Getting the Right Output Means no Artefacts in Calculating Stuff 89 1LYS BB 1 7.641 0.015 5.679 1LYS SC1 2 7.711 -0.267 5.801 1LYS SC2 3 7.516 -0.276 6.035 1LYS SCD 4 7.525 -0.278 6.041 2MET BB 5 7.729 0.316 5.602 2MET SC1 6 8.068 0.257 5.369 3LYS BB 7 7.447 0.455 5.599 3LYS SC1 8 7.408 0.410 5.291 3LYS SC2 9 7.654 0.559 5.174 3LYS SCD 10 7.652 0.564 5.164 4ALA BB 11 7.370 0.368 5.898 5VAL BB 12 7.612 0.568 5.998 5VAL SC1 13 7.835 0.429 6.018 6MET BB 14 7.519 0.840 5.864 6MET SC1 15 7.694 0.824 5.487 7ILE BB 16 7.248 0.881 6.012 7ILE SC1 17 7.036 0.777 5.844 8GLY BB 18 7.372 0.891 6.294 9ALA BB 19 7.578 1.118 6.221 10CYS BB 20 7.315 1.321 6.183 10CYS SC1 21 7.189 1.376 5.942 11PHE BB 22 7.175 1.302 6.464 11PHE SC1 23 7.032 1.003 6.436 11PHE SC2 24 7.158 0.881 6.600 11PHE SC3 25 7.063 0.728 6.469 12LEU BB 26 7.413 1.417 6.635 12LEU SC1 27 7.592 1.123 6.684 13ILE BB 28 7.418 1.697 6.505 13ILE SC1 29 7.622 1.699 6.300 14ASP BB 30 7.125 1.771 6.590 14ASP SC1 31 6.863 1.692 6.507 14ASP SCD 32 6.858 1.693 6.517 15PHE BB 33 7.161 1.759 6.904 15PHE SC1 34 7.197 1.438 6.963 15PHE SC2 35 7.429 1.457 7.026 15PHE SC3 36 7.391 1.240 6.994 16MET BB 37 7.379 1.991 6.931 16MET SC1 38 7.735 1.789 6.853 17PHE BB 39 7.212 2.239 6.826 17PHE SC1 40 7.201 2.166 6.505 17PHE SC2 41 6.967 2.108 6.495 17PHE SC3 42 7.060 2.026 6.309 18PHE BB 43 6.989 2.235 7.049 18PHE SC1 44 6.819 1.966 6.965 18PHE SC2 45 6.880 1.834 7.157 18PHE SC3 46 6.797 1.691 7.007 19GLU BB 47 7.178 2.288 7.297 19GLU SC1 48 7.432 1.970 7.345 19GLU SCD 49 7.426 1.974 7.353 20SER BB 50 7.284 2.572 7.215 20SER SC1 51 7.391 2.539 6.992 20SER SCD 52 7.399 2.532 6.984 20SER SCD 53 7.383 2.547 7.001 21THR BB 54 7.007 2.716 7.219 21THR SC1 55 6.896 2.619 6.998 21THR SCD 56 6.891 2.609 6.989 21THR SCD 57 6.901 2.629 7.006 22GLY BB 58 6.942 2.664 7.517 23SER BB 59 7.180 2.820 7.626 23SER SC1 60 7.387 2.718 7.535 23SER SCD 61 7.391 2.712 7.523 23SER SCD 62 7.383 2.724 7.548 24GLN BB 63 7.099 3.100 7.507 24GLN SC1 64 7.169 3.211 7.129 24GLN SCD 65 7.164 3.206 7.141 24GLN SCD 66 7.175 3.215 7.117 25GLU BB 67 6.823 3.135 7.659 25GLU SC1 68 6.558 2.849 7.539 25GLU SCD 69 6.549 2.854 7.535 26GLN BB 70 6.934 3.139 7.956 26GLN SC1 71 7.042 2.814 8.160 26GLN SCD 72 7.029 2.808 8.160 26GLN SCD 73 7.054 2.821 8.160 27LYS BB 74 7.108 3.397 7.933 27LYS SC1 75 7.397 3.276 7.880 27LYS SC2 76 7.525 3.328 8.148 27LYS SCD 77 7.532 3.323 8.140 28SER BB 78 6.872 3.589 7.868 28SER SC1 79 6.767 3.514 7.650 28SER SCD 80 6.771 3.518 7.662 28SER SCD 81 6.762 3.510 7.637 29GLY BB 82 6.710 3.543 8.128 30VAL BB 83 6.925 3.650 8.311 30VAL SC1 84 7.103 3.468 8.379 31TRP BB 85 6.918 3.935 8.157 31TRP SC1 86 7.148 3.859 7.936 31TRP SC2 87 7.341 3.777 7.966 31TRP SC3 88 7.192 3.787 7.645 31TRP SC4 89 7.392 3.690 7.670 10.00000 10.00000 10.00000