NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     M  4.4138 8.3044 118.1943 54.9794 32.5838 174.3290
  2     Q  4.0926 8.2860 120.9710 54.2337 30.1264 174.0501
  3     I  3.8967 8.3919 122.1906 61.3481 38.9763 174.9717

  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     M  8.30 4.41 0.00 2.14 2.14 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.54 0.00 
  2     Q  8.29 4.09 0.00 2.11 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 7.07 0.00 0.00 0.00 0.00 0.00 2.31 2.41 0.00 
  3     I  8.39 3.90 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.93 0.91 0.00 0.00