I am working on getting the dipole energy of the interactions with aminoacids and a macrodipole. I have only used those aminoacids that have ionic tendencies and can have a charge when in water. I have a table where I have the distances between the aminoacid and the macrodipole for each residue, that i use to calculate the potential and then the dipole energy. I believe that in my current code I am not accessing correctly the data, and i don’t know how to do it. Never used panda before and I don’t know if I am stablishing wrong conditions.

The main code is:

def main():

    sequence = input("Enter your sequence: ").strip().upper()
    while True:
        try:
            temperature_kelv = float(input("Enter your temperature in K: "))
            break
        except ValueError:
            print("Invalid input. Please enter a numeric value for temperature.")
             
    # convert kelvin to celsius
    temperature_cels = temperature_kelv - 273.0
    
    # extract segments after obtaining sequence
    segments = extract_segments(sequence)
    
    for segment, n_cap, c_cap in segments:
        print (f"Segment: {segment}, N-cap: {n_cap}, C-cap: {c_cap}")

And this is the dipole function that I am implimenting to get the dipole energy.

    charge_dict = {
    'D': -1,  # Aspartate
    'E': -1,  # Glutamate
    'K': 1,   # Lysine
    'R': 1,   # Arginine
    'H': 1    # Histidine
     }


# Function to calculate dipole energy
def dipole_energy(segment, dipoleN_df, dipoleC_df, charge_dict):
    dipole_energies = []
    for i in range(len(segment)):
        residue = segment[i]
        
        if residue == ['D', 'E', 'K', 'R', 'H']: 
            if i == 1:
                distance_N = dipoleN_df.at[residue, "N-Cap"] 
                distance_C = dipoleC_df.at[residue, "C-Cap"]
            if i == 2:
                distance_N = dipoleN_df.at[residue, "N1"] 
                distance_C = dipoleC_df.at[residue, "C1"]
            if i == 3:
                distance_N = dipoleN_df.at[residue, "N2"] 
                distance_C = dipoleC_df.at[residue, "C2"]
            if i == 4:
                distance_N = dipoleN_df.at[residue, "N3"] 
                distance_C = dipoleC_df.at[residue, "C3"]
            if i == 5:
                distance_N = dipoleN_df.at[residue, "N4"] 
                distance_C = dipoleC_df.at[residue, "C4"]
            if i == 6:
                distance_N = dipoleN_df.at[residue, "N5"] 
                distance_C = dipoleC_df.at[residue, "C5"]
            if i == 7:
                distance_N = dipoleN_df.at[residue, "N6"] 
                distance_C = dipoleC_df.at[residue, "C6"]
            if i == 8:
                distance_N = dipoleN_df.at[residue, "N7"] 
                distance_C = dipoleC_df.at[residue, "C7"]
            if i == 9:
                distance_N = dipoleN_df.at[residue, "N8"] 
                distance_C = dipoleC_df.at[residue, "C8"]
            if i == 10:
                distance_N = dipoleN_df.at[residue, "N9"] 
                distance_C = dipoleC_df.at[residue, "C9"]
            if i == 11:
                distance_N = dipoleN_df.at[residue, "N10"] 
                distance_C = dipoleC_df.at[residue, "C10"]
            if i == 12:
                distance_N = dipoleN_df.at[residue, "N11"] 
                distance_C = dipoleC_df.at[residue, "C11"]
            if i == 13:
                distance_N = dipoleN_df.at[residue, "N12"] 
                distance_C = dipoleC_df.at[residue, "C12"]
            if i == 14:
                distance_N = dipoleN_df.at[residue, "N13"] 
                distance_C = dipoleC_df.at[residue, "C13"]
                
                
            
            # Convert distances from angstroms to meters
            distance_N_m = distance_N * 1e-10
            distance_C_m = distance_C * 1e-10
            
            # Compute the electrostatic potential at the residue 
            potential_N = (1 / (4 * np.pi * epsilon_0)) * (Q * L / distance_N_m**2)
            potential_C = (1 / (4 * np.pi * epsilon_0)) * (Q * L / distance_C_m**2)
            
            # Get the charge of the residue
            charge = charge_dict.get(residue)
            
            # Compute the dipole energy
            dipole_energy = charge * (potential_N + potential_C)
        else:
            dipole_energy = 0.0
        
        dipole_energies.append(dipole_energy)
    
    return dipole_energies

The distance_N and distance_C csv are documents that look like

res N-cap, N1, N2, N3 ...
E.   1.     0.5.  3.8 ....
D .....

and so on.

Can someone help me acces correctly the data?? How am i supposed to do it.

Thank you