Getting the Right Output Means no Artefacts in Calculating Stuff 71 1LYS BB 1 8.653 3.644 3.986 1LYS SC1 2 8.596 3.361 3.860 1LYS SC2 3 8.336 3.417 3.711 2MET BB 4 8.689 3.832 4.246 2MET SC1 5 8.987 3.636 4.460 3LYS BB 6 8.618 4.111 4.121 3LYS SC1 7 8.916 4.179 4.054 3LYS SC2 8 9.048 4.167 4.336 4ALA BB 9 8.329 4.020 4.013 5VAL BB 10 8.241 3.993 4.329 5VAL SC1 11 8.286 3.746 4.410 6MET BB 12 8.306 4.286 4.431 6MET SC1 13 8.705 4.260 4.546 7ILE BB 14 8.106 4.448 4.255 7ILE SC1 15 8.249 4.545 4.022 8GLY BB 16 7.854 4.308 4.363 9ALA BB 17 7.922 4.366 4.665 10CYS BB 18 7.876 4.690 4.594 10CYS SC1 19 8.077 4.869 4.528 11PHE BB 20 7.582 4.692 4.482 11PHE SC1 21 7.636 4.567 4.179 11PHE SC2 22 7.521 4.356 4.201 11PHE SC3 23 7.658 4.335 4.026 12LEU BB 24 7.439 4.587 4.742 12LEU SC1 25 7.476 4.245 4.690 13ILE BB 26 7.516 4.824 4.925 13ILE SC1 27 7.751 4.750 5.076 14ASP BB 28 7.368 5.040 4.751 14ASP SC1 29 7.416 5.165 4.498 15PHE BB 30 7.073 4.930 4.778 15PHE SC1 31 7.079 4.655 4.599 15PHE SC2 32 7.056 4.509 4.790 15PHE SC3 33 7.119 4.380 4.620 16MET BB 34 7.045 4.959 5.095 16MET SC1 35 7.221 4.608 5.234 17PHE BB 36 7.074 5.274 5.126 17PHE SC1 37 7.395 5.307 5.063 17PHE SC2 38 7.373 5.412 4.847 17PHE SC3 39 7.584 5.340 4.859 18PHE BB 40 6.819 5.354 4.959 18PHE SC1 41 6.916 5.281 4.653 18PHE SC2 42 6.765 5.097 4.619 18PHE SC3 43 6.920 5.080 4.459 19GLU BB 44 6.603 5.213 5.143 19GLU SC1 45 6.659 4.807 5.132 20SER BB 46 6.652 5.378 5.406 20SER SC1 47 6.892 5.344 5.460 21THR BB 48 6.572 5.656 5.288 21THR SC1 49 6.784 5.709 5.135 22GLY BB 50 6.282 5.584 5.212 23SER BB 51 6.192 5.524 5.497 23SER SC1 52 6.334 5.343 5.586 24GLN BB 53 6.243 5.812 5.614 24GLN SC1 54 6.601 5.945 5.729 25GLU BB 55 6.039 5.972 5.430 25GLU SC1 56 6.159 5.954 5.040 26GLN BB 57 5.771 5.831 5.523 26GLN SC1 58 5.651 5.472 5.400 27LYS BB 59 5.780 5.920 5.823 27LYS SC1 60 5.905 5.664 5.963 27LYS SC2 61 5.659 5.555 6.101 28SER BB 62 5.766 6.226 5.765 28SER SC1 63 5.972 6.290 5.631 29GLY BB 64 5.494 6.227 5.619 30VAL BB 65 5.336 6.127 5.856 30VAL SC1 66 5.335 5.864 5.875 31TRP BB 67 5.434 6.382 6.031 31TRP SC1 68 5.703 6.238 6.152 31TRP SC2 69 5.723 6.049 6.247 31TRP SC3 70 6.005 6.230 6.132 31TRP SC4 71 6.034 6.027 6.222 10.00000 10.00000 10.00000