NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     K  4.2567 8.3144 119.9972 56.5248 33.9388 174.8294
  2     S  4.2067 8.4038 115.5053 56.9333 63.2104 172.4512
  3     K  4.1570 8.5299 125.8523 56.6445 33.2352 175.1166

  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     K  8.31 4.26 0.00 1.88 1.88 0.00 1.53 0.00 0.00 1.70 0.00 0.00 2.89 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.44 7.81 
  2     S  8.40 4.21 0.00 3.93 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 
  3     K  8.53 4.16 0.00 1.69 1.58 0.00 1.86 0.00 0.00 1.74 0.00 0.00 3.02 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.30 1.39 7.81