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 3cfa_1_S DATA FIRST_RESID 4 DATA SEQUENCE LLTETMPFRM TMEGTVNGHH FKCTGKGEGN PFEGTQDMKI EVIEGGPLPF DATA SEQUENCE AFDILSTSC 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.917 176.870 0.078 0.000 1.165 4 L CA 0.000 54.880 54.840 0.066 0.000 0.813 4 L CB 0.000 42.090 42.059 0.051 0.000 0.961 5 L N 0.186 121.482 121.223 0.121 0.000 2.334 5 L HA 0.703 5.043 4.340 -0.000 0.000 0.276 5 L C 0.338 177.333 176.870 0.208 0.000 1.014 5 L CA -0.451 54.465 54.840 0.126 0.000 0.815 5 L CB 1.830 43.923 42.059 0.057 0.000 1.268 5 L HN 0.125 nan 8.230 nan 0.000 0.428 6 T N -2.986 111.666 114.554 0.164 0.000 2.936 6 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 6 T C 0.711 175.553 174.700 0.236 0.000 1.003 6 T CA -0.800 61.405 62.100 0.175 0.000 1.005 6 T CB 1.703 70.632 68.868 0.101 0.000 1.097 6 T HN 0.615 nan 8.240 nan 0.000 0.532 7 E N 0.344 120.669 120.200 0.209 0.000 2.153 7 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 7 E C 0.081 176.774 176.600 0.155 0.000 0.988 7 E CA 0.904 57.441 56.400 0.228 0.000 0.811 7 E CB 0.074 29.857 29.700 0.137 0.000 0.746 7 E HN 0.583 nan 8.360 nan 0.000 0.466 8 T N 1.200 115.818 114.554 0.106 0.000 2.791 8 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 8 T C -0.711 174.032 174.700 0.071 0.000 0.999 8 T CA -0.426 61.720 62.100 0.076 0.000 0.952 8 T CB 1.096 69.993 68.868 0.050 0.000 0.938 8 T HN -0.106 nan 8.240 nan 0.000 0.444 9 M N 6.605 126.252 119.600 0.078 0.000 2.190 9 M HA 0.493 4.973 4.480 -0.000 0.000 0.312 9 M C -2.617 173.748 176.300 0.108 0.000 0.990 9 M CA -2.191 53.161 55.300 0.087 0.000 0.927 9 M CB 1.851 34.500 32.600 0.082 0.000 1.571 9 M HN 0.195 nan 8.290 nan 0.000 0.427 10 P HA 0.569 nan 4.420 nan 0.000 0.282 10 P C -1.564 175.792 177.300 0.095 0.000 1.259 10 P CA -0.235 62.846 63.100 -0.031 0.000 0.826 10 P CB 0.755 32.422 31.700 -0.055 0.000 1.064 11 F N -1.397 118.556 119.950 0.005 0.000 2.645 11 F HA 0.774 5.301 4.527 -0.000 0.000 0.310 11 F C -0.567 175.240 175.800 0.011 0.000 1.102 11 F CA -1.368 56.635 58.000 0.006 0.000 0.952 11 F CB 1.681 40.682 39.000 0.003 0.000 1.326 11 F HN 0.334 nan 8.300 nan 0.000 0.456 12 R N 2.939 123.571 120.500 0.220 0.000 2.744 12 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 12 R C -1.760 174.648 176.300 0.181 0.000 0.977 12 R CA -1.046 55.137 56.100 0.139 0.000 0.906 12 R CB 2.659 32.996 30.300 0.062 0.000 1.197 12 R HN 1.012 nan 8.270 nan 0.000 0.463 13 M N 2.133 121.826 119.600 0.154 0.000 2.457 13 M HA 0.396 4.875 4.480 -0.000 0.000 0.300 13 M C -1.539 174.820 176.300 0.098 0.000 1.141 13 M CA -0.389 54.992 55.300 0.135 0.000 0.901 13 M CB 2.989 35.691 32.600 0.170 0.000 1.687 13 M HN 0.987 nan 8.290 nan 0.000 0.449 14 T N 2.118 116.718 114.554 0.077 0.000 2.861 14 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 14 T C -0.827 173.907 174.700 0.058 0.000 1.003 14 T CA -0.813 61.326 62.100 0.064 0.000 0.977 14 T CB 1.939 70.833 68.868 0.044 0.000 0.996 14 T HN 0.868 nan 8.240 nan 0.000 0.448 15 M N 2.375 122.012 119.600 0.061 0.000 2.386 15 M HA 0.561 5.040 4.480 -0.000 0.000 0.293 15 M C -1.650 174.622 176.300 -0.046 0.000 1.120 15 M CA -0.394 54.933 55.300 0.046 0.000 0.909 15 M CB 2.267 34.948 32.600 0.135 0.000 1.661 15 M HN 0.965 nan 8.290 nan 0.000 0.452 16 E N 3.147 123.257 120.200 -0.150 0.000 2.292 16 E HA 0.797 5.147 4.350 -0.000 0.000 0.272 16 E C -1.409 174.909 176.600 -0.470 0.000 0.881 16 E CA -0.670 55.539 56.400 -0.318 0.000 0.754 16 E CB 2.420 32.035 29.700 -0.143 0.000 1.201 16 E HN 0.919 nan 8.360 nan 0.000 0.425 17 G N 1.249 109.513 108.800 -0.893 0.000 2.550 17 G HA2 0.502 4.461 3.960 -0.000 0.000 0.293 17 G HA3 0.502 4.461 3.960 -0.000 0.000 0.293 17 G C -1.373 173.228 174.900 -0.498 0.000 1.402 17 G CA -0.513 44.171 45.100 -0.693 0.000 0.784 17 G HN 0.369 nan 8.290 nan 0.000 0.482 18 T N -0.052 114.464 114.554 -0.063 0.000 2.928 18 T HA 0.582 4.932 4.350 -0.000 0.000 0.296 18 T C -1.041 173.755 174.700 0.159 0.000 1.000 18 T CA -0.358 61.816 62.100 0.123 0.000 0.989 18 T CB 1.768 70.678 68.868 0.070 0.000 1.005 18 T HN 0.603 nan 8.240 nan 0.000 0.442 19 V N 3.967 123.992 119.914 0.186 0.000 2.443 19 V HA 0.399 4.519 4.120 -0.000 0.000 0.293 19 V C 0.094 176.173 176.094 -0.025 0.000 1.021 19 V CA -1.006 61.240 62.300 -0.090 0.000 0.848 19 V CB 1.339 32.758 31.823 -0.672 0.000 0.998 19 V HN 0.995 nan 8.190 nan 0.000 0.424 20 N N 3.960 122.644 118.700 -0.026 0.000 2.721 20 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 20 N C 1.146 176.708 175.510 0.086 0.000 1.072 20 N CA 1.915 54.975 53.050 0.018 0.000 0.710 20 N CB -1.008 37.481 38.487 0.002 0.000 0.993 20 N HN 1.498 nan 8.380 nan 0.000 0.547 21 G N -1.745 107.115 108.800 0.100 0.000 2.225 21 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.254 21 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.254 21 G C -0.120 174.890 174.900 0.183 0.000 0.988 21 G CA 0.513 45.684 45.100 0.117 0.000 0.625 21 G HN 0.865 nan 8.290 nan 0.000 0.527 22 H N 0.312 119.485 119.070 0.171 0.000 2.604 22 H HA 0.607 5.163 4.556 -0.001 0.000 0.306 22 H C 0.395 175.935 175.328 0.353 0.000 1.075 22 H CA -0.231 55.971 56.048 0.257 0.000 1.357 22 H CB 0.330 30.272 29.762 0.301 0.000 1.426 22 H HN 0.515 nan 8.280 nan 0.000 0.470 23 H N 5.530 124.485 119.070 -0.191 0.000 2.582 23 H HA 0.363 4.919 4.556 -0.001 0.000 0.345 23 H C -1.110 174.232 175.328 0.023 0.000 1.104 23 H CA -0.270 55.731 56.048 -0.078 0.000 1.390 23 H CB 0.316 30.000 29.762 -0.129 0.000 1.461 23 H HN 0.507 nan 8.280 nan 0.000 0.551 24 F N 0.760 120.268 119.950 -0.738 0.000 2.645 24 F HA 0.619 5.146 4.527 -0.001 0.000 0.310 24 F C -1.899 173.607 175.800 -0.490 0.000 1.102 24 F CA -1.247 56.472 58.000 -0.468 0.000 0.952 24 F CB 1.560 40.592 39.000 0.054 0.000 1.326 24 F HN 0.425 nan 8.300 nan 0.000 0.456 25 K N 1.869 122.195 120.400 -0.124 0.000 2.422 25 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 25 K C -1.843 174.858 176.600 0.168 0.000 0.933 25 K CA -0.706 55.552 56.287 -0.048 0.000 0.798 25 K CB 2.375 34.861 32.500 -0.023 0.000 1.238 25 K HN 0.847 nan 8.250 nan 0.000 0.428 26 C N 1.039 120.448 119.300 0.182 0.000 2.707 26 C HA 0.664 5.124 4.460 -0.000 0.000 0.313 26 C C -0.012 175.058 174.990 0.134 0.000 1.209 26 C CA -0.606 58.531 59.018 0.200 0.000 1.635 26 C CB 1.772 29.693 27.740 0.302 0.000 2.206 26 C HN 0.924 nan 8.230 nan 0.000 0.485 27 T N -0.393 114.228 114.554 0.112 0.000 2.908 27 T HA 0.875 5.225 4.350 -0.000 0.000 0.290 27 T C -0.383 174.375 174.700 0.097 0.000 1.034 27 T CA -0.409 61.746 62.100 0.091 0.000 1.010 27 T CB 1.961 70.866 68.868 0.061 0.000 1.068 27 T HN 1.186 nan 8.240 nan 0.000 0.481 28 G N 0.818 109.678 108.800 0.100 0.000 2.667 28 G HA2 0.656 4.616 3.960 -0.000 0.000 0.298 28 G HA3 0.656 4.616 3.960 -0.000 0.000 0.298 28 G C -1.675 173.267 174.900 0.068 0.000 1.377 28 G CA -0.932 44.232 45.100 0.108 0.000 0.964 28 G HN 0.754 nan 8.290 nan 0.000 0.493 29 K N 0.180 120.581 120.400 0.002 0.000 2.482 29 K HA 0.721 5.040 4.320 -0.000 0.000 0.251 29 K C -0.443 175.984 176.600 -0.288 0.000 0.936 29 K CA -0.682 55.531 56.287 -0.124 0.000 0.791 29 K CB 2.670 35.111 32.500 -0.097 0.000 1.213 29 K HN 0.890 nan 8.250 nan 0.000 0.428 30 G N 1.266 109.627 108.800 -0.732 0.000 2.606 30 G HA2 0.538 4.498 3.960 -0.000 0.000 0.300 30 G HA3 0.538 4.498 3.960 -0.000 0.000 0.300 30 G C -1.798 172.381 174.900 -1.202 0.000 1.360 30 G CA -0.673 43.829 45.100 -0.998 0.000 0.783 30 G HN 0.614 nan 8.290 nan 0.000 0.484 31 E N -1.719 118.084 120.200 -0.662 0.000 2.423 31 E HA 0.701 5.050 4.350 -0.000 0.000 0.280 31 E C -0.446 176.219 176.600 0.109 0.000 1.030 31 E CA -0.802 55.470 56.400 -0.214 0.000 0.812 31 E CB 1.733 31.353 29.700 -0.133 0.000 1.313 31 E HN 1.557 nan 8.360 nan 0.000 0.456 32 G N 0.584 109.489 108.800 0.175 0.000 2.548 32 G HA2 0.263 4.223 3.960 -0.000 0.000 0.301 32 G HA3 0.263 4.223 3.960 -0.000 0.000 0.301 32 G C -1.689 173.269 174.900 0.097 0.000 1.349 32 G CA -0.840 44.345 45.100 0.142 0.000 0.792 32 G HN 0.399 nan 8.290 nan 0.000 0.481 33 N N 0.636 119.381 118.700 0.074 0.000 2.485 33 N HA 0.411 5.151 4.740 -0.000 0.000 0.243 33 N C -1.698 173.815 175.510 0.006 0.000 0.987 33 N CA -2.080 51.014 53.050 0.072 0.000 0.940 33 N CB 2.239 40.783 38.487 0.095 0.000 1.122 33 N HN -0.037 nan 8.380 nan 0.000 0.509 34 P HA -0.026 nan 4.420 nan 0.000 0.219 34 P C 0.555 177.599 177.300 -0.427 0.000 1.146 34 P CA 1.247 64.131 63.100 -0.360 0.000 0.808 34 P CB 0.085 31.392 31.700 -0.655 0.000 0.779 35 F N -0.243 119.719 119.950 0.020 0.000 2.530 35 F HA 0.071 4.598 4.527 -0.000 0.000 0.292 35 F C 2.165 177.973 175.800 0.014 0.000 1.109 35 F CA 0.416 58.425 58.000 0.014 0.000 1.450 35 F CB -0.600 38.409 39.000 0.014 0.000 1.114 35 F HN -0.001 nan 8.300 nan 0.000 0.560 36 E N 0.287 120.582 120.200 0.159 0.000 2.474 36 E HA 0.227 4.577 4.350 -0.000 0.000 0.195 36 E C 1.434 178.065 176.600 0.052 0.000 1.039 36 E CA 0.605 57.063 56.400 0.096 0.000 0.881 36 E CB 0.096 29.848 29.700 0.087 0.000 0.970 36 E HN 0.217 nan 8.360 nan 0.000 0.486 37 G N 1.627 110.442 108.800 0.025 0.000 2.221 37 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.265 37 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.265 37 G C 0.169 175.076 174.900 0.011 0.000 1.041 37 G CA 0.731 45.831 45.100 -0.000 0.000 0.807 37 G HN 0.587 nan 8.290 nan 0.000 0.502 38 T N -2.666 111.904 114.554 0.027 0.000 2.912 38 T HA 0.818 5.167 4.350 -0.000 0.000 0.288 38 T C -0.562 174.176 174.700 0.063 0.000 1.030 38 T CA 0.079 62.203 62.100 0.040 0.000 1.020 38 T CB 2.524 71.418 68.868 0.043 0.000 1.056 38 T HN 1.363 nan 8.240 nan 0.000 0.480 39 Q N 0.576 120.426 119.800 0.083 0.000 2.527 39 Q HA 0.605 4.945 4.340 -0.000 0.000 0.280 39 Q C -2.341 173.747 176.000 0.147 0.000 0.977 39 Q CA -0.965 54.929 55.803 0.151 0.000 0.837 39 Q CB 1.453 30.313 28.738 0.204 0.000 1.454 39 Q HN 0.642 nan 8.270 nan 0.000 0.387 40 D N 1.982 122.477 120.400 0.158 0.000 2.575 40 D HA 0.722 5.362 4.640 -0.000 0.000 0.236 40 D C -0.713 175.657 176.300 0.118 0.000 1.075 40 D CA -0.611 53.455 54.000 0.110 0.000 0.860 40 D CB 2.132 42.958 40.800 0.043 0.000 1.475 40 D HN 0.656 nan 8.370 nan 0.000 0.474 41 M N -1.251 118.416 119.600 0.112 0.000 2.569 41 M HA 0.591 5.071 4.480 -0.000 0.000 0.279 41 M C -1.860 174.463 176.300 0.038 0.000 1.253 41 M CA -0.914 54.431 55.300 0.074 0.000 0.867 41 M CB 2.403 35.165 32.600 0.270 0.000 1.727 41 M HN -0.033 nan 8.290 nan 0.000 0.467 42 K N 1.847 122.247 120.400 0.001 0.000 2.221 42 K HA 0.751 5.071 4.320 -0.000 0.000 0.258 42 K C -1.618 174.988 176.600 0.010 0.000 0.944 42 K CA -0.438 55.839 56.287 -0.016 0.000 0.823 42 K CB 2.204 34.681 32.500 -0.039 0.000 1.113 42 K HN 0.578 nan 8.250 nan 0.000 0.431 43 I N 1.611 122.170 120.570 -0.019 0.000 2.465 43 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 43 I C -0.443 175.648 176.117 -0.043 0.000 1.014 43 I CA -0.432 60.879 61.300 0.018 0.000 1.093 43 I CB 1.904 39.963 38.000 0.098 0.000 1.267 43 I HN 0.535 nan 8.210 nan 0.000 0.431 44 E N 5.276 125.482 120.200 0.011 0.000 2.187 44 E HA 0.519 4.868 4.350 -0.000 0.000 0.268 44 E C -1.429 175.199 176.600 0.046 0.000 0.896 44 E CA -0.777 55.622 56.400 -0.002 0.000 0.766 44 E CB 1.861 31.562 29.700 0.001 0.000 1.142 44 E HN 0.390 nan 8.360 nan 0.000 0.408 45 V N 7.241 127.172 119.914 0.029 0.000 2.405 45 V HA 0.062 4.182 4.120 -0.000 0.000 0.264 45 V C 1.155 177.288 176.094 0.066 0.000 1.048 45 V CA 0.226 62.571 62.300 0.074 0.000 0.966 45 V CB 0.179 32.024 31.823 0.036 0.000 1.015 45 V HN 0.679 nan 8.190 nan 0.000 0.477 46 I N 1.000 121.622 120.570 0.087 0.000 3.645 46 I HA 0.445 4.614 4.170 -0.000 0.000 0.300 46 I C 0.585 176.753 176.117 0.084 0.000 1.260 46 I CA 0.465 61.807 61.300 0.070 0.000 1.365 46 I CB 0.356 38.393 38.000 0.062 0.000 1.077 46 I HN 0.482 nan 8.210 nan 0.000 0.439 47 E N 0.879 121.144 120.200 0.108 0.000 2.331 47 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 47 E C -0.024 176.671 176.600 0.159 0.000 0.895 47 E CA -0.367 56.113 56.400 0.134 0.000 0.753 47 E CB 2.043 31.851 29.700 0.179 0.000 1.216 47 E HN 0.253 nan 8.360 nan 0.000 0.434 48 G N 1.748 110.664 108.800 0.194 0.000 2.148 48 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 48 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 48 G C 0.394 175.504 174.900 0.350 0.000 0.981 48 G CA -0.043 45.244 45.100 0.312 0.000 0.670 48 G HN 0.708 nan 8.290 nan 0.000 0.528 49 G N 0.162 109.060 108.800 0.164 0.000 2.476 49 G HA2 0.704 4.664 3.960 -0.000 0.000 0.286 49 G HA3 0.704 4.664 3.960 -0.000 0.000 0.286 49 G C -1.049 173.877 174.900 0.043 0.000 1.177 49 G CA -0.423 44.712 45.100 0.059 0.000 0.870 49 G HN 0.352 nan 8.290 nan 0.000 0.528 50 P HA 0.164 nan 4.420 nan 0.000 0.271 50 P C 0.083 177.286 177.300 -0.161 0.000 1.216 50 P CA -0.445 62.610 63.100 -0.075 0.000 0.776 50 P CB 1.061 32.717 31.700 -0.074 0.000 0.881 51 L N 5.070 126.139 121.223 -0.256 0.000 2.628 51 L HA -0.027 4.313 4.340 -0.000 0.000 0.274 51 L C -0.952 175.605 176.870 -0.523 0.000 1.209 51 L CA -0.808 53.714 54.840 -0.529 0.000 0.930 51 L CB 0.153 41.798 42.059 -0.691 0.000 1.183 51 L HN 0.363 nan 8.230 nan 0.000 0.492 52 P HA 0.078 nan 4.420 nan 0.000 0.256 52 P C -0.741 176.483 177.300 -0.127 0.000 1.384 52 P CA 0.221 63.129 63.100 -0.320 0.000 0.879 52 P CB -0.200 31.304 31.700 -0.327 0.000 1.403 53 F N -2.793 117.055 119.950 -0.170 0.000 2.662 53 F HA 0.780 5.307 4.527 -0.000 0.000 0.312 53 F C -0.751 174.996 175.800 -0.089 0.000 1.113 53 F CA -2.420 55.509 58.000 -0.118 0.000 0.951 53 F CB 0.420 39.345 39.000 -0.125 0.000 1.344 53 F HN -0.209 nan 8.300 nan 0.000 0.462 54 A N 1.622 124.557 122.820 0.192 0.000 2.522 54 A HA 0.187 4.507 4.320 -0.000 0.000 0.256 54 A C 0.567 178.257 177.584 0.178 0.000 1.086 54 A CA -0.177 51.935 52.037 0.124 0.000 0.763 54 A CB -0.772 18.286 19.000 0.097 0.000 1.024 54 A HN 0.966 nan 8.150 nan 0.000 0.502 55 F N 2.238 122.160 119.950 -0.048 0.000 2.250 55 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 55 F C 1.474 177.289 175.800 0.025 0.000 1.077 55 F CA 2.194 60.167 58.000 -0.045 0.000 1.348 55 F CB 0.068 39.012 39.000 -0.093 0.000 1.040 55 F HN 0.700 nan 8.300 nan 0.000 0.509 56 D N 1.037 121.487 120.400 0.083 0.000 2.203 56 D HA -0.246 4.393 4.640 -0.000 0.000 0.199 56 D C 2.253 178.495 176.300 -0.097 0.000 0.997 56 D CA 1.976 55.983 54.000 0.012 0.000 0.863 56 D CB -0.597 40.233 40.800 0.050 0.000 0.928 56 D HN 0.618 nan 8.370 nan 0.000 0.458 57 I N -2.272 118.243 120.570 -0.091 0.000 3.001 57 I HA -0.087 4.083 4.170 -0.000 0.000 0.268 57 I C 1.646 177.660 176.117 -0.171 0.000 1.267 57 I CA 0.822 62.059 61.300 -0.107 0.000 1.472 57 I CB -0.221 37.722 38.000 -0.095 0.000 1.089 57 I HN -0.102 nan 8.210 nan 0.000 0.468 58 L N -0.129 120.895 121.223 -0.332 0.000 2.590 58 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 58 L C 2.404 179.051 176.870 -0.371 0.000 1.099 58 L CA 0.005 54.614 54.840 -0.383 0.000 0.872 58 L CB -0.241 41.472 42.059 -0.577 0.000 1.088 58 L HN 0.102 nan 8.230 nan 0.000 0.479 59 S N 0.511 116.002 115.700 -0.347 0.000 2.365 59 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 59 S C 2.054 176.620 174.600 -0.058 0.000 1.039 59 S CA 2.317 60.437 58.200 -0.133 0.000 1.033 59 S CB -0.415 62.768 63.200 -0.028 0.000 0.887 59 S HN 0.642 nan 8.310 nan 0.000 0.447 60 T N -0.867 113.649 114.554 -0.063 0.000 3.113 60 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 60 T C 1.382 176.059 174.700 -0.038 0.000 1.143 60 T CA 0.972 63.048 62.100 -0.040 0.000 1.090 60 T CB -0.135 68.710 68.868 -0.038 0.000 0.922 60 T HN 0.204 nan 8.240 nan 0.000 0.521 61 S N -0.275 115.400 115.700 -0.042 0.000 2.524 61 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 61 S C 1.096 175.697 174.600 0.002 0.000 0.986 61 S CA -0.615 57.573 58.200 -0.021 0.000 0.911 61 S CB -0.179 63.014 63.200 -0.010 0.000 0.805 61 S HN 0.589 nan 8.310 nan 0.000 0.501 62 C N 0.000 119.308 119.300 0.014 0.000 0.000 62 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 62 C CA 0.000 59.062 59.018 0.073 0.000 0.000 62 C CB 0.000 27.826 27.740 0.144 0.000 0.000 62 C HN 0.000 nan 8.230 nan 0.000 0.000