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 2hot_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTAFSSEQLA RLKREFNENR YLTERRRQQL SSELGLNEAQ VKGWFKNMRA DATA SEQUENCE KIKKST 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 0.000 176.236 176.300 -0.106 0.000 0.893 5 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 5 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 6 T N 1.205 115.652 114.554 -0.178 0.000 2.875 6 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 6 T C 0.172 174.625 174.700 -0.411 0.000 0.995 6 T CA -0.550 61.391 62.100 -0.266 0.000 1.060 6 T CB 1.813 70.498 68.868 -0.304 0.000 0.967 6 T HN 0.627 nan 8.240 nan 0.000 0.476 7 A N 3.130 125.767 122.820 -0.304 0.000 2.260 7 A HA 0.669 4.989 4.320 -0.000 0.000 0.314 7 A C -0.368 177.073 177.584 -0.239 0.000 1.257 7 A CA -0.900 50.984 52.037 -0.256 0.000 0.871 7 A CB -0.137 18.806 19.000 -0.095 0.000 1.166 7 A HN 0.753 nan 8.150 nan 0.000 0.522 8 F N 2.156 122.119 119.950 0.022 0.000 2.443 8 F HA 0.326 4.853 4.527 -0.000 0.000 0.353 8 F C 1.552 177.342 175.800 -0.015 0.000 1.101 8 F CA 0.239 58.234 58.000 -0.009 0.000 1.226 8 F CB 0.846 39.822 39.000 -0.039 0.000 1.140 8 F HN 0.647 nan 8.300 nan 0.000 0.557 9 S N 0.601 116.391 115.700 0.151 0.000 2.589 9 S HA 0.052 4.522 4.470 -0.000 0.000 0.265 9 S C 1.282 175.918 174.600 0.060 0.000 1.342 9 S CA -0.242 58.004 58.200 0.077 0.000 1.005 9 S CB 0.972 64.199 63.200 0.045 0.000 0.909 9 S HN 0.771 nan 8.310 nan 0.000 0.555 10 S N -0.258 115.463 115.700 0.034 0.000 2.419 10 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 10 S C 1.681 176.273 174.600 -0.013 0.000 1.016 10 S CA 0.994 59.203 58.200 0.014 0.000 0.974 10 S CB -0.821 62.387 63.200 0.013 0.000 0.786 10 S HN 0.793 nan 8.310 nan 0.000 0.492 11 E N 1.029 121.222 120.200 -0.012 0.000 2.106 11 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 11 E C 2.182 178.746 176.600 -0.059 0.000 0.984 11 E CA 1.411 57.794 56.400 -0.028 0.000 0.806 11 E CB -0.616 29.075 29.700 -0.015 0.000 0.750 11 E HN 0.889 nan 8.360 nan 0.000 0.458 12 Q N -0.605 119.159 119.800 -0.060 0.000 2.049 12 Q HA 0.054 4.394 4.340 -0.000 0.000 0.198 12 Q C 2.575 178.405 176.000 -0.285 0.000 0.971 12 Q CA 1.530 57.255 55.803 -0.131 0.000 0.833 12 Q CB -0.168 28.544 28.738 -0.044 0.000 0.896 12 Q HN 0.378 nan 8.270 nan 0.000 0.434 13 L N 0.248 121.332 121.223 -0.233 0.000 2.012 13 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 13 L C 2.509 179.231 176.870 -0.246 0.000 1.073 13 L CA 1.156 55.817 54.840 -0.299 0.000 0.748 13 L CB -0.633 41.383 42.059 -0.073 0.000 0.891 13 L HN 0.247 nan 8.230 nan 0.000 0.431 14 A N 0.071 122.810 122.820 -0.135 0.000 1.883 14 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 14 A C 2.348 179.862 177.584 -0.116 0.000 1.186 14 A CA 2.179 54.160 52.037 -0.092 0.000 0.624 14 A CB -0.522 18.446 19.000 -0.052 0.000 0.822 14 A HN 0.322 nan 8.150 nan 0.000 0.444 15 R N -0.110 120.303 120.500 -0.145 0.000 2.090 15 R HA 0.087 4.426 4.340 -0.000 0.000 0.228 15 R C 1.858 178.053 176.300 -0.176 0.000 1.110 15 R CA 1.414 57.439 56.100 -0.125 0.000 0.973 15 R CB -0.862 29.373 30.300 -0.108 0.000 0.869 15 R HN 0.505 nan 8.270 nan 0.000 0.440 16 L N 0.242 121.237 121.223 -0.379 0.000 2.046 16 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 16 L C 2.340 178.934 176.870 -0.460 0.000 1.077 16 L CA 1.719 56.181 54.840 -0.630 0.000 0.747 16 L CB -0.363 40.781 42.059 -1.525 0.000 0.896 16 L HN 0.167 nan 8.230 nan 0.000 0.432 17 K N -0.216 120.002 120.400 -0.303 0.000 2.026 17 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 17 K C 2.227 178.875 176.600 0.080 0.000 1.048 17 K CA 1.390 57.693 56.287 0.026 0.000 0.929 17 K CB -0.168 32.354 32.500 0.036 0.000 0.713 17 K HN 0.238 nan 8.250 nan 0.000 0.439 18 R N 0.886 121.398 120.500 0.020 0.000 2.096 18 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 18 R C 2.236 178.581 176.300 0.076 0.000 1.139 18 R CA 1.370 57.495 56.100 0.041 0.000 0.952 18 R CB -0.312 29.996 30.300 0.013 0.000 0.854 18 R HN 0.242 nan 8.270 nan 0.000 0.436 19 E N 0.411 120.665 120.200 0.089 0.000 2.058 19 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 19 E C 1.816 178.573 176.600 0.262 0.000 0.997 19 E CA 1.047 57.556 56.400 0.183 0.000 0.801 19 E CB -0.372 29.488 29.700 0.266 0.000 0.746 19 E HN 0.251 nan 8.360 nan 0.000 0.450 20 F N 2.871 122.844 119.950 0.039 0.000 2.126 20 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 20 F C 2.162 177.975 175.800 0.022 0.000 1.096 20 F CA 1.757 59.725 58.000 -0.053 0.000 1.255 20 F CB -0.284 38.596 39.000 -0.201 0.000 0.997 20 F HN 0.030 nan 8.300 nan 0.000 0.479 21 N N 0.225 119.013 118.700 0.147 0.000 2.104 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 21 N C 1.804 177.306 175.510 -0.014 0.000 1.024 21 N CA 1.929 55.018 53.050 0.064 0.000 0.853 21 N CB -0.124 38.419 38.487 0.094 0.000 1.008 21 N HN 0.367 nan 8.380 nan 0.000 0.424 22 E N -0.337 119.872 120.200 0.014 0.000 2.072 22 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 22 E C 0.434 177.029 176.600 -0.008 0.000 0.982 22 E CA 0.530 56.937 56.400 0.011 0.000 0.803 22 E CB -0.198 29.522 29.700 0.034 0.000 0.755 22 E HN 0.468 nan 8.360 nan 0.000 0.453 23 N N -0.687 118.008 118.700 -0.008 0.000 2.572 23 N HA 0.076 4.816 4.740 -0.000 0.000 0.287 23 N C 0.159 175.643 175.510 -0.043 0.000 1.136 23 N CA -0.345 52.698 53.050 -0.011 0.000 0.900 23 N CB 1.156 39.671 38.487 0.048 0.000 1.484 23 N HN 0.143 nan 8.380 nan 0.000 0.526 24 R N 1.706 122.028 120.500 -0.297 0.000 2.307 24 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 24 R C -0.564 175.562 176.300 -0.289 0.000 1.000 24 R CA 0.659 56.364 56.100 -0.658 0.000 1.023 24 R CB -0.131 29.510 30.300 -1.098 0.000 0.908 24 R HN 0.360 nan 8.270 nan 0.000 0.473 25 Y N 1.039 121.381 120.300 0.069 0.000 2.364 25 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 25 Y C -0.063 175.811 175.900 -0.044 0.000 0.975 25 Y CA -1.148 56.988 58.100 0.059 0.000 1.089 25 Y CB 1.844 40.315 38.460 0.019 0.000 1.192 25 Y HN -0.178 nan 8.280 nan 0.000 0.454 26 L N 3.375 124.579 121.223 -0.031 0.000 2.371 26 L HA 0.411 4.751 4.340 -0.000 0.000 0.272 26 L C 0.687 177.528 176.870 -0.049 0.000 1.124 26 L CA -0.637 54.106 54.840 -0.161 0.000 0.816 26 L CB 0.945 42.801 42.059 -0.338 0.000 1.129 26 L HN 0.728 nan 8.230 nan 0.000 0.448 27 T N -2.346 112.178 114.554 -0.050 0.000 2.816 27 T HA 0.092 4.442 4.350 -0.000 0.000 0.282 27 T C 0.896 175.569 174.700 -0.046 0.000 0.993 27 T CA -0.579 61.501 62.100 -0.033 0.000 0.994 27 T CB 1.385 70.239 68.868 -0.024 0.000 1.025 27 T HN 0.750 nan 8.240 nan 0.000 0.529 28 E N 0.159 120.342 120.200 -0.030 0.000 2.023 28 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 28 E C 2.537 179.119 176.600 -0.030 0.000 1.003 28 E CA 1.230 57.614 56.400 -0.027 0.000 0.809 28 E CB -0.131 29.559 29.700 -0.015 0.000 0.755 28 E HN 0.486 nan 8.360 nan 0.000 0.449 29 R N 0.431 120.916 120.500 -0.025 0.000 2.133 29 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 29 R C 2.478 178.759 176.300 -0.031 0.000 1.137 29 R CA 2.382 58.468 56.100 -0.023 0.000 0.947 29 R CB -0.968 29.322 30.300 -0.018 0.000 0.865 29 R HN 0.421 nan 8.270 nan 0.000 0.437 30 R N -0.582 119.892 120.500 -0.044 0.000 2.090 30 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 30 R C 2.756 179.006 176.300 -0.083 0.000 1.110 30 R CA 1.756 57.822 56.100 -0.057 0.000 0.973 30 R CB -0.419 29.841 30.300 -0.066 0.000 0.869 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 R N 0.563 121.000 120.500 -0.106 0.000 2.083 31 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 31 R C 2.095 178.363 176.300 -0.053 0.000 1.137 31 R CA 2.195 58.230 56.100 -0.108 0.000 0.951 31 R CB -0.156 30.088 30.300 -0.094 0.000 0.851 31 R HN 0.381 nan 8.270 nan 0.000 0.434 32 Q N -0.087 119.691 119.800 -0.036 0.000 2.061 32 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 32 Q C 2.326 178.316 176.000 -0.016 0.000 0.984 32 Q CA 1.951 57.743 55.803 -0.018 0.000 0.846 32 Q CB -0.089 28.641 28.738 -0.014 0.000 0.902 32 Q HN 0.535 nan 8.270 nan 0.000 0.421 33 Q N 0.384 120.171 119.800 -0.021 0.000 2.020 33 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 33 Q C 2.275 178.265 176.000 -0.015 0.000 0.982 33 Q CA 1.047 56.840 55.803 -0.016 0.000 0.838 33 Q CB -0.130 28.598 28.738 -0.017 0.000 0.899 33 Q HN 0.376 nan 8.270 nan 0.000 0.423 34 L N 0.383 121.592 121.223 -0.023 0.000 2.013 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 34 L C 2.736 179.598 176.870 -0.013 0.000 1.073 34 L CA 1.461 56.289 54.840 -0.020 0.000 0.753 34 L CB -0.695 41.349 42.059 -0.026 0.000 0.890 34 L HN 0.305 nan 8.230 nan 0.000 0.432 35 S N -1.064 114.631 115.700 -0.008 0.000 2.359 35 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 35 S C 2.275 176.881 174.600 0.009 0.000 1.035 35 S CA 1.999 60.204 58.200 0.010 0.000 1.018 35 S CB -0.254 62.955 63.200 0.015 0.000 0.876 35 S HN 0.431 nan 8.310 nan 0.000 0.448 36 S N 0.674 116.376 115.700 0.003 0.000 2.356 36 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 36 S C 1.832 176.432 174.600 0.001 0.000 1.032 36 S CA 1.633 59.835 58.200 0.003 0.000 1.005 36 S CB -0.652 62.548 63.200 -0.000 0.000 0.867 36 S HN 0.742 nan 8.310 nan 0.000 0.449 37 E N 0.244 120.442 120.200 -0.004 0.000 2.204 37 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 37 E C 1.659 178.255 176.600 -0.007 0.000 0.989 37 E CA 0.941 57.337 56.400 -0.006 0.000 0.824 37 E CB -0.064 29.630 29.700 -0.010 0.000 0.756 37 E HN 0.486 nan 8.360 nan 0.000 0.477 38 L N -0.785 120.434 121.223 -0.007 0.000 2.607 38 L HA 0.238 4.578 4.340 -0.000 0.000 0.228 38 L C 0.973 177.851 176.870 0.015 0.000 1.123 38 L CA 0.078 54.914 54.840 -0.007 0.000 0.890 38 L CB 0.283 42.324 42.059 -0.030 0.000 1.103 38 L HN 0.195 nan 8.230 nan 0.000 0.468 39 G N 1.589 110.400 108.800 0.018 0.000 2.298 39 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 39 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 39 G C -0.295 174.633 174.900 0.046 0.000 1.075 39 G CA 0.154 45.270 45.100 0.026 0.000 0.960 39 G HN 0.237 nan 8.290 nan 0.000 0.502 40 L N -0.755 120.500 121.223 0.054 0.000 2.309 40 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 40 L C 0.067 176.979 176.870 0.070 0.000 1.021 40 L CA -1.464 53.428 54.840 0.086 0.000 0.823 40 L CB 1.503 43.642 42.059 0.133 0.000 1.366 40 L HN 0.039 nan 8.230 nan 0.000 0.423 41 N N 0.623 119.373 118.700 0.082 0.000 2.530 41 N HA 0.102 4.842 4.740 -0.000 0.000 0.277 41 N C 0.475 176.030 175.510 0.075 0.000 1.168 41 N CA -0.235 52.855 53.050 0.066 0.000 0.979 41 N CB 1.411 39.934 38.487 0.060 0.000 1.141 41 N HN 0.603 nan 8.380 nan 0.000 0.459 42 E N 1.050 121.282 120.200 0.052 0.000 2.160 42 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 42 E C 1.430 178.071 176.600 0.069 0.000 0.991 42 E CA 1.348 57.775 56.400 0.045 0.000 0.810 42 E CB 0.018 29.732 29.700 0.024 0.000 0.742 42 E HN 0.673 nan 8.360 nan 0.000 0.466 43 A N 1.004 123.871 122.820 0.078 0.000 1.969 43 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 43 A C 1.990 179.662 177.584 0.147 0.000 1.169 43 A CA 1.220 53.314 52.037 0.095 0.000 0.635 43 A CB -0.253 18.793 19.000 0.077 0.000 0.810 43 A HN 0.191 nan 8.150 nan 0.000 0.445 44 Q N -0.558 119.349 119.800 0.179 0.000 2.123 44 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 44 Q C 2.081 178.276 176.000 0.325 0.000 0.966 44 Q CA 1.432 57.414 55.803 0.297 0.000 0.845 44 Q CB -0.288 28.661 28.738 0.352 0.000 0.907 44 Q HN 0.485 nan 8.270 nan 0.000 0.439 45 V N 1.558 121.601 119.914 0.216 0.000 2.307 45 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 45 V C 2.296 178.562 176.094 0.287 0.000 1.045 45 V CA 1.992 64.416 62.300 0.206 0.000 1.024 45 V CB -0.537 31.330 31.823 0.074 0.000 0.651 45 V HN 0.321 nan 8.190 nan 0.000 0.449 46 K N 0.485 120.989 120.400 0.175 0.000 2.026 46 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 46 K C 2.189 178.935 176.600 0.243 0.000 1.048 46 K CA 1.804 58.185 56.287 0.158 0.000 0.929 46 K CB -0.711 31.846 32.500 0.095 0.000 0.713 46 K HN 0.449 nan 8.250 nan 0.000 0.439 47 G N 0.347 109.289 108.800 0.236 0.000 2.440 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 47 G C 1.259 176.304 174.900 0.242 0.000 1.154 47 G CA 0.822 46.052 45.100 0.216 0.000 0.767 47 G HN 0.607 nan 8.290 nan 0.000 0.552 48 W N 0.679 122.069 121.300 0.151 0.000 2.333 48 W HA -0.013 4.647 4.660 0.000 0.000 0.316 48 W C 2.331 178.855 176.519 0.008 0.000 1.215 48 W CA 1.476 58.847 57.345 0.043 0.000 1.278 48 W CB -0.390 28.997 29.460 -0.121 0.000 1.154 48 W HN 0.162 nan 8.180 nan 0.000 0.486 49 F N 0.750 120.857 119.950 0.261 0.000 2.095 49 F HA -0.243 4.284 4.527 0.000 0.000 0.298 49 F C 2.644 178.431 175.800 -0.021 0.000 1.104 49 F CA 2.231 60.337 58.000 0.176 0.000 1.232 49 F CB -0.829 38.339 39.000 0.280 0.000 0.987 49 F HN -0.195 nan 8.300 nan 0.000 0.475 50 K N 0.400 120.915 120.400 0.193 0.000 2.009 50 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 50 K C 1.910 178.475 176.600 -0.058 0.000 1.049 50 K CA 1.881 58.214 56.287 0.077 0.000 0.929 50 K CB -0.216 32.340 32.500 0.093 0.000 0.714 50 K HN 0.149 nan 8.250 nan 0.000 0.440 51 N N 0.470 119.085 118.700 -0.142 0.000 2.244 51 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 51 N C 1.739 177.014 175.510 -0.392 0.000 1.016 51 N CA 1.223 54.136 53.050 -0.229 0.000 0.866 51 N CB -0.179 38.172 38.487 -0.227 0.000 0.980 51 N HN 0.240 nan 8.380 nan 0.000 0.430 52 M N 1.538 120.739 119.600 -0.664 0.000 2.099 52 M HA -0.033 4.446 4.480 -0.000 0.000 0.262 52 M C 1.876 177.852 176.300 -0.540 0.000 1.067 52 M CA 1.374 56.119 55.300 -0.925 0.000 1.124 52 M CB -0.213 31.323 32.600 -1.774 0.000 1.353 52 M HN -0.061 nan 8.290 nan 0.000 0.410 53 R N -0.495 119.847 120.500 -0.264 0.000 2.083 53 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 53 R C 2.171 178.433 176.300 -0.064 0.000 1.137 53 R CA 1.590 57.672 56.100 -0.030 0.000 0.951 53 R CB -0.846 29.465 30.300 0.018 0.000 0.851 53 R HN 0.523 nan 8.270 nan 0.000 0.434 54 A N 1.338 124.103 122.820 -0.092 0.000 1.933 54 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 54 A C 2.070 179.598 177.584 -0.094 0.000 1.175 54 A CA 1.469 53.464 52.037 -0.070 0.000 0.628 54 A CB -0.331 18.631 19.000 -0.063 0.000 0.814 54 A HN 0.244 nan 8.150 nan 0.000 0.444 55 K N -0.245 120.061 120.400 -0.157 0.000 2.057 55 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 55 K C 1.814 178.340 176.600 -0.123 0.000 1.050 55 K CA 1.386 57.579 56.287 -0.157 0.000 0.935 55 K CB -0.293 32.066 32.500 -0.234 0.000 0.715 55 K HN 0.488 nan 8.250 nan 0.000 0.439 56 I N 0.904 121.397 120.570 -0.129 0.000 2.142 56 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 56 I C 2.595 178.691 176.117 -0.034 0.000 1.078 56 I CA 1.212 62.471 61.300 -0.069 0.000 1.343 56 I CB -0.362 37.621 38.000 -0.029 0.000 1.046 56 I HN 0.073 nan 8.210 nan 0.000 0.405 57 K N 0.796 121.181 120.400 -0.025 0.000 2.074 57 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 57 K C 2.360 178.951 176.600 -0.015 0.000 1.048 57 K CA 1.802 58.084 56.287 -0.008 0.000 0.926 57 K CB -0.438 32.063 32.500 0.001 0.000 0.713 57 K HN 0.269 nan 8.250 nan 0.000 0.444 58 K N 0.177 120.560 120.400 -0.029 0.000 2.283 58 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 58 K C 2.460 179.046 176.600 -0.024 0.000 1.048 58 K CA 1.379 57.650 56.287 -0.027 0.000 0.948 58 K CB -0.579 31.899 32.500 -0.035 0.000 0.742 58 K HN 0.802 nan 8.250 nan 0.000 0.458 59 S N -1.354 114.330 115.700 -0.027 0.000 2.395 59 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 59 S C 1.147 175.740 174.600 -0.012 0.000 1.027 59 S CA 1.120 59.307 58.200 -0.021 0.000 0.965 59 S CB -0.269 62.916 63.200 -0.026 0.000 0.812 59 S HN 0.648 nan 8.310 nan 0.000 0.482 60 T N 0.000 114.549 114.554 -0.008 0.000 0.000 60 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 60 T CB 0.000 nan 68.868 nan 0.000 0.000 60 T HN 0.000 nan 8.240 nan 0.000 0.000