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 2pw8_1_I DATA FIRST_RESID 1 DATA SEQUENCE LTYTDcTESG QNLcLcEGSN VcGQGNKcIL GSDGEKNQcV TGEGTPKPQS DATA SEQUENCE XXXGDFEEIP EEXLQ 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.660 176.870 -0.349 0.000 1.165 1 L CA 0.000 54.689 54.840 -0.252 0.000 0.813 1 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 2 T N 4.845 119.236 114.554 -0.272 0.000 2.743 2 T HA 0.530 4.880 4.350 -0.001 0.000 0.292 2 T C -0.620 173.945 174.700 -0.225 0.000 0.972 2 T CA -0.018 61.956 62.100 -0.209 0.000 0.967 2 T CB 0.161 68.981 68.868 -0.081 0.000 0.926 2 T HN 0.309 nan 8.240 nan 0.000 0.459 3 Y N 2.846 123.148 120.300 0.004 0.000 2.377 3 Y HA 0.407 4.957 4.550 -0.001 0.000 0.330 3 Y C 1.589 177.492 175.900 0.004 0.000 1.108 3 Y CA -0.616 57.486 58.100 0.003 0.000 1.308 3 Y CB 0.384 38.845 38.460 0.003 0.000 1.216 3 Y HN 0.653 nan 8.280 nan 0.000 0.518 4 T N -1.309 113.336 114.554 0.152 0.000 2.910 4 T HA 0.376 4.725 4.350 -0.001 0.000 0.287 4 T C -0.734 174.010 174.700 0.074 0.000 1.050 4 T CA -1.317 60.836 62.100 0.087 0.000 1.011 4 T CB 1.331 70.229 68.868 0.051 0.000 1.195 4 T HN 0.265 nan 8.240 nan 0.000 0.540 5 D N 0.816 121.245 120.400 0.048 0.000 2.493 5 D HA 0.174 4.814 4.640 -0.001 0.000 0.240 5 D C 0.287 176.606 176.300 0.031 0.000 1.142 5 D CA -0.255 53.766 54.000 0.034 0.000 0.872 5 D CB 0.021 40.835 40.800 0.024 0.000 1.173 5 D HN 0.657 nan 8.370 nan 0.000 0.467 6 c N 2.029 120.644 118.600 0.024 0.000 2.642 6 c HA 0.151 4.720 4.570 -0.001 0.000 0.420 6 c C 1.962 176.062 174.090 0.016 0.000 1.349 6 c CA -0.132 56.209 56.329 0.020 0.000 1.821 6 c CB -0.222 42.294 42.510 0.011 0.000 2.637 6 c HN 0.729 nan 8.230 nan 0.000 0.605 7 T N -1.786 112.778 114.554 0.016 0.000 3.044 7 T HA 0.235 4.585 4.350 -0.001 0.000 0.260 7 T C -0.066 174.640 174.700 0.010 0.000 1.019 7 T CA -0.073 62.035 62.100 0.013 0.000 0.921 7 T CB -0.077 68.800 68.868 0.014 0.000 1.053 7 T HN 0.919 nan 8.240 nan 0.000 0.533 8 E N 0.060 120.266 120.200 0.009 0.000 2.388 8 E HA 0.540 4.889 4.350 -0.001 0.000 0.280 8 E C -1.448 175.156 176.600 0.006 0.000 1.019 8 E CA -1.015 55.389 56.400 0.007 0.000 0.806 8 E CB 0.872 30.576 29.700 0.007 0.000 1.246 8 E HN -0.098 nan 8.360 nan 0.000 0.443 9 S N 0.323 116.025 115.700 0.004 0.000 2.558 9 S HA 0.414 4.884 4.470 -0.001 0.000 0.288 9 S C 1.177 175.779 174.600 0.002 0.000 1.318 9 S CA 1.083 59.284 58.200 0.002 0.000 1.056 9 S CB 0.656 63.857 63.200 0.001 0.000 0.853 9 S HN 1.096 nan 8.310 nan 0.000 0.505 10 G N 2.039 110.839 108.800 0.001 0.000 2.217 10 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 10 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 10 G C -0.031 174.870 174.900 0.003 0.000 0.990 10 G CA -0.070 45.031 45.100 0.001 0.000 0.627 10 G HN 0.644 nan 8.290 nan 0.000 0.522 11 Q N 0.845 120.648 119.800 0.005 0.000 2.354 11 Q HA 0.505 4.845 4.340 -0.001 0.000 0.244 11 Q C 0.550 176.552 176.000 0.003 0.000 0.969 11 Q CA 0.391 56.199 55.803 0.008 0.000 0.885 11 Q CB 0.698 29.444 28.738 0.013 0.000 1.241 11 Q HN 0.689 nan 8.270 nan 0.000 0.461 12 N N -0.127 118.576 118.700 0.006 0.000 3.343 12 N HA 0.325 5.065 4.740 -0.001 0.000 0.330 12 N C -0.785 174.732 175.510 0.011 0.000 1.560 12 N CA -0.958 52.089 53.050 -0.004 0.000 0.752 12 N CB 0.355 38.834 38.487 -0.013 0.000 1.863 12 N HN 0.612 nan 8.380 nan 0.000 0.636 13 L N -1.757 119.459 121.223 -0.012 0.000 3.739 13 L HA -0.239 4.101 4.340 -0.001 0.000 0.442 13 L C -0.627 176.311 176.870 0.114 0.000 1.241 13 L CA 0.419 55.279 54.840 0.034 0.000 0.819 13 L CB -2.411 39.727 42.059 0.132 0.000 1.679 13 L HN 0.949 nan 8.230 nan 0.000 0.889 14 c N -3.056 115.553 118.600 0.016 0.000 3.311 14 c HA 0.635 5.205 4.570 -0.001 0.000 0.325 14 c C 0.086 174.172 174.090 -0.007 0.000 1.352 14 c CA -1.544 54.821 56.329 0.060 0.000 1.308 14 c CB 1.349 43.891 42.510 0.053 0.000 1.619 14 c HN 0.199 nan 8.230 nan 0.000 0.469 15 L N 1.925 123.164 121.223 0.026 0.000 2.369 15 L HA 0.308 4.647 4.340 -0.001 0.000 0.279 15 L C 0.847 177.714 176.870 -0.004 0.000 1.108 15 L CA -0.033 54.809 54.840 0.004 0.000 0.852 15 L CB 0.814 42.892 42.059 0.032 0.000 1.169 15 L HN 1.064 nan 8.230 nan 0.000 0.452 16 c N 2.790 121.377 118.600 -0.021 0.000 2.877 16 c HA 0.128 4.698 4.570 -0.001 0.000 0.273 16 c C 1.109 175.191 174.090 -0.012 0.000 1.717 16 c CA -0.056 56.264 56.329 -0.016 0.000 1.786 16 c CB 0.166 42.662 42.510 -0.024 0.000 1.687 16 c HN 0.776 nan 8.230 nan 0.000 0.748 17 E N 1.023 121.212 120.200 -0.017 0.000 1.941 17 E HA 0.441 4.791 4.350 -0.001 0.000 0.275 17 E C 0.775 177.370 176.600 -0.010 0.000 1.113 17 E CA 0.569 56.961 56.400 -0.012 0.000 0.878 17 E CB 0.304 29.996 29.700 -0.015 0.000 1.070 17 E HN 0.791 nan 8.360 nan 0.000 0.399 18 G N 2.985 111.782 108.800 -0.004 0.000 2.574 18 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.286 18 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.286 18 G C 0.490 175.391 174.900 0.002 0.000 1.212 18 G CA -0.007 45.093 45.100 -0.000 0.000 0.979 18 G HN 0.466 nan 8.290 nan 0.000 0.557 19 S N 2.454 118.156 115.700 0.004 0.000 2.667 19 S HA 0.305 4.774 4.470 -0.001 0.000 0.251 19 S C 0.213 174.814 174.600 0.002 0.000 1.075 19 S CA -0.235 57.971 58.200 0.010 0.000 1.130 19 S CB -0.476 62.734 63.200 0.016 0.000 0.795 19 S HN 0.487 nan 8.310 nan 0.000 0.462 20 N N 1.251 119.942 118.700 -0.016 0.000 2.372 20 N HA 0.231 4.971 4.740 -0.001 0.000 0.285 20 N C -0.726 174.738 175.510 -0.077 0.000 1.008 20 N CA -0.322 52.703 53.050 -0.041 0.000 0.880 20 N CB 2.203 40.667 38.487 -0.037 0.000 1.239 20 N HN 0.073 nan 8.380 nan 0.000 0.484 21 V N 1.713 121.537 119.914 -0.149 0.000 2.740 21 V HA 0.008 4.127 4.120 -0.001 0.000 0.303 21 V C 0.097 176.075 176.094 -0.192 0.000 1.054 21 V CA -0.201 61.938 62.300 -0.269 0.000 1.106 21 V CB 0.621 32.056 31.823 -0.647 0.000 0.957 21 V HN 0.812 nan 8.190 nan 0.000 0.486 22 c N 7.585 126.091 118.600 -0.157 0.000 2.223 22 c HA 0.788 5.358 4.570 -0.001 0.000 0.324 22 c C 0.885 174.906 174.090 -0.116 0.000 1.196 22 c CA -0.215 56.052 56.329 -0.103 0.000 1.628 22 c CB -1.067 41.405 42.510 -0.062 0.000 2.229 22 c HN 1.123 nan 8.230 nan 0.000 0.486 23 G N 4.084 112.819 108.800 -0.109 0.000 2.543 23 G HA2 0.371 4.330 3.960 -0.001 0.000 0.290 23 G HA3 0.371 4.330 3.960 -0.001 0.000 0.290 23 G C -0.606 174.262 174.900 -0.053 0.000 1.310 23 G CA -0.352 44.687 45.100 -0.102 0.000 1.025 23 G HN 0.861 nan 8.290 nan 0.000 0.502 24 Q N -1.013 118.766 119.800 -0.035 0.000 2.349 24 Q HA 0.360 4.700 4.340 -0.001 0.000 0.287 24 Q C 1.289 177.280 176.000 -0.016 0.000 1.044 24 Q CA 1.349 57.143 55.803 -0.015 0.000 0.918 24 Q CB 0.744 29.481 28.738 -0.002 0.000 1.242 24 Q HN 1.142 nan 8.270 nan 0.000 0.405 25 G N 1.951 110.745 108.800 -0.011 0.000 2.179 25 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 25 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 25 G C -0.038 174.854 174.900 -0.013 0.000 0.977 25 G CA 0.025 45.119 45.100 -0.010 0.000 0.641 25 G HN 0.610 nan 8.290 nan 0.000 0.533 26 N N -0.129 118.561 118.700 -0.017 0.000 2.629 26 N HA 0.702 5.442 4.740 -0.001 0.000 0.279 26 N C -0.458 175.042 175.510 -0.017 0.000 1.344 26 N CA -0.124 52.914 53.050 -0.019 0.000 0.789 26 N CB 1.949 40.420 38.487 -0.027 0.000 1.508 26 N HN 0.653 nan 8.380 nan 0.000 0.516 27 K N -1.722 118.669 120.400 -0.015 0.000 2.556 27 K HA 0.516 4.836 4.320 -0.001 0.000 0.274 27 K C -1.534 175.059 176.600 -0.012 0.000 0.966 27 K CA -0.782 55.498 56.287 -0.012 0.000 0.865 27 K CB 1.399 33.895 32.500 -0.007 0.000 1.444 27 K HN 0.436 nan 8.250 nan 0.000 0.433 28 c N 2.847 121.441 118.600 -0.010 0.000 2.307 28 c HA 0.555 5.124 4.570 -0.001 0.000 0.340 28 c C -0.171 173.916 174.090 -0.005 0.000 1.275 28 c CA -0.674 55.650 56.329 -0.009 0.000 1.811 28 c CB -0.983 41.522 42.510 -0.008 0.000 2.372 28 c HN 0.738 nan 8.230 nan 0.000 0.531 29 I N 7.505 128.072 120.570 -0.006 0.000 2.297 29 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 29 I C 0.167 176.283 176.117 -0.002 0.000 1.033 29 I CA 0.012 61.310 61.300 -0.003 0.000 1.253 29 I CB 0.622 38.620 38.000 -0.004 0.000 1.396 29 I HN 0.471 nan 8.210 nan 0.000 0.476 30 L N 5.760 126.982 121.223 -0.001 0.000 2.455 30 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 30 L C 1.080 177.950 176.870 0.000 0.000 1.174 30 L CA -0.089 54.751 54.840 0.000 0.000 0.869 30 L CB 0.513 42.573 42.059 0.002 0.000 1.130 30 L HN 0.658 nan 8.230 nan 0.000 0.474 31 G N 2.059 110.859 108.800 0.000 0.000 2.432 31 G HA2 0.281 4.240 3.960 -0.001 0.000 0.257 31 G HA3 0.281 4.240 3.960 -0.001 0.000 0.257 31 G C 0.401 175.302 174.900 0.001 0.000 1.238 31 G CA -0.251 44.849 45.100 0.000 0.000 0.838 31 G HN 0.746 nan 8.290 nan 0.000 0.547 32 S N 1.113 116.813 115.700 0.001 0.000 2.632 32 S HA 0.096 4.565 4.470 -0.001 0.000 0.254 32 S C 0.302 174.903 174.600 0.001 0.000 1.291 32 S CA -0.395 57.806 58.200 0.001 0.000 0.974 32 S CB 0.657 63.857 63.200 0.001 0.000 1.016 32 S HN 0.569 nan 8.310 nan 0.000 0.579 33 D N -0.163 120.238 120.400 0.001 0.000 2.414 33 D HA 0.349 4.988 4.640 -0.001 0.000 0.242 33 D C 1.444 177.745 176.300 0.001 0.000 1.129 33 D CA 1.666 55.666 54.000 0.002 0.000 0.885 33 D CB 0.533 41.334 40.800 0.002 0.000 1.198 33 D HN 1.036 nan 8.370 nan 0.000 0.437 34 G N 3.070 111.870 108.800 0.001 0.000 2.189 34 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.267 34 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.267 34 G C 0.353 175.254 174.900 0.000 0.000 0.975 34 G CA 0.634 45.735 45.100 0.001 0.000 0.644 34 G HN 0.561 nan 8.290 nan 0.000 0.537 35 E N 0.073 120.273 120.200 0.000 0.000 2.212 35 E HA 0.557 4.907 4.350 -0.001 0.000 0.270 35 E C 0.138 176.738 176.600 -0.000 0.000 0.956 35 E CA -0.825 55.575 56.400 -0.000 0.000 0.825 35 E CB 1.137 30.837 29.700 -0.000 0.000 1.167 35 E HN 0.239 nan 8.360 nan 0.000 0.400 36 K N 1.790 122.189 120.400 -0.001 0.000 2.098 36 K HA 0.309 4.629 4.320 -0.001 0.000 0.261 36 K C -0.300 176.299 176.600 -0.002 0.000 0.987 36 K CA -0.847 55.440 56.287 -0.001 0.000 0.916 36 K CB 0.658 33.156 32.500 -0.002 0.000 1.039 36 K HN 0.359 nan 8.250 nan 0.000 0.455 37 N N 2.092 120.791 118.700 -0.002 0.000 2.444 37 N HA 0.074 4.814 4.740 -0.001 0.000 0.255 37 N C -0.576 174.931 175.510 -0.006 0.000 1.255 37 N CA 0.029 53.077 53.050 -0.004 0.000 0.933 37 N CB 0.633 39.118 38.487 -0.004 0.000 1.143 37 N HN 0.377 nan 8.380 nan 0.000 0.453 38 Q N -0.261 119.535 119.800 -0.007 0.000 2.347 38 Q HA 0.415 4.755 4.340 -0.001 0.000 0.271 38 Q C -1.191 174.802 176.000 -0.012 0.000 1.064 38 Q CA -0.631 55.166 55.803 -0.009 0.000 0.800 38 Q CB 2.395 31.128 28.738 -0.007 0.000 1.304 38 Q HN 0.548 nan 8.270 nan 0.000 0.438 39 c N 3.576 122.167 118.600 -0.015 0.000 2.246 39 c HA 0.713 5.283 4.570 -0.001 0.000 0.329 39 c C 0.041 174.121 174.090 -0.017 0.000 1.221 39 c CA -0.210 56.107 56.329 -0.020 0.000 1.697 39 c CB -0.951 41.542 42.510 -0.028 0.000 2.312 39 c HN 0.658 nan 8.230 nan 0.000 0.509 40 V N 4.268 124.174 119.914 -0.015 0.000 2.919 40 V HA 0.681 4.801 4.120 -0.001 0.000 0.316 40 V C 0.272 176.359 176.094 -0.012 0.000 1.077 40 V CA -0.320 61.973 62.300 -0.012 0.000 0.977 40 V CB 1.311 33.129 31.823 -0.009 0.000 1.039 40 V HN 0.728 nan 8.190 nan 0.000 0.441 41 T N 2.410 116.957 114.554 -0.011 0.000 2.940 41 T HA 0.590 4.939 4.350 -0.001 0.000 0.309 41 T C 0.393 175.088 174.700 -0.008 0.000 1.056 41 T CA 0.927 63.021 62.100 -0.010 0.000 1.137 41 T CB 0.407 69.270 68.868 -0.008 0.000 0.976 41 T HN 1.743 nan 8.240 nan 0.000 0.547 42 G N 1.424 110.219 108.800 -0.008 0.000 2.324 42 G HA2 0.384 4.344 3.960 -0.001 0.000 0.293 42 G HA3 0.384 4.344 3.960 -0.001 0.000 0.293 42 G C -1.733 173.164 174.900 -0.005 0.000 1.297 42 G CA -0.901 44.196 45.100 -0.006 0.000 0.853 42 G HN 0.548 nan 8.290 nan 0.000 0.535 43 E N 0.141 120.339 120.200 -0.003 0.000 2.042 43 E HA 0.547 4.897 4.350 -0.001 0.000 0.260 43 E C 0.764 177.364 176.600 -0.001 0.000 0.975 43 E CA 0.256 56.655 56.400 -0.002 0.000 0.799 43 E CB 0.210 29.910 29.700 -0.000 0.000 1.131 43 E HN 0.847 nan 8.360 nan 0.000 0.423 44 G N 1.848 110.647 108.800 -0.001 0.000 2.537 44 G HA2 0.312 4.272 3.960 -0.001 0.000 0.273 44 G HA3 0.312 4.272 3.960 -0.001 0.000 0.273 44 G C -0.516 174.386 174.900 0.004 0.000 1.189 44 G CA -0.445 44.655 45.100 0.000 0.000 0.881 44 G HN 0.406 nan 8.290 nan 0.000 0.535 45 T N 1.225 115.783 114.554 0.007 0.000 2.797 45 T HA 0.588 4.937 4.350 -0.001 0.000 0.279 45 T C -2.554 172.156 174.700 0.016 0.000 0.991 45 T CA -1.668 60.439 62.100 0.011 0.000 0.979 45 T CB 1.540 70.413 68.868 0.010 0.000 0.943 45 T HN 0.199 nan 8.240 nan 0.000 0.444 46 P HA 0.139 nan 4.420 nan 0.000 0.268 46 P C -0.535 176.785 177.300 0.033 0.000 1.204 46 P CA -0.301 62.820 63.100 0.034 0.000 0.768 46 P CB 0.337 32.061 31.700 0.040 0.000 0.842 47 K N 4.731 125.156 120.400 0.042 0.000 2.484 47 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 47 K C -2.016 174.605 176.600 0.036 0.000 1.013 47 K CA -1.123 55.187 56.287 0.039 0.000 1.029 47 K CB -0.455 32.074 32.500 0.049 0.000 0.902 47 K HN 0.325 nan 8.250 nan 0.000 0.481 48 P HA -0.043 nan 4.420 nan 0.000 0.268 48 P C -1.004 176.307 177.300 0.018 0.000 1.204 48 P CA -0.157 62.955 63.100 0.019 0.000 0.768 48 P CB 0.617 32.326 31.700 0.015 0.000 0.842 49 Q N 2.154 121.961 119.800 0.012 0.000 2.349 49 Q HA 0.062 4.401 4.340 -0.001 0.000 0.287 49 Q C 0.491 176.496 176.000 0.008 0.000 1.044 49 Q CA 0.128 55.934 55.803 0.006 0.000 0.918 49 Q CB 0.398 29.135 28.738 -0.003 0.000 1.242 49 Q HN 0.493 nan 8.270 nan 0.000 0.405 55 D N -1.412 119.013 120.400 0.043 0.000 2.171 55 D HA -0.169 4.471 4.640 -0.001 0.000 0.181 55 D C -0.117 176.038 176.300 -0.241 0.000 0.884 55 D CA 0.538 54.438 54.000 -0.167 0.000 0.964 55 D CB -1.190 39.393 40.800 -0.361 0.000 1.271 55 D HN 0.330 nan 8.370 nan 0.000 0.593 56 F N 2.608 122.557 119.950 -0.003 0.000 2.427 56 F HA 0.316 4.844 4.527 0.001 0.000 0.352 56 F C 1.206 177.004 175.800 -0.002 0.000 1.100 56 F CA -0.221 57.778 58.000 -0.003 0.000 1.191 56 F CB 0.796 39.794 39.000 -0.003 0.000 1.128 56 F HN -0.171 nan 8.300 nan 0.000 0.533 57 E N 3.163 123.441 120.200 0.130 0.000 2.376 57 E HA 0.002 4.352 4.350 -0.001 0.000 0.266 57 E C -0.447 176.214 176.600 0.103 0.000 1.009 57 E CA -0.434 56.018 56.400 0.086 0.000 0.902 57 E CB 0.449 30.179 29.700 0.050 0.000 0.972 57 E HN 0.573 nan 8.360 nan 0.000 0.439 58 E N 3.744 123.985 120.200 0.069 0.000 2.465 58 E HA 0.006 4.355 4.350 -0.001 0.000 0.260 58 E C 0.229 176.853 176.600 0.040 0.000 0.980 58 E CA 0.138 56.568 56.400 0.051 0.000 0.927 58 E CB 0.364 30.084 29.700 0.034 0.000 0.934 58 E HN 0.428 nan 8.360 nan 0.000 0.459 59 I N 0.363 120.952 120.570 0.031 0.000 2.677 59 I HA 0.463 4.633 4.170 -0.001 0.000 0.305 59 I C -2.211 173.914 176.117 0.013 0.000 0.988 59 I CA -2.755 58.558 61.300 0.022 0.000 1.260 59 I CB 0.568 38.577 38.000 0.014 0.000 1.410 59 I HN 0.201 nan 8.210 nan 0.000 0.523 60 P HA 0.039 nan 4.420 nan 0.000 0.264 60 P C 0.250 177.552 177.300 0.004 0.000 1.183 60 P CA -0.014 63.091 63.100 0.007 0.000 0.763 60 P CB 0.463 32.167 31.700 0.006 0.000 0.807 61 E N 1.822 122.024 120.200 0.003 0.000 2.204 61 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 61 E C 0.761 177.361 176.600 -0.001 0.000 0.990 61 E CA 0.768 57.168 56.400 0.001 0.000 0.821 61 E CB 0.013 29.714 29.700 0.002 0.000 0.750 61 E HN 0.701 nan 8.360 nan 0.000 0.477 65 Q N 0.000 119.796 119.800 -0.007 0.000 0.000 65 Q HA 0.000 4.340 4.340 -0.001 0.000 0.000 65 Q CA 0.000 55.800 55.803 -0.006 0.000 0.000 65 Q CB 0.000 28.734 28.738 -0.006 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000