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 1pga_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 T N 1.776 116.241 114.554 -0.148 0.000 2.749 2 T HA 0.656 5.007 4.350 0.001 0.000 0.287 2 T C -1.371 173.270 174.700 -0.097 0.000 0.970 2 T CA -0.193 61.893 62.100 -0.024 0.000 0.980 2 T CB 0.229 69.101 68.868 0.007 0.000 0.924 2 T HN 0.287 nan 8.240 nan 0.000 0.456 3 Y N 1.517 121.939 120.300 0.203 0.000 2.528 3 Y HA 0.622 5.173 4.550 0.001 0.000 0.335 3 Y C 0.427 176.592 175.900 0.441 0.000 1.093 3 Y CA -1.206 57.118 58.100 0.373 0.000 1.134 3 Y CB 1.564 40.333 38.460 0.515 0.000 1.253 3 Y HN 0.428 nan 8.280 nan 0.000 0.478 4 K N 1.680 122.436 120.400 0.593 0.000 2.259 4 K HA 0.722 5.043 4.320 0.001 0.000 0.249 4 K C -2.108 174.581 176.600 0.149 0.000 0.942 4 K CA -0.895 55.584 56.287 0.320 0.000 0.816 4 K CB 1.513 34.120 32.500 0.179 0.000 1.155 4 K HN 0.603 nan 8.250 nan 0.000 0.428 5 L N 5.314 126.390 121.223 -0.244 0.000 2.376 5 L HA 0.510 4.851 4.340 0.001 0.000 0.275 5 L C -1.530 175.210 176.870 -0.217 0.000 0.987 5 L CA -0.373 54.188 54.840 -0.466 0.000 0.828 5 L CB 1.435 42.738 42.059 -1.260 0.000 1.249 5 L HN 0.639 nan 8.230 nan 0.000 0.409 6 I N 6.275 126.775 120.570 -0.117 0.000 2.312 6 I HA 0.306 4.476 4.170 0.001 0.000 0.290 6 I C -0.875 175.159 176.117 -0.138 0.000 1.008 6 I CA -0.542 60.704 61.300 -0.091 0.000 1.226 6 I CB 1.259 39.229 38.000 -0.049 0.000 1.371 6 I HN 0.471 nan 8.210 nan 0.000 0.468 7 L N 6.592 127.745 121.223 -0.116 0.000 2.265 7 L HA 0.329 4.670 4.340 0.001 0.000 0.289 7 L C 0.180 176.989 176.870 -0.102 0.000 1.033 7 L CA -0.079 54.683 54.840 -0.130 0.000 0.814 7 L CB 0.590 42.612 42.059 -0.062 0.000 1.203 7 L HN 0.472 nan 8.230 nan 0.000 0.423 8 N N 2.276 120.901 118.700 -0.125 0.000 2.990 8 N HA 0.381 5.122 4.740 0.001 0.000 0.288 8 N C 0.002 175.458 175.510 -0.090 0.000 1.624 8 N CA -0.217 52.779 53.050 -0.090 0.000 0.961 8 N CB 0.742 39.180 38.487 -0.082 0.000 1.259 8 N HN 0.681 nan 8.380 nan 0.000 0.489 9 G N 0.469 109.222 108.800 -0.079 0.000 2.537 9 G HA2 0.188 4.149 3.960 0.001 0.000 0.297 9 G HA3 0.188 4.149 3.960 0.001 0.000 0.297 9 G C 0.561 175.432 174.900 -0.047 0.000 1.310 9 G CA -0.429 44.630 45.100 -0.068 0.000 1.027 9 G HN 0.389 nan 8.290 nan 0.000 0.505 10 K N -1.421 118.956 120.400 -0.038 0.000 2.116 10 K HA 0.033 4.354 4.320 0.001 0.000 0.203 10 K C 2.418 179.003 176.600 -0.025 0.000 1.052 10 K CA 1.564 57.834 56.287 -0.028 0.000 0.952 10 K CB 0.095 32.581 32.500 -0.023 0.000 0.729 10 K HN 0.397 nan 8.250 nan 0.000 0.446 11 T N 0.142 114.679 114.554 -0.027 0.000 3.046 11 T HA 0.174 4.525 4.350 0.001 0.000 0.242 11 T C 0.206 174.891 174.700 -0.025 0.000 1.018 11 T CA 0.088 62.174 62.100 -0.024 0.000 1.131 11 T CB 0.393 69.246 68.868 -0.024 0.000 0.904 11 T HN -0.007 nan 8.240 nan 0.000 0.459 12 L N 2.048 123.252 121.223 -0.031 0.000 2.313 12 L HA 0.550 4.891 4.340 0.001 0.000 0.283 12 L C -1.152 175.702 176.870 -0.027 0.000 1.013 12 L CA -0.482 54.342 54.840 -0.027 0.000 0.816 12 L CB 1.422 43.458 42.059 -0.039 0.000 1.236 12 L HN 0.014 nan 8.230 nan 0.000 0.419 13 K N 3.233 123.623 120.400 -0.016 0.000 2.468 13 K HA 0.813 5.133 4.320 0.001 0.000 0.252 13 K C -0.545 176.051 176.600 -0.006 0.000 0.932 13 K CA -0.638 55.637 56.287 -0.020 0.000 0.794 13 K CB 2.568 35.055 32.500 -0.022 0.000 1.241 13 K HN 0.795 nan 8.250 nan 0.000 0.428 14 G N 1.132 109.926 108.800 -0.009 0.000 2.336 14 G HA2 0.198 4.159 3.960 0.001 0.000 0.286 14 G HA3 0.198 4.159 3.960 0.001 0.000 0.286 14 G C -1.858 173.036 174.900 -0.010 0.000 1.269 14 G CA -0.584 44.517 45.100 0.001 0.000 0.873 14 G HN 0.492 nan 8.290 nan 0.000 0.494 15 E N -0.604 119.593 120.200 -0.005 0.000 2.304 15 E HA 0.646 4.997 4.350 0.001 0.000 0.277 15 E C -0.592 175.993 176.600 -0.025 0.000 0.898 15 E CA -0.471 55.914 56.400 -0.025 0.000 0.764 15 E CB 2.105 31.798 29.700 -0.012 0.000 1.216 15 E HN 0.883 nan 8.360 nan 0.000 0.419 16 T N -0.209 114.303 114.554 -0.070 0.000 2.838 16 T HA 0.745 5.096 4.350 0.001 0.000 0.292 16 T C -0.240 174.460 174.700 -0.001 0.000 1.113 16 T CA -0.682 61.382 62.100 -0.061 0.000 1.008 16 T CB 1.566 70.333 68.868 -0.168 0.000 1.259 16 T HN 0.459 nan 8.240 nan 0.000 0.520 17 T N -2.184 112.432 114.554 0.103 0.000 2.901 17 T HA 0.807 5.158 4.350 0.001 0.000 0.293 17 T C -0.682 174.193 174.700 0.291 0.000 1.084 17 T CA -0.702 61.553 62.100 0.258 0.000 1.008 17 T CB 1.930 70.894 68.868 0.159 0.000 1.170 17 T HN 0.949 nan 8.240 nan 0.000 0.509 18 T N -0.060 114.674 114.554 0.300 0.000 2.843 18 T HA 0.520 4.871 4.350 0.001 0.000 0.302 18 T C -1.910 172.847 174.700 0.094 0.000 1.232 18 T CA -0.544 61.579 62.100 0.039 0.000 1.009 18 T CB 2.046 70.672 68.868 -0.404 0.000 1.254 18 T HN 0.724 nan 8.240 nan 0.000 0.504 19 E N 1.050 121.267 120.200 0.028 0.000 2.171 19 E HA 0.712 5.063 4.350 0.001 0.000 0.271 19 E C -1.199 175.428 176.600 0.045 0.000 0.916 19 E CA -0.521 55.924 56.400 0.074 0.000 0.774 19 E CB 1.610 31.329 29.700 0.032 0.000 1.128 19 E HN 0.853 nan 8.360 nan 0.000 0.403 20 A N 2.763 125.671 122.820 0.146 0.000 2.604 20 A HA 0.383 4.704 4.320 0.001 0.000 0.295 20 A C 0.740 178.407 177.584 0.139 0.000 1.067 20 A CA -0.191 51.875 52.037 0.049 0.000 0.683 20 A CB 0.513 19.416 19.000 -0.161 0.000 1.281 20 A HN 0.328 nan 8.150 nan 0.000 0.407 21 V N -1.135 118.808 119.914 0.049 0.000 2.407 21 V HA 0.086 4.207 4.120 0.001 0.000 0.248 21 V C 0.567 176.724 176.094 0.104 0.000 1.055 21 V CA 2.222 64.558 62.300 0.061 0.000 1.049 21 V CB -1.415 30.416 31.823 0.014 0.000 0.662 21 V HN 1.048 nan 8.190 nan 0.000 0.455 22 D N -2.587 117.856 120.400 0.072 0.000 2.643 22 D HA 0.600 5.241 4.640 0.001 0.000 0.283 22 D C 0.657 176.913 176.300 -0.073 0.000 1.242 22 D CA -0.103 53.958 54.000 0.101 0.000 0.863 22 D CB 1.206 42.029 40.800 0.038 0.000 1.382 22 D HN 0.129 nan 8.370 nan 0.000 0.444 23 A N 0.113 122.899 122.820 -0.056 0.000 1.933 23 A HA 0.180 4.501 4.320 0.001 0.000 0.218 23 A C 2.090 179.510 177.584 -0.274 0.000 1.175 23 A CA 2.474 54.316 52.037 -0.325 0.000 0.628 23 A CB -1.216 17.582 19.000 -0.336 0.000 0.814 23 A HN 0.787 nan 8.150 nan 0.000 0.444 24 A N -1.021 121.689 122.820 -0.182 0.000 1.972 24 A HA -0.061 4.259 4.320 0.001 0.000 0.219 24 A C 2.259 179.720 177.584 -0.205 0.000 1.169 24 A CA 2.223 54.165 52.037 -0.157 0.000 0.635 24 A CB -0.971 17.967 19.000 -0.102 0.000 0.810 24 A HN 0.432 nan 8.150 nan 0.000 0.446 25 T N -0.146 114.271 114.554 -0.229 0.000 2.851 25 T HA 0.149 4.499 4.350 0.001 0.000 0.262 25 T C 2.252 176.715 174.700 -0.394 0.000 1.043 25 T CA 1.125 63.075 62.100 -0.249 0.000 1.140 25 T CB -0.325 68.434 68.868 -0.182 0.000 0.872 25 T HN 0.549 nan 8.240 nan 0.000 0.446 26 A N 1.565 124.042 122.820 -0.571 0.000 1.933 26 A HA -0.121 4.200 4.320 0.001 0.000 0.218 26 A C 2.217 179.233 177.584 -0.947 0.000 1.175 26 A CA 1.572 53.077 52.037 -0.887 0.000 0.628 26 A CB -0.545 17.709 19.000 -1.245 0.000 0.814 26 A HN 0.531 nan 8.150 nan 0.000 0.444 27 E N -0.217 119.555 120.200 -0.713 0.000 2.118 27 E HA -0.249 4.101 4.350 0.001 0.000 0.195 27 E C 1.865 178.183 176.600 -0.470 0.000 0.992 27 E CA 1.543 57.567 56.400 -0.627 0.000 0.804 27 E CB -0.031 29.550 29.700 -0.197 0.000 0.741 27 E HN 0.493 nan 8.360 nan 0.000 0.458 28 K N -0.160 120.022 120.400 -0.363 0.000 2.057 28 K HA -0.072 4.249 4.320 0.001 0.000 0.206 28 K C 2.013 178.479 176.600 -0.222 0.000 1.050 28 K CA 0.818 56.949 56.287 -0.261 0.000 0.935 28 K CB -0.253 32.126 32.500 -0.202 0.000 0.715 28 K HN -0.023 nan 8.250 nan 0.000 0.439 29 V N 0.447 120.182 119.914 -0.299 0.000 2.295 29 V HA -0.226 3.895 4.120 0.001 0.000 0.246 29 V C 1.906 177.948 176.094 -0.087 0.000 1.049 29 V CA 1.646 63.795 62.300 -0.253 0.000 1.024 29 V CB -0.493 31.066 31.823 -0.440 0.000 0.648 29 V HN 0.143 nan 8.190 nan 0.000 0.447 30 F N 0.449 120.292 119.950 -0.177 0.000 2.134 30 F HA -0.082 4.446 4.527 0.001 0.000 0.299 30 F C 2.399 178.313 175.800 0.190 0.000 1.097 30 F CA 0.991 58.989 58.000 -0.002 0.000 1.264 30 F CB -0.794 38.126 39.000 -0.134 0.000 1.001 30 F HN 0.076 nan 8.300 nan 0.000 0.479 31 K N 0.140 120.594 120.400 0.091 0.000 2.057 31 K HA -0.230 4.091 4.320 0.001 0.000 0.207 31 K C 2.114 178.797 176.600 0.137 0.000 1.049 31 K CA 1.407 57.704 56.287 0.018 0.000 0.931 31 K CB -0.593 31.721 32.500 -0.310 0.000 0.714 31 K HN 0.385 nan 8.250 nan 0.000 0.440 32 Q N -0.074 119.773 119.800 0.079 0.000 2.084 32 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 32 Q C 2.112 178.201 176.000 0.148 0.000 0.978 32 Q CA 1.412 57.263 55.803 0.080 0.000 0.844 32 Q CB -0.252 28.508 28.738 0.036 0.000 0.898 32 Q HN 0.303 nan 8.270 nan 0.000 0.426 33 Y N 0.544 120.912 120.300 0.112 0.000 2.081 33 Y HA -0.288 4.263 4.550 0.001 0.000 0.280 33 Y C 2.115 178.093 175.900 0.130 0.000 1.163 33 Y CA 2.010 60.191 58.100 0.134 0.000 1.135 33 Y CB -0.727 37.864 38.460 0.218 0.000 0.970 33 Y HN 0.238 nan 8.280 nan 0.000 0.498 34 A N 0.529 123.465 122.820 0.194 0.000 1.883 34 A HA -0.265 4.055 4.320 0.001 0.000 0.217 34 A C 2.203 179.800 177.584 0.021 0.000 1.186 34 A CA 2.053 54.149 52.037 0.099 0.000 0.624 34 A CB -1.096 18.120 19.000 0.359 0.000 0.822 34 A HN 0.719 nan 8.150 nan 0.000 0.444 35 N N -0.220 118.527 118.700 0.079 0.000 2.084 35 N HA -0.163 4.578 4.740 0.001 0.000 0.190 35 N C 0.892 176.392 175.510 -0.017 0.000 1.030 35 N CA 1.580 54.655 53.050 0.042 0.000 0.849 35 N CB -0.288 38.230 38.487 0.052 0.000 1.012 35 N HN 0.402 nan 8.380 nan 0.000 0.423 36 D N 0.644 121.017 120.400 -0.046 0.000 2.264 36 D HA -0.041 4.600 4.640 0.001 0.000 0.208 36 D C 0.728 176.958 176.300 -0.116 0.000 0.966 36 D CA 0.764 54.722 54.000 -0.070 0.000 0.864 36 D CB -0.239 40.524 40.800 -0.063 0.000 0.933 36 D HN 0.247 nan 8.370 nan 0.000 0.499 37 N N -0.336 118.256 118.700 -0.180 0.000 2.251 37 N HA 0.124 4.865 4.740 0.001 0.000 0.217 37 N C 1.007 176.453 175.510 -0.106 0.000 1.124 37 N CA 0.450 53.390 53.050 -0.184 0.000 0.843 37 N CB 1.403 39.694 38.487 -0.326 0.000 1.024 37 N HN 0.131 nan 8.380 nan 0.000 0.501 38 G N 0.544 109.303 108.800 -0.067 0.000 2.148 38 G HA2 -0.267 3.694 3.960 0.001 0.000 0.254 38 G HA3 -0.267 3.694 3.960 0.001 0.000 0.254 38 G C 0.066 174.950 174.900 -0.027 0.000 0.981 38 G CA 0.151 45.229 45.100 -0.037 0.000 0.670 38 G HN 0.188 nan 8.290 nan 0.000 0.528 39 V N 0.469 120.367 119.914 -0.028 0.000 2.509 39 V HA 0.641 4.762 4.120 0.001 0.000 0.284 39 V C -0.025 176.090 176.094 0.035 0.000 1.047 39 V CA -0.116 62.174 62.300 -0.017 0.000 0.952 39 V CB 1.876 33.673 31.823 -0.043 0.000 0.988 39 V HN 0.286 nan 8.190 nan 0.000 0.469 40 D N 2.558 122.976 120.400 0.030 0.000 2.337 40 D HA 0.542 5.183 4.640 0.001 0.000 0.238 40 D C -0.007 176.320 176.300 0.045 0.000 1.331 40 D CA 0.148 54.192 54.000 0.073 0.000 0.967 40 D CB 1.198 42.031 40.800 0.055 0.000 1.382 40 D HN 0.707 nan 8.370 nan 0.000 0.549 41 G N 1.254 110.077 108.800 0.038 0.000 3.166 41 G HA2 0.498 4.459 3.960 0.001 0.000 0.267 41 G HA3 0.498 4.459 3.960 0.001 0.000 0.267 41 G C -0.808 174.113 174.900 0.035 0.000 1.256 41 G CA -0.590 44.498 45.100 -0.020 0.000 0.859 41 G HN 0.193 nan 8.290 nan 0.000 0.590 42 E N -0.601 119.588 120.200 -0.019 0.000 2.266 42 E HA 0.376 4.727 4.350 0.001 0.000 0.277 42 E C -1.307 175.279 176.600 -0.023 0.000 1.018 42 E CA -0.267 56.177 56.400 0.073 0.000 0.840 42 E CB 1.670 31.403 29.700 0.055 0.000 1.082 42 E HN 0.371 nan 8.360 nan 0.000 0.395 43 W N 0.882 122.230 121.300 0.079 0.000 2.719 43 W HA 0.426 5.086 4.660 0.001 0.000 0.352 43 W C -0.121 176.464 176.519 0.110 0.000 1.085 43 W CA -0.320 57.096 57.345 0.120 0.000 1.187 43 W CB 1.872 31.432 29.460 0.167 0.000 1.417 43 W HN 0.401 nan 8.180 nan 0.000 0.557 44 T N -0.872 113.905 114.554 0.372 0.000 2.868 44 T HA 0.597 4.948 4.350 0.001 0.000 0.306 44 T C -2.044 172.804 174.700 0.246 0.000 1.224 44 T CA -0.752 61.486 62.100 0.230 0.000 1.012 44 T CB 2.052 70.979 68.868 0.099 0.000 1.221 44 T HN 0.394 nan 8.240 nan 0.000 0.499 45 Y N 1.233 121.503 120.300 -0.050 0.000 2.421 45 Y HA 0.629 5.180 4.550 0.001 0.000 0.339 45 Y C -1.840 173.944 175.900 -0.194 0.000 0.996 45 Y CA -1.203 56.703 58.100 -0.323 0.000 1.046 45 Y CB 2.136 40.247 38.460 -0.582 0.000 1.226 45 Y HN 0.872 nan 8.280 nan 0.000 0.445 46 D N 4.451 124.290 120.400 -0.935 0.000 2.454 46 D HA 0.161 4.802 4.640 0.001 0.000 0.247 46 D C 0.214 175.946 176.300 -0.948 0.000 1.129 46 D CA -0.198 53.377 54.000 -0.708 0.000 0.877 46 D CB 1.219 41.826 40.800 -0.322 0.000 1.082 46 D HN 0.775 nan 8.370 nan 0.000 0.537 47 D N 2.681 122.539 120.400 -0.903 0.000 2.178 47 D HA -0.123 4.518 4.640 0.001 0.000 0.201 47 D C 1.820 177.996 176.300 -0.208 0.000 0.980 47 D CA 1.404 55.120 54.000 -0.472 0.000 0.842 47 D CB 0.298 41.044 40.800 -0.090 0.000 0.948 47 D HN 0.445 nan 8.370 nan 0.000 0.472 48 A N -0.658 122.049 122.820 -0.189 0.000 2.076 48 A HA -0.107 4.214 4.320 0.001 0.000 0.220 48 A C 2.080 179.605 177.584 -0.098 0.000 1.160 48 A CA 2.267 54.238 52.037 -0.109 0.000 0.653 48 A CB -0.565 18.379 19.000 -0.094 0.000 0.801 48 A HN 0.424 nan 8.150 nan 0.000 0.455 49 T N -6.252 108.224 114.554 -0.130 0.000 3.058 49 T HA 0.245 4.596 4.350 0.001 0.000 0.278 49 T C 0.319 174.989 174.700 -0.050 0.000 0.974 49 T CA 0.295 62.349 62.100 -0.078 0.000 0.893 49 T CB 0.237 69.067 68.868 -0.065 0.000 1.138 49 T HN 0.214 nan 8.240 nan 0.000 0.529 50 K N 1.386 121.741 120.400 -0.076 0.000 3.071 50 K HA -0.109 4.212 4.320 0.001 0.000 0.265 50 K C -0.480 176.305 176.600 0.309 0.000 1.060 50 K CA 0.796 57.156 56.287 0.123 0.000 0.767 50 K CB -2.820 29.670 32.500 -0.017 0.000 1.241 50 K HN 0.625 nan 8.250 nan 0.000 0.486 51 T N 0.512 115.105 114.554 0.065 0.000 2.823 51 T HA 0.682 5.033 4.350 0.001 0.000 0.279 51 T C -0.025 174.781 174.700 0.177 0.000 0.998 51 T CA -0.445 61.769 62.100 0.190 0.000 0.994 51 T CB 0.810 69.718 68.868 0.066 0.000 0.960 51 T HN 0.042 nan 8.240 nan 0.000 0.448 52 F N 1.949 122.088 119.950 0.315 0.000 2.492 52 F HA 0.638 5.166 4.527 0.001 0.000 0.327 52 F C 0.910 176.770 175.800 0.099 0.000 1.079 52 F CA -0.673 57.540 58.000 0.355 0.000 0.967 52 F CB 2.089 41.380 39.000 0.485 0.000 1.169 52 F HN 0.537 nan 8.300 nan 0.000 0.472 53 T N 0.251 114.946 114.554 0.235 0.000 2.916 53 T HA 0.698 5.049 4.350 0.001 0.000 0.298 53 T C -1.555 172.970 174.700 -0.292 0.000 1.031 53 T CA -0.846 61.230 62.100 -0.039 0.000 0.993 53 T CB 1.444 70.291 68.868 -0.034 0.000 1.045 53 T HN 0.600 nan 8.240 nan 0.000 0.454 54 V N 2.369 121.946 119.914 -0.561 0.000 2.680 54 V HA 0.844 4.964 4.120 0.001 0.000 0.309 54 V C -0.997 174.842 176.094 -0.424 0.000 1.052 54 V CA -0.130 61.641 62.300 -0.881 0.000 0.908 54 V CB 2.148 33.095 31.823 -1.460 0.000 1.001 54 V HN 1.232 nan 8.190 nan 0.000 0.431 55 T N 6.135 120.502 114.554 -0.311 0.000 2.928 55 T HA 0.485 4.836 4.350 0.001 0.000 0.296 55 T C -0.659 173.971 174.700 -0.116 0.000 1.000 55 T CA -0.485 61.515 62.100 -0.168 0.000 0.989 55 T CB 1.493 70.294 68.868 -0.111 0.000 1.005 55 T HN 0.823 nan 8.240 nan 0.000 0.442 56 E N 0.000 120.148 120.200 -0.087 0.000 0.000 56 E HA 0.000 4.351 4.350 0.001 0.000 0.000 56 E CA 0.000 56.369 56.400 -0.051 0.000 0.000 56 E CB 0.000 29.674 29.700 -0.044 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000