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 3bid_1_C DATA FIRST_RESID 2 DATA SEQUENCE YFEIYKDAKG EYRWRLKAAN HEIIAQGEGY TSKQNCQHAV DLLKSTTAAT DATA SEQUENCE PVKEVLE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.837 175.900 -0.104 0.000 1.272 2 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 2 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 3 F N 1.552 121.571 119.950 0.114 0.000 2.377 3 F HA 0.590 5.117 4.527 0.001 0.000 0.328 3 F C 0.232 176.152 175.800 0.199 0.000 1.094 3 F CA -0.263 57.782 58.000 0.074 0.000 1.093 3 F CB 1.663 40.672 39.000 0.016 0.000 1.214 3 F HN 0.627 nan 8.300 nan 0.000 0.518 4 E N 2.963 123.422 120.200 0.433 0.000 2.260 4 E HA 0.438 4.788 4.350 0.001 0.000 0.266 4 E C -1.476 175.396 176.600 0.454 0.000 0.887 4 E CA -0.417 56.218 56.400 0.393 0.000 0.777 4 E CB 1.286 31.169 29.700 0.305 0.000 1.205 4 E HN 0.494 nan 8.360 nan 0.000 0.414 5 I N 5.714 126.499 120.570 0.358 0.000 2.354 5 I HA 0.369 4.539 4.170 0.001 0.000 0.292 5 I C -0.684 175.641 176.117 0.347 0.000 0.989 5 I CA -0.709 60.773 61.300 0.304 0.000 1.188 5 I CB 0.478 38.557 38.000 0.131 0.000 1.342 5 I HN 0.493 nan 8.210 nan 0.000 0.457 6 Y N 4.200 124.630 120.300 0.217 0.000 2.715 6 Y HA 0.606 5.156 4.550 0.001 0.000 0.331 6 Y C -1.181 174.917 175.900 0.330 0.000 1.197 6 Y CA -1.741 56.498 58.100 0.233 0.000 1.079 6 Y CB 1.057 39.608 38.460 0.152 0.000 1.298 6 Y HN 0.350 nan 8.280 nan 0.000 0.477 7 K N 2.181 122.759 120.400 0.297 0.000 2.307 7 K HA 0.275 4.596 4.320 0.001 0.000 0.263 7 K C -0.939 175.716 176.600 0.092 0.000 0.973 7 K CA -0.689 55.617 56.287 0.032 0.000 0.846 7 K CB 0.816 33.275 32.500 -0.068 0.000 1.100 7 K HN 0.864 nan 8.250 nan 0.000 0.438 8 D N 3.600 123.977 120.400 -0.039 0.000 2.398 8 D HA 0.042 4.683 4.640 0.001 0.000 0.264 8 D C 0.905 177.216 176.300 0.019 0.000 1.263 8 D CA -0.093 53.945 54.000 0.063 0.000 1.037 8 D CB 0.324 41.125 40.800 0.001 0.000 1.101 8 D HN 0.443 nan 8.370 nan 0.000 0.551 9 A N -0.345 122.489 122.820 0.024 0.000 1.897 9 A HA -0.140 4.181 4.320 0.001 0.000 0.215 9 A C 1.984 179.553 177.584 -0.025 0.000 1.181 9 A CA 1.231 53.270 52.037 0.003 0.000 0.620 9 A CB -0.639 18.366 19.000 0.008 0.000 0.821 9 A HN 0.585 nan 8.150 nan 0.000 0.443 10 K N -1.262 119.116 120.400 -0.037 0.000 2.515 10 K HA 0.094 4.415 4.320 0.001 0.000 0.196 10 K C 1.292 177.848 176.600 -0.075 0.000 1.038 10 K CA 0.549 56.807 56.287 -0.050 0.000 0.967 10 K CB -0.173 32.297 32.500 -0.051 0.000 0.780 10 K HN 0.693 nan 8.250 nan 0.000 0.483 11 G N 1.276 110.015 108.800 -0.101 0.000 2.258 11 G HA2 -0.275 3.685 3.960 0.001 0.000 0.233 11 G HA3 -0.275 3.685 3.960 0.001 0.000 0.233 11 G C -0.091 174.642 174.900 -0.277 0.000 1.006 11 G CA -0.093 44.910 45.100 -0.162 0.000 0.620 11 G HN 0.387 nan 8.290 nan 0.000 0.511 12 E N -0.242 119.834 120.200 -0.208 0.000 2.409 12 E HA 0.447 4.798 4.350 0.001 0.000 0.257 12 E C -0.400 176.039 176.600 -0.269 0.000 1.150 12 E CA -0.265 56.011 56.400 -0.207 0.000 0.942 12 E CB 0.479 30.127 29.700 -0.088 0.000 0.979 12 E HN 0.333 nan 8.360 nan 0.000 0.447 13 Y N 0.376 120.669 120.300 -0.013 0.000 2.376 13 Y HA 0.360 4.911 4.550 0.001 0.000 0.325 13 Y C 0.533 176.401 175.900 -0.052 0.000 1.199 13 Y CA -0.340 57.727 58.100 -0.055 0.000 1.206 13 Y CB 1.211 39.671 38.460 0.000 0.000 1.229 13 Y HN 0.459 nan 8.280 nan 0.000 0.480 14 R N 1.070 121.553 120.500 -0.029 0.000 2.747 14 R HA 0.542 4.883 4.340 0.001 0.000 0.272 14 R C -1.782 174.497 176.300 -0.035 0.000 1.032 14 R CA -1.152 54.903 56.100 -0.075 0.000 0.896 14 R CB 1.914 32.045 30.300 -0.281 0.000 1.253 14 R HN 0.739 nan 8.270 nan 0.000 0.461 15 W N 0.129 121.477 121.300 0.080 0.000 2.929 15 W HA 0.747 5.407 4.660 0.000 0.000 0.345 15 W C -1.327 175.364 176.519 0.287 0.000 1.151 15 W CA -1.326 56.140 57.345 0.202 0.000 1.111 15 W CB 1.277 30.846 29.460 0.183 0.000 1.449 15 W HN 0.869 nan 8.180 nan 0.000 0.572 16 R N 1.421 122.351 120.500 0.717 0.000 2.561 16 R HA 0.514 4.855 4.340 0.001 0.000 0.266 16 R C -1.938 174.622 176.300 0.434 0.000 1.091 16 R CA -1.042 55.330 56.100 0.453 0.000 0.927 16 R CB 1.731 32.167 30.300 0.227 0.000 1.240 16 R HN 0.537 nan 8.270 nan 0.000 0.449 17 L N 3.522 124.945 121.223 0.333 0.000 2.268 17 L HA 0.379 4.719 4.340 0.001 0.000 0.289 17 L C -0.686 176.059 176.870 -0.210 0.000 1.064 17 L CA -0.157 54.616 54.840 -0.111 0.000 0.824 17 L CB 0.749 42.714 42.059 -0.158 0.000 1.202 17 L HN 0.759 nan 8.230 nan 0.000 0.433 18 K N 3.816 123.957 120.400 -0.432 0.000 2.211 18 K HA 0.491 4.812 4.320 0.001 0.000 0.275 18 K C 0.126 176.496 176.600 -0.383 0.000 1.024 18 K CA -0.441 55.572 56.287 -0.455 0.000 0.887 18 K CB 1.766 33.825 32.500 -0.735 0.000 1.084 18 K HN 0.751 nan 8.250 nan 0.000 0.463 19 A N 2.192 124.916 122.820 -0.160 0.000 2.346 19 A HA 0.296 4.616 4.320 0.001 0.000 0.255 19 A C 1.273 178.880 177.584 0.039 0.000 1.113 19 A CA 0.639 52.638 52.037 -0.064 0.000 0.798 19 A CB 0.107 19.087 19.000 -0.033 0.000 1.073 19 A HN 0.892 nan 8.150 nan 0.000 0.502 20 A N 0.441 123.290 122.820 0.049 0.000 1.933 20 A HA -0.130 4.190 4.320 0.001 0.000 0.218 20 A C 1.392 179.011 177.584 0.059 0.000 1.175 20 A CA 1.632 53.724 52.037 0.091 0.000 0.628 20 A CB -0.654 18.369 19.000 0.039 0.000 0.814 20 A HN 0.936 nan 8.150 nan 0.000 0.444 21 N N -0.595 118.093 118.700 -0.019 0.000 2.389 21 N HA -0.001 4.740 4.740 0.001 0.000 0.237 21 N C -0.558 174.883 175.510 -0.114 0.000 1.148 21 N CA 0.357 53.309 53.050 -0.164 0.000 0.854 21 N CB -0.990 37.431 38.487 -0.111 0.000 1.115 21 N HN 0.701 nan 8.380 nan 0.000 0.492 22 H N -0.944 118.156 119.070 0.051 0.000 2.756 22 H HA -0.108 4.448 4.556 0.001 0.000 0.315 22 H C -0.896 174.432 175.328 0.001 0.000 1.210 22 H CA 0.258 56.335 56.048 0.048 0.000 1.150 22 H CB -1.114 28.683 29.762 0.059 0.000 1.463 22 H HN 0.334 nan 8.280 nan 0.000 0.427 23 E N 1.090 121.334 120.200 0.075 0.000 2.216 23 E HA 0.297 4.647 4.350 0.001 0.000 0.260 23 E C 0.261 176.850 176.600 -0.018 0.000 0.880 23 E CA -0.800 55.612 56.400 0.020 0.000 0.765 23 E CB 1.392 31.096 29.700 0.006 0.000 1.174 23 E HN 0.306 nan 8.360 nan 0.000 0.417 24 I N 4.619 125.176 120.570 -0.021 0.000 2.742 24 I HA -0.090 4.081 4.170 0.001 0.000 0.287 24 I C 1.525 177.631 176.117 -0.019 0.000 1.186 24 I CA 0.502 61.783 61.300 -0.031 0.000 1.417 24 I CB 0.402 38.389 38.000 -0.021 0.000 1.377 24 I HN 0.542 nan 8.210 nan 0.000 0.556 25 I N 5.513 126.071 120.570 -0.020 0.000 3.081 25 I HA 0.228 4.399 4.170 0.001 0.000 0.274 25 I C 0.849 176.985 176.117 0.031 0.000 1.178 25 I CA 0.351 61.648 61.300 -0.004 0.000 1.460 25 I CB 0.210 38.196 38.000 -0.024 0.000 1.137 25 I HN 0.676 nan 8.210 nan 0.000 0.443 26 A N 0.256 123.116 122.820 0.067 0.000 2.566 26 A HA 0.612 4.932 4.320 0.001 0.000 0.297 26 A C -1.178 176.447 177.584 0.069 0.000 1.059 26 A CA -0.588 51.514 52.037 0.108 0.000 0.691 26 A CB 1.572 20.701 19.000 0.214 0.000 1.282 26 A HN -0.027 nan 8.150 nan 0.000 0.401 27 Q N 0.128 119.872 119.800 -0.093 0.000 2.297 27 Q HA 0.670 5.010 4.340 0.001 0.000 0.269 27 Q C 0.327 175.872 176.000 -0.759 0.000 1.051 27 Q CA -0.153 55.451 55.803 -0.332 0.000 0.869 27 Q CB 2.257 30.887 28.738 -0.181 0.000 1.346 27 Q HN 1.023 nan 8.270 nan 0.000 0.457 28 G N 0.382 108.471 108.800 -1.185 0.000 2.828 28 G HA2 0.486 4.446 3.960 0.001 0.000 0.244 28 G HA3 0.486 4.446 3.960 0.001 0.000 0.244 28 G C -0.945 173.639 174.900 -0.527 0.000 1.365 28 G CA -0.128 44.206 45.100 -1.277 0.000 1.041 28 G HN 0.420 nan 8.290 nan 0.000 0.560 29 E N -1.774 118.228 120.200 -0.330 0.000 2.320 29 E HA 0.565 4.915 4.350 0.001 0.000 0.264 29 E C 0.362 176.799 176.600 -0.272 0.000 0.923 29 E CA -0.375 55.864 56.400 -0.269 0.000 0.796 29 E CB 1.612 31.151 29.700 -0.269 0.000 1.262 29 E HN 0.634 nan 8.360 nan 0.000 0.428 30 G N 1.180 109.840 108.800 -0.234 0.000 2.365 30 G HA2 0.260 4.220 3.960 0.001 0.000 0.249 30 G HA3 0.260 4.220 3.960 0.001 0.000 0.249 30 G C -1.047 173.721 174.900 -0.221 0.000 1.288 30 G CA 0.355 45.363 45.100 -0.153 0.000 0.887 30 G HN 0.283 nan 8.290 nan 0.000 0.524 31 Y N 0.148 120.456 120.300 0.012 0.000 2.524 31 Y HA 0.369 4.919 4.550 0.001 0.000 0.344 31 Y C 1.718 177.654 175.900 0.059 0.000 1.012 31 Y CA -0.151 57.982 58.100 0.055 0.000 1.068 31 Y CB 2.374 40.895 38.460 0.101 0.000 1.249 31 Y HN 0.656 nan 8.280 nan 0.000 0.468 32 T N -0.451 114.241 114.554 0.230 0.000 2.614 32 T HA -0.079 4.272 4.350 0.001 0.000 0.263 32 T C 0.689 175.500 174.700 0.186 0.000 1.055 32 T CA 1.554 63.742 62.100 0.146 0.000 1.162 32 T CB -0.475 68.459 68.868 0.109 0.000 0.863 32 T HN 0.599 nan 8.240 nan 0.000 0.414 33 S N -0.717 115.105 115.700 0.203 0.000 2.621 33 S HA 0.476 4.947 4.470 0.001 0.000 0.302 33 S C 0.763 175.475 174.600 0.187 0.000 1.093 33 S CA -0.802 57.525 58.200 0.212 0.000 1.017 33 S CB 1.883 65.148 63.200 0.109 0.000 1.077 33 S HN 0.485 nan 8.310 nan 0.000 0.517 34 K N 0.142 120.588 120.400 0.078 0.000 2.211 34 K HA -0.209 4.112 4.320 0.001 0.000 0.204 34 K C 2.033 178.539 176.600 -0.157 0.000 1.047 34 K CA 1.642 57.754 56.287 -0.291 0.000 0.935 34 K CB -0.234 31.896 32.500 -0.617 0.000 0.728 34 K HN 0.681 nan 8.250 nan 0.000 0.452 35 Q N 1.163 120.915 119.800 -0.079 0.000 2.050 35 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 35 Q C 1.559 177.514 176.000 -0.074 0.000 0.980 35 Q CA 1.921 57.680 55.803 -0.073 0.000 0.840 35 Q CB -0.135 28.573 28.738 -0.049 0.000 0.898 35 Q HN 0.353 nan 8.270 nan 0.000 0.424 36 N N -0.437 118.237 118.700 -0.043 0.000 2.223 36 N HA -0.154 4.586 4.740 0.001 0.000 0.185 36 N C 1.829 177.130 175.510 -0.347 0.000 1.016 36 N CA 1.231 54.245 53.050 -0.060 0.000 0.863 36 N CB -0.751 37.797 38.487 0.101 0.000 0.983 36 N HN 0.368 nan 8.380 nan 0.000 0.429 37 C N 1.172 120.243 119.300 -0.383 0.000 2.446 37 C HA -0.029 4.431 4.460 0.001 0.000 0.277 37 C C 2.731 177.504 174.990 -0.363 0.000 1.275 37 C CA 0.721 59.397 59.018 -0.571 0.000 1.727 37 C CB -0.946 26.699 27.740 -0.159 0.000 2.010 37 C HN 0.460 nan 8.230 nan 0.000 0.486 38 Q N -1.028 118.634 119.800 -0.230 0.000 2.167 38 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 38 Q C 1.992 177.873 176.000 -0.198 0.000 0.970 38 Q CA 1.899 57.581 55.803 -0.201 0.000 0.855 38 Q CB -0.299 28.355 28.738 -0.140 0.000 0.911 38 Q HN 0.897 nan 8.270 nan 0.000 0.438 39 H N -0.311 118.607 119.070 -0.254 0.000 2.389 39 H HA 0.023 4.579 4.556 0.001 0.000 0.299 39 H C 1.672 176.858 175.328 -0.237 0.000 1.081 39 H CA 1.737 57.661 56.048 -0.206 0.000 1.345 39 H CB -0.131 29.544 29.762 -0.146 0.000 1.393 39 H HN 0.342 nan 8.280 nan 0.000 0.520 40 A N -0.078 122.538 122.820 -0.340 0.000 1.902 40 A HA -0.121 4.200 4.320 0.001 0.000 0.217 40 A C 2.677 179.980 177.584 -0.469 0.000 1.181 40 A CA 1.752 53.593 52.037 -0.327 0.000 0.623 40 A CB -0.962 17.900 19.000 -0.230 0.000 0.818 40 A HN 0.317 nan 8.150 nan 0.000 0.443 41 V N 0.728 120.266 119.914 -0.626 0.000 2.343 41 V HA -0.246 3.875 4.120 0.001 0.000 0.247 41 V C 2.112 177.755 176.094 -0.752 0.000 1.051 41 V CA 2.239 63.970 62.300 -0.949 0.000 1.036 41 V CB -0.794 30.416 31.823 -1.021 0.000 0.654 41 V HN 0.513 nan 8.190 nan 0.000 0.451 42 D N -0.001 120.091 120.400 -0.512 0.000 2.144 42 D HA -0.110 4.530 4.640 0.001 0.000 0.199 42 D C 2.150 178.253 176.300 -0.329 0.000 0.984 42 D CA 1.139 54.918 54.000 -0.369 0.000 0.834 42 D CB -0.060 40.589 40.800 -0.252 0.000 0.955 42 D HN 0.357 nan 8.370 nan 0.000 0.465 43 L N 0.300 121.295 121.223 -0.380 0.000 2.093 43 L HA -0.110 4.231 4.340 0.001 0.000 0.208 43 L C 2.592 179.334 176.870 -0.214 0.000 1.085 43 L CA 0.469 55.136 54.840 -0.287 0.000 0.755 43 L CB -0.235 41.636 42.059 -0.312 0.000 0.904 43 L HN 0.014 nan 8.230 nan 0.000 0.435 44 L N 0.251 121.313 121.223 -0.269 0.000 2.017 44 L HA -0.229 4.112 4.340 0.001 0.000 0.208 44 L C 2.675 179.474 176.870 -0.117 0.000 1.073 44 L CA 1.574 56.300 54.840 -0.190 0.000 0.745 44 L CB -0.451 41.434 42.059 -0.291 0.000 0.894 44 L HN 0.353 nan 8.230 nan 0.000 0.432 45 K N -0.523 119.775 120.400 -0.169 0.000 2.439 45 K HA -0.065 4.255 4.320 0.001 0.000 0.197 45 K C 1.784 178.353 176.600 -0.051 0.000 1.041 45 K CA 1.326 57.583 56.287 -0.049 0.000 0.970 45 K CB -0.269 32.203 32.500 -0.048 0.000 0.773 45 K HN 0.295 nan 8.250 nan 0.000 0.479 46 S N 0.175 115.823 115.700 -0.087 0.000 2.603 46 S HA 0.012 4.483 4.470 0.001 0.000 0.220 46 S C 0.476 175.052 174.600 -0.041 0.000 0.967 46 S CA -0.372 57.790 58.200 -0.062 0.000 0.920 46 S CB -0.251 62.902 63.200 -0.079 0.000 0.773 46 S HN 0.158 nan 8.310 nan 0.000 0.529 47 T N 2.433 116.966 114.554 -0.035 0.000 2.913 47 T HA 0.408 4.758 4.350 0.001 0.000 0.297 47 T C 0.063 174.760 174.700 -0.006 0.000 1.029 47 T CA 0.056 62.145 62.100 -0.018 0.000 1.104 47 T CB 1.407 70.269 68.868 -0.011 0.000 0.964 47 T HN 0.360 nan 8.240 nan 0.000 0.532 48 T N 0.197 114.749 114.554 -0.003 0.000 2.949 48 T HA 0.573 4.924 4.350 0.001 0.000 0.287 48 T C 1.372 176.075 174.700 0.004 0.000 1.034 48 T CA -0.236 61.864 62.100 0.001 0.000 1.018 48 T CB 0.866 69.733 68.868 -0.001 0.000 1.135 48 T HN 0.534 nan 8.240 nan 0.000 0.532 49 A N 0.997 123.820 122.820 0.005 0.000 2.121 49 A HA 0.292 4.612 4.320 0.001 0.000 0.218 49 A C 2.261 179.848 177.584 0.006 0.000 1.154 49 A CA 1.618 53.658 52.037 0.006 0.000 0.679 49 A CB -0.925 18.078 19.000 0.005 0.000 0.795 49 A HN 0.959 nan 8.150 nan 0.000 0.458 50 A N -0.842 121.981 122.820 0.004 0.000 2.119 50 A HA 0.175 4.495 4.320 0.001 0.000 0.216 50 A C 1.236 178.823 177.584 0.005 0.000 1.152 50 A CA 0.828 52.868 52.037 0.004 0.000 0.708 50 A CB -0.747 18.254 19.000 0.003 0.000 0.805 50 A HN 0.287 nan 8.150 nan 0.000 0.460 51 T N 3.939 118.496 114.554 0.005 0.000 2.792 51 T HA 0.280 4.630 4.350 0.001 0.000 0.286 51 T C -1.935 172.770 174.700 0.009 0.000 0.970 51 T CA -0.478 61.626 62.100 0.006 0.000 1.187 51 T CB 0.259 69.131 68.868 0.007 0.000 0.915 51 T HN 0.371 nan 8.240 nan 0.000 0.529 52 P HA 0.263 nan 4.420 nan 0.000 0.271 52 P C -1.028 176.280 177.300 0.013 0.000 1.233 52 P CA -0.370 62.736 63.100 0.010 0.000 0.789 52 P CB 0.581 32.286 31.700 0.009 0.000 0.951 53 V N 1.608 121.529 119.914 0.013 0.000 2.524 53 V HA 0.306 4.427 4.120 0.001 0.000 0.297 53 V C -0.018 176.085 176.094 0.014 0.000 1.035 53 V CA -0.589 61.720 62.300 0.015 0.000 0.867 53 V CB 1.637 33.470 31.823 0.017 0.000 1.004 53 V HN 0.485 nan 8.190 nan 0.000 0.426 54 K N 3.623 124.031 120.400 0.014 0.000 2.203 54 K HA 0.776 5.096 4.320 0.001 0.000 0.251 54 K C -0.539 176.069 176.600 0.013 0.000 0.944 54 K CA -0.646 55.649 56.287 0.013 0.000 0.829 54 K CB 2.067 34.574 32.500 0.012 0.000 1.125 54 K HN 0.896 nan 8.250 nan 0.000 0.430 55 E N -0.066 120.141 120.200 0.011 0.000 2.340 55 E HA 0.499 4.849 4.350 0.001 0.000 0.273 55 E C -1.162 175.443 176.600 0.009 0.000 0.891 55 E CA -1.314 55.093 56.400 0.011 0.000 0.757 55 E CB 1.838 31.545 29.700 0.010 0.000 1.231 55 E HN 0.256 nan 8.360 nan 0.000 0.439 56 V N 0.377 120.296 119.914 0.008 0.000 2.409 56 V HA 0.551 4.671 4.120 0.001 0.000 0.291 56 V C -0.717 175.380 176.094 0.006 0.000 1.020 56 V CA -0.809 61.495 62.300 0.007 0.000 0.848 56 V CB 0.850 32.676 31.823 0.006 0.000 0.990 56 V HN 0.677 nan 8.190 nan 0.000 0.430 57 L N 4.056 125.282 121.223 0.005 0.000 2.275 57 L HA 0.556 4.896 4.340 0.001 0.000 0.288 57 L C 0.711 177.583 176.870 0.004 0.000 1.046 57 L CA -0.295 54.547 54.840 0.004 0.000 0.805 57 L CB 1.669 43.730 42.059 0.004 0.000 1.193 57 L HN 0.885 nan 8.230 nan 0.000 0.426 58 E N 0.000 120.202 120.200 0.003 0.000 2.725 58 E HA 0.000 4.350 4.350 0.001 0.000 0.291 58 E CA 0.000 56.401 56.400 0.002 0.000 0.976 58 E CB 0.000 29.701 29.700 0.002 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440