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 2fk1_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 0.007 0.000 1.382 131 E CA 0.000 56.404 56.400 0.008 0.000 0.976 131 E CB 0.000 29.706 29.700 0.010 0.000 0.812 132 A N 1.838 124.664 122.820 0.010 0.000 2.263 132 A HA 0.711 5.037 4.320 0.011 0.000 0.318 132 A C -0.280 177.316 177.584 0.020 0.000 1.111 132 A CA -0.536 51.508 52.037 0.011 0.000 0.901 132 A CB 0.740 19.747 19.000 0.012 0.000 1.280 132 A HN 0.687 nan 8.150 nan 0.000 0.503 133 c N 0.015 118.631 118.600 0.027 0.000 2.604 133 c HA 0.596 5.172 4.570 0.011 0.000 0.396 133 c C 0.540 174.665 174.090 0.058 0.000 1.282 133 c CA -0.108 56.249 56.329 0.047 0.000 2.292 133 c CB 0.162 42.709 42.510 0.061 0.000 2.633 133 c HN 0.801 nan 8.230 nan 0.000 0.620 134 K N 1.149 121.585 120.400 0.062 0.000 2.292 134 K HA 0.533 4.860 4.320 0.011 0.000 0.257 134 K C -1.083 175.549 176.600 0.054 0.000 0.940 134 K CA -0.348 55.972 56.287 0.055 0.000 0.811 134 K CB 0.551 33.064 32.500 0.021 0.000 1.120 134 K HN 0.506 nan 8.250 nan 0.000 0.428 135 F N 5.711 125.610 119.950 -0.085 0.000 2.410 135 F HA 0.514 5.048 4.527 0.011 0.000 0.348 135 F C -1.140 174.520 175.800 -0.234 0.000 1.106 135 F CA -0.315 57.602 58.000 -0.139 0.000 1.163 135 F CB 0.471 39.422 39.000 -0.082 0.000 1.129 135 F HN 0.390 nan 8.300 nan 0.000 0.516 136 L N 5.428 125.982 121.223 -1.115 0.000 2.350 136 L HA 0.459 4.805 4.340 0.011 0.000 0.260 136 L C -1.471 174.713 176.870 -1.143 0.000 1.015 136 L CA -1.109 53.127 54.840 -1.007 0.000 0.821 136 L CB 2.538 43.912 42.059 -1.142 0.000 1.370 136 L HN 0.680 nan 8.230 nan 0.000 0.416 137 H N 1.177 119.879 119.070 -0.613 0.000 2.782 137 H HA 0.490 5.051 4.556 0.009 0.000 0.347 137 H C -1.552 173.732 175.328 -0.073 0.000 1.038 137 H CA -0.412 55.448 56.048 -0.314 0.000 1.255 137 H CB 1.755 31.428 29.762 -0.149 0.000 1.623 137 H HN 0.511 nan 8.280 nan 0.000 0.525 138 Q N 3.701 123.546 119.800 0.075 0.000 2.347 138 Q HA 0.269 4.616 4.340 0.011 0.000 0.271 138 Q C -1.203 174.811 176.000 0.022 0.000 1.064 138 Q CA -0.935 54.993 55.803 0.208 0.000 0.800 138 Q CB 3.112 32.054 28.738 0.339 0.000 1.304 138 Q HN 0.801 nan 8.270 nan 0.000 0.438 139 E N 1.775 122.066 120.200 0.151 0.000 2.433 139 E HA 0.656 5.013 4.350 0.011 0.000 0.273 139 E C -0.947 175.806 176.600 0.256 0.000 0.950 139 E CA -1.155 55.290 56.400 0.075 0.000 0.796 139 E CB 2.048 31.774 29.700 0.045 0.000 1.330 139 E HN 0.235 nan 8.360 nan 0.000 0.455 140 R N 0.849 121.535 120.500 0.311 0.000 2.670 140 R HA 0.412 4.758 4.340 0.011 0.000 0.289 140 R C 0.047 176.461 176.300 0.191 0.000 0.965 140 R CA -0.713 55.559 56.100 0.287 0.000 0.899 140 R CB 1.571 32.088 30.300 0.362 0.000 1.173 140 R HN 0.751 nan 8.270 nan 0.000 0.456 141 M N 0.971 120.653 119.600 0.136 0.000 2.333 141 M HA 0.025 4.512 4.480 0.011 0.000 0.257 141 M C 0.448 176.797 176.300 0.082 0.000 1.078 141 M CA 0.443 55.803 55.300 0.100 0.000 1.005 141 M CB 0.352 32.999 32.600 0.078 0.000 1.444 141 M HN 0.496 nan 8.290 nan 0.000 0.496 142 D N -0.604 119.847 120.400 0.086 0.000 2.449 142 D HA 0.125 4.771 4.640 0.011 0.000 0.210 142 D C 0.417 176.745 176.300 0.046 0.000 1.094 142 D CA 0.281 54.314 54.000 0.056 0.000 0.846 142 D CB 0.966 41.793 40.800 0.045 0.000 1.003 142 D HN 0.164 nan 8.370 nan 0.000 0.504 143 V N 0.294 120.248 119.914 0.068 0.000 3.012 143 V HA 0.363 4.489 4.120 0.011 0.000 0.307 143 V C -1.467 174.690 176.094 0.105 0.000 1.166 143 V CA -0.873 61.452 62.300 0.042 0.000 0.974 143 V CB 2.332 34.134 31.823 -0.034 0.000 1.040 143 V HN 0.274 nan 8.190 nan 0.000 0.428 144 c N 4.376 123.023 118.600 0.078 0.000 2.341 144 c HA 0.834 5.410 4.570 0.011 0.000 0.338 144 c C -0.191 173.955 174.090 0.094 0.000 1.257 144 c CA -0.491 55.922 56.329 0.140 0.000 1.883 144 c CB 0.738 43.294 42.510 0.077 0.000 2.334 144 c HN 0.856 nan 8.230 nan 0.000 0.524 145 E N 0.557 120.898 120.200 0.234 0.000 2.416 145 E HA 0.469 4.826 4.350 0.011 0.000 0.273 145 E C -0.305 176.497 176.600 0.336 0.000 0.935 145 E CA -0.121 56.310 56.400 0.051 0.000 0.784 145 E CB 2.195 31.572 29.700 -0.539 0.000 1.301 145 E HN 0.767 nan 8.360 nan 0.000 0.454 146 T N -2.460 112.240 114.554 0.243 0.000 2.788 146 T HA 0.104 4.460 4.350 0.011 0.000 0.287 146 T C 1.366 176.442 174.700 0.626 0.000 1.007 146 T CA 0.009 62.357 62.100 0.414 0.000 1.005 146 T CB 0.621 69.636 68.868 0.246 0.000 1.012 146 T HN 0.681 nan 8.240 nan 0.000 0.530 147 H N 0.016 119.415 119.070 0.547 0.000 2.321 147 H HA -0.165 4.397 4.556 0.010 0.000 0.295 147 H C 2.017 177.518 175.328 0.288 0.000 1.102 147 H CA 1.782 58.060 56.048 0.383 0.000 1.266 147 H CB -0.120 29.825 29.762 0.304 0.000 1.363 147 H HN 0.452 nan 8.280 nan 0.000 0.492 148 L N 0.510 121.915 121.223 0.304 0.000 2.042 148 L HA -0.193 4.153 4.340 0.011 0.000 0.210 148 L C 2.462 179.379 176.870 0.078 0.000 1.076 148 L CA 2.509 57.424 54.840 0.124 0.000 0.749 148 L CB -1.059 41.011 42.059 0.019 0.000 0.893 148 L HN 0.447 nan 8.230 nan 0.000 0.432 149 H N -1.884 117.168 119.070 -0.030 0.000 2.321 149 H HA -0.231 4.333 4.556 0.012 0.000 0.300 149 H C 1.826 177.007 175.328 -0.245 0.000 1.087 149 H CA 2.445 58.358 56.048 -0.225 0.000 1.319 149 H CB -0.558 28.958 29.762 -0.410 0.000 1.379 149 H HN 0.493 nan 8.280 nan 0.000 0.501 150 W N -0.357 120.936 121.300 -0.010 0.000 2.418 150 W HA -0.061 4.603 4.660 0.007 0.000 0.292 150 W C 2.697 179.082 176.519 -0.224 0.000 1.213 150 W CA 1.139 58.408 57.345 -0.127 0.000 1.283 150 W CB -0.398 29.070 29.460 0.014 0.000 1.119 150 W HN 0.388 nan 8.180 nan 0.000 0.542 151 H N -0.498 118.541 119.070 -0.052 0.000 2.353 151 H HA -0.172 4.390 4.556 0.009 0.000 0.300 151 H C 2.010 177.105 175.328 -0.389 0.000 1.090 151 H CA 1.800 57.613 56.048 -0.392 0.000 1.327 151 H CB 0.138 29.771 29.762 -0.215 0.000 1.383 151 H HN -0.091 nan 8.280 nan 0.000 0.508 152 T N -0.092 114.340 114.554 -0.203 0.000 2.708 152 T HA -0.148 4.209 4.350 0.011 0.000 0.266 152 T C 2.173 176.687 174.700 -0.309 0.000 1.037 152 T CA 1.236 63.164 62.100 -0.287 0.000 1.146 152 T CB -0.386 68.314 68.868 -0.281 0.000 0.865 152 T HN 0.122 nan 8.240 nan 0.000 0.435 153 V N 1.693 121.373 119.914 -0.391 0.000 2.287 153 V HA -0.216 3.910 4.120 0.011 0.000 0.248 153 V C 2.866 178.728 176.094 -0.386 0.000 1.053 153 V CA 1.874 63.971 62.300 -0.339 0.000 1.027 153 V CB -1.200 30.441 31.823 -0.302 0.000 0.646 153 V HN 0.546 nan 8.190 nan 0.000 0.447 154 A N -0.565 121.908 122.820 -0.577 0.000 1.877 154 A HA -0.233 4.093 4.320 0.011 0.000 0.216 154 A C 2.293 179.521 177.584 -0.594 0.000 1.186 154 A CA 1.960 53.310 52.037 -1.145 0.000 0.620 154 A CB -0.461 17.818 19.000 -1.201 0.000 0.822 154 A HN 0.531 nan 8.150 nan 0.000 0.443 155 K N -0.337 119.861 120.400 -0.338 0.000 2.032 155 K HA -0.187 4.139 4.320 0.011 0.000 0.209 155 K C 1.972 178.492 176.600 -0.134 0.000 1.048 155 K CA 1.811 57.992 56.287 -0.176 0.000 0.927 155 K CB -0.220 32.181 32.500 -0.166 0.000 0.712 155 K HN 0.627 nan 8.250 nan 0.000 0.441 156 E N -0.189 119.917 120.200 -0.156 0.000 2.152 156 E HA -0.092 4.264 4.350 0.011 0.000 0.192 156 E C 1.953 178.522 176.600 -0.051 0.000 0.983 156 E CA 1.045 57.387 56.400 -0.096 0.000 0.818 156 E CB 0.038 29.674 29.700 -0.107 0.000 0.758 156 E HN 0.264 nan 8.360 nan 0.000 0.467 157 T N 0.615 115.134 114.554 -0.059 0.000 2.746 157 T HA -0.155 4.201 4.350 0.011 0.000 0.267 157 T C 2.093 176.858 174.700 0.108 0.000 1.039 157 T CA 0.970 63.104 62.100 0.056 0.000 1.142 157 T CB -0.318 68.649 68.868 0.165 0.000 0.866 157 T HN 0.290 nan 8.240 nan 0.000 0.444 158 c N 1.269 119.933 118.600 0.106 0.000 2.440 158 c HA -0.004 4.572 4.570 0.011 0.000 0.278 158 c C 3.200 177.329 174.090 0.065 0.000 1.295 158 c CA 0.558 56.963 56.329 0.126 0.000 1.738 158 c CB -1.174 41.414 42.510 0.130 0.000 1.987 158 c HN 0.507 nan 8.230 nan 0.000 0.492 159 S N 0.509 116.227 115.700 0.029 0.000 2.383 159 S HA -0.161 4.316 4.470 0.011 0.000 0.227 159 S C 1.680 176.291 174.600 0.018 0.000 1.026 159 S CA 1.193 59.402 58.200 0.015 0.000 0.981 159 S CB -0.356 62.840 63.200 -0.007 0.000 0.818 159 S HN 0.686 nan 8.310 nan 0.000 0.472 160 E N 0.824 121.036 120.200 0.022 0.000 2.265 160 E HA -0.076 4.281 4.350 0.011 0.000 0.196 160 E C 1.168 177.786 176.600 0.030 0.000 0.996 160 E CA 0.749 57.163 56.400 0.023 0.000 0.832 160 E CB 0.008 29.723 29.700 0.026 0.000 0.756 160 E HN 0.390 nan 8.360 nan 0.000 0.491 161 K N 0.304 120.729 120.400 0.042 0.000 2.446 161 K HA 0.138 4.465 4.320 0.011 0.000 0.203 161 K C -0.163 176.459 176.600 0.036 0.000 1.027 161 K CA 0.003 56.315 56.287 0.042 0.000 1.166 161 K CB 0.736 33.269 32.500 0.056 0.000 0.869 161 K HN -0.110 nan 8.250 nan 0.000 0.504 162 S N 0.893 116.611 115.700 0.030 0.000 3.706 162 S HA -0.158 4.319 4.470 0.011 0.000 0.363 162 S C 0.086 174.705 174.600 0.031 0.000 0.999 162 S CA 1.148 59.363 58.200 0.025 0.000 1.143 162 S CB -1.969 61.243 63.200 0.020 0.000 0.902 162 S HN 0.699 nan 8.310 nan 0.000 0.476 163 T N -1.794 112.785 114.554 0.040 0.000 2.778 163 T HA 0.709 5.066 4.350 0.011 0.000 0.293 163 T C -1.180 173.553 174.700 0.056 0.000 1.144 163 T CA -1.028 61.101 62.100 0.049 0.000 1.010 163 T CB 1.444 70.350 68.868 0.063 0.000 1.325 163 T HN 0.067 nan 8.240 nan 0.000 0.515 164 N N 0.621 119.361 118.700 0.067 0.000 2.321 164 N HA 0.466 5.212 4.740 0.011 0.000 0.299 164 N C -1.054 174.528 175.510 0.121 0.000 1.048 164 N CA -0.661 52.436 53.050 0.078 0.000 0.836 164 N CB 1.977 40.506 38.487 0.071 0.000 1.269 164 N HN 0.735 nan 8.380 nan 0.000 0.486 165 L N 2.244 123.537 121.223 0.117 0.000 2.513 165 L HA 0.051 4.397 4.340 0.011 0.000 0.272 165 L C 1.203 178.203 176.870 0.216 0.000 1.187 165 L CA 0.795 55.728 54.840 0.156 0.000 0.895 165 L CB 0.239 42.338 42.059 0.067 0.000 1.147 165 L HN 0.649 nan 8.230 nan 0.000 0.483 166 H N 2.059 121.209 119.070 0.134 0.000 2.481 166 H HA 0.345 4.907 4.556 0.010 0.000 0.291 166 H C -0.509 174.905 175.328 0.144 0.000 1.009 166 H CA 0.752 56.871 56.048 0.119 0.000 1.282 166 H CB 0.543 30.363 29.762 0.097 0.000 1.457 166 H HN 0.783 nan 8.280 nan 0.000 0.525 167 D N -1.218 119.212 120.400 0.050 0.000 2.609 167 D HA 0.285 4.931 4.640 0.011 0.000 0.239 167 D C -1.696 174.725 176.300 0.203 0.000 1.229 167 D CA -0.595 53.400 54.000 -0.008 0.000 0.808 167 D CB 1.457 42.159 40.800 -0.163 0.000 1.448 167 D HN 0.157 nan 8.370 nan 0.000 0.433 168 Y N -0.839 119.395 120.300 -0.110 0.000 2.624 168 Y HA 0.798 5.356 4.550 0.013 0.000 0.334 168 Y C -0.877 174.924 175.900 -0.165 0.000 1.155 168 Y CA -1.345 56.701 58.100 -0.090 0.000 1.046 168 Y CB 1.228 39.598 38.460 -0.150 0.000 1.316 168 Y HN 0.484 nan 8.280 nan 0.000 0.457 169 G N 2.759 111.440 108.800 -0.197 0.000 2.701 169 G HA2 0.575 4.541 3.960 0.011 0.000 0.300 169 G HA3 0.575 4.541 3.960 0.011 0.000 0.300 169 G C -1.248 173.472 174.900 -0.300 0.000 1.410 169 G CA -1.317 43.590 45.100 -0.322 0.000 1.014 169 G HN 0.513 nan 8.290 nan 0.000 0.509 170 M N 0.906 120.224 119.600 -0.470 0.000 2.228 170 M HA 0.450 4.936 4.480 0.011 0.000 0.326 170 M C -0.131 175.945 176.300 -0.373 0.000 1.122 170 M CA -0.134 54.801 55.300 -0.608 0.000 1.161 170 M CB 0.752 32.565 32.600 -1.311 0.000 1.437 170 M HN 0.252 nan 8.290 nan 0.000 0.465 171 L N 1.157 122.173 121.223 -0.345 0.000 2.354 171 L HA 0.521 4.868 4.340 0.011 0.000 0.264 171 L C -0.068 176.782 176.870 -0.033 0.000 1.008 171 L CA -1.011 53.721 54.840 -0.181 0.000 0.819 171 L CB 1.699 43.589 42.059 -0.281 0.000 1.339 171 L HN 0.597 nan 8.230 nan 0.000 0.420 172 L N 1.682 122.922 121.223 0.028 0.000 3.573 172 L HA -0.124 4.223 4.340 0.011 0.000 0.578 172 L C -2.188 174.734 176.870 0.086 0.000 1.299 172 L CA -0.661 54.206 54.840 0.044 0.000 0.914 172 L CB -1.404 40.661 42.059 0.010 0.000 1.563 172 L HN 0.437 nan 8.230 nan 0.000 0.860 173 P HA 0.061 nan 4.420 nan 0.000 0.265 173 P C -0.156 177.088 177.300 -0.093 0.000 1.187 173 P CA 0.105 63.177 63.100 -0.046 0.000 0.766 173 P CB 1.383 33.063 31.700 -0.034 0.000 0.820 174 c N 2.531 121.021 118.600 -0.184 0.000 2.783 174 c HA 0.749 5.325 4.570 0.011 0.000 0.312 174 c C 0.920 174.936 174.090 -0.124 0.000 1.182 174 c CA 1.199 57.471 56.329 -0.095 0.000 1.432 174 c CB 0.542 43.038 42.510 -0.023 0.000 1.933 174 c HN 1.018 nan 8.230 nan 0.000 0.473 175 G N 4.285 113.042 108.800 -0.073 0.000 2.574 175 G HA2 -0.241 3.726 3.960 0.011 0.000 0.282 175 G HA3 -0.241 3.726 3.960 0.011 0.000 0.282 175 G C 0.602 175.450 174.900 -0.086 0.000 1.257 175 G CA 0.694 45.755 45.100 -0.066 0.000 0.956 175 G HN 1.822 nan 8.290 nan 0.000 0.560 176 I N -2.328 118.197 120.570 -0.075 0.000 3.228 176 I HA 0.344 4.520 4.170 0.011 0.000 0.279 176 I C 1.114 177.169 176.117 -0.103 0.000 1.221 176 I CA 1.699 62.955 61.300 -0.073 0.000 1.458 176 I CB 0.116 38.093 38.000 -0.039 0.000 1.105 176 I HN 0.431 nan 8.210 nan 0.000 0.445 177 D N 0.131 120.454 120.400 -0.129 0.000 2.651 177 D HA 0.275 4.922 4.640 0.011 0.000 0.280 177 D C -0.010 176.139 176.300 -0.252 0.000 1.496 177 D CA -0.357 53.558 54.000 -0.143 0.000 0.792 177 D CB 0.110 40.901 40.800 -0.015 0.000 1.144 177 D HN 0.298 nan 8.370 nan 0.000 0.470 178 K N -0.539 119.613 120.400 -0.413 0.000 2.261 178 K HA 0.769 5.095 4.320 0.011 0.000 0.242 178 K C -1.083 175.095 176.600 -0.704 0.000 1.083 178 K CA -0.806 55.294 56.287 -0.312 0.000 0.880 178 K CB 1.686 34.165 32.500 -0.034 0.000 1.353 178 K HN -0.125 nan 8.250 nan 0.000 0.486 179 F N -0.742 119.352 119.950 0.239 0.000 2.686 179 F HA 0.407 4.941 4.527 0.012 0.000 0.311 179 F C 0.523 176.465 175.800 0.238 0.000 1.128 179 F CA -0.870 57.212 58.000 0.137 0.000 0.946 179 F CB 1.737 40.733 39.000 -0.007 0.000 1.336 179 F HN 0.275 nan 8.300 nan 0.000 0.457 180 R N 0.173 120.776 120.500 0.173 0.000 2.472 180 R HA 0.547 4.893 4.340 0.011 0.000 0.279 180 R C 0.077 176.175 176.300 -0.336 0.000 0.953 180 R CA -0.084 56.099 56.100 0.140 0.000 1.088 180 R CB 1.099 31.465 30.300 0.109 0.000 1.197 180 R HN 0.834 nan 8.270 nan 0.000 0.536 181 G N -0.699 107.464 108.800 -1.062 0.000 2.428 181 G HA2 0.396 4.363 3.960 0.011 0.000 0.304 181 G HA3 0.396 4.363 3.960 0.011 0.000 0.304 181 G C -2.021 172.068 174.900 -1.351 0.000 1.303 181 G CA -0.358 43.838 45.100 -1.506 0.000 0.825 181 G HN -0.048 nan 8.290 nan 0.000 0.484 182 V N -0.040 119.392 119.914 -0.804 0.000 2.969 182 V HA 0.753 4.879 4.120 0.011 0.000 0.304 182 V C -1.286 174.701 176.094 -0.179 0.000 1.192 182 V CA -0.501 61.570 62.300 -0.381 0.000 0.962 182 V CB 1.893 33.643 31.823 -0.122 0.000 1.045 182 V HN 1.183 nan 8.190 nan 0.000 0.428 183 E N 5.755 125.880 120.200 -0.125 0.000 2.227 183 E HA 0.821 5.177 4.350 0.011 0.000 0.268 183 E C -1.382 175.224 176.600 0.011 0.000 0.907 183 E CA -0.610 55.669 56.400 -0.202 0.000 0.786 183 E CB 2.401 31.984 29.700 -0.196 0.000 1.191 183 E HN 0.734 nan 8.360 nan 0.000 0.411 184 F N -0.956 118.746 119.950 -0.413 0.000 2.741 184 F HA 0.642 5.171 4.527 0.004 0.000 0.313 184 F C -1.895 173.812 175.800 -0.154 0.000 1.153 184 F CA -1.307 56.597 58.000 -0.160 0.000 0.931 184 F CB 0.981 39.944 39.000 -0.061 0.000 1.335 184 F HN 0.211 nan 8.300 nan 0.000 0.460 185 V N 1.197 121.227 119.914 0.193 0.000 2.483 185 V HA 0.465 4.592 4.120 0.011 0.000 0.297 185 V C -0.830 175.403 176.094 0.231 0.000 1.027 185 V CA -0.698 61.699 62.300 0.161 0.000 0.855 185 V CB 1.431 33.394 31.823 0.233 0.000 0.995 185 V HN 1.051 nan 8.190 nan 0.000 0.424 186 c N 4.536 123.235 118.600 0.164 0.000 2.303 186 c HA 0.694 5.270 4.570 0.011 0.000 0.326 186 c C 0.445 174.602 174.090 0.112 0.000 1.285 186 c CA -0.620 55.808 56.329 0.166 0.000 1.675 186 c CB 0.084 42.682 42.510 0.148 0.000 2.289 186 c HN 0.943 nan 8.230 nan 0.000 0.512 187 c N 4.048 122.708 118.600 0.100 0.000 2.614 187 c HA 0.587 5.163 4.570 0.011 0.000 0.320 187 c C -2.414 171.698 174.090 0.035 0.000 1.200 187 c CA -1.058 55.300 56.329 0.049 0.000 1.700 187 c CB 1.499 44.012 42.510 0.006 0.000 2.275 187 c HN 0.635 nan 8.230 nan 0.000 0.492 188 P HA 0.097 nan 4.420 nan 0.000 0.266 188 P C -0.267 177.041 177.300 0.013 0.000 1.193 188 P CA 0.347 63.456 63.100 0.015 0.000 0.770 188 P CB 0.291 31.995 31.700 0.007 0.000 0.836 189 L N 0.000 121.232 121.223 0.016 0.000 0.000 189 L HA 0.000 4.346 4.340 0.011 0.000 0.000 189 L CA 0.000 54.848 54.840 0.014 0.000 0.000 189 L CB 0.000 42.068 42.059 0.014 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000