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A","Eta_epsi","Eta_epsi_A","Eta_F","Eta_F_A","Eta_FL","Eta_FL_A","Eta_L","pXC50" 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26.249,95 8.012,96 116.886,97 10.405,98 0.752,99 0.967,100 25.01,101 7.571,102 82.591,103 10.051,104 38,105 47,106 0.301,107 0.676,108 0.803,109 0.852,110 0.852,111 0.852,112 3.501,113 0.973,114 -2.98,115 -2.98,116 -2.88,117 37,118 1,119 1,121 2,125 8,126 1,127 4,129 2,130 1,137 1,138 1,139 1,140 1,143 7,145 2,146 3,147 2,148 6,150 3,152 8,155 2,156 6,158 2,159 4,160 6,163 2,164 9,166 5,167 3,168 2,169 2,170 2,174 7,176 1,177 2,179 1,181 6,182 1,183 4,184 1,185 1,187 5,189 8,190 1,191 3,194 3,195 6,198 2,199 4,200 1,201 2,205 4,209 8,212 1,216 2,218 1864,219 21.118,220 21.118,221 21.118,222 21.118,223 21.118,224 18.473,225 28.717,226 12.456,227 21.755,228 16.704,229 16.704,230 16.704,231 16.704,232 16.704,233 12.65,234 35.039,235 5.836,236 17.731,237 3.92,238 1.639,239 0.866,240 0.57,241 0.57,242 0.57,243 4.18,246 1,247 1014,248 4.123,250 385.907,251 2.563,252 46.935,255 0.75,256 0.5,257 0.67,258 0.5,260 0.67,261 0.5,262 0.51,263 72,264 484,265 4.856,266 4.686,267 7.308,268 4.311,269 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8.186,74 0.936,75 0.971,76 21.638,77 6.883,78 106.595,79 8.489,80 0.763,81 0.894,82 22.014,83 6.463,84 105.822,85 8.661,86 0.804,87 0.776,88 20.47,89 5.767,90 100.564,91 8.236,92 0.662,93 0.673,94 19.788,95 5.18,96 87.775,97 6.525,98 0.744,99 0.612,100 17.845,101 4.711,102 95.986,103 5.846,104 41,105 36,106 0.336,107 0.723,108 0.834,109 0.851,110 0.851,111 0.851,112 3.265,113 1.046,114 -2.48,115 -2.5,116 -2.45,117 33.3,119 1,120 1,121 2,125 4,127 3,129 2,130 1,137 1,138 1,139 1,140 1,143 2,145 2,146 3,147 2,148 4,150 1,152 2,155 2,156 6,158 2,160 2,163 2,164 5,166 5,167 3,169 2,170 2,174 1,176 1,177 1,181 2,182 3,183 2,184 1,185 1,187 4,190 1,191 1,194 2,198 2,199 4,200 1,201 2,209 4,218 890,219 16.187,220 16.187,221 16.187,222 16.187,223 16.187,224 14.28,225 23.406,226 9.52,227 16.897,228 12.756,229 12.756,230 12.756,231 12.756,232 12.756,233 9.766,234 32.239,235 4.417,236 13.911,237 3.476,238 1.269,239 0.637,240 0.542,241 0.542,242 0.542,243 3.925,245 1,246 1,247 592,248 3.873,250 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