Getting the Right Output Means no Artefacts in Calculating Stuff 89 1LYS BB 1 8.954 3.227 3.434 1LYS SC1 2 8.911 3.029 3.193 1LYS SC2 3 8.656 3.142 3.071 1LYS SCD 4 8.652 3.131 3.074 2MET BB 5 8.974 3.281 3.752 2MET SC1 6 9.270 3.014 3.872 3LYS BB 7 8.899 3.586 3.760 3LYS SC1 8 9.197 3.680 3.744 3LYS SC2 9 9.318 3.546 3.998 3LYS SCD 10 9.326 3.551 4.003 4ALA BB 11 8.618 3.548 3.609 5VAL BB 12 8.518 3.383 3.876 5VAL SC1 13 8.568 3.126 3.841 6MET BB 14 8.570 3.601 4.099 6MET SC1 15 8.965 3.532 4.210 7ILE BB 16 8.372 3.822 4.004 7ILE SC1 17 8.521 4.013 3.845 8GLY BB 18 8.121 3.645 4.026 9ALA BB 19 8.175 3.565 4.326 10CYS BB 20 8.121 3.885 4.404 10CYS SC1 21 8.318 4.078 4.434 11PHE BB 22 7.832 3.933 4.290 11PHE SC1 23 7.901 3.956 3.966 11PHE SC2 24 7.792 3.757 3.887 11PHE SC3 25 7.937 3.817 3.727 12LEU BB 26 7.683 3.722 4.469 12LEU SC1 27 7.732 3.440 4.273 13ILE BB 28 7.745 3.855 4.741 13ILE SC1 29 7.976 3.724 4.855 14ASP BB 30 7.597 4.124 4.674 14ASP SC1 31 7.650 4.349 4.505 14ASP SCD 32 7.640 4.351 4.502 15PHE BB 33 7.305 4.010 4.636 15PHE SC1 34 7.326 3.842 4.354 15PHE SC2 35 7.301 3.626 4.459 15PHE SC3 36 7.374 3.587 4.252 16MET BB 37 7.264 3.895 4.931 16MET SC1 38 7.445 3.520 4.908 17PHE BB 39 7.280 4.164 5.099 17PHE SC1 40 7.603 4.226 5.073 17PHE SC2 41 7.585 4.415 4.925 17PHE SC3 42 7.798 4.347 4.914 18PHE BB 43 7.030 4.306 4.973 18PHE SC1 44 7.141 4.378 4.671 18PHE SC2 45 6.997 4.226 4.552 18PHE SC3 46 7.158 4.284 4.409 19GLU BB 47 6.812 4.095 5.064 19GLU SC1 48 6.881 3.738 4.877 19GLU SCD 49 6.871 3.742 4.878 20SER BB 50 6.845 4.128 5.375 20SER SC1 51 7.084 4.075 5.420 20SER SCD 52 7.095 4.068 5.418 20SER SCD 53 7.073 4.083 5.423 21THR BB 54 6.761 4.428 5.389 21THR SC1 55 6.977 4.546 5.286 21THR SCD 56 6.986 4.549 5.276 21THR SCD 57 6.967 4.543 5.296 22GLY BB 58 6.476 4.394 5.274 23SER BB 59 6.377 4.212 5.499 23SER SC1 60 6.522 4.012 5.506 23SER SCD 61 6.536 4.009 5.504 23SER SCD 62 6.509 4.015 5.508 24GLN BB 63 6.415 4.420 5.733 24GLN SC1 64 6.764 4.492 5.913 24GLN SCD 65 6.753 4.492 5.905 24GLN SCD 66 6.776 4.491 5.922 25GLU BB 67 6.213 4.642 5.629 25GLU SC1 68 6.348 4.801 5.278 25GLU SCD 69 6.349 4.812 5.279 26GLN BB 70 5.947 4.471 5.638 26GLN SC1 71 5.843 4.202 5.364 26GLN SCD 72 5.842 4.211 5.353 26GLN SCD 73 5.843 4.194 5.375 27LYS BB 74 5.941 4.418 5.946 27LYS SC1 75 6.069 4.128 5.964 27LYS SC2 76 5.821 3.966 6.028 27LYS SCD 77 5.831 3.961 6.028 28SER BB 78 5.920 4.718 6.029 28SER SC1 79 6.128 4.837 5.948 28SER SCD 80 6.116 4.831 5.952 28SER SCD 81 6.140 4.843 5.944 29GLY BB 82 5.653 4.780 5.885 30VAL BB 83 5.490 4.584 6.046 30VAL SC1 84 5.497 4.339 5.947 31TRP BB 85 5.573 4.735 6.320 31TRP SC1 86 5.842 4.556 6.378 31TRP SC2 87 5.864 4.345 6.380 31TRP SC3 88 6.144 4.561 6.371 31TRP SC4 89 6.176 4.340 6.363 10.00000 10.00000 10.00000