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 2onq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKLIINGK TLKGEITIEA VDAAEAEKFF KQYANDNGID GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 Q N 1.062 120.761 119.800 -0.168 0.000 2.288 2 Q HA 0.593 4.934 4.340 0.001 0.000 0.258 2 Q C -2.128 173.746 176.000 -0.209 0.000 0.957 2 Q CA -0.125 55.622 55.803 -0.092 0.000 0.919 2 Q CB 0.769 29.477 28.738 -0.049 0.000 1.185 2 Q HN 0.504 nan 8.270 nan 0.000 0.408 3 F N 2.408 122.450 119.950 0.153 0.000 2.492 3 F HA 0.491 5.019 4.527 0.001 0.000 0.327 3 F C 0.189 176.247 175.800 0.429 0.000 1.079 3 F CA -0.690 57.508 58.000 0.330 0.000 0.967 3 F CB 1.786 41.043 39.000 0.427 0.000 1.169 3 F HN 0.339 nan 8.300 nan 0.000 0.472 4 K N 2.323 123.091 120.400 0.614 0.000 2.316 4 K HA 0.677 4.997 4.320 0.001 0.000 0.251 4 K C -2.030 174.642 176.600 0.120 0.000 0.934 4 K CA -0.932 55.550 56.287 0.325 0.000 0.802 4 K CB 2.103 34.689 32.500 0.142 0.000 1.171 4 K HN 0.588 nan 8.250 nan 0.000 0.426 5 L N 5.528 126.564 121.223 -0.311 0.000 2.349 5 L HA 0.488 4.829 4.340 0.001 0.000 0.278 5 L C -1.240 175.461 176.870 -0.281 0.000 0.996 5 L CA -0.330 54.158 54.840 -0.586 0.000 0.825 5 L CB 1.282 42.525 42.059 -1.359 0.000 1.243 5 L HN 0.593 nan 8.230 nan 0.000 0.412 6 I N 6.430 126.896 120.570 -0.173 0.000 2.304 6 I HA 0.320 4.490 4.170 0.001 0.000 0.291 6 I C -0.465 175.556 176.117 -0.161 0.000 1.018 6 I CA -0.145 61.079 61.300 -0.126 0.000 1.260 6 I CB 0.952 38.905 38.000 -0.078 0.000 1.390 6 I HN 0.505 nan 8.210 nan 0.000 0.475 7 I N 6.801 127.292 120.570 -0.131 0.000 2.312 7 I HA 0.233 4.403 4.170 0.001 0.000 0.290 7 I C 0.200 176.265 176.117 -0.088 0.000 1.008 7 I CA -0.174 61.053 61.300 -0.122 0.000 1.226 7 I CB 0.854 38.826 38.000 -0.046 0.000 1.371 7 I HN 0.476 nan 8.210 nan 0.000 0.468 8 N N 5.625 124.261 118.700 -0.105 0.000 2.904 8 N HA 0.370 5.111 4.740 0.001 0.000 0.257 8 N C -0.336 175.131 175.510 -0.070 0.000 1.363 8 N CA -0.165 52.840 53.050 -0.074 0.000 0.856 8 N CB 1.065 39.507 38.487 -0.074 0.000 1.166 8 N HN 0.774 nan 8.380 nan 0.000 0.499 9 G N 0.549 109.318 108.800 -0.052 0.000 2.521 9 G HA2 0.260 4.221 3.960 0.001 0.000 0.323 9 G HA3 0.260 4.221 3.960 0.001 0.000 0.323 9 G C 0.675 175.557 174.900 -0.029 0.000 1.211 9 G CA -0.402 44.672 45.100 -0.044 0.000 0.979 9 G HN 0.349 nan 8.290 nan 0.000 0.490 10 K N -1.027 119.359 120.400 -0.023 0.000 2.155 10 K HA -0.012 4.309 4.320 0.001 0.000 0.203 10 K C 2.183 178.776 176.600 -0.012 0.000 1.052 10 K CA 1.551 57.828 56.287 -0.016 0.000 0.948 10 K CB 0.066 32.558 32.500 -0.013 0.000 0.728 10 K HN 0.403 nan 8.250 nan 0.000 0.448 11 T N 0.419 114.966 114.554 -0.012 0.000 3.071 11 T HA 0.197 4.548 4.350 0.001 0.000 0.239 11 T C 0.396 175.094 174.700 -0.003 0.000 0.997 11 T CA 0.104 62.200 62.100 -0.007 0.000 1.134 11 T CB 0.340 69.203 68.868 -0.008 0.000 0.928 11 T HN -0.067 nan 8.240 nan 0.000 0.453 12 L N 2.697 123.920 121.223 -0.001 0.000 2.282 12 L HA 0.456 4.797 4.340 0.001 0.000 0.288 12 L C -0.236 176.636 176.870 0.003 0.000 1.033 12 L CA -0.852 53.995 54.840 0.012 0.000 0.807 12 L CB 1.020 43.098 42.059 0.032 0.000 1.209 12 L HN -0.087 nan 8.230 nan 0.000 0.423 13 K N 2.424 122.826 120.400 0.002 0.000 2.156 13 K HA 0.914 5.234 4.320 0.001 0.000 0.250 13 K C 0.182 176.784 176.600 0.002 0.000 0.955 13 K CA -0.559 55.724 56.287 -0.007 0.000 0.855 13 K CB 2.280 34.773 32.500 -0.011 0.000 1.101 13 K HN 0.784 nan 8.250 nan 0.000 0.434 14 G N 0.546 109.339 108.800 -0.011 0.000 2.368 14 G HA2 0.140 4.101 3.960 0.001 0.000 0.269 14 G HA3 0.140 4.101 3.960 0.001 0.000 0.269 14 G C -1.926 172.955 174.900 -0.032 0.000 1.291 14 G CA -0.732 44.363 45.100 -0.009 0.000 0.903 14 G HN 0.589 nan 8.290 nan 0.000 0.483 15 E N -0.792 119.390 120.200 -0.030 0.000 2.291 15 E HA 0.581 4.932 4.350 0.001 0.000 0.276 15 E C -0.699 175.872 176.600 -0.048 0.000 0.896 15 E CA -0.990 55.379 56.400 -0.052 0.000 0.774 15 E CB 2.152 31.835 29.700 -0.029 0.000 1.227 15 E HN 1.113 nan 8.360 nan 0.000 0.413 16 I N -0.454 120.058 120.570 -0.097 0.000 2.562 16 I HA 0.722 4.893 4.170 0.001 0.000 0.301 16 I C -0.418 175.738 176.117 0.065 0.000 1.003 16 I CA -0.651 60.623 61.300 -0.042 0.000 1.127 16 I CB 2.250 40.167 38.000 -0.138 0.000 1.304 16 I HN 0.577 nan 8.210 nan 0.000 0.446 17 T N 3.953 118.570 114.554 0.105 0.000 2.876 17 T HA 0.796 5.147 4.350 0.001 0.000 0.289 17 T C -0.393 174.364 174.700 0.095 0.000 1.014 17 T CA -0.662 61.535 62.100 0.161 0.000 0.986 17 T CB 1.788 70.712 68.868 0.094 0.000 1.021 17 T HN 0.820 nan 8.240 nan 0.000 0.458 18 I N -1.456 119.167 120.570 0.088 0.000 3.145 18 I HA 0.769 4.939 4.170 0.001 0.000 0.313 18 I C -0.834 175.267 176.117 -0.026 0.000 1.122 18 I CA -1.399 59.825 61.300 -0.126 0.000 0.987 18 I CB 2.354 40.027 38.000 -0.545 0.000 1.236 18 I HN 0.580 nan 8.210 nan 0.000 0.453 19 E N 1.761 121.914 120.200 -0.078 0.000 2.156 19 E HA 0.740 5.091 4.350 0.001 0.000 0.279 19 E C -0.937 175.661 176.600 -0.004 0.000 0.965 19 E CA -0.694 55.706 56.400 -0.000 0.000 0.789 19 E CB 1.920 31.609 29.700 -0.018 0.000 1.098 19 E HN 0.780 nan 8.360 nan 0.000 0.397 20 A N 2.001 124.912 122.820 0.152 0.000 2.594 20 A HA 0.397 4.718 4.320 0.001 0.000 0.291 20 A C 0.550 178.265 177.584 0.218 0.000 1.105 20 A CA -0.665 51.432 52.037 0.100 0.000 0.694 20 A CB 0.825 19.788 19.000 -0.062 0.000 1.291 20 A HN 0.480 nan 8.150 nan 0.000 0.410 21 V N -2.335 117.647 119.914 0.114 0.000 2.488 21 V HA 0.187 4.307 4.120 0.001 0.000 0.246 21 V C 0.134 176.353 176.094 0.209 0.000 1.046 21 V CA 1.480 63.857 62.300 0.129 0.000 1.053 21 V CB -0.650 31.206 31.823 0.055 0.000 0.679 21 V HN 0.631 nan 8.190 nan 0.000 0.458 22 D N -1.061 119.424 120.400 0.141 0.000 2.581 22 D HA 0.705 5.346 4.640 0.001 0.000 0.232 22 D C 0.845 176.977 176.300 -0.280 0.000 1.143 22 D CA 0.141 54.193 54.000 0.087 0.000 0.881 22 D CB 2.200 42.999 40.800 -0.003 0.000 1.500 22 D HN 0.141 nan 8.370 nan 0.000 0.458 23 A N 0.860 123.576 122.820 -0.174 0.000 1.972 23 A HA -0.046 4.275 4.320 0.001 0.000 0.219 23 A C 1.900 179.279 177.584 -0.342 0.000 1.169 23 A CA 2.210 53.931 52.037 -0.527 0.000 0.635 23 A CB -0.477 18.368 19.000 -0.259 0.000 0.810 23 A HN 0.587 nan 8.150 nan 0.000 0.446 24 A N -0.332 122.357 122.820 -0.218 0.000 1.877 24 A HA -0.144 4.176 4.320 0.001 0.000 0.216 24 A C 1.972 179.431 177.584 -0.207 0.000 1.186 24 A CA 1.679 53.617 52.037 -0.166 0.000 0.620 24 A CB -0.405 18.531 19.000 -0.106 0.000 0.822 24 A HN 0.435 nan 8.150 nan 0.000 0.443 25 E N -0.029 120.037 120.200 -0.223 0.000 2.072 25 E HA -0.103 4.247 4.350 0.001 0.000 0.191 25 E C 2.369 178.776 176.600 -0.322 0.000 0.985 25 E CA 1.182 57.454 56.400 -0.213 0.000 0.801 25 E CB -0.677 28.934 29.700 -0.148 0.000 0.750 25 E HN 0.556 nan 8.360 nan 0.000 0.452 26 A N 1.514 124.010 122.820 -0.540 0.000 1.908 26 A HA -0.263 4.057 4.320 0.001 0.000 0.218 26 A C 2.159 179.324 177.584 -0.699 0.000 1.181 26 A CA 1.925 53.516 52.037 -0.743 0.000 0.627 26 A CB -0.588 17.771 19.000 -1.069 0.000 0.818 26 A HN 0.328 nan 8.150 nan 0.000 0.445 27 E N -0.303 119.564 120.200 -0.556 0.000 2.085 27 E HA -0.269 4.082 4.350 0.001 0.000 0.194 27 E C 2.091 178.491 176.600 -0.332 0.000 0.994 27 E CA 1.664 57.729 56.400 -0.559 0.000 0.801 27 E CB -0.142 29.353 29.700 -0.341 0.000 0.743 27 E HN 0.630 nan 8.360 nan 0.000 0.453 28 K N -0.348 119.903 120.400 -0.248 0.000 2.026 28 K HA -0.180 4.140 4.320 0.001 0.000 0.208 28 K C 2.034 178.558 176.600 -0.125 0.000 1.048 28 K CA 1.458 57.644 56.287 -0.167 0.000 0.929 28 K CB -0.325 32.099 32.500 -0.126 0.000 0.713 28 K HN 0.125 nan 8.250 nan 0.000 0.439 29 F N 0.452 120.237 119.950 -0.276 0.000 2.069 29 F HA -0.256 4.272 4.527 0.002 0.000 0.298 29 F C 1.689 177.454 175.800 -0.059 0.000 1.113 29 F CA 1.561 59.420 58.000 -0.235 0.000 1.214 29 F CB -0.196 38.553 39.000 -0.419 0.000 0.978 29 F HN -0.014 nan 8.300 nan 0.000 0.474 30 F N 0.948 120.967 119.950 0.115 0.000 2.186 30 F HA -0.108 4.419 4.527 0.000 0.000 0.299 30 F C 2.277 178.186 175.800 0.182 0.000 1.090 30 F CA 1.211 59.306 58.000 0.157 0.000 1.307 30 F CB -1.135 37.891 39.000 0.042 0.000 1.019 30 F HN -0.065 nan 8.300 nan 0.000 0.489 31 K N -0.275 120.204 120.400 0.133 0.000 2.057 31 K HA -0.233 4.088 4.320 0.001 0.000 0.207 31 K C 2.072 178.696 176.600 0.041 0.000 1.049 31 K CA 1.427 57.730 56.287 0.025 0.000 0.931 31 K CB -0.334 32.044 32.500 -0.202 0.000 0.714 31 K HN 0.165 nan 8.250 nan 0.000 0.440 32 Q N 0.540 120.310 119.800 -0.051 0.000 2.061 32 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 32 Q C 1.908 177.853 176.000 -0.092 0.000 0.984 32 Q CA 1.671 57.405 55.803 -0.116 0.000 0.846 32 Q CB -0.433 28.172 28.738 -0.222 0.000 0.902 32 Q HN 0.412 nan 8.270 nan 0.000 0.421 33 Y N -0.173 120.012 120.300 -0.192 0.000 2.181 33 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 33 Y C 1.965 177.884 175.900 0.032 0.000 1.146 33 Y CA 1.900 59.944 58.100 -0.092 0.000 1.164 33 Y CB -0.593 37.887 38.460 0.032 0.000 0.982 33 Y HN 0.193 nan 8.280 nan 0.000 0.515 34 A N 0.446 123.420 122.820 0.256 0.000 1.877 34 A HA -0.264 4.056 4.320 0.001 0.000 0.216 34 A C 2.083 179.683 177.584 0.026 0.000 1.186 34 A CA 1.955 54.103 52.037 0.185 0.000 0.620 34 A CB -1.273 17.992 19.000 0.442 0.000 0.822 34 A HN 0.656 nan 8.150 nan 0.000 0.443 35 N N 0.230 118.950 118.700 0.033 0.000 2.037 35 N HA -0.220 4.521 4.740 0.001 0.000 0.196 35 N C 1.518 176.980 175.510 -0.080 0.000 1.034 35 N CA 2.161 55.200 53.050 -0.019 0.000 0.861 35 N CB -0.354 38.116 38.487 -0.029 0.000 1.039 35 N HN 0.464 nan 8.380 nan 0.000 0.427 36 D N -0.786 119.530 120.400 -0.140 0.000 2.218 36 D HA -0.069 4.572 4.640 0.001 0.000 0.204 36 D C 0.433 176.612 176.300 -0.203 0.000 0.976 36 D CA 0.786 54.683 54.000 -0.172 0.000 0.853 36 D CB -0.119 40.545 40.800 -0.226 0.000 0.939 36 D HN 0.397 nan 8.370 nan 0.000 0.481 37 N N -0.646 117.895 118.700 -0.266 0.000 2.204 37 N HA 0.083 4.823 4.740 0.001 0.000 0.219 37 N C 0.874 176.305 175.510 -0.131 0.000 1.151 37 N CA 0.337 53.236 53.050 -0.251 0.000 0.867 37 N CB 1.485 39.699 38.487 -0.455 0.000 1.043 37 N HN 0.088 nan 8.380 nan 0.000 0.516 38 G N 1.738 110.484 108.800 -0.089 0.000 2.225 38 G HA2 -0.280 3.680 3.960 0.001 0.000 0.267 38 G HA3 -0.280 3.680 3.960 0.001 0.000 0.267 38 G C 0.012 174.899 174.900 -0.022 0.000 1.024 38 G CA 0.062 45.136 45.100 -0.043 0.000 0.784 38 G HN 0.352 nan 8.290 nan 0.000 0.507 39 I N 0.567 121.129 120.570 -0.013 0.000 2.325 39 I HA 0.397 4.567 4.170 0.001 0.000 0.291 39 I C -0.297 175.857 176.117 0.061 0.000 1.019 39 I CA -0.479 60.826 61.300 0.007 0.000 1.302 39 I CB 1.484 39.484 38.000 0.000 0.000 1.401 39 I HN 0.050 nan 8.210 nan 0.000 0.485 40 D N 5.288 125.719 120.400 0.051 0.000 2.542 40 D HA 0.670 5.311 4.640 0.001 0.000 0.252 40 D C -0.294 176.049 176.300 0.072 0.000 1.222 40 D CA -0.103 53.958 54.000 0.103 0.000 0.895 40 D CB 1.412 42.259 40.800 0.078 0.000 1.207 40 D HN 0.680 nan 8.370 nan 0.000 0.558 41 G N 2.194 111.056 108.800 0.102 0.000 2.753 41 G HA2 0.328 4.289 3.960 0.001 0.000 0.303 41 G HA3 0.328 4.289 3.960 0.001 0.000 0.303 41 G C -1.074 173.891 174.900 0.109 0.000 1.242 41 G CA -0.678 44.439 45.100 0.028 0.000 0.810 41 G HN 0.286 nan 8.290 nan 0.000 0.515 42 E N -0.325 119.888 120.200 0.023 0.000 2.249 42 E HA 0.372 4.722 4.350 0.001 0.000 0.280 42 E C -1.369 175.267 176.600 0.061 0.000 1.016 42 E CA -0.219 56.253 56.400 0.120 0.000 0.830 42 E CB 1.848 31.588 29.700 0.066 0.000 1.081 42 E HN 0.343 nan 8.360 nan 0.000 0.395 43 W N 1.183 122.532 121.300 0.081 0.000 2.666 43 W HA 0.300 4.960 4.660 0.000 0.000 0.334 43 W C 0.272 176.873 176.519 0.136 0.000 1.051 43 W CA -0.380 57.040 57.345 0.124 0.000 1.224 43 W CB 1.754 31.307 29.460 0.154 0.000 1.405 43 W HN 0.379 nan 8.180 nan 0.000 0.513 44 T N -0.894 113.885 114.554 0.374 0.000 2.888 44 T HA 0.697 5.048 4.350 0.001 0.000 0.288 44 T C -1.904 173.001 174.700 0.343 0.000 1.063 44 T CA -0.757 61.511 62.100 0.280 0.000 1.010 44 T CB 2.244 71.191 68.868 0.131 0.000 1.214 44 T HN 0.347 nan 8.240 nan 0.000 0.533 45 Y N 0.628 120.951 120.300 0.038 0.000 2.396 45 Y HA 0.565 5.115 4.550 0.000 0.000 0.332 45 Y C -1.806 174.014 175.900 -0.133 0.000 1.034 45 Y CA -1.141 56.839 58.100 -0.201 0.000 1.057 45 Y CB 2.023 40.259 38.460 -0.374 0.000 1.220 45 Y HN 0.905 nan 8.280 nan 0.000 0.440 46 D N 4.022 123.882 120.400 -0.899 0.000 2.414 46 D HA 0.175 4.816 4.640 0.001 0.000 0.232 46 D C 0.285 176.033 176.300 -0.919 0.000 1.070 46 D CA -0.177 53.438 54.000 -0.642 0.000 0.839 46 D CB 1.389 41.978 40.800 -0.352 0.000 1.079 46 D HN 0.730 nan 8.370 nan 0.000 0.521 47 D N 2.720 122.759 120.400 -0.601 0.000 2.178 47 D HA -0.127 4.514 4.640 0.001 0.000 0.201 47 D C 1.847 178.037 176.300 -0.183 0.000 0.980 47 D CA 1.445 55.268 54.000 -0.294 0.000 0.842 47 D CB 0.300 41.128 40.800 0.047 0.000 0.948 47 D HN 0.466 nan 8.370 nan 0.000 0.472 48 A N -0.454 122.267 122.820 -0.165 0.000 1.902 48 A HA -0.143 4.177 4.320 0.001 0.000 0.217 48 A C 2.247 179.758 177.584 -0.121 0.000 1.181 48 A CA 2.289 54.259 52.037 -0.111 0.000 0.623 48 A CB -0.941 18.006 19.000 -0.088 0.000 0.818 48 A HN 0.412 nan 8.150 nan 0.000 0.443 49 T N -4.405 110.054 114.554 -0.159 0.000 3.086 49 T HA 0.199 4.549 4.350 0.001 0.000 0.250 49 T C 0.364 174.980 174.700 -0.140 0.000 1.074 49 T CA 0.278 62.299 62.100 -0.133 0.000 0.988 49 T CB -0.025 68.776 68.868 -0.113 0.000 0.988 49 T HN 0.321 nan 8.240 nan 0.000 0.530 50 K N 1.398 121.685 120.400 -0.188 0.000 3.156 50 K HA -0.117 4.203 4.320 0.001 0.000 0.266 50 K C -0.653 176.017 176.600 0.116 0.000 0.966 50 K CA 0.689 56.927 56.287 -0.081 0.000 0.719 50 K CB -2.579 29.757 32.500 -0.272 0.000 1.333 50 K HN 0.573 nan 8.250 nan 0.000 0.468 51 T N 0.623 115.094 114.554 -0.137 0.000 2.879 51 T HA 0.591 4.942 4.350 0.001 0.000 0.290 51 T C -0.129 174.541 174.700 -0.049 0.000 0.993 51 T CA -0.547 61.566 62.100 0.023 0.000 0.975 51 T CB 0.684 69.524 68.868 -0.048 0.000 0.981 51 T HN 0.057 nan 8.240 nan 0.000 0.439 52 F N 2.287 122.412 119.950 0.292 0.000 2.377 52 F HA 0.594 5.121 4.527 0.000 0.000 0.328 52 F C 1.326 177.141 175.800 0.026 0.000 1.094 52 F CA -0.645 57.525 58.000 0.284 0.000 1.093 52 F CB 1.352 40.580 39.000 0.380 0.000 1.214 52 F HN 0.461 nan 8.300 nan 0.000 0.518 53 T N -0.318 114.356 114.554 0.201 0.000 2.876 53 T HA 0.689 5.039 4.350 0.001 0.000 0.289 53 T C -1.266 173.299 174.700 -0.225 0.000 1.014 53 T CA -0.892 61.189 62.100 -0.031 0.000 0.986 53 T CB 1.555 70.404 68.868 -0.031 0.000 1.021 53 T HN 0.567 nan 8.240 nan 0.000 0.458 54 V N 2.373 121.999 119.914 -0.481 0.000 2.588 54 V HA 0.750 4.871 4.120 0.001 0.000 0.304 54 V C -0.975 174.877 176.094 -0.402 0.000 1.042 54 V CA -0.151 61.676 62.300 -0.789 0.000 0.877 54 V CB 2.080 33.039 31.823 -1.440 0.000 0.996 54 V HN 1.218 nan 8.190 nan 0.000 0.425 55 T N 6.507 120.883 114.554 -0.296 0.000 2.881 55 T HA 0.486 4.837 4.350 0.001 0.000 0.291 55 T C -0.532 174.101 174.700 -0.111 0.000 0.990 55 T CA -0.491 61.517 62.100 -0.154 0.000 0.976 55 T CB 1.446 70.257 68.868 -0.097 0.000 0.970 55 T HN 0.788 nan 8.240 nan 0.000 0.438 56 E N 0.000 120.151 120.200 -0.081 0.000 0.000 56 E HA 0.000 4.351 4.350 0.001 0.000 0.000 56 E CA 0.000 56.372 56.400 -0.046 0.000 0.000 56 E CB 0.000 29.677 29.700 -0.039 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000