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 3iwb_1_D DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 S N -0.621 115.086 115.700 0.011 0.000 2.607 3 S HA 0.422 4.892 4.470 0.000 0.000 0.273 3 S C 0.591 175.198 174.600 0.012 0.000 1.148 3 S CA -0.871 57.337 58.200 0.013 0.000 0.833 3 S CB 1.137 64.348 63.200 0.019 0.000 1.130 3 S HN 0.038 nan 8.310 nan 0.000 0.470 4 L N 0.710 121.940 121.223 0.012 0.000 2.275 4 L HA 0.264 4.604 4.340 0.000 0.000 0.215 4 L C 1.287 178.162 176.870 0.008 0.000 1.119 4 L CA 1.204 56.049 54.840 0.008 0.000 0.790 4 L CB -0.683 41.380 42.059 0.006 0.000 0.919 4 L HN 0.956 nan 8.230 nan 0.000 0.443 5 G N -0.932 107.877 108.800 0.016 0.000 2.623 5 G HA2 0.500 4.460 3.960 0.000 0.000 0.290 5 G HA3 0.500 4.460 3.960 0.000 0.000 0.290 5 G C -1.400 173.522 174.900 0.037 0.000 1.437 5 G CA -0.750 44.361 45.100 0.017 0.000 0.798 5 G HN -0.169 nan 8.290 nan 0.000 0.488 6 R N -0.010 120.515 120.500 0.042 0.000 2.562 6 R HA 0.445 4.785 4.340 0.000 0.000 0.298 6 R C -1.309 175.063 176.300 0.120 0.000 0.961 6 R CA -0.778 55.363 56.100 0.068 0.000 0.881 6 R CB 2.111 32.439 30.300 0.047 0.000 1.159 6 R HN 0.742 nan 8.270 nan 0.000 0.450 7 H N 3.700 122.775 119.070 0.008 0.000 2.906 7 H HA 0.327 4.883 4.556 0.000 0.000 0.324 7 H C -1.019 174.316 175.328 0.013 0.000 0.973 7 H CA -0.634 55.418 56.048 0.008 0.000 1.321 7 H CB 0.983 30.748 29.762 0.005 0.000 1.535 7 H HN 0.314 nan 8.280 nan 0.000 0.518 8 L N 6.193 127.603 121.223 0.311 0.000 2.264 8 L HA 0.340 4.680 4.340 0.000 0.000 0.289 8 L C -0.475 176.476 176.870 0.136 0.000 1.044 8 L CA -1.035 53.892 54.840 0.145 0.000 0.807 8 L CB 1.650 43.780 42.059 0.118 0.000 1.192 8 L HN 0.394 nan 8.230 nan 0.000 0.425 9 V N 3.243 123.147 119.914 -0.017 0.000 2.311 9 V HA 0.606 4.726 4.120 0.000 0.000 0.275 9 V C 0.316 176.424 176.094 0.023 0.000 1.022 9 V CA -0.347 61.936 62.300 -0.028 0.000 0.830 9 V CB 1.214 32.957 31.823 -0.133 0.000 1.012 9 V HN 0.865 nan 8.190 nan 0.000 0.452 10 A N 4.618 127.464 122.820 0.042 0.000 2.365 10 A HA 0.887 5.207 4.320 0.000 0.000 0.318 10 A C -0.495 177.128 177.584 0.065 0.000 1.091 10 A CA -0.699 51.400 52.037 0.104 0.000 0.763 10 A CB 1.255 20.394 19.000 0.233 0.000 1.248 10 A HN 0.619 nan 8.150 nan 0.000 0.442 11 E N 1.508 121.765 120.200 0.094 0.000 2.151 11 E HA 0.407 4.757 4.350 0.000 0.000 0.275 11 E C -1.591 174.995 176.600 -0.023 0.000 0.936 11 E CA 0.119 56.452 56.400 -0.111 0.000 0.777 11 E CB 1.427 30.999 29.700 -0.213 0.000 1.108 11 E HN 0.544 nan 8.360 nan 0.000 0.401 12 F N 2.607 122.297 119.950 -0.433 0.000 2.426 12 F HA 0.353 4.880 4.527 0.000 0.000 0.348 12 F C -0.306 175.261 175.800 -0.388 0.000 1.124 12 F CA -0.924 56.911 58.000 -0.276 0.000 1.008 12 F CB 1.032 39.964 39.000 -0.113 0.000 1.139 12 F HN 0.369 nan 8.300 nan 0.000 0.452 13 Y N 0.330 120.704 120.300 0.124 0.000 2.549 13 Y HA 0.288 4.838 4.550 -0.000 0.000 0.339 13 Y C 0.137 176.061 175.900 0.041 0.000 1.053 13 Y CA -1.578 56.566 58.100 0.073 0.000 1.105 13 Y CB 1.085 39.568 38.460 0.038 0.000 1.258 13 Y HN 0.561 nan 8.280 nan 0.000 0.478 14 E N -0.245 120.078 120.200 0.206 0.000 2.210 14 E HA -0.229 4.121 4.350 0.000 0.000 0.201 14 E C -0.996 175.654 176.600 0.083 0.000 1.339 14 E CA -0.000 56.467 56.400 0.112 0.000 0.699 14 E CB -1.471 28.279 29.700 0.082 0.000 1.126 14 E HN 0.443 nan 8.360 nan 0.000 0.355 15 C N 0.492 119.847 119.300 0.093 0.000 2.347 15 C HA 0.228 4.688 4.460 0.000 0.000 0.366 15 C C 1.000 176.025 174.990 0.059 0.000 1.241 15 C CA -0.844 58.227 59.018 0.088 0.000 2.360 15 C CB 0.848 28.665 27.740 0.128 0.000 2.290 15 C HN 0.452 nan 8.230 nan 0.000 0.587 16 D N 0.455 120.886 120.400 0.052 0.000 2.363 16 D HA 0.029 4.669 4.640 0.000 0.000 0.263 16 D C 1.121 177.437 176.300 0.028 0.000 1.258 16 D CA 0.287 54.307 54.000 0.033 0.000 0.907 16 D CB 0.464 41.282 40.800 0.031 0.000 1.107 16 D HN 0.438 nan 8.370 nan 0.000 0.495 17 R N 2.907 123.413 120.500 0.010 0.000 2.189 17 R HA -0.117 4.223 4.340 0.000 0.000 0.223 17 R C 1.494 177.788 176.300 -0.010 0.000 1.092 17 R CA 0.814 56.911 56.100 -0.006 0.000 0.989 17 R CB 0.199 30.476 30.300 -0.039 0.000 0.876 17 R HN 0.476 nan 8.270 nan 0.000 0.457 18 E N 0.150 120.348 120.200 -0.004 0.000 2.152 18 E HA -0.087 4.263 4.350 0.000 0.000 0.192 18 E C 1.828 178.437 176.600 0.015 0.000 0.983 18 E CA 0.651 57.053 56.400 0.002 0.000 0.818 18 E CB 0.250 29.951 29.700 0.001 0.000 0.758 18 E HN 0.035 nan 8.360 nan 0.000 0.467 19 V N 0.634 120.560 119.914 0.020 0.000 2.379 19 V HA -0.194 3.926 4.120 0.000 0.000 0.245 19 V C 2.133 178.249 176.094 0.037 0.000 1.044 19 V CA 1.226 63.542 62.300 0.026 0.000 1.036 19 V CB -0.330 31.513 31.823 0.034 0.000 0.664 19 V HN 0.308 nan 8.190 nan 0.000 0.453 20 L N -0.013 121.237 121.223 0.044 0.000 2.131 20 L HA -0.152 4.188 4.340 0.000 0.000 0.210 20 L C 1.445 178.358 176.870 0.071 0.000 1.092 20 L CA 1.615 56.490 54.840 0.058 0.000 0.759 20 L CB -0.361 41.732 42.059 0.058 0.000 0.903 20 L HN 0.385 nan 8.230 nan 0.000 0.435 21 D N -0.037 120.402 120.400 0.064 0.000 2.894 21 D HA 0.031 4.671 4.640 0.000 0.000 0.248 21 D C 0.022 176.367 176.300 0.076 0.000 1.291 21 D CA -0.012 54.044 54.000 0.094 0.000 0.840 21 D CB 0.062 40.928 40.800 0.111 0.000 1.044 21 D HN -0.020 nan 8.370 nan 0.000 0.484 22 N N 0.917 119.649 118.700 0.054 0.000 2.664 22 N HA 0.007 4.747 4.740 0.000 0.000 0.257 22 N C 0.913 176.433 175.510 0.016 0.000 1.108 22 N CA -0.268 52.800 53.050 0.031 0.000 0.822 22 N CB 1.322 39.816 38.487 0.012 0.000 1.199 22 N HN 0.041 nan 8.380 nan 0.000 0.529 23 V N 3.473 123.403 119.914 0.026 0.000 2.282 23 V HA -0.271 3.849 4.120 0.000 0.000 0.249 23 V C 2.112 178.170 176.094 -0.060 0.000 1.057 23 V CA 2.327 64.638 62.300 0.018 0.000 1.032 23 V CB -0.103 31.736 31.823 0.026 0.000 0.645 23 V HN 0.667 nan 8.190 nan 0.000 0.447 24 Q N -0.854 118.906 119.800 -0.066 0.000 2.079 24 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 24 Q C 1.952 177.864 176.000 -0.147 0.000 0.974 24 Q CA 2.314 58.050 55.803 -0.112 0.000 0.840 24 Q CB -0.509 28.186 28.738 -0.073 0.000 0.898 24 Q HN 0.637 nan 8.270 nan 0.000 0.430 25 L N -0.140 121.024 121.223 -0.098 0.000 1.994 25 L HA -0.149 4.191 4.340 0.000 0.000 0.208 25 L C 1.870 178.658 176.870 -0.135 0.000 1.071 25 L CA 1.603 56.386 54.840 -0.095 0.000 0.745 25 L CB -0.786 41.245 42.059 -0.047 0.000 0.892 25 L HN 0.301 nan 8.230 nan 0.000 0.431 26 I N 0.052 120.552 120.570 -0.118 0.000 2.145 26 I HA -0.345 3.825 4.170 0.000 0.000 0.244 26 I C 2.581 178.469 176.117 -0.381 0.000 1.075 26 I CA 1.823 63.051 61.300 -0.121 0.000 1.332 26 I CB -1.250 36.762 38.000 0.020 0.000 1.033 26 I HN 0.550 nan 8.210 nan 0.000 0.410 27 E N 0.578 120.339 120.200 -0.732 0.000 2.077 27 E HA -0.260 4.090 4.350 0.000 0.000 0.193 27 E C 2.163 178.396 176.600 -0.612 0.000 0.989 27 E CA 1.272 56.877 56.400 -1.324 0.000 0.800 27 E CB 0.070 29.079 29.700 -1.152 0.000 0.746 27 E HN 0.559 nan 8.360 nan 0.000 0.452 28 Q N 0.127 119.709 119.800 -0.363 0.000 2.002 28 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 28 Q C 2.250 178.157 176.000 -0.155 0.000 0.988 28 Q CA 1.681 57.356 55.803 -0.213 0.000 0.843 28 Q CB -0.071 28.579 28.738 -0.146 0.000 0.908 28 Q HN 0.228 nan 8.270 nan 0.000 0.420 29 E N 0.222 120.343 120.200 -0.133 0.000 2.058 29 E HA -0.176 4.174 4.350 0.000 0.000 0.194 29 E C 2.016 178.589 176.600 -0.044 0.000 0.997 29 E CA 1.063 57.425 56.400 -0.063 0.000 0.801 29 E CB -0.206 29.473 29.700 -0.035 0.000 0.746 29 E HN 0.376 nan 8.360 nan 0.000 0.450 30 M N 0.838 120.393 119.600 -0.074 0.000 2.108 30 M HA -0.140 4.340 4.480 0.000 0.000 0.261 30 M C 2.068 178.381 176.300 0.021 0.000 1.066 30 M CA 1.366 56.678 55.300 0.021 0.000 1.107 30 M CB -0.778 31.930 32.600 0.181 0.000 1.356 30 M HN 0.037 nan 8.290 nan 0.000 0.406 31 K N -0.333 120.036 120.400 -0.052 0.000 2.057 31 K HA -0.221 4.099 4.320 0.000 0.000 0.207 31 K C 2.072 178.689 176.600 0.029 0.000 1.049 31 K CA 1.417 57.696 56.287 -0.013 0.000 0.931 31 K CB -0.208 32.250 32.500 -0.069 0.000 0.714 31 K HN 0.194 nan 8.250 nan 0.000 0.440 32 Q N 0.910 120.715 119.800 0.007 0.000 2.084 32 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 32 Q C 1.803 177.872 176.000 0.114 0.000 0.978 32 Q CA 1.871 57.706 55.803 0.054 0.000 0.844 32 Q CB -0.292 28.454 28.738 0.014 0.000 0.898 32 Q HN 0.299 nan 8.270 nan 0.000 0.426 33 A N 0.326 123.191 122.820 0.074 0.000 1.908 33 A HA -0.128 4.192 4.320 0.000 0.000 0.218 33 A C 2.300 179.931 177.584 0.079 0.000 1.181 33 A CA 2.037 54.119 52.037 0.075 0.000 0.627 33 A CB -1.234 17.801 19.000 0.058 0.000 0.818 33 A HN 0.534 nan 8.150 nan 0.000 0.445 34 A N -1.538 121.332 122.820 0.084 0.000 1.902 34 A HA -0.138 4.182 4.320 0.000 0.000 0.217 34 A C 2.147 179.785 177.584 0.090 0.000 1.181 34 A CA 1.727 53.808 52.037 0.075 0.000 0.623 34 A CB -0.854 18.193 19.000 0.077 0.000 0.818 34 A HN 0.738 nan 8.150 nan 0.000 0.443 35 Y N 0.927 121.229 120.300 0.003 0.000 2.165 35 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 35 Y C 2.347 178.249 175.900 0.005 0.000 1.155 35 Y CA 2.163 60.264 58.100 0.001 0.000 1.164 35 Y CB -0.074 38.384 38.460 -0.003 0.000 0.978 35 Y HN 0.344 nan 8.280 nan 0.000 0.513 36 E N -0.180 120.047 120.200 0.045 0.000 2.077 36 E HA -0.192 4.158 4.350 0.000 0.000 0.193 36 E C 2.398 178.950 176.600 -0.080 0.000 0.989 36 E CA 1.485 57.866 56.400 -0.032 0.000 0.800 36 E CB -0.765 28.966 29.700 0.052 0.000 0.746 36 E HN 0.599 nan 8.360 nan 0.000 0.452 37 S N -0.499 115.175 115.700 -0.043 0.000 2.507 37 S HA 0.027 4.497 4.470 0.000 0.000 0.235 37 S C 1.616 176.169 174.600 -0.078 0.000 0.988 37 S CA 1.016 59.191 58.200 -0.040 0.000 0.944 37 S CB -0.161 63.033 63.200 -0.010 0.000 0.762 37 S HN 0.354 nan 8.310 nan 0.000 0.526 38 G N 0.405 109.119 108.800 -0.143 0.000 2.136 38 G HA2 -0.023 3.937 3.960 0.000 0.000 0.242 38 G HA3 -0.023 3.937 3.960 0.000 0.000 0.242 38 G C 0.156 174.997 174.900 -0.098 0.000 0.989 38 G CA 0.033 45.032 45.100 -0.168 0.000 0.682 38 G HN 1.255 nan 8.290 nan 0.000 0.522 39 A N -0.488 122.296 122.820 -0.060 0.000 2.264 39 A HA 0.858 5.178 4.320 0.000 0.000 0.304 39 A C 0.515 178.099 177.584 -0.000 0.000 1.100 39 A CA 0.527 52.550 52.037 -0.023 0.000 0.839 39 A CB 0.851 19.846 19.000 -0.008 0.000 1.121 39 A HN 0.738 nan 8.150 nan 0.000 0.496 40 T N 1.833 116.392 114.554 0.009 0.000 2.767 40 T HA 0.441 4.791 4.350 0.000 0.000 0.284 40 T C 0.032 174.749 174.700 0.029 0.000 0.973 40 T CA 0.080 62.195 62.100 0.026 0.000 0.996 40 T CB 0.334 69.212 68.868 0.017 0.000 0.927 40 T HN 0.406 nan 8.240 nan 0.000 0.456 41 I N 3.664 124.260 120.570 0.043 0.000 2.416 41 I HA 0.079 4.249 4.170 0.000 0.000 0.288 41 I C 1.212 177.346 176.117 0.028 0.000 1.051 41 I CA -0.166 61.157 61.300 0.038 0.000 1.375 41 I CB 1.248 39.277 38.000 0.048 0.000 1.407 41 I HN 0.494 nan 8.210 nan 0.000 0.516 42 V N 4.154 124.081 119.914 0.021 0.000 2.492 42 V HA 0.031 4.151 4.120 0.000 0.000 0.241 42 V C 0.807 176.911 176.094 0.017 0.000 1.041 42 V CA 1.151 63.460 62.300 0.015 0.000 1.057 42 V CB 0.213 32.041 31.823 0.008 0.000 0.711 42 V HN 0.867 nan 8.190 nan 0.000 0.468 43 T N -0.873 113.694 114.554 0.022 0.000 2.786 43 T HA 0.537 4.887 4.350 0.000 0.000 0.316 43 T C -1.723 173.004 174.700 0.045 0.000 1.503 43 T CA 0.156 62.272 62.100 0.027 0.000 1.019 43 T CB 1.871 70.750 68.868 0.017 0.000 1.415 43 T HN 0.451 nan 8.240 nan 0.000 0.496 44 S N 0.768 116.506 115.700 0.062 0.000 2.546 44 S HA 0.715 5.186 4.470 0.000 0.000 0.272 44 S C -1.016 173.652 174.600 0.113 0.000 1.140 44 S CA -0.696 57.580 58.200 0.127 0.000 0.920 44 S CB 1.821 65.151 63.200 0.218 0.000 1.083 44 S HN 0.883 nan 8.310 nan 0.000 0.476 45 T N 2.815 117.398 114.554 0.048 0.000 3.031 45 T HA 0.636 4.986 4.350 0.000 0.000 0.305 45 T C -1.763 172.725 174.700 -0.353 0.000 0.985 45 T CA -0.367 61.688 62.100 -0.076 0.000 1.008 45 T CB 0.043 68.898 68.868 -0.022 0.000 1.005 45 T HN 0.532 nan 8.240 nan 0.000 0.444 46 F N 4.224 123.863 119.950 -0.517 0.000 2.508 46 F HA 0.625 5.152 4.527 0.000 0.000 0.325 46 F C 0.676 175.974 175.800 -0.837 0.000 1.090 46 F CA -0.853 56.840 58.000 -0.512 0.000 0.945 46 F CB 1.714 40.559 39.000 -0.258 0.000 1.156 46 F HN 0.499 nan 8.300 nan 0.000 0.463 47 H N 1.422 120.438 119.070 -0.091 0.000 2.717 47 H HA 0.345 4.901 4.556 0.000 0.000 0.366 47 H C -0.959 174.239 175.328 -0.217 0.000 1.132 47 H CA -0.943 54.994 56.048 -0.186 0.000 1.180 47 H CB 2.509 32.064 29.762 -0.345 0.000 1.678 47 H HN 0.489 nan 8.280 nan 0.000 0.537 48 R N 3.002 123.486 120.500 -0.027 0.000 2.233 48 R HA 0.200 4.540 4.340 0.000 0.000 0.334 48 R C -0.712 175.612 176.300 0.040 0.000 1.037 48 R CA -0.540 55.565 56.100 0.007 0.000 0.920 48 R CB -0.051 30.277 30.300 0.047 0.000 1.137 48 R HN 0.192 nan 8.270 nan 0.000 0.492 49 F N 3.632 123.627 119.950 0.074 0.000 2.485 49 F HA 0.111 4.638 4.527 0.000 0.000 0.327 49 F C 0.202 176.012 175.800 0.018 0.000 1.203 49 F CA -0.137 57.887 58.000 0.041 0.000 1.295 49 F CB 0.501 39.522 39.000 0.036 0.000 1.191 49 F HN 0.309 nan 8.300 nan 0.000 0.588 50 L N 1.858 123.229 121.223 0.246 0.000 2.362 50 L HA 0.562 4.902 4.340 0.000 0.000 0.275 50 L C -1.598 175.260 176.870 -0.021 0.000 0.998 50 L CA -1.494 53.385 54.840 0.064 0.000 0.820 50 L CB -0.164 41.920 42.059 0.042 0.000 1.270 50 L HN 0.359 nan 8.230 nan 0.000 0.415 51 P HA 0.039 nan 4.420 nan 0.000 0.196 51 P C -0.307 176.881 177.300 -0.186 0.000 1.130 51 P CA 0.709 63.640 63.100 -0.282 0.000 0.860 51 P CB -0.030 31.316 31.700 -0.590 0.000 0.705 52 Y N 0.122 120.462 120.300 0.066 0.000 2.359 52 Y HA 0.488 5.039 4.550 0.000 0.000 0.330 52 Y C 1.353 177.317 175.900 0.107 0.000 1.143 52 Y CA 0.496 58.641 58.100 0.075 0.000 1.318 52 Y CB 0.215 38.708 38.460 0.055 0.000 1.234 52 Y HN 0.542 nan 8.280 nan 0.000 0.522 53 G N 0.467 109.437 108.800 0.284 0.000 2.307 53 G HA2 0.354 4.314 3.960 0.000 0.000 0.348 53 G HA3 0.354 4.314 3.960 0.000 0.000 0.348 53 G C -2.314 172.732 174.900 0.243 0.000 1.603 53 G CA -1.028 44.232 45.100 0.267 0.000 0.961 53 G HN 0.560 nan 8.290 nan 0.000 0.686 54 V N 0.559 120.592 119.914 0.199 0.000 2.760 54 V HA 0.877 4.997 4.120 0.000 0.000 0.309 54 V C 0.016 176.154 176.094 0.074 0.000 1.077 54 V CA -0.752 61.617 62.300 0.114 0.000 0.910 54 V CB 2.239 34.133 31.823 0.119 0.000 1.008 54 V HN 1.070 nan 8.190 nan 0.000 0.424 55 S N 1.580 117.232 115.700 -0.080 0.000 2.571 55 S HA 0.918 5.388 4.470 0.000 0.000 0.284 55 S C -0.102 174.315 174.600 -0.304 0.000 1.128 55 S CA -0.360 57.750 58.200 -0.150 0.000 0.970 55 S CB 1.974 65.024 63.200 -0.250 0.000 1.039 55 S HN 1.301 nan 8.310 nan 0.000 0.485 56 G N 0.514 109.000 108.800 -0.523 0.000 2.703 56 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 56 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 56 G C -2.000 172.251 174.900 -1.082 0.000 1.451 56 G CA -0.531 43.742 45.100 -1.379 0.000 0.869 56 G HN 0.792 nan 8.290 nan 0.000 0.516 57 V N 0.416 119.744 119.914 -0.975 0.000 2.841 57 V HA 0.812 4.932 4.120 0.000 0.000 0.310 57 V C -1.276 174.688 176.094 -0.216 0.000 1.090 57 V CA -0.674 61.372 62.300 -0.423 0.000 0.930 57 V CB 2.130 33.816 31.823 -0.228 0.000 1.014 57 V HN 0.808 nan 8.190 nan 0.000 0.425 58 V N 6.738 126.623 119.914 -0.049 0.000 2.380 58 V HA 0.422 4.542 4.120 0.000 0.000 0.286 58 V C -0.166 175.934 176.094 0.009 0.000 1.015 58 V CA -0.591 61.742 62.300 0.054 0.000 0.834 58 V CB 1.650 33.554 31.823 0.135 0.000 1.009 58 V HN 0.728 nan 8.190 nan 0.000 0.428 59 V N 6.893 126.809 119.914 0.004 0.000 2.530 59 V HA 0.459 4.579 4.120 0.000 0.000 0.282 59 V C 0.292 176.388 176.094 0.004 0.000 1.048 59 V CA 0.012 62.307 62.300 -0.008 0.000 0.997 59 V CB 0.972 32.790 31.823 -0.009 0.000 0.987 59 V HN 0.795 nan 8.190 nan 0.000 0.477 60 I N 0.000 120.567 120.570 -0.005 0.000 0.000 60 I HA 0.000 4.170 4.170 0.000 0.000 0.000 60 I CA 0.000 61.300 61.300 0.001 0.000 0.000 60 I CB 0.000 38.000 38.000 0.001 0.000 0.000 60 I HN 0.000 nan 8.210 nan 0.000 0.000