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_H 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 -0.896 174.610 175.510 -0.007 0.000 1.019 133 N CA 0.004 53.051 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 -1.983 174.102 176.094 -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 4.068 123.973 119.914 -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 62.588 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 4.058 126.863 122.820 -0.024 0.000 2.539 136 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 136 A C -1.455 176.099 177.584 -0.050 0.000 1.073 136 A CA -0.608 51.412 52.037 -0.029 0.000 0.700 136 A CB 2.219 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 -0.314 175.684 176.094 -0.160 0.000 1.031 137 V CA -0.330 61.892 62.300 -0.130 0.000 0.871 137 V CB 1.560 33.326 31.823 -0.095 0.000 0.988 137 V HN 1.025 nan 8.190 nan 0.000 0.432 138 E N 4.013 124.020 120.200 -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 -0.763 55.483 56.400 -0.258 0.000 0.767 138 E CB 2.320 31.931 29.700 -0.149 0.000 1.220 138 E HN 0.352 nan 8.360 nan 0.000 0.427 139 F N 1.445 121.248 119.950 -0.245 0.000 2.403 139 F HA 0.288 4.815 4.527 -0.000 0.000 0.355 139 F C -0.285 175.488 175.800 -0.044 0.000 1.119 139 F CA -0.954 56.865 58.000 -0.301 0.000 1.007 139 F CB 1.538 40.148 39.000 -0.649 0.000 1.194 139 F HN 0.412 nan 8.300 nan 0.000 0.443 140 D N 1.686 122.076 120.400 -0.017 0.000 2.280 140 D HA 0.256 4.896 4.640 -0.000 0.000 0.236 140 D C 0.819 177.133 176.300 0.022 0.000 1.082 140 D CA -0.065 53.863 54.000 -0.120 0.000 0.834 140 D CB 1.733 42.157 40.800 -0.626 0.000 1.100 140 D HN 0.625 nan 8.370 nan 0.000 0.486 141 T N 0.906 115.489 114.554 0.048 0.000 3.034 141 T HA 0.047 4.397 4.350 -0.000 0.000 0.248 141 T C 0.652 175.386 174.700 0.057 0.000 1.040 141 T CA 0.144 62.210 62.100 -0.058 0.000 1.107 141 T CB -0.004 68.714 68.868 -0.250 0.000 0.932 141 T HN 0.312 nan 8.240 nan 0.000 0.474 142 Y N 2.315 122.602 120.300 -0.022 0.000 2.341 142 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 142 Y C -0.994 174.965 175.900 0.098 0.000 1.014 142 Y CA -2.827 55.282 58.100 0.015 0.000 1.111 142 Y CB 0.672 39.136 38.460 0.006 0.000 1.194 142 Y HN 0.011 nan 8.280 nan 0.000 0.462 143 L N 5.690 126.704 121.223 -0.349 0.000 2.305 143 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 143 L C -0.595 176.033 176.870 -0.403 0.000 1.085 143 L CA -0.034 54.664 54.840 -0.237 0.000 0.813 143 L CB 0.403 42.360 42.059 -0.171 0.000 1.157 143 L HN 0.544 nan 8.230 nan 0.000 0.436 144 N N 3.426 122.035 118.700 -0.152 0.000 2.762 144 N HA 0.268 5.008 4.740 -0.000 0.000 0.252 144 N C -2.033 173.396 175.510 -0.136 0.000 1.269 144 N CA -1.105 51.831 53.050 -0.189 0.000 0.799 144 N CB 1.335 39.814 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 0.353 177.598 177.300 -0.092 0.000 1.148 145 P CA 1.384 64.420 63.100 -0.105 0.000 0.828 145 P CB 0.372 32.005 31.700 -0.111 0.000 0.783 146 D N -1.639 118.657 120.400 -0.172 0.000 2.269 146 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 146 D C 1.295 177.587 176.300 -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 0.124 120.415 120.300 -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 0.665 39.132 38.460 0.011 0.000 1.090 147 Y HN 0.240 nan 8.280 nan 0.000 0.526 148 G N -0.760 108.102 108.800 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 -0.148 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 3.556 123.960 120.400 0.008 0.000 2.586 149 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 149 D C -1.064 175.138 176.300 -0.163 0.000 1.132 149 D CA 0.059 53.989 54.000 -0.117 0.000 0.860 149 D CB 1.155 41.962 40.800 0.012 0.000 1.159 149 D HN 0.350 nan 8.370 nan 0.000 0.490 150 P HA -0.009 nan 4.420 nan 0.000 0.275 150 P C 0.056 177.382 177.300 0.043 0.000 1.270 150 P CA -0.473 62.611 63.100 -0.026 0.000 0.791 150 P CB 0.509 32.330 31.700 0.201 0.000 1.089 151 N N 0.760 119.462 118.700 0.004 0.000 3.245 151 N HA 0.074 4.814 4.740 -0.000 0.000 0.296 151 N C -0.653 174.939 175.510 0.138 0.000 1.254 151 N CA -0.259 52.783 53.050 -0.013 0.000 1.190 151 N CB -0.944 37.467 38.487 -0.127 0.000 1.460 151 N HN 0.401 nan 8.380 nan 0.000 0.538 152 Y N -3.073 117.216 120.300 -0.019 0.000 2.673 152 Y HA 0.303 4.853 4.550 -0.000 0.000 0.357 152 Y C -1.119 174.890 175.900 0.182 0.000 1.211 152 Y CA -2.392 55.739 58.100 0.052 0.000 1.307 152 Y CB -0.704 37.783 38.460 0.044 0.000 1.384 152 Y HN -0.092 nan 8.280 nan 0.000 0.499 153 I N 6.371 127.068 120.570 0.211 0.000 2.828 153 I HA 0.142 4.311 4.170 -0.000 0.000 0.292 153 I C 0.719 176.919 176.117 0.139 0.000 1.206 153 I CA 1.072 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 0.714 nan 8.210 nan 0.000 0.556 154 H N 6.303 125.408 119.070 0.058 0.000 2.946 154 H HA 0.760 5.316 4.556 -0.000 0.000 0.365 154 H C -0.814 174.579 175.328 0.108 0.000 1.197 154 H CA -1.373 54.669 56.048 -0.009 0.000 1.131 154 H CB 1.336 30.970 29.762 -0.214 0.000 1.849 154 H HN 0.496 nan 8.280 nan 0.000 0.555 155 I N -0.707 119.824 120.570 -0.064 0.000 2.474 155 I HA 0.832 5.002 4.170 -0.000 0.000 0.294 155 I C -0.286 175.678 176.117 -0.255 0.000 1.005 155 I CA -0.903 60.155 61.300 -0.403 0.000 1.113 155 I CB 2.175 39.806 38.000 -0.614 0.000 1.289 155 I HN 0.742 nan 8.210 nan 0.000 0.436 156 G N 5.720 114.338 108.800 -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 -1.332 173.455 174.900 -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 1.361 121.836 120.570 -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 -0.732 60.482 61.300 -0.145 0.000 1.188 157 I CB 1.988 39.911 38.000 -0.129 0.000 1.342 157 I HN 0.256 nan 8.210 nan 0.000 0.457 158 D N 6.126 126.459 120.400 -0.113 0.000 2.498 158 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 158 D C -0.752 175.511 176.300 -0.061 0.000 1.070 158 D CA -0.242 53.699 54.000 -0.098 0.000 0.842 158 D CB 2.804 43.560 40.800 -0.073 0.000 1.361 158 D HN 0.006 nan 8.370 nan 0.000 0.484 159 V N 2.719 122.600 119.914 -0.055 0.000 2.357 159 V HA 0.284 4.403 4.120 -0.000 0.000 0.281 159 V C 0.576 176.662 176.094 -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 32.211 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 1.223 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 -1.098 114.580 115.700 -0.036 0.000 2.543 161 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 161 S C 0.167 174.734 174.600 -0.055 0.000 1.149 161 S CA -0.731 57.442 58.200 -0.045 0.000 0.866 161 S CB 1.392 64.571 63.200 -0.034 0.000 1.111 161 S HN 0.206 nan 8.310 nan 0.000 0.457 162 I N 2.750 123.276 120.570 -0.073 0.000 2.850 162 I HA 0.219 4.389 4.170 -0.000 0.000 0.266 162 I C 1.037 177.131 176.117 -0.037 0.000 1.257 162 I CA 1.013 62.266 61.300 -0.078 0.000 1.465 162 I CB -0.331 37.574 38.000 -0.158 0.000 1.091 162 I HN 0.533 nan 8.210 nan 0.000 0.467 163 R N 1.182 121.664 120.500 -0.031 0.000 2.612 163 R HA 0.236 4.575 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 56.136 56.100 -0.011 0.000 1.171 163 R CB -0.733 29.563 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 -0.059 4.411 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 -0.087 58.068 58.200 -0.076 0.000 1.061 164 S CB 0.735 63.916 63.200 -0.033 0.000 0.812 164 S HN 0.454 nan 8.310 nan 0.000 0.500 165 K N 1.320 121.576 120.400 -0.239 0.000 2.116 165 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 165 K C 0.476 176.899 176.600 -0.296 0.000 1.052 165 K CA 0.596 56.683 56.287 -0.333 0.000 0.952 165 K CB 0.075 32.150 32.500 -0.708 0.000 0.729 165 K HN 0.635 nan 8.250 nan 0.000 0.446 166 V N -3.641 116.095 119.914 -0.296 0.000 3.049 166 V HA 0.684 4.803 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 -0.876 61.334 62.300 -0.150 0.000 0.990 166 V CB 1.951 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 1.240 115.773 114.554 -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 3.018 125.826 122.820 -0.021 0.000 2.475 168 A HA 0.741 5.061 4.320 -0.000 0.000 0.301 168 A C -0.633 176.904 177.584 -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 1.320 121.647 120.400 -0.121 0.000 2.436 169 K HA 0.144 4.464 4.320 -0.000 0.000 0.282 169 K C -1.094 175.572 176.600 0.109 0.000 1.044 169 K CA 0.130 56.310 56.287 -0.179 0.000 1.028 169 K CB 0.320 32.813 32.500 -0.012 0.000 0.919 169 K HN 0.629 nan 8.250 nan 0.000 0.474 170 W N 5.888 127.157 121.300 -0.053 0.000 2.417 170 W HA 0.250 4.910 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 -1.088 56.301 57.345 0.073 0.000 1.221 170 W CB 1.081 30.592 29.460 0.086 0.000 1.309 170 W HN 0.532 nan 8.180 nan 0.000 0.453 171 D N 6.274 126.658 120.400 -0.026 0.000 2.619 171 D HA -0.024 4.615 4.640 -0.000 0.000 0.224 171 D C 0.140 176.160 176.300 -0.466 0.000 1.133 171 D CA -0.086 53.801 54.000 -0.189 0.000 1.017 171 D CB -0.337 40.452 40.800 -0.018 0.000 1.077 171 D HN 0.510 nan 8.370 nan 0.000 0.503 172 W N 1.958 122.592 121.300 -1.110 0.000 2.317 172 W HA -0.049 4.611 4.660 -0.000 0.000 0.350 172 W C -0.079 176.085 176.519 -0.591 0.000 1.258 172 W CA 0.274 57.008 57.345 -1.019 0.000 1.336 172 W CB 0.451 29.311 29.460 -1.001 0.000 1.201 172 W HN 0.174 nan 8.180 nan 0.000 0.599 173 Q N 4.188 122.896 119.800 -1.821 0.000 2.406 173 Q HA 0.091 4.431 4.340 -0.000 0.000 0.244 173 Q C -0.955 174.043 176.000 -1.670 0.000 0.884 173 Q CA -0.787 53.969 55.803 -1.744 0.000 0.813 173 Q CB 0.677 28.467 28.738 -1.580 0.000 1.368 173 Q HN 0.593 nan 8.270 nan 0.000 0.439 174 N N 1.462 119.043 118.700 -1.864 0.000 2.412 174 N HA 0.163 4.903 4.740 -0.000 0.000 0.254 174 N C 1.136 176.455 175.510 -0.317 0.000 1.232 174 N CA 2.495 55.102 53.050 -0.738 0.000 0.880 174 N CB 0.544 38.834 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 0.856 45.943 45.100 -0.022 0.000 0.680 175 G HN 0.923 nan 8.290 nan 0.000 0.512 176 K N 0.861 121.245 120.400 -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 0.246 56.592 56.287 0.098 0.000 0.899 176 K CB 0.167 32.715 32.500 0.080 0.000 1.085 176 K HN 1.691 nan 8.250 nan 0.000 0.498 177 I N -2.780 117.899 120.570 0.180 0.000 2.603 177 I HA 0.806 4.976 4.170 -0.000 0.000 0.300 177 I C -0.029 175.950 176.117 -0.229 0.000 1.017 177 I CA -1.170 60.107 61.300 -0.038 0.000 1.098 177 I CB 2.291 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 3.601 126.153 122.820 -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 -0.471 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 -0.359 174.013 174.700 -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 3.215 125.871 122.820 -0.274 0.000 2.393 180 A HA 0.743 5.063 4.320 -0.000 0.000 0.306 180 A C -1.058 176.608 177.584 0.138 0.000 1.050 180 A CA -0.772 51.217 52.037 -0.079 0.000 0.724 180 A CB 1.062 20.008 19.000 -0.090 0.000 1.248 180 A HN 0.981 nan 8.150 nan 0.000 0.424 181 H N 1.311 120.354 119.070 -0.046 0.000 2.538 181 H HA 0.622 5.178 4.556 -0.000 0.000 0.353 181 H C -1.172 174.186 175.328 0.051 0.000 1.109 181 H CA -0.585 55.477 56.048 0.024 0.000 1.192 181 H CB 2.016 31.805 29.762 0.045 0.000 1.555 181 H HN 0.508 nan 8.280 nan 0.000 0.518 182 I N 1.985 122.672 120.570 0.196 0.000 2.533 182 I HA 0.254 4.423 4.170 -0.000 0.000 0.290 182 I C -0.550 175.654 176.117 0.145 0.000 1.056 182 I CA -0.423 60.971 61.300 0.155 0.000 1.057 182 I CB 2.070 40.162 38.000 0.154 0.000 1.240 182 I HN 0.463 nan 8.210 nan 0.000 0.423 183 S N 4.533 120.316 115.700 0.138 0.000 2.541 183 S HA 0.624 5.094 4.470 -0.000 0.000 0.280 183 S C -1.493 173.215 174.600 0.180 0.000 1.112 183 S CA -0.695 57.581 58.200 0.127 0.000 0.925 183 S CB 2.249 65.501 63.200 0.087 0.000 1.067 183 S HN 0.520 nan 8.310 nan 0.000 0.479 184 Y N 1.942 122.265 120.300 0.039 0.000 2.545 184 Y HA 0.685 5.235 4.550 -0.000 0.000 0.348 184 Y C -1.191 174.732 175.900 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 40.159 38.460 0.061 0.000 1.271 184 Y HN 0.689 nan 8.280 nan 0.000 0.467 185 N N 2.192 120.219 118.700 -1.122 0.000 2.519 185 N HA 0.077 4.816 4.740 -0.000 0.000 0.291 185 N C -0.104 174.834 175.510 -0.953 0.000 1.107 185 N CA 0.439 53.047 53.050 -0.738 0.000 0.904 185 N CB 1.982 40.268 38.487 -0.334 0.000 1.500 185 N HN 0.785 nan 8.380 nan 0.000 0.510 186 S N 1.688 117.069 115.700 -0.531 0.000 2.469 186 S HA -0.079 4.390 4.470 -0.000 0.000 0.238 186 S C 1.496 176.044 174.600 -0.086 0.000 0.998 186 S CA 1.045 59.170 58.200 -0.126 0.000 0.957 186 S CB 0.005 63.265 63.200 0.101 0.000 0.764 186 S HN 0.282 nan 8.310 nan 0.000 0.514 187 V N 2.119 121.952 119.914 -0.133 0.000 2.492 187 V HA 0.018 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 1.496 63.745 62.300 -0.085 0.000 1.057 187 V CB -0.387 31.388 31.823 -0.080 0.000 0.711 187 V HN 0.766 nan 8.190 nan 0.000 0.468 188 S N -0.502 115.117 115.700 -0.135 0.000 2.660 188 S HA -0.019 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 -0.682 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 -0.230 4.089 4.320 -0.000 0.000 0.261 189 K C 0.043 176.609 176.600 -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 31.240 32.500 -0.023 0.000 1.388 189 K HN 0.595 nan 8.250 nan 0.000 0.472 190 R N 0.794 121.226 120.500 -0.112 0.000 2.686 190 R HA 0.584 4.924 4.340 -0.000 0.000 0.286 190 R C -1.522 174.815 176.300 0.062 0.000 0.969 190 R CA -0.825 55.259 56.100 -0.026 0.000 0.898 190 R CB 1.327 31.603 30.300 -0.041 0.000 1.183 190 R HN 0.218 nan 8.270 nan 0.000 0.456 191 L N 3.346 124.671 121.223 0.169 0.000 2.362 191 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 191 L C -1.337 175.625 176.870 0.153 0.000 0.998 191 L CA -0.311 54.680 54.840 0.252 0.000 0.820 191 L CB 1.866 44.103 42.059 0.297 0.000 1.270 191 L HN 0.992 nan 8.230 nan 0.000 0.415 192 S N 3.523 119.297 115.700 0.124 0.000 2.548 192 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 192 S C -1.071 173.573 174.600 0.074 0.000 1.098 192 S CA -0.729 57.521 58.200 0.084 0.000 0.930 192 S CB 2.169 65.406 63.200 0.060 0.000 1.070 192 S HN 0.345 nan 8.310 nan 0.000 0.480 193 V N 1.199 121.138 119.914 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 61.870 62.300 0.023 0.000 0.921 193 V CB 1.974 33.767 31.823 -0.051 0.000 1.009 193 V HN 1.107 nan 8.190 nan 0.000 0.426 194 T N 1.881 116.443 114.554 0.014 0.000 2.971 194 T HA 0.630 4.980 4.350 -0.000 0.000 0.304 194 T C -1.266 173.417 174.700 -0.029 0.000 1.038 194 T CA -0.299 61.799 62.100 -0.002 0.000 1.007 194 T CB 1.589 70.440 68.868 -0.028 0.000 1.055 194 T HN 0.888 nan 8.240 nan 0.000 0.451 195 S N 3.983 119.673 115.700 -0.015 0.000 2.614 195 S HA 0.766 5.235 4.470 -0.000 0.000 0.288 195 S C -1.285 173.318 174.600 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 2.139 122.468 120.300 0.049 0.000 2.753 196 Y HA 0.729 5.279 4.550 -0.000 0.000 0.324 196 Y C -0.471 175.457 175.900 0.048 0.000 1.147 196 Y CA -1.235 56.926 58.100 0.103 0.000 1.173 196 Y CB 0.565 39.070 38.460 0.075 0.000 1.361 196 Y HN 0.533 nan 8.280 nan 0.000 0.545 197 Y N 0.468 120.992 120.300 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 -0.503 57.736 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 0.008 123.051 122.820 0.372 0.000 1.758 198 A HA 0.189 4.509 4.320 -0.000 0.000 0.226 198 A C 1.317 178.988 177.584 0.146 0.000 1.327 198 A CA 1.293 53.454 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 1.507 nan 8.150 nan 0.000 0.234 199 G N -0.123 108.730 108.800 0.088 0.000 2.307 199 G HA2 0.182 4.141 3.960 -0.000 0.000 0.210 199 G HA3 0.182 4.141 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 -0.081 115.685 115.700 0.109 0.000 2.768 200 S HA 0.770 5.239 4.470 -0.000 0.000 0.300 200 S C -0.039 174.635 174.600 0.123 0.000 1.122 200 S CA -0.418 57.844 58.200 0.105 0.000 0.995 200 S CB 2.148 65.418 63.200 0.117 0.000 1.195 200 S HN 0.424 nan 8.310 nan 0.000 0.547 201 K N 1.733 122.204 120.400 0.118 0.000 2.237 201 K HA 0.414 4.734 4.320 -0.000 0.000 0.270 201 K C -2.070 174.643 176.600 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 0.236 nan 4.420 nan 0.000 0.282 202 P C -1.593 175.827 177.300 0.200 0.000 1.287 202 P CA -0.602 62.642 63.100 0.240 0.000 0.792 202 P CB 0.982 32.817 31.700 0.225 0.000 1.163 203 A N 0.105 123.040 122.820 0.192 0.000 2.371 203 A HA 0.689 5.008 4.320 -0.000 0.000 0.311 203 A C -0.313 177.321 177.584 0.083 0.000 1.068 203 A CA -0.412 51.719 52.037 0.158 0.000 0.744 203 A CB 1.028 20.166 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 -0.625 61.495 62.100 0.035 0.000 0.982 204 T CB 1.309 70.201 68.868 0.041 0.000 1.018 204 T HN 1.244 nan 8.240 nan 0.000 0.451 205 L N 1.586 122.813 121.223 0.006 0.000 2.464 205 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 205 L C -1.102 175.790 176.870 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 0.914 nan 8.230 nan 0.000 0.405 206 S N 3.413 119.154 115.700 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 1.621 121.939 120.300 0.029 0.000 2.433 207 Y HA 0.440 4.990 4.550 -0.000 0.000 0.337 207 Y C -1.550 174.380 175.900 0.050 0.000 1.026 207 Y CA -1.272 56.847 58.100 0.031 0.000 1.037 207 Y CB 1.144 39.618 38.460 0.023 0.000 1.245 207 Y HN 0.563 nan 8.280 nan 0.000 0.443 208 D N 6.417 126.512 120.400 -0.508 0.000 2.317 208 D HA 0.536 5.176 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 0.626 54.391 54.000 -0.392 0.000 0.866 208 D CB 0.676 41.321 40.800 -0.258 0.000 1.127 208 D HN 0.470 nan 8.370 nan 0.000 0.467 209 I N 0.338 120.792 120.570 -0.193 0.000 3.191 209 I HA 0.336 4.506 4.170 -0.000 0.000 0.313 209 I C -0.170 175.992 176.117 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 2.694 122.902 120.200 0.012 0.000 3.568 210 E HA 0.317 4.667 4.350 -0.000 0.000 0.213 210 E C 0.798 177.327 176.600 -0.119 0.000 1.197 210 E CA -0.170 56.240 56.400 0.016 0.000 1.126 210 E CB 0.991 30.601 29.700 -0.151 0.000 1.285 210 E HN 0.544 nan 8.360 nan 0.000 0.418 211 L N 1.461 122.674 121.223 -0.017 0.000 2.195 211 L HA -0.335 4.005 4.340 -0.000 0.000 0.225 211 L C 2.404 179.221 176.870 -0.088 0.000 1.096 211 L CA 1.789 56.537 54.840 -0.154 0.000 0.814 211 L CB -0.967 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 -1.380 117.677 119.070 -0.021 0.000 2.568 212 H HA -0.024 4.531 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 1.353 57.392 56.048 -0.014 0.000 1.173 212 H CB -0.581 29.183 29.762 0.003 0.000 1.335 212 H HN 0.536 nan 8.280 nan 0.000 0.614 213 T N -2.811 111.565 114.554 -0.298 0.000 2.990 213 T HA 0.151 4.501 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 -0.265 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 0.744 120.611 119.914 -0.079 0.000 2.795 214 V HA 0.415 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 -2.119 174.759 176.870 0.014 0.000 1.010 215 L CA -1.771 53.066 54.840 -0.004 0.000 0.814 215 L CB 1.126 43.176 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 -0.282 62.843 63.100 0.041 0.000 0.757 216 P CB 0.787 32.528 31.700 0.069 0.000 1.262 217 E N -1.562 118.640 120.200 0.002 0.000 2.285 217 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 217 E C -0.196 176.210 176.600 -0.323 0.000 0.997 217 E CA 0.946 57.254 56.400 -0.154 0.000 0.845 217 E CB 0.034 29.637 29.700 -0.163 0.000 0.782 217 E HN 0.412 nan 8.360 nan 0.000 0.491 218 W N 0.326 121.634 121.300 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 -0.680 56.669 57.345 0.007 0.000 1.232 218 W CB 1.414 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 2.369 122.439 119.914 0.259 0.000 3.130 219 V HA 0.628 4.747 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 2.150 34.017 31.823 0.073 0.000 1.057 219 V HN 0.494 nan 8.190 nan 0.000 0.436 220 R N 0.551 121.092 120.500 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 -0.537 55.581 56.100 0.030 0.000 0.912 220 R CB 2.209 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 0.357 120.247 119.914 -0.041 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 0.086 0.000 1.035 221 V CA -0.265 62.024 62.300 -0.018 0.000 0.889 221 V CB 1.423 33.135 31.823 -0.185 0.000 0.988 221 V HN 0.863 nan 8.190 nan 0.000 0.440 222 G N 3.251 112.063 108.800 0.021 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 -1.660 173.082 174.900 -0.264 0.000 1.410 222 G CA -1.076 43.972 45.100 -0.087 0.000 0.844 222 G HN 0.888 nan 8.290 nan 0.000 0.478 223 L N 0.607 121.610 121.223 -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 -0.872 53.743 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 -1.271 173.289 174.600 -0.067 0.000 1.112 224 S CA -0.314 57.832 58.200 -0.090 0.000 0.925 224 S CB 1.891 65.052 63.200 -0.065 0.000 1.067 224 S HN 0.769 nan 8.310 nan 0.000 0.479 225 A N 2.370 125.160 122.820 -0.050 0.000 2.515 225 A HA 0.925 5.245 4.320 -0.000 0.000 0.298 225 A C -0.536 177.035 177.584 -0.021 0.000 1.059 225 A CA -0.480 51.538 52.037 -0.031 0.000 0.698 225 A CB 1.634 20.614 19.000 -0.034 0.000 1.289 225 A HN 1.561 nan 8.150 nan 0.000 0.404 226 S N -0.145 115.548 115.700 -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 58.258 58.200 -0.009 0.000 0.826 226 S CB 1.584 64.780 63.200 -0.006 0.000 1.139 226 S HN 2.060 nan 8.310 nan 0.000 0.474 227 T N -2.376 112.168 114.554 -0.016 0.000 2.812 227 T HA 0.937 5.287 4.350 -0.000 0.000 0.294 227 T C 0.270 174.951 174.700 -0.032 0.000 1.159 227 T CA -0.233 61.846 62.100 -0.035 0.000 1.008 227 T CB 1.151 69.992 68.868 -0.044 0.000 1.289 227 T HN 1.468 nan 8.240 nan 0.000 0.514 228 G N -0.782 107.981 108.800 -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 0.338 175.192 174.900 -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 0.324 120.070 119.800 -0.089 0.000 2.135 229 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 229 Q C -0.073 175.846 176.000 -0.135 0.000 0.981 229 Q CA 1.103 56.851 55.803 -0.092 0.000 0.856 229 Q CB -0.014 28.676 28.738 -0.080 0.000 0.902 229 Q HN 0.352 nan 8.270 nan 0.000 0.425 230 D N -0.343 119.921 120.400 -0.227 0.000 2.228 230 D HA 0.403 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 53.921 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 0.492 120.816 120.400 -0.128 0.000 2.280 231 K HA 0.776 5.095 4.320 -0.000 0.000 0.234 231 K C -0.166 176.387 176.600 -0.078 0.000 1.028 231 K CA -0.717 55.519 56.287 -0.085 0.000 0.882 231 K CB 1.315 33.784 32.500 -0.051 0.000 1.194 231 K HN 0.717 nan 8.250 nan 0.000 0.458 232 E N -0.234 119.939 120.200 -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 1.991 122.521 120.500 0.049 0.000 2.298 233 R HA 0.316 4.656 4.340 -0.000 0.000 0.310 233 R C -0.632 175.705 176.300 0.061 0.000 1.068 233 R CA -0.276 55.858 56.100 0.055 0.000 0.957 233 R CB 0.567 30.913 30.300 0.076 0.000 1.003 233 R HN 0.478 nan 8.270 nan 0.000 0.454 234 N N 1.611 120.334 118.700 0.039 0.000 2.558 234 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 234 N C -0.933 174.593 175.510 0.027 0.000 0.979 234 N CA -0.320 52.746 53.050 0.027 0.000 0.931 234 N CB 1.632 40.121 38.487 0.003 0.000 1.122 234 N HN 0.532 nan 8.380 nan 0.000 0.508 235 T N -1.266 113.314 114.554 0.042 0.000 2.876 235 T HA 0.622 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 1.547 70.505 68.868 0.149 0.000 1.021 235 T HN -0.047 nan 8.240 nan 0.000 0.458 236 V N 3.169 123.148 119.914 0.109 0.000 2.680 236 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 236 V C -0.088 176.168 176.094 0.269 0.000 1.052 236 V CA -0.840 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 1.033 nan 8.190 nan 0.000 0.431 237 H N 0.843 119.913 119.070 -0.000 0.000 3.560 237 H HA 0.443 4.999 4.556 -0.000 0.000 0.243 237 H C 0.474 175.832 175.328 0.050 0.000 1.654 237 H CA -0.513 55.549 56.048 0.022 0.000 1.630 237 H CB 1.356 31.126 29.762 0.013 0.000 1.226 237 H HN 0.696 nan 8.280 nan 0.000 0.907 238 S N 0.339 116.158 115.700 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 0.462 63.727 63.200 0.107 0.000 0.868 238 S HN 0.477 nan 8.310 nan 0.000 0.506 239 W N 2.617 123.922 121.300 0.007 0.000 2.683 239 W HA 0.642 5.302 4.660 -0.000 0.000 0.329 239 W C -1.038 175.496 176.519 0.024 0.000 1.037 239 W CA -1.113 56.234 57.345 0.004 0.000 1.232 239 W CB 1.568 31.032 29.460 0.006 0.000 1.390 239 W HN 0.789 nan 8.180 nan 0.000 0.465 240 S N 6.761 122.497 115.700 0.060 0.000 2.557 240 S HA 0.783 5.253 4.470 -0.000 0.000 0.291 240 S C -1.923 172.629 174.600 -0.080 0.000 1.116 240 S CA -0.399 57.724 58.200 -0.129 0.000 0.992 240 S CB 0.475 63.650 63.200 -0.041 0.000 1.028 240 S HN 0.413 nan 8.310 nan 0.000 0.484 241 F N 3.563 123.306 119.950 -0.345 0.000 2.569 241 F HA 0.714 5.241 4.527 -0.000 0.000 0.312 241 F C -0.594 175.125 175.800 -0.135 0.000 1.109 241 F CA -0.118 57.764 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 3.349 117.473 114.554 -0.716 0.000 2.952 242 T HA 0.666 5.016 4.350 -0.000 0.000 0.305 242 T C -1.737 172.577 174.700 -0.643 0.000 1.064 242 T CA -0.388 61.455 62.100 -0.429 0.000 1.008 242 T CB 1.437 70.187 68.868 -0.197 0.000 1.078 242 T HN 0.909 nan 8.240 nan 0.000 0.459 243 S N 2.518 118.057 115.700 -0.268 0.000 2.549 243 S HA 0.818 5.288 4.470 -0.000 0.000 0.280 243 S C -1.299 173.262 174.600 -0.065 0.000 1.109 243 S CA -0.467 57.649 58.200 -0.139 0.000 0.905 243 S CB 1.737 64.993 63.200 0.094 0.000 1.081 243 S HN 0.867 nan 8.310 nan 0.000 0.477 244 S N 2.586 118.253 115.700 -0.055 0.000 2.541 244 S HA 0.722 5.192 4.470 -0.000 0.000 0.280 244 S C -1.531 172.956 174.600 -0.188 0.000 1.112 244 S CA -0.663 57.441 58.200 -0.160 0.000 0.925 244 S CB 1.543 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 2.086 123.039 121.223 -0.450 0.000 2.431 245 L HA 0.783 5.123 4.340 -0.000 0.000 0.266 245 L C -2.297 174.241 176.870 -0.555 0.000 0.978 245 L CA -0.476 54.180 54.840 -0.306 0.000 0.822 245 L CB 1.355 43.290 42.059 -0.206 0.000 1.310 245 L HN 0.815 nan 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