NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     Y  4.6259 8.1444 121.6892 57.4638 39.9909 173.9240
  2     S  4.2871 7.2803 119.4668 53.3694 65.5999 171.2823
  3     P  4.2788 0.0000   0.0000 63.1127 31.8285 175.6207

  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     Y  8.14 4.63 0.00 2.92 2.93 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     S  7.28 4.29 0.00 3.74 3.42 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 
  3     P  0.00 4.28 0.00 2.19 2.06 0.00 3.73 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.96 0.00