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 1qmo_1_F DATA FIRST_RESID 132 DATA SEQUENCE SNVVAVEFDT YLNPDYGDPN YIHIGIDVNS IRSKVTAKWD WQNGKIATAH DATA SEQUENCE ISYNSVSKRL SVTSYYAGSK PATLSYDIEL HTVLPEWVRV GLSASTGQDK DATA SEQUENCE ERNTVHSWSF TSSLWTN 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 132 S HA 0.000 nan 4.470 nan 0.000 0.327 132 S C 0.000 174.593 174.600 -0.012 0.000 1.055 132 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 132 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 133 N N 3.167 121.863 118.700 -0.007 0.000 2.426 133 N HA 0.730 5.470 4.740 -0.000 0.000 0.275 133 N C -0.896 174.609 175.510 -0.007 0.000 1.019 133 N CA 0.003 53.050 53.050 -0.005 0.000 0.941 133 N CB 1.658 40.147 38.487 0.002 0.000 1.123 133 N HN 0.944 nan 8.380 nan 0.000 0.486 134 V N 2.404 122.312 119.914 -0.010 0.000 3.062 134 V HA 0.387 4.507 4.120 -0.000 0.000 0.261 134 V C -1.982 174.102 176.094 -0.016 0.000 1.772 134 V CA -0.736 61.557 62.300 -0.013 0.000 0.967 134 V CB 1.394 33.206 31.823 -0.017 0.000 1.331 134 V HN 0.235 nan 8.190 nan 0.000 0.459 135 V N 4.066 123.971 119.914 -0.015 0.000 2.531 135 V HA 1.026 5.146 4.120 -0.000 0.000 0.301 135 V C 0.268 176.353 176.094 -0.015 0.000 1.034 135 V CA 0.296 62.587 62.300 -0.015 0.000 0.865 135 V CB 1.326 33.139 31.823 -0.018 0.000 0.995 135 V HN 1.750 nan 8.190 nan 0.000 0.424 136 A N 4.057 126.862 122.820 -0.024 0.000 2.539 136 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 136 A C -1.454 176.100 177.584 -0.049 0.000 1.073 136 A CA -0.608 51.412 52.037 -0.029 0.000 0.700 136 A CB 2.218 21.197 19.000 -0.036 0.000 1.296 136 A HN 0.621 nan 8.150 nan 0.000 0.405 137 V N 1.999 121.882 119.914 -0.051 0.000 2.495 137 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 137 V C -0.314 175.685 176.094 -0.160 0.000 1.031 137 V CA -0.330 61.892 62.300 -0.130 0.000 0.871 137 V CB 1.561 33.327 31.823 -0.095 0.000 0.988 137 V HN 1.025 nan 8.190 nan 0.000 0.432 138 E N 4.012 124.019 120.200 -0.322 0.000 2.288 138 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 138 E C -1.933 174.316 176.600 -0.586 0.000 0.885 138 E CA -0.762 55.483 56.400 -0.258 0.000 0.767 138 E CB 2.319 31.929 29.700 -0.149 0.000 1.220 138 E HN 0.352 nan 8.360 nan 0.000 0.427 139 F N 1.448 121.251 119.950 -0.245 0.000 2.403 139 F HA 0.288 4.815 4.527 -0.000 0.000 0.355 139 F C -0.284 175.490 175.800 -0.044 0.000 1.119 139 F CA -0.954 56.865 58.000 -0.302 0.000 1.007 139 F CB 1.535 40.145 39.000 -0.649 0.000 1.194 139 F HN 0.412 nan 8.300 nan 0.000 0.443 140 D N 1.683 122.073 120.400 -0.017 0.000 2.280 140 D HA 0.256 4.896 4.640 -0.000 0.000 0.236 140 D C 0.820 177.133 176.300 0.023 0.000 1.082 140 D CA -0.066 53.863 54.000 -0.120 0.000 0.834 140 D CB 1.735 42.159 40.800 -0.625 0.000 1.100 140 D HN 0.625 nan 8.370 nan 0.000 0.486 141 T N 0.907 115.489 114.554 0.048 0.000 3.034 141 T HA 0.047 4.397 4.350 -0.000 0.000 0.248 141 T C 0.653 175.387 174.700 0.057 0.000 1.040 141 T CA 0.145 62.210 62.100 -0.058 0.000 1.107 141 T CB -0.005 68.713 68.868 -0.250 0.000 0.932 141 T HN 0.312 nan 8.240 nan 0.000 0.474 142 Y N 2.319 122.606 120.300 -0.022 0.000 2.341 142 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 142 Y C -0.993 174.966 175.900 0.098 0.000 1.014 142 Y CA -2.826 55.283 58.100 0.015 0.000 1.111 142 Y CB 0.670 39.133 38.460 0.006 0.000 1.194 142 Y HN 0.011 nan 8.280 nan 0.000 0.462 143 L N 5.691 126.705 121.223 -0.348 0.000 2.305 143 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 143 L C -0.594 176.034 176.870 -0.402 0.000 1.085 143 L CA -0.034 54.663 54.840 -0.237 0.000 0.813 143 L CB 0.404 42.361 42.059 -0.170 0.000 1.157 143 L HN 0.544 nan 8.230 nan 0.000 0.436 144 N N 3.428 122.038 118.700 -0.151 0.000 2.762 144 N HA 0.268 5.008 4.740 -0.000 0.000 0.252 144 N C -2.032 173.397 175.510 -0.136 0.000 1.269 144 N CA -1.105 51.832 53.050 -0.189 0.000 0.799 144 N CB 1.333 39.813 38.487 -0.012 0.000 1.173 144 N HN 0.365 nan 8.380 nan 0.000 0.516 145 P HA -0.195 nan 4.420 nan 0.000 0.217 145 P C 0.354 177.599 177.300 -0.092 0.000 1.148 145 P CA 1.384 64.421 63.100 -0.105 0.000 0.828 145 P CB 0.371 32.005 31.700 -0.110 0.000 0.783 146 D N -1.641 118.656 120.400 -0.172 0.000 2.269 146 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 146 D C 1.294 177.586 176.300 -0.013 0.000 0.963 146 D CA 0.951 54.863 54.000 -0.146 0.000 0.864 146 D CB -0.982 39.666 40.800 -0.253 0.000 0.936 146 D HN 0.207 nan 8.370 nan 0.000 0.505 147 Y N 0.121 120.413 120.300 -0.015 0.000 2.462 147 Y HA 0.370 4.920 4.550 -0.000 0.000 0.261 147 Y C 2.215 178.108 175.900 -0.012 0.000 1.146 147 Y CA -0.139 57.958 58.100 -0.005 0.000 1.283 147 Y CB 0.668 39.135 38.460 0.011 0.000 1.090 147 Y HN 0.240 nan 8.280 nan 0.000 0.526 148 G N -0.761 108.102 108.800 0.104 0.000 2.259 148 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 148 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 148 G C -0.045 174.851 174.900 -0.007 0.000 1.001 148 G CA -0.149 44.975 45.100 0.039 0.000 0.627 148 G HN 0.213 nan 8.290 nan 0.000 0.501 149 D N 3.556 123.961 120.400 0.008 0.000 2.586 149 D HA 0.269 4.909 4.640 -0.000 0.000 0.234 149 D C -1.063 175.139 176.300 -0.163 0.000 1.132 149 D CA 0.062 53.991 54.000 -0.117 0.000 0.860 149 D CB 1.155 41.962 40.800 0.013 0.000 1.159 149 D HN 0.350 nan 8.370 nan 0.000 0.490 150 P HA -0.008 nan 4.420 nan 0.000 0.275 150 P C 0.055 177.381 177.300 0.043 0.000 1.270 150 P CA -0.474 62.611 63.100 -0.026 0.000 0.791 150 P CB 0.510 32.330 31.700 0.201 0.000 1.089 151 N N 0.754 119.457 118.700 0.005 0.000 3.245 151 N HA 0.075 4.815 4.740 -0.000 0.000 0.296 151 N C -0.654 174.939 175.510 0.138 0.000 1.254 151 N CA -0.260 52.782 53.050 -0.013 0.000 1.190 151 N CB -0.942 37.468 38.487 -0.127 0.000 1.460 151 N HN 0.402 nan 8.380 nan 0.000 0.538 152 Y N -3.072 117.217 120.300 -0.019 0.000 2.673 152 Y HA 0.303 4.853 4.550 -0.000 0.000 0.357 152 Y C -1.120 174.890 175.900 0.182 0.000 1.211 152 Y CA -2.391 55.740 58.100 0.052 0.000 1.307 152 Y CB -0.703 37.784 38.460 0.044 0.000 1.384 152 Y HN -0.092 nan 8.280 nan 0.000 0.499 153 I N 6.370 127.067 120.570 0.212 0.000 2.828 153 I HA 0.142 4.311 4.170 -0.000 0.000 0.292 153 I C 0.718 176.919 176.117 0.139 0.000 1.206 153 I CA 1.073 62.457 61.300 0.141 0.000 1.420 153 I CB -0.483 37.501 38.000 -0.026 0.000 1.368 153 I HN 0.715 nan 8.210 nan 0.000 0.556 154 H N 6.300 125.405 119.070 0.058 0.000 2.946 154 H HA 0.760 5.316 4.556 -0.000 0.000 0.365 154 H C -0.815 174.578 175.328 0.108 0.000 1.197 154 H CA -1.373 54.669 56.048 -0.009 0.000 1.131 154 H CB 1.335 30.969 29.762 -0.214 0.000 1.849 154 H HN 0.496 nan 8.280 nan 0.000 0.555 155 I N -0.705 119.826 120.570 -0.065 0.000 2.474 155 I HA 0.833 5.003 4.170 -0.000 0.000 0.294 155 I C -0.287 175.678 176.117 -0.255 0.000 1.005 155 I CA -0.902 60.156 61.300 -0.402 0.000 1.113 155 I CB 2.174 39.805 38.000 -0.614 0.000 1.289 155 I HN 0.742 nan 8.210 nan 0.000 0.436 156 G N 5.722 114.340 108.800 -0.303 0.000 2.619 156 G HA2 0.724 4.684 3.960 -0.000 0.000 0.296 156 G HA3 0.724 4.684 3.960 -0.000 0.000 0.296 156 G C -1.331 173.455 174.900 -0.189 0.000 1.334 156 G CA -0.837 44.169 45.100 -0.157 0.000 0.934 156 G HN 0.636 nan 8.290 nan 0.000 0.476 157 I N 1.363 121.838 120.570 -0.157 0.000 2.354 157 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 157 I C -1.115 174.902 176.117 -0.167 0.000 0.989 157 I CA -0.731 60.482 61.300 -0.145 0.000 1.188 157 I CB 1.986 39.909 38.000 -0.129 0.000 1.342 157 I HN 0.256 nan 8.210 nan 0.000 0.457 158 D N 6.129 126.462 120.400 -0.113 0.000 2.498 158 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 158 D C -0.751 175.512 176.300 -0.061 0.000 1.070 158 D CA -0.242 53.699 54.000 -0.098 0.000 0.842 158 D CB 2.805 43.561 40.800 -0.073 0.000 1.361 158 D HN 0.006 nan 8.370 nan 0.000 0.484 159 V N 2.718 122.599 119.914 -0.055 0.000 2.357 159 V HA 0.284 4.403 4.120 -0.000 0.000 0.281 159 V C 0.576 176.661 176.094 -0.014 0.000 1.015 159 V CA -0.726 61.568 62.300 -0.010 0.000 0.827 159 V CB 0.362 32.212 31.823 0.044 0.000 1.018 159 V HN 0.742 nan 8.190 nan 0.000 0.432 160 N N 1.736 120.426 118.700 -0.017 0.000 2.900 160 N HA -0.193 4.547 4.740 -0.000 0.000 0.240 160 N C 0.193 175.687 175.510 -0.027 0.000 0.953 160 N CA 1.222 54.262 53.050 -0.018 0.000 0.950 160 N CB -0.339 38.142 38.487 -0.009 0.000 1.102 160 N HN 0.686 nan 8.380 nan 0.000 0.593 161 S N -1.097 114.581 115.700 -0.036 0.000 2.543 161 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 161 S C 0.165 174.732 174.600 -0.055 0.000 1.149 161 S CA -0.731 57.442 58.200 -0.045 0.000 0.866 161 S CB 1.391 64.570 63.200 -0.034 0.000 1.111 161 S HN 0.206 nan 8.310 nan 0.000 0.457 162 I N 2.749 123.275 120.570 -0.073 0.000 2.850 162 I HA 0.219 4.389 4.170 -0.000 0.000 0.266 162 I C 1.036 177.131 176.117 -0.037 0.000 1.257 162 I CA 1.011 62.264 61.300 -0.078 0.000 1.465 162 I CB -0.331 37.574 38.000 -0.159 0.000 1.091 162 I HN 0.533 nan 8.210 nan 0.000 0.467 163 R N 1.181 121.662 120.500 -0.031 0.000 2.612 163 R HA 0.236 4.576 4.340 -0.000 0.000 0.273 163 R C -0.070 176.208 176.300 -0.037 0.000 1.376 163 R CA 0.042 56.135 56.100 -0.011 0.000 1.171 163 R CB -0.732 29.564 30.300 -0.006 0.000 1.151 163 R HN 0.262 nan 8.270 nan 0.000 0.560 164 S N 3.364 119.044 115.700 -0.033 0.000 2.573 164 S HA -0.060 4.410 4.470 -0.000 0.000 0.297 164 S C 0.981 175.505 174.600 -0.125 0.000 1.280 164 S CA -0.085 58.070 58.200 -0.076 0.000 1.061 164 S CB 0.734 63.914 63.200 -0.033 0.000 0.812 164 S HN 0.454 nan 8.310 nan 0.000 0.500 165 K N 1.323 121.580 120.400 -0.239 0.000 2.116 165 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 165 K C 0.477 176.899 176.600 -0.295 0.000 1.052 165 K CA 0.596 56.683 56.287 -0.333 0.000 0.952 165 K CB 0.075 32.151 32.500 -0.708 0.000 0.729 165 K HN 0.635 nan 8.250 nan 0.000 0.446 166 V N -3.639 116.097 119.914 -0.296 0.000 3.049 166 V HA 0.684 4.804 4.120 -0.000 0.000 0.309 166 V C -0.594 175.444 176.094 -0.092 0.000 1.148 166 V CA -0.875 61.334 62.300 -0.150 0.000 0.990 166 V CB 1.952 33.709 31.823 -0.109 0.000 1.039 166 V HN -0.091 nan 8.190 nan 0.000 0.430 167 T N 1.242 115.775 114.554 -0.035 0.000 2.923 167 T HA 0.865 5.215 4.350 -0.000 0.000 0.311 167 T C -0.946 173.752 174.700 -0.004 0.000 1.183 167 T CA 0.305 62.398 62.100 -0.011 0.000 1.020 167 T CB 1.690 70.558 68.868 -0.000 0.000 1.165 167 T HN 2.021 nan 8.240 nan 0.000 0.482 168 A N 3.019 125.827 122.820 -0.021 0.000 2.475 168 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 168 A C -0.632 176.905 177.584 -0.078 0.000 1.059 168 A CA -0.872 51.152 52.037 -0.021 0.000 0.710 168 A CB 1.518 20.523 19.000 0.008 0.000 1.288 168 A HN 0.877 nan 8.150 nan 0.000 0.408 169 K N 1.321 121.648 120.400 -0.121 0.000 2.436 169 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 169 K C -1.093 175.572 176.600 0.109 0.000 1.044 169 K CA 0.131 56.310 56.287 -0.180 0.000 1.028 169 K CB 0.319 32.812 32.500 -0.012 0.000 0.919 169 K HN 0.629 nan 8.250 nan 0.000 0.474 170 W N 5.891 127.159 121.300 -0.053 0.000 2.417 170 W HA 0.250 4.909 4.660 -0.000 0.000 0.315 170 W C -1.001 175.609 176.519 0.151 0.000 1.045 170 W CA -1.087 56.301 57.345 0.073 0.000 1.221 170 W CB 1.080 30.591 29.460 0.085 0.000 1.309 170 W HN 0.531 nan 8.180 nan 0.000 0.453 171 D N 6.276 126.660 120.400 -0.025 0.000 2.619 171 D HA -0.024 4.616 4.640 -0.000 0.000 0.224 171 D C 0.139 176.159 176.300 -0.466 0.000 1.133 171 D CA -0.087 53.800 54.000 -0.189 0.000 1.017 171 D CB -0.337 40.453 40.800 -0.017 0.000 1.077 171 D HN 0.511 nan 8.370 nan 0.000 0.503 172 W N 1.959 122.593 121.300 -1.110 0.000 2.317 172 W HA -0.048 4.612 4.660 -0.000 0.000 0.350 172 W C -0.080 176.084 176.519 -0.591 0.000 1.258 172 W CA 0.272 57.006 57.345 -1.019 0.000 1.336 172 W CB 0.452 29.311 29.460 -1.001 0.000 1.201 172 W HN 0.175 nan 8.180 nan 0.000 0.599 173 Q N 4.190 122.897 119.800 -1.820 0.000 2.406 173 Q HA 0.091 4.431 4.340 -0.000 0.000 0.244 173 Q C -0.954 174.045 176.000 -1.669 0.000 0.884 173 Q CA -0.786 53.971 55.803 -1.744 0.000 0.813 173 Q CB 0.673 28.464 28.738 -1.579 0.000 1.368 173 Q HN 0.593 nan 8.270 nan 0.000 0.439 174 N N 1.461 119.042 118.700 -1.865 0.000 2.412 174 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 174 N C 1.136 176.456 175.510 -0.317 0.000 1.232 174 N CA 2.498 55.104 53.050 -0.739 0.000 0.880 174 N CB 0.543 38.833 38.487 -0.328 0.000 1.076 174 N HN 0.819 nan 8.380 nan 0.000 0.458 175 G N 0.344 109.101 108.800 -0.072 0.000 2.498 175 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.229 175 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.229 175 G C 0.464 175.366 174.900 0.003 0.000 1.156 175 G CA 0.857 45.944 45.100 -0.022 0.000 0.680 175 G HN 0.923 nan 8.290 nan 0.000 0.512 176 K N 0.862 121.246 120.400 -0.027 0.000 2.118 176 K HA 0.801 5.121 4.320 -0.000 0.000 0.240 176 K C 0.592 177.329 176.600 0.229 0.000 1.035 176 K CA 0.245 56.591 56.287 0.098 0.000 0.899 176 K CB 0.168 32.717 32.500 0.080 0.000 1.085 176 K HN 1.691 nan 8.250 nan 0.000 0.498 177 I N -2.777 117.901 120.570 0.180 0.000 2.603 177 I HA 0.806 4.976 4.170 -0.000 0.000 0.300 177 I C -0.029 175.951 176.117 -0.229 0.000 1.017 177 I CA -1.169 60.108 61.300 -0.038 0.000 1.098 177 I CB 2.290 40.191 38.000 -0.166 0.000 1.279 177 I HN 0.646 nan 8.210 nan 0.000 0.437 178 A N 3.603 126.156 122.820 -0.446 0.000 2.355 178 A HA 0.835 5.155 4.320 -0.000 0.000 0.324 178 A C -0.374 176.928 177.584 -0.470 0.000 1.117 178 A CA -0.576 51.033 52.037 -0.713 0.000 0.785 178 A CB 1.584 20.061 19.000 -0.871 0.000 1.254 178 A HN 0.771 nan 8.150 nan 0.000 0.453 179 T N 1.190 115.438 114.554 -0.510 0.000 2.824 179 T HA 0.694 5.044 4.350 -0.000 0.000 0.282 179 T C -0.359 174.014 174.700 -0.545 0.000 0.993 179 T CA 0.069 61.887 62.100 -0.470 0.000 0.967 179 T CB 1.454 70.052 68.868 -0.450 0.000 0.960 179 T HN 1.289 nan 8.240 nan 0.000 0.441 180 A N 3.214 125.870 122.820 -0.274 0.000 2.393 180 A HA 0.743 5.063 4.320 -0.000 0.000 0.306 180 A C -1.060 176.607 177.584 0.138 0.000 1.050 180 A CA -0.772 51.217 52.037 -0.079 0.000 0.724 180 A CB 1.063 20.009 19.000 -0.090 0.000 1.248 180 A HN 0.981 nan 8.150 nan 0.000 0.424 181 H N 1.308 120.351 119.070 -0.046 0.000 2.538 181 H HA 0.622 5.178 4.556 -0.000 0.000 0.353 181 H C -1.173 174.186 175.328 0.051 0.000 1.109 181 H CA -0.584 55.478 56.048 0.024 0.000 1.192 181 H CB 2.015 31.804 29.762 0.045 0.000 1.555 181 H HN 0.508 nan 8.280 nan 0.000 0.518 182 I N 1.983 122.671 120.570 0.195 0.000 2.533 182 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 182 I C -0.549 175.655 176.117 0.145 0.000 1.056 182 I CA -0.423 60.970 61.300 0.155 0.000 1.057 182 I CB 2.071 40.163 38.000 0.154 0.000 1.240 182 I HN 0.462 nan 8.210 nan 0.000 0.423 183 S N 4.528 120.310 115.700 0.138 0.000 2.541 183 S HA 0.624 5.094 4.470 -0.000 0.000 0.280 183 S C -1.494 173.214 174.600 0.180 0.000 1.112 183 S CA -0.695 57.581 58.200 0.126 0.000 0.925 183 S CB 2.250 65.502 63.200 0.087 0.000 1.067 183 S HN 0.520 nan 8.310 nan 0.000 0.479 184 Y N 1.941 122.264 120.300 0.039 0.000 2.545 184 Y HA 0.685 5.235 4.550 -0.000 0.000 0.348 184 Y C -1.192 174.731 175.900 0.038 0.000 1.002 184 Y CA -0.775 57.352 58.100 0.045 0.000 1.039 184 Y CB 1.663 40.160 38.460 0.061 0.000 1.271 184 Y HN 0.689 nan 8.280 nan 0.000 0.467 185 N N 2.190 120.217 118.700 -1.123 0.000 2.519 185 N HA 0.076 4.816 4.740 -0.000 0.000 0.291 185 N C -0.107 174.831 175.510 -0.953 0.000 1.107 185 N CA 0.439 53.047 53.050 -0.737 0.000 0.904 185 N CB 1.980 40.267 38.487 -0.334 0.000 1.500 185 N HN 0.785 nan 8.380 nan 0.000 0.510 186 S N 1.686 117.067 115.700 -0.531 0.000 2.469 186 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 186 S C 1.494 176.043 174.600 -0.086 0.000 0.998 186 S CA 1.043 59.168 58.200 -0.125 0.000 0.957 186 S CB 0.006 63.266 63.200 0.101 0.000 0.764 186 S HN 0.282 nan 8.310 nan 0.000 0.514 187 V N 2.117 121.951 119.914 -0.133 0.000 2.492 187 V HA 0.019 4.138 4.120 -0.000 0.000 0.241 187 V C 2.711 178.749 176.094 -0.094 0.000 1.041 187 V CA 1.494 63.743 62.300 -0.085 0.000 1.057 187 V CB -0.385 31.390 31.823 -0.080 0.000 0.711 187 V HN 0.766 nan 8.190 nan 0.000 0.468 188 S N -0.500 115.119 115.700 -0.135 0.000 2.660 188 S HA -0.020 4.450 4.470 -0.000 0.000 0.223 188 S C 0.898 175.430 174.600 -0.113 0.000 0.963 188 S CA -0.018 58.116 58.200 -0.110 0.000 0.932 188 S CB -0.683 62.452 63.200 -0.110 0.000 0.775 188 S HN 0.600 nan 8.310 nan 0.000 0.531 189 K N 0.084 120.406 120.400 -0.131 0.000 3.139 189 K HA -0.231 4.089 4.320 -0.000 0.000 0.261 189 K C 0.044 176.609 176.600 -0.058 0.000 0.895 189 K CA 0.738 56.983 56.287 -0.070 0.000 0.664 189 K CB -1.247 31.239 32.500 -0.023 0.000 1.388 189 K HN 0.596 nan 8.250 nan 0.000 0.472 190 R N 0.792 121.224 120.500 -0.112 0.000 2.686 190 R HA 0.585 4.925 4.340 -0.000 0.000 0.286 190 R C -1.524 174.813 176.300 0.062 0.000 0.969 190 R CA -0.826 55.258 56.100 -0.026 0.000 0.898 190 R CB 1.329 31.604 30.300 -0.041 0.000 1.183 190 R HN 0.217 nan 8.270 nan 0.000 0.456 191 L N 3.340 124.665 121.223 0.169 0.000 2.362 191 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 191 L C -1.338 175.624 176.870 0.153 0.000 0.998 191 L CA -0.311 54.680 54.840 0.252 0.000 0.820 191 L CB 1.869 44.106 42.059 0.297 0.000 1.270 191 L HN 0.993 nan 8.230 nan 0.000 0.415 192 S N 3.520 119.294 115.700 0.124 0.000 2.548 192 S HA 0.858 5.327 4.470 -0.000 0.000 0.286 192 S C -1.072 173.573 174.600 0.074 0.000 1.098 192 S CA -0.730 57.521 58.200 0.084 0.000 0.930 192 S CB 2.170 65.407 63.200 0.060 0.000 1.070 192 S HN 0.345 nan 8.310 nan 0.000 0.480 193 V N 1.198 121.137 119.914 0.041 0.000 2.789 193 V HA 0.863 4.983 4.120 -0.000 0.000 0.311 193 V C -0.315 175.784 176.094 0.009 0.000 1.073 193 V CA -0.443 61.871 62.300 0.022 0.000 0.921 193 V CB 1.973 33.766 31.823 -0.051 0.000 1.009 193 V HN 1.107 nan 8.190 nan 0.000 0.426 194 T N 1.884 116.447 114.554 0.014 0.000 2.971 194 T HA 0.631 4.980 4.350 -0.000 0.000 0.304 194 T C -1.265 173.418 174.700 -0.029 0.000 1.038 194 T CA -0.300 61.799 62.100 -0.002 0.000 1.007 194 T CB 1.590 70.441 68.868 -0.029 0.000 1.055 194 T HN 0.888 nan 8.240 nan 0.000 0.451 195 S N 3.981 119.672 115.700 -0.015 0.000 2.614 195 S HA 0.765 5.235 4.470 -0.000 0.000 0.288 195 S C -1.284 173.319 174.600 0.005 0.000 1.137 195 S CA -0.673 57.461 58.200 -0.110 0.000 0.992 195 S CB 0.473 63.639 63.200 -0.057 0.000 1.026 195 S HN 0.702 nan 8.310 nan 0.000 0.486 196 Y N 2.140 122.469 120.300 0.049 0.000 2.753 196 Y HA 0.729 5.279 4.550 -0.000 0.000 0.324 196 Y C -0.471 175.458 175.900 0.048 0.000 1.147 196 Y CA -1.235 56.927 58.100 0.103 0.000 1.173 196 Y CB 0.564 39.069 38.460 0.075 0.000 1.361 196 Y HN 0.533 nan 8.280 nan 0.000 0.545 197 Y N 0.467 120.992 120.300 0.374 0.000 2.738 197 Y HA 0.594 5.143 4.550 -0.000 0.000 0.249 197 Y C 0.139 176.157 175.900 0.197 0.000 1.153 197 Y CA -0.502 57.737 58.100 0.232 0.000 1.165 197 Y CB 0.414 38.963 38.460 0.147 0.000 1.235 197 Y HN 1.011 nan 8.280 nan 0.000 0.559 198 A N 0.007 123.051 122.820 0.372 0.000 1.758 198 A HA 0.189 4.509 4.320 -0.000 0.000 0.226 198 A C 1.316 178.988 177.584 0.146 0.000 1.327 198 A CA 1.292 53.453 52.037 0.207 0.000 0.681 198 A CB -1.568 17.546 19.000 0.191 0.000 1.173 198 A HN 1.506 nan 8.150 nan 0.000 0.234 199 G N -0.125 108.728 108.800 0.088 0.000 2.307 199 G HA2 0.182 4.142 3.960 -0.000 0.000 0.210 199 G HA3 0.182 4.142 3.960 -0.000 0.000 0.210 199 G C 0.978 175.915 174.900 0.062 0.000 1.005 199 G CA 1.040 46.176 45.100 0.059 0.000 0.634 199 G HN 2.694 nan 8.290 nan 0.000 0.496 200 S N -0.080 115.686 115.700 0.109 0.000 2.768 200 S HA 0.769 5.239 4.470 -0.000 0.000 0.300 200 S C -0.038 174.635 174.600 0.123 0.000 1.122 200 S CA -0.418 57.845 58.200 0.105 0.000 0.995 200 S CB 2.146 65.417 63.200 0.117 0.000 1.195 200 S HN 0.424 nan 8.310 nan 0.000 0.547 201 K N 1.736 122.206 120.400 0.118 0.000 2.237 201 K HA 0.413 4.733 4.320 -0.000 0.000 0.270 201 K C -2.069 174.643 176.600 0.188 0.000 1.015 201 K CA -1.771 54.588 56.287 0.120 0.000 0.949 201 K CB 0.407 32.964 32.500 0.095 0.000 0.976 201 K HN 0.538 nan 8.250 nan 0.000 0.472 202 P HA 0.235 nan 4.420 nan 0.000 0.282 202 P C -1.592 175.829 177.300 0.200 0.000 1.287 202 P CA -0.601 62.643 63.100 0.239 0.000 0.792 202 P CB 0.980 32.815 31.700 0.225 0.000 1.163 203 A N 0.106 123.040 122.820 0.192 0.000 2.371 203 A HA 0.688 5.008 4.320 -0.000 0.000 0.311 203 A C -0.312 177.322 177.584 0.083 0.000 1.068 203 A CA -0.412 51.719 52.037 0.158 0.000 0.744 203 A CB 1.029 20.167 19.000 0.230 0.000 1.239 203 A HN 0.623 nan 8.150 nan 0.000 0.435 204 T N -0.219 114.372 114.554 0.062 0.000 2.886 204 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 204 T C -1.086 173.627 174.700 0.022 0.000 1.012 204 T CA -0.626 61.495 62.100 0.035 0.000 0.982 204 T CB 1.309 70.202 68.868 0.041 0.000 1.018 204 T HN 1.244 nan 8.240 nan 0.000 0.451 205 L N 1.585 122.812 121.223 0.006 0.000 2.464 205 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 205 L C -1.103 175.789 176.870 0.037 0.000 0.965 205 L CA -0.197 54.649 54.840 0.010 0.000 0.833 205 L CB 2.376 44.413 42.059 -0.037 0.000 1.296 205 L HN 0.915 nan 8.230 nan 0.000 0.405 206 S N 3.413 119.155 115.700 0.069 0.000 2.547 206 S HA 0.718 5.188 4.470 -0.000 0.000 0.281 206 S C -1.990 172.721 174.600 0.185 0.000 1.118 206 S CA -0.374 57.888 58.200 0.102 0.000 0.947 206 S CB 1.536 64.778 63.200 0.070 0.000 1.053 206 S HN 0.523 nan 8.310 nan 0.000 0.482 207 Y N 1.623 121.941 120.300 0.029 0.000 2.433 207 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 207 Y C -1.549 174.381 175.900 0.050 0.000 1.026 207 Y CA -1.272 56.847 58.100 0.031 0.000 1.037 207 Y CB 1.143 39.617 38.460 0.023 0.000 1.245 207 Y HN 0.563 nan 8.280 nan 0.000 0.443 208 D N 6.420 126.515 120.400 -0.507 0.000 2.317 208 D HA 0.536 5.175 4.640 -0.000 0.000 0.252 208 D C -0.490 175.480 176.300 -0.550 0.000 1.174 208 D CA 0.628 54.392 54.000 -0.392 0.000 0.866 208 D CB 0.674 41.319 40.800 -0.258 0.000 1.127 208 D HN 0.470 nan 8.370 nan 0.000 0.467 209 I N 0.337 120.792 120.570 -0.193 0.000 3.191 209 I HA 0.336 4.506 4.170 -0.000 0.000 0.313 209 I C -0.168 175.994 176.117 0.074 0.000 1.193 209 I CA -0.951 60.294 61.300 -0.092 0.000 0.968 209 I CB 2.317 40.325 38.000 0.013 0.000 1.262 209 I HN 0.091 nan 8.210 nan 0.000 0.456 210 E N 2.696 122.903 120.200 0.012 0.000 3.568 210 E HA 0.317 4.667 4.350 -0.000 0.000 0.213 210 E C 0.800 177.329 176.600 -0.119 0.000 1.197 210 E CA -0.170 56.240 56.400 0.016 0.000 1.126 210 E CB 0.989 30.599 29.700 -0.151 0.000 1.285 210 E HN 0.544 nan 8.360 nan 0.000 0.418 211 L N 1.459 122.672 121.223 -0.017 0.000 2.195 211 L HA -0.335 4.005 4.340 -0.000 0.000 0.225 211 L C 2.403 179.221 176.870 -0.088 0.000 1.096 211 L CA 1.789 56.536 54.840 -0.154 0.000 0.814 211 L CB -0.968 40.812 42.059 -0.466 0.000 0.901 211 L HN 0.647 nan 8.230 nan 0.000 0.446 212 H N -1.383 117.674 119.070 -0.021 0.000 2.568 212 H HA -0.024 4.532 4.556 -0.000 0.000 0.275 212 H C 1.723 177.049 175.328 -0.004 0.000 1.028 212 H CA 1.351 57.391 56.048 -0.014 0.000 1.173 212 H CB -0.580 29.184 29.762 0.003 0.000 1.335 212 H HN 0.536 nan 8.280 nan 0.000 0.614 213 T N -2.809 111.566 114.554 -0.298 0.000 2.990 213 T HA 0.150 4.500 4.350 -0.000 0.000 0.249 213 T C 1.810 176.459 174.700 -0.086 0.000 1.039 213 T CA 0.406 62.392 62.100 -0.190 0.000 1.036 213 T CB -0.266 68.462 68.868 -0.234 0.000 0.994 213 T HN 0.153 nan 8.240 nan 0.000 0.489 214 V N 0.744 120.610 119.914 -0.079 0.000 2.795 214 V HA 0.416 4.535 4.120 -0.000 0.000 0.243 214 V C 0.836 176.917 176.094 -0.022 0.000 1.069 214 V CA 0.463 62.740 62.300 -0.039 0.000 1.089 214 V CB -0.299 31.504 31.823 -0.032 0.000 0.756 214 V HN 0.341 nan 8.190 nan 0.000 0.471 215 L N 0.900 122.109 121.223 -0.022 0.000 2.313 215 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 215 L C -2.119 174.760 176.870 0.014 0.000 1.010 215 L CA -1.772 53.065 54.840 -0.004 0.000 0.814 215 L CB 1.130 43.181 42.059 -0.014 0.000 1.304 215 L HN 0.004 nan 8.230 nan 0.000 0.441 216 P HA 0.129 nan 4.420 nan 0.000 0.293 216 P C -0.209 177.101 177.300 0.017 0.000 1.298 216 P CA -0.281 62.844 63.100 0.041 0.000 0.757 216 P CB 0.786 32.527 31.700 0.069 0.000 1.262 217 E N -1.560 118.641 120.200 0.002 0.000 2.285 217 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 217 E C -0.194 176.212 176.600 -0.323 0.000 0.997 217 E CA 0.948 57.256 56.400 -0.153 0.000 0.845 217 E CB 0.034 29.636 29.700 -0.163 0.000 0.782 217 E HN 0.412 nan 8.360 nan 0.000 0.491 218 W N 0.325 121.633 121.300 0.014 0.000 2.683 218 W HA 0.389 5.049 4.660 -0.000 0.000 0.329 218 W C -0.817 175.704 176.519 0.003 0.000 1.037 218 W CA -0.681 56.668 57.345 0.007 0.000 1.232 218 W CB 1.415 30.875 29.460 0.001 0.000 1.390 218 W HN -0.350 nan 8.180 nan 0.000 0.465 219 V N 2.367 122.436 119.914 0.258 0.000 3.130 219 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 219 V C -0.775 175.397 176.094 0.130 0.000 1.158 219 V CA -1.535 60.852 62.300 0.144 0.000 1.029 219 V CB 2.149 34.016 31.823 0.073 0.000 1.057 219 V HN 0.495 nan 8.190 nan 0.000 0.436 220 R N 0.553 121.094 120.500 0.068 0.000 2.750 220 R HA 0.842 5.182 4.340 -0.000 0.000 0.281 220 R C -1.354 174.947 176.300 0.001 0.000 0.972 220 R CA -0.538 55.581 56.100 0.030 0.000 0.912 220 R CB 2.210 32.526 30.300 0.027 0.000 1.187 220 R HN 0.816 nan 8.270 nan 0.000 0.464 221 V N 0.357 120.246 119.914 -0.040 0.000 2.513 221 V HA 0.996 5.115 4.120 -0.000 0.000 0.299 221 V C -0.259 175.887 176.094 0.087 0.000 1.035 221 V CA -0.265 62.024 62.300 -0.018 0.000 0.889 221 V CB 1.422 33.135 31.823 -0.184 0.000 0.988 221 V HN 0.863 nan 8.190 nan 0.000 0.440 222 G N 3.252 112.064 108.800 0.020 0.000 2.695 222 G HA2 0.714 4.674 3.960 -0.000 0.000 0.290 222 G HA3 0.714 4.674 3.960 -0.000 0.000 0.290 222 G C -1.660 173.081 174.900 -0.264 0.000 1.410 222 G CA -1.076 43.972 45.100 -0.087 0.000 0.844 222 G HN 0.887 nan 8.290 nan 0.000 0.478 223 L N 0.607 121.609 121.223 -0.368 0.000 2.346 223 L HA 0.765 5.105 4.340 -0.000 0.000 0.276 223 L C -0.012 176.736 176.870 -0.204 0.000 1.006 223 L CA -0.873 53.742 54.840 -0.375 0.000 0.817 223 L CB 2.160 43.880 42.059 -0.565 0.000 1.272 223 L HN 0.531 nan 8.230 nan 0.000 0.421 224 S N 1.633 117.246 115.700 -0.145 0.000 2.541 224 S HA 0.911 5.381 4.470 -0.000 0.000 0.280 224 S C -1.270 173.290 174.600 -0.067 0.000 1.112 224 S CA -0.314 57.832 58.200 -0.090 0.000 0.925 224 S CB 1.890 65.051 63.200 -0.065 0.000 1.067 224 S HN 0.769 nan 8.310 nan 0.000 0.479 225 A N 2.372 125.162 122.820 -0.050 0.000 2.515 225 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 225 A C -0.536 177.036 177.584 -0.021 0.000 1.059 225 A CA -0.480 51.538 52.037 -0.031 0.000 0.698 225 A CB 1.635 20.615 19.000 -0.034 0.000 1.289 225 A HN 1.561 nan 8.150 nan 0.000 0.404 226 S N -0.147 115.546 115.700 -0.011 0.000 2.638 226 S HA 0.935 5.405 4.470 -0.000 0.000 0.274 226 S C -0.386 174.208 174.600 -0.010 0.000 1.157 226 S CA 0.064 58.259 58.200 -0.009 0.000 0.826 226 S CB 1.583 64.779 63.200 -0.006 0.000 1.139 226 S HN 2.060 nan 8.310 nan 0.000 0.474 227 T N -2.375 112.169 114.554 -0.016 0.000 2.812 227 T HA 0.937 5.287 4.350 -0.000 0.000 0.294 227 T C 0.271 174.951 174.700 -0.032 0.000 1.159 227 T CA -0.233 61.846 62.100 -0.035 0.000 1.008 227 T CB 1.150 69.991 68.868 -0.044 0.000 1.289 227 T HN 1.469 nan 8.240 nan 0.000 0.514 228 G N -0.784 107.979 108.800 -0.062 0.000 3.321 228 G HA2 0.325 4.285 3.960 -0.000 0.000 0.169 228 G HA3 0.325 4.285 3.960 -0.000 0.000 0.169 228 G C 0.337 175.191 174.900 -0.077 0.000 1.153 228 G CA -0.273 44.798 45.100 -0.048 0.000 1.007 228 G HN 0.589 nan 8.290 nan 0.000 0.668 229 Q N 0.324 120.071 119.800 -0.089 0.000 2.135 229 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 229 Q C -0.074 175.845 176.000 -0.135 0.000 0.981 229 Q CA 1.103 56.850 55.803 -0.092 0.000 0.856 229 Q CB -0.013 28.677 28.738 -0.080 0.000 0.902 229 Q HN 0.351 nan 8.270 nan 0.000 0.425 230 D N -0.342 119.922 120.400 -0.227 0.000 2.228 230 D HA 0.402 5.042 4.640 -0.000 0.000 0.247 230 D C -0.247 175.945 176.300 -0.180 0.000 0.995 230 D CA 0.065 53.920 54.000 -0.240 0.000 0.903 230 D CB 1.438 41.989 40.800 -0.415 0.000 1.205 230 D HN -0.049 nan 8.370 nan 0.000 0.459 231 K N 0.494 120.818 120.400 -0.128 0.000 2.280 231 K HA 0.776 5.096 4.320 -0.000 0.000 0.234 231 K C -0.165 176.388 176.600 -0.078 0.000 1.028 231 K CA -0.716 55.519 56.287 -0.085 0.000 0.882 231 K CB 1.313 33.782 32.500 -0.051 0.000 1.194 231 K HN 0.717 nan 8.250 nan 0.000 0.458 232 E N -0.236 119.936 120.200 -0.046 0.000 2.419 232 E HA 0.263 4.613 4.350 -0.000 0.000 0.285 232 E C -1.311 175.296 176.600 0.011 0.000 1.079 232 E CA -0.872 55.514 56.400 -0.023 0.000 0.864 232 E CB 1.002 30.662 29.700 -0.067 0.000 1.216 232 E HN 0.465 nan 8.360 nan 0.000 0.428 233 R N 1.990 122.519 120.500 0.049 0.000 2.298 233 R HA 0.316 4.656 4.340 -0.000 0.000 0.310 233 R C -0.632 175.704 176.300 0.061 0.000 1.068 233 R CA -0.275 55.858 56.100 0.055 0.000 0.957 233 R CB 0.567 30.912 30.300 0.076 0.000 1.003 233 R HN 0.478 nan 8.270 nan 0.000 0.454 234 N N 1.613 120.336 118.700 0.038 0.000 2.558 234 N HA 0.135 4.874 4.740 -0.000 0.000 0.242 234 N C -0.932 174.595 175.510 0.027 0.000 0.979 234 N CA -0.320 52.746 53.050 0.027 0.000 0.931 234 N CB 1.631 40.120 38.487 0.003 0.000 1.122 234 N HN 0.532 nan 8.380 nan 0.000 0.508 235 T N -1.266 113.313 114.554 0.042 0.000 2.876 235 T HA 0.623 4.972 4.350 -0.000 0.000 0.289 235 T C -0.493 174.248 174.700 0.068 0.000 1.014 235 T CA -0.646 61.500 62.100 0.076 0.000 0.986 235 T CB 1.549 70.506 68.868 0.149 0.000 1.021 235 T HN -0.047 nan 8.240 nan 0.000 0.458 236 V N 3.163 123.142 119.914 0.109 0.000 2.680 236 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 236 V C -0.090 176.166 176.094 0.269 0.000 1.052 236 V CA -0.841 61.517 62.300 0.096 0.000 0.908 236 V CB 1.534 33.353 31.823 -0.007 0.000 1.001 236 V HN 1.034 nan 8.190 nan 0.000 0.431 237 H N 0.846 119.916 119.070 -0.000 0.000 3.560 237 H HA 0.443 4.999 4.556 -0.000 0.000 0.243 237 H C 0.475 175.833 175.328 0.050 0.000 1.654 237 H CA -0.512 55.550 56.048 0.022 0.000 1.630 237 H CB 1.354 31.124 29.762 0.013 0.000 1.226 237 H HN 0.696 nan 8.280 nan 0.000 0.907 238 S N 0.341 116.160 115.700 0.198 0.000 2.560 238 S HA 0.001 4.471 4.470 -0.000 0.000 0.284 238 S C -0.815 173.915 174.600 0.217 0.000 1.327 238 S CA -0.484 57.813 58.200 0.161 0.000 1.055 238 S CB 0.460 63.724 63.200 0.107 0.000 0.868 238 S HN 0.477 nan 8.310 nan 0.000 0.506 239 W N 2.623 123.928 121.300 0.007 0.000 2.683 239 W HA 0.642 5.302 4.660 -0.000 0.000 0.329 239 W C -1.036 175.498 176.519 0.024 0.000 1.037 239 W CA -1.114 56.234 57.345 0.004 0.000 1.232 239 W CB 1.570 31.033 29.460 0.006 0.000 1.390 239 W HN 0.789 nan 8.180 nan 0.000 0.465 240 S N 6.760 122.495 115.700 0.060 0.000 2.557 240 S HA 0.783 5.253 4.470 -0.000 0.000 0.291 240 S C -1.922 172.629 174.600 -0.081 0.000 1.116 240 S CA -0.399 57.724 58.200 -0.129 0.000 0.992 240 S CB 0.475 63.651 63.200 -0.041 0.000 1.028 240 S HN 0.412 nan 8.310 nan 0.000 0.484 241 F N 3.558 123.301 119.950 -0.345 0.000 2.569 241 F HA 0.714 5.241 4.527 0.000 0.000 0.312 241 F C -0.595 175.124 175.800 -0.135 0.000 1.109 241 F CA -0.118 57.765 58.000 -0.195 0.000 0.919 241 F CB 2.197 41.033 39.000 -0.274 0.000 1.211 241 F HN 0.564 nan 8.300 nan 0.000 0.446 242 T N 3.344 117.469 114.554 -0.715 0.000 2.952 242 T HA 0.666 5.016 4.350 -0.000 0.000 0.305 242 T C -1.739 172.576 174.700 -0.643 0.000 1.064 242 T CA -0.388 61.455 62.100 -0.428 0.000 1.008 242 T CB 1.437 70.187 68.868 -0.197 0.000 1.078 242 T HN 0.910 nan 8.240 nan 0.000 0.459 243 S N 2.517 118.056 115.700 -0.268 0.000 2.549 243 S HA 0.818 5.288 4.470 -0.000 0.000 0.280 243 S C -1.300 173.261 174.600 -0.065 0.000 1.109 243 S CA -0.468 57.649 58.200 -0.140 0.000 0.905 243 S CB 1.738 64.993 63.200 0.093 0.000 1.081 243 S HN 0.867 nan 8.310 nan 0.000 0.477 244 S N 2.590 118.256 115.700 -0.055 0.000 2.541 244 S HA 0.722 5.192 4.470 -0.000 0.000 0.280 244 S C -1.530 172.957 174.600 -0.188 0.000 1.112 244 S CA -0.663 57.441 58.200 -0.160 0.000 0.925 244 S CB 1.542 64.721 63.200 -0.036 0.000 1.067 244 S HN 0.804 nan 8.310 nan 0.000 0.479 245 L N 2.090 123.043 121.223 -0.450 0.000 2.431 245 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 245 L C -2.296 174.241 176.870 -0.555 0.000 0.978 245 L CA -0.477 54.179 54.840 -0.306 0.000 0.822 245 L CB 1.356 43.291 42.059 -0.206 0.000 1.310 245 L HN 0.815 nan 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