Getting the Right Output Means no Artefacts in Calculating Stuff 88 1LYS BB 1 -1.146 4.538 0.738 1LYS SC1 2 -1.285 4.692 0.501 1LYS SC2 3 -1.142 4.569 0.262 1LYS SCD 4 -1.134 4.563 0.256 2MET BB 5 -0.963 4.542 1.004 2MET SC1 6 -1.160 4.814 1.248 3LYS BB 7 -0.856 4.246 0.999 3LYS SC1 8 -1.086 4.140 1.183 3LYS SC2 9 -1.047 4.312 1.439 3LYS SCD 10 -1.057 4.307 1.438 4ALA BB 11 -0.731 4.267 0.704 5VAL BB 12 -0.515 4.481 0.831 5VAL SC1 13 -0.611 4.725 0.804 6MET BB 14 -0.391 4.304 1.062 6MET SC1 15 -0.644 4.377 1.384 7ILE BB 16 -0.262 4.077 0.892 7ILE SC1 17 -0.448 3.855 0.883 8GLY BB 18 -0.076 4.264 0.733 9ALA BB 19 0.051 4.395 0.990 10CYS BB 20 0.185 4.096 1.055 10CYS SC1 21 0.075 3.904 1.223 11PHE BB 22 0.350 4.039 0.794 11PHE SC1 23 0.104 3.956 0.587 11PHE SC2 24 0.113 4.142 0.435 11PHE SC3 25 -0.088 4.049 0.407 12LEU BB 26 0.546 4.284 0.816 12LEU SC1 27 0.349 4.525 0.661 13ILE BB 28 0.680 4.200 1.082 13ILE SC1 29 0.549 4.340 1.298 14ASP0 BB 30 0.789 3.930 0.970 14ASP0 SC1 31 0.544 3.766 1.079 15PHE BB 32 0.984 4.045 0.746 15PHE SC1 33 0.773 4.159 0.520 15PHE SC2 34 0.826 4.391 0.561 15PHE SC3 35 0.639 4.390 0.441 16MET BB 36 1.178 4.212 0.937 16MET SC1 37 0.969 4.570 0.987 17PHE BB 38 1.303 3.977 1.109 17PHE SC1 39 1.043 3.900 1.295 17PHE SC2 40 0.994 3.688 1.191 17PHE SC3 41 0.811 3.745 1.307 18PHE BB 42 1.444 3.824 0.873 18PHE SC1 43 1.185 3.696 0.716 18PHE SC2 44 1.205 3.829 0.516 18PHE SC3 45 1.000 3.741 0.511 19GLU BB 46 1.641 4.056 0.785 19GLU SC1 47 1.424 4.372 0.640 19GLU SCD 48 1.430 4.379 0.646 20SER BB 49 1.807 4.078 1.051 20SER SC1 50 1.639 4.129 1.227 20SER SCD 51 1.634 4.121 1.238 20SER SCD 52 1.644 4.137 1.217 21THR BB 53 1.923 3.788 1.045 21THR SC1 54 1.708 3.646 1.112 21THR SCD 55 1.719 3.654 1.107 21THR SCD 56 1.697 3.638 1.116 22GLY BB 57 2.073 3.813 0.776 23SER BB 58 2.261 4.035 0.868 23SER SC1 59 2.123 4.227 0.939 23SER SCD 60 2.129 4.217 0.946 23SER SCD 61 2.117 4.238 0.932 24GLN BB 62 2.402 3.871 1.098 24GLN SC1 63 2.246 3.819 1.462 24GLN SCD 64 2.252 3.830 1.469 24GLN SCD 65 2.240 3.809 1.455 25GLU BB 66 2.528 3.642 0.919 25GLU SC1 67 2.232 3.418 0.748 25GLU SCD 68 2.243 3.414 0.747 26GLN BB 69 2.719 3.821 0.741 26GLN SC1 70 2.598 4.040 0.431 26GLN SCD 71 2.598 4.034 0.419 26GLN SCD 72 2.598 4.047 0.443 27LYS BB 73 2.902 3.929 0.970 27LYS SC1 74 2.772 4.213 1.029 27LYS SC2 75 2.982 4.392 0.907 27LYS SCD 76 2.972 4.390 0.910 28SER BB 77 3.011 3.650 1.057 28SER SC1 78 2.814 3.510 1.136 28SER SCD 79 2.813 3.503 1.124 28SER SCD 80 2.815 3.517 1.148 29GLY BB 81 3.142 3.573 0.787 30VAL BB 82 3.339 3.800 0.788 30VAL SC1 83 3.240 4.023 0.687 31TRP BB 84 3.461 3.697 1.071 31TRP SC1 85 3.259 3.874 1.260 31TRP SC2 86 3.214 4.081 1.251 31TRP SC3 87 3.018 3.856 1.442 31TRP SC4 88 2.958 4.071 1.430 10.00000 10.00000 10.00000