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FL_A","Eta_L","Eta_L_A","Eta_sh_p","Eta_sh_x","Eta_sh_y","F.082","F.083","F.084","F.085","GATS1e","GATS1i","GATS1m","pXC50" 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0.685,112 0.781,113 0.838,114 0.838,115 0.838,116 3.146,117 0.872,118 -2.45,119 -2.48,120 -2.43,122 47.2,124 2,125 1,134 1,135 1,138 6,139 1,140 1,144 1,145 1,147 2,155 8,158 5,160 1,161 5,162 6,165 2,169 4,170 7,173 1,174 6,176 3,177 1,178 2,180 6,183 6,186 2,189 4,191 3,192 1,194 3,196 3,199 2,203 3,204 6,207 1,208 3,211 1,212 6,216 1,224 3,227 616,228 15.008,229 15.008,230 15.008,231 15.008,232 15.008,233 13.205,234 14.211,235 8.779,236 15.076,237 11.744,238 11.744,239 11.744,240 11.744,241 11.744,242 8.981,243 18.661,244 4.034,245 11.866,246 3.598,247 1.355,248 0.82,249 0.5,250 0.5,251 0.5,252 3.81,255 1,256 1,257 454,258 3.606,259 49.597,261 72.255,262 79.946,263 1.628,264 27.739,266 1,267 1,268 0.6,269 0.5,270 0.87,271 48,272 211,273 4.442,274 4.125,275 6.591,276 4.078,277 3.092,278 3.919,279 2.035,280 10.305,281 3.045,282 4.251,283 3.532,284 6.146,285 3.875,286 2.877,287 3.853,288 1.058,289 9.064,290 2.871,291 3.843,292 3.16,293 5.748,294 3.583,295 2.592,296 3.317,297 0.765,298 7.778,299 2.565,300 3.632,301 2.876,302 5.309,303 3.302,304 2.309,305 2.728,307 6.745,308 2.287,309 3.326,310 2.46,311 4.52,312 2.786,313 1.795,314 2.491,316 4.615,317 1.776,318 3.158,319 2.062,320 4.368,321 2.472,322 1.475,323 1.969,324 3.899,325 1.456,326 2.82,327 1.793,328 3.564,329 2,330 1,331 1.5,332 2.275,333 1,334 2.5,335 1.263,336 3.414,337 1.915,338 0.959,339 1.375,340 2.127,341 0.913,342 2.357,343 1,344 3.276,345 1.854,346 0.869,347 1.286,348 1.866,349 0.852,350 2.118,351 0.946,352 3,353 1.618,354 0.618,355 0.927,356 1.372,357 0.618,358 1.458,359 0.618,360 2.687,361 0.957,366 1.273,367 0.475,368 2.431,369 0.723,370 -0.278,371 -0.422,372 -0.528,373 -0.275,374 0.616,375 -0.149,376 2.181,377 0.348,378 -0.587,379 -0.638,380 -1.285,381 -0.543,382 0.5,383 -0.378,384 2,385 0.204,386 -0.818,387 -1,389 -1.998,390 -0.831,391 0.447,392 -0.809,393 2,395 -1,396 -1.136,398 -3,399 -1,400 10.3,401 0.468,402 0.486,403 0.022,404 30.25,405 1.375,406 16.5,407 0.75,408 13.75,409 0.625,410 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6.654,94 57.762,95 8.792,96 0.121,97 0.879,98 16.397,99 6.644,100 33.732,101 9.005,102 0.144,103 0.837,104 16.733,105 6.647,106 38.629,107 9.037,108 11,109 36,110 0.246,111 0.593,112 0.693,113 0.771,114 0.804,115 0.812,116 3.266,117 0.938,118 -3.82,119 -3.78,120 -3.59,122 46.7,124 4,125 1,134 1,135 1,138 9,139 2,140 1,147 2,155 16,158 2,160 1,161 5,162 17,169 4,170 16,173 1,174 4,176 3,177 1,178 2,180 11,183 6,186 3,189 11,191 3,194 3,196 12,199 3,203 3,204 13,208 2,211 3,212 8,216 2,221 3,224 4,227 939,228 17.077,229 17.077,230 17.077,231 17.077,232 17.077,233 15.081,234 19.919,235 10.186,236 17.145,237 13.239,238 13.239,239 13.239,240 13.239,241 13.239,242 10.205,243 21.602,244 4.75,245 13.361,246 4.059,247 2.035,248 1.451,249 0.995,250 0.8,251 0.756,252 3.937,255 1,256 1,257 630,258 3.873,259 57.835,262 195.676,263 2.08,264 25.317,266 1,267 1,268 0.8,269 0.5,270 0.9,271 53,272 295,273 4.441,274 4.125,275 6.591,276 4.078,277 3.091,278 3.877,279 2.035,280 10.305,281 3.044,282 4.05,283 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0.964,74 18.96,75 7.466,76 49.047,77 8.873,78 0.476,79 0.93,80 17.57,81 6.749,82 106.83,83 7.821,84 0.242,85 0.867,86 14.676,87 5.956,88 66.911,89 6.716,90 0.249,91 0.802,92 12.155,93 5.17,94 58.232,95 5.466,96 0.134,97 0.771,98 12.71,99 5.903,100 33.021,101 7.365,102 0.151,103 0.754,104 14.495,105 6.11,106 37.862,107 7.833,108 18,109 38,110 0.273,111 0.65,112 0.716,113 0.783,114 0.809,115 0.817,116 3.303,117 0.907,118 -4.23,119 -4.17,120 -3.94,122 51.2,124 2,125 1,134 1,135 1,137 2,138 8,139 2,140 2,147 2,155 14,158 2,160 1,161 5,162 17,169 4,170 17,173 1,174 4,176 3,177 1,178 2,180 11,183 6,186 3,189 11,191 3,194 3,196 12,199 3,203 3,204 12,208 2,211 3,212 8,216 2,221 3,224 6,227 1034,228 17.524,229 17.524,230 17.524,231 17.524,232 17.524,233 15.32,234 20.202,235 10.272,236 17.729,237 13.705,238 13.705,239 13.705,240 13.705,241 13.705,242 10.297,243 21.041,244 4.785,245 14.104,246 3.777,247 1.6,248 1.22,249 0.829,250 0.683,251 0.634,252 3.973,253 1,256 1,257 691,258 3.937,259 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