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 1eqn_1_C DATA FIRST_RESID 114 DATA SEQUENCE QTLYQLXDGL NTFYQQSLQQ PVATSARQYL EKRGLSHEVI ARFAIGFAPP DATA SEQUENCE GWDNVLKRFG GNPENRQSLI DAGXLVTNDQ GRSYDRFRER VXFPIRDKRG DATA SEQUENCE RVIGFGGRVL GNDTPKYLNS PETDIFHKGR QLYGLYEAQQ DNAEPNRLLV DATA SEQUENCE VEGYXDVVAL AQYGINYAVA SLGTSTTADH IQLLFRATNN VICCYDGDRA DATA SEQUENCE GRDAAWRALE TALPYXTDGR QLRFXFLPDG EDPDTLVRKE GKEAFEARXE DATA SEQUENCE QAXPLSAFLF NSLXPQVDLS TPDGRARLST LALPLISQVP GETLRIYLRQ DATA SEQUENCE ELGNKLGILD DSQLE 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 114 Q HA 0.000 nan 4.340 nan 0.000 0.214 114 Q C 0.000 176.037 176.000 0.062 0.000 1.003 114 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 114 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 115 T N 0.485 115.084 114.554 0.076 0.000 2.810 115 T HA 0.610 4.960 4.350 0.000 0.000 0.277 115 T C 1.316 176.081 174.700 0.108 0.000 0.973 115 T CA 0.297 62.457 62.100 0.100 0.000 0.949 115 T CB 0.452 69.397 68.868 0.128 0.000 1.075 115 T HN 0.641 nan 8.240 nan 0.000 0.537 116 L N 0.446 121.742 121.223 0.122 0.000 2.023 116 L HA -0.016 4.324 4.340 0.000 0.000 0.205 116 L C 2.052 178.933 176.870 0.017 0.000 1.073 116 L CA 1.445 56.307 54.840 0.038 0.000 0.745 116 L CB -0.354 41.687 42.059 -0.030 0.000 0.900 116 L HN 0.796 nan 8.230 nan 0.000 0.435 117 Y N 0.288 120.584 120.300 -0.007 0.000 2.207 117 Y HA -0.328 4.222 4.550 0.000 0.000 0.287 117 Y C 2.713 178.604 175.900 -0.016 0.000 1.156 117 Y CA 1.499 59.585 58.100 -0.024 0.000 1.182 117 Y CB -0.603 37.843 38.460 -0.023 0.000 0.979 117 Y HN 0.312 nan 8.280 nan 0.000 0.521 118 Q N 0.040 119.949 119.800 0.182 0.000 1.967 118 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 118 Q C 1.103 177.163 176.000 0.100 0.000 0.985 118 Q CA 0.722 56.597 55.803 0.119 0.000 0.839 118 Q CB -0.490 28.311 28.738 0.106 0.000 0.906 118 Q HN 0.355 nan 8.270 nan 0.000 0.423 122 G N 1.309 110.173 108.800 0.108 0.000 2.421 122 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 122 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 122 G C 1.495 176.452 174.900 0.095 0.000 1.171 122 G CA 1.280 46.551 45.100 0.285 0.000 0.775 122 G HN 0.253 nan 8.290 nan 0.000 0.543 123 L N 1.231 122.190 121.223 -0.441 0.000 2.012 123 L HA -0.112 4.228 4.340 0.000 0.000 0.210 123 L C 2.573 179.130 176.870 -0.521 0.000 1.073 123 L CA 1.704 56.054 54.840 -0.818 0.000 0.748 123 L CB -0.792 40.715 42.059 -0.920 0.000 0.891 123 L HN 0.325 nan 8.230 nan 0.000 0.431 124 N N -0.894 117.826 118.700 0.032 0.000 2.104 124 N HA -0.208 4.532 4.740 0.000 0.000 0.190 124 N C 1.605 177.199 175.510 0.141 0.000 1.024 124 N CA 2.073 55.290 53.050 0.280 0.000 0.853 124 N CB 0.101 38.759 38.487 0.286 0.000 1.008 124 N HN 0.375 nan 8.380 nan 0.000 0.424 125 T N 0.722 115.341 114.554 0.110 0.000 2.701 125 T HA -0.123 4.227 4.350 0.000 0.000 0.263 125 T C 1.552 176.338 174.700 0.144 0.000 1.040 125 T CA 1.152 63.325 62.100 0.121 0.000 1.147 125 T CB -0.649 68.298 68.868 0.132 0.000 0.865 125 T HN 0.311 nan 8.240 nan 0.000 0.426 126 F N 1.433 121.383 119.950 -0.000 0.000 2.063 126 F HA -0.219 4.308 4.527 0.000 0.000 0.298 126 F C 2.005 177.825 175.800 0.035 0.000 1.109 126 F CA 1.178 59.175 58.000 -0.004 0.000 1.212 126 F CB -1.029 37.952 39.000 -0.031 0.000 0.973 126 F HN 0.313 nan 8.300 nan 0.000 0.480 127 Y N 0.024 120.174 120.300 -0.250 0.000 2.165 127 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 127 Y C 2.786 178.571 175.900 -0.192 0.000 1.155 127 Y CA 1.198 59.075 58.100 -0.371 0.000 1.164 127 Y CB -0.588 37.721 38.460 -0.251 0.000 0.978 127 Y HN 0.202 nan 8.280 nan 0.000 0.513 128 Q N -0.056 119.793 119.800 0.082 0.000 2.224 128 Q HA -0.203 4.138 4.340 0.000 0.000 0.203 128 Q C 2.069 178.079 176.000 0.018 0.000 0.970 128 Q CA 1.167 56.999 55.803 0.049 0.000 0.865 128 Q CB 0.013 28.788 28.738 0.062 0.000 0.922 128 Q HN 0.636 nan 8.270 nan 0.000 0.445 129 Q N -0.622 119.186 119.800 0.013 0.000 2.062 129 Q HA -0.068 4.272 4.340 0.000 0.000 0.196 129 Q C 2.225 178.218 176.000 -0.011 0.000 0.967 129 Q CA 1.278 57.091 55.803 0.018 0.000 0.832 129 Q CB 0.056 28.833 28.738 0.065 0.000 0.899 129 Q HN 0.191 nan 8.270 nan 0.000 0.442 130 S N 1.588 117.242 115.700 -0.077 0.000 2.392 130 S HA -0.181 4.289 4.470 0.000 0.000 0.232 130 S C 1.809 176.416 174.600 0.011 0.000 1.041 130 S CA 0.953 59.122 58.200 -0.052 0.000 1.026 130 S CB -0.362 62.730 63.200 -0.180 0.000 0.845 130 S HN 0.327 nan 8.310 nan 0.000 0.465 131 L N 1.198 122.427 121.223 0.009 0.000 2.187 131 L HA -0.168 4.173 4.340 0.000 0.000 0.213 131 L C 2.103 178.914 176.870 -0.098 0.000 1.100 131 L CA 1.281 56.090 54.840 -0.051 0.000 0.765 131 L CB -0.283 41.755 42.059 -0.036 0.000 0.904 131 L HN 0.347 nan 8.230 nan 0.000 0.437 132 Q N -0.702 119.064 119.800 -0.057 0.000 2.331 132 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 132 Q C 0.747 176.718 176.000 -0.048 0.000 0.944 132 Q CA 0.414 56.186 55.803 -0.052 0.000 0.892 132 Q CB -0.054 28.670 28.738 -0.024 0.000 0.983 132 Q HN 0.490 nan 8.270 nan 0.000 0.482 133 Q N 0.911 120.687 119.800 -0.040 0.000 2.500 133 Q HA 0.084 4.424 4.340 0.000 0.000 0.215 133 Q C -1.376 174.587 176.000 -0.063 0.000 1.062 133 Q CA -1.447 54.340 55.803 -0.027 0.000 0.996 133 Q CB -0.423 28.321 28.738 0.010 0.000 1.239 133 Q HN 0.023 nan 8.270 nan 0.000 0.578 134 P HA -0.102 nan 4.420 nan 0.000 0.219 134 P C 1.247 178.497 177.300 -0.084 0.000 1.150 134 P CA 1.237 64.301 63.100 -0.059 0.000 0.814 134 P CB 0.024 31.706 31.700 -0.032 0.000 0.787 135 V N -2.466 117.413 119.914 -0.058 0.000 3.026 135 V HA 0.055 4.175 4.120 0.000 0.000 0.265 135 V C 2.015 177.973 176.094 -0.227 0.000 1.121 135 V CA 1.638 63.907 62.300 -0.051 0.000 1.142 135 V CB -1.868 29.995 31.823 0.066 0.000 0.730 135 V HN 0.057 nan 8.190 nan 0.000 0.503 136 A N -0.425 122.181 122.820 -0.356 0.000 2.387 136 A HA 0.230 4.550 4.320 0.000 0.000 0.234 136 A C 1.921 179.226 177.584 -0.465 0.000 1.253 136 A CA 0.738 52.330 52.037 -0.742 0.000 0.894 136 A CB -0.590 18.041 19.000 -0.615 0.000 0.963 136 A HN 0.471 nan 8.150 nan 0.000 0.508 137 T N 0.572 114.964 114.554 -0.270 0.000 2.624 137 T HA -0.188 4.162 4.350 0.000 0.000 0.268 137 T C 2.241 176.842 174.700 -0.165 0.000 1.041 137 T CA 2.265 64.261 62.100 -0.173 0.000 1.159 137 T CB -0.281 68.521 68.868 -0.110 0.000 0.863 137 T HN 0.521 nan 8.240 nan 0.000 0.434 138 S N 1.409 117.008 115.700 -0.168 0.000 2.359 138 S HA -0.099 4.371 4.470 0.000 0.000 0.224 138 S C 2.594 177.131 174.600 -0.105 0.000 1.035 138 S CA 1.055 59.191 58.200 -0.106 0.000 1.018 138 S CB -0.762 62.387 63.200 -0.084 0.000 0.876 138 S HN 0.615 nan 8.310 nan 0.000 0.448 139 A N 2.008 124.667 122.820 -0.269 0.000 1.873 139 A HA -0.203 4.117 4.320 0.000 0.000 0.218 139 A C 2.187 179.723 177.584 -0.080 0.000 1.193 139 A CA 1.749 53.654 52.037 -0.221 0.000 0.629 139 A CB -0.600 17.989 19.000 -0.684 0.000 0.826 139 A HN 0.426 nan 8.150 nan 0.000 0.447 140 R N -1.137 119.268 120.500 -0.159 0.000 2.081 140 R HA -0.168 4.172 4.340 0.000 0.000 0.235 140 R C 2.591 178.860 176.300 -0.053 0.000 1.131 140 R CA 1.583 57.617 56.100 -0.109 0.000 0.960 140 R CB -0.311 29.907 30.300 -0.137 0.000 0.856 140 R HN 0.814 nan 8.270 nan 0.000 0.436 141 Q N -0.192 119.587 119.800 -0.036 0.000 2.084 141 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 141 Q C 1.857 177.878 176.000 0.035 0.000 0.978 141 Q CA 1.707 57.507 55.803 -0.005 0.000 0.844 141 Q CB -0.167 28.570 28.738 -0.002 0.000 0.898 141 Q HN 0.395 nan 8.270 nan 0.000 0.426 142 Y N 0.823 121.097 120.300 -0.044 0.000 2.163 142 Y HA -0.190 4.361 4.550 0.000 0.000 0.288 142 Y C 1.720 177.620 175.900 -0.000 0.000 1.136 142 Y CA 1.670 59.761 58.100 -0.015 0.000 1.147 142 Y CB -0.329 38.127 38.460 -0.007 0.000 0.987 142 Y HN 0.103 nan 8.280 nan 0.000 0.509 143 L N 0.350 121.502 121.223 -0.118 0.000 2.127 143 L HA -0.189 4.151 4.340 0.000 0.000 0.211 143 L C 2.782 179.552 176.870 -0.167 0.000 1.089 143 L CA 1.730 56.460 54.840 -0.184 0.000 0.757 143 L CB -1.470 40.556 42.059 -0.055 0.000 0.899 143 L HN 0.458 nan 8.230 nan 0.000 0.434 144 E N 1.056 121.191 120.200 -0.108 0.000 2.107 144 E HA -0.167 4.183 4.350 0.000 0.000 0.191 144 E C 2.453 179.002 176.600 -0.084 0.000 0.982 144 E CA 1.526 57.886 56.400 -0.066 0.000 0.809 144 E CB -0.718 28.964 29.700 -0.030 0.000 0.756 144 E HN 0.548 nan 8.360 nan 0.000 0.459 145 K N 0.446 120.779 120.400 -0.112 0.000 2.281 145 K HA -0.036 4.284 4.320 0.000 0.000 0.203 145 K C 2.147 178.673 176.600 -0.123 0.000 1.046 145 K CA 1.558 57.787 56.287 -0.097 0.000 0.938 145 K CB -0.294 32.163 32.500 -0.073 0.000 0.737 145 K HN 0.191 nan 8.250 nan 0.000 0.458 146 R N -0.765 119.614 120.500 -0.201 0.000 2.334 146 R HA 0.188 4.529 4.340 0.000 0.000 0.220 146 R C 1.165 177.420 176.300 -0.075 0.000 0.917 146 R CA -0.239 55.765 56.100 -0.161 0.000 1.073 146 R CB -0.886 29.254 30.300 -0.268 0.000 1.056 146 R HN 0.674 nan 8.270 nan 0.000 0.506 147 G N 1.003 109.764 108.800 -0.066 0.000 2.283 147 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 147 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 147 G C -0.153 174.725 174.900 -0.036 0.000 1.029 147 G CA 0.207 45.279 45.100 -0.047 0.000 0.840 147 G HN 0.281 nan 8.290 nan 0.000 0.505 148 L N 1.963 123.171 121.223 -0.025 0.000 2.268 148 L HA 0.379 4.719 4.340 0.000 0.000 0.289 148 L C 1.451 178.352 176.870 0.052 0.000 1.064 148 L CA -0.116 54.730 54.840 0.009 0.000 0.824 148 L CB 0.811 42.872 42.059 0.003 0.000 1.202 148 L HN 0.456 nan 8.230 nan 0.000 0.433 149 S N 0.752 116.496 115.700 0.073 0.000 2.587 149 S HA 0.011 4.481 4.470 0.000 0.000 0.260 149 S C 1.102 175.845 174.600 0.239 0.000 1.353 149 S CA -0.281 58.012 58.200 0.155 0.000 0.995 149 S CB 0.701 63.941 63.200 0.067 0.000 0.912 149 S HN 0.560 nan 8.310 nan 0.000 0.568 150 H N 0.774 119.844 119.070 0.001 0.000 2.389 150 H HA 0.101 4.657 4.556 0.000 0.000 0.299 150 H C 2.660 178.003 175.328 0.024 0.000 1.081 150 H CA 1.930 57.983 56.048 0.009 0.000 1.345 150 H CB -1.289 28.473 29.762 -0.001 0.000 1.393 150 H HN 0.909 nan 8.280 nan 0.000 0.520 151 E N 1.092 121.384 120.200 0.154 0.000 2.118 151 E HA -0.137 4.214 4.350 0.000 0.000 0.195 151 E C 2.479 179.144 176.600 0.109 0.000 0.992 151 E CA 1.644 58.099 56.400 0.092 0.000 0.804 151 E CB -1.052 28.679 29.700 0.052 0.000 0.741 151 E HN 0.299 nan 8.360 nan 0.000 0.458 152 V N 0.942 120.944 119.914 0.146 0.000 2.323 152 V HA -0.168 3.952 4.120 0.000 0.000 0.244 152 V C 2.583 178.851 176.094 0.290 0.000 1.041 152 V CA 1.425 63.871 62.300 0.244 0.000 1.025 152 V CB -0.414 31.535 31.823 0.210 0.000 0.656 152 V HN 0.557 nan 8.190 nan 0.000 0.451 153 I N 1.158 121.827 120.570 0.165 0.000 2.145 153 I HA -0.302 3.868 4.170 0.000 0.000 0.244 153 I C 2.692 178.884 176.117 0.125 0.000 1.075 153 I CA 2.300 63.666 61.300 0.110 0.000 1.332 153 I CB -1.711 36.288 38.000 -0.002 0.000 1.033 153 I HN 0.339 nan 8.210 nan 0.000 0.410 154 A N 0.619 123.496 122.820 0.096 0.000 1.898 154 A HA -0.215 4.106 4.320 0.000 0.000 0.216 154 A C 2.518 180.133 177.584 0.051 0.000 1.181 154 A CA 1.582 53.658 52.037 0.065 0.000 0.620 154 A CB -0.682 18.348 19.000 0.049 0.000 0.819 154 A HN 0.357 nan 8.150 nan 0.000 0.442 155 R N -1.568 118.955 120.500 0.037 0.000 2.139 155 R HA -0.158 4.183 4.340 0.000 0.000 0.243 155 R C 0.651 176.758 176.300 -0.322 0.000 1.145 155 R CA 2.015 58.022 56.100 -0.155 0.000 0.976 155 R CB -0.314 29.862 30.300 -0.207 0.000 0.866 155 R HN 0.499 nan 8.270 nan 0.000 0.449 156 F N -0.676 119.308 119.950 0.056 0.000 2.653 156 F HA 0.422 4.950 4.527 0.000 0.000 0.304 156 F C 0.853 176.680 175.800 0.045 0.000 1.092 156 F CA 0.140 58.183 58.000 0.071 0.000 1.279 156 F CB 0.753 39.850 39.000 0.161 0.000 1.044 156 F HN 0.089 nan 8.300 nan 0.000 0.564 157 A N 0.864 123.773 122.820 0.147 0.000 2.783 157 A HA -0.276 4.045 4.320 0.000 0.000 0.292 157 A C 0.528 178.151 177.584 0.065 0.000 1.495 157 A CA 0.219 52.308 52.037 0.087 0.000 0.787 157 A CB -2.740 16.296 19.000 0.060 0.000 1.017 157 A HN 0.384 nan 8.150 nan 0.000 0.516 158 I N -0.303 120.288 120.570 0.035 0.000 2.752 158 I HA 0.287 4.457 4.170 0.000 0.000 0.289 158 I C 1.344 177.406 176.117 -0.093 0.000 1.197 158 I CA 1.184 62.404 61.300 -0.134 0.000 1.432 158 I CB 0.630 38.484 38.000 -0.244 0.000 1.359 158 I HN 0.530 nan 8.210 nan 0.000 0.571 159 G N 5.599 114.332 108.800 -0.112 0.000 3.211 159 G HA2 0.676 4.636 3.960 0.000 0.000 0.262 159 G HA3 0.676 4.636 3.960 0.000 0.000 0.262 159 G C -1.771 173.103 174.900 -0.044 0.000 1.352 159 G CA -0.371 44.713 45.100 -0.028 0.000 1.004 159 G HN 0.411 nan 8.290 nan 0.000 0.559 160 F N 0.148 119.969 119.950 -0.216 0.000 2.588 160 F HA 0.666 5.193 4.527 0.000 0.000 0.314 160 F C -0.263 175.355 175.800 -0.304 0.000 1.134 160 F CA -1.089 56.755 58.000 -0.260 0.000 0.961 160 F CB 1.872 40.766 39.000 -0.177 0.000 1.239 160 F HN 0.675 nan 8.300 nan 0.000 0.448 161 A N 7.526 129.681 122.820 -1.108 0.000 2.279 161 A HA 0.677 4.997 4.320 0.000 0.000 0.306 161 A C -2.747 174.234 177.584 -1.004 0.000 1.300 161 A CA -1.677 49.878 52.037 -0.803 0.000 0.925 161 A CB -0.287 18.298 19.000 -0.692 0.000 1.152 161 A HN 0.486 nan 8.150 nan 0.000 0.544 162 P HA 0.172 nan 4.420 nan 0.000 0.271 162 P C -2.399 174.860 177.300 -0.070 0.000 1.233 162 P CA -0.875 62.158 63.100 -0.112 0.000 0.789 162 P CB 0.014 31.810 31.700 0.160 0.000 0.951 163 P HA 0.237 nan 4.420 nan 0.000 0.273 163 P C 0.079 177.349 177.300 -0.049 0.000 1.250 163 P CA 0.534 63.615 63.100 -0.032 0.000 0.793 163 P CB 0.237 31.929 31.700 -0.014 0.000 1.011 164 G N 0.370 109.064 108.800 -0.176 0.000 2.662 164 G HA2 0.015 3.975 3.960 0.000 0.000 0.686 164 G HA3 0.015 3.975 3.960 0.000 0.000 0.686 164 G C -1.153 173.715 174.900 -0.053 0.000 1.271 164 G CA -0.374 44.568 45.100 -0.263 0.000 0.816 164 G HN 0.578 nan 8.290 nan 0.000 0.608 165 W N 0.350 121.701 121.300 0.085 0.000 1.658 165 W HA 0.623 5.283 4.660 0.000 0.000 0.325 165 W C 0.273 176.878 176.519 0.143 0.000 0.833 165 W CA -0.922 56.505 57.345 0.136 0.000 2.665 165 W CB -0.404 29.147 29.460 0.152 0.000 1.615 165 W HN 0.708 nan 8.180 nan 0.000 0.589 166 D N -2.416 118.209 120.400 0.376 0.000 2.530 166 D HA -0.030 4.610 4.640 0.000 0.000 0.290 166 D C 0.980 177.374 176.300 0.156 0.000 1.398 166 D CA -0.128 54.023 54.000 0.253 0.000 0.848 166 D CB -0.853 40.091 40.800 0.241 0.000 1.279 166 D HN -0.105 nan 8.370 nan 0.000 0.483 167 N N 0.967 119.767 118.700 0.168 0.000 2.061 167 N HA -0.105 4.636 4.740 0.000 0.000 0.193 167 N C 1.703 177.196 175.510 -0.028 0.000 1.030 167 N CA 1.414 54.520 53.050 0.094 0.000 0.856 167 N CB 0.169 38.825 38.487 0.282 0.000 1.023 167 N HN 0.120 nan 8.380 nan 0.000 0.424 168 V N 1.808 121.772 119.914 0.083 0.000 2.535 168 V HA -0.012 4.108 4.120 0.000 0.000 0.246 168 V C 2.227 178.399 176.094 0.131 0.000 1.045 168 V CA 0.485 62.841 62.300 0.094 0.000 1.058 168 V CB -0.236 31.616 31.823 0.048 0.000 0.689 168 V HN 0.297 nan 8.190 nan 0.000 0.461 169 L N 0.444 121.731 121.223 0.106 0.000 2.265 169 L HA -0.058 4.282 4.340 0.000 0.000 0.215 169 L C 1.500 178.409 176.870 0.064 0.000 1.117 169 L CA 1.900 56.793 54.840 0.088 0.000 0.782 169 L CB -0.511 41.609 42.059 0.101 0.000 0.914 169 L HN 0.330 nan 8.230 nan 0.000 0.441 170 K N -0.470 119.957 120.400 0.044 0.000 2.593 170 K HA 0.201 4.521 4.320 0.000 0.000 0.208 170 K C 0.895 177.437 176.600 -0.097 0.000 1.051 170 K CA -0.130 56.151 56.287 -0.010 0.000 1.111 170 K CB 0.803 33.303 32.500 -0.000 0.000 0.849 170 K HN 0.245 nan 8.250 nan 0.000 0.479 171 R N -1.390 119.043 120.500 -0.112 0.000 2.676 171 R HA 0.185 4.525 4.340 0.000 0.000 0.241 171 R C 0.444 176.360 176.300 -0.639 0.000 0.964 171 R CA 0.220 56.066 56.100 -0.423 0.000 1.054 171 R CB 0.572 30.519 30.300 -0.588 0.000 1.603 171 R HN 0.038 nan 8.270 nan 0.000 0.577 172 F N -2.032 117.835 119.950 -0.139 0.000 2.815 172 F HA 0.324 4.851 4.527 0.000 0.000 0.328 172 F C 1.775 177.537 175.800 -0.064 0.000 0.982 172 F CA -0.016 57.925 58.000 -0.099 0.000 1.154 172 F CB 0.125 39.060 39.000 -0.108 0.000 0.980 172 F HN -0.036 nan 8.300 nan 0.000 0.603 173 G N 0.175 109.061 108.800 0.144 0.000 3.124 173 G HA2 0.181 4.141 3.960 0.000 0.000 0.212 173 G HA3 0.181 4.141 3.960 0.000 0.000 0.212 173 G C 1.693 176.614 174.900 0.035 0.000 1.181 173 G CA 0.615 45.759 45.100 0.073 0.000 0.803 173 G HN 0.448 nan 8.290 nan 0.000 0.529 174 G N 0.010 108.819 108.800 0.014 0.000 2.534 174 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 174 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 174 G C 0.746 175.646 174.900 0.001 0.000 1.128 174 G CA -0.197 44.901 45.100 -0.003 0.000 0.784 174 G HN 0.416 nan 8.290 nan 0.000 0.542 175 N N 0.068 118.773 118.700 0.009 0.000 2.399 175 N HA 0.271 5.011 4.740 0.000 0.000 0.295 175 N C -1.917 173.603 175.510 0.016 0.000 1.048 175 N CA -1.878 51.178 53.050 0.010 0.000 0.886 175 N CB 2.710 41.203 38.487 0.011 0.000 1.185 175 N HN -0.243 nan 8.380 nan 0.000 0.487 176 P HA -0.119 nan 4.420 nan 0.000 0.214 176 P C 1.195 178.504 177.300 0.015 0.000 1.163 176 P CA 2.505 65.612 63.100 0.012 0.000 0.889 176 P CB 0.159 31.865 31.700 0.009 0.000 0.790 177 E N 0.191 120.401 120.200 0.017 0.000 2.021 177 E HA -0.316 4.034 4.350 0.000 0.000 0.200 177 E C 1.845 178.459 176.600 0.025 0.000 1.015 177 E CA 2.230 58.642 56.400 0.020 0.000 0.824 177 E CB -2.200 27.513 29.700 0.022 0.000 0.762 177 E HN 0.321 nan 8.360 nan 0.000 0.454 178 N N -0.073 118.645 118.700 0.031 0.000 2.094 178 N HA -0.132 4.608 4.740 0.000 0.000 0.191 178 N C 1.851 177.381 175.510 0.034 0.000 1.023 178 N CA 1.398 54.472 53.050 0.040 0.000 0.857 178 N CB -0.339 38.183 38.487 0.058 0.000 1.013 178 N HN 0.470 nan 8.380 nan 0.000 0.426 179 R N 0.405 120.923 120.500 0.029 0.000 2.132 179 R HA -0.238 4.102 4.340 0.000 0.000 0.233 179 R C 2.122 178.429 176.300 0.013 0.000 1.125 179 R CA 1.893 58.006 56.100 0.021 0.000 0.914 179 R CB -0.391 29.919 30.300 0.016 0.000 0.845 179 R HN 0.152 nan 8.270 nan 0.000 0.431 180 Q N 0.427 120.234 119.800 0.012 0.000 2.062 180 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 180 Q C 2.039 178.045 176.000 0.011 0.000 0.996 180 Q CA 2.395 58.203 55.803 0.009 0.000 0.859 180 Q CB -0.751 27.994 28.738 0.012 0.000 0.920 180 Q HN 0.278 nan 8.270 nan 0.000 0.415 181 S N -0.824 114.885 115.700 0.016 0.000 2.392 181 S HA -0.199 4.271 4.470 0.000 0.000 0.225 181 S C 1.866 176.472 174.600 0.010 0.000 1.041 181 S CA 1.760 59.970 58.200 0.016 0.000 1.100 181 S CB -0.647 62.567 63.200 0.023 0.000 1.029 181 S HN 0.502 nan 8.310 nan 0.000 0.424 182 L N 0.878 122.104 121.223 0.006 0.000 2.197 182 L HA -0.157 4.183 4.340 0.000 0.000 0.215 182 L C 2.240 179.111 176.870 0.002 0.000 1.095 182 L CA 1.117 55.954 54.840 -0.004 0.000 0.764 182 L CB -0.483 41.568 42.059 -0.013 0.000 0.897 182 L HN 0.443 nan 8.230 nan 0.000 0.436 183 I N -0.529 120.041 120.570 -0.000 0.000 2.193 183 I HA -0.262 3.908 4.170 0.000 0.000 0.240 183 I C 2.101 178.224 176.117 0.010 0.000 1.084 183 I CA 1.192 62.488 61.300 -0.006 0.000 1.365 183 I CB -0.466 37.525 38.000 -0.014 0.000 1.064 183 I HN 0.302 nan 8.210 nan 0.000 0.410 184 D N 1.708 122.117 120.400 0.015 0.000 2.123 184 D HA -0.189 4.451 4.640 0.000 0.000 0.196 184 D C 2.126 178.451 176.300 0.041 0.000 0.992 184 D CA 1.579 55.594 54.000 0.025 0.000 0.833 184 D CB -0.342 40.471 40.800 0.021 0.000 0.954 184 D HN 0.364 nan 8.370 nan 0.000 0.455 185 A N 0.759 123.600 122.820 0.036 0.000 2.178 185 A HA 0.281 4.601 4.320 0.000 0.000 0.218 185 A C 1.401 179.045 177.584 0.101 0.000 1.157 185 A CA 1.369 53.440 52.037 0.056 0.000 0.689 185 A CB -0.729 18.286 19.000 0.024 0.000 0.787 185 A HN 0.443 nan 8.150 nan 0.000 0.465 189 V N -0.503 119.190 119.914 -0.368 0.000 3.049 189 V HA 0.782 4.902 4.120 0.000 0.000 0.309 189 V C -0.531 175.366 176.094 -0.327 0.000 1.148 189 V CA -0.615 61.457 62.300 -0.379 0.000 0.990 189 V CB 2.367 33.868 31.823 -0.536 0.000 1.039 189 V HN 0.841 nan 8.190 nan 0.000 0.430 190 T N -0.531 113.949 114.554 -0.122 0.000 2.861 190 T HA 0.555 4.906 4.350 0.000 0.000 0.287 190 T C -0.604 174.124 174.700 0.047 0.000 1.003 190 T CA -0.804 61.291 62.100 -0.010 0.000 0.977 190 T CB 1.543 70.405 68.868 -0.011 0.000 0.996 190 T HN 0.496 nan 8.240 nan 0.000 0.448 191 N N 2.086 120.843 118.700 0.094 0.000 2.463 191 N HA 0.178 4.918 4.740 0.000 0.000 0.270 191 N C 0.857 176.378 175.510 0.017 0.000 1.205 191 N CA -0.566 52.520 53.050 0.060 0.000 0.974 191 N CB 1.142 39.645 38.487 0.027 0.000 1.197 191 N HN 0.699 nan 8.380 nan 0.000 0.504 192 D N 1.223 121.627 120.400 0.007 0.000 2.149 192 D HA -0.246 4.394 4.640 0.000 0.000 0.194 192 D C 1.714 178.010 176.300 -0.007 0.000 1.001 192 D CA 1.725 55.725 54.000 -0.001 0.000 0.849 192 D CB -0.396 40.402 40.800 -0.004 0.000 0.939 192 D HN 0.722 nan 8.370 nan 0.000 0.449 193 Q N 0.756 120.547 119.800 -0.015 0.000 2.308 193 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 193 Q C 1.990 177.981 176.000 -0.016 0.000 0.985 193 Q CA 2.370 58.160 55.803 -0.022 0.000 0.881 193 Q CB -0.995 27.719 28.738 -0.040 0.000 0.917 193 Q HN 0.603 nan 8.270 nan 0.000 0.443 194 G N -1.109 107.686 108.800 -0.008 0.000 2.135 194 G HA2 -0.153 3.807 3.960 0.000 0.000 0.183 194 G HA3 -0.153 3.807 3.960 0.000 0.000 0.183 194 G C 0.064 174.963 174.900 -0.002 0.000 1.004 194 G CA 0.022 45.120 45.100 -0.003 0.000 0.677 194 G HN 0.598 nan 8.290 nan 0.000 0.512 195 R N 0.521 121.020 120.500 -0.001 0.000 2.393 195 R HA 0.630 4.970 4.340 0.000 0.000 0.310 195 R C -0.267 176.072 176.300 0.065 0.000 0.968 195 R CA -0.335 55.767 56.100 0.003 0.000 0.867 195 R CB 1.504 31.773 30.300 -0.053 0.000 1.124 195 R HN 0.191 nan 8.270 nan 0.000 0.450 196 S N 2.542 118.276 115.700 0.057 0.000 2.525 196 S HA 0.562 5.032 4.470 0.000 0.000 0.290 196 S C -1.039 173.639 174.600 0.130 0.000 1.152 196 S CA -0.765 57.468 58.200 0.056 0.000 1.072 196 S CB 0.858 64.064 63.200 0.009 0.000 1.027 196 S HN 0.589 nan 8.310 nan 0.000 0.500 197 Y N -1.618 118.644 120.300 -0.063 0.000 2.656 197 Y HA 0.577 5.128 4.550 0.000 0.000 0.334 197 Y C -1.377 174.551 175.900 0.046 0.000 1.179 197 Y CA -1.540 56.537 58.100 -0.039 0.000 1.050 197 Y CB 0.094 38.434 38.460 -0.200 0.000 1.308 197 Y HN 0.367 nan 8.280 nan 0.000 0.456 198 D N 1.459 121.994 120.400 0.226 0.000 2.488 198 D HA 0.147 4.787 4.640 0.000 0.000 0.238 198 D C 0.689 177.050 176.300 0.101 0.000 1.138 198 D CA 0.280 54.382 54.000 0.170 0.000 0.873 198 D CB 1.134 42.101 40.800 0.278 0.000 1.183 198 D HN 0.694 nan 8.370 nan 0.000 0.458 199 R N 1.434 121.964 120.500 0.049 0.000 2.128 199 R HA 0.109 4.449 4.340 0.000 0.000 0.211 199 R C 0.126 176.383 176.300 -0.072 0.000 1.067 199 R CA 0.254 56.327 56.100 -0.045 0.000 1.010 199 R CB 0.228 30.490 30.300 -0.063 0.000 0.922 199 R HN 0.300 nan 8.270 nan 0.000 0.457 200 F N 1.999 121.935 119.950 -0.024 0.000 2.350 200 F HA 0.388 4.916 4.527 0.000 0.000 0.365 200 F C -0.210 175.531 175.800 -0.099 0.000 1.122 200 F CA -0.301 57.644 58.000 -0.091 0.000 1.139 200 F CB 1.046 39.922 39.000 -0.206 0.000 1.220 200 F HN -0.180 nan 8.300 nan 0.000 0.499 201 R N 1.787 122.290 120.500 0.006 0.000 2.621 201 R HA 0.406 4.746 4.340 0.000 0.000 0.292 201 R C -0.444 175.763 176.300 -0.156 0.000 0.969 201 R CA -1.162 54.911 56.100 -0.044 0.000 0.887 201 R CB 1.654 31.981 30.300 0.046 0.000 1.180 201 R HN 0.587 nan 8.270 nan 0.000 0.450 202 E N 1.413 121.439 120.200 -0.291 0.000 2.228 202 E HA -0.269 4.081 4.350 0.000 0.000 0.213 202 E C -1.023 175.423 176.600 -0.256 0.000 1.282 202 E CA 0.864 57.094 56.400 -0.285 0.000 0.707 202 E CB -0.766 28.900 29.700 -0.057 0.000 1.150 202 E HN 0.422 nan 8.360 nan 0.000 0.362 203 R N -0.573 119.662 120.500 -0.441 0.000 2.621 203 R HA 0.483 4.824 4.340 0.000 0.000 0.284 203 R C -0.089 176.073 176.300 -0.229 0.000 0.998 203 R CA -0.939 55.031 56.100 -0.217 0.000 0.895 203 R CB 1.847 32.089 30.300 -0.096 0.000 1.195 203 R HN -0.089 nan 8.270 nan 0.000 0.450 207 P HA 0.413 nan 4.420 nan 0.000 0.275 207 P C -0.501 176.724 177.300 -0.125 0.000 1.228 207 P CA -0.088 62.853 63.100 -0.265 0.000 0.786 207 P CB 1.798 33.356 31.700 -0.237 0.000 0.927 208 I N 2.896 123.251 120.570 -0.358 0.000 2.362 208 I HA 0.404 4.574 4.170 0.000 0.000 0.289 208 I C 0.777 176.719 176.117 -0.291 0.000 0.994 208 I CA -0.638 60.565 61.300 -0.161 0.000 1.158 208 I CB 1.442 39.320 38.000 -0.204 0.000 1.315 208 I HN 0.146 nan 8.210 nan 0.000 0.451 209 R N 3.840 124.208 120.500 -0.219 0.000 2.637 209 R HA 0.381 4.721 4.340 0.000 0.000 0.291 209 R C -0.775 175.436 176.300 -0.148 0.000 0.963 209 R CA -0.940 54.999 56.100 -0.269 0.000 0.901 209 R CB 1.796 31.822 30.300 -0.457 0.000 1.160 209 R HN 0.627 nan 8.270 nan 0.000 0.457 210 D N 1.283 121.617 120.400 -0.110 0.000 2.425 210 D HA 0.024 4.664 4.640 0.000 0.000 0.274 210 D C 0.371 176.686 176.300 0.025 0.000 1.242 210 D CA -0.402 53.599 54.000 0.002 0.000 1.060 210 D CB 0.494 41.324 40.800 0.050 0.000 1.112 210 D HN 0.319 nan 8.370 nan 0.000 0.561 211 K N -1.054 119.390 120.400 0.074 0.000 2.211 211 K HA -0.082 4.238 4.320 0.000 0.000 0.204 211 K C 1.941 178.608 176.600 0.111 0.000 1.047 211 K CA 1.008 57.355 56.287 0.100 0.000 0.935 211 K CB -0.083 32.466 32.500 0.081 0.000 0.728 211 K HN 0.179 nan 8.250 nan 0.000 0.452 212 R N -0.551 119.984 120.500 0.058 0.000 2.161 212 R HA 0.074 4.414 4.340 0.000 0.000 0.213 212 R C 1.527 177.825 176.300 -0.003 0.000 1.055 212 R CA 1.119 57.243 56.100 0.041 0.000 0.996 212 R CB -0.161 30.146 30.300 0.011 0.000 0.901 212 R HN 0.485 nan 8.270 nan 0.000 0.456 213 G N 1.761 110.427 108.800 -0.224 0.000 2.168 213 G HA2 -0.245 3.715 3.960 0.000 0.000 0.197 213 G HA3 -0.245 3.715 3.960 0.000 0.000 0.197 213 G C -0.119 174.415 174.900 -0.610 0.000 0.997 213 G CA 0.016 44.558 45.100 -0.931 0.000 0.658 213 G HN 0.426 nan 8.290 nan 0.000 0.513 214 R N 0.199 120.527 120.500 -0.286 0.000 2.410 214 R HA 0.700 5.040 4.340 0.000 0.000 0.288 214 R C 0.031 176.204 176.300 -0.212 0.000 1.051 214 R CA -0.778 55.221 56.100 -0.170 0.000 1.021 214 R CB 1.729 32.035 30.300 0.009 0.000 1.032 214 R HN 0.057 nan 8.270 nan 0.000 0.481 215 V N 4.576 124.356 119.914 -0.223 0.000 2.572 215 V HA 0.031 4.151 4.120 0.000 0.000 0.291 215 V C 1.299 177.182 176.094 -0.351 0.000 1.039 215 V CA 0.181 62.278 62.300 -0.338 0.000 1.055 215 V CB 0.645 32.255 31.823 -0.355 0.000 0.969 215 V HN 0.930 nan 8.190 nan 0.000 0.482 216 I N 1.188 121.471 120.570 -0.477 0.000 4.557 216 I HA 0.730 4.900 4.170 0.000 0.000 0.333 216 I C 0.594 176.268 176.117 -0.738 0.000 1.332 216 I CA 0.110 61.117 61.300 -0.489 0.000 1.240 216 I CB 0.859 38.662 38.000 -0.329 0.000 1.312 216 I HN 0.656 nan 8.210 nan 0.000 0.457 217 G N 0.754 108.975 108.800 -0.964 0.000 2.506 217 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 217 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 217 G C -2.036 172.273 174.900 -0.985 0.000 1.425 217 G CA -0.516 43.963 45.100 -1.035 0.000 0.788 217 G HN 0.019 nan 8.290 nan 0.000 0.490 218 F N -0.797 118.928 119.950 -0.375 0.000 2.613 218 F HA 0.758 5.285 4.527 0.000 0.000 0.314 218 F C 0.545 176.266 175.800 -0.132 0.000 1.075 218 F CA -0.499 57.319 58.000 -0.302 0.000 0.945 218 F CB 3.009 41.693 39.000 -0.526 0.000 1.310 218 F HN 0.760 nan 8.300 nan 0.000 0.467 219 G N 0.132 109.000 108.800 0.115 0.000 2.683 219 G HA2 0.568 4.528 3.960 0.000 0.000 0.299 219 G HA3 0.568 4.528 3.960 0.000 0.000 0.299 219 G C -1.268 173.820 174.900 0.314 0.000 1.432 219 G CA -0.862 44.341 45.100 0.171 0.000 0.978 219 G HN 0.924 nan 8.290 nan 0.000 0.513 220 G N 1.169 110.259 108.800 0.484 0.000 2.609 220 G HA2 0.594 4.554 3.960 0.000 0.000 0.308 220 G HA3 0.594 4.554 3.960 0.000 0.000 0.308 220 G C -0.546 174.504 174.900 0.251 0.000 1.369 220 G CA -0.824 44.511 45.100 0.392 0.000 0.958 220 G HN 0.720 nan 8.290 nan 0.000 0.499 221 R N 2.350 122.960 120.500 0.185 0.000 2.474 221 R HA 0.608 4.948 4.340 0.000 0.000 0.295 221 R C -0.360 175.844 176.300 -0.159 0.000 0.980 221 R CA -0.500 55.513 56.100 -0.145 0.000 0.934 221 R CB 1.421 31.580 30.300 -0.234 0.000 1.101 221 R HN 0.279 nan 8.270 nan 0.000 0.469 222 V N 5.588 125.351 119.914 -0.253 0.000 2.881 222 V HA 0.049 4.169 4.120 0.000 0.000 0.303 222 V C 1.589 177.518 176.094 -0.274 0.000 1.070 222 V CA -0.208 61.971 62.300 -0.201 0.000 1.074 222 V CB 1.342 33.062 31.823 -0.172 0.000 1.012 222 V HN 0.853 nan 8.190 nan 0.000 0.482 223 L N 2.107 123.204 121.223 -0.210 0.000 2.022 223 L HA 0.238 4.579 4.340 0.000 0.000 0.204 223 L C 1.281 177.994 176.870 -0.262 0.000 1.076 223 L CA 1.695 56.357 54.840 -0.298 0.000 0.749 223 L CB -0.310 41.679 42.059 -0.116 0.000 0.903 223 L HN 0.818 nan 8.230 nan 0.000 0.439 224 G N -1.797 106.917 108.800 -0.143 0.000 2.537 224 G HA2 0.202 4.163 3.960 0.000 0.000 0.308 224 G HA3 0.202 4.163 3.960 0.000 0.000 0.308 224 G C -0.710 174.141 174.900 -0.082 0.000 1.237 224 G CA -0.659 44.381 45.100 -0.100 0.000 0.968 224 G HN 0.075 nan 8.290 nan 0.000 0.481 225 N N 1.680 120.343 118.700 -0.061 0.000 1.994 225 N HA -0.098 4.642 4.740 0.000 0.000 0.282 225 N C -0.832 174.652 175.510 -0.043 0.000 1.372 225 N CA 1.305 54.327 53.050 -0.047 0.000 0.983 225 N CB 0.040 38.510 38.487 -0.029 0.000 1.390 225 N HN 0.611 nan 8.380 nan 0.000 0.481 226 D N 0.733 121.102 120.400 -0.051 0.000 2.886 226 D HA 0.173 4.813 4.640 0.000 0.000 0.216 226 D C -1.213 175.058 176.300 -0.049 0.000 1.256 226 D CA -0.333 53.641 54.000 -0.043 0.000 0.844 226 D CB 1.602 42.373 40.800 -0.049 0.000 1.669 226 D HN 0.119 nan 8.370 nan 0.000 0.513 227 T N 2.278 116.812 114.554 -0.034 0.000 2.925 227 T HA 0.762 5.112 4.350 0.000 0.000 0.285 227 T C -2.330 172.350 174.700 -0.034 0.000 1.021 227 T CA -1.315 60.766 62.100 -0.032 0.000 1.042 227 T CB 1.204 70.063 68.868 -0.016 0.000 1.037 227 T HN 0.264 nan 8.240 nan 0.000 0.481 228 P HA 0.385 nan 4.420 nan 0.000 0.276 228 P C 0.638 177.907 177.300 -0.051 0.000 1.244 228 P CA -0.640 62.446 63.100 -0.024 0.000 0.801 228 P CB 0.878 32.577 31.700 -0.003 0.000 1.006 229 K N 0.635 121.010 120.400 -0.041 0.000 1.969 229 K HA -0.113 4.207 4.320 0.000 0.000 0.216 229 K C 0.066 176.498 176.600 -0.280 0.000 1.048 229 K CA 1.484 57.671 56.287 -0.167 0.000 0.948 229 K CB -0.301 32.141 32.500 -0.096 0.000 0.726 229 K HN 0.404 nan 8.250 nan 0.000 0.442 230 Y N -0.321 119.982 120.300 0.006 0.000 2.419 230 Y HA 0.464 5.014 4.550 0.000 0.000 0.328 230 Y C -0.493 175.435 175.900 0.046 0.000 1.162 230 Y CA -1.045 57.085 58.100 0.049 0.000 1.174 230 Y CB 1.427 39.912 38.460 0.042 0.000 1.228 230 Y HN 0.017 nan 8.280 nan 0.000 0.473 231 L N 3.561 124.935 121.223 0.252 0.000 2.464 231 L HA 0.537 4.877 4.340 0.000 0.000 0.266 231 L C -1.635 175.456 176.870 0.369 0.000 0.965 231 L CA -0.626 54.303 54.840 0.148 0.000 0.833 231 L CB 1.556 43.509 42.059 -0.177 0.000 1.296 231 L HN 0.640 nan 8.230 nan 0.000 0.405 232 N N 2.371 121.270 118.700 0.332 0.000 2.314 232 N HA 0.456 5.196 4.740 0.000 0.000 0.304 232 N C -0.825 174.962 175.510 0.461 0.000 1.073 232 N CA -0.643 52.667 53.050 0.434 0.000 0.822 232 N CB 2.022 40.718 38.487 0.348 0.000 1.280 232 N HN 0.572 nan 8.380 nan 0.000 0.489 233 S N 2.158 118.162 115.700 0.506 0.000 2.568 233 S HA 0.184 4.654 4.470 0.000 0.000 0.282 233 S C -1.816 173.023 174.600 0.398 0.000 1.338 233 S CA -0.553 57.908 58.200 0.435 0.000 1.045 233 S CB 0.264 63.636 63.200 0.287 0.000 0.873 233 S HN 0.472 nan 8.310 nan 0.000 0.516 234 P HA 0.212 nan 4.420 nan 0.000 0.279 234 P C -0.641 176.769 177.300 0.184 0.000 1.282 234 P CA -0.568 62.645 63.100 0.187 0.000 0.788 234 P CB 0.519 32.294 31.700 0.124 0.000 1.139 235 E N -0.391 119.825 120.200 0.027 0.000 2.313 235 E HA 0.317 4.667 4.350 0.000 0.000 0.276 235 E C 0.106 176.679 176.600 -0.044 0.000 1.031 235 E CA -0.060 56.273 56.400 -0.112 0.000 0.857 235 E CB 0.687 30.298 29.700 -0.148 0.000 1.040 235 E HN 0.494 nan 8.360 nan 0.000 0.408 236 T N -1.376 113.122 114.554 -0.093 0.000 2.888 236 T HA 0.193 4.543 4.350 0.000 0.000 0.288 236 T C 0.441 174.997 174.700 -0.240 0.000 1.063 236 T CA -0.912 61.138 62.100 -0.083 0.000 1.010 236 T CB 1.100 69.965 68.868 -0.005 0.000 1.214 236 T HN 0.170 nan 8.240 nan 0.000 0.533 237 D N 0.137 120.469 120.400 -0.113 0.000 2.403 237 D HA 0.016 4.656 4.640 0.000 0.000 0.227 237 D C 1.488 177.743 176.300 -0.075 0.000 0.995 237 D CA 0.817 54.779 54.000 -0.062 0.000 0.928 237 D CB -0.113 40.708 40.800 0.035 0.000 0.887 237 D HN 0.689 nan 8.370 nan 0.000 0.529 238 I N -4.772 115.697 120.570 -0.169 0.000 4.607 238 I HA 0.223 4.394 4.170 0.000 0.000 0.324 238 I C -0.071 175.998 176.117 -0.081 0.000 1.279 238 I CA -0.389 60.827 61.300 -0.140 0.000 1.286 238 I CB 0.578 38.296 38.000 -0.469 0.000 1.265 238 I HN -0.290 nan 8.210 nan 0.000 0.446 239 F N 4.699 124.437 119.950 -0.354 0.000 2.347 239 F HA 0.552 5.079 4.527 0.000 0.000 0.366 239 F C -0.921 174.669 175.800 -0.349 0.000 1.107 239 F CA -1.000 56.842 58.000 -0.264 0.000 1.058 239 F CB 0.324 39.214 39.000 -0.183 0.000 1.236 239 F HN 0.023 nan 8.300 nan 0.000 0.456 240 H N 6.453 125.390 119.070 -0.222 0.000 2.718 240 H HA 0.240 4.796 4.556 0.000 0.000 0.295 240 H C 0.866 175.989 175.328 -0.342 0.000 1.051 240 H CA -0.434 55.432 56.048 -0.302 0.000 1.260 240 H CB 1.509 31.202 29.762 -0.114 0.000 1.403 240 H HN 0.658 nan 8.280 nan 0.000 0.488 241 K N 1.507 121.643 120.400 -0.440 0.000 2.444 241 K HA -0.121 4.199 4.320 0.000 0.000 0.200 241 K C 1.560 178.220 176.600 0.099 0.000 1.045 241 K CA 1.248 57.417 56.287 -0.196 0.000 0.934 241 K CB 0.241 32.636 32.500 -0.176 0.000 0.756 241 K HN 0.544 nan 8.250 nan 0.000 0.477 242 G N 0.336 109.158 108.800 0.036 0.000 3.126 242 G HA2 -0.039 3.921 3.960 0.000 0.000 0.224 242 G HA3 -0.039 3.921 3.960 0.000 0.000 0.224 242 G C 0.960 175.635 174.900 -0.375 0.000 1.142 242 G CA -0.367 44.665 45.100 -0.114 0.000 0.759 242 G HN 0.192 nan 8.290 nan 0.000 0.550 243 R N -0.456 120.034 120.500 -0.018 0.000 2.565 243 R HA 0.314 4.654 4.340 0.000 0.000 0.347 243 R C -0.249 176.156 176.300 0.174 0.000 1.010 243 R CA -0.182 55.925 56.100 0.011 0.000 1.126 243 R CB 0.608 30.921 30.300 0.021 0.000 1.331 243 R HN 0.122 nan 8.270 nan 0.000 0.552 244 Q N 0.761 120.733 119.800 0.286 0.000 2.451 244 Q HA 0.500 4.840 4.340 0.000 0.000 0.281 244 Q C -1.081 175.063 176.000 0.240 0.000 1.099 244 Q CA -0.666 55.291 55.803 0.258 0.000 0.806 244 Q CB 3.037 31.941 28.738 0.277 0.000 1.419 244 Q HN 0.079 nan 8.270 nan 0.000 0.427 245 L N 1.623 122.937 121.223 0.152 0.000 2.406 245 L HA 0.386 4.726 4.340 0.000 0.000 0.272 245 L C -0.859 176.090 176.870 0.133 0.000 0.980 245 L CA -0.996 53.890 54.840 0.077 0.000 0.831 245 L CB 1.498 43.560 42.059 0.006 0.000 1.253 245 L HN 0.586 nan 8.230 nan 0.000 0.406 246 Y N 2.736 123.085 120.300 0.082 0.000 2.526 246 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 246 Y C 1.294 177.281 175.900 0.144 0.000 1.156 246 Y CA 1.525 59.706 58.100 0.134 0.000 1.419 246 Y CB 1.036 39.605 38.460 0.183 0.000 1.250 246 Y HN 0.813 nan 8.280 nan 0.000 0.540 247 G N 4.501 113.040 108.800 -0.436 0.000 2.199 247 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 247 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 247 G C 0.919 175.780 174.900 -0.065 0.000 0.982 247 G CA 0.427 45.426 45.100 -0.168 0.000 0.632 247 G HN 0.740 nan 8.290 nan 0.000 0.529 248 L N -0.818 120.388 121.223 -0.028 0.000 2.005 248 L HA 0.013 4.353 4.340 0.000 0.000 0.207 248 L C 2.467 179.326 176.870 -0.017 0.000 1.072 248 L CA 2.454 57.291 54.840 -0.005 0.000 0.744 248 L CB -0.466 41.607 42.059 0.024 0.000 0.895 248 L HN 0.453 nan 8.230 nan 0.000 0.433 249 Y N 1.622 121.853 120.300 -0.114 0.000 2.014 249 Y HA -0.360 4.190 4.550 0.000 0.000 0.272 249 Y C 2.621 178.430 175.900 -0.153 0.000 1.164 249 Y CA 2.349 60.377 58.100 -0.119 0.000 1.114 249 Y CB -0.521 37.859 38.460 -0.134 0.000 0.961 249 Y HN 0.343 nan 8.280 nan 0.000 0.489 250 E N 0.558 120.578 120.200 -0.300 0.000 2.219 250 E HA -0.237 4.113 4.350 0.000 0.000 0.198 250 E C 2.236 178.616 176.600 -0.366 0.000 0.998 250 E CA 1.293 57.410 56.400 -0.471 0.000 0.818 250 E CB -0.887 28.462 29.700 -0.586 0.000 0.741 250 E HN 0.616 nan 8.360 nan 0.000 0.477 251 A N 1.547 124.229 122.820 -0.229 0.000 1.898 251 A HA -0.103 4.217 4.320 0.000 0.000 0.214 251 A C 2.073 179.576 177.584 -0.135 0.000 1.183 251 A CA 0.735 52.697 52.037 -0.124 0.000 0.622 251 A CB -0.317 18.664 19.000 -0.033 0.000 0.824 251 A HN 0.157 nan 8.150 nan 0.000 0.444 252 Q N -0.491 119.208 119.800 -0.167 0.000 2.515 252 Q HA -0.039 4.301 4.340 0.000 0.000 0.214 252 Q C 1.397 177.270 176.000 -0.212 0.000 0.971 252 Q CA 0.256 55.970 55.803 -0.149 0.000 0.952 252 Q CB 0.110 28.783 28.738 -0.109 0.000 0.999 252 Q HN 0.561 nan 8.270 nan 0.000 0.524 253 Q N 0.115 119.738 119.800 -0.294 0.000 2.226 253 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 253 Q C 1.243 177.137 176.000 -0.176 0.000 0.945 253 Q CA 0.887 56.508 55.803 -0.302 0.000 0.861 253 Q CB 0.290 28.772 28.738 -0.427 0.000 0.953 253 Q HN 0.404 nan 8.270 nan 0.000 0.490 254 D N 0.928 121.241 120.400 -0.145 0.000 2.084 254 D HA -0.034 4.606 4.640 0.000 0.000 0.196 254 D C 0.201 176.463 176.300 -0.064 0.000 0.985 254 D CA 0.871 54.820 54.000 -0.086 0.000 0.826 254 D CB 0.064 40.831 40.800 -0.055 0.000 0.978 254 D HN 0.244 nan 8.370 nan 0.000 0.456 255 N N -0.732 117.932 118.700 -0.060 0.000 2.258 255 N HA 0.424 5.164 4.740 0.000 0.000 0.299 255 N C 0.095 175.572 175.510 -0.055 0.000 1.047 255 N CA -0.373 52.649 53.050 -0.046 0.000 0.814 255 N CB 2.628 41.096 38.487 -0.030 0.000 1.413 255 N HN -0.103 nan 8.380 nan 0.000 0.478 256 A N 1.649 124.441 122.820 -0.047 0.000 1.970 256 A HA -0.024 4.296 4.320 0.000 0.000 0.216 256 A C 0.621 178.187 177.584 -0.030 0.000 1.170 256 A CA 1.097 53.108 52.037 -0.043 0.000 0.645 256 A CB 0.129 19.109 19.000 -0.033 0.000 0.816 256 A HN 0.679 nan 8.150 nan 0.000 0.447 257 E N 0.643 120.827 120.200 -0.026 0.000 3.167 257 E HA 0.248 4.598 4.350 0.000 0.000 0.212 257 E C -2.670 173.913 176.600 -0.029 0.000 1.143 257 E CA -1.988 54.401 56.400 -0.020 0.000 1.002 257 E CB 0.600 30.293 29.700 -0.011 0.000 1.315 257 E HN 0.264 nan 8.360 nan 0.000 0.422 258 P HA -0.108 nan 4.420 nan 0.000 0.266 258 P C 0.547 177.803 177.300 -0.073 0.000 1.180 258 P CA 0.266 63.334 63.100 -0.053 0.000 0.765 258 P CB 0.642 32.313 31.700 -0.049 0.000 0.806 259 N N 1.935 120.570 118.700 -0.108 0.000 2.416 259 N HA -0.040 4.701 4.740 0.000 0.000 0.177 259 N C 0.587 176.004 175.510 -0.155 0.000 1.036 259 N CA 0.789 53.770 53.050 -0.114 0.000 0.901 259 N CB 0.191 38.605 38.487 -0.123 0.000 0.976 259 N HN 0.548 nan 8.380 nan 0.000 0.444 260 R N -0.789 119.574 120.500 -0.228 0.000 2.753 260 R HA 0.439 4.779 4.340 0.000 0.000 0.272 260 R C -1.958 174.190 176.300 -0.254 0.000 1.034 260 R CA -0.682 55.268 56.100 -0.250 0.000 0.869 260 R CB 0.754 30.868 30.300 -0.309 0.000 1.264 260 R HN -0.173 nan 8.270 nan 0.000 0.481 261 L N 1.733 122.866 121.223 -0.151 0.000 2.408 261 L HA 0.553 4.893 4.340 0.000 0.000 0.268 261 L C -1.276 175.604 176.870 0.017 0.000 0.986 261 L CA -1.314 53.514 54.840 -0.019 0.000 0.820 261 L CB 2.220 44.232 42.059 -0.078 0.000 1.303 261 L HN 0.540 nan 8.230 nan 0.000 0.411 262 L N 3.597 124.921 121.223 0.168 0.000 2.296 262 L HA 0.557 4.897 4.340 0.000 0.000 0.286 262 L C -0.721 176.141 176.870 -0.012 0.000 1.023 262 L CA -0.260 54.634 54.840 0.090 0.000 0.812 262 L CB 1.800 43.984 42.059 0.209 0.000 1.223 262 L HN 0.276 nan 8.230 nan 0.000 0.421 263 V N 6.415 126.266 119.914 -0.105 0.000 2.318 263 V HA 0.432 4.552 4.120 0.000 0.000 0.271 263 V C 0.165 176.134 176.094 -0.207 0.000 1.030 263 V CA -0.512 61.694 62.300 -0.156 0.000 0.844 263 V CB 1.054 32.754 31.823 -0.204 0.000 1.015 263 V HN 0.644 nan 8.190 nan 0.000 0.460 264 V N 1.862 121.680 119.914 -0.160 0.000 3.096 264 V HA 0.627 4.747 4.120 0.000 0.000 0.319 264 V C 1.300 177.265 176.094 -0.215 0.000 1.082 264 V CA -0.381 61.808 62.300 -0.186 0.000 1.022 264 V CB 1.717 33.465 31.823 -0.124 0.000 1.103 264 V HN 0.672 nan 8.190 nan 0.000 0.455 265 E N 2.467 122.528 120.200 -0.231 0.000 2.012 265 E HA 0.054 4.404 4.350 0.000 0.000 0.211 265 E C 0.868 177.321 176.600 -0.244 0.000 1.029 265 E CA 2.068 58.330 56.400 -0.230 0.000 0.867 265 E CB -0.931 28.642 29.700 -0.212 0.000 0.790 265 E HN 1.142 nan 8.360 nan 0.000 0.482 266 G N -2.213 106.404 108.800 -0.305 0.000 2.685 266 G HA2 0.472 4.432 3.960 0.000 0.000 0.298 266 G HA3 0.472 4.432 3.960 0.000 0.000 0.298 266 G C -0.918 173.729 174.900 -0.420 0.000 1.277 266 G CA -0.423 44.402 45.100 -0.459 0.000 0.986 266 G HN 0.357 nan 8.290 nan 0.000 0.487 270 V N 1.683 121.565 119.914 -0.052 0.000 2.332 270 V HA -0.202 3.918 4.120 0.000 0.000 0.248 270 V C 2.553 178.630 176.094 -0.027 0.000 1.055 270 V CA 1.738 64.075 62.300 0.061 0.000 1.038 270 V CB -0.407 31.617 31.823 0.335 0.000 0.651 270 V HN 0.078 nan 8.190 nan 0.000 0.450 271 V N 0.099 119.901 119.914 -0.186 0.000 2.307 271 V HA -0.215 3.905 4.120 0.000 0.000 0.245 271 V C 2.697 178.705 176.094 -0.144 0.000 1.045 271 V CA 1.865 63.932 62.300 -0.388 0.000 1.024 271 V CB -1.177 30.462 31.823 -0.308 0.000 0.651 271 V HN 0.548 nan 8.190 nan 0.000 0.449 272 A N 0.191 122.950 122.820 -0.101 0.000 1.859 272 A HA -0.224 4.096 4.320 0.000 0.000 0.217 272 A C 2.225 179.783 177.584 -0.042 0.000 1.198 272 A CA 2.206 54.206 52.037 -0.062 0.000 0.629 272 A CB -0.748 18.173 19.000 -0.131 0.000 0.830 272 A HN 0.492 nan 8.150 nan 0.000 0.446 273 L N -0.782 120.359 121.223 -0.136 0.000 2.042 273 L HA -0.247 4.094 4.340 0.000 0.000 0.210 273 L C 3.097 179.954 176.870 -0.022 0.000 1.076 273 L CA 1.128 55.863 54.840 -0.174 0.000 0.749 273 L CB -0.665 41.251 42.059 -0.239 0.000 0.893 273 L HN 0.467 nan 8.230 nan 0.000 0.432 274 A N -0.802 122.045 122.820 0.044 0.000 1.948 274 A HA -0.273 4.047 4.320 0.000 0.000 0.220 274 A C 2.278 179.945 177.584 0.139 0.000 1.177 274 A CA 1.638 53.766 52.037 0.152 0.000 0.636 274 A CB -0.518 18.720 19.000 0.396 0.000 0.815 274 A HN 0.383 nan 8.150 nan 0.000 0.449 275 Q N -1.563 118.325 119.800 0.147 0.000 2.364 275 Q HA -0.105 4.235 4.340 0.000 0.000 0.207 275 Q C 0.122 176.138 176.000 0.026 0.000 0.970 275 Q CA 1.107 56.974 55.803 0.107 0.000 0.888 275 Q CB -0.174 28.640 28.738 0.126 0.000 0.951 275 Q HN 0.803 nan 8.270 nan 0.000 0.469 276 Y N -1.574 118.687 120.300 -0.065 0.000 2.636 276 Y HA 0.327 4.877 4.550 0.000 0.000 0.260 276 Y C 1.428 177.294 175.900 -0.058 0.000 1.177 276 Y CA 0.206 58.263 58.100 -0.072 0.000 1.209 276 Y CB 0.772 39.160 38.460 -0.120 0.000 1.166 276 Y HN 0.154 nan 8.280 nan 0.000 0.531 277 G N 0.074 108.912 108.800 0.062 0.000 2.241 277 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 277 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 277 G C 0.214 175.111 174.900 -0.004 0.000 0.998 277 G CA 0.006 45.128 45.100 0.036 0.000 0.621 277 G HN 0.150 nan 8.290 nan 0.000 0.519 278 I N 2.943 123.468 120.570 -0.075 0.000 2.349 278 I HA 0.127 4.297 4.170 0.000 0.000 0.302 278 I C 0.939 176.845 176.117 -0.351 0.000 1.180 278 I CA 0.408 61.509 61.300 -0.332 0.000 1.405 278 I CB -1.203 36.583 38.000 -0.356 0.000 1.474 278 I HN 0.557 nan 8.210 nan 0.000 0.632 279 N N 5.036 123.588 118.700 -0.247 0.000 2.758 279 N HA 0.119 4.859 4.740 0.000 0.000 0.293 279 N C -0.013 175.499 175.510 0.003 0.000 1.273 279 N CA -0.496 52.511 53.050 -0.071 0.000 1.022 279 N CB 0.145 38.642 38.487 0.017 0.000 1.334 279 N HN 0.573 nan 8.380 nan 0.000 0.519 280 Y N -3.720 116.604 120.300 0.040 0.000 2.898 280 Y HA 0.565 5.115 4.550 0.000 0.000 0.249 280 Y C -0.245 175.664 175.900 0.016 0.000 1.108 280 Y CA -1.628 56.479 58.100 0.011 0.000 1.184 280 Y CB -0.553 37.905 38.460 -0.004 0.000 1.245 280 Y HN 0.179 nan 8.280 nan 0.000 0.611 281 A N 1.482 124.296 122.820 -0.011 0.000 2.293 281 A HA 0.883 5.203 4.320 0.000 0.000 0.302 281 A C -0.132 177.499 177.584 0.079 0.000 1.119 281 A CA 0.005 52.057 52.037 0.025 0.000 0.823 281 A CB 0.961 19.940 19.000 -0.034 0.000 1.097 281 A HN 0.906 nan 8.150 nan 0.000 0.491 282 V N -2.396 117.551 119.914 0.056 0.000 3.087 282 V HA 0.954 5.074 4.120 0.000 0.000 0.306 282 V C -0.331 175.785 176.094 0.035 0.000 1.187 282 V CA -0.291 62.052 62.300 0.073 0.000 0.999 282 V CB 1.170 33.003 31.823 0.017 0.000 1.049 282 V HN 1.991 nan 8.190 nan 0.000 0.431 283 A N 1.660 124.536 122.820 0.092 0.000 2.454 283 A HA 0.836 5.156 4.320 0.000 0.000 0.302 283 A C 0.854 178.414 177.584 -0.039 0.000 1.079 283 A CA -0.026 52.009 52.037 -0.004 0.000 0.731 283 A CB 1.833 20.828 19.000 -0.008 0.000 1.299 283 A HN 2.037 nan 8.150 nan 0.000 0.413 284 S N 1.316 116.929 115.700 -0.144 0.000 2.355 284 S HA -0.101 4.369 4.470 0.000 0.000 0.222 284 S C 1.446 176.032 174.600 -0.024 0.000 1.031 284 S CA 1.493 59.572 58.200 -0.202 0.000 0.993 284 S CB -0.694 62.416 63.200 -0.150 0.000 0.859 284 S HN 1.932 nan 8.310 nan 0.000 0.453 285 L N -0.618 120.589 121.223 -0.027 0.000 5.279 285 L HA -0.182 4.158 4.340 0.000 0.000 0.428 285 L C 0.604 177.503 176.870 0.048 0.000 0.974 285 L CA 0.728 55.585 54.840 0.030 0.000 1.338 285 L CB -1.711 40.486 42.059 0.230 0.000 1.740 285 L HN 0.630 nan 8.230 nan 0.000 0.657 286 G N -1.946 106.883 108.800 0.048 0.000 2.642 286 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 286 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 286 G C 0.718 175.641 174.900 0.039 0.000 1.345 286 G CA 0.500 45.638 45.100 0.064 0.000 1.043 286 G HN 0.092 nan 8.290 nan 0.000 0.528 287 T N -0.018 114.564 114.554 0.046 0.000 2.652 287 T HA 0.034 4.384 4.350 0.000 0.000 0.267 287 T C 1.243 175.976 174.700 0.056 0.000 1.039 287 T CA 1.718 63.841 62.100 0.038 0.000 1.153 287 T CB -0.376 68.516 68.868 0.040 0.000 0.863 287 T HN 0.979 nan 8.240 nan 0.000 0.428 288 S N -0.477 115.281 115.700 0.096 0.000 2.643 288 S HA 0.437 4.907 4.470 0.000 0.000 0.270 288 S C -0.959 173.757 174.600 0.195 0.000 1.166 288 S CA -1.122 57.151 58.200 0.121 0.000 0.815 288 S CB 1.362 64.641 63.200 0.131 0.000 1.139 288 S HN 0.074 nan 8.310 nan 0.000 0.472 289 T N 2.782 117.452 114.554 0.192 0.000 2.834 289 T HA 0.543 4.893 4.350 0.000 0.000 0.298 289 T C 0.417 175.272 174.700 0.260 0.000 0.966 289 T CA 0.233 62.495 62.100 0.270 0.000 1.141 289 T CB 0.122 69.086 68.868 0.160 0.000 0.905 289 T HN 0.958 nan 8.240 nan 0.000 0.535 290 T N -0.609 114.115 114.554 0.284 0.000 2.907 290 T HA 0.709 5.059 4.350 0.000 0.000 0.290 290 T C 1.594 176.267 174.700 -0.044 0.000 1.066 290 T CA -0.470 61.648 62.100 0.030 0.000 1.012 290 T CB 1.421 70.212 68.868 -0.128 0.000 1.184 290 T HN 0.403 nan 8.240 nan 0.000 0.522 291 A N 1.459 124.248 122.820 -0.051 0.000 1.894 291 A HA -0.264 4.056 4.320 0.000 0.000 0.220 291 A C 1.724 179.166 177.584 -0.237 0.000 1.237 291 A CA 2.914 54.878 52.037 -0.121 0.000 0.660 291 A CB -1.802 17.210 19.000 0.021 0.000 0.835 291 A HN 1.008 nan 8.150 nan 0.000 0.461 292 D N -1.333 118.953 120.400 -0.192 0.000 2.126 292 D HA -0.198 4.442 4.640 0.000 0.000 0.190 292 D C 1.676 177.914 176.300 -0.104 0.000 1.001 292 D CA 1.912 55.812 54.000 -0.167 0.000 0.841 292 D CB -0.516 40.163 40.800 -0.201 0.000 0.949 292 D HN 0.801 nan 8.370 nan 0.000 0.446 293 H N -0.145 118.885 119.070 -0.066 0.000 2.319 293 H HA -0.129 4.427 4.556 0.000 0.000 0.297 293 H C 2.076 177.345 175.328 -0.099 0.000 1.097 293 H CA 0.713 56.725 56.048 -0.058 0.000 1.285 293 H CB 0.055 29.796 29.762 -0.036 0.000 1.368 293 H HN 0.095 nan 8.280 nan 0.000 0.495 294 I N 1.382 121.950 120.570 -0.004 0.000 2.127 294 I HA -0.299 3.871 4.170 0.000 0.000 0.241 294 I C 2.546 178.633 176.117 -0.050 0.000 1.075 294 I CA 1.620 62.888 61.300 -0.054 0.000 1.334 294 I CB -1.222 36.713 38.000 -0.109 0.000 1.040 294 I HN 0.533 nan 8.210 nan 0.000 0.405 295 Q N 0.470 120.128 119.800 -0.237 0.000 2.224 295 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 295 Q C 2.332 178.341 176.000 0.015 0.000 0.970 295 Q CA 1.168 56.907 55.803 -0.107 0.000 0.865 295 Q CB -0.498 28.129 28.738 -0.185 0.000 0.922 295 Q HN 0.475 nan 8.270 nan 0.000 0.445 296 L N 0.577 121.795 121.223 -0.008 0.000 2.027 296 L HA -0.154 4.186 4.340 0.000 0.000 0.206 296 L C 2.341 179.209 176.870 -0.003 0.000 1.074 296 L CA 0.972 55.824 54.840 0.021 0.000 0.745 296 L CB -0.157 41.933 42.059 0.052 0.000 0.898 296 L HN 0.278 nan 8.230 nan 0.000 0.433 297 L N -1.072 120.114 121.223 -0.063 0.000 1.989 297 L HA -0.288 4.052 4.340 0.000 0.000 0.211 297 L C 2.317 179.062 176.870 -0.207 0.000 1.071 297 L CA 1.689 56.415 54.840 -0.190 0.000 0.749 297 L CB -0.584 41.259 42.059 -0.360 0.000 0.890 297 L HN 0.173 nan 8.230 nan 0.000 0.431 298 F N -0.766 119.170 119.950 -0.022 0.000 2.699 298 F HA -0.090 4.437 4.527 0.000 0.000 0.298 298 F C 2.451 178.251 175.800 0.000 0.000 1.154 298 F CA 0.441 58.436 58.000 -0.009 0.000 1.457 298 F CB -0.126 38.875 39.000 0.003 0.000 1.106 298 F HN -0.020 nan 8.300 nan 0.000 0.585 299 R N -0.152 120.429 120.500 0.136 0.000 2.310 299 R HA 0.186 4.526 4.340 0.000 0.000 0.202 299 R C 1.528 177.862 176.300 0.057 0.000 0.933 299 R CA 0.718 56.874 56.100 0.095 0.000 1.054 299 R CB 0.066 30.409 30.300 0.072 0.000 0.985 299 R HN 0.182 nan 8.270 nan 0.000 0.489 300 A N -1.162 121.678 122.820 0.034 0.000 2.138 300 A HA 0.301 4.621 4.320 0.000 0.000 0.203 300 A C 0.197 177.780 177.584 -0.003 0.000 1.286 300 A CA 0.292 52.333 52.037 0.006 0.000 0.929 300 A CB 0.787 19.778 19.000 -0.016 0.000 0.975 300 A HN 0.219 nan 8.150 nan 0.000 0.480 301 T N -1.020 113.533 114.554 -0.001 0.000 2.816 301 T HA 0.351 4.701 4.350 0.000 0.000 0.299 301 T C -0.277 174.491 174.700 0.113 0.000 1.230 301 T CA -0.647 61.453 62.100 -0.000 0.000 1.007 301 T CB 1.393 70.212 68.868 -0.081 0.000 1.289 301 T HN 0.090 nan 8.240 nan 0.000 0.508 302 N N 0.693 119.469 118.700 0.127 0.000 2.197 302 N HA 0.113 4.853 4.740 0.000 0.000 0.201 302 N C -0.199 175.464 175.510 0.256 0.000 1.148 302 N CA 0.046 53.249 53.050 0.256 0.000 0.883 302 N CB 0.574 39.136 38.487 0.125 0.000 1.012 302 N HN 0.558 nan 8.380 nan 0.000 0.507 303 N N 0.921 119.672 118.700 0.085 0.000 2.479 303 N HA 0.320 5.060 4.740 0.000 0.000 0.261 303 N C -1.534 173.919 175.510 -0.095 0.000 0.979 303 N CA -0.183 52.882 53.050 0.026 0.000 0.930 303 N CB 1.353 39.823 38.487 -0.029 0.000 1.172 303 N HN -0.310 nan 8.380 nan 0.000 0.499 304 V N 4.546 124.386 119.914 -0.123 0.000 2.680 304 V HA 0.572 4.692 4.120 0.000 0.000 0.309 304 V C -0.213 175.768 176.094 -0.189 0.000 1.052 304 V CA -0.629 61.516 62.300 -0.259 0.000 0.908 304 V CB 1.887 33.387 31.823 -0.539 0.000 1.001 304 V HN 0.555 nan 8.190 nan 0.000 0.431 305 I N 2.890 123.345 120.570 -0.193 0.000 2.468 305 I HA 0.396 4.566 4.170 0.000 0.000 0.285 305 I C -0.792 175.186 176.117 -0.231 0.000 1.039 305 I CA -0.165 61.019 61.300 -0.194 0.000 1.074 305 I CB 1.825 39.760 38.000 -0.107 0.000 1.228 305 I HN 0.499 nan 8.210 nan 0.000 0.436 306 C N 4.776 123.874 119.300 -0.335 0.000 2.330 306 C HA 0.393 4.854 4.460 0.000 0.000 0.344 306 C C 0.474 175.291 174.990 -0.287 0.000 1.273 306 C CA -0.674 58.160 59.018 -0.308 0.000 1.879 306 C CB 0.653 28.264 27.740 -0.215 0.000 2.376 306 C HN 0.834 nan 8.230 nan 0.000 0.534 307 C N 5.111 124.169 119.300 -0.404 0.000 2.273 307 C HA 0.749 5.209 4.460 0.000 0.000 0.328 307 C C -0.791 173.860 174.990 -0.566 0.000 1.275 307 C CA -0.143 58.663 59.018 -0.353 0.000 1.704 307 C CB -1.459 26.160 27.740 -0.201 0.000 2.326 307 C HN 0.848 nan 8.230 nan 0.000 0.517 308 Y N 2.689 122.813 120.300 -0.294 0.000 2.634 308 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 308 Y C 0.452 176.324 175.900 -0.047 0.000 1.058 308 Y CA -0.826 57.159 58.100 -0.191 0.000 1.081 308 Y CB 0.927 39.233 38.460 -0.257 0.000 1.295 308 Y HN 0.542 nan 8.280 nan 0.000 0.487 309 D N -0.219 120.328 120.400 0.245 0.000 2.354 309 D HA 0.160 4.800 4.640 0.000 0.000 0.247 309 D C 0.782 177.291 176.300 0.347 0.000 1.138 309 D CA 0.268 54.398 54.000 0.217 0.000 0.958 309 D CB 1.503 42.392 40.800 0.148 0.000 1.144 309 D HN 0.908 nan 8.370 nan 0.000 0.458 310 G N 0.048 109.003 108.800 0.258 0.000 2.683 310 G HA2 -0.093 3.867 3.960 0.000 0.000 0.213 310 G HA3 -0.093 3.867 3.960 0.000 0.000 0.213 310 G C 0.549 175.519 174.900 0.117 0.000 1.142 310 G CA 0.022 45.252 45.100 0.216 0.000 0.793 310 G HN 0.558 nan 8.290 nan 0.000 0.534 311 D N 0.103 120.568 120.400 0.108 0.000 2.393 311 D HA 0.224 4.864 4.640 0.000 0.000 0.246 311 D C 1.786 178.128 176.300 0.069 0.000 1.275 311 D CA 0.231 54.271 54.000 0.067 0.000 0.979 311 D CB 0.162 40.996 40.800 0.056 0.000 1.101 311 D HN 0.140 nan 8.370 nan 0.000 0.505 312 R N 0.349 120.872 120.500 0.040 0.000 2.119 312 R HA -0.135 4.206 4.340 0.000 0.000 0.246 312 R C 2.449 178.784 176.300 0.057 0.000 1.146 312 R CA 2.916 59.034 56.100 0.030 0.000 0.962 312 R CB -1.861 28.445 30.300 0.010 0.000 0.863 312 R HN 0.715 nan 8.270 nan 0.000 0.442 313 A N 0.262 123.125 122.820 0.070 0.000 1.841 313 A HA 0.179 4.499 4.320 0.000 0.000 0.214 313 A C 2.922 180.586 177.584 0.134 0.000 1.195 313 A CA 1.752 53.842 52.037 0.088 0.000 0.611 313 A CB -1.279 17.768 19.000 0.078 0.000 0.835 313 A HN 0.767 nan 8.150 nan 0.000 0.443 314 G N -0.575 108.326 108.800 0.169 0.000 2.476 314 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 314 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 314 G C 1.793 176.835 174.900 0.236 0.000 1.164 314 G CA 1.130 46.384 45.100 0.257 0.000 0.768 314 G HN 0.566 nan 8.290 nan 0.000 0.560 315 R N 0.193 120.836 120.500 0.240 0.000 2.073 315 R HA -0.041 4.300 4.340 0.000 0.000 0.234 315 R C 2.338 178.768 176.300 0.217 0.000 1.134 315 R CA 1.417 57.674 56.100 0.262 0.000 0.952 315 R CB -0.329 30.058 30.300 0.145 0.000 0.850 315 R HN 0.280 nan 8.270 nan 0.000 0.433 316 D N 0.545 121.031 120.400 0.143 0.000 2.133 316 D HA -0.181 4.459 4.640 0.000 0.000 0.195 316 D C 1.799 178.212 176.300 0.188 0.000 0.997 316 D CA 1.571 55.659 54.000 0.146 0.000 0.840 316 D CB -0.172 40.681 40.800 0.088 0.000 0.947 316 D HN 0.277 nan 8.370 nan 0.000 0.452 317 A N 1.515 124.407 122.820 0.121 0.000 1.845 317 A HA -0.092 4.228 4.320 0.000 0.000 0.215 317 A C 2.425 179.955 177.584 -0.089 0.000 1.195 317 A CA 2.532 54.630 52.037 0.102 0.000 0.616 317 A CB -0.954 18.183 19.000 0.227 0.000 0.832 317 A HN 0.241 nan 8.150 nan 0.000 0.443 318 A N -1.433 121.031 122.820 -0.592 0.000 1.948 318 A HA -0.244 4.076 4.320 0.000 0.000 0.220 318 A C 2.100 179.706 177.584 0.036 0.000 1.177 318 A CA 1.595 53.157 52.037 -0.791 0.000 0.636 318 A CB -0.954 17.509 19.000 -0.895 0.000 0.815 318 A HN 0.878 nan 8.150 nan 0.000 0.449 319 W N 0.652 122.002 121.300 0.083 0.000 2.378 319 W HA -0.159 4.501 4.660 0.000 0.000 0.313 319 W C 2.264 178.831 176.519 0.080 0.000 1.197 319 W CA 1.767 59.179 57.345 0.113 0.000 1.304 319 W CB -0.337 29.132 29.460 0.016 0.000 1.148 319 W HN 0.330 nan 8.180 nan 0.000 0.494 320 R N 0.308 120.914 120.500 0.177 0.000 2.127 320 R HA -0.150 4.190 4.340 0.000 0.000 0.238 320 R C 2.473 178.804 176.300 0.051 0.000 1.134 320 R CA 1.570 57.717 56.100 0.079 0.000 0.975 320 R CB -0.810 29.580 30.300 0.151 0.000 0.865 320 R HN 0.161 nan 8.270 nan 0.000 0.447 321 A N 1.489 124.392 122.820 0.137 0.000 1.883 321 A HA -0.193 4.128 4.320 0.000 0.000 0.217 321 A C 2.080 179.784 177.584 0.198 0.000 1.186 321 A CA 1.221 53.391 52.037 0.222 0.000 0.624 321 A CB -0.590 18.641 19.000 0.385 0.000 0.822 321 A HN 0.246 nan 8.150 nan 0.000 0.444 322 L N 0.327 121.655 121.223 0.175 0.000 1.971 322 L HA -0.238 4.103 4.340 0.000 0.000 0.215 322 L C 2.244 179.036 176.870 -0.129 0.000 1.072 322 L CA 2.745 57.626 54.840 0.068 0.000 0.758 322 L CB -1.024 40.878 42.059 -0.262 0.000 0.889 322 L HN 0.578 nan 8.230 nan 0.000 0.433 323 E N -1.126 118.865 120.200 -0.348 0.000 2.070 323 E HA -0.259 4.091 4.350 0.000 0.000 0.197 323 E C 1.928 178.495 176.600 -0.055 0.000 1.004 323 E CA 2.038 58.283 56.400 -0.258 0.000 0.805 323 E CB -0.438 29.109 29.700 -0.255 0.000 0.744 323 E HN 0.610 nan 8.360 nan 0.000 0.451 324 T N 0.865 115.429 114.554 0.017 0.000 2.720 324 T HA -0.186 4.164 4.350 0.000 0.000 0.268 324 T C 1.990 176.811 174.700 0.203 0.000 1.037 324 T CA 1.409 63.573 62.100 0.107 0.000 1.144 324 T CB -0.234 68.701 68.868 0.111 0.000 0.864 324 T HN 0.291 nan 8.240 nan 0.000 0.444 325 A N 1.061 123.996 122.820 0.193 0.000 1.929 325 A HA 0.115 4.435 4.320 0.000 0.000 0.216 325 A C 2.257 179.986 177.584 0.241 0.000 1.176 325 A CA 0.781 52.982 52.037 0.273 0.000 0.628 325 A CB -0.809 18.348 19.000 0.262 0.000 0.816 325 A HN 0.451 nan 8.150 nan 0.000 0.444 326 L N 0.068 121.356 121.223 0.108 0.000 2.026 326 L HA -0.233 4.107 4.340 0.000 0.000 0.231 326 L C -0.384 176.481 176.870 -0.007 0.000 1.095 326 L CA 2.416 57.272 54.840 0.027 0.000 0.810 326 L CB -1.762 40.271 42.059 -0.043 0.000 0.909 326 L HN 0.324 nan 8.230 nan 0.000 0.444 327 P HA -0.146 nan 4.420 nan 0.000 0.234 327 P C -0.171 176.872 177.300 -0.427 0.000 1.162 327 P CA 1.324 64.269 63.100 -0.260 0.000 0.759 327 P CB -0.068 31.418 31.700 -0.356 0.000 0.813 331 D N 0.193 120.555 120.400 -0.063 0.000 2.443 331 D HA 0.476 5.116 4.640 0.000 0.000 0.239 331 D C 1.635 177.903 176.300 -0.053 0.000 1.136 331 D CA 2.026 55.998 54.000 -0.048 0.000 0.879 331 D CB 0.641 41.425 40.800 -0.028 0.000 1.195 331 D HN 1.361 nan 8.370 nan 0.000 0.443 332 G N 2.549 111.323 108.800 -0.045 0.000 2.284 332 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 332 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 332 G C 0.454 175.336 174.900 -0.029 0.000 1.021 332 G CA -0.201 44.881 45.100 -0.030 0.000 0.619 332 G HN 0.526 nan 8.290 nan 0.000 0.510 333 R N 0.844 121.289 120.500 -0.091 0.000 2.490 333 R HA 0.598 4.938 4.340 0.000 0.000 0.278 333 R C 0.112 176.388 176.300 -0.040 0.000 1.069 333 R CA -0.066 55.957 56.100 -0.129 0.000 1.080 333 R CB 1.016 30.953 30.300 -0.604 0.000 1.030 333 R HN 0.467 nan 8.270 nan 0.000 0.491 334 Q N 2.598 122.489 119.800 0.152 0.000 2.347 334 Q HA 0.460 4.800 4.340 0.000 0.000 0.271 334 Q C -1.937 174.229 176.000 0.278 0.000 1.064 334 Q CA -0.938 54.957 55.803 0.154 0.000 0.800 334 Q CB 1.705 30.498 28.738 0.092 0.000 1.304 334 Q HN 0.414 nan 8.270 nan 0.000 0.438 335 L N 3.377 124.724 121.223 0.207 0.000 2.406 335 L HA 0.635 4.975 4.340 0.000 0.000 0.272 335 L C -1.642 175.240 176.870 0.020 0.000 0.980 335 L CA -0.025 54.893 54.840 0.129 0.000 0.831 335 L CB 1.927 44.116 42.059 0.217 0.000 1.253 335 L HN 0.745 nan 8.230 nan 0.000 0.406 336 R N 3.515 123.938 120.500 -0.128 0.000 2.854 336 R HA 0.737 5.077 4.340 0.000 0.000 0.271 336 R C -1.299 174.803 176.300 -0.330 0.000 0.996 336 R CA -0.599 55.470 56.100 -0.051 0.000 0.961 336 R CB 1.857 32.171 30.300 0.024 0.000 1.182 336 R HN 0.430 nan 8.270 nan 0.000 0.479 340 L N 5.425 126.748 121.223 0.167 0.000 2.453 340 L HA 0.301 4.641 4.340 0.000 0.000 0.272 340 L C -1.849 175.091 176.870 0.117 0.000 1.182 340 L CA -1.666 53.239 54.840 0.109 0.000 0.858 340 L CB 0.228 42.337 42.059 0.085 0.000 1.120 340 L HN 0.276 nan 8.230 nan 0.000 0.474 341 P HA -0.016 nan 4.420 nan 0.000 0.267 341 P C -0.538 176.799 177.300 0.063 0.000 1.205 341 P CA -0.303 62.837 63.100 0.068 0.000 0.765 341 P CB 0.539 32.270 31.700 0.052 0.000 0.828 342 D N 3.020 123.455 120.400 0.058 0.000 2.703 342 D HA -0.027 4.613 4.640 0.000 0.000 0.220 342 D C 1.412 177.736 176.300 0.040 0.000 1.188 342 D CA 2.160 56.189 54.000 0.049 0.000 0.862 342 D CB -0.122 40.701 40.800 0.038 0.000 1.223 342 D HN 0.742 nan 8.370 nan 0.000 0.524 343 G N 1.735 110.557 108.800 0.036 0.000 2.321 343 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 343 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 343 G C -0.194 174.721 174.900 0.025 0.000 1.018 343 G CA 0.752 45.869 45.100 0.027 0.000 0.855 343 G HN 0.555 nan 8.290 nan 0.000 0.507 344 E N -0.085 120.134 120.200 0.030 0.000 2.408 344 E HA 0.495 4.846 4.350 0.000 0.000 0.275 344 E C -0.803 175.809 176.600 0.021 0.000 0.935 344 E CA -0.499 55.916 56.400 0.025 0.000 0.775 344 E CB 2.255 31.978 29.700 0.038 0.000 1.277 344 E HN 0.404 nan 8.360 nan 0.000 0.455 345 D N -0.173 120.229 120.400 0.003 0.000 2.531 345 D HA 0.346 4.986 4.640 0.000 0.000 0.244 345 D C -2.234 174.055 176.300 -0.018 0.000 1.090 345 D CA -1.747 52.244 54.000 -0.015 0.000 0.989 345 D CB 1.905 42.675 40.800 -0.049 0.000 1.433 345 D HN -0.095 nan 8.370 nan 0.000 0.492 346 P HA -0.175 nan 4.420 nan 0.000 0.214 346 P C 0.846 178.013 177.300 -0.223 0.000 1.169 346 P CA 1.996 65.056 63.100 -0.067 0.000 0.908 346 P CB 0.022 31.668 31.700 -0.090 0.000 0.791 347 D N -1.483 118.794 120.400 -0.204 0.000 2.286 347 D HA -0.208 4.432 4.640 0.000 0.000 0.197 347 D C 1.769 177.927 176.300 -0.236 0.000 1.015 347 D CA 2.664 56.526 54.000 -0.230 0.000 0.871 347 D CB -0.950 39.764 40.800 -0.145 0.000 1.044 347 D HN -0.008 nan 8.370 nan 0.000 0.459 348 T N 0.246 114.718 114.554 -0.136 0.000 2.527 348 T HA -0.288 4.062 4.350 0.000 0.000 0.258 348 T C 1.995 176.630 174.700 -0.108 0.000 1.175 348 T CA 1.778 63.821 62.100 -0.095 0.000 1.168 348 T CB -0.912 67.930 68.868 -0.043 0.000 0.860 348 T HN 0.226 nan 8.240 nan 0.000 0.429 349 L N 0.911 122.096 121.223 -0.064 0.000 2.089 349 L HA -0.192 4.148 4.340 0.000 0.000 0.213 349 L C 2.469 179.292 176.870 -0.078 0.000 1.079 349 L CA 1.359 56.203 54.840 0.007 0.000 0.758 349 L CB -0.352 41.809 42.059 0.170 0.000 0.891 349 L HN 0.222 nan 8.230 nan 0.000 0.433 350 V N -0.792 118.906 119.914 -0.360 0.000 2.270 350 V HA -0.234 3.886 4.120 0.000 0.000 0.245 350 V C 2.640 178.419 176.094 -0.525 0.000 1.043 350 V CA 1.614 63.547 62.300 -0.611 0.000 1.014 350 V CB -0.969 30.198 31.823 -1.093 0.000 0.645 350 V HN 0.423 nan 8.190 nan 0.000 0.447 351 R N 1.126 121.319 120.500 -0.512 0.000 2.082 351 R HA -0.171 4.169 4.340 0.000 0.000 0.234 351 R C 2.258 178.532 176.300 -0.043 0.000 1.136 351 R CA 1.667 57.653 56.100 -0.191 0.000 0.935 351 R CB -0.763 29.483 30.300 -0.089 0.000 0.842 351 R HN 0.454 nan 8.270 nan 0.000 0.430 352 K N 0.669 121.038 120.400 -0.052 0.000 2.616 352 K HA -0.104 4.216 4.320 0.000 0.000 0.192 352 K C 1.352 177.965 176.600 0.022 0.000 1.031 352 K CA 1.369 57.655 56.287 -0.001 0.000 1.004 352 K CB 0.261 32.762 32.500 0.001 0.000 0.810 352 K HN 0.390 nan 8.250 nan 0.000 0.497 353 E N -0.427 119.787 120.200 0.023 0.000 3.027 353 E HA 0.220 4.570 4.350 0.000 0.000 0.221 353 E C 0.438 177.087 176.600 0.082 0.000 1.070 353 E CA 0.347 56.786 56.400 0.064 0.000 1.705 353 E CB 0.200 29.964 29.700 0.108 0.000 1.998 353 E HN 0.354 nan 8.360 nan 0.000 0.976 354 G N 0.253 109.091 108.800 0.063 0.000 2.629 354 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 354 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 354 G C 0.508 175.490 174.900 0.138 0.000 1.232 354 G CA 0.563 45.741 45.100 0.130 0.000 0.803 354 G HN 0.642 nan 8.290 nan 0.000 0.638 355 K N 0.817 121.325 120.400 0.180 0.000 1.972 355 K HA -0.244 4.076 4.320 0.000 0.000 0.227 355 K C 2.420 179.138 176.600 0.196 0.000 1.046 355 K CA 2.974 59.361 56.287 0.167 0.000 1.013 355 K CB -0.448 32.146 32.500 0.157 0.000 0.741 355 K HN 0.783 nan 8.250 nan 0.000 0.446 356 E N 0.577 120.866 120.200 0.149 0.000 2.365 356 E HA -0.365 3.985 4.350 0.000 0.000 0.252 356 E C 1.890 178.568 176.600 0.131 0.000 1.017 356 E CA 2.250 58.724 56.400 0.123 0.000 1.051 356 E CB -1.265 28.490 29.700 0.092 0.000 0.978 356 E HN 0.526 nan 8.360 nan 0.000 0.523 357 A N 0.196 123.089 122.820 0.122 0.000 1.915 357 A HA -0.258 4.062 4.320 0.000 0.000 0.220 357 A C 2.201 179.858 177.584 0.121 0.000 1.198 357 A CA 2.152 54.252 52.037 0.105 0.000 0.647 357 A CB -1.126 17.934 19.000 0.101 0.000 0.825 357 A HN 0.367 nan 8.150 nan 0.000 0.456 358 F N 0.697 120.659 119.950 0.020 0.000 2.025 358 F HA -0.225 4.302 4.527 0.000 0.000 0.297 358 F C 2.344 178.162 175.800 0.030 0.000 1.132 358 F CA 2.475 60.481 58.000 0.009 0.000 1.191 358 F CB -0.551 38.438 39.000 -0.018 0.000 0.963 358 F HN 0.392 nan 8.300 nan 0.000 0.481 359 E N 0.025 120.357 120.200 0.219 0.000 2.187 359 E HA -0.289 4.061 4.350 0.000 0.000 0.199 359 E C 2.240 178.848 176.600 0.013 0.000 1.004 359 E CA 0.945 57.425 56.400 0.132 0.000 0.813 359 E CB -0.440 29.381 29.700 0.203 0.000 0.736 359 E HN 0.551 nan 8.360 nan 0.000 0.468 360 A N 1.788 124.616 122.820 0.012 0.000 1.841 360 A HA -0.152 4.168 4.320 0.000 0.000 0.214 360 A C 1.617 179.170 177.584 -0.052 0.000 1.195 360 A CA 0.744 52.778 52.037 -0.005 0.000 0.611 360 A CB -0.445 18.564 19.000 0.015 0.000 0.835 360 A HN 0.140 nan 8.150 nan 0.000 0.443 364 Q N 0.974 120.767 119.800 -0.012 0.000 2.282 364 Q HA 0.321 4.661 4.340 0.000 0.000 0.205 364 Q C 0.489 176.512 176.000 0.039 0.000 0.915 364 Q CA 0.050 55.862 55.803 0.014 0.000 0.949 364 Q CB 0.281 29.022 28.738 0.005 0.000 1.035 364 Q HN 0.206 nan 8.270 nan 0.000 0.484 368 L N 0.900 122.362 121.223 0.398 0.000 1.971 368 L HA -0.221 4.119 4.340 0.000 0.000 0.215 368 L C 2.383 179.445 176.870 0.320 0.000 1.072 368 L CA 2.925 58.023 54.840 0.430 0.000 0.758 368 L CB -0.481 41.779 42.059 0.336 0.000 0.889 368 L HN 0.695 nan 8.230 nan 0.000 0.433 369 S N -0.492 115.402 115.700 0.323 0.000 2.377 369 S HA -0.328 4.142 4.470 0.000 0.000 0.224 369 S C 2.084 176.913 174.600 0.382 0.000 1.042 369 S CA 2.002 60.428 58.200 0.376 0.000 1.086 369 S CB -0.665 62.882 63.200 0.579 0.000 0.995 369 S HN 0.680 nan 8.310 nan 0.000 0.428 370 A N 1.459 124.502 122.820 0.373 0.000 1.852 370 A HA -0.130 4.190 4.320 0.000 0.000 0.217 370 A C 2.067 179.833 177.584 0.302 0.000 1.215 370 A CA 2.192 54.428 52.037 0.331 0.000 0.641 370 A CB -1.686 17.482 19.000 0.280 0.000 0.838 370 A HN 0.747 nan 8.150 nan 0.000 0.450 371 F N 0.521 120.557 119.950 0.144 0.000 2.111 371 F HA -0.246 4.281 4.527 0.000 0.000 0.300 371 F C 1.868 177.700 175.800 0.054 0.000 1.088 371 F CA 1.957 59.992 58.000 0.059 0.000 1.243 371 F CB -0.632 38.336 39.000 -0.052 0.000 0.996 371 F HN 0.236 nan 8.300 nan 0.000 0.483 372 L N -0.033 121.096 121.223 -0.157 0.000 1.970 372 L HA -0.201 4.139 4.340 0.000 0.000 0.212 372 L C 2.207 178.897 176.870 -0.301 0.000 1.071 372 L CA 2.143 56.776 54.840 -0.344 0.000 0.751 372 L CB -1.540 40.258 42.059 -0.436 0.000 0.889 372 L HN 0.158 nan 8.230 nan 0.000 0.432 373 F N -0.000 119.946 119.950 -0.006 0.000 2.163 373 F HA -0.122 4.405 4.527 0.000 0.000 0.297 373 F C 2.407 178.178 175.800 -0.049 0.000 1.094 373 F CA 1.176 59.166 58.000 -0.017 0.000 1.290 373 F CB -0.698 38.298 39.000 -0.007 0.000 1.017 373 F HN 0.211 nan 8.300 nan 0.000 0.483 374 N N 0.416 119.192 118.700 0.126 0.000 2.094 374 N HA -0.182 4.558 4.740 0.000 0.000 0.191 374 N C 1.984 177.458 175.510 -0.059 0.000 1.023 374 N CA 1.939 55.019 53.050 0.050 0.000 0.857 374 N CB -0.797 37.740 38.487 0.083 0.000 1.013 374 N HN 0.298 nan 8.380 nan 0.000 0.426 375 S N 0.351 115.944 115.700 -0.179 0.000 2.423 375 S HA 0.025 4.495 4.470 0.000 0.000 0.231 375 S C 1.336 175.729 174.600 -0.346 0.000 1.014 375 S CA 0.362 58.367 58.200 -0.325 0.000 0.965 375 S CB -0.212 62.633 63.200 -0.592 0.000 0.785 375 S HN 0.129 nan 8.310 nan 0.000 0.495 379 Q N 0.414 120.161 119.800 -0.088 0.000 2.373 379 Q HA 0.304 4.644 4.340 0.000 0.000 0.206 379 Q C -0.171 175.796 176.000 -0.055 0.000 0.942 379 Q CA 0.435 56.190 55.803 -0.080 0.000 0.953 379 Q CB 0.841 29.515 28.738 -0.105 0.000 1.022 379 Q HN 0.097 nan 8.270 nan 0.000 0.502 380 V N 0.193 120.081 119.914 -0.043 0.000 3.012 380 V HA 0.174 4.294 4.120 0.000 0.000 0.307 380 V C -1.540 174.539 176.094 -0.024 0.000 1.166 380 V CA -1.096 61.186 62.300 -0.029 0.000 0.974 380 V CB 2.440 34.252 31.823 -0.019 0.000 1.040 380 V HN -0.015 nan 8.190 nan 0.000 0.428 381 D N 2.507 122.894 120.400 -0.021 0.000 2.454 381 D HA 0.420 5.060 4.640 0.000 0.000 0.225 381 D C 0.890 177.180 176.300 -0.017 0.000 1.081 381 D CA -0.292 53.696 54.000 -0.019 0.000 0.864 381 D CB 1.055 41.844 40.800 -0.019 0.000 1.040 381 D HN 0.444 nan 8.370 nan 0.000 0.517 382 L N 2.347 123.559 121.223 -0.017 0.000 2.456 382 L HA -0.073 4.267 4.340 0.000 0.000 0.224 382 L C 2.090 178.949 176.870 -0.018 0.000 1.148 382 L CA 0.779 55.608 54.840 -0.018 0.000 0.825 382 L CB -0.456 41.589 42.059 -0.022 0.000 0.937 382 L HN 0.424 nan 8.230 nan 0.000 0.450 383 S N -2.585 113.104 115.700 -0.017 0.000 2.522 383 S HA -0.010 4.460 4.470 0.000 0.000 0.227 383 S C 0.943 175.534 174.600 -0.014 0.000 0.986 383 S CA -0.052 58.138 58.200 -0.016 0.000 0.929 383 S CB -0.344 62.847 63.200 -0.015 0.000 0.769 383 S HN 0.246 nan 8.310 nan 0.000 0.529 384 T N 4.406 118.952 114.554 -0.014 0.000 2.829 384 T HA 0.389 4.739 4.350 0.000 0.000 0.282 384 T C -1.865 172.828 174.700 -0.012 0.000 0.990 384 T CA -1.591 60.501 62.100 -0.013 0.000 1.028 384 T CB 1.799 70.659 68.868 -0.013 0.000 0.951 384 T HN 0.042 nan 8.240 nan 0.000 0.460 385 P HA -0.089 nan 4.420 nan 0.000 0.222 385 P C 0.641 177.935 177.300 -0.009 0.000 1.147 385 P CA 1.074 64.168 63.100 -0.010 0.000 0.790 385 P CB 0.398 32.093 31.700 -0.009 0.000 0.780 386 D N -0.244 120.150 120.400 -0.009 0.000 2.213 386 D HA -0.034 4.606 4.640 0.000 0.000 0.205 386 D C 2.296 178.590 176.300 -0.010 0.000 0.961 386 D CA 1.199 55.194 54.000 -0.009 0.000 0.853 386 D CB -0.570 40.224 40.800 -0.010 0.000 0.967 386 D HN 0.187 nan 8.370 nan 0.000 0.496 387 G N 1.762 110.555 108.800 -0.011 0.000 2.453 387 G HA2 -0.274 3.687 3.960 0.000 0.000 0.215 387 G HA3 -0.274 3.687 3.960 0.000 0.000 0.215 387 G C 1.682 176.577 174.900 -0.008 0.000 1.201 387 G CA 0.361 45.454 45.100 -0.012 0.000 0.784 387 G HN 0.195 nan 8.290 nan 0.000 0.545 388 R N 0.859 121.354 120.500 -0.008 0.000 2.096 388 R HA -0.105 4.235 4.340 0.000 0.000 0.240 388 R C 2.979 179.279 176.300 0.001 0.000 1.139 388 R CA 1.302 57.399 56.100 -0.004 0.000 0.952 388 R CB -0.697 29.597 30.300 -0.009 0.000 0.854 388 R HN 0.343 nan 8.270 nan 0.000 0.436 389 A N 1.803 124.622 122.820 -0.002 0.000 1.859 389 A HA -0.291 4.029 4.320 0.000 0.000 0.217 389 A C 2.209 179.794 177.584 0.002 0.000 1.198 389 A CA 1.947 53.984 52.037 -0.000 0.000 0.629 389 A CB -0.562 18.436 19.000 -0.003 0.000 0.830 389 A HN 0.180 nan 8.150 nan 0.000 0.446 390 R N -0.364 120.135 120.500 -0.002 0.000 2.132 390 R HA -0.188 4.153 4.340 0.000 0.000 0.233 390 R C 1.975 178.278 176.300 0.005 0.000 1.125 390 R CA 2.137 58.235 56.100 -0.003 0.000 0.914 390 R CB -1.361 28.932 30.300 -0.011 0.000 0.845 390 R HN 0.468 nan 8.270 nan 0.000 0.431 391 L N 0.622 121.852 121.223 0.011 0.000 1.976 391 L HA -0.281 4.059 4.340 0.000 0.000 0.223 391 L C 2.292 179.190 176.870 0.048 0.000 1.081 391 L CA 2.971 57.831 54.840 0.033 0.000 0.784 391 L CB -1.445 40.642 42.059 0.046 0.000 0.896 391 L HN 0.568 nan 8.230 nan 0.000 0.438 392 S N -2.723 113.002 115.700 0.043 0.000 2.400 392 S HA -0.214 4.257 4.470 0.000 0.000 0.232 392 S C 1.832 176.451 174.600 0.032 0.000 1.025 392 S CA 1.611 59.838 58.200 0.045 0.000 0.993 392 S CB -1.357 61.861 63.200 0.029 0.000 0.808 392 S HN 0.625 nan 8.310 nan 0.000 0.478 393 T N 2.392 116.958 114.554 0.021 0.000 2.788 393 T HA 0.069 4.419 4.350 0.000 0.000 0.268 393 T C 1.497 176.208 174.700 0.018 0.000 1.044 393 T CA 1.447 63.556 62.100 0.015 0.000 1.139 393 T CB -0.358 68.514 68.868 0.007 0.000 0.867 393 T HN 0.250 nan 8.240 nan 0.000 0.454 394 L N 0.687 121.923 121.223 0.022 0.000 2.145 394 L HA 0.323 4.663 4.340 0.000 0.000 0.201 394 L C 2.766 179.657 176.870 0.035 0.000 1.075 394 L CA 1.189 56.047 54.840 0.030 0.000 0.773 394 L CB -1.355 40.716 42.059 0.021 0.000 0.936 394 L HN 0.158 nan 8.230 nan 0.000 0.451 395 A N 0.099 122.940 122.820 0.035 0.000 1.834 395 A HA -0.200 4.120 4.320 0.000 0.000 0.216 395 A C 2.295 179.883 177.584 0.007 0.000 1.203 395 A CA 1.940 53.986 52.037 0.015 0.000 0.621 395 A CB -1.110 17.947 19.000 0.095 0.000 0.841 395 A HN 0.311 nan 8.150 nan 0.000 0.446 396 L N -0.331 120.909 121.223 0.028 0.000 2.011 396 L HA -0.257 4.083 4.340 0.000 0.000 0.225 396 L C -0.185 176.686 176.870 0.002 0.000 1.084 396 L CA 2.446 57.297 54.840 0.018 0.000 0.791 396 L CB -1.917 40.154 42.059 0.019 0.000 0.898 396 L HN 0.260 nan 8.230 nan 0.000 0.440 397 P HA -0.219 nan 4.420 nan 0.000 0.216 397 P C 1.811 179.099 177.300 -0.020 0.000 1.154 397 P CA 1.613 64.711 63.100 -0.004 0.000 0.865 397 P CB 0.034 31.738 31.700 0.007 0.000 0.789 398 L N -1.628 119.577 121.223 -0.031 0.000 1.993 398 L HA -0.114 4.226 4.340 0.000 0.000 0.206 398 L C 2.513 179.344 176.870 -0.065 0.000 1.074 398 L CA 1.292 56.091 54.840 -0.069 0.000 0.746 398 L CB -1.027 40.963 42.059 -0.115 0.000 0.896 398 L HN -0.136 nan 8.230 nan 0.000 0.435 399 I N 0.345 120.882 120.570 -0.055 0.000 2.236 399 I HA -0.364 3.806 4.170 0.000 0.000 0.249 399 I C 2.728 178.836 176.117 -0.015 0.000 1.102 399 I CA 1.825 63.109 61.300 -0.027 0.000 1.365 399 I CB -0.501 37.503 38.000 0.008 0.000 1.051 399 I HN 0.420 nan 8.210 nan 0.000 0.420 400 S N 0.088 115.779 115.700 -0.016 0.000 2.474 400 S HA -0.197 4.273 4.470 0.000 0.000 0.235 400 S C 1.766 176.347 174.600 -0.031 0.000 0.997 400 S CA 0.806 58.996 58.200 -0.016 0.000 0.949 400 S CB -0.341 62.851 63.200 -0.013 0.000 0.766 400 S HN 0.556 nan 8.310 nan 0.000 0.517 401 Q N 0.538 120.313 119.800 -0.042 0.000 2.389 401 Q HA 0.200 4.540 4.340 0.000 0.000 0.204 401 Q C -0.122 175.837 176.000 -0.069 0.000 0.944 401 Q CA 0.228 55.994 55.803 -0.061 0.000 0.908 401 Q CB 0.057 28.755 28.738 -0.067 0.000 1.002 401 Q HN 0.400 nan 8.270 nan 0.000 0.493 402 V N 4.870 124.755 119.914 -0.048 0.000 2.421 402 V HA 0.061 4.181 4.120 0.000 0.000 0.271 402 V C -1.860 174.208 176.094 -0.043 0.000 1.031 402 V CA -0.957 61.318 62.300 -0.041 0.000 1.032 402 V CB -0.023 31.793 31.823 -0.011 0.000 1.009 402 V HN 0.137 nan 8.190 nan 0.000 0.477 403 P HA 0.415 nan 4.420 nan 0.000 0.279 403 P C 0.128 177.402 177.300 -0.044 0.000 1.252 403 P CA 0.201 63.266 63.100 -0.060 0.000 0.811 403 P CB 1.398 33.046 31.700 -0.086 0.000 1.035 404 G N 1.715 110.496 108.800 -0.031 0.000 2.897 404 G HA2 -0.157 3.803 3.960 0.000 0.000 0.436 404 G HA3 -0.157 3.803 3.960 0.000 0.000 0.436 404 G C 0.617 175.515 174.900 -0.003 0.000 1.079 404 G CA -0.217 44.869 45.100 -0.022 0.000 1.090 404 G HN 0.505 nan 8.290 nan 0.000 0.480 405 E N 0.700 120.902 120.200 0.003 0.000 2.055 405 E HA -0.260 4.090 4.350 0.000 0.000 0.209 405 E C 2.687 179.308 176.600 0.036 0.000 1.036 405 E CA 2.208 58.618 56.400 0.017 0.000 0.849 405 E CB -0.270 29.438 29.700 0.014 0.000 0.767 405 E HN 0.649 nan 8.360 nan 0.000 0.461 406 T N 2.117 116.689 114.554 0.030 0.000 2.602 406 T HA -0.268 4.082 4.350 0.000 0.000 0.264 406 T C 1.795 176.546 174.700 0.085 0.000 1.085 406 T CA 1.602 63.728 62.100 0.044 0.000 1.164 406 T CB -0.486 68.390 68.868 0.015 0.000 0.860 406 T HN 0.148 nan 8.240 nan 0.000 0.442 407 L N 0.370 121.634 121.223 0.069 0.000 1.976 407 L HA -0.121 4.220 4.340 0.000 0.000 0.209 407 L C 2.926 179.896 176.870 0.167 0.000 1.071 407 L CA 1.723 56.636 54.840 0.122 0.000 0.746 407 L CB -0.460 41.640 42.059 0.068 0.000 0.890 407 L HN 0.243 nan 8.230 nan 0.000 0.432 408 R N 0.152 120.709 120.500 0.094 0.000 2.136 408 R HA -0.261 4.079 4.340 0.000 0.000 0.242 408 R C 2.271 178.627 176.300 0.093 0.000 1.131 408 R CA 2.474 58.620 56.100 0.076 0.000 0.937 408 R CB -0.533 29.790 30.300 0.038 0.000 0.863 408 R HN 0.418 nan 8.270 nan 0.000 0.435 409 I N -0.320 120.304 120.570 0.089 0.000 2.145 409 I HA -0.363 3.807 4.170 0.000 0.000 0.244 409 I C 2.362 178.548 176.117 0.115 0.000 1.075 409 I CA 1.726 63.076 61.300 0.084 0.000 1.332 409 I CB -0.555 37.493 38.000 0.079 0.000 1.033 409 I HN 0.329 nan 8.210 nan 0.000 0.410 410 Y N 1.626 121.952 120.300 0.044 0.000 2.145 410 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 410 Y C 2.367 178.321 175.900 0.090 0.000 1.145 410 Y CA 1.635 59.769 58.100 0.056 0.000 1.148 410 Y CB -0.406 38.090 38.460 0.060 0.000 0.981 410 Y HN 0.006 nan 8.280 nan 0.000 0.507 411 L N -0.111 121.162 121.223 0.083 0.000 2.083 411 L HA -0.250 4.090 4.340 0.000 0.000 0.209 411 L C 2.611 179.525 176.870 0.073 0.000 1.083 411 L CA 1.531 56.429 54.840 0.097 0.000 0.752 411 L CB -0.544 41.629 42.059 0.190 0.000 0.899 411 L HN 0.223 nan 8.230 nan 0.000 0.433 412 R N -0.585 119.938 120.500 0.039 0.000 2.091 412 R HA -0.180 4.160 4.340 0.000 0.000 0.238 412 R C 2.314 178.580 176.300 -0.056 0.000 1.136 412 R CA 1.084 57.197 56.100 0.022 0.000 0.959 412 R CB -0.389 29.922 30.300 0.019 0.000 0.856 412 R HN 0.433 nan 8.270 nan 0.000 0.437 413 Q N 0.757 120.487 119.800 -0.116 0.000 2.014 413 Q HA -0.203 4.137 4.340 0.000 0.000 0.207 413 Q C 2.046 177.893 176.000 -0.255 0.000 0.993 413 Q CA 1.544 57.248 55.803 -0.166 0.000 0.850 413 Q CB -0.124 28.502 28.738 -0.186 0.000 0.916 413 Q HN 0.340 nan 8.270 nan 0.000 0.417 414 E N 0.600 120.554 120.200 -0.409 0.000 2.033 414 E HA -0.210 4.140 4.350 0.000 0.000 0.199 414 E C 2.129 178.354 176.600 -0.625 0.000 1.011 414 E CA 0.873 56.924 56.400 -0.582 0.000 0.815 414 E CB -0.590 28.636 29.700 -0.790 0.000 0.755 414 E HN 0.214 nan 8.360 nan 0.000 0.451 415 L N 0.993 121.932 121.223 -0.473 0.000 2.043 415 L HA -0.110 4.230 4.340 0.000 0.000 0.212 415 L C 2.208 178.986 176.870 -0.154 0.000 1.075 415 L CA 2.529 57.240 54.840 -0.215 0.000 0.752 415 L CB -1.112 41.038 42.059 0.152 0.000 0.891 415 L HN 0.156 nan 8.230 nan 0.000 0.432 416 G N -0.575 108.149 108.800 -0.126 0.000 2.446 416 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 416 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 416 G C 1.418 176.251 174.900 -0.112 0.000 1.168 416 G CA 0.900 45.945 45.100 -0.092 0.000 0.771 416 G HN 0.518 nan 8.290 nan 0.000 0.551 417 N N 0.618 119.224 118.700 -0.157 0.000 2.309 417 N HA -0.047 4.693 4.740 0.000 0.000 0.182 417 N C 2.096 177.520 175.510 -0.143 0.000 1.018 417 N CA 0.932 53.897 53.050 -0.141 0.000 0.876 417 N CB -0.127 38.267 38.487 -0.156 0.000 0.972 417 N HN 0.181 nan 8.380 nan 0.000 0.434 418 K N 1.245 121.531 120.400 -0.190 0.000 1.984 418 K HA 0.108 4.428 4.320 0.000 0.000 0.209 418 K C 1.974 178.521 176.600 -0.088 0.000 1.046 418 K CA 0.587 56.784 56.287 -0.150 0.000 0.934 418 K CB -0.701 31.693 32.500 -0.177 0.000 0.717 418 K HN 0.112 nan 8.250 nan 0.000 0.438 419 L N 0.275 121.454 121.223 -0.074 0.000 2.549 419 L HA 0.007 4.347 4.340 0.000 0.000 0.230 419 L C 0.849 177.692 176.870 -0.044 0.000 1.162 419 L CA 0.601 55.415 54.840 -0.044 0.000 0.834 419 L CB -1.115 40.926 42.059 -0.030 0.000 0.947 419 L HN 0.458 nan 8.230 nan 0.000 0.452 420 G N 1.462 110.227 108.800 -0.058 0.000 2.393 420 G HA2 -0.283 3.677 3.960 0.000 0.000 0.299 420 G HA3 -0.283 3.677 3.960 0.000 0.000 0.299 420 G C 0.157 175.035 174.900 -0.038 0.000 0.990 420 G CA 0.245 45.316 45.100 -0.049 0.000 1.118 420 G HN 0.355 nan 8.290 nan 0.000 0.513 421 I N -1.215 119.332 120.570 -0.039 0.000 3.210 421 I HA 0.547 4.717 4.170 0.000 0.000 0.316 421 I C 1.461 177.561 176.117 -0.028 0.000 1.067 421 I CA -1.203 60.079 61.300 -0.029 0.000 1.047 421 I CB 0.910 38.894 38.000 -0.027 0.000 1.352 421 I HN 0.057 nan 8.210 nan 0.000 0.565 422 L N -0.215 120.995 121.223 -0.021 0.000 2.760 422 L HA 0.368 4.708 4.340 0.000 0.000 0.213 422 L C 0.326 177.186 176.870 -0.017 0.000 2.003 422 L CA -0.523 54.306 54.840 -0.019 0.000 2.737 422 L CB 0.210 42.260 42.059 -0.014 0.000 2.794 422 L HN 0.546 nan 8.230 nan 0.000 0.633 423 D N 0.082 120.474 120.400 -0.012 0.000 3.013 423 D HA 0.010 4.650 4.640 0.000 0.000 0.256 423 D C 1.135 177.430 176.300 -0.007 0.000 1.573 423 D CA 1.106 55.099 54.000 -0.011 0.000 1.197 423 D CB -0.616 40.179 40.800 -0.008 0.000 1.041 423 D HN 0.541 nan 8.370 nan 0.000 0.304 424 D N 0.114 120.511 120.400 -0.005 0.000 2.423 424 D HA -0.140 4.500 4.640 0.000 0.000 0.213 424 D C 1.392 177.690 176.300 -0.004 0.000 0.980 424 D CA 1.757 55.755 54.000 -0.004 0.000 1.044 424 D CB -1.135 39.663 40.800 -0.003 0.000 0.829 424 D HN 0.331 nan 8.370 nan 0.000 0.490 425 S N -2.160 113.537 115.700 -0.005 0.000 2.514 425 S HA 0.498 4.968 4.470 0.000 0.000 0.223 425 S C 1.643 176.240 174.600 -0.004 0.000 1.046 425 S CA 1.018 59.215 58.200 -0.005 0.000 0.914 425 S CB 0.150 63.345 63.200 -0.008 0.000 0.807 425 S HN 1.093 nan 8.310 nan 0.000 0.497 426 Q N 1.161 120.958 119.800 -0.004 0.000 2.307 426 Q HA 0.731 5.071 4.340 0.000 0.000 0.261 426 Q C 0.373 176.375 176.000 0.003 0.000 1.051 426 Q CA -0.083 55.720 55.803 0.000 0.000 0.911 426 Q CB -1.589 27.149 28.738 0.001 0.000 1.227 426 Q HN 1.653 nan 8.270 nan 0.000 0.418 427 L N 1.253 122.478 121.223 0.004 0.000 2.654 427 L HA 0.441 4.781 4.340 0.000 0.000 0.309 427 L C 1.141 178.014 176.870 0.005 0.000 1.267 427 L CA 0.817 55.660 54.840 0.004 0.000 0.866 427 L CB -1.859 40.203 42.059 0.005 0.000 1.108 427 L HN 1.567 nan 8.230 nan 0.000 0.516 428 E N 0.000 120.201 120.200 0.002 0.000 2.725 428 E HA 0.000 4.350 4.350 0.000 0.000 0.291 428 E CA 0.000 56.401 56.400 0.002 0.000 0.976 428 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440