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 2fjz_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 0.000 176.605 176.600 0.009 0.000 1.382 131 E CA 0.000 56.406 56.400 0.009 0.000 0.976 131 E CB 0.000 29.707 29.700 0.012 0.000 0.812 132 A N 1.954 124.781 122.820 0.012 0.000 2.352 132 A HA 0.740 5.066 4.320 0.010 0.000 0.299 132 A C -0.348 177.250 177.584 0.022 0.000 1.160 132 A CA -0.558 51.486 52.037 0.012 0.000 0.933 132 A CB 0.695 19.702 19.000 0.011 0.000 1.387 132 A HN 0.701 nan 8.150 nan 0.000 0.487 133 c N -0.049 118.567 118.600 0.027 0.000 2.604 133 c HA 0.588 5.164 4.570 0.010 0.000 0.396 133 c C 0.537 174.664 174.090 0.061 0.000 1.282 133 c CA -0.148 56.211 56.329 0.050 0.000 2.292 133 c CB 0.017 42.564 42.510 0.061 0.000 2.633 133 c HN 0.781 nan 8.230 nan 0.000 0.620 134 K N 1.209 121.653 120.400 0.073 0.000 2.244 134 K HA 0.521 4.848 4.320 0.010 0.000 0.260 134 K C -1.115 175.540 176.600 0.092 0.000 0.951 134 K CA -0.273 56.053 56.287 0.065 0.000 0.826 134 K CB 0.564 33.079 32.500 0.026 0.000 1.108 134 K HN 0.598 nan 8.250 nan 0.000 0.433 135 F N 6.037 125.932 119.950 -0.091 0.000 2.410 135 F HA 0.506 5.039 4.527 0.009 0.000 0.349 135 F C -1.120 174.538 175.800 -0.237 0.000 1.117 135 F CA -0.726 57.188 58.000 -0.143 0.000 1.104 135 F CB 0.564 39.519 39.000 -0.074 0.000 1.122 135 F HN 0.322 nan 8.300 nan 0.000 0.483 136 L N 5.320 126.033 121.223 -0.850 0.000 2.371 136 L HA 0.431 4.777 4.340 0.010 0.000 0.262 136 L C -1.431 174.869 176.870 -0.950 0.000 1.006 136 L CA -1.098 53.182 54.840 -0.933 0.000 0.818 136 L CB 2.499 43.897 42.059 -1.102 0.000 1.354 136 L HN 0.638 nan 8.230 nan 0.000 0.415 137 H N 1.567 120.273 119.070 -0.607 0.000 2.658 137 H HA 0.443 5.004 4.556 0.009 0.000 0.337 137 H C -1.363 173.914 175.328 -0.085 0.000 1.009 137 H CA -0.355 55.494 56.048 -0.332 0.000 1.231 137 H CB 1.733 31.299 29.762 -0.327 0.000 1.508 137 H HN 0.542 nan 8.280 nan 0.000 0.517 138 Q N 4.560 124.381 119.800 0.035 0.000 2.292 138 Q HA 0.270 4.616 4.340 0.010 0.000 0.270 138 Q C -1.414 174.575 176.000 -0.017 0.000 1.024 138 Q CA -0.761 55.145 55.803 0.172 0.000 0.768 138 Q CB 1.764 30.712 28.738 0.350 0.000 1.250 138 Q HN 0.867 nan 8.270 nan 0.000 0.447 139 E N 3.695 123.945 120.200 0.083 0.000 2.423 139 E HA 0.715 5.071 4.350 0.010 0.000 0.269 139 E C -1.151 175.575 176.600 0.210 0.000 0.948 139 E CA -1.104 55.303 56.400 0.012 0.000 0.802 139 E CB 2.093 31.790 29.700 -0.006 0.000 1.339 139 E HN 0.629 nan 8.360 nan 0.000 0.445 140 R N 0.049 120.702 120.500 0.254 0.000 2.799 140 R HA 0.489 4.835 4.340 0.010 0.000 0.270 140 R C -0.367 176.037 176.300 0.173 0.000 1.010 140 R CA -0.973 55.271 56.100 0.239 0.000 0.916 140 R CB 1.121 31.605 30.300 0.307 0.000 1.228 140 R HN 0.631 nan 8.270 nan 0.000 0.469 141 M N 0.765 120.440 119.600 0.126 0.000 2.306 141 M HA 0.090 4.576 4.480 0.010 0.000 0.292 141 M C 0.113 176.458 176.300 0.075 0.000 1.018 141 M CA 0.039 55.394 55.300 0.091 0.000 1.007 141 M CB 0.629 33.271 32.600 0.069 0.000 1.510 141 M HN 0.707 nan 8.290 nan 0.000 0.537 142 D N -0.147 120.300 120.400 0.079 0.000 2.366 142 D HA 0.111 4.757 4.640 0.010 0.000 0.205 142 D C 0.520 176.845 176.300 0.042 0.000 1.022 142 D CA 0.374 54.405 54.000 0.052 0.000 0.868 142 D CB 0.993 41.818 40.800 0.042 0.000 0.953 142 D HN 0.192 nan 8.370 nan 0.000 0.514 143 V N 0.022 119.973 119.914 0.061 0.000 3.147 143 V HA 0.324 4.450 4.120 0.010 0.000 0.299 143 V C -1.524 174.622 176.094 0.086 0.000 1.302 143 V CA -0.985 61.336 62.300 0.035 0.000 1.015 143 V CB 2.111 33.918 31.823 -0.026 0.000 1.086 143 V HN 0.290 nan 8.190 nan 0.000 0.437 144 c N 3.975 122.616 118.600 0.069 0.000 2.370 144 c HA 0.859 5.435 4.570 0.010 0.000 0.354 144 c C -0.166 173.979 174.090 0.091 0.000 1.218 144 c CA -0.432 55.978 56.329 0.135 0.000 2.154 144 c CB 1.015 43.572 42.510 0.080 0.000 2.391 144 c HN 0.880 nan 8.230 nan 0.000 0.540 145 E N 0.161 120.504 120.200 0.238 0.000 2.429 145 E HA 0.439 4.795 4.350 0.010 0.000 0.276 145 E C -0.495 176.311 176.600 0.344 0.000 0.953 145 E CA -0.125 56.306 56.400 0.051 0.000 0.787 145 E CB 2.206 31.555 29.700 -0.584 0.000 1.307 145 E HN 0.797 nan 8.360 nan 0.000 0.458 146 T N -2.538 112.164 114.554 0.246 0.000 2.816 146 T HA 0.128 4.484 4.350 0.010 0.000 0.282 146 T C 1.316 176.383 174.700 0.612 0.000 0.993 146 T CA -0.121 62.231 62.100 0.419 0.000 0.994 146 T CB 0.775 69.791 68.868 0.248 0.000 1.025 146 T HN 0.662 nan 8.240 nan 0.000 0.529 147 H N -0.041 119.339 119.070 0.516 0.000 2.319 147 H HA -0.143 4.418 4.556 0.009 0.000 0.297 147 H C 2.048 177.538 175.328 0.270 0.000 1.097 147 H CA 1.635 57.885 56.048 0.337 0.000 1.285 147 H CB -0.094 29.820 29.762 0.254 0.000 1.368 147 H HN 0.457 nan 8.280 nan 0.000 0.495 148 L N 0.656 122.020 121.223 0.236 0.000 2.013 148 L HA -0.242 4.104 4.340 0.010 0.000 0.212 148 L C 2.488 179.397 176.870 0.065 0.000 1.073 148 L CA 2.611 57.506 54.840 0.093 0.000 0.753 148 L CB -1.174 40.907 42.059 0.037 0.000 0.890 148 L HN 0.446 nan 8.230 nan 0.000 0.432 149 H N -1.959 117.086 119.070 -0.043 0.000 2.319 149 H HA -0.249 4.314 4.556 0.012 0.000 0.299 149 H C 1.871 177.044 175.328 -0.259 0.000 1.092 149 H CA 2.506 58.414 56.048 -0.233 0.000 1.302 149 H CB -0.622 28.894 29.762 -0.410 0.000 1.373 149 H HN 0.504 nan 8.280 nan 0.000 0.497 150 W N -0.248 121.078 121.300 0.044 0.000 2.436 150 W HA -0.080 4.584 4.660 0.007 0.000 0.284 150 W C 2.758 179.165 176.519 -0.188 0.000 1.225 150 W CA 1.155 58.453 57.345 -0.077 0.000 1.271 150 W CB -0.312 29.188 29.460 0.067 0.000 1.114 150 W HN 0.415 nan 8.180 nan 0.000 0.559 151 H N -0.596 118.444 119.070 -0.050 0.000 2.353 151 H HA -0.153 4.410 4.556 0.010 0.000 0.300 151 H C 1.915 176.998 175.328 -0.409 0.000 1.090 151 H CA 1.701 57.498 56.048 -0.418 0.000 1.327 151 H CB 0.136 29.742 29.762 -0.261 0.000 1.383 151 H HN -0.081 nan 8.280 nan 0.000 0.508 152 T N 0.297 114.667 114.554 -0.307 0.000 2.708 152 T HA -0.143 4.213 4.350 0.010 0.000 0.266 152 T C 2.198 176.669 174.700 -0.382 0.000 1.037 152 T CA 1.255 63.126 62.100 -0.381 0.000 1.146 152 T CB -0.413 68.257 68.868 -0.329 0.000 0.865 152 T HN 0.124 nan 8.240 nan 0.000 0.435 153 V N 1.730 121.378 119.914 -0.444 0.000 2.282 153 V HA -0.236 3.890 4.120 0.010 0.000 0.249 153 V C 2.872 178.712 176.094 -0.423 0.000 1.057 153 V CA 1.921 63.992 62.300 -0.382 0.000 1.032 153 V CB -1.228 30.393 31.823 -0.336 0.000 0.645 153 V HN 0.556 nan 8.190 nan 0.000 0.447 154 A N -0.637 121.833 122.820 -0.584 0.000 1.877 154 A HA -0.238 4.088 4.320 0.010 0.000 0.216 154 A C 2.303 179.562 177.584 -0.541 0.000 1.186 154 A CA 1.998 53.410 52.037 -1.041 0.000 0.620 154 A CB -0.464 17.964 19.000 -0.953 0.000 0.822 154 A HN 0.534 nan 8.150 nan 0.000 0.443 155 K N -0.422 119.755 120.400 -0.372 0.000 2.032 155 K HA -0.167 4.160 4.320 0.010 0.000 0.209 155 K C 1.987 178.491 176.600 -0.160 0.000 1.048 155 K CA 1.716 57.865 56.287 -0.230 0.000 0.927 155 K CB -0.192 32.129 32.500 -0.298 0.000 0.712 155 K HN 0.616 nan 8.250 nan 0.000 0.441 156 E N -0.216 119.870 120.200 -0.189 0.000 2.152 156 E HA -0.092 4.265 4.350 0.010 0.000 0.192 156 E C 1.939 178.501 176.600 -0.062 0.000 0.983 156 E CA 1.035 57.363 56.400 -0.120 0.000 0.818 156 E CB 0.077 29.695 29.700 -0.137 0.000 0.758 156 E HN 0.253 nan 8.360 nan 0.000 0.467 157 T N 0.626 115.140 114.554 -0.065 0.000 2.777 157 T HA -0.153 4.203 4.350 0.010 0.000 0.266 157 T C 2.116 176.892 174.700 0.127 0.000 1.040 157 T CA 0.954 63.087 62.100 0.056 0.000 1.141 157 T CB -0.354 68.602 68.868 0.146 0.000 0.868 157 T HN 0.282 nan 8.240 nan 0.000 0.444 158 c N 1.384 120.070 118.600 0.144 0.000 2.413 158 c HA -0.063 4.513 4.570 0.010 0.000 0.276 158 c C 3.206 177.346 174.090 0.083 0.000 1.248 158 c CA 0.819 57.246 56.329 0.162 0.000 1.742 158 c CB -1.257 41.355 42.510 0.169 0.000 2.017 158 c HN 0.513 nan 8.230 nan 0.000 0.481 159 S N 0.239 115.961 115.700 0.038 0.000 2.382 159 S HA -0.168 4.308 4.470 0.010 0.000 0.228 159 S C 1.670 176.283 174.600 0.022 0.000 1.027 159 S CA 1.203 59.414 58.200 0.019 0.000 0.991 159 S CB -0.384 62.810 63.200 -0.009 0.000 0.823 159 S HN 0.685 nan 8.310 nan 0.000 0.469 160 E N 0.733 120.948 120.200 0.025 0.000 2.265 160 E HA -0.063 4.293 4.350 0.010 0.000 0.196 160 E C 1.027 177.648 176.600 0.035 0.000 0.996 160 E CA 0.710 57.125 56.400 0.025 0.000 0.832 160 E CB 0.041 29.757 29.700 0.028 0.000 0.756 160 E HN 0.387 nan 8.360 nan 0.000 0.491 161 K N 0.291 120.720 120.400 0.050 0.000 2.493 161 K HA 0.160 4.486 4.320 0.010 0.000 0.207 161 K C -0.195 176.431 176.600 0.042 0.000 1.033 161 K CA -0.032 56.284 56.287 0.049 0.000 1.161 161 K CB 0.836 33.375 32.500 0.065 0.000 0.873 161 K HN -0.126 nan 8.250 nan 0.000 0.491 162 S N 1.111 116.832 115.700 0.035 0.000 3.706 162 S HA -0.154 4.322 4.470 0.010 0.000 0.363 162 S C 0.059 174.681 174.600 0.037 0.000 0.999 162 S CA 1.188 59.405 58.200 0.030 0.000 1.143 162 S CB -1.747 61.467 63.200 0.023 0.000 0.902 162 S HN 0.721 nan 8.310 nan 0.000 0.476 163 T N -1.675 112.908 114.554 0.048 0.000 2.778 163 T HA 0.692 5.048 4.350 0.010 0.000 0.293 163 T C -1.258 173.482 174.700 0.066 0.000 1.144 163 T CA -1.044 61.092 62.100 0.059 0.000 1.010 163 T CB 1.466 70.382 68.868 0.079 0.000 1.325 163 T HN 0.071 nan 8.240 nan 0.000 0.515 164 N N 0.656 119.403 118.700 0.079 0.000 2.321 164 N HA 0.462 5.208 4.740 0.010 0.000 0.299 164 N C -0.988 174.606 175.510 0.139 0.000 1.048 164 N CA -0.650 52.453 53.050 0.088 0.000 0.836 164 N CB 2.081 40.614 38.487 0.077 0.000 1.269 164 N HN 0.745 nan 8.380 nan 0.000 0.486 165 L N 2.114 123.422 121.223 0.142 0.000 2.499 165 L HA 0.033 4.379 4.340 0.010 0.000 0.273 165 L C 1.178 178.202 176.870 0.256 0.000 1.195 165 L CA 0.845 55.807 54.840 0.202 0.000 0.882 165 L CB 0.270 42.403 42.059 0.124 0.000 1.133 165 L HN 0.646 nan 8.230 nan 0.000 0.483 166 H N 1.856 121.036 119.070 0.183 0.000 2.481 166 H HA 0.358 4.919 4.556 0.009 0.000 0.291 166 H C -0.521 174.923 175.328 0.193 0.000 1.009 166 H CA 0.743 56.884 56.048 0.156 0.000 1.282 166 H CB 0.543 30.375 29.762 0.116 0.000 1.457 166 H HN 0.801 nan 8.280 nan 0.000 0.525 167 D N -1.330 119.143 120.400 0.122 0.000 2.599 167 D HA 0.296 4.943 4.640 0.010 0.000 0.252 167 D C -1.695 174.798 176.300 0.320 0.000 1.232 167 D CA -0.562 53.488 54.000 0.083 0.000 0.819 167 D CB 1.477 42.203 40.800 -0.123 0.000 1.401 167 D HN 0.142 nan 8.370 nan 0.000 0.429 168 Y N -0.984 119.329 120.300 0.022 0.000 2.656 168 Y HA 0.789 5.346 4.550 0.012 0.000 0.334 168 Y C -0.956 174.922 175.900 -0.036 0.000 1.179 168 Y CA -1.294 56.850 58.100 0.073 0.000 1.050 168 Y CB 1.236 39.733 38.460 0.062 0.000 1.308 168 Y HN 0.500 nan 8.280 nan 0.000 0.456 169 G N 1.868 110.648 108.800 -0.035 0.000 2.731 169 G HA2 0.555 4.521 3.960 0.010 0.000 0.298 169 G HA3 0.555 4.521 3.960 0.010 0.000 0.298 169 G C -1.594 173.188 174.900 -0.197 0.000 1.424 169 G CA -1.173 43.792 45.100 -0.224 0.000 1.029 169 G HN 0.579 nan 8.290 nan 0.000 0.518 170 M N 0.518 119.883 119.600 -0.392 0.000 2.198 170 M HA 0.534 5.020 4.480 0.010 0.000 0.315 170 M C 0.092 176.199 176.300 -0.321 0.000 1.134 170 M CA 0.178 55.168 55.300 -0.517 0.000 1.171 170 M CB 0.745 32.625 32.600 -1.201 0.000 1.413 170 M HN 0.326 nan 8.290 nan 0.000 0.467 171 L N 1.354 122.396 121.223 -0.302 0.000 2.370 171 L HA 0.519 4.865 4.340 0.010 0.000 0.266 171 L C -0.547 176.306 176.870 -0.028 0.000 1.002 171 L CA -1.092 53.651 54.840 -0.162 0.000 0.818 171 L CB 1.497 43.394 42.059 -0.271 0.000 1.325 171 L HN 0.557 nan 8.230 nan 0.000 0.418 172 L N 1.521 122.760 121.223 0.026 0.000 3.632 172 L HA -0.125 4.221 4.340 0.010 0.000 0.510 172 L C -2.156 174.760 176.870 0.076 0.000 1.299 172 L CA -0.649 54.215 54.840 0.040 0.000 0.829 172 L CB -1.474 40.588 42.059 0.006 0.000 1.559 172 L HN 0.450 nan 8.230 nan 0.000 0.857 173 P HA 0.042 nan 4.420 nan 0.000 0.264 173 P C -0.103 177.128 177.300 -0.116 0.000 1.183 173 P CA 0.210 63.262 63.100 -0.079 0.000 0.763 173 P CB 1.284 32.950 31.700 -0.056 0.000 0.807 174 c N 2.598 121.076 118.600 -0.203 0.000 2.783 174 c HA 0.763 5.339 4.570 0.010 0.000 0.312 174 c C 0.895 174.907 174.090 -0.130 0.000 1.182 174 c CA 1.201 57.468 56.329 -0.103 0.000 1.432 174 c CB 0.600 43.090 42.510 -0.032 0.000 1.933 174 c HN 1.021 nan 8.230 nan 0.000 0.473 175 G N 4.170 112.923 108.800 -0.078 0.000 2.575 175 G HA2 -0.231 3.735 3.960 0.010 0.000 0.267 175 G HA3 -0.231 3.735 3.960 0.010 0.000 0.267 175 G C 0.302 175.148 174.900 -0.089 0.000 1.264 175 G CA 0.991 46.049 45.100 -0.069 0.000 0.935 175 G HN 1.964 nan 8.290 nan 0.000 0.568 176 I N -2.267 118.258 120.570 -0.076 0.000 3.427 176 I HA 0.396 4.572 4.170 0.010 0.000 0.288 176 I C 1.184 177.240 176.117 -0.102 0.000 1.249 176 I CA 1.781 63.037 61.300 -0.073 0.000 1.421 176 I CB 0.342 38.319 38.000 -0.039 0.000 1.086 176 I HN 0.492 nan 8.210 nan 0.000 0.448 177 D N -1.006 119.314 120.400 -0.133 0.000 2.640 177 D HA 0.220 4.867 4.640 0.010 0.000 0.282 177 D C 0.038 176.197 176.300 -0.235 0.000 1.558 177 D CA -0.348 53.568 54.000 -0.140 0.000 0.820 177 D CB -0.187 40.606 40.800 -0.013 0.000 1.243 177 D HN 0.305 nan 8.370 nan 0.000 0.456 178 K N -0.488 119.691 120.400 -0.368 0.000 2.279 178 K HA 0.785 5.111 4.320 0.010 0.000 0.238 178 K C -1.033 175.173 176.600 -0.656 0.000 1.084 178 K CA -0.810 55.307 56.287 -0.283 0.000 0.885 178 K CB 1.619 34.111 32.500 -0.012 0.000 1.319 178 K HN -0.130 nan 8.250 nan 0.000 0.494 179 F N -0.746 119.342 119.950 0.229 0.000 2.686 179 F HA 0.408 4.942 4.527 0.011 0.000 0.311 179 F C 0.534 176.467 175.800 0.221 0.000 1.128 179 F CA -0.878 57.199 58.000 0.129 0.000 0.946 179 F CB 1.780 40.783 39.000 0.005 0.000 1.336 179 F HN 0.274 nan 8.300 nan 0.000 0.457 180 R N 0.166 120.760 120.500 0.156 0.000 2.472 180 R HA 0.541 4.887 4.340 0.010 0.000 0.279 180 R C 0.115 176.201 176.300 -0.358 0.000 0.953 180 R CA -0.079 56.093 56.100 0.121 0.000 1.088 180 R CB 1.146 31.505 30.300 0.098 0.000 1.197 180 R HN 0.830 nan 8.270 nan 0.000 0.536 181 G N -0.680 107.485 108.800 -1.059 0.000 2.489 181 G HA2 0.413 4.379 3.960 0.010 0.000 0.305 181 G HA3 0.413 4.379 3.960 0.010 0.000 0.305 181 G C -2.003 172.083 174.900 -1.357 0.000 1.311 181 G CA -0.352 43.813 45.100 -1.558 0.000 0.813 181 G HN -0.054 nan 8.290 nan 0.000 0.480 182 V N -0.503 118.949 119.914 -0.771 0.000 2.932 182 V HA 0.708 4.834 4.120 0.010 0.000 0.307 182 V C -1.340 174.719 176.094 -0.058 0.000 1.147 182 V CA -0.671 61.449 62.300 -0.300 0.000 0.951 182 V CB 2.025 33.825 31.823 -0.038 0.000 1.031 182 V HN 0.839 nan 8.190 nan 0.000 0.426 183 E N 5.167 125.390 120.200 0.037 0.000 2.195 183 E HA 0.739 5.095 4.350 0.010 0.000 0.271 183 E C -1.583 175.274 176.600 0.427 0.000 0.923 183 E CA -0.388 56.074 56.400 0.103 0.000 0.790 183 E CB 2.278 32.021 29.700 0.072 0.000 1.155 183 E HN 0.570 nan 8.360 nan 0.000 0.402 184 F N -1.342 118.685 119.950 0.129 0.000 2.713 184 F HA 0.594 5.123 4.527 0.003 0.000 0.311 184 F C -1.528 174.457 175.800 0.308 0.000 1.141 184 F CA -1.255 56.887 58.000 0.236 0.000 0.939 184 F CB 0.657 39.761 39.000 0.173 0.000 1.325 184 F HN 0.093 nan 8.300 nan 0.000 0.453 185 V N 1.457 121.632 119.914 0.436 0.000 2.407 185 V HA 0.439 4.565 4.120 0.010 0.000 0.291 185 V C -0.692 175.590 176.094 0.313 0.000 1.018 185 V CA -0.671 61.816 62.300 0.312 0.000 0.842 185 V CB 1.254 33.235 31.823 0.262 0.000 0.996 185 V HN 1.042 nan 8.190 nan 0.000 0.426 186 c N 4.600 123.341 118.600 0.235 0.000 2.319 186 c HA 0.698 5.274 4.570 0.010 0.000 0.335 186 c C 0.497 174.675 174.090 0.146 0.000 1.274 186 c CA -0.634 55.825 56.329 0.217 0.000 1.806 186 c CB 0.085 42.711 42.510 0.193 0.000 2.329 186 c HN 0.934 nan 8.230 nan 0.000 0.524 187 c N 3.682 122.359 118.600 0.128 0.000 2.667 187 c HA 0.583 5.159 4.570 0.010 0.000 0.323 187 c C -2.465 171.655 174.090 0.049 0.000 1.214 187 c CA -1.078 55.293 56.329 0.070 0.000 1.721 187 c CB 1.445 43.974 42.510 0.033 0.000 2.275 187 c HN 0.632 nan 8.230 nan 0.000 0.491 188 P HA 0.079 nan 4.420 nan 0.000 0.265 188 P C -0.178 177.134 177.300 0.020 0.000 1.187 188 P CA 0.432 63.546 63.100 0.022 0.000 0.766 188 P CB 0.259 31.966 31.700 0.011 0.000 0.820 189 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 0.019 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