Two duplicate_columns in your training data(X_s):num_of_atoms_Asite0', 'num_of_atoms_Bsite0'

[YYangZiXin]

There are two duplicate_columns in your training data(X_s): 'num_of_atoms_Asite0', 'num_of_atoms_Bsite0'.
The two duplicate_columns come from c_0_train.csv and d_0_train.csv
This problem cause your training model learn 68 different features instead of 70 features.