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_F 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 0.000 175.831 175.900 -0.114 0.000 1.272 2 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 2 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 3 F N 1.536 121.565 119.950 0.132 0.000 2.377 3 F HA 0.599 5.126 4.527 0.000 0.000 0.328 3 F C 0.234 176.159 175.800 0.209 0.000 1.094 3 F CA -0.266 57.797 58.000 0.105 0.000 1.093 3 F CB 1.640 40.688 39.000 0.080 0.000 1.214 3 F HN 0.634 nan 8.300 nan 0.000 0.518 4 E N 2.746 123.205 120.200 0.432 0.000 2.281 4 E HA 0.424 4.774 4.350 0.000 0.000 0.266 4 E C -1.497 175.372 176.600 0.448 0.000 0.893 4 E CA -0.382 56.249 56.400 0.384 0.000 0.798 4 E CB 1.242 31.110 29.700 0.281 0.000 1.245 4 E HN 0.490 nan 8.360 nan 0.000 0.410 5 I N 5.585 126.377 120.570 0.371 0.000 2.336 5 I HA 0.383 4.554 4.170 0.000 0.000 0.292 5 I C -0.666 175.675 176.117 0.374 0.000 0.991 5 I CA -0.709 60.791 61.300 0.333 0.000 1.227 5 I CB 0.519 38.636 38.000 0.194 0.000 1.366 5 I HN 0.493 nan 8.210 nan 0.000 0.466 6 Y N 4.102 124.532 120.300 0.217 0.000 2.689 6 Y HA 0.598 5.148 4.550 0.000 0.000 0.333 6 Y C -1.230 174.795 175.900 0.209 0.000 1.190 6 Y CA -1.733 56.485 58.100 0.197 0.000 1.063 6 Y CB 1.042 39.574 38.460 0.120 0.000 1.294 6 Y HN 0.365 nan 8.280 nan 0.000 0.466 7 K N 1.685 122.181 120.400 0.160 0.000 2.274 7 K HA 0.371 4.691 4.320 0.000 0.000 0.262 7 K C -1.320 175.296 176.600 0.027 0.000 0.961 7 K CA -0.524 55.714 56.287 -0.082 0.000 0.833 7 K CB 1.039 33.458 32.500 -0.135 0.000 1.102 7 K HN 0.903 nan 8.250 nan 0.000 0.436 8 D N 3.106 123.450 120.400 -0.094 0.000 2.506 8 D HA 0.275 4.915 4.640 0.000 0.000 0.272 8 D C 1.148 177.436 176.300 -0.021 0.000 1.214 8 D CA -0.438 53.571 54.000 0.014 0.000 1.067 8 D CB 0.796 41.576 40.800 -0.033 0.000 1.117 8 D HN 0.401 nan 8.370 nan 0.000 0.578 9 A N 0.301 123.121 122.820 -0.000 0.000 1.849 9 A HA -0.291 4.030 4.320 0.000 0.000 0.217 9 A C 1.894 179.454 177.584 -0.040 0.000 1.202 9 A CA 2.206 54.234 52.037 -0.014 0.000 0.629 9 A CB -1.121 17.876 19.000 -0.006 0.000 0.834 9 A HN 0.680 nan 8.150 nan 0.000 0.447 10 K N -1.759 118.612 120.400 -0.048 0.000 2.144 10 K HA -0.108 4.212 4.320 0.000 0.000 0.209 10 K C 1.239 177.791 176.600 -0.080 0.000 1.047 10 K CA 1.154 57.407 56.287 -0.058 0.000 0.927 10 K CB -0.416 32.046 32.500 -0.063 0.000 0.716 10 K HN 1.065 nan 8.250 nan 0.000 0.454 11 G N 0.635 109.363 108.800 -0.119 0.000 2.154 11 G HA2 -0.189 3.771 3.960 0.000 0.000 0.186 11 G HA3 -0.189 3.771 3.960 0.000 0.000 0.186 11 G C -0.367 174.363 174.900 -0.284 0.000 1.000 11 G CA -0.249 44.748 45.100 -0.172 0.000 0.664 11 G HN 0.296 nan 8.290 nan 0.000 0.513 12 E N -0.961 119.082 120.200 -0.260 0.000 2.292 12 E HA 0.607 4.957 4.350 0.000 0.000 0.258 12 E C -0.874 175.475 176.600 -0.418 0.000 1.115 12 E CA -0.838 55.401 56.400 -0.268 0.000 0.929 12 E CB 0.899 30.531 29.700 -0.114 0.000 1.161 12 E HN 0.178 nan 8.360 nan 0.000 0.453 13 Y N 0.833 121.131 120.300 -0.003 0.000 2.334 13 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 13 Y C 0.025 175.925 175.900 -0.000 0.000 0.960 13 Y CA -0.607 57.474 58.100 -0.031 0.000 1.164 13 Y CB 0.989 39.463 38.460 0.023 0.000 1.155 13 Y HN 0.328 nan 8.280 nan 0.000 0.478 14 R N 2.705 123.153 120.500 -0.088 0.000 2.888 14 R HA 0.626 4.966 4.340 0.000 0.000 0.266 14 R C -1.119 175.103 176.300 -0.131 0.000 1.020 14 R CA -0.997 55.034 56.100 -0.114 0.000 0.963 14 R CB 2.164 32.269 30.300 -0.325 0.000 1.197 14 R HN 0.644 nan 8.270 nan 0.000 0.481 15 W N 0.687 122.033 121.300 0.076 0.000 2.594 15 W HA 0.698 5.358 4.660 -0.000 0.000 0.365 15 W C -0.933 175.749 176.519 0.272 0.000 1.196 15 W CA -1.362 56.093 57.345 0.183 0.000 1.258 15 W CB 0.667 30.234 29.460 0.179 0.000 1.405 15 W HN 0.846 nan 8.180 nan 0.000 0.640 16 R N 0.563 121.392 120.500 0.549 0.000 2.579 16 R HA 0.624 4.964 4.340 0.000 0.000 0.260 16 R C -2.396 174.108 176.300 0.340 0.000 1.103 16 R CA -0.957 55.318 56.100 0.290 0.000 0.942 16 R CB 1.316 31.717 30.300 0.168 0.000 1.251 16 R HN 0.659 nan 8.270 nan 0.000 0.450 17 L N 2.983 124.327 121.223 0.202 0.000 2.275 17 L HA 0.532 4.872 4.340 0.000 0.000 0.288 17 L C -0.599 176.122 176.870 -0.249 0.000 1.046 17 L CA -0.726 54.025 54.840 -0.149 0.000 0.805 17 L CB 1.486 43.403 42.059 -0.235 0.000 1.193 17 L HN 0.699 nan 8.230 nan 0.000 0.426 18 K N 3.113 123.212 120.400 -0.503 0.000 2.259 18 K HA 0.615 4.935 4.320 0.000 0.000 0.252 18 K C -0.336 176.020 176.600 -0.407 0.000 0.936 18 K CA -0.663 55.324 56.287 -0.501 0.000 0.810 18 K CB 2.190 34.237 32.500 -0.754 0.000 1.143 18 K HN 0.663 nan 8.250 nan 0.000 0.427 19 A N 1.307 124.036 122.820 -0.150 0.000 2.292 19 A HA 0.351 4.671 4.320 0.000 0.000 0.265 19 A C 1.140 178.791 177.584 0.112 0.000 1.133 19 A CA 0.637 52.658 52.037 -0.027 0.000 0.807 19 A CB -0.039 18.960 19.000 -0.000 0.000 1.102 19 A HN 0.875 nan 8.150 nan 0.000 0.502 20 A N 0.021 122.915 122.820 0.123 0.000 2.121 20 A HA -0.066 4.254 4.320 0.000 0.000 0.218 20 A C 1.233 178.944 177.584 0.211 0.000 1.154 20 A CA 1.373 53.519 52.037 0.182 0.000 0.679 20 A CB -0.595 18.466 19.000 0.102 0.000 0.795 20 A HN 0.879 nan 8.150 nan 0.000 0.458 21 N N -1.020 117.768 118.700 0.146 0.000 2.376 21 N HA 0.015 4.755 4.740 0.000 0.000 0.249 21 N C -0.296 175.298 175.510 0.141 0.000 1.140 21 N CA 0.128 53.209 53.050 0.051 0.000 0.870 21 N CB -0.899 37.587 38.487 -0.001 0.000 1.124 21 N HN 0.657 nan 8.380 nan 0.000 0.505 22 H N -1.510 117.628 119.070 0.114 0.000 2.861 22 H HA -0.128 4.428 4.556 0.000 0.000 0.289 22 H C -0.694 174.657 175.328 0.037 0.000 1.176 22 H CA 0.407 56.529 56.048 0.123 0.000 1.146 22 H CB -0.833 28.992 29.762 0.105 0.000 1.330 22 H HN 0.368 nan 8.280 nan 0.000 0.379 23 E N 1.160 121.428 120.200 0.113 0.000 2.197 23 E HA 0.281 4.631 4.350 0.000 0.000 0.281 23 E C 0.311 176.898 176.600 -0.022 0.000 0.995 23 E CA -0.718 55.703 56.400 0.035 0.000 0.808 23 E CB 0.949 30.662 29.700 0.022 0.000 1.093 23 E HN 0.283 nan 8.360 nan 0.000 0.394 24 I N 5.418 125.969 120.570 -0.032 0.000 2.683 24 I HA -0.071 4.099 4.170 0.000 0.000 0.286 24 I C 1.472 177.562 176.117 -0.045 0.000 1.175 24 I CA 0.345 61.612 61.300 -0.055 0.000 1.429 24 I CB 0.389 38.361 38.000 -0.047 0.000 1.371 24 I HN 0.520 nan 8.210 nan 0.000 0.569 25 I N 4.526 125.063 120.570 -0.055 0.000 3.136 25 I HA 0.274 4.444 4.170 0.000 0.000 0.262 25 I C 0.873 176.988 176.117 -0.004 0.000 1.132 25 I CA 0.331 61.610 61.300 -0.035 0.000 1.450 25 I CB 0.259 38.226 38.000 -0.056 0.000 1.315 25 I HN 0.652 nan 8.210 nan 0.000 0.460 26 A N 0.675 123.509 122.820 0.023 0.000 2.515 26 A HA 0.682 5.002 4.320 0.000 0.000 0.298 26 A C -1.146 176.447 177.584 0.016 0.000 1.059 26 A CA -0.412 51.666 52.037 0.068 0.000 0.698 26 A CB 1.848 20.952 19.000 0.173 0.000 1.289 26 A HN 0.154 nan 8.150 nan 0.000 0.404 27 Q N 0.520 120.251 119.800 -0.115 0.000 2.337 27 Q HA 0.562 4.902 4.340 0.000 0.000 0.270 27 Q C -0.024 175.625 176.000 -0.586 0.000 1.043 27 Q CA -0.520 55.061 55.803 -0.370 0.000 0.794 27 Q CB 2.452 31.068 28.738 -0.204 0.000 1.281 27 Q HN 0.989 nan 8.270 nan 0.000 0.446 28 G N 1.418 109.446 108.800 -1.286 0.000 2.705 28 G HA2 0.435 4.395 3.960 0.000 0.000 0.299 28 G HA3 0.435 4.395 3.960 0.000 0.000 0.299 28 G C -0.672 173.925 174.900 -0.504 0.000 1.315 28 G CA -0.279 44.289 45.100 -0.887 0.000 1.045 28 G HN 0.423 nan 8.290 nan 0.000 0.517 29 E N -1.299 118.768 120.200 -0.223 0.000 2.318 29 E HA 0.519 4.869 4.350 0.000 0.000 0.265 29 E C 0.767 177.230 176.600 -0.227 0.000 1.069 29 E CA 0.172 56.445 56.400 -0.211 0.000 0.893 29 E CB 1.182 30.763 29.700 -0.199 0.000 1.076 29 E HN 0.578 nan 8.360 nan 0.000 0.414 30 G N 0.564 109.235 108.800 -0.215 0.000 2.504 30 G HA2 0.400 4.360 3.960 0.000 0.000 0.288 30 G HA3 0.400 4.360 3.960 0.000 0.000 0.288 30 G C -1.167 173.607 174.900 -0.211 0.000 1.182 30 G CA -0.115 44.925 45.100 -0.099 0.000 0.894 30 G HN 0.323 nan 8.290 nan 0.000 0.521 31 Y N -1.836 118.493 120.300 0.048 0.000 2.693 31 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 31 Y C 1.737 177.681 175.900 0.074 0.000 1.092 31 Y CA -0.379 57.765 58.100 0.073 0.000 1.131 31 Y CB 1.433 39.959 38.460 0.110 0.000 1.318 31 Y HN 0.568 nan 8.280 nan 0.000 0.510 32 T N -0.695 114.014 114.554 0.257 0.000 2.698 32 T HA 0.038 4.388 4.350 0.000 0.000 0.260 32 T C 0.333 175.165 174.700 0.220 0.000 1.044 32 T CA 1.379 63.579 62.100 0.167 0.000 1.149 32 T CB -0.441 68.499 68.868 0.119 0.000 0.864 32 T HN 0.525 nan 8.240 nan 0.000 0.419 33 S N 0.101 115.939 115.700 0.229 0.000 2.621 33 S HA 0.469 4.940 4.470 0.000 0.000 0.302 33 S C 0.544 175.228 174.600 0.140 0.000 1.093 33 S CA -0.960 57.366 58.200 0.210 0.000 1.017 33 S CB 2.079 65.332 63.200 0.088 0.000 1.077 33 S HN 0.394 nan 8.310 nan 0.000 0.517 34 K N 0.397 120.722 120.400 -0.126 0.000 2.147 34 K HA -0.193 4.127 4.320 0.000 0.000 0.205 34 K C 2.012 178.461 176.600 -0.252 0.000 1.049 34 K CA 1.318 57.284 56.287 -0.535 0.000 0.936 34 K CB -0.128 31.799 32.500 -0.954 0.000 0.722 34 K HN 0.596 nan 8.250 nan 0.000 0.446 35 Q N 1.213 120.920 119.800 -0.155 0.000 2.050 35 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 35 Q C 1.552 177.483 176.000 -0.114 0.000 0.980 35 Q CA 1.944 57.675 55.803 -0.119 0.000 0.840 35 Q CB -0.147 28.540 28.738 -0.085 0.000 0.898 35 Q HN 0.347 nan 8.270 nan 0.000 0.424 36 N N -0.477 118.168 118.700 -0.090 0.000 2.223 36 N HA -0.150 4.590 4.740 0.000 0.000 0.185 36 N C 1.811 177.064 175.510 -0.430 0.000 1.016 36 N CA 1.216 54.194 53.050 -0.121 0.000 0.863 36 N CB -0.734 37.772 38.487 0.031 0.000 0.983 36 N HN 0.369 nan 8.380 nan 0.000 0.429 37 C N 1.124 120.141 119.300 -0.471 0.000 2.440 37 C HA -0.015 4.445 4.460 0.000 0.000 0.278 37 C C 2.722 177.483 174.990 -0.382 0.000 1.295 37 C CA 0.670 59.296 59.018 -0.653 0.000 1.738 37 C CB -0.923 26.718 27.740 -0.166 0.000 1.987 37 C HN 0.455 nan 8.230 nan 0.000 0.492 38 Q N -1.005 118.650 119.800 -0.242 0.000 2.167 38 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 38 Q C 1.997 177.883 176.000 -0.191 0.000 0.970 38 Q CA 1.866 57.553 55.803 -0.194 0.000 0.855 38 Q CB -0.295 28.360 28.738 -0.139 0.000 0.911 38 Q HN 0.892 nan 8.270 nan 0.000 0.438 39 H N -0.268 118.646 119.070 -0.259 0.000 2.357 39 H HA 0.011 4.567 4.556 0.000 0.000 0.301 39 H C 1.684 176.866 175.328 -0.244 0.000 1.082 39 H CA 1.792 57.711 56.048 -0.214 0.000 1.342 39 H CB -0.156 29.508 29.762 -0.163 0.000 1.389 39 H HN 0.342 nan 8.280 nan 0.000 0.511 40 A N -0.068 122.540 122.820 -0.355 0.000 1.902 40 A HA -0.129 4.191 4.320 0.000 0.000 0.217 40 A C 2.686 179.983 177.584 -0.477 0.000 1.181 40 A CA 1.780 53.603 52.037 -0.358 0.000 0.623 40 A CB -0.977 17.873 19.000 -0.250 0.000 0.818 40 A HN 0.322 nan 8.150 nan 0.000 0.443 41 V N 0.693 120.260 119.914 -0.578 0.000 2.343 41 V HA -0.246 3.874 4.120 0.000 0.000 0.247 41 V C 2.120 177.817 176.094 -0.661 0.000 1.051 41 V CA 2.242 64.056 62.300 -0.809 0.000 1.036 41 V CB -0.783 30.554 31.823 -0.810 0.000 0.654 41 V HN 0.516 nan 8.190 nan 0.000 0.451 42 D N -0.002 120.119 120.400 -0.464 0.000 2.144 42 D HA -0.107 4.533 4.640 0.000 0.000 0.199 42 D C 2.158 178.266 176.300 -0.319 0.000 0.984 42 D CA 1.148 54.943 54.000 -0.342 0.000 0.834 42 D CB -0.060 40.597 40.800 -0.238 0.000 0.955 42 D HN 0.355 nan 8.370 nan 0.000 0.465 43 L N 0.319 121.315 121.223 -0.378 0.000 2.056 43 L HA -0.110 4.230 4.340 0.000 0.000 0.207 43 L C 2.603 179.333 176.870 -0.233 0.000 1.078 43 L CA 0.472 55.134 54.840 -0.297 0.000 0.749 43 L CB -0.254 41.606 42.059 -0.332 0.000 0.901 43 L HN 0.012 nan 8.230 nan 0.000 0.433 44 L N 0.275 121.322 121.223 -0.293 0.000 2.017 44 L HA -0.232 4.108 4.340 0.000 0.000 0.208 44 L C 2.666 179.444 176.870 -0.153 0.000 1.073 44 L CA 1.593 56.295 54.840 -0.230 0.000 0.745 44 L CB -0.447 41.403 42.059 -0.350 0.000 0.894 44 L HN 0.355 nan 8.230 nan 0.000 0.432 45 K N -0.587 119.690 120.400 -0.205 0.000 2.439 45 K HA -0.057 4.263 4.320 0.000 0.000 0.197 45 K C 1.779 178.341 176.600 -0.064 0.000 1.041 45 K CA 1.293 57.532 56.287 -0.081 0.000 0.970 45 K CB -0.246 32.201 32.500 -0.089 0.000 0.773 45 K HN 0.291 nan 8.250 nan 0.000 0.479 46 S N 0.120 115.761 115.700 -0.097 0.000 2.593 46 S HA 0.013 4.483 4.470 0.000 0.000 0.217 46 S C 0.451 175.022 174.600 -0.049 0.000 0.966 46 S CA -0.361 57.798 58.200 -0.069 0.000 0.914 46 S CB -0.148 63.001 63.200 -0.085 0.000 0.776 46 S HN 0.135 nan 8.310 nan 0.000 0.523 47 T N 2.750 117.275 114.554 -0.048 0.000 2.794 47 T HA 0.427 4.777 4.350 0.000 0.000 0.296 47 T C -0.025 174.669 174.700 -0.011 0.000 0.949 47 T CA 0.072 62.154 62.100 -0.029 0.000 1.101 47 T CB 1.239 70.089 68.868 -0.030 0.000 0.905 47 T HN 0.431 nan 8.240 nan 0.000 0.516 48 T N 1.352 115.901 114.554 -0.008 0.000 2.938 48 T HA 0.590 4.940 4.350 0.000 0.000 0.285 48 T C 1.563 176.264 174.700 0.002 0.000 1.028 48 T CA -0.247 61.852 62.100 -0.001 0.000 1.005 48 T CB 0.859 69.726 68.868 -0.002 0.000 1.157 48 T HN 0.500 nan 8.240 nan 0.000 0.550 49 A N 0.975 123.797 122.820 0.005 0.000 2.131 49 A HA 0.193 4.513 4.320 0.000 0.000 0.220 49 A C 2.393 179.980 177.584 0.004 0.000 1.158 49 A CA 1.953 53.994 52.037 0.006 0.000 0.665 49 A CB -1.168 17.836 19.000 0.006 0.000 0.795 49 A HN 1.048 nan 8.150 nan 0.000 0.460 50 A N -0.604 122.217 122.820 0.002 0.000 2.014 50 A HA 0.108 4.428 4.320 0.000 0.000 0.218 50 A C 1.368 178.953 177.584 0.002 0.000 1.163 50 A CA 1.199 53.237 52.037 0.002 0.000 0.652 50 A CB -0.978 18.022 19.000 0.000 0.000 0.808 50 A HN 0.369 nan 8.150 nan 0.000 0.449 51 T N 3.565 118.120 114.554 0.001 0.000 2.871 51 T HA 0.309 4.659 4.350 0.000 0.000 0.296 51 T C -2.048 172.654 174.700 0.004 0.000 0.998 51 T CA -0.512 61.588 62.100 0.001 0.000 1.162 51 T CB 0.295 69.162 68.868 -0.002 0.000 0.947 51 T HN 0.383 nan 8.240 nan 0.000 0.536 52 P HA 0.262 nan 4.420 nan 0.000 0.269 52 P C -1.056 176.249 177.300 0.008 0.000 1.209 52 P CA -0.353 62.751 63.100 0.006 0.000 0.776 52 P CB 0.628 32.331 31.700 0.005 0.000 0.876 53 V N 3.343 123.262 119.914 0.010 0.000 2.531 53 V HA 0.395 4.515 4.120 0.000 0.000 0.301 53 V C 0.251 176.351 176.094 0.011 0.000 1.034 53 V CA -0.526 61.781 62.300 0.012 0.000 0.865 53 V CB 1.723 33.555 31.823 0.014 0.000 0.995 53 V HN 0.528 nan 8.190 nan 0.000 0.424 54 K N 2.544 122.951 120.400 0.012 0.000 2.340 54 K HA 0.730 5.050 4.320 0.000 0.000 0.244 54 K C -0.934 175.673 176.600 0.012 0.000 0.973 54 K CA -0.895 55.399 56.287 0.011 0.000 0.828 54 K CB 2.810 35.316 32.500 0.010 0.000 1.226 54 K HN 0.783 nan 8.250 nan 0.000 0.437 55 E N 0.980 121.186 120.200 0.010 0.000 2.199 55 E HA 0.268 4.618 4.350 0.000 0.000 0.269 55 E C -1.424 175.181 176.600 0.009 0.000 0.899 55 E CA -0.777 55.629 56.400 0.010 0.000 0.772 55 E CB 1.573 31.279 29.700 0.009 0.000 1.155 55 E HN 0.202 nan 8.360 nan 0.000 0.408 56 V N 6.690 126.610 119.914 0.009 0.000 2.406 56 V HA 0.145 4.265 4.120 0.000 0.000 0.272 56 V C 0.785 176.883 176.094 0.007 0.000 1.043 56 V CA -0.136 62.168 62.300 0.008 0.000 0.915 56 V CB 0.790 32.617 31.823 0.008 0.000 0.988 56 V HN 0.827 nan 8.190 nan 0.000 0.466 57 L N 3.190 124.416 121.223 0.006 0.000 2.357 57 L HA 0.150 4.490 4.340 0.000 0.000 0.211 57 L C 1.396 178.269 176.870 0.004 0.000 1.075 57 L CA 0.137 54.980 54.840 0.005 0.000 0.830 57 L CB -0.111 41.951 42.059 0.005 0.000 0.996 57 L HN 0.807 nan 8.230 nan 0.000 0.467 58 E N 0.000 120.203 120.200 0.004 0.000 2.725 58 E HA 0.000 4.350 4.350 0.000 0.000 0.291 58 E CA 0.000 56.402 56.400 0.004 0.000 0.976 58 E CB 0.000 29.702 29.700 0.004 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440