NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     M  4.4093 8.3044 118.1943 54.9785 32.2290 174.8298
  2     S  3.9793 8.5403 117.0510 56.9309 62.9990 172.2208
  3     C  5.0515 7.2529 116.3513 57.3629 31.8359 172.8759
  4     D  4.5715 8.6137 121.6085 54.0080 39.3896 176.0410
  5     K  4.5260 8.1666 118.4550 55.0995 36.1193 175.5296
  6     S  4.6440 8.6195 118.2417 56.7371 63.5425 173.4832
  7     T  4.4286 8.1281 117.8139 60.8859 70.2069 173.9670
  8     Q  4.3975 7.9508 119.8264 55.4556 32.0013 173.9054
  9     T  4.0655 8.7062 114.5795 62.0407 68.8186 174.0260

  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     S  8.54 3.98 0.00 3.93 3.88 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     C  7.25 5.05 0.00 3.11 2.87 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 
  4     D  8.61 4.57 0.00 2.78 2.73 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     K  8.17 4.53 0.00 1.71 1.69 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.55 1.36 7.81 
  6     S  8.62 4.64 0.00 3.81 3.75 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 
  7     T  8.13 4.43 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 
  8     Q  7.95 4.40 0.00 1.97 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 7.11 0.00 0.00 0.00 0.00 0.00 2.17 2.21 0.00 
  9     T  8.71 4.07 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