NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  -1    S  4.3768 8.3349 115.2886 57.5168 64.4787 173.3338
  0     H  4.7209 7.6275 116.6457 53.0419 31.7784 172.5141
  1     M  4.1656 8.9510 123.4390 55.4905 32.9741 175.8418
  2     A  4.6826 8.2967 126.1495 50.2977 22.4627 175.3356
  3     E  4.5505 8.5196 120.1392 55.0148 32.4130 176.3225
  4     I  4.0147 8.1619 111.7097 61.4873 37.9548 175.2621

  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 4.38 0.00 3.85 3.93 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     H  7.63 4.72 0.00 3.24 3.17 0.00 5.76 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  1     M  8.95 4.17 0.00 2.02 2.05 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.54 0.00 
  2     A  8.30 4.68 1.19 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 
  3     E  8.52 4.55 0.00 2.08 2.01 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 2.22 2.28 0.00 
  4     I  8.16 4.01 1.87 0.00 0.00 0.86 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 0.65 0.91 0.00 0.00