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_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 0.000 177.330 177.300 0.050 0.000 1.155 157 P CA 0.000 63.119 63.100 0.031 0.000 0.800 157 P CB 0.000 31.714 31.700 0.024 0.000 0.726 158 T N -1.316 113.253 114.554 0.026 0.000 2.904 158 T HA 0.546 4.896 4.350 0.000 0.000 0.290 158 T C 0.567 175.271 174.700 0.006 0.000 1.018 158 T CA 0.084 62.198 62.100 0.025 0.000 1.075 158 T CB 0.361 69.220 68.868 -0.015 0.000 0.986 158 T HN 0.676 nan 8.240 nan 0.000 0.523 159 S N 1.916 117.616 115.700 -0.000 0.000 2.592 159 S HA 0.508 4.978 4.470 0.000 0.000 0.271 159 S C 1.770 176.326 174.600 -0.073 0.000 1.326 159 S CA -0.506 57.660 58.200 -0.057 0.000 1.024 159 S CB 0.651 63.770 63.200 -0.136 0.000 0.921 159 S HN 1.183 nan 8.310 nan 0.000 0.527 160 A N 1.954 124.727 122.820 -0.079 0.000 1.873 160 A HA -0.125 4.195 4.320 0.000 0.000 0.218 160 A C 1.904 179.439 177.584 -0.082 0.000 1.193 160 A CA 2.006 53.991 52.037 -0.086 0.000 0.629 160 A CB -1.693 17.267 19.000 -0.067 0.000 0.826 160 A HN 1.073 nan 8.150 nan 0.000 0.447 161 Y N 0.846 121.047 120.300 -0.166 0.000 2.069 161 Y HA -0.310 4.240 4.550 0.000 0.000 0.278 161 Y C 2.361 178.181 175.900 -0.134 0.000 1.175 161 Y CA 2.477 60.491 58.100 -0.143 0.000 1.134 161 Y CB -0.526 37.844 38.460 -0.150 0.000 0.965 161 Y HN 0.541 nan 8.280 nan 0.000 0.498 162 E N -0.416 119.755 120.200 -0.048 0.000 2.033 162 E HA -0.286 4.064 4.350 0.000 0.000 0.199 162 E C 2.302 178.759 176.600 -0.239 0.000 1.011 162 E CA 1.706 58.036 56.400 -0.118 0.000 0.815 162 E CB -0.294 29.380 29.700 -0.042 0.000 0.755 162 E HN 0.449 nan 8.360 nan 0.000 0.451 163 R N 0.062 120.393 120.500 -0.281 0.000 2.113 163 R HA -0.186 4.154 4.340 0.000 0.000 0.244 163 R C 2.554 178.479 176.300 -0.626 0.000 1.142 163 R CA 1.349 57.137 56.100 -0.521 0.000 0.953 163 R CB -0.795 29.171 30.300 -0.556 0.000 0.860 163 R HN 0.283 nan 8.270 nan 0.000 0.438 164 G N 1.052 109.603 108.800 -0.416 0.000 2.476 164 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 164 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 164 G C 1.248 176.004 174.900 -0.240 0.000 1.164 164 G CA 0.724 45.653 45.100 -0.285 0.000 0.768 164 G HN 0.401 nan 8.290 nan 0.000 0.560 165 Q N -0.287 119.326 119.800 -0.312 0.000 2.124 165 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 165 Q C 2.566 178.495 176.000 -0.118 0.000 0.977 165 Q CA 1.116 56.784 55.803 -0.224 0.000 0.850 165 Q CB -0.170 28.418 28.738 -0.250 0.000 0.901 165 Q HN 0.519 nan 8.270 nan 0.000 0.429 166 R N 0.471 120.888 120.500 -0.138 0.000 2.061 166 R HA -0.133 4.207 4.340 0.000 0.000 0.230 166 R C 2.140 178.487 176.300 0.079 0.000 1.140 166 R CA 1.231 57.302 56.100 -0.049 0.000 0.940 166 R CB -0.359 29.886 30.300 -0.092 0.000 0.839 166 R HN 0.296 nan 8.270 nan 0.000 0.429 167 Y N 0.470 120.735 120.300 -0.059 0.000 2.069 167 Y HA -0.360 4.190 4.550 0.000 0.000 0.278 167 Y C 2.600 178.468 175.900 -0.053 0.000 1.175 167 Y CA 0.508 58.568 58.100 -0.066 0.000 1.134 167 Y CB -0.375 38.036 38.460 -0.081 0.000 0.965 167 Y HN 0.380 nan 8.280 nan 0.000 0.498 168 A N 0.672 123.562 122.820 0.116 0.000 1.869 168 A HA -0.342 3.978 4.320 0.000 0.000 0.218 168 A C 2.408 180.022 177.584 0.049 0.000 1.203 168 A CA 2.989 55.054 52.037 0.047 0.000 0.638 168 A CB -1.400 17.595 19.000 -0.008 0.000 0.831 168 A HN 0.583 nan 8.150 nan 0.000 0.450 169 S N -0.056 115.671 115.700 0.045 0.000 2.351 169 S HA -0.256 4.214 4.470 0.000 0.000 0.220 169 S C 1.997 176.653 174.600 0.093 0.000 1.035 169 S CA 1.405 59.637 58.200 0.052 0.000 1.031 169 S CB -0.709 62.514 63.200 0.038 0.000 0.928 169 S HN 0.598 nan 8.310 nan 0.000 0.433 170 R N 0.794 121.371 120.500 0.128 0.000 2.153 170 R HA -0.065 4.275 4.340 0.000 0.000 0.252 170 R C 2.421 178.889 176.300 0.281 0.000 1.158 170 R CA 1.587 57.820 56.100 0.221 0.000 0.975 170 R CB -0.832 29.605 30.300 0.228 0.000 0.871 170 R HN 0.442 nan 8.270 nan 0.000 0.450 171 L N 0.643 121.953 121.223 0.145 0.000 1.976 171 L HA -0.249 4.091 4.340 0.000 0.000 0.209 171 L C 2.727 179.674 176.870 0.128 0.000 1.071 171 L CA 1.666 56.574 54.840 0.113 0.000 0.746 171 L CB -0.436 41.643 42.059 0.034 0.000 0.890 171 L HN 0.328 nan 8.230 nan 0.000 0.432 172 Q N -0.243 119.608 119.800 0.085 0.000 2.061 172 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 172 Q C 1.701 177.737 176.000 0.060 0.000 0.984 172 Q CA 2.200 58.039 55.803 0.061 0.000 0.846 172 Q CB 0.126 28.888 28.738 0.040 0.000 0.902 172 Q HN 0.698 nan 8.270 nan 0.000 0.421 173 N N -0.927 117.812 118.700 0.065 0.000 2.531 173 N HA -0.130 4.610 4.740 0.000 0.000 0.223 173 N C 1.479 176.996 175.510 0.012 0.000 1.023 173 N CA 0.456 53.525 53.050 0.032 0.000 1.124 173 N CB -0.895 37.603 38.487 0.019 0.000 1.427 173 N HN 0.129 nan 8.380 nan 0.000 0.558 174 E N 0.003 120.209 120.200 0.009 0.000 2.301 174 E HA -0.160 4.190 4.350 0.000 0.000 0.202 174 E C -0.225 176.082 176.600 -0.488 0.000 1.017 174 E CA 1.285 57.579 56.400 -0.176 0.000 0.831 174 E CB -0.084 29.585 29.700 -0.051 0.000 0.742 174 E HN 0.414 nan 8.360 nan 0.000 0.491 175 F N -1.791 118.154 119.950 -0.009 0.000 2.802 175 F HA 0.403 4.930 4.527 0.000 0.000 0.346 175 F C 0.453 176.245 175.800 -0.013 0.000 1.229 175 F CA 0.072 58.064 58.000 -0.014 0.000 1.142 175 F CB 0.649 39.636 39.000 -0.022 0.000 1.146 175 F HN -0.053 nan 8.300 nan 0.000 0.510 176 A N 0.229 123.112 122.820 0.104 0.000 2.744 176 A HA 0.018 4.338 4.320 0.000 0.000 0.300 176 A C 1.795 179.423 177.584 0.073 0.000 1.512 176 A CA 1.351 53.428 52.037 0.066 0.000 0.851 176 A CB -1.927 17.096 19.000 0.039 0.000 0.987 176 A HN 1.815 nan 8.150 nan 0.000 0.507 177 G N -1.513 107.343 108.800 0.094 0.000 2.198 177 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 177 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 177 G C -0.188 174.736 174.900 0.040 0.000 1.042 177 G CA 0.565 45.699 45.100 0.057 0.000 0.791 177 G HN 1.545 nan 8.290 nan 0.000 0.502 178 N N 0.188 118.924 118.700 0.060 0.000 2.609 178 N HA 0.342 5.082 4.740 0.000 0.000 0.234 178 N C 1.652 177.135 175.510 -0.044 0.000 1.001 178 N CA -0.650 52.415 53.050 0.025 0.000 0.926 178 N CB 0.462 38.987 38.487 0.062 0.000 1.130 178 N HN 0.016 nan 8.380 nan 0.000 0.510 179 I N 2.062 122.591 120.570 -0.067 0.000 2.145 179 I HA -0.343 3.827 4.170 0.000 0.000 0.244 179 I C 2.280 178.304 176.117 -0.155 0.000 1.075 179 I CA 1.413 62.639 61.300 -0.123 0.000 1.332 179 I CB -0.469 37.477 38.000 -0.090 0.000 1.033 179 I HN 0.494 nan 8.210 nan 0.000 0.410 180 S N 0.463 116.104 115.700 -0.098 0.000 2.365 180 S HA -0.266 4.204 4.470 0.000 0.000 0.225 180 S C 2.255 176.789 174.600 -0.110 0.000 1.039 180 S CA 1.426 59.572 58.200 -0.090 0.000 1.033 180 S CB -0.847 62.325 63.200 -0.046 0.000 0.887 180 S HN 0.583 nan 8.310 nan 0.000 0.447 181 A N 1.659 124.433 122.820 -0.077 0.000 1.865 181 A HA -0.065 4.255 4.320 0.000 0.000 0.217 181 A C 2.153 179.540 177.584 -0.330 0.000 1.191 181 A CA 1.446 53.465 52.037 -0.031 0.000 0.623 181 A CB -0.925 18.198 19.000 0.206 0.000 0.826 181 A HN 0.446 nan 8.150 nan 0.000 0.444 182 L N -0.771 120.062 121.223 -0.650 0.000 1.989 182 L HA -0.239 4.101 4.340 0.000 0.000 0.211 182 L C 2.999 179.522 176.870 -0.578 0.000 1.071 182 L CA 1.692 55.924 54.840 -1.013 0.000 0.749 182 L CB -0.633 40.980 42.059 -0.743 0.000 0.890 182 L HN 0.466 nan 8.230 nan 0.000 0.431 183 A N 0.078 122.661 122.820 -0.395 0.000 1.869 183 A HA -0.337 3.983 4.320 0.000 0.000 0.218 183 A C 1.871 179.329 177.584 -0.211 0.000 1.203 183 A CA 2.393 54.257 52.037 -0.288 0.000 0.638 183 A CB -1.051 17.829 19.000 -0.200 0.000 0.831 183 A HN 0.584 nan 8.150 nan 0.000 0.450 184 D N -0.119 120.187 120.400 -0.156 0.000 2.133 184 D HA -0.141 4.499 4.640 0.000 0.000 0.195 184 D C 2.260 178.517 176.300 -0.073 0.000 0.997 184 D CA 1.659 55.607 54.000 -0.086 0.000 0.840 184 D CB -0.543 40.232 40.800 -0.041 0.000 0.947 184 D HN 0.484 nan 8.370 nan 0.000 0.452 185 A N 1.563 124.320 122.820 -0.105 0.000 1.865 185 A HA -0.195 4.125 4.320 0.000 0.000 0.217 185 A C 2.018 179.569 177.584 -0.054 0.000 1.191 185 A CA 1.365 53.383 52.037 -0.031 0.000 0.623 185 A CB -0.407 18.574 19.000 -0.031 0.000 0.826 185 A HN 0.081 nan 8.150 nan 0.000 0.444 186 E N -0.572 119.542 120.200 -0.143 0.000 2.478 186 E HA -0.108 4.242 4.350 0.000 0.000 0.198 186 E C 0.042 176.601 176.600 -0.067 0.000 1.046 186 E CA 0.441 56.780 56.400 -0.101 0.000 0.870 186 E CB -0.528 29.048 29.700 -0.206 0.000 0.818 186 E HN 0.738 nan 8.360 nan 0.000 0.527 187 N N 0.379 119.034 118.700 -0.076 0.000 2.708 187 N HA -0.211 4.529 4.740 0.000 0.000 0.255 187 N C -0.875 174.604 175.510 -0.052 0.000 1.046 187 N CA 0.109 53.129 53.050 -0.050 0.000 0.715 187 N CB -0.828 37.646 38.487 -0.021 0.000 0.895 187 N HN 0.188 nan 8.380 nan 0.000 0.545 188 I N 0.064 120.583 120.570 -0.085 0.000 3.004 188 I HA 0.272 4.442 4.170 0.000 0.000 0.305 188 I C -0.022 176.040 176.117 -0.091 0.000 1.312 188 I CA -0.618 60.639 61.300 -0.072 0.000 0.992 188 I CB 2.129 40.090 38.000 -0.066 0.000 1.282 188 I HN 0.109 nan 8.210 nan 0.000 0.449 189 S N 3.841 119.504 115.700 -0.062 0.000 2.560 189 S HA 0.127 4.597 4.470 0.000 0.000 0.276 189 S C 1.120 175.667 174.600 -0.088 0.000 1.350 189 S CA -0.191 57.972 58.200 -0.060 0.000 1.024 189 S CB 0.762 63.941 63.200 -0.035 0.000 0.864 189 S HN 0.600 nan 8.310 nan 0.000 0.536 190 R N 1.330 121.781 120.500 -0.081 0.000 2.066 190 R HA -0.091 4.249 4.340 0.000 0.000 0.232 190 R C 2.414 178.670 176.300 -0.072 0.000 1.131 190 R CA 1.458 57.501 56.100 -0.095 0.000 0.955 190 R CB -0.297 29.959 30.300 -0.073 0.000 0.851 190 R HN 0.652 nan 8.270 nan 0.000 0.432 191 K N 0.761 121.135 120.400 -0.044 0.000 2.059 191 K HA -0.224 4.096 4.320 0.000 0.000 0.212 191 K C 1.867 178.462 176.600 -0.009 0.000 1.050 191 K CA 1.710 57.983 56.287 -0.023 0.000 0.927 191 K CB -0.162 32.330 32.500 -0.014 0.000 0.714 191 K HN -0.032 nan 8.250 nan 0.000 0.447 192 I N 1.429 121.995 120.570 -0.007 0.000 2.127 192 I HA -0.297 3.873 4.170 0.000 0.000 0.241 192 I C 2.126 178.293 176.117 0.083 0.000 1.075 192 I CA 1.420 62.743 61.300 0.039 0.000 1.334 192 I CB -0.296 37.733 38.000 0.049 0.000 1.040 192 I HN 0.256 nan 8.210 nan 0.000 0.405 193 I N -0.585 119.971 120.570 -0.023 0.000 2.208 193 I HA -0.355 3.815 4.170 0.000 0.000 0.245 193 I C 2.397 178.546 176.117 0.053 0.000 1.097 193 I CA 1.616 62.883 61.300 -0.055 0.000 1.363 193 I CB -0.721 37.061 38.000 -0.364 0.000 1.051 193 I HN 0.271 nan 8.210 nan 0.000 0.413 194 T N 0.485 115.039 114.554 -0.001 0.000 2.595 194 T HA -0.199 4.151 4.350 0.000 0.000 0.264 194 T C 2.021 176.739 174.700 0.030 0.000 1.058 194 T CA 1.437 63.541 62.100 0.007 0.000 1.166 194 T CB -0.241 68.623 68.868 -0.007 0.000 0.863 194 T HN 0.283 nan 8.240 nan 0.000 0.415 195 R N 0.062 120.581 120.500 0.031 0.000 2.122 195 R HA -0.141 4.199 4.340 0.000 0.000 0.236 195 R C 2.846 179.164 176.300 0.031 0.000 1.129 195 R CA 1.897 58.013 56.100 0.028 0.000 0.925 195 R CB -1.119 29.195 30.300 0.024 0.000 0.850 195 R HN 0.407 nan 8.270 nan 0.000 0.431 196 C N 0.650 119.982 119.300 0.054 0.000 2.393 196 C HA -0.146 4.314 4.460 0.000 0.000 0.276 196 C C 2.653 177.636 174.990 -0.012 0.000 1.215 196 C CA 0.620 59.644 59.018 0.010 0.000 1.743 196 C CB -0.968 26.769 27.740 -0.005 0.000 2.044 196 C HN 0.463 nan 8.230 nan 0.000 0.464 197 I N 1.386 121.983 120.570 0.046 0.000 2.151 197 I HA -0.248 3.922 4.170 0.000 0.000 0.243 197 I C 2.236 178.346 176.117 -0.012 0.000 1.080 197 I CA 1.607 62.914 61.300 0.011 0.000 1.339 197 I CB -0.650 37.376 38.000 0.043 0.000 1.039 197 I HN 0.479 nan 8.210 nan 0.000 0.409 198 N N 0.189 118.895 118.700 0.009 0.000 2.223 198 N HA -0.139 4.601 4.740 0.000 0.000 0.185 198 N C 1.813 177.338 175.510 0.024 0.000 1.016 198 N CA 1.637 54.697 53.050 0.017 0.000 0.863 198 N CB -0.464 38.038 38.487 0.025 0.000 0.983 198 N HN 0.350 nan 8.380 nan 0.000 0.429 199 T N 1.207 115.771 114.554 0.017 0.000 2.746 199 T HA -0.056 4.294 4.350 0.000 0.000 0.267 199 T C 1.940 176.699 174.700 0.098 0.000 1.039 199 T CA 1.309 63.441 62.100 0.053 0.000 1.142 199 T CB -0.255 68.633 68.868 0.034 0.000 0.866 199 T HN 0.345 nan 8.240 nan 0.000 0.444 200 A N 1.329 124.092 122.820 -0.095 0.000 2.070 200 A HA -0.090 4.230 4.320 0.000 0.000 0.220 200 A C 2.138 179.671 177.584 -0.085 0.000 1.159 200 A CA 1.291 53.102 52.037 -0.376 0.000 0.656 200 A CB -0.383 18.349 19.000 -0.445 0.000 0.800 200 A HN 0.468 nan 8.150 nan 0.000 0.453 201 K N -0.576 119.830 120.400 0.010 0.000 2.365 201 K HA 0.123 4.443 4.320 0.000 0.000 0.199 201 K C 0.028 176.684 176.600 0.093 0.000 1.045 201 K CA -0.005 56.308 56.287 0.043 0.000 0.962 201 K CB -0.266 32.254 32.500 0.033 0.000 0.759 201 K HN 0.443 nan 8.250 nan 0.000 0.469 202 L N 2.441 123.749 121.223 0.142 0.000 2.483 202 L HA 0.038 4.378 4.340 0.000 0.000 0.276 202 L C -2.155 174.785 176.870 0.117 0.000 1.213 202 L CA -1.807 53.099 54.840 0.109 0.000 0.843 202 L CB -0.153 41.959 42.059 0.090 0.000 1.107 202 L HN -0.177 nan 8.230 nan 0.000 0.487 203 P HA 0.002 nan 4.420 nan 0.000 0.267 203 P C -0.016 177.288 177.300 0.008 0.000 1.205 203 P CA -0.201 62.916 63.100 0.029 0.000 0.765 203 P CB 0.456 32.150 31.700 -0.009 0.000 0.828 204 K N 0.993 121.409 120.400 0.027 0.000 2.218 204 K HA -0.146 4.174 4.320 0.000 0.000 0.205 204 K C 1.369 177.954 176.600 -0.026 0.000 1.046 204 K CA 1.645 57.912 56.287 -0.034 0.000 0.933 204 K CB -0.783 31.729 32.500 0.020 0.000 0.728 204 K HN 0.231 nan 8.250 nan 0.000 0.454 205 S N 1.399 117.110 115.700 0.019 0.000 2.370 205 S HA -0.122 4.348 4.470 0.000 0.000 0.226 205 S C 2.154 176.801 174.600 0.079 0.000 1.033 205 S CA 1.456 59.711 58.200 0.092 0.000 1.011 205 S CB -0.421 62.822 63.200 0.071 0.000 0.852 205 S HN 0.166 nan 8.310 nan 0.000 0.457 206 V N 1.613 121.512 119.914 -0.025 0.000 2.323 206 V HA -0.111 4.009 4.120 0.000 0.000 0.244 206 V C 2.379 178.486 176.094 0.022 0.000 1.041 206 V CA 1.284 63.551 62.300 -0.055 0.000 1.025 206 V CB -0.833 30.952 31.823 -0.063 0.000 0.656 206 V HN 0.361 nan 8.190 nan 0.000 0.451 207 V N 0.813 120.677 119.914 -0.084 0.000 2.380 207 V HA -0.321 3.799 4.120 0.000 0.000 0.251 207 V C 2.738 178.865 176.094 0.055 0.000 1.063 207 V CA 2.018 64.233 62.300 -0.142 0.000 1.055 207 V CB -1.405 30.068 31.823 -0.583 0.000 0.657 207 V HN 0.564 nan 8.190 nan 0.000 0.455 208 A N -0.025 122.816 122.820 0.034 0.000 1.940 208 A HA -0.185 4.135 4.320 0.000 0.000 0.219 208 A C 2.015 179.657 177.584 0.097 0.000 1.176 208 A CA 1.796 53.899 52.037 0.109 0.000 0.631 208 A CB -0.565 18.562 19.000 0.212 0.000 0.814 208 A HN 0.462 nan 8.150 nan 0.000 0.446 209 L N -1.453 119.718 121.223 -0.086 0.000 2.447 209 L HA -0.018 4.322 4.340 0.000 0.000 0.225 209 L C 0.002 176.618 176.870 -0.424 0.000 1.148 209 L CA 1.004 55.618 54.840 -0.377 0.000 0.808 209 L CB -0.901 40.758 42.059 -0.667 0.000 0.928 209 L HN 0.300 nan 8.230 nan 0.000 0.448 210 F N -1.461 118.437 119.950 -0.087 0.000 2.421 210 F HA 0.245 4.772 4.527 0.000 0.000 0.337 210 F C 1.784 177.579 175.800 -0.007 0.000 1.105 210 F CA -0.216 57.751 58.000 -0.055 0.000 1.049 210 F CB 0.993 39.937 39.000 -0.093 0.000 1.139 210 F HN -0.095 nan 8.300 nan 0.000 0.479 211 S N 1.375 117.185 115.700 0.184 0.000 2.389 211 S HA -0.292 4.178 4.470 0.000 0.000 0.229 211 S C 0.443 175.161 174.600 0.197 0.000 1.048 211 S CA 1.747 60.040 58.200 0.155 0.000 1.117 211 S CB -0.768 62.519 63.200 0.144 0.000 1.020 211 S HN 0.774 nan 8.310 nan 0.000 0.430 212 H N 2.588 121.718 119.070 0.100 0.000 2.600 212 H HA 0.464 5.020 4.556 0.000 0.000 0.357 212 H C -2.264 173.085 175.328 0.035 0.000 1.106 212 H CA -2.007 54.074 56.048 0.056 0.000 1.193 212 H CB 1.917 31.701 29.762 0.037 0.000 1.594 212 H HN -0.116 nan 8.280 nan 0.000 0.526 213 P HA -0.158 nan 4.420 nan 0.000 0.218 213 P C 1.275 178.209 177.300 -0.610 0.000 1.146 213 P CA 1.882 64.671 63.100 -0.518 0.000 0.820 213 P CB -0.121 31.358 31.700 -0.368 0.000 0.778 214 G N 0.174 108.362 108.800 -1.020 0.000 2.498 214 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 214 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 214 G C 1.534 176.325 174.900 -0.182 0.000 1.119 214 G CA 0.202 45.072 45.100 -0.383 0.000 0.766 214 G HN 0.315 nan 8.290 nan 0.000 0.552 215 E N -0.983 119.114 120.200 -0.172 0.000 2.347 215 E HA -0.002 4.348 4.350 0.000 0.000 0.196 215 E C 0.232 176.660 176.600 -0.287 0.000 1.008 215 E CA -0.182 56.179 56.400 -0.065 0.000 0.852 215 E CB 0.028 29.826 29.700 0.163 0.000 0.783 215 E HN 0.305 nan 8.360 nan 0.000 0.505 216 L N 1.777 122.651 121.223 -0.582 0.000 2.259 216 L HA 0.115 4.455 4.340 0.000 0.000 0.288 216 L C -0.072 176.596 176.870 -0.336 0.000 1.051 216 L CA -0.358 54.042 54.840 -0.733 0.000 0.824 216 L CB 0.805 42.248 42.059 -1.026 0.000 1.206 216 L HN -0.164 nan 8.230 nan 0.000 0.429 217 S N 3.531 119.105 115.700 -0.210 0.000 2.579 217 S HA 0.407 4.877 4.470 0.000 0.000 0.275 217 S C 1.472 176.019 174.600 -0.088 0.000 1.345 217 S CA -0.140 57.993 58.200 -0.111 0.000 1.031 217 S CB 1.169 64.333 63.200 -0.060 0.000 0.892 217 S HN 0.873 nan 8.310 nan 0.000 0.529 218 A N 2.363 125.150 122.820 -0.055 0.000 1.908 218 A HA -0.137 4.183 4.320 0.000 0.000 0.218 218 A C 2.311 179.884 177.584 -0.019 0.000 1.181 218 A CA 1.770 53.788 52.037 -0.032 0.000 0.627 218 A CB -0.831 18.160 19.000 -0.015 0.000 0.818 218 A HN 0.943 nan 8.150 nan 0.000 0.445 219 R N 0.269 120.759 120.500 -0.017 0.000 2.082 219 R HA -0.158 4.182 4.340 0.000 0.000 0.234 219 R C 2.666 178.964 176.300 -0.003 0.000 1.136 219 R CA 2.373 58.469 56.100 -0.006 0.000 0.935 219 R CB -0.354 29.944 30.300 -0.004 0.000 0.842 219 R HN 0.673 nan 8.270 nan 0.000 0.430 220 S N -0.888 114.804 115.700 -0.013 0.000 2.383 220 S HA -0.034 4.436 4.470 0.000 0.000 0.227 220 S C 2.189 176.790 174.600 0.001 0.000 1.026 220 S CA 0.863 59.063 58.200 -0.000 0.000 0.981 220 S CB -0.804 62.396 63.200 -0.001 0.000 0.818 220 S HN 0.525 nan 8.310 nan 0.000 0.472 221 G N 2.079 110.859 108.800 -0.032 0.000 2.469 221 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 221 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 221 G C 1.283 176.195 174.900 0.021 0.000 1.150 221 G CA 1.113 46.201 45.100 -0.019 0.000 0.763 221 G HN 0.595 nan 8.290 nan 0.000 0.561 222 D N 1.073 121.483 120.400 0.016 0.000 2.097 222 D HA -0.086 4.554 4.640 0.000 0.000 0.195 222 D C 2.785 179.108 176.300 0.038 0.000 0.989 222 D CA 1.356 55.371 54.000 0.026 0.000 0.827 222 D CB -0.226 40.585 40.800 0.017 0.000 0.966 222 D HN 0.242 nan 8.370 nan 0.000 0.456 223 A N 0.711 123.552 122.820 0.036 0.000 1.933 223 A HA -0.145 4.175 4.320 0.000 0.000 0.218 223 A C 2.227 179.858 177.584 0.078 0.000 1.175 223 A CA 0.941 53.004 52.037 0.044 0.000 0.628 223 A CB -0.705 18.317 19.000 0.036 0.000 0.814 223 A HN 0.346 nan 8.150 nan 0.000 0.444 224 L N -0.404 120.879 121.223 0.099 0.000 2.017 224 L HA -0.184 4.156 4.340 0.000 0.000 0.208 224 L C 2.542 179.543 176.870 0.218 0.000 1.073 224 L CA 2.343 57.290 54.840 0.179 0.000 0.745 224 L CB -0.819 41.313 42.059 0.122 0.000 0.894 224 L HN 0.517 nan 8.230 nan 0.000 0.432 225 Q N 0.094 119.972 119.800 0.129 0.000 2.030 225 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 225 Q C 2.236 178.304 176.000 0.115 0.000 0.986 225 Q CA 2.029 57.903 55.803 0.118 0.000 0.843 225 Q CB -0.097 28.685 28.738 0.073 0.000 0.904 225 Q HN 0.527 nan 8.270 nan 0.000 0.420 226 K N -0.094 120.352 120.400 0.076 0.000 2.097 226 K HA -0.102 4.218 4.320 0.000 0.000 0.206 226 K C 2.129 178.748 176.600 0.030 0.000 1.049 226 K CA 1.178 57.492 56.287 0.046 0.000 0.933 226 K CB -0.206 32.309 32.500 0.025 0.000 0.717 226 K HN 0.242 nan 8.250 nan 0.000 0.442 227 A N 0.733 123.573 122.820 0.034 0.000 1.902 227 A HA -0.116 4.204 4.320 0.000 0.000 0.217 227 A C 1.490 178.954 177.584 -0.200 0.000 1.181 227 A CA 1.265 53.250 52.037 -0.087 0.000 0.623 227 A CB -0.485 18.458 19.000 -0.095 0.000 0.818 227 A HN 0.247 nan 8.150 nan 0.000 0.443 228 F N 0.706 120.659 119.950 0.005 0.000 2.660 228 F HA 0.165 4.692 4.527 0.000 0.000 0.297 228 F C 0.836 176.640 175.800 0.008 0.000 1.132 228 F CA -0.025 57.979 58.000 0.006 0.000 1.372 228 F CB -0.329 38.675 39.000 0.007 0.000 1.003 228 F HN -0.122 nan 8.300 nan 0.000 0.524 229 T N 1.359 115.978 114.554 0.108 0.000 2.902 229 T HA -0.043 4.307 4.350 0.000 0.000 0.301 229 T C 0.447 175.181 174.700 0.058 0.000 1.012 229 T CA 0.470 62.615 62.100 0.076 0.000 1.151 229 T CB 0.192 69.085 68.868 0.042 0.000 0.946 229 T HN 0.335 nan 8.240 nan 0.000 0.542 230 D N 1.812 122.248 120.400 0.060 0.000 3.079 230 D HA -0.137 4.503 4.640 0.000 0.000 0.214 230 D C 0.323 176.660 176.300 0.061 0.000 1.145 230 D CA 1.164 55.192 54.000 0.047 0.000 0.958 230 D CB -0.523 40.293 40.800 0.027 0.000 1.117 230 D HN 0.632 nan 8.370 nan 0.000 0.416 231 K N 0.014 120.476 120.400 0.104 0.000 3.165 231 K HA 0.120 4.440 4.320 0.000 0.000 0.206 231 K C 1.064 177.781 176.600 0.195 0.000 1.123 231 K CA -0.193 56.181 56.287 0.145 0.000 0.978 231 K CB 1.026 33.620 32.500 0.157 0.000 0.749 231 K HN 0.061 nan 8.250 nan 0.000 0.454 232 E N 1.573 121.845 120.200 0.119 0.000 2.110 232 E HA -0.203 4.148 4.350 0.000 0.000 0.193 232 E C 1.186 177.813 176.600 0.046 0.000 0.988 232 E CA 1.339 57.784 56.400 0.076 0.000 0.804 232 E CB 0.409 30.139 29.700 0.050 0.000 0.745 232 E HN 0.211 nan 8.360 nan 0.000 0.458 233 E N 0.893 121.126 120.200 0.055 0.000 2.031 233 E HA -0.199 4.151 4.350 0.000 0.000 0.193 233 E C 2.291 178.916 176.600 0.042 0.000 0.994 233 E CA 0.692 57.115 56.400 0.038 0.000 0.800 233 E CB -0.548 29.175 29.700 0.039 0.000 0.752 233 E HN 0.371 nan 8.360 nan 0.000 0.447 234 L N 0.807 122.085 121.223 0.091 0.000 1.997 234 L HA -0.244 4.096 4.340 0.000 0.000 0.216 234 L C 2.675 179.584 176.870 0.065 0.000 1.074 234 L CA 1.149 56.065 54.840 0.127 0.000 0.763 234 L CB -0.365 41.834 42.059 0.233 0.000 0.890 234 L HN 0.199 nan 8.230 nan 0.000 0.434 235 L N -0.222 120.987 121.223 -0.024 0.000 1.971 235 L HA -0.352 3.988 4.340 0.000 0.000 0.215 235 L C 2.721 179.432 176.870 -0.265 0.000 1.072 235 L CA 1.890 56.439 54.840 -0.485 0.000 0.758 235 L CB -0.322 41.372 42.059 -0.608 0.000 0.889 235 L HN 0.294 nan 8.230 nan 0.000 0.433 236 K N -0.897 119.422 120.400 -0.135 0.000 2.089 236 K HA -0.271 4.049 4.320 0.000 0.000 0.210 236 K C 2.138 178.707 176.600 -0.052 0.000 1.048 236 K CA 1.663 57.904 56.287 -0.075 0.000 0.926 236 K CB -0.187 32.297 32.500 -0.028 0.000 0.714 236 K HN 0.377 nan 8.250 nan 0.000 0.448 237 Q N 0.805 120.586 119.800 -0.032 0.000 1.927 237 Q HA -0.211 4.129 4.340 0.000 0.000 0.210 237 Q C 2.185 178.168 176.000 -0.030 0.000 1.001 237 Q CA 1.574 57.371 55.803 -0.011 0.000 0.862 237 Q CB -0.410 28.335 28.738 0.012 0.000 0.934 237 Q HN 0.327 nan 8.270 nan 0.000 0.420 238 Q N -0.243 119.531 119.800 -0.045 0.000 2.156 238 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 238 Q C 1.915 177.843 176.000 -0.120 0.000 0.995 238 Q CA 1.749 57.512 55.803 -0.067 0.000 0.877 238 Q CB -0.492 28.203 28.738 -0.071 0.000 0.920 238 Q HN 0.427 nan 8.270 nan 0.000 0.416 239 A N 1.142 123.871 122.820 -0.152 0.000 1.859 239 A HA -0.259 4.061 4.320 0.000 0.000 0.217 239 A C 2.418 179.931 177.584 -0.117 0.000 1.198 239 A CA 2.831 54.754 52.037 -0.190 0.000 0.629 239 A CB -0.971 17.945 19.000 -0.140 0.000 0.830 239 A HN 0.575 nan 8.150 nan 0.000 0.446 240 S N 0.375 116.091 115.700 0.026 0.000 2.359 240 S HA -0.280 4.190 4.470 0.000 0.000 0.224 240 S C 1.705 176.348 174.600 0.071 0.000 1.035 240 S CA 1.652 59.925 58.200 0.122 0.000 1.018 240 S CB -1.258 61.986 63.200 0.074 0.000 0.876 240 S HN 0.714 nan 8.310 nan 0.000 0.448 241 N N 1.673 120.383 118.700 0.017 0.000 2.060 241 N HA -0.106 4.634 4.740 0.000 0.000 0.195 241 N C 1.841 177.364 175.510 0.020 0.000 1.028 241 N CA 1.795 54.856 53.050 0.018 0.000 0.861 241 N CB -0.477 38.011 38.487 0.003 0.000 1.029 241 N HN 0.379 nan 8.380 nan 0.000 0.428 242 L N 0.265 121.455 121.223 -0.055 0.000 2.093 242 L HA -0.168 4.172 4.340 0.000 0.000 0.208 242 L C 2.274 179.142 176.870 -0.003 0.000 1.085 242 L CA 0.896 55.679 54.840 -0.095 0.000 0.755 242 L CB -0.635 41.213 42.059 -0.352 0.000 0.904 242 L HN 0.349 nan 8.230 nan 0.000 0.435 243 H N 0.515 119.574 119.070 -0.019 0.000 2.390 243 H HA -0.172 4.384 4.556 0.000 0.000 0.298 243 H C 2.159 177.508 175.328 0.035 0.000 1.106 243 H CA 1.491 57.540 56.048 0.002 0.000 1.297 243 H CB 0.100 29.850 29.762 -0.020 0.000 1.375 243 H HN 0.487 nan 8.280 nan 0.000 0.509 244 E N 0.315 120.610 120.200 0.159 0.000 2.046 244 E HA -0.132 4.218 4.350 0.000 0.000 0.190 244 E C 2.317 178.974 176.600 0.095 0.000 0.982 244 E CA 0.300 56.760 56.400 0.101 0.000 0.800 244 E CB 0.078 29.820 29.700 0.069 0.000 0.756 244 E HN 0.449 nan 8.360 nan 0.000 0.449 245 Q N 1.110 120.988 119.800 0.130 0.000 2.118 245 Q HA -0.249 4.091 4.340 0.000 0.000 0.211 245 Q C 2.154 178.182 176.000 0.046 0.000 0.998 245 Q CA 1.976 57.850 55.803 0.118 0.000 0.872 245 Q CB -0.494 28.431 28.738 0.312 0.000 0.925 245 Q HN 0.422 nan 8.270 nan 0.000 0.414 246 K N 0.342 120.824 120.400 0.137 0.000 2.366 246 K HA -0.028 4.292 4.320 0.000 0.000 0.198 246 K C 1.906 178.534 176.600 0.047 0.000 1.044 246 K CA 0.959 57.285 56.287 0.066 0.000 0.973 246 K CB -0.010 32.603 32.500 0.189 0.000 0.767 246 K HN -0.109 nan 8.250 nan 0.000 0.475 247 K N 1.928 122.368 120.400 0.066 0.000 2.097 247 K HA -0.019 4.301 4.320 0.000 0.000 0.205 247 K C 1.308 177.915 176.600 0.012 0.000 1.050 247 K CA 1.258 57.569 56.287 0.039 0.000 0.938 247 K CB -0.252 32.273 32.500 0.041 0.000 0.718 247 K HN 0.259 nan 8.250 nan 0.000 0.442 248 A N -0.201 122.622 122.820 0.004 0.000 2.648 248 A HA 0.407 4.727 4.320 0.000 0.000 0.269 248 A C 1.190 178.750 177.584 -0.041 0.000 1.392 248 A CA 0.343 52.371 52.037 -0.016 0.000 1.019 248 A CB -1.258 17.733 19.000 -0.015 0.000 1.009 248 A HN 0.521 nan 8.150 nan 0.000 0.565 249 G N -0.994 107.783 108.800 -0.039 0.000 2.284 249 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 249 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 249 G C 0.609 175.440 174.900 -0.116 0.000 0.980 249 G CA 0.610 45.674 45.100 -0.059 0.000 0.631 249 G HN 0.916 nan 8.290 nan 0.000 0.548 250 V N 0.991 120.805 119.914 -0.166 0.000 3.061 250 V HA 0.370 4.490 4.120 0.000 0.000 0.306 250 V C 0.959 176.769 176.094 -0.472 0.000 1.118 250 V CA 0.975 63.077 62.300 -0.330 0.000 1.231 250 V CB 1.095 32.669 31.823 -0.414 0.000 0.956 250 V HN 0.375 nan 8.190 nan 0.000 0.499 251 I N 3.790 123.996 120.570 -0.607 0.000 2.644 251 I HA 0.566 4.736 4.170 0.000 0.000 0.291 251 I C -0.910 174.905 176.117 -0.502 0.000 1.180 251 I CA -0.257 60.750 61.300 -0.489 0.000 1.040 251 I CB 1.900 39.795 38.000 -0.174 0.000 1.255 251 I HN 0.550 nan 8.210 nan 0.000 0.422 252 F N 3.221 123.133 119.950 -0.065 0.000 2.613 252 F HA 0.684 5.211 4.527 0.000 0.000 0.314 252 F C -0.329 175.425 175.800 -0.077 0.000 1.075 252 F CA -1.060 56.900 58.000 -0.067 0.000 0.945 252 F CB 1.534 40.483 39.000 -0.086 0.000 1.310 252 F HN 0.333 nan 8.300 nan 0.000 0.467 253 E N 1.538 121.841 120.200 0.173 0.000 2.249 253 E HA 0.608 4.958 4.350 0.000 0.000 0.263 253 E C 0.619 177.256 176.600 0.062 0.000 0.950 253 E CA -0.284 56.173 56.400 0.096 0.000 0.827 253 E CB 1.466 31.219 29.700 0.088 0.000 1.220 253 E HN 0.831 nan 8.360 nan 0.000 0.411 254 A N 2.265 125.157 122.820 0.120 0.000 2.033 254 A HA -0.418 3.902 4.320 0.000 0.000 0.282 254 A C 1.673 179.365 177.584 0.181 0.000 2.983 254 A CA 3.009 55.209 52.037 0.272 0.000 0.987 254 A CB -1.725 17.428 19.000 0.255 0.000 0.716 254 A HN 0.871 nan 8.150 nan 0.000 0.495 255 D N -0.990 119.484 120.400 0.122 0.000 2.154 255 D HA -0.185 4.455 4.640 0.000 0.000 0.190 255 D C 1.973 178.299 176.300 0.043 0.000 1.003 255 D CA 1.894 55.942 54.000 0.081 0.000 0.849 255 D CB -0.435 40.402 40.800 0.062 0.000 0.942 255 D HN 0.729 nan 8.370 nan 0.000 0.446 256 E N -0.511 119.705 120.200 0.026 0.000 2.085 256 E HA -0.146 4.204 4.350 0.000 0.000 0.194 256 E C 2.329 178.852 176.600 -0.128 0.000 0.994 256 E CA 0.953 57.350 56.400 -0.006 0.000 0.801 256 E CB 0.092 29.837 29.700 0.074 0.000 0.743 256 E HN 0.142 nan 8.360 nan 0.000 0.453 257 V N 2.504 122.269 119.914 -0.248 0.000 2.231 257 V HA -0.329 3.791 4.120 0.000 0.000 0.250 257 V C 2.518 178.494 176.094 -0.198 0.000 1.058 257 V CA 2.266 64.302 62.300 -0.439 0.000 1.022 257 V CB -0.914 30.459 31.823 -0.751 0.000 0.640 257 V HN 0.429 nan 8.190 nan 0.000 0.445 258 I N -0.798 119.769 120.570 -0.006 0.000 2.264 258 I HA -0.222 3.948 4.170 0.000 0.000 0.248 258 I C 2.300 178.437 176.117 0.032 0.000 1.111 258 I CA 2.341 63.680 61.300 0.065 0.000 1.382 258 I CB -1.166 36.904 38.000 0.117 0.000 1.060 258 I HN 0.306 nan 8.210 nan 0.000 0.418 259 T N 2.340 116.899 114.554 0.008 0.000 2.737 259 T HA -0.020 4.330 4.350 0.000 0.000 0.265 259 T C 2.057 176.759 174.700 0.003 0.000 1.038 259 T CA 1.698 63.807 62.100 0.015 0.000 1.144 259 T CB -0.438 68.438 68.868 0.013 0.000 0.866 259 T HN 0.320 nan 8.240 nan 0.000 0.434 260 L N 0.528 121.722 121.223 -0.049 0.000 1.989 260 L HA -0.108 4.232 4.340 0.000 0.000 0.211 260 L C 2.575 179.425 176.870 -0.033 0.000 1.071 260 L CA 0.875 55.678 54.840 -0.062 0.000 0.749 260 L CB -0.710 41.251 42.059 -0.162 0.000 0.890 260 L HN 0.213 nan 8.230 nan 0.000 0.431 261 L N -0.164 121.022 121.223 -0.061 0.000 1.971 261 L HA -0.252 4.088 4.340 0.000 0.000 0.215 261 L C 2.669 179.669 176.870 0.217 0.000 1.072 261 L CA 2.361 57.193 54.840 -0.012 0.000 0.758 261 L CB -1.816 40.195 42.059 -0.080 0.000 0.889 261 L HN 0.326 nan 8.230 nan 0.000 0.433 262 T N -0.496 114.194 114.554 0.227 0.000 2.833 262 T HA -0.149 4.201 4.350 0.000 0.000 0.269 262 T C 2.062 176.828 174.700 0.109 0.000 1.054 262 T CA 1.384 63.625 62.100 0.235 0.000 1.135 262 T CB -0.312 68.635 68.868 0.131 0.000 0.869 262 T HN 0.587 nan 8.240 nan 0.000 0.466 263 S N 1.565 117.310 115.700 0.076 0.000 2.400 263 S HA -0.181 4.289 4.470 0.000 0.000 0.234 263 S C 2.063 176.686 174.600 0.039 0.000 1.049 263 S CA 1.347 59.571 58.200 0.041 0.000 1.039 263 S CB -1.220 61.999 63.200 0.031 0.000 0.856 263 S HN 0.296 nan 8.310 nan 0.000 0.465 264 V N 1.212 121.171 119.914 0.076 0.000 2.688 264 V HA -0.072 4.048 4.120 0.000 0.000 0.256 264 V C 2.207 178.308 176.094 0.011 0.000 1.084 264 V CA 1.413 63.752 62.300 0.066 0.000 1.103 264 V CB -0.590 31.313 31.823 0.134 0.000 0.688 264 V HN 0.521 nan 8.190 nan 0.000 0.480 265 L N -0.833 120.366 121.223 -0.040 0.000 2.509 265 L HA 0.161 4.501 4.340 0.000 0.000 0.222 265 L C 1.045 177.873 176.870 -0.069 0.000 1.123 265 L CA 1.044 55.817 54.840 -0.112 0.000 0.856 265 L CB -0.690 41.222 42.059 -0.245 0.000 0.985 265 L HN 0.354 nan 8.230 nan 0.000 0.456 266 K N -0.915 119.464 120.400 -0.036 0.000 2.123 266 K HA 0.294 4.614 4.320 0.000 0.000 0.248 266 K C 0.920 177.512 176.600 -0.013 0.000 0.969 266 K CA -0.341 55.931 56.287 -0.025 0.000 0.882 266 K CB 1.541 34.032 32.500 -0.015 0.000 1.080 266 K HN -0.249 nan 8.250 nan 0.000 0.441 267 T N -0.330 114.217 114.554 -0.012 0.000 3.100 267 T HA -0.085 4.265 4.350 0.000 0.000 0.253 267 T C 1.656 176.355 174.700 -0.002 0.000 1.118 267 T CA 0.519 62.615 62.100 -0.007 0.000 1.058 267 T CB 0.019 68.882 68.868 -0.008 0.000 0.953 267 T HN 0.577 nan 8.240 nan 0.000 0.515 268 S N 1.418 117.117 115.700 -0.000 0.000 2.493 268 S HA -0.130 4.340 4.470 0.000 0.000 0.243 268 S C 2.205 176.809 174.600 0.006 0.000 0.991 268 S CA 1.059 59.261 58.200 0.003 0.000 0.957 268 S CB -0.607 62.595 63.200 0.005 0.000 0.756 268 S HN 0.464 nan 8.310 nan 0.000 0.521 269 S N -0.193 115.511 115.700 0.006 0.000 2.419 269 S HA 0.023 4.493 4.470 0.000 0.000 0.235 269 S C 1.390 175.995 174.600 0.008 0.000 1.019 269 S CA 1.404 59.610 58.200 0.009 0.000 0.982 269 S CB -0.241 62.965 63.200 0.010 0.000 0.789 269 S HN 0.761 nan 8.310 nan 0.000 0.490 270 A N -1.595 121.228 122.820 0.005 0.000 2.530 270 A HA 0.744 5.064 4.320 0.000 0.000 0.214 270 A C 0.762 178.348 177.584 0.003 0.000 1.352 270 A CA 0.602 52.642 52.037 0.005 0.000 1.035 270 A CB -0.170 18.833 19.000 0.004 0.000 1.296 270 A HN 0.596 nan 8.150 nan 0.000 0.563 271 S N 0.000 115.702 115.700 0.003 0.000 2.498 271 S HA 0.000 4.470 4.470 0.000 0.000 0.327 271 S CA 0.000 58.201 58.200 0.002 0.000 1.107 271 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517