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 2a53_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 0.000 175.847 175.800 0.078 0.000 0.967 4 F CA 0.000 58.034 58.000 0.057 0.000 1.383 4 F CB 0.000 39.026 39.000 0.043 0.000 1.145 5 L N 2.162 123.541 121.223 0.260 0.000 2.334 5 L HA 0.584 4.931 4.340 0.011 0.000 0.275 5 L C -0.042 176.986 176.870 0.264 0.000 1.036 5 L CA -0.799 54.196 54.840 0.258 0.000 0.807 5 L CB 1.257 43.486 42.059 0.284 0.000 1.231 5 L HN -0.206 nan 8.230 nan 0.000 0.438 6 K N 1.244 121.798 120.400 0.256 0.000 2.306 6 K HA 0.388 4.714 4.320 0.011 0.000 0.236 6 K C 0.230 177.011 176.600 0.302 0.000 1.013 6 K CA -0.844 55.567 56.287 0.207 0.000 0.857 6 K CB 1.744 34.319 32.500 0.124 0.000 1.214 6 K HN 0.367 nan 8.250 nan 0.000 0.449 7 K N 0.487 121.003 120.400 0.193 0.000 2.288 7 K HA 0.019 4.346 4.320 0.011 0.000 0.201 7 K C 0.026 176.739 176.600 0.188 0.000 1.048 7 K CA 0.981 57.401 56.287 0.223 0.000 0.956 7 K CB 0.234 32.787 32.500 0.089 0.000 0.746 7 K HN 0.436 nan 8.250 nan 0.000 0.461 8 T N 1.079 115.716 114.554 0.139 0.000 2.879 8 T HA 0.477 4.834 4.350 0.011 0.000 0.290 8 T C -0.634 174.135 174.700 0.116 0.000 0.993 8 T CA -0.589 61.580 62.100 0.116 0.000 0.975 8 T CB 1.667 70.584 68.868 0.082 0.000 0.981 8 T HN -0.070 nan 8.240 nan 0.000 0.439 9 M N 4.576 124.252 119.600 0.128 0.000 2.393 9 M HA 0.442 4.929 4.480 0.011 0.000 0.299 9 M C -2.607 173.796 176.300 0.172 0.000 1.103 9 M CA -2.130 53.252 55.300 0.137 0.000 0.910 9 M CB 3.007 35.688 32.600 0.135 0.000 1.659 9 M HN 0.297 nan 8.290 nan 0.000 0.445 10 P HA 0.580 nan 4.420 nan 0.000 0.278 10 P C -1.577 175.857 177.300 0.224 0.000 1.258 10 P CA -0.282 62.875 63.100 0.094 0.000 0.811 10 P CB 0.755 32.467 31.700 0.021 0.000 1.063 11 F N -1.994 117.966 119.950 0.017 0.000 2.645 11 F HA 0.778 5.311 4.527 0.009 0.000 0.310 11 F C -1.000 174.810 175.800 0.017 0.000 1.102 11 F CA -1.192 56.817 58.000 0.016 0.000 0.952 11 F CB 1.874 40.881 39.000 0.012 0.000 1.326 11 F HN 0.077 nan 8.300 nan 0.000 0.456 12 K N 0.519 121.033 120.400 0.191 0.000 2.469 12 K HA 0.690 5.016 4.320 0.011 0.000 0.254 12 K C -1.439 175.257 176.600 0.160 0.000 0.939 12 K CA -1.020 55.322 56.287 0.092 0.000 0.812 12 K CB 2.505 35.033 32.500 0.047 0.000 1.301 12 K HN 0.858 nan 8.250 nan 0.000 0.433 13 T N 0.501 115.132 114.554 0.127 0.000 2.903 13 T HA 0.543 4.900 4.350 0.011 0.000 0.299 13 T C -1.511 173.241 174.700 0.087 0.000 1.093 13 T CA -0.536 61.639 62.100 0.125 0.000 1.002 13 T CB 1.434 70.402 68.868 0.167 0.000 1.127 13 T HN 0.678 nan 8.240 nan 0.000 0.488 14 T N 1.969 116.566 114.554 0.072 0.000 2.861 14 T HA 0.787 5.144 4.350 0.011 0.000 0.287 14 T C -0.682 174.050 174.700 0.053 0.000 1.003 14 T CA -0.725 61.410 62.100 0.058 0.000 0.977 14 T CB 0.781 69.673 68.868 0.040 0.000 0.996 14 T HN 0.528 nan 8.240 nan 0.000 0.448 15 I N 1.784 122.387 120.570 0.054 0.000 2.533 15 I HA 0.547 4.723 4.170 0.011 0.000 0.290 15 I C -0.377 175.703 176.117 -0.061 0.000 1.056 15 I CA -0.733 60.592 61.300 0.041 0.000 1.057 15 I CB 2.377 40.460 38.000 0.140 0.000 1.240 15 I HN 0.767 nan 8.210 nan 0.000 0.423 16 E N 4.123 124.226 120.200 -0.161 0.000 2.272 16 E HA 0.784 5.141 4.350 0.011 0.000 0.269 16 E C -1.141 175.149 176.600 -0.517 0.000 0.877 16 E CA -0.615 55.569 56.400 -0.360 0.000 0.755 16 E CB 2.532 32.144 29.700 -0.146 0.000 1.192 16 E HN 0.811 nan 8.360 nan 0.000 0.422 17 G N 1.296 109.470 108.800 -1.042 0.000 2.623 17 G HA2 0.511 4.478 3.960 0.011 0.000 0.290 17 G HA3 0.511 4.478 3.960 0.011 0.000 0.290 17 G C -1.341 173.170 174.900 -0.648 0.000 1.437 17 G CA -0.496 44.109 45.100 -0.824 0.000 0.798 17 G HN 0.365 nan 8.290 nan 0.000 0.488 18 T N -0.082 114.413 114.554 -0.099 0.000 2.881 18 T HA 0.607 4.963 4.350 0.011 0.000 0.290 18 T C -0.990 173.819 174.700 0.182 0.000 1.000 18 T CA -0.385 61.794 62.100 0.133 0.000 0.978 18 T CB 1.837 70.780 68.868 0.124 0.000 0.997 18 T HN 0.558 nan 8.240 nan 0.000 0.443 19 V N 3.950 124.003 119.914 0.232 0.000 2.525 19 V HA 0.388 4.514 4.120 0.011 0.000 0.299 19 V C -0.026 176.086 176.094 0.029 0.000 1.034 19 V CA -1.020 61.265 62.300 -0.025 0.000 0.863 19 V CB 1.407 32.909 31.823 -0.535 0.000 0.999 19 V HN 0.996 nan 8.190 nan 0.000 0.423 20 N N 3.960 122.665 118.700 0.008 0.000 2.727 20 N HA -0.212 4.535 4.740 0.011 0.000 0.249 20 N C 1.149 176.726 175.510 0.113 0.000 1.048 20 N CA 1.906 54.984 53.050 0.047 0.000 0.714 20 N CB -0.986 37.520 38.487 0.032 0.000 0.959 20 N HN 1.513 nan 8.380 nan 0.000 0.544 21 G N -1.652 107.221 108.800 0.122 0.000 2.199 21 G HA2 -0.361 3.606 3.960 0.011 0.000 0.254 21 G HA3 -0.361 3.606 3.960 0.011 0.000 0.254 21 G C -0.200 174.822 174.900 0.203 0.000 0.982 21 G CA 0.469 45.650 45.100 0.135 0.000 0.632 21 G HN 0.759 nan 8.290 nan 0.000 0.529 22 H N -0.168 119.021 119.070 0.197 0.000 2.705 22 H HA 0.463 5.025 4.556 0.011 0.000 0.291 22 H C -0.407 175.157 175.328 0.394 0.000 1.085 22 H CA -0.598 55.623 56.048 0.288 0.000 1.357 22 H CB 0.354 30.314 29.762 0.329 0.000 1.419 22 H HN 0.280 nan 8.280 nan 0.000 0.462 23 Y N 7.314 127.516 120.300 -0.163 0.000 2.309 23 Y HA 0.274 4.830 4.550 0.010 0.000 0.327 23 Y C -1.155 174.782 175.900 0.061 0.000 1.172 23 Y CA -0.236 57.827 58.100 -0.063 0.000 1.280 23 Y CB 0.249 38.637 38.460 -0.120 0.000 1.234 23 Y HN 0.545 nan 8.280 nan 0.000 0.512 24 F N 3.110 122.584 119.950 -0.793 0.000 2.668 24 F HA 0.671 5.204 4.527 0.010 0.000 0.309 24 F C -1.934 173.501 175.800 -0.608 0.000 1.117 24 F CA -1.422 56.291 58.000 -0.478 0.000 0.951 24 F CB 1.626 40.633 39.000 0.011 0.000 1.323 24 F HN 0.364 nan 8.300 nan 0.000 0.451 25 K N 1.814 122.118 120.400 -0.160 0.000 2.501 25 K HA 0.775 5.101 4.320 0.011 0.000 0.252 25 K C -2.049 174.619 176.600 0.115 0.000 0.934 25 K CA -0.417 55.803 56.287 -0.112 0.000 0.797 25 K CB 2.100 34.550 32.500 -0.084 0.000 1.270 25 K HN 0.990 nan 8.250 nan 0.000 0.431 26 C N 1.444 120.827 119.300 0.138 0.000 2.779 26 C HA 0.721 5.188 4.460 0.011 0.000 0.314 26 C C -0.224 174.826 174.990 0.101 0.000 1.231 26 C CA -0.665 58.444 59.018 0.151 0.000 1.652 26 C CB 1.479 29.358 27.740 0.232 0.000 2.198 26 C HN 0.915 nan 8.230 nan 0.000 0.483 27 T N -0.719 113.884 114.554 0.082 0.000 2.930 27 T HA 0.922 5.278 4.350 0.011 0.000 0.290 27 T C -0.381 174.355 174.700 0.060 0.000 1.052 27 T CA -0.351 61.787 62.100 0.063 0.000 1.017 27 T CB 2.013 70.905 68.868 0.039 0.000 1.137 27 T HN 1.370 nan 8.240 nan 0.000 0.511 28 G N 0.095 108.925 108.800 0.051 0.000 2.698 28 G HA2 0.627 4.593 3.960 0.011 0.000 0.293 28 G HA3 0.627 4.593 3.960 0.011 0.000 0.293 28 G C -2.017 172.867 174.900 -0.027 0.000 1.437 28 G CA -1.034 44.083 45.100 0.029 0.000 0.852 28 G HN 0.834 nan 8.290 nan 0.000 0.499 29 K N -0.152 120.181 120.400 -0.110 0.000 2.525 29 K HA 0.706 5.033 4.320 0.011 0.000 0.254 29 K C -0.327 176.024 176.600 -0.415 0.000 0.934 29 K CA -0.467 55.684 56.287 -0.228 0.000 0.802 29 K CB 2.157 34.570 32.500 -0.145 0.000 1.295 29 K HN 1.070 nan 8.250 nan 0.000 0.433 30 G N 1.589 109.882 108.800 -0.845 0.000 2.721 30 G HA2 0.498 4.464 3.960 0.011 0.000 0.296 30 G HA3 0.498 4.464 3.960 0.011 0.000 0.296 30 G C -1.755 172.617 174.900 -0.879 0.000 1.383 30 G CA -0.449 44.030 45.100 -1.035 0.000 0.788 30 G HN 0.539 nan 8.290 nan 0.000 0.500 31 E N -1.532 118.435 120.200 -0.389 0.000 2.372 31 E HA 0.603 4.959 4.350 0.011 0.000 0.279 31 E C -0.593 176.137 176.600 0.217 0.000 0.946 31 E CA -0.636 55.756 56.400 -0.014 0.000 0.769 31 E CB 2.176 31.858 29.700 -0.032 0.000 1.230 31 E HN 1.085 nan 8.360 nan 0.000 0.442 32 G N 1.540 110.490 108.800 0.251 0.000 2.663 32 G HA2 0.325 4.291 3.960 0.011 0.000 0.299 32 G HA3 0.325 4.291 3.960 0.011 0.000 0.299 32 G C -1.569 173.407 174.900 0.126 0.000 1.372 32 G CA -0.738 44.472 45.100 0.185 0.000 0.781 32 G HN 0.409 nan 8.290 nan 0.000 0.491 33 N N 1.053 119.809 118.700 0.094 0.000 2.621 33 N HA 0.342 5.089 4.740 0.011 0.000 0.237 33 N C -2.025 173.518 175.510 0.054 0.000 0.997 33 N CA -1.429 51.682 53.050 0.101 0.000 0.918 33 N CB 2.261 40.809 38.487 0.102 0.000 1.122 33 N HN 0.039 nan 8.380 nan 0.000 0.510 34 P HA -0.057 nan 4.420 nan 0.000 0.218 34 P C 0.782 177.853 177.300 -0.381 0.000 1.148 34 P CA 1.184 64.130 63.100 -0.256 0.000 0.822 34 P CB 0.141 31.574 31.700 -0.444 0.000 0.784 35 F N -0.650 119.312 119.950 0.019 0.000 2.473 35 F HA 0.067 4.599 4.527 0.008 0.000 0.294 35 F C 2.070 177.878 175.800 0.014 0.000 1.103 35 F CA 0.779 58.788 58.000 0.015 0.000 1.442 35 F CB -0.703 38.306 39.000 0.016 0.000 1.097 35 F HN -0.075 nan 8.300 nan 0.000 0.547 36 E N -0.192 120.103 120.200 0.158 0.000 2.435 36 E HA 0.114 4.470 4.350 0.011 0.000 0.195 36 E C 1.615 178.242 176.600 0.046 0.000 1.029 36 E CA 0.516 56.972 56.400 0.094 0.000 0.865 36 E CB -0.097 29.656 29.700 0.088 0.000 0.833 36 E HN 0.386 nan 8.360 nan 0.000 0.510 37 G N 2.307 111.115 108.800 0.013 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 0.282 175.182 174.900 0.001 0.000 1.022 37 G CA 0.626 45.718 45.100 -0.013 0.000 0.741 37 G HN 0.333 nan 8.290 nan 0.000 0.508 38 T N -2.525 112.041 114.554 0.020 0.000 2.887 38 T HA 0.803 5.160 4.350 0.011 0.000 0.288 38 T C -0.613 174.122 174.700 0.060 0.000 1.021 38 T CA 0.158 62.280 62.100 0.037 0.000 1.000 38 T CB 2.527 71.422 68.868 0.045 0.000 1.034 38 T HN 1.381 nan 8.240 nan 0.000 0.467 39 Q N 0.456 120.304 119.800 0.082 0.000 2.527 39 Q HA 0.639 4.986 4.340 0.011 0.000 0.280 39 Q C -1.788 174.309 176.000 0.160 0.000 0.977 39 Q CA -1.023 54.874 55.803 0.157 0.000 0.837 39 Q CB 2.129 30.970 28.738 0.172 0.000 1.454 39 Q HN 0.823 nan 8.270 nan 0.000 0.387 40 E N 1.983 122.295 120.200 0.187 0.000 2.356 40 E HA 0.679 5.035 4.350 0.011 0.000 0.275 40 E C -1.590 175.061 176.600 0.085 0.000 0.904 40 E CA -0.814 55.658 56.400 0.121 0.000 0.757 40 E CB 2.353 32.084 29.700 0.053 0.000 1.232 40 E HN 0.688 nan 8.360 nan 0.000 0.442 41 M N 1.748 121.387 119.600 0.065 0.000 2.569 41 M HA 0.535 5.022 4.480 0.011 0.000 0.279 41 M C -1.944 174.337 176.300 -0.032 0.000 1.253 41 M CA -0.910 54.370 55.300 -0.032 0.000 0.867 41 M CB 2.384 35.024 32.600 0.065 0.000 1.727 41 M HN 0.272 nan 8.290 nan 0.000 0.467 42 K N 2.436 122.792 120.400 -0.073 0.000 2.274 42 K HA 0.666 4.993 4.320 0.011 0.000 0.262 42 K C -2.034 174.535 176.600 -0.052 0.000 0.961 42 K CA -0.569 55.673 56.287 -0.074 0.000 0.833 42 K CB 1.262 33.713 32.500 -0.082 0.000 1.102 42 K HN 0.747 nan 8.250 nan 0.000 0.436 43 I N 3.352 123.883 120.570 -0.066 0.000 2.404 43 I HA 0.246 4.423 4.170 0.011 0.000 0.293 43 I C -0.452 175.626 176.117 -0.066 0.000 0.992 43 I CA -0.333 60.958 61.300 -0.016 0.000 1.149 43 I CB 1.878 39.922 38.000 0.072 0.000 1.315 43 I HN 0.514 nan 8.210 nan 0.000 0.446 44 E N 4.993 125.186 120.200 -0.011 0.000 2.176 44 E HA 0.470 4.827 4.350 0.011 0.000 0.267 44 E C -1.176 175.442 176.600 0.030 0.000 0.893 44 E CA -0.908 55.482 56.400 -0.017 0.000 0.761 44 E CB 2.528 32.219 29.700 -0.015 0.000 1.133 44 E HN 0.243 nan 8.360 nan 0.000 0.409 45 V N 5.084 125.010 119.914 0.020 0.000 2.427 45 V HA 0.049 4.175 4.120 0.011 0.000 0.268 45 V C 1.132 177.260 176.094 0.056 0.000 1.046 45 V CA 0.281 62.619 62.300 0.063 0.000 0.970 45 V CB 0.055 31.899 31.823 0.035 0.000 1.001 45 V HN 0.677 nan 8.190 nan 0.000 0.476 46 I N 1.088 121.703 120.570 0.075 0.000 3.708 46 I HA 0.457 4.633 4.170 0.011 0.000 0.302 46 I C 0.553 176.715 176.117 0.075 0.000 1.255 46 I CA 0.420 61.757 61.300 0.061 0.000 1.362 46 I CB 0.398 38.429 38.000 0.053 0.000 1.100 46 I HN 0.491 nan 8.210 nan 0.000 0.434 47 E N 0.976 121.234 120.200 0.096 0.000 2.331 47 E HA 0.488 4.844 4.350 0.011 0.000 0.275 47 E C -0.062 176.627 176.600 0.148 0.000 0.895 47 E CA -0.395 56.077 56.400 0.121 0.000 0.753 47 E CB 2.040 31.835 29.700 0.157 0.000 1.216 47 E HN 0.259 nan 8.360 nan 0.000 0.434 48 G N 1.718 110.621 108.800 0.171 0.000 2.143 48 G HA2 -0.233 3.733 3.960 0.011 0.000 0.248 48 G HA3 -0.233 3.733 3.960 0.011 0.000 0.248 48 G C 0.377 175.458 174.900 0.301 0.000 0.991 48 G CA -0.056 45.198 45.100 0.256 0.000 0.689 48 G HN 0.712 nan 8.290 nan 0.000 0.522 49 G N 0.109 108.997 108.800 0.147 0.000 2.451 49 G HA2 0.722 4.688 3.960 0.011 0.000 0.303 49 G HA3 0.722 4.688 3.960 0.011 0.000 0.303 49 G C -1.138 173.786 174.900 0.040 0.000 1.166 49 G CA -0.475 44.657 45.100 0.054 0.000 0.884 49 G HN 0.348 nan 8.290 nan 0.000 0.514 50 P HA 0.222 nan 4.420 nan 0.000 0.275 50 P C 0.007 177.206 177.300 -0.169 0.000 1.227 50 P CA -0.420 62.631 63.100 -0.082 0.000 0.781 50 P CB 1.089 32.740 31.700 -0.080 0.000 0.906 51 L N 4.802 125.852 121.223 -0.288 0.000 2.540 51 L HA 0.030 4.377 4.340 0.011 0.000 0.276 51 L C -0.876 175.640 176.870 -0.591 0.000 1.212 51 L CA -0.985 53.490 54.840 -0.608 0.000 0.893 51 L CB -0.108 41.384 42.059 -0.945 0.000 1.138 51 L HN 0.367 nan 8.230 nan 0.000 0.491 52 P HA 0.075 nan 4.420 nan 0.000 0.253 52 P C -0.754 176.462 177.300 -0.140 0.000 1.459 52 P CA 0.217 63.120 63.100 -0.329 0.000 0.908 52 P CB -0.180 31.335 31.700 -0.308 0.000 1.470 53 F N -2.575 117.285 119.950 -0.149 0.000 2.662 53 F HA 0.775 5.308 4.527 0.010 0.000 0.312 53 F C -0.848 174.925 175.800 -0.045 0.000 1.113 53 F CA -2.389 55.556 58.000 -0.092 0.000 0.951 53 F CB 0.395 39.333 39.000 -0.104 0.000 1.344 53 F HN -0.182 nan 8.300 nan 0.000 0.462 54 A N 1.474 124.454 122.820 0.266 0.000 2.524 54 A HA 0.241 4.567 4.320 0.011 0.000 0.250 54 A C 0.520 178.297 177.584 0.321 0.000 1.078 54 A CA -0.212 51.984 52.037 0.265 0.000 0.761 54 A CB -0.544 18.611 19.000 0.259 0.000 1.012 54 A HN 0.962 nan 8.150 nan 0.000 0.500 55 F N 2.397 122.384 119.950 0.062 0.000 2.250 55 F HA -0.207 4.326 4.527 0.010 0.000 0.301 55 F C 1.811 177.615 175.800 0.007 0.000 1.077 55 F CA 2.291 60.264 58.000 -0.045 0.000 1.348 55 F CB -0.332 38.557 39.000 -0.184 0.000 1.040 55 F HN 0.851 nan 8.300 nan 0.000 0.509 56 H N 0.208 119.306 119.070 0.047 0.000 2.426 56 H HA -0.177 4.386 4.556 0.011 0.000 0.298 56 H C 2.228 177.486 175.328 -0.117 0.000 1.107 56 H CA 2.000 58.038 56.048 -0.017 0.000 1.298 56 H CB -0.773 29.012 29.762 0.037 0.000 1.377 56 H HN 0.543 nan 8.280 nan 0.000 0.519 57 I N -1.712 118.865 120.570 0.013 0.000 3.001 57 I HA -0.068 4.108 4.170 0.011 0.000 0.268 57 I C 1.042 177.068 176.117 -0.150 0.000 1.267 57 I CA 1.184 62.450 61.300 -0.058 0.000 1.472 57 I CB -0.133 37.822 38.000 -0.076 0.000 1.089 57 I HN 0.129 nan 8.210 nan 0.000 0.468 58 L N 0.090 121.120 121.223 -0.321 0.000 2.585 58 L HA 0.171 4.518 4.340 0.011 0.000 0.226 58 L C 2.326 178.969 176.870 -0.377 0.000 1.113 58 L CA 0.007 54.610 54.840 -0.395 0.000 0.876 58 L CB -0.238 41.441 42.059 -0.633 0.000 1.072 58 L HN 0.134 nan 8.230 nan 0.000 0.468 59 S N 0.313 115.819 115.700 -0.324 0.000 2.370 59 S HA -0.180 4.297 4.470 0.011 0.000 0.226 59 S C 2.025 176.596 174.600 -0.049 0.000 1.033 59 S CA 2.169 60.288 58.200 -0.135 0.000 1.011 59 S CB -0.315 62.864 63.200 -0.035 0.000 0.852 59 S HN 0.631 nan 8.310 nan 0.000 0.457 60 T N -1.228 113.295 114.554 -0.051 0.000 3.148 60 T HA 0.207 4.564 4.350 0.011 0.000 0.253 60 T C 1.274 175.958 174.700 -0.026 0.000 1.134 60 T CA 0.621 62.705 62.100 -0.027 0.000 1.051 60 T CB -0.003 68.850 68.868 -0.025 0.000 0.959 60 T HN 0.182 nan 8.240 nan 0.000 0.525 61 S N -0.166 115.516 115.700 -0.030 0.000 2.526 61 S HA 0.274 4.750 4.470 0.011 0.000 0.220 61 S C 1.230 175.844 174.600 0.024 0.000 1.017 61 S CA -0.613 57.583 58.200 -0.007 0.000 0.930 61 S CB -0.218 62.980 63.200 -0.003 0.000 0.856 61 S HN 0.615 nan 8.310 nan 0.000 0.497 62 C N 0.000 119.327 119.300 0.044 0.000 0.000 62 C HA 0.000 4.466 4.460 0.011 0.000 0.000 62 C CA 0.000 59.088 59.018 0.117 0.000 0.000 62 C CB 0.000 27.844 27.740 0.174 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000