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 2fk2_1_A DATA FIRST_RESID 131 DATA SEQUENCE EAcKFLHQER MDVcETHLHW HTVAKETcSE KSTNLHDYGM LLPcGIDKFR DATA SEQUENCE GVEFVccPL 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.604 176.600 0.006 0.000 1.382 131 E CA 0.000 56.404 56.400 0.007 0.000 0.976 131 E CB 0.000 29.706 29.700 0.010 0.000 0.812 132 A N 1.620 124.446 122.820 0.010 0.000 2.263 132 A HA 0.719 5.044 4.320 0.010 0.000 0.318 132 A C -0.264 177.332 177.584 0.019 0.000 1.111 132 A CA -0.516 51.528 52.037 0.011 0.000 0.901 132 A CB 0.682 19.689 19.000 0.011 0.000 1.280 132 A HN 0.675 nan 8.150 nan 0.000 0.503 133 c N -0.109 118.507 118.600 0.026 0.000 2.595 133 c HA 0.603 5.179 4.570 0.010 0.000 0.384 133 c C 0.530 174.654 174.090 0.057 0.000 1.289 133 c CA -0.149 56.207 56.329 0.046 0.000 2.372 133 c CB 0.162 42.708 42.510 0.059 0.000 2.593 133 c HN 0.799 nan 8.230 nan 0.000 0.639 134 K N 1.005 121.442 120.400 0.062 0.000 2.292 134 K HA 0.532 4.858 4.320 0.010 0.000 0.257 134 K C -1.083 175.552 176.600 0.059 0.000 0.940 134 K CA -0.334 55.987 56.287 0.055 0.000 0.811 134 K CB 0.536 33.049 32.500 0.022 0.000 1.120 134 K HN 0.510 nan 8.250 nan 0.000 0.428 135 F N 5.711 125.613 119.950 -0.080 0.000 2.410 135 F HA 0.516 5.050 4.527 0.011 0.000 0.348 135 F C -1.136 174.529 175.800 -0.226 0.000 1.106 135 F CA -0.308 57.611 58.000 -0.135 0.000 1.163 135 F CB 0.480 39.431 39.000 -0.081 0.000 1.129 135 F HN 0.392 nan 8.300 nan 0.000 0.516 136 L N 5.372 125.922 121.223 -1.122 0.000 2.350 136 L HA 0.457 4.803 4.340 0.010 0.000 0.260 136 L C -1.479 174.681 176.870 -1.184 0.000 1.015 136 L CA -1.097 53.127 54.840 -1.026 0.000 0.821 136 L CB 2.496 43.888 42.059 -1.112 0.000 1.370 136 L HN 0.674 nan 8.230 nan 0.000 0.416 137 H N 1.156 119.843 119.070 -0.639 0.000 2.782 137 H HA 0.506 5.067 4.556 0.008 0.000 0.347 137 H C -1.552 173.721 175.328 -0.092 0.000 1.038 137 H CA -0.378 55.473 56.048 -0.328 0.000 1.255 137 H CB 1.722 31.393 29.762 -0.152 0.000 1.623 137 H HN 0.517 nan 8.280 nan 0.000 0.525 138 Q N 3.718 123.535 119.800 0.028 0.000 2.331 138 Q HA 0.280 4.626 4.340 0.010 0.000 0.272 138 Q C -1.212 174.778 176.000 -0.017 0.000 1.062 138 Q CA -0.948 54.957 55.803 0.169 0.000 0.806 138 Q CB 3.172 32.098 28.738 0.312 0.000 1.312 138 Q HN 0.801 nan 8.270 nan 0.000 0.431 139 E N 1.643 121.910 120.200 0.112 0.000 2.446 139 E HA 0.660 5.016 4.350 0.010 0.000 0.276 139 E C -0.947 175.792 176.600 0.231 0.000 0.969 139 E CA -1.171 55.251 56.400 0.037 0.000 0.800 139 E CB 2.079 31.785 29.700 0.011 0.000 1.341 139 E HN 0.225 nan 8.360 nan 0.000 0.460 140 R N 0.748 121.421 120.500 0.288 0.000 2.686 140 R HA 0.410 4.756 4.340 0.010 0.000 0.286 140 R C 0.056 176.468 176.300 0.187 0.000 0.969 140 R CA -0.699 55.571 56.100 0.282 0.000 0.898 140 R CB 1.629 32.157 30.300 0.381 0.000 1.183 140 R HN 0.749 nan 8.270 nan 0.000 0.456 141 M N 0.986 120.667 119.600 0.135 0.000 2.333 141 M HA 0.034 4.520 4.480 0.010 0.000 0.257 141 M C 0.385 176.734 176.300 0.083 0.000 1.078 141 M CA 0.432 55.791 55.300 0.099 0.000 1.005 141 M CB 0.325 32.971 32.600 0.077 0.000 1.444 141 M HN 0.472 nan 8.290 nan 0.000 0.496 142 D N -0.589 119.864 120.400 0.089 0.000 2.449 142 D HA 0.146 4.792 4.640 0.010 0.000 0.210 142 D C 0.424 176.754 176.300 0.051 0.000 1.094 142 D CA 0.231 54.267 54.000 0.060 0.000 0.846 142 D CB 0.927 41.755 40.800 0.047 0.000 1.003 142 D HN 0.166 nan 8.370 nan 0.000 0.504 143 V N -0.006 119.955 119.914 0.079 0.000 3.147 143 V HA 0.427 4.553 4.120 0.010 0.000 0.306 143 V C -1.770 174.396 176.094 0.121 0.000 1.209 143 V CA -1.038 61.294 62.300 0.053 0.000 1.023 143 V CB 2.520 34.329 31.823 -0.023 0.000 1.059 143 V HN 0.364 nan 8.190 nan 0.000 0.435 144 c N 4.917 123.569 118.600 0.086 0.000 2.321 144 c HA 0.814 5.390 4.570 0.010 0.000 0.323 144 c C -0.580 173.581 174.090 0.118 0.000 1.191 144 c CA -0.241 56.173 56.329 0.141 0.000 1.455 144 c CB -0.036 42.517 42.510 0.071 0.000 2.083 144 c HN 0.926 nan 8.230 nan 0.000 0.442 145 E N 2.192 122.548 120.200 0.260 0.000 2.320 145 E HA 0.493 4.849 4.350 0.010 0.000 0.264 145 E C 0.109 176.925 176.600 0.361 0.000 0.923 145 E CA -0.012 56.447 56.400 0.099 0.000 0.796 145 E CB 2.364 31.810 29.700 -0.423 0.000 1.262 145 E HN 0.823 nan 8.360 nan 0.000 0.428 146 T N -2.386 112.322 114.554 0.256 0.000 2.788 146 T HA 0.052 4.408 4.350 0.010 0.000 0.287 146 T C 1.346 176.422 174.700 0.627 0.000 1.007 146 T CA 0.070 62.418 62.100 0.413 0.000 1.005 146 T CB 0.528 69.546 68.868 0.250 0.000 1.012 146 T HN 0.682 nan 8.240 nan 0.000 0.530 147 H N 0.021 119.414 119.070 0.538 0.000 2.321 147 H HA -0.144 4.418 4.556 0.009 0.000 0.295 147 H C 2.036 177.535 175.328 0.286 0.000 1.102 147 H CA 1.761 58.040 56.048 0.385 0.000 1.266 147 H CB -0.157 29.785 29.762 0.299 0.000 1.363 147 H HN 0.432 nan 8.280 nan 0.000 0.492 148 L N 0.530 121.998 121.223 0.409 0.000 2.043 148 L HA -0.217 4.129 4.340 0.010 0.000 0.212 148 L C 2.443 179.381 176.870 0.115 0.000 1.075 148 L CA 2.554 57.524 54.840 0.216 0.000 0.752 148 L CB -1.156 40.953 42.059 0.083 0.000 0.891 148 L HN 0.476 nan 8.230 nan 0.000 0.432 149 H N -1.935 117.124 119.070 -0.017 0.000 2.319 149 H HA -0.234 4.329 4.556 0.011 0.000 0.299 149 H C 1.856 177.026 175.328 -0.263 0.000 1.092 149 H CA 2.465 58.375 56.048 -0.229 0.000 1.302 149 H CB -0.595 28.913 29.762 -0.423 0.000 1.373 149 H HN 0.490 nan 8.280 nan 0.000 0.497 150 W N -0.347 120.909 121.300 -0.074 0.000 2.418 150 W HA -0.063 4.601 4.660 0.007 0.000 0.292 150 W C 2.725 179.076 176.519 -0.281 0.000 1.213 150 W CA 1.144 58.367 57.345 -0.202 0.000 1.283 150 W CB -0.422 29.003 29.460 -0.057 0.000 1.119 150 W HN 0.392 nan 8.180 nan 0.000 0.542 151 H N -0.509 118.489 119.070 -0.119 0.000 2.352 151 H HA -0.171 4.391 4.556 0.008 0.000 0.299 151 H C 1.973 177.063 175.328 -0.397 0.000 1.097 151 H CA 1.750 57.542 56.048 -0.428 0.000 1.311 151 H CB 0.145 29.782 29.762 -0.209 0.000 1.377 151 H HN -0.085 nan 8.280 nan 0.000 0.504 152 T N -0.080 114.342 114.554 -0.219 0.000 2.708 152 T HA -0.137 4.219 4.350 0.010 0.000 0.266 152 T C 2.168 176.679 174.700 -0.315 0.000 1.037 152 T CA 1.171 63.096 62.100 -0.293 0.000 1.146 152 T CB -0.336 68.372 68.868 -0.268 0.000 0.865 152 T HN 0.122 nan 8.240 nan 0.000 0.435 153 V N 1.680 121.357 119.914 -0.396 0.000 2.287 153 V HA -0.199 3.927 4.120 0.010 0.000 0.248 153 V C 2.872 178.724 176.094 -0.404 0.000 1.053 153 V CA 1.834 63.923 62.300 -0.353 0.000 1.027 153 V CB -1.188 30.436 31.823 -0.332 0.000 0.646 153 V HN 0.536 nan 8.190 nan 0.000 0.447 154 A N -0.558 121.902 122.820 -0.600 0.000 1.902 154 A HA -0.247 4.079 4.320 0.010 0.000 0.217 154 A C 2.295 179.526 177.584 -0.589 0.000 1.181 154 A CA 2.028 53.385 52.037 -1.133 0.000 0.623 154 A CB -0.463 17.816 19.000 -1.201 0.000 0.818 154 A HN 0.535 nan 8.150 nan 0.000 0.443 155 K N -0.390 119.804 120.400 -0.343 0.000 2.032 155 K HA -0.174 4.152 4.320 0.010 0.000 0.209 155 K C 1.970 178.486 176.600 -0.142 0.000 1.048 155 K CA 1.771 57.946 56.287 -0.186 0.000 0.927 155 K CB -0.201 32.191 32.500 -0.181 0.000 0.712 155 K HN 0.625 nan 8.250 nan 0.000 0.441 156 E N -0.223 119.880 120.200 -0.162 0.000 2.208 156 E HA -0.088 4.268 4.350 0.010 0.000 0.193 156 E C 1.914 178.480 176.600 -0.057 0.000 0.988 156 E CA 0.992 57.332 56.400 -0.101 0.000 0.828 156 E CB 0.058 29.693 29.700 -0.109 0.000 0.763 156 E HN 0.260 nan 8.360 nan 0.000 0.478 157 T N 0.635 115.149 114.554 -0.067 0.000 2.746 157 T HA -0.155 4.201 4.350 0.010 0.000 0.267 157 T C 2.095 176.851 174.700 0.093 0.000 1.039 157 T CA 0.965 63.091 62.100 0.044 0.000 1.142 157 T CB -0.312 68.640 68.868 0.140 0.000 0.866 157 T HN 0.291 nan 8.240 nan 0.000 0.444 158 c N 1.262 119.914 118.600 0.087 0.000 2.446 158 c HA -0.006 4.570 4.570 0.010 0.000 0.277 158 c C 3.199 177.323 174.090 0.057 0.000 1.275 158 c CA 0.579 56.974 56.329 0.111 0.000 1.727 158 c CB -1.167 41.411 42.510 0.115 0.000 2.010 158 c HN 0.505 nan 8.230 nan 0.000 0.486 159 S N 0.518 116.232 115.700 0.022 0.000 2.399 159 S HA -0.159 4.317 4.470 0.010 0.000 0.231 159 S C 1.654 176.262 174.600 0.015 0.000 1.022 159 S CA 1.180 59.387 58.200 0.011 0.000 0.983 159 S CB -0.372 62.822 63.200 -0.010 0.000 0.803 159 S HN 0.690 nan 8.310 nan 0.000 0.480 160 E N 0.795 121.006 120.200 0.018 0.000 2.268 160 E HA -0.059 4.297 4.350 0.010 0.000 0.195 160 E C 1.088 177.705 176.600 0.027 0.000 0.995 160 E CA 0.700 57.112 56.400 0.020 0.000 0.836 160 E CB 0.014 29.727 29.700 0.022 0.000 0.763 160 E HN 0.403 nan 8.360 nan 0.000 0.491 161 K N 0.254 120.677 120.400 0.038 0.000 2.437 161 K HA 0.171 4.497 4.320 0.010 0.000 0.205 161 K C -0.019 176.601 176.600 0.033 0.000 1.026 161 K CA -0.071 56.239 56.287 0.038 0.000 1.153 161 K CB 0.780 33.311 32.500 0.052 0.000 0.863 161 K HN -0.158 nan 8.250 nan 0.000 0.502 162 S N 1.309 117.026 115.700 0.028 0.000 3.631 162 S HA -0.147 4.329 4.470 0.010 0.000 0.366 162 S C 0.021 174.638 174.600 0.029 0.000 0.993 162 S CA 1.144 59.358 58.200 0.024 0.000 1.167 162 S CB -1.419 61.792 63.200 0.019 0.000 0.909 162 S HN 0.716 nan 8.310 nan 0.000 0.478 163 T N -1.274 113.304 114.554 0.039 0.000 2.804 163 T HA 0.705 5.061 4.350 0.010 0.000 0.290 163 T C -1.023 173.709 174.700 0.054 0.000 1.099 163 T CA -1.030 61.099 62.100 0.047 0.000 1.011 163 T CB 1.433 70.338 68.868 0.062 0.000 1.291 163 T HN 0.079 nan 8.240 nan 0.000 0.523 164 N N 0.567 119.307 118.700 0.066 0.000 2.314 164 N HA 0.469 5.215 4.740 0.010 0.000 0.304 164 N C -1.102 174.479 175.510 0.118 0.000 1.073 164 N CA -0.671 52.425 53.050 0.076 0.000 0.822 164 N CB 2.006 40.536 38.487 0.071 0.000 1.280 164 N HN 0.720 nan 8.380 nan 0.000 0.489 165 L N 2.166 123.458 121.223 0.115 0.000 2.462 165 L HA 0.087 4.433 4.340 0.010 0.000 0.272 165 L C 1.182 178.178 176.870 0.211 0.000 1.166 165 L CA 0.702 55.633 54.840 0.151 0.000 0.880 165 L CB 0.243 42.342 42.059 0.066 0.000 1.142 165 L HN 0.641 nan 8.230 nan 0.000 0.473 166 H N 2.926 122.075 119.070 0.132 0.000 2.422 166 H HA 0.287 4.848 4.556 0.009 0.000 0.303 166 H C -0.513 174.901 175.328 0.143 0.000 1.033 166 H CA 0.920 57.039 56.048 0.119 0.000 1.335 166 H CB 0.544 30.363 29.762 0.096 0.000 1.458 166 H HN 0.807 nan 8.280 nan 0.000 0.556 167 D N -0.947 119.482 120.400 0.047 0.000 2.623 167 D HA 0.175 4.821 4.640 0.010 0.000 0.241 167 D C -1.293 175.121 176.300 0.190 0.000 1.241 167 D CA -0.722 53.279 54.000 0.002 0.000 0.788 167 D CB 2.012 42.697 40.800 -0.192 0.000 1.413 167 D HN 0.259 nan 8.370 nan 0.000 0.429 168 Y N -1.653 118.585 120.300 -0.103 0.000 2.609 168 Y HA 0.780 5.337 4.550 0.012 0.000 0.336 168 Y C -0.979 174.826 175.900 -0.159 0.000 1.129 168 Y CA -1.089 56.959 58.100 -0.087 0.000 1.040 168 Y CB 1.605 39.971 38.460 -0.158 0.000 1.310 168 Y HN 0.644 nan 8.280 nan 0.000 0.460 169 G N 2.760 111.472 108.800 -0.148 0.000 2.731 169 G HA2 0.554 4.520 3.960 0.010 0.000 0.298 169 G HA3 0.554 4.520 3.960 0.010 0.000 0.298 169 G C -1.249 173.488 174.900 -0.271 0.000 1.424 169 G CA -1.313 43.615 45.100 -0.286 0.000 1.029 169 G HN 0.517 nan 8.290 nan 0.000 0.518 170 M N 1.014 120.347 119.600 -0.443 0.000 2.226 170 M HA 0.408 4.894 4.480 0.010 0.000 0.324 170 M C -0.108 175.980 176.300 -0.354 0.000 1.112 170 M CA -0.001 54.945 55.300 -0.590 0.000 1.176 170 M CB 0.679 32.500 32.600 -1.298 0.000 1.430 170 M HN 0.252 nan 8.290 nan 0.000 0.462 171 L N 1.383 122.407 121.223 -0.332 0.000 2.341 171 L HA 0.517 4.863 4.340 0.010 0.000 0.267 171 L C -0.019 176.830 176.870 -0.035 0.000 1.009 171 L CA -1.018 53.716 54.840 -0.177 0.000 0.819 171 L CB 1.670 43.561 42.059 -0.280 0.000 1.323 171 L HN 0.607 nan 8.230 nan 0.000 0.425 172 L N 1.684 122.923 121.223 0.026 0.000 3.573 172 L HA -0.122 4.224 4.340 0.010 0.000 0.578 172 L C -2.201 174.720 176.870 0.085 0.000 1.299 172 L CA -0.656 54.210 54.840 0.042 0.000 0.914 172 L CB -1.397 40.665 42.059 0.005 0.000 1.563 172 L HN 0.435 nan 8.230 nan 0.000 0.860 173 P HA 0.121 nan 4.420 nan 0.000 0.264 173 P C -0.130 177.118 177.300 -0.088 0.000 1.183 173 P CA 0.079 63.156 63.100 -0.038 0.000 0.763 173 P CB 0.905 32.592 31.700 -0.022 0.000 0.807 174 c N 0.083 118.581 118.600 -0.169 0.000 2.994 174 c HA 0.903 5.479 4.570 0.010 0.000 0.305 174 c C 0.870 174.888 174.090 -0.120 0.000 1.251 174 c CA 0.285 56.560 56.329 -0.090 0.000 1.478 174 c CB 0.967 43.464 42.510 -0.022 0.000 1.922 174 c HN 0.951 nan 8.230 nan 0.000 0.472 175 G N 1.704 110.461 108.800 -0.071 0.000 2.575 175 G HA2 -0.212 3.754 3.960 0.010 0.000 0.267 175 G HA3 -0.212 3.754 3.960 0.010 0.000 0.267 175 G C 0.378 175.229 174.900 -0.082 0.000 1.264 175 G CA 0.885 45.947 45.100 -0.063 0.000 0.935 175 G HN 1.976 nan 8.290 nan 0.000 0.568 176 I N -2.331 118.196 120.570 -0.071 0.000 3.035 176 I HA 0.330 4.506 4.170 0.010 0.000 0.271 176 I C 1.160 177.218 176.117 -0.098 0.000 1.190 176 I CA 1.739 62.998 61.300 -0.068 0.000 1.472 176 I CB 0.075 38.053 38.000 -0.036 0.000 1.116 176 I HN 0.444 nan 8.210 nan 0.000 0.443 177 D N 0.165 120.489 120.400 -0.126 0.000 2.651 177 D HA 0.265 4.911 4.640 0.010 0.000 0.280 177 D C -0.014 176.134 176.300 -0.253 0.000 1.496 177 D CA -0.360 53.555 54.000 -0.141 0.000 0.792 177 D CB 0.071 40.861 40.800 -0.017 0.000 1.144 177 D HN 0.305 nan 8.370 nan 0.000 0.470 178 K N -0.503 119.652 120.400 -0.408 0.000 0.000 178 K HA 0.763 5.088 4.320 0.010 0.000 0.000 178 K C -1.038 175.119 176.600 -0.739 0.000 0.000 178 K CA -0.792 55.299 56.287 -0.328 0.000 0.000 178 K CB 1.654 34.130 32.500 -0.040 0.000 0.000 178 K HN -0.130 nan 8.250 nan 0.000 0.000 179 F N -0.712 119.381 119.950 0.239 0.000 2.686 179 F HA 0.413 4.946 4.527 0.011 0.000 0.311 179 F C 0.578 176.499 175.800 0.203 0.000 1.128 179 F CA -0.873 57.200 58.000 0.121 0.000 0.946 179 F CB 1.777 40.761 39.000 -0.026 0.000 1.336 179 F HN 0.273 nan 8.300 nan 0.000 0.457 180 R N 0.174 120.756 120.500 0.136 0.000 2.472 180 R HA 0.534 4.880 4.340 0.010 0.000 0.279 180 R C 0.060 176.120 176.300 -0.401 0.000 0.953 180 R CA -0.113 56.050 56.100 0.106 0.000 1.088 180 R CB 1.069 31.426 30.300 0.096 0.000 1.197 180 R HN 0.828 nan 8.270 nan 0.000 0.536 181 G N -0.723 107.421 108.800 -1.093 0.000 2.488 181 G HA2 0.413 4.379 3.960 0.010 0.000 0.301 181 G HA3 0.413 4.379 3.960 0.010 0.000 0.301 181 G C -2.022 172.089 174.900 -1.314 0.000 1.339 181 G CA -0.358 43.854 45.100 -1.481 0.000 0.803 181 G HN -0.047 nan 8.290 nan 0.000 0.482 182 V N -0.693 118.753 119.914 -0.780 0.000 2.969 182 V HA 0.756 4.882 4.120 0.010 0.000 0.304 182 V C -1.307 174.684 176.094 -0.171 0.000 1.192 182 V CA -0.648 61.430 62.300 -0.370 0.000 0.962 182 V CB 2.061 33.806 31.823 -0.129 0.000 1.045 182 V HN 0.880 nan 8.190 nan 0.000 0.428 183 E N 4.397 124.529 120.200 -0.113 0.000 2.207 183 E HA 0.801 5.157 4.350 0.010 0.000 0.270 183 E C -1.566 175.062 176.600 0.046 0.000 0.927 183 E CA -0.417 55.874 56.400 -0.183 0.000 0.799 183 E CB 2.260 31.886 29.700 -0.124 0.000 1.172 183 E HN 0.594 nan 8.360 nan 0.000 0.404 184 F N -1.216 118.492 119.950 -0.403 0.000 2.741 184 F HA 0.608 5.136 4.527 0.003 0.000 0.311 184 F C -1.724 173.987 175.800 -0.148 0.000 1.149 184 F CA -1.175 56.730 58.000 -0.159 0.000 0.930 184 F CB 0.654 39.609 39.000 -0.074 0.000 1.312 184 F HN 0.118 nan 8.300 nan 0.000 0.450 185 V N 1.266 121.300 119.914 0.200 0.000 2.444 185 V HA 0.463 4.589 4.120 0.010 0.000 0.294 185 V C -0.782 175.449 176.094 0.229 0.000 1.022 185 V CA -0.700 61.701 62.300 0.168 0.000 0.850 185 V CB 1.412 33.378 31.823 0.239 0.000 0.992 185 V HN 1.051 nan 8.190 nan 0.000 0.426 186 c N 4.535 123.234 118.600 0.165 0.000 2.295 186 c HA 0.686 5.262 4.570 0.010 0.000 0.331 186 c C 0.469 174.625 174.090 0.111 0.000 1.280 186 c CA -0.641 55.786 56.329 0.163 0.000 1.746 186 c CB 0.036 42.634 42.510 0.147 0.000 2.328 186 c HN 0.935 nan 8.230 nan 0.000 0.521 187 c N 3.964 122.624 118.600 0.099 0.000 2.529 187 c HA 0.567 5.143 4.570 0.010 0.000 0.329 187 c C -2.428 171.683 174.090 0.035 0.000 1.194 187 c CA -1.078 55.281 56.329 0.049 0.000 1.779 187 c CB 1.422 43.937 42.510 0.007 0.000 2.322 187 c HN 0.636 nan 8.230 nan 0.000 0.500 188 P HA 0.065 nan 4.420 nan 0.000 0.264 188 P C -0.209 177.099 177.300 0.013 0.000 1.179 188 P CA 0.485 63.594 63.100 0.015 0.000 0.763 188 P CB 0.269 31.973 31.700 0.007 0.000 0.806 189 L N 0.000 121.233 121.223 0.016 0.000 0.000 189 L HA 0.000 4.346 4.340 0.010 0.000 0.000 189 L CA 0.000 54.849 54.840 0.015 0.000 0.000 189 L CB 0.000 42.068 42.059 0.015 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000