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 2hos_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 -0.107 0.000 0.893 5 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 5 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 6 T N 0.950 115.400 114.554 -0.173 0.000 2.907 6 T HA 0.781 5.130 4.350 -0.000 0.000 0.284 6 T C 0.018 174.457 174.700 -0.436 0.000 1.004 6 T CA -0.666 61.274 62.100 -0.267 0.000 1.063 6 T CB 1.899 70.602 68.868 -0.276 0.000 0.992 6 T HN 0.581 nan 8.240 nan 0.000 0.483 7 A N 2.737 125.348 122.820 -0.348 0.000 2.287 7 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 7 A C -0.491 176.925 177.584 -0.281 0.000 1.220 7 A CA -0.909 50.931 52.037 -0.327 0.000 0.835 7 A CB 0.002 18.920 19.000 -0.138 0.000 1.180 7 A HN 0.718 nan 8.150 nan 0.000 0.500 8 F N 2.104 122.060 119.950 0.010 0.000 2.443 8 F HA 0.341 4.867 4.527 -0.000 0.000 0.353 8 F C 1.539 177.322 175.800 -0.027 0.000 1.101 8 F CA 0.067 58.053 58.000 -0.023 0.000 1.226 8 F CB 0.728 39.690 39.000 -0.063 0.000 1.140 8 F HN 0.627 nan 8.300 nan 0.000 0.557 9 S N 0.589 116.374 115.700 0.142 0.000 2.589 9 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 9 S C 1.324 175.954 174.600 0.051 0.000 1.342 9 S CA -0.240 58.000 58.200 0.067 0.000 1.005 9 S CB 0.932 64.156 63.200 0.041 0.000 0.909 9 S HN 0.775 nan 8.310 nan 0.000 0.555 10 S N 0.190 115.906 115.700 0.027 0.000 2.383 10 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 10 S C 1.632 176.224 174.600 -0.014 0.000 1.030 10 S CA 1.272 59.479 58.200 0.011 0.000 1.002 10 S CB -0.846 62.360 63.200 0.009 0.000 0.829 10 S HN 0.877 nan 8.310 nan 0.000 0.467 11 E N 1.071 121.262 120.200 -0.014 0.000 2.110 11 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 11 E C 2.341 178.903 176.600 -0.062 0.000 0.988 11 E CA 1.181 57.563 56.400 -0.030 0.000 0.804 11 E CB -0.167 29.522 29.700 -0.018 0.000 0.745 11 E HN 0.727 nan 8.360 nan 0.000 0.458 12 Q N 0.049 119.810 119.800 -0.063 0.000 2.049 12 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 12 Q C 2.404 178.239 176.000 -0.275 0.000 0.971 12 Q CA 1.166 56.885 55.803 -0.139 0.000 0.833 12 Q CB 0.020 28.713 28.738 -0.075 0.000 0.896 12 Q HN 0.331 nan 8.270 nan 0.000 0.434 13 L N 0.116 121.213 121.223 -0.211 0.000 2.046 13 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 13 L C 2.508 179.243 176.870 -0.226 0.000 1.077 13 L CA 0.955 55.631 54.840 -0.272 0.000 0.747 13 L CB -0.628 41.397 42.059 -0.057 0.000 0.896 13 L HN 0.237 nan 8.230 nan 0.000 0.432 14 A N 0.285 123.030 122.820 -0.125 0.000 1.883 14 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 14 A C 2.351 179.869 177.584 -0.110 0.000 1.186 14 A CA 2.147 54.133 52.037 -0.085 0.000 0.624 14 A CB -0.508 18.464 19.000 -0.048 0.000 0.822 14 A HN 0.316 nan 8.150 nan 0.000 0.444 15 R N -0.065 120.351 120.500 -0.140 0.000 2.066 15 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 15 R C 1.925 178.120 176.300 -0.175 0.000 1.131 15 R CA 1.602 57.627 56.100 -0.124 0.000 0.955 15 R CB -0.931 29.303 30.300 -0.110 0.000 0.851 15 R HN 0.483 nan 8.270 nan 0.000 0.432 16 L N 0.240 121.236 121.223 -0.379 0.000 2.013 16 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 16 L C 2.514 179.101 176.870 -0.472 0.000 1.073 16 L CA 2.078 56.531 54.840 -0.646 0.000 0.753 16 L CB -0.488 40.647 42.059 -1.541 0.000 0.890 16 L HN 0.082 nan 8.230 nan 0.000 0.432 17 K N -0.329 119.884 120.400 -0.312 0.000 2.057 17 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 17 K C 2.097 178.756 176.600 0.099 0.000 1.049 17 K CA 1.445 57.751 56.287 0.032 0.000 0.931 17 K CB -0.574 31.954 32.500 0.046 0.000 0.714 17 K HN 0.448 nan 8.250 nan 0.000 0.440 18 R N 0.674 121.194 120.500 0.033 0.000 2.081 18 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 18 R C 2.482 178.838 176.300 0.094 0.000 1.131 18 R CA 1.383 57.516 56.100 0.055 0.000 0.960 18 R CB -0.268 30.044 30.300 0.021 0.000 0.856 18 R HN 0.351 nan 8.270 nan 0.000 0.436 19 E N 0.434 120.702 120.200 0.113 0.000 2.072 19 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 19 E C 1.782 178.571 176.600 0.314 0.000 0.985 19 E CA 0.918 57.443 56.400 0.208 0.000 0.801 19 E CB -0.261 29.603 29.700 0.273 0.000 0.750 19 E HN 0.253 nan 8.360 nan 0.000 0.452 20 F N 2.943 122.966 119.950 0.122 0.000 2.126 20 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 20 F C 2.130 177.971 175.800 0.067 0.000 1.096 20 F CA 1.575 59.600 58.000 0.041 0.000 1.255 20 F CB -0.206 38.708 39.000 -0.144 0.000 0.997 20 F HN 0.013 nan 8.300 nan 0.000 0.479 21 N N 0.519 119.328 118.700 0.181 0.000 2.104 21 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 21 N C 1.678 177.191 175.510 0.005 0.000 1.024 21 N CA 1.966 55.065 53.050 0.083 0.000 0.853 21 N CB -0.218 38.333 38.487 0.106 0.000 1.008 21 N HN 0.516 nan 8.380 nan 0.000 0.424 22 E N -0.254 119.966 120.200 0.035 0.000 2.046 22 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 22 E C -0.038 176.565 176.600 0.004 0.000 0.982 22 E CA 0.665 57.079 56.400 0.024 0.000 0.800 22 E CB 0.127 29.854 29.700 0.044 0.000 0.756 22 E HN 0.360 nan 8.360 nan 0.000 0.449 23 N N 0.065 118.774 118.700 0.014 0.000 2.533 23 N HA 0.076 4.816 4.740 -0.000 0.000 0.289 23 N C -0.046 175.448 175.510 -0.026 0.000 1.103 23 N CA -0.107 52.950 53.050 0.011 0.000 0.877 23 N CB 1.557 40.077 38.487 0.055 0.000 1.419 23 N HN 0.120 nan 8.380 nan 0.000 0.517 24 R N 0.657 121.006 120.500 -0.250 0.000 2.307 24 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 24 R C -0.552 175.579 176.300 -0.280 0.000 1.000 24 R CA 0.748 56.467 56.100 -0.635 0.000 1.023 24 R CB -0.160 29.541 30.300 -1.000 0.000 0.908 24 R HN 0.361 nan 8.270 nan 0.000 0.473 25 Y N 1.108 121.439 120.300 0.051 0.000 2.350 25 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 25 Y C -0.078 175.771 175.900 -0.084 0.000 0.961 25 Y CA -1.091 57.029 58.100 0.032 0.000 1.100 25 Y CB 1.835 40.298 38.460 0.005 0.000 1.179 25 Y HN -0.154 nan 8.280 nan 0.000 0.454 26 L N 3.958 125.116 121.223 -0.107 0.000 2.416 26 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 26 L C 0.683 177.506 176.870 -0.079 0.000 1.161 26 L CA -0.343 54.353 54.840 -0.240 0.000 0.845 26 L CB 0.729 42.544 42.059 -0.406 0.000 1.119 26 L HN 0.716 nan 8.230 nan 0.000 0.464 27 T N -1.979 112.530 114.554 -0.074 0.000 2.847 27 T HA 0.106 4.456 4.350 -0.000 0.000 0.279 27 T C 0.890 175.556 174.700 -0.056 0.000 0.984 27 T CA -0.734 61.340 62.100 -0.044 0.000 0.988 27 T CB 1.694 70.542 68.868 -0.033 0.000 1.040 27 T HN 0.725 nan 8.240 nan 0.000 0.528 28 E N 0.588 120.766 120.200 -0.035 0.000 2.038 28 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 28 E C 2.256 178.835 176.600 -0.034 0.000 1.000 28 E CA 1.209 57.591 56.400 -0.031 0.000 0.803 28 E CB -0.094 29.595 29.700 -0.018 0.000 0.750 28 E HN 0.698 nan 8.360 nan 0.000 0.448 29 R N 0.438 120.920 120.500 -0.030 0.000 2.115 29 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 29 R C 2.692 178.970 176.300 -0.037 0.000 1.133 29 R CA 2.255 58.338 56.100 -0.028 0.000 0.935 29 R CB -0.276 30.010 30.300 -0.022 0.000 0.853 29 R HN 0.082 nan 8.270 nan 0.000 0.433 30 R N 0.143 120.613 120.500 -0.050 0.000 2.081 30 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 30 R C 2.530 178.777 176.300 -0.088 0.000 1.131 30 R CA 1.786 57.848 56.100 -0.064 0.000 0.960 30 R CB -0.247 30.006 30.300 -0.080 0.000 0.856 30 R HN 0.215 nan 8.270 nan 0.000 0.436 31 R N 0.507 120.941 120.500 -0.109 0.000 2.083 31 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 31 R C 2.079 178.346 176.300 -0.055 0.000 1.137 31 R CA 2.140 58.175 56.100 -0.108 0.000 0.951 31 R CB -0.169 30.073 30.300 -0.097 0.000 0.851 31 R HN 0.400 nan 8.270 nan 0.000 0.434 32 Q N -0.052 119.725 119.800 -0.039 0.000 2.050 32 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 32 Q C 2.340 178.327 176.000 -0.020 0.000 0.980 32 Q CA 1.956 57.746 55.803 -0.021 0.000 0.840 32 Q CB -0.054 28.674 28.738 -0.016 0.000 0.898 32 Q HN 0.534 nan 8.270 nan 0.000 0.424 33 Q N 0.365 120.150 119.800 -0.025 0.000 2.046 33 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 33 Q C 2.255 178.242 176.000 -0.022 0.000 0.975 33 Q CA 0.931 56.722 55.803 -0.020 0.000 0.836 33 Q CB -0.123 28.603 28.738 -0.020 0.000 0.896 33 Q HN 0.369 nan 8.270 nan 0.000 0.428 34 L N 0.422 121.628 121.223 -0.030 0.000 2.013 34 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 34 L C 2.719 179.571 176.870 -0.029 0.000 1.073 34 L CA 1.474 56.296 54.840 -0.030 0.000 0.753 34 L CB -0.493 41.546 42.059 -0.034 0.000 0.890 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 S N -1.282 114.404 115.700 -0.022 0.000 2.353 35 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 35 S C 2.267 176.866 174.600 -0.003 0.000 1.035 35 S CA 2.024 60.220 58.200 -0.007 0.000 1.025 35 S CB -0.288 62.914 63.200 0.004 0.000 0.902 35 S HN 0.480 nan 8.310 nan 0.000 0.440 36 S N 0.736 116.433 115.700 -0.005 0.000 2.353 36 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 36 S C 1.856 176.453 174.600 -0.005 0.000 1.035 36 S CA 1.830 60.029 58.200 -0.003 0.000 1.025 36 S CB -0.751 62.447 63.200 -0.004 0.000 0.902 36 S HN 0.737 nan 8.310 nan 0.000 0.440 37 E N 0.292 120.485 120.200 -0.011 0.000 2.110 37 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 37 E C 1.879 178.469 176.600 -0.016 0.000 0.988 37 E CA 1.179 57.571 56.400 -0.013 0.000 0.804 37 E CB -0.154 29.536 29.700 -0.017 0.000 0.745 37 E HN 0.490 nan 8.360 nan 0.000 0.458 38 L N -0.699 120.512 121.223 -0.021 0.000 2.558 38 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 38 L C 1.106 177.976 176.870 0.001 0.000 1.128 38 L CA 0.228 55.054 54.840 -0.024 0.000 0.868 38 L CB 0.060 42.084 42.059 -0.059 0.000 1.006 38 L HN 0.262 nan 8.230 nan 0.000 0.454 39 G N 1.337 110.142 108.800 0.008 0.000 2.272 39 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 39 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 39 G C -0.226 174.699 174.900 0.042 0.000 1.067 39 G CA 0.083 45.196 45.100 0.022 0.000 0.902 39 G HN 0.240 nan 8.290 nan 0.000 0.500 40 L N -0.666 120.584 121.223 0.044 0.000 2.323 40 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 40 L C 0.199 177.108 176.870 0.065 0.000 1.012 40 L CA -1.467 53.421 54.840 0.079 0.000 0.820 40 L CB 1.365 43.481 42.059 0.096 0.000 1.334 40 L HN 0.011 nan 8.230 nan 0.000 0.427 41 N N 0.724 119.474 118.700 0.084 0.000 2.525 41 N HA 0.079 4.819 4.740 -0.000 0.000 0.271 41 N C 0.551 176.104 175.510 0.072 0.000 1.194 41 N CA -0.182 52.909 53.050 0.068 0.000 0.964 41 N CB 1.346 39.874 38.487 0.068 0.000 1.126 41 N HN 0.619 nan 8.380 nan 0.000 0.452 42 E N 1.151 121.381 120.200 0.050 0.000 2.118 42 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 42 E C 1.514 178.155 176.600 0.068 0.000 0.992 42 E CA 1.406 57.832 56.400 0.044 0.000 0.804 42 E CB -0.011 29.704 29.700 0.025 0.000 0.741 42 E HN 0.681 nan 8.360 nan 0.000 0.458 43 A N 1.091 123.958 122.820 0.077 0.000 1.972 43 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 43 A C 2.012 179.683 177.584 0.146 0.000 1.169 43 A CA 1.445 53.539 52.037 0.096 0.000 0.635 43 A CB -0.348 18.700 19.000 0.081 0.000 0.810 43 A HN 0.205 nan 8.150 nan 0.000 0.446 44 Q N -0.695 119.210 119.800 0.175 0.000 2.083 44 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 44 Q C 2.134 178.303 176.000 0.280 0.000 0.969 44 Q CA 1.483 57.458 55.803 0.287 0.000 0.838 44 Q CB -0.274 28.681 28.738 0.363 0.000 0.900 44 Q HN 0.491 nan 8.270 nan 0.000 0.436 45 V N 1.532 121.547 119.914 0.170 0.000 2.307 45 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 45 V C 2.302 178.572 176.094 0.294 0.000 1.045 45 V CA 1.792 64.191 62.300 0.165 0.000 1.024 45 V CB -0.569 31.291 31.823 0.062 0.000 0.651 45 V HN 0.325 nan 8.190 nan 0.000 0.449 46 K N 0.431 120.940 120.400 0.182 0.000 2.032 46 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 46 K C 2.168 178.915 176.600 0.246 0.000 1.048 46 K CA 1.864 58.253 56.287 0.171 0.000 0.927 46 K CB -0.664 31.897 32.500 0.101 0.000 0.712 46 K HN 0.496 nan 8.250 nan 0.000 0.441 47 G N 0.256 109.195 108.800 0.231 0.000 2.422 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 47 G C 1.274 176.314 174.900 0.233 0.000 1.146 47 G CA 0.695 45.922 45.100 0.211 0.000 0.769 47 G HN 0.578 nan 8.290 nan 0.000 0.547 48 W N 0.715 122.096 121.300 0.135 0.000 2.335 48 W HA -0.016 4.644 4.660 0.000 0.000 0.311 48 W C 2.257 178.768 176.519 -0.014 0.000 1.213 48 W CA 1.415 58.779 57.345 0.032 0.000 1.274 48 W CB -0.383 28.991 29.460 -0.144 0.000 1.148 48 W HN 0.156 nan 8.180 nan 0.000 0.498 49 F N 0.815 120.902 119.950 0.228 0.000 2.126 49 F HA -0.232 4.295 4.527 0.000 0.000 0.299 49 F C 2.657 178.426 175.800 -0.051 0.000 1.096 49 F CA 2.283 60.366 58.000 0.139 0.000 1.255 49 F CB -0.761 38.395 39.000 0.261 0.000 0.997 49 F HN -0.177 nan 8.300 nan 0.000 0.479 50 K N 0.306 120.797 120.400 0.150 0.000 2.026 50 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 50 K C 1.874 178.432 176.600 -0.069 0.000 1.048 50 K CA 1.745 58.066 56.287 0.057 0.000 0.929 50 K CB -0.194 32.356 32.500 0.083 0.000 0.713 50 K HN 0.150 nan 8.250 nan 0.000 0.439 51 N N 0.629 119.239 118.700 -0.151 0.000 2.188 51 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 51 N C 1.735 176.999 175.510 -0.408 0.000 1.018 51 N CA 1.132 54.041 53.050 -0.235 0.000 0.858 51 N CB -0.192 38.164 38.487 -0.218 0.000 0.989 51 N HN 0.215 nan 8.380 nan 0.000 0.426 52 M N 1.569 120.743 119.600 -0.710 0.000 2.086 52 M HA -0.054 4.426 4.480 -0.000 0.000 0.261 52 M C 1.820 177.804 176.300 -0.527 0.000 1.067 52 M CA 1.450 56.174 55.300 -0.959 0.000 1.116 52 M CB -0.175 31.283 32.600 -1.903 0.000 1.348 52 M HN -0.035 nan 8.290 nan 0.000 0.407 53 R N -0.585 119.770 120.500 -0.241 0.000 2.096 53 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 53 R C 2.205 178.468 176.300 -0.061 0.000 1.127 53 R CA 1.365 57.450 56.100 -0.025 0.000 0.968 53 R CB -0.811 29.496 30.300 0.011 0.000 0.861 53 R HN 0.502 nan 8.270 nan 0.000 0.440 54 A N 1.729 124.494 122.820 -0.092 0.000 1.877 54 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 54 A C 2.101 179.632 177.584 -0.088 0.000 1.186 54 A CA 1.512 53.508 52.037 -0.069 0.000 0.620 54 A CB -0.411 18.550 19.000 -0.064 0.000 0.822 54 A HN 0.234 nan 8.150 nan 0.000 0.443 55 K N -0.356 119.956 120.400 -0.147 0.000 2.063 55 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 55 K C 1.849 178.382 176.600 -0.111 0.000 1.048 55 K CA 1.731 57.932 56.287 -0.145 0.000 0.928 55 K CB -0.323 32.047 32.500 -0.217 0.000 0.713 55 K HN 0.503 nan 8.250 nan 0.000 0.442 56 I N 1.112 121.613 120.570 -0.115 0.000 2.202 56 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 56 I C 2.366 178.466 176.117 -0.028 0.000 1.091 56 I CA 1.316 62.579 61.300 -0.061 0.000 1.368 56 I CB -0.157 37.826 38.000 -0.029 0.000 1.058 56 I HN 0.146 nan 8.210 nan 0.000 0.410 57 K N 0.295 120.684 120.400 -0.019 0.000 2.103 57 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 57 K C 2.341 178.933 176.600 -0.012 0.000 1.048 57 K CA 1.310 57.594 56.287 -0.005 0.000 0.930 57 K CB -0.178 32.325 32.500 0.005 0.000 0.716 57 K HN 0.016 nan 8.250 nan 0.000 0.444 58 K N 0.802 121.186 120.400 -0.026 0.000 2.365 58 K HA -0.061 4.259 4.320 -0.000 0.000 0.199 58 K C 2.116 178.702 176.600 -0.024 0.000 1.045 58 K CA 1.376 57.648 56.287 -0.025 0.000 0.962 58 K CB -0.183 32.296 32.500 -0.035 0.000 0.759 58 K HN 0.476 nan 8.250 nan 0.000 0.469 59 S N -1.736 113.949 115.700 -0.026 0.000 2.388 59 S HA 0.257 4.727 4.470 -0.000 0.000 0.223 59 S C 1.098 175.691 174.600 -0.011 0.000 1.034 59 S CA 1.162 59.350 58.200 -0.020 0.000 0.963 59 S CB -0.342 62.844 63.200 -0.025 0.000 0.827 59 S HN 0.777 nan 8.310 nan 0.000 0.481 60 T N 0.000 114.550 114.554 -0.007 0.000 0.000 60 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 T CA 0.000 62.100 62.100 -0.000 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