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 2w48_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDDIRLIVKI AQLYYEQDMT QAQIARELGI YRTTISRLLK RGREQGIVTI DATA SEQUENCE AINYDYNENL WLEQQLKQKF GLKEAVVAXX XXXXXXEQLS AMGQHGALLV DATA SEQUENCE DRLLEPGDII GFSWGRAVRS LVENLPQRSQ SRQVICVPII GGPSGKLESR DATA SEQUENCE YHVNTLTYGA AARLKAESHL ADFPALLDNP LIRNGIMQSQ HFKTISSYWD DATA SEQUENCE SLDVALVGIG SPAXXDGANW HAFYGSEESD DLNARHVAGD ICSRFYDING DATA SEQUENCE GXXXTNMSEK TLSIEMAKLR QARYSIGIAM GEEKYSGILG ALHGRYINCL DATA SEQUENCE VTNRETAELL LK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 D N 3.453 123.852 120.400 -0.001 0.000 2.323 5 D HA 0.122 4.762 4.640 0.000 0.000 0.239 5 D C 1.063 177.363 176.300 -0.001 0.000 1.129 5 D CA 0.642 54.642 54.000 -0.000 0.000 0.865 5 D CB -0.061 40.739 40.800 -0.001 0.000 0.913 5 D HN 0.631 nan 8.370 nan 0.000 0.517 6 D N 0.422 120.820 120.400 -0.003 0.000 2.411 6 D HA -0.173 4.467 4.640 0.000 0.000 0.226 6 D C 1.741 178.042 176.300 0.001 0.000 0.988 6 D CA 0.165 54.162 54.000 -0.004 0.000 0.938 6 D CB 0.117 40.912 40.800 -0.008 0.000 0.883 6 D HN 0.230 nan 8.370 nan 0.000 0.525 7 I N 2.010 122.583 120.570 0.005 0.000 2.185 7 I HA -0.312 3.858 4.170 0.000 0.000 0.246 7 I C 2.425 178.549 176.117 0.012 0.000 1.088 7 I CA 1.185 62.490 61.300 0.010 0.000 1.347 7 I CB -1.060 36.946 38.000 0.010 0.000 1.041 7 I HN 0.133 nan 8.210 nan 0.000 0.415 8 R N 0.542 121.047 120.500 0.008 0.000 2.159 8 R HA -0.125 4.215 4.340 0.000 0.000 0.237 8 R C 2.306 178.613 176.300 0.011 0.000 1.131 8 R CA 1.031 57.137 56.100 0.009 0.000 0.982 8 R CB -0.493 29.809 30.300 0.005 0.000 0.868 8 R HN 0.352 nan 8.270 nan 0.000 0.453 9 L N 0.727 121.955 121.223 0.008 0.000 2.068 9 L HA -0.043 4.297 4.340 0.000 0.000 0.204 9 L C 2.365 179.246 176.870 0.017 0.000 1.076 9 L CA 0.992 55.837 54.840 0.007 0.000 0.753 9 L CB -0.216 41.842 42.059 -0.003 0.000 0.910 9 L HN 0.136 nan 8.230 nan 0.000 0.439 10 I N -1.096 119.487 120.570 0.020 0.000 2.399 10 I HA -0.305 3.866 4.170 0.000 0.000 0.254 10 I C 2.438 178.590 176.117 0.058 0.000 1.146 10 I CA 0.943 62.265 61.300 0.036 0.000 1.412 10 I CB -0.388 37.633 38.000 0.036 0.000 1.076 10 I HN 0.086 nan 8.210 nan 0.000 0.432 11 V N 0.870 120.812 119.914 0.048 0.000 2.379 11 V HA -0.230 3.890 4.120 0.000 0.000 0.245 11 V C 2.510 178.640 176.094 0.059 0.000 1.044 11 V CA 1.810 64.143 62.300 0.055 0.000 1.036 11 V CB -0.242 31.603 31.823 0.038 0.000 0.664 11 V HN 0.315 nan 8.190 nan 0.000 0.453 12 K N 0.008 120.433 120.400 0.042 0.000 2.288 12 K HA -0.016 4.304 4.320 0.000 0.000 0.201 12 K C 1.797 178.422 176.600 0.043 0.000 1.048 12 K CA 1.308 57.617 56.287 0.037 0.000 0.956 12 K CB -0.253 32.259 32.500 0.021 0.000 0.746 12 K HN 0.511 nan 8.250 nan 0.000 0.461 13 I N -0.705 119.891 120.570 0.044 0.000 2.296 13 I HA -0.054 4.117 4.170 0.000 0.000 0.242 13 I C 1.667 177.829 176.117 0.075 0.000 1.087 13 I CA 1.000 62.320 61.300 0.033 0.000 1.393 13 I CB -0.159 37.841 38.000 0.001 0.000 1.093 13 I HN 0.170 nan 8.210 nan 0.000 0.421 14 A N 0.230 123.130 122.820 0.133 0.000 2.125 14 A HA -0.266 4.054 4.320 0.000 0.000 0.219 14 A C 2.186 179.938 177.584 0.278 0.000 1.156 14 A CA 1.685 53.889 52.037 0.278 0.000 0.671 14 A CB -0.682 18.565 19.000 0.412 0.000 0.794 14 A HN 0.707 nan 8.150 nan 0.000 0.459 15 Q N -0.588 119.311 119.800 0.164 0.000 2.020 15 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 15 Q C 1.443 177.504 176.000 0.101 0.000 0.982 15 Q CA 1.718 57.596 55.803 0.123 0.000 0.838 15 Q CB -0.235 28.549 28.738 0.077 0.000 0.899 15 Q HN 0.456 nan 8.270 nan 0.000 0.423 16 L N -0.214 121.058 121.223 0.081 0.000 2.395 16 L HA -0.045 4.295 4.340 0.000 0.000 0.218 16 L C 1.888 178.800 176.870 0.071 0.000 1.130 16 L CA 0.985 55.862 54.840 0.061 0.000 0.826 16 L CB -0.560 41.526 42.059 0.045 0.000 0.941 16 L HN 0.354 nan 8.230 nan 0.000 0.451 17 Y N -1.447 118.785 120.300 -0.114 0.000 2.365 17 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 17 Y C 1.408 177.089 175.900 -0.364 0.000 1.119 17 Y CA 1.149 59.076 58.100 -0.289 0.000 1.203 17 Y CB 0.049 38.232 38.460 -0.462 0.000 1.026 17 Y HN 0.178 nan 8.280 nan 0.000 0.549 18 Y N -0.782 119.466 120.300 -0.087 0.000 2.531 18 Y HA 0.276 4.826 4.550 0.001 0.000 0.249 18 Y C 1.409 177.254 175.900 -0.091 0.000 1.168 18 Y CA -0.069 57.929 58.100 -0.169 0.000 1.226 18 Y CB 0.555 38.951 38.460 -0.106 0.000 1.177 18 Y HN 0.111 nan 8.280 nan 0.000 0.527 19 E N -1.113 119.122 120.200 0.059 0.000 2.583 19 E HA 0.040 4.390 4.350 0.000 0.000 0.204 19 E C 1.335 177.944 176.600 0.015 0.000 0.860 19 E CA 0.210 56.634 56.400 0.040 0.000 1.473 19 E CB 0.463 30.195 29.700 0.054 0.000 1.469 19 E HN 0.202 nan 8.360 nan 0.000 0.788 20 Q N 0.650 120.457 119.800 0.012 0.000 2.352 20 Q HA 0.031 4.372 4.340 0.000 0.000 0.212 20 Q C -0.088 175.907 176.000 -0.009 0.000 0.888 20 Q CA 0.300 56.107 55.803 0.006 0.000 0.934 20 Q CB 0.477 29.224 28.738 0.015 0.000 1.093 20 Q HN 0.096 nan 8.270 nan 0.000 0.523 21 D N 1.001 121.381 120.400 -0.034 0.000 2.739 21 D HA -0.203 4.437 4.640 0.000 0.000 0.230 21 D C -0.554 175.742 176.300 -0.007 0.000 1.167 21 D CA 0.571 54.528 54.000 -0.071 0.000 0.640 21 D CB -0.919 39.820 40.800 -0.101 0.000 1.045 21 D HN 0.320 nan 8.370 nan 0.000 0.421 22 M N 0.714 120.328 119.600 0.025 0.000 2.364 22 M HA -0.009 4.471 4.480 0.000 0.000 0.342 22 M C 1.025 177.367 176.300 0.070 0.000 1.601 22 M CA 0.359 55.680 55.300 0.035 0.000 1.156 22 M CB 0.679 33.295 32.600 0.027 0.000 1.912 22 M HN 0.115 nan 8.290 nan 0.000 0.460 23 T N 2.661 117.251 114.554 0.060 0.000 2.716 23 T HA -0.075 4.275 4.350 0.000 0.000 0.335 23 T C 1.095 175.810 174.700 0.025 0.000 1.081 23 T CA 0.417 62.563 62.100 0.077 0.000 1.073 23 T CB 0.604 69.498 68.868 0.044 0.000 0.993 23 T HN 0.813 nan 8.240 nan 0.000 0.547 24 Q N 1.375 121.157 119.800 -0.030 0.000 2.364 24 Q HA -0.021 4.319 4.340 0.000 0.000 0.209 24 Q C 2.384 178.355 176.000 -0.048 0.000 0.977 24 Q CA 1.267 57.011 55.803 -0.098 0.000 0.885 24 Q CB -0.272 28.374 28.738 -0.154 0.000 0.941 24 Q HN 0.751 nan 8.270 nan 0.000 0.464 25 A N 0.712 123.518 122.820 -0.022 0.000 2.030 25 A HA -0.081 4.240 4.320 0.000 0.000 0.215 25 A C 1.923 179.505 177.584 -0.003 0.000 1.164 25 A CA 0.487 52.518 52.037 -0.011 0.000 0.697 25 A CB 0.037 19.032 19.000 -0.007 0.000 0.827 25 A HN 0.248 nan 8.150 nan 0.000 0.457 26 Q N -0.457 119.344 119.800 0.001 0.000 2.137 26 Q HA 0.040 4.380 4.340 0.000 0.000 0.198 26 Q C 1.825 177.827 176.000 0.004 0.000 0.960 26 Q CA 1.119 56.925 55.803 0.006 0.000 0.847 26 Q CB -0.146 28.600 28.738 0.012 0.000 0.915 26 Q HN 0.731 nan 8.270 nan 0.000 0.448 27 I N 0.357 120.925 120.570 -0.003 0.000 2.353 27 I HA -0.193 3.977 4.170 0.000 0.000 0.248 27 I C 2.368 178.479 176.117 -0.010 0.000 1.119 27 I CA 0.705 62.000 61.300 -0.009 0.000 1.417 27 I CB -0.355 37.627 38.000 -0.030 0.000 1.078 27 I HN 0.114 nan 8.210 nan 0.000 0.421 28 A N 1.270 124.086 122.820 -0.008 0.000 1.877 28 A HA -0.183 4.137 4.320 0.000 0.000 0.216 28 A C 2.423 180.017 177.584 0.017 0.000 1.186 28 A CA 1.523 53.565 52.037 0.009 0.000 0.620 28 A CB -0.490 18.522 19.000 0.020 0.000 0.822 28 A HN 0.319 nan 8.150 nan 0.000 0.443 29 R N -0.990 119.519 120.500 0.014 0.000 2.119 29 R HA 0.010 4.350 4.340 0.000 0.000 0.222 29 R C 2.167 178.473 176.300 0.009 0.000 1.088 29 R CA 0.981 57.090 56.100 0.015 0.000 0.984 29 R CB -0.176 30.132 30.300 0.013 0.000 0.884 29 R HN 0.629 nan 8.270 nan 0.000 0.447 30 E N 0.758 120.961 120.200 0.006 0.000 2.072 30 E HA -0.081 4.270 4.350 0.000 0.000 0.190 30 E C 1.132 177.732 176.600 0.000 0.000 0.982 30 E CA 0.868 57.270 56.400 0.004 0.000 0.803 30 E CB 0.250 29.953 29.700 0.004 0.000 0.755 30 E HN 0.252 nan 8.360 nan 0.000 0.453 31 L N -0.216 121.006 121.223 -0.002 0.000 2.741 31 L HA 0.253 4.593 4.340 0.000 0.000 0.237 31 L C 0.917 177.778 176.870 -0.015 0.000 1.178 31 L CA 0.128 54.963 54.840 -0.009 0.000 0.973 31 L CB 0.545 42.597 42.059 -0.011 0.000 1.255 31 L HN 0.187 nan 8.230 nan 0.000 0.498 32 G N 1.108 109.905 108.800 -0.006 0.000 2.283 32 G HA2 -0.258 3.702 3.960 0.000 0.000 0.280 32 G HA3 -0.258 3.702 3.960 0.000 0.000 0.280 32 G C 0.191 175.077 174.900 -0.024 0.000 1.029 32 G CA 0.074 45.170 45.100 -0.006 0.000 0.840 32 G HN 0.256 nan 8.290 nan 0.000 0.505 33 I N 0.049 120.611 120.570 -0.013 0.000 2.437 33 I HA 0.314 4.485 4.170 0.000 0.000 0.298 33 I C 0.637 176.806 176.117 0.087 0.000 0.984 33 I CA -1.835 59.445 61.300 -0.033 0.000 1.214 33 I CB 0.811 38.789 38.000 -0.037 0.000 1.365 33 I HN -0.043 nan 8.210 nan 0.000 0.469 34 Y N 5.015 125.302 120.300 -0.022 0.000 2.865 34 Y HA -0.038 4.513 4.550 0.000 0.000 0.338 34 Y C 1.786 177.666 175.900 -0.032 0.000 1.269 34 Y CA 0.218 58.303 58.100 -0.024 0.000 1.585 34 Y CB -0.100 38.347 38.460 -0.021 0.000 1.224 34 Y HN 0.466 nan 8.280 nan 0.000 0.554 35 R N 0.843 121.412 120.500 0.116 0.000 2.303 35 R HA -0.141 4.199 4.340 0.000 0.000 0.225 35 R C 1.959 178.267 176.300 0.014 0.000 1.114 35 R CA 1.349 57.468 56.100 0.031 0.000 1.007 35 R CB -0.085 30.216 30.300 0.001 0.000 0.861 35 R HN 0.616 nan 8.270 nan 0.000 0.471 36 T N -0.403 114.176 114.554 0.042 0.000 3.043 36 T HA -0.041 4.309 4.350 0.000 0.000 0.263 36 T C 1.805 176.527 174.700 0.036 0.000 1.094 36 T CA 1.428 63.541 62.100 0.021 0.000 1.127 36 T CB 0.095 68.966 68.868 0.006 0.000 0.905 36 T HN 0.448 nan 8.240 nan 0.000 0.490 37 T N -0.839 113.758 114.554 0.071 0.000 3.057 37 T HA 0.204 4.554 4.350 0.000 0.000 0.254 37 T C 1.837 176.535 174.700 -0.003 0.000 1.094 37 T CA -0.129 61.995 62.100 0.040 0.000 1.088 37 T CB -0.221 68.676 68.868 0.049 0.000 0.934 37 T HN 0.239 nan 8.240 nan 0.000 0.497 38 I N 2.532 123.093 120.570 -0.016 0.000 2.493 38 I HA -0.050 4.120 4.170 0.000 0.000 0.254 38 I C 2.237 178.290 176.117 -0.107 0.000 1.160 38 I CA 0.887 62.150 61.300 -0.063 0.000 1.445 38 I CB -1.109 36.847 38.000 -0.073 0.000 1.086 38 I HN 0.327 nan 8.210 nan 0.000 0.433 39 S N -0.164 115.483 115.700 -0.088 0.000 2.478 39 S HA 0.022 4.493 4.470 0.000 0.000 0.222 39 S C 2.036 176.598 174.600 -0.062 0.000 1.008 39 S CA 0.131 58.269 58.200 -0.104 0.000 0.928 39 S CB 0.067 63.219 63.200 -0.081 0.000 0.781 39 S HN 0.369 nan 8.310 nan 0.000 0.518 40 R N 1.068 121.546 120.500 -0.036 0.000 2.090 40 R HA 0.134 4.475 4.340 0.000 0.000 0.228 40 R C 2.008 178.301 176.300 -0.011 0.000 1.110 40 R CA 0.725 56.815 56.100 -0.016 0.000 0.973 40 R CB -0.246 30.051 30.300 -0.005 0.000 0.869 40 R HN 0.343 nan 8.270 nan 0.000 0.440 41 L N 0.617 121.830 121.223 -0.017 0.000 2.005 41 L HA -0.207 4.133 4.340 0.000 0.000 0.207 41 L C 2.367 179.245 176.870 0.012 0.000 1.072 41 L CA 1.260 56.097 54.840 -0.004 0.000 0.744 41 L CB -0.499 41.555 42.059 -0.008 0.000 0.895 41 L HN 0.257 nan 8.230 nan 0.000 0.433 42 L N 0.189 121.417 121.223 0.007 0.000 1.955 42 L HA -0.267 4.073 4.340 0.000 0.000 0.213 42 L C 2.824 179.729 176.870 0.059 0.000 1.072 42 L CA 2.007 56.881 54.840 0.057 0.000 0.755 42 L CB -1.006 41.085 42.059 0.054 0.000 0.888 42 L HN 0.388 nan 8.230 nan 0.000 0.432 43 K N 0.827 121.249 120.400 0.037 0.000 2.002 43 K HA -0.206 4.114 4.320 0.000 0.000 0.209 43 K C 2.175 178.794 176.600 0.032 0.000 1.048 43 K CA 1.506 57.817 56.287 0.039 0.000 0.930 43 K CB -0.432 32.083 32.500 0.024 0.000 0.714 43 K HN 0.244 nan 8.250 nan 0.000 0.438 44 R N 0.575 121.088 120.500 0.022 0.000 2.120 44 R HA -0.063 4.277 4.340 0.000 0.000 0.234 44 R C 2.640 178.952 176.300 0.021 0.000 1.123 44 R CA 1.234 57.346 56.100 0.018 0.000 0.975 44 R CB -0.637 29.671 30.300 0.013 0.000 0.866 44 R HN 0.570 nan 8.270 nan 0.000 0.446 45 G N 1.199 110.015 108.800 0.027 0.000 2.442 45 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 45 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 45 G C 1.266 176.181 174.900 0.026 0.000 1.141 45 G CA 0.369 45.485 45.100 0.027 0.000 0.763 45 G HN 0.280 nan 8.290 nan 0.000 0.554 46 R N 0.242 120.761 120.500 0.031 0.000 2.371 46 R HA -0.075 4.265 4.340 0.000 0.000 0.226 46 R C 2.200 178.512 176.300 0.019 0.000 1.132 46 R CA 0.953 57.068 56.100 0.026 0.000 1.027 46 R CB -0.160 30.160 30.300 0.034 0.000 0.848 46 R HN 0.514 nan 8.270 nan 0.000 0.479 47 E N 0.792 121.003 120.200 0.018 0.000 2.106 47 E HA -0.136 4.215 4.350 0.000 0.000 0.192 47 E C 0.092 176.699 176.600 0.012 0.000 0.984 47 E CA 0.874 57.283 56.400 0.014 0.000 0.806 47 E CB 0.381 30.089 29.700 0.013 0.000 0.750 47 E HN 0.170 nan 8.360 nan 0.000 0.458 48 Q N -1.020 118.787 119.800 0.011 0.000 2.444 48 Q HA 0.291 4.632 4.340 0.000 0.000 0.239 48 Q C 0.264 176.269 176.000 0.009 0.000 0.853 48 Q CA 0.020 55.828 55.803 0.009 0.000 0.856 48 Q CB 0.497 29.240 28.738 0.008 0.000 1.413 48 Q HN 0.188 nan 8.270 nan 0.000 0.437 49 G N 3.899 112.702 108.800 0.006 0.000 2.634 49 G HA2 -0.384 3.577 3.960 0.000 0.000 0.309 49 G HA3 -0.384 3.577 3.960 0.000 0.000 0.309 49 G C 0.674 175.579 174.900 0.008 0.000 1.265 49 G CA 0.673 45.776 45.100 0.004 0.000 0.998 49 G HN 1.396 nan 8.290 nan 0.000 0.551 50 I N -1.746 118.831 120.570 0.011 0.000 6.267 50 I HA -0.180 3.990 4.170 0.000 0.000 0.126 50 I C 0.679 176.810 176.117 0.024 0.000 1.812 50 I CA 0.837 62.149 61.300 0.020 0.000 2.110 50 I CB -1.687 36.326 38.000 0.023 0.000 3.441 50 I HN 1.929 nan 8.210 nan 0.000 0.191 51 V N 0.360 120.279 119.914 0.009 0.000 3.233 51 V HA -0.146 3.975 4.120 0.000 0.000 0.449 51 V C 0.497 176.571 176.094 -0.033 0.000 0.681 51 V CA 1.009 63.302 62.300 -0.011 0.000 1.970 51 V CB -0.327 31.498 31.823 0.004 0.000 2.439 51 V HN 0.722 nan 8.190 nan 0.000 0.492 52 T N 5.981 120.508 114.554 -0.045 0.000 2.823 52 T HA 0.860 5.210 4.350 0.000 0.000 0.279 52 T C -0.303 174.347 174.700 -0.082 0.000 0.998 52 T CA -0.472 61.600 62.100 -0.047 0.000 0.994 52 T CB 2.319 71.172 68.868 -0.025 0.000 0.960 52 T HN 1.546 nan 8.240 nan 0.000 0.448 53 I N 0.764 121.276 120.570 -0.096 0.000 2.441 53 I HA 0.792 4.962 4.170 0.000 0.000 0.295 53 I C -0.688 175.383 176.117 -0.077 0.000 0.994 53 I CA -1.450 59.777 61.300 -0.122 0.000 1.144 53 I CB 0.763 38.663 38.000 -0.167 0.000 1.314 53 I HN 0.943 nan 8.210 nan 0.000 0.445 54 A N 7.997 130.772 122.820 -0.075 0.000 2.318 54 A HA 0.723 5.043 4.320 0.000 0.000 0.324 54 A C -0.614 176.911 177.584 -0.098 0.000 1.170 54 A CA -0.724 51.279 52.037 -0.057 0.000 0.810 54 A CB 0.937 19.915 19.000 -0.035 0.000 1.198 54 A HN 0.894 nan 8.150 nan 0.000 0.484 55 I N 2.839 123.328 120.570 -0.135 0.000 2.406 55 I HA 0.354 4.524 4.170 0.000 0.000 0.290 55 I C -0.844 175.052 176.117 -0.368 0.000 0.999 55 I CA -0.731 60.408 61.300 -0.268 0.000 1.124 55 I CB 1.415 39.190 38.000 -0.375 0.000 1.289 55 I HN 0.684 nan 8.210 nan 0.000 0.441 56 N N 6.615 125.145 118.700 -0.284 0.000 2.408 56 N HA 0.115 4.856 4.740 0.000 0.000 0.257 56 N C -0.176 175.192 175.510 -0.237 0.000 1.064 56 N CA 0.211 53.165 53.050 -0.160 0.000 0.952 56 N CB 0.654 39.137 38.487 -0.007 0.000 1.093 56 N HN 0.611 nan 8.380 nan 0.000 0.490 57 Y N 1.047 121.364 120.300 0.028 0.000 2.286 57 Y HA -0.048 4.502 4.550 0.001 0.000 0.293 57 Y C 0.266 176.203 175.900 0.061 0.000 1.124 57 Y CA 0.580 58.697 58.100 0.028 0.000 1.178 57 Y CB 0.166 38.636 38.460 0.017 0.000 1.010 57 Y HN 0.526 nan 8.280 nan 0.000 0.536 58 D N -0.711 119.812 120.400 0.204 0.000 2.467 58 D HA 0.180 4.820 4.640 0.000 0.000 0.220 58 D C -1.087 175.310 176.300 0.161 0.000 1.103 58 D CA -0.370 53.722 54.000 0.154 0.000 0.886 58 D CB -0.029 40.838 40.800 0.111 0.000 1.025 58 D HN 0.187 nan 8.370 nan 0.000 0.514 59 Y N 1.495 121.808 120.300 0.022 0.000 2.499 59 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 59 Y C -1.343 174.572 175.900 0.025 0.000 0.987 59 Y CA -1.305 56.797 58.100 0.005 0.000 1.044 59 Y CB 2.048 40.482 38.460 -0.044 0.000 1.245 59 Y HN 0.294 nan 8.280 nan 0.000 0.461 60 N N 4.807 123.167 118.700 -0.567 0.000 2.569 60 N HA 0.104 4.845 4.740 0.000 0.000 0.254 60 N C 0.346 175.582 175.510 -0.458 0.000 1.004 60 N CA -0.074 52.767 53.050 -0.349 0.000 0.904 60 N CB 1.206 39.581 38.487 -0.186 0.000 1.165 60 N HN 1.077 nan 8.380 nan 0.000 0.513 61 E N 3.123 123.248 120.200 -0.124 0.000 2.038 61 E HA -0.226 4.125 4.350 0.000 0.000 0.195 61 E C 0.757 177.434 176.600 0.127 0.000 1.000 61 E CA 1.405 57.871 56.400 0.110 0.000 0.803 61 E CB 0.177 30.009 29.700 0.219 0.000 0.750 61 E HN 0.490 nan 8.360 nan 0.000 0.448 62 N N 0.872 119.618 118.700 0.076 0.000 2.061 62 N HA -0.204 4.536 4.740 0.000 0.000 0.193 62 N C 1.980 177.520 175.510 0.050 0.000 1.030 62 N CA 1.051 54.144 53.050 0.072 0.000 0.856 62 N CB -0.537 37.986 38.487 0.060 0.000 1.023 62 N HN 0.260 nan 8.380 nan 0.000 0.424 63 L N -0.700 120.530 121.223 0.011 0.000 2.012 63 L HA -0.196 4.144 4.340 0.000 0.000 0.210 63 L C 2.266 179.144 176.870 0.013 0.000 1.073 63 L CA 1.440 56.274 54.840 -0.010 0.000 0.748 63 L CB -0.298 41.733 42.059 -0.047 0.000 0.891 63 L HN 0.299 nan 8.230 nan 0.000 0.431 64 W N 0.573 121.780 121.300 -0.155 0.000 2.338 64 W HA -0.250 4.410 4.660 0.000 0.000 0.304 64 W C 2.297 178.806 176.519 -0.016 0.000 1.212 64 W CA 1.780 59.072 57.345 -0.088 0.000 1.264 64 W CB -0.317 29.102 29.460 -0.068 0.000 1.142 64 W HN 0.055 nan 8.180 nan 0.000 0.512 65 L N 0.344 121.594 121.223 0.045 0.000 2.131 65 L HA -0.218 4.123 4.340 0.000 0.000 0.210 65 L C 2.391 179.169 176.870 -0.154 0.000 1.092 65 L CA 1.727 56.509 54.840 -0.096 0.000 0.759 65 L CB -0.911 41.194 42.059 0.076 0.000 0.903 65 L HN 0.080 nan 8.230 nan 0.000 0.435 66 E N -0.009 120.134 120.200 -0.095 0.000 2.031 66 E HA -0.276 4.075 4.350 0.000 0.000 0.193 66 E C 2.217 178.740 176.600 -0.129 0.000 0.994 66 E CA 1.360 57.711 56.400 -0.081 0.000 0.800 66 E CB -0.173 29.498 29.700 -0.048 0.000 0.752 66 E HN 0.567 nan 8.360 nan 0.000 0.447 67 Q N 0.376 120.066 119.800 -0.183 0.000 2.135 67 Q HA -0.195 4.146 4.340 0.000 0.000 0.204 67 Q C 2.308 178.143 176.000 -0.275 0.000 0.981 67 Q CA 1.046 56.728 55.803 -0.202 0.000 0.856 67 Q CB -0.018 28.598 28.738 -0.203 0.000 0.902 67 Q HN 0.201 nan 8.270 nan 0.000 0.425 68 Q N 0.458 119.982 119.800 -0.459 0.000 2.084 68 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 68 Q C 2.173 178.032 176.000 -0.235 0.000 0.978 68 Q CA 1.173 56.689 55.803 -0.478 0.000 0.844 68 Q CB -0.231 28.036 28.738 -0.785 0.000 0.898 68 Q HN 0.445 nan 8.270 nan 0.000 0.426 69 L N 0.298 121.444 121.223 -0.130 0.000 2.056 69 L HA -0.184 4.157 4.340 0.000 0.000 0.207 69 L C 2.367 179.284 176.870 0.078 0.000 1.078 69 L CA 1.174 56.049 54.840 0.058 0.000 0.749 69 L CB -0.255 41.843 42.059 0.065 0.000 0.901 69 L HN 0.175 nan 8.230 nan 0.000 0.433 70 K N -0.517 119.876 120.400 -0.013 0.000 2.057 70 K HA -0.237 4.083 4.320 0.000 0.000 0.207 70 K C 2.149 178.732 176.600 -0.028 0.000 1.049 70 K CA 1.323 57.607 56.287 -0.005 0.000 0.931 70 K CB -0.131 32.349 32.500 -0.033 0.000 0.714 70 K HN 0.282 nan 8.250 nan 0.000 0.440 71 Q N 1.157 120.905 119.800 -0.087 0.000 2.020 71 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 71 Q C 2.186 178.098 176.000 -0.146 0.000 0.982 71 Q CA 1.642 57.382 55.803 -0.106 0.000 0.838 71 Q CB 0.037 28.697 28.738 -0.131 0.000 0.899 71 Q HN 0.151 nan 8.270 nan 0.000 0.423 72 K N -0.681 119.576 120.400 -0.237 0.000 2.103 72 K HA -0.156 4.164 4.320 0.000 0.000 0.207 72 K C 1.115 177.370 176.600 -0.574 0.000 1.048 72 K CA 1.536 57.536 56.287 -0.478 0.000 0.930 72 K CB 0.004 32.059 32.500 -0.741 0.000 0.716 72 K HN 0.177 nan 8.250 nan 0.000 0.444 73 F N -0.885 119.034 119.950 -0.051 0.000 2.682 73 F HA 0.292 4.819 4.527 0.000 0.000 0.308 73 F C 0.936 176.706 175.800 -0.050 0.000 1.093 73 F CA 0.039 58.010 58.000 -0.048 0.000 1.244 73 F CB 1.337 40.292 39.000 -0.074 0.000 1.052 73 F HN 0.157 nan 8.300 nan 0.000 0.573 74 G N 2.255 111.098 108.800 0.073 0.000 2.295 74 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 74 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 74 G C -0.064 174.863 174.900 0.044 0.000 1.055 74 G CA -0.224 44.897 45.100 0.036 0.000 0.922 74 G HN 0.285 nan 8.290 nan 0.000 0.503 75 L N -0.750 120.507 121.223 0.056 0.000 2.349 75 L HA 0.301 4.642 4.340 0.000 0.000 0.275 75 L C 1.870 178.758 176.870 0.030 0.000 1.115 75 L CA -0.641 54.221 54.840 0.036 0.000 0.820 75 L CB 0.850 42.925 42.059 0.028 0.000 1.135 75 L HN 0.132 nan 8.230 nan 0.000 0.445 76 K N 1.519 121.949 120.400 0.050 0.000 2.147 76 K HA -0.040 4.280 4.320 0.000 0.000 0.205 76 K C -0.058 176.563 176.600 0.035 0.000 1.049 76 K CA 1.111 57.444 56.287 0.077 0.000 0.936 76 K CB 0.151 32.765 32.500 0.190 0.000 0.722 76 K HN 0.622 nan 8.250 nan 0.000 0.446 77 E N -1.642 118.558 120.200 0.001 0.000 2.429 77 E HA 0.574 4.924 4.350 0.000 0.000 0.280 77 E C -1.645 174.928 176.600 -0.046 0.000 1.068 77 E CA -0.812 55.563 56.400 -0.042 0.000 0.837 77 E CB 2.057 31.697 29.700 -0.101 0.000 1.357 77 E HN 0.042 nan 8.360 nan 0.000 0.455 78 A N 0.398 123.187 122.820 -0.050 0.000 2.605 78 A HA 0.633 4.953 4.320 0.000 0.000 0.294 78 A C -1.585 175.978 177.584 -0.035 0.000 1.062 78 A CA -0.543 51.468 52.037 -0.044 0.000 0.682 78 A CB 1.906 20.886 19.000 -0.033 0.000 1.278 78 A HN 0.559 nan 8.150 nan 0.000 0.410 79 V N 0.827 120.727 119.914 -0.024 0.000 2.569 79 V HA 0.785 4.905 4.120 0.000 0.000 0.301 79 V C -1.298 174.802 176.094 0.010 0.000 1.044 79 V CA -0.484 61.820 62.300 0.006 0.000 0.874 79 V CB 1.297 33.138 31.823 0.030 0.000 1.002 79 V HN 1.035 nan 8.190 nan 0.000 0.424 80 V N 6.076 126.003 119.914 0.022 0.000 2.483 80 V HA 0.965 5.085 4.120 0.000 0.000 0.295 80 V C 0.719 176.823 176.094 0.017 0.000 1.035 80 V CA 0.434 62.743 62.300 0.015 0.000 0.896 80 V CB 1.144 32.980 31.823 0.022 0.000 0.986 80 V HN 1.385 nan 8.190 nan 0.000 0.447 91 Q N 0.379 120.174 119.800 -0.008 0.000 2.373 91 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 91 Q C 1.205 177.190 176.000 -0.025 0.000 0.942 91 Q CA 0.168 55.959 55.803 -0.020 0.000 0.953 91 Q CB 0.056 28.780 28.738 -0.022 0.000 1.022 91 Q HN 0.229 nan 8.270 nan 0.000 0.502 92 L N 0.464 121.680 121.223 -0.012 0.000 2.191 92 L HA -0.077 4.264 4.340 0.000 0.000 0.212 92 L C 2.204 179.071 176.870 -0.004 0.000 1.103 92 L CA 1.720 56.555 54.840 -0.007 0.000 0.769 92 L CB -0.730 41.333 42.059 0.007 0.000 0.908 92 L HN 0.373 nan 8.230 nan 0.000 0.438 93 S N -1.105 114.593 115.700 -0.002 0.000 2.387 93 S HA -0.067 4.403 4.470 0.000 0.000 0.226 93 S C 2.157 176.742 174.600 -0.025 0.000 1.026 93 S CA 0.942 59.144 58.200 0.002 0.000 0.972 93 S CB -0.214 62.992 63.200 0.010 0.000 0.814 93 S HN 0.622 nan 8.310 nan 0.000 0.477 94 A N 1.531 124.312 122.820 -0.065 0.000 1.902 94 A HA -0.054 4.266 4.320 0.000 0.000 0.217 94 A C 2.211 179.672 177.584 -0.205 0.000 1.181 94 A CA 1.668 53.609 52.037 -0.160 0.000 0.623 94 A CB -0.669 18.228 19.000 -0.172 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.443 95 M N -0.585 118.947 119.600 -0.114 0.000 2.080 95 M HA -0.113 4.367 4.480 0.000 0.000 0.260 95 M C 2.360 178.650 176.300 -0.017 0.000 1.068 95 M CA 1.498 56.756 55.300 -0.069 0.000 1.109 95 M CB -0.764 31.812 32.600 -0.040 0.000 1.342 95 M HN 0.512 nan 8.290 nan 0.000 0.405 96 G N 0.016 108.816 108.800 -0.000 0.000 2.513 96 G HA2 -0.268 3.693 3.960 0.000 0.000 0.219 96 G HA3 -0.268 3.693 3.960 0.000 0.000 0.219 96 G C 1.398 176.334 174.900 0.060 0.000 1.160 96 G CA 0.953 46.073 45.100 0.033 0.000 0.767 96 G HN 0.533 nan 8.290 nan 0.000 0.571 97 Q N -0.788 119.058 119.800 0.076 0.000 2.079 97 Q HA -0.097 4.244 4.340 0.000 0.000 0.200 97 Q C 2.454 178.601 176.000 0.245 0.000 0.974 97 Q CA 1.358 57.254 55.803 0.154 0.000 0.840 97 Q CB -0.160 28.696 28.738 0.197 0.000 0.898 97 Q HN 0.562 nan 8.270 nan 0.000 0.430 98 H N -0.414 118.654 119.070 -0.004 0.000 2.403 98 H HA 0.036 4.593 4.556 0.001 0.000 0.298 98 H C 2.121 177.436 175.328 -0.022 0.000 1.059 98 H CA 1.104 57.144 56.048 -0.013 0.000 1.363 98 H CB -0.756 28.998 29.762 -0.014 0.000 1.410 98 H HN 0.354 nan 8.280 nan 0.000 0.528 99 G N 0.722 109.588 108.800 0.110 0.000 2.514 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 99 G C 2.012 176.926 174.900 0.023 0.000 1.198 99 G CA 1.679 46.802 45.100 0.038 0.000 0.780 99 G HN 0.545 nan 8.290 nan 0.000 0.565 100 A N 0.526 123.371 122.820 0.042 0.000 1.927 100 A HA -0.087 4.234 4.320 0.000 0.000 0.220 100 A C 2.493 180.083 177.584 0.010 0.000 1.185 100 A CA 1.793 53.850 52.037 0.034 0.000 0.639 100 A CB -0.489 18.540 19.000 0.048 0.000 0.820 100 A HN 0.400 nan 8.150 nan 0.000 0.451 101 L N -1.449 119.776 121.223 0.003 0.000 2.027 101 L HA -0.154 4.186 4.340 0.000 0.000 0.206 101 L C 2.532 179.373 176.870 -0.048 0.000 1.074 101 L CA 1.168 55.989 54.840 -0.031 0.000 0.745 101 L CB -0.588 41.429 42.059 -0.068 0.000 0.898 101 L HN 0.476 nan 8.230 nan 0.000 0.433 102 L N -0.382 120.810 121.223 -0.052 0.000 2.013 102 L HA -0.201 4.139 4.340 0.000 0.000 0.212 102 L C 2.359 179.164 176.870 -0.109 0.000 1.073 102 L CA 1.770 56.556 54.840 -0.089 0.000 0.753 102 L CB -0.443 41.563 42.059 -0.088 0.000 0.890 102 L HN -0.058 nan 8.230 nan 0.000 0.432 103 V N -0.203 119.666 119.914 -0.074 0.000 2.515 103 V HA -0.239 3.882 4.120 0.000 0.000 0.250 103 V C 2.361 178.431 176.094 -0.039 0.000 1.058 103 V CA 1.790 64.050 62.300 -0.066 0.000 1.064 103 V CB -0.713 31.089 31.823 -0.035 0.000 0.675 103 V HN 0.572 nan 8.190 nan 0.000 0.461 104 D N 0.342 120.725 120.400 -0.027 0.000 2.097 104 D HA -0.196 4.444 4.640 0.000 0.000 0.197 104 D C 2.356 178.642 176.300 -0.022 0.000 0.984 104 D CA 1.262 55.254 54.000 -0.014 0.000 0.826 104 D CB -0.172 40.622 40.800 -0.011 0.000 0.973 104 D HN 0.290 nan 8.370 nan 0.000 0.460 105 R N -0.219 120.255 120.500 -0.043 0.000 2.120 105 R HA -0.119 4.221 4.340 0.000 0.000 0.234 105 R C 1.933 178.205 176.300 -0.045 0.000 1.123 105 R CA 0.691 56.764 56.100 -0.046 0.000 0.975 105 R CB -0.160 30.099 30.300 -0.067 0.000 0.866 105 R HN 0.175 nan 8.270 nan 0.000 0.446 106 L N 0.788 121.966 121.223 -0.075 0.000 2.341 106 L HA 0.141 4.482 4.340 0.000 0.000 0.214 106 L C 0.748 177.653 176.870 0.059 0.000 1.115 106 L CA 0.677 55.474 54.840 -0.071 0.000 0.820 106 L CB -0.206 41.687 42.059 -0.276 0.000 0.944 106 L HN 0.098 nan 8.230 nan 0.000 0.452 107 L N 0.764 122.009 121.223 0.036 0.000 2.455 107 L HA 0.070 4.410 4.340 0.000 0.000 0.272 107 L C 0.250 177.156 176.870 0.059 0.000 1.174 107 L CA 0.253 55.127 54.840 0.058 0.000 0.869 107 L CB 0.341 42.425 42.059 0.042 0.000 1.130 107 L HN 0.203 nan 8.230 nan 0.000 0.474 108 E N 4.511 124.751 120.200 0.067 0.000 2.212 108 E HA 0.381 4.731 4.350 0.000 0.000 0.268 108 E C -2.388 174.241 176.600 0.047 0.000 0.902 108 E CA -2.154 54.277 56.400 0.053 0.000 0.779 108 E CB 1.597 31.329 29.700 0.053 0.000 1.172 108 E HN 0.305 nan 8.360 nan 0.000 0.409 109 P HA -0.075 nan 4.420 nan 0.000 0.266 109 P C 0.692 178.018 177.300 0.043 0.000 1.186 109 P CA 1.100 64.223 63.100 0.039 0.000 0.767 109 P CB 0.307 32.026 31.700 0.031 0.000 0.820 110 G N 0.947 109.778 108.800 0.051 0.000 2.162 110 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 110 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 110 G C -0.011 174.931 174.900 0.069 0.000 0.976 110 G CA -0.141 44.994 45.100 0.058 0.000 0.655 110 G HN 0.505 nan 8.290 nan 0.000 0.533 111 D N -0.137 120.305 120.400 0.070 0.000 2.339 111 D HA 0.506 5.146 4.640 0.000 0.000 0.245 111 D C 0.858 177.218 176.300 0.101 0.000 1.115 111 D CA 0.012 54.057 54.000 0.076 0.000 0.917 111 D CB 0.778 41.620 40.800 0.070 0.000 1.192 111 D HN 0.245 nan 8.370 nan 0.000 0.428 112 I N 2.974 123.611 120.570 0.110 0.000 2.371 112 I HA 0.216 4.386 4.170 0.000 0.000 0.282 112 I C -0.352 175.827 176.117 0.104 0.000 1.031 112 I CA -0.662 60.723 61.300 0.142 0.000 1.180 112 I CB 0.647 38.770 38.000 0.205 0.000 1.336 112 I HN 0.083 nan 8.210 nan 0.000 0.467 113 I N 5.581 126.211 120.570 0.099 0.000 2.395 113 I HA 0.421 4.591 4.170 0.000 0.000 0.289 113 I C 0.954 177.079 176.117 0.013 0.000 1.023 113 I CA 0.097 61.392 61.300 -0.008 0.000 1.350 113 I CB 0.988 38.957 38.000 -0.051 0.000 1.409 113 I HN 0.490 nan 8.210 nan 0.000 0.507 114 G N 5.146 113.865 108.800 -0.136 0.000 2.417 114 G HA2 0.746 4.706 3.960 0.000 0.000 0.334 114 G HA3 0.746 4.706 3.960 0.000 0.000 0.334 114 G C -1.180 173.540 174.900 -0.300 0.000 1.150 114 G CA -0.380 44.705 45.100 -0.024 0.000 0.923 114 G HN 0.352 nan 8.290 nan 0.000 0.485 115 F N 0.003 119.976 119.950 0.038 0.000 2.563 115 F HA 0.629 5.156 4.527 0.000 0.000 0.316 115 F C 0.683 176.497 175.800 0.023 0.000 1.076 115 F CA -0.675 57.346 58.000 0.035 0.000 0.921 115 F CB 2.704 41.747 39.000 0.071 0.000 1.209 115 F HN 0.531 nan 8.300 nan 0.000 0.462 116 S N 1.679 117.468 115.700 0.148 0.000 2.623 116 S HA 0.525 4.996 4.470 0.000 0.000 0.287 116 S C -1.058 173.636 174.600 0.158 0.000 1.123 116 S CA -0.657 57.564 58.200 0.034 0.000 1.016 116 S CB 0.728 63.806 63.200 -0.204 0.000 1.233 116 S HN 0.649 nan 8.310 nan 0.000 0.512 117 W N -0.176 121.197 121.300 0.122 0.000 2.758 117 W HA 0.669 5.330 4.660 0.001 0.000 0.355 117 W C 0.032 176.609 176.519 0.097 0.000 1.223 117 W CA -0.500 56.925 57.345 0.134 0.000 1.182 117 W CB -0.292 29.243 29.460 0.125 0.000 1.464 117 W HN 1.124 nan 8.180 nan 0.000 0.630 118 G N 0.535 109.719 108.800 0.640 0.000 2.663 118 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 118 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 118 G C 0.230 175.164 174.900 0.057 0.000 1.288 118 G CA -0.059 45.267 45.100 0.377 0.000 0.836 118 G HN 0.882 nan 8.290 nan 0.000 0.584 119 R N 0.040 120.375 120.500 -0.275 0.000 2.139 119 R HA -0.051 4.289 4.340 0.000 0.000 0.243 119 R C 2.970 179.284 176.300 0.024 0.000 1.145 119 R CA 2.975 58.970 56.100 -0.174 0.000 0.976 119 R CB -0.452 29.706 30.300 -0.236 0.000 0.866 119 R HN 1.034 nan 8.270 nan 0.000 0.449 120 A N -0.283 122.533 122.820 -0.005 0.000 1.840 120 A HA -0.065 4.255 4.320 0.000 0.000 0.214 120 A C 2.185 179.793 177.584 0.041 0.000 1.198 120 A CA 1.337 53.375 52.037 0.001 0.000 0.608 120 A CB -0.496 18.476 19.000 -0.046 0.000 0.839 120 A HN 0.181 nan 8.150 nan 0.000 0.443 121 V N 0.544 120.491 119.914 0.054 0.000 2.407 121 V HA -0.254 3.866 4.120 0.000 0.000 0.248 121 V C 2.643 178.834 176.094 0.162 0.000 1.055 121 V CA 2.293 64.657 62.300 0.106 0.000 1.049 121 V CB -0.986 30.914 31.823 0.129 0.000 0.662 121 V HN 0.704 nan 8.190 nan 0.000 0.455 122 R N 0.508 121.125 120.500 0.195 0.000 2.096 122 R HA -0.177 4.163 4.340 0.000 0.000 0.235 122 R C 2.544 178.938 176.300 0.157 0.000 1.127 122 R CA 1.811 58.039 56.100 0.213 0.000 0.968 122 R CB -0.507 29.990 30.300 0.328 0.000 0.861 122 R HN 0.476 nan 8.270 nan 0.000 0.440 123 S N 0.224 116.005 115.700 0.135 0.000 2.382 123 S HA -0.142 4.329 4.470 0.000 0.000 0.228 123 S C 1.853 176.502 174.600 0.082 0.000 1.027 123 S CA 1.333 59.592 58.200 0.098 0.000 0.991 123 S CB -0.241 63.002 63.200 0.070 0.000 0.823 123 S HN 0.513 nan 8.310 nan 0.000 0.469 124 L N 0.917 122.191 121.223 0.085 0.000 2.131 124 L HA 0.075 4.415 4.340 0.000 0.000 0.206 124 L C 2.210 179.138 176.870 0.097 0.000 1.087 124 L CA 1.009 55.896 54.840 0.078 0.000 0.767 124 L CB -0.261 41.836 42.059 0.064 0.000 0.917 124 L HN 0.215 nan 8.230 nan 0.000 0.441 125 V N 0.061 120.052 119.914 0.128 0.000 2.343 125 V HA -0.212 3.908 4.120 0.000 0.000 0.247 125 V C 2.447 178.588 176.094 0.079 0.000 1.051 125 V CA 1.551 63.927 62.300 0.126 0.000 1.036 125 V CB -0.663 31.239 31.823 0.132 0.000 0.654 125 V HN 0.442 nan 8.190 nan 0.000 0.451 126 E N 0.385 120.630 120.200 0.076 0.000 2.396 126 E HA -0.187 4.164 4.350 0.000 0.000 0.200 126 E C 1.332 177.961 176.600 0.048 0.000 1.023 126 E CA 1.073 57.507 56.400 0.056 0.000 0.857 126 E CB -0.353 29.384 29.700 0.063 0.000 0.775 126 E HN 0.697 nan 8.360 nan 0.000 0.525 127 N N -0.789 117.944 118.700 0.054 0.000 2.187 127 N HA 0.141 4.882 4.740 0.000 0.000 0.212 127 N C -0.076 175.460 175.510 0.043 0.000 1.152 127 N CA -0.164 52.915 53.050 0.048 0.000 0.872 127 N CB 0.726 39.247 38.487 0.056 0.000 1.025 127 N HN -0.037 nan 8.380 nan 0.000 0.514 128 L N 1.466 122.717 121.223 0.046 0.000 2.483 128 L HA 0.206 4.547 4.340 0.000 0.000 0.275 128 L C -2.022 174.862 176.870 0.024 0.000 1.220 128 L CA -1.365 53.498 54.840 0.039 0.000 0.833 128 L CB 0.151 42.240 42.059 0.050 0.000 1.102 128 L HN -0.117 nan 8.230 nan 0.000 0.490 129 P HA 0.119 nan 4.420 nan 0.000 0.286 129 P C -1.033 176.269 177.300 0.004 0.000 1.269 129 P CA -0.572 62.533 63.100 0.009 0.000 0.787 129 P CB 0.868 32.572 31.700 0.006 0.000 0.920 130 Q N 3.890 123.690 119.800 0.000 0.000 2.271 130 Q HA 0.090 4.430 4.340 0.000 0.000 0.273 130 Q C -0.275 175.721 176.000 -0.006 0.000 1.051 130 Q CA 0.602 56.401 55.803 -0.007 0.000 0.901 130 Q CB 0.158 28.892 28.738 -0.007 0.000 1.174 130 Q HN 0.198 nan 8.270 nan 0.000 0.385 131 R N 2.420 122.914 120.500 -0.010 0.000 2.643 131 R HA 0.404 4.744 4.340 0.000 0.000 0.272 131 R C 0.383 176.677 176.300 -0.010 0.000 0.995 131 R CA -0.550 55.545 56.100 -0.007 0.000 1.032 131 R CB 1.270 31.567 30.300 -0.005 0.000 1.126 131 R HN 0.684 nan 8.270 nan 0.000 0.505 132 S N 0.412 116.108 115.700 -0.006 0.000 2.483 132 S HA 0.069 4.539 4.470 0.000 0.000 0.221 132 S C 0.175 174.772 174.600 -0.006 0.000 1.030 132 S CA 0.312 58.508 58.200 -0.006 0.000 0.925 132 S CB 0.376 63.574 63.200 -0.003 0.000 0.795 132 S HN 0.439 nan 8.310 nan 0.000 0.511 133 Q N 0.615 120.412 119.800 -0.004 0.000 2.433 133 Q HA 0.498 4.838 4.340 0.000 0.000 0.279 133 Q C -0.719 175.279 176.000 -0.003 0.000 1.105 133 Q CA -0.522 55.279 55.803 -0.003 0.000 0.815 133 Q CB 1.649 30.388 28.738 0.001 0.000 1.403 133 Q HN 0.120 nan 8.270 nan 0.000 0.435 134 S N 0.604 116.303 115.700 -0.002 0.000 2.544 134 S HA 0.002 4.472 4.470 0.000 0.000 0.290 134 S C 0.746 175.351 174.600 0.008 0.000 1.276 134 S CA -0.160 58.039 58.200 -0.001 0.000 1.075 134 S CB 0.326 63.527 63.200 0.002 0.000 0.849 134 S HN 0.520 nan 8.310 nan 0.000 0.494 135 R N 2.954 123.460 120.500 0.010 0.000 2.339 135 R HA 0.021 4.361 4.340 0.000 0.000 0.199 135 R C 0.496 176.812 176.300 0.027 0.000 1.018 135 R CA 0.394 56.505 56.100 0.018 0.000 1.036 135 R CB -0.521 29.792 30.300 0.022 0.000 0.899 135 R HN 0.864 nan 8.270 nan 0.000 0.473 136 Q N -0.438 119.379 119.800 0.027 0.000 2.481 136 Q HA -0.141 4.199 4.340 0.000 0.000 0.272 136 Q C -0.110 175.920 176.000 0.051 0.000 1.157 136 Q CA 0.798 56.623 55.803 0.037 0.000 0.935 136 Q CB -1.844 26.914 28.738 0.035 0.000 1.338 136 Q HN 0.331 nan 8.270 nan 0.000 0.494 137 V N -3.139 116.807 119.914 0.053 0.000 3.193 137 V HA 0.817 4.937 4.120 0.000 0.000 0.320 137 V C 0.236 176.378 176.094 0.079 0.000 1.112 137 V CA -1.082 61.261 62.300 0.071 0.000 1.026 137 V CB 2.193 34.060 31.823 0.073 0.000 1.128 137 V HN 0.211 nan 8.190 nan 0.000 0.452 138 I N 0.677 121.309 120.570 0.104 0.000 2.478 138 I HA 0.445 4.615 4.170 0.000 0.000 0.287 138 I C -0.820 175.365 176.117 0.114 0.000 1.042 138 I CA -0.177 61.183 61.300 0.100 0.000 1.067 138 I CB 1.764 39.851 38.000 0.145 0.000 1.233 138 I HN 0.655 nan 8.210 nan 0.000 0.431 139 C N 6.404 125.760 119.300 0.093 0.000 2.330 139 C HA 0.746 5.206 4.460 0.000 0.000 0.344 139 C C 0.315 175.384 174.990 0.131 0.000 1.273 139 C CA -0.575 58.563 59.018 0.201 0.000 1.879 139 C CB 0.665 28.462 27.740 0.094 0.000 2.376 139 C HN 0.591 nan 8.230 nan 0.000 0.534 140 V N 1.824 121.894 119.914 0.259 0.000 3.114 140 V HA 0.803 4.923 4.120 0.000 0.000 0.308 140 V C -3.159 173.153 176.094 0.364 0.000 1.168 140 V CA -2.346 60.085 62.300 0.218 0.000 1.015 140 V CB 2.108 34.007 31.823 0.126 0.000 1.050 140 V HN 0.634 nan 8.190 nan 0.000 0.433 141 P HA 0.501 nan 4.420 nan 0.000 0.284 141 P C 0.335 177.877 177.300 0.404 0.000 1.253 141 P CA -0.286 63.022 63.100 0.347 0.000 0.800 141 P CB 0.733 32.605 31.700 0.286 0.000 0.961 142 I N -0.016 120.649 120.570 0.158 0.000 3.816 142 I HA 0.574 4.745 4.170 0.000 0.000 0.334 142 I C -0.172 175.765 176.117 -0.300 0.000 1.551 142 I CA -0.212 60.914 61.300 -0.290 0.000 1.153 142 I CB -0.033 37.717 38.000 -0.417 0.000 1.197 142 I HN 0.098 nan 8.210 nan 0.000 0.439 143 I N 0.014 120.665 120.570 0.134 0.000 2.882 143 I HA 0.709 4.879 4.170 0.000 0.000 0.298 143 I C 0.343 176.663 176.117 0.339 0.000 1.462 143 I CA -0.282 61.154 61.300 0.226 0.000 1.000 143 I CB 1.952 40.073 38.000 0.201 0.000 1.340 143 I HN 0.076 nan 8.210 nan 0.000 0.462 144 G N 3.028 112.060 108.800 0.387 0.000 2.611 144 G HA2 0.505 4.465 3.960 0.000 0.000 0.273 144 G HA3 0.505 4.465 3.960 0.000 0.000 0.273 144 G C 0.096 175.044 174.900 0.079 0.000 1.305 144 G CA -0.226 45.016 45.100 0.237 0.000 1.010 144 G HN 0.995 nan 8.290 nan 0.000 0.509 145 G N -1.234 107.562 108.800 -0.008 0.000 2.569 145 G HA2 0.416 4.376 3.960 0.000 0.000 0.249 145 G HA3 0.416 4.376 3.960 0.000 0.000 0.249 145 G C -1.460 173.298 174.900 -0.236 0.000 1.216 145 G CA -0.658 44.334 45.100 -0.180 0.000 0.845 145 G HN 0.319 nan 8.290 nan 0.000 0.568 146 P HA 0.043 nan 4.420 nan 0.000 0.229 146 P C 0.542 177.642 177.300 -0.334 0.000 1.160 146 P CA 0.487 63.321 63.100 -0.443 0.000 0.777 146 P CB 0.263 31.679 31.700 -0.474 0.000 0.814 147 S N -1.366 114.212 115.700 -0.203 0.000 3.628 147 S HA -0.097 4.373 4.470 0.000 0.000 0.373 147 S C 1.345 175.857 174.600 -0.146 0.000 0.968 147 S CA 0.742 58.862 58.200 -0.133 0.000 1.215 147 S CB -2.245 60.880 63.200 -0.126 0.000 0.912 147 S HN 0.637 nan 8.310 nan 0.000 0.495 148 G N 0.499 109.225 108.800 -0.122 0.000 2.245 148 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 148 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 148 G C 0.754 175.581 174.900 -0.122 0.000 0.985 148 G CA 0.679 45.724 45.100 -0.093 0.000 0.625 148 G HN 0.539 nan 8.290 nan 0.000 0.536 149 K N -0.052 120.212 120.400 -0.226 0.000 2.515 149 K HA 0.278 4.598 4.320 0.000 0.000 0.196 149 K C 1.147 177.681 176.600 -0.110 0.000 1.038 149 K CA 0.586 56.723 56.287 -0.251 0.000 0.967 149 K CB -0.028 32.080 32.500 -0.654 0.000 0.780 149 K HN 0.534 nan 8.250 nan 0.000 0.483 150 L N 0.682 121.834 121.223 -0.119 0.000 2.371 150 L HA 0.274 4.614 4.340 0.000 0.000 0.262 150 L C 0.221 177.122 176.870 0.051 0.000 1.006 150 L CA -0.881 53.945 54.840 -0.025 0.000 0.818 150 L CB 2.341 44.332 42.059 -0.114 0.000 1.354 150 L HN -0.013 nan 8.230 nan 0.000 0.415 151 E N 0.289 120.582 120.200 0.155 0.000 2.422 151 E HA 0.041 4.391 4.350 0.000 0.000 0.260 151 E C 0.462 177.101 176.600 0.065 0.000 1.108 151 E CA -0.169 56.291 56.400 0.100 0.000 0.943 151 E CB 0.924 30.684 29.700 0.100 0.000 0.961 151 E HN 0.516 nan 8.360 nan 0.000 0.443 152 S N 1.240 116.944 115.700 0.007 0.000 2.383 152 S HA -0.182 4.288 4.470 0.000 0.000 0.227 152 S C 1.776 176.369 174.600 -0.011 0.000 1.026 152 S CA 1.451 59.665 58.200 0.023 0.000 0.981 152 S CB -0.176 63.016 63.200 -0.014 0.000 0.818 152 S HN 0.516 nan 8.310 nan 0.000 0.472 153 R N -0.033 120.371 120.500 -0.161 0.000 2.328 153 R HA -0.035 4.305 4.340 0.000 0.000 0.207 153 R C 0.745 176.928 176.300 -0.196 0.000 1.056 153 R CA 1.272 57.232 56.100 -0.233 0.000 1.016 153 R CB -0.429 29.651 30.300 -0.368 0.000 0.872 153 R HN 0.376 nan 8.270 nan 0.000 0.471 154 Y N -0.337 120.036 120.300 0.122 0.000 2.467 154 Y HA 0.209 4.759 4.550 0.000 0.000 0.250 154 Y C 0.292 176.321 175.900 0.215 0.000 1.155 154 Y CA -1.190 57.011 58.100 0.168 0.000 1.249 154 Y CB -0.447 38.109 38.460 0.160 0.000 1.146 154 Y HN 0.180 nan 8.280 nan 0.000 0.524 155 H N -0.201 118.975 119.070 0.177 0.000 3.001 155 H HA 0.005 4.561 4.556 0.000 0.000 0.334 155 H C 1.545 176.976 175.328 0.172 0.000 1.034 155 H CA 0.252 56.376 56.048 0.126 0.000 1.420 155 H CB 1.216 31.003 29.762 0.041 0.000 1.405 155 H HN 0.083 nan 8.280 nan 0.000 0.593 156 V N 4.326 124.508 119.914 0.447 0.000 2.332 156 V HA -0.299 3.821 4.120 0.000 0.000 0.248 156 V C 1.592 177.897 176.094 0.352 0.000 1.055 156 V CA 2.370 64.919 62.300 0.416 0.000 1.038 156 V CB -0.461 31.578 31.823 0.360 0.000 0.651 156 V HN 0.836 nan 8.190 nan 0.000 0.450 157 N N -0.146 118.836 118.700 0.469 0.000 2.166 157 N HA -0.125 4.615 4.740 0.000 0.000 0.186 157 N C 1.818 177.333 175.510 0.008 0.000 1.019 157 N CA 1.960 55.066 53.050 0.092 0.000 0.856 157 N CB -0.633 37.758 38.487 -0.159 0.000 0.993 157 N HN 0.539 nan 8.380 nan 0.000 0.426 158 T N 1.635 116.194 114.554 0.009 0.000 2.708 158 T HA -0.065 4.285 4.350 0.000 0.000 0.266 158 T C 1.897 176.626 174.700 0.048 0.000 1.037 158 T CA 0.641 62.750 62.100 0.015 0.000 1.146 158 T CB -0.191 68.697 68.868 0.033 0.000 0.865 158 T HN 0.015 nan 8.240 nan 0.000 0.435 159 L N 1.265 122.530 121.223 0.069 0.000 2.046 159 L HA -0.067 4.273 4.340 0.000 0.000 0.208 159 L C 2.829 179.521 176.870 -0.297 0.000 1.077 159 L CA 1.755 56.590 54.840 -0.009 0.000 0.747 159 L CB -1.738 40.395 42.059 0.123 0.000 0.896 159 L HN 0.297 nan 8.230 nan 0.000 0.432 160 T N -1.900 112.465 114.554 -0.315 0.000 2.746 160 T HA -0.261 4.089 4.350 0.000 0.000 0.267 160 T C 1.807 176.280 174.700 -0.378 0.000 1.039 160 T CA 1.631 63.376 62.100 -0.592 0.000 1.142 160 T CB -0.513 68.243 68.868 -0.186 0.000 0.866 160 T HN 0.292 nan 8.240 nan 0.000 0.444 161 Y N 1.919 122.069 120.300 -0.251 0.000 2.200 161 Y HA 0.059 4.609 4.550 0.001 0.000 0.290 161 Y C 2.544 178.342 175.900 -0.171 0.000 1.137 161 Y CA 1.132 59.121 58.100 -0.185 0.000 1.163 161 Y CB -0.820 37.556 38.460 -0.139 0.000 0.988 161 Y HN 0.174 nan 8.280 nan 0.000 0.518 162 G N 0.093 108.843 108.800 -0.084 0.000 2.459 162 G HA2 -0.332 3.629 3.960 0.000 0.000 0.217 162 G HA3 -0.332 3.629 3.960 0.000 0.000 0.217 162 G C 1.852 176.635 174.900 -0.196 0.000 1.183 162 G CA 1.262 46.294 45.100 -0.113 0.000 0.776 162 G HN 0.609 nan 8.290 nan 0.000 0.552 163 A N 1.409 124.080 122.820 -0.249 0.000 1.859 163 A HA 0.099 4.420 4.320 0.000 0.000 0.217 163 A C 2.885 180.365 177.584 -0.173 0.000 1.198 163 A CA 2.905 54.828 52.037 -0.190 0.000 0.629 163 A CB -1.140 17.659 19.000 -0.335 0.000 0.830 163 A HN 1.052 nan 8.150 nan 0.000 0.446 164 A N -0.454 122.204 122.820 -0.270 0.000 1.948 164 A HA 0.055 4.375 4.320 0.000 0.000 0.220 164 A C 2.479 179.904 177.584 -0.265 0.000 1.177 164 A CA 2.482 54.375 52.037 -0.241 0.000 0.636 164 A CB -0.991 17.823 19.000 -0.310 0.000 0.815 164 A HN 1.194 nan 8.150 nan 0.000 0.449 165 A N -0.900 121.702 122.820 -0.363 0.000 1.897 165 A HA -0.093 4.227 4.320 0.000 0.000 0.215 165 A C 2.232 179.724 177.584 -0.152 0.000 1.181 165 A CA 1.229 53.086 52.037 -0.299 0.000 0.620 165 A CB -0.396 18.398 19.000 -0.344 0.000 0.821 165 A HN 0.401 nan 8.150 nan 0.000 0.443 166 R N -0.500 119.932 120.500 -0.114 0.000 2.092 166 R HA 0.028 4.369 4.340 0.000 0.000 0.231 166 R C 1.518 177.793 176.300 -0.041 0.000 1.119 166 R CA 0.978 57.044 56.100 -0.056 0.000 0.970 166 R CB -0.572 29.712 30.300 -0.028 0.000 0.864 166 R HN 0.544 nan 8.270 nan 0.000 0.440 167 L N 0.491 121.687 121.223 -0.045 0.000 2.611 167 L HA 0.104 4.445 4.340 0.000 0.000 0.229 167 L C 0.259 177.110 176.870 -0.031 0.000 1.137 167 L CA 0.005 54.834 54.840 -0.019 0.000 0.901 167 L CB -0.112 41.952 42.059 0.009 0.000 1.098 167 L HN 0.033 nan 8.230 nan 0.000 0.456 168 K N 0.932 121.298 120.400 -0.057 0.000 3.490 168 K HA -0.204 4.117 4.320 0.000 0.000 0.273 168 K C -0.245 176.325 176.600 -0.050 0.000 0.916 168 K CA 0.376 56.629 56.287 -0.058 0.000 0.718 168 K CB -0.878 31.601 32.500 -0.035 0.000 1.477 168 K HN 0.425 nan 8.250 nan 0.000 0.452 169 A N 1.012 123.788 122.820 -0.074 0.000 2.469 169 A HA 0.479 4.799 4.320 0.000 0.000 0.299 169 A C -0.442 177.091 177.584 -0.084 0.000 1.098 169 A CA -0.793 51.214 52.037 -0.051 0.000 0.737 169 A CB 1.159 20.147 19.000 -0.019 0.000 1.312 169 A HN 0.385 nan 8.150 nan 0.000 0.414 170 E N 0.264 120.431 120.200 -0.055 0.000 2.459 170 E HA 0.328 4.678 4.350 0.000 0.000 0.264 170 E C -0.024 176.474 176.600 -0.171 0.000 1.055 170 E CA 0.938 57.275 56.400 -0.106 0.000 0.957 170 E CB 0.338 30.034 29.700 -0.007 0.000 0.952 170 E HN 0.786 nan 8.360 nan 0.000 0.448 171 S N 2.896 118.388 115.700 -0.347 0.000 2.537 171 S HA 0.397 4.868 4.470 0.000 0.000 0.270 171 S C -1.309 172.963 174.600 -0.547 0.000 1.142 171 S CA -1.042 56.982 58.200 -0.294 0.000 0.870 171 S CB 1.283 64.382 63.200 -0.167 0.000 1.112 171 S HN 0.513 nan 8.310 nan 0.000 0.466 172 H N 1.982 121.019 119.070 -0.056 0.000 3.108 172 H HA 0.372 4.928 4.556 0.000 0.000 0.301 172 H C -0.857 174.487 175.328 0.027 0.000 1.139 172 H CA -0.402 55.627 56.048 -0.032 0.000 1.552 172 H CB 0.880 30.552 29.762 -0.151 0.000 1.663 172 H HN 0.517 nan 8.280 nan 0.000 0.517 173 L N 1.664 122.965 121.223 0.131 0.000 2.417 173 L HA 0.471 4.812 4.340 0.000 0.000 0.268 173 L C 0.924 177.881 176.870 0.146 0.000 1.158 173 L CA -0.680 54.219 54.840 0.098 0.000 0.819 173 L CB 0.704 42.778 42.059 0.024 0.000 1.112 173 L HN 0.470 nan 8.230 nan 0.000 0.458 174 A N 1.215 124.066 122.820 0.052 0.000 2.290 174 A HA 0.355 4.676 4.320 0.000 0.000 0.310 174 A C -0.144 177.359 177.584 -0.134 0.000 1.202 174 A CA -0.575 51.402 52.037 -0.100 0.000 0.837 174 A CB 0.347 19.024 19.000 -0.538 0.000 1.139 174 A HN 0.764 nan 8.150 nan 0.000 0.509 175 D N 1.817 122.273 120.400 0.093 0.000 2.525 175 D HA 0.254 4.894 4.640 0.000 0.000 0.229 175 D C -0.646 175.753 176.300 0.166 0.000 1.202 175 D CA 0.548 54.589 54.000 0.069 0.000 0.828 175 D CB -0.115 40.685 40.800 0.001 0.000 1.008 175 D HN 0.505 nan 8.370 nan 0.000 0.493 176 F N -0.860 119.243 119.950 0.256 0.000 2.579 176 F HA 0.752 5.279 4.527 0.000 0.000 0.324 176 F C -2.822 173.080 175.800 0.170 0.000 1.058 176 F CA -2.967 55.151 58.000 0.196 0.000 0.944 176 F CB 0.396 39.530 39.000 0.223 0.000 1.245 176 F HN -0.352 nan 8.300 nan 0.000 0.477 177 P HA 0.326 nan 4.420 nan 0.000 0.276 177 P C -0.053 177.422 177.300 0.292 0.000 1.252 177 P CA -0.336 62.880 63.100 0.192 0.000 0.802 177 P CB 1.356 33.125 31.700 0.116 0.000 1.035 178 A N 1.127 124.056 122.820 0.182 0.000 2.016 178 A HA 0.073 4.393 4.320 0.000 0.000 0.217 178 A C 0.596 178.284 177.584 0.173 0.000 1.162 178 A CA 1.217 53.390 52.037 0.226 0.000 0.662 178 A CB -0.619 18.486 19.000 0.174 0.000 0.812 178 A HN 0.483 nan 8.150 nan 0.000 0.450 179 L N -0.031 121.256 121.223 0.107 0.000 2.441 179 L HA 0.664 5.005 4.340 0.000 0.000 0.270 179 L C -1.285 175.615 176.870 0.051 0.000 0.973 179 L CA -0.700 54.190 54.840 0.082 0.000 0.842 179 L CB 1.412 43.523 42.059 0.087 0.000 1.239 179 L HN 0.085 nan 8.230 nan 0.000 0.406 180 L N 3.659 124.907 121.223 0.042 0.000 2.358 180 L HA 0.581 4.921 4.340 0.000 0.000 0.268 180 L C 1.017 177.894 176.870 0.011 0.000 1.032 180 L CA -0.372 54.482 54.840 0.022 0.000 0.805 180 L CB 0.900 42.966 42.059 0.011 0.000 1.253 180 L HN 0.493 nan 8.230 nan 0.000 0.452 181 D N 0.204 120.606 120.400 0.003 0.000 2.144 181 D HA -0.059 4.582 4.640 0.000 0.000 0.200 181 D C 0.154 176.451 176.300 -0.006 0.000 0.978 181 D CA 1.317 55.316 54.000 -0.001 0.000 0.833 181 D CB -0.141 40.657 40.800 -0.004 0.000 0.961 181 D HN 0.688 nan 8.370 nan 0.000 0.470 182 N N -2.154 116.540 118.700 -0.010 0.000 2.331 182 N HA 0.243 4.983 4.740 0.000 0.000 0.280 182 N C -2.720 172.776 175.510 -0.023 0.000 1.155 182 N CA -1.351 51.690 53.050 -0.015 0.000 0.822 182 N CB 2.038 40.516 38.487 -0.015 0.000 1.619 182 N HN -0.401 nan 8.380 nan 0.000 0.476 183 P HA -0.133 nan 4.420 nan 0.000 0.217 183 P C 1.084 178.359 177.300 -0.042 0.000 1.148 183 P CA 1.137 64.216 63.100 -0.035 0.000 0.828 183 P CB 0.241 31.923 31.700 -0.030 0.000 0.783 184 L N -1.705 119.498 121.223 -0.034 0.000 2.093 184 L HA -0.138 4.202 4.340 0.000 0.000 0.208 184 L C 2.339 179.184 176.870 -0.042 0.000 1.085 184 L CA 1.331 56.150 54.840 -0.036 0.000 0.755 184 L CB -0.744 41.299 42.059 -0.026 0.000 0.904 184 L HN -0.020 nan 8.230 nan 0.000 0.435 185 I N -0.342 120.207 120.570 -0.037 0.000 2.202 185 I HA -0.277 3.893 4.170 0.000 0.000 0.242 185 I C 2.887 178.965 176.117 -0.064 0.000 1.091 185 I CA 1.147 62.425 61.300 -0.037 0.000 1.368 185 I CB -0.461 37.527 38.000 -0.020 0.000 1.058 185 I HN 0.273 nan 8.210 nan 0.000 0.410 186 R N 1.904 122.360 120.500 -0.074 0.000 2.073 186 R HA -0.179 4.161 4.340 0.000 0.000 0.234 186 R C 1.758 177.943 176.300 -0.190 0.000 1.134 186 R CA 2.400 58.423 56.100 -0.127 0.000 0.952 186 R CB -0.779 29.458 30.300 -0.104 0.000 0.850 186 R HN 0.429 nan 8.270 nan 0.000 0.433 187 N N -0.123 118.491 118.700 -0.143 0.000 2.289 187 N HA -0.087 4.654 4.740 0.000 0.000 0.184 187 N C 1.862 177.283 175.510 -0.148 0.000 1.016 187 N CA 0.950 53.907 53.050 -0.155 0.000 0.872 187 N CB -0.270 38.159 38.487 -0.096 0.000 0.973 187 N HN 0.422 nan 8.380 nan 0.000 0.433 188 G N 1.577 110.310 108.800 -0.111 0.000 2.421 188 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 188 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 188 G C 1.407 176.244 174.900 -0.106 0.000 1.171 188 G CA 0.461 45.511 45.100 -0.083 0.000 0.775 188 G HN 0.208 nan 8.290 nan 0.000 0.543 189 I N 0.512 120.992 120.570 -0.149 0.000 2.286 189 I HA -0.171 3.999 4.170 0.000 0.000 0.248 189 I C 2.824 178.734 176.117 -0.344 0.000 1.115 189 I CA 1.048 62.236 61.300 -0.188 0.000 1.392 189 I CB -0.266 37.612 38.000 -0.204 0.000 1.065 189 I HN 0.222 nan 8.210 nan 0.000 0.418 190 M N -0.350 118.943 119.600 -0.513 0.000 2.460 190 M HA -0.171 4.310 4.480 0.000 0.000 0.263 190 M C 2.026 178.232 176.300 -0.158 0.000 1.071 190 M CA 1.207 56.104 55.300 -0.671 0.000 1.096 190 M CB -0.258 31.974 32.600 -0.612 0.000 1.408 190 M HN 0.235 nan 8.290 nan 0.000 0.463 191 Q N 0.357 120.093 119.800 -0.107 0.000 2.331 191 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 191 Q C 0.811 176.819 176.000 0.012 0.000 0.944 191 Q CA 0.424 56.209 55.803 -0.029 0.000 0.892 191 Q CB -0.061 28.657 28.738 -0.034 0.000 0.983 191 Q HN 0.532 nan 8.270 nan 0.000 0.482 192 S N -0.104 115.610 115.700 0.024 0.000 2.572 192 S HA 0.049 4.519 4.470 0.000 0.000 0.279 192 S C 0.947 175.604 174.600 0.096 0.000 1.341 192 S CA -0.339 57.903 58.200 0.069 0.000 1.043 192 S CB 1.250 64.511 63.200 0.101 0.000 0.887 192 S HN -0.007 nan 8.310 nan 0.000 0.516 193 Q N 0.401 120.254 119.800 0.088 0.000 2.226 193 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 193 Q C 1.866 177.924 176.000 0.097 0.000 0.975 193 Q CA 1.778 57.622 55.803 0.069 0.000 0.866 193 Q CB -0.435 28.337 28.738 0.057 0.000 0.915 193 Q HN 0.957 nan 8.270 nan 0.000 0.440 194 H N -1.415 117.697 119.070 0.069 0.000 2.363 194 H HA -0.114 4.442 4.556 0.000 0.000 0.301 194 H C 1.663 177.052 175.328 0.101 0.000 1.074 194 H CA 1.253 57.360 56.048 0.097 0.000 1.354 194 H CB -0.114 29.737 29.762 0.149 0.000 1.397 194 H HN 0.374 nan 8.280 nan 0.000 0.516 195 F N 2.160 121.999 119.950 -0.186 0.000 2.146 195 F HA -0.108 4.420 4.527 0.001 0.000 0.298 195 F C 2.435 178.011 175.800 -0.374 0.000 1.096 195 F CA 1.308 59.070 58.000 -0.398 0.000 1.275 195 F CB -0.159 38.552 39.000 -0.481 0.000 1.008 195 F HN -0.019 nan 8.300 nan 0.000 0.480 196 K N -0.310 119.987 120.400 -0.173 0.000 2.020 196 K HA -0.192 4.129 4.320 0.000 0.000 0.212 196 K C 1.981 178.369 176.600 -0.355 0.000 1.050 196 K CA 2.254 58.404 56.287 -0.228 0.000 0.929 196 K CB -0.831 31.626 32.500 -0.071 0.000 0.714 196 K HN 0.278 nan 8.250 nan 0.000 0.443 197 T N 1.988 116.383 114.554 -0.264 0.000 2.684 197 T HA -0.143 4.207 4.350 0.000 0.000 0.267 197 T C 1.914 176.439 174.700 -0.291 0.000 1.036 197 T CA 1.156 63.118 62.100 -0.229 0.000 1.148 197 T CB -0.139 68.679 68.868 -0.084 0.000 0.863 197 T HN 0.043 nan 8.240 nan 0.000 0.436 198 I N 1.515 121.818 120.570 -0.444 0.000 2.076 198 I HA -0.164 4.007 4.170 0.000 0.000 0.237 198 I C 2.848 178.378 176.117 -0.977 0.000 1.059 198 I CA 1.499 62.488 61.300 -0.519 0.000 1.317 198 I CB -1.658 36.018 38.000 -0.540 0.000 1.037 198 I HN 0.291 nan 8.210 nan 0.000 0.398 199 S N 0.730 115.501 115.700 -1.548 0.000 2.392 199 S HA -0.254 4.216 4.470 0.000 0.000 0.232 199 S C 2.386 176.626 174.600 -0.601 0.000 1.041 199 S CA 2.532 59.814 58.200 -1.530 0.000 1.026 199 S CB -0.546 61.933 63.200 -1.202 0.000 0.845 199 S HN 0.613 nan 8.310 nan 0.000 0.465 200 S N -0.209 115.208 115.700 -0.471 0.000 2.387 200 S HA -0.187 4.283 4.470 0.000 0.000 0.230 200 S C 1.678 176.143 174.600 -0.226 0.000 1.035 200 S CA 1.508 59.526 58.200 -0.303 0.000 1.014 200 S CB -1.005 61.987 63.200 -0.346 0.000 0.836 200 S HN 0.733 nan 8.310 nan 0.000 0.466 201 Y N 0.291 120.485 120.300 -0.177 0.000 2.242 201 Y HA -0.003 4.548 4.550 0.000 0.000 0.291 201 Y C 2.299 178.291 175.900 0.154 0.000 1.137 201 Y CA 1.029 59.120 58.100 -0.014 0.000 1.181 201 Y CB -0.620 37.849 38.460 0.016 0.000 0.989 201 Y HN 0.290 nan 8.280 nan 0.000 0.527 202 W N 0.586 121.952 121.300 0.109 0.000 2.321 202 W HA -0.206 4.454 4.660 0.000 0.000 0.306 202 W C 1.616 178.150 176.519 0.024 0.000 1.217 202 W CA 1.089 58.466 57.345 0.053 0.000 1.257 202 W CB -1.325 28.146 29.460 0.017 0.000 1.145 202 W HN 0.123 nan 8.180 nan 0.000 0.509 203 D N -0.584 119.952 120.400 0.227 0.000 2.403 203 D HA -0.079 4.562 4.640 0.000 0.000 0.227 203 D C 1.066 177.411 176.300 0.076 0.000 0.995 203 D CA 1.482 55.551 54.000 0.115 0.000 0.928 203 D CB -0.264 40.559 40.800 0.038 0.000 0.887 203 D HN 0.201 nan 8.370 nan 0.000 0.529 204 S N -0.725 115.033 115.700 0.097 0.000 2.865 204 S HA 0.190 4.660 4.470 0.000 0.000 0.240 204 S C -0.117 174.539 174.600 0.094 0.000 0.795 204 S CA -0.853 57.386 58.200 0.066 0.000 1.073 204 S CB -1.040 62.176 63.200 0.028 0.000 1.393 204 S HN 0.057 nan 8.310 nan 0.000 0.491 205 L N -0.796 120.499 121.223 0.119 0.000 2.371 205 L HA 0.771 5.111 4.340 0.000 0.000 0.272 205 L C 0.487 177.390 176.870 0.055 0.000 1.124 205 L CA 0.205 55.115 54.840 0.117 0.000 0.816 205 L CB 0.030 42.171 42.059 0.136 0.000 1.129 205 L HN -0.028 nan 8.230 nan 0.000 0.448 206 D N 1.608 122.038 120.400 0.049 0.000 2.202 206 D HA 0.097 4.738 4.640 0.000 0.000 0.214 206 D C -0.035 176.270 176.300 0.007 0.000 0.967 206 D CA 1.081 55.089 54.000 0.014 0.000 0.871 206 D CB 0.315 41.131 40.800 0.027 0.000 1.020 206 D HN 0.396 nan 8.370 nan 0.000 0.474 207 V N 0.752 120.680 119.914 0.024 0.000 2.495 207 V HA 0.732 4.852 4.120 0.000 0.000 0.298 207 V C -0.276 175.777 176.094 -0.067 0.000 1.031 207 V CA -1.029 61.284 62.300 0.021 0.000 0.871 207 V CB 1.483 33.330 31.823 0.040 0.000 0.988 207 V HN 0.164 nan 8.190 nan 0.000 0.432 208 A N 4.782 127.556 122.820 -0.077 0.000 2.340 208 A HA 0.937 5.257 4.320 0.000 0.000 0.331 208 A C -1.280 176.190 177.584 -0.191 0.000 1.140 208 A CA -0.598 51.348 52.037 -0.151 0.000 0.801 208 A CB 1.523 20.458 19.000 -0.108 0.000 1.234 208 A HN 0.748 nan 8.150 nan 0.000 0.469 209 L N 2.690 123.745 121.223 -0.279 0.000 2.446 209 L HA 0.686 5.026 4.340 0.000 0.000 0.268 209 L C -1.373 175.398 176.870 -0.165 0.000 0.975 209 L CA -0.454 54.234 54.840 -0.252 0.000 0.848 209 L CB 1.144 42.946 42.059 -0.428 0.000 1.225 209 L HN 0.466 nan 8.230 nan 0.000 0.410 210 V N 3.812 123.650 119.914 -0.126 0.000 2.760 210 V HA 0.840 4.960 4.120 0.000 0.000 0.309 210 V C 0.447 176.452 176.094 -0.148 0.000 1.077 210 V CA -0.312 61.904 62.300 -0.140 0.000 0.910 210 V CB 2.179 33.920 31.823 -0.137 0.000 1.008 210 V HN 0.839 nan 8.190 nan 0.000 0.424 211 G N 3.483 112.148 108.800 -0.225 0.000 2.502 211 G HA2 0.731 4.692 3.960 0.000 0.000 0.305 211 G HA3 0.731 4.692 3.960 0.000 0.000 0.305 211 G C -0.896 173.863 174.900 -0.235 0.000 1.190 211 G CA -0.526 44.426 45.100 -0.247 0.000 0.933 211 G HN 0.587 nan 8.290 nan 0.000 0.503 212 I N 0.844 121.311 120.570 -0.171 0.000 2.447 212 I HA 0.361 4.531 4.170 0.000 0.000 0.287 212 I C 0.761 176.846 176.117 -0.054 0.000 1.023 212 I CA -0.704 60.549 61.300 -0.079 0.000 1.083 212 I CB 1.912 39.903 38.000 -0.015 0.000 1.245 212 I HN 0.587 nan 8.210 nan 0.000 0.434 213 G N 3.721 112.537 108.800 0.027 0.000 2.476 213 G HA2 0.597 4.557 3.960 0.000 0.000 0.286 213 G HA3 0.597 4.557 3.960 0.000 0.000 0.286 213 G C -0.447 174.530 174.900 0.129 0.000 1.177 213 G CA -0.164 45.034 45.100 0.163 0.000 0.870 213 G HN 0.639 nan 8.290 nan 0.000 0.528 214 S N 0.722 116.271 115.700 -0.251 0.000 2.625 214 S HA 0.669 5.139 4.470 0.000 0.000 0.271 214 S C -2.407 171.298 174.600 -1.492 0.000 1.161 214 S CA -0.987 56.864 58.200 -0.583 0.000 0.820 214 S CB 2.190 65.232 63.200 -0.263 0.000 1.137 214 S HN 0.209 nan 8.310 nan 0.000 0.470 215 P HA 0.236 nan 4.420 nan 0.000 0.219 215 P C 0.854 177.867 177.300 -0.479 0.000 1.154 215 P CA 1.148 63.696 63.100 -0.920 0.000 0.826 215 P CB -0.353 31.183 31.700 -0.274 0.000 0.795 220 G N 0.063 108.855 108.800 -0.013 0.000 2.550 220 G HA2 -0.099 3.861 3.960 0.000 0.000 0.222 220 G HA3 -0.099 3.861 3.960 0.000 0.000 0.222 220 G C 1.113 176.004 174.900 -0.015 0.000 1.113 220 G CA 1.035 46.140 45.100 0.009 0.000 0.748 220 G HN 0.963 nan 8.290 nan 0.000 0.585 221 A N 0.193 122.953 122.820 -0.099 0.000 3.019 221 A HA 0.557 4.877 4.320 0.000 0.000 0.262 221 A C 0.885 178.300 177.584 -0.281 0.000 1.509 221 A CA 0.566 52.416 52.037 -0.311 0.000 1.159 221 A CB -1.494 17.349 19.000 -0.261 0.000 1.042 221 A HN 0.701 nan 8.150 nan 0.000 0.641 222 N N -0.293 118.339 118.700 -0.114 0.000 2.497 222 N HA 0.184 4.924 4.740 0.000 0.000 0.271 222 N C 0.658 176.250 175.510 0.137 0.000 1.142 222 N CA -0.354 52.681 53.050 -0.024 0.000 0.965 222 N CB -0.053 38.465 38.487 0.052 0.000 1.077 222 N HN 0.478 nan 8.380 nan 0.000 0.462 223 W N -0.102 121.224 121.300 0.043 0.000 2.341 223 W HA -0.133 4.527 4.660 0.000 0.000 0.283 223 W C 2.025 178.689 176.519 0.242 0.000 1.215 223 W CA 1.392 58.861 57.345 0.206 0.000 1.211 223 W CB -1.092 28.554 29.460 0.309 0.000 1.131 223 W HN 0.995 nan 8.180 nan 0.000 0.552 224 H N -0.198 119.063 119.070 0.317 0.000 2.290 224 H HA -0.089 4.467 4.556 0.000 0.000 0.298 224 H C 2.230 177.663 175.328 0.175 0.000 1.087 224 H CA 2.977 59.151 56.048 0.210 0.000 1.291 224 H CB -0.268 29.570 29.762 0.127 0.000 1.369 224 H HN -0.060 nan 8.280 nan 0.000 0.492 225 A N -0.762 122.245 122.820 0.313 0.000 2.168 225 A HA -0.025 4.296 4.320 0.000 0.000 0.215 225 A C 1.766 179.471 177.584 0.201 0.000 1.152 225 A CA 0.719 52.891 52.037 0.224 0.000 0.716 225 A CB -0.597 18.520 19.000 0.195 0.000 0.794 225 A HN 0.436 nan 8.150 nan 0.000 0.465 226 F N -1.372 118.525 119.950 -0.088 0.000 2.138 226 F HA 0.113 4.640 4.527 0.000 0.000 0.283 226 F C 1.785 177.349 175.800 -0.395 0.000 1.100 226 F CA 0.887 58.677 58.000 -0.350 0.000 1.189 226 F CB -0.646 37.986 39.000 -0.612 0.000 1.060 226 F HN 0.306 nan 8.300 nan 0.000 0.492 227 Y N -0.372 120.060 120.300 0.220 0.000 2.462 227 Y HA 0.427 4.977 4.550 0.000 0.000 0.261 227 Y C 1.168 177.057 175.900 -0.019 0.000 1.146 227 Y CA 0.039 58.170 58.100 0.052 0.000 1.283 227 Y CB -0.359 38.119 38.460 0.031 0.000 1.090 227 Y HN 0.134 nan 8.280 nan 0.000 0.526 228 G N 1.284 110.117 108.800 0.055 0.000 2.905 228 G HA2 -0.165 3.795 3.960 0.000 0.000 0.245 228 G HA3 -0.165 3.795 3.960 0.000 0.000 0.245 228 G C 0.572 175.365 174.900 -0.178 0.000 1.004 228 G CA 0.174 45.199 45.100 -0.125 0.000 1.089 228 G HN 0.690 nan 8.290 nan 0.000 0.456 229 S N 0.489 115.945 115.700 -0.407 0.000 2.983 229 S HA -0.487 3.983 4.470 0.000 0.000 0.521 229 S C 1.726 176.296 174.600 -0.050 0.000 1.000 229 S CA 2.904 60.956 58.200 -0.247 0.000 3.221 229 S CB -1.297 61.746 63.200 -0.262 0.000 2.239 229 S HN 1.302 nan 8.310 nan 0.000 0.504 230 E N 1.211 121.380 120.200 -0.050 0.000 2.095 230 E HA -0.297 4.054 4.350 0.000 0.000 0.212 230 E C 2.212 178.792 176.600 -0.033 0.000 1.044 230 E CA 1.897 58.280 56.400 -0.028 0.000 0.857 230 E CB -0.313 29.370 29.700 -0.028 0.000 0.764 230 E HN 0.730 nan 8.360 nan 0.000 0.462 231 E N 0.207 120.386 120.200 -0.035 0.000 2.072 231 E HA -0.117 4.233 4.350 0.000 0.000 0.190 231 E C 2.095 178.648 176.600 -0.078 0.000 0.982 231 E CA 1.520 57.881 56.400 -0.066 0.000 0.803 231 E CB -0.064 29.603 29.700 -0.055 0.000 0.755 231 E HN 0.244 nan 8.360 nan 0.000 0.453 232 S N -0.582 115.128 115.700 0.018 0.000 2.406 232 S HA -0.138 4.333 4.470 0.000 0.000 0.228 232 S C 2.115 176.763 174.600 0.080 0.000 1.020 232 S CA 1.389 59.646 58.200 0.096 0.000 0.965 232 S CB -1.101 62.267 63.200 0.280 0.000 0.798 232 S HN 0.416 nan 8.310 nan 0.000 0.488 233 D N 1.803 122.238 120.400 0.058 0.000 2.178 233 D HA -0.123 4.517 4.640 0.000 0.000 0.201 233 D C 1.602 177.899 176.300 -0.006 0.000 0.980 233 D CA 1.339 55.366 54.000 0.046 0.000 0.842 233 D CB -1.002 39.824 40.800 0.043 0.000 0.948 233 D HN 0.637 nan 8.370 nan 0.000 0.472 234 D N -0.783 119.588 120.400 -0.047 0.000 2.234 234 D HA -0.014 4.627 4.640 0.000 0.000 0.205 234 D C 2.063 178.278 176.300 -0.141 0.000 0.962 234 D CA 0.212 54.156 54.000 -0.093 0.000 0.855 234 D CB -0.055 40.680 40.800 -0.108 0.000 0.951 234 D HN 0.442 nan 8.370 nan 0.000 0.500 235 L N -0.086 121.041 121.223 -0.160 0.000 2.056 235 L HA -0.069 4.272 4.340 0.000 0.000 0.207 235 L C 2.084 178.909 176.870 -0.074 0.000 1.078 235 L CA 1.107 55.818 54.840 -0.214 0.000 0.749 235 L CB -0.741 41.130 42.059 -0.314 0.000 0.901 235 L HN 0.086 nan 8.230 nan 0.000 0.433 236 N N 0.125 118.831 118.700 0.010 0.000 2.205 236 N HA -0.157 4.583 4.740 0.000 0.000 0.186 236 N C 1.890 177.369 175.510 -0.051 0.000 1.015 236 N CA 1.260 54.333 53.050 0.039 0.000 0.862 236 N CB -0.074 38.455 38.487 0.070 0.000 0.986 236 N HN 0.317 nan 8.380 nan 0.000 0.429 237 A N 1.011 123.764 122.820 -0.112 0.000 1.930 237 A HA -0.074 4.246 4.320 0.000 0.000 0.217 237 A C 1.622 178.946 177.584 -0.434 0.000 1.175 237 A CA 1.068 52.979 52.037 -0.211 0.000 0.627 237 A CB -0.097 18.820 19.000 -0.139 0.000 0.815 237 A HN 0.194 nan 8.150 nan 0.000 0.443 238 R N -0.643 119.674 120.500 -0.305 0.000 2.325 238 R HA 0.081 4.421 4.340 0.000 0.000 0.214 238 R C -0.610 175.579 176.300 -0.186 0.000 0.961 238 R CA 0.476 56.409 56.100 -0.279 0.000 1.086 238 R CB -1.046 29.160 30.300 -0.157 0.000 1.037 238 R HN 0.793 nan 8.270 nan 0.000 0.493 239 H N -1.169 117.921 119.070 0.033 0.000 2.819 239 H HA -0.097 4.460 4.556 0.000 0.000 0.315 239 H C -0.595 174.785 175.328 0.087 0.000 1.242 239 H CA 0.172 56.257 56.048 0.062 0.000 1.157 239 H CB -2.002 27.797 29.762 0.062 0.000 1.451 239 H HN -0.053 nan 8.280 nan 0.000 0.430 240 V N -0.196 119.808 119.914 0.151 0.000 2.432 240 V HA 0.379 4.499 4.120 0.000 0.000 0.271 240 V C 1.312 177.547 176.094 0.234 0.000 1.046 240 V CA 0.500 62.895 62.300 0.158 0.000 0.945 240 V CB 1.412 33.266 31.823 0.052 0.000 0.992 240 V HN 0.618 nan 8.190 nan 0.000 0.471 241 A N 3.955 126.900 122.820 0.209 0.000 1.911 241 A HA 0.613 4.933 4.320 0.000 0.000 0.212 241 A C 1.143 178.827 177.584 0.167 0.000 1.189 241 A CA 1.039 53.197 52.037 0.202 0.000 0.639 241 A CB -0.118 19.037 19.000 0.259 0.000 0.839 241 A HN 1.127 nan 8.150 nan 0.000 0.449 242 G N -0.976 107.807 108.800 -0.029 0.000 2.660 242 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 242 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 242 G C -2.257 172.312 174.900 -0.551 0.000 1.432 242 G CA 0.171 45.219 45.100 -0.086 0.000 0.807 242 G HN 0.315 nan 8.290 nan 0.000 0.485 243 D N -0.968 119.352 120.400 -0.133 0.000 2.601 243 D HA 0.600 5.241 4.640 0.000 0.000 0.230 243 D C -1.147 175.047 176.300 -0.178 0.000 1.106 243 D CA -0.535 53.242 54.000 -0.370 0.000 0.873 243 D CB 2.409 42.901 40.800 -0.513 0.000 1.515 243 D HN 0.370 nan 8.370 nan 0.000 0.468 244 I N 0.948 121.386 120.570 -0.219 0.000 2.499 244 I HA 0.167 4.337 4.170 0.000 0.000 0.288 244 I C 0.097 176.071 176.117 -0.238 0.000 1.048 244 I CA -0.811 60.403 61.300 -0.143 0.000 1.062 244 I CB 1.886 39.874 38.000 -0.021 0.000 1.238 244 I HN 0.679 nan 8.210 nan 0.000 0.426 245 C N 4.218 123.391 119.300 -0.212 0.000 4.235 245 C HA -0.201 4.259 4.460 0.000 0.000 0.301 245 C C 1.527 176.425 174.990 -0.153 0.000 1.409 245 C CA 0.880 59.806 59.018 -0.152 0.000 2.024 245 C CB -2.969 24.655 27.740 -0.193 0.000 1.286 245 C HN 1.090 nan 8.230 nan 0.000 0.746 246 S N -1.365 114.211 115.700 -0.207 0.000 3.445 246 S HA -0.213 4.257 4.470 0.000 0.000 0.319 246 S C 0.196 174.373 174.600 -0.705 0.000 1.209 246 S CA 1.589 59.549 58.200 -0.400 0.000 0.934 246 S CB -0.533 62.670 63.200 0.006 0.000 0.999 246 S HN 0.830 nan 8.310 nan 0.000 0.582 247 R N 0.125 120.236 120.500 -0.648 0.000 2.343 247 R HA 0.514 4.854 4.340 0.000 0.000 0.320 247 R C -0.686 175.261 176.300 -0.587 0.000 0.956 247 R CA -0.237 55.553 56.100 -0.517 0.000 0.836 247 R CB 0.645 30.769 30.300 -0.293 0.000 1.151 247 R HN 0.151 nan 8.270 nan 0.000 0.450 248 F N 3.085 122.916 119.950 -0.198 0.000 2.399 248 F HA 0.390 4.917 4.527 0.000 0.000 0.334 248 F C 0.288 176.026 175.800 -0.104 0.000 1.097 248 F CA -0.785 57.054 58.000 -0.269 0.000 1.076 248 F CB 0.784 39.592 39.000 -0.321 0.000 1.162 248 F HN 0.408 nan 8.300 nan 0.000 0.495 249 Y N -0.984 119.438 120.300 0.203 0.000 2.576 249 Y HA 0.639 5.189 4.550 0.000 0.000 0.346 249 Y C -0.856 175.175 175.900 0.219 0.000 1.018 249 Y CA -1.870 56.358 58.100 0.212 0.000 1.050 249 Y CB 0.713 39.362 38.460 0.315 0.000 1.280 249 Y HN 0.590 nan 8.280 nan 0.000 0.474 250 D N 0.856 121.496 120.400 0.400 0.000 2.451 250 D HA 0.066 4.707 4.640 0.000 0.000 0.259 250 D C 0.933 177.445 176.300 0.353 0.000 1.201 250 D CA -0.562 53.623 54.000 0.310 0.000 1.028 250 D CB 0.782 41.721 40.800 0.231 0.000 1.095 250 D HN 0.571 nan 8.370 nan 0.000 0.539 251 I N -0.007 120.718 120.570 0.258 0.000 2.567 251 I HA -0.168 4.002 4.170 0.000 0.000 0.257 251 I C 0.778 177.052 176.117 0.262 0.000 1.184 251 I CA 0.958 62.401 61.300 0.238 0.000 1.451 251 I CB -0.955 37.149 38.000 0.175 0.000 1.089 251 I HN 0.370 nan 8.210 nan 0.000 0.441 252 N N 1.003 119.818 118.700 0.191 0.000 2.270 252 N HA 0.083 4.823 4.740 0.000 0.000 0.198 252 N C 0.682 176.260 175.510 0.114 0.000 1.117 252 N CA 0.755 53.871 53.050 0.111 0.000 0.845 252 N CB 0.389 38.893 38.487 0.028 0.000 0.980 252 N HN 0.331 nan 8.380 nan 0.000 0.486 253 G N 0.289 109.195 108.800 0.176 0.000 2.815 253 G HA2 0.052 4.013 3.960 0.000 0.000 0.234 253 G HA3 0.052 4.013 3.960 0.000 0.000 0.234 253 G C 0.043 175.039 174.900 0.160 0.000 0.971 253 G CA -0.047 45.118 45.100 0.108 0.000 1.124 253 G HN 0.599 nan 8.290 nan 0.000 0.435 259 N N 2.362 120.973 118.700 -0.148 0.000 2.223 259 N HA -0.032 4.708 4.740 0.000 0.000 0.185 259 N C 1.859 177.321 175.510 -0.079 0.000 1.016 259 N CA 2.121 55.109 53.050 -0.104 0.000 0.863 259 N CB -0.429 37.987 38.487 -0.118 0.000 0.983 259 N HN 0.762 nan 8.380 nan 0.000 0.429 260 M N -0.766 118.776 119.600 -0.096 0.000 2.618 260 M HA 0.168 4.648 4.480 0.000 0.000 0.240 260 M C 1.759 178.054 176.300 -0.008 0.000 1.123 260 M CA 0.526 55.796 55.300 -0.050 0.000 1.060 260 M CB -0.180 32.377 32.600 -0.072 0.000 1.535 260 M HN 0.155 nan 8.290 nan 0.000 0.507 261 S N 0.972 116.669 115.700 -0.005 0.000 2.382 261 S HA -0.173 4.298 4.470 0.000 0.000 0.228 261 S C 1.678 176.281 174.600 0.005 0.000 1.027 261 S CA 1.527 59.736 58.200 0.014 0.000 0.991 261 S CB -0.356 62.853 63.200 0.015 0.000 0.823 261 S HN 0.444 nan 8.310 nan 0.000 0.469 262 E N 1.497 121.692 120.200 -0.008 0.000 2.515 262 E HA 0.108 4.458 4.350 0.000 0.000 0.201 262 E C 0.474 177.063 176.600 -0.019 0.000 1.071 262 E CA 0.619 57.010 56.400 -0.015 0.000 0.880 262 E CB -0.043 29.646 29.700 -0.019 0.000 0.828 262 E HN 0.710 nan 8.360 nan 0.000 0.540 263 K N -0.739 119.656 120.400 -0.008 0.000 2.972 263 K HA 0.231 4.552 4.320 0.000 0.000 0.209 263 K C -0.661 175.951 176.600 0.021 0.000 1.128 263 K CA -0.060 56.224 56.287 -0.004 0.000 1.024 263 K CB 1.397 33.897 32.500 -0.000 0.000 0.754 263 K HN -0.189 nan 8.250 nan 0.000 0.454 264 T N 1.552 116.122 114.554 0.028 0.000 2.881 264 T HA 0.378 4.729 4.350 0.000 0.000 0.291 264 T C -0.608 174.153 174.700 0.101 0.000 0.990 264 T CA -0.545 61.599 62.100 0.073 0.000 0.976 264 T CB 1.164 70.074 68.868 0.070 0.000 0.970 264 T HN 0.128 nan 8.240 nan 0.000 0.438 265 L N 4.386 125.715 121.223 0.176 0.000 2.288 265 L HA 0.627 4.967 4.340 0.000 0.000 0.283 265 L C 0.374 177.544 176.870 0.500 0.000 1.072 265 L CA -0.273 54.760 54.840 0.321 0.000 0.862 265 L CB 0.123 42.358 42.059 0.294 0.000 1.245 265 L HN 0.767 nan 8.230 nan 0.000 0.432 266 S N 2.674 118.618 115.700 0.407 0.000 2.595 266 S HA 0.436 4.906 4.470 0.000 0.000 0.270 266 S C -0.712 173.733 174.600 -0.258 0.000 1.145 266 S CA -0.974 57.251 58.200 0.043 0.000 0.825 266 S CB 1.207 64.402 63.200 -0.009 0.000 1.107 266 S HN 0.406 nan 8.310 nan 0.000 0.461 267 I N 1.749 121.795 120.570 -0.874 0.000 2.752 267 I HA 0.159 4.330 4.170 0.000 0.000 0.287 267 I C 0.235 176.221 176.117 -0.219 0.000 1.188 267 I CA 0.192 61.107 61.300 -0.643 0.000 1.427 267 I CB 0.409 37.941 38.000 -0.780 0.000 1.365 267 I HN 0.624 nan 8.210 nan 0.000 0.585 268 E N 7.334 127.502 120.200 -0.053 0.000 2.354 268 E HA 0.052 4.402 4.350 0.000 0.000 0.269 268 E C 0.805 177.358 176.600 -0.078 0.000 1.036 268 E CA -0.353 56.026 56.400 -0.036 0.000 0.876 268 E CB 1.318 31.040 29.700 0.036 0.000 1.009 268 E HN 0.629 nan 8.360 nan 0.000 0.416 269 M N 1.369 120.895 119.600 -0.123 0.000 2.108 269 M HA -0.188 4.292 4.480 0.000 0.000 0.261 269 M C 2.025 178.313 176.300 -0.020 0.000 1.066 269 M CA 1.477 56.687 55.300 -0.149 0.000 1.107 269 M CB -1.374 31.007 32.600 -0.365 0.000 1.356 269 M HN 0.621 nan 8.290 nan 0.000 0.406 270 A N 0.785 123.613 122.820 0.014 0.000 1.929 270 A HA -0.245 4.075 4.320 0.000 0.000 0.221 270 A C 2.261 179.867 177.584 0.037 0.000 1.211 270 A CA 2.038 54.104 52.037 0.047 0.000 0.657 270 A CB -0.633 18.394 19.000 0.045 0.000 0.827 270 A HN 0.366 nan 8.150 nan 0.000 0.462 271 K N -1.082 119.334 120.400 0.028 0.000 2.148 271 K HA -0.029 4.292 4.320 0.000 0.000 0.204 271 K C 1.824 178.431 176.600 0.011 0.000 1.050 271 K CA 0.989 57.296 56.287 0.034 0.000 0.942 271 K CB -0.675 31.866 32.500 0.068 0.000 0.724 271 K HN 0.462 nan 8.250 nan 0.000 0.446 272 L N 1.764 122.976 121.223 -0.018 0.000 2.131 272 L HA -0.145 4.195 4.340 0.000 0.000 0.210 272 L C 2.047 178.919 176.870 0.002 0.000 1.092 272 L CA 1.604 56.424 54.840 -0.033 0.000 0.759 272 L CB -0.175 41.845 42.059 -0.064 0.000 0.903 272 L HN 0.056 nan 8.230 nan 0.000 0.435 273 R N -1.219 119.299 120.500 0.030 0.000 2.100 273 R HA -0.034 4.306 4.340 0.000 0.000 0.220 273 R C 1.977 178.280 176.300 0.005 0.000 1.091 273 R CA 0.915 57.035 56.100 0.032 0.000 0.986 273 R CB -0.381 29.956 30.300 0.062 0.000 0.888 273 R HN 0.493 nan 8.270 nan 0.000 0.444 274 Q N 0.839 120.643 119.800 0.007 0.000 2.522 274 Q HA -0.032 4.308 4.340 0.000 0.000 0.216 274 Q C 0.204 176.191 176.000 -0.022 0.000 0.986 274 Q CA 0.639 56.439 55.803 -0.005 0.000 0.901 274 Q CB -0.036 28.706 28.738 0.007 0.000 0.954 274 Q HN 0.233 nan 8.270 nan 0.000 0.502 275 A N 0.868 123.675 122.820 -0.023 0.000 2.354 275 A HA 0.159 4.479 4.320 0.000 0.000 0.281 275 A C 0.877 178.411 177.584 -0.083 0.000 1.174 275 A CA -0.356 51.659 52.037 -0.037 0.000 0.828 275 A CB 0.478 19.465 19.000 -0.022 0.000 1.099 275 A HN 0.340 nan 8.150 nan 0.000 0.516 276 R N 1.958 122.370 120.500 -0.146 0.000 2.154 276 R HA -0.196 4.145 4.340 0.000 0.000 0.236 276 R C -0.586 175.463 176.300 -0.418 0.000 1.121 276 R CA 2.011 57.912 56.100 -0.332 0.000 0.915 276 R CB -0.322 29.726 30.300 -0.420 0.000 0.856 276 R HN 0.685 nan 8.270 nan 0.000 0.431 277 Y N -0.472 119.809 120.300 -0.031 0.000 2.328 277 Y HA 0.330 4.881 4.550 0.000 0.000 0.336 277 Y C -0.501 175.365 175.900 -0.058 0.000 0.960 277 Y CA -1.038 57.036 58.100 -0.043 0.000 1.134 277 Y CB 2.052 40.484 38.460 -0.046 0.000 1.166 277 Y HN 0.022 nan 8.280 nan 0.000 0.464 278 S N 5.360 121.115 115.700 0.091 0.000 2.528 278 S HA 0.547 5.018 4.470 0.000 0.000 0.303 278 S C -0.730 173.867 174.600 -0.005 0.000 1.123 278 S CA -0.559 57.650 58.200 0.015 0.000 1.138 278 S CB -0.659 62.539 63.200 -0.004 0.000 0.984 278 S HN 0.582 nan 8.310 nan 0.000 0.474 279 I N 4.845 125.395 120.570 -0.032 0.000 2.287 279 I HA 0.345 4.516 4.170 0.000 0.000 0.290 279 I C 1.167 177.239 176.117 -0.076 0.000 1.069 279 I CA -0.678 60.588 61.300 -0.056 0.000 1.237 279 I CB 0.766 38.722 38.000 -0.073 0.000 1.418 279 I HN 0.671 nan 8.210 nan 0.000 0.481 280 G N 6.947 115.700 108.800 -0.078 0.000 2.415 280 G HA2 0.537 4.497 3.960 0.000 0.000 0.269 280 G HA3 0.537 4.497 3.960 0.000 0.000 0.269 280 G C -0.710 174.141 174.900 -0.082 0.000 1.209 280 G CA -0.347 44.702 45.100 -0.086 0.000 0.835 280 G HN 0.643 nan 8.290 nan 0.000 0.534 281 I N 1.603 122.126 120.570 -0.079 0.000 2.468 281 I HA 0.687 4.857 4.170 0.000 0.000 0.284 281 I C -0.326 175.751 176.117 -0.068 0.000 1.038 281 I CA -0.493 60.768 61.300 -0.065 0.000 1.083 281 I CB 1.290 39.261 38.000 -0.047 0.000 1.223 281 I HN 0.737 nan 8.210 nan 0.000 0.443 282 A N 7.923 130.706 122.820 -0.062 0.000 2.586 282 A HA 0.930 5.251 4.320 0.000 0.000 0.290 282 A C -1.267 176.290 177.584 -0.046 0.000 1.086 282 A CA -0.615 51.386 52.037 -0.059 0.000 0.665 282 A CB 2.052 21.012 19.000 -0.066 0.000 1.279 282 A HN 0.851 nan 8.150 nan 0.000 0.423 283 M N -0.622 118.957 119.600 -0.036 0.000 2.732 283 M HA 0.747 5.228 4.480 0.000 0.000 0.272 283 M C -0.171 176.120 176.300 -0.015 0.000 1.203 283 M CA 0.184 55.471 55.300 -0.021 0.000 0.841 283 M CB 1.646 34.232 32.600 -0.022 0.000 1.685 283 M HN 2.734 nan 8.290 nan 0.000 0.492 284 G N 1.406 110.205 108.800 -0.002 0.000 3.067 284 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 284 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 284 G C -0.169 174.741 174.900 0.017 0.000 1.119 284 G CA 0.062 45.160 45.100 -0.002 0.000 0.790 284 G HN 1.345 nan 8.290 nan 0.000 0.605 285 E N 0.695 120.900 120.200 0.009 0.000 2.268 285 E HA -0.117 4.233 4.350 0.000 0.000 0.195 285 E C 1.439 178.054 176.600 0.026 0.000 0.995 285 E CA 1.345 57.753 56.400 0.014 0.000 0.836 285 E CB 0.030 29.709 29.700 -0.035 0.000 0.763 285 E HN 0.499 nan 8.360 nan 0.000 0.491 286 E N 1.397 121.597 120.200 -0.001 0.000 2.268 286 E HA -0.085 4.265 4.350 0.000 0.000 0.195 286 E C 1.079 177.669 176.600 -0.016 0.000 0.995 286 E CA 0.911 57.299 56.400 -0.019 0.000 0.836 286 E CB -0.018 29.655 29.700 -0.045 0.000 0.763 286 E HN 0.393 nan 8.360 nan 0.000 0.491 287 K N -0.336 120.067 120.400 0.006 0.000 2.399 287 K HA 0.071 4.391 4.320 0.000 0.000 0.204 287 K C 1.167 177.802 176.600 0.058 0.000 1.023 287 K CA -0.324 55.962 56.287 -0.002 0.000 1.127 287 K CB 0.222 32.706 32.500 -0.028 0.000 0.856 287 K HN 0.014 nan 8.250 nan 0.000 0.514 288 Y N 2.105 122.386 120.300 -0.031 0.000 2.128 288 Y HA -0.346 4.204 4.550 0.000 0.000 0.284 288 Y C 2.465 178.366 175.900 0.001 0.000 1.154 288 Y CA 2.217 60.305 58.100 -0.019 0.000 1.149 288 Y CB -0.267 38.190 38.460 -0.006 0.000 0.976 288 Y HN 0.145 nan 8.280 nan 0.000 0.505 289 S N -0.561 115.196 115.700 0.095 0.000 2.365 289 S HA -0.220 4.251 4.470 0.000 0.000 0.225 289 S C 2.360 176.980 174.600 0.033 0.000 1.039 289 S CA 1.412 59.635 58.200 0.038 0.000 1.033 289 S CB -1.701 61.563 63.200 0.106 0.000 0.887 289 S HN 0.585 nan 8.310 nan 0.000 0.447 290 G N 2.240 111.080 108.800 0.068 0.000 2.433 290 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 290 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 290 G C 1.483 176.462 174.900 0.132 0.000 1.186 290 G CA 1.032 46.239 45.100 0.179 0.000 0.779 290 G HN 0.554 nan 8.290 nan 0.000 0.543 291 I N 0.347 120.888 120.570 -0.048 0.000 2.151 291 I HA -0.201 3.969 4.170 0.000 0.000 0.243 291 I C 2.806 178.708 176.117 -0.359 0.000 1.080 291 I CA 0.888 62.080 61.300 -0.180 0.000 1.339 291 I CB -0.503 37.379 38.000 -0.196 0.000 1.039 291 I HN 0.145 nan 8.210 nan 0.000 0.409 292 L N 0.718 121.658 121.223 -0.471 0.000 1.970 292 L HA -0.199 4.141 4.340 0.000 0.000 0.212 292 L C 2.734 179.258 176.870 -0.576 0.000 1.071 292 L CA 2.013 56.460 54.840 -0.654 0.000 0.751 292 L CB -1.089 40.596 42.059 -0.623 0.000 0.889 292 L HN 0.329 nan 8.230 nan 0.000 0.432 293 G N -0.888 107.799 108.800 -0.188 0.000 2.476 293 G HA2 -0.338 3.623 3.960 0.000 0.000 0.218 293 G HA3 -0.338 3.623 3.960 0.000 0.000 0.218 293 G C 1.674 176.267 174.900 -0.512 0.000 1.164 293 G CA 0.928 45.992 45.100 -0.060 0.000 0.768 293 G HN 0.544 nan 8.290 nan 0.000 0.560 294 A N 0.190 122.651 122.820 -0.599 0.000 1.978 294 A HA 0.054 4.374 4.320 0.000 0.000 0.220 294 A C 2.454 179.759 177.584 -0.465 0.000 1.170 294 A CA 1.474 53.147 52.037 -0.607 0.000 0.636 294 A CB -0.339 18.516 19.000 -0.241 0.000 0.810 294 A HN 0.388 nan 8.150 nan 0.000 0.448 295 L N -2.068 118.859 121.223 -0.493 0.000 2.068 295 L HA -0.104 4.236 4.340 0.000 0.000 0.204 295 L C 2.490 179.178 176.870 -0.303 0.000 1.076 295 L CA 1.370 55.924 54.840 -0.477 0.000 0.753 295 L CB -0.557 41.012 42.059 -0.817 0.000 0.910 295 L HN 0.528 nan 8.230 nan 0.000 0.439 296 H N -1.165 117.760 119.070 -0.240 0.000 2.387 296 H HA -0.109 4.448 4.556 0.000 0.000 0.299 296 H C 2.162 177.306 175.328 -0.306 0.000 1.090 296 H CA 0.745 56.692 56.048 -0.169 0.000 1.332 296 H CB -0.105 29.594 29.762 -0.104 0.000 1.386 296 H HN 0.388 nan 8.280 nan 0.000 0.516 297 G N -0.264 108.274 108.800 -0.437 0.000 2.598 297 G HA2 -0.160 3.801 3.960 0.000 0.000 0.215 297 G HA3 -0.160 3.801 3.960 0.000 0.000 0.215 297 G C 0.694 175.014 174.900 -0.968 0.000 1.131 297 G CA 0.084 44.611 45.100 -0.955 0.000 0.785 297 G HN 0.287 nan 8.290 nan 0.000 0.539 298 R N -1.849 118.323 120.500 -0.548 0.000 3.989 298 R HA -0.218 4.122 4.340 0.000 0.000 0.377 298 R C 1.115 177.269 176.300 -0.243 0.000 1.158 298 R CA 1.226 57.138 56.100 -0.314 0.000 1.035 298 R CB -2.432 27.742 30.300 -0.210 0.000 1.557 298 R HN 0.668 nan 8.270 nan 0.000 0.551 299 Y N 0.721 120.928 120.300 -0.156 0.000 2.333 299 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 299 Y C 1.734 177.557 175.900 -0.128 0.000 1.144 299 Y CA 0.880 58.892 58.100 -0.146 0.000 1.228 299 Y CB 0.064 38.405 38.460 -0.198 0.000 0.985 299 Y HN 0.229 nan 8.280 nan 0.000 0.542 300 I N -1.676 118.877 120.570 -0.029 0.000 2.608 300 I HA 0.398 4.568 4.170 0.000 0.000 0.295 300 I C -0.367 175.711 176.117 -0.066 0.000 1.049 300 I CA -1.116 60.154 61.300 -0.050 0.000 1.063 300 I CB 2.019 39.972 38.000 -0.078 0.000 1.248 300 I HN -0.080 nan 8.210 nan 0.000 0.424 301 N N 2.862 121.546 118.700 -0.026 0.000 2.238 301 N HA 0.330 5.070 4.740 0.000 0.000 0.235 301 N C -1.030 174.488 175.510 0.012 0.000 1.209 301 N CA -0.303 52.744 53.050 -0.006 0.000 0.879 301 N CB 0.396 38.896 38.487 0.021 0.000 1.136 301 N HN 0.656 nan 8.380 nan 0.000 0.517 302 C N 0.144 119.431 119.300 -0.020 0.000 2.985 302 C HA 0.668 5.128 4.460 0.000 0.000 0.314 302 C C -1.496 173.452 174.990 -0.071 0.000 1.215 302 C CA -0.973 58.021 59.018 -0.040 0.000 1.414 302 C CB 1.407 29.119 27.740 -0.048 0.000 1.842 302 C HN 0.387 nan 8.230 nan 0.000 0.477 303 L N 3.055 124.234 121.223 -0.074 0.000 2.439 303 L HA 0.775 5.115 4.340 0.000 0.000 0.270 303 L C -0.896 175.936 176.870 -0.064 0.000 0.972 303 L CA -0.158 54.631 54.840 -0.085 0.000 0.836 303 L CB 1.661 43.652 42.059 -0.114 0.000 1.255 303 L HN 0.520 nan 8.230 nan 0.000 0.404 304 V N 4.374 124.252 119.914 -0.059 0.000 2.427 304 V HA 0.862 4.982 4.120 0.000 0.000 0.286 304 V C 0.184 176.253 176.094 -0.042 0.000 1.034 304 V CA -0.129 62.147 62.300 -0.040 0.000 0.893 304 V CB 1.503 33.308 31.823 -0.031 0.000 0.982 304 V HN 0.924 nan 8.190 nan 0.000 0.452 305 T N 2.984 117.518 114.554 -0.032 0.000 2.700 305 T HA 0.327 4.677 4.350 0.000 0.000 0.307 305 T C -1.370 173.315 174.700 -0.026 0.000 1.580 305 T CA -0.734 61.347 62.100 -0.031 0.000 0.992 305 T CB 1.521 70.369 68.868 -0.033 0.000 1.577 305 T HN 0.846 nan 8.240 nan 0.000 0.496 306 N N 1.274 119.962 118.700 -0.021 0.000 2.434 306 N HA 0.394 5.134 4.740 0.000 0.000 0.266 306 N C 1.094 176.606 175.510 0.003 0.000 1.223 306 N CA -0.740 52.300 53.050 -0.018 0.000 0.972 306 N CB 0.483 38.960 38.487 -0.018 0.000 1.207 306 N HN 0.669 nan 8.380 nan 0.000 0.525 307 R N -0.068 120.438 120.500 0.010 0.000 2.082 307 R HA -0.196 4.145 4.340 0.000 0.000 0.234 307 R C 1.559 177.883 176.300 0.040 0.000 1.136 307 R CA 1.800 57.920 56.100 0.034 0.000 0.935 307 R CB -0.436 29.887 30.300 0.038 0.000 0.842 307 R HN 0.870 nan 8.270 nan 0.000 0.430 308 E N -0.358 119.859 120.200 0.028 0.000 2.048 308 E HA -0.252 4.098 4.350 0.000 0.000 0.202 308 E C 1.706 178.326 176.600 0.032 0.000 1.021 308 E CA 2.422 58.838 56.400 0.026 0.000 0.825 308 E CB -0.200 29.508 29.700 0.013 0.000 0.756 308 E HN 0.523 nan 8.360 nan 0.000 0.454 309 T N -1.828 112.745 114.554 0.031 0.000 2.995 309 T HA 0.122 4.473 4.350 0.000 0.000 0.269 309 T C 1.850 176.592 174.700 0.071 0.000 1.091 309 T CA 1.053 63.182 62.100 0.048 0.000 1.128 309 T CB -0.088 68.805 68.868 0.042 0.000 0.891 309 T HN 0.265 nan 8.240 nan 0.000 0.492 310 A N 2.111 124.965 122.820 0.056 0.000 1.933 310 A HA -0.072 4.248 4.320 0.000 0.000 0.218 310 A C 2.324 179.966 177.584 0.095 0.000 1.175 310 A CA 1.507 53.584 52.037 0.067 0.000 0.628 310 A CB -0.515 18.515 19.000 0.050 0.000 0.814 310 A HN 0.744 nan 8.150 nan 0.000 0.444 311 E N -0.029 120.225 120.200 0.090 0.000 2.072 311 E HA -0.132 4.218 4.350 0.000 0.000 0.191 311 E C 1.956 178.613 176.600 0.094 0.000 0.985 311 E CA 0.951 57.410 56.400 0.098 0.000 0.801 311 E CB -0.411 29.341 29.700 0.086 0.000 0.750 311 E HN 0.599 nan 8.360 nan 0.000 0.452 312 L N 0.857 122.124 121.223 0.075 0.000 2.081 312 L HA -0.215 4.125 4.340 0.000 0.000 0.212 312 L C 2.439 179.438 176.870 0.214 0.000 1.080 312 L CA 1.082 55.948 54.840 0.043 0.000 0.754 312 L CB -0.228 41.813 42.059 -0.030 0.000 0.893 312 L HN 0.148 nan 8.230 nan 0.000 0.433 313 L N -1.313 120.092 121.223 0.305 0.000 2.395 313 L HA -0.124 4.216 4.340 0.000 0.000 0.218 313 L C 2.126 179.201 176.870 0.342 0.000 1.130 313 L CA 0.415 55.498 54.840 0.405 0.000 0.826 313 L CB -0.136 42.072 42.059 0.248 0.000 0.941 313 L HN 0.275 nan 8.230 nan 0.000 0.451 314 L N -0.928 120.420 121.223 0.209 0.000 2.202 314 L HA 0.016 4.357 4.340 0.000 0.000 0.205 314 L C 1.351 178.279 176.870 0.096 0.000 1.083 314 L CA 0.204 55.115 54.840 0.119 0.000 0.790 314 L CB -0.177 41.927 42.059 0.074 0.000 0.942 314 L HN 0.122 nan 8.230 nan 0.000 0.452 315 K N 0.000 120.465 120.400 0.108 0.000 2.780 315 K HA 0.000 4.320 4.320 0.000 0.000 0.191 315 K CA 0.000 56.335 56.287 0.080 0.000 0.838 315 K CB 0.000 32.535 32.500 0.058 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543