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_B 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 0.000 176.591 176.600 -0.016 0.000 1.382 131 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 131 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 132 A N 1.409 124.219 122.820 -0.016 0.000 2.354 132 A HA 0.696 5.019 4.320 0.005 0.000 0.321 132 A C 0.002 177.569 177.584 -0.028 0.000 1.125 132 A CA -0.589 51.434 52.037 -0.023 0.000 0.799 132 A CB 0.853 19.843 19.000 -0.016 0.000 1.293 132 A HN 0.735 nan 8.150 nan 0.000 0.452 133 c N 0.805 119.376 118.600 -0.048 0.000 2.665 133 c HA 0.401 4.974 4.570 0.005 0.000 0.416 133 c C 0.731 174.818 174.090 -0.005 0.000 1.305 133 c CA 0.272 56.573 56.329 -0.047 0.000 1.903 133 c CB -0.669 41.785 42.510 -0.093 0.000 2.704 133 c HN 0.853 nan 8.230 nan 0.000 0.629 134 K N 1.365 121.770 120.400 0.008 0.000 2.397 134 K HA 0.531 4.855 4.320 0.005 0.000 0.253 134 K C -1.000 175.614 176.600 0.023 0.000 0.932 134 K CA -0.361 55.935 56.287 0.015 0.000 0.795 134 K CB 0.661 33.149 32.500 -0.020 0.000 1.159 134 K HN 0.515 nan 8.250 nan 0.000 0.424 135 F N 5.977 125.875 119.950 -0.086 0.000 2.438 135 F HA 0.462 4.991 4.527 0.003 0.000 0.356 135 F C -1.169 174.504 175.800 -0.212 0.000 1.099 135 F CA -0.172 57.753 58.000 -0.126 0.000 1.185 135 F CB 0.386 39.344 39.000 -0.070 0.000 1.115 135 F HN 0.369 nan 8.300 nan 0.000 0.526 136 L N 5.650 126.134 121.223 -1.231 0.000 2.333 136 L HA 0.624 4.967 4.340 0.005 0.000 0.263 136 L C -1.195 174.803 176.870 -1.454 0.000 1.014 136 L CA -1.060 53.046 54.840 -1.222 0.000 0.820 136 L CB 2.457 43.808 42.059 -1.180 0.000 1.352 136 L HN 0.811 nan 8.230 nan 0.000 0.421 137 H N -0.462 118.092 119.070 -0.861 0.000 3.037 137 H HA 0.655 5.213 4.556 0.004 0.000 0.336 137 H C -1.566 173.659 175.328 -0.171 0.000 1.323 137 H CA -0.900 54.855 56.048 -0.489 0.000 1.159 137 H CB 1.575 31.103 29.762 -0.390 0.000 1.882 137 H HN 0.540 nan 8.280 nan 0.000 0.535 138 Q N 1.215 121.038 119.800 0.038 0.000 2.353 138 Q HA 0.402 4.745 4.340 0.005 0.000 0.275 138 Q C -1.771 174.252 176.000 0.038 0.000 1.029 138 Q CA -0.895 54.952 55.803 0.072 0.000 0.848 138 Q CB 2.571 31.401 28.738 0.154 0.000 1.390 138 Q HN 0.851 nan 8.270 nan 0.000 0.401 139 E N 3.234 123.492 120.200 0.097 0.000 2.331 139 E HA 0.510 4.864 4.350 0.005 0.000 0.275 139 E C -1.320 175.368 176.600 0.147 0.000 0.895 139 E CA -0.938 55.488 56.400 0.042 0.000 0.753 139 E CB 2.064 31.771 29.700 0.012 0.000 1.216 139 E HN 0.673 nan 8.360 nan 0.000 0.434 140 R N 2.328 122.953 120.500 0.208 0.000 2.412 140 R HA 0.314 4.657 4.340 0.005 0.000 0.304 140 R C 0.838 177.235 176.300 0.162 0.000 1.066 140 R CA -0.678 55.544 56.100 0.203 0.000 0.923 140 R CB 1.045 31.506 30.300 0.269 0.000 1.156 140 R HN 0.447 nan 8.270 nan 0.000 0.513 141 M N 1.475 121.141 119.600 0.110 0.000 2.539 141 M HA -0.115 4.369 4.480 0.005 0.000 0.261 141 M C 0.759 177.108 176.300 0.082 0.000 1.069 141 M CA 1.461 56.812 55.300 0.086 0.000 1.081 141 M CB -0.512 32.125 32.600 0.062 0.000 1.412 141 M HN 0.507 nan 8.290 nan 0.000 0.482 142 D N -1.175 119.277 120.400 0.087 0.000 2.433 142 D HA 0.120 4.763 4.640 0.005 0.000 0.211 142 D C 0.332 176.676 176.300 0.073 0.000 1.114 142 D CA 0.007 54.048 54.000 0.068 0.000 0.837 142 D CB 0.338 41.169 40.800 0.052 0.000 0.984 142 D HN 0.130 nan 8.370 nan 0.000 0.505 143 V N 0.549 120.530 119.914 0.112 0.000 2.513 143 V HA 0.429 4.552 4.120 0.005 0.000 0.299 143 V C -1.079 175.113 176.094 0.162 0.000 1.035 143 V CA -0.928 61.436 62.300 0.108 0.000 0.889 143 V CB 1.969 33.855 31.823 0.105 0.000 0.988 143 V HN 0.387 nan 8.190 nan 0.000 0.440 144 c N 7.223 125.889 118.600 0.110 0.000 2.362 144 c HA 0.619 5.193 4.570 0.005 0.000 0.309 144 c C -0.195 173.962 174.090 0.112 0.000 1.110 144 c CA -0.573 55.842 56.329 0.144 0.000 1.485 144 c CB -0.532 42.023 42.510 0.075 0.000 1.949 144 c HN 0.953 nan 8.230 nan 0.000 0.419 145 E N 1.912 122.239 120.200 0.212 0.000 2.239 145 E HA 0.418 4.771 4.350 0.005 0.000 0.261 145 E C 0.328 177.043 176.600 0.192 0.000 1.016 145 E CA 0.078 56.477 56.400 -0.001 0.000 0.882 145 E CB 2.050 31.451 29.700 -0.498 0.000 1.190 145 E HN 0.786 nan 8.360 nan 0.000 0.415 146 T N -1.570 113.041 114.554 0.095 0.000 2.868 146 T HA 0.023 4.376 4.350 0.005 0.000 0.292 146 T C 1.293 176.245 174.700 0.420 0.000 1.028 146 T CA -0.311 61.935 62.100 0.243 0.000 1.059 146 T CB 0.775 69.732 68.868 0.148 0.000 0.991 146 T HN 0.483 nan 8.240 nan 0.000 0.531 147 H N 0.869 120.202 119.070 0.437 0.000 2.352 147 H HA -0.100 4.457 4.556 0.002 0.000 0.299 147 H C 1.854 177.321 175.328 0.233 0.000 1.097 147 H CA 2.108 58.402 56.048 0.410 0.000 1.311 147 H CB -0.091 29.887 29.762 0.359 0.000 1.377 147 H HN 0.577 nan 8.280 nan 0.000 0.504 148 L N 0.694 122.100 121.223 0.305 0.000 2.017 148 L HA -0.170 4.174 4.340 0.005 0.000 0.208 148 L C 2.668 179.571 176.870 0.055 0.000 1.073 148 L CA 2.461 57.398 54.840 0.162 0.000 0.745 148 L CB -1.082 41.042 42.059 0.108 0.000 0.894 148 L HN 0.329 nan 8.230 nan 0.000 0.432 149 H N -1.628 117.401 119.070 -0.068 0.000 2.289 149 H HA -0.266 4.295 4.556 0.007 0.000 0.296 149 H C 1.889 177.068 175.328 -0.249 0.000 1.091 149 H CA 2.628 58.540 56.048 -0.226 0.000 1.274 149 H CB -0.654 28.863 29.762 -0.408 0.000 1.364 149 H HN 0.500 nan 8.280 nan 0.000 0.490 150 W N -0.258 120.963 121.300 -0.132 0.000 2.374 150 W HA -0.161 4.491 4.660 -0.013 0.000 0.288 150 W C 2.865 179.130 176.519 -0.422 0.000 1.218 150 W CA 0.994 58.181 57.345 -0.263 0.000 1.245 150 W CB -0.249 29.117 29.460 -0.156 0.000 1.126 150 W HN 0.396 nan 8.180 nan 0.000 0.545 151 H N -0.110 118.784 119.070 -0.294 0.000 2.389 151 H HA -0.106 4.452 4.556 0.003 0.000 0.299 151 H C 1.775 176.854 175.328 -0.416 0.000 1.081 151 H CA 2.013 57.769 56.048 -0.486 0.000 1.345 151 H CB -0.186 29.302 29.762 -0.457 0.000 1.393 151 H HN -0.026 nan 8.280 nan 0.000 0.520 152 T N 0.576 115.001 114.554 -0.214 0.000 2.777 152 T HA -0.085 4.268 4.350 0.005 0.000 0.266 152 T C 2.366 176.863 174.700 -0.339 0.000 1.040 152 T CA 1.190 63.152 62.100 -0.230 0.000 1.141 152 T CB -0.404 68.354 68.868 -0.183 0.000 0.868 152 T HN 0.106 nan 8.240 nan 0.000 0.444 153 V N 1.787 121.454 119.914 -0.411 0.000 2.287 153 V HA -0.215 3.908 4.120 0.005 0.000 0.248 153 V C 2.893 178.724 176.094 -0.440 0.000 1.053 153 V CA 1.862 63.953 62.300 -0.349 0.000 1.027 153 V CB -1.209 30.459 31.823 -0.259 0.000 0.646 153 V HN 0.544 nan 8.190 nan 0.000 0.447 154 A N -0.399 121.978 122.820 -0.738 0.000 1.902 154 A HA -0.267 4.057 4.320 0.005 0.000 0.217 154 A C 2.358 179.450 177.584 -0.820 0.000 1.181 154 A CA 2.190 53.380 52.037 -1.412 0.000 0.623 154 A CB -0.507 17.487 19.000 -1.676 0.000 0.818 154 A HN 0.534 nan 8.150 nan 0.000 0.443 155 K N -0.106 119.909 120.400 -0.641 0.000 2.057 155 K HA -0.187 4.137 4.320 0.005 0.000 0.207 155 K C 1.838 178.302 176.600 -0.228 0.000 1.049 155 K CA 1.736 57.785 56.287 -0.396 0.000 0.931 155 K CB -0.194 32.107 32.500 -0.331 0.000 0.714 155 K HN 0.639 nan 8.250 nan 0.000 0.440 156 E N -0.356 119.715 120.200 -0.214 0.000 2.152 156 E HA -0.099 4.255 4.350 0.005 0.000 0.192 156 E C 1.904 178.452 176.600 -0.086 0.000 0.983 156 E CA 1.358 57.683 56.400 -0.126 0.000 0.818 156 E CB 0.019 29.649 29.700 -0.117 0.000 0.758 156 E HN 0.356 nan 8.360 nan 0.000 0.467 157 T N 0.905 115.402 114.554 -0.096 0.000 2.684 157 T HA -0.192 4.162 4.350 0.005 0.000 0.267 157 T C 2.166 176.887 174.700 0.035 0.000 1.036 157 T CA 1.242 63.346 62.100 0.008 0.000 1.148 157 T CB -0.465 68.484 68.868 0.135 0.000 0.863 157 T HN 0.300 nan 8.240 nan 0.000 0.436 158 c N 1.193 119.809 118.600 0.027 0.000 2.429 158 c HA -0.019 4.555 4.570 0.005 0.000 0.277 158 c C 3.264 177.361 174.090 0.012 0.000 1.262 158 c CA 0.592 56.948 56.329 0.044 0.000 1.733 158 c CB -1.269 41.270 42.510 0.047 0.000 2.010 158 c HN 0.514 nan 8.230 nan 0.000 0.483 159 S N 0.342 116.033 115.700 -0.016 0.000 2.370 159 S HA -0.192 4.281 4.470 0.005 0.000 0.226 159 S C 1.745 176.340 174.600 -0.008 0.000 1.033 159 S CA 1.392 59.583 58.200 -0.014 0.000 1.011 159 S CB -0.367 62.816 63.200 -0.028 0.000 0.852 159 S HN 0.670 nan 8.310 nan 0.000 0.457 160 E N 0.641 120.835 120.200 -0.010 0.000 2.160 160 E HA -0.140 4.214 4.350 0.005 0.000 0.195 160 E C 1.413 178.013 176.600 0.000 0.000 0.991 160 E CA 0.924 57.320 56.400 -0.006 0.000 0.810 160 E CB -0.037 29.659 29.700 -0.006 0.000 0.742 160 E HN 0.386 nan 8.360 nan 0.000 0.466 161 K N 0.715 121.119 120.400 0.006 0.000 2.437 161 K HA 0.041 4.364 4.320 0.005 0.000 0.198 161 K C 0.056 176.660 176.600 0.007 0.000 1.024 161 K CA 0.444 56.736 56.287 0.008 0.000 1.148 161 K CB 0.369 32.877 32.500 0.014 0.000 0.860 161 K HN 0.062 nan 8.250 nan 0.000 0.515 162 S N 0.240 115.943 115.700 0.005 0.000 3.405 162 S HA -0.207 4.266 4.470 0.005 0.000 0.373 162 S C -0.010 174.597 174.600 0.011 0.000 0.939 162 S CA 0.811 59.015 58.200 0.006 0.000 1.295 162 S CB -2.432 60.770 63.200 0.004 0.000 0.919 162 S HN 0.485 nan 8.310 nan 0.000 0.535 163 T N -1.567 112.997 114.554 0.017 0.000 2.831 163 T HA 0.662 5.015 4.350 0.005 0.000 0.287 163 T C -0.506 174.214 174.700 0.034 0.000 1.070 163 T CA -0.998 61.116 62.100 0.024 0.000 1.010 163 T CB 1.048 69.933 68.868 0.028 0.000 1.264 163 T HN 0.478 nan 8.240 nan 0.000 0.532 164 N N -0.226 118.505 118.700 0.051 0.000 2.492 164 N HA 0.523 5.266 4.740 0.005 0.000 0.289 164 N C -1.150 174.423 175.510 0.105 0.000 1.133 164 N CA -0.865 52.228 53.050 0.072 0.000 0.961 164 N CB 1.144 39.687 38.487 0.094 0.000 1.186 164 N HN 0.486 nan 8.380 nan 0.000 0.493 165 L N 2.470 123.750 121.223 0.094 0.000 2.385 165 L HA 0.130 4.473 4.340 0.005 0.000 0.281 165 L C 0.696 177.694 176.870 0.213 0.000 1.106 165 L CA 0.547 55.462 54.840 0.125 0.000 0.856 165 L CB -0.084 41.973 42.059 -0.003 0.000 1.186 165 L HN 0.646 nan 8.230 nan 0.000 0.453 166 H N 2.647 121.798 119.070 0.134 0.000 2.361 166 H HA 0.319 4.878 4.556 0.005 0.000 0.308 166 H C -0.304 175.098 175.328 0.123 0.000 1.053 166 H CA 0.985 57.101 56.048 0.114 0.000 1.377 166 H CB 0.660 30.479 29.762 0.096 0.000 1.434 166 H HN 0.651 nan 8.280 nan 0.000 0.548 167 D N -1.064 119.476 120.400 0.233 0.000 2.645 167 D HA 0.215 4.858 4.640 0.005 0.000 0.228 167 D C -1.234 175.218 176.300 0.254 0.000 1.148 167 D CA -0.413 53.653 54.000 0.110 0.000 0.860 167 D CB 2.584 43.440 40.800 0.094 0.000 1.548 167 D HN 0.314 nan 8.370 nan 0.000 0.460 168 Y N -2.062 118.303 120.300 0.108 0.000 2.609 168 Y HA 0.713 5.264 4.550 0.002 0.000 0.336 168 Y C -0.776 175.162 175.900 0.064 0.000 1.129 168 Y CA -1.144 57.021 58.100 0.109 0.000 1.040 168 Y CB 1.721 40.179 38.460 -0.002 0.000 1.310 168 Y HN 0.414 nan 8.280 nan 0.000 0.460 169 G N 2.035 110.944 108.800 0.182 0.000 2.746 169 G HA2 0.563 4.527 3.960 0.005 0.000 0.297 169 G HA3 0.563 4.527 3.960 0.005 0.000 0.297 169 G C -1.895 172.981 174.900 -0.039 0.000 1.426 169 G CA -1.205 43.925 45.100 0.049 0.000 0.989 169 G HN 0.492 nan 8.290 nan 0.000 0.520 170 M N 0.771 120.228 119.600 -0.238 0.000 2.288 170 M HA 0.564 5.047 4.480 0.005 0.000 0.334 170 M C -0.014 176.103 176.300 -0.305 0.000 1.150 170 M CA -0.405 54.567 55.300 -0.547 0.000 1.118 170 M CB 1.371 33.091 32.600 -1.466 0.000 1.501 170 M HN 0.289 nan 8.290 nan 0.000 0.462 171 L N 2.772 123.860 121.223 -0.225 0.000 2.346 171 L HA 0.539 4.882 4.340 0.005 0.000 0.274 171 L C -0.430 176.523 176.870 0.139 0.000 1.007 171 L CA -1.036 53.784 54.840 -0.033 0.000 0.818 171 L CB 1.201 43.189 42.059 -0.118 0.000 1.284 171 L HN 0.561 nan 8.230 nan 0.000 0.424 172 L N 3.031 124.344 121.223 0.149 0.000 3.671 172 L HA -0.139 4.204 4.340 0.005 0.000 0.609 172 L C -2.147 174.810 176.870 0.145 0.000 1.251 172 L CA -0.657 54.257 54.840 0.122 0.000 0.934 172 L CB -1.319 40.780 42.059 0.067 0.000 1.496 172 L HN 0.451 nan 8.230 nan 0.000 0.854 173 P HA -0.019 nan 4.420 nan 0.000 0.264 173 P C 0.610 177.840 177.300 -0.117 0.000 1.183 173 P CA 0.150 63.156 63.100 -0.157 0.000 0.763 173 P CB 0.817 32.429 31.700 -0.148 0.000 0.807 174 c N 1.534 120.033 118.600 -0.168 0.000 3.386 174 c HA 0.760 5.333 4.570 0.005 0.000 0.279 174 c C 0.743 174.777 174.090 -0.094 0.000 1.508 174 c CA -0.010 56.274 56.329 -0.074 0.000 1.801 174 c CB -0.194 42.312 42.510 -0.007 0.000 2.798 174 c HN 0.705 nan 8.230 nan 0.000 0.605 175 G N 0.586 109.285 108.800 -0.169 0.000 2.325 175 G HA2 0.422 4.385 3.960 0.005 0.000 0.295 175 G HA3 0.422 4.385 3.960 0.005 0.000 0.295 175 G C -1.480 173.320 174.900 -0.166 0.000 1.274 175 G CA -0.919 44.106 45.100 -0.126 0.000 0.857 175 G HN 0.211 nan 8.290 nan 0.000 0.499 176 I N 1.493 122.008 120.570 -0.091 0.000 2.574 176 I HA 0.136 4.310 4.170 0.005 0.000 0.291 176 I C 0.736 176.822 176.117 -0.052 0.000 1.131 176 I CA 0.915 62.179 61.300 -0.060 0.000 1.352 176 I CB 0.311 38.299 38.000 -0.019 0.000 1.431 176 I HN 0.673 nan 8.210 nan 0.000 0.543 177 D N 3.967 124.321 120.400 -0.076 0.000 2.837 177 D HA -0.205 4.438 4.640 0.005 0.000 0.230 177 D C -0.306 176.036 176.300 0.069 0.000 1.152 177 D CA 1.232 55.303 54.000 0.118 0.000 0.736 177 D CB -0.403 40.517 40.800 0.199 0.000 1.084 177 D HN 0.517 nan 8.370 nan 0.000 0.429 178 K N -0.198 119.949 120.400 -0.422 0.000 2.316 178 K HA 0.684 5.007 4.320 0.005 0.000 0.251 178 K C -0.538 175.717 176.600 -0.576 0.000 0.934 178 K CA -0.670 55.496 56.287 -0.202 0.000 0.802 178 K CB 1.350 33.811 32.500 -0.064 0.000 1.171 178 K HN -0.061 nan 8.250 nan 0.000 0.426 179 F N -0.207 119.938 119.950 0.326 0.000 2.643 179 F HA 0.430 4.977 4.527 0.033 0.000 0.314 179 F C 0.945 176.973 175.800 0.380 0.000 1.096 179 F CA -1.003 57.149 58.000 0.253 0.000 0.953 179 F CB 1.619 40.676 39.000 0.094 0.000 1.345 179 F HN 0.305 nan 8.300 nan 0.000 0.468 180 R N 0.197 120.888 120.500 0.318 0.000 2.334 180 R HA 0.503 4.846 4.340 0.005 0.000 0.216 180 R C 0.117 176.377 176.300 -0.066 0.000 0.905 180 R CA 0.051 56.308 56.100 0.262 0.000 1.064 180 R CB 0.536 30.927 30.300 0.151 0.000 1.046 180 R HN 0.846 nan 8.270 nan 0.000 0.508 181 G N -0.870 107.478 108.800 -0.753 0.000 2.430 181 G HA2 0.360 4.323 3.960 0.005 0.000 0.300 181 G HA3 0.360 4.323 3.960 0.005 0.000 0.300 181 G C -2.031 172.044 174.900 -1.376 0.000 1.330 181 G CA -0.416 43.838 45.100 -1.409 0.000 0.813 181 G HN -0.047 nan 8.290 nan 0.000 0.487 182 V N -0.014 119.425 119.914 -0.793 0.000 2.969 182 V HA 0.788 4.911 4.120 0.005 0.000 0.304 182 V C -1.574 174.528 176.094 0.014 0.000 1.192 182 V CA -0.519 61.584 62.300 -0.328 0.000 0.962 182 V CB 1.899 33.632 31.823 -0.149 0.000 1.045 182 V HN 1.173 nan 8.190 nan 0.000 0.428 183 E N 5.694 125.961 120.200 0.111 0.000 2.293 183 E HA 0.653 5.006 4.350 0.005 0.000 0.270 183 E C -1.945 174.799 176.600 0.241 0.000 0.879 183 E CA -0.362 56.080 56.400 0.071 0.000 0.756 183 E CB 2.374 32.142 29.700 0.114 0.000 1.208 183 E HN 0.758 nan 8.360 nan 0.000 0.428 184 F N -0.404 119.445 119.950 -0.167 0.000 2.741 184 F HA 0.671 5.200 4.527 0.002 0.000 0.313 184 F C -1.797 173.987 175.800 -0.026 0.000 1.153 184 F CA -1.159 56.830 58.000 -0.018 0.000 0.931 184 F CB 0.930 39.931 39.000 0.002 0.000 1.335 184 F HN 0.095 nan 8.300 nan 0.000 0.460 185 V N 1.046 121.120 119.914 0.268 0.000 2.531 185 V HA 0.490 4.613 4.120 0.005 0.000 0.301 185 V C -0.760 175.480 176.094 0.244 0.000 1.034 185 V CA -0.739 61.674 62.300 0.190 0.000 0.865 185 V CB 1.542 33.512 31.823 0.246 0.000 0.995 185 V HN 1.066 nan 8.190 nan 0.000 0.424 186 c N 4.119 122.808 118.600 0.149 0.000 2.341 186 c HA 0.712 5.285 4.570 0.005 0.000 0.338 186 c C 0.421 174.536 174.090 0.041 0.000 1.257 186 c CA -0.616 55.791 56.329 0.129 0.000 1.883 186 c CB 0.154 42.729 42.510 0.108 0.000 2.334 186 c HN 0.940 nan 8.230 nan 0.000 0.524 187 c N 3.517 122.127 118.600 0.016 0.000 2.614 187 c HA 0.582 5.155 4.570 0.005 0.000 0.320 187 c C -2.477 171.599 174.090 -0.023 0.000 1.200 187 c CA -1.043 55.244 56.329 -0.071 0.000 1.700 187 c CB 1.486 43.843 42.510 -0.255 0.000 2.275 187 c HN 0.643 nan 8.230 nan 0.000 0.492 188 P HA 0.116 nan 4.420 nan 0.000 0.266 188 P C -0.313 176.988 177.300 0.002 0.000 1.193 188 P CA 0.322 63.416 63.100 -0.011 0.000 0.770 188 P CB 0.310 32.000 31.700 -0.017 0.000 0.836 189 L N 0.000 121.230 121.223 0.011 0.000 0.000 189 L HA 0.000 4.343 4.340 0.005 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