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_A 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 0.000 175.848 175.900 -0.086 0.000 1.272 2 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 2 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 3 F N 1.486 121.527 119.950 0.152 0.000 2.377 3 F HA 0.597 5.914 4.527 1.316 0.000 0.328 3 F C 0.206 176.144 175.800 0.231 0.000 1.094 3 F CA -0.300 57.767 58.000 0.112 0.000 1.093 3 F CB 1.700 40.731 39.000 0.053 0.000 1.214 3 F HN 0.623 nan 8.300 nan 0.000 0.518 4 E N 2.890 123.361 120.200 0.452 0.000 2.260 4 E HA 0.442 5.648 4.350 1.427 0.000 0.266 4 E C -1.477 175.401 176.600 0.462 0.000 0.887 4 E CA -0.420 56.226 56.400 0.410 0.000 0.777 4 E CB 1.310 31.199 29.700 0.315 0.000 1.205 4 E HN 0.492 nan 8.360 nan 0.000 0.414 5 I N 5.661 126.461 120.570 0.383 0.000 2.336 5 I HA 0.376 5.402 4.170 1.427 0.000 0.292 5 I C -0.677 175.670 176.117 0.383 0.000 0.991 5 I CA -0.710 60.796 61.300 0.343 0.000 1.227 5 I CB 0.499 38.627 38.000 0.214 0.000 1.366 5 I HN 0.498 nan 8.210 nan 0.000 0.466 6 Y N 4.385 124.803 120.300 0.197 0.000 2.728 6 Y HA 0.639 6.040 4.550 1.418 0.000 0.330 6 Y C -1.248 174.692 175.900 0.066 0.000 1.234 6 Y CA -1.648 56.531 58.100 0.131 0.000 1.070 6 Y CB 1.100 39.607 38.460 0.079 0.000 1.300 6 Y HN 0.373 nan 8.280 nan 0.000 0.467 7 K N 1.541 121.948 120.400 0.011 0.000 2.270 7 K HA 0.360 5.535 4.320 1.427 0.000 0.255 7 K C -1.206 175.376 176.600 -0.030 0.000 0.936 7 K CA -0.686 55.459 56.287 -0.237 0.000 0.809 7 K CB 1.260 33.543 32.500 -0.363 0.000 1.131 7 K HN 0.882 nan 8.250 nan 0.000 0.427 8 D N 2.799 123.139 120.400 -0.101 0.000 2.507 8 D HA 0.145 5.641 4.640 1.427 0.000 0.280 8 D C 0.786 177.069 176.300 -0.028 0.000 1.219 8 D CA -0.372 53.633 54.000 0.009 0.000 1.085 8 D CB 0.180 40.979 40.800 -0.001 0.000 1.134 8 D HN 0.444 nan 8.370 nan 0.000 0.583 9 A N -0.936 121.878 122.820 -0.011 0.000 2.067 9 A HA -0.061 5.115 4.320 1.427 0.000 0.217 9 A C 1.775 179.341 177.584 -0.029 0.000 1.156 9 A CA 0.710 52.737 52.037 -0.017 0.000 0.683 9 A CB -0.526 18.471 19.000 -0.006 0.000 0.808 9 A HN 0.485 nan 8.150 nan 0.000 0.455 10 K N -1.060 119.319 120.400 -0.036 0.000 2.487 10 K HA 0.176 5.352 4.320 1.427 0.000 0.192 10 K C 1.114 177.684 176.600 -0.050 0.000 1.027 10 K CA 0.471 56.736 56.287 -0.036 0.000 1.054 10 K CB -0.055 32.426 32.500 -0.032 0.000 0.824 10 K HN 0.608 nan 8.250 nan 0.000 0.510 11 G N 1.901 110.650 108.800 -0.084 0.000 2.179 11 G HA2 -0.285 4.531 3.960 1.427 0.000 0.260 11 G HA3 -0.285 4.531 3.960 1.427 0.000 0.260 11 G C -0.302 174.496 174.900 -0.171 0.000 0.977 11 G CA 0.106 45.133 45.100 -0.120 0.000 0.641 11 G HN 0.418 nan 8.290 nan 0.000 0.533 12 E N -0.616 119.502 120.200 -0.136 0.000 2.319 12 E HA 0.553 5.759 4.350 1.427 0.000 0.268 12 E C -0.617 175.869 176.600 -0.189 0.000 1.050 12 E CA -0.638 55.718 56.400 -0.073 0.000 0.878 12 E CB 0.795 30.480 29.700 -0.025 0.000 1.066 12 E HN 0.342 nan 8.360 nan 0.000 0.406 13 Y N 1.069 121.377 120.300 0.014 0.000 2.342 13 Y HA 0.341 5.742 4.550 1.419 0.000 0.334 13 Y C 0.494 176.385 175.900 -0.014 0.000 1.067 13 Y CA -0.458 57.626 58.100 -0.027 0.000 1.128 13 Y CB 1.250 39.723 38.460 0.022 0.000 1.200 13 Y HN 0.446 nan 8.280 nan 0.000 0.464 14 R N 2.401 122.846 120.500 -0.092 0.000 2.781 14 R HA 0.561 5.757 4.340 1.427 0.000 0.269 14 R C -1.593 174.662 176.300 -0.076 0.000 1.025 14 R CA -1.052 54.982 56.100 -0.109 0.000 0.914 14 R CB 2.139 32.250 30.300 -0.314 0.000 1.236 14 R HN 0.756 nan 8.270 nan 0.000 0.465 15 W N 0.198 121.519 121.300 0.035 0.000 3.021 15 W HA 0.735 5.480 4.660 0.142 0.000 0.337 15 W C -1.259 175.414 176.519 0.258 0.000 1.171 15 W CA -1.322 56.121 57.345 0.164 0.000 1.060 15 W CB 1.050 30.594 29.460 0.140 0.000 1.472 15 W HN 0.889 nan 8.180 nan 0.000 0.594 16 R N 0.437 121.342 120.500 0.676 0.000 2.687 16 R HA 0.605 5.801 4.340 1.427 0.000 0.265 16 R C -2.262 174.275 176.300 0.395 0.000 1.048 16 R CA -1.095 55.235 56.100 0.383 0.000 0.884 16 R CB 1.561 31.954 30.300 0.155 0.000 1.258 16 R HN 0.594 nan 8.270 nan 0.000 0.469 17 L N 2.663 124.003 121.223 0.195 0.000 2.262 17 L HA 0.463 5.659 4.340 1.427 0.000 0.288 17 L C -0.490 176.234 176.870 -0.244 0.000 1.035 17 L CA -0.660 54.080 54.840 -0.167 0.000 0.820 17 L CB 1.342 43.275 42.059 -0.210 0.000 1.204 17 L HN 0.652 nan 8.230 nan 0.000 0.424 18 K N 2.500 122.623 120.400 -0.462 0.000 2.098 18 K HA 0.709 5.885 4.320 1.427 0.000 0.258 18 K C -0.291 176.098 176.600 -0.352 0.000 0.973 18 K CA -0.444 55.580 56.287 -0.438 0.000 0.898 18 K CB 2.185 34.313 32.500 -0.620 0.000 1.057 18 K HN 0.647 nan 8.250 nan 0.000 0.447 19 A N 0.957 123.698 122.820 -0.133 0.000 2.637 19 A HA 0.670 5.846 4.320 1.427 0.000 0.258 19 A C 0.839 178.466 177.584 0.071 0.000 1.250 19 A CA 0.175 52.191 52.037 -0.035 0.000 0.931 19 A CB 0.355 19.341 19.000 -0.024 0.000 1.488 19 A HN 0.763 nan 8.150 nan 0.000 0.464 20 A N 0.841 123.701 122.820 0.066 0.000 1.837 20 A HA -0.160 5.016 4.320 1.427 0.000 0.216 20 A C 1.313 178.941 177.584 0.073 0.000 1.210 20 A CA 1.837 53.919 52.037 0.075 0.000 0.632 20 A CB -1.150 17.874 19.000 0.040 0.000 0.843 20 A HN 1.089 nan 8.150 nan 0.000 0.448 21 N N 0.131 118.864 118.700 0.055 0.000 2.938 21 N HA -0.105 5.491 4.740 1.427 0.000 0.286 21 N C -0.192 175.396 175.510 0.130 0.000 1.316 21 N CA 0.706 53.791 53.050 0.059 0.000 1.063 21 N CB -1.500 37.009 38.487 0.038 0.000 1.388 21 N HN 0.707 nan 8.380 nan 0.000 0.545 22 H N -0.731 118.359 119.070 0.033 0.000 2.445 22 H HA -0.152 5.261 4.556 1.428 0.000 0.322 22 H C -0.708 174.613 175.328 -0.013 0.000 1.053 22 H CA 0.405 56.468 56.048 0.025 0.000 1.109 22 H CB -0.387 29.395 29.762 0.034 0.000 1.546 22 H HN 0.463 nan 8.280 nan 0.000 0.397 23 E N 1.203 121.439 120.200 0.060 0.000 2.145 23 E HA 0.235 5.441 4.350 1.427 0.000 0.270 23 E C 0.183 176.755 176.600 -0.048 0.000 0.906 23 E CA -0.837 55.562 56.400 -0.001 0.000 0.761 23 E CB 1.265 30.968 29.700 0.005 0.000 1.116 23 E HN 0.354 nan 8.360 nan 0.000 0.408 24 I N 5.026 125.558 120.570 -0.063 0.000 2.517 24 I HA 0.019 5.045 4.170 1.427 0.000 0.285 24 I C 1.458 177.545 176.117 -0.051 0.000 1.106 24 I CA 0.195 61.451 61.300 -0.074 0.000 1.402 24 I CB 0.405 38.359 38.000 -0.076 0.000 1.399 24 I HN 0.513 nan 8.210 nan 0.000 0.535 25 I N 5.142 125.682 120.570 -0.051 0.000 2.512 25 I HA 0.179 5.204 4.170 1.427 0.000 0.247 25 I C 1.038 177.156 176.117 0.002 0.000 1.094 25 I CA 0.529 61.812 61.300 -0.028 0.000 1.427 25 I CB 0.118 38.093 38.000 -0.043 0.000 1.149 25 I HN 0.642 nan 8.210 nan 0.000 0.438 26 A N 0.174 123.013 122.820 0.032 0.000 2.475 26 A HA 0.684 5.860 4.320 1.427 0.000 0.301 26 A C -1.085 176.464 177.584 -0.060 0.000 1.059 26 A CA -0.490 51.589 52.037 0.071 0.000 0.710 26 A CB 1.691 20.847 19.000 0.260 0.000 1.288 26 A HN 0.046 nan 8.150 nan 0.000 0.408 27 Q N 0.411 120.061 119.800 -0.250 0.000 2.345 27 Q HA 0.546 5.742 4.340 1.427 0.000 0.268 27 Q C 0.582 175.979 176.000 -1.004 0.000 1.054 27 Q CA -0.115 55.383 55.803 -0.510 0.000 0.835 27 Q CB 2.127 30.710 28.738 -0.258 0.000 1.339 27 Q HN 0.990 nan 8.270 nan 0.000 0.447 28 G N 1.040 108.969 108.800 -1.453 0.000 2.580 28 G HA2 0.281 5.096 3.960 1.427 0.000 0.225 28 G HA3 0.281 5.096 3.960 1.427 0.000 0.225 28 G C -0.554 174.062 174.900 -0.473 0.000 1.521 28 G CA 0.226 44.404 45.100 -1.537 0.000 1.068 28 G HN 0.514 nan 8.290 nan 0.000 0.564 29 E N -2.906 117.185 120.200 -0.182 0.000 2.433 29 E HA 0.518 5.724 4.350 1.427 0.000 0.278 29 E C 0.026 176.550 176.600 -0.126 0.000 0.976 29 E CA -0.337 55.977 56.400 -0.144 0.000 0.793 29 E CB 1.277 30.883 29.700 -0.155 0.000 1.311 29 E HN 0.693 nan 8.360 nan 0.000 0.460 30 G N 1.145 109.849 108.800 -0.160 0.000 2.340 30 G HA2 0.308 5.124 3.960 1.427 0.000 0.245 30 G HA3 0.308 5.124 3.960 1.427 0.000 0.245 30 G C -1.166 173.619 174.900 -0.192 0.000 1.294 30 G CA 0.418 45.456 45.100 -0.104 0.000 0.896 30 G HN 0.288 nan 8.290 nan 0.000 0.522 31 Y N 0.031 120.365 120.300 0.057 0.000 2.425 31 Y HA 0.356 5.737 4.550 1.385 0.000 0.344 31 Y C 1.157 177.139 175.900 0.137 0.000 0.969 31 Y CA -0.660 57.499 58.100 0.098 0.000 1.052 31 Y CB 2.819 41.355 38.460 0.126 0.000 1.215 31 Y HN 0.506 nan 8.280 nan 0.000 0.451 32 T N 0.852 115.556 114.554 0.250 0.000 3.324 32 T HA 0.198 5.404 4.350 1.427 0.000 0.250 32 T C -0.431 174.386 174.700 0.193 0.000 1.059 32 T CA 0.518 62.734 62.100 0.193 0.000 0.951 32 T CB -0.635 68.297 68.868 0.106 0.000 1.030 32 T HN 0.503 nan 8.240 nan 0.000 0.576 33 S N -0.203 115.609 115.700 0.187 0.000 2.596 33 S HA 0.245 5.571 4.470 1.427 0.000 0.305 33 S C 0.332 174.705 174.600 -0.378 0.000 1.086 33 S CA -0.746 57.420 58.200 -0.056 0.000 0.909 33 S CB 1.103 64.288 63.200 -0.026 0.000 1.106 33 S HN 0.262 nan 8.310 nan 0.000 0.450 34 K N 2.193 122.028 120.400 -0.943 0.000 2.211 34 K HA -0.187 4.989 4.320 1.427 0.000 0.204 34 K C 1.823 178.176 176.600 -0.413 0.000 1.047 34 K CA 2.045 57.754 56.287 -0.963 0.000 0.935 34 K CB -0.133 31.809 32.500 -0.929 0.000 0.728 34 K HN 0.581 nan 8.250 nan 0.000 0.452 35 Q N 1.117 120.746 119.800 -0.285 0.000 2.050 35 Q HA -0.130 5.066 4.340 1.427 0.000 0.202 35 Q C 1.553 177.465 176.000 -0.147 0.000 0.980 35 Q CA 1.903 57.600 55.803 -0.176 0.000 0.840 35 Q CB -0.126 28.534 28.738 -0.130 0.000 0.898 35 Q HN 0.350 nan 8.270 nan 0.000 0.424 36 N N -0.446 118.184 118.700 -0.117 0.000 2.223 36 N HA -0.153 5.443 4.740 1.427 0.000 0.185 36 N C 1.821 177.140 175.510 -0.319 0.000 1.016 36 N CA 1.223 54.239 53.050 -0.057 0.000 0.863 36 N CB -0.738 37.834 38.487 0.141 0.000 0.983 36 N HN 0.364 nan 8.380 nan 0.000 0.429 37 C N 1.167 120.163 119.300 -0.507 0.000 2.446 37 C HA -0.026 5.290 4.460 1.427 0.000 0.277 37 C C 2.735 177.443 174.990 -0.471 0.000 1.275 37 C CA 0.705 59.243 59.018 -0.800 0.000 1.727 37 C CB -0.945 26.553 27.740 -0.402 0.000 2.010 37 C HN 0.459 nan 8.230 nan 0.000 0.486 38 Q N -1.001 118.624 119.800 -0.293 0.000 2.167 38 Q HA -0.245 4.950 4.340 1.427 0.000 0.202 38 Q C 1.983 177.856 176.000 -0.212 0.000 0.970 38 Q CA 1.955 57.621 55.803 -0.229 0.000 0.855 38 Q CB -0.296 28.350 28.738 -0.153 0.000 0.911 38 Q HN 0.899 nan 8.270 nan 0.000 0.438 39 H N -0.370 118.544 119.070 -0.259 0.000 2.389 39 H HA 0.029 5.448 4.556 1.437 0.000 0.299 39 H C 1.665 176.856 175.328 -0.230 0.000 1.081 39 H CA 1.692 57.618 56.048 -0.202 0.000 1.345 39 H CB -0.114 29.566 29.762 -0.137 0.000 1.393 39 H HN 0.341 nan 8.280 nan 0.000 0.520 40 A N -0.078 122.550 122.820 -0.321 0.000 1.902 40 A HA -0.119 5.056 4.320 1.427 0.000 0.217 40 A C 2.669 179.941 177.584 -0.519 0.000 1.181 40 A CA 1.743 53.576 52.037 -0.340 0.000 0.623 40 A CB -0.963 17.913 19.000 -0.207 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.443 41 V N 0.735 120.246 119.914 -0.670 0.000 2.343 41 V HA -0.248 4.728 4.120 1.427 0.000 0.247 41 V C 2.120 177.789 176.094 -0.709 0.000 1.051 41 V CA 2.252 63.989 62.300 -0.938 0.000 1.036 41 V CB -0.796 30.445 31.823 -0.971 0.000 0.654 41 V HN 0.513 nan 8.190 nan 0.000 0.451 42 D N -0.024 120.084 120.400 -0.487 0.000 2.144 42 D HA -0.110 5.386 4.640 1.427 0.000 0.199 42 D C 2.154 178.262 176.300 -0.320 0.000 0.984 42 D CA 1.137 54.929 54.000 -0.346 0.000 0.834 42 D CB -0.060 40.595 40.800 -0.241 0.000 0.955 42 D HN 0.355 nan 8.370 nan 0.000 0.465 43 L N 0.304 121.298 121.223 -0.382 0.000 2.093 43 L HA -0.111 5.085 4.340 1.427 0.000 0.208 43 L C 2.594 179.330 176.870 -0.223 0.000 1.085 43 L CA 0.473 55.136 54.840 -0.295 0.000 0.755 43 L CB -0.234 41.629 42.059 -0.327 0.000 0.904 43 L HN 0.015 nan 8.230 nan 0.000 0.435 44 L N 0.241 121.294 121.223 -0.283 0.000 2.017 44 L HA -0.229 4.967 4.340 1.427 0.000 0.208 44 L C 2.671 179.467 176.870 -0.124 0.000 1.073 44 L CA 1.564 56.281 54.840 -0.204 0.000 0.745 44 L CB -0.430 41.441 42.059 -0.314 0.000 0.894 44 L HN 0.355 nan 8.230 nan 0.000 0.432 45 K N -0.576 119.719 120.400 -0.175 0.000 2.439 45 K HA -0.055 5.121 4.320 1.427 0.000 0.197 45 K C 1.765 178.335 176.600 -0.050 0.000 1.041 45 K CA 1.279 57.533 56.287 -0.054 0.000 0.970 45 K CB -0.261 32.208 32.500 -0.053 0.000 0.773 45 K HN 0.282 nan 8.250 nan 0.000 0.479 46 S N 0.875 116.524 115.700 -0.086 0.000 2.603 46 S HA -0.044 5.282 4.470 1.427 0.000 0.220 46 S C 0.748 175.324 174.600 -0.040 0.000 0.967 46 S CA -0.012 58.151 58.200 -0.062 0.000 0.920 46 S CB -0.644 62.508 63.200 -0.080 0.000 0.773 46 S HN 0.429 nan 8.310 nan 0.000 0.529 47 T N -0.620 113.914 114.554 -0.033 0.000 2.922 47 T HA 0.577 5.783 4.350 1.427 0.000 0.285 47 T C -0.127 174.571 174.700 -0.002 0.000 1.005 47 T CA -0.472 61.618 62.100 -0.016 0.000 1.061 47 T CB 1.570 70.431 68.868 -0.011 0.000 1.007 47 T HN 0.168 nan 8.240 nan 0.000 0.502 48 T N -0.549 114.006 114.554 0.001 0.000 2.910 48 T HA 0.608 5.814 4.350 1.427 0.000 0.287 48 T C 1.552 176.257 174.700 0.008 0.000 1.050 48 T CA -0.191 61.912 62.100 0.005 0.000 1.011 48 T CB 0.871 69.740 68.868 0.003 0.000 1.195 48 T HN 0.847 nan 8.240 nan 0.000 0.540 49 A N 0.680 123.506 122.820 0.009 0.000 2.125 49 A HA 0.236 5.412 4.320 1.427 0.000 0.219 49 A C 2.340 179.928 177.584 0.008 0.000 1.156 49 A CA 1.938 53.981 52.037 0.009 0.000 0.671 49 A CB -1.145 17.860 19.000 0.009 0.000 0.794 49 A HN 1.063 nan 8.150 nan 0.000 0.459 50 A N -0.833 121.991 122.820 0.006 0.000 2.119 50 A HA 0.134 5.310 4.320 1.427 0.000 0.217 50 A C 1.297 178.884 177.584 0.005 0.000 1.153 50 A CA 1.052 53.092 52.037 0.005 0.000 0.692 50 A CB -0.780 18.222 19.000 0.003 0.000 0.799 50 A HN 0.319 nan 8.150 nan 0.000 0.458 51 T N 3.697 118.254 114.554 0.005 0.000 2.829 51 T HA 0.318 5.524 4.350 1.427 0.000 0.293 51 T C -2.190 172.515 174.700 0.008 0.000 0.970 51 T CA -0.548 61.556 62.100 0.005 0.000 1.168 51 T CB 0.424 69.295 68.868 0.005 0.000 0.911 51 T HN 0.320 nan 8.240 nan 0.000 0.535 52 P HA 0.173 nan 4.420 nan 0.000 0.266 52 P C -0.978 176.329 177.300 0.012 0.000 1.195 52 P CA -0.264 62.842 63.100 0.009 0.000 0.768 52 P CB 0.548 32.253 31.700 0.008 0.000 0.838 53 V N 3.656 123.578 119.914 0.013 0.000 2.325 53 V HA 0.239 5.215 4.120 1.427 0.000 0.280 53 V C 0.337 176.439 176.094 0.014 0.000 1.016 53 V CA -0.547 61.763 62.300 0.016 0.000 0.818 53 V CB 1.036 32.869 31.823 0.017 0.000 1.019 53 V HN 0.504 nan 8.190 nan 0.000 0.434 54 K N 4.829 125.238 120.400 0.014 0.000 2.281 54 K HA 0.454 5.629 4.320 1.427 0.000 0.272 54 K C 0.064 176.672 176.600 0.013 0.000 1.048 54 K CA -0.313 55.981 56.287 0.013 0.000 0.898 54 K CB 0.849 33.356 32.500 0.011 0.000 1.128 54 K HN 0.834 nan 8.250 nan 0.000 0.460 55 E N 3.707 123.914 120.200 0.012 0.000 2.151 55 E HA 0.338 5.544 4.350 1.427 0.000 0.275 55 E C -0.513 176.093 176.600 0.010 0.000 0.936 55 E CA -1.161 55.247 56.400 0.012 0.000 0.777 55 E CB 1.471 31.178 29.700 0.012 0.000 1.108 55 E HN 0.322 nan 8.360 nan 0.000 0.401 56 V N 1.966 121.886 119.914 0.009 0.000 2.716 56 V HA 0.809 5.785 4.120 1.427 0.000 0.304 56 V C -0.765 175.334 176.094 0.007 0.000 1.053 56 V CA -0.662 61.642 62.300 0.008 0.000 0.984 56 V CB 0.866 32.693 31.823 0.007 0.000 1.021 56 V HN 0.737 nan 8.190 nan 0.000 0.467 57 L N 0.235 121.461 121.223 0.006 0.000 2.789 57 L HA 0.654 5.850 4.340 1.427 0.000 0.258 57 L C -0.436 176.436 176.870 0.004 0.000 0.966 57 L CA -0.825 54.018 54.840 0.005 0.000 0.916 57 L CB 0.766 42.828 42.059 0.005 0.000 1.475 57 L HN 0.776 nan 8.230 nan 0.000 0.418 58 E N 0.000 120.202 120.200 0.003 0.000 2.725 58 E HA 0.000 5.206 4.350 1.427 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