Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 5.036 3.495 4.978 1LYS SC1 2 5.272 3.587 4.791 1LYS SC2 3 5.428 3.326 4.765 1LYS SCD 4 5.431 3.316 4.767 2MET BB 5 4.876 3.517 5.258 2MET SC1 6 4.787 3.922 5.283 3LYS BB 7 4.742 3.233 5.265 3LYS SC1 8 4.478 3.333 5.129 3LYS SC2 9 4.384 3.552 5.330 3LYS SCD 10 4.379 3.552 5.320 4ALA BB 11 5.018 3.071 5.235 5VAL BB 12 5.095 3.185 5.535 5VAL SC1 13 5.228 3.411 5.508 6MET BB 14 4.846 3.080 5.700 6MET SC1 15 4.568 3.387 5.660 7ILE BB 16 4.886 2.773 5.666 7ILE SC1 17 4.719 2.685 5.446 8GLY BB 18 5.163 2.766 5.798 9ALA BB 19 5.068 2.910 6.061 10CYS BB 20 4.884 2.638 6.123 10CYS SC1 21 4.616 2.609 6.058 11PHE BB 22 5.100 2.410 6.122 11PHE SC1 23 5.152 2.381 5.796 11PHE SC2 24 5.378 2.461 5.782 11PHE SC3 25 5.296 2.473 5.575 12LEU BB 26 5.271 2.517 6.364 12LEU SC1 27 5.477 2.737 6.191 13ILE BB 28 5.050 2.493 6.579 13ILE SC1 29 4.925 2.752 6.609 14ASP0 BB 30 5.014 2.186 6.544 14ASP0 SC1 31 4.773 2.218 6.346 15PHE BB 32 5.306 2.093 6.633 15PHE SC1 33 5.492 2.192 6.381 15PHE SC2 34 5.604 2.364 6.508 15PHE SC3 35 5.649 2.405 6.293 16MET BB 36 5.300 2.206 6.931 16MET SC1 37 5.407 2.605 6.877 17PHE BB 38 5.065 2.032 7.054 17PHE SC1 39 4.808 2.171 6.902 17PHE SC2 40 4.758 1.987 6.754 17PHE SC3 41 4.651 2.165 6.671 18PHE BB 42 5.202 1.750 7.018 18PHE SC1 43 5.185 1.711 6.692 18PHE SC2 44 5.422 1.726 6.651 18PHE SC3 45 5.323 1.753 6.453 19GLU BB 46 5.452 1.801 7.205 19GLU SC1 47 5.687 2.094 7.041 19GLU SCD 48 5.687 2.099 7.051 20SER BB 49 5.299 1.846 7.476 20SER SC1 50 5.145 2.036 7.432 20SER SCD 51 5.131 2.037 7.431 20SER SCD 52 5.159 2.036 7.434 21THR BB 53 5.170 1.561 7.491 21THR SC1 54 4.982 1.580 7.304 21THR SCD 55 4.993 1.579 7.312 21THR SCD 56 4.971 1.581 7.295 22GLY BB 57 5.434 1.401 7.496 23SER BB 58 5.536 1.521 7.758 23SER SC1 59 5.552 1.766 7.729 23SER SCD 60 5.542 1.758 7.734 23SER SCD 61 5.562 1.774 7.723 24GLN BB 62 5.300 1.418 7.940 24GLN SC1 63 4.944 1.598 7.967 24GLN SCD 64 4.946 1.606 7.979 24GLN SCD 65 4.942 1.590 7.956 25GLU BB 66 5.345 1.106 7.899 25GLU SC1 67 5.276 1.005 7.509 25GLU SCD 68 5.277 0.997 7.517 26GLN BB 69 5.635 1.084 8.024 26GLN SC1 70 5.970 1.189 7.836 26GLN SCD 71 5.976 1.179 7.828 26GLN SCD 72 5.963 1.199 7.843 27LYS BB 73 5.563 1.172 8.315 27LYS SC1 74 5.642 1.480 8.311 27LYS SC2 75 5.893 1.470 8.479 27LYS SCD 76 5.887 1.474 8.471 28SER BB 77 5.366 0.937 8.371 28SER SC1 78 5.174 0.953 8.206 28SER SCD 79 5.179 0.944 8.197 28SER SCD 80 5.168 0.963 8.214 29GLY BB 81 5.568 0.706 8.333 30VAL BB 82 5.747 0.789 8.561 30VAL SC1 83 5.925 0.970 8.491 31TRP BB 84 5.498 0.764 8.768 31TRP SC1 85 5.397 1.074 8.737 31TRP SC2 86 5.508 1.254 8.751 31TRP SC3 87 5.181 1.248 8.616 31TRP SC4 88 5.296 1.440 8.618 10.00000 10.00000 10.00000