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_C 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 0.000 176.592 176.600 -0.013 0.000 1.382 131 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 131 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 132 A N 0.465 123.275 122.820 -0.017 0.000 2.590 132 A HA 0.538 4.858 4.320 -0.001 0.000 0.296 132 A C -0.872 176.695 177.584 -0.028 0.000 1.050 132 A CA -0.765 51.258 52.037 -0.024 0.000 0.697 132 A CB 0.520 19.508 19.000 -0.019 0.000 1.277 132 A HN 0.609 nan 8.150 nan 0.000 0.411 133 c N 0.945 119.519 118.600 -0.044 0.000 2.741 133 c HA 0.510 5.079 4.570 -0.001 0.000 0.403 133 c C 0.748 174.827 174.090 -0.018 0.000 1.282 133 c CA 0.150 56.453 56.329 -0.044 0.000 2.053 133 c CB -0.173 42.286 42.510 -0.085 0.000 2.731 133 c HN 0.874 nan 8.230 nan 0.000 0.680 134 K N 0.603 120.995 120.400 -0.015 0.000 2.427 134 K HA 0.522 4.841 4.320 -0.001 0.000 0.252 134 K C -1.266 175.323 176.600 -0.019 0.000 0.931 134 K CA -0.467 55.812 56.287 -0.013 0.000 0.793 134 K CB 1.082 33.553 32.500 -0.048 0.000 1.211 134 K HN 0.607 nan 8.250 nan 0.000 0.426 135 F N 5.672 125.548 119.950 -0.123 0.000 2.410 135 F HA 0.464 4.991 4.527 0.001 0.000 0.348 135 F C -1.238 174.419 175.800 -0.239 0.000 1.106 135 F CA -0.222 57.683 58.000 -0.158 0.000 1.163 135 F CB 0.525 39.474 39.000 -0.084 0.000 1.129 135 F HN 0.327 nan 8.300 nan 0.000 0.516 136 L N 5.147 125.550 121.223 -1.367 0.000 2.359 136 L HA 0.603 4.943 4.340 -0.001 0.000 0.256 136 L C -1.333 174.745 176.870 -1.321 0.000 1.026 136 L CA -1.067 53.016 54.840 -1.261 0.000 0.828 136 L CB 2.619 43.935 42.059 -1.238 0.000 1.406 136 L HN 0.833 nan 8.230 nan 0.000 0.413 137 H N -0.624 118.034 119.070 -0.687 0.000 3.003 137 H HA 0.686 5.241 4.556 -0.001 0.000 0.327 137 H C -1.620 173.678 175.328 -0.051 0.000 1.353 137 H CA -0.841 55.037 56.048 -0.283 0.000 1.142 137 H CB 1.666 31.272 29.762 -0.259 0.000 1.864 137 H HN 0.533 nan 8.280 nan 0.000 0.529 138 Q N 0.913 120.791 119.800 0.130 0.000 2.386 138 Q HA 0.330 4.669 4.340 -0.001 0.000 0.274 138 Q C -1.791 174.249 176.000 0.067 0.000 1.011 138 Q CA -0.900 54.973 55.803 0.117 0.000 0.867 138 Q CB 2.410 31.250 28.738 0.169 0.000 1.409 138 Q HN 0.848 nan 8.270 nan 0.000 0.395 139 E N 3.542 123.809 120.200 0.112 0.000 2.314 139 E HA 0.512 4.862 4.350 -0.001 0.000 0.272 139 E C -1.168 175.530 176.600 0.163 0.000 0.884 139 E CA -0.973 55.460 56.400 0.055 0.000 0.753 139 E CB 1.939 31.655 29.700 0.026 0.000 1.213 139 E HN 0.562 nan 8.360 nan 0.000 0.432 140 R N 3.132 123.778 120.500 0.244 0.000 2.310 140 R HA 0.322 4.661 4.340 -0.001 0.000 0.316 140 R C 0.749 177.159 176.300 0.184 0.000 1.004 140 R CA -0.713 55.527 56.100 0.233 0.000 0.900 140 R CB 0.936 31.421 30.300 0.308 0.000 1.152 140 R HN 0.546 nan 8.270 nan 0.000 0.513 141 M N 1.335 121.008 119.600 0.121 0.000 2.549 141 M HA -0.104 4.375 4.480 -0.001 0.000 0.260 141 M C 0.868 177.222 176.300 0.090 0.000 1.076 141 M CA 1.402 56.758 55.300 0.094 0.000 1.090 141 M CB -0.470 32.170 32.600 0.067 0.000 1.418 141 M HN 0.452 nan 8.290 nan 0.000 0.486 142 D N -0.110 120.346 120.400 0.094 0.000 2.369 142 D HA 0.086 4.726 4.640 -0.001 0.000 0.211 142 D C 0.540 176.885 176.300 0.075 0.000 1.077 142 D CA 0.110 54.153 54.000 0.071 0.000 0.842 142 D CB 0.146 40.980 40.800 0.056 0.000 0.947 142 D HN 0.245 nan 8.370 nan 0.000 0.509 143 V N -0.629 119.353 119.914 0.114 0.000 2.540 143 V HA 0.471 4.591 4.120 -0.001 0.000 0.302 143 V C -0.989 175.205 176.094 0.166 0.000 1.035 143 V CA -1.168 61.193 62.300 0.101 0.000 0.873 143 V CB 1.670 33.529 31.823 0.060 0.000 0.992 143 V HN 0.203 nan 8.190 nan 0.000 0.428 144 c N 6.886 125.553 118.600 0.112 0.000 2.206 144 c HA 0.613 5.183 4.570 -0.001 0.000 0.324 144 c C 0.075 174.242 174.090 0.129 0.000 1.120 144 c CA -0.316 56.102 56.329 0.148 0.000 1.546 144 c CB -0.982 41.574 42.510 0.076 0.000 2.023 144 c HN 1.013 nan 8.230 nan 0.000 0.448 145 E N 2.024 122.374 120.200 0.251 0.000 2.239 145 E HA 0.381 4.731 4.350 -0.001 0.000 0.261 145 E C 0.374 177.111 176.600 0.229 0.000 1.016 145 E CA 0.104 56.531 56.400 0.045 0.000 0.882 145 E CB 1.975 31.429 29.700 -0.411 0.000 1.190 145 E HN 0.779 nan 8.360 nan 0.000 0.415 146 T N -1.410 113.208 114.554 0.106 0.000 2.860 146 T HA 0.008 4.357 4.350 -0.001 0.000 0.299 146 T C 1.307 176.269 174.700 0.436 0.000 1.045 146 T CA -0.283 61.967 62.100 0.249 0.000 1.071 146 T CB 0.735 69.690 68.868 0.146 0.000 0.985 146 T HN 0.475 nan 8.240 nan 0.000 0.537 147 H N 0.878 120.223 119.070 0.458 0.000 2.352 147 H HA -0.102 4.453 4.556 -0.002 0.000 0.299 147 H C 1.862 177.341 175.328 0.252 0.000 1.097 147 H CA 2.082 58.389 56.048 0.432 0.000 1.311 147 H CB -0.084 29.906 29.762 0.379 0.000 1.377 147 H HN 0.565 nan 8.280 nan 0.000 0.504 148 L N 0.772 122.182 121.223 0.311 0.000 2.012 148 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 148 L C 2.619 179.526 176.870 0.061 0.000 1.073 148 L CA 2.485 57.422 54.840 0.162 0.000 0.748 148 L CB -1.191 40.928 42.059 0.100 0.000 0.891 148 L HN 0.327 nan 8.230 nan 0.000 0.431 149 H N -1.651 117.368 119.070 -0.084 0.000 2.290 149 H HA -0.258 4.298 4.556 -0.001 0.000 0.298 149 H C 1.904 177.055 175.328 -0.294 0.000 1.087 149 H CA 2.601 58.495 56.048 -0.258 0.000 1.291 149 H CB -0.677 28.816 29.762 -0.450 0.000 1.369 149 H HN 0.494 nan 8.280 nan 0.000 0.492 150 W N -0.302 120.908 121.300 -0.151 0.000 2.388 150 W HA -0.159 4.501 4.660 0.000 0.000 0.294 150 W C 2.858 179.118 176.519 -0.431 0.000 1.212 150 W CA 0.970 58.133 57.345 -0.303 0.000 1.271 150 W CB -0.245 29.086 29.460 -0.215 0.000 1.126 150 W HN 0.384 nan 8.180 nan 0.000 0.535 151 H N -0.031 118.878 119.070 -0.268 0.000 2.389 151 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 151 H C 1.815 176.905 175.328 -0.396 0.000 1.081 151 H CA 2.049 57.830 56.048 -0.446 0.000 1.345 151 H CB -0.265 29.271 29.762 -0.376 0.000 1.393 151 H HN -0.028 nan 8.280 nan 0.000 0.520 152 T N 0.559 115.029 114.554 -0.140 0.000 2.777 152 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 152 T C 2.387 176.915 174.700 -0.286 0.000 1.040 152 T CA 1.213 63.212 62.100 -0.168 0.000 1.141 152 T CB -0.444 68.331 68.868 -0.155 0.000 0.868 152 T HN 0.101 nan 8.240 nan 0.000 0.444 153 V N 1.804 121.488 119.914 -0.384 0.000 2.287 153 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 153 V C 2.897 178.725 176.094 -0.443 0.000 1.053 153 V CA 1.895 63.981 62.300 -0.357 0.000 1.027 153 V CB -1.219 30.414 31.823 -0.317 0.000 0.646 153 V HN 0.551 nan 8.190 nan 0.000 0.447 154 A N -0.673 121.714 122.820 -0.721 0.000 1.877 154 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 154 A C 2.366 179.541 177.584 -0.683 0.000 1.186 154 A CA 2.172 53.430 52.037 -1.300 0.000 0.620 154 A CB -0.498 17.629 19.000 -1.456 0.000 0.822 154 A HN 0.507 nan 8.150 nan 0.000 0.443 155 K N -0.264 119.832 120.400 -0.507 0.000 2.057 155 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 155 K C 1.894 178.404 176.600 -0.150 0.000 1.050 155 K CA 1.610 57.731 56.287 -0.277 0.000 0.935 155 K CB -0.154 32.231 32.500 -0.191 0.000 0.715 155 K HN 0.648 nan 8.250 nan 0.000 0.439 156 E N -0.469 119.638 120.200 -0.155 0.000 2.150 156 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 156 E C 1.884 178.454 176.600 -0.051 0.000 0.985 156 E CA 1.360 57.707 56.400 -0.089 0.000 0.814 156 E CB 0.012 29.656 29.700 -0.094 0.000 0.752 156 E HN 0.314 nan 8.360 nan 0.000 0.466 157 T N 0.832 115.356 114.554 -0.051 0.000 2.708 157 T HA -0.183 4.167 4.350 -0.001 0.000 0.266 157 T C 2.159 176.907 174.700 0.081 0.000 1.037 157 T CA 1.229 63.361 62.100 0.053 0.000 1.146 157 T CB -0.431 68.562 68.868 0.209 0.000 0.865 157 T HN 0.302 nan 8.240 nan 0.000 0.435 158 c N 1.403 120.060 118.600 0.095 0.000 2.429 158 c HA -0.028 4.541 4.570 -0.001 0.000 0.277 158 c C 3.222 177.336 174.090 0.040 0.000 1.262 158 c CA 0.625 57.006 56.329 0.088 0.000 1.733 158 c CB -1.276 41.294 42.510 0.101 0.000 2.010 158 c HN 0.528 nan 8.230 nan 0.000 0.483 159 S N 0.409 116.118 115.700 0.016 0.000 2.370 159 S HA -0.245 4.224 4.470 -0.001 0.000 0.226 159 S C 1.818 176.422 174.600 0.007 0.000 1.033 159 S CA 1.671 59.876 58.200 0.007 0.000 1.011 159 S CB -0.493 62.703 63.200 -0.007 0.000 0.852 159 S HN 0.761 nan 8.310 nan 0.000 0.457 160 E N 1.210 121.414 120.200 0.006 0.000 2.118 160 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 160 E C 1.139 177.744 176.600 0.008 0.000 0.992 160 E CA 1.053 57.456 56.400 0.004 0.000 0.804 160 E CB -0.007 29.695 29.700 0.004 0.000 0.741 160 E HN 0.449 nan 8.360 nan 0.000 0.458 161 K N 0.408 120.816 120.400 0.014 0.000 2.458 161 K HA 0.049 4.369 4.320 -0.001 0.000 0.194 161 K C 0.266 176.874 176.600 0.013 0.000 1.024 161 K CA 0.612 56.906 56.287 0.012 0.000 1.108 161 K CB 0.310 32.818 32.500 0.015 0.000 0.846 161 K HN 0.128 nan 8.250 nan 0.000 0.518 162 S N 0.177 115.885 115.700 0.014 0.000 3.477 162 S HA -0.211 4.259 4.470 -0.001 0.000 0.371 162 S C 0.129 174.742 174.600 0.021 0.000 0.965 162 S CA 0.857 59.066 58.200 0.015 0.000 1.239 162 S CB -2.661 60.546 63.200 0.011 0.000 0.918 162 S HN 0.536 nan 8.310 nan 0.000 0.498 163 T N -1.813 112.759 114.554 0.029 0.000 2.910 163 T HA 0.705 5.055 4.350 -0.001 0.000 0.287 163 T C -0.511 174.220 174.700 0.053 0.000 1.050 163 T CA -1.073 61.051 62.100 0.039 0.000 1.011 163 T CB 1.161 70.053 68.868 0.041 0.000 1.195 163 T HN 0.255 nan 8.240 nan 0.000 0.540 164 N N 0.447 119.191 118.700 0.072 0.000 2.492 164 N HA 0.415 5.155 4.740 -0.001 0.000 0.289 164 N C -1.030 174.556 175.510 0.126 0.000 1.133 164 N CA -0.675 52.429 53.050 0.091 0.000 0.961 164 N CB 1.547 40.097 38.487 0.106 0.000 1.186 164 N HN 0.617 nan 8.380 nan 0.000 0.493 165 L N 2.648 123.938 121.223 0.112 0.000 2.325 165 L HA 0.106 4.445 4.340 -0.001 0.000 0.284 165 L C 1.352 178.341 176.870 0.198 0.000 1.089 165 L CA 0.495 55.421 54.840 0.144 0.000 0.836 165 L CB -0.222 41.853 42.059 0.027 0.000 1.184 165 L HN 0.589 nan 8.230 nan 0.000 0.444 166 H N 3.428 122.583 119.070 0.143 0.000 2.388 166 H HA 0.232 4.786 4.556 -0.004 0.000 0.304 166 H C -0.466 174.944 175.328 0.137 0.000 1.049 166 H CA 0.587 56.707 56.048 0.121 0.000 1.371 166 H CB 0.961 30.779 29.762 0.093 0.000 1.436 166 H HN 0.616 nan 8.280 nan 0.000 0.544 167 D N -0.793 119.766 120.400 0.265 0.000 2.645 167 D HA 0.219 4.858 4.640 -0.001 0.000 0.228 167 D C -1.295 175.175 176.300 0.284 0.000 1.148 167 D CA -0.401 53.698 54.000 0.165 0.000 0.860 167 D CB 2.776 43.671 40.800 0.157 0.000 1.548 167 D HN 0.249 nan 8.370 nan 0.000 0.460 168 Y N -2.029 118.324 120.300 0.088 0.000 2.581 168 Y HA 0.696 5.247 4.550 0.002 0.000 0.337 168 Y C -0.876 175.044 175.900 0.035 0.000 1.108 168 Y CA -1.086 57.055 58.100 0.070 0.000 1.033 168 Y CB 1.719 40.135 38.460 -0.074 0.000 1.318 168 Y HN 0.414 nan 8.280 nan 0.000 0.459 169 G N 2.124 110.996 108.800 0.120 0.000 2.746 169 G HA2 0.566 4.525 3.960 -0.001 0.000 0.297 169 G HA3 0.566 4.525 3.960 -0.001 0.000 0.297 169 G C -1.871 172.983 174.900 -0.078 0.000 1.426 169 G CA -1.205 43.893 45.100 -0.003 0.000 0.989 169 G HN 0.492 nan 8.290 nan 0.000 0.520 170 M N 0.771 120.208 119.600 -0.272 0.000 2.288 170 M HA 0.578 5.057 4.480 -0.001 0.000 0.334 170 M C 0.047 176.156 176.300 -0.319 0.000 1.150 170 M CA -0.417 54.535 55.300 -0.579 0.000 1.118 170 M CB 1.312 32.999 32.600 -1.521 0.000 1.501 170 M HN 0.298 nan 8.290 nan 0.000 0.462 171 L N 2.327 123.403 121.223 -0.245 0.000 2.333 171 L HA 0.537 4.877 4.340 -0.001 0.000 0.269 171 L C -0.228 176.707 176.870 0.108 0.000 1.010 171 L CA -1.136 53.675 54.840 -0.049 0.000 0.818 171 L CB 1.304 43.287 42.059 -0.125 0.000 1.306 171 L HN 0.557 nan 8.230 nan 0.000 0.430 172 L N 1.741 123.030 121.223 0.110 0.000 3.746 172 L HA -0.146 4.193 4.340 -0.001 0.000 0.542 172 L C -2.117 174.824 176.870 0.118 0.000 1.268 172 L CA -0.635 54.261 54.840 0.092 0.000 0.818 172 L CB -1.526 40.560 42.059 0.045 0.000 1.472 172 L HN 0.440 nan 8.230 nan 0.000 0.843 173 P HA -0.021 nan 4.420 nan 0.000 0.265 173 P C 0.607 177.849 177.300 -0.097 0.000 1.187 173 P CA 0.172 63.204 63.100 -0.114 0.000 0.766 173 P CB 0.899 32.509 31.700 -0.150 0.000 0.820 174 c N 1.070 119.582 118.600 -0.148 0.000 3.657 174 c HA 0.753 5.322 4.570 -0.001 0.000 0.291 174 c C 0.736 174.775 174.090 -0.086 0.000 1.572 174 c CA 0.008 56.297 56.329 -0.067 0.000 1.818 174 c CB -0.110 42.397 42.510 -0.005 0.000 2.903 174 c HN 0.714 nan 8.230 nan 0.000 0.632 175 G N 0.550 109.256 108.800 -0.157 0.000 2.340 175 G HA2 0.453 4.412 3.960 -0.001 0.000 0.299 175 G HA3 0.453 4.412 3.960 -0.001 0.000 0.299 175 G C -1.473 173.334 174.900 -0.155 0.000 1.291 175 G CA -0.899 44.130 45.100 -0.118 0.000 0.841 175 G HN 0.202 nan 8.290 nan 0.000 0.500 176 I N 1.517 122.035 120.570 -0.087 0.000 2.574 176 I HA 0.139 4.309 4.170 -0.001 0.000 0.291 176 I C 0.733 176.816 176.117 -0.057 0.000 1.131 176 I CA 0.971 62.234 61.300 -0.061 0.000 1.352 176 I CB 0.255 38.242 38.000 -0.021 0.000 1.431 176 I HN 0.699 nan 8.210 nan 0.000 0.543 177 D N 3.944 124.286 120.400 -0.096 0.000 2.870 177 D HA -0.201 4.439 4.640 -0.001 0.000 0.228 177 D C -0.315 175.980 176.300 -0.007 0.000 1.147 177 D CA 1.189 55.220 54.000 0.052 0.000 0.757 177 D CB -0.423 40.482 40.800 0.175 0.000 1.091 177 D HN 0.514 nan 8.370 nan 0.000 0.429 178 K N -0.076 120.041 120.400 -0.471 0.000 2.324 178 K HA 0.665 4.985 4.320 -0.001 0.000 0.253 178 K C -0.584 175.661 176.600 -0.590 0.000 0.932 178 K CA -0.676 55.470 56.287 -0.236 0.000 0.799 178 K CB 1.287 33.744 32.500 -0.071 0.000 1.154 178 K HN -0.049 nan 8.250 nan 0.000 0.425 179 F N -0.114 120.023 119.950 0.311 0.000 2.643 179 F HA 0.449 4.975 4.527 -0.000 0.000 0.314 179 F C 0.987 176.976 175.800 0.314 0.000 1.096 179 F CA -0.990 57.136 58.000 0.211 0.000 0.953 179 F CB 1.620 40.635 39.000 0.024 0.000 1.345 179 F HN 0.307 nan 8.300 nan 0.000 0.468 180 R N 0.101 120.755 120.500 0.255 0.000 2.393 180 R HA 0.513 4.853 4.340 -0.001 0.000 0.244 180 R C 0.015 176.225 176.300 -0.149 0.000 0.920 180 R CA -0.041 56.184 56.100 0.209 0.000 1.076 180 R CB 0.654 31.032 30.300 0.131 0.000 1.119 180 R HN 0.859 nan 8.270 nan 0.000 0.524 181 G N -0.859 107.433 108.800 -0.847 0.000 2.342 181 G HA2 0.355 4.314 3.960 -0.001 0.000 0.297 181 G HA3 0.355 4.314 3.960 -0.001 0.000 0.297 181 G C -2.046 172.030 174.900 -1.373 0.000 1.313 181 G CA -0.407 43.842 45.100 -1.418 0.000 0.830 181 G HN -0.043 nan 8.290 nan 0.000 0.506 182 V N -0.045 119.403 119.914 -0.777 0.000 2.969 182 V HA 0.779 4.899 4.120 -0.001 0.000 0.304 182 V C -1.774 174.321 176.094 0.002 0.000 1.192 182 V CA -0.584 61.500 62.300 -0.361 0.000 0.962 182 V CB 2.182 33.860 31.823 -0.243 0.000 1.045 182 V HN 1.368 nan 8.190 nan 0.000 0.428 183 E N 5.540 125.806 120.200 0.111 0.000 2.266 183 E HA 0.855 5.205 4.350 -0.001 0.000 0.268 183 E C -1.062 175.743 176.600 0.342 0.000 0.879 183 E CA -0.522 55.995 56.400 0.196 0.000 0.762 183 E CB 2.072 31.897 29.700 0.208 0.000 1.199 183 E HN 0.822 nan 8.360 nan 0.000 0.422 184 F N -0.643 119.214 119.950 -0.153 0.000 2.741 184 F HA 0.780 5.306 4.527 -0.002 0.000 0.313 184 F C -1.742 174.042 175.800 -0.026 0.000 1.153 184 F CA -1.507 56.484 58.000 -0.016 0.000 0.931 184 F CB 0.814 39.804 39.000 -0.017 0.000 1.335 184 F HN 0.288 nan 8.300 nan 0.000 0.460 185 V N 1.073 121.115 119.914 0.212 0.000 2.531 185 V HA 0.500 4.620 4.120 -0.001 0.000 0.301 185 V C -0.705 175.497 176.094 0.180 0.000 1.034 185 V CA -0.738 61.637 62.300 0.125 0.000 0.865 185 V CB 1.447 33.396 31.823 0.211 0.000 0.995 185 V HN 1.075 nan 8.190 nan 0.000 0.424 186 c N 4.014 122.661 118.600 0.078 0.000 2.341 186 c HA 0.730 5.300 4.570 -0.001 0.000 0.338 186 c C 0.445 174.567 174.090 0.054 0.000 1.257 186 c CA -0.592 55.802 56.329 0.109 0.000 1.883 186 c CB 0.214 42.773 42.510 0.082 0.000 2.334 186 c HN 0.949 nan 8.230 nan 0.000 0.524 187 c N 3.241 121.881 118.600 0.066 0.000 2.667 187 c HA 0.595 5.164 4.570 -0.001 0.000 0.323 187 c C -2.509 171.596 174.090 0.025 0.000 1.214 187 c CA -1.029 55.301 56.329 0.002 0.000 1.721 187 c CB 1.522 43.984 42.510 -0.081 0.000 2.275 187 c HN 0.639 nan 8.230 nan 0.000 0.491 188 P HA 0.137 nan 4.420 nan 0.000 0.266 188 P C -0.274 177.042 177.300 0.027 0.000 1.195 188 P CA 0.283 63.391 63.100 0.012 0.000 0.768 188 P CB 0.289 31.989 31.700 0.000 0.000 0.838 189 L N 0.000 121.240 121.223 0.029 0.000 0.000 189 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 189 L CA 0.000 54.861 54.840 0.035 0.000 0.000 189 L CB 0.000 42.076 42.059 0.028 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000