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 2a56_1_C DATA FIRST_RESID 4 DATA SEQUENCE FLKKTMPFKT TIEGTVNGHY FKCTGKGEGN PFEGTQEMKI EVIEGGPLPF DATA SEQUENCE AFHILSTSC 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.850 175.800 0.083 0.000 0.967 4 F CA 0.000 58.037 58.000 0.062 0.000 1.383 4 F CB 0.000 39.028 39.000 0.046 0.000 1.145 5 L N 1.899 123.281 121.223 0.266 0.000 2.334 5 L HA 0.634 4.981 4.340 0.011 0.000 0.273 5 L C -0.183 176.860 176.870 0.289 0.000 1.013 5 L CA -0.911 54.087 54.840 0.262 0.000 0.816 5 L CB 1.457 43.670 42.059 0.256 0.000 1.278 5 L HN -0.232 nan 8.230 nan 0.000 0.431 6 K N 1.099 121.661 120.400 0.269 0.000 2.306 6 K HA 0.415 4.741 4.320 0.011 0.000 0.236 6 K C 0.304 177.076 176.600 0.287 0.000 1.013 6 K CA -0.877 55.536 56.287 0.209 0.000 0.857 6 K CB 1.752 34.327 32.500 0.125 0.000 1.214 6 K HN 0.381 nan 8.250 nan 0.000 0.449 7 K N 0.553 121.056 120.400 0.172 0.000 2.097 7 K HA -0.027 4.300 4.320 0.011 0.000 0.206 7 K C 0.174 176.880 176.600 0.177 0.000 1.049 7 K CA 1.238 57.633 56.287 0.181 0.000 0.933 7 K CB 0.099 32.641 32.500 0.070 0.000 0.717 7 K HN 0.443 nan 8.250 nan 0.000 0.442 8 T N 1.053 115.686 114.554 0.131 0.000 2.841 8 T HA 0.474 4.830 4.350 0.011 0.000 0.285 8 T C -0.660 174.106 174.700 0.110 0.000 0.991 8 T CA -0.544 61.622 62.100 0.111 0.000 0.966 8 T CB 1.532 70.446 68.868 0.076 0.000 0.962 8 T HN -0.050 nan 8.240 nan 0.000 0.438 9 M N 4.835 124.510 119.600 0.126 0.000 2.327 9 M HA 0.428 4.914 4.480 0.011 0.000 0.298 9 M C -2.553 173.839 176.300 0.153 0.000 1.065 9 M CA -2.157 53.223 55.300 0.133 0.000 0.916 9 M CB 2.947 35.633 32.600 0.144 0.000 1.630 9 M HN 0.290 nan 8.290 nan 0.000 0.442 10 P HA 0.511 nan 4.420 nan 0.000 0.279 10 P C -1.561 175.829 177.300 0.149 0.000 1.252 10 P CA -0.236 62.881 63.100 0.028 0.000 0.811 10 P CB 0.601 32.291 31.700 -0.016 0.000 1.035 11 F N -1.730 118.230 119.950 0.018 0.000 2.626 11 F HA 0.786 5.319 4.527 0.010 0.000 0.311 11 F C -0.816 174.994 175.800 0.017 0.000 1.088 11 F CA -1.243 56.767 58.000 0.016 0.000 0.949 11 F CB 1.904 40.912 39.000 0.013 0.000 1.322 11 F HN 0.062 nan 8.300 nan 0.000 0.461 12 K N 0.592 121.120 120.400 0.214 0.000 2.464 12 K HA 0.661 4.988 4.320 0.011 0.000 0.253 12 K C -1.389 175.311 176.600 0.167 0.000 0.933 12 K CA -0.925 55.433 56.287 0.118 0.000 0.801 12 K CB 2.504 35.039 32.500 0.059 0.000 1.271 12 K HN 0.884 nan 8.250 nan 0.000 0.430 13 T N 0.543 115.181 114.554 0.140 0.000 2.909 13 T HA 0.549 4.905 4.350 0.011 0.000 0.299 13 T C -1.411 173.342 174.700 0.088 0.000 1.073 13 T CA -0.523 61.652 62.100 0.125 0.000 0.999 13 T CB 1.345 70.309 68.868 0.159 0.000 1.098 13 T HN 0.660 nan 8.240 nan 0.000 0.477 14 T N 2.044 116.640 114.554 0.071 0.000 2.861 14 T HA 0.776 5.133 4.350 0.011 0.000 0.287 14 T C -0.675 174.057 174.700 0.053 0.000 1.003 14 T CA -0.739 61.396 62.100 0.058 0.000 0.977 14 T CB 0.781 69.674 68.868 0.041 0.000 0.996 14 T HN 0.536 nan 8.240 nan 0.000 0.448 15 I N 1.818 122.422 120.570 0.057 0.000 2.499 15 I HA 0.492 4.668 4.170 0.011 0.000 0.288 15 I C -0.303 175.789 176.117 -0.041 0.000 1.048 15 I CA -0.699 60.630 61.300 0.049 0.000 1.062 15 I CB 2.262 40.345 38.000 0.139 0.000 1.238 15 I HN 0.725 nan 8.210 nan 0.000 0.426 16 E N 4.344 124.465 120.200 -0.131 0.000 2.222 16 E HA 0.798 5.154 4.350 0.011 0.000 0.267 16 E C -0.953 175.366 176.600 -0.470 0.000 0.884 16 E CA -0.630 55.581 56.400 -0.315 0.000 0.764 16 E CB 2.534 32.154 29.700 -0.135 0.000 1.169 16 E HN 0.834 nan 8.360 nan 0.000 0.413 17 G N 1.361 109.570 108.800 -0.983 0.000 2.576 17 G HA2 0.445 4.411 3.960 0.011 0.000 0.290 17 G HA3 0.445 4.411 3.960 0.011 0.000 0.290 17 G C -1.340 173.091 174.900 -0.781 0.000 1.442 17 G CA -0.482 44.108 45.100 -0.850 0.000 0.792 17 G HN 0.362 nan 8.290 nan 0.000 0.491 18 T N 0.008 114.455 114.554 -0.177 0.000 2.848 18 T HA 0.618 4.974 4.350 0.011 0.000 0.285 18 T C -0.891 173.915 174.700 0.176 0.000 0.995 18 T CA -0.406 61.749 62.100 0.090 0.000 0.970 18 T CB 1.820 70.753 68.868 0.108 0.000 0.976 18 T HN 0.553 nan 8.240 nan 0.000 0.441 19 V N 3.980 124.050 119.914 0.259 0.000 2.525 19 V HA 0.375 4.501 4.120 0.011 0.000 0.299 19 V C 0.003 176.125 176.094 0.047 0.000 1.034 19 V CA -1.040 61.262 62.300 0.003 0.000 0.863 19 V CB 1.416 32.943 31.823 -0.493 0.000 0.999 19 V HN 0.988 nan 8.190 nan 0.000 0.423 20 N N 3.918 122.627 118.700 0.015 0.000 2.710 20 N HA -0.218 4.528 4.740 0.011 0.000 0.249 20 N C 1.174 176.755 175.510 0.117 0.000 1.059 20 N CA 1.891 54.972 53.050 0.053 0.000 0.720 20 N CB -0.980 37.530 38.487 0.038 0.000 0.983 20 N HN 1.520 nan 8.380 nan 0.000 0.544 21 G N -1.624 107.253 108.800 0.127 0.000 2.179 21 G HA2 -0.365 3.602 3.960 0.011 0.000 0.260 21 G HA3 -0.365 3.602 3.960 0.011 0.000 0.260 21 G C -0.201 174.827 174.900 0.213 0.000 0.977 21 G CA 0.495 45.678 45.100 0.139 0.000 0.641 21 G HN 0.788 nan 8.290 nan 0.000 0.533 22 H N -0.231 118.965 119.070 0.211 0.000 2.652 22 H HA 0.471 5.034 4.556 0.010 0.000 0.298 22 H C -0.387 175.188 175.328 0.412 0.000 1.076 22 H CA -0.601 55.630 56.048 0.303 0.000 1.360 22 H CB 0.409 30.383 29.762 0.353 0.000 1.421 22 H HN 0.278 nan 8.280 nan 0.000 0.464 23 Y N 7.283 127.453 120.300 -0.216 0.000 2.309 23 Y HA 0.297 4.853 4.550 0.010 0.000 0.327 23 Y C -1.201 174.659 175.900 -0.066 0.000 1.172 23 Y CA -0.300 57.719 58.100 -0.135 0.000 1.280 23 Y CB 0.316 38.684 38.460 -0.154 0.000 1.234 23 Y HN 0.548 nan 8.280 nan 0.000 0.512 24 F N 2.726 122.209 119.950 -0.779 0.000 2.668 24 F HA 0.674 5.207 4.527 0.010 0.000 0.309 24 F C -1.958 173.480 175.800 -0.604 0.000 1.117 24 F CA -1.428 56.291 58.000 -0.470 0.000 0.951 24 F CB 1.588 40.598 39.000 0.017 0.000 1.323 24 F HN 0.335 nan 8.300 nan 0.000 0.451 25 K N 1.912 122.220 120.400 -0.153 0.000 2.468 25 K HA 0.773 5.100 4.320 0.011 0.000 0.252 25 K C -1.970 174.701 176.600 0.119 0.000 0.932 25 K CA -0.500 55.727 56.287 -0.100 0.000 0.794 25 K CB 2.134 34.583 32.500 -0.086 0.000 1.241 25 K HN 0.953 nan 8.250 nan 0.000 0.428 26 C N 1.452 120.839 119.300 0.146 0.000 2.707 26 C HA 0.689 5.155 4.460 0.011 0.000 0.313 26 C C -0.013 175.041 174.990 0.105 0.000 1.209 26 C CA -0.692 58.420 59.018 0.156 0.000 1.635 26 C CB 1.461 29.343 27.740 0.236 0.000 2.206 26 C HN 0.915 nan 8.230 nan 0.000 0.485 27 T N -0.566 114.040 114.554 0.086 0.000 2.930 27 T HA 0.924 5.280 4.350 0.011 0.000 0.290 27 T C -0.358 174.385 174.700 0.071 0.000 1.052 27 T CA -0.406 61.736 62.100 0.070 0.000 1.017 27 T CB 2.010 70.905 68.868 0.045 0.000 1.137 27 T HN 1.343 nan 8.240 nan 0.000 0.511 28 G N 0.143 108.982 108.800 0.066 0.000 2.720 28 G HA2 0.588 4.555 3.960 0.011 0.000 0.295 28 G HA3 0.588 4.555 3.960 0.011 0.000 0.295 28 G C -1.985 172.921 174.900 0.010 0.000 1.437 28 G CA -0.981 44.153 45.100 0.055 0.000 0.886 28 G HN 0.824 nan 8.290 nan 0.000 0.509 29 K N 0.257 120.617 120.400 -0.066 0.000 2.427 29 K HA 0.753 5.080 4.320 0.011 0.000 0.252 29 K C -0.272 176.109 176.600 -0.365 0.000 0.931 29 K CA -0.576 55.600 56.287 -0.185 0.000 0.793 29 K CB 2.205 34.628 32.500 -0.129 0.000 1.211 29 K HN 0.975 nan 8.250 nan 0.000 0.426 30 G N 1.685 109.995 108.800 -0.816 0.000 2.687 30 G HA2 0.471 4.437 3.960 0.011 0.000 0.291 30 G HA3 0.471 4.437 3.960 0.011 0.000 0.291 30 G C -1.781 172.453 174.900 -1.111 0.000 1.420 30 G CA -0.436 43.954 45.100 -1.182 0.000 0.796 30 G HN 0.548 nan 8.290 nan 0.000 0.485 31 E N -1.396 118.480 120.200 -0.539 0.000 2.375 31 E HA 0.602 4.958 4.350 0.011 0.000 0.280 31 E C -0.604 176.102 176.600 0.176 0.000 0.972 31 E CA -0.666 55.673 56.400 -0.102 0.000 0.782 31 E CB 2.236 31.887 29.700 -0.081 0.000 1.229 31 E HN 1.101 nan 8.360 nan 0.000 0.439 32 G N 1.640 110.579 108.800 0.231 0.000 2.600 32 G HA2 0.310 4.277 3.960 0.011 0.000 0.293 32 G HA3 0.310 4.277 3.960 0.011 0.000 0.293 32 G C -1.588 173.393 174.900 0.135 0.000 1.408 32 G CA -0.788 44.424 45.100 0.187 0.000 0.782 32 G HN 0.384 nan 8.290 nan 0.000 0.482 33 N N 1.169 119.933 118.700 0.107 0.000 2.546 33 N HA 0.393 5.139 4.740 0.011 0.000 0.238 33 N C -1.828 173.731 175.510 0.081 0.000 0.984 33 N CA -1.840 51.279 53.050 0.114 0.000 0.935 33 N CB 2.185 40.737 38.487 0.110 0.000 1.122 33 N HN 0.052 nan 8.380 nan 0.000 0.510 34 P HA -0.060 nan 4.420 nan 0.000 0.218 34 P C 0.777 177.914 177.300 -0.270 0.000 1.148 34 P CA 1.156 64.151 63.100 -0.175 0.000 0.822 34 P CB 0.143 31.638 31.700 -0.340 0.000 0.784 35 F N -0.319 119.645 119.950 0.024 0.000 2.416 35 F HA 0.043 4.575 4.527 0.008 0.000 0.296 35 F C 2.093 177.903 175.800 0.017 0.000 1.099 35 F CA 0.887 58.898 58.000 0.019 0.000 1.427 35 F CB -0.795 38.217 39.000 0.019 0.000 1.079 35 F HN -0.064 nan 8.300 nan 0.000 0.536 36 E N -0.268 120.037 120.200 0.175 0.000 2.371 36 E HA 0.113 4.470 4.350 0.011 0.000 0.194 36 E C 1.633 178.267 176.600 0.056 0.000 1.012 36 E CA 0.524 56.985 56.400 0.102 0.000 0.860 36 E CB -0.114 29.641 29.700 0.092 0.000 0.811 36 E HN 0.383 nan 8.360 nan 0.000 0.502 37 G N 2.243 111.061 108.800 0.030 0.000 2.160 37 G HA2 -0.273 3.694 3.960 0.011 0.000 0.244 37 G HA3 -0.273 3.694 3.960 0.011 0.000 0.244 37 G C 0.276 175.182 174.900 0.010 0.000 1.022 37 G CA 0.580 45.679 45.100 -0.001 0.000 0.741 37 G HN 0.330 nan 8.290 nan 0.000 0.508 38 T N -2.344 112.228 114.554 0.030 0.000 2.885 38 T HA 0.801 5.157 4.350 0.011 0.000 0.285 38 T C -0.534 174.206 174.700 0.067 0.000 1.019 38 T CA 0.135 62.261 62.100 0.043 0.000 1.010 38 T CB 2.485 71.382 68.868 0.049 0.000 1.022 38 T HN 1.306 nan 8.240 nan 0.000 0.466 39 Q N 0.461 120.312 119.800 0.085 0.000 2.522 39 Q HA 0.650 4.997 4.340 0.011 0.000 0.285 39 Q C -1.764 174.333 176.000 0.162 0.000 0.982 39 Q CA -1.063 54.836 55.803 0.161 0.000 0.805 39 Q CB 2.163 31.012 28.738 0.185 0.000 1.457 39 Q HN 0.805 nan 8.270 nan 0.000 0.394 40 E N 1.707 122.024 120.200 0.196 0.000 2.331 40 E HA 0.649 5.006 4.350 0.011 0.000 0.275 40 E C -1.581 175.091 176.600 0.119 0.000 0.895 40 E CA -0.737 55.742 56.400 0.132 0.000 0.753 40 E CB 2.253 31.988 29.700 0.059 0.000 1.216 40 E HN 0.671 nan 8.360 nan 0.000 0.434 41 M N 1.473 121.138 119.600 0.108 0.000 2.569 41 M HA 0.548 5.035 4.480 0.011 0.000 0.279 41 M C -1.752 174.555 176.300 0.011 0.000 1.253 41 M CA -0.980 54.342 55.300 0.037 0.000 0.867 41 M CB 2.379 35.108 32.600 0.214 0.000 1.727 41 M HN 0.215 nan 8.290 nan 0.000 0.467 42 K N 2.357 122.736 120.400 -0.035 0.000 2.307 42 K HA 0.690 5.017 4.320 0.011 0.000 0.263 42 K C -1.983 174.603 176.600 -0.023 0.000 0.973 42 K CA -0.541 55.718 56.287 -0.047 0.000 0.846 42 K CB 1.179 33.641 32.500 -0.064 0.000 1.100 42 K HN 0.749 nan 8.250 nan 0.000 0.438 43 I N 3.222 123.767 120.570 -0.042 0.000 2.404 43 I HA 0.263 4.439 4.170 0.011 0.000 0.293 43 I C -0.426 175.657 176.117 -0.056 0.000 0.992 43 I CA -0.348 60.954 61.300 0.004 0.000 1.149 43 I CB 1.886 39.955 38.000 0.113 0.000 1.315 43 I HN 0.495 nan 8.210 nan 0.000 0.446 44 E N 4.939 125.138 120.200 -0.001 0.000 2.199 44 E HA 0.425 4.782 4.350 0.011 0.000 0.265 44 E C -1.199 175.422 176.600 0.034 0.000 0.882 44 E CA -0.868 55.524 56.400 -0.013 0.000 0.759 44 E CB 2.522 32.215 29.700 -0.011 0.000 1.148 44 E HN 0.263 nan 8.360 nan 0.000 0.412 45 V N 5.430 125.358 119.914 0.023 0.000 2.415 45 V HA 0.013 4.139 4.120 0.011 0.000 0.267 45 V C 1.276 177.403 176.094 0.054 0.000 1.042 45 V CA 0.396 62.734 62.300 0.065 0.000 1.000 45 V CB -0.270 31.576 31.823 0.039 0.000 1.015 45 V HN 0.672 nan 8.190 nan 0.000 0.478 46 I N 1.068 121.680 120.570 0.070 0.000 3.228 46 I HA 0.397 4.574 4.170 0.011 0.000 0.279 46 I C 0.615 176.772 176.117 0.067 0.000 1.221 46 I CA 0.586 61.919 61.300 0.056 0.000 1.458 46 I CB 0.275 38.305 38.000 0.050 0.000 1.105 46 I HN 0.496 nan 8.210 nan 0.000 0.445 47 E N 0.901 121.152 120.200 0.084 0.000 2.331 47 E HA 0.465 4.821 4.350 0.011 0.000 0.275 47 E C -0.078 176.599 176.600 0.129 0.000 0.895 47 E CA -0.360 56.102 56.400 0.103 0.000 0.753 47 E CB 2.069 31.844 29.700 0.126 0.000 1.216 47 E HN 0.253 nan 8.360 nan 0.000 0.434 48 G N 1.675 110.567 108.800 0.153 0.000 2.143 48 G HA2 -0.235 3.731 3.960 0.011 0.000 0.248 48 G HA3 -0.235 3.731 3.960 0.011 0.000 0.248 48 G C 0.352 175.433 174.900 0.302 0.000 0.991 48 G CA 0.006 45.240 45.100 0.222 0.000 0.689 48 G HN 0.698 nan 8.290 nan 0.000 0.522 49 G N 0.054 108.944 108.800 0.150 0.000 2.451 49 G HA2 0.740 4.706 3.960 0.011 0.000 0.303 49 G HA3 0.740 4.706 3.960 0.011 0.000 0.303 49 G C -1.113 173.812 174.900 0.041 0.000 1.166 49 G CA -0.495 44.640 45.100 0.059 0.000 0.884 49 G HN 0.358 nan 8.290 nan 0.000 0.514 50 P HA 0.238 nan 4.420 nan 0.000 0.275 50 P C -0.079 177.117 177.300 -0.173 0.000 1.227 50 P CA -0.439 62.612 63.100 -0.082 0.000 0.781 50 P CB 1.140 32.791 31.700 -0.081 0.000 0.906 51 L N 4.610 125.655 121.223 -0.296 0.000 2.499 51 L HA 0.044 4.390 4.340 0.011 0.000 0.273 51 L C -0.822 175.691 176.870 -0.594 0.000 1.195 51 L CA -1.058 53.404 54.840 -0.630 0.000 0.882 51 L CB -0.080 41.417 42.059 -0.937 0.000 1.133 51 L HN 0.367 nan 8.230 nan 0.000 0.483 52 P HA 0.032 nan 4.420 nan 0.000 0.255 52 P C -0.604 176.618 177.300 -0.130 0.000 1.301 52 P CA 0.350 63.262 63.100 -0.314 0.000 0.817 52 P CB -0.120 31.419 31.700 -0.269 0.000 1.259 53 F N -2.169 117.693 119.950 -0.146 0.000 2.629 53 F HA 0.798 5.331 4.527 0.010 0.000 0.316 53 F C -0.513 175.262 175.800 -0.041 0.000 1.081 53 F CA -2.479 55.470 58.000 -0.086 0.000 0.954 53 F CB 0.409 39.352 39.000 -0.095 0.000 1.337 53 F HN -0.204 nan 8.300 nan 0.000 0.474 54 A N 1.694 124.671 122.820 0.262 0.000 2.548 54 A HA 0.158 4.484 4.320 0.011 0.000 0.247 54 A C 0.622 178.396 177.584 0.316 0.000 1.067 54 A CA -0.178 52.022 52.037 0.271 0.000 0.757 54 A CB -0.664 18.506 19.000 0.283 0.000 0.996 54 A HN 0.970 nan 8.150 nan 0.000 0.504 55 F N 2.563 122.535 119.950 0.036 0.000 2.250 55 F HA -0.229 4.304 4.527 0.010 0.000 0.301 55 F C 1.837 177.631 175.800 -0.011 0.000 1.077 55 F CA 2.404 60.366 58.000 -0.062 0.000 1.348 55 F CB -0.349 38.534 39.000 -0.194 0.000 1.040 55 F HN 0.859 nan 8.300 nan 0.000 0.509 56 H N 0.250 119.362 119.070 0.069 0.000 2.431 56 H HA -0.210 4.353 4.556 0.011 0.000 0.297 56 H C 2.197 177.462 175.328 -0.106 0.000 1.115 56 H CA 2.159 58.207 56.048 0.000 0.000 1.277 56 H CB -0.795 28.995 29.762 0.046 0.000 1.372 56 H HN 0.558 nan 8.280 nan 0.000 0.516 57 I N -1.652 118.925 120.570 0.011 0.000 3.001 57 I HA -0.070 4.106 4.170 0.011 0.000 0.268 57 I C 1.065 177.088 176.117 -0.157 0.000 1.267 57 I CA 1.207 62.469 61.300 -0.063 0.000 1.472 57 I CB -0.134 37.818 38.000 -0.080 0.000 1.089 57 I HN 0.121 nan 8.210 nan 0.000 0.468 58 L N 0.013 121.041 121.223 -0.326 0.000 2.585 58 L HA 0.182 4.529 4.340 0.011 0.000 0.226 58 L C 2.343 178.986 176.870 -0.378 0.000 1.113 58 L CA -0.017 54.587 54.840 -0.394 0.000 0.876 58 L CB -0.303 41.394 42.059 -0.604 0.000 1.072 58 L HN 0.122 nan 8.230 nan 0.000 0.468 59 S N 0.439 115.942 115.700 -0.330 0.000 2.365 59 S HA -0.200 4.276 4.470 0.011 0.000 0.225 59 S C 2.047 176.614 174.600 -0.056 0.000 1.039 59 S CA 2.263 60.378 58.200 -0.142 0.000 1.033 59 S CB -0.382 62.798 63.200 -0.034 0.000 0.887 59 S HN 0.644 nan 8.310 nan 0.000 0.447 60 T N -1.147 113.374 114.554 -0.054 0.000 3.160 60 T HA 0.193 4.550 4.350 0.011 0.000 0.257 60 T C 1.315 175.995 174.700 -0.034 0.000 1.147 60 T CA 0.729 62.809 62.100 -0.033 0.000 1.064 60 T CB -0.040 68.810 68.868 -0.029 0.000 0.949 60 T HN 0.184 nan 8.240 nan 0.000 0.526 61 S N -0.122 115.555 115.700 -0.038 0.000 2.512 61 S HA 0.276 4.753 4.470 0.011 0.000 0.216 61 S C 1.199 175.805 174.600 0.010 0.000 1.006 61 S CA -0.606 57.584 58.200 -0.016 0.000 0.915 61 S CB -0.218 62.977 63.200 -0.008 0.000 0.824 61 S HN 0.615 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.314 119.300 0.023 0.000 0.000 62 C HA 0.000 4.466 4.460 0.011 0.000 0.000 62 C CA 0.000 59.069 59.018 0.086 0.000 0.000 62 C CB 0.000 27.828 27.740 0.147 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000