Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 3.178 8.820 6.177 1LYS SC1 2 3.371 8.639 6.348 1LYS SC2 3 3.402 8.399 6.163 1LYS SCD 4 3.400 8.392 6.155 2MET BB 5 2.894 8.969 6.141 2MET SC1 6 2.867 9.201 6.485 3LYS BB 7 2.884 8.989 5.827 3LYS SC1 8 3.012 9.275 5.822 3LYS SC2 9 2.809 9.438 5.993 3LYS SCD 10 2.819 9.443 5.991 4ALA BB 11 2.921 8.674 5.779 5VAL BB 12 2.624 8.637 5.916 5VAL SC1 13 2.654 8.598 6.175 6MET BB 14 2.452 8.825 5.728 6MET SC1 15 2.485 9.198 5.911 7ILE BB 16 2.488 8.676 5.457 7ILE SC1 17 2.704 8.803 5.312 8GLY BB 18 2.363 8.412 5.554 9ALA BB 19 2.097 8.547 5.655 10CYS BB 20 2.031 8.617 5.335 10CYS SC1 21 2.089 8.856 5.208 11PHE BB 22 2.037 8.331 5.203 11PHE SC1 23 2.365 8.281 5.192 11PHE SC2 24 2.384 8.100 5.349 11PHE SC3 25 2.590 8.186 5.329 12LEU BB 26 1.801 8.205 5.367 12LEU SC1 27 1.978 8.100 5.646 13ILE BB 28 1.580 8.397 5.266 13ILE SC1 29 1.546 8.608 5.460 14ASP0 BB 30 1.614 8.318 4.967 14ASP0 SC1 31 1.806 8.558 4.906 15PHE BB 32 1.533 8.010 4.988 15PHE SC1 33 1.790 7.880 5.147 15PHE SC2 34 1.666 7.836 5.349 15PHE SC3 35 1.881 7.815 5.402 16MET BB 36 1.235 8.050 5.094 16MET SC1 37 1.291 8.099 5.504 17PHE BB 38 1.106 8.200 4.846 17PHE SC1 39 1.251 8.495 4.879 17PHE SC2 40 1.397 8.477 4.689 17PHE SC3 41 1.477 8.644 4.814 18PHE BB 42 1.145 7.971 4.635 18PHE SC1 43 1.471 7.980 4.589 18PHE SC2 44 1.519 7.766 4.690 18PHE SC3 45 1.714 7.873 4.677 19GLU BB 46 0.965 7.752 4.776 19GLU SC1 47 1.135 7.646 5.133 19GLU SCD 48 1.125 7.648 5.138 20SER BB 49 0.690 7.905 4.763 20SER SC1 50 0.730 8.119 4.884 20SER SCD 51 0.730 8.132 4.879 20SER SCD 52 0.729 8.106 4.888 21THR BB 53 0.672 7.918 4.452 21THR SC1 54 0.854 8.105 4.398 21THR SCD 55 0.846 8.094 4.401 21THR SCD 56 0.863 8.115 4.395 22GLY BB 57 0.674 7.614 4.400 23SER BB 58 0.415 7.558 4.552 23SER SC1 59 0.444 7.633 4.785 23SER SCD 60 0.439 7.640 4.774 23SER SCD 61 0.450 7.627 4.796 24GLN BB 62 0.227 7.734 4.370 24GLN SC1 63 0.190 8.130 4.407 24GLN SCD 64 0.179 8.131 4.415 24GLN SCD 65 0.201 8.129 4.398 25GLU BB 66 0.269 7.578 4.097 25GLU SC1 67 0.657 7.614 3.974 25GLU SCD 68 0.650 7.610 3.967 26GLN BB 69 0.152 7.297 4.184 26GLN SC1 70 0.349 7.030 4.404 26GLN SCD 71 0.357 7.021 4.397 26GLN SCD 72 0.341 7.039 4.411 27LYS BB 73 -0.141 7.390 4.242 27LYS SC1 74 -0.135 7.430 4.557 27LYS SC2 75 -0.296 7.188 4.642 27LYS SCD 76 -0.288 7.196 4.644 28SER BB 77 -0.202 7.484 3.951 28SER SC1 78 -0.042 7.673 3.894 28SER SCD 79 -0.033 7.665 3.887 28SER SCD 80 -0.051 7.681 3.902 29GLY BB 81 -0.158 7.212 3.811 30VAL BB 82 -0.381 7.071 3.956 30VAL SC1 83 -0.307 6.973 4.189 31TRP BB 84 -0.595 7.287 3.843 31TRP SC1 85 -0.567 7.497 4.093 31TRP SC2 86 -0.578 7.460 4.302 31TRP SC3 87 -0.452 7.765 4.175 31TRP SC4 88 -0.451 7.729 4.396 10.00000 10.00000 10.00000