NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  2     S  4.3830 8.3344 116.7949 58.2442 64.2857 172.4496
  3     K  4.1480 8.4064 125.8651 53.3111 33.1564 174.1628
  4     K  3.6665 9.5432 128.5008 57.0628 33.1273 175.3250
  5     K  4.4039 8.5161 126.2757 55.4194 32.3236 176.8716
  6     K  4.1214 8.3254 122.7259 56.8824 32.9759 175.9696

  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     S  8.33 4.38 0.00 3.88 3.87 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 
  3     K  8.41 4.15 0.00 1.78 1.70 0.00 1.82 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.35 1.43 7.81 
  4     K  9.54 3.67 0.00 1.73 1.74 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.11 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.43 1.55 7.81 
  5     K  8.52 4.40 0.00 1.78 1.75 0.00 1.82 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.39 1.60 7.81 
  6     K  8.33 4.12 0.00 1.69 1.64 0.00 1.79 0.00 0.00 1.74 0.00 0.00 3.05 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.35 1.37 7.81