Getting the Right Output Means no Artefacts in Calculating Stuff 49 1ALA BB 1 6.723 4.899 3.223 2LEU BB 2 6.921 4.919 3.465 2LEU SC1 3 6.852 5.225 3.613 3GLN BB 4 6.990 4.643 3.499 3GLN SC1 5 6.855 4.312 3.691 3GLN SCD 6 6.859 4.313 3.677 3GLN SCD 7 6.850 4.310 3.704 4ALA BB 8 7.055 4.593 3.204 5PHE BB 9 7.281 4.811 3.238 5PHE SC1 10 7.110 5.061 3.132 5PHE SC2 11 7.129 5.144 2.915 5PHE SC3 12 6.923 5.162 2.952 6ALA BB 13 7.410 4.718 3.500 7ILE BB 14 7.476 4.450 3.348 7ILE SC1 15 7.270 4.213 3.417 8ALA BB 16 7.590 4.561 3.086 9LEU BB 17 7.812 4.697 3.263 9LEU SC1 18 7.732 5.034 3.265 10SER BB 19 7.910 4.470 3.409 10SER SC1 20 7.751 4.368 3.574 10SER SCD 21 7.759 4.366 3.562 10SER SCD 22 7.742 4.369 3.585 11SER BB 23 7.975 4.314 3.177 11SER SC1 24 7.782 4.239 3.037 11SER SCD 25 7.776 4.226 3.037 11SER SCD 26 7.788 4.251 3.037 12PHE BB 27 8.153 4.508 3.062 12PHE SC1 28 7.950 4.676 2.880 12PHE SC2 29 7.937 4.650 2.649 12PHE SC3 30 7.736 4.677 2.702 13ASP BB 31 8.328 4.524 3.289 13ASP SC1 32 8.407 4.678 3.537 13ASP SCD 33 8.407 4.668 3.531 14SER BB 34 8.393 4.244 3.295 14SER SC1 35 8.205 4.089 3.353 14SER SCD 36 8.203 4.095 3.365 14SER SCD 37 8.206 4.083 3.340 15LYS BB 38 8.493 4.233 3.025 15LYS SC1 39 8.382 4.178 2.737 15LYS SC2 40 8.423 4.142 2.424 15LYS SCD 41 8.426 4.152 2.422 16LEU BB 42 8.693 4.436 3.062 16LEU SC1 43 8.582 4.733 2.923 17ALA BB 44 8.813 4.312 3.315 18CYS BB 45 8.881 4.062 3.136 18CYS SC1 46 8.789 3.799 3.104 19GLU BB 47 8.992 4.206 2.962 19GLU SC1 48 8.962 4.368 2.565 19GLU SCD 49 8.966 4.358 2.562 9.00000 9.00000 9.00000