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 3mkw_1_B DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK TSSAS 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 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P C 0.000 177.329 177.300 0.048 0.000 1.155 157 P CA 0.000 63.120 63.100 0.034 0.000 0.800 157 P CB 0.000 31.719 31.700 0.032 0.000 0.726 158 T N 0.171 114.739 114.554 0.023 0.000 2.937 158 T HA 0.364 4.714 4.350 0.000 0.000 0.316 158 T C 0.734 175.425 174.700 -0.014 0.000 1.079 158 T CA 0.203 62.311 62.100 0.013 0.000 1.131 158 T CB 0.267 69.121 68.868 -0.022 0.000 1.000 158 T HN 0.581 nan 8.240 nan 0.000 0.549 159 S N 2.083 117.764 115.700 -0.032 0.000 2.585 159 S HA 0.477 4.947 4.470 0.000 0.000 0.273 159 S C 1.771 176.322 174.600 -0.082 0.000 1.339 159 S CA -0.580 57.571 58.200 -0.082 0.000 1.028 159 S CB 0.650 63.758 63.200 -0.152 0.000 0.906 159 S HN 1.185 nan 8.310 nan 0.000 0.528 160 A N 1.829 124.597 122.820 -0.086 0.000 1.892 160 A HA -0.128 4.192 4.320 0.000 0.000 0.218 160 A C 1.911 179.442 177.584 -0.088 0.000 1.188 160 A CA 1.972 53.953 52.037 -0.093 0.000 0.631 160 A CB -1.635 17.321 19.000 -0.074 0.000 0.822 160 A HN 1.079 nan 8.150 nan 0.000 0.447 161 Y N 0.850 121.051 120.300 -0.164 0.000 2.114 161 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 161 Y C 2.315 178.134 175.900 -0.135 0.000 1.165 161 Y CA 2.409 60.426 58.100 -0.139 0.000 1.148 161 Y CB -0.374 38.004 38.460 -0.136 0.000 0.972 161 Y HN 0.535 nan 8.280 nan 0.000 0.504 162 E N -0.392 119.776 120.200 -0.054 0.000 2.017 162 E HA -0.251 4.099 4.350 0.000 0.000 0.193 162 E C 2.282 178.733 176.600 -0.250 0.000 0.997 162 E CA 1.542 57.869 56.400 -0.122 0.000 0.804 162 E CB -0.248 29.422 29.700 -0.051 0.000 0.757 162 E HN 0.443 nan 8.360 nan 0.000 0.448 163 R N 0.163 120.483 120.500 -0.301 0.000 2.133 163 R HA -0.190 4.150 4.340 0.000 0.000 0.245 163 R C 2.564 178.451 176.300 -0.687 0.000 1.137 163 R CA 1.407 57.171 56.100 -0.559 0.000 0.947 163 R CB -0.883 29.046 30.300 -0.618 0.000 0.865 163 R HN 0.277 nan 8.270 nan 0.000 0.437 164 G N 1.075 109.593 108.800 -0.470 0.000 2.469 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 164 G C 1.279 176.029 174.900 -0.249 0.000 1.150 164 G CA 0.710 45.624 45.100 -0.310 0.000 0.763 164 G HN 0.345 nan 8.290 nan 0.000 0.561 165 Q N -0.127 119.486 119.800 -0.312 0.000 2.061 165 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 165 Q C 2.587 178.519 176.000 -0.113 0.000 0.984 165 Q CA 1.340 57.010 55.803 -0.221 0.000 0.846 165 Q CB -0.349 28.255 28.738 -0.224 0.000 0.902 165 Q HN 0.559 nan 8.270 nan 0.000 0.421 166 R N 0.353 120.778 120.500 -0.125 0.000 2.070 166 R HA -0.156 4.184 4.340 0.000 0.000 0.232 166 R C 2.283 178.642 176.300 0.097 0.000 1.138 166 R CA 1.387 57.470 56.100 -0.028 0.000 0.936 166 R CB -0.453 29.815 30.300 -0.055 0.000 0.839 166 R HN 0.330 nan 8.270 nan 0.000 0.429 167 Y N 0.394 120.656 120.300 -0.064 0.000 2.102 167 Y HA -0.355 4.195 4.550 0.000 0.000 0.280 167 Y C 2.626 178.492 175.900 -0.057 0.000 1.178 167 Y CA 0.487 58.544 58.100 -0.072 0.000 1.146 167 Y CB -0.356 38.053 38.460 -0.085 0.000 0.968 167 Y HN 0.387 nan 8.280 nan 0.000 0.504 168 A N 0.639 123.523 122.820 0.107 0.000 1.859 168 A HA -0.323 3.997 4.320 0.000 0.000 0.217 168 A C 2.424 180.036 177.584 0.047 0.000 1.198 168 A CA 2.815 54.878 52.037 0.043 0.000 0.629 168 A CB -1.357 17.636 19.000 -0.012 0.000 0.830 168 A HN 0.562 nan 8.150 nan 0.000 0.446 169 S N -0.002 115.724 115.700 0.043 0.000 2.353 169 S HA -0.240 4.230 4.470 0.000 0.000 0.222 169 S C 1.972 176.626 174.600 0.089 0.000 1.035 169 S CA 1.405 59.636 58.200 0.051 0.000 1.025 169 S CB -0.662 62.562 63.200 0.039 0.000 0.902 169 S HN 0.591 nan 8.310 nan 0.000 0.440 170 R N 0.655 121.227 120.500 0.120 0.000 2.211 170 R HA 0.043 4.383 4.340 0.000 0.000 0.240 170 R C 2.274 178.724 176.300 0.251 0.000 1.144 170 R CA 1.282 57.504 56.100 0.203 0.000 0.992 170 R CB -0.597 29.815 30.300 0.187 0.000 0.869 170 R HN 0.459 nan 8.270 nan 0.000 0.462 171 L N 0.166 121.467 121.223 0.130 0.000 2.062 171 L HA -0.148 4.192 4.340 0.000 0.000 0.202 171 L C 2.706 179.644 176.870 0.113 0.000 1.079 171 L CA 1.140 56.046 54.840 0.111 0.000 0.755 171 L CB -0.490 41.592 42.059 0.038 0.000 0.913 171 L HN 0.241 nan 8.230 nan 0.000 0.445 172 Q N 0.072 119.916 119.800 0.073 0.000 2.173 172 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 172 Q C 1.372 177.404 176.000 0.053 0.000 0.989 172 Q CA 2.304 58.139 55.803 0.053 0.000 0.872 172 Q CB 0.134 28.894 28.738 0.037 0.000 0.909 172 Q HN 0.676 nan 8.270 nan 0.000 0.420 173 N N -1.349 117.391 118.700 0.065 0.000 2.831 173 N HA -0.106 4.634 4.740 0.000 0.000 0.233 173 N C 1.367 176.891 175.510 0.025 0.000 1.031 173 N CA 0.288 53.361 53.050 0.038 0.000 1.198 173 N CB -0.911 37.591 38.487 0.024 0.000 1.595 173 N HN 0.097 nan 8.380 nan 0.000 0.588 174 E N 0.010 120.230 120.200 0.034 0.000 2.370 174 E HA -0.164 4.186 4.350 0.000 0.000 0.205 174 E C -0.288 176.065 176.600 -0.412 0.000 1.037 174 E CA 1.312 57.648 56.400 -0.107 0.000 0.845 174 E CB -0.106 29.630 29.700 0.060 0.000 0.753 174 E HN 0.403 nan 8.360 nan 0.000 0.507 175 F N -1.838 118.106 119.950 -0.010 0.000 2.856 175 F HA 0.400 4.927 4.527 0.000 0.000 0.333 175 F C 0.422 176.213 175.800 -0.014 0.000 1.200 175 F CA 0.089 58.080 58.000 -0.015 0.000 1.128 175 F CB 0.697 39.683 39.000 -0.024 0.000 1.172 175 F HN -0.029 nan 8.300 nan 0.000 0.511 176 A N 0.193 123.072 122.820 0.099 0.000 2.771 176 A HA 0.030 4.350 4.320 0.000 0.000 0.294 176 A C 1.809 179.436 177.584 0.071 0.000 1.500 176 A CA 1.321 53.395 52.037 0.062 0.000 0.829 176 A CB -1.949 17.072 19.000 0.035 0.000 0.998 176 A HN 1.808 nan 8.150 nan 0.000 0.526 177 G N -1.424 107.430 108.800 0.089 0.000 2.198 177 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 177 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 177 G C -0.093 174.832 174.900 0.042 0.000 1.025 177 G CA 0.666 45.799 45.100 0.055 0.000 0.769 177 G HN 1.641 nan 8.290 nan 0.000 0.507 178 N N 0.446 119.188 118.700 0.070 0.000 2.645 178 N HA 0.349 5.089 4.740 0.000 0.000 0.233 178 N C 1.796 177.291 175.510 -0.026 0.000 1.058 178 N CA -0.394 52.680 53.050 0.040 0.000 0.942 178 N CB 0.140 38.676 38.487 0.082 0.000 1.210 178 N HN 0.290 nan 8.380 nan 0.000 0.512 179 I N 1.277 121.815 120.570 -0.054 0.000 2.113 179 I HA -0.384 3.787 4.170 0.000 0.000 0.242 179 I C 2.003 178.034 176.117 -0.143 0.000 1.064 179 I CA 1.163 62.396 61.300 -0.111 0.000 1.320 179 I CB -0.205 37.746 38.000 -0.082 0.000 1.028 179 I HN 0.433 nan 8.210 nan 0.000 0.406 180 S N 0.875 116.522 115.700 -0.087 0.000 2.374 180 S HA -0.239 4.231 4.470 0.000 0.000 0.227 180 S C 2.258 176.800 174.600 -0.096 0.000 1.037 180 S CA 1.393 59.545 58.200 -0.080 0.000 1.024 180 S CB -0.575 62.601 63.200 -0.039 0.000 0.861 180 S HN 0.583 nan 8.310 nan 0.000 0.456 181 A N 1.700 124.483 122.820 -0.061 0.000 1.865 181 A HA -0.043 4.277 4.320 0.000 0.000 0.217 181 A C 2.157 179.558 177.584 -0.305 0.000 1.191 181 A CA 1.394 53.430 52.037 -0.002 0.000 0.623 181 A CB -0.917 18.232 19.000 0.250 0.000 0.826 181 A HN 0.445 nan 8.150 nan 0.000 0.444 182 L N -0.804 120.039 121.223 -0.635 0.000 2.012 182 L HA -0.221 4.119 4.340 0.000 0.000 0.210 182 L C 3.003 179.524 176.870 -0.581 0.000 1.073 182 L CA 1.529 55.763 54.840 -1.011 0.000 0.748 182 L CB -0.566 41.040 42.059 -0.756 0.000 0.891 182 L HN 0.467 nan 8.230 nan 0.000 0.431 183 A N 0.098 122.681 122.820 -0.394 0.000 1.869 183 A HA -0.314 4.006 4.320 0.000 0.000 0.218 183 A C 1.864 179.323 177.584 -0.209 0.000 1.203 183 A CA 2.305 54.169 52.037 -0.288 0.000 0.638 183 A CB -0.907 17.974 19.000 -0.200 0.000 0.831 183 A HN 0.563 nan 8.150 nan 0.000 0.450 184 D N 0.014 120.321 120.400 -0.156 0.000 2.123 184 D HA -0.109 4.531 4.640 0.000 0.000 0.196 184 D C 2.251 178.505 176.300 -0.076 0.000 0.992 184 D CA 1.548 55.497 54.000 -0.085 0.000 0.833 184 D CB -0.521 40.256 40.800 -0.038 0.000 0.954 184 D HN 0.478 nan 8.370 nan 0.000 0.455 185 A N 1.558 124.308 122.820 -0.116 0.000 1.865 185 A HA -0.192 4.128 4.320 0.000 0.000 0.217 185 A C 2.026 179.567 177.584 -0.072 0.000 1.191 185 A CA 1.327 53.331 52.037 -0.054 0.000 0.623 185 A CB -0.353 18.576 19.000 -0.118 0.000 0.826 185 A HN 0.065 nan 8.150 nan 0.000 0.444 186 E N -0.707 119.396 120.200 -0.162 0.000 2.482 186 E HA -0.083 4.267 4.350 0.000 0.000 0.196 186 E C 0.056 176.612 176.600 -0.074 0.000 1.047 186 E CA 0.347 56.678 56.400 -0.114 0.000 0.869 186 E CB -0.471 29.100 29.700 -0.215 0.000 0.836 186 E HN 0.740 nan 8.360 nan 0.000 0.520 187 N N 0.499 119.151 118.700 -0.080 0.000 2.738 187 N HA -0.213 4.527 4.740 0.000 0.000 0.249 187 N C -0.790 174.689 175.510 -0.052 0.000 1.047 187 N CA 0.131 53.150 53.050 -0.051 0.000 0.707 187 N CB -0.815 37.658 38.487 -0.023 0.000 0.937 187 N HN 0.200 nan 8.380 nan 0.000 0.545 188 I N -0.012 120.508 120.570 -0.083 0.000 2.913 188 I HA 0.266 4.436 4.170 0.000 0.000 0.302 188 I C -0.074 175.989 176.117 -0.089 0.000 1.246 188 I CA -0.637 60.621 61.300 -0.069 0.000 1.010 188 I CB 2.110 40.077 38.000 -0.056 0.000 1.259 188 I HN 0.065 nan 8.210 nan 0.000 0.434 189 S N 4.541 120.206 115.700 -0.059 0.000 2.554 189 S HA 0.084 4.554 4.470 0.000 0.000 0.290 189 S C 1.179 175.728 174.600 -0.086 0.000 1.309 189 S CA -0.125 58.039 58.200 -0.059 0.000 1.047 189 S CB 0.710 63.889 63.200 -0.035 0.000 0.828 189 S HN 0.613 nan 8.310 nan 0.000 0.509 190 R N 1.842 122.292 120.500 -0.083 0.000 2.081 190 R HA -0.133 4.207 4.340 0.000 0.000 0.235 190 R C 2.382 178.638 176.300 -0.074 0.000 1.131 190 R CA 1.542 57.583 56.100 -0.098 0.000 0.960 190 R CB -0.271 29.983 30.300 -0.076 0.000 0.856 190 R HN 0.633 nan 8.270 nan 0.000 0.436 191 K N 0.836 121.209 120.400 -0.044 0.000 2.059 191 K HA -0.190 4.130 4.320 0.000 0.000 0.212 191 K C 1.972 178.568 176.600 -0.008 0.000 1.050 191 K CA 1.535 57.809 56.287 -0.022 0.000 0.927 191 K CB -0.040 32.451 32.500 -0.014 0.000 0.714 191 K HN 0.032 nan 8.250 nan 0.000 0.447 192 I N 1.496 122.063 120.570 -0.006 0.000 2.194 192 I HA -0.297 3.873 4.170 0.000 0.000 0.246 192 I C 2.296 178.467 176.117 0.090 0.000 1.093 192 I CA 1.511 62.834 61.300 0.039 0.000 1.355 192 I CB -0.948 37.079 38.000 0.045 0.000 1.046 192 I HN 0.293 nan 8.210 nan 0.000 0.413 193 I N 0.194 120.753 120.570 -0.019 0.000 2.252 193 I HA -0.256 3.914 4.170 0.000 0.000 0.245 193 I C 2.504 178.657 176.117 0.059 0.000 1.102 193 I CA 1.287 62.559 61.300 -0.047 0.000 1.385 193 I CB -0.634 37.152 38.000 -0.356 0.000 1.064 193 I HN 0.211 nan 8.210 nan 0.000 0.414 194 T N 0.617 115.173 114.554 0.004 0.000 2.622 194 T HA -0.185 4.165 4.350 0.000 0.000 0.266 194 T C 2.049 176.768 174.700 0.031 0.000 1.047 194 T CA 1.403 63.509 62.100 0.011 0.000 1.159 194 T CB -0.251 68.614 68.868 -0.005 0.000 0.863 194 T HN 0.266 nan 8.240 nan 0.000 0.422 195 R N 0.015 120.534 120.500 0.032 0.000 2.115 195 R HA -0.137 4.203 4.340 0.000 0.000 0.239 195 R C 2.842 179.160 176.300 0.029 0.000 1.133 195 R CA 1.870 57.987 56.100 0.028 0.000 0.935 195 R CB -0.971 29.343 30.300 0.024 0.000 0.853 195 R HN 0.411 nan 8.270 nan 0.000 0.433 196 C N 0.443 119.775 119.300 0.054 0.000 2.436 196 C HA -0.083 4.377 4.460 0.000 0.000 0.277 196 C C 2.615 177.599 174.990 -0.011 0.000 1.241 196 C CA 0.424 59.446 59.018 0.006 0.000 1.721 196 C CB -0.884 26.843 27.740 -0.023 0.000 2.043 196 C HN 0.464 nan 8.230 nan 0.000 0.472 197 I N 1.771 122.374 120.570 0.055 0.000 2.185 197 I HA -0.271 3.899 4.170 0.000 0.000 0.246 197 I C 2.141 178.251 176.117 -0.011 0.000 1.088 197 I CA 1.624 62.935 61.300 0.018 0.000 1.347 197 I CB -0.641 37.390 38.000 0.052 0.000 1.041 197 I HN 0.472 nan 8.210 nan 0.000 0.415 198 N N 0.155 118.861 118.700 0.009 0.000 2.244 198 N HA -0.126 4.614 4.740 0.000 0.000 0.183 198 N C 1.816 177.338 175.510 0.020 0.000 1.016 198 N CA 1.543 54.603 53.050 0.016 0.000 0.866 198 N CB -0.529 37.973 38.487 0.025 0.000 0.980 198 N HN 0.341 nan 8.380 nan 0.000 0.430 199 T N 0.984 115.545 114.554 0.011 0.000 2.777 199 T HA -0.022 4.328 4.350 0.000 0.000 0.266 199 T C 1.876 176.619 174.700 0.072 0.000 1.040 199 T CA 1.225 63.352 62.100 0.045 0.000 1.141 199 T CB -0.243 68.642 68.868 0.028 0.000 0.868 199 T HN 0.334 nan 8.240 nan 0.000 0.444 200 A N 1.291 124.039 122.820 -0.120 0.000 2.178 200 A HA -0.062 4.258 4.320 0.000 0.000 0.218 200 A C 2.132 179.652 177.584 -0.106 0.000 1.157 200 A CA 1.156 52.955 52.037 -0.397 0.000 0.689 200 A CB -0.354 18.372 19.000 -0.458 0.000 0.787 200 A HN 0.460 nan 8.150 nan 0.000 0.465 201 K N -0.564 119.837 120.400 0.001 0.000 2.243 201 K HA 0.153 4.473 4.320 0.000 0.000 0.201 201 K C 0.060 176.714 176.600 0.090 0.000 1.051 201 K CA -0.039 56.271 56.287 0.039 0.000 0.970 201 K CB -0.239 32.279 32.500 0.030 0.000 0.755 201 K HN 0.429 nan 8.250 nan 0.000 0.465 202 L N 2.841 124.141 121.223 0.128 0.000 2.543 202 L HA -0.013 4.327 4.340 0.000 0.000 0.285 202 L C -2.164 174.775 176.870 0.115 0.000 1.236 202 L CA -1.568 53.333 54.840 0.103 0.000 0.871 202 L CB -0.303 41.813 42.059 0.094 0.000 1.121 202 L HN -0.139 nan 8.230 nan 0.000 0.501 203 P HA -0.028 nan 4.420 nan 0.000 0.265 203 P C 0.057 177.366 177.300 0.015 0.000 1.193 203 P CA -0.291 62.826 63.100 0.028 0.000 0.765 203 P CB 0.427 32.118 31.700 -0.014 0.000 0.823 204 K N 1.500 121.919 120.400 0.032 0.000 2.113 204 K HA -0.146 4.174 4.320 0.000 0.000 0.208 204 K C 1.404 177.990 176.600 -0.023 0.000 1.047 204 K CA 1.889 58.169 56.287 -0.013 0.000 0.928 204 K CB -1.559 30.955 32.500 0.024 0.000 0.716 204 K HN 0.325 nan 8.250 nan 0.000 0.446 205 S N 1.938 117.650 115.700 0.019 0.000 2.354 205 S HA -0.128 4.342 4.470 0.000 0.000 0.219 205 S C 2.368 176.997 174.600 0.048 0.000 1.035 205 S CA 1.678 59.932 58.200 0.089 0.000 1.037 205 S CB -0.871 62.375 63.200 0.075 0.000 0.956 205 S HN 0.142 nan 8.310 nan 0.000 0.428 206 V N 2.166 122.055 119.914 -0.043 0.000 2.370 206 V HA -0.200 3.920 4.120 0.000 0.000 0.252 206 V C 2.361 178.462 176.094 0.013 0.000 1.068 206 V CA 1.700 63.953 62.300 -0.078 0.000 1.061 206 V CB -1.166 30.607 31.823 -0.083 0.000 0.656 206 V HN 0.362 nan 8.190 nan 0.000 0.455 207 V N 0.386 120.269 119.914 -0.052 0.000 2.307 207 V HA -0.229 3.891 4.120 0.000 0.000 0.245 207 V C 2.784 178.913 176.094 0.058 0.000 1.045 207 V CA 1.865 64.106 62.300 -0.098 0.000 1.024 207 V CB -1.373 30.134 31.823 -0.528 0.000 0.651 207 V HN 0.550 nan 8.190 nan 0.000 0.449 208 A N 0.269 123.103 122.820 0.023 0.000 1.927 208 A HA -0.259 4.061 4.320 0.000 0.000 0.220 208 A C 2.092 179.739 177.584 0.105 0.000 1.185 208 A CA 2.187 54.281 52.037 0.095 0.000 0.639 208 A CB -0.785 18.312 19.000 0.162 0.000 0.820 208 A HN 0.446 nan 8.150 nan 0.000 0.451 209 L N -1.681 119.506 121.223 -0.059 0.000 2.283 209 L HA -0.154 4.186 4.340 0.000 0.000 0.217 209 L C 0.290 176.903 176.870 -0.428 0.000 1.104 209 L CA 1.204 55.826 54.840 -0.363 0.000 0.772 209 L CB -0.931 40.713 42.059 -0.693 0.000 0.899 209 L HN 0.344 nan 8.230 nan 0.000 0.439 210 F N -1.525 118.388 119.950 -0.060 0.000 2.404 210 F HA 0.221 4.748 4.527 0.000 0.000 0.339 210 F C 1.745 177.549 175.800 0.006 0.000 1.105 210 F CA -0.071 57.908 58.000 -0.035 0.000 1.087 210 F CB 0.914 39.869 39.000 -0.075 0.000 1.143 210 F HN -0.116 nan 8.300 nan 0.000 0.491 211 S N 1.224 117.040 115.700 0.193 0.000 2.359 211 S HA -0.263 4.207 4.470 0.000 0.000 0.222 211 S C 0.487 175.207 174.600 0.200 0.000 1.038 211 S CA 1.468 59.763 58.200 0.159 0.000 1.051 211 S CB -0.673 62.614 63.200 0.144 0.000 0.944 211 S HN 0.727 nan 8.310 nan 0.000 0.433 212 H N 3.335 122.468 119.070 0.105 0.000 2.505 212 H HA 0.447 5.003 4.556 0.000 0.000 0.338 212 H C -2.047 173.306 175.328 0.042 0.000 1.057 212 H CA -2.207 53.877 56.048 0.060 0.000 1.202 212 H CB 1.870 31.656 29.762 0.040 0.000 1.466 212 H HN -0.075 nan 8.280 nan 0.000 0.499 213 P HA -0.162 nan 4.420 nan 0.000 0.218 213 P C 1.225 178.194 177.300 -0.552 0.000 1.146 213 P CA 1.775 64.618 63.100 -0.427 0.000 0.820 213 P CB -0.048 31.467 31.700 -0.309 0.000 0.778 214 G N 0.112 108.311 108.800 -1.002 0.000 2.586 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 214 G C 1.405 176.179 174.900 -0.210 0.000 1.128 214 G CA 0.129 44.956 45.100 -0.456 0.000 0.774 214 G HN 0.344 nan 8.290 nan 0.000 0.543 215 E N -0.997 119.070 120.200 -0.221 0.000 2.427 215 E HA 0.047 4.397 4.350 0.000 0.000 0.196 215 E C 0.158 176.507 176.600 -0.418 0.000 1.028 215 E CA -0.260 56.059 56.400 -0.135 0.000 0.864 215 E CB 0.188 29.953 29.700 0.107 0.000 0.813 215 E HN 0.290 nan 8.360 nan 0.000 0.514 216 L N 2.084 122.906 121.223 -0.668 0.000 2.270 216 L HA 0.113 4.453 4.340 0.000 0.000 0.286 216 L C -0.035 176.623 176.870 -0.353 0.000 1.059 216 L CA -0.489 53.882 54.840 -0.782 0.000 0.839 216 L CB 0.635 42.143 42.059 -0.917 0.000 1.221 216 L HN -0.165 nan 8.230 nan 0.000 0.431 217 S N 3.465 119.024 115.700 -0.234 0.000 2.576 217 S HA 0.425 4.895 4.470 0.000 0.000 0.276 217 S C 1.512 176.054 174.600 -0.098 0.000 1.339 217 S CA -0.155 57.970 58.200 -0.126 0.000 1.039 217 S CB 1.244 64.399 63.200 -0.075 0.000 0.902 217 S HN 0.865 nan 8.310 nan 0.000 0.516 218 A N 2.895 125.676 122.820 -0.065 0.000 1.917 218 A HA -0.188 4.132 4.320 0.000 0.000 0.219 218 A C 2.308 179.877 177.584 -0.024 0.000 1.182 218 A CA 1.928 53.942 52.037 -0.039 0.000 0.633 218 A CB -0.897 18.090 19.000 -0.021 0.000 0.819 218 A HN 0.958 nan 8.150 nan 0.000 0.448 219 R N 0.130 120.618 120.500 -0.021 0.000 2.083 219 R HA -0.161 4.179 4.340 0.000 0.000 0.237 219 R C 2.606 178.902 176.300 -0.006 0.000 1.137 219 R CA 2.285 58.380 56.100 -0.009 0.000 0.951 219 R CB -0.297 29.999 30.300 -0.008 0.000 0.851 219 R HN 0.706 nan 8.270 nan 0.000 0.434 220 S N -1.120 114.569 115.700 -0.019 0.000 2.371 220 S HA 0.005 4.475 4.470 0.000 0.000 0.224 220 S C 2.172 176.771 174.600 -0.002 0.000 1.029 220 S CA 0.686 58.882 58.200 -0.006 0.000 0.978 220 S CB -0.632 62.559 63.200 -0.014 0.000 0.833 220 S HN 0.494 nan 8.310 nan 0.000 0.466 221 G N 2.249 111.029 108.800 -0.033 0.000 2.446 221 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 221 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 221 G C 1.263 176.176 174.900 0.021 0.000 1.168 221 G CA 1.125 46.216 45.100 -0.016 0.000 0.771 221 G HN 0.603 nan 8.290 nan 0.000 0.551 222 D N 1.119 121.528 120.400 0.016 0.000 2.092 222 D HA -0.110 4.530 4.640 0.000 0.000 0.193 222 D C 2.753 179.077 176.300 0.039 0.000 0.994 222 D CA 1.441 55.456 54.000 0.026 0.000 0.828 222 D CB -0.213 40.597 40.800 0.017 0.000 0.963 222 D HN 0.245 nan 8.370 nan 0.000 0.450 223 A N 0.617 123.460 122.820 0.038 0.000 1.972 223 A HA -0.131 4.189 4.320 0.000 0.000 0.219 223 A C 2.216 179.851 177.584 0.085 0.000 1.169 223 A CA 0.908 52.974 52.037 0.047 0.000 0.635 223 A CB -0.648 18.375 19.000 0.037 0.000 0.810 223 A HN 0.358 nan 8.150 nan 0.000 0.446 224 L N -0.399 120.886 121.223 0.102 0.000 1.994 224 L HA -0.186 4.154 4.340 0.000 0.000 0.208 224 L C 2.537 179.545 176.870 0.229 0.000 1.071 224 L CA 2.468 57.414 54.840 0.177 0.000 0.745 224 L CB -0.799 41.324 42.059 0.107 0.000 0.892 224 L HN 0.525 nan 8.230 nan 0.000 0.431 225 Q N 0.066 119.946 119.800 0.135 0.000 2.030 225 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 225 Q C 2.215 178.293 176.000 0.131 0.000 0.986 225 Q CA 2.109 57.987 55.803 0.126 0.000 0.843 225 Q CB -0.113 28.671 28.738 0.077 0.000 0.904 225 Q HN 0.559 nan 8.270 nan 0.000 0.420 226 K N 0.072 120.526 120.400 0.090 0.000 2.032 226 K HA -0.146 4.174 4.320 0.000 0.000 0.209 226 K C 2.188 178.820 176.600 0.053 0.000 1.048 226 K CA 1.352 57.675 56.287 0.059 0.000 0.927 226 K CB -0.318 32.203 32.500 0.035 0.000 0.712 226 K HN 0.257 nan 8.250 nan 0.000 0.441 227 A N 1.022 123.881 122.820 0.065 0.000 1.917 227 A HA -0.155 4.165 4.320 0.000 0.000 0.219 227 A C 1.497 178.992 177.584 -0.149 0.000 1.182 227 A CA 1.454 53.469 52.037 -0.037 0.000 0.633 227 A CB -0.592 18.400 19.000 -0.013 0.000 0.819 227 A HN 0.268 nan 8.150 nan 0.000 0.448 228 F N 0.741 120.694 119.950 0.005 0.000 2.713 228 F HA 0.182 4.709 4.527 0.000 0.000 0.294 228 F C 0.771 176.575 175.800 0.008 0.000 1.152 228 F CA -0.093 57.910 58.000 0.006 0.000 1.385 228 F CB -0.420 38.584 39.000 0.007 0.000 0.981 228 F HN -0.134 nan 8.300 nan 0.000 0.514 229 T N 1.411 116.032 114.554 0.111 0.000 2.888 229 T HA -0.011 4.339 4.350 0.000 0.000 0.301 229 T C 0.319 175.053 174.700 0.057 0.000 1.001 229 T CA 0.321 62.467 62.100 0.077 0.000 1.147 229 T CB 0.171 69.065 68.868 0.044 0.000 0.931 229 T HN 0.308 nan 8.240 nan 0.000 0.541 230 D N 2.209 122.645 120.400 0.060 0.000 2.981 230 D HA -0.134 4.506 4.640 0.000 0.000 0.223 230 D C 0.309 176.643 176.300 0.057 0.000 1.151 230 D CA 1.038 55.066 54.000 0.046 0.000 0.827 230 D CB -0.616 40.199 40.800 0.026 0.000 1.101 230 D HN 0.658 nan 8.370 nan 0.000 0.426 231 K N -0.384 120.074 120.400 0.097 0.000 3.147 231 K HA 0.076 4.396 4.320 0.000 0.000 0.190 231 K C 1.030 177.741 176.600 0.186 0.000 1.094 231 K CA -0.208 56.157 56.287 0.129 0.000 1.024 231 K CB 0.948 33.522 32.500 0.124 0.000 0.700 231 K HN 0.031 nan 8.250 nan 0.000 0.424 232 E N 1.620 121.893 120.200 0.121 0.000 2.160 232 E HA -0.206 4.144 4.350 0.000 0.000 0.195 232 E C 1.158 177.793 176.600 0.058 0.000 0.991 232 E CA 1.360 57.811 56.400 0.085 0.000 0.810 232 E CB 0.408 30.140 29.700 0.054 0.000 0.742 232 E HN 0.202 nan 8.360 nan 0.000 0.466 233 E N 0.722 120.960 120.200 0.063 0.000 2.072 233 E HA -0.171 4.179 4.350 0.000 0.000 0.191 233 E C 2.237 178.872 176.600 0.058 0.000 0.985 233 E CA 0.528 56.956 56.400 0.047 0.000 0.801 233 E CB -0.389 29.337 29.700 0.042 0.000 0.750 233 E HN 0.381 nan 8.360 nan 0.000 0.452 234 L N 0.703 121.990 121.223 0.108 0.000 2.012 234 L HA -0.185 4.155 4.340 0.000 0.000 0.210 234 L C 2.577 179.522 176.870 0.124 0.000 1.073 234 L CA 0.937 55.866 54.840 0.148 0.000 0.748 234 L CB -0.262 41.934 42.059 0.228 0.000 0.891 234 L HN 0.187 nan 8.230 nan 0.000 0.431 235 L N -0.192 121.073 121.223 0.070 0.000 1.989 235 L HA -0.315 4.025 4.340 0.000 0.000 0.211 235 L C 2.678 179.416 176.870 -0.218 0.000 1.071 235 L CA 1.773 56.390 54.840 -0.372 0.000 0.749 235 L CB -0.295 41.431 42.059 -0.554 0.000 0.890 235 L HN 0.291 nan 8.230 nan 0.000 0.431 236 K N -0.830 119.508 120.400 -0.103 0.000 2.074 236 K HA -0.258 4.062 4.320 0.000 0.000 0.209 236 K C 2.137 178.713 176.600 -0.040 0.000 1.048 236 K CA 1.530 57.781 56.287 -0.060 0.000 0.926 236 K CB -0.169 32.321 32.500 -0.017 0.000 0.713 236 K HN 0.359 nan 8.250 nan 0.000 0.444 237 Q N 0.842 120.632 119.800 -0.017 0.000 1.948 237 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 237 Q C 2.223 178.211 176.000 -0.020 0.000 0.992 237 Q CA 1.551 57.354 55.803 -0.000 0.000 0.849 237 Q CB -0.366 28.385 28.738 0.022 0.000 0.918 237 Q HN 0.325 nan 8.270 nan 0.000 0.421 238 Q N -0.075 119.709 119.800 -0.028 0.000 2.082 238 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 238 Q C 1.984 177.916 176.000 -0.113 0.000 1.002 238 Q CA 1.903 57.674 55.803 -0.053 0.000 0.868 238 Q CB -0.674 28.032 28.738 -0.053 0.000 0.931 238 Q HN 0.440 nan 8.270 nan 0.000 0.414 239 A N 1.287 124.012 122.820 -0.158 0.000 1.884 239 A HA -0.290 4.030 4.320 0.000 0.000 0.219 239 A C 2.433 179.928 177.584 -0.149 0.000 1.197 239 A CA 3.137 55.049 52.037 -0.209 0.000 0.637 239 A CB -1.015 17.886 19.000 -0.165 0.000 0.827 239 A HN 0.595 nan 8.150 nan 0.000 0.450 240 S N 0.201 115.898 115.700 -0.004 0.000 2.356 240 S HA -0.268 4.202 4.470 0.000 0.000 0.223 240 S C 1.713 176.352 174.600 0.065 0.000 1.032 240 S CA 1.593 59.851 58.200 0.096 0.000 1.005 240 S CB -1.218 62.022 63.200 0.067 0.000 0.867 240 S HN 0.725 nan 8.310 nan 0.000 0.449 241 N N 1.649 120.359 118.700 0.017 0.000 2.060 241 N HA -0.100 4.640 4.740 0.000 0.000 0.195 241 N C 1.837 177.366 175.510 0.032 0.000 1.028 241 N CA 1.779 54.843 53.050 0.023 0.000 0.861 241 N CB -0.475 38.017 38.487 0.008 0.000 1.029 241 N HN 0.365 nan 8.380 nan 0.000 0.428 242 L N 0.247 121.447 121.223 -0.039 0.000 2.141 242 L HA -0.164 4.176 4.340 0.000 0.000 0.209 242 L C 2.223 179.123 176.870 0.050 0.000 1.094 242 L CA 0.814 55.629 54.840 -0.042 0.000 0.763 242 L CB -0.495 41.378 42.059 -0.311 0.000 0.908 242 L HN 0.347 nan 8.230 nan 0.000 0.437 243 H N 0.367 119.444 119.070 0.012 0.000 2.421 243 H HA -0.123 4.433 4.556 0.000 0.000 0.298 243 H C 2.123 177.474 175.328 0.038 0.000 1.087 243 H CA 1.176 57.235 56.048 0.019 0.000 1.330 243 H CB 0.176 29.930 29.762 -0.013 0.000 1.388 243 H HN 0.446 nan 8.280 nan 0.000 0.526 244 E N 0.352 120.648 120.200 0.160 0.000 2.107 244 E HA -0.124 4.226 4.350 0.000 0.000 0.191 244 E C 2.184 178.831 176.600 0.079 0.000 0.982 244 E CA 0.289 56.745 56.400 0.094 0.000 0.809 244 E CB 0.185 29.924 29.700 0.065 0.000 0.756 244 E HN 0.483 nan 8.360 nan 0.000 0.459 245 Q N 1.366 121.234 119.800 0.114 0.000 1.985 245 Q HA -0.219 4.121 4.340 0.000 0.000 0.207 245 Q C 2.186 178.176 176.000 -0.016 0.000 0.996 245 Q CA 1.812 57.657 55.803 0.070 0.000 0.851 245 Q CB -0.606 28.263 28.738 0.218 0.000 0.921 245 Q HN 0.424 nan 8.270 nan 0.000 0.418 246 K N 0.598 121.029 120.400 0.052 0.000 2.209 246 K HA -0.117 4.203 4.320 0.000 0.000 0.204 246 K C 1.999 178.605 176.600 0.010 0.000 1.048 246 K CA 1.309 57.593 56.287 -0.005 0.000 0.940 246 K CB -0.118 32.457 32.500 0.125 0.000 0.729 246 K HN -0.092 nan 8.250 nan 0.000 0.451 247 K N 1.872 122.297 120.400 0.042 0.000 2.057 247 K HA -0.024 4.296 4.320 0.000 0.000 0.206 247 K C 1.734 178.331 176.600 -0.004 0.000 1.050 247 K CA 1.432 57.731 56.287 0.021 0.000 0.935 247 K CB -0.398 32.120 32.500 0.029 0.000 0.715 247 K HN 0.258 nan 8.250 nan 0.000 0.439 248 A N -0.755 122.058 122.820 -0.011 0.000 2.291 248 A HA 0.349 4.669 4.320 0.000 0.000 0.220 248 A C 1.326 178.880 177.584 -0.050 0.000 1.262 248 A CA 0.705 52.726 52.037 -0.026 0.000 0.867 248 A CB -0.876 18.111 19.000 -0.022 0.000 0.888 248 A HN 0.556 nan 8.150 nan 0.000 0.487 249 G N -1.510 107.254 108.800 -0.059 0.000 2.253 249 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 249 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 249 G C 0.425 175.237 174.900 -0.147 0.000 0.998 249 G CA 0.091 45.142 45.100 -0.082 0.000 0.621 249 G HN 0.861 nan 8.290 nan 0.000 0.524 250 V N 1.564 121.356 119.914 -0.203 0.000 2.928 250 V HA 0.321 4.441 4.120 0.000 0.000 0.307 250 V C 0.962 176.718 176.094 -0.563 0.000 1.105 250 V CA 1.015 63.092 62.300 -0.372 0.000 1.223 250 V CB 1.013 32.568 31.823 -0.446 0.000 0.930 250 V HN 0.383 nan 8.190 nan 0.000 0.499 251 I N 4.874 125.072 120.570 -0.620 0.000 2.534 251 I HA 0.572 4.742 4.170 0.000 0.000 0.288 251 I C -0.866 174.977 176.117 -0.457 0.000 1.077 251 I CA -0.266 60.724 61.300 -0.517 0.000 1.051 251 I CB 1.706 39.588 38.000 -0.197 0.000 1.234 251 I HN 0.606 nan 8.210 nan 0.000 0.425 252 F N 3.906 123.826 119.950 -0.049 0.000 2.581 252 F HA 0.564 5.091 4.527 0.000 0.000 0.311 252 F C 0.018 175.784 175.800 -0.057 0.000 1.113 252 F CA -1.137 56.833 58.000 -0.049 0.000 0.935 252 F CB 1.319 40.281 39.000 -0.063 0.000 1.232 252 F HN 0.375 nan 8.300 nan 0.000 0.445 253 E N 2.680 122.999 120.200 0.199 0.000 2.405 253 E HA 0.395 4.745 4.350 0.000 0.000 0.253 253 E C 0.891 177.543 176.600 0.086 0.000 1.257 253 E CA 0.092 56.567 56.400 0.125 0.000 0.960 253 E CB 0.809 30.570 29.700 0.103 0.000 1.077 253 E HN 0.788 nan 8.360 nan 0.000 0.512 254 A N 1.156 124.065 122.820 0.149 0.000 1.870 254 A HA -0.335 3.985 4.320 0.000 0.000 0.219 254 A C 1.810 179.520 177.584 0.209 0.000 1.286 254 A CA 2.572 54.789 52.037 0.300 0.000 0.682 254 A CB -1.260 17.932 19.000 0.320 0.000 0.844 254 A HN 0.820 nan 8.150 nan 0.000 0.460 255 D N -0.757 119.725 120.400 0.136 0.000 2.220 255 D HA -0.180 4.460 4.640 0.000 0.000 0.198 255 D C 1.940 178.271 176.300 0.051 0.000 1.001 255 D CA 1.712 55.765 54.000 0.088 0.000 0.875 255 D CB -0.233 40.606 40.800 0.064 0.000 0.921 255 D HN 0.720 nan 8.370 nan 0.000 0.454 256 E N -0.656 119.558 120.200 0.024 0.000 2.051 256 E HA -0.092 4.258 4.350 0.000 0.000 0.189 256 E C 2.379 178.891 176.600 -0.148 0.000 0.979 256 E CA 0.544 56.928 56.400 -0.028 0.000 0.803 256 E CB 0.208 29.923 29.700 0.025 0.000 0.761 256 E HN 0.103 nan 8.360 nan 0.000 0.451 257 V N 2.905 122.656 119.914 -0.271 0.000 2.233 257 V HA -0.356 3.764 4.120 0.000 0.000 0.252 257 V C 2.565 178.537 176.094 -0.204 0.000 1.063 257 V CA 2.361 64.393 62.300 -0.447 0.000 1.032 257 V CB -1.054 30.343 31.823 -0.709 0.000 0.645 257 V HN 0.411 nan 8.190 nan 0.000 0.446 258 I N -0.762 119.805 120.570 -0.005 0.000 2.208 258 I HA -0.230 3.940 4.170 0.000 0.000 0.245 258 I C 2.355 178.487 176.117 0.024 0.000 1.097 258 I CA 2.396 63.730 61.300 0.056 0.000 1.363 258 I CB -1.313 36.749 38.000 0.104 0.000 1.051 258 I HN 0.303 nan 8.210 nan 0.000 0.413 259 T N 2.368 116.922 114.554 0.001 0.000 2.643 259 T HA -0.077 4.273 4.350 0.000 0.000 0.264 259 T C 2.053 176.749 174.700 -0.007 0.000 1.045 259 T CA 1.931 64.035 62.100 0.006 0.000 1.155 259 T CB -0.563 68.307 68.868 0.004 0.000 0.863 259 T HN 0.322 nan 8.240 nan 0.000 0.420 260 L N 0.221 121.406 121.223 -0.063 0.000 2.012 260 L HA -0.118 4.222 4.340 0.000 0.000 0.210 260 L C 2.556 179.400 176.870 -0.043 0.000 1.073 260 L CA 0.803 55.600 54.840 -0.072 0.000 0.748 260 L CB -0.667 41.286 42.059 -0.176 0.000 0.891 260 L HN 0.197 nan 8.230 nan 0.000 0.431 261 L N -0.095 121.086 121.223 -0.070 0.000 1.956 261 L HA -0.246 4.094 4.340 0.000 0.000 0.216 261 L C 2.647 179.642 176.870 0.208 0.000 1.073 261 L CA 2.321 57.148 54.840 -0.021 0.000 0.762 261 L CB -1.373 40.630 42.059 -0.093 0.000 0.889 261 L HN 0.251 nan 8.230 nan 0.000 0.433 262 T N -0.720 113.973 114.554 0.232 0.000 2.849 262 T HA -0.172 4.178 4.350 0.000 0.000 0.270 262 T C 2.075 176.841 174.700 0.110 0.000 1.066 262 T CA 1.288 63.541 62.100 0.254 0.000 1.130 262 T CB -0.411 68.543 68.868 0.143 0.000 0.864 262 T HN 0.638 nan 8.240 nan 0.000 0.481 263 S N 1.815 117.562 115.700 0.078 0.000 2.378 263 S HA -0.209 4.261 4.470 0.000 0.000 0.229 263 S C 2.122 176.741 174.600 0.032 0.000 1.052 263 S CA 1.547 59.770 58.200 0.039 0.000 1.084 263 S CB -1.317 61.901 63.200 0.029 0.000 0.950 263 S HN 0.329 nan 8.310 nan 0.000 0.440 264 V N 1.310 121.262 119.914 0.064 0.000 2.527 264 V HA -0.132 3.988 4.120 0.000 0.000 0.255 264 V C 2.151 178.240 176.094 -0.007 0.000 1.081 264 V CA 1.933 64.262 62.300 0.050 0.000 1.092 264 V CB -0.688 31.201 31.823 0.110 0.000 0.673 264 V HN 0.565 nan 8.190 nan 0.000 0.470 265 L N -0.581 120.606 121.223 -0.061 0.000 2.341 265 L HA 0.175 4.515 4.340 0.000 0.000 0.214 265 L C 1.337 178.158 176.870 -0.080 0.000 1.115 265 L CA 1.098 55.858 54.840 -0.133 0.000 0.820 265 L CB -0.938 40.956 42.059 -0.274 0.000 0.944 265 L HN 0.399 nan 8.230 nan 0.000 0.452 266 K N -0.598 119.775 120.400 -0.046 0.000 2.144 266 K HA 0.209 4.529 4.320 0.000 0.000 0.270 266 K C 1.103 177.692 176.600 -0.019 0.000 1.005 266 K CA -0.211 56.057 56.287 -0.030 0.000 0.932 266 K CB 1.299 33.788 32.500 -0.017 0.000 1.021 266 K HN -0.148 nan 8.250 nan 0.000 0.462 267 T N -0.210 114.333 114.554 -0.017 0.000 3.055 267 T HA -0.109 4.241 4.350 0.000 0.000 0.265 267 T C 1.749 176.446 174.700 -0.006 0.000 1.111 267 T CA 0.722 62.815 62.100 -0.012 0.000 1.118 267 T CB 0.005 68.865 68.868 -0.012 0.000 0.909 267 T HN 0.588 nan 8.240 nan 0.000 0.501 268 S N 1.241 116.939 115.700 -0.004 0.000 2.520 268 S HA -0.136 4.334 4.470 0.000 0.000 0.249 268 S C 2.201 176.802 174.600 0.003 0.000 0.983 268 S CA 1.038 59.238 58.200 -0.000 0.000 0.958 268 S CB -0.635 62.566 63.200 0.002 0.000 0.750 268 S HN 0.477 nan 8.310 nan 0.000 0.527 269 S N 0.337 116.039 115.700 0.003 0.000 2.359 269 S HA -0.019 4.451 4.470 0.000 0.000 0.224 269 S C 1.781 176.385 174.600 0.005 0.000 1.035 269 S CA 1.480 59.683 58.200 0.006 0.000 1.018 269 S CB -0.398 62.806 63.200 0.006 0.000 0.876 269 S HN 0.737 nan 8.310 nan 0.000 0.448 270 A N -1.021 121.800 122.820 0.003 0.000 2.229 270 A HA 0.742 5.062 4.320 0.000 0.000 0.211 270 A C 1.018 178.603 177.584 0.002 0.000 1.193 270 A CA 0.790 52.828 52.037 0.003 0.000 0.879 270 A CB -0.220 18.781 19.000 0.002 0.000 0.911 270 A HN 0.683 nan 8.150 nan 0.000 0.492 271 S N 0.000 115.700 115.700 0.001 0.000 2.498 271 S HA 0.000 4.470 4.470 0.000 0.000 0.327 271 S CA 0.000 58.200 58.200 0.000 0.000 1.107 271 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517