NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  2     C  4.6636 8.4549 120.6349 56.8900 44.4789 174.0676
  3     C  4.8871 8.8654 123.4253 55.7231 36.5592 171.6231
  4     H  4.9453 8.6821 120.4791 53.4592 33.6063 172.0005
  5     P  4.2526 0.0000   0.0000 65.7559 31.4416 178.3504
  6     Q  3.9983 8.5225 118.3730 58.8089 29.0999 175.2686
  7     C  4.5551 8.1454 110.6505 55.2336 41.7382 174.0621
  8     G  3.6404 7.9875 106.7079 45.7108  0.0000 173.1035
  9     A  3.7251 7.8751 121.9879 52.6245 17.6192 177.4625
  10    A  4.7453 7.9633 123.6501 52.8453 19.8057 175.0266
  11    Y  5.1945 7.7339 117.7348 57.5746 41.0722 174.6342
  12    S  4.6295 8.6764 115.3068 57.5185 64.3718 174.5846
  13    C  4.4803 8.8072 121.8445 56.9487 41.1895 173.8421

  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     C  8.45 4.66 0.00 2.90 2.98 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  8.87 4.89 0.00 3.05 3.03 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     H  8.68 4.95 0.00 3.09 3.05 0.00 5.70 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  5     P  0.00 4.25 0.00 2.17 2.08 0.00 3.12 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.03 0.00 
  6     Q  8.52 4.00 0.00 2.02 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.38 0.00 0.00 0.00 0.00 0.00 2.32 2.34 0.00 
  7     C  8.15 4.56 0.00 3.12 3.13 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 
  8     G  7.99 3.64 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 0.00 
  9     A  7.88 3.73 1.29 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 
  10    A  7.96 4.75 1.22 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 
  11    Y  7.73 5.19 0.00 2.88 2.80 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 
  12    S  8.68 4.63 0.00 3.95 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 
  13    C  8.81 4.48 0.00 3.00 3.05 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