NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     C  4.5769 8.3449 118.3640 59.5691 30.4231 173.9877
  2     T  4.4604 7.5247 115.0427 60.6804 72.0291 171.2182
  3     P  4.4743 0.0000   0.0000 62.2759 33.1222 176.1825
  4     S  4.3964 8.2980 117.6297 57.7405 63.7664 174.4594
  5     R  4.0519 8.5353 121.9612 56.9153 29.7125 176.3098

  NUM RES  H    HA   HB   HB2  HB3  HD1  HD2  HD21 HD22 HD3  HE   HE1  HE2  HE21 HE22 HE3  HG   HG1  HG12 HG13 HG2  HG3  HZ   
  1     C  8.34 4.58 0.00 2.98 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  2     T  7.52 4.46 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 
  3     P  0.00 4.47 0.00 2.04 1.97 0.00 3.67 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.10 0.00 
  4     S  8.30 4.40 0.00 3.86 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  5     R  8.54 4.05 0.00 1.76 1.82 0.00 3.27 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.64 0.00