Prevent atom alternative locations from ending up in the dataset

[cbaakman]

Some PDB files have alternative locations for certain atoms. These changes make sure that the atom with the highest occupancy is taken, rather than all atoms.

Tests added:

• test that of 5MNH chain A residue 153 the atom C is taken, which has the highest occupancy.
• test that 5MNH can be preprocessed without error
• test that, if a feature does contain NaN values, the entry is not added to the preprocessed data.

[rgayatri]

Thanks Coos, the changes look good.
But why is the build failing? Are there other value errors?

[cbaakman]

Thanks Coos, the changes look good. But why is the build failing? Are there other value errors?

I know, that was a surprise to me too. I ran each test individually, but not all at the same time. I'm checking it now..

[cbaakman]

There were indeed still several bugs that caused the tests to fail. The tests do pass now though.

[coveralls]

Pull Request Test Coverage Report for Build 1467968399

• 65 of 65 (100.0%) changed or added relevant lines in 5 files are covered.
• No unchanged relevant lines lost coverage.
• Overall coverage increased (+0.7%) to 71.257%

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Totals
Change from base Build 1452743238:	0.7%
Covered Lines:	2370
Relevant Lines:	3326

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💛 - Coveralls

[rgayatri]

There were indeed still several bugs that caused the tests to fail. The tests do pass now though.

Great! I'll merge this then.