Getting the Right Output Means no Artefacts in Calculating Stuff 89 1LYS BB 1 6.901 2.248 1.603 1LYS SC1 2 6.795 2.383 1.867 1LYS SC2 3 6.971 2.632 1.878 1LYS SCD 4 6.974 2.627 1.887 2MET BB 5 7.046 2.000 1.454 2MET SC1 6 6.816 1.674 1.572 3LYS BB 7 7.153 2.147 1.198 3LYS SC1 8 6.900 2.076 1.028 3LYS SC2 9 6.903 1.765 1.038 3LYS SCD 10 6.899 1.760 1.029 4ALA BB 11 7.318 2.370 1.362 5VAL BB 12 7.513 2.124 1.462 5VAL SC1 13 7.421 2.030 1.690 6MET BB 14 7.605 2.008 1.182 6MET SC1 15 7.309 1.729 1.094 7ILE BB 16 7.757 2.256 1.070 7ILE SC1 17 7.576 2.402 0.898 8GLY BB 18 7.963 2.268 1.299 9ALA BB 19 8.052 1.968 1.267 10CYS BB 20 8.177 2.055 0.969 10CYS SC1 21 8.046 2.028 0.726 11PHE BB 22 8.377 2.285 1.046 11PHE SC1 23 8.162 2.532 1.101 11PHE SC2 24 8.192 2.560 1.338 11PHE SC3 25 7.997 2.657 1.287 12LEU BB 26 8.567 2.113 1.229 12LEU SC1 27 8.393 2.140 1.529 13ILE BB 28 8.663 1.918 1.010 13ILE SC1 29 8.503 1.678 1.025 14ASP BB 30 8.792 2.141 0.830 14ASP SC1 31 8.692 2.349 0.661 14ASP SCD 32 8.700 2.356 0.663 15PHE BB 33 9.011 2.245 1.033 15PHE SC1 34 8.834 2.401 1.262 15PHE SC2 35 8.880 2.238 1.434 15PHE SC3 36 8.710 2.362 1.509 16MET BB 37 9.176 1.973 1.062 16MET SC1 38 8.961 1.768 1.354 17PHE BB 39 9.278 1.937 0.763 17PHE SC1 40 8.994 1.853 0.618 17PHE SC2 41 8.961 2.058 0.496 17PHE SC3 42 8.764 1.952 0.496 18PHE BB 43 9.451 2.200 0.747 18PHE SC1 44 9.216 2.431 0.738 18PHE SC2 45 9.263 2.526 0.954 18PHE SC3 46 9.061 2.601 0.896 19GLU BB 47 9.657 2.128 0.976 19GLU SC1 48 9.461 2.109 1.335 19GLU SCD 49 9.470 2.115 1.334 20SER BB 50 9.784 1.873 0.845 20SER SC1 51 9.593 1.717 0.807 20SER SCD 52 9.581 1.712 0.811 20SER SCD 53 9.605 1.723 0.803 21THR BB 54 9.901 2.016 0.593 21THR SC1 55 9.680 2.061 0.452 21THR SCD 56 9.667 2.067 0.450 21THR SCD 57 9.692 2.056 0.455 22GLY BB 58 10.087 2.212 0.744 23SER BB 59 10.259 1.995 0.872 23SER SC1 60 10.112 1.850 1.008 23SER SCD 61 10.099 1.845 1.007 23SER SCD 62 10.125 1.855 1.009 24GLN BB 63 10.368 1.871 0.603 24GLN SC1 64 10.163 1.610 0.379 24GLN SCD 65 10.169 1.622 0.385 24GLN SCD 66 10.157 1.599 0.374 25GLU BB 67 10.519 2.127 0.493 25GLU SC1 68 10.251 2.425 0.413 25GLU SCD 69 10.251 2.428 0.402 26GLN BB 70 10.732 2.160 0.725 26GLN SC1 71 10.653 2.319 1.082 26GLN SCD 72 10.650 2.332 1.077 26GLN SCD 73 10.657 2.306 1.086 27LYS BB 74 10.880 1.888 0.684 27LYS SC1 75 10.742 1.704 0.903 27LYS SC2 76 10.967 1.687 1.105 27LYS SCD 77 10.958 1.682 1.107 28SER BB 78 10.977 1.949 0.394 28SER SC1 79 10.773 1.979 0.247 28SER SCD 80 10.784 1.978 0.255 28SER SCD 81 10.761 1.980 0.240 29GLY BB 82 11.145 2.200 0.460 30VAL BB 83 11.339 2.056 0.640 30VAL SC1 84 11.255 2.036 0.888 31TRP BB 85 11.421 1.858 0.396 31TRP SC1 86 11.194 1.630 0.461 31TRP SC2 87 11.150 1.533 0.645 31TRP SC3 88 10.931 1.515 0.367 31TRP SC4 89 10.872 1.419 0.561 10.00000 10.00000 10.00000