Getting the Right Output Means no Artefacts in Calculating Stuff 71 1LYS BB 1 9.451 6.755 5.214 1LYS SC1 2 9.295 6.901 5.445 1LYS SC2 3 9.010 6.887 5.339 2MET BB 4 9.671 6.761 4.978 2MET SC1 5 10.013 6.895 5.173 3LYS BB 6 9.564 6.525 4.799 3LYS SC1 7 9.747 6.312 4.937 3LYS SC2 8 10.031 6.429 4.884 4ALA BB 9 9.270 6.649 4.764 5VAL BB 10 9.412 6.890 4.589 5VAL SC1 11 9.473 7.088 4.752 6MET BB 12 9.559 6.718 4.367 6MET SC1 13 9.928 6.633 4.541 7ILE BB 14 9.312 6.589 4.229 7ILE SC1 15 9.273 6.325 4.342 8GLY BB 16 9.183 6.856 4.147 9ALA BB 17 9.440 6.963 4.000 10CYS BB 18 9.394 6.718 3.778 10CYS SC1 19 9.517 6.469 3.785 11PHE BB 20 9.102 6.776 3.675 11PHE SC1 21 8.927 6.663 3.933 11PHE SC2 22 8.834 6.870 4.013 11PHE SC3 23 8.816 6.724 4.182 12LEU BB 24 9.158 7.061 3.554 12LEU SC1 25 9.115 7.251 3.842 13ILE BB 26 9.362 6.971 3.340 13ILE SC1 27 9.629 7.010 3.445 14ASP BB 28 9.160 6.783 3.189 14ASP SC1 29 9.040 6.529 3.243 15PHE BB 30 8.949 7.001 3.101 15PHE SC1 31 8.805 7.084 3.384 15PHE SC2 32 8.900 7.306 3.388 15PHE SC3 33 8.819 7.270 3.592 16MET BB 34 9.142 7.177 2.918 16MET SC1 35 9.327 7.426 3.196 17PHE BB 36 9.217 6.965 2.694 17PHE SC1 37 9.416 6.768 2.867 17PHE SC2 38 9.266 6.580 2.881 17PHE SC3 39 9.423 6.547 3.037 18PHE BB 40 8.926 6.922 2.581 18PHE SC1 41 8.787 6.752 2.826 18PHE SC2 42 8.633 6.924 2.894 18PHE SC3 43 8.639 6.776 3.062 19GLU BB 44 8.874 7.218 2.484 19GLU SC1 45 8.865 7.469 2.808 20SER BB 46 9.103 7.236 2.268 20SER SC1 47 9.313 7.190 2.393 21THR BB 48 8.995 7.009 2.083 21THR SC1 49 9.055 6.793 2.227 22GLY BB 50 8.722 7.139 2.019 23SER BB 51 8.839 7.385 1.881 23SER SC1 52 8.985 7.502 2.044 24GLN BB 53 8.985 7.232 1.648 24GLN SC1 54 9.341 7.054 1.686 25GLU BB 55 8.730 7.101 1.513 25GLU SC1 56 8.556 6.834 1.770 26GLN BB 57 8.579 7.367 1.430 26GLN SC1 58 8.370 7.595 1.681 27LYS BB 59 8.794 7.477 1.232 27LYS SC1 60 8.953 7.682 1.415 27LYS SC2 61 8.852 7.943 1.299 28SER BB 62 8.778 7.237 1.033 28SER SC1 63 8.848 7.027 1.157 29GLY BB 64 8.480 7.267 0.958 30VAL BB 65 8.510 7.542 0.836 30VAL SC1 66 8.495 7.735 1.015 31TRP BB 67 8.727 7.426 0.624 31TRP SC1 68 8.991 7.481 0.812 31TRP SC2 69 9.049 7.659 0.912 31TRP SC3 70 9.199 7.346 0.984 31TRP SC4 71 9.259 7.527 1.102 10.00000 10.00000 10.00000