NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  3     S  4.4764 8.3344 115.4228 58.6321 63.4521 172.0745
  4     H  4.5259 8.2916 127.9288 54.1499 31.5792 173.7050
  5     P  4.3761 0.0000   0.0000 65.7139 32.2890 178.0289
  6     Q  3.7682 8.1200 117.7894 58.1762 28.8266 176.7149
  7     F  5.0467 7.6674 114.6842 56.9240 39.8271 174.9573
  8     E  4.2273 8.1102 124.7168 56.6427 29.5630 176.3437

  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   
  3     S  8.33 4.48 0.00 4.03 4.02 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 0.00 0.00 0.00 0.00 
  4     H  8.29 4.53 0.00 3.40 3.40 0.00 5.69 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  5     P  0.00 4.38 0.00 2.10 2.01 0.00 2.86 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.96 0.00 
  6     Q  8.12 3.77 0.00 1.54 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 7.33 0.00 0.00 0.00 0.00 0.00 1.63 2.06 0.00 
  7     F  7.67 5.05 0.00 3.11 2.94 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 
  8     E  8.11 4.23 0.00 2.14 2.10 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 2.41 2.25 0.00