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Examples for EXPT data
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| atom | resSeq | temperature | pressure | value | uncertainty | |
|---|---|---|---|---|---|---|
| HA | 2 | 300 | 1.0 | 4.0 | 1.0 |
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| atom resSeq temperature pressure value uncertainty | |
| HA 2 300 1.0 4.0 1.0 |
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| import pandas as pd | |
| water = pd.read_csv("./waterdata.csv") | |
| water["system"] = "waterbox" | |
| water | |
| ala3 = pd.read_csv("./ala3_chemical_shifts.csv") | |
| ala3["system"] = "ALA3" | |
| ala3["observable"] = "chemical_shift" | |
| dataset = pd.concat((water, ala3)) |
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| import pandas as pd | |
| water = pd.read_csv("./waterdata.txt", delim_whitespace=True) | |
| water["system"] = "waterbox" | |
| water | |
| ala3 = pd.read_csv("./ala3_chemical_shifts.txt", delim_whitespace=True) | |
| ala3["system"] = "ALA3" | |
| ala3["observable"] = "chemical_shift" | |
| dataset = pd.concat((water, ala3)) |
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| observable | value | uncertainty | temperature | pressure | |
|---|---|---|---|---|---|
| diffusion_constant | 4.8 | 1.0 | 300 | 1. |
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| observable value uncertainty temperature pressure | |
| diffusion_constant 4.8 1.0 300 1. |
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