 0.555 121.004 120.500 -0.085 0.000 2.096 52 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 52 R C 2.166 178.331 176.300 -0.224 0.000 1.127 52 R CA 1.626 57.647 56.100 -0.132 0.000 0.968 52 R CB -0.630 29.574 30.300 -0.161 0.000 0.861 52 R HN 0.483 nan 8.270 nan 0.000 0.440 53 Q N 0.530 120.091 119.800 -0.398 0.000 2.119 53 Q HA -0.111 4.228 4.340 -0.001 0.000 0.201 53 Q C 1.987 177.778 176.000 -0.348 0.000 0.972 53 Q CA 1.245 56.815 55.803 -0.387 0.000 0.847 53 Q CB -0.400 28.054 28.738 -0.474 0.000 0.903 53 Q HN 0.298 nan 8.270 nan 0.000 0.433 54 L N 0.635 121.554 121.223 -0.506 0.000 2.093 54 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 54 L C 2.682 179.381 176.870 -0.285 0.000 1.085 54 L CA 0.745 55.226 54.840 -0.598 0.000 0.755 54 L CB -0.626 40.660 42.059 -1.289 0.000 0.904 54 L HN 0.396 nan 8.230 nan 0.000 0.435 55 A N -0.300 122.451 122.820 -0.115 0.000 1.908 55 A HA -0.308 4.011 4.320 -0.001 0.000 0.218 55 A C 2.260 179.886 177.584 0.069 0.000 1.181 55 A CA 2.024 54.127 52.037 0.111 0.000 0.627 55 A CB -0.601 18.487 19.000 0.148 0.000 0.818 55 A HN 0.500 nan 8.150 nan 0.000 0.445 56 Q N -0.678 119.119 119.800 -0.005 0.000 2.050 56 Q HA -0.269 4.071 4.340 -0.001 0.000 0.202 56 Q C 2.233 178.240 176.000 0.012 0.000 0.980 56 Q CA 1.929 57.733 55.803 0.002 0.000 0.840 56 Q CB -0.201 28.514 28.738 -0.038 0.000 0.898 56 Q HN 0.795 nan 8.270 nan 0.000 0.424 57 Q N -0.304 119.479 119.800 -0.028 0.000 2.084 57 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 57 Q C 2.087 178.149 176.000 0.104 0.000 0.978 57 Q CA 1.273 57.072 55.803 -0.007 0.000 0.844 57 Q CB 0.089 28.786 28.738 -0.069 0.000 0.898 57 Q HN 0.159 nan 8.270 nan 0.000 0.426 58 K N 0.567 121.061 120.400 0.156 0.000 2.097 58 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 58 K C 1.892 178.690 176.600 0.331 0.000 1.050 58 K CA 1.001 57.478 56.287 0.317 0.000 0.938 58 K CB -0.295 32.368 32.500 0.273 0.000 0.718 58 K HN 0.188 nan 8.250 nan 0.000 0.442 59 R N 1.461 122.085 120.500 0.206 0.000 2.075 59 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 59 R C 2.121 178.506 176.300 0.142 0.000 1.126 59 R CA 1.400 57.600 56.100 0.167 0.000 0.963 59 R CB -0.024 30.343 30.300 0.112 0.000 0.858 59 R HN 0.236 nan 8.270 nan 0.000 0.435 60 Q N -0.627 119.235 119.800 0.104 0.000 2.096 60 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 60 Q C 2.081 178.119 176.000 0.063 0.000 0.982 60 Q CA 1.581 57.418 55.803 0.058 0.000 0.850 60 Q CB -0.239 28.506 28.738 0.011 0.000 0.901 60 Q HN 0.583 nan 8.270 nan 0.000 0.422 61 G N 0.637 109.505 108.800 0.113 0.000 2.418 61 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 61 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 61 G C 1.495 176.443 174.900 0.080 0.000 1.158 61 G CA 0.840 45.995 45.100 0.092 0.000 0.771 61 G HN 0.427 nan 8.290 nan 0.000 0.545 62 A N 0.952 123.846 122.820 0.123 0.000 1.908 62 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 62 A C 2.162 179.824 177.584 0.129 0.000 1.181 62 A CA 2.011 54.123 52.037 0.126 0.000 0.627 62 A CB -0.422 18.712 19.000 0.224 0.000 0.818 62 A HN 0.464 nan 8.150 nan 0.000 0.445 63 E N -1.036 119.239 120.200 0.125 0.000 2.106 63 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 63 E C 2.271 178.936 176.600 0.109 0.000 0.984 63 E CA 1.107 57.572 56.400 0.108 0.000 0.806 63 E CB -0.128 29.619 29.700 0.079 0.000 0.750 63 E HN 0.623 nan 8.360 nan 0.000 0.458 64 R N 0.768 121.348 120.500 0.133 0.000 2.075 64 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 64 R C 2.231 178.725 176.300 0.324 0.000 1.126 64 R CA 0.827 57.045 56.100 0.197 0.000 0.963 64 R CB -0.109 30.285 30.300 0.158 0.000 0.858 64 R HN 0.130 nan 8.270 nan 0.000 0.435 65 L N 0.483 121.881 121.223 0.293 0.000 2.046 65 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 65 L C 2.347 179.234 176.870 0.029 0.000 1.077 65 L CA 1.241 56.172 54.840 0.152 0.000 0.747 65 L CB -0.333 41.729 42.059 0.005 0.000 0.896 65 L HN 0.268 nan 8.230 nan 0.000 0.432 66 L N -0.344 120.912 121.223 0.056 0.000 2.056 66 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 66 L C 2.692 179.569 176.870 0.011 0.000 1.078 66 L CA 1.310 56.171 54.840 0.035 0.000 0.749 66 L CB -0.476 41.648 42.059 0.109 0.000 0.901 66 L HN 0.250 nan 8.230 nan 0.000 0.433 67 K N 0.014 120.433 120.400 0.033 0.000 2.057 67 K HA -0.244 4.075 4.320 -0.001 0.000 0.207 67 K C 2.281 178.851 176.600 -0.049 0.000 1.049 67 K CA 1.455 57.748 56.287 0.010 0.000 0.931 67 K CB -0.085 32.440 32.500 0.041 0.000 0.714 67 K HN 0.148 nan 8.250 nan 0.000 0.440 68 M N 1.142 120.685 119.600 -0.095 0.000 2.132 68 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 68 M C 2.146 178.275 176.300 -0.285 0.000 1.065 68 M CA 1.805 56.941 55.300 -0.273 0.000 1.122 68 M CB -0.453 31.710 32.600 -0.729 0.000 1.365 68 M HN 0.224 nan 8.290 nan 0.000 0.411 69 Q N 1.098 120.778 119.800 -0.199 0.000 2.096 69 Q HA -0.218 4.122 4.340 -0.001 0.000 0.208 69 Q C 1.589 177.476 176.000 -0.189 0.000 0.993 69 Q CA 2.568 58.278 55.803 -0.156 0.000 0.862 69 Q CB -0.355 28.343 28.738 -0.067 0.000 0.915 69 Q HN 0.524 nan 8.270 nan 0.000 0.416 70 N N -0.328 118.295 118.700 -0.128 0.000 2.188 70 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 70 N C 1.601 177.020 175.510 -0.152 0.000 1.018 70 N CA 1.257 54.241 53.050 -0.109 0.000 0.858 70 N CB -0.148 38.305 38.487 -0.055 0.000 0.989 70 N HN 0.427 nan 8.380 nan 0.000 0.426 71 Q N -0.056 119.640 119.800 -0.173 0.000 2.181 71 Q HA -0.016 4.323 4.340 -0.001 0.000 0.205 71 Q C 1.264 177.089 176.000 -0.292 0.000 0.980 71 Q CA 0.971 56.660 55.803 -0.191 0.000 0.862 71 Q CB 0.117 28.758 28.738 -0.161 0.000 0.905 71 Q HN 0.189 nan 8.270 nan 0.000 0.429 72 R N -1.025 119.208 120.500 -0.445 0.000 2.297 72 R HA 0.078 4.417 4.340 -0.001 0.000 0.197 72 R C 1.148 177.167 176.300 -0.468 0.000 0.943 72 R CA 0.818 56.529 56.100 -0.649 0.000 1.038 72 R CB 0.368 29.843 30.300 -1.375 0.000 0.957 72 R HN 0.435 nan 8.270 nan 0.000 0.484 73 G N 0.156 108.787 108.800 -0.283 0.000 2.141 73 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 73 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 73 G C 0.541 175.414 174.900 -0.044 0.000 0.982 73 G CA 0.121 45.141 45.100 -0.132 0.000 0.662 73 G HN 0.600 nan 8.290 nan 0.000 0.527 74 G N -0.868 107.913 108.800 -0.031 0.000 2.616 74 G HA2 0.557 4.516 3.960 -0.001 0.000 0.268 74 G HA3 0.557 4.516 3.960 -0.001 0.000 0.268 74 G C -0.091 174.822 174.900 0.023 0.000 1.213 74 G CA -0.569 44.606 45.100 0.125 0.000 0.926 74 G HN 0.321 nan 8.290 nan 0.000 0.523 75 R N -0.150 120.360 120.500 0.016 0.000 2.439 75 R HA 0.490 4.829 4.340 -0.001 0.000 0.310 75 R C 0.024 176.281 176.300 -0.072 0.000 0.955 75 R CA -0.731 55.355 56.100 -0.023 0.000 0.853 75 R CB 1.354 31.645 30.300 -0.015 0.000 1.171 75 R HN 0.653 nan 8.270 nan 0.000 0.449 76 A N 4.749 127.504 122.820 -0.109 0.000 2.520 76 A HA 0.354 4.673 4.320 -0.001 0.000 0.245 76 A C -0.140 177.246 177.584 -0.330 0.000 1.072 76 A CA 0.214 52.087 52.037 -0.273 0.000 0.761 76 A CB 0.174 19.011 19.000 -0.271 0.000 1.004 76 A HN 0.625 nan 8.150 nan 0.000 0.499 77 L N 2.213 123.164 121.223 -0.455 0.000 2.410 77 L HA 0.565 4.904 4.340 -0.001 0.000 0.270 77 L C -1.228 175.360 176.870 -0.469 0.000 0.983 77 L CA -0.379 54.273 54.840 -0.313 0.000 0.822 77 L CB 1.953 43.931 42.059 -0.135 0.000 1.285 77 L HN 0.676 nan 8.230 nan 0.000 0.409 78 F N 1.313 121.273 119.950 0.016 0.000 2.480 78 F HA 0.564 5.090 4.527 -0.002 0.000 0.329 78 F C 0.339 176.149 175.800 0.017 0.000 1.091 78 F CA -0.539 57.472 58.000 0.018 0.000 0.972 78 F CB 1.733 40.741 39.000 0.014 0.000 1.150 78 F HN 0.348 nan 8.300 nan 0.000 0.467 79 Q N 0.749 120.671 119.800 0.203 0.000 2.495 79 Q HA 0.310 4.650 4.340 -0.001 0.000 0.283 79 Q C -1.126 174.947 176.000 0.122 0.000 1.097 79 Q CA -1.006 54.873 55.803 0.127 0.000 0.836 79 Q CB 1.497 30.283 28.738 0.080 0.000 1.426 79 Q HN 0.502 nan 8.270 nan 0.000 0.459 80 D N 0.953 121.404 120.400 0.085 0.000 2.449 80 D HA 0.079 4.719 4.640 -0.001 0.000 0.236 80 D C -0.144 176.208 176.300 0.086 0.000 1.149 80 D CA 0.477 54.521 54.000 0.073 0.000 0.878 80 D CB 0.552 41.389 40.800 0.061 0.000 1.198 80 D HN 0.213 nan 8.370 nan 0.000 0.446 81 L N 2.607 123.880 121.223 0.083 0.000 2.255 81 L HA 0.122 4.461 4.340 -0.001 0.000 0.289 81 L C 0.594 177.569 176.870 0.175 0.000 1.046 81 L CA -0.806 54.106 54.840 0.119 0.000 0.816 81 L CB 0.766 42.869 42.059 0.072 0.000 1.197 81 L HN 0.068 nan 8.230 nan 0.000 0.427 82 Q N 3.642 123.535 119.800 0.155 0.000 2.337 82 Q HA 0.067 4.406 4.340 -0.001 0.000 0.270 82 Q C -0.028 176.080 176.000 0.180 0.000 1.002 82 Q CA -0.013 55.870 55.803 0.133 0.000 0.888 82 Q CB 1.080 29.866 28.738 0.080 0.000 1.222 82 Q HN 0.507 nan 8.270 nan 0.000 0.400 83 K N 2.103 122.576 120.400 0.122 0.000 2.397 83 K HA 0.236 4.555 4.320 -0.001 0.000 0.265 83 K C -2.261 174.283 176.600 -0.094 0.000 0.982 83 K CA -1.178 55.093 56.287 -0.026 0.000 0.931 83 K CB -0.456 32.016 32.500 -0.048 0.000 0.943 83 K HN 0.171 nan 8.250 nan 0.000 0.501 84 P HA -0.069 nan 4.420 nan 0.000 0.271 84 P C 0.286 177.561 177.300 -0.042 0.000 1.233 84 P CA -0.270 62.798 63.100 -0.053 0.000 0.789 84 P CB 0.753 32.483 31.700 0.051 0.000 0.951 85 S N -0.647 115.061 115.700 0.013 0.000 2.481 85 S HA -0.048 4.421 4.470 -0.001 0.000 0.231 85 S C 0.466 174.903 174.600 -0.273 0.000 0.996 85 S CA 0.584 58.734 58.200 -0.083 0.000 0.942 85 S CB -0.393 62.798 63.200 -0.015 0.000 0.768 85 S HN 0.514 nan 8.310 nan 0.000 0.520 86 Q N -0.386 119.079 119.800 -0.558 0.000 2.423 86 Q HA 0.424 4.763 4.340 -0.001 0.000 0.278 86 Q C -0.811 174.687 176.000 -0.837 0.000 1.097 86 Q CA -0.767 54.496 55.803 -0.901 0.000 0.809 86 Q CB 1.883 29.663 28.738 -1.597 0.000 1.391 86 Q HN 0.038 nan 8.270 nan 0.000 0.428 87 D N 0.468 120.492 120.400 -0.626 0.000 2.355 87 D HA 0.059 4.698 4.640 -0.001 0.000 0.206 87 D C -0.453 175.559 176.300 -0.480 0.000 1.010 87 D CA 0.908 54.666 54.000 -0.403 0.000 0.875 87 D CB 0.813 41.479 40.800 -0.223 0.000 0.966 87 D HN 0.405 nan 8.370 nan 0.000 0.512 88 E N -0.928 118.829 120.200 -0.738 0.000 2.293 88 E HA 0.281 4.630 4.350 -0.001 0.000 0.270 88 E C -0.550 175.372 176.600 -1.130 0.000 0.879 88 E CA -0.606 55.340 56.400 -0.757 0.000 0.756 88 E CB 1.856 31.385 29.700 -0.285 0.000 1.208 88 E HN 0.010 nan 8.360 nan 0.000 0.428 89 W N 1.579 122.076 121.300 -1.338 0.000 2.846 89 W HA 0.326 4.985 4.660 -0.001 0.000 0.391 89 W C 1.011 177.276 176.519 -0.422 0.000 1.011 89 W CA 0.249 57.107 57.345 -0.813 0.000 1.832 89 W CB 1.025 30.037 29.460 -0.747 0.000 1.151 89 W HN 0.974 nan 8.180 nan 0.000 0.582 90 G N 1.186 109.884 108.800 -0.170 0.000 2.547 90 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.271 90 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.271 90 G C 0.391 175.474 174.900 0.305 0.000 1.209 90 G CA 0.327 45.495 45.100 0.114 0.000 0.959 90 G HN 0.269 nan 8.290 nan 0.000 0.563 91 T N -3.073 111.654 114.554 0.288 0.000 2.824 91 T HA 0.584 4.934 4.350 -0.001 0.000 0.277 91 T C 1.648 176.632 174.700 0.473 0.000 0.975 91 T CA 0.976 63.284 62.100 0.348 0.000 0.966 91 T CB 1.072 70.063 68.868 0.204 0.000 1.054 91 T HN 1.018 nan 8.240 nan 0.000 0.533 92 T N 2.449 117.254 114.554 0.418 0.000 2.635 92 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 92 T C -0.682 174.111 174.700 0.155 0.000 1.040 92 T CA 1.805 64.054 62.100 0.248 0.000 1.156 92 T CB -1.391 67.519 68.868 0.069 0.000 0.863 92 T HN 0.653 nan 8.240 nan 0.000 0.430 93 P HA -0.072 nan 4.420 nan 0.000 0.216 93 P C 0.928 178.297 177.300 0.115 0.000 1.150 93 P CA 1.206 64.331 63.100 0.042 0.000 0.837 93 P CB -0.112 31.592 31.700 0.007 0.000 0.786 94 D N 0.128 120.625 120.400 0.162 0.000 2.104 94 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 94 D C 2.141 178.577 176.300 0.227 0.000 0.994 94 D CA 1.793 55.897 54.000 0.173 0.000 0.830 94 D CB -0.811 40.096 40.800 0.178 0.000 0.959 94 D HN 0.106 nan 8.370 nan 0.000 0.452 95 A N 0.641 123.654 122.820 0.322 0.000 1.877 95 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 95 A C 2.185 179.958 177.584 0.315 0.000 1.186 95 A CA 1.823 54.060 52.037 0.332 0.000 0.620 95 A CB -0.565 18.774 19.000 0.565 0.000 0.822 95 A HN 0.156 nan 8.150 nan 0.000 0.443 96 M N -0.111 119.692 119.600 0.337 0.000 2.159 96 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 96 M C 1.798 178.227 176.300 0.216 0.000 1.063 96 M CA 1.739 57.225 55.300 0.309 0.000 1.110 96 M CB -0.386 32.300 32.600 0.145 0.000 1.374 96 M HN 0.387 nan 8.290 nan 0.000 0.411 97 K N -0.627 119.867 120.400 0.156 0.000 2.057 97 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 97 K C 1.992 178.665 176.600 0.122 0.000 1.049 97 K CA 1.393 57.751 56.287 0.118 0.000 0.931 97 K CB -0.433 32.121 32.500 0.091 0.000 0.714 97 K HN 0.424 nan 8.250 nan 0.000 0.440 98 A N 1.496 124.398 122.820 0.137 0.000 1.933 98 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 98 A C 2.365 179.991 177.584 0.069 0.000 1.175 98 A CA 1.862 53.966 52.037 0.111 0.000 0.628 98 A CB -0.709 18.393 19.000 0.170 0.000 0.814 98 A HN 0.337 nan 8.150 nan 0.000 0.444 99 A N -0.059 122.842 122.820 0.136 0.000 1.902 99 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 99 A C 2.107 179.813 177.584 0.203 0.000 1.181 99 A CA 1.520 53.700 52.037 0.237 0.000 0.623 99 A CB -0.585 18.767 19.000 0.585 0.000 0.818 99 A HN 0.502 nan 8.150 nan 0.000 0.443 100 I N -0.554 120.121 120.570 0.176 0.000 2.315 100 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 100 I C 2.334 178.501 176.117 0.084 0.000 1.117 100 I CA 0.893 62.270 61.300 0.128 0.000 1.404 100 I CB -0.327 37.736 38.000 0.106 0.000 1.071 100 I HN 0.145 nan 8.210 nan 0.000 0.419 101 V N 0.862 120.818 119.914 0.070 0.000 2.255 101 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 101 V C 2.451 178.560 176.094 0.026 0.000 1.051 101 V CA 1.945 64.271 62.300 0.044 0.000 1.018 101 V CB -0.602 31.247 31.823 0.043 0.000 0.641 101 V HN 0.367 nan 8.190 nan 0.000 0.445 102 L N 0.187 121.415 121.223 0.009 0.000 2.012 102 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 102 L C 2.484 179.346 176.870 -0.014 0.000 1.073 102 L CA 2.007 56.823 54.840 -0.039 0.000 0.748 102 L CB -0.848 41.126 42.059 -0.143 0.000 0.891 102 L HN 0.304 nan 8.230 nan 0.000 0.431 103 E N -0.041 120.185 120.200 0.043 0.000 2.106 103 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 103 E C 2.196 178.819 176.600 0.038 0.000 0.984 103 E CA 1.047 57.479 56.400 0.053 0.000 0.806 103 E CB -0.187 29.574 29.700 0.101 0.000 0.750 103 E HN 0.574 nan 8.360 nan 0.000 0.458 104 K N 0.875 121.300 120.400 0.041 0.000 2.103 104 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 104 K C 2.383 178.999 176.600 0.027 0.000 1.048 104 K CA 1.574 57.882 56.287 0.035 0.000 0.930 104 K CB -0.147 32.373 32.500 0.034 0.000 0.716 104 K HN 0.099 nan 8.250 nan 0.000 0.444 105 S N 1.244 116.953 115.700 0.015 0.000 2.368 105 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 105 S C 2.058 176.664 174.600 0.010 0.000 1.029 105 S CA 0.778 58.984 58.200 0.010 0.000 0.988 105 S CB -0.554 62.645 63.200 -0.001 0.000 0.838 105 S HN 0.178 nan 8.310 nan 0.000 0.462 106 L N 1.632 122.846 121.223 -0.014 0.000 2.017 106 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 106 L C 2.909 179.816 176.870 0.063 0.000 1.073 106 L CA 1.669 56.495 54.840 -0.023 0.000 0.745 106 L CB -0.863 41.100 42.059 -0.159 0.000 0.894 106 L HN 0.363 nan 8.230 nan 0.000 0.432 107 N N -0.080 118.658 118.700 0.063 0.000 2.104 107 N HA -0.255 4.484 4.740 -0.001 0.000 0.190 107 N C 1.858 177.410 175.510 0.070 0.000 1.024 107 N CA 1.338 54.438 53.050 0.082 0.000 0.853 107 N CB -0.032 38.493 38.487 0.065 0.000 1.008 107 N HN 0.175 nan 8.380 nan 0.000 0.424 108 Q N 0.062 119.893 119.800 0.052 0.000 2.124 108 Q HA 0.097 4.436 4.340 -0.001 0.000 0.202 108 Q C 1.842 177.875 176.000 0.055 0.000 0.977 108 Q CA 1.803 57.633 55.803 0.046 0.000 0.850 108 Q CB -0.628 28.130 28.738 0.034 0.000 0.901 108 Q HN 0.410 nan 8.270 nan 0.000 0.429 109 A N 0.070 122.927 122.820 0.063 0.000 1.902 109 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 109 A C 2.094 179.730 177.584 0.086 0.000 1.181 109 A CA 1.434 53.514 52.037 0.072 0.000 0.623 109 A CB -0.790 18.260 19.000 0.083 0.000 0.818 109 A HN 0.453 nan 8.150 nan 0.000 0.443 110 L N -0.716 120.573 121.223 0.110 0.000 2.042 110 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 110 L C 2.594 179.531 176.870 0.113 0.000 1.076 110 L CA 1.220 56.127 54.840 0.110 0.000 0.749 110 L CB -0.563 41.585 42.059 0.148 0.000 0.893 110 L HN 0.379 nan 8.230 nan 0.000 0.432 111 L N -0.651 120.626 121.223 0.090 0.000 2.046 111 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 111 L C 2.293 179.221 176.870 0.097 0.000 1.077 111 L CA 1.062 55.949 54.840 0.078 0.000 0.747 111 L CB -0.673 41.410 42.059 0.040 0.000 0.896 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 D N 0.088 120.532 120.400 0.074 0.000 2.123 112 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 112 D C 2.050 178.389 176.300 0.064 0.000 0.992 112 D CA 1.164 55.200 54.000 0.060 0.000 0.833 112 D CB -0.198 40.627 40.800 0.043 0.000 0.954 112 D HN 0.138 nan 8.370 nan 0.000 0.455 113 L N 0.427 121.691 121.223 0.069 0.000 2.093 113 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 113 L C 2.189 179.098 176.870 0.065 0.000 1.085 113 L CA 1.717 56.587 54.840 0.049 0.000 0.755 113 L CB -0.663 41.418 42.059 0.037 0.000 0.904 113 L HN 0.131 nan 8.230 nan 0.000 0.435 114 H N -0.126 118.961 119.070 0.029 0.000 2.319 114 H HA -0.146 4.409 4.556 -0.002 0.000 0.299 114 H C 1.959 177.303 175.328 0.026 0.000 1.092 114 H CA 1.748 57.817 56.048 0.035 0.000 1.302 114 H CB 0.111 29.896 29.762 0.039 0.000 1.373 114 H HN 0.470 nan 8.280 nan 0.000 0.497 115 A N 1.052 123.979 122.820 0.179 0.000 1.933 115 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 115 A C 2.576 180.180 177.584 0.033 0.000 1.175 115 A CA 1.479 53.582 52.037 0.111 0.000 0.628 115 A CB -0.807 18.245 19.000 0.086 0.000 0.814 115 A HN 0.420 nan 8.150 nan 0.000 0.444 116 L N 0.096 121.326 121.223 0.013 0.000 2.027 116 L HA 0.012 4.351 4.340 -0.001 0.000 0.206 116 L C 2.412 179.256 176.870 -0.043 0.000 1.074 116 L CA 2.434 57.264 54.840 -0.017 0.000 0.745 116 L CB -1.221 40.823 42.059 -0.024 0.000 0.898 116 L HN 0.286 nan 8.230 nan 0.000 0.433 117 G N -1.637 107.122 108.800 -0.068 0.000 2.440 117 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 117 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 117 G C 1.715 176.560 174.900 -0.092 0.000 1.154 117 G CA 1.037 46.081 45.100 -0.092 0.000 0.767 117 G HN 0.492 nan 8.290 nan 0.000 0.552 118 S N 0.732 116.368 115.700 -0.107 0.000 2.356 118 S HA -0.015 4.454 4.470 -0.001 0.000 0.223 118 S C 2.776 177.365 174.600 -0.018 0.000 1.032 118 S CA 1.725 59.895 58.200 -0.051 0.000 1.005 118 S CB -0.542 62.662 63.200 0.006 0.000 0.867 118 S HN 0.592 nan 8.310 nan 0.000 0.449 119 A N 0.911 123.724 122.820 -0.013 0.000 1.908 119 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 119 A C 2.081 179.655 177.584 -0.017 0.000 1.181 119 A CA 1.493 53.524 52.037 -0.009 0.000 0.627 119 A CB -0.556 18.439 19.000 -0.008 0.000 0.818 119 A HN 0.592 nan 8.150 nan 0.000 0.445 120 Q N -1.499 118.284 119.800 -0.028 0.000 2.403 120 Q HA 0.332 4.672 4.340 -0.001 0.000 0.203 120 Q C 0.694 176.683 176.000 -0.019 0.000 0.932 120 Q CA 0.646 56.431 55.803 -0.030 0.000 0.945 120 Q CB -0.269 28.439 28.738 -0.050 0.000 1.045 120 Q HN 0.966 nan 8.270 nan 0.000 0.511 121 A N 2.238 125.049 122.820 -0.014 0.000 2.610 121 A HA -0.179 4.140 4.320 -0.001 0.000 0.299 121 A C -0.222 177.366 177.584 0.006 0.000 1.487 121 A CA 0.938 52.973 52.037 -0.004 0.000 0.743 121 A CB -1.673 17.328 19.000 0.002 0.000 1.070 121 A HN 0.250 nan 8.150 nan 0.000 0.439 122 D N 0.095 120.496 120.400 0.002 0.000 2.460 122 D HA 0.384 5.023 4.640 -0.001 0.000 0.268 122 D C -0.898 175.424 176.300 0.037 0.000 1.153 122 D CA -1.494 52.528 54.000 0.036 0.000 0.929 122 D CB 0.818 41.642 40.800 0.041 0.000 1.015 122 D HN 0.266 nan 8.370 nan 0.000 0.502 123 P HA -0.156 nan 4.420 nan 0.000 0.221 123 P C 1.403 178.750 177.300 0.077 0.000 1.150 123 P CA 0.723 63.848 63.100 0.041 0.000 0.800 123 P CB 0.259 31.987 31.700 0.047 0.000 0.787 124 H N 0.440 119.530 119.070 0.033 0.000 2.353 124 H HA -0.104 4.451 4.556 -0.002 0.000 0.300 124 H C 1.910 177.293 175.328 0.091 0.000 1.090 124 H CA 1.218 57.298 56.048 0.053 0.000 1.327 124 H CB -0.496 29.280 29.762 0.023 0.000 1.383 124 H HN -0.043 nan 8.280 nan 0.000 0.508 125 L N 0.682 122.014 121.223 0.181 0.000 2.017 125 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 125 L C 2.832 179.760 176.870 0.096 0.000 1.073 125 L CA 1.671 56.600 54.840 0.148 0.000 0.745 125 L CB -1.072 41.056 42.059 0.115 0.000 0.894 125 L HN 0.321 nan 8.230 nan 0.000 0.432 126 C N -0.287 118.996 119.300 -0.029 0.000 2.429 126 C HA -0.159 4.300 4.460 -0.001 0.000 0.277 126 C C 2.508 177.537 174.990 0.064 0.000 1.262 126 C CA 1.065 59.992 59.018 -0.152 0.000 1.733 126 C CB -1.072 26.484 27.740 -0.306 0.000 2.010 126 C HN 0.734 nan 8.230 nan 0.000 0.483 127 D N -0.250 120.171 120.400 0.035 0.000 2.097 127 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 127 D C 1.886 178.190 176.300 0.007 0.000 0.989 127 D CA 1.138 55.145 54.000 0.011 0.000 0.827 127 D CB -0.373 40.401 40.800 -0.044 0.000 0.966 127 D HN 0.459 nan 8.370 nan 0.000 0.456 128 F N 0.777 120.645 119.950 -0.136 0.000 2.091 128 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 128 F C 1.879 177.773 175.800 0.158 0.000 1.103 128 F CA 1.486 59.478 58.000 -0.013 0.000 1.228 128 F CB -0.254 38.742 39.000 -0.007 0.000 0.984 128 F HN 0.029 nan 8.300 nan 0.000 0.477 129 L N -0.199 121.144 121.223 0.200 0.000 2.109 129 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 129 L C 2.362 179.316 176.870 0.141 0.000 1.086 129 L CA 1.515 56.463 54.840 0.180 0.000 0.760 129 L CB -0.723 41.479 42.059 0.239 0.000 0.910 129 L HN 0.176 nan 8.230 nan 0.000 0.437 130 E N -0.361 119.898 120.200 0.099 0.000 2.072 130 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 130 E C 2.311 178.867 176.600 -0.075 0.000 0.985 130 E CA 1.375 57.795 56.400 0.033 0.000 0.801 130 E CB 0.021 29.750 29.700 0.048 0.000 0.750 130 E HN 0.310 nan 8.360 nan 0.000 0.452 131 S N -0.177 115.399 115.700 -0.205 0.000 2.406 131 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 131 S C 1.427 175.700 174.600 -0.545 0.000 1.020 131 S CA 0.761 58.709 58.200 -0.419 0.000 0.965 131 S CB -0.024 62.806 63.200 -0.617 0.000 0.798 131 S HN 0.332 nan 8.310 nan 0.000 0.488 132 H N -1.776 117.159 119.070 -0.226 0.000 2.874 132 H HA 0.372 4.927 4.556 -0.002 0.000 0.264 132 H C 0.526 175.467 175.328 -0.646 0.000 1.007 132 H CA 0.169 55.945 56.048 -0.454 0.000 1.207 132 H CB 0.348 29.691 29.762 -0.699 0.000 1.487 132 H HN 0.391 nan 8.280 nan 0.000 0.505 133 F N -0.865 119.040 119.950 -0.076 0.000 2.334 133 F HA 0.137 4.663 4.527 -0.001 0.000 0.269 133 F C 2.088 177.901 175.800 0.022 0.000 0.879 133 F CA -0.076 57.921 58.000 -0.004 0.000 1.102 133 F CB 0.062 39.061 39.000 -0.001 0.000 1.032 133 F HN -0.147 nan 8.300 nan 0.000 0.782 134 L N 0.381 121.719 121.223 0.192 0.000 2.012 134 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 134 L C 1.899 178.799 176.870 0.051 0.000 1.073 134 L CA 2.054 56.958 54.840 0.105 0.000 0.748 134 L CB -0.487 41.600 42.059 0.046 0.000 0.891 134 L HN 0.175 nan 8.230 nan 0.000 0.431 135 D N -0.194 120.214 120.400 0.014 0.000 2.149 135 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 135 D C 2.093 178.390 176.300 -0.005 0.000 0.972 135 D CA 0.901 54.897 54.000 -0.007 0.000 0.835 135 D CB 0.163 40.946 40.800 -0.029 0.000 0.966 135 D HN 0.242 nan 8.370 nan 0.000 0.476 136 E N 0.038 120.232 120.200 -0.011 0.000 2.085 136 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 136 E C 1.929 178.543 176.600 0.023 0.000 0.994 136 E CA 0.822 57.213 56.400 -0.014 0.000 0.801 136 E CB 0.029 29.696 29.700 -0.055 0.000 0.743 136 E HN 0.343 nan 8.360 nan 0.000 0.453 137 E N 0.412 120.651 120.200 0.065 0.000 2.047 137 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 137 E C 2.328 178.955 176.600 0.045 0.000 0.987 137 E CA 0.557 57.003 56.400 0.077 0.000 0.799 137 E CB -0.295 29.473 29.700 0.112 0.000 0.752 137 E HN 0.096 nan 8.360 nan 0.000 0.449 138 V N 1.651 121.585 119.914 0.032 0.000 2.343 138 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 138 V C 2.299 178.397 176.094 0.007 0.000 1.051 138 V CA 1.781 64.091 62.300 0.017 0.000 1.036 138 V CB -0.331 31.496 31.823 0.007 0.000 0.654 138 V HN 0.230 nan 8.190 nan 0.000 0.451 139 K N -0.558 119.842 120.400 -0.000 0.000 2.057 139 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 139 K C 2.078 178.671 176.600 -0.011 0.000 1.049 139 K CA 1.549 57.829 56.287 -0.011 0.000 0.931 139 K CB -0.352 32.137 32.500 -0.019 0.000 0.714 139 K HN 0.299 nan 8.250 nan 0.000 0.440 140 L N 1.331 122.554 121.223 0.001 0.000 2.056 140 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 140 L C 1.871 178.758 176.870 0.028 0.000 1.078 140 L CA 1.461 56.306 54.840 0.008 0.000 0.749 140 L CB -0.167 41.896 42.059 0.008 0.000 0.901 140 L HN 0.118 nan 8.230 nan 0.000 0.433 141 I N -0.437 120.153 120.570 0.033 0.000 2.315 141 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 141 I C 2.434 178.561 176.117 0.016 0.000 1.117 141 I CA 1.164 62.489 61.300 0.041 0.000 1.404 141 I CB -0.341 37.684 38.000 0.042 0.000 1.071 141 I HN 0.259 nan 8.210 nan 0.000 0.419 142 K N 1.836 122.234 120.400 -0.003 0.000 2.026 142 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 142 K C 2.029 178.593 176.600 -0.060 0.000 1.048 142 K CA 1.724 57.997 56.287 -0.023 0.000 0.929 142 K CB -0.221 32.265 32.500 -0.023 0.000 0.713 142 K HN -0.071 nan 8.250 nan 0.000 0.439 143 K N 0.373 120.722 120.400 -0.084 0.000 2.063 143 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 143 K C 1.992 178.412 176.600 -0.300 0.000 1.048 143 K CA 1.989 58.148 56.287 -0.214 0.000 0.928 143 K CB -0.230 32.173 32.500 -0.161 0.000 0.713 143 K HN 0.260 nan 8.250 nan 0.000 0.442 144 M N -0.813 118.745 119.600 -0.070 0.000 2.159 144 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 144 M C 2.162 178.477 176.300 0.025 0.000 1.063 144 M CA 1.757 57.081 55.300 0.041 0.000 1.110 144 M CB -0.489 32.202 32.600 0.151 0.000 1.374 144 M HN 0.406 nan 8.290 nan 0.000 0.411 145 G N 0.152 108.952 108.800 0.001 0.000 2.402 145 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 145 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 145 G C 0.985 175.882 174.900 -0.005 0.000 1.162 145 G CA 0.913 46.016 45.100 0.006 0.000 0.777 145 G HN 0.326 nan 8.290 nan 0.000 0.539 146 D N 0.254 120.631 120.400 -0.037 0.000 2.104 146 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 146 D C 2.246 178.590 176.300 0.073 0.000 0.994 146 D CA 0.949 54.940 54.000 -0.015 0.000 0.830 146 D CB -0.380 40.380 40.800 -0.067 0.000 0.959 146 D HN 0.254 nan 8.370 nan 0.000 0.452 147 H N 0.371 119.451 119.070 0.016 0.000 2.321 147 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 147 H C 2.375 177.588 175.328 -0.191 0.000 1.087 147 H CA 0.420 56.475 56.048 0.012 0.000 1.319 147 H CB -0.804 28.957 29.762 -0.001 0.000 1.379 147 H HN 0.115 nan 8.280 nan 0.000 0.501 148 L N 0.207 121.430 121.223 0.000 0.000 2.043 148 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 148 L C 2.185 178.999 176.870 -0.093 0.000 1.075 148 L CA 1.742 56.537 54.840 -0.076 0.000 0.752 148 L CB -0.437 41.615 42.059 -0.011 0.000 0.891 148 L HN 0.302 nan 8.230 nan 0.000 0.432 149 T N -0.416 114.114 114.554 -0.041 0.000 2.746 149 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 149 T C 1.680 176.351 174.700 -0.050 0.000 1.039 149 T CA 1.384 63.465 62.100 -0.031 0.000 1.142 149 T CB -0.179 68.687 68.868 -0.004 0.000 0.866 149 T HN 0.388 nan 8.240 nan 0.000 0.444 150 N N 0.828 119.500 118.700 -0.046 0.000 2.142 150 N HA 0.035 4.774 4.740 -0.001 0.000 0.186 150 N C 1.969 177.363 175.510 -0.193 0.000 1.023 150 N CA 0.981 54.013 53.050 -0.031 0.000 0.852 150 N CB -0.230 38.355 38.487 0.164 0.000 0.998 150 N HN 0.369 nan 8.380 nan 0.000 0.424 151 I N 1.779 122.051 120.570 -0.497 0.000 2.208 151 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 151 I C 2.347 178.323 176.117 -0.235 0.000 1.097 151 I CA 1.241 62.204 61.300 -0.561 0.000 1.363 151 I CB -0.249 37.338 38.000 -0.689 0.000 1.051 151 I HN 0.124 nan 8.210 nan 0.000 0.413 152 Q N 0.097 119.801 119.800 -0.160 0.000 2.119 152 Q HA -0.215 4.124 4.340 -0.001 0.000 0.201 152 Q C 2.327 178.297 176.000 -0.050 0.000 0.972 152 Q CA 1.241 56.996 55.803 -0.080 0.000 0.847 152 Q CB -0.210 28.495 28.738 -0.055 0.000 0.903 152 Q HN 0.387 nan 8.270 nan 0.000 0.433 153 R N 0.414 120.886 120.500 -0.047 0.000 2.148 153 R HA -0.091 4.248 4.340 -0.001 0.000 0.227 153 R C 1.807 178.101 176.300 -0.010 0.000 1.103 153 R CA 0.850 56.939 56.100 -0.019 0.000 0.983 153 R CB 0.077 30.373 30.300 -0.007 0.000 0.874 153 R HN 0.226 nan 8.270 nan 0.000 0.451 154 L N -0.336 120.875 121.223 -0.021 0.000 2.168 154 L HA -0.011 4.328 4.340 -0.001 0.000 0.203 154 L C 2.124 178.996 176.870 0.005 0.000 1.078 154 L CA 0.473 55.315 54.840 0.003 0.000 0.780 154 L CB 0.053 42.121 42.059 0.014 0.000 0.939 154 L HN 0.137 nan 8.230 nan 0.000 0.451 155 V N -3.634 116.271 119.914 -0.014 0.000 3.461 155 V HA 0.175 4.294 4.120 -0.001 0.000 0.267 155 V C 2.027 178.124 176.094 0.005 0.000 1.186 155 V CA 1.010 63.311 62.300 0.002 0.000 1.154 155 V CB -0.888 30.933 31.823 -0.005 0.000 0.802 155 V HN 0.308 nan 8.190 nan 0.000 0.474 156 G N 0.909 109.708 108.800 -0.001 0.000 2.453 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.215 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.215 156 G C 1.656 176.562 174.900 0.010 0.000 1.201 156 G CA 1.187 46.289 45.100 0.004 0.000 0.784 156 G HN 0.513 nan 8.290 nan 0.000 0.545 157 S N -0.831 114.876 115.700 0.011 0.000 2.368 157 S HA -0.044 4.425 4.470 -0.001 0.000 0.226 157 S C 0.919 175.530 174.600 0.019 0.000 1.044 157 S CA 1.277 59.486 58.200 0.016 0.000 1.062 157 S CB -0.073 63.138 63.200 0.019 0.000 0.931 157 S HN 0.393 nan 8.310 nan 0.000 0.440 158 Q N -2.503 117.311 119.800 0.024 0.000 2.676 158 Q HA 0.380 4.719 4.340 -0.001 0.000 0.223 158 Q C 0.009 176.031 176.000 0.036 0.000 0.807 158 Q CA 0.135 55.954 55.803 0.027 0.000 1.097 158 Q CB 1.056 29.810 28.738 0.028 0.000 1.602 158 Q HN 0.196 nan 8.270 nan 0.000 0.514 159 A N 2.105 124.947 122.820 0.036 0.000 1.855 159 A HA -0.018 4.301 4.320 -0.001 0.000 0.215 159 A C 1.621 179.244 177.584 0.064 0.000 1.191 159 A CA 2.290 54.354 52.037 0.045 0.000 0.613 159 A CB -0.568 18.458 19.000 0.043 0.000 0.829 159 A HN 0.751 nan 8.150 nan 0.000 0.442 160 G N -0.221 108.616 108.800 0.061 0.000 2.421 160 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.216 160 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.216 160 G C 1.517 176.477 174.900 0.099 0.000 1.171 160 G CA 1.201 46.345 45.100 0.074 0.000 0.775 160 G HN 0.511 nan 8.290 nan 0.000 0.543 161 L N 1.639 122.909 121.223 0.078 0.000 2.012 161 L HA 0.069 4.408 4.340 -0.001 0.000 0.210 161 L C 2.778 179.738 176.870 0.150 0.000 1.073 161 L CA 2.638 57.541 54.840 0.106 0.000 0.748 161 L CB -1.036 41.065 42.059 0.069 0.000 0.891 161 L HN 0.168 nan 8.230 nan 0.000 0.431 162 G N -1.342 107.521 108.800 0.106 0.000 2.418 162 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.217 162 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.217 162 G C 1.488 176.465 174.900 0.128 0.000 1.158 162 G CA 0.839 45.998 45.100 0.099 0.000 0.771 162 G HN 0.527 nan 8.290 nan 0.000 0.545 163 E N -0.687 119.591 120.200 0.130 0.000 2.085 163 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 163 E C 2.036 178.754 176.600 0.198 0.000 0.994 163 E CA 1.184 57.678 56.400 0.156 0.000 0.801 163 E CB -0.379 29.415 29.700 0.156 0.000 0.743 163 E HN 0.530 nan 8.360 nan 0.000 0.453 164 Y N 0.641 120.985 120.300 0.073 0.000 2.114 164 Y HA -0.178 4.371 4.550 -0.001 0.000 0.284 164 Y C 1.855 177.776 175.900 0.036 0.000 1.143 164 Y CA 1.789 59.919 58.100 0.050 0.000 1.135 164 Y CB -0.323 38.158 38.460 0.035 0.000 0.980 164 Y HN 0.043 nan 8.280 nan 0.000 0.499 165 L N -1.166 120.090 121.223 0.056 0.000 2.042 165 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 165 L C 2.369 179.187 176.870 -0.087 0.000 1.076 165 L CA 1.676 56.482 54.840 -0.057 0.000 0.749 165 L CB -0.741 41.356 42.059 0.063 0.000 0.893 165 L HN 0.304 nan 8.230 nan 0.000 0.432 166 F N 0.821 120.692 119.950 -0.133 0.000 2.113 166 F HA -0.226 4.300 4.527 -0.001 0.000 0.297 166 F C 2.669 178.329 175.800 -0.234 0.000 1.103 166 F CA 1.750 59.649 58.000 -0.169 0.000 1.248 166 F CB -0.224 38.684 39.000 -0.153 0.000 0.999 166 F HN 0.066 nan 8.300 nan 0.000 0.475 167 E N 0.435 120.519 120.200 -0.194 0.000 2.077 167 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 167 E C 2.274 178.648 176.600 -0.377 0.000 0.989 167 E CA 1.050 57.270 56.400 -0.300 0.000 0.800 167 E CB -0.098 29.520 29.700 -0.137 0.000 0.746 167 E HN 0.310 nan 8.360 nan 0.000 0.452 168 R N -0.168 120.078 120.500 -0.423 0.000 2.090 168 R HA 0.040 4.379 4.340 -0.001 0.000 0.228 168 R C 2.415 178.523 176.300 -0.320 0.000 1.110 168 R CA 0.661 56.517 56.100 -0.406 0.000 0.973 168 R CB -0.249 29.719 30.300 -0.553 0.000 0.869 168 R HN 0.295 nan 8.270 nan 0.000 0.440 169 L N -0.959 120.068 121.223 -0.326 0.000 2.609 169 L HA 0.124 4.463 4.340 -0.001 0.000 0.230 169 L C 1.483 178.168 176.870 -0.307 0.000 1.087 169 L CA 0.431 55.118 54.840 -0.255 0.000 0.874 169 L CB 0.339 42.293 42.059 -0.175 0.000 1.114 169 L HN 0.050 nan 8.230 nan 0.000 0.488 170 T N -0.405 113.842 114.554 -0.512 0.000 3.071 170 T HA 0.274 4.623 4.350 -0.001 0.000 0.239 170 T C 0.898 175.259 174.700 -0.565 0.000 0.997 170 T CA 0.138 61.876 62.100 -0.603 0.000 1.134 170 T CB 0.385 68.632 68.868 -1.036 0.000 0.928 170 T HN -0.089 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.822 121.223 -0.669 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.556 54.840 -0.474 0.000 0.813 171 L CB 0.000 41.746 42.059 -0.521 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502