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_A 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 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.257 63.200 0.095 0.000 0.593 2 S N 1.218 116.954 115.700 0.060 0.000 2.576 2 S HA 0.267 4.737 4.470 0.001 0.000 0.272 2 S C 0.889 175.554 174.600 0.108 0.000 1.352 2 S CA -0.226 58.012 58.200 0.063 0.000 1.021 2 S CB -0.059 63.173 63.200 0.054 0.000 0.887 2 S HN 0.666 nan 8.310 nan 0.000 0.542 3 N N 1.643 120.398 118.700 0.092 0.000 2.166 3 N HA -0.113 4.628 4.740 0.001 0.000 0.186 3 N C 2.037 177.640 175.510 0.155 0.000 1.019 3 N CA 1.487 54.615 53.050 0.130 0.000 0.856 3 N CB -1.006 37.530 38.487 0.082 0.000 0.993 3 N HN 0.833 nan 8.380 nan 0.000 0.426 4 A N 1.726 124.609 122.820 0.106 0.000 1.908 4 A HA -0.158 4.163 4.320 0.001 0.000 0.218 4 A C 2.188 179.832 177.584 0.101 0.000 1.181 4 A CA 1.402 53.493 52.037 0.090 0.000 0.627 4 A CB -0.353 18.684 19.000 0.062 0.000 0.818 4 A HN 0.253 nan 8.150 nan 0.000 0.445 5 K N -1.803 118.664 120.400 0.111 0.000 2.057 5 K HA -0.082 4.239 4.320 0.001 0.000 0.206 5 K C 1.804 178.491 176.600 0.145 0.000 1.050 5 K CA 1.456 57.808 56.287 0.108 0.000 0.935 5 K CB -0.313 32.243 32.500 0.093 0.000 0.715 5 K HN 0.478 nan 8.250 nan 0.000 0.439 6 F N 2.676 122.684 119.950 0.096 0.000 2.102 6 F HA -0.215 4.315 4.527 0.005 0.000 0.298 6 F C 1.677 177.577 175.800 0.166 0.000 1.105 6 F CA 1.643 59.733 58.000 0.150 0.000 1.239 6 F CB -0.080 38.983 39.000 0.104 0.000 0.991 6 F HN 0.006 nan 8.300 nan 0.000 0.474 7 D N -0.263 120.244 120.400 0.180 0.000 2.144 7 D HA -0.207 4.434 4.640 0.001 0.000 0.199 7 D C 2.100 178.391 176.300 -0.016 0.000 0.984 7 D CA 1.231 55.284 54.000 0.089 0.000 0.834 7 D CB -0.492 40.380 40.800 0.121 0.000 0.955 7 D HN 0.320 nan 8.370 nan 0.000 0.465 8 Q N -0.174 119.633 119.800 0.011 0.000 2.050 8 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 8 Q C 1.944 177.925 176.000 -0.032 0.000 0.980 8 Q CA 1.103 56.908 55.803 0.002 0.000 0.840 8 Q CB -0.646 28.114 28.738 0.036 0.000 0.898 8 Q HN 0.323 nan 8.270 nan 0.000 0.424 9 F N 0.060 119.904 119.950 -0.177 0.000 2.095 9 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 9 F C 2.383 178.052 175.800 -0.219 0.000 1.104 9 F CA 1.894 59.760 58.000 -0.224 0.000 1.232 9 F CB -1.005 37.791 39.000 -0.340 0.000 0.987 9 F HN 0.152 nan 8.300 nan 0.000 0.475 10 S N -0.968 114.308 115.700 -0.707 0.000 2.382 10 S HA -0.223 4.247 4.470 0.001 0.000 0.228 10 S C 2.391 176.816 174.600 -0.292 0.000 1.027 10 S CA 1.540 59.386 58.200 -0.590 0.000 0.991 10 S CB -0.925 62.103 63.200 -0.286 0.000 0.823 10 S HN 0.573 nan 8.310 nan 0.000 0.469 11 S N 0.736 116.322 115.700 -0.189 0.000 2.368 11 S HA -0.127 4.344 4.470 0.001 0.000 0.225 11 S C 1.502 176.040 174.600 -0.103 0.000 1.030 11 S CA 1.666 59.807 58.200 -0.098 0.000 0.999 11 S CB -0.706 62.462 63.200 -0.053 0.000 0.844 11 S HN 0.583 nan 8.310 nan 0.000 0.459 12 D N 0.297 120.616 120.400 -0.135 0.000 2.144 12 D HA -0.057 4.583 4.640 0.001 0.000 0.199 12 D C 1.523 177.769 176.300 -0.090 0.000 0.984 12 D CA 0.831 54.781 54.000 -0.083 0.000 0.834 12 D CB -0.510 40.273 40.800 -0.029 0.000 0.955 12 D HN 0.489 nan 8.370 nan 0.000 0.465 13 F N 1.631 121.342 119.950 -0.398 0.000 2.134 13 F HA -0.164 4.364 4.527 0.001 0.000 0.299 13 F C 2.344 178.108 175.800 -0.061 0.000 1.097 13 F CA 1.396 59.241 58.000 -0.258 0.000 1.264 13 F CB -0.115 38.545 39.000 -0.566 0.000 1.001 13 F HN -0.091 nan 8.300 nan 0.000 0.479 14 Q N -0.744 119.001 119.800 -0.093 0.000 2.084 14 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 14 Q C 2.087 177.994 176.000 -0.156 0.000 0.978 14 Q CA 2.193 57.930 55.803 -0.109 0.000 0.844 14 Q CB -0.529 28.190 28.738 -0.032 0.000 0.898 14 Q HN 0.354 nan 8.270 nan 0.000 0.426 15 T N 0.916 115.406 114.554 -0.106 0.000 2.746 15 T HA -0.162 4.188 4.350 0.001 0.000 0.267 15 T C 1.349 175.997 174.700 -0.087 0.000 1.039 15 T CA 1.204 63.260 62.100 -0.073 0.000 1.142 15 T CB -0.360 68.491 68.868 -0.028 0.000 0.866 15 T HN 0.305 nan 8.240 nan 0.000 0.444 16 F N 2.926 122.737 119.950 -0.231 0.000 2.134 16 F HA -0.080 4.445 4.527 -0.003 0.000 0.299 16 F C 2.048 177.700 175.800 -0.248 0.000 1.097 16 F CA 1.131 58.991 58.000 -0.233 0.000 1.264 16 F CB -0.692 38.130 39.000 -0.296 0.000 1.001 16 F HN 0.042 nan 8.300 nan 0.000 0.479 17 N N 0.710 118.939 118.700 -0.786 0.000 2.120 17 N HA -0.166 4.575 4.740 0.001 0.000 0.188 17 N C 1.913 177.202 175.510 -0.369 0.000 1.024 17 N CA 1.762 54.398 53.050 -0.691 0.000 0.852 17 N CB -0.576 37.625 38.487 -0.476 0.000 1.003 17 N HN 0.389 nan 8.380 nan 0.000 0.424 18 A N 0.587 123.256 122.820 -0.252 0.000 1.902 18 A HA -0.128 4.192 4.320 0.001 0.000 0.217 18 A C 2.093 179.597 177.584 -0.133 0.000 1.181 18 A CA 1.421 53.372 52.037 -0.143 0.000 0.623 18 A CB -0.440 18.502 19.000 -0.096 0.000 0.818 18 A HN 0.356 nan 8.150 nan 0.000 0.443 19 K N -1.690 118.618 120.400 -0.154 0.000 2.097 19 K HA -0.102 4.219 4.320 0.001 0.000 0.206 19 K C 1.768 178.305 176.600 -0.104 0.000 1.049 19 K CA 1.470 57.702 56.287 -0.092 0.000 0.933 19 K CB -0.307 32.177 32.500 -0.027 0.000 0.717 19 K HN 0.510 nan 8.250 nan 0.000 0.442 20 F N 2.673 122.395 119.950 -0.380 0.000 2.146 20 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 20 F C 2.106 177.860 175.800 -0.076 0.000 1.096 20 F CA 1.458 59.304 58.000 -0.257 0.000 1.275 20 F CB -0.163 38.490 39.000 -0.578 0.000 1.008 20 F HN 0.075 nan 8.300 nan 0.000 0.480 21 D N -0.195 120.151 120.400 -0.090 0.000 2.123 21 D HA -0.264 4.376 4.640 0.001 0.000 0.196 21 D C 2.041 178.247 176.300 -0.157 0.000 0.992 21 D CA 1.418 55.359 54.000 -0.099 0.000 0.833 21 D CB -0.109 40.665 40.800 -0.043 0.000 0.954 21 D HN 0.372 nan 8.370 nan 0.000 0.455 22 Q N 0.000 119.730 119.800 -0.118 0.000 2.050 22 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 22 Q C 2.089 178.023 176.000 -0.111 0.000 0.980 22 Q CA 1.427 57.178 55.803 -0.087 0.000 0.840 22 Q CB -0.945 27.768 28.738 -0.041 0.000 0.898 22 Q HN 0.375 nan 8.270 nan 0.000 0.424 23 F N 0.718 120.517 119.950 -0.253 0.000 2.126 23 F HA -0.178 4.351 4.527 0.003 0.000 0.299 23 F C 2.204 177.856 175.800 -0.247 0.000 1.096 23 F CA 2.018 59.866 58.000 -0.254 0.000 1.255 23 F CB -0.923 37.865 39.000 -0.352 0.000 0.997 23 F HN 0.238 nan 8.300 nan 0.000 0.479 24 S N 0.362 115.593 115.700 -0.780 0.000 2.382 24 S HA -0.208 4.262 4.470 0.001 0.000 0.228 24 S C 1.835 176.220 174.600 -0.358 0.000 1.027 24 S CA 1.309 59.095 58.200 -0.691 0.000 0.991 24 S CB -0.860 62.081 63.200 -0.432 0.000 0.823 24 S HN 0.498 nan 8.310 nan 0.000 0.469 25 N N 2.362 120.912 118.700 -0.251 0.000 2.188 25 N HA -0.042 4.699 4.740 0.001 0.000 0.184 25 N C 1.248 176.679 175.510 -0.132 0.000 1.018 25 N CA 1.451 54.417 53.050 -0.141 0.000 0.858 25 N CB -0.670 37.758 38.487 -0.098 0.000 0.989 25 N HN 0.487 nan 8.380 nan 0.000 0.426 26 D N 0.258 120.562 120.400 -0.161 0.000 2.123 26 D HA -0.151 4.490 4.640 0.001 0.000 0.196 26 D C 1.724 177.962 176.300 -0.103 0.000 0.992 26 D CA 0.614 54.554 54.000 -0.101 0.000 0.833 26 D CB -0.463 40.311 40.800 -0.044 0.000 0.954 26 D HN 0.213 nan 8.370 nan 0.000 0.455 27 F N 1.656 121.380 119.950 -0.378 0.000 2.134 27 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 27 F C 2.025 177.797 175.800 -0.045 0.000 1.097 27 F CA 1.250 59.104 58.000 -0.242 0.000 1.264 27 F CB -0.226 38.456 39.000 -0.530 0.000 1.001 27 F HN -0.161 nan 8.300 nan 0.000 0.479 28 N N 0.347 118.994 118.700 -0.088 0.000 2.244 28 N HA -0.124 4.616 4.740 0.001 0.000 0.183 28 N C 1.801 177.226 175.510 -0.142 0.000 1.016 28 N CA 1.288 54.278 53.050 -0.100 0.000 0.866 28 N CB -0.322 38.145 38.487 -0.033 0.000 0.980 28 N HN 0.330 nan 8.380 nan 0.000 0.430 29 A N -0.230 122.527 122.820 -0.104 0.000 1.898 29 A HA -0.079 4.241 4.320 0.001 0.000 0.216 29 A C 2.067 179.603 177.584 -0.081 0.000 1.181 29 A CA 1.101 53.094 52.037 -0.073 0.000 0.620 29 A CB -1.103 17.875 19.000 -0.036 0.000 0.819 29 A HN 0.479 nan 8.150 nan 0.000 0.442 30 F N 0.960 120.775 119.950 -0.225 0.000 2.095 30 F HA -0.185 4.344 4.527 0.003 0.000 0.298 30 F C 2.291 177.963 175.800 -0.214 0.000 1.104 30 F CA 1.904 59.765 58.000 -0.230 0.000 1.232 30 F CB -0.369 38.426 39.000 -0.342 0.000 0.987 30 F HN 0.109 nan 8.300 nan 0.000 0.475 31 R N -0.000 120.082 120.500 -0.696 0.000 2.105 31 R HA -0.148 4.192 4.340 0.001 0.000 0.239 31 R C 2.426 178.526 176.300 -0.334 0.000 1.135 31 R CA 1.578 57.313 56.100 -0.608 0.000 0.967 31 R CB -0.780 29.311 30.300 -0.350 0.000 0.861 31 R HN 0.304 nan 8.270 nan 0.000 0.442 32 S N 0.862 116.426 115.700 -0.228 0.000 2.368 32 S HA -0.128 4.342 4.470 0.001 0.000 0.225 32 S C 1.300 175.819 174.600 -0.134 0.000 1.030 32 S CA 1.388 59.506 58.200 -0.136 0.000 0.999 32 S CB -0.208 62.937 63.200 -0.091 0.000 0.844 32 S HN 0.301 nan 8.310 nan 0.000 0.459 33 D N 0.520 120.825 120.400 -0.159 0.000 2.144 33 D HA -0.067 4.574 4.640 0.001 0.000 0.199 33 D C 1.555 177.786 176.300 -0.115 0.000 0.984 33 D CA 0.775 54.716 54.000 -0.099 0.000 0.834 33 D CB -0.328 40.454 40.800 -0.030 0.000 0.955 33 D HN 0.374 nan 8.370 nan 0.000 0.465 34 F N 1.640 121.350 119.950 -0.400 0.000 2.113 34 F HA -0.119 4.409 4.527 0.001 0.000 0.297 34 F C 2.393 178.143 175.800 -0.083 0.000 1.103 34 F CA 1.286 59.116 58.000 -0.283 0.000 1.248 34 F CB -0.102 38.539 39.000 -0.599 0.000 0.999 34 F HN -0.131 nan 8.300 nan 0.000 0.475 35 Q N -0.043 119.694 119.800 -0.105 0.000 2.124 35 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 35 Q C 2.439 178.346 176.000 -0.155 0.000 0.977 35 Q CA 1.377 57.115 55.803 -0.108 0.000 0.850 35 Q CB -0.503 28.208 28.738 -0.046 0.000 0.901 35 Q HN 0.542 nan 8.270 nan 0.000 0.429 36 A N 0.736 123.484 122.820 -0.119 0.000 1.898 36 A HA -0.190 4.131 4.320 0.001 0.000 0.216 36 A C 1.845 179.371 177.584 -0.098 0.000 1.181 36 A CA 1.155 53.141 52.037 -0.085 0.000 0.620 36 A CB -0.771 18.203 19.000 -0.045 0.000 0.819 36 A HN 0.449 nan 8.150 nan 0.000 0.442 37 F N 0.985 120.786 119.950 -0.249 0.000 2.095 37 F HA -0.171 4.357 4.527 0.002 0.000 0.298 37 F C 2.129 177.777 175.800 -0.254 0.000 1.104 37 F CA 2.279 60.125 58.000 -0.257 0.000 1.232 37 F CB -0.368 38.425 39.000 -0.345 0.000 0.987 37 F HN 0.229 nan 8.300 nan 0.000 0.475 38 K N 0.102 120.038 120.400 -0.773 0.000 2.074 38 K HA -0.227 4.094 4.320 0.001 0.000 0.209 38 K C 1.746 178.132 176.600 -0.357 0.000 1.048 38 K CA 2.142 58.037 56.287 -0.652 0.000 0.926 38 K CB -0.387 31.863 32.500 -0.416 0.000 0.713 38 K HN 0.263 nan 8.250 nan 0.000 0.444 39 D N 0.981 121.231 120.400 -0.251 0.000 2.144 39 D HA -0.136 4.505 4.640 0.001 0.000 0.200 39 D C 1.543 177.758 176.300 -0.141 0.000 0.978 39 D CA 1.060 54.972 54.000 -0.146 0.000 0.833 39 D CB -0.323 40.416 40.800 -0.102 0.000 0.961 39 D HN 0.288 nan 8.370 nan 0.000 0.470 40 D N -0.101 120.196 120.400 -0.171 0.000 2.117 40 D HA -0.150 4.490 4.640 0.001 0.000 0.197 40 D C 1.865 178.085 176.300 -0.134 0.000 0.987 40 D CA 0.463 54.393 54.000 -0.116 0.000 0.829 40 D CB -0.479 40.284 40.800 -0.062 0.000 0.961 40 D HN 0.205 nan 8.370 nan 0.000 0.460 41 F N 1.649 121.361 119.950 -0.397 0.000 2.146 41 F HA -0.094 4.433 4.527 0.001 0.000 0.298 41 F C 2.290 178.038 175.800 -0.088 0.000 1.096 41 F CA 1.365 59.203 58.000 -0.270 0.000 1.275 41 F CB -0.122 38.551 39.000 -0.545 0.000 1.008 41 F HN -0.072 nan 8.300 nan 0.000 0.480 42 A N 0.443 123.232 122.820 -0.051 0.000 1.972 42 A HA -0.186 4.135 4.320 0.001 0.000 0.219 42 A C 2.281 179.786 177.584 -0.133 0.000 1.169 42 A CA 1.667 53.668 52.037 -0.059 0.000 0.635 42 A CB -0.629 18.357 19.000 -0.024 0.000 0.810 42 A HN 0.462 nan 8.150 nan 0.000 0.446 43 R N -2.026 118.403 120.500 -0.120 0.000 2.093 43 R HA -0.015 4.325 4.340 0.001 0.000 0.224 43 R C 1.993 178.222 176.300 -0.119 0.000 1.101 43 R CA 1.269 57.311 56.100 -0.098 0.000 0.979 43 R CB -0.467 29.798 30.300 -0.058 0.000 0.877 43 R HN 0.605 nan 8.270 nan 0.000 0.441 44 F N 2.633 122.419 119.950 -0.273 0.000 2.095 44 F HA -0.219 4.309 4.527 0.001 0.000 0.298 44 F C 1.983 177.618 175.800 -0.276 0.000 1.104 44 F CA 1.478 59.300 58.000 -0.297 0.000 1.232 44 F CB -0.473 38.267 39.000 -0.432 0.000 0.987 44 F HN -0.086 nan 8.300 nan 0.000 0.475 45 N N 0.673 118.908 118.700 -0.774 0.000 2.104 45 N HA -0.248 4.492 4.740 0.001 0.000 0.190 45 N C 2.032 177.333 175.510 -0.348 0.000 1.024 45 N CA 1.610 54.278 53.050 -0.637 0.000 0.853 45 N CB -0.649 37.630 38.487 -0.348 0.000 1.008 45 N HN 0.600 nan 8.380 nan 0.000 0.424 46 Q N 0.361 120.017 119.800 -0.240 0.000 2.084 46 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 46 Q C 1.882 177.790 176.000 -0.153 0.000 0.978 46 Q CA 1.179 56.893 55.803 -0.149 0.000 0.844 46 Q CB 0.049 28.726 28.738 -0.102 0.000 0.898 46 Q HN 0.376 nan 8.270 nan 0.000 0.426 47 R N -0.742 119.644 120.500 -0.189 0.000 2.090 47 R HA -0.105 4.235 4.340 0.001 0.000 0.228 47 R C 2.170 178.393 176.300 -0.129 0.000 1.110 47 R CA 1.157 57.180 56.100 -0.128 0.000 0.973 47 R CB -0.311 29.946 30.300 -0.073 0.000 0.869 47 R HN 0.256 nan 8.270 nan 0.000 0.440 48 F N 2.083 121.766 119.950 -0.445 0.000 2.102 48 F HA -0.208 4.320 4.527 0.001 0.000 0.298 48 F C 1.883 177.633 175.800 -0.083 0.000 1.105 48 F CA 1.900 59.715 58.000 -0.309 0.000 1.239 48 F CB -0.357 38.270 39.000 -0.622 0.000 0.991 48 F HN -0.054 nan 8.300 nan 0.000 0.474 49 D N -0.086 120.208 120.400 -0.176 0.000 2.123 49 D HA -0.224 4.417 4.640 0.001 0.000 0.196 49 D C 1.852 178.036 176.300 -0.192 0.000 0.992 49 D CA 1.727 55.621 54.000 -0.177 0.000 0.833 49 D CB -0.267 40.488 40.800 -0.076 0.000 0.954 49 D HN 0.200 nan 8.370 nan 0.000 0.455 50 N N -0.427 118.194 118.700 -0.132 0.000 2.120 50 N HA -0.169 4.571 4.740 0.001 0.000 0.188 50 N C 1.623 177.076 175.510 -0.094 0.000 1.024 50 N CA 0.764 53.759 53.050 -0.092 0.000 0.852 50 N CB -0.730 37.726 38.487 -0.051 0.000 1.003 50 N HN 0.318 nan 8.380 nan 0.000 0.424 51 F N 1.635 121.441 119.950 -0.239 0.000 2.095 51 F HA -0.092 4.436 4.527 0.001 0.000 0.298 51 F C 2.158 177.808 175.800 -0.250 0.000 1.104 51 F CA 1.548 59.407 58.000 -0.236 0.000 1.232 51 F CB -0.552 38.277 39.000 -0.286 0.000 0.987 51 F HN 0.043 nan 8.300 nan 0.000 0.475 52 A N -0.568 121.869 122.820 -0.637 0.000 1.930 52 A HA -0.126 4.194 4.320 0.001 0.000 0.217 52 A C 2.179 179.537 177.584 -0.376 0.000 1.175 52 A CA 2.116 53.775 52.037 -0.631 0.000 0.627 52 A CB -1.400 17.265 19.000 -0.559 0.000 0.815 52 A HN 0.472 nan 8.150 nan 0.000 0.443 53 T N -0.066 114.323 114.554 -0.275 0.000 2.812 53 T HA -0.068 4.283 4.350 0.001 0.000 0.264 53 T C 1.874 176.476 174.700 -0.164 0.000 1.042 53 T CA 1.371 63.365 62.100 -0.175 0.000 1.140 53 T CB -0.096 68.696 68.868 -0.126 0.000 0.870 53 T HN 0.336 nan 8.240 nan 0.000 0.445 54 K N 0.400 120.699 120.400 -0.169 0.000 2.288 54 K HA 0.042 4.362 4.320 0.001 0.000 0.201 54 K C 0.682 177.210 176.600 -0.119 0.000 1.048 54 K CA 0.644 56.864 56.287 -0.112 0.000 0.956 54 K CB -0.172 32.293 32.500 -0.058 0.000 0.746 54 K HN 0.404 nan 8.250 nan 0.000 0.461 55 Y N 2.494 122.559 120.300 -0.391 0.000 2.867 55 Y HA 0.088 4.639 4.550 0.001 0.000 0.351 55 Y C 0.509 176.227 175.900 -0.304 0.000 1.046 55 Y CA -1.058 56.797 58.100 -0.407 0.000 1.520 55 Y CB -0.288 37.710 38.460 -0.771 0.000 1.337 55 Y HN -0.016 nan 8.280 nan 0.000 0.525 56 R N 0.000 120.348 120.500 -0.253 0.000 0.000 56 R HA 0.000 4.341 4.340 0.001 0.000 0.000 56 R CA 0.000 55.980 56.100 -0.200 0.000 0.000 56 R CB 0.000 30.216 30.300 -0.140 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000