Getting the Right Output Means no Artefacts in Calculating Stuff 48 1LYS BB 1 7.309 8.455 0.984 1LYS SC1 2 7.534 8.431 0.764 1LYS SC2 3 7.589 8.132 0.772 1LYS SCD 4 7.589 8.140 0.779 2MET BB 5 7.208 8.571 1.263 2MET SC1 6 7.262 8.980 1.227 3LYS BB 7 6.989 8.358 1.333 3LYS SC1 8 6.756 8.522 1.208 3LYS SC2 9 6.770 8.785 1.373 3LYS SCD 10 6.776 8.779 1.366 4ALA BB 11 7.186 8.107 1.311 5VAL BB 12 7.338 8.225 1.575 5VAL SC1 13 7.535 8.383 1.502 6MET BB 14 7.097 8.239 1.777 6MET SC1 15 6.933 8.614 1.710 7ILE BB 16 7.026 7.937 1.796 7ILE SC1 17 6.810 7.880 1.613 8GLY BB 18 7.299 7.851 1.903 9ALA BB 19 7.297 8.052 2.143 10CYS BB 20 7.044 7.876 2.267 10CYS SC1 21 6.774 7.931 2.235 11PHE BB 22 7.168 7.589 2.290 11PHE SC1 23 7.161 7.496 1.974 11PHE SC2 24 7.398 7.488 1.928 11PHE SC3 25 7.296 7.500 1.730 12LEU BB 26 7.396 7.659 2.493 12LEU SC1 27 7.639 7.766 2.272 13ILE BB 28 7.215 7.746 2.726 13ILE SC1 29 7.187 8.032 2.724 14ASP0 BB 30 7.074 7.467 2.754 14ASP0 SC1 31 6.892 7.339 2.610 15PHE BB 32 7.325 7.293 2.830 15PHE SC1 33 7.498 7.282 2.553 15PHE SC2 34 7.677 7.419 2.638 15PHE SC3 35 7.703 7.412 2.416 16MET BB 36 7.401 7.440 3.101 16MET SC1 37 7.626 7.764 2.973 17PHE BB 38 7.142 7.379 3.273 17PHE SC1 39 6.926 7.575 3.125 17PHE SC2 40 6.797 7.402 3.017 17PHE SC3 41 6.745 7.593 2.913 18PHE BB 42 7.169 7.067 3.278 18PHE SC1 43 7.095 6.988 2.969 18PHE SC2 44 7.316 6.913 2.907 18PHE SC3 45 7.204 6.945 2.716 19GLU BB 46 7.415 7.109 3.415 19GLU SC1 47 7.739 7.215 3.202 19GLU SCD 48 7.747 7.207 3.204 9.00000 9.00000 9.00000