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 3d5d_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.115 nan 4.420 nan 0.000 0.270 2 P C 0.194 177.491 177.300 -0.005 0.000 1.221 2 P CA 0.198 63.296 63.100 -0.004 0.000 0.788 2 P CB 0.655 32.353 31.700 -0.003 0.000 0.904 3 R N 0.232 120.729 120.500 -0.005 0.000 2.873 3 R HA 0.175 4.515 4.340 -0.000 0.000 0.267 3 R C 0.014 176.310 176.300 -0.007 0.000 1.009 3 R CA 0.207 56.304 56.100 -0.006 0.000 1.152 3 R CB -0.145 30.151 30.300 -0.006 0.000 1.047 3 R HN 0.472 nan 8.270 nan 0.000 0.470 4 L N 2.310 123.528 121.223 -0.009 0.000 2.529 4 L HA 0.254 4.594 4.340 -0.000 0.000 0.260 4 L C -0.388 176.475 176.870 -0.012 0.000 0.997 4 L CA -0.441 54.393 54.840 -0.010 0.000 0.885 4 L CB 1.545 43.598 42.059 -0.011 0.000 1.185 4 L HN 0.507 nan 8.230 nan 0.000 0.442 5 K N 2.898 123.291 120.400 -0.012 0.000 2.322 5 K HA 0.539 4.859 4.320 -0.000 0.000 0.283 5 K C -1.092 175.498 176.600 -0.017 0.000 1.042 5 K CA -0.262 56.017 56.287 -0.014 0.000 0.958 5 K CB 1.047 33.540 32.500 -0.012 0.000 0.984 5 K HN 0.312 nan 8.250 nan 0.000 0.473 6 V N 4.259 124.160 119.914 -0.021 0.000 2.569 6 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 6 V C -0.839 175.238 176.094 -0.029 0.000 1.044 6 V CA -0.960 61.324 62.300 -0.027 0.000 0.874 6 V CB 1.500 33.303 31.823 -0.033 0.000 1.002 6 V HN 0.768 nan 8.190 nan 0.000 0.424 7 K N 4.515 124.897 120.400 -0.030 0.000 2.339 7 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 7 K C -0.718 175.859 176.600 -0.040 0.000 0.986 7 K CA -0.731 55.538 56.287 -0.030 0.000 0.866 7 K CB 1.501 33.987 32.500 -0.023 0.000 1.103 7 K HN 0.662 nan 8.250 nan 0.000 0.441 8 L N 7.146 128.343 121.223 -0.044 0.000 2.477 8 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 8 L C 0.381 177.222 176.870 -0.048 0.000 1.157 8 L CA 0.587 55.394 54.840 -0.056 0.000 0.889 8 L CB 0.900 42.926 42.059 -0.055 0.000 1.158 8 L HN 0.771 nan 8.230 nan 0.000 0.473 9 V N 1.803 121.684 119.914 -0.055 0.000 3.480 9 V HA 0.367 4.487 4.120 -0.000 0.000 0.263 9 V C 0.690 176.757 176.094 -0.044 0.000 1.442 9 V CA -0.197 62.079 62.300 -0.040 0.000 1.053 9 V CB 0.298 32.104 31.823 -0.029 0.000 0.846 9 V HN 0.654 nan 8.190 nan 0.000 0.440 10 K N 2.523 122.879 120.400 -0.073 0.000 2.449 10 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 10 K C -0.115 176.401 176.600 -0.141 0.000 0.989 10 K CA 0.087 56.321 56.287 -0.088 0.000 0.916 10 K CB 1.690 34.136 32.500 -0.091 0.000 1.136 10 K HN 0.402 nan 8.250 nan 0.000 0.439 11 S N 4.529 120.175 115.700 -0.090 0.000 2.593 11 S HA 0.025 4.495 4.470 -0.000 0.000 0.300 11 S C -1.109 173.393 174.600 -0.163 0.000 1.267 11 S CA -0.659 57.491 58.200 -0.082 0.000 1.065 11 S CB 0.530 63.721 63.200 -0.015 0.000 0.807 11 S HN 0.473 nan 8.310 nan 0.000 0.499 12 P HA 0.101 nan 4.420 nan 0.000 0.245 12 P C 0.154 177.504 177.300 0.084 0.000 1.206 12 P CA -0.028 62.982 63.100 -0.149 0.000 0.781 12 P CB -0.047 31.604 31.700 -0.082 0.000 0.994 13 I N 1.425 122.049 120.570 0.089 0.000 2.769 13 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 13 I C 1.766 178.014 176.117 0.218 0.000 1.173 13 I CA 1.506 62.881 61.300 0.126 0.000 1.389 13 I CB -1.232 36.813 38.000 0.075 0.000 1.404 13 I HN 0.263 nan 8.210 nan 0.000 0.544 14 G N 5.391 114.302 108.800 0.186 0.000 2.201 14 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.212 14 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.212 14 G C -0.058 174.885 174.900 0.073 0.000 0.994 14 G CA -0.548 44.622 45.100 0.116 0.000 0.644 14 G HN 0.449 nan 8.290 nan 0.000 0.508 15 Y N 1.027 121.343 120.300 0.027 0.000 2.403 15 Y HA 0.586 5.136 4.550 0.000 0.000 0.323 15 Y C -1.686 174.232 175.900 0.031 0.000 1.226 15 Y CA -2.424 55.699 58.100 0.038 0.000 1.235 15 Y CB 0.600 39.099 38.460 0.065 0.000 1.248 15 Y HN -0.071 nan 8.280 nan 0.000 0.489 16 P HA -0.100 nan 4.420 nan 0.000 0.266 16 P C 0.814 178.170 177.300 0.093 0.000 1.186 16 P CA 0.034 63.190 63.100 0.093 0.000 0.767 16 P CB 0.801 32.553 31.700 0.087 0.000 0.820 17 K N 3.336 123.772 120.400 0.059 0.000 2.032 17 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 17 K C 1.342 177.969 176.600 0.044 0.000 1.048 17 K CA 2.404 58.720 56.287 0.047 0.000 0.927 17 K CB -0.839 31.680 32.500 0.032 0.000 0.712 17 K HN 0.610 nan 8.250 nan 0.000 0.441 18 D N 0.462 120.888 120.400 0.043 0.000 2.149 18 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 18 D C 1.759 178.082 176.300 0.039 0.000 1.001 18 D CA 1.585 55.607 54.000 0.037 0.000 0.849 18 D CB -0.646 40.177 40.800 0.037 0.000 0.939 18 D HN 0.425 nan 8.370 nan 0.000 0.449 19 Q N 0.431 120.267 119.800 0.060 0.000 2.079 19 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 19 Q C 2.368 178.380 176.000 0.020 0.000 0.974 19 Q CA 1.186 57.020 55.803 0.052 0.000 0.840 19 Q CB -0.092 28.713 28.738 0.110 0.000 0.898 19 Q HN 0.374 nan 8.270 nan 0.000 0.430 20 K N 0.749 121.170 120.400 0.035 0.000 2.044 20 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 20 K C 2.134 178.737 176.600 0.004 0.000 1.049 20 K CA 1.423 57.720 56.287 0.016 0.000 0.927 20 K CB -0.300 32.218 32.500 0.029 0.000 0.713 20 K HN 0.158 nan 8.250 nan 0.000 0.443 21 A N 1.366 124.192 122.820 0.010 0.000 1.972 21 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 21 A C 2.340 179.922 177.584 -0.003 0.000 1.169 21 A CA 1.798 53.838 52.037 0.005 0.000 0.635 21 A CB -0.661 18.344 19.000 0.009 0.000 0.810 21 A HN 0.366 nan 8.150 nan 0.000 0.446 22 A N -0.539 122.278 122.820 -0.005 0.000 1.902 22 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 22 A C 1.704 179.273 177.584 -0.025 0.000 1.181 22 A CA 1.539 53.567 52.037 -0.015 0.000 0.623 22 A CB -0.478 18.511 19.000 -0.020 0.000 0.818 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 L N -0.503 120.700 121.223 -0.032 0.000 2.675 23 L HA 0.057 4.397 4.340 -0.000 0.000 0.238 23 L C 1.995 178.850 176.870 -0.025 0.000 1.155 23 L CA 1.515 56.333 54.840 -0.038 0.000 0.881 23 L CB -0.468 41.562 42.059 -0.049 0.000 1.008 23 L HN 0.519 nan 8.230 nan 0.000 0.443 24 K N -0.662 119.728 120.400 -0.017 0.000 2.240 24 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 24 K C 2.139 178.733 176.600 -0.011 0.000 1.053 24 K CA 0.765 57.045 56.287 -0.012 0.000 0.973 24 K CB 0.091 32.587 32.500 -0.007 0.000 0.924 24 K HN 0.123 nan 8.250 nan 0.000 0.477 25 A N 1.382 124.196 122.820 -0.011 0.000 1.972 25 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 25 A C 1.911 179.488 177.584 -0.013 0.000 1.169 25 A CA 1.154 53.185 52.037 -0.010 0.000 0.635 25 A CB -0.459 18.536 19.000 -0.008 0.000 0.810 25 A HN 0.322 nan 8.150 nan 0.000 0.446 26 L N -1.478 119.734 121.223 -0.018 0.000 2.416 26 L HA 0.226 4.566 4.340 -0.000 0.000 0.216 26 L C 1.336 178.194 176.870 -0.020 0.000 1.098 26 L CA 0.398 55.226 54.840 -0.021 0.000 0.840 26 L CB -0.507 41.535 42.059 -0.029 0.000 0.981 26 L HN 0.532 nan 8.230 nan 0.000 0.462 27 G N 1.897 110.685 108.800 -0.019 0.000 2.502 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.273 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.273 27 G C -0.813 174.075 174.900 -0.021 0.000 1.021 27 G CA -0.372 44.717 45.100 -0.017 0.000 1.333 27 G HN 0.103 nan 8.290 nan 0.000 0.508 28 L N 2.033 123.241 121.223 -0.025 0.000 2.377 28 L HA 0.537 4.877 4.340 -0.000 0.000 0.270 28 L C 1.513 178.368 176.870 -0.025 0.000 0.991 28 L CA -0.918 53.906 54.840 -0.028 0.000 0.851 28 L CB 1.244 43.280 42.059 -0.038 0.000 1.218 28 L HN 0.339 nan 8.230 nan 0.000 0.420 29 R N 2.180 122.668 120.500 -0.020 0.000 2.082 29 R HA 0.156 4.496 4.340 -0.000 0.000 0.218 29 R C 0.809 177.098 176.300 -0.018 0.000 1.171 29 R CA 0.919 57.009 56.100 -0.016 0.000 0.914 29 R CB -0.181 30.111 30.300 -0.012 0.000 0.806 29 R HN 0.585 nan 8.270 nan 0.000 0.453 30 R N 0.420 120.910 120.500 -0.017 0.000 2.603 30 R HA 0.394 4.734 4.340 -0.000 0.000 0.225 30 R C 0.346 176.633 176.300 -0.021 0.000 1.300 30 R CA -0.865 55.225 56.100 -0.016 0.000 1.075 30 R CB -0.098 30.195 30.300 -0.012 0.000 1.663 30 R HN 0.002 nan 8.270 nan 0.000 0.546 31 L N 0.745 121.956 121.223 -0.019 0.000 2.456 31 L HA 0.029 4.369 4.340 -0.000 0.000 0.257 31 L C 0.060 176.918 176.870 -0.020 0.000 1.162 31 L CA 0.503 55.330 54.840 -0.022 0.000 0.808 31 L CB 0.373 42.422 42.059 -0.017 0.000 1.136 31 L HN 0.665 nan 8.230 nan 0.000 0.466 32 Q N 0.758 120.545 119.800 -0.022 0.000 2.437 32 Q HA -0.290 4.050 4.340 -0.000 0.000 0.274 32 Q C -0.398 175.591 176.000 -0.018 0.000 1.165 32 Q CA 1.002 56.794 55.803 -0.018 0.000 0.925 32 Q CB -1.837 26.892 28.738 -0.013 0.000 1.327 32 Q HN 0.771 nan 8.270 nan 0.000 0.505 33 Q N 0.795 120.583 119.800 -0.021 0.000 2.257 33 Q HA 0.180 4.520 4.340 -0.000 0.000 0.255 33 Q C -0.127 175.860 176.000 -0.020 0.000 0.920 33 Q CA -0.320 55.471 55.803 -0.019 0.000 0.927 33 Q CB 0.904 29.630 28.738 -0.020 0.000 1.229 33 Q HN 0.059 nan 8.270 nan 0.000 0.433 34 E N 2.571 122.761 120.200 -0.017 0.000 2.374 34 E HA 0.273 4.623 4.350 -0.000 0.000 0.260 34 E C -0.512 176.078 176.600 -0.017 0.000 1.101 34 E CA -0.189 56.201 56.400 -0.016 0.000 0.907 34 E CB 1.021 30.713 29.700 -0.013 0.000 1.014 34 E HN 0.407 nan 8.360 nan 0.000 0.427 35 R N 0.418 120.907 120.500 -0.017 0.000 3.072 35 R HA 0.164 4.504 4.340 -0.000 0.000 0.293 35 R C -2.097 174.193 176.300 -0.016 0.000 1.210 35 R CA -0.121 55.968 56.100 -0.017 0.000 1.121 35 R CB 0.205 30.492 30.300 -0.021 0.000 1.286 35 R HN 0.237 nan 8.270 nan 0.000 0.393 36 V N 6.351 126.257 119.914 -0.013 0.000 2.192 36 V HA 0.362 4.482 4.120 -0.000 0.000 0.264 36 V C 0.611 176.698 176.094 -0.011 0.000 1.155 36 V CA -0.517 61.776 62.300 -0.012 0.000 1.005 36 V CB 0.283 32.100 31.823 -0.010 0.000 1.201 36 V HN 0.593 nan 8.190 nan 0.000 0.468 37 L N 1.233 122.449 121.223 -0.012 0.000 2.479 37 L HA 0.458 4.798 4.340 -0.000 0.000 0.249 37 L C 0.873 177.737 176.870 -0.009 0.000 1.178 37 L CA -0.586 54.247 54.840 -0.011 0.000 0.811 37 L CB 0.888 42.940 42.059 -0.012 0.000 1.187 37 L HN 0.399 nan 8.230 nan 0.000 0.480 38 E N -0.213 119.983 120.200 -0.008 0.000 2.405 38 E HA 0.024 4.374 4.350 -0.000 0.000 0.253 38 E C -0.655 175.941 176.600 -0.007 0.000 1.257 38 E CA -0.031 56.365 56.400 -0.007 0.000 0.960 38 E CB 0.313 30.009 29.700 -0.005 0.000 1.077 38 E HN 0.334 nan 8.360 nan 0.000 0.512 39 D N 0.286 120.682 120.400 -0.006 0.000 3.088 39 D HA 0.098 4.738 4.640 -0.000 0.000 0.310 39 D C -1.039 175.258 176.300 -0.004 0.000 1.351 39 D CA -0.289 53.708 54.000 -0.005 0.000 0.921 39 D CB -0.447 40.350 40.800 -0.005 0.000 1.045 39 D HN 0.357 nan 8.370 nan 0.000 0.504 40 T N -1.650 112.901 114.554 -0.004 0.000 2.889 40 T HA 0.317 4.667 4.350 -0.000 0.000 0.291 40 T C -1.589 173.110 174.700 -0.003 0.000 0.995 40 T CA -1.586 60.512 62.100 -0.003 0.000 1.092 40 T CB 1.768 70.634 68.868 -0.003 0.000 0.954 40 T HN -0.163 nan 8.240 nan 0.000 0.506 41 P HA -0.148 nan 4.420 nan 0.000 0.217 41 P C 1.494 178.794 177.300 -0.001 0.000 1.148 41 P CA 1.557 64.656 63.100 -0.001 0.000 0.834 41 P CB -0.152 31.548 31.700 -0.000 0.000 0.783 42 A N -0.301 122.518 122.820 -0.002 0.000 1.825 42 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 42 A C 2.088 179.670 177.584 -0.003 0.000 1.206 42 A CA 1.402 53.438 52.037 -0.002 0.000 0.609 42 A CB -1.539 17.460 19.000 -0.002 0.000 0.851 42 A HN -0.015 nan 8.150 nan 0.000 0.445 43 I N 0.343 120.910 120.570 -0.005 0.000 2.236 43 I HA -0.279 3.891 4.170 -0.000 0.000 0.249 43 I C 2.534 178.645 176.117 -0.009 0.000 1.102 43 I CA 1.607 62.902 61.300 -0.008 0.000 1.365 43 I CB -1.474 36.521 38.000 -0.009 0.000 1.051 43 I HN 0.373 nan 8.210 nan 0.000 0.420 44 R N 0.481 120.977 120.500 -0.007 0.000 2.097 44 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 44 R C 2.467 178.763 176.300 -0.007 0.000 1.135 44 R CA 1.686 57.782 56.100 -0.007 0.000 0.934 44 R CB -1.139 29.159 30.300 -0.004 0.000 0.846 44 R HN 0.464 nan 8.270 nan 0.000 0.431 45 G N 0.961 109.759 108.800 -0.003 0.000 2.649 45 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.220 45 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.220 45 G C 1.087 175.985 174.900 -0.003 0.000 1.189 45 G CA 1.709 46.809 45.100 -0.000 0.000 0.777 45 G HN 0.424 nan 8.290 nan 0.000 0.602 46 N N -0.263 118.432 118.700 -0.008 0.000 2.018 46 N HA -0.145 4.595 4.740 -0.000 0.000 0.196 46 N C 2.308 177.800 175.510 -0.029 0.000 1.043 46 N CA 1.667 54.707 53.050 -0.015 0.000 0.856 46 N CB -0.258 38.219 38.487 -0.017 0.000 1.042 46 N HN 0.182 nan 8.380 nan 0.000 0.423 47 V N 1.315 121.211 119.914 -0.031 0.000 2.370 47 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 47 V C 2.217 178.284 176.094 -0.046 0.000 1.068 47 V CA 1.912 64.186 62.300 -0.043 0.000 1.061 47 V CB -0.701 31.103 31.823 -0.032 0.000 0.656 47 V HN 0.435 nan 8.190 nan 0.000 0.455 48 E N 0.319 120.505 120.200 -0.023 0.000 2.028 48 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 48 E C 1.967 178.566 176.600 -0.001 0.000 0.988 48 E CA 1.063 57.458 56.400 -0.008 0.000 0.799 48 E CB -0.051 29.653 29.700 0.006 0.000 0.755 48 E HN 0.384 nan 8.360 nan 0.000 0.447 49 K N 0.515 120.917 120.400 0.003 0.000 2.574 49 K HA -0.048 4.272 4.320 -0.000 0.000 0.193 49 K C 1.372 177.962 176.600 -0.017 0.000 1.035 49 K CA 0.830 57.138 56.287 0.035 0.000 0.982 49 K CB 0.450 32.972 32.500 0.037 0.000 0.795 49 K HN 0.330 nan 8.250 nan 0.000 0.491 50 V N -4.891 114.931 119.914 -0.153 0.000 3.261 50 V HA 0.402 4.522 4.120 -0.000 0.000 0.330 50 V C 1.510 177.332 176.094 -0.452 0.000 1.461 50 V CA 0.275 62.329 62.300 -0.409 0.000 1.127 50 V CB 0.246 31.919 31.823 -0.250 0.000 1.044 50 V HN -0.031 nan 8.190 nan 0.000 0.499 51 A N 1.811 124.483 122.820 -0.247 0.000 1.948 51 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 51 A C 1.856 179.364 177.584 -0.127 0.000 1.177 51 A CA 2.488 54.450 52.037 -0.125 0.000 0.636 51 A CB -1.026 17.965 19.000 -0.015 0.000 0.815 51 A HN 1.102 nan 8.150 nan 0.000 0.449 52 H N -1.611 117.448 119.070 -0.018 0.000 2.563 52 H HA 0.331 4.887 4.556 -0.000 0.000 0.272 52 H C 1.045 176.338 175.328 -0.059 0.000 1.005 52 H CA 0.966 57.003 56.048 -0.018 0.000 1.171 52 H CB -0.363 29.408 29.762 0.015 0.000 1.351 52 H HN 0.436 nan 8.280 nan 0.000 0.602 53 L N 0.115 121.175 121.223 -0.273 0.000 2.840 53 L HA 0.263 4.603 4.340 -0.000 0.000 0.249 53 L C -0.238 176.546 176.870 -0.145 0.000 1.119 53 L CA -0.303 54.405 54.840 -0.220 0.000 0.930 53 L CB 1.042 42.902 42.059 -0.332 0.000 1.295 53 L HN 0.255 nan 8.230 nan 0.000 0.534 54 V N -2.732 117.104 119.914 -0.130 0.000 2.686 54 V HA 0.576 4.696 4.120 -0.000 0.000 0.306 54 V C -0.568 175.491 176.094 -0.059 0.000 1.065 54 V CA -0.869 61.379 62.300 -0.087 0.000 0.894 54 V CB 2.245 34.014 31.823 -0.091 0.000 1.004 54 V HN 0.022 nan 8.190 nan 0.000 0.424 55 R N 2.904 123.381 120.500 -0.039 0.000 2.220 55 R HA 0.519 4.859 4.340 -0.000 0.000 0.340 55 R C -0.325 175.961 176.300 -0.023 0.000 1.076 55 R CA -0.344 55.741 56.100 -0.025 0.000 0.920 55 R CB 1.135 31.425 30.300 -0.017 0.000 1.062 55 R HN 0.784 nan 8.270 nan 0.000 0.469 56 V N 3.255 123.156 119.914 -0.021 0.000 2.963 56 V HA 0.095 4.215 4.120 -0.000 0.000 0.306 56 V C 0.743 176.829 176.094 -0.013 0.000 1.077 56 V CA 0.064 62.353 62.300 -0.019 0.000 1.124 56 V CB 0.807 32.620 31.823 -0.017 0.000 0.987 56 V HN 0.527 nan 8.190 nan 0.000 0.487 57 E N 1.561 121.753 120.200 -0.012 0.000 2.263 57 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 57 E C -1.401 175.194 176.600 -0.008 0.000 0.884 57 E CA -0.615 55.780 56.400 -0.009 0.000 0.766 57 E CB 2.260 31.955 29.700 -0.010 0.000 1.196 57 E HN 0.381 nan 8.360 nan 0.000 0.416 58 V N 3.552 123.462 119.914 -0.006 0.000 2.372 58 V HA 0.213 4.333 4.120 -0.000 0.000 0.261 58 V C 0.396 176.487 176.094 -0.005 0.000 1.055 58 V CA -0.233 62.064 62.300 -0.005 0.000 0.930 58 V CB 0.590 32.411 31.823 -0.004 0.000 1.031 58 V HN 0.376 nan 8.190 nan 0.000 0.479 59 V N 0.000 119.911 119.914 -0.005 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 59 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000