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 2fma_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 56.405 56.400 0.008 0.000 0.976 131 E CB 0.000 29.706 29.700 0.011 0.000 0.812 132 A N 1.831 124.656 122.820 0.009 0.000 2.352 132 A HA 0.726 5.052 4.320 0.010 0.000 0.299 132 A C -0.277 177.318 177.584 0.019 0.000 1.160 132 A CA -0.539 51.504 52.037 0.009 0.000 0.933 132 A CB 0.669 19.674 19.000 0.009 0.000 1.387 132 A HN 0.693 nan 8.150 nan 0.000 0.487 133 c N -0.142 118.471 118.600 0.022 0.000 2.595 133 c HA 0.592 5.169 4.570 0.010 0.000 0.384 133 c C 0.528 174.651 174.090 0.055 0.000 1.289 133 c CA -0.114 56.241 56.329 0.044 0.000 2.372 133 c CB 0.061 42.602 42.510 0.051 0.000 2.593 133 c HN 0.784 nan 8.230 nan 0.000 0.639 134 K N 1.065 121.507 120.400 0.069 0.000 2.323 134 K HA 0.514 4.840 4.320 0.010 0.000 0.259 134 K C -1.140 175.512 176.600 0.087 0.000 0.947 134 K CA -0.301 56.023 56.287 0.062 0.000 0.819 134 K CB 0.566 33.082 32.500 0.027 0.000 1.109 134 K HN 0.588 nan 8.250 nan 0.000 0.429 135 F N 5.873 125.772 119.950 -0.086 0.000 2.404 135 F HA 0.511 5.044 4.527 0.009 0.000 0.345 135 F C -1.041 174.623 175.800 -0.226 0.000 1.110 135 F CA -0.657 57.260 58.000 -0.139 0.000 1.130 135 F CB 0.556 39.511 39.000 -0.074 0.000 1.129 135 F HN 0.335 nan 8.300 nan 0.000 0.500 136 L N 5.297 126.018 121.223 -0.836 0.000 2.371 136 L HA 0.417 4.763 4.340 0.010 0.000 0.262 136 L C -1.440 174.869 176.870 -0.936 0.000 1.006 136 L CA -1.060 53.240 54.840 -0.900 0.000 0.818 136 L CB 2.486 43.914 42.059 -1.052 0.000 1.354 136 L HN 0.631 nan 8.230 nan 0.000 0.415 137 H N 1.694 120.412 119.070 -0.587 0.000 2.658 137 H HA 0.446 5.008 4.556 0.009 0.000 0.337 137 H C -1.360 173.922 175.328 -0.078 0.000 1.009 137 H CA -0.341 55.516 56.048 -0.319 0.000 1.231 137 H CB 1.712 31.289 29.762 -0.309 0.000 1.508 137 H HN 0.538 nan 8.280 nan 0.000 0.517 138 Q N 4.531 124.348 119.800 0.029 0.000 2.304 138 Q HA 0.268 4.614 4.340 0.010 0.000 0.270 138 Q C -1.428 174.557 176.000 -0.026 0.000 1.035 138 Q CA -0.784 55.112 55.803 0.155 0.000 0.781 138 Q CB 1.809 30.747 28.738 0.335 0.000 1.261 138 Q HN 0.870 nan 8.270 nan 0.000 0.444 139 E N 3.749 123.992 120.200 0.072 0.000 2.433 139 E HA 0.703 5.059 4.350 0.010 0.000 0.273 139 E C -1.196 175.532 176.600 0.212 0.000 0.950 139 E CA -1.077 55.332 56.400 0.014 0.000 0.796 139 E CB 2.132 31.818 29.700 -0.022 0.000 1.330 139 E HN 0.632 nan 8.360 nan 0.000 0.455 140 R N 0.331 120.987 120.500 0.259 0.000 2.836 140 R HA 0.493 4.839 4.340 0.010 0.000 0.269 140 R C -0.387 176.017 176.300 0.173 0.000 1.010 140 R CA -0.963 55.283 56.100 0.243 0.000 0.930 140 R CB 1.187 31.673 30.300 0.310 0.000 1.218 140 R HN 0.656 nan 8.270 nan 0.000 0.473 141 M N 0.723 120.399 119.600 0.127 0.000 2.306 141 M HA 0.084 4.570 4.480 0.010 0.000 0.292 141 M C 0.119 176.463 176.300 0.074 0.000 1.018 141 M CA 0.074 55.428 55.300 0.090 0.000 1.007 141 M CB 0.656 33.298 32.600 0.070 0.000 1.510 141 M HN 0.712 nan 8.290 nan 0.000 0.537 142 D N -0.259 120.188 120.400 0.077 0.000 2.388 142 D HA 0.108 4.754 4.640 0.010 0.000 0.208 142 D C 0.552 176.877 176.300 0.041 0.000 1.035 142 D CA 0.391 54.421 54.000 0.051 0.000 0.875 142 D CB 0.942 41.767 40.800 0.042 0.000 0.984 142 D HN 0.182 nan 8.370 nan 0.000 0.508 143 V N 0.118 120.067 119.914 0.058 0.000 3.120 143 V HA 0.342 4.468 4.120 0.010 0.000 0.303 143 V C -1.464 174.683 176.094 0.087 0.000 1.238 143 V CA -0.977 61.344 62.300 0.034 0.000 1.008 143 V CB 2.181 33.989 31.823 -0.026 0.000 1.064 143 V HN 0.300 nan 8.190 nan 0.000 0.434 144 c N 4.081 122.722 118.600 0.069 0.000 2.370 144 c HA 0.847 5.423 4.570 0.010 0.000 0.354 144 c C -0.162 173.979 174.090 0.084 0.000 1.218 144 c CA -0.451 55.953 56.329 0.126 0.000 2.154 144 c CB 0.841 43.395 42.510 0.073 0.000 2.391 144 c HN 0.867 nan 8.230 nan 0.000 0.540 145 E N 0.265 120.597 120.200 0.219 0.000 2.429 145 E HA 0.432 4.788 4.350 0.010 0.000 0.276 145 E C -0.458 176.346 176.600 0.341 0.000 0.953 145 E CA -0.123 56.304 56.400 0.045 0.000 0.787 145 E CB 2.229 31.571 29.700 -0.596 0.000 1.307 145 E HN 0.795 nan 8.360 nan 0.000 0.458 146 T N -2.417 112.282 114.554 0.240 0.000 2.788 146 T HA 0.117 4.473 4.350 0.010 0.000 0.287 146 T C 1.323 176.385 174.700 0.604 0.000 1.007 146 T CA -0.080 62.266 62.100 0.410 0.000 1.005 146 T CB 0.728 69.740 68.868 0.240 0.000 1.012 146 T HN 0.664 nan 8.240 nan 0.000 0.530 147 H N -0.003 119.371 119.070 0.507 0.000 2.319 147 H HA -0.135 4.426 4.556 0.009 0.000 0.297 147 H C 2.023 177.509 175.328 0.264 0.000 1.097 147 H CA 1.592 57.839 56.048 0.332 0.000 1.285 147 H CB -0.070 29.838 29.762 0.243 0.000 1.368 147 H HN 0.462 nan 8.280 nan 0.000 0.495 148 L N 0.575 121.945 121.223 0.245 0.000 2.012 148 L HA -0.213 4.133 4.340 0.010 0.000 0.210 148 L C 2.472 179.382 176.870 0.066 0.000 1.073 148 L CA 2.543 57.438 54.840 0.090 0.000 0.748 148 L CB -1.124 40.956 42.059 0.034 0.000 0.891 148 L HN 0.421 nan 8.230 nan 0.000 0.431 149 H N -1.836 117.208 119.070 -0.044 0.000 2.319 149 H HA -0.251 4.312 4.556 0.012 0.000 0.299 149 H C 1.881 177.053 175.328 -0.259 0.000 1.092 149 H CA 2.541 58.448 56.048 -0.234 0.000 1.302 149 H CB -0.618 28.902 29.762 -0.403 0.000 1.373 149 H HN 0.495 nan 8.280 nan 0.000 0.497 150 W N -0.159 121.171 121.300 0.050 0.000 2.402 150 W HA -0.113 4.551 4.660 0.007 0.000 0.286 150 W C 2.776 179.180 176.519 -0.191 0.000 1.221 150 W CA 1.236 58.535 57.345 -0.077 0.000 1.257 150 W CB -0.387 29.112 29.460 0.064 0.000 1.120 150 W HN 0.416 nan 8.180 nan 0.000 0.551 151 H N -0.461 118.574 119.070 -0.059 0.000 2.353 151 H HA -0.169 4.393 4.556 0.010 0.000 0.300 151 H C 1.922 177.008 175.328 -0.403 0.000 1.090 151 H CA 1.746 57.540 56.048 -0.423 0.000 1.327 151 H CB 0.098 29.694 29.762 -0.276 0.000 1.383 151 H HN -0.064 nan 8.280 nan 0.000 0.508 152 T N 0.241 114.611 114.554 -0.306 0.000 2.708 152 T HA -0.143 4.214 4.350 0.010 0.000 0.266 152 T C 2.198 176.675 174.700 -0.373 0.000 1.037 152 T CA 1.241 63.117 62.100 -0.373 0.000 1.146 152 T CB -0.406 68.270 68.868 -0.320 0.000 0.865 152 T HN 0.128 nan 8.240 nan 0.000 0.435 153 V N 1.691 121.344 119.914 -0.435 0.000 2.287 153 V HA -0.211 3.915 4.120 0.010 0.000 0.248 153 V C 2.881 178.722 176.094 -0.421 0.000 1.053 153 V CA 1.844 63.916 62.300 -0.381 0.000 1.027 153 V CB -1.224 30.389 31.823 -0.350 0.000 0.646 153 V HN 0.549 nan 8.190 nan 0.000 0.447 154 A N -0.518 121.958 122.820 -0.574 0.000 1.877 154 A HA -0.241 4.085 4.320 0.010 0.000 0.216 154 A C 2.301 179.569 177.584 -0.526 0.000 1.186 154 A CA 2.023 53.443 52.037 -1.029 0.000 0.620 154 A CB -0.459 17.966 19.000 -0.958 0.000 0.822 154 A HN 0.535 nan 8.150 nan 0.000 0.443 155 K N -0.410 119.779 120.400 -0.352 0.000 2.026 155 K HA -0.162 4.164 4.320 0.010 0.000 0.208 155 K C 2.003 178.511 176.600 -0.154 0.000 1.048 155 K CA 1.716 57.874 56.287 -0.214 0.000 0.929 155 K CB -0.190 32.146 32.500 -0.274 0.000 0.713 155 K HN 0.617 nan 8.250 nan 0.000 0.439 156 E N -0.194 119.895 120.200 -0.184 0.000 2.152 156 E HA -0.101 4.255 4.350 0.010 0.000 0.192 156 E C 1.941 178.502 176.600 -0.064 0.000 0.983 156 E CA 1.123 57.452 56.400 -0.118 0.000 0.818 156 E CB 0.055 29.674 29.700 -0.134 0.000 0.758 156 E HN 0.259 nan 8.360 nan 0.000 0.467 157 T N 0.633 115.145 114.554 -0.071 0.000 2.777 157 T HA -0.159 4.197 4.350 0.010 0.000 0.266 157 T C 2.125 176.896 174.700 0.117 0.000 1.040 157 T CA 0.998 63.127 62.100 0.048 0.000 1.141 157 T CB -0.381 68.564 68.868 0.130 0.000 0.868 157 T HN 0.288 nan 8.240 nan 0.000 0.444 158 c N 1.461 120.140 118.600 0.133 0.000 2.413 158 c HA -0.067 4.509 4.570 0.010 0.000 0.276 158 c C 3.205 177.342 174.090 0.078 0.000 1.248 158 c CA 0.843 57.263 56.329 0.152 0.000 1.742 158 c CB -1.279 41.330 42.510 0.164 0.000 2.017 158 c HN 0.519 nan 8.230 nan 0.000 0.481 159 S N 0.293 116.014 115.700 0.034 0.000 2.382 159 S HA -0.176 4.300 4.470 0.010 0.000 0.228 159 S C 1.682 176.294 174.600 0.020 0.000 1.027 159 S CA 1.220 59.431 58.200 0.018 0.000 0.991 159 S CB -0.403 62.791 63.200 -0.009 0.000 0.823 159 S HN 0.683 nan 8.310 nan 0.000 0.469 160 E N 0.847 121.060 120.200 0.022 0.000 2.204 160 E HA -0.098 4.258 4.350 0.010 0.000 0.195 160 E C 1.078 177.698 176.600 0.033 0.000 0.990 160 E CA 0.776 57.190 56.400 0.024 0.000 0.821 160 E CB 0.003 29.718 29.700 0.026 0.000 0.750 160 E HN 0.430 nan 8.360 nan 0.000 0.477 161 K N 0.225 120.654 120.400 0.048 0.000 2.493 161 K HA 0.161 4.487 4.320 0.010 0.000 0.207 161 K C -0.110 176.515 176.600 0.042 0.000 1.033 161 K CA -0.010 56.305 56.287 0.048 0.000 1.161 161 K CB 0.828 33.367 32.500 0.064 0.000 0.873 161 K HN -0.128 nan 8.250 nan 0.000 0.491 162 S N 1.038 116.759 115.700 0.035 0.000 3.706 162 S HA -0.147 4.329 4.470 0.010 0.000 0.363 162 S C 0.059 174.680 174.600 0.036 0.000 0.999 162 S CA 1.179 59.397 58.200 0.029 0.000 1.143 162 S CB -1.776 61.438 63.200 0.023 0.000 0.902 162 S HN 0.733 nan 8.310 nan 0.000 0.476 163 T N -1.656 112.926 114.554 0.047 0.000 2.812 163 T HA 0.705 5.061 4.350 0.010 0.000 0.294 163 T C -1.250 173.489 174.700 0.065 0.000 1.159 163 T CA -1.019 61.116 62.100 0.058 0.000 1.008 163 T CB 1.503 70.417 68.868 0.076 0.000 1.289 163 T HN 0.056 nan 8.240 nan 0.000 0.514 164 N N 0.621 119.368 118.700 0.078 0.000 2.321 164 N HA 0.476 5.222 4.740 0.010 0.000 0.299 164 N C -1.015 174.578 175.510 0.139 0.000 1.048 164 N CA -0.674 52.429 53.050 0.088 0.000 0.836 164 N CB 1.960 40.495 38.487 0.079 0.000 1.269 164 N HN 0.735 nan 8.380 nan 0.000 0.486 165 L N 2.132 123.441 121.223 0.142 0.000 2.499 165 L HA 0.039 4.385 4.340 0.010 0.000 0.273 165 L C 1.237 178.258 176.870 0.253 0.000 1.195 165 L CA 0.812 55.773 54.840 0.202 0.000 0.882 165 L CB 0.236 42.372 42.059 0.128 0.000 1.133 165 L HN 0.643 nan 8.230 nan 0.000 0.483 166 H N 2.078 121.255 119.070 0.177 0.000 2.422 166 H HA 0.335 4.897 4.556 0.009 0.000 0.303 166 H C -0.438 175.005 175.328 0.192 0.000 1.033 166 H CA 0.857 56.997 56.048 0.153 0.000 1.335 166 H CB 0.539 30.368 29.762 0.112 0.000 1.458 166 H HN 0.804 nan 8.280 nan 0.000 0.556 167 D N -1.568 118.915 120.400 0.137 0.000 2.622 167 D HA 0.280 4.926 4.640 0.010 0.000 0.255 167 D C -1.759 174.729 176.300 0.313 0.000 1.246 167 D CA -0.558 53.493 54.000 0.085 0.000 0.795 167 D CB 1.377 42.123 40.800 -0.089 0.000 1.369 167 D HN 0.158 nan 8.370 nan 0.000 0.425 168 Y N -0.890 119.427 120.300 0.029 0.000 2.624 168 Y HA 0.784 5.341 4.550 0.012 0.000 0.334 168 Y C -0.998 174.885 175.900 -0.029 0.000 1.155 168 Y CA -1.178 56.967 58.100 0.076 0.000 1.046 168 Y CB 1.243 39.744 38.460 0.069 0.000 1.316 168 Y HN 0.513 nan 8.280 nan 0.000 0.457 169 G N 2.827 111.612 108.800 -0.025 0.000 2.719 169 G HA2 0.548 4.514 3.960 0.010 0.000 0.298 169 G HA3 0.548 4.514 3.960 0.010 0.000 0.298 169 G C -1.265 173.528 174.900 -0.178 0.000 1.411 169 G CA -1.318 43.658 45.100 -0.206 0.000 0.991 169 G HN 0.536 nan 8.290 nan 0.000 0.509 170 M N 0.783 120.161 119.600 -0.371 0.000 2.232 170 M HA 0.373 4.859 4.480 0.010 0.000 0.321 170 M C -0.076 176.040 176.300 -0.306 0.000 1.101 170 M CA 0.150 55.145 55.300 -0.508 0.000 1.181 170 M CB 0.519 32.403 32.600 -1.193 0.000 1.432 170 M HN 0.268 nan 8.290 nan 0.000 0.457 171 L N 1.328 122.372 121.223 -0.298 0.000 2.370 171 L HA 0.500 4.846 4.340 0.010 0.000 0.266 171 L C -0.058 176.797 176.870 -0.025 0.000 1.002 171 L CA -1.000 53.742 54.840 -0.163 0.000 0.818 171 L CB 1.703 43.595 42.059 -0.279 0.000 1.325 171 L HN 0.609 nan 8.230 nan 0.000 0.418 172 L N 1.617 122.856 121.223 0.028 0.000 3.664 172 L HA -0.127 4.219 4.340 0.010 0.000 0.560 172 L C -2.196 174.718 176.870 0.073 0.000 1.285 172 L CA -0.660 54.203 54.840 0.039 0.000 0.864 172 L CB -1.465 40.599 42.059 0.009 0.000 1.512 172 L HN 0.433 nan 8.230 nan 0.000 0.853 173 P HA 0.073 nan 4.420 nan 0.000 0.265 173 P C -0.133 177.097 177.300 -0.116 0.000 1.187 173 P CA 0.100 63.149 63.100 -0.085 0.000 0.766 173 P CB 1.376 33.040 31.700 -0.059 0.000 0.820 174 c N 2.447 120.926 118.600 -0.203 0.000 2.888 174 c HA 0.766 5.343 4.570 0.010 0.000 0.308 174 c C 0.929 174.937 174.090 -0.135 0.000 1.213 174 c CA 1.205 57.469 56.329 -0.108 0.000 1.461 174 c CB 0.565 43.053 42.510 -0.037 0.000 1.934 174 c HN 1.016 nan 8.230 nan 0.000 0.474 175 G N 4.050 112.801 108.800 -0.081 0.000 2.564 175 G HA2 -0.250 3.716 3.960 0.010 0.000 0.273 175 G HA3 -0.250 3.716 3.960 0.010 0.000 0.273 175 G C 0.538 175.386 174.900 -0.088 0.000 1.242 175 G CA 0.833 45.891 45.100 -0.070 0.000 0.951 175 G HN 1.901 nan 8.290 nan 0.000 0.564 176 I N -2.425 118.100 120.570 -0.075 0.000 3.228 176 I HA 0.400 4.576 4.170 0.010 0.000 0.279 176 I C 1.158 177.217 176.117 -0.098 0.000 1.221 176 I CA 1.695 62.954 61.300 -0.068 0.000 1.458 176 I CB 0.216 38.193 38.000 -0.037 0.000 1.105 176 I HN 0.467 nan 8.210 nan 0.000 0.445 177 D N -0.465 119.856 120.400 -0.132 0.000 2.640 177 D HA 0.229 4.875 4.640 0.010 0.000 0.282 177 D C -0.049 176.119 176.300 -0.221 0.000 1.558 177 D CA -0.357 53.564 54.000 -0.132 0.000 0.820 177 D CB -0.132 40.663 40.800 -0.009 0.000 1.243 177 D HN 0.308 nan 8.370 nan 0.000 0.456 178 K N -0.543 119.630 120.400 -0.377 0.000 2.279 178 K HA 0.785 5.111 4.320 0.010 0.000 0.238 178 K C -1.078 175.106 176.600 -0.694 0.000 1.084 178 K CA -0.782 55.331 56.287 -0.290 0.000 0.885 178 K CB 1.654 34.140 32.500 -0.024 0.000 1.319 178 K HN -0.133 nan 8.250 nan 0.000 0.494 179 F N -0.740 119.344 119.950 0.223 0.000 2.686 179 F HA 0.408 4.942 4.527 0.011 0.000 0.311 179 F C 0.484 176.419 175.800 0.225 0.000 1.128 179 F CA -0.875 57.203 58.000 0.131 0.000 0.946 179 F CB 1.757 40.763 39.000 0.009 0.000 1.336 179 F HN 0.271 nan 8.300 nan 0.000 0.457 180 R N 0.226 120.824 120.500 0.163 0.000 2.472 180 R HA 0.552 4.898 4.340 0.010 0.000 0.279 180 R C 0.078 176.179 176.300 -0.332 0.000 0.953 180 R CA -0.105 56.069 56.100 0.124 0.000 1.088 180 R CB 1.129 31.491 30.300 0.102 0.000 1.197 180 R HN 0.829 nan 8.270 nan 0.000 0.536 181 G N -0.617 107.534 108.800 -1.081 0.000 2.428 181 G HA2 0.392 4.358 3.960 0.010 0.000 0.304 181 G HA3 0.392 4.358 3.960 0.010 0.000 0.304 181 G C -2.008 172.078 174.900 -1.357 0.000 1.303 181 G CA -0.360 43.801 45.100 -1.565 0.000 0.825 181 G HN -0.049 nan 8.290 nan 0.000 0.484 182 V N -0.675 118.775 119.914 -0.774 0.000 2.969 182 V HA 0.743 4.869 4.120 0.010 0.000 0.304 182 V C -1.534 174.517 176.094 -0.073 0.000 1.192 182 V CA -0.655 61.471 62.300 -0.290 0.000 0.962 182 V CB 2.125 33.924 31.823 -0.039 0.000 1.045 182 V HN 0.846 nan 8.190 nan 0.000 0.428 183 E N 4.917 125.147 120.200 0.050 0.000 2.176 183 E HA 0.710 5.066 4.350 0.010 0.000 0.267 183 E C -1.664 175.166 176.600 0.384 0.000 0.893 183 E CA -0.386 56.064 56.400 0.084 0.000 0.761 183 E CB 2.035 31.797 29.700 0.103 0.000 1.133 183 E HN 0.551 nan 8.360 nan 0.000 0.409 184 F N -0.332 119.689 119.950 0.120 0.000 2.668 184 F HA 0.658 5.186 4.527 0.003 0.000 0.309 184 F C -1.523 174.451 175.800 0.291 0.000 1.117 184 F CA -1.243 56.892 58.000 0.224 0.000 0.951 184 F CB 0.726 39.825 39.000 0.165 0.000 1.323 184 F HN 0.059 nan 8.300 nan 0.000 0.451 185 V N 1.447 121.604 119.914 0.405 0.000 2.444 185 V HA 0.432 4.558 4.120 0.010 0.000 0.294 185 V C -0.711 175.566 176.094 0.305 0.000 1.022 185 V CA -0.693 61.786 62.300 0.298 0.000 0.850 185 V CB 1.269 33.248 31.823 0.261 0.000 0.992 185 V HN 1.053 nan 8.190 nan 0.000 0.426 186 c N 4.558 123.293 118.600 0.226 0.000 2.319 186 c HA 0.698 5.274 4.570 0.010 0.000 0.335 186 c C 0.508 174.680 174.090 0.137 0.000 1.274 186 c CA -0.615 55.838 56.329 0.207 0.000 1.806 186 c CB 0.047 42.668 42.510 0.186 0.000 2.329 186 c HN 0.940 nan 8.230 nan 0.000 0.524 187 c N 3.799 122.471 118.600 0.120 0.000 2.667 187 c HA 0.600 5.176 4.570 0.010 0.000 0.323 187 c C -2.427 171.691 174.090 0.047 0.000 1.214 187 c CA -1.058 55.309 56.329 0.063 0.000 1.721 187 c CB 1.477 44.001 42.510 0.022 0.000 2.275 187 c HN 0.629 nan 8.230 nan 0.000 0.491 188 P HA 0.122 nan 4.420 nan 0.000 0.266 188 P C -0.323 176.989 177.300 0.020 0.000 1.193 188 P CA 0.297 63.410 63.100 0.021 0.000 0.770 188 P CB 0.284 31.990 31.700 0.010 0.000 0.836 189 L N 0.000 121.236 121.223 0.022 0.000 0.000 189 L HA 0.000 4.346 4.340 0.010 0.000 0.000 189 L CA 0.000 54.852 54.840 0.020 0.000 0.000 189 L CB 0.000 42.070 42.059 0.018 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000