NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  -1    P  4.3542 0.0000   0.0000 62.4182 33.3605 176.3693
  0     S  4.2297 7.9110 113.5944 57.1827 63.9017 171.0446
  1     Y  4.4317 8.8560 122.9999 55.0583 40.6315 173.6022
  3     P  4.0294 0.0000   0.0000 61.3893 31.7201 176.9984
  4     T  3.8092 7.7714 122.0435 64.3767 68.5209 172.4926

  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    P  0.00 4.35 0.00 2.21 2.26 0.00 3.74 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.97 0.00 
  0     S  7.91 4.23 0.00 4.13 3.96 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 
  1     Y  8.86 4.43 0.00 2.94 2.87 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 
  3     P  0.00 4.03 0.00 2.03 1.94 0.00 3.82 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.16 0.00 
  4     T  7.77 3.81 4.03 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 1.14 0.00 0.00