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236 lines
4.1 KiB
Python
236 lines
4.1 KiB
Python
"""
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Useful constants.
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Notes
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-----
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Periodic table data (atomic masses and covalent radii) are extracted from
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QCElemental_
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.. _QCElemental: http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/
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"""
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from typing import Dict
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connectivity_tolerance: float = 0.4
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# Values from QCElemental
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anum_to_mass: Dict = {
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1: 1.00782503223,
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2: 4.00260325413,
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3: 7.0160034366,
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4: 9.012183065,
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5: 11.00930536,
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6: 12.0,
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7: 14.00307400443,
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8: 15.99491461957,
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9: 18.99840316273,
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10: 19.9924401762,
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11: 22.989769282,
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12: 23.985041697,
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13: 26.98153853,
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14: 27.97692653465,
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15: 30.97376199842,
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16: 31.9720711744,
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17: 34.968852682,
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18: 39.9623831237,
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19: 38.9637064864,
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20: 39.962590863,
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21: 44.95590828,
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22: 47.94794198,
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23: 50.94395704,
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24: 51.94050623,
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25: 54.93804391,
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26: 55.93493633,
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27: 58.93319429,
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28: 57.93534241,
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29: 62.92959772,
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30: 63.92914201,
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31: 68.9255735,
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32: 73.921177761,
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33: 74.92159457,
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34: 79.9165218,
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35: 78.9183376,
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36: 83.9114977282,
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37: 84.9117897379,
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38: 87.9056125,
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39: 88.9058403,
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40: 89.9046977,
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41: 92.906373,
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42: 97.90540482,
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43: 97.9072124,
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44: 101.9043441,
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45: 102.905498,
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46: 105.9034804,
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47: 106.9050916,
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48: 113.90336509,
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49: 114.903878776,
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50: 119.90220163,
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51: 120.903812,
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52: 129.906222748,
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53: 126.9044719,
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54: 131.9041550856,
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55: 132.905451961,
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56: 137.905247,
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57: 138.9063563,
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58: 139.9054431,
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59: 140.9076576,
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60: 141.907729,
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61: 144.9127559,
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62: 151.9197397,
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63: 152.921238,
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64: 157.9241123,
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65: 158.9253547,
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66: 163.9291819,
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67: 164.9303288,
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68: 165.9302995,
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69: 168.9342179,
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70: 173.9388664,
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71: 174.9407752,
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72: 179.946557,
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73: 180.9479958,
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74: 183.95093092,
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75: 186.9557501,
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76: 191.961477,
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77: 192.9629216,
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78: 194.9647917,
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79: 196.96656879,
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80: 201.9706434,
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81: 204.9744278,
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82: 207.9766525,
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83: 208.9803991,
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84: 208.9824308,
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85: 209.9871479,
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86: 222.0175782,
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87: 223.019736,
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88: 226.0254103,
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89: 227.0277523,
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90: 232.0380558,
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91: 231.0358842,
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92: 238.0507884,
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93: 237.0481736,
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94: 244.0642053,
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95: 243.0613813,
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96: 247.0703541,
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97: 247.0703073,
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98: 251.0795886,
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99: 252.08298,
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100: 257.0951061,
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101: 258.0984315,
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102: 259.10103,
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103: 266.11983,
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104: 267.12179,
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105: 268.12567,
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106: 271.13393,
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107: 270.13336,
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108: 269.13375,
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109: 278.15631,
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110: 281.16451,
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111: 282.16912,
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112: 285.17712,
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113: 286.18221,
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114: 289.19042,
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115: 289.19363,
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116: 293.20449,
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117: 294.21046,
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}
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# Data from QCElemental (in angstroms)
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anum_to_covalentradius: Dict = {
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1: 0.31,
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2: 0.28,
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3: 1.28,
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4: 0.96,
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5: 0.84,
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6: 0.76,
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7: 0.71,
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8: 0.66,
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9: 0.57,
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10: 0.58,
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11: 1.66,
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12: 1.41,
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13: 1.21,
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14: 1.11,
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15: 1.07,
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16: 1.05,
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17: 1.02,
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18: 1.06,
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19: 2.03,
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20: 1.76,
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21: 1.7,
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22: 1.6,
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23: 1.53,
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24: 1.39,
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25: 1.61,
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26: 1.52,
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27: 1.5,
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28: 1.24,
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29: 1.32,
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30: 1.22,
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31: 1.22,
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32: 1.2,
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33: 1.19,
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34: 1.2,
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35: 1.2,
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36: 1.16,
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37: 2.2,
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38: 1.95,
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39: 1.9,
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40: 1.75,
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41: 1.64,
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42: 1.54,
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43: 1.47,
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44: 1.46,
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45: 1.42,
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46: 1.39,
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47: 1.45,
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48: 1.44,
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49: 1.42,
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50: 1.39,
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51: 1.39,
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52: 1.38,
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53: 1.39,
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54: 1.4,
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55: 2.44,
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56: 2.15,
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57: 2.07,
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58: 2.04,
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59: 2.03,
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60: 2.01,
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61: 1.99,
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62: 1.98,
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63: 1.98,
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64: 1.96,
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65: 1.94,
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66: 1.92,
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67: 1.92,
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68: 1.89,
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69: 1.9,
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70: 1.87,
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71: 1.87,
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72: 1.75,
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73: 1.7,
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74: 1.62,
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75: 1.51,
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76: 1.44,
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77: 1.41,
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78: 1.36,
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79: 1.36,
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80: 1.32,
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81: 1.45,
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82: 1.46,
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83: 1.48,
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84: 1.4,
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85: 1.5,
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86: 1.5,
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87: 2.6,
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88: 2.21,
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89: 2.15,
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90: 2.06,
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91: 2.0,
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92: 1.96,
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93: 1.9,
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94: 1.87,
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95: 1.8,
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96: 1.69,
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}
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