NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     S  4.3885 8.3349 115.2905 57.9364 63.4390 173.6485
  2     R  4.0419 8.3829 126.6763 54.8790 30.8093 174.3610
  3     D  4.6711 8.1878 119.3511 54.4803 42.9508 174.5034
  4     H  4.8031 8.2358 117.7329 55.3547 31.2541 172.4736
  5     S  3.7879 8.6048 112.7618 59.5284 59.8448 172.7303
  6     R  4.1769 7.8923 115.2023 55.7924 30.2986 176.3300
  7     T  3.9696 8.1785 116.9423 63.0874 69.0148 172.8091
  8     P  4.5572 0.0000   0.0000 62.2976 32.4124 176.4803
  9     M  4.2117 8.3529 117.8293 55.8543 32.0128 176.6851

  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     S  8.33 4.39 0.00 3.85 3.85 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 
  2     R  8.38 4.04 0.00 1.93 1.86 0.00 3.43 0.00 0.00 3.19 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.63 0.00 
  3     D  8.19 4.67 0.00 2.62 2.56 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  8.24 4.80 0.00 3.23 3.22 0.00 5.91 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  5     S  8.60 3.79 0.00 3.92 3.98 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 
  6     R  7.89 4.18 0.00 1.91 2.09 0.00 3.04 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.65 0.00 
  7     T  8.18 3.97 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     P  0.00 4.56 0.00 2.04 2.00 0.00 3.66 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.10 0.00 
  9     M  8.35 4.21 0.00 2.00 1.97 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.52 0.00