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 9ant_1_A DATA FIRST_RESID 5 DATA SEQUENCE RQTYTRYQTL ELEKEFHFNR YLTRRRRIEI AHALSLTERQ IKIWFQNRRM DATA SEQUENCE KWKKEN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.292 176.300 -0.014 0.000 0.893 5 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 5 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 6 Q N 2.639 122.428 119.800 -0.018 0.000 2.271 6 Q HA 0.375 4.715 4.340 0.000 0.000 0.258 6 Q C -1.110 174.829 176.000 -0.101 0.000 0.936 6 Q CA -0.479 55.331 55.803 0.012 0.000 0.909 6 Q CB 1.859 30.678 28.738 0.135 0.000 1.253 6 Q HN 0.611 nan 8.270 nan 0.000 0.440 7 T N 4.257 118.794 114.554 -0.028 0.000 2.771 7 T HA 0.272 4.622 4.350 0.000 0.000 0.291 7 T C -0.960 173.809 174.700 0.116 0.000 0.954 7 T CA -0.221 61.846 62.100 -0.054 0.000 1.045 7 T CB 0.087 68.952 68.868 -0.005 0.000 0.917 7 T HN 0.315 nan 8.240 nan 0.000 0.484 8 Y N 2.621 122.950 120.300 0.049 0.000 2.319 8 Y HA 0.306 4.856 4.550 0.000 0.000 0.328 8 Y C 1.659 177.582 175.900 0.039 0.000 1.133 8 Y CA -1.655 56.469 58.100 0.040 0.000 1.265 8 Y CB 0.002 38.484 38.460 0.037 0.000 1.218 8 Y HN 0.668 nan 8.280 nan 0.000 0.508 9 T N -0.462 114.219 114.554 0.212 0.000 2.802 9 T HA 0.138 4.488 4.350 0.000 0.000 0.305 9 T C 1.420 176.199 174.700 0.132 0.000 1.053 9 T CA -0.642 61.545 62.100 0.145 0.000 1.058 9 T CB 0.836 69.783 68.868 0.132 0.000 0.988 9 T HN 0.789 nan 8.240 nan 0.000 0.539 10 R N 0.091 120.659 120.500 0.115 0.000 2.127 10 R HA -0.168 4.173 4.340 0.000 0.000 0.238 10 R C 1.980 178.341 176.300 0.102 0.000 1.134 10 R CA 1.435 57.593 56.100 0.097 0.000 0.975 10 R CB -0.556 29.795 30.300 0.085 0.000 0.865 10 R HN 0.854 nan 8.270 nan 0.000 0.447 11 Y N 1.152 121.448 120.300 -0.005 0.000 2.184 11 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 11 Y C 2.191 178.054 175.900 -0.063 0.000 1.129 11 Y CA 1.836 59.921 58.100 -0.026 0.000 1.144 11 Y CB -0.174 38.272 38.460 -0.023 0.000 0.995 11 Y HN 0.129 nan 8.280 nan 0.000 0.513 12 Q N -0.656 119.142 119.800 -0.003 0.000 2.030 12 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 12 Q C 2.142 177.952 176.000 -0.317 0.000 0.986 12 Q CA 2.470 58.154 55.803 -0.198 0.000 0.843 12 Q CB -0.443 28.206 28.738 -0.149 0.000 0.904 12 Q HN 0.426 nan 8.270 nan 0.000 0.420 13 T N 1.445 115.903 114.554 -0.160 0.000 2.788 13 T HA -0.124 4.226 4.350 0.000 0.000 0.268 13 T C 1.820 176.415 174.700 -0.175 0.000 1.044 13 T CA 0.813 62.828 62.100 -0.141 0.000 1.139 13 T CB -0.162 68.747 68.868 0.069 0.000 0.867 13 T HN 0.169 nan 8.240 nan 0.000 0.454 14 L N 0.610 121.741 121.223 -0.153 0.000 2.027 14 L HA -0.069 4.271 4.340 0.000 0.000 0.206 14 L C 2.863 179.611 176.870 -0.203 0.000 1.074 14 L CA 1.169 55.929 54.840 -0.133 0.000 0.745 14 L CB -0.264 41.732 42.059 -0.105 0.000 0.898 14 L HN 0.128 nan 8.230 nan 0.000 0.433 15 E N 0.034 120.025 120.200 -0.350 0.000 2.085 15 E HA -0.226 4.124 4.350 0.000 0.000 0.194 15 E C 2.277 178.720 176.600 -0.260 0.000 0.994 15 E CA 1.246 57.446 56.400 -0.334 0.000 0.801 15 E CB -0.312 29.091 29.700 -0.494 0.000 0.743 15 E HN 0.481 nan 8.360 nan 0.000 0.453 16 L N 0.332 121.290 121.223 -0.443 0.000 2.056 16 L HA -0.164 4.176 4.340 0.000 0.000 0.207 16 L C 2.510 179.139 176.870 -0.402 0.000 1.078 16 L CA 1.140 55.575 54.840 -0.676 0.000 0.749 16 L CB -0.231 40.849 42.059 -1.632 0.000 0.901 16 L HN 0.067 nan 8.230 nan 0.000 0.433 17 E N 0.288 120.371 120.200 -0.195 0.000 2.204 17 E HA -0.182 4.168 4.350 0.000 0.000 0.194 17 E C 2.073 178.791 176.600 0.198 0.000 0.989 17 E CA 1.008 57.496 56.400 0.147 0.000 0.824 17 E CB 0.173 29.966 29.700 0.156 0.000 0.756 17 E HN 0.259 nan 8.360 nan 0.000 0.477 18 K N -0.104 120.358 120.400 0.103 0.000 2.097 18 K HA -0.150 4.170 4.320 0.000 0.000 0.205 18 K C 2.045 178.847 176.600 0.338 0.000 1.050 18 K CA 1.295 57.674 56.287 0.153 0.000 0.938 18 K CB 0.010 32.564 32.500 0.091 0.000 0.718 18 K HN 0.019 nan 8.250 nan 0.000 0.442 19 E N 0.723 121.111 120.200 0.314 0.000 2.072 19 E HA -0.160 4.190 4.350 0.000 0.000 0.191 19 E C 1.567 178.486 176.600 0.532 0.000 0.985 19 E CA 0.973 57.635 56.400 0.437 0.000 0.801 19 E CB -0.224 29.687 29.700 0.351 0.000 0.750 19 E HN 0.209 nan 8.360 nan 0.000 0.452 20 F N 0.324 120.480 119.950 0.344 0.000 2.250 20 F HA -0.149 4.378 4.527 0.000 0.000 0.301 20 F C 2.108 178.009 175.800 0.169 0.000 1.077 20 F CA 1.905 60.091 58.000 0.310 0.000 1.348 20 F CB -0.321 38.796 39.000 0.195 0.000 1.040 20 F HN 0.258 nan 8.300 nan 0.000 0.509 21 H N -1.225 117.909 119.070 0.107 0.000 2.456 21 H HA -0.139 4.417 4.556 0.000 0.000 0.296 21 H C 1.458 176.566 175.328 -0.367 0.000 1.079 21 H CA 2.346 58.284 56.048 -0.183 0.000 1.322 21 H CB -0.167 29.385 29.762 -0.350 0.000 1.388 21 H HN 0.300 nan 8.280 nan 0.000 0.538 22 F N -0.441 119.536 119.950 0.045 0.000 2.390 22 F HA 0.196 4.723 4.527 0.000 0.000 0.281 22 F C 0.506 176.244 175.800 -0.103 0.000 1.016 22 F CA -0.105 57.885 58.000 -0.016 0.000 1.286 22 F CB 0.117 39.157 39.000 0.066 0.000 1.134 22 F HN 0.011 nan 8.300 nan 0.000 0.597 23 N N 0.880 119.651 118.700 0.119 0.000 2.399 23 N HA 0.290 5.030 4.740 0.000 0.000 0.280 23 N C 0.087 175.514 175.510 -0.138 0.000 1.008 23 N CA -0.367 52.673 53.050 -0.018 0.000 0.894 23 N CB 1.916 40.412 38.487 0.016 0.000 1.273 23 N HN 0.124 nan 8.380 nan 0.000 0.486 24 R N 0.902 121.181 120.500 -0.369 0.000 2.299 24 R HA 0.098 4.438 4.340 0.000 0.000 0.197 24 R C -0.347 175.682 176.300 -0.451 0.000 0.971 24 R CA 0.776 56.492 56.100 -0.639 0.000 1.030 24 R CB 0.108 29.835 30.300 -0.955 0.000 0.932 24 R HN 0.512 nan 8.270 nan 0.000 0.477 25 Y N -0.229 120.002 120.300 -0.116 0.000 2.477 25 Y HA 0.396 4.946 4.550 0.000 0.000 0.347 25 Y C -0.076 175.674 175.900 -0.250 0.000 0.981 25 Y CA -0.860 57.153 58.100 -0.146 0.000 1.033 25 Y CB 1.633 40.029 38.460 -0.106 0.000 1.245 25 Y HN -0.230 nan 8.280 nan 0.000 0.455 26 L N 2.300 123.397 121.223 -0.210 0.000 2.334 26 L HA 0.640 4.980 4.340 0.000 0.000 0.270 26 L C 0.151 176.950 176.870 -0.119 0.000 1.018 26 L CA -0.924 53.760 54.840 -0.260 0.000 0.811 26 L CB 2.048 43.823 42.059 -0.473 0.000 1.271 26 L HN 0.715 nan 8.230 nan 0.000 0.443 27 T N -2.356 112.133 114.554 -0.107 0.000 2.927 27 T HA 0.269 4.620 4.350 0.000 0.000 0.281 27 T C 0.789 175.443 174.700 -0.077 0.000 0.998 27 T CA -0.730 61.326 62.100 -0.073 0.000 1.019 27 T CB 1.838 70.668 68.868 -0.063 0.000 1.061 27 T HN 0.638 nan 8.240 nan 0.000 0.518 28 R N 0.389 120.854 120.500 -0.058 0.000 2.081 28 R HA -0.050 4.290 4.340 0.000 0.000 0.235 28 R C 2.530 178.790 176.300 -0.067 0.000 1.131 28 R CA 1.317 57.384 56.100 -0.054 0.000 0.960 28 R CB -0.248 30.029 30.300 -0.038 0.000 0.856 28 R HN 0.737 nan 8.270 nan 0.000 0.436 29 R N -0.215 120.247 120.500 -0.062 0.000 2.081 29 R HA -0.152 4.188 4.340 0.000 0.000 0.235 29 R C 2.276 178.526 176.300 -0.085 0.000 1.131 29 R CA 1.756 57.816 56.100 -0.066 0.000 0.960 29 R CB -0.153 30.116 30.300 -0.052 0.000 0.856 29 R HN 0.063 nan 8.270 nan 0.000 0.436 30 R N 0.642 121.090 120.500 -0.086 0.000 2.090 30 R HA -0.027 4.313 4.340 0.000 0.000 0.228 30 R C 2.155 178.389 176.300 -0.110 0.000 1.110 30 R CA 1.606 57.649 56.100 -0.094 0.000 0.973 30 R CB -0.406 29.837 30.300 -0.095 0.000 0.869 30 R HN 0.154 nan 8.270 nan 0.000 0.440 31 R N -0.089 120.341 120.500 -0.118 0.000 2.120 31 R HA -0.041 4.299 4.340 0.000 0.000 0.234 31 R C 1.981 178.201 176.300 -0.134 0.000 1.123 31 R CA 1.692 57.725 56.100 -0.111 0.000 0.975 31 R CB -0.250 29.995 30.300 -0.092 0.000 0.866 31 R HN 0.291 nan 8.270 nan 0.000 0.446 32 I N 0.279 120.745 120.570 -0.174 0.000 2.353 32 I HA -0.191 3.979 4.170 0.000 0.000 0.248 32 I C 1.880 177.716 176.117 -0.468 0.000 1.119 32 I CA 1.193 62.300 61.300 -0.322 0.000 1.417 32 I CB -0.221 37.619 38.000 -0.267 0.000 1.078 32 I HN 0.257 nan 8.210 nan 0.000 0.421 33 E N 1.136 121.184 120.200 -0.252 0.000 2.047 33 E HA -0.172 4.179 4.350 0.000 0.000 0.191 33 E C 2.324 178.857 176.600 -0.112 0.000 0.987 33 E CA 1.225 57.526 56.400 -0.165 0.000 0.799 33 E CB -0.012 29.637 29.700 -0.086 0.000 0.752 33 E HN 0.462 nan 8.360 nan 0.000 0.449 34 I N 1.167 121.677 120.570 -0.100 0.000 2.226 34 I HA -0.245 3.925 4.170 0.000 0.000 0.245 34 I C 2.589 178.672 176.117 -0.056 0.000 1.100 34 I CA 0.809 62.072 61.300 -0.062 0.000 1.374 34 I CB -0.426 37.550 38.000 -0.040 0.000 1.057 34 I HN 0.083 nan 8.210 nan 0.000 0.413 35 A N 0.410 123.180 122.820 -0.084 0.000 1.908 35 A HA -0.254 4.067 4.320 0.000 0.000 0.218 35 A C 2.081 179.720 177.584 0.091 0.000 1.181 35 A CA 1.772 53.793 52.037 -0.026 0.000 0.627 35 A CB -1.140 17.833 19.000 -0.045 0.000 0.818 35 A HN 0.507 nan 8.150 nan 0.000 0.445 36 H N -1.158 117.905 119.070 -0.013 0.000 2.333 36 H HA 0.091 4.647 4.556 0.000 0.000 0.302 36 H C 2.552 177.879 175.328 -0.003 0.000 1.075 36 H CA 0.547 56.591 56.048 -0.007 0.000 1.348 36 H CB 0.006 29.765 29.762 -0.005 0.000 1.393 36 H HN 0.561 nan 8.280 nan 0.000 0.509 37 A N 0.942 123.837 122.820 0.125 0.000 1.972 37 A HA -0.122 4.198 4.320 0.000 0.000 0.219 37 A C 1.821 179.455 177.584 0.084 0.000 1.169 37 A CA 1.316 53.404 52.037 0.084 0.000 0.635 37 A CB -0.169 18.863 19.000 0.053 0.000 0.810 37 A HN 0.181 nan 8.150 nan 0.000 0.446 38 L N -0.627 120.622 121.223 0.043 0.000 2.607 38 L HA 0.197 4.537 4.340 0.000 0.000 0.228 38 L C 0.818 177.693 176.870 0.010 0.000 1.123 38 L CA 0.857 55.709 54.840 0.021 0.000 0.890 38 L CB -0.440 41.564 42.059 -0.092 0.000 1.103 38 L HN 0.353 nan 8.230 nan 0.000 0.468 39 S N -0.009 115.710 115.700 0.032 0.000 3.749 39 S HA -0.167 4.303 4.470 0.000 0.000 0.348 39 S C 0.200 174.807 174.600 0.011 0.000 1.045 39 S CA 0.487 58.704 58.200 0.028 0.000 1.051 39 S CB -1.970 61.242 63.200 0.022 0.000 0.898 39 S HN 0.269 nan 8.310 nan 0.000 0.472 40 L N 0.449 121.671 121.223 -0.002 0.000 2.279 40 L HA 0.681 5.022 4.340 0.000 0.000 0.262 40 L C 1.018 177.909 176.870 0.035 0.000 1.019 40 L CA -0.875 53.955 54.840 -0.016 0.000 0.823 40 L CB 1.594 43.581 42.059 -0.121 0.000 1.358 40 L HN 0.353 nan 8.230 nan 0.000 0.432 41 T N -3.744 110.842 114.554 0.053 0.000 2.874 41 T HA 0.190 4.541 4.350 0.000 0.000 0.281 41 T C 0.717 175.454 174.700 0.062 0.000 0.994 41 T CA -0.618 61.523 62.100 0.068 0.000 1.015 41 T CB 1.201 70.113 68.868 0.073 0.000 1.028 41 T HN 0.640 nan 8.240 nan 0.000 0.523 42 E N -0.190 120.044 120.200 0.056 0.000 2.204 42 E HA -0.130 4.220 4.350 0.000 0.000 0.195 42 E C 2.275 178.918 176.600 0.071 0.000 0.990 42 E CA 0.512 56.938 56.400 0.043 0.000 0.821 42 E CB -0.030 29.684 29.700 0.024 0.000 0.750 42 E HN 0.585 nan 8.360 nan 0.000 0.477 43 R N 0.947 121.494 120.500 0.079 0.000 2.092 43 R HA -0.142 4.198 4.340 0.000 0.000 0.231 43 R C 2.086 178.465 176.300 0.132 0.000 1.119 43 R CA 1.262 57.419 56.100 0.094 0.000 0.970 43 R CB 0.114 30.464 30.300 0.083 0.000 0.864 43 R HN 0.211 nan 8.270 nan 0.000 0.440 44 Q N -0.090 119.795 119.800 0.140 0.000 2.119 44 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 44 Q C 1.985 178.128 176.000 0.238 0.000 0.972 44 Q CA 0.913 56.837 55.803 0.201 0.000 0.847 44 Q CB 0.112 28.963 28.738 0.188 0.000 0.903 44 Q HN 0.328 nan 8.270 nan 0.000 0.433 45 I N 1.185 121.863 120.570 0.181 0.000 2.252 45 I HA -0.227 3.943 4.170 0.000 0.000 0.245 45 I C 2.283 178.631 176.117 0.386 0.000 1.102 45 I CA 1.361 62.816 61.300 0.258 0.000 1.385 45 I CB -1.010 37.080 38.000 0.150 0.000 1.064 45 I HN 0.220 nan 8.210 nan 0.000 0.414 46 K N 1.399 121.945 120.400 0.243 0.000 2.057 46 K HA -0.146 4.174 4.320 0.000 0.000 0.207 46 K C 2.175 178.929 176.600 0.256 0.000 1.049 46 K CA 1.400 57.818 56.287 0.218 0.000 0.931 46 K CB -0.040 32.538 32.500 0.130 0.000 0.714 46 K HN 0.224 nan 8.250 nan 0.000 0.440 47 I N -0.454 120.254 120.570 0.230 0.000 2.315 47 I HA -0.229 3.941 4.170 0.000 0.000 0.248 47 I C 2.212 178.449 176.117 0.200 0.000 1.117 47 I CA 0.952 62.363 61.300 0.186 0.000 1.404 47 I CB -0.319 37.776 38.000 0.158 0.000 1.071 47 I HN 0.371 nan 8.210 nan 0.000 0.419 48 W N 1.430 122.809 121.300 0.132 0.000 2.338 48 W HA -0.256 4.404 4.660 0.000 0.000 0.304 48 W C 2.123 178.604 176.519 -0.064 0.000 1.212 48 W CA 1.630 59.003 57.345 0.047 0.000 1.264 48 W CB -0.341 29.141 29.460 0.037 0.000 1.142 48 W HN -0.021 nan 8.180 nan 0.000 0.512 49 F N 0.290 120.392 119.950 0.254 0.000 2.234 49 F HA -0.162 4.365 4.527 0.000 0.000 0.299 49 F C 2.627 178.383 175.800 -0.074 0.000 1.087 49 F CA 1.982 60.048 58.000 0.109 0.000 1.340 49 F CB -0.958 38.175 39.000 0.221 0.000 1.031 49 F HN -0.073 nan 8.300 nan 0.000 0.500 50 Q N 0.166 120.044 119.800 0.129 0.000 2.020 50 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 50 Q C 2.064 178.022 176.000 -0.071 0.000 0.982 50 Q CA 1.684 57.515 55.803 0.047 0.000 0.838 50 Q CB -0.083 28.696 28.738 0.067 0.000 0.899 50 Q HN 0.284 nan 8.270 nan 0.000 0.423 51 N N 0.069 118.669 118.700 -0.167 0.000 2.106 51 N HA -0.160 4.580 4.740 0.000 0.000 0.188 51 N C 1.685 176.949 175.510 -0.411 0.000 1.029 51 N CA 1.027 53.918 53.050 -0.264 0.000 0.848 51 N CB -0.314 37.988 38.487 -0.307 0.000 1.007 51 N HN 0.055 nan 8.380 nan 0.000 0.423 52 R N 1.651 121.715 120.500 -0.726 0.000 2.105 52 R HA 0.059 4.399 4.340 0.000 0.000 0.239 52 R C 2.021 178.000 176.300 -0.535 0.000 1.135 52 R CA 1.267 56.784 56.100 -0.971 0.000 0.967 52 R CB -0.232 28.977 30.300 -1.817 0.000 0.861 52 R HN 0.208 nan 8.270 nan 0.000 0.442 53 R N -1.067 119.290 120.500 -0.237 0.000 2.092 53 R HA -0.014 4.326 4.340 0.000 0.000 0.231 53 R C 2.067 178.424 176.300 0.095 0.000 1.119 53 R CA 1.432 57.548 56.100 0.027 0.000 0.970 53 R CB -0.162 30.130 30.300 -0.013 0.000 0.864 53 R HN 0.202 nan 8.270 nan 0.000 0.440 54 M N 0.589 120.187 119.600 -0.003 0.000 2.132 54 M HA -0.146 4.334 4.480 0.000 0.000 0.263 54 M C 2.102 178.415 176.300 0.022 0.000 1.065 54 M CA 1.545 56.856 55.300 0.020 0.000 1.122 54 M CB -0.681 31.903 32.600 -0.026 0.000 1.365 54 M HN 0.026 nan 8.290 nan 0.000 0.411 55 K N -0.996 119.376 120.400 -0.046 0.000 2.057 55 K HA -0.236 4.084 4.320 0.000 0.000 0.207 55 K C 2.061 178.685 176.600 0.040 0.000 1.049 55 K CA 1.546 57.801 56.287 -0.053 0.000 0.931 55 K CB -0.294 32.113 32.500 -0.154 0.000 0.714 55 K HN 0.361 nan 8.250 nan 0.000 0.440 56 W N 2.524 123.765 121.300 -0.097 0.000 2.338 56 W HA -0.249 4.412 4.660 0.000 0.000 0.304 56 W C 1.923 178.449 176.519 0.012 0.000 1.212 56 W CA 2.474 59.816 57.345 -0.004 0.000 1.264 56 W CB 0.043 29.576 29.460 0.121 0.000 1.142 56 W HN 0.101 nan 8.180 nan 0.000 0.512 57 K N 0.177 120.778 120.400 0.335 0.000 2.217 57 K HA -0.089 4.231 4.320 0.000 0.000 0.202 57 K C 1.529 178.110 176.600 -0.031 0.000 1.051 57 K CA 1.605 57.987 56.287 0.158 0.000 0.952 57 K CB -0.390 32.257 32.500 0.246 0.000 0.736 57 K HN 0.102 nan 8.250 nan 0.000 0.453 58 K N 0.391 120.777 120.400 -0.024 0.000 2.374 58 K HA 0.037 4.357 4.320 0.000 0.000 0.196 58 K C 0.838 177.383 176.600 -0.092 0.000 1.023 58 K CA 0.342 56.597 56.287 -0.053 0.000 1.103 58 K CB 0.595 33.078 32.500 -0.029 0.000 0.848 58 K HN 0.275 nan 8.250 nan 0.000 0.528 59 E N 1.020 121.138 120.200 -0.137 0.000 2.693 59 E HA 0.107 4.458 4.350 0.000 0.000 0.214 59 E C -0.771 175.685 176.600 -0.240 0.000 0.990 59 E CA -0.121 56.190 56.400 -0.149 0.000 1.047 59 E CB 0.451 30.089 29.700 -0.105 0.000 1.039 59 E HN 0.179 nan 8.360 nan 0.000 0.475 60 N N 0.000 118.494 118.700 -0.344 0.000 0.000 60 N HA 0.000 4.740 4.740 0.000 0.000 0.000 60 N CA 0.000 52.784 53.050 -0.443 0.000 0.000 60 N CB 0.000 37.977 38.487 -0.851 0.000 0.000 60 N HN 0.000 nan 8.380 nan 0.000 0.000