Lastly, a post-processing procedure is introduced to remove the artefact of θ values as an 1D measurement. A 179° and a -179° dihedral may be numerically different but are structurally similar. In these cases, the θ values from the negative quadrant are shifted to join up with the data points in the positive quadrant. The process ensures the continuity of θ values within the same cluster (Figure ). The output of the above analyses and calculations is an array of dihedral angle data, ready for the clustering process.