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_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 0.000 176.585 176.600 -0.024 0.000 1.382 131 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 131 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 132 A N 1.034 123.842 122.820 -0.019 0.000 2.492 132 A HA 0.427 4.746 4.320 -0.002 0.000 0.254 132 A C -0.201 177.364 177.584 -0.031 0.000 1.091 132 A CA -0.024 52.001 52.037 -0.021 0.000 0.768 132 A CB -0.485 18.508 19.000 -0.012 0.000 1.028 132 A HN 0.505 nan 8.150 nan 0.000 0.498 133 c N 1.465 120.042 118.600 -0.039 0.000 2.531 133 c HA 0.715 5.284 4.570 -0.002 0.000 0.369 133 c C 0.498 174.577 174.090 -0.018 0.000 1.258 133 c CA -0.737 55.561 56.329 -0.051 0.000 1.876 133 c CB 1.401 43.849 42.510 -0.103 0.000 2.256 133 c HN 0.913 nan 8.230 nan 0.000 0.510 134 K N 0.441 120.828 120.400 -0.022 0.000 2.244 134 K HA 0.562 4.881 4.320 -0.002 0.000 0.260 134 K C -1.530 175.048 176.600 -0.037 0.000 0.951 134 K CA -0.258 56.020 56.287 -0.014 0.000 0.826 134 K CB 0.931 33.412 32.500 -0.032 0.000 1.108 134 K HN 0.562 nan 8.250 nan 0.000 0.433 135 F N 5.886 125.762 119.950 -0.124 0.000 2.415 135 F HA 0.480 5.007 4.527 -0.001 0.000 0.348 135 F C -1.331 174.338 175.800 -0.218 0.000 1.119 135 F CA -0.532 57.369 58.000 -0.166 0.000 1.069 135 F CB 0.552 39.479 39.000 -0.122 0.000 1.124 135 F HN 0.307 nan 8.300 nan 0.000 0.472 136 L N 6.591 127.283 121.223 -0.886 0.000 2.409 136 L HA 0.512 4.851 4.340 -0.002 0.000 0.262 136 L C -1.152 175.312 176.870 -0.677 0.000 0.992 136 L CA -0.959 53.485 54.840 -0.660 0.000 0.817 136 L CB 2.476 43.978 42.059 -0.929 0.000 1.350 136 L HN 0.660 nan 8.230 nan 0.000 0.411 137 H N 0.746 119.609 119.070 -0.346 0.000 3.012 137 H HA 0.550 5.106 4.556 -0.001 0.000 0.367 137 H C -1.919 173.396 175.328 -0.022 0.000 1.211 137 H CA -1.070 54.881 56.048 -0.161 0.000 1.139 137 H CB 1.871 31.610 29.762 -0.037 0.000 1.838 137 H HN 0.593 nan 8.280 nan 0.000 0.550 138 Q N 1.602 121.366 119.800 -0.061 0.000 2.337 138 Q HA 0.401 4.740 4.340 -0.002 0.000 0.270 138 Q C -1.129 174.780 176.000 -0.151 0.000 1.043 138 Q CA -0.684 55.062 55.803 -0.095 0.000 0.794 138 Q CB 3.001 31.816 28.738 0.128 0.000 1.281 138 Q HN 0.617 nan 8.270 nan 0.000 0.446 139 E N 2.446 122.578 120.200 -0.114 0.000 2.216 139 E HA 0.416 4.765 4.350 -0.002 0.000 0.260 139 E C -0.845 175.770 176.600 0.024 0.000 0.880 139 E CA -0.828 55.533 56.400 -0.064 0.000 0.765 139 E CB 1.676 31.360 29.700 -0.027 0.000 1.174 139 E HN 0.105 nan 8.360 nan 0.000 0.417 140 R N 3.545 124.102 120.500 0.096 0.000 2.352 140 R HA 0.270 4.608 4.340 -0.002 0.000 0.304 140 R C 0.475 176.861 176.300 0.143 0.000 1.104 140 R CA -0.528 55.669 56.100 0.163 0.000 0.991 140 R CB 0.862 31.346 30.300 0.307 0.000 1.140 140 R HN 0.609 nan 8.270 nan 0.000 0.540 141 M N 0.909 120.564 119.600 0.091 0.000 2.460 141 M HA -0.092 4.387 4.480 -0.002 0.000 0.263 141 M C 0.858 177.203 176.300 0.075 0.000 1.071 141 M CA 1.228 56.573 55.300 0.075 0.000 1.096 141 M CB -0.494 32.137 32.600 0.052 0.000 1.408 141 M HN 0.327 nan 8.290 nan 0.000 0.463 142 D N 0.633 121.080 120.400 0.078 0.000 2.349 142 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 142 D C 0.611 176.953 176.300 0.068 0.000 1.029 142 D CA 0.152 54.189 54.000 0.062 0.000 0.879 142 D CB -0.370 40.460 40.800 0.051 0.000 0.906 142 D HN 0.283 nan 8.370 nan 0.000 0.528 143 V N -3.273 116.707 119.914 0.110 0.000 3.078 143 V HA 0.663 4.781 4.120 -0.002 0.000 0.311 143 V C -1.254 174.934 176.094 0.158 0.000 1.138 143 V CA -1.310 61.055 62.300 0.107 0.000 1.007 143 V CB 1.909 33.795 31.823 0.105 0.000 1.045 143 V HN 0.155 nan 8.190 nan 0.000 0.432 144 c N 3.381 122.045 118.600 0.107 0.000 2.522 144 c HA 0.835 5.404 4.570 -0.002 0.000 0.344 144 c C -0.763 173.384 174.090 0.094 0.000 1.104 144 c CA 0.103 56.518 56.329 0.143 0.000 1.317 144 c CB 0.240 42.793 42.510 0.072 0.000 1.896 144 c HN 1.079 nan 8.230 nan 0.000 0.443 145 E N 2.262 122.599 120.200 0.229 0.000 2.392 145 E HA 0.460 4.808 4.350 -0.002 0.000 0.269 145 E C -0.117 176.623 176.600 0.233 0.000 0.924 145 E CA -0.222 56.192 56.400 0.022 0.000 0.784 145 E CB 2.124 31.528 29.700 -0.492 0.000 1.292 145 E HN 0.802 nan 8.360 nan 0.000 0.447 146 T N -1.676 112.961 114.554 0.138 0.000 2.813 146 T HA 0.007 4.356 4.350 -0.002 0.000 0.297 146 T C 1.249 176.223 174.700 0.457 0.000 1.036 146 T CA -0.199 62.060 62.100 0.266 0.000 1.044 146 T CB 0.669 69.641 68.868 0.173 0.000 0.993 146 T HN 0.494 nan 8.240 nan 0.000 0.535 147 H N 0.693 120.009 119.070 0.410 0.000 2.352 147 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 147 H C 1.858 177.359 175.328 0.288 0.000 1.097 147 H CA 2.162 58.458 56.048 0.413 0.000 1.311 147 H CB -0.187 29.774 29.762 0.332 0.000 1.377 147 H HN 0.558 nan 8.280 nan 0.000 0.504 148 L N 0.616 122.080 121.223 0.401 0.000 2.046 148 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 148 L C 2.626 179.588 176.870 0.153 0.000 1.077 148 L CA 2.429 57.419 54.840 0.249 0.000 0.747 148 L CB -1.143 40.999 42.059 0.139 0.000 0.896 148 L HN 0.326 nan 8.230 nan 0.000 0.432 149 H N -1.658 117.413 119.070 0.001 0.000 2.289 149 H HA -0.269 4.286 4.556 -0.002 0.000 0.296 149 H C 1.881 177.070 175.328 -0.232 0.000 1.091 149 H CA 2.663 58.599 56.048 -0.187 0.000 1.274 149 H CB -0.610 28.941 29.762 -0.351 0.000 1.364 149 H HN 0.490 nan 8.280 nan 0.000 0.490 150 W N -0.256 121.044 121.300 0.000 0.000 2.402 150 W HA -0.138 4.521 4.660 -0.001 0.000 0.286 150 W C 2.861 179.202 176.519 -0.297 0.000 1.221 150 W CA 1.004 58.259 57.345 -0.150 0.000 1.257 150 W CB -0.211 29.211 29.460 -0.064 0.000 1.120 150 W HN 0.400 nan 8.180 nan 0.000 0.551 151 H N -0.270 118.734 119.070 -0.110 0.000 2.389 151 H HA -0.101 4.453 4.556 -0.002 0.000 0.299 151 H C 1.715 176.842 175.328 -0.336 0.000 1.081 151 H CA 1.959 57.818 56.048 -0.314 0.000 1.345 151 H CB -0.164 29.470 29.762 -0.214 0.000 1.393 151 H HN -0.033 nan 8.280 nan 0.000 0.520 152 T N 0.593 115.042 114.554 -0.174 0.000 2.777 152 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 152 T C 2.360 176.846 174.700 -0.357 0.000 1.040 152 T CA 1.146 63.106 62.100 -0.233 0.000 1.141 152 T CB -0.342 68.416 68.868 -0.183 0.000 0.868 152 T HN 0.114 nan 8.240 nan 0.000 0.444 153 V N 1.817 121.477 119.914 -0.424 0.000 2.287 153 V HA -0.221 3.897 4.120 -0.002 0.000 0.248 153 V C 2.883 178.681 176.094 -0.493 0.000 1.053 153 V CA 1.882 63.951 62.300 -0.385 0.000 1.027 153 V CB -1.240 30.409 31.823 -0.290 0.000 0.646 153 V HN 0.538 nan 8.190 nan 0.000 0.447 154 A N -0.327 122.026 122.820 -0.780 0.000 1.858 154 A HA -0.274 4.045 4.320 -0.002 0.000 0.216 154 A C 2.357 179.433 177.584 -0.847 0.000 1.190 154 A CA 2.249 53.399 52.037 -1.478 0.000 0.617 154 A CB -0.568 17.534 19.000 -1.496 0.000 0.827 154 A HN 0.518 nan 8.150 nan 0.000 0.443 155 K N -0.151 119.843 120.400 -0.676 0.000 2.020 155 K HA -0.224 4.095 4.320 -0.002 0.000 0.212 155 K C 1.901 178.355 176.600 -0.244 0.000 1.050 155 K CA 1.943 57.976 56.287 -0.423 0.000 0.929 155 K CB -0.239 32.025 32.500 -0.394 0.000 0.714 155 K HN 0.648 nan 8.250 nan 0.000 0.443 156 E N -0.491 119.568 120.200 -0.235 0.000 2.152 156 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 156 E C 1.948 178.493 176.600 -0.092 0.000 0.983 156 E CA 1.333 57.649 56.400 -0.140 0.000 0.818 156 E CB 0.013 29.630 29.700 -0.138 0.000 0.758 156 E HN 0.375 nan 8.360 nan 0.000 0.467 157 T N 0.826 115.317 114.554 -0.105 0.000 2.708 157 T HA -0.169 4.179 4.350 -0.002 0.000 0.266 157 T C 2.145 176.888 174.700 0.072 0.000 1.037 157 T CA 1.094 63.208 62.100 0.023 0.000 1.146 157 T CB -0.388 68.572 68.868 0.154 0.000 0.865 157 T HN 0.295 nan 8.240 nan 0.000 0.435 158 c N 1.308 119.950 118.600 0.070 0.000 2.432 158 c HA -0.043 4.526 4.570 -0.002 0.000 0.277 158 c C 3.223 177.335 174.090 0.037 0.000 1.249 158 c CA 0.709 57.089 56.329 0.086 0.000 1.725 158 c CB -1.256 41.307 42.510 0.090 0.000 2.028 158 c HN 0.517 nan 8.230 nan 0.000 0.477 159 S N 0.174 115.874 115.700 0.001 0.000 2.370 159 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 159 S C 1.829 176.430 174.600 0.003 0.000 1.033 159 S CA 1.620 59.818 58.200 -0.003 0.000 1.011 159 S CB -0.471 62.715 63.200 -0.024 0.000 0.852 159 S HN 0.760 nan 8.310 nan 0.000 0.457 160 E N 1.075 121.276 120.200 0.001 0.000 2.160 160 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 160 E C 1.137 177.745 176.600 0.014 0.000 0.991 160 E CA 0.973 57.376 56.400 0.005 0.000 0.810 160 E CB 0.037 29.740 29.700 0.006 0.000 0.742 160 E HN 0.388 nan 8.360 nan 0.000 0.466 161 K N 0.024 120.439 120.400 0.024 0.000 2.437 161 K HA 0.128 4.447 4.320 -0.002 0.000 0.198 161 K C -0.059 176.555 176.600 0.023 0.000 1.024 161 K CA 0.360 56.663 56.287 0.026 0.000 1.148 161 K CB 0.606 33.127 32.500 0.035 0.000 0.860 161 K HN -0.063 nan 8.250 nan 0.000 0.515 162 S N 1.026 116.738 115.700 0.021 0.000 3.749 162 S HA -0.141 4.328 4.470 -0.002 0.000 0.348 162 S C 0.061 174.678 174.600 0.028 0.000 1.045 162 S CA 1.136 59.348 58.200 0.020 0.000 1.051 162 S CB -1.729 61.480 63.200 0.016 0.000 0.898 162 S HN 0.719 nan 8.310 nan 0.000 0.472 163 T N -1.578 112.998 114.554 0.038 0.000 2.804 163 T HA 0.718 5.066 4.350 -0.002 0.000 0.290 163 T C -1.100 173.643 174.700 0.071 0.000 1.099 163 T CA -1.012 61.120 62.100 0.054 0.000 1.011 163 T CB 1.431 70.332 68.868 0.055 0.000 1.291 163 T HN 0.065 nan 8.240 nan 0.000 0.523 164 N N 0.559 119.328 118.700 0.116 0.000 2.314 164 N HA 0.485 5.224 4.740 -0.002 0.000 0.304 164 N C -1.202 174.447 175.510 0.231 0.000 1.073 164 N CA -0.682 52.452 53.050 0.140 0.000 0.822 164 N CB 1.924 40.498 38.487 0.146 0.000 1.280 164 N HN 0.704 nan 8.380 nan 0.000 0.489 165 L N 2.976 124.282 121.223 0.138 0.000 2.418 165 L HA 0.150 4.489 4.340 -0.002 0.000 0.274 165 L C 0.811 177.813 176.870 0.220 0.000 1.135 165 L CA 0.720 55.657 54.840 0.161 0.000 0.870 165 L CB -0.198 41.843 42.059 -0.031 0.000 1.154 165 L HN 0.571 nan 8.230 nan 0.000 0.462 166 H N 1.850 121.000 119.070 0.133 0.000 4.055 166 H HA 0.196 4.750 4.556 -0.002 0.000 0.197 166 H C -0.552 174.903 175.328 0.212 0.000 1.410 166 H CA -0.370 55.763 56.048 0.142 0.000 1.675 166 H CB 0.288 30.108 29.762 0.097 0.000 1.589 166 H HN 0.580 nan 8.280 nan 0.000 0.467 167 D N -0.156 120.425 120.400 0.301 0.000 2.344 167 D HA 0.156 4.795 4.640 -0.002 0.000 0.244 167 D C -1.051 175.399 176.300 0.249 0.000 1.134 167 D CA 0.041 54.140 54.000 0.166 0.000 0.930 167 D CB 0.431 41.278 40.800 0.078 0.000 1.175 167 D HN 0.249 nan 8.370 nan 0.000 0.437 168 Y N -1.182 119.169 120.300 0.085 0.000 2.609 168 Y HA 0.717 5.266 4.550 -0.001 0.000 0.336 168 Y C -0.574 175.338 175.900 0.020 0.000 1.129 168 Y CA -1.448 56.690 58.100 0.063 0.000 1.040 168 Y CB 1.215 39.695 38.460 0.034 0.000 1.310 168 Y HN 0.423 nan 8.280 nan 0.000 0.460 169 G N 2.417 111.256 108.800 0.065 0.000 2.746 169 G HA2 0.551 4.510 3.960 -0.002 0.000 0.297 169 G HA3 0.551 4.510 3.960 -0.002 0.000 0.297 169 G C -1.541 173.263 174.900 -0.160 0.000 1.426 169 G CA -1.278 43.779 45.100 -0.071 0.000 0.989 169 G HN 0.449 nan 8.290 nan 0.000 0.520 170 M N 1.254 120.623 119.600 -0.385 0.000 2.233 170 M HA 0.458 4.937 4.480 -0.002 0.000 0.350 170 M C -0.106 175.891 176.300 -0.505 0.000 1.176 170 M CA -0.277 54.559 55.300 -0.773 0.000 1.150 170 M CB 0.756 32.170 32.600 -1.975 0.000 1.530 170 M HN 0.282 nan 8.290 nan 0.000 0.459 171 L N 2.324 123.338 121.223 -0.349 0.000 2.323 171 L HA 0.549 4.888 4.340 -0.002 0.000 0.265 171 L C -0.000 176.939 176.870 0.115 0.000 1.012 171 L CA -1.132 53.663 54.840 -0.075 0.000 0.820 171 L CB 1.627 43.631 42.059 -0.091 0.000 1.334 171 L HN 0.571 nan 8.230 nan 0.000 0.427 172 L N 1.741 123.046 121.223 0.137 0.000 3.721 172 L HA -0.137 4.202 4.340 -0.002 0.000 0.625 172 L C -2.209 174.765 176.870 0.173 0.000 1.186 172 L CA -0.644 54.269 54.840 0.123 0.000 0.961 172 L CB -1.419 40.676 42.059 0.060 0.000 1.418 172 L HN 0.398 nan 8.230 nan 0.000 0.838 173 P HA 0.065 nan 4.420 nan 0.000 0.269 173 P C 0.321 177.561 177.300 -0.100 0.000 1.209 173 P CA -0.115 62.914 63.100 -0.119 0.000 0.776 173 P CB 1.065 32.673 31.700 -0.154 0.000 0.876 174 c N 0.676 119.178 118.600 -0.163 0.000 3.214 174 c HA 0.820 5.389 4.570 -0.002 0.000 0.261 174 c C 0.395 174.428 174.090 -0.095 0.000 2.279 174 c CA -0.166 56.119 56.329 -0.073 0.000 1.606 174 c CB -0.429 42.077 42.510 -0.007 0.000 3.251 174 c HN 0.826 nan 8.230 nan 0.000 0.443 175 G N 0.627 109.340 108.800 -0.145 0.000 2.368 175 G HA2 0.292 4.250 3.960 -0.002 0.000 0.302 175 G HA3 0.292 4.250 3.960 -0.002 0.000 0.302 175 G C -1.384 173.413 174.900 -0.173 0.000 1.329 175 G CA -0.962 44.065 45.100 -0.121 0.000 0.935 175 G HN 0.366 nan 8.290 nan 0.000 0.590 176 I N 1.738 122.244 120.570 -0.106 0.000 2.379 176 I HA 0.186 4.355 4.170 -0.002 0.000 0.290 176 I C 0.251 176.317 176.117 -0.085 0.000 1.063 176 I CA 0.228 61.475 61.300 -0.088 0.000 1.351 176 I CB 0.620 38.602 38.000 -0.031 0.000 1.410 176 I HN 0.618 nan 8.210 nan 0.000 0.505 177 D N 4.376 124.706 120.400 -0.116 0.000 2.837 177 D HA -0.173 4.466 4.640 -0.002 0.000 0.230 177 D C -0.028 176.267 176.300 -0.008 0.000 1.152 177 D CA 1.126 55.152 54.000 0.043 0.000 0.736 177 D CB -0.606 40.284 40.800 0.151 0.000 1.084 177 D HN 0.560 nan 8.370 nan 0.000 0.429 178 K N -0.469 119.717 120.400 -0.355 0.000 2.371 178 K HA 0.676 4.994 4.320 -0.002 0.000 0.251 178 K C -0.427 175.839 176.600 -0.556 0.000 0.934 178 K CA -0.502 55.679 56.287 -0.176 0.000 0.798 178 K CB 1.703 34.164 32.500 -0.065 0.000 1.204 178 K HN -0.171 nan 8.250 nan 0.000 0.427 179 F N -0.061 120.028 119.950 0.232 0.000 2.643 179 F HA 0.438 4.963 4.527 -0.002 0.000 0.314 179 F C 1.124 177.044 175.800 0.200 0.000 1.096 179 F CA -0.918 57.154 58.000 0.120 0.000 0.953 179 F CB 1.579 40.552 39.000 -0.046 0.000 1.345 179 F HN 0.314 nan 8.300 nan 0.000 0.468 180 R N 0.403 121.031 120.500 0.214 0.000 2.393 180 R HA 0.481 4.820 4.340 -0.002 0.000 0.244 180 R C 0.085 176.292 176.300 -0.155 0.000 0.920 180 R CA -0.018 56.192 56.100 0.183 0.000 1.076 180 R CB 0.547 30.920 30.300 0.122 0.000 1.119 180 R HN 0.818 nan 8.270 nan 0.000 0.524 181 G N -0.561 107.777 108.800 -0.770 0.000 2.430 181 G HA2 0.378 4.337 3.960 -0.002 0.000 0.300 181 G HA3 0.378 4.337 3.960 -0.002 0.000 0.300 181 G C -1.995 172.147 174.900 -1.264 0.000 1.330 181 G CA -0.392 43.901 45.100 -1.345 0.000 0.813 181 G HN -0.044 nan 8.290 nan 0.000 0.487 182 V N -0.200 119.256 119.914 -0.763 0.000 3.048 182 V HA 0.769 4.888 4.120 -0.002 0.000 0.303 182 V C -1.448 174.661 176.094 0.026 0.000 1.214 182 V CA -0.546 61.563 62.300 -0.319 0.000 0.984 182 V CB 2.051 33.776 31.823 -0.165 0.000 1.054 182 V HN 1.202 nan 8.190 nan 0.000 0.430 183 E N 5.113 125.363 120.200 0.083 0.000 2.256 183 E HA 0.839 5.188 4.350 -0.002 0.000 0.267 183 E C -1.434 175.226 176.600 0.100 0.000 0.892 183 E CA -0.622 55.802 56.400 0.040 0.000 0.775 183 E CB 2.549 32.238 29.700 -0.018 0.000 1.207 183 E HN 0.729 nan 8.360 nan 0.000 0.420 184 F N -1.195 118.503 119.950 -0.421 0.000 2.773 184 F HA 0.644 5.170 4.527 -0.002 0.000 0.314 184 F C -1.933 173.638 175.800 -0.381 0.000 1.160 184 F CA -1.306 56.535 58.000 -0.265 0.000 0.920 184 F CB 0.820 39.760 39.000 -0.101 0.000 1.323 184 F HN 0.231 nan 8.300 nan 0.000 0.457 185 V N 1.043 120.958 119.914 0.002 0.000 2.540 185 V HA 0.547 4.666 4.120 -0.002 0.000 0.302 185 V C -0.821 175.337 176.094 0.106 0.000 1.035 185 V CA -0.683 61.590 62.300 -0.044 0.000 0.873 185 V CB 1.501 33.347 31.823 0.038 0.000 0.992 185 V HN 1.054 nan 8.190 nan 0.000 0.428 186 c N 4.177 122.799 118.600 0.037 0.000 2.351 186 c HA 0.759 5.328 4.570 -0.002 0.000 0.326 186 c C 0.269 174.358 174.090 -0.002 0.000 1.272 186 c CA -0.679 55.702 56.329 0.087 0.000 1.650 186 c CB 0.333 42.899 42.510 0.092 0.000 2.257 186 c HN 0.952 nan 8.230 nan 0.000 0.505 187 c N 3.404 122.002 118.600 -0.004 0.000 2.707 187 c HA 0.593 5.161 4.570 -0.002 0.000 0.313 187 c C -2.590 171.511 174.090 0.020 0.000 1.209 187 c CA -1.133 55.142 56.329 -0.089 0.000 1.635 187 c CB 1.595 43.873 42.510 -0.387 0.000 2.206 187 c HN 0.623 nan 8.230 nan 0.000 0.485 188 P HA 0.114 nan 4.420 nan 0.000 0.264 188 P C -0.295 177.040 177.300 0.058 0.000 1.183 188 P CA 0.080 63.198 63.100 0.029 0.000 0.763 188 P CB 0.265 31.974 31.700 0.015 0.000 0.807 189 L N 0.000 121.255 121.223 0.053 0.000 0.000 189 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 189 L CA 0.000 54.873 54.840 0.055 0.000 0.000 189 L CB 0.000 42.082 42.059 0.038 0.000 0.000 189 L HN 0.000 nan 8.230 nan 0.000 0.000