NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     M  4.4562 8.2893 120.3275 55.6375 33.4528 175.0041
  2     H  4.6664 8.5301 117.6942 53.8600 31.0591 173.1889
  3     R  4.2265 8.7051 119.0147 53.9383 32.4426 174.0596
  4     P  4.1831 0.0000   0.0000 62.7697 32.0571 176.5502
  5     Y  4.4142 8.3041 118.3002 58.4685 37.8694 175.5551

  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     M  8.29 4.46 0.00 2.01 2.06 0.00 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.49 0.00 
  2     H  8.53 4.67 0.00 3.26 3.27 0.00 5.48 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  3     R  8.71 4.23 0.00 1.60 1.73 0.00 3.31 0.00 0.00 3.12 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.51 0.00 
  4     P  0.00 4.18 0.00 1.99 2.00 0.00 3.51 0.00 0.00 3.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.07 0.00 
  5     Y  8.30 4.41 0.00 2.99 2.79 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