NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     S  4.3710 8.3344 115.2885 57.6268 63.0720 173.2658
  2     I  3.5455 8.2817 128.3482 59.8343 38.4066 173.7762
  3     I  3.5487 8.0586 125.9381 61.0002 39.1909 174.2285
  4     N  4.5328 8.1979 123.1557 52.5864 39.1980 174.8675
  5     F  4.3847 8.6059 124.7087 57.0749 40.0092 174.6003
  6     E  4.5713 8.5505 124.3860 54.2671 30.9403 176.0171
  7     K  4.0116 8.5153 123.8696 56.9301 32.7640 177.0446
  8     L  4.2212 8.4141 121.2406 55.1138 41.6800 176.7971

  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 4.37 0.00 3.84 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     I  8.28 3.55 1.91 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.09 0.96 0.00 0.00 
  3     I  8.06 3.55 1.59 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.74 -0.18 0.00 0.00 
  4     N  8.20 4.53 0.00 2.65 2.67 0.00 0.00 7.07 7.02 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     F  8.61 4.38 0.00 3.12 2.96 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     E  8.55 4.57 0.00 1.93 1.89 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 2.26 2.41 0.00 
  7     K  8.52 4.01 0.00 1.80 1.76 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.47 1.50 7.81 
  8     L  8.41 4.22 0.00 1.63 1.57 0.90 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00