Getting the Right Output Means no Artefacts in Calculating Stuff 89 1LYS BB 1 7.959 6.713 6.706 1LYS SC1 2 7.880 6.573 6.436 1LYS SC2 3 7.583 6.525 6.482 1LYS SCD 4 7.586 6.514 6.481 2MET BB 5 8.130 6.715 6.981 2MET SC1 6 8.521 6.669 6.847 3LYS BB 7 7.949 6.904 7.155 3LYS SC1 8 8.109 7.161 7.077 3LYS SC2 9 8.395 7.090 7.176 3LYS SCD 10 8.401 7.098 7.180 4ALA BB 11 7.682 6.728 7.118 5VAL BB 12 7.835 6.495 7.295 5VAL SC1 13 7.961 6.332 7.130 6MET BB 14 7.902 6.659 7.557 6MET SC1 15 8.273 6.828 7.470 7ILE BB 16 7.613 6.725 7.653 7ILE SC1 17 7.546 6.991 7.559 8GLY BB 18 7.526 6.432 7.682 9ALA BB 19 7.768 6.353 7.868 10CYS BB 20 7.635 6.556 8.098 10CYS SC1 21 7.707 6.820 8.139 11PHE BB 22 7.346 6.435 8.134 11PHE SC1 23 7.203 6.548 7.857 11PHE SC2 24 7.168 6.340 7.740 11PHE SC3 25 7.154 6.501 7.586 12LEU BB 26 7.434 6.151 8.236 12LEU SC1 27 7.481 5.995 7.929 13ILE BB 28 7.574 6.247 8.495 13ILE SC1 29 7.857 6.268 8.443 14ASP BB 30 7.315 6.376 8.618 14ASP SC1 31 7.160 6.611 8.565 14ASP SCD 32 7.150 6.606 8.568 15PHE BB 33 7.138 6.116 8.641 15PHE SC1 34 7.067 6.045 8.328 15PHE SC2 35 7.202 5.846 8.323 15PHE SC3 36 7.154 5.894 8.111 16MET BB 37 7.325 5.953 8.843 16MET SC1 38 7.602 5.778 8.586 17PHE BB 39 7.315 6.144 9.096 17PHE SC1 40 7.500 6.393 8.985 17PHE SC2 41 7.322 6.554 8.959 17PHE SC3 42 7.495 6.633 8.842 18PHE BB 43 7.005 6.122 9.151 18PHE SC1 44 6.883 6.296 8.899 18PHE SC2 45 6.781 6.109 8.785 18PHE SC3 46 6.788 6.276 8.637 19GLU BB 47 6.995 5.811 9.208 19GLU SC1 48 7.094 5.607 8.867 19GLU SCD 49 7.085 5.604 8.873 20SER BB 50 7.180 5.805 9.462 20SER SC1 51 7.396 5.903 9.387 20SER SCD 52 7.406 5.904 9.378 20SER SCD 53 7.386 5.902 9.397 21THR BB 54 6.998 5.985 9.642 21THR SC1 55 7.040 6.224 9.534 21THR SCD 56 7.040 6.234 9.524 21THR SCD 57 7.041 6.215 9.544 22GLY BB 58 6.749 5.803 9.637 23SER BB 59 6.884 5.565 9.772 23SER SC1 60 7.077 5.497 9.632 23SER SCD 61 7.086 5.504 9.625 23SER SCD 62 7.067 5.490 9.640 24GLN BB 63 6.953 5.710 10.043 24GLN SC1 64 7.268 5.949 10.095 24GLN SCD 65 7.256 5.944 10.092 24GLN SCD 66 7.281 5.955 10.097 25GLU BB 67 6.656 5.776 10.135 25GLU SC1 68 6.484 6.039 9.874 25GLU SCD 69 6.480 6.048 9.879 26GLN BB 70 6.547 5.480 10.161 26GLN SC1 71 6.436 5.253 9.853 26GLN SCD 72 6.426 5.261 9.848 26GLN SCD 73 6.447 5.245 9.858 27LYS BB 74 6.740 5.384 10.388 27LYS SC1 75 6.966 5.235 10.223 27LYS SC2 76 6.898 4.948 10.291 27LYS SCD 77 6.907 4.950 10.284 28SER BB 78 6.642 5.590 10.601 28SER SC1 79 6.691 5.823 10.514 28SER SCD 80 6.687 5.811 10.519 28SER SCD 81 6.694 5.836 10.509 29GLY BB 82 6.346 5.499 10.610 30VAL BB 83 6.407 5.221 10.709 30VAL SC1 84 6.462 5.052 10.515 31TRP BB 85 6.554 5.344 10.971 31TRP SC1 86 6.853 5.360 10.837 31TRP SC2 87 6.962 5.209 10.734 31TRP SC3 88 7.060 5.550 10.723 31TRP SC4 89 7.174 5.399 10.604 10.00000 10.00000 10.00000