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 2fk3_1_H DATA FIRST_RESID 132 DATA SEQUENCE AcKFLHQERM DVcETHLHWH TVAKETcSEK STNLHDYGML LPcGIDKFRG DATA SEQUENCE VEFVccPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 132 A HA 0.000 nan 4.320 nan 0.000 0.244 132 A C 0.000 177.569 177.584 -0.025 0.000 1.274 132 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 132 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 133 c N 1.182 119.761 118.600 -0.035 0.000 2.328 133 c HA 0.749 5.332 4.570 0.022 0.000 0.378 133 c C 0.541 174.628 174.090 -0.006 0.000 1.249 133 c CA -0.649 55.653 56.329 -0.044 0.000 2.204 133 c CB 1.316 43.765 42.510 -0.103 0.000 2.218 133 c HN 0.787 nan 8.230 nan 0.000 0.564 134 K N 0.284 120.682 120.400 -0.003 0.000 2.164 134 K HA 0.528 4.862 4.320 0.022 0.000 0.258 134 K C -1.279 175.328 176.600 0.011 0.000 0.951 134 K CA -0.159 56.137 56.287 0.015 0.000 0.844 134 K CB 1.484 33.983 32.500 -0.001 0.000 1.099 134 K HN 0.536 nan 8.250 nan 0.000 0.435 135 F N 4.262 124.152 119.950 -0.101 0.000 2.411 135 F HA 0.445 4.981 4.527 0.015 0.000 0.352 135 F C -1.140 174.537 175.800 -0.205 0.000 1.123 135 F CA -0.644 57.269 58.000 -0.145 0.000 1.044 135 F CB 0.486 39.425 39.000 -0.101 0.000 1.135 135 F HN 0.284 nan 8.300 nan 0.000 0.461 136 L N 6.251 127.079 121.223 -0.658 0.000 2.376 136 L HA 0.577 4.930 4.340 0.022 0.000 0.258 136 L C -1.054 175.302 176.870 -0.857 0.000 1.013 136 L CA -1.006 53.473 54.840 -0.602 0.000 0.822 136 L CB 2.592 44.229 42.059 -0.703 0.000 1.388 136 L HN 0.619 nan 8.230 nan 0.000 0.413 137 H N 0.431 119.213 119.070 -0.479 0.000 3.016 137 H HA 0.480 5.050 4.556 0.022 0.000 0.362 137 H C -1.953 173.385 175.328 0.016 0.000 1.233 137 H CA -0.935 54.971 56.048 -0.237 0.000 1.124 137 H CB 2.305 32.005 29.762 -0.104 0.000 1.850 137 H HN 0.580 nan 8.280 nan 0.000 0.549 138 Q N 1.221 121.083 119.800 0.102 0.000 2.321 138 Q HA 0.320 4.673 4.340 0.022 0.000 0.270 138 Q C -1.356 174.614 176.000 -0.051 0.000 1.032 138 Q CA -0.643 55.185 55.803 0.042 0.000 0.784 138 Q CB 2.345 31.243 28.738 0.267 0.000 1.264 138 Q HN 0.820 nan 8.270 nan 0.000 0.448 139 E N 3.437 123.626 120.200 -0.018 0.000 2.278 139 E HA 0.497 4.861 4.350 0.022 0.000 0.272 139 E C -1.060 175.585 176.600 0.075 0.000 0.890 139 E CA -1.062 55.320 56.400 -0.030 0.000 0.770 139 E CB 1.699 31.405 29.700 0.010 0.000 1.212 139 E HN 0.311 nan 8.360 nan 0.000 0.415 140 R N 3.695 124.288 120.500 0.155 0.000 2.387 140 R HA 0.339 4.692 4.340 0.022 0.000 0.314 140 R C 0.543 176.925 176.300 0.137 0.000 0.958 140 R CA -0.926 55.272 56.100 0.164 0.000 0.846 140 R CB 1.138 31.574 30.300 0.228 0.000 1.147 140 R HN 0.700 nan 8.270 nan 0.000 0.447 141 M N 0.946 120.603 119.600 0.094 0.000 2.630 141 M HA -0.023 4.470 4.480 0.022 0.000 0.254 141 M C 0.042 176.388 176.300 0.078 0.000 1.092 141 M CA 1.082 56.429 55.300 0.078 0.000 1.087 141 M CB -0.242 32.392 32.600 0.057 0.000 1.453 141 M HN 0.414 nan 8.290 nan 0.000 0.509 142 D N 0.013 120.464 120.400 0.085 0.000 2.398 142 D HA 0.176 4.829 4.640 0.022 0.000 0.210 142 D C 0.088 176.433 176.300 0.076 0.000 1.094 142 D CA 0.271 54.312 54.000 0.068 0.000 0.839 142 D CB 1.450 42.282 40.800 0.054 0.000 0.963 142 D HN 0.103 nan 8.370 nan 0.000 0.506 143 V N 0.757 120.744 119.914 0.122 0.000 2.667 143 V HA 0.374 4.507 4.120 0.022 0.000 0.308 143 V C -0.211 175.984 176.094 0.168 0.000 1.048 143 V CA -0.916 61.459 62.300 0.126 0.000 0.928 143 V CB 2.657 34.585 31.823 0.175 0.000 1.004 143 V HN 0.106 nan 8.190 nan 0.000 0.444 144 c N 4.026 122.690 118.600 0.107 0.000 2.442 144 c HA 0.712 5.295 4.570 0.022 0.000 0.335 144 c C -0.602 173.534 174.090 0.076 0.000 1.134 144 c CA -0.221 56.190 56.329 0.137 0.000 1.344 144 c CB -0.052 42.496 42.510 0.064 0.000 1.956 144 c HN 0.962 nan 8.230 nan 0.000 0.438 145 E N 1.955 122.272 120.200 0.194 0.000 2.359 145 E HA 0.481 4.844 4.350 0.022 0.000 0.266 145 E C -0.041 176.653 176.600 0.157 0.000 0.920 145 E CA -0.066 56.296 56.400 -0.063 0.000 0.788 145 E CB 2.284 31.557 29.700 -0.712 0.000 1.279 145 E HN 0.809 nan 8.360 nan 0.000 0.438 146 T N -1.541 113.052 114.554 0.066 0.000 2.813 146 T HA 0.016 4.379 4.350 0.022 0.000 0.297 146 T C 1.313 176.276 174.700 0.439 0.000 1.036 146 T CA -0.174 62.064 62.100 0.230 0.000 1.044 146 T CB 0.641 69.595 68.868 0.143 0.000 0.993 146 T HN 0.507 nan 8.240 nan 0.000 0.535 147 H N 0.852 120.194 119.070 0.454 0.000 2.352 147 H HA -0.104 4.462 4.556 0.018 0.000 0.299 147 H C 1.836 177.332 175.328 0.280 0.000 1.097 147 H CA 2.180 58.504 56.048 0.459 0.000 1.311 147 H CB -0.149 29.844 29.762 0.385 0.000 1.377 147 H HN 0.556 nan 8.280 nan 0.000 0.504 148 L N 0.681 122.123 121.223 0.364 0.000 2.046 148 L HA -0.140 4.213 4.340 0.022 0.000 0.208 148 L C 2.661 179.588 176.870 0.094 0.000 1.077 148 L CA 2.397 57.367 54.840 0.217 0.000 0.747 148 L CB -1.109 41.033 42.059 0.138 0.000 0.896 148 L HN 0.340 nan 8.230 nan 0.000 0.432 149 H N -1.688 117.347 119.070 -0.059 0.000 2.289 149 H HA -0.272 4.298 4.556 0.023 0.000 0.296 149 H C 1.882 177.039 175.328 -0.285 0.000 1.091 149 H CA 2.678 58.578 56.048 -0.248 0.000 1.274 149 H CB -0.566 28.928 29.762 -0.447 0.000 1.364 149 H HN 0.488 nan 8.280 nan 0.000 0.490 150 W N -0.294 121.006 121.300 0.000 0.000 2.402 150 W HA -0.131 4.541 4.660 0.021 0.000 0.286 150 W C 2.845 179.154 176.519 -0.349 0.000 1.221 150 W CA 0.934 58.192 57.345 -0.146 0.000 1.257 150 W CB -0.214 29.213 29.460 -0.054 0.000 1.120 150 W HN 0.402 nan 8.180 nan 0.000 0.551 151 H N -0.220 118.706 119.070 -0.240 0.000 2.389 151 H HA -0.108 4.458 4.556 0.017 0.000 0.299 151 H C 1.689 176.772 175.328 -0.409 0.000 1.081 151 H CA 1.949 57.715 56.048 -0.470 0.000 1.345 151 H CB -0.107 29.414 29.762 -0.402 0.000 1.393 151 H HN -0.030 nan 8.280 nan 0.000 0.520 152 T N 0.530 114.924 114.554 -0.267 0.000 2.777 152 T HA -0.078 4.285 4.350 0.022 0.000 0.266 152 T C 2.337 176.798 174.700 -0.399 0.000 1.040 152 T CA 1.097 63.016 62.100 -0.301 0.000 1.141 152 T CB -0.341 68.385 68.868 -0.236 0.000 0.868 152 T HN 0.110 nan 8.240 nan 0.000 0.444 153 V N 1.692 121.342 119.914 -0.442 0.000 2.287 153 V HA -0.203 3.930 4.120 0.022 0.000 0.248 153 V C 2.859 178.647 176.094 -0.511 0.000 1.053 153 V CA 1.848 63.920 62.300 -0.381 0.000 1.027 153 V CB -1.162 30.525 31.823 -0.227 0.000 0.646 153 V HN 0.535 nan 8.190 nan 0.000 0.447 154 A N -0.320 122.020 122.820 -0.799 0.000 1.858 154 A HA -0.272 4.061 4.320 0.022 0.000 0.216 154 A C 2.338 179.422 177.584 -0.833 0.000 1.190 154 A CA 2.236 53.408 52.037 -1.442 0.000 0.617 154 A CB -0.544 17.577 19.000 -1.465 0.000 0.827 154 A HN 0.525 nan 8.150 nan 0.000 0.443 155 K N -0.128 119.856 120.400 -0.694 0.000 2.032 155 K HA -0.208 4.125 4.320 0.022 0.000 0.209 155 K C 1.888 178.324 176.600 -0.273 0.000 1.048 155 K CA 1.860 57.874 56.287 -0.455 0.000 0.927 155 K CB -0.211 32.006 32.500 -0.471 0.000 0.712 155 K HN 0.637 nan 8.250 nan 0.000 0.441 156 E N -0.470 119.571 120.200 -0.266 0.000 2.152 156 E HA -0.104 4.259 4.350 0.022 0.000 0.192 156 E C 1.937 178.468 176.600 -0.114 0.000 0.983 156 E CA 1.331 57.633 56.400 -0.163 0.000 0.818 156 E CB 0.016 29.621 29.700 -0.158 0.000 0.758 156 E HN 0.370 nan 8.360 nan 0.000 0.467 157 T N 0.919 115.392 114.554 -0.134 0.000 2.708 157 T HA -0.173 4.190 4.350 0.022 0.000 0.266 157 T C 2.158 176.879 174.700 0.035 0.000 1.037 157 T CA 1.134 63.225 62.100 -0.014 0.000 1.146 157 T CB -0.404 68.517 68.868 0.087 0.000 0.865 157 T HN 0.294 nan 8.240 nan 0.000 0.435 158 c N 1.382 119.995 118.600 0.022 0.000 2.429 158 c HA -0.046 4.537 4.570 0.022 0.000 0.277 158 c C 3.217 177.318 174.090 0.018 0.000 1.262 158 c CA 0.738 57.099 56.329 0.053 0.000 1.733 158 c CB -1.265 41.277 42.510 0.054 0.000 2.010 158 c HN 0.527 nan 8.230 nan 0.000 0.483 159 S N 0.226 115.916 115.700 -0.017 0.000 2.368 159 S HA -0.232 4.251 4.470 0.022 0.000 0.225 159 S C 1.792 176.388 174.600 -0.008 0.000 1.030 159 S CA 1.484 59.674 58.200 -0.016 0.000 0.999 159 S CB -0.510 62.667 63.200 -0.037 0.000 0.844 159 S HN 0.744 nan 8.310 nan 0.000 0.459 160 E N 1.096 121.290 120.200 -0.010 0.000 2.219 160 E HA -0.201 4.162 4.350 0.022 0.000 0.198 160 E C 0.952 177.556 176.600 0.007 0.000 0.998 160 E CA 1.016 57.414 56.400 -0.003 0.000 0.818 160 E CB 0.035 29.734 29.700 -0.001 0.000 0.741 160 E HN 0.452 nan 8.360 nan 0.000 0.477 161 K N -0.460 119.949 120.400 0.015 0.000 2.399 161 K HA 0.184 4.517 4.320 0.022 0.000 0.204 161 K C 0.094 176.704 176.600 0.017 0.000 1.023 161 K CA 0.309 56.606 56.287 0.018 0.000 1.127 161 K CB 0.897 33.413 32.500 0.026 0.000 0.856 161 K HN -0.114 nan 8.250 nan 0.000 0.514 162 S N 1.219 116.927 115.700 0.014 0.000 3.641 162 S HA -0.148 4.335 4.470 0.022 0.000 0.346 162 S C 0.231 174.845 174.600 0.023 0.000 1.074 162 S CA 1.171 59.380 58.200 0.015 0.000 1.026 162 S CB -1.804 61.403 63.200 0.012 0.000 0.908 162 S HN 0.703 nan 8.310 nan 0.000 0.479 163 T N -0.800 113.772 114.554 0.031 0.000 2.919 163 T HA 0.701 5.064 4.350 0.022 0.000 0.282 163 T C -0.522 174.214 174.700 0.060 0.000 1.020 163 T CA -0.998 61.130 62.100 0.046 0.000 0.994 163 T CB 1.169 70.066 68.868 0.049 0.000 1.180 163 T HN 0.126 nan 8.240 nan 0.000 0.566 164 N N 0.557 119.317 118.700 0.100 0.000 2.321 164 N HA 0.421 5.174 4.740 0.022 0.000 0.299 164 N C -1.249 174.382 175.510 0.203 0.000 1.048 164 N CA -0.672 52.451 53.050 0.122 0.000 0.836 164 N CB 2.063 40.630 38.487 0.133 0.000 1.269 164 N HN 0.637 nan 8.380 nan 0.000 0.486 165 L N 3.043 124.341 121.223 0.125 0.000 2.418 165 L HA 0.157 4.510 4.340 0.022 0.000 0.274 165 L C 0.838 177.835 176.870 0.213 0.000 1.135 165 L CA 0.638 55.570 54.840 0.153 0.000 0.870 165 L CB -0.181 41.873 42.059 -0.009 0.000 1.154 165 L HN 0.560 nan 8.230 nan 0.000 0.462 166 H N 1.863 121.005 119.070 0.120 0.000 3.897 166 H HA 0.182 4.741 4.556 0.005 0.000 0.199 166 H C -0.550 174.874 175.328 0.160 0.000 1.454 166 H CA -0.325 55.793 56.048 0.117 0.000 1.734 166 H CB 0.330 30.139 29.762 0.078 0.000 1.492 166 H HN 0.593 nan 8.280 nan 0.000 0.527 167 D N -0.184 120.368 120.400 0.253 0.000 2.344 167 D HA 0.144 4.797 4.640 0.022 0.000 0.244 167 D C -1.005 175.402 176.300 0.178 0.000 1.134 167 D CA 0.084 54.144 54.000 0.099 0.000 0.930 167 D CB 0.387 41.214 40.800 0.044 0.000 1.175 167 D HN 0.266 nan 8.370 nan 0.000 0.437 168 Y N -1.269 119.075 120.300 0.074 0.000 2.609 168 Y HA 0.712 5.283 4.550 0.036 0.000 0.336 168 Y C -0.574 175.337 175.900 0.019 0.000 1.129 168 Y CA -1.399 56.737 58.100 0.061 0.000 1.040 168 Y CB 1.223 39.715 38.460 0.054 0.000 1.310 168 Y HN 0.420 nan 8.280 nan 0.000 0.460 169 G N 1.612 110.483 108.800 0.117 0.000 2.719 169 G HA2 0.546 4.519 3.960 0.022 0.000 0.298 169 G HA3 0.546 4.519 3.960 0.022 0.000 0.298 169 G C -1.923 172.930 174.900 -0.078 0.000 1.411 169 G CA -1.198 43.894 45.100 -0.013 0.000 0.991 169 G HN 0.592 nan 8.290 nan 0.000 0.509 170 M N 0.814 120.256 119.600 -0.263 0.000 2.235 170 M HA 0.554 5.048 4.480 0.022 0.000 0.351 170 M C -0.235 175.871 176.300 -0.324 0.000 1.178 170 M CA -0.063 54.903 55.300 -0.556 0.000 1.143 170 M CB 1.127 32.799 32.600 -1.546 0.000 1.530 170 M HN 0.315 nan 8.290 nan 0.000 0.461 171 L N 3.893 124.980 121.223 -0.228 0.000 2.346 171 L HA 0.553 4.906 4.340 0.022 0.000 0.274 171 L C -0.505 176.421 176.870 0.093 0.000 1.007 171 L CA -1.090 53.718 54.840 -0.052 0.000 0.818 171 L CB 1.386 43.387 42.059 -0.097 0.000 1.284 171 L HN 0.586 nan 8.230 nan 0.000 0.424 172 L N 2.283 123.581 121.223 0.124 0.000 3.671 172 L HA -0.122 4.231 4.340 0.022 0.000 0.609 172 L C -2.235 174.738 176.870 0.171 0.000 1.251 172 L CA -0.651 54.259 54.840 0.117 0.000 0.934 172 L CB -1.263 40.833 42.059 0.061 0.000 1.496 172 L HN 0.444 nan 8.230 nan 0.000 0.854 173 P HA 0.041 nan 4.420 nan 0.000 0.267 173 P C 0.517 177.773 177.300 -0.074 0.000 1.205 173 P CA -0.006 63.076 63.100 -0.031 0.000 0.765 173 P CB 0.944 32.648 31.700 0.007 0.000 0.828 174 c N 1.634 120.144 118.600 -0.150 0.000 3.226 174 c HA 0.792 5.375 4.570 0.022 0.000 0.258 174 c C 0.608 174.643 174.090 -0.092 0.000 1.688 174 c CA -0.064 56.224 56.329 -0.068 0.000 1.774 174 c CB -0.330 42.178 42.510 -0.004 0.000 3.167 174 c HN 0.726 nan 8.230 nan 0.000 0.509 175 G N 0.804 109.511 108.800 -0.154 0.000 2.345 175 G HA2 0.327 4.301 3.960 0.022 0.000 0.285 175 G HA3 0.327 4.301 3.960 0.022 0.000 0.285 175 G C -1.473 173.328 174.900 -0.165 0.000 1.297 175 G CA -0.909 44.118 45.100 -0.122 0.000 0.875 175 G HN 0.317 nan 8.290 nan 0.000 0.506 176 I N 1.338 121.847 120.570 -0.101 0.000 2.421 176 I HA 0.192 4.376 4.170 0.022 0.000 0.291 176 I C 0.361 176.432 176.117 -0.077 0.000 1.089 176 I CA 0.351 61.606 61.300 -0.075 0.000 1.354 176 I CB 0.639 38.621 38.000 -0.030 0.000 1.413 176 I HN 0.555 nan 8.210 nan 0.000 0.513 177 D N 3.922 124.265 120.400 -0.095 0.000 2.911 177 D HA -0.166 4.487 4.640 0.022 0.000 0.227 177 D C -0.194 176.063 176.300 -0.072 0.000 1.164 177 D CA 1.261 55.280 54.000 0.031 0.000 0.782 177 D CB -0.339 40.552 40.800 0.153 0.000 1.094 177 D HN 0.463 nan 8.370 nan 0.000 0.425 178 K N -0.272 119.822 120.400 -0.510 0.000 2.318 178 K HA 0.700 5.033 4.320 0.022 0.000 0.249 178 K C -0.114 176.029 176.600 -0.761 0.000 0.942 178 K CA -0.483 55.614 56.287 -0.316 0.000 0.808 178 K CB 1.809 34.246 32.500 -0.105 0.000 1.189 178 K HN -0.092 nan 8.250 nan 0.000 0.428 179 F N -0.315 119.814 119.950 0.298 0.000 2.643 179 F HA 0.428 4.972 4.527 0.028 0.000 0.314 179 F C 1.171 177.132 175.800 0.269 0.000 1.096 179 F CA -0.963 57.147 58.000 0.183 0.000 0.953 179 F CB 1.610 40.629 39.000 0.032 0.000 1.345 179 F HN 0.309 nan 8.300 nan 0.000 0.468 180 R N 0.423 121.055 120.500 0.220 0.000 2.334 180 R HA 0.498 4.851 4.340 0.022 0.000 0.216 180 R C 0.165 176.340 176.300 -0.209 0.000 0.905 180 R CA 0.047 56.250 56.100 0.171 0.000 1.064 180 R CB 0.551 30.920 30.300 0.114 0.000 1.046 180 R HN 0.807 nan 8.270 nan 0.000 0.508 181 G N -0.460 107.859 108.800 -0.802 0.000 2.430 181 G HA2 0.385 4.358 3.960 0.022 0.000 0.300 181 G HA3 0.385 4.358 3.960 0.022 0.000 0.300 181 G C -2.009 172.225 174.900 -1.109 0.000 1.330 181 G CA -0.391 43.960 45.100 -1.249 0.000 0.813 181 G HN -0.041 nan 8.290 nan 0.000 0.487 182 V N -0.328 119.224 119.914 -0.604 0.000 3.048 182 V HA 0.800 4.933 4.120 0.022 0.000 0.303 182 V C -1.452 174.715 176.094 0.123 0.000 1.214 182 V CA -0.515 61.662 62.300 -0.206 0.000 0.984 182 V CB 2.015 33.785 31.823 -0.089 0.000 1.054 182 V HN 1.211 nan 8.190 nan 0.000 0.430 183 E N 5.212 125.492 120.200 0.133 0.000 2.256 183 E HA 0.834 5.197 4.350 0.022 0.000 0.267 183 E C -1.441 175.207 176.600 0.080 0.000 0.892 183 E CA -0.631 55.789 56.400 0.033 0.000 0.775 183 E CB 2.532 32.190 29.700 -0.070 0.000 1.207 183 E HN 0.765 nan 8.360 nan 0.000 0.420 184 F N -1.296 118.414 119.950 -0.400 0.000 2.773 184 F HA 0.645 5.181 4.527 0.015 0.000 0.314 184 F C -1.836 173.717 175.800 -0.412 0.000 1.160 184 F CA -1.304 56.535 58.000 -0.270 0.000 0.920 184 F CB 0.848 39.794 39.000 -0.090 0.000 1.323 184 F HN 0.234 nan 8.300 nan 0.000 0.457 185 V N 0.999 120.902 119.914 -0.017 0.000 2.540 185 V HA 0.556 4.689 4.120 0.022 0.000 0.302 185 V C -0.850 175.310 176.094 0.110 0.000 1.035 185 V CA -0.673 61.596 62.300 -0.052 0.000 0.873 185 V CB 1.621 33.445 31.823 0.002 0.000 0.992 185 V HN 1.054 nan 8.190 nan 0.000 0.428 186 c N 4.130 122.763 118.600 0.056 0.000 2.351 186 c HA 0.750 5.333 4.570 0.022 0.000 0.326 186 c C 0.227 174.319 174.090 0.004 0.000 1.272 186 c CA -0.715 55.670 56.329 0.093 0.000 1.650 186 c CB 0.363 42.935 42.510 0.104 0.000 2.257 186 c HN 0.944 nan 8.230 nan 0.000 0.505 187 c N 3.527 122.129 118.600 0.004 0.000 2.707 187 c HA 0.429 5.013 4.570 0.022 0.000 0.313 187 c C -1.276 172.828 174.090 0.024 0.000 1.209 187 c CA -0.912 55.373 56.329 -0.074 0.000 1.635 187 c CB 1.899 44.208 42.510 -0.335 0.000 2.206 187 c HN 0.630 nan 8.230 nan 0.000 0.485 188 P HA -0.080 nan 4.420 nan 0.000 0.216 188 P C -0.202 177.132 177.300 0.057 0.000 1.150 188 P CA 1.485 64.603 63.100 0.030 0.000 0.843 188 P CB 0.113 31.823 31.700 0.017 0.000 0.787 189 L N 0.000 121.274 121.223 0.085 0.000 2.949 189 L HA 0.000 4.353 4.340 0.022 0.000 0.249 189 L CA 0.000 54.913 54.840 0.122 0.000 0.813 189 L CB 0.000 42.115 42.059 0.094 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502