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 2guv_1_D DATA FIRST_RESID 1 DATA SEQUENCE SSNAKFDQFS SDFQTFNAKF DQFSNDFNAF RSDFQAFKDD FARFNQRFDN DATA SEQUENCE FATKYR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.055 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 2 S N 1.612 117.351 115.700 0.065 0.000 2.584 2 S HA 0.359 4.829 4.470 0.001 0.000 0.270 2 S C 0.775 175.443 174.600 0.114 0.000 1.346 2 S CA -0.104 58.133 58.200 0.062 0.000 1.018 2 S CB -0.066 63.163 63.200 0.049 0.000 0.899 2 S HN 0.587 nan 8.310 nan 0.000 0.542 3 N N 1.759 120.513 118.700 0.089 0.000 2.069 3 N HA -0.121 4.619 4.740 0.001 0.000 0.191 3 N C 2.019 177.623 175.510 0.157 0.000 1.031 3 N CA 1.808 54.933 53.050 0.125 0.000 0.852 3 N CB -1.266 37.266 38.487 0.075 0.000 1.018 3 N HN 0.843 nan 8.380 nan 0.000 0.423 4 A N 0.992 123.877 122.820 0.108 0.000 1.902 4 A HA -0.115 4.205 4.320 0.001 0.000 0.217 4 A C 2.216 179.864 177.584 0.106 0.000 1.181 4 A CA 1.438 53.530 52.037 0.092 0.000 0.623 4 A CB -0.355 18.683 19.000 0.062 0.000 0.818 4 A HN 0.235 nan 8.150 nan 0.000 0.443 5 K N -1.613 118.858 120.400 0.118 0.000 2.057 5 K HA -0.055 4.265 4.320 0.001 0.000 0.206 5 K C 1.714 178.412 176.600 0.162 0.000 1.050 5 K CA 1.513 57.870 56.287 0.118 0.000 0.935 5 K CB -0.318 32.243 32.500 0.103 0.000 0.715 5 K HN 0.471 nan 8.250 nan 0.000 0.439 6 F N 2.184 122.192 119.950 0.097 0.000 2.102 6 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 6 F C 1.641 177.536 175.800 0.157 0.000 1.105 6 F CA 1.607 59.697 58.000 0.150 0.000 1.239 6 F CB -0.074 38.990 39.000 0.107 0.000 0.991 6 F HN 0.034 nan 8.300 nan 0.000 0.474 7 D N -0.108 120.421 120.400 0.214 0.000 2.123 7 D HA -0.235 4.406 4.640 0.001 0.000 0.196 7 D C 2.101 178.399 176.300 -0.004 0.000 0.992 7 D CA 1.421 55.484 54.000 0.106 0.000 0.833 7 D CB -0.514 40.358 40.800 0.120 0.000 0.954 7 D HN 0.337 nan 8.370 nan 0.000 0.455 8 Q N -0.226 119.588 119.800 0.023 0.000 2.050 8 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 8 Q C 1.968 177.956 176.000 -0.021 0.000 0.980 8 Q CA 1.206 57.015 55.803 0.011 0.000 0.840 8 Q CB -0.668 28.096 28.738 0.044 0.000 0.898 8 Q HN 0.346 nan 8.270 nan 0.000 0.424 9 F N 0.055 119.907 119.950 -0.164 0.000 2.134 9 F HA -0.089 4.438 4.527 0.000 0.000 0.299 9 F C 2.353 178.037 175.800 -0.193 0.000 1.097 9 F CA 1.763 59.646 58.000 -0.195 0.000 1.264 9 F CB -1.019 37.802 39.000 -0.299 0.000 1.001 9 F HN 0.154 nan 8.300 nan 0.000 0.479 10 S N -0.837 114.447 115.700 -0.693 0.000 2.383 10 S HA -0.238 4.232 4.470 0.001 0.000 0.229 10 S C 2.410 176.827 174.600 -0.305 0.000 1.030 10 S CA 1.618 59.463 58.200 -0.591 0.000 1.002 10 S CB -0.955 62.069 63.200 -0.294 0.000 0.829 10 S HN 0.580 nan 8.310 nan 0.000 0.467 11 S N 0.806 116.389 115.700 -0.195 0.000 2.356 11 S HA -0.141 4.330 4.470 0.001 0.000 0.223 11 S C 1.531 176.060 174.600 -0.117 0.000 1.032 11 S CA 1.762 59.898 58.200 -0.106 0.000 1.005 11 S CB -0.778 62.388 63.200 -0.056 0.000 0.867 11 S HN 0.603 nan 8.310 nan 0.000 0.449 12 D N 0.326 120.640 120.400 -0.142 0.000 2.123 12 D HA -0.090 4.551 4.640 0.001 0.000 0.196 12 D C 1.554 177.785 176.300 -0.114 0.000 0.992 12 D CA 0.946 54.893 54.000 -0.088 0.000 0.833 12 D CB -0.537 40.253 40.800 -0.016 0.000 0.954 12 D HN 0.500 nan 8.370 nan 0.000 0.455 13 F N 1.670 121.381 119.950 -0.397 0.000 2.102 13 F HA -0.187 4.340 4.527 0.000 0.000 0.298 13 F C 2.311 178.076 175.800 -0.059 0.000 1.105 13 F CA 1.281 59.119 58.000 -0.271 0.000 1.239 13 F CB -0.047 38.597 39.000 -0.592 0.000 0.991 13 F HN -0.185 nan 8.300 nan 0.000 0.474 14 Q N -0.142 119.584 119.800 -0.124 0.000 2.124 14 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 14 Q C 2.246 178.146 176.000 -0.167 0.000 0.977 14 Q CA 2.061 57.790 55.803 -0.124 0.000 0.850 14 Q CB -1.002 27.721 28.738 -0.026 0.000 0.901 14 Q HN 0.404 nan 8.270 nan 0.000 0.429 15 T N 1.110 115.591 114.554 -0.122 0.000 2.746 15 T HA -0.132 4.218 4.350 0.001 0.000 0.267 15 T C 1.453 176.090 174.700 -0.105 0.000 1.039 15 T CA 1.174 63.223 62.100 -0.086 0.000 1.142 15 T CB -0.407 68.437 68.868 -0.039 0.000 0.866 15 T HN 0.317 nan 8.240 nan 0.000 0.444 16 F N 2.988 122.787 119.950 -0.252 0.000 2.134 16 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 16 F C 2.110 177.759 175.800 -0.250 0.000 1.097 16 F CA 1.215 59.065 58.000 -0.250 0.000 1.264 16 F CB -0.614 38.193 39.000 -0.322 0.000 1.001 16 F HN 0.030 nan 8.300 nan 0.000 0.479 17 N N 0.897 119.138 118.700 -0.764 0.000 2.104 17 N HA -0.167 4.573 4.740 0.001 0.000 0.190 17 N C 1.908 177.211 175.510 -0.345 0.000 1.024 17 N CA 1.646 54.301 53.050 -0.658 0.000 0.853 17 N CB -0.622 37.603 38.487 -0.437 0.000 1.008 17 N HN 0.443 nan 8.380 nan 0.000 0.424 18 A N 0.809 123.484 122.820 -0.241 0.000 1.877 18 A HA -0.114 4.207 4.320 0.001 0.000 0.216 18 A C 2.127 179.633 177.584 -0.131 0.000 1.186 18 A CA 1.390 53.346 52.037 -0.136 0.000 0.620 18 A CB -0.424 18.520 19.000 -0.094 0.000 0.822 18 A HN 0.353 nan 8.150 nan 0.000 0.443 19 K N -1.620 118.684 120.400 -0.159 0.000 2.147 19 K HA -0.129 4.191 4.320 0.001 0.000 0.205 19 K C 1.736 178.262 176.600 -0.123 0.000 1.049 19 K CA 1.500 57.721 56.287 -0.110 0.000 0.936 19 K CB -0.326 32.139 32.500 -0.059 0.000 0.722 19 K HN 0.508 nan 8.250 nan 0.000 0.446 20 F N 2.671 122.388 119.950 -0.388 0.000 2.186 20 F HA -0.201 4.327 4.527 0.003 0.000 0.299 20 F C 1.821 177.576 175.800 -0.075 0.000 1.090 20 F CA 1.467 59.310 58.000 -0.262 0.000 1.307 20 F CB -0.032 38.642 39.000 -0.542 0.000 1.019 20 F HN 0.035 nan 8.300 nan 0.000 0.489 21 D N -0.229 120.130 120.400 -0.068 0.000 2.123 21 D HA -0.182 4.459 4.640 0.001 0.000 0.196 21 D C 2.093 178.307 176.300 -0.143 0.000 0.992 21 D CA 1.156 55.108 54.000 -0.081 0.000 0.833 21 D CB -0.156 40.626 40.800 -0.030 0.000 0.954 21 D HN 0.384 nan 8.370 nan 0.000 0.455 22 Q N -0.117 119.617 119.800 -0.111 0.000 2.119 22 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 22 Q C 2.093 178.034 176.000 -0.098 0.000 0.972 22 Q CA 0.487 56.241 55.803 -0.083 0.000 0.847 22 Q CB -0.623 28.090 28.738 -0.042 0.000 0.903 22 Q HN 0.383 nan 8.270 nan 0.000 0.433 23 F N 1.324 121.120 119.950 -0.258 0.000 2.102 23 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 23 F C 2.510 178.157 175.800 -0.256 0.000 1.105 23 F CA 1.637 59.478 58.000 -0.265 0.000 1.239 23 F CB -0.539 38.238 39.000 -0.372 0.000 0.991 23 F HN -0.006 nan 8.300 nan 0.000 0.474 24 S N 0.166 115.404 115.700 -0.770 0.000 2.383 24 S HA -0.263 4.207 4.470 0.001 0.000 0.229 24 S C 1.814 176.218 174.600 -0.326 0.000 1.030 24 S CA 2.048 59.876 58.200 -0.620 0.000 1.002 24 S CB -0.708 62.270 63.200 -0.369 0.000 0.829 24 S HN 0.654 nan 8.310 nan 0.000 0.467 25 N N 0.705 119.262 118.700 -0.238 0.000 2.142 25 N HA -0.063 4.678 4.740 0.001 0.000 0.186 25 N C 1.353 176.786 175.510 -0.127 0.000 1.023 25 N CA 1.449 54.419 53.050 -0.134 0.000 0.852 25 N CB -0.137 38.294 38.487 -0.093 0.000 0.998 25 N HN 0.350 nan 8.380 nan 0.000 0.424 26 D N 0.158 120.466 120.400 -0.154 0.000 2.117 26 D HA -0.161 4.480 4.640 0.001 0.000 0.197 26 D C 1.557 177.800 176.300 -0.094 0.000 0.987 26 D CA 0.760 54.703 54.000 -0.094 0.000 0.829 26 D CB -0.346 40.426 40.800 -0.046 0.000 0.961 26 D HN 0.201 nan 8.370 nan 0.000 0.460 27 F N 1.821 121.539 119.950 -0.386 0.000 2.134 27 F HA -0.142 4.387 4.527 0.004 0.000 0.299 27 F C 1.881 177.647 175.800 -0.056 0.000 1.097 27 F CA 1.079 58.929 58.000 -0.250 0.000 1.264 27 F CB -0.124 38.546 39.000 -0.550 0.000 1.001 27 F HN -0.147 nan 8.300 nan 0.000 0.479 28 N N 0.745 119.372 118.700 -0.121 0.000 2.223 28 N HA -0.129 4.611 4.740 0.001 0.000 0.185 28 N C 2.000 177.411 175.510 -0.164 0.000 1.016 28 N CA 1.308 54.273 53.050 -0.141 0.000 0.863 28 N CB -0.726 37.731 38.487 -0.051 0.000 0.983 28 N HN 0.424 nan 8.380 nan 0.000 0.429 29 A N 0.699 123.453 122.820 -0.111 0.000 1.898 29 A HA -0.113 4.208 4.320 0.001 0.000 0.216 29 A C 2.073 179.606 177.584 -0.085 0.000 1.181 29 A CA 0.845 52.836 52.037 -0.076 0.000 0.620 29 A CB -0.923 18.056 19.000 -0.034 0.000 0.819 29 A HN 0.292 nan 8.150 nan 0.000 0.442 30 F N 0.973 120.798 119.950 -0.209 0.000 2.126 30 F HA -0.195 4.332 4.527 0.000 0.000 0.299 30 F C 2.300 177.971 175.800 -0.217 0.000 1.096 30 F CA 1.945 59.817 58.000 -0.214 0.000 1.255 30 F CB -0.337 38.497 39.000 -0.276 0.000 0.997 30 F HN 0.113 nan 8.300 nan 0.000 0.479 31 R N -0.063 120.002 120.500 -0.724 0.000 2.105 31 R HA -0.146 4.195 4.340 0.001 0.000 0.239 31 R C 2.426 178.514 176.300 -0.353 0.000 1.135 31 R CA 1.586 57.301 56.100 -0.641 0.000 0.967 31 R CB -0.749 29.305 30.300 -0.409 0.000 0.861 31 R HN 0.299 nan 8.270 nan 0.000 0.442 32 S N 0.743 116.293 115.700 -0.250 0.000 2.368 32 S HA -0.112 4.359 4.470 0.001 0.000 0.224 32 S C 1.286 175.798 174.600 -0.146 0.000 1.029 32 S CA 1.266 59.376 58.200 -0.149 0.000 0.988 32 S CB -0.158 62.979 63.200 -0.105 0.000 0.838 32 S HN 0.288 nan 8.310 nan 0.000 0.462 33 D N 0.622 120.919 120.400 -0.172 0.000 2.117 33 D HA -0.054 4.586 4.640 0.001 0.000 0.197 33 D C 1.559 177.786 176.300 -0.122 0.000 0.987 33 D CA 0.723 54.658 54.000 -0.108 0.000 0.829 33 D CB -0.330 40.444 40.800 -0.043 0.000 0.961 33 D HN 0.376 nan 8.370 nan 0.000 0.460 34 F N 1.623 121.326 119.950 -0.413 0.000 2.113 34 F HA -0.159 4.369 4.527 0.003 0.000 0.297 34 F C 2.382 178.135 175.800 -0.079 0.000 1.103 34 F CA 1.436 59.262 58.000 -0.290 0.000 1.248 34 F CB -0.221 38.401 39.000 -0.629 0.000 0.999 34 F HN -0.120 nan 8.300 nan 0.000 0.475 35 Q N 0.203 119.905 119.800 -0.163 0.000 2.096 35 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 35 Q C 2.470 178.347 176.000 -0.205 0.000 0.982 35 Q CA 1.672 57.374 55.803 -0.167 0.000 0.850 35 Q CB -0.581 28.117 28.738 -0.066 0.000 0.901 35 Q HN 0.562 nan 8.270 nan 0.000 0.422 36 A N 0.720 123.453 122.820 -0.145 0.000 1.883 36 A HA -0.231 4.090 4.320 0.001 0.000 0.217 36 A C 1.882 179.395 177.584 -0.120 0.000 1.186 36 A CA 1.553 53.528 52.037 -0.103 0.000 0.624 36 A CB -0.883 18.084 19.000 -0.054 0.000 0.822 36 A HN 0.518 nan 8.150 nan 0.000 0.444 37 F N 0.886 120.682 119.950 -0.256 0.000 2.102 37 F HA -0.138 4.389 4.527 0.000 0.000 0.298 37 F C 2.127 177.777 175.800 -0.251 0.000 1.105 37 F CA 2.223 60.079 58.000 -0.240 0.000 1.239 37 F CB -0.338 38.485 39.000 -0.294 0.000 0.991 37 F HN 0.240 nan 8.300 nan 0.000 0.474 38 K N 0.101 120.016 120.400 -0.808 0.000 2.063 38 K HA -0.206 4.115 4.320 0.001 0.000 0.208 38 K C 1.642 178.009 176.600 -0.389 0.000 1.048 38 K CA 2.096 57.950 56.287 -0.721 0.000 0.928 38 K CB -0.371 31.821 32.500 -0.512 0.000 0.713 38 K HN 0.269 nan 8.250 nan 0.000 0.442 39 D N 0.893 121.127 120.400 -0.277 0.000 2.183 39 D HA -0.112 4.529 4.640 0.001 0.000 0.203 39 D C 1.478 177.689 176.300 -0.149 0.000 0.969 39 D CA 0.846 54.751 54.000 -0.157 0.000 0.842 39 D CB -0.217 40.515 40.800 -0.112 0.000 0.957 39 D HN 0.266 nan 8.370 nan 0.000 0.484 40 D N 0.111 120.399 120.400 -0.186 0.000 2.117 40 D HA -0.140 4.501 4.640 0.001 0.000 0.197 40 D C 1.813 178.036 176.300 -0.129 0.000 0.987 40 D CA 0.416 54.340 54.000 -0.128 0.000 0.829 40 D CB -0.431 40.321 40.800 -0.081 0.000 0.961 40 D HN 0.177 nan 8.370 nan 0.000 0.460 41 F N 1.718 121.424 119.950 -0.407 0.000 2.102 41 F HA -0.167 4.361 4.527 0.002 0.000 0.298 41 F C 2.233 177.992 175.800 -0.069 0.000 1.105 41 F CA 1.582 59.426 58.000 -0.259 0.000 1.239 41 F CB -0.225 38.454 39.000 -0.535 0.000 0.991 41 F HN -0.064 nan 8.300 nan 0.000 0.474 42 A N 0.707 123.490 122.820 -0.062 0.000 1.940 42 A HA -0.250 4.071 4.320 0.001 0.000 0.219 42 A C 2.365 179.859 177.584 -0.150 0.000 1.176 42 A CA 1.884 53.877 52.037 -0.074 0.000 0.631 42 A CB -0.926 18.059 19.000 -0.024 0.000 0.814 42 A HN 0.542 nan 8.150 nan 0.000 0.446 43 R N -1.488 118.937 120.500 -0.125 0.000 2.066 43 R HA -0.148 4.193 4.340 0.001 0.000 0.232 43 R C 2.016 178.244 176.300 -0.121 0.000 1.131 43 R CA 1.877 57.919 56.100 -0.097 0.000 0.955 43 R CB -0.577 29.689 30.300 -0.057 0.000 0.851 43 R HN 0.467 nan 8.270 nan 0.000 0.432 44 F N 2.287 122.076 119.950 -0.269 0.000 2.095 44 F HA -0.232 4.296 4.527 0.001 0.000 0.298 44 F C 2.016 177.651 175.800 -0.275 0.000 1.104 44 F CA 2.079 59.910 58.000 -0.283 0.000 1.232 44 F CB -0.753 38.012 39.000 -0.393 0.000 0.987 44 F HN 0.125 nan 8.300 nan 0.000 0.475 45 N N 0.614 118.842 118.700 -0.787 0.000 2.120 45 N HA -0.257 4.484 4.740 0.001 0.000 0.188 45 N C 1.977 177.274 175.510 -0.354 0.000 1.024 45 N CA 1.757 54.398 53.050 -0.680 0.000 0.852 45 N CB -0.583 37.657 38.487 -0.411 0.000 1.003 45 N HN 0.658 nan 8.380 nan 0.000 0.424 46 Q N -0.010 119.641 119.800 -0.247 0.000 2.124 46 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 46 Q C 2.015 177.930 176.000 -0.141 0.000 0.977 46 Q CA 1.092 56.809 55.803 -0.144 0.000 0.850 46 Q CB 0.074 28.753 28.738 -0.099 0.000 0.901 46 Q HN 0.335 nan 8.270 nan 0.000 0.429 47 R N -0.652 119.741 120.500 -0.178 0.000 2.092 47 R HA -0.124 4.216 4.340 0.001 0.000 0.231 47 R C 2.142 178.363 176.300 -0.132 0.000 1.119 47 R CA 1.333 57.360 56.100 -0.122 0.000 0.970 47 R CB -0.365 29.886 30.300 -0.083 0.000 0.864 47 R HN 0.288 nan 8.270 nan 0.000 0.440 48 F N 2.120 121.817 119.950 -0.421 0.000 2.102 48 F HA -0.237 4.291 4.527 0.001 0.000 0.298 48 F C 1.892 177.634 175.800 -0.097 0.000 1.105 48 F CA 2.002 59.808 58.000 -0.324 0.000 1.239 48 F CB -0.346 38.265 39.000 -0.647 0.000 0.991 48 F HN -0.035 nan 8.300 nan 0.000 0.474 49 D N -0.160 120.123 120.400 -0.195 0.000 2.123 49 D HA -0.256 4.384 4.640 0.001 0.000 0.196 49 D C 2.173 178.370 176.300 -0.173 0.000 0.992 49 D CA 1.563 55.456 54.000 -0.177 0.000 0.833 49 D CB -0.566 40.196 40.800 -0.063 0.000 0.954 49 D HN 0.365 nan 8.370 nan 0.000 0.455 50 N N -0.689 117.950 118.700 -0.102 0.000 2.084 50 N HA -0.210 4.531 4.740 0.001 0.000 0.190 50 N C 1.977 177.505 175.510 0.030 0.000 1.030 50 N CA 0.920 53.959 53.050 -0.019 0.000 0.849 50 N CB -0.445 38.061 38.487 0.031 0.000 1.012 50 N HN 0.288 nan 8.380 nan 0.000 0.423 51 F N 1.650 121.501 119.950 -0.165 0.000 2.069 51 F HA -0.105 4.423 4.527 0.001 0.000 0.298 51 F C 2.448 178.128 175.800 -0.200 0.000 1.113 51 F CA 1.927 59.836 58.000 -0.151 0.000 1.214 51 F CB -0.447 38.404 39.000 -0.249 0.000 0.978 51 F HN 0.114 nan 8.300 nan 0.000 0.474 52 A N -1.092 121.505 122.820 -0.372 0.000 1.969 52 A HA -0.085 4.236 4.320 0.001 0.000 0.218 52 A C 2.062 179.484 177.584 -0.270 0.000 1.169 52 A CA 2.071 53.866 52.037 -0.404 0.000 0.635 52 A CB -1.071 17.597 19.000 -0.552 0.000 0.810 52 A HN 0.472 nan 8.150 nan 0.000 0.445 53 T N -1.010 113.414 114.554 -0.216 0.000 3.021 53 T HA 0.049 4.399 4.350 0.001 0.000 0.245 53 T C 1.759 176.355 174.700 -0.173 0.000 1.028 53 T CA 0.853 62.859 62.100 -0.156 0.000 1.139 53 T CB 0.036 68.835 68.868 -0.115 0.000 0.884 53 T HN 0.235 nan 8.240 nan 0.000 0.457 54 K N 0.336 120.631 120.400 -0.175 0.000 2.323 54 K HA 0.213 4.534 4.320 0.001 0.000 0.197 54 K C 0.774 177.070 176.600 -0.506 0.000 1.043 54 K CA 0.747 56.865 56.287 -0.281 0.000 0.997 54 K CB 0.076 32.446 32.500 -0.217 0.000 0.807 54 K HN 0.437 nan 8.250 nan 0.000 0.497 55 Y N -0.163 119.965 120.300 -0.288 0.000 2.453 55 Y HA 0.219 4.770 4.550 0.001 0.000 0.247 55 Y C 0.725 176.379 175.900 -0.409 0.000 1.124 55 Y CA -0.356 57.538 58.100 -0.343 0.000 1.243 55 Y CB 0.878 39.095 38.460 -0.406 0.000 1.213 55 Y HN -0.208 nan 8.280 nan 0.000 0.523 56 R N 0.000 120.321 120.500 -0.298 0.000 0.000 56 R HA 0.000 4.341 4.340 0.001 0.000 0.000 56 R CA 0.000 55.953 56.100 -0.245 0.000 0.000 56 R CB 0.000 30.113 30.300 -0.313 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000