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 3mky_1_P DATA FIRST_RESID 157 DATA SEQUENCE PTSAYERGQR YASRLQNEFA GNISALADAE NISRKIITRC INTAKLPKSV DATA SEQUENCE VALFSHPGEL SARSGDALQK AFTDKEELLK QQASNLHEQK KAGVIFEADE DATA SEQUENCE VITLLTSVLK TSSA 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 0.000 177.327 177.300 0.045 0.000 1.155 157 P CA 0.000 63.118 63.100 0.029 0.000 0.800 157 P CB 0.000 31.715 31.700 0.024 0.000 0.726 158 T N -1.451 113.118 114.554 0.025 0.000 2.841 158 T HA 0.609 4.959 4.350 0.000 0.000 0.285 158 T C 0.269 174.963 174.700 -0.009 0.000 0.991 158 T CA 0.116 62.228 62.100 0.020 0.000 0.966 158 T CB 0.924 69.784 68.868 -0.014 0.000 0.962 158 T HN 0.725 nan 8.240 nan 0.000 0.438 159 S N 3.024 118.714 115.700 -0.015 0.000 2.559 159 S HA 0.338 4.809 4.470 0.000 0.000 0.282 159 S C 1.892 176.452 174.600 -0.067 0.000 1.336 159 S CA -0.249 57.909 58.200 -0.069 0.000 1.037 159 S CB 0.104 63.215 63.200 -0.149 0.000 0.853 159 S HN 1.357 nan 8.310 nan 0.000 0.523 160 A N 2.063 124.842 122.820 -0.069 0.000 1.865 160 A HA -0.098 4.222 4.320 0.000 0.000 0.217 160 A C 1.920 179.468 177.584 -0.060 0.000 1.191 160 A CA 1.921 53.916 52.037 -0.070 0.000 0.623 160 A CB -1.641 17.329 19.000 -0.051 0.000 0.826 160 A HN 1.082 nan 8.150 nan 0.000 0.444 161 Y N 0.935 121.147 120.300 -0.147 0.000 2.062 161 Y HA -0.326 4.224 4.550 0.000 0.000 0.276 161 Y C 2.367 178.195 175.900 -0.120 0.000 1.189 161 Y CA 2.516 60.541 58.100 -0.124 0.000 1.130 161 Y CB -0.415 37.967 38.460 -0.131 0.000 0.959 161 Y HN 0.543 nan 8.280 nan 0.000 0.499 162 E N -0.471 119.726 120.200 -0.006 0.000 2.012 162 E HA -0.265 4.085 4.350 0.000 0.000 0.197 162 E C 2.305 178.782 176.600 -0.204 0.000 1.007 162 E CA 1.516 57.866 56.400 -0.082 0.000 0.816 162 E CB -0.325 29.354 29.700 -0.036 0.000 0.762 162 E HN 0.432 nan 8.360 nan 0.000 0.451 163 R N 0.209 120.559 120.500 -0.250 0.000 2.140 163 R HA -0.199 4.141 4.340 0.000 0.000 0.250 163 R C 2.513 178.468 176.300 -0.574 0.000 1.150 163 R CA 1.370 57.180 56.100 -0.484 0.000 0.966 163 R CB -0.788 29.215 30.300 -0.494 0.000 0.869 163 R HN 0.288 nan 8.270 nan 0.000 0.445 164 G N 0.833 109.423 108.800 -0.351 0.000 2.459 164 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 164 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 164 G C 1.228 176.004 174.900 -0.207 0.000 1.183 164 G CA 0.746 45.707 45.100 -0.233 0.000 0.776 164 G HN 0.382 nan 8.290 nan 0.000 0.552 165 Q N -0.359 119.270 119.800 -0.284 0.000 2.077 165 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 165 Q C 2.665 178.599 176.000 -0.110 0.000 0.989 165 Q CA 1.236 56.910 55.803 -0.215 0.000 0.853 165 Q CB -0.263 28.333 28.738 -0.238 0.000 0.907 165 Q HN 0.407 nan 8.270 nan 0.000 0.418 166 R N 0.350 120.774 120.500 -0.127 0.000 2.070 166 R HA -0.158 4.182 4.340 0.000 0.000 0.232 166 R C 2.170 178.513 176.300 0.072 0.000 1.138 166 R CA 1.512 57.582 56.100 -0.051 0.000 0.936 166 R CB -0.480 29.759 30.300 -0.102 0.000 0.839 166 R HN 0.392 nan 8.270 nan 0.000 0.429 167 Y N 0.312 120.584 120.300 -0.046 0.000 2.040 167 Y HA -0.363 4.187 4.550 0.000 0.000 0.275 167 Y C 2.607 178.486 175.900 -0.036 0.000 1.171 167 Y CA 0.712 58.783 58.100 -0.048 0.000 1.123 167 Y CB -0.426 37.994 38.460 -0.066 0.000 0.963 167 Y HN 0.343 nan 8.280 nan 0.000 0.493 168 A N 0.232 123.131 122.820 0.132 0.000 1.940 168 A HA -0.344 3.976 4.320 0.000 0.000 0.221 168 A C 2.389 180.006 177.584 0.056 0.000 1.190 168 A CA 2.753 54.824 52.037 0.057 0.000 0.647 168 A CB -1.233 17.768 19.000 0.002 0.000 0.821 168 A HN 0.590 nan 8.150 nan 0.000 0.457 169 S N -0.536 115.198 115.700 0.056 0.000 2.345 169 S HA -0.162 4.308 4.470 0.000 0.000 0.219 169 S C 2.065 176.724 174.600 0.099 0.000 1.031 169 S CA 1.106 59.341 58.200 0.058 0.000 0.984 169 S CB -0.547 62.677 63.200 0.041 0.000 0.874 169 S HN 0.600 nan 8.310 nan 0.000 0.451 170 R N 0.703 121.287 120.500 0.139 0.000 2.117 170 R HA -0.041 4.299 4.340 0.000 0.000 0.243 170 R C 2.445 178.925 176.300 0.300 0.000 1.143 170 R CA 1.436 57.676 56.100 0.233 0.000 0.968 170 R CB -0.819 29.641 30.300 0.268 0.000 0.863 170 R HN 0.410 nan 8.270 nan 0.000 0.444 171 L N 1.471 122.795 121.223 0.169 0.000 1.989 171 L HA -0.262 4.078 4.340 0.000 0.000 0.211 171 L C 2.326 179.280 176.870 0.140 0.000 1.071 171 L CA 2.002 56.917 54.840 0.125 0.000 0.749 171 L CB -0.860 41.223 42.059 0.040 0.000 0.890 171 L HN 0.321 nan 8.230 nan 0.000 0.431 172 Q N -0.577 119.280 119.800 0.095 0.000 2.079 172 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 172 Q C 1.592 177.627 176.000 0.059 0.000 0.974 172 Q CA 1.773 57.615 55.803 0.065 0.000 0.840 172 Q CB 0.209 28.973 28.738 0.042 0.000 0.898 172 Q HN 0.615 nan 8.270 nan 0.000 0.430 173 N N 0.392 119.129 118.700 0.062 0.000 2.349 173 N HA -0.086 4.654 4.740 0.000 0.000 0.216 173 N C 1.488 176.990 175.510 -0.013 0.000 1.025 173 N CA 0.824 53.887 53.050 0.022 0.000 1.074 173 N CB -0.811 37.685 38.487 0.015 0.000 1.323 173 N HN 0.193 nan 8.380 nan 0.000 0.560 174 E N -0.271 119.908 120.200 -0.035 0.000 2.279 174 E HA -0.168 4.182 4.350 0.000 0.000 0.205 174 E C -0.022 176.199 176.600 -0.632 0.000 1.028 174 E CA 1.377 57.600 56.400 -0.294 0.000 0.830 174 E CB -0.084 29.474 29.700 -0.236 0.000 0.736 174 E HN 0.321 nan 8.360 nan 0.000 0.478 175 F N -1.678 118.267 119.950 -0.008 0.000 2.837 175 F HA 0.418 4.945 4.527 0.000 0.000 0.328 175 F C 0.206 175.998 175.800 -0.013 0.000 1.173 175 F CA -0.019 57.973 58.000 -0.014 0.000 1.160 175 F CB 0.589 39.575 39.000 -0.023 0.000 1.115 175 F HN -0.152 nan 8.300 nan 0.000 0.512 176 A N 0.627 123.509 122.820 0.104 0.000 2.364 176 A HA 0.084 4.404 4.320 0.000 0.000 0.288 176 A C 1.764 179.390 177.584 0.071 0.000 1.433 176 A CA 1.108 53.184 52.037 0.065 0.000 0.757 176 A CB -1.818 17.203 19.000 0.035 0.000 1.098 176 A HN 1.728 nan 8.150 nan 0.000 0.380 177 G N -0.622 108.224 108.800 0.077 0.000 2.233 177 G HA2 -0.343 3.617 3.960 0.000 0.000 0.270 177 G HA3 -0.343 3.617 3.960 0.000 0.000 0.270 177 G C 0.065 174.987 174.900 0.036 0.000 1.011 177 G CA 0.698 45.827 45.100 0.048 0.000 0.762 177 G HN 1.720 nan 8.290 nan 0.000 0.511 178 N N 0.611 119.346 118.700 0.058 0.000 2.527 178 N HA 0.284 5.024 4.740 0.000 0.000 0.236 178 N C 1.707 177.195 175.510 -0.036 0.000 0.999 178 N CA -0.751 52.315 53.050 0.027 0.000 0.935 178 N CB 0.278 38.802 38.487 0.062 0.000 1.132 178 N HN -0.008 nan 8.380 nan 0.000 0.511 179 I N 2.165 122.698 120.570 -0.063 0.000 2.069 179 I HA -0.295 3.875 4.170 0.000 0.000 0.237 179 I C 2.163 178.184 176.117 -0.161 0.000 1.053 179 I CA 1.139 62.366 61.300 -0.121 0.000 1.311 179 I CB -1.538 36.407 38.000 -0.092 0.000 1.030 179 I HN 0.465 nan 8.210 nan 0.000 0.398 180 S N 1.278 116.915 115.700 -0.106 0.000 2.389 180 S HA -0.276 4.194 4.470 0.000 0.000 0.231 180 S C 2.206 176.726 174.600 -0.132 0.000 1.052 180 S CA 1.735 59.874 58.200 -0.101 0.000 1.053 180 S CB -0.674 62.494 63.200 -0.055 0.000 0.886 180 S HN 0.611 nan 8.310 nan 0.000 0.456 181 A N 1.590 124.341 122.820 -0.115 0.000 1.841 181 A HA -0.041 4.279 4.320 0.000 0.000 0.216 181 A C 2.151 179.442 177.584 -0.488 0.000 1.199 181 A CA 1.519 53.490 52.037 -0.110 0.000 0.621 181 A CB -1.004 18.082 19.000 0.143 0.000 0.835 181 A HN 0.442 nan 8.150 nan 0.000 0.445 182 L N -0.748 119.992 121.223 -0.806 0.000 2.013 182 L HA -0.262 4.078 4.340 0.000 0.000 0.212 182 L C 2.961 179.456 176.870 -0.626 0.000 1.073 182 L CA 1.650 55.833 54.840 -1.094 0.000 0.753 182 L CB -0.506 41.111 42.059 -0.738 0.000 0.890 182 L HN 0.475 nan 8.230 nan 0.000 0.432 183 A N -0.421 122.142 122.820 -0.427 0.000 1.892 183 A HA -0.290 4.030 4.320 0.000 0.000 0.218 183 A C 1.936 179.383 177.584 -0.230 0.000 1.188 183 A CA 2.153 54.004 52.037 -0.310 0.000 0.631 183 A CB -0.739 18.130 19.000 -0.219 0.000 0.822 183 A HN 0.519 nan 8.150 nan 0.000 0.447 184 D N -0.148 120.138 120.400 -0.190 0.000 2.117 184 D HA -0.086 4.555 4.640 0.000 0.000 0.197 184 D C 2.335 178.574 176.300 -0.102 0.000 0.987 184 D CA 1.464 55.398 54.000 -0.110 0.000 0.829 184 D CB -0.376 40.387 40.800 -0.061 0.000 0.961 184 D HN 0.424 nan 8.370 nan 0.000 0.460 185 A N 1.675 124.398 122.820 -0.162 0.000 1.859 185 A HA -0.209 4.111 4.320 0.000 0.000 0.217 185 A C 1.986 179.525 177.584 -0.075 0.000 1.198 185 A CA 1.486 53.471 52.037 -0.086 0.000 0.629 185 A CB -0.442 18.432 19.000 -0.210 0.000 0.830 185 A HN 0.095 nan 8.150 nan 0.000 0.446 186 E N -0.577 119.529 120.200 -0.156 0.000 2.482 186 E HA -0.084 4.266 4.350 0.000 0.000 0.196 186 E C 0.073 176.635 176.600 -0.063 0.000 1.047 186 E CA 0.355 56.699 56.400 -0.093 0.000 0.869 186 E CB -0.568 29.027 29.700 -0.175 0.000 0.836 186 E HN 0.731 nan 8.360 nan 0.000 0.520 187 N N 0.383 119.035 118.700 -0.079 0.000 2.671 187 N HA -0.208 4.532 4.740 0.000 0.000 0.261 187 N C -1.248 174.233 175.510 -0.048 0.000 1.053 187 N CA 0.176 53.195 53.050 -0.052 0.000 0.732 187 N CB -1.015 37.459 38.487 -0.022 0.000 0.887 187 N HN 0.049 nan 8.380 nan 0.000 0.546 188 I N -2.344 118.180 120.570 -0.077 0.000 2.828 188 I HA 0.322 4.492 4.170 0.000 0.000 0.295 188 I C 0.356 176.422 176.117 -0.084 0.000 1.459 188 I CA -0.950 60.313 61.300 -0.061 0.000 1.015 188 I CB 1.128 39.103 38.000 -0.040 0.000 1.345 188 I HN 0.032 nan 8.210 nan 0.000 0.449 189 S N 2.497 118.163 115.700 -0.056 0.000 2.553 189 S HA 0.047 4.517 4.470 0.000 0.000 0.293 189 S C 1.371 175.921 174.600 -0.083 0.000 1.296 189 S CA 0.419 58.585 58.200 -0.057 0.000 1.046 189 S CB 0.396 63.575 63.200 -0.033 0.000 0.810 189 S HN 0.757 nan 8.310 nan 0.000 0.505 190 R N 2.729 123.179 120.500 -0.084 0.000 2.081 190 R HA -0.100 4.240 4.340 0.000 0.000 0.235 190 R C 2.438 178.692 176.300 -0.076 0.000 1.131 190 R CA 1.795 57.835 56.100 -0.101 0.000 0.960 190 R CB -0.315 29.937 30.300 -0.081 0.000 0.856 190 R HN 0.706 nan 8.270 nan 0.000 0.436 191 K N 0.629 121.001 120.400 -0.046 0.000 2.077 191 K HA -0.243 4.077 4.320 0.000 0.000 0.213 191 K C 1.921 178.513 176.600 -0.013 0.000 1.051 191 K CA 1.813 58.085 56.287 -0.025 0.000 0.929 191 K CB -0.182 32.308 32.500 -0.016 0.000 0.715 191 K HN -0.019 nan 8.250 nan 0.000 0.451 192 I N 1.466 122.030 120.570 -0.009 0.000 2.091 192 I HA -0.333 3.837 4.170 0.000 0.000 0.239 192 I C 2.145 178.304 176.117 0.069 0.000 1.061 192 I CA 1.457 62.778 61.300 0.034 0.000 1.317 192 I CB -0.336 37.692 38.000 0.047 0.000 1.031 192 I HN 0.251 nan 8.210 nan 0.000 0.401 193 I N -0.512 120.035 120.570 -0.037 0.000 2.194 193 I HA -0.377 3.793 4.170 0.000 0.000 0.246 193 I C 2.421 178.558 176.117 0.033 0.000 1.093 193 I CA 1.779 63.027 61.300 -0.087 0.000 1.355 193 I CB -0.957 36.819 38.000 -0.373 0.000 1.046 193 I HN 0.308 nan 8.210 nan 0.000 0.413 194 T N 0.423 114.972 114.554 -0.008 0.000 2.643 194 T HA -0.173 4.177 4.350 0.000 0.000 0.264 194 T C 2.058 176.775 174.700 0.028 0.000 1.045 194 T CA 1.387 63.489 62.100 0.004 0.000 1.155 194 T CB -0.180 68.682 68.868 -0.010 0.000 0.863 194 T HN 0.290 nan 8.240 nan 0.000 0.420 195 R N -0.077 120.441 120.500 0.031 0.000 2.096 195 R HA -0.109 4.231 4.340 0.000 0.000 0.240 195 R C 2.818 179.138 176.300 0.034 0.000 1.139 195 R CA 1.679 57.797 56.100 0.030 0.000 0.952 195 R CB -0.823 29.492 30.300 0.026 0.000 0.854 195 R HN 0.400 nan 8.270 nan 0.000 0.436 196 C N 0.373 119.711 119.300 0.063 0.000 2.436 196 C HA -0.066 4.394 4.460 0.000 0.000 0.277 196 C C 2.598 177.591 174.990 0.004 0.000 1.241 196 C CA 0.415 59.450 59.018 0.029 0.000 1.721 196 C CB -0.779 26.983 27.740 0.036 0.000 2.043 196 C HN 0.453 nan 8.230 nan 0.000 0.472 197 I N 1.581 122.185 120.570 0.057 0.000 2.151 197 I HA -0.258 3.912 4.170 0.000 0.000 0.243 197 I C 2.183 178.292 176.117 -0.012 0.000 1.080 197 I CA 1.601 62.910 61.300 0.016 0.000 1.339 197 I CB -0.665 37.361 38.000 0.043 0.000 1.039 197 I HN 0.470 nan 8.210 nan 0.000 0.409 198 N N 0.243 118.948 118.700 0.009 0.000 2.223 198 N HA -0.136 4.605 4.740 0.000 0.000 0.185 198 N C 1.801 177.323 175.510 0.020 0.000 1.016 198 N CA 1.647 54.706 53.050 0.015 0.000 0.863 198 N CB -0.470 38.032 38.487 0.024 0.000 0.983 198 N HN 0.365 nan 8.380 nan 0.000 0.429 199 T N 1.062 115.625 114.554 0.015 0.000 2.746 199 T HA -0.043 4.307 4.350 0.000 0.000 0.267 199 T C 1.919 176.665 174.700 0.077 0.000 1.039 199 T CA 1.273 63.403 62.100 0.049 0.000 1.142 199 T CB -0.227 68.663 68.868 0.037 0.000 0.866 199 T HN 0.340 nan 8.240 nan 0.000 0.444 200 A N 1.288 124.038 122.820 -0.117 0.000 2.121 200 A HA -0.029 4.291 4.320 0.000 0.000 0.218 200 A C 2.086 179.589 177.584 -0.135 0.000 1.154 200 A CA 1.066 52.843 52.037 -0.432 0.000 0.679 200 A CB -0.364 18.323 19.000 -0.521 0.000 0.795 200 A HN 0.429 nan 8.150 nan 0.000 0.458 201 K N -0.485 119.904 120.400 -0.020 0.000 2.504 201 K HA 0.131 4.451 4.320 0.000 0.000 0.195 201 K C -0.135 176.513 176.600 0.080 0.000 1.036 201 K CA 0.016 56.317 56.287 0.024 0.000 0.984 201 K CB -0.225 32.290 32.500 0.025 0.000 0.788 201 K HN 0.446 nan 8.250 nan 0.000 0.488 202 L N 2.320 123.629 121.223 0.144 0.000 2.426 202 L HA 0.125 4.465 4.340 0.000 0.000 0.271 202 L C -2.157 174.806 176.870 0.154 0.000 1.169 202 L CA -2.125 52.797 54.840 0.137 0.000 0.836 202 L CB 0.144 42.281 42.059 0.130 0.000 1.112 202 L HN -0.203 nan 8.230 nan 0.000 0.465 203 P HA -0.017 nan 4.420 nan 0.000 0.264 203 P C 0.018 177.339 177.300 0.035 0.000 1.183 203 P CA -0.195 62.934 63.100 0.048 0.000 0.763 203 P CB 0.447 32.149 31.700 0.003 0.000 0.807 204 K N 1.947 122.375 120.400 0.045 0.000 2.034 204 K HA -0.184 4.136 4.320 0.000 0.000 0.214 204 K C 1.929 178.515 176.600 -0.022 0.000 1.051 204 K CA 2.380 58.663 56.287 -0.007 0.000 0.931 204 K CB -1.577 30.936 32.500 0.022 0.000 0.715 204 K HN 0.619 nan 8.250 nan 0.000 0.446 205 S N 1.229 116.946 115.700 0.028 0.000 2.387 205 S HA -0.142 4.328 4.470 0.000 0.000 0.230 205 S C 2.321 176.987 174.600 0.111 0.000 1.035 205 S CA 1.654 59.923 58.200 0.115 0.000 1.014 205 S CB -0.975 62.297 63.200 0.120 0.000 0.836 205 S HN 0.055 nan 8.310 nan 0.000 0.466 206 V N 1.805 121.723 119.914 0.007 0.000 2.343 206 V HA -0.135 3.985 4.120 0.000 0.000 0.247 206 V C 2.667 178.793 176.094 0.054 0.000 1.051 206 V CA 1.688 63.973 62.300 -0.024 0.000 1.036 206 V CB -0.828 30.968 31.823 -0.045 0.000 0.654 206 V HN 0.499 nan 8.190 nan 0.000 0.451 207 V N 0.480 120.369 119.914 -0.041 0.000 2.490 207 V HA -0.215 3.905 4.120 0.000 0.000 0.250 207 V C 2.672 178.801 176.094 0.059 0.000 1.061 207 V CA 1.733 63.969 62.300 -0.106 0.000 1.064 207 V CB -1.236 30.253 31.823 -0.558 0.000 0.670 207 V HN 0.553 nan 8.190 nan 0.000 0.461 208 A N -0.124 122.728 122.820 0.052 0.000 2.070 208 A HA -0.133 4.187 4.320 0.000 0.000 0.220 208 A C 2.017 179.688 177.584 0.145 0.000 1.159 208 A CA 1.383 53.496 52.037 0.126 0.000 0.656 208 A CB -0.501 18.612 19.000 0.189 0.000 0.800 208 A HN 0.443 nan 8.150 nan 0.000 0.453 209 L N -1.435 119.777 121.223 -0.018 0.000 2.353 209 L HA 0.024 4.364 4.340 0.000 0.000 0.220 209 L C -0.073 176.575 176.870 -0.369 0.000 1.133 209 L CA 1.076 55.718 54.840 -0.330 0.000 0.798 209 L CB -0.741 40.955 42.059 -0.605 0.000 0.922 209 L HN 0.316 nan 8.230 nan 0.000 0.445 210 F N -1.629 118.288 119.950 -0.056 0.000 2.421 210 F HA 0.244 4.771 4.527 0.000 0.000 0.337 210 F C 1.751 177.555 175.800 0.006 0.000 1.105 210 F CA -0.277 57.706 58.000 -0.028 0.000 1.049 210 F CB 0.971 39.933 39.000 -0.063 0.000 1.139 210 F HN -0.113 nan 8.300 nan 0.000 0.479 211 S N 1.123 116.939 115.700 0.193 0.000 2.359 211 S HA -0.267 4.203 4.470 0.000 0.000 0.223 211 S C 0.473 175.192 174.600 0.198 0.000 1.039 211 S CA 1.551 59.845 58.200 0.156 0.000 1.042 211 S CB -0.698 62.583 63.200 0.135 0.000 0.915 211 S HN 0.738 nan 8.310 nan 0.000 0.439 212 H N 3.032 122.165 119.070 0.105 0.000 2.547 212 H HA 0.447 5.003 4.556 0.000 0.000 0.342 212 H C -2.079 173.269 175.328 0.034 0.000 1.048 212 H CA -2.123 53.959 56.048 0.057 0.000 1.204 212 H CB 1.923 31.708 29.762 0.038 0.000 1.493 212 H HN -0.100 nan 8.280 nan 0.000 0.511 213 P HA -0.153 nan 4.420 nan 0.000 0.218 213 P C 1.243 178.207 177.300 -0.561 0.000 1.146 213 P CA 1.741 64.556 63.100 -0.475 0.000 0.820 213 P CB -0.061 31.416 31.700 -0.370 0.000 0.778 214 G N 0.189 108.425 108.800 -0.940 0.000 2.586 214 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 214 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 214 G C 1.340 176.144 174.900 -0.160 0.000 1.128 214 G CA 0.201 45.081 45.100 -0.367 0.000 0.774 214 G HN 0.362 nan 8.290 nan 0.000 0.543 215 E N -1.089 118.997 120.200 -0.189 0.000 2.481 215 E HA 0.096 4.446 4.350 0.000 0.000 0.195 215 E C 0.092 176.465 176.600 -0.379 0.000 1.047 215 E CA -0.385 55.947 56.400 -0.113 0.000 0.867 215 E CB 0.268 30.042 29.700 0.125 0.000 0.858 215 E HN 0.278 nan 8.360 nan 0.000 0.513 216 L N 1.966 122.815 121.223 -0.625 0.000 2.255 216 L HA 0.143 4.483 4.340 0.000 0.000 0.289 216 L C -0.033 176.651 176.870 -0.310 0.000 1.046 216 L CA -0.561 53.857 54.840 -0.703 0.000 0.816 216 L CB 0.831 42.373 42.059 -0.862 0.000 1.197 216 L HN -0.147 nan 8.230 nan 0.000 0.427 217 S N 3.611 119.194 115.700 -0.195 0.000 2.576 217 S HA 0.418 4.888 4.470 0.000 0.000 0.276 217 S C 1.475 176.033 174.600 -0.071 0.000 1.339 217 S CA -0.170 57.971 58.200 -0.098 0.000 1.039 217 S CB 1.194 64.362 63.200 -0.053 0.000 0.902 217 S HN 0.889 nan 8.310 nan 0.000 0.516 218 A N 2.498 125.292 122.820 -0.044 0.000 1.948 218 A HA -0.170 4.150 4.320 0.000 0.000 0.220 218 A C 2.329 179.907 177.584 -0.010 0.000 1.177 218 A CA 1.807 53.831 52.037 -0.021 0.000 0.636 218 A CB -0.744 18.253 19.000 -0.005 0.000 0.815 218 A HN 0.925 nan 8.150 nan 0.000 0.449 219 R N -0.729 119.764 120.500 -0.010 0.000 2.066 219 R HA -0.055 4.285 4.340 0.000 0.000 0.232 219 R C 2.475 178.776 176.300 0.002 0.000 1.131 219 R CA 1.677 57.777 56.100 -0.001 0.000 0.955 219 R CB -0.231 30.070 30.300 0.001 0.000 0.851 219 R HN 0.499 nan 8.270 nan 0.000 0.432 220 S N -0.690 115.005 115.700 -0.008 0.000 2.395 220 S HA -0.012 4.458 4.470 0.000 0.000 0.225 220 S C 1.767 176.372 174.600 0.008 0.000 1.027 220 S CA 0.947 59.150 58.200 0.004 0.000 0.965 220 S CB -0.076 63.124 63.200 -0.001 0.000 0.812 220 S HN 0.632 nan 8.310 nan 0.000 0.482 221 G N 1.925 110.714 108.800 -0.018 0.000 2.459 221 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 1.172 176.091 174.900 0.031 0.000 1.183 221 G CA 1.118 46.218 45.100 0.000 0.000 0.776 221 G HN 0.486 nan 8.290 nan 0.000 0.552 222 D N 1.148 121.562 120.400 0.024 0.000 2.106 222 D HA -0.173 4.467 4.640 0.000 0.000 0.191 222 D C 2.799 179.124 176.300 0.041 0.000 0.997 222 D CA 1.659 55.677 54.000 0.030 0.000 0.834 222 D CB -0.305 40.507 40.800 0.021 0.000 0.956 222 D HN 0.228 nan 8.370 nan 0.000 0.448 223 A N 0.605 123.449 122.820 0.039 0.000 1.908 223 A HA -0.183 4.137 4.320 0.000 0.000 0.218 223 A C 2.251 179.883 177.584 0.080 0.000 1.181 223 A CA 1.221 53.286 52.037 0.047 0.000 0.627 223 A CB -0.766 18.258 19.000 0.040 0.000 0.818 223 A HN 0.356 nan 8.150 nan 0.000 0.445 224 L N -0.462 120.821 121.223 0.099 0.000 1.976 224 L HA -0.185 4.155 4.340 0.000 0.000 0.209 224 L C 2.583 179.575 176.870 0.203 0.000 1.071 224 L CA 2.404 57.346 54.840 0.170 0.000 0.746 224 L CB -1.061 41.066 42.059 0.113 0.000 0.890 224 L HN 0.545 nan 8.230 nan 0.000 0.432 225 Q N 0.273 120.148 119.800 0.126 0.000 2.012 225 Q HA -0.302 4.038 4.340 0.000 0.000 0.211 225 Q C 2.238 178.312 176.000 0.124 0.000 1.009 225 Q CA 2.469 58.342 55.803 0.116 0.000 0.866 225 Q CB -0.246 28.536 28.738 0.073 0.000 0.945 225 Q HN 0.522 nan 8.270 nan 0.000 0.414 226 K N -0.108 120.343 120.400 0.084 0.000 2.001 226 K HA -0.160 4.160 4.320 0.000 0.000 0.214 226 K C 2.158 178.785 176.600 0.044 0.000 1.050 226 K CA 1.562 57.882 56.287 0.054 0.000 0.934 226 K CB -0.422 32.097 32.500 0.031 0.000 0.718 226 K HN 0.333 nan 8.250 nan 0.000 0.443 227 A N 0.484 123.330 122.820 0.044 0.000 1.986 227 A HA -0.160 4.160 4.320 0.000 0.000 0.220 227 A C 1.495 178.955 177.584 -0.206 0.000 1.171 227 A CA 1.454 53.450 52.037 -0.068 0.000 0.640 227 A CB -0.493 18.477 19.000 -0.051 0.000 0.811 227 A HN 0.297 nan 8.150 nan 0.000 0.451 228 F N 0.004 119.958 119.950 0.007 0.000 2.647 228 F HA 0.168 4.695 4.527 0.000 0.000 0.300 228 F C 0.732 176.538 175.800 0.009 0.000 1.106 228 F CA -0.164 57.841 58.000 0.008 0.000 1.313 228 F CB 0.085 39.091 39.000 0.010 0.000 1.007 228 F HN -0.135 nan 8.300 nan 0.000 0.536 229 T N 1.180 115.802 114.554 0.113 0.000 2.928 229 T HA -0.032 4.318 4.350 0.000 0.000 0.305 229 T C 0.289 175.025 174.700 0.060 0.000 1.035 229 T CA 0.309 62.456 62.100 0.079 0.000 1.145 229 T CB 0.222 69.116 68.868 0.043 0.000 0.963 229 T HN 0.254 nan 8.240 nan 0.000 0.545 230 D N 1.740 122.177 120.400 0.061 0.000 2.870 230 D HA -0.139 4.501 4.640 0.000 0.000 0.228 230 D C 0.437 176.775 176.300 0.062 0.000 1.147 230 D CA 1.074 55.102 54.000 0.048 0.000 0.757 230 D CB -0.583 40.232 40.800 0.025 0.000 1.091 230 D HN 0.670 nan 8.370 nan 0.000 0.429 231 K N -0.795 119.671 120.400 0.110 0.000 2.702 231 K HA 0.043 4.363 4.320 0.000 0.000 0.182 231 K C 1.221 177.943 176.600 0.204 0.000 1.167 231 K CA -0.090 56.293 56.287 0.160 0.000 1.128 231 K CB 0.908 33.520 32.500 0.187 0.000 0.838 231 K HN 0.048 nan 8.250 nan 0.000 0.491 232 E N 1.830 122.107 120.200 0.129 0.000 2.114 232 E HA -0.264 4.086 4.350 0.000 0.000 0.199 232 E C 1.371 178.000 176.600 0.050 0.000 1.008 232 E CA 1.601 58.048 56.400 0.079 0.000 0.810 232 E CB 0.310 30.042 29.700 0.054 0.000 0.739 232 E HN 0.153 nan 8.360 nan 0.000 0.456 233 E N 0.890 121.124 120.200 0.057 0.000 2.023 233 E HA -0.216 4.134 4.350 0.000 0.000 0.196 233 E C 2.218 178.844 176.600 0.044 0.000 1.003 233 E CA 0.981 57.406 56.400 0.041 0.000 0.809 233 E CB -0.696 29.029 29.700 0.042 0.000 0.755 233 E HN 0.394 nan 8.360 nan 0.000 0.449 234 L N 0.712 121.989 121.223 0.091 0.000 1.997 234 L HA -0.250 4.090 4.340 0.000 0.000 0.216 234 L C 2.614 179.515 176.870 0.052 0.000 1.074 234 L CA 1.385 56.300 54.840 0.125 0.000 0.763 234 L CB -0.403 41.802 42.059 0.243 0.000 0.890 234 L HN 0.231 nan 8.230 nan 0.000 0.434 235 L N -0.198 120.996 121.223 -0.048 0.000 1.989 235 L HA -0.326 4.014 4.340 0.000 0.000 0.211 235 L C 2.714 179.443 176.870 -0.235 0.000 1.071 235 L CA 1.888 56.457 54.840 -0.451 0.000 0.749 235 L CB -0.322 41.382 42.059 -0.590 0.000 0.890 235 L HN 0.340 nan 8.230 nan 0.000 0.431 236 K N -0.643 119.689 120.400 -0.113 0.000 2.044 236 K HA -0.270 4.050 4.320 0.000 0.000 0.210 236 K C 2.081 178.659 176.600 -0.036 0.000 1.049 236 K CA 1.995 58.247 56.287 -0.058 0.000 0.927 236 K CB -0.190 32.298 32.500 -0.019 0.000 0.713 236 K HN 0.443 nan 8.250 nan 0.000 0.443 237 Q N 0.293 120.080 119.800 -0.020 0.000 2.050 237 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 237 Q C 2.212 178.204 176.000 -0.014 0.000 0.980 237 Q CA 1.645 57.447 55.803 -0.003 0.000 0.840 237 Q CB -0.058 28.687 28.738 0.013 0.000 0.898 237 Q HN 0.176 nan 8.270 nan 0.000 0.424 238 Q N 0.290 120.069 119.800 -0.035 0.000 2.291 238 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 238 Q C 1.556 177.498 176.000 -0.096 0.000 0.976 238 Q CA 1.486 57.259 55.803 -0.050 0.000 0.875 238 Q CB -0.206 28.507 28.738 -0.041 0.000 0.927 238 Q HN 0.369 nan 8.270 nan 0.000 0.450 239 A N -0.174 122.580 122.820 -0.111 0.000 1.872 239 A HA -0.115 4.205 4.320 0.000 0.000 0.214 239 A C 2.257 179.812 177.584 -0.047 0.000 1.187 239 A CA 1.731 53.687 52.037 -0.136 0.000 0.614 239 A CB -1.044 17.893 19.000 -0.105 0.000 0.826 239 A HN 0.582 nan 8.150 nan 0.000 0.442 240 S N 0.646 116.381 115.700 0.059 0.000 2.399 240 S HA -0.243 4.227 4.470 0.000 0.000 0.231 240 S C 1.908 176.563 174.600 0.091 0.000 1.022 240 S CA 1.460 59.743 58.200 0.138 0.000 0.983 240 S CB -0.713 62.532 63.200 0.075 0.000 0.803 240 S HN 0.610 nan 8.310 nan 0.000 0.480 241 N N 2.458 121.175 118.700 0.028 0.000 2.013 241 N HA -0.086 4.654 4.740 0.000 0.000 0.195 241 N C 1.730 177.259 175.510 0.032 0.000 1.051 241 N CA 2.137 55.201 53.050 0.023 0.000 0.851 241 N CB -0.799 37.687 38.487 -0.001 0.000 1.044 241 N HN 0.552 nan 8.380 nan 0.000 0.422 242 L N -0.107 121.089 121.223 -0.044 0.000 2.265 242 L HA -0.158 4.182 4.340 0.000 0.000 0.215 242 L C 2.430 179.320 176.870 0.033 0.000 1.117 242 L CA 0.774 55.575 54.840 -0.065 0.000 0.782 242 L CB -0.593 41.244 42.059 -0.370 0.000 0.914 242 L HN 0.339 nan 8.230 nan 0.000 0.441 243 H N 0.450 119.533 119.070 0.021 0.000 2.333 243 H HA -0.098 4.458 4.556 0.000 0.000 0.302 243 H C 2.116 177.471 175.328 0.046 0.000 1.075 243 H CA 1.375 57.442 56.048 0.031 0.000 1.348 243 H CB 0.120 29.880 29.762 -0.003 0.000 1.393 243 H HN 0.432 nan 8.280 nan 0.000 0.509 244 E N 0.688 120.990 120.200 0.170 0.000 2.118 244 E HA -0.186 4.164 4.350 0.000 0.000 0.195 244 E C 2.229 178.881 176.600 0.086 0.000 0.992 244 E CA 0.775 57.234 56.400 0.098 0.000 0.804 244 E CB -0.024 29.717 29.700 0.068 0.000 0.741 244 E HN 0.567 nan 8.360 nan 0.000 0.458 245 Q N 0.834 120.704 119.800 0.117 0.000 2.050 245 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 245 Q C 2.142 178.157 176.000 0.026 0.000 0.980 245 Q CA 1.569 57.430 55.803 0.098 0.000 0.840 245 Q CB -0.278 28.589 28.738 0.215 0.000 0.898 245 Q HN 0.302 nan 8.270 nan 0.000 0.424 246 K N 0.625 121.071 120.400 0.076 0.000 2.486 246 K HA -0.048 4.272 4.320 0.000 0.000 0.194 246 K C 1.705 178.309 176.600 0.006 0.000 1.033 246 K CA 0.959 57.230 56.287 -0.026 0.000 1.004 246 K CB 0.074 32.612 32.500 0.063 0.000 0.798 246 K HN -0.100 nan 8.250 nan 0.000 0.495 247 K N 1.371 121.796 120.400 0.041 0.000 2.305 247 K HA 0.088 4.408 4.320 0.000 0.000 0.199 247 K C 1.484 178.085 176.600 0.001 0.000 1.047 247 K CA 0.793 57.096 56.287 0.027 0.000 0.976 247 K CB 0.093 32.616 32.500 0.038 0.000 0.765 247 K HN 0.238 nan 8.250 nan 0.000 0.474 248 A N -0.321 122.494 122.820 -0.008 0.000 2.337 248 A HA 0.396 4.716 4.320 0.000 0.000 0.227 248 A C 1.168 178.723 177.584 -0.048 0.000 1.259 248 A CA 0.292 52.316 52.037 -0.022 0.000 0.870 248 A CB -0.526 18.465 19.000 -0.015 0.000 0.927 248 A HN 0.463 nan 8.150 nan 0.000 0.497 249 G N -1.366 107.397 108.800 -0.062 0.000 2.176 249 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 249 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 249 G C 0.249 175.060 174.900 -0.149 0.000 0.979 249 G CA 0.099 45.148 45.100 -0.085 0.000 0.641 249 G HN 0.777 nan 8.290 nan 0.000 0.530 250 V N 1.288 121.074 119.914 -0.214 0.000 2.811 250 V HA 0.525 4.645 4.120 0.000 0.000 0.302 250 V C 0.897 176.649 176.094 -0.570 0.000 1.063 250 V CA 0.227 62.294 62.300 -0.388 0.000 1.088 250 V CB 1.532 33.066 31.823 -0.480 0.000 0.982 250 V HN 0.309 nan 8.190 nan 0.000 0.485 251 I N 4.939 125.153 120.570 -0.595 0.000 2.493 251 I HA 0.439 4.609 4.170 0.000 0.000 0.279 251 I C -0.688 175.180 176.117 -0.415 0.000 1.045 251 I CA -0.038 60.975 61.300 -0.478 0.000 1.106 251 I CB 0.766 38.641 38.000 -0.208 0.000 1.216 251 I HN 0.502 nan 8.210 nan 0.000 0.459 252 F N 4.149 124.055 119.950 -0.072 0.000 2.572 252 F HA 0.782 5.309 4.527 0.000 0.000 0.342 252 F C 0.309 176.055 175.800 -0.089 0.000 1.064 252 F CA -0.926 57.028 58.000 -0.077 0.000 1.008 252 F CB 1.029 39.968 39.000 -0.101 0.000 1.303 252 F HN 0.296 nan 8.300 nan 0.000 0.492 253 E N 0.880 121.181 120.200 0.168 0.000 2.393 253 E HA 0.575 4.925 4.350 0.000 0.000 0.273 253 E C 0.212 176.846 176.600 0.057 0.000 0.918 253 E CA -0.522 55.927 56.400 0.082 0.000 0.773 253 E CB 1.472 31.219 29.700 0.079 0.000 1.275 253 E HN 0.844 nan 8.360 nan 0.000 0.451 254 A N 2.628 125.514 122.820 0.111 0.000 2.557 254 A HA -0.423 3.897 4.320 0.000 0.000 0.260 254 A C 1.548 179.248 177.584 0.195 0.000 2.292 254 A CA 2.842 55.056 52.037 0.295 0.000 1.035 254 A CB -1.923 17.244 19.000 0.277 0.000 0.477 254 A HN 0.898 nan 8.150 nan 0.000 0.426 255 D N -0.940 119.544 120.400 0.140 0.000 2.218 255 D HA -0.212 4.428 4.640 0.000 0.000 0.194 255 D C 1.893 178.224 176.300 0.052 0.000 1.007 255 D CA 1.882 55.936 54.000 0.090 0.000 0.879 255 D CB -0.326 40.514 40.800 0.066 0.000 0.918 255 D HN 0.759 nan 8.370 nan 0.000 0.449 256 E N -0.559 119.661 120.200 0.033 0.000 2.152 256 E HA -0.107 4.243 4.350 0.000 0.000 0.192 256 E C 2.141 178.673 176.600 -0.113 0.000 0.983 256 E CA 0.642 57.041 56.400 -0.002 0.000 0.818 256 E CB 0.222 29.958 29.700 0.061 0.000 0.758 256 E HN 0.093 nan 8.360 nan 0.000 0.467 257 V N 2.653 122.453 119.914 -0.190 0.000 2.223 257 V HA -0.296 3.824 4.120 0.000 0.000 0.244 257 V C 2.586 178.569 176.094 -0.185 0.000 1.045 257 V CA 2.076 64.148 62.300 -0.380 0.000 1.000 257 V CB -0.893 30.537 31.823 -0.655 0.000 0.635 257 V HN 0.514 nan 8.190 nan 0.000 0.445 258 I N -0.531 120.043 120.570 0.007 0.000 2.248 258 I HA -0.245 3.925 4.170 0.000 0.000 0.248 258 I C 2.251 178.384 176.117 0.026 0.000 1.107 258 I CA 2.327 63.667 61.300 0.066 0.000 1.373 258 I CB -1.308 36.767 38.000 0.125 0.000 1.055 258 I HN 0.306 nan 8.210 nan 0.000 0.418 259 T N 2.056 116.612 114.554 0.002 0.000 2.812 259 T HA 0.044 4.394 4.350 0.000 0.000 0.264 259 T C 2.051 176.741 174.700 -0.017 0.000 1.042 259 T CA 1.315 63.418 62.100 0.005 0.000 1.140 259 T CB -0.294 68.577 68.868 0.005 0.000 0.870 259 T HN 0.316 nan 8.240 nan 0.000 0.445 260 L N 0.545 121.720 121.223 -0.081 0.000 1.994 260 L HA -0.072 4.268 4.340 0.000 0.000 0.208 260 L C 2.493 179.323 176.870 -0.067 0.000 1.071 260 L CA 0.754 55.529 54.840 -0.107 0.000 0.745 260 L CB -0.612 41.296 42.059 -0.251 0.000 0.892 260 L HN 0.205 nan 8.230 nan 0.000 0.431 261 L N -0.171 120.999 121.223 -0.088 0.000 1.997 261 L HA -0.274 4.066 4.340 0.000 0.000 0.216 261 L C 2.639 179.615 176.870 0.176 0.000 1.074 261 L CA 2.343 57.163 54.840 -0.034 0.000 0.763 261 L CB -1.865 40.144 42.059 -0.084 0.000 0.890 261 L HN 0.337 nan 8.230 nan 0.000 0.434 262 T N -0.430 114.238 114.554 0.190 0.000 2.821 262 T HA -0.139 4.211 4.350 0.000 0.000 0.267 262 T C 2.064 176.825 174.700 0.103 0.000 1.046 262 T CA 1.403 63.629 62.100 0.211 0.000 1.139 262 T CB -0.291 68.649 68.868 0.120 0.000 0.871 262 T HN 0.588 nan 8.240 nan 0.000 0.454 263 S N 1.931 117.669 115.700 0.063 0.000 2.399 263 S HA -0.210 4.260 4.470 0.000 0.000 0.235 263 S C 2.080 176.701 174.600 0.035 0.000 1.063 263 S CA 1.520 59.740 58.200 0.033 0.000 1.070 263 S CB -1.381 61.831 63.200 0.020 0.000 0.904 263 S HN 0.324 nan 8.310 nan 0.000 0.456 264 V N 2.414 122.371 119.914 0.073 0.000 2.250 264 V HA -0.214 3.906 4.120 0.000 0.000 0.253 264 V C 2.566 178.671 176.094 0.019 0.000 1.065 264 V CA 2.065 64.409 62.300 0.073 0.000 1.039 264 V CB -0.924 30.998 31.823 0.165 0.000 0.647 264 V HN 0.493 nan 8.190 nan 0.000 0.446 265 L N -0.699 120.502 121.223 -0.038 0.000 2.201 265 L HA -0.011 4.329 4.340 0.000 0.000 0.212 265 L C 1.122 177.950 176.870 -0.070 0.000 1.105 265 L CA 1.228 55.999 54.840 -0.115 0.000 0.775 265 L CB -1.333 40.570 42.059 -0.262 0.000 0.913 265 L HN 0.390 nan 8.230 nan 0.000 0.440 266 K N 0.195 120.569 120.400 -0.043 0.000 2.339 266 K HA 0.131 4.451 4.320 0.000 0.000 0.286 266 K C 1.249 177.839 176.600 -0.016 0.000 1.050 266 K CA -0.157 56.113 56.287 -0.029 0.000 0.956 266 K CB 1.130 33.619 32.500 -0.018 0.000 0.990 266 K HN -0.089 nan 8.250 nan 0.000 0.475 267 T N 0.670 115.214 114.554 -0.017 0.000 2.915 267 T HA -0.164 4.186 4.350 0.000 0.000 0.269 267 T C 1.848 176.545 174.700 -0.005 0.000 1.071 267 T CA 1.211 63.304 62.100 -0.010 0.000 1.132 267 T CB 0.016 68.877 68.868 -0.011 0.000 0.878 267 T HN 0.645 nan 8.240 nan 0.000 0.479 268 S N 1.165 116.862 115.700 -0.006 0.000 2.534 268 S HA -0.177 4.293 4.470 0.000 0.000 0.217 268 S C 2.309 176.910 174.600 0.002 0.000 1.097 268 S CA 1.870 60.069 58.200 -0.002 0.000 1.288 268 S CB -0.953 62.245 63.200 -0.002 0.000 1.109 268 S HN 0.407 nan 8.310 nan 0.000 0.398 269 S N 1.018 116.720 115.700 0.003 0.000 2.440 269 S HA 0.145 4.615 4.470 0.000 0.000 0.238 269 S C 0.859 175.464 174.600 0.009 0.000 1.010 269 S CA 0.885 59.089 58.200 0.007 0.000 0.972 269 S CB -1.072 62.134 63.200 0.009 0.000 0.774 269 S HN 0.769 nan 8.310 nan 0.000 0.501 270 A N 0.000 122.824 122.820 0.007 0.000 2.254 270 A HA 0.000 4.320 4.320 0.000 0.000 0.244 270 A CA 0.000 52.043 52.037 0.010 0.000 0.836 270 A CB 0.000 19.005 19.000 0.008 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486