NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     S  4.4027 8.3349 115.2904 57.9054 63.5640 173.5551
  2     R  3.9833 8.3289 126.1019 55.0140 30.6887 174.5271
  3     D  4.6975 8.2080 120.2875 54.4217 43.0803 174.1039
  4     H  4.6289 8.4457 115.9034 55.4682 30.8370 172.8043
  5     S  3.6880 8.5622 112.6259 59.6157 59.8543 172.8157
  6     R  4.1877 7.7842 118.2985 55.9565 30.9423 175.4142
  7     T  4.1711 8.1697 119.3437 62.2064 69.1662 173.3678
  8     P  4.4544 0.0000   0.0000 62.7319 32.1288 176.2216
  9     M  4.2250 8.4097 117.7013 55.8336 31.9024 176.5325

  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 4.40 0.00 3.85 3.84 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  8.33 3.98 0.00 1.93 1.86 0.00 3.43 0.00 0.00 3.19 7.37 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  8.21 4.70 0.00 2.65 2.58 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  8.45 4.63 0.00 3.27 3.21 0.00 5.74 0.00 0.00 0.00 0.00 6.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  5     S  8.56 3.69 0.00 3.91 3.95 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  7.78 4.19 0.00 1.76 1.82 0.00 3.39 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 0.00 
  7     T  8.17 4.17 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 4.45 0.00 2.17 2.05 0.00 3.76 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 1.98 1.99 0.00 
  9     M  8.41 4.23 0.00 2.03 2.02 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.53 0.00