Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 5.868 8.230 2.736 1LYS SC1 2 5.834 8.383 2.462 1LYS SC2 3 5.923 8.663 2.543 1LYS SCD 4 5.925 8.672 2.550 2MET BB 5 5.740 8.065 2.981 2MET SC1 6 5.541 7.754 2.790 3LYS BB 7 5.956 8.121 3.202 3LYS SC1 8 6.118 7.861 3.138 3LYS SC2 9 5.903 7.640 3.186 3LYS SCD 10 5.912 7.637 3.180 4ALA BB 11 5.935 8.441 3.180 5VAL BB 12 5.631 8.411 3.301 5VAL SC1 13 5.461 8.389 3.101 6MET BB 14 5.693 8.257 3.571 6MET SC1 15 5.681 7.857 3.457 7ILE BB 16 5.868 8.471 3.715 7ILE SC1 17 6.146 8.407 3.666 8GLY BB 18 5.650 8.688 3.716 9ALA BB 19 5.434 8.505 3.855 10CYS BB 20 5.630 8.509 4.126 10CYS SC1 21 5.818 8.316 4.191 11PHE BB 22 5.655 8.817 4.185 11PHE SC1 23 5.870 8.904 3.948 11PHE SC2 24 5.728 9.041 3.811 11PHE SC3 25 5.902 8.985 3.682 12LEU BB 26 5.349 8.873 4.236 12LEU SC1 27 5.248 8.925 3.907 13ILE BB 28 5.319 8.689 4.483 13ILE SC1 29 5.214 8.435 4.395 14ASP0 BB 30 5.530 8.843 4.653 14ASP0 SC1 31 5.762 8.646 4.575 15PHE BB 32 5.384 9.125 4.670 15PHE SC1 33 5.413 9.239 4.363 15PHE SC2 34 5.178 9.219 4.313 15PHE SC3 35 5.281 9.249 4.118 16MET BB 36 5.119 9.029 4.820 16MET SC1 37 4.884 8.887 4.506 17PHE BB 38 5.242 8.931 5.095 17PHE SC1 39 5.391 8.654 4.994 17PHE SC2 40 5.618 8.734 5.013 17PHE SC3 41 5.626 8.551 4.885 18PHE BB 42 5.358 9.208 5.189 18PHE SC1 43 5.612 9.245 4.981 18PHE SC2 44 5.519 9.432 4.859 18PHE SC3 45 5.687 9.352 4.735 19GLU BB 46 5.084 9.365 5.205 19GLU SC1 47 4.923 9.398 4.830 19GLU SCD 48 4.913 9.394 4.833 20SER BB 49 4.946 9.192 5.428 20SER SC1 50 4.942 8.960 5.338 20SER SCD 51 4.950 8.948 5.342 20SER SCD 52 4.935 8.972 5.334 21THR BB 53 5.153 9.253 5.654 21THR SC1 54 5.360 9.106 5.573 21THR SCD 55 5.350 9.115 5.577 21THR SCD 56 5.371 9.097 5.570 22GLY BB 57 5.114 9.559 5.660 23SER BB 58 4.820 9.548 5.742 23SER SC1 59 4.697 9.421 5.569 23SER SCD 60 4.702 9.418 5.581 23SER SCD 61 4.691 9.425 5.557 24GLN BB 62 4.864 9.403 6.018 24GLN SC1 63 4.913 9.008 6.056 24GLN SCD 64 4.900 9.004 6.059 24GLN SCD 65 4.927 9.012 6.054 25GLU BB 66 5.044 9.624 6.157 25GLU SC1 67 5.399 9.661 5.960 25GLU SCD 68 5.398 9.666 5.970 26GLN BB 69 4.834 9.861 6.159 26GLN SC1 70 4.746 10.086 5.842 26GLN SCD 71 4.754 10.097 5.840 26GLN SCD 72 4.738 10.075 5.844 27LYS BB 73 4.619 9.726 6.342 27LYS SC1 74 4.414 9.612 6.129 27LYS SC2 75 4.186 9.806 6.167 27LYS SCD 76 4.191 9.799 6.161 28SER BB 77 4.804 9.700 6.592 28SER SC1 78 4.999 9.549 6.530 28SER SCD 79 5.007 9.560 6.528 28SER SCD 80 4.990 9.539 6.533 29GLY BB 81 4.863 10.001 6.630 30VAL BB 82 4.576 10.078 6.682 30VAL SC1 83 4.439 10.123 6.462 31TRP BB 84 4.565 9.874 6.935 31TRP SC1 85 4.463 9.614 6.764 31TRP SC2 86 4.301 9.598 6.628 31TRP SC3 87 4.551 9.348 6.649 31TRP SC4 88 4.389 9.328 6.496 10.00000 10.00000 10.00000