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 2fpe_1_F DATA FIRST_RESID 0 DATA SEQUENCE SEQTHRAIFR FVPRHEDELE LEVDDPLLVE LQAEDYWYEA YNXRTGARGV DATA SEQUENCE FPAYYAIEVT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.618 174.600 0.030 0.000 1.055 0 S CA 0.000 58.216 58.200 0.027 0.000 1.107 0 S CB 0.000 63.212 63.200 0.021 0.000 0.593 1 E N 0.882 121.108 120.200 0.044 0.000 2.479 1 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 1 E C 0.804 177.446 176.600 0.069 0.000 1.049 1 E CA -0.034 56.395 56.400 0.048 0.000 0.870 1 E CB 0.230 29.957 29.700 0.045 0.000 0.944 1 E HN 0.765 nan 8.360 nan 0.000 0.492 2 Q N 1.413 121.257 119.800 0.073 0.000 2.283 2 Q HA -0.038 4.302 4.340 -0.000 0.000 0.301 2 Q C 0.818 176.862 176.000 0.073 0.000 1.063 2 Q CA 0.927 56.783 55.803 0.087 0.000 0.952 2 Q CB 0.625 29.403 28.738 0.067 0.000 1.166 2 Q HN 0.120 nan 8.270 nan 0.000 0.381 3 T N -0.097 114.532 114.554 0.125 0.000 2.987 3 T HA 0.203 4.552 4.350 -0.000 0.000 0.248 3 T C -0.025 174.655 174.700 -0.032 0.000 0.997 3 T CA 0.091 62.247 62.100 0.094 0.000 1.013 3 T CB 0.172 69.186 68.868 0.244 0.000 1.077 3 T HN 0.690 nan 8.240 nan 0.000 0.483 4 H N -0.185 118.925 119.070 0.067 0.000 2.931 4 H HA 0.846 5.402 4.556 -0.000 0.000 0.331 4 H C -0.934 174.427 175.328 0.056 0.000 1.273 4 H CA -0.986 55.111 56.048 0.083 0.000 1.171 4 H CB 1.526 31.390 29.762 0.169 0.000 1.898 4 H HN 0.074 nan 8.280 nan 0.000 0.562 5 R N 0.423 121.027 120.500 0.173 0.000 2.564 5 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 5 R C -1.329 174.971 176.300 -0.001 0.000 1.031 5 R CA -0.897 55.235 56.100 0.055 0.000 0.904 5 R CB 1.736 32.041 30.300 0.009 0.000 1.199 5 R HN 0.787 nan 8.270 nan 0.000 0.443 6 A N 4.248 127.029 122.820 -0.064 0.000 2.477 6 A HA 0.246 4.566 4.320 -0.000 0.000 0.246 6 A C 1.059 178.546 177.584 -0.162 0.000 1.078 6 A CA -0.206 51.750 52.037 -0.135 0.000 0.770 6 A CB -0.090 18.826 19.000 -0.140 0.000 1.011 6 A HN 0.847 nan 8.150 nan 0.000 0.494 7 I N -2.016 118.368 120.570 -0.309 0.000 4.288 7 I HA 0.472 4.642 4.170 -0.000 0.000 0.331 7 I C -0.830 174.940 176.117 -0.578 0.000 1.322 7 I CA -0.213 60.780 61.300 -0.512 0.000 1.149 7 I CB 0.288 37.824 38.000 -0.773 0.000 1.112 7 I HN 0.298 nan 8.210 nan 0.000 0.403 8 F N 1.304 121.222 119.950 -0.053 0.000 2.588 8 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 8 F C 0.220 176.123 175.800 0.171 0.000 1.069 8 F CA -1.309 56.665 58.000 -0.043 0.000 0.931 8 F CB 0.973 39.751 39.000 -0.370 0.000 1.260 8 F HN -0.213 nan 8.300 nan 0.000 0.465 9 R N 1.605 122.331 120.500 0.377 0.000 2.449 9 R HA 0.334 4.674 4.340 -0.000 0.000 0.296 9 R C -1.717 174.871 176.300 0.480 0.000 1.047 9 R CA 0.244 56.530 56.100 0.309 0.000 1.018 9 R CB -0.218 30.195 30.300 0.188 0.000 0.962 9 R HN 0.500 nan 8.270 nan 0.000 0.428 10 F N 5.481 125.529 119.950 0.162 0.000 2.553 10 F HA 0.407 4.934 4.527 -0.000 0.000 0.335 10 F C -1.417 174.387 175.800 0.006 0.000 1.148 10 F CA -1.001 57.022 58.000 0.039 0.000 0.963 10 F CB 1.450 40.351 39.000 -0.164 0.000 1.217 10 F HN 0.229 nan 8.300 nan 0.000 0.441 11 V N 7.878 127.502 119.914 -0.483 0.000 2.347 11 V HA 0.376 4.496 4.120 -0.000 0.000 0.280 11 V C -2.046 173.637 176.094 -0.685 0.000 1.021 11 V CA -1.852 60.192 62.300 -0.426 0.000 0.847 11 V CB 1.095 32.791 31.823 -0.210 0.000 0.990 11 V HN 0.622 nan 8.190 nan 0.000 0.444 12 P HA 0.205 nan 4.420 nan 0.000 0.264 12 P C 0.439 177.561 177.300 -0.298 0.000 1.183 12 P CA 0.129 62.985 63.100 -0.407 0.000 0.763 12 P CB 0.692 32.300 31.700 -0.153 0.000 0.807 13 R N 0.856 121.170 120.500 -0.310 0.000 2.369 13 R HA 0.121 4.461 4.340 -0.000 0.000 0.210 13 R C 0.043 176.022 176.300 -0.534 0.000 0.881 13 R CA 0.106 55.944 56.100 -0.437 0.000 1.031 13 R CB 0.321 30.272 30.300 -0.582 0.000 1.184 13 R HN 0.680 nan 8.270 nan 0.000 0.581 14 H N -1.050 118.022 119.070 0.004 0.000 2.670 14 H HA 0.125 4.681 4.556 -0.000 0.000 0.361 14 H C 0.423 175.756 175.328 0.009 0.000 1.169 14 H CA -0.656 55.398 56.048 0.011 0.000 1.198 14 H CB 1.855 31.628 29.762 0.019 0.000 1.700 14 H HN -0.232 nan 8.280 nan 0.000 0.542 15 E N 0.871 121.147 120.200 0.127 0.000 2.118 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 15 E C 0.950 177.589 176.600 0.066 0.000 0.992 15 E CA 1.845 58.286 56.400 0.067 0.000 0.804 15 E CB -0.034 29.692 29.700 0.044 0.000 0.741 15 E HN 0.756 nan 8.360 nan 0.000 0.458 16 D N -0.646 119.796 120.400 0.070 0.000 2.339 16 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 16 D C -0.244 176.128 176.300 0.120 0.000 1.050 16 D CA -0.058 53.975 54.000 0.056 0.000 0.856 16 D CB -0.327 40.465 40.800 -0.014 0.000 0.922 16 D HN 0.187 nan 8.370 nan 0.000 0.518 17 E N 0.048 120.359 120.200 0.184 0.000 2.349 17 E HA 0.343 4.693 4.350 -0.000 0.000 0.265 17 E C -0.697 176.069 176.600 0.277 0.000 1.064 17 E CA -0.932 55.657 56.400 0.315 0.000 0.886 17 E CB 1.672 31.623 29.700 0.418 0.000 1.036 17 E HN 0.052 nan 8.360 nan 0.000 0.413 18 L N 2.078 123.540 121.223 0.397 0.000 2.272 18 L HA 0.211 4.550 4.340 -0.000 0.000 0.289 18 L C -0.228 176.829 176.870 0.312 0.000 1.032 18 L CA -0.094 54.932 54.840 0.309 0.000 0.810 18 L CB 1.228 43.500 42.059 0.356 0.000 1.205 18 L HN 0.487 nan 8.230 nan 0.000 0.422 19 E N 4.692 124.981 120.200 0.147 0.000 2.373 19 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 19 E C -1.454 175.200 176.600 0.091 0.000 1.032 19 E CA -0.275 56.176 56.400 0.085 0.000 0.889 19 E CB 0.648 30.351 29.700 0.005 0.000 0.984 19 E HN 0.667 nan 8.360 nan 0.000 0.425 20 L N 3.559 124.853 121.223 0.119 0.000 2.408 20 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 20 L C -0.273 176.642 176.870 0.075 0.000 0.986 20 L CA -0.887 53.991 54.840 0.063 0.000 0.820 20 L CB 1.966 44.041 42.059 0.028 0.000 1.303 20 L HN 0.485 nan 8.230 nan 0.000 0.411 21 E N 1.484 121.703 120.200 0.032 0.000 2.227 21 E HA 0.367 4.716 4.350 -0.000 0.000 0.268 21 E C -0.863 175.752 176.600 0.025 0.000 0.907 21 E CA -0.895 55.527 56.400 0.038 0.000 0.786 21 E CB 3.092 32.802 29.700 0.016 0.000 1.191 21 E HN 0.196 nan 8.360 nan 0.000 0.411 22 V N 2.706 122.642 119.914 0.036 0.000 2.681 22 V HA -0.150 3.970 4.120 -0.000 0.000 0.306 22 V C 0.787 176.873 176.094 -0.014 0.000 1.077 22 V CA 1.177 63.483 62.300 0.010 0.000 1.224 22 V CB -0.155 31.682 31.823 0.022 0.000 0.879 22 V HN 0.887 nan 8.190 nan 0.000 0.494 23 D N 1.312 121.689 120.400 -0.039 0.000 3.028 23 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 23 D C 0.048 176.332 176.300 -0.026 0.000 1.100 23 D CA 1.210 55.189 54.000 -0.035 0.000 0.995 23 D CB -0.658 40.128 40.800 -0.023 0.000 1.108 23 D HN 0.796 nan 8.370 nan 0.000 0.421 24 D N 0.511 120.892 120.400 -0.031 0.000 2.455 24 D HA 0.141 4.781 4.640 -0.000 0.000 0.241 24 D C -2.118 174.170 176.300 -0.020 0.000 1.138 24 D CA -0.644 53.338 54.000 -0.030 0.000 0.877 24 D CB 0.645 41.418 40.800 -0.045 0.000 1.187 24 D HN 0.167 nan 8.370 nan 0.000 0.451 25 P HA 0.207 nan 4.420 nan 0.000 0.281 25 P C -0.701 176.624 177.300 0.041 0.000 1.252 25 P CA -0.261 62.853 63.100 0.024 0.000 0.778 25 P CB 0.876 32.591 31.700 0.026 0.000 0.895 26 L N 3.309 124.589 121.223 0.095 0.000 2.341 26 L HA 0.561 4.901 4.340 -0.000 0.000 0.267 26 L C 0.161 177.155 176.870 0.207 0.000 1.009 26 L CA -1.061 53.866 54.840 0.145 0.000 0.819 26 L CB 2.513 44.675 42.059 0.173 0.000 1.323 26 L HN 0.259 nan 8.230 nan 0.000 0.425 27 L N 2.996 124.363 121.223 0.239 0.000 2.337 27 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 27 L C -0.921 176.063 176.870 0.190 0.000 1.018 27 L CA -0.615 54.359 54.840 0.223 0.000 0.876 27 L CB 1.385 43.594 42.059 0.250 0.000 1.236 27 L HN 0.328 nan 8.230 nan 0.000 0.436 28 V N 5.115 125.110 119.914 0.136 0.000 2.470 28 V HA 0.119 4.239 4.120 -0.000 0.000 0.276 28 V C 1.039 177.113 176.094 -0.034 0.000 1.040 28 V CA -0.106 62.183 62.300 -0.019 0.000 1.008 28 V CB 1.093 32.693 31.823 -0.373 0.000 0.990 28 V HN 0.761 nan 8.190 nan 0.000 0.477 29 E N 3.366 123.550 120.200 -0.026 0.000 2.190 29 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 29 E C -0.027 176.528 176.600 -0.074 0.000 0.978 29 E CA 0.543 56.925 56.400 -0.030 0.000 0.839 29 E CB 0.638 30.338 29.700 -0.001 0.000 0.787 29 E HN 0.439 nan 8.360 nan 0.000 0.473 30 L N 0.719 121.870 121.223 -0.120 0.000 2.526 30 L HA 0.208 4.548 4.340 -0.000 0.000 0.263 30 L C -1.604 175.126 176.870 -0.234 0.000 0.943 30 L CA -0.251 54.505 54.840 -0.140 0.000 0.859 30 L CB 2.191 44.205 42.059 -0.075 0.000 1.313 30 L HN -0.248 nan 8.230 nan 0.000 0.406 31 Q N 4.210 123.842 119.800 -0.280 0.000 2.509 31 Q HA 0.686 5.026 4.340 -0.000 0.000 0.236 31 Q C -0.083 175.859 176.000 -0.097 0.000 1.073 31 Q CA -0.515 55.090 55.803 -0.330 0.000 0.867 31 Q CB 1.414 29.875 28.738 -0.461 0.000 1.181 31 Q HN 0.807 nan 8.270 nan 0.000 0.526 32 A N 1.936 124.753 122.820 -0.005 0.000 2.406 32 A HA 0.027 4.347 4.320 -0.000 0.000 0.243 32 A C 1.019 178.552 177.584 -0.086 0.000 1.082 32 A CA -0.255 51.771 52.037 -0.018 0.000 0.786 32 A CB 0.431 19.455 19.000 0.041 0.000 1.029 32 A HN 0.658 nan 8.150 nan 0.000 0.495 33 E N 0.781 120.917 120.200 -0.106 0.000 2.265 33 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 33 E C 0.570 177.021 176.600 -0.248 0.000 0.996 33 E CA 1.382 57.667 56.400 -0.192 0.000 0.832 33 E CB -0.138 29.500 29.700 -0.105 0.000 0.756 33 E HN 0.831 nan 8.360 nan 0.000 0.491 34 D N -1.234 119.137 120.400 -0.049 0.000 2.325 34 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 34 D C -0.305 176.181 176.300 0.309 0.000 1.122 34 D CA -0.557 53.528 54.000 0.143 0.000 0.850 34 D CB -0.663 40.268 40.800 0.219 0.000 0.921 34 D HN 0.052 nan 8.370 nan 0.000 0.513 35 Y N -2.584 117.777 120.300 0.102 0.000 4.272 35 Y HA -0.206 4.344 4.550 -0.000 0.000 0.232 35 Y C -0.572 175.179 175.900 -0.247 0.000 1.149 35 Y CA 0.124 58.186 58.100 -0.062 0.000 1.961 35 Y CB -2.574 35.832 38.460 -0.090 0.000 1.611 35 Y HN 0.159 nan 8.280 nan 0.000 0.682 36 W N -0.403 120.866 121.300 -0.052 0.000 2.606 36 W HA 0.669 5.329 4.660 -0.000 0.000 0.332 36 W C -0.404 176.050 176.519 -0.109 0.000 1.052 36 W CA -0.853 56.390 57.345 -0.170 0.000 1.223 36 W CB 0.807 30.201 29.460 -0.109 0.000 1.383 36 W HN -0.216 nan 8.180 nan 0.000 0.524 37 Y N 1.639 121.692 120.300 -0.412 0.000 2.360 37 Y HA 0.295 4.845 4.550 -0.000 0.000 0.337 37 Y C 0.106 175.767 175.900 -0.398 0.000 1.039 37 Y CA -2.171 55.600 58.100 -0.548 0.000 1.109 37 Y CB 1.451 39.291 38.460 -1.033 0.000 1.201 37 Y HN 0.315 nan 8.280 nan 0.000 0.458 38 E N 2.238 122.409 120.200 -0.048 0.000 2.146 38 E HA 0.697 5.047 4.350 -0.000 0.000 0.282 38 E C -1.385 175.245 176.600 0.050 0.000 0.989 38 E CA -0.385 56.024 56.400 0.016 0.000 0.799 38 E CB 0.829 30.535 29.700 0.010 0.000 1.088 38 E HN 0.698 nan 8.360 nan 0.000 0.397 39 A N 3.992 126.912 122.820 0.166 0.000 2.583 39 A HA 0.595 4.915 4.320 -0.000 0.000 0.289 39 A C -2.007 175.757 177.584 0.301 0.000 1.151 39 A CA -0.755 51.432 52.037 0.249 0.000 0.695 39 A CB 0.920 20.166 19.000 0.410 0.000 1.290 39 A HN 0.610 nan 8.150 nan 0.000 0.419 40 Y N 1.960 122.344 120.300 0.140 0.000 2.328 40 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 40 Y C 0.134 176.099 175.900 0.109 0.000 0.960 40 Y CA -0.896 57.269 58.100 0.108 0.000 1.134 40 Y CB 1.128 39.633 38.460 0.075 0.000 1.166 40 Y HN 0.831 nan 8.280 nan 0.000 0.464 44 T N -2.538 111.944 114.554 -0.120 0.000 3.051 44 T HA 0.286 4.636 4.350 -0.000 0.000 0.255 44 T C 1.399 176.027 174.700 -0.120 0.000 1.085 44 T CA 1.092 63.135 62.100 -0.095 0.000 1.109 44 T CB 0.952 69.775 68.868 -0.075 0.000 0.921 44 T HN 0.627 nan 8.240 nan 0.000 0.488 45 G N 1.395 110.025 108.800 -0.283 0.000 2.176 45 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.253 45 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.253 45 G C 0.307 175.099 174.900 -0.180 0.000 0.979 45 G CA 0.010 44.938 45.100 -0.287 0.000 0.641 45 G HN 1.147 nan 8.290 nan 0.000 0.530 46 A N -0.370 122.340 122.820 -0.183 0.000 2.287 46 A HA 0.953 5.273 4.320 -0.000 0.000 0.273 46 A C 0.543 178.135 177.584 0.014 0.000 1.091 46 A CA 0.796 52.815 52.037 -0.029 0.000 0.817 46 A CB 0.589 19.584 19.000 -0.009 0.000 1.069 46 A HN 1.664 nan 8.150 nan 0.000 0.492 47 R N -0.863 119.711 120.500 0.124 0.000 2.799 47 R HA 0.896 5.236 4.340 -0.000 0.000 0.270 47 R C -0.060 176.341 176.300 0.168 0.000 1.010 47 R CA -0.036 56.177 56.100 0.187 0.000 0.916 47 R CB 0.692 31.151 30.300 0.265 0.000 1.228 47 R HN 2.029 nan 8.270 nan 0.000 0.469 48 G N -0.581 108.336 108.800 0.196 0.000 2.351 48 G HA2 0.393 4.353 3.960 -0.000 0.000 0.279 48 G HA3 0.393 4.353 3.960 -0.000 0.000 0.279 48 G C -1.476 173.566 174.900 0.236 0.000 1.297 48 G CA -0.408 44.805 45.100 0.188 0.000 0.886 48 G HN 1.230 nan 8.290 nan 0.000 0.493 49 V N -1.471 118.594 119.914 0.251 0.000 2.881 49 V HA 1.005 5.125 4.120 -0.000 0.000 0.316 49 V C -0.295 176.102 176.094 0.504 0.000 1.070 49 V CA -0.634 61.834 62.300 0.281 0.000 0.976 49 V CB 1.200 33.144 31.823 0.201 0.000 1.038 49 V HN 1.989 nan 8.190 nan 0.000 0.446 50 F N -0.240 119.895 119.950 0.309 0.000 2.668 50 F HA 0.934 5.461 4.527 -0.000 0.000 0.309 50 F C -3.336 172.127 175.800 -0.562 0.000 1.117 50 F CA -2.925 54.967 58.000 -0.179 0.000 0.951 50 F CB 0.981 39.753 39.000 -0.380 0.000 1.323 50 F HN 0.335 nan 8.300 nan 0.000 0.451 51 P HA 0.225 nan 4.420 nan 0.000 0.267 51 P C 0.362 177.326 177.300 -0.560 0.000 1.205 51 P CA 0.542 63.040 63.100 -1.003 0.000 0.765 51 P CB 1.235 32.442 31.700 -0.821 0.000 0.828 52 A N 3.490 125.802 122.820 -0.847 0.000 1.927 52 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 52 A C 1.380 178.568 177.584 -0.660 0.000 1.185 52 A CA 1.861 53.152 52.037 -1.244 0.000 0.639 52 A CB -1.910 16.436 19.000 -1.090 0.000 0.820 52 A HN 0.599 nan 8.150 nan 0.000 0.451 53 Y N -2.439 117.789 120.300 -0.121 0.000 2.632 53 Y HA -0.057 4.493 4.550 -0.000 0.000 0.301 53 Y C 1.387 177.353 175.900 0.110 0.000 1.172 53 Y CA 0.572 58.686 58.100 0.024 0.000 1.328 53 Y CB -0.508 37.959 38.460 0.012 0.000 1.016 53 Y HN 0.440 nan 8.280 nan 0.000 0.529 54 Y N -0.444 119.911 120.300 0.090 0.000 2.490 54 Y HA 0.423 4.973 4.550 -0.000 0.000 0.281 54 Y C 0.978 176.806 175.900 -0.121 0.000 1.174 54 Y CA -0.256 57.880 58.100 0.061 0.000 1.295 54 Y CB -0.030 38.389 38.460 -0.068 0.000 1.062 54 Y HN -0.030 nan 8.280 nan 0.000 0.522 55 A N 0.370 123.256 122.820 0.110 0.000 2.515 55 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 55 A C -0.896 176.799 177.584 0.186 0.000 1.094 55 A CA -0.760 51.357 52.037 0.134 0.000 0.718 55 A CB 1.288 20.502 19.000 0.357 0.000 1.307 55 A HN 0.190 nan 8.150 nan 0.000 0.408 56 I N -1.939 118.730 120.570 0.165 0.000 2.846 56 I HA 0.677 4.847 4.170 -0.000 0.000 0.307 56 I C -0.458 175.720 176.117 0.100 0.000 1.053 56 I CA -0.787 60.590 61.300 0.129 0.000 1.050 56 I CB 2.020 40.026 38.000 0.011 0.000 1.239 56 I HN 0.660 nan 8.210 nan 0.000 0.439 57 E N 2.871 123.041 120.200 -0.050 0.000 2.313 57 E HA 0.361 4.711 4.350 -0.000 0.000 0.276 57 E C -0.231 176.263 176.600 -0.177 0.000 1.031 57 E CA -0.743 55.456 56.400 -0.335 0.000 0.857 57 E CB 1.932 31.454 29.700 -0.296 0.000 1.040 57 E HN 0.547 nan 8.360 nan 0.000 0.408 58 V N 0.340 120.144 119.914 -0.183 0.000 3.170 58 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 58 V C 0.333 176.383 176.094 -0.075 0.000 1.071 58 V CA -0.611 61.637 62.300 -0.087 0.000 1.063 58 V CB 1.059 32.852 31.823 -0.049 0.000 1.123 58 V HN 0.901 nan 8.190 nan 0.000 0.464 59 T N 0.000 114.527 114.554 -0.045 0.000 3.816 59 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 59 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 59 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 59 T HN 0.000 nan 8.240 nan 0.000 0.658