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_F 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 -0.014 0.000 1.382 131 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 131 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 132 A N 0.643 123.453 122.820 -0.016 0.000 2.171 132 A HA -0.081 4.237 4.320 -0.003 0.000 0.261 132 A C -0.589 176.981 177.584 -0.024 0.000 1.376 132 A CA 0.632 52.660 52.037 -0.015 0.000 0.712 132 A CB -2.571 16.424 19.000 -0.010 0.000 1.171 132 A HN 0.647 nan 8.150 nan 0.000 0.312 133 c N 1.980 120.562 118.600 -0.031 0.000 2.399 133 c HA 0.708 5.277 4.570 -0.003 0.000 0.348 133 c C 0.913 175.000 174.090 -0.005 0.000 1.183 133 c CA -0.785 55.518 56.329 -0.045 0.000 2.023 133 c CB 1.561 44.012 42.510 -0.100 0.000 2.361 133 c HN 0.811 nan 8.230 nan 0.000 0.521 134 K N 0.726 121.123 120.400 -0.006 0.000 2.143 134 K HA 0.474 4.792 4.320 -0.003 0.000 0.272 134 K C -1.060 175.548 176.600 0.013 0.000 1.001 134 K CA -0.052 56.240 56.287 0.009 0.000 0.915 134 K CB 0.910 33.402 32.500 -0.014 0.000 1.047 134 K HN 0.561 nan 8.250 nan 0.000 0.458 135 F N 3.945 123.826 119.950 -0.116 0.000 2.402 135 F HA 0.371 4.897 4.527 -0.002 0.000 0.355 135 F C -1.395 174.258 175.800 -0.245 0.000 1.123 135 F CA -0.950 56.954 58.000 -0.161 0.000 1.021 135 F CB 0.571 39.509 39.000 -0.102 0.000 1.160 135 F HN 0.231 nan 8.300 nan 0.000 0.451 136 L N 5.825 126.549 121.223 -0.831 0.000 2.346 136 L HA 0.403 4.742 4.340 -0.003 0.000 0.276 136 L C -1.108 175.338 176.870 -0.708 0.000 1.006 136 L CA -0.743 53.657 54.840 -0.734 0.000 0.817 136 L CB 1.777 43.209 42.059 -1.046 0.000 1.272 136 L HN 0.588 nan 8.230 nan 0.000 0.421 137 H N 2.338 121.227 119.070 -0.301 0.000 2.762 137 H HA 0.472 5.027 4.556 -0.002 0.000 0.310 137 H C -1.157 174.132 175.328 -0.066 0.000 1.004 137 H CA -0.266 55.706 56.048 -0.126 0.000 1.267 137 H CB 1.092 30.887 29.762 0.055 0.000 1.437 137 H HN 0.603 nan 8.280 nan 0.000 0.498 138 Q N 4.838 124.483 119.800 -0.257 0.000 2.320 138 Q HA 0.291 4.630 4.340 -0.003 0.000 0.268 138 Q C -1.383 174.495 176.000 -0.205 0.000 1.023 138 Q CA -0.667 55.090 55.803 -0.077 0.000 0.744 138 Q CB 1.011 29.837 28.738 0.146 0.000 1.246 138 Q HN 0.853 nan 8.270 nan 0.000 0.462 139 E N 3.182 123.310 120.200 -0.119 0.000 2.413 139 E HA 0.626 4.975 4.350 -0.003 0.000 0.277 139 E C -1.247 175.380 176.600 0.045 0.000 0.958 139 E CA -1.139 55.180 56.400 -0.135 0.000 0.779 139 E CB 2.011 31.584 29.700 -0.212 0.000 1.278 139 E HN 0.424 nan 8.360 nan 0.000 0.456 140 R N 1.452 122.013 120.500 0.102 0.000 2.531 140 R HA 0.252 4.590 4.340 -0.003 0.000 0.293 140 R C 0.679 177.049 176.300 0.118 0.000 1.124 140 R CA -0.641 55.538 56.100 0.130 0.000 0.945 140 R CB 1.232 31.640 30.300 0.180 0.000 1.195 140 R HN 0.564 nan 8.270 nan 0.000 0.433 141 M N 1.598 121.247 119.600 0.082 0.000 2.435 141 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 141 M C 1.086 177.430 176.300 0.074 0.000 1.065 141 M CA 1.547 56.890 55.300 0.071 0.000 1.076 141 M CB -0.594 32.039 32.600 0.055 0.000 1.403 141 M HN 0.586 nan 8.290 nan 0.000 0.454 142 D N -0.715 119.732 120.400 0.080 0.000 2.349 142 D HA 0.048 4.686 4.640 -0.003 0.000 0.215 142 D C 0.810 177.154 176.300 0.074 0.000 1.016 142 D CA 0.200 54.240 54.000 0.066 0.000 0.870 142 D CB 0.221 41.055 40.800 0.057 0.000 0.917 142 D HN 0.237 nan 8.370 nan 0.000 0.524 143 V N -0.453 119.529 119.914 0.114 0.000 3.046 143 V HA 0.568 4.686 4.120 -0.003 0.000 0.316 143 V C -1.522 174.673 176.094 0.168 0.000 1.104 143 V CA -0.861 61.514 62.300 0.125 0.000 1.006 143 V CB 2.368 34.289 31.823 0.163 0.000 1.058 143 V HN 0.381 nan 8.190 nan 0.000 0.440 144 c N 4.808 123.487 118.600 0.133 0.000 2.727 144 c HA 0.734 5.303 4.570 -0.003 0.000 0.369 144 c C -1.055 173.094 174.090 0.099 0.000 1.067 144 c CA -0.377 56.048 56.329 0.161 0.000 1.273 144 c CB 0.261 42.817 42.510 0.078 0.000 1.778 144 c HN 0.986 nan 8.230 nan 0.000 0.467 145 E N 2.255 122.586 120.200 0.219 0.000 2.392 145 E HA 0.483 4.831 4.350 -0.003 0.000 0.269 145 E C -0.096 176.626 176.600 0.203 0.000 0.924 145 E CA -0.294 56.088 56.400 -0.030 0.000 0.784 145 E CB 1.897 31.220 29.700 -0.629 0.000 1.292 145 E HN 0.784 nan 8.360 nan 0.000 0.447 146 T N -2.233 112.385 114.554 0.107 0.000 2.802 146 T HA 0.000 4.349 4.350 -0.003 0.000 0.305 146 T C 1.193 176.177 174.700 0.472 0.000 1.053 146 T CA 0.068 62.326 62.100 0.262 0.000 1.058 146 T CB 0.595 69.559 68.868 0.160 0.000 0.988 146 T HN 0.655 nan 8.240 nan 0.000 0.539 147 H N 0.755 120.117 119.070 0.487 0.000 2.353 147 H HA -0.093 4.461 4.556 -0.003 0.000 0.298 147 H C 1.857 177.352 175.328 0.277 0.000 1.103 147 H CA 2.147 58.466 56.048 0.452 0.000 1.293 147 H CB -0.275 29.710 29.762 0.370 0.000 1.372 147 H HN 0.479 nan 8.280 nan 0.000 0.501 148 L N -0.087 121.301 121.223 0.274 0.000 2.046 148 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 148 L C 2.408 179.295 176.870 0.029 0.000 1.077 148 L CA 2.394 57.318 54.840 0.141 0.000 0.747 148 L CB -1.065 41.071 42.059 0.128 0.000 0.896 148 L HN 0.482 nan 8.230 nan 0.000 0.432 149 H N -1.626 117.392 119.070 -0.087 0.000 2.289 149 H HA -0.270 4.284 4.556 -0.003 0.000 0.296 149 H C 1.851 176.996 175.328 -0.306 0.000 1.091 149 H CA 2.653 58.547 56.048 -0.257 0.000 1.274 149 H CB -0.625 28.878 29.762 -0.430 0.000 1.364 149 H HN 0.492 nan 8.280 nan 0.000 0.490 150 W N -0.256 120.964 121.300 -0.133 0.000 2.402 150 W HA -0.121 4.538 4.660 -0.002 0.000 0.286 150 W C 2.854 179.106 176.519 -0.445 0.000 1.221 150 W CA 0.978 58.160 57.345 -0.271 0.000 1.257 150 W CB -0.227 29.156 29.460 -0.129 0.000 1.120 150 W HN 0.400 nan 8.180 nan 0.000 0.551 151 H N -0.167 118.700 119.070 -0.338 0.000 2.389 151 H HA -0.110 4.444 4.556 -0.003 0.000 0.299 151 H C 1.699 176.750 175.328 -0.462 0.000 1.081 151 H CA 1.955 57.681 56.048 -0.537 0.000 1.345 151 H CB -0.087 29.355 29.762 -0.533 0.000 1.393 151 H HN -0.024 nan 8.280 nan 0.000 0.520 152 T N 0.584 114.929 114.554 -0.349 0.000 2.746 152 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 152 T C 2.343 176.776 174.700 -0.444 0.000 1.039 152 T CA 1.197 63.088 62.100 -0.348 0.000 1.142 152 T CB -0.445 68.261 68.868 -0.270 0.000 0.866 152 T HN 0.106 nan 8.240 nan 0.000 0.444 153 V N 1.707 121.320 119.914 -0.502 0.000 2.287 153 V HA -0.232 3.887 4.120 -0.003 0.000 0.248 153 V C 2.875 178.634 176.094 -0.558 0.000 1.053 153 V CA 1.935 63.973 62.300 -0.437 0.000 1.027 153 V CB -1.206 30.429 31.823 -0.313 0.000 0.646 153 V HN 0.555 nan 8.190 nan 0.000 0.447 154 A N -0.467 121.827 122.820 -0.877 0.000 1.858 154 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 154 A C 2.350 179.390 177.584 -0.907 0.000 1.190 154 A CA 2.219 53.317 52.037 -1.565 0.000 0.617 154 A CB -0.561 17.468 19.000 -1.618 0.000 0.827 154 A HN 0.523 nan 8.150 nan 0.000 0.443 155 K N -0.622 119.321 120.400 -0.762 0.000 2.032 155 K HA -0.207 4.112 4.320 -0.003 0.000 0.209 155 K C 1.828 178.250 176.600 -0.296 0.000 1.048 155 K CA 1.728 57.717 56.287 -0.495 0.000 0.927 155 K CB -0.143 32.049 32.500 -0.513 0.000 0.712 155 K HN 0.387 nan 8.250 nan 0.000 0.441 156 E N 0.026 120.055 120.200 -0.285 0.000 2.152 156 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 156 E C 2.045 178.573 176.600 -0.120 0.000 0.983 156 E CA 1.178 57.474 56.400 -0.173 0.000 0.818 156 E CB -0.327 29.275 29.700 -0.165 0.000 0.758 156 E HN 0.373 nan 8.360 nan 0.000 0.467 157 T N 0.913 115.385 114.554 -0.137 0.000 2.708 157 T HA -0.152 4.197 4.350 -0.003 0.000 0.266 157 T C 2.135 176.854 174.700 0.032 0.000 1.037 157 T CA 1.324 63.418 62.100 -0.010 0.000 1.146 157 T CB -0.403 68.534 68.868 0.115 0.000 0.865 157 T HN 0.245 nan 8.240 nan 0.000 0.435 158 c N 1.292 119.901 118.600 0.015 0.000 2.429 158 c HA -0.039 4.529 4.570 -0.003 0.000 0.277 158 c C 3.216 177.312 174.090 0.010 0.000 1.262 158 c CA 0.716 57.071 56.329 0.044 0.000 1.733 158 c CB -1.232 41.303 42.510 0.041 0.000 2.010 158 c HN 0.520 nan 8.230 nan 0.000 0.483 159 S N 0.522 116.207 115.700 -0.024 0.000 2.368 159 S HA -0.187 4.281 4.470 -0.003 0.000 0.225 159 S C 1.639 176.232 174.600 -0.011 0.000 1.030 159 S CA 1.303 59.491 58.200 -0.020 0.000 0.999 159 S CB -0.422 62.754 63.200 -0.040 0.000 0.844 159 S HN 0.680 nan 8.310 nan 0.000 0.459 160 E N 0.505 120.697 120.200 -0.014 0.000 2.219 160 E HA -0.161 4.187 4.350 -0.003 0.000 0.198 160 E C 1.144 177.747 176.600 0.005 0.000 0.998 160 E CA 0.947 57.344 56.400 -0.005 0.000 0.818 160 E CB 0.024 29.723 29.700 -0.002 0.000 0.741 160 E HN 0.117 nan 8.360 nan 0.000 0.477 161 K N -0.394 120.013 120.400 0.012 0.000 2.397 161 K HA 0.192 4.510 4.320 -0.003 0.000 0.202 161 K C -0.057 176.550 176.600 0.013 0.000 1.022 161 K CA 0.001 56.297 56.287 0.015 0.000 1.141 161 K CB 0.675 33.189 32.500 0.022 0.000 0.857 161 K HN -0.124 nan 8.250 nan 0.000 0.514 162 S N 0.217 115.923 115.700 0.010 0.000 3.587 162 S HA -0.179 4.289 4.470 -0.003 0.000 0.337 162 S C 0.366 174.977 174.600 0.018 0.000 1.119 162 S CA 1.244 59.450 58.200 0.011 0.000 0.976 162 S CB -2.043 61.163 63.200 0.009 0.000 0.922 162 S HN 0.637 nan 8.310 nan 0.000 0.503 163 T N -0.956 113.612 114.554 0.024 0.000 2.919 163 T HA 0.652 5.000 4.350 -0.003 0.000 0.282 163 T C -0.521 174.209 174.700 0.050 0.000 1.020 163 T CA -0.985 61.136 62.100 0.035 0.000 0.994 163 T CB 1.248 70.136 68.868 0.033 0.000 1.180 163 T HN 0.147 nan 8.240 nan 0.000 0.566 164 N N 0.493 119.245 118.700 0.087 0.000 2.321 164 N HA 0.390 5.128 4.740 -0.003 0.000 0.299 164 N C -1.300 174.335 175.510 0.209 0.000 1.048 164 N CA -0.612 52.513 53.050 0.126 0.000 0.836 164 N CB 2.362 40.943 38.487 0.157 0.000 1.269 164 N HN 0.593 nan 8.380 nan 0.000 0.486 165 L N 3.314 124.622 121.223 0.142 0.000 2.418 165 L HA 0.141 4.479 4.340 -0.003 0.000 0.274 165 L C 0.782 177.821 176.870 0.282 0.000 1.135 165 L CA 0.622 55.558 54.840 0.161 0.000 0.870 165 L CB -0.174 41.868 42.059 -0.028 0.000 1.154 165 L HN 0.582 nan 8.230 nan 0.000 0.462 166 H N 1.815 120.959 119.070 0.124 0.000 3.897 166 H HA 0.189 4.743 4.556 -0.003 0.000 0.199 166 H C -0.525 174.927 175.328 0.206 0.000 1.454 166 H CA -0.468 55.662 56.048 0.137 0.000 1.734 166 H CB 0.324 30.147 29.762 0.102 0.000 1.492 166 H HN 0.573 nan 8.280 nan 0.000 0.527 167 D N -0.148 120.439 120.400 0.312 0.000 2.344 167 D HA 0.141 4.779 4.640 -0.003 0.000 0.244 167 D C -1.012 175.444 176.300 0.260 0.000 1.134 167 D CA 0.095 54.203 54.000 0.180 0.000 0.930 167 D CB 0.416 41.277 40.800 0.102 0.000 1.175 167 D HN 0.271 nan 8.370 nan 0.000 0.437 168 Y N -1.289 119.066 120.300 0.091 0.000 2.624 168 Y HA 0.701 5.250 4.550 -0.003 0.000 0.334 168 Y C -0.623 175.299 175.900 0.036 0.000 1.155 168 Y CA -1.379 56.764 58.100 0.071 0.000 1.046 168 Y CB 1.155 39.645 38.460 0.050 0.000 1.316 168 Y HN 0.420 nan 8.280 nan 0.000 0.457 169 G N 2.386 111.246 108.800 0.099 0.000 2.733 169 G HA2 0.553 4.511 3.960 -0.003 0.000 0.297 169 G HA3 0.553 4.511 3.960 -0.003 0.000 0.297 169 G C -1.573 173.280 174.900 -0.079 0.000 1.422 169 G CA -1.320 43.766 45.100 -0.022 0.000 0.942 169 G HN 0.478 nan 8.290 nan 0.000 0.510 170 M N 1.185 120.645 119.600 -0.234 0.000 2.235 170 M HA 0.428 4.906 4.480 -0.003 0.000 0.351 170 M C -0.338 175.781 176.300 -0.302 0.000 1.178 170 M CA -0.289 54.694 55.300 -0.529 0.000 1.143 170 M CB 0.916 32.662 32.600 -1.422 0.000 1.530 170 M HN 0.251 nan 8.290 nan 0.000 0.461 171 L N 3.366 124.423 121.223 -0.277 0.000 2.341 171 L HA 0.541 4.879 4.340 -0.003 0.000 0.278 171 L C -0.174 176.721 176.870 0.040 0.000 1.005 171 L CA -0.852 53.926 54.840 -0.104 0.000 0.818 171 L CB 1.407 43.341 42.059 -0.208 0.000 1.259 171 L HN 0.605 nan 8.230 nan 0.000 0.418 172 L N 3.344 124.640 121.223 0.121 0.000 3.272 172 L HA -0.108 4.230 4.340 -0.003 0.000 0.701 172 L C -2.296 174.675 176.870 0.169 0.000 1.155 172 L CA -0.697 54.215 54.840 0.119 0.000 1.249 172 L CB -1.124 40.969 42.059 0.056 0.000 1.796 172 L HN 0.450 nan 8.230 nan 0.000 0.896 173 P HA 0.062 nan 4.420 nan 0.000 0.267 173 P C 0.581 177.831 177.300 -0.084 0.000 1.205 173 P CA -0.030 63.022 63.100 -0.079 0.000 0.765 173 P CB 1.017 32.686 31.700 -0.052 0.000 0.828 174 c N 1.524 120.038 118.600 -0.144 0.000 3.657 174 c HA 0.749 5.317 4.570 -0.003 0.000 0.291 174 c C 0.671 174.713 174.090 -0.080 0.000 1.572 174 c CA 0.005 56.298 56.329 -0.060 0.000 1.818 174 c CB -0.045 42.467 42.510 0.004 0.000 2.903 174 c HN 0.656 nan 8.230 nan 0.000 0.632 175 G N 0.587 109.298 108.800 -0.148 0.000 2.428 175 G HA2 0.472 4.430 3.960 -0.003 0.000 0.304 175 G HA3 0.472 4.430 3.960 -0.003 0.000 0.304 175 G C -1.469 173.340 174.900 -0.151 0.000 1.303 175 G CA -0.874 44.157 45.100 -0.114 0.000 0.825 175 G HN 0.245 nan 8.290 nan 0.000 0.484 176 I N 1.520 122.034 120.570 -0.092 0.000 2.471 176 I HA 0.130 4.298 4.170 -0.003 0.000 0.294 176 I C 0.641 176.711 176.117 -0.077 0.000 1.123 176 I CA 0.607 61.863 61.300 -0.073 0.000 1.336 176 I CB 0.424 38.404 38.000 -0.033 0.000 1.430 176 I HN 0.642 nan 8.210 nan 0.000 0.533 177 D N 4.047 124.375 120.400 -0.121 0.000 2.837 177 D HA -0.194 4.444 4.640 -0.003 0.000 0.230 177 D C -0.238 175.991 176.300 -0.118 0.000 1.152 177 D CA 1.257 55.226 54.000 -0.053 0.000 0.736 177 D CB -0.330 40.531 40.800 0.102 0.000 1.084 177 D HN 0.558 nan 8.370 nan 0.000 0.429 178 K N -0.547 119.570 120.400 -0.472 0.000 2.340 178 K HA 0.726 5.045 4.320 -0.003 0.000 0.244 178 K C -0.321 175.842 176.600 -0.728 0.000 0.973 178 K CA -0.701 55.413 56.287 -0.289 0.000 0.828 178 K CB 1.455 33.917 32.500 -0.063 0.000 1.226 178 K HN -0.065 nan 8.250 nan 0.000 0.437 179 F N -0.541 119.587 119.950 0.296 0.000 2.662 179 F HA 0.424 4.949 4.527 -0.003 0.000 0.312 179 F C 0.899 176.862 175.800 0.271 0.000 1.113 179 F CA -1.015 57.088 58.000 0.171 0.000 0.951 179 F CB 1.463 40.464 39.000 0.002 0.000 1.344 179 F HN 0.299 nan 8.300 nan 0.000 0.462 180 R N 0.279 120.906 120.500 0.212 0.000 2.362 180 R HA 0.509 4.848 4.340 -0.003 0.000 0.227 180 R C 0.134 176.294 176.300 -0.234 0.000 0.905 180 R CA 0.082 56.288 56.100 0.176 0.000 1.067 180 R CB 0.614 30.977 30.300 0.105 0.000 1.078 180 R HN 0.826 nan 8.270 nan 0.000 0.516 181 G N -0.490 107.737 108.800 -0.956 0.000 2.430 181 G HA2 0.378 4.336 3.960 -0.003 0.000 0.300 181 G HA3 0.378 4.336 3.960 -0.003 0.000 0.300 181 G C -2.013 172.055 174.900 -1.386 0.000 1.330 181 G CA -0.392 43.789 45.100 -1.531 0.000 0.813 181 G HN -0.044 nan 8.290 nan 0.000 0.487 182 V N -0.261 119.141 119.914 -0.852 0.000 3.048 182 V HA 0.802 4.920 4.120 -0.003 0.000 0.303 182 V C -1.388 174.620 176.094 -0.143 0.000 1.214 182 V CA -0.445 61.625 62.300 -0.383 0.000 0.984 182 V CB 1.988 33.717 31.823 -0.156 0.000 1.054 182 V HN 1.233 nan 8.190 nan 0.000 0.430 183 E N 5.129 125.299 120.200 -0.050 0.000 2.256 183 E HA 0.836 5.184 4.350 -0.003 0.000 0.267 183 E C -1.484 175.119 176.600 0.005 0.000 0.892 183 E CA -0.634 55.691 56.400 -0.124 0.000 0.775 183 E CB 2.603 32.253 29.700 -0.083 0.000 1.207 183 E HN 0.806 nan 8.360 nan 0.000 0.420 184 F N -1.381 118.274 119.950 -0.492 0.000 2.773 184 F HA 0.620 5.145 4.527 -0.002 0.000 0.314 184 F C -1.936 173.601 175.800 -0.438 0.000 1.160 184 F CA -1.257 56.553 58.000 -0.315 0.000 0.920 184 F CB 0.859 39.779 39.000 -0.134 0.000 1.323 184 F HN 0.219 nan 8.300 nan 0.000 0.457 185 V N 0.985 120.906 119.914 0.012 0.000 2.540 185 V HA 0.548 4.666 4.120 -0.003 0.000 0.302 185 V C -0.831 175.324 176.094 0.100 0.000 1.035 185 V CA -0.690 61.600 62.300 -0.017 0.000 0.873 185 V CB 1.520 33.385 31.823 0.069 0.000 0.992 185 V HN 1.046 nan 8.190 nan 0.000 0.428 186 c N 4.193 122.815 118.600 0.037 0.000 2.322 186 c HA 0.732 5.301 4.570 -0.003 0.000 0.324 186 c C 0.265 174.326 174.090 -0.048 0.000 1.284 186 c CA -0.681 55.680 56.329 0.053 0.000 1.606 186 c CB 0.301 42.858 42.510 0.079 0.000 2.251 186 c HN 0.948 nan 8.230 nan 0.000 0.502 187 c N 3.793 122.341 118.600 -0.088 0.000 2.561 187 c HA 0.402 4.970 4.570 -0.003 0.000 0.319 187 c C -1.203 172.877 174.090 -0.018 0.000 1.198 187 c CA -0.934 55.307 56.329 -0.146 0.000 1.665 187 c CB 1.841 44.085 42.510 -0.443 0.000 2.258 187 c HN 0.634 nan 8.230 nan 0.000 0.493 188 P HA -0.118 nan 4.420 nan 0.000 0.218 188 P C -0.212 177.115 177.300 0.044 0.000 1.150 188 P CA 1.685 64.794 63.100 0.017 0.000 0.841 188 P CB -0.035 31.671 31.700 0.009 0.000 0.784 189 L N 0.000 121.268 121.223 0.075 0.000 0.000 189 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 189 L CA 0.000 54.912 54.840 0.119 0.000 0.000 189 L CB 0.000 42.107 42.059 0.080 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000