NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  2     H  4.7434 8.4449 117.8474 56.0392 30.1531 172.1695
  3     H  4.6455 8.4714 118.2038 53.3899 31.1991 172.9597
  4     A  4.4003 8.9956 125.4850 51.2667 20.3228 177.4880
  5     S  4.2969 8.3446 116.1399 57.6214 63.4713 173.1072
  6     P  4.3137 0.0000   0.0000 62.7072 31.6999 175.5766
  7     R  4.3206 8.3226 122.2090 54.6257 31.0173 175.8658
  8     K  4.1357 8.6192 125.2515 56.7641 32.1900 176.1848

  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   
  2     H  8.44 4.74 0.00 3.12 3.31 0.00 5.65 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  3     H  8.47 4.65 0.00 3.22 3.22 0.00 5.69 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  4     A  9.00 4.40 1.25 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 0.00 0.00 
  5     S  8.34 4.30 0.00 3.88 3.82 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 
  6     P  0.00 4.31 0.00 2.18 2.06 0.00 3.76 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.95 0.00 
  7     R  8.32 4.32 0.00 1.79 1.88 0.00 3.24 0.00 0.00 3.15 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.60 0.00 
  8     K  8.62 4.14 0.00 1.74 1.68 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.14 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.42 1.49 7.81