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_B 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 0.000 176.307 176.300 0.012 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 6 Q N 2.954 122.775 119.800 0.034 0.000 2.274 6 Q HA 0.239 4.574 4.340 -0.007 0.000 0.256 6 Q C -1.002 175.001 176.000 0.005 0.000 0.927 6 Q CA -0.195 55.657 55.803 0.081 0.000 0.939 6 Q CB 1.739 30.595 28.738 0.196 0.000 1.201 6 Q HN 0.530 nan 8.270 nan 0.000 0.426 7 T N 4.234 118.805 114.554 0.028 0.000 2.767 7 T HA 0.316 4.662 4.350 -0.007 0.000 0.288 7 T C -0.806 173.985 174.700 0.153 0.000 0.963 7 T CA -0.404 61.682 62.100 -0.023 0.000 1.019 7 T CB 0.088 68.951 68.868 -0.007 0.000 0.923 7 T HN 0.407 nan 8.240 nan 0.000 0.468 8 Y N 3.143 123.476 120.300 0.054 0.000 2.336 8 Y HA 0.311 4.857 4.550 -0.007 0.000 0.331 8 Y C 1.654 177.579 175.900 0.043 0.000 1.211 8 Y CA -1.291 56.837 58.100 0.046 0.000 1.346 8 Y CB 0.133 38.619 38.460 0.043 0.000 1.271 8 Y HN 0.742 nan 8.280 nan 0.000 0.538 9 T N -0.720 113.960 114.554 0.211 0.000 2.813 9 T HA 0.171 4.517 4.350 -0.007 0.000 0.297 9 T C 1.412 176.191 174.700 0.132 0.000 1.036 9 T CA -0.593 61.595 62.100 0.146 0.000 1.044 9 T CB 0.820 69.770 68.868 0.137 0.000 0.993 9 T HN 0.778 nan 8.240 nan 0.000 0.535 10 R N 0.065 120.635 120.500 0.117 0.000 2.091 10 R HA -0.174 4.161 4.340 -0.007 0.000 0.238 10 R C 2.037 178.401 176.300 0.107 0.000 1.136 10 R CA 1.655 57.816 56.100 0.101 0.000 0.959 10 R CB -0.647 29.708 30.300 0.093 0.000 0.856 10 R HN 0.845 nan 8.270 nan 0.000 0.437 11 Y N 1.309 121.614 120.300 0.008 0.000 2.133 11 Y HA -0.195 4.353 4.550 -0.003 0.000 0.287 11 Y C 2.235 178.112 175.900 -0.039 0.000 1.134 11 Y CA 1.921 60.014 58.100 -0.012 0.000 1.133 11 Y CB -0.323 38.128 38.460 -0.015 0.000 0.987 11 Y HN 0.145 nan 8.280 nan 0.000 0.502 12 Q N -0.773 118.973 119.800 -0.090 0.000 2.112 12 Q HA -0.200 4.135 4.340 -0.007 0.000 0.206 12 Q C 2.073 177.897 176.000 -0.293 0.000 0.987 12 Q CA 2.449 58.105 55.803 -0.245 0.000 0.858 12 Q CB -0.369 28.275 28.738 -0.157 0.000 0.905 12 Q HN 0.455 nan 8.270 nan 0.000 0.420 13 T N 1.181 115.664 114.554 -0.118 0.000 2.867 13 T HA -0.110 4.235 4.350 -0.007 0.000 0.268 13 T C 1.742 176.369 174.700 -0.122 0.000 1.057 13 T CA 0.770 62.829 62.100 -0.068 0.000 1.136 13 T CB -0.113 68.812 68.868 0.095 0.000 0.874 13 T HN 0.147 nan 8.240 nan 0.000 0.466 14 L N 0.827 121.967 121.223 -0.138 0.000 2.072 14 L HA 0.026 4.362 4.340 -0.007 0.000 0.205 14 L C 2.506 179.267 176.870 -0.183 0.000 1.079 14 L CA 1.433 56.204 54.840 -0.116 0.000 0.752 14 L CB -0.226 41.788 42.059 -0.076 0.000 0.906 14 L HN -0.005 nan 8.230 nan 0.000 0.436 15 E N -0.127 119.869 120.200 -0.340 0.000 2.077 15 E HA -0.196 4.150 4.350 -0.007 0.000 0.193 15 E C 2.292 178.743 176.600 -0.248 0.000 0.989 15 E CA 1.352 57.559 56.400 -0.321 0.000 0.800 15 E CB -0.339 29.067 29.700 -0.488 0.000 0.746 15 E HN 0.512 nan 8.360 nan 0.000 0.452 16 L N 1.082 122.056 121.223 -0.416 0.000 2.046 16 L HA -0.168 4.167 4.340 -0.007 0.000 0.208 16 L C 2.419 179.067 176.870 -0.371 0.000 1.077 16 L CA 1.058 55.503 54.840 -0.659 0.000 0.747 16 L CB -0.281 40.813 42.059 -1.608 0.000 0.896 16 L HN 0.023 nan 8.230 nan 0.000 0.432 17 E N 0.149 120.264 120.200 -0.143 0.000 2.106 17 E HA -0.241 4.104 4.350 -0.007 0.000 0.192 17 E C 2.057 178.778 176.600 0.203 0.000 0.984 17 E CA 0.907 57.395 56.400 0.148 0.000 0.806 17 E CB -0.092 29.689 29.700 0.136 0.000 0.750 17 E HN 0.402 nan 8.360 nan 0.000 0.458 18 K N 1.096 121.567 120.400 0.119 0.000 2.057 18 K HA -0.224 4.091 4.320 -0.007 0.000 0.207 18 K C 2.069 178.890 176.600 0.369 0.000 1.049 18 K CA 1.621 58.023 56.287 0.192 0.000 0.931 18 K CB 0.043 32.608 32.500 0.108 0.000 0.714 18 K HN -0.124 nan 8.250 nan 0.000 0.440 19 E N 0.287 120.663 120.200 0.295 0.000 2.072 19 E HA -0.173 4.173 4.350 -0.007 0.000 0.191 19 E C 1.700 178.590 176.600 0.483 0.000 0.985 19 E CA 1.164 57.794 56.400 0.383 0.000 0.801 19 E CB -0.445 29.446 29.700 0.318 0.000 0.750 19 E HN 0.360 nan 8.360 nan 0.000 0.452 20 F N 0.324 120.444 119.950 0.284 0.000 2.250 20 F HA -0.177 4.345 4.527 -0.008 0.000 0.301 20 F C 2.195 178.059 175.800 0.107 0.000 1.077 20 F CA 2.046 60.172 58.000 0.209 0.000 1.348 20 F CB -0.378 38.667 39.000 0.075 0.000 1.040 20 F HN 0.255 nan 8.300 nan 0.000 0.509 21 H N -1.271 117.868 119.070 0.114 0.000 2.421 21 H HA -0.153 4.399 4.556 -0.007 0.000 0.298 21 H C 1.617 176.709 175.328 -0.393 0.000 1.087 21 H CA 2.521 58.455 56.048 -0.190 0.000 1.330 21 H CB -0.219 29.358 29.762 -0.309 0.000 1.388 21 H HN 0.315 nan 8.280 nan 0.000 0.526 22 F N -0.967 119.037 119.950 0.090 0.000 2.437 22 F HA 0.213 4.736 4.527 -0.007 0.000 0.288 22 F C 0.255 176.022 175.800 -0.055 0.000 1.085 22 F CA -0.097 57.918 58.000 0.024 0.000 1.430 22 F CB 0.364 39.412 39.000 0.079 0.000 1.120 22 F HN -0.009 nan 8.300 nan 0.000 0.556 23 N N 0.189 118.967 118.700 0.131 0.000 2.410 23 N HA 0.277 5.013 4.740 -0.007 0.000 0.287 23 N C 0.230 175.715 175.510 -0.040 0.000 1.044 23 N CA -0.364 52.709 53.050 0.038 0.000 0.881 23 N CB 1.818 40.357 38.487 0.087 0.000 1.405 23 N HN 0.063 nan 8.380 nan 0.000 0.490 24 R N 0.947 121.300 120.500 -0.245 0.000 2.246 24 R HA 0.136 4.472 4.340 -0.007 0.000 0.199 24 R C -0.308 175.823 176.300 -0.282 0.000 0.984 24 R CA 0.661 56.468 56.100 -0.489 0.000 1.015 24 R CB 0.262 30.049 30.300 -0.856 0.000 0.930 24 R HN 0.477 nan 8.270 nan 0.000 0.475 25 Y N 0.185 120.481 120.300 -0.007 0.000 2.462 25 Y HA 0.429 4.975 4.550 -0.007 0.000 0.346 25 Y C -0.023 175.795 175.900 -0.136 0.000 0.976 25 Y CA -0.847 57.232 58.100 -0.034 0.000 1.044 25 Y CB 1.744 40.180 38.460 -0.040 0.000 1.230 25 Y HN -0.247 nan 8.280 nan 0.000 0.455 26 L N 2.169 123.336 121.223 -0.093 0.000 2.334 26 L HA 0.667 5.003 4.340 -0.007 0.000 0.270 26 L C 0.072 176.892 176.870 -0.084 0.000 1.018 26 L CA -1.034 53.696 54.840 -0.183 0.000 0.811 26 L CB 2.133 43.944 42.059 -0.414 0.000 1.271 26 L HN 0.692 nan 8.230 nan 0.000 0.443 27 T N -2.744 111.760 114.554 -0.084 0.000 2.928 27 T HA 0.269 4.614 4.350 -0.007 0.000 0.284 27 T C 0.859 175.514 174.700 -0.074 0.000 1.008 27 T CA -0.744 61.320 62.100 -0.060 0.000 1.057 27 T CB 1.835 70.671 68.868 -0.053 0.000 1.018 27 T HN 0.614 nan 8.240 nan 0.000 0.493 28 R N 0.331 120.796 120.500 -0.058 0.000 2.159 28 R HA -0.118 4.218 4.340 -0.007 0.000 0.237 28 R C 2.488 178.741 176.300 -0.078 0.000 1.131 28 R CA 1.322 57.385 56.100 -0.062 0.000 0.982 28 R CB -0.168 30.105 30.300 -0.045 0.000 0.868 28 R HN 0.802 nan 8.270 nan 0.000 0.453 29 R N 0.064 120.522 120.500 -0.071 0.000 2.075 29 R HA -0.157 4.178 4.340 -0.007 0.000 0.232 29 R C 2.218 178.464 176.300 -0.091 0.000 1.126 29 R CA 1.710 57.765 56.100 -0.076 0.000 0.963 29 R CB -0.146 30.119 30.300 -0.058 0.000 0.858 29 R HN -0.004 nan 8.270 nan 0.000 0.435 30 R N 0.464 120.909 120.500 -0.091 0.000 2.119 30 R HA 0.010 4.346 4.340 -0.007 0.000 0.222 30 R C 2.219 178.446 176.300 -0.122 0.000 1.088 30 R CA 1.336 57.376 56.100 -0.099 0.000 0.984 30 R CB -0.264 29.979 30.300 -0.096 0.000 0.884 30 R HN 0.176 nan 8.270 nan 0.000 0.447 31 R N 0.005 120.423 120.500 -0.137 0.000 2.096 31 R HA -0.052 4.284 4.340 -0.007 0.000 0.235 31 R C 1.911 178.131 176.300 -0.133 0.000 1.127 31 R CA 1.731 57.748 56.100 -0.139 0.000 0.968 31 R CB -0.257 29.969 30.300 -0.123 0.000 0.861 31 R HN 0.284 nan 8.270 nan 0.000 0.440 32 I N 0.541 121.010 120.570 -0.168 0.000 2.252 32 I HA -0.234 3.931 4.170 -0.007 0.000 0.245 32 I C 1.998 177.910 176.117 -0.341 0.000 1.102 32 I CA 1.377 62.502 61.300 -0.293 0.000 1.385 32 I CB -0.264 37.550 38.000 -0.310 0.000 1.064 32 I HN 0.281 nan 8.210 nan 0.000 0.414 33 E N 1.052 121.134 120.200 -0.196 0.000 2.051 33 E HA -0.211 4.134 4.350 -0.007 0.000 0.192 33 E C 2.309 178.875 176.600 -0.056 0.000 0.991 33 E CA 1.379 57.713 56.400 -0.109 0.000 0.799 33 E CB -0.102 29.554 29.700 -0.073 0.000 0.748 33 E HN 0.477 nan 8.360 nan 0.000 0.449 34 I N 1.163 121.692 120.570 -0.069 0.000 2.179 34 I HA -0.276 3.889 4.170 -0.007 0.000 0.242 34 I C 2.607 178.705 176.117 -0.030 0.000 1.088 34 I CA 0.956 62.227 61.300 -0.049 0.000 1.357 34 I CB -0.393 37.575 38.000 -0.054 0.000 1.051 34 I HN 0.089 nan 8.210 nan 0.000 0.409 35 A N 0.308 123.110 122.820 -0.030 0.000 1.883 35 A HA -0.261 4.054 4.320 -0.007 0.000 0.217 35 A C 2.126 179.797 177.584 0.144 0.000 1.186 35 A CA 1.842 53.896 52.037 0.028 0.000 0.624 35 A CB -0.909 18.109 19.000 0.029 0.000 0.822 35 A HN 0.403 nan 8.150 nan 0.000 0.444 36 H N -0.357 118.696 119.070 -0.027 0.000 2.389 36 H HA 0.107 4.659 4.556 -0.007 0.000 0.299 36 H C 2.399 177.719 175.328 -0.013 0.000 1.081 36 H CA 0.996 57.032 56.048 -0.018 0.000 1.345 36 H CB -0.541 29.212 29.762 -0.015 0.000 1.393 36 H HN 0.505 nan 8.280 nan 0.000 0.520 37 A N 0.251 123.137 122.820 0.110 0.000 1.929 37 A HA 0.010 4.325 4.320 -0.007 0.000 0.216 37 A C 2.156 179.780 177.584 0.066 0.000 1.176 37 A CA 0.913 52.992 52.037 0.070 0.000 0.628 37 A CB -0.348 18.678 19.000 0.043 0.000 0.816 37 A HN 0.341 nan 8.150 nan 0.000 0.444 38 L N -1.211 120.026 121.223 0.023 0.000 2.616 38 L HA 0.137 4.473 4.340 -0.007 0.000 0.229 38 L C 0.394 177.256 176.870 -0.012 0.000 1.110 38 L CA 0.329 55.169 54.840 -0.000 0.000 0.884 38 L CB 0.105 42.094 42.059 -0.117 0.000 1.115 38 L HN 0.262 nan 8.230 nan 0.000 0.481 39 S N 1.019 116.719 115.700 -0.000 0.000 3.858 39 S HA -0.106 4.359 4.470 -0.007 0.000 0.356 39 S C -0.152 174.430 174.600 -0.031 0.000 1.013 39 S CA 0.429 58.624 58.200 -0.008 0.000 1.083 39 S CB -1.557 61.639 63.200 -0.005 0.000 0.883 39 S HN 0.276 nan 8.310 nan 0.000 0.475 40 L N 0.580 121.778 121.223 -0.041 0.000 2.333 40 L HA 0.662 4.998 4.340 -0.007 0.000 0.263 40 L C 0.939 177.810 176.870 0.001 0.000 1.014 40 L CA -0.854 53.947 54.840 -0.065 0.000 0.820 40 L CB 1.908 43.856 42.059 -0.184 0.000 1.352 40 L HN 0.370 nan 8.230 nan 0.000 0.421 41 T N -3.472 111.096 114.554 0.023 0.000 2.849 41 T HA 0.170 4.516 4.350 -0.007 0.000 0.284 41 T C 0.793 175.521 174.700 0.047 0.000 1.004 41 T CA -0.550 61.580 62.100 0.049 0.000 1.021 41 T CB 1.199 70.101 68.868 0.057 0.000 1.013 41 T HN 0.658 nan 8.240 nan 0.000 0.527 42 E N 0.034 120.261 120.200 0.045 0.000 2.160 42 E HA -0.184 4.161 4.350 -0.007 0.000 0.195 42 E C 2.301 178.935 176.600 0.058 0.000 0.991 42 E CA 0.852 57.270 56.400 0.031 0.000 0.810 42 E CB -0.063 29.645 29.700 0.013 0.000 0.742 42 E HN 0.641 nan 8.360 nan 0.000 0.466 43 R N 1.013 121.554 120.500 0.068 0.000 2.073 43 R HA -0.173 4.163 4.340 -0.007 0.000 0.234 43 R C 2.202 178.579 176.300 0.127 0.000 1.134 43 R CA 1.515 57.667 56.100 0.087 0.000 0.952 43 R CB 0.023 30.369 30.300 0.076 0.000 0.850 43 R HN 0.189 nan 8.270 nan 0.000 0.433 44 Q N -0.061 119.818 119.800 0.133 0.000 2.170 44 Q HA -0.144 4.192 4.340 -0.007 0.000 0.203 44 Q C 2.057 178.204 176.000 0.244 0.000 0.976 44 Q CA 1.123 57.043 55.803 0.196 0.000 0.858 44 Q CB 0.061 28.894 28.738 0.158 0.000 0.907 44 Q HN 0.387 nan 8.270 nan 0.000 0.433 45 I N 1.008 121.685 120.570 0.178 0.000 2.233 45 I HA -0.235 3.930 4.170 -0.007 0.000 0.243 45 I C 2.360 178.699 176.117 0.370 0.000 1.093 45 I CA 1.364 62.812 61.300 0.246 0.000 1.380 45 I CB -1.030 37.037 38.000 0.112 0.000 1.067 45 I HN 0.218 nan 8.210 nan 0.000 0.413 46 K N 1.567 122.101 120.400 0.224 0.000 2.063 46 K HA -0.166 4.150 4.320 -0.007 0.000 0.208 46 K C 2.126 178.885 176.600 0.264 0.000 1.048 46 K CA 1.528 57.940 56.287 0.208 0.000 0.928 46 K CB -0.125 32.447 32.500 0.121 0.000 0.713 46 K HN 0.230 nan 8.250 nan 0.000 0.442 47 I N -0.416 120.301 120.570 0.244 0.000 2.286 47 I HA -0.207 3.958 4.170 -0.007 0.000 0.245 47 I C 2.202 178.456 176.117 0.227 0.000 1.104 47 I CA 0.996 62.417 61.300 0.202 0.000 1.397 47 I CB -0.310 37.791 38.000 0.169 0.000 1.072 47 I HN 0.384 nan 8.210 nan 0.000 0.417 48 W N 1.364 122.760 121.300 0.159 0.000 2.338 48 W HA -0.258 4.399 4.660 -0.005 0.000 0.304 48 W C 2.119 178.622 176.519 -0.027 0.000 1.212 48 W CA 1.568 58.967 57.345 0.088 0.000 1.264 48 W CB -0.315 29.222 29.460 0.130 0.000 1.142 48 W HN -0.023 nan 8.180 nan 0.000 0.512 49 F N 0.162 120.322 119.950 0.349 0.000 2.293 49 F HA -0.191 4.331 4.527 -0.008 0.000 0.300 49 F C 2.593 178.391 175.800 -0.004 0.000 1.086 49 F CA 1.536 59.668 58.000 0.219 0.000 1.375 49 F CB -0.710 38.450 39.000 0.268 0.000 1.045 49 F HN -0.089 nan 8.300 nan 0.000 0.516 50 Q N 0.340 120.230 119.800 0.150 0.000 2.096 50 Q HA -0.099 4.237 4.340 -0.007 0.000 0.197 50 Q C 1.934 177.899 176.000 -0.058 0.000 0.964 50 Q CA 1.181 57.024 55.803 0.066 0.000 0.838 50 Q CB -0.453 28.343 28.738 0.097 0.000 0.906 50 Q HN 0.271 nan 8.270 nan 0.000 0.444 51 N N 0.415 119.026 118.700 -0.150 0.000 2.188 51 N HA -0.131 4.605 4.740 -0.007 0.000 0.184 51 N C 1.736 177.013 175.510 -0.388 0.000 1.018 51 N CA 0.889 53.795 53.050 -0.239 0.000 0.858 51 N CB -0.184 38.135 38.487 -0.281 0.000 0.989 51 N HN 0.066 nan 8.380 nan 0.000 0.426 52 R N 1.477 121.577 120.500 -0.667 0.000 2.096 52 R HA 0.106 4.442 4.340 -0.007 0.000 0.235 52 R C 2.025 178.033 176.300 -0.487 0.000 1.127 52 R CA 1.193 56.739 56.100 -0.922 0.000 0.968 52 R CB -0.168 29.100 30.300 -1.718 0.000 0.861 52 R HN 0.128 nan 8.270 nan 0.000 0.440 53 R N -0.947 119.436 120.500 -0.195 0.000 2.115 53 R HA -0.035 4.300 4.340 -0.007 0.000 0.230 53 R C 1.908 178.283 176.300 0.125 0.000 1.111 53 R CA 1.382 57.525 56.100 0.071 0.000 0.976 53 R CB -0.093 30.226 30.300 0.032 0.000 0.870 53 R HN 0.227 nan 8.270 nan 0.000 0.445 54 M N 0.352 119.959 119.600 0.011 0.000 2.156 54 M HA -0.126 4.349 4.480 -0.007 0.000 0.264 54 M C 2.070 178.379 176.300 0.015 0.000 1.067 54 M CA 1.457 56.771 55.300 0.024 0.000 1.131 54 M CB -0.663 31.923 32.600 -0.023 0.000 1.368 54 M HN -0.014 nan 8.290 nan 0.000 0.416 55 K N -1.078 119.288 120.400 -0.057 0.000 2.209 55 K HA -0.233 4.083 4.320 -0.007 0.000 0.204 55 K C 2.000 178.614 176.600 0.024 0.000 1.048 55 K CA 1.307 57.552 56.287 -0.070 0.000 0.940 55 K CB -0.205 32.189 32.500 -0.177 0.000 0.729 55 K HN 0.371 nan 8.250 nan 0.000 0.451 56 W N 2.239 123.480 121.300 -0.098 0.000 2.476 56 W HA -0.089 4.567 4.660 -0.007 0.000 0.281 56 W C 1.795 178.315 176.519 0.002 0.000 1.230 56 W CA 1.643 58.980 57.345 -0.015 0.000 1.287 56 W CB 0.210 29.731 29.460 0.101 0.000 1.108 56 W HN 0.065 nan 8.180 nan 0.000 0.567 57 K N 0.064 120.526 120.400 0.104 0.000 2.296 57 K HA -0.021 4.295 4.320 -0.007 0.000 0.200 57 K C 1.707 178.223 176.600 -0.140 0.000 1.048 57 K CA 1.032 57.277 56.287 -0.070 0.000 0.966 57 K CB -0.322 32.243 32.500 0.108 0.000 0.754 57 K HN -0.007 nan 8.250 nan 0.000 0.466 58 K N 0.989 121.332 120.400 -0.094 0.000 2.228 58 K HA -0.044 4.272 4.320 -0.007 0.000 0.202 58 K C 0.970 177.485 176.600 -0.141 0.000 1.051 58 K CA 1.088 57.317 56.287 -0.096 0.000 0.960 58 K CB 0.213 32.673 32.500 -0.067 0.000 0.743 58 K HN 0.380 nan 8.250 nan 0.000 0.458 59 E N 0.844 120.925 120.200 -0.199 0.000 2.463 59 E HA 0.069 4.414 4.350 -0.007 0.000 0.193 59 E C -0.433 175.961 176.600 -0.344 0.000 1.041 59 E CA -0.312 55.956 56.400 -0.220 0.000 0.879 59 E CB 0.064 29.662 29.700 -0.171 0.000 0.997 59 E HN 0.253 nan 8.360 nan 0.000 0.478 60 N N 0.000 118.441 118.700 -0.432 0.000 0.000 60 N HA 0.000 4.736 4.740 -0.007 0.000 0.000 60 N CA 0.000 52.743 53.050 -0.512 0.000 0.000 60 N CB 0.000 38.319 38.487 -0.279 0.000 0.000 60 N HN 0.000 nan 8.380 nan 0.000 0.000