Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 1.295 7.224 2.172 1LYS SC1 2 1.457 7.280 2.436 1LYS SC2 3 1.646 7.499 2.342 1LYS SCD 4 1.652 7.505 2.335 2MET BB 5 1.209 7.023 1.934 2MET SC1 6 1.056 6.697 2.140 3LYS BB 7 1.135 7.232 1.711 3LYS SC1 8 0.832 7.237 1.790 3LYS SC2 9 0.752 6.939 1.752 3LYS SCD 10 0.745 6.945 1.758 4ALA BB 11 1.420 7.381 1.717 5VAL BB 12 1.547 7.102 1.596 5VAL SC1 13 1.625 6.950 1.797 6MET BB 14 1.370 7.069 1.335 6MET SC1 15 1.040 6.855 1.469 7ILE BB 16 1.456 7.327 1.181 7ILE SC1 17 1.260 7.533 1.234 8GLY BB 18 1.755 7.252 1.168 9ALA BB 19 1.703 6.970 1.038 10CYS BB 20 1.593 7.134 0.768 10CYS SC1 21 1.327 7.193 0.714 11PHE BB 22 1.841 7.313 0.693 11PHE SC1 23 1.814 7.547 0.927 11PHE SC2 24 2.011 7.500 1.056 11PHE SC3 25 1.879 7.623 1.188 12LEU BB 26 2.044 7.079 0.638 12LEU SC1 27 2.156 7.027 0.963 13ILE BB 28 1.891 6.953 0.401 13ILE SC1 29 1.732 6.733 0.501 14ASP0 BB 30 1.905 7.209 0.224 14ASP0 SC1 31 1.621 7.308 0.313 15PHE BB 32 2.221 7.229 0.192 15PHE SC1 33 2.318 7.321 0.493 15PHE SC2 34 2.424 7.110 0.542 15PHE SC3 35 2.406 7.218 0.736 16MET BB 36 2.270 6.950 0.046 16MET SC1 37 2.285 6.682 0.365 17PHE BB 38 2.109 6.998 -0.224 17PHE SC1 39 1.800 6.985 -0.107 17PHE SC2 40 1.750 7.219 -0.130 17PHE SC3 41 1.595 7.135 0.007 18PHE BB 42 2.281 7.239 -0.331 18PHE SC1 43 2.192 7.479 -0.124 18PHE SC2 44 2.404 7.500 -0.013 18PHE SC3 45 2.255 7.605 0.117 19GLU BB 46 2.556 7.085 -0.356 19GLU SC1 47 2.685 6.973 0.016 19GLU SCD 48 2.687 6.962 0.012 20SER BB 49 2.470 6.872 -0.571 20SER SC1 50 2.278 6.751 -0.469 20SER SCD 51 2.264 6.751 -0.472 20SER SCD 52 2.291 6.751 -0.466 21THR BB 53 2.404 7.076 -0.798 21THR SC1 54 2.175 7.179 -0.710 21THR SCD 55 2.188 7.175 -0.713 21THR SCD 56 2.162 7.184 -0.706 22GLY BB 57 2.686 7.201 -0.820 23SER BB 58 2.825 6.942 -0.903 23SER SC1 59 2.788 6.775 -0.725 23SER SCD 60 2.782 6.777 -0.737 23SER SCD 61 2.795 6.772 -0.713 24GLN BB 62 2.665 6.898 -1.171 24GLN SC1 63 2.301 6.735 -1.189 24GLN SCD 64 2.304 6.722 -1.191 24GLN SCD 65 2.297 6.749 -1.186 25GLU BB 66 2.755 7.163 -1.321 25GLU SC1 67 2.612 7.491 -1.124 25GLU SCD 68 2.615 7.492 -1.134 26GLN BB 69 3.066 7.106 -1.336 26GLN SC1 70 3.318 7.155 -1.031 26GLN SCD 71 3.324 7.167 -1.030 26GLN SCD 72 3.312 7.142 -1.033 27LYS BB 73 3.053 6.849 -1.513 27LYS SC1 74 3.071 6.618 -1.295 27LYS SC2 75 3.354 6.523 -1.344 27LYS SCD 76 3.345 6.525 -1.337 28SER BB 77 2.923 6.988 -1.760 28SER SC1 78 2.697 7.078 -1.690 28SER SCD 79 2.701 7.091 -1.688 28SER SCD 80 2.692 7.064 -1.692 29GLY BB 81 3.149 7.193 -1.813 30VAL BB 82 3.360 6.986 -1.871 30VAL SC1 83 3.479 6.897 -1.653 31TRP BB 84 3.180 6.866 -2.113 31TRP SC1 85 3.018 6.647 -1.929 31TRP SC2 86 3.095 6.503 -1.793 31TRP SC3 87 2.751 6.588 -1.800 31TRP SC4 88 2.825 6.442 -1.647 10.00000 10.00000 10.00000