NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     S  4.4015 8.3349 115.2898 57.3698 62.5897 173.5195
  2     P  4.2594 0.0000   0.0000 61.8560 31.1896 176.7823

  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     S  8.33 4.40 0.00 3.85 3.89 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     P  0.00 4.26 0.00 2.16 1.94 0.00 3.76 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.14 0.00