data_TABLEDUMP save_NOMENCLATURES loop_ _ID _NAME 0 BMRB 1 IUPAC stop_ save_ save_RESTYPES loop_ _ID _NAME 0 polypeptide 1 polydeoxyribonucleotide 2 polyribonucleotide 3 polysaccharide stop_ save_ save_RESIDUES loop_ _ID _TYPEID _LABEL _CODE _NAME _NOMID 0 0 X X "for conversions that apply to all residues" 0 1 0 ALA A ALANINE 0 2 0 ARG R ARGININE 0 3 0 ASP D "ASPARTIC ACID" 0 4 0 ASN N ASPARAGINE 0 5 0 CYS C CYSTEINE 0 6 0 GLU E "GLUTAMIC ACID" 0 7 0 GLN Q GLUTAMINE 0 8 0 GLY G GLYCINE 0 9 0 HIS H HISTIDINE 0 10 0 ILE I ISOLEUCINE 0 11 0 LEU L LEUCINE 0 12 0 LYS K LYSINE 0 13 0 MET M METHIONINE 0 14 0 PHE F PHENYLALANINE 0 15 0 PRO P PROLINE 0 16 0 SER S SERINE 0 17 0 THR T THREONINE 0 18 0 TRP W TRYPTOPHAN 0 19 0 TYR Y TYROSINE 0 20 0 VAL V VALINE 0 21 1 A A ADENINE 0 22 1 C C CYTOSINE 0 23 1 G G GUANINE 0 24 1 T T THYMINE 0 25 2 A A ADENINE 0 26 2 C C CYTOSINE 0 27 2 G G GUANINE 0 28 2 U U URACIL 0 stop_ save_ save_ATOMS loop_ _ID _NOMID _RESID _NAME _ATYPE _PSEUDO _AMBICODE 0 0 0 NH . Y . 1 0 0 HN . Y 1 2 0 0 NN . Y . 3 0 0 CO . Y . 4 0 0 H . N 1 5 0 0 N . N 1 6 0 0 C . N 1 7 0 1 H H N 1 8 0 1 HA H N 1 9 0 1 HB H Y 1 10 0 1 HB1 H N 1 11 0 1 HB2 H N 1 12 0 1 HB3 H N 1 13 0 1 C C N 1 14 0 1 CA C N 1 15 0 1 CB C N 1 16 0 1 N N N 1 17 0 1 O O N . 18 0 2 H H N 1 19 0 2 HA H N 1 20 0 2 HB2 H N 2 21 0 2 HB3 H N 2 22 0 2 HG2 H N 2 23 0 2 HG3 H N 2 24 0 2 HD2 H N 2 25 0 2 HD3 H N 2 26 0 2 HE H N 1 27 0 2 HH11 H N 2 28 0 2 HH12 H N 2 29 0 2 HH21 H N 2 30 0 2 HH22 H N 2 31 0 2 C C N 1 32 0 2 CA C N 1 33 0 2 CB C N 1 34 0 2 CG C N 1 35 0 2 CD C N 1 36 0 2 CZ C N 1 37 0 2 N N N 1 38 0 2 NE N N 1 39 0 2 NH1 N N 2 40 0 2 NH2 N N 2 41 0 2 O O N . 42 0 3 H H N 1 43 0 3 HA H N 1 44 0 3 HB2 H N 2 45 0 3 HB3 H N 2 46 0 3 HD2 H N 1 47 0 3 C C N 1 48 0 3 CA C N 1 49 0 3 CB C N 1 50 0 3 CG C N 1 51 0 3 N N N 1 52 0 3 O O N . 53 0 3 OD1 O N . 54 0 3 OD2 O N . 55 0 4 H H N 1 56 0 4 HA H N 1 57 0 4 HB2 H N 2 58 0 4 HB3 H N 2 59 0 4 HD21 H N 2 60 0 4 HD22 H N 2 61 0 4 C C N 1 62 0 4 CA C N 1 63 0 4 CB C N 1 64 0 4 CG C N 1 65 0 4 N N N 1 66 0 4 ND2 N N 1 67 0 4 O O N . 68 0 4 OD1 O N . 69 0 5 H H N 1 70 0 5 HA H N 1 71 0 5 HB2 H N 2 72 0 5 HB3 H N 2 73 0 5 HG H N 1 74 0 5 C C N 1 75 0 5 CA C N 1 76 0 5 CB C N 1 77 0 5 N N N 1 78 0 5 O O N . 79 0 5 SG S N . 80 0 6 H H N 1 81 0 6 HA H N 1 82 0 6 HB2 H N 2 83 0 6 HB3 H N 2 84 0 6 HG2 H N 2 85 0 6 HG3 H N 2 86 0 6 HE2 H N 1 87 0 6 C C N 1 88 0 6 CA C N 1 89 0 6 CB C N 1 90 0 6 CG C N 1 91 0 6 CD C N 1 92 0 6 N N N 1 93 0 6 O O N . 94 0 6 OE1 O N . 95 0 6 OE2 O N . 96 0 7 H H N 1 97 0 7 HA H N 1 98 0 7 HB2 H N 2 99 0 7 HB3 H N 2 100 0 7 HG2 H N 2 101 0 7 HG3 H N 2 102 0 7 HE21 H N 2 103 0 7 HE22 H N 2 104 0 7 C C N 1 105 0 7 CA C N 1 106 0 7 CB C N 1 107 0 7 CG C N 1 108 0 7 CD C N 1 109 0 7 N N N 1 110 0 7 NE2 N N 1 111 0 7 O O N . 112 0 7 OE1 O N . 113 0 8 H H N 1 114 0 8 HA2 H N 2 115 0 8 HA3 H N 2 116 0 8 C C N 1 117 0 8 CA C N 1 118 0 8 N N N 1 119 0 8 O O N . 120 0 9 H H N 1 121 0 9 HA H N 1 122 0 9 HB2 H N 2 123 0 9 HB3 H N 2 124 0 9 HD1 H N 1 125 0 9 HD2 H N 1 126 0 9 HE1 H N 1 127 0 9 HE2 H N 1 128 0 9 C C N 1 129 0 9 CA C N 1 130 0 9 CB C N 1 131 0 9 CG C N 1 132 0 9 CD2 C N 1 133 0 9 CE1 C N 1 134 0 9 N N N 1 135 0 9 ND1 N N 1 136 0 9 NE2 N N 1 137 0 9 O O N . 138 0 10 H H N 1 139 0 10 HA H N 1 140 0 10 HB H N 1 141 0 10 HG12 H N 2 142 0 10 HG13 H N 2 143 0 10 HG2 H Y 1 144 0 10 HG21 H N 1 145 0 10 HG22 H N 1 146 0 10 HG23 H N 1 147 0 10 HD1 H Y 1 148 0 10 HD11 H N 1 149 0 10 HD12 H N 1 150 0 10 HD13 H N 1 151 0 10 C C N 1 152 0 10 CA C N 1 153 0 10 CB C N 1 154 0 10 CG1 C N 1 155 0 10 CG2 C N 1 156 0 10 CD1 C N 1 157 0 10 N N N 1 158 0 10 O O N . 159 0 11 H H N 1 160 0 11 HA H N 1 161 0 11 HB2 H N 2 162 0 11 HB3 H N 2 163 0 11 HG H N 1 164 0 11 HD1 H Y 1 165 0 11 HD11 H N 2 166 0 11 HD12 H N 2 167 0 11 HD13 H N 2 168 0 11 HD2 H Y 1 169 0 11 HD21 H N 2 170 0 11 HD22 H N 2 171 0 11 HD23 H N 2 172 0 11 C C N 1 173 0 11 CA C N 1 174 0 11 CB C N 1 175 0 11 CG C N 1 176 0 11 CD1 C N 2 177 0 11 CD2 C N 2 178 0 11 N N N 1 179 0 11 O O N . 180 0 12 H H N 1 181 0 12 HA H N 1 182 0 12 HB2 H N 2 183 0 12 HB3 H N 2 184 0 12 HG2 H N 2 185 0 12 HG3 H N 2 186 0 12 HD2 H N 2 187 0 12 HD3 H N 2 188 0 12 HE2 H N 2 189 0 12 HE3 H N 2 190 0 12 HZ H Y 1 191 0 12 HZ1 H N 1 192 0 12 HZ2 H N 1 193 0 12 HZ3 H N 1 194 0 12 C C N 1 195 0 12 CA C N 1 196 0 12 CB C N 1 197 0 12 CG C N 1 198 0 12 CD C N 1 199 0 12 CE C N 1 200 0 12 N N N 1 201 0 12 NZ N N 1 202 0 12 O O N . 203 0 13 H H N 1 204 0 13 HA H N 1 205 0 13 HB2 H N 2 206 0 13 HB3 H N 2 207 0 13 HG2 H N 2 208 0 13 HG3 H N 2 209 0 13 HE H Y . 210 0 13 HE1 H N 1 211 0 13 HE2 H N 1 212 0 13 HE3 H N 1 213 0 13 C C N 1 214 0 13 CA C N 1 215 0 13 CB C N 1 216 0 13 CG C N 1 217 0 13 CE C N 1 218 0 13 N N N 1 219 0 13 O O N . 220 0 13 SD S N . 221 0 14 H H N 1 222 0 14 HA H N 1 223 0 14 HB2 H N 2 224 0 14 HB3 H N 2 225 0 14 HD1 H N 3 226 0 14 HD2 H N 3 227 0 14 HE1 H N 3 228 0 14 HE2 H N 3 229 0 14 HZ H N 1 230 0 14 C C N 1 231 0 14 CA C N 1 232 0 14 CB C N 1 233 0 14 CG C N 1 234 0 14 CD1 C N 3 235 0 14 CD2 C N 3 236 0 14 CE1 C N 3 237 0 14 CE2 C N 3 238 0 14 CZ C N 1 239 0 14 N N N 1 240 0 14 O O N . 241 0 15 H2 H N 2 242 0 15 H3 H N 2 243 0 15 HA H N 1 244 0 15 HB2 H N 2 245 0 15 HB3 H N 2 246 0 15 HG2 H N 2 247 0 15 HG3 H N 2 248 0 15 HD2 H N 2 249 0 15 HD3 H N 2 250 0 15 C C N 1 251 0 15 CA C N 1 252 0 15 CB C N 1 253 0 15 CG C N 1 254 0 15 CD C N 1 255 0 15 N N N 1 256 0 15 O O N . 257 0 16 H H N 1 258 0 16 HA H N 1 259 0 16 HB2 H N 2 260 0 16 HB3 H N 2 261 0 16 HG H N 1 262 0 16 C C N 1 263 0 16 CA C N 1 264 0 16 CB C N 1 265 0 16 N N N 1 266 0 16 O O N . 267 0 16 OG O N . 268 0 17 H H N 1 269 0 17 HA H N 1 270 0 17 HB H N 1 271 0 17 HG1 H N 1 272 0 17 HG2 H Y . 273 0 17 HG21 H N 1 274 0 17 HG22 H N 1 275 0 17 HG23 H N 1 276 0 17 C C N 1 277 0 17 CA C N 1 278 0 17 CB C N 1 279 0 17 CG2 C N 1 280 0 17 N N N 1 281 0 17 O O N . 282 0 17 OG1 O N . 283 0 18 H H N 1 284 0 18 HA H N 1 285 0 18 HB2 H N 2 286 0 18 HB3 H N 2 287 0 18 HD1 H N 1 288 0 18 HE1 H N 1 289 0 18 HE3 H N 1 290 0 18 HZ2 H N 1 291 0 18 HZ3 H N 1 292 0 18 HH2 H N 1 293 0 18 C C N 1 294 0 18 CA C N 1 295 0 18 CB C N 1 296 0 18 CG C N 1 297 0 18 CD1 C N 1 298 0 18 CD2 C N 1 299 0 18 CE2 C N 1 300 0 18 CE3 C N 1 301 0 18 CZ2 C N 1 302 0 18 CZ3 C N 1 303 0 18 CH2 C N 1 304 0 18 N N N 1 305 0 18 NE1 N N 1 306 0 18 O O N . 307 0 19 H H N 1 308 0 19 HA H N 1 309 0 19 HB2 H N 2 310 0 19 HB3 H N 2 311 0 19 HD1 H N 3 312 0 19 HD2 H N 3 313 0 19 HE1 H N 3 314 0 19 HE2 H N 3 315 0 19 HH H N 1 316 0 19 C C N 1 317 0 19 CA C N 1 318 0 19 CB C N 1 319 0 19 CG C N 1 320 0 19 CD1 C N 3 321 0 19 CD2 C N 3 322 0 19 CE1 C N 3 323 0 19 CE2 C N 3 324 0 19 CZ C N 1 325 0 19 N N N 1 326 0 19 O O N . 327 0 19 OH O N . 328 0 20 H H N 1 329 0 20 HA H N 1 330 0 20 HB H N 1 331 0 20 HG1 H Y 2 332 0 20 HG11 H N 2 333 0 20 HG12 H N 2 334 0 20 HG13 H N 2 335 0 20 HG2 H Y 2 336 0 20 HG21 H N 2 337 0 20 HG22 H N 2 338 0 20 HG23 H N 2 339 0 20 C C N 1 340 0 20 CA C N 1 341 0 20 CB C N 1 342 0 20 CG1 C N 2 343 0 20 CG2 C N 2 344 0 20 N N N 1 345 0 20 O O N . 346 0 21 H2 H N 1 347 0 21 H61 H N 2 348 0 21 H62 H N 2 349 0 21 H8 H N 1 350 0 21 H1' H N 1 351 0 21 H2' H N 2 352 0 21 H2'' H N 2 353 0 21 H3' H N 1 354 0 21 H4' H N 1 355 0 21 H5' H N 2 356 0 21 H5'' H N 2 357 0 21 C2 C N 1 358 0 21 C4 C N 1 359 0 21 C5 C N 1 360 0 21 C6 C N 1 361 0 21 C8 C N 1 362 0 21 C1' C N 1 363 0 21 C2' C N 1 364 0 21 C3' C N 1 365 0 21 C4' C N 1 366 0 21 C5' C N 1 367 0 21 N1 N N 1 368 0 21 N3 N N 1 369 0 21 N6 N N 1 370 0 21 N7 N N 1 371 0 21 N9 N N 1 372 0 21 O3' O N . 373 0 21 O4' O N . 374 0 21 O5' O N . 375 0 21 OP1 P N . 376 0 21 OP2 P N . 377 0 21 P P N 1 378 0 22 H41 H N 2 379 0 22 H42 H N 2 380 0 22 H5 H N 1 381 0 22 H6 H N 1 382 0 22 H1' H N 1 383 0 22 H2' H N 2 384 0 22 H2'' H N 2 385 0 22 H3' H N 1 386 0 22 H4' H N 1 387 0 22 H5' H N 2 388 0 22 H5'' H N 2 389 0 22 C2 C N 1 390 0 22 C4 C N 1 391 0 22 C5 C N 1 392 0 22 C6 C N 1 393 0 22 C1' C N 1 394 0 22 C2' C N 1 395 0 22 C3' C N 1 396 0 22 C4' C N 1 397 0 22 C5' C N 1 398 0 22 N1 N N 1 399 0 22 N3 N N 1 400 0 22 N4 N N 1 401 0 22 O2 O N . 402 0 22 O3' O N . 403 0 22 O4' O N . 404 0 22 O5' O N . 405 0 22 OP1 P N . 406 0 22 OP2 P N . 407 0 22 P P N 1 408 0 23 H1 H N 1 409 0 23 H21 H N 2 410 0 23 H22 H N 2 411 0 23 H8 H N 1 412 0 23 H1' H N 1 413 0 23 H2' H N 2 414 0 23 H2'' H N 2 415 0 23 H3' H N 1 416 0 23 H4' H N 1 417 0 23 H5' H N 2 418 0 23 H5'' H N 2 419 0 23 C2 C N 1 420 0 23 C4 C N 1 421 0 23 C5 C N 1 422 0 23 C6 C N 1 423 0 23 C8 C N 1 424 0 23 C1' C N 1 425 0 23 C2' C N 1 426 0 23 C3' C N 1 427 0 23 C4' C N 1 428 0 23 C5' C N 1 429 0 23 N1 N N 1 430 0 23 N2 N N 1 431 0 23 N3 N N 1 432 0 23 N7 N N 1 433 0 23 N9 N N 1 434 0 23 O6 O N . 435 0 23 O3' O N . 436 0 23 O4' O N . 437 0 23 O5' O N . 438 0 23 OP1 P N . 439 0 23 OP2 P N . 440 0 23 P P N 1 441 0 24 H3 H N 1 442 0 24 H6 H N 1 443 0 24 H7 H N 1 444 0 24 H71 H N 1 445 0 24 H72 H N 1 446 0 24 H73 H N 1 447 0 24 H1' H N 1 448 0 24 H2' H N 2 449 0 24 H2'' H N 2 450 0 24 H3' H N 1 451 0 24 H4' H N 1 452 0 24 H5' H N 2 453 0 24 H5'' H N 2 454 0 24 C2 C N 1 455 0 24 C4 C N 1 456 0 24 C5 C N 1 457 0 24 C6 C N 1 458 0 24 C7 C N 1 459 0 24 C1' C N 1 460 0 24 C2' C N 1 461 0 24 C3' C N 1 462 0 24 C4' C N 1 463 0 24 C5' C N 1 464 0 24 N1 N N 1 465 0 24 N3 N N 1 466 0 24 O2 O N . 467 0 24 O4 O N . 468 0 24 OP1 P N . 469 0 24 OP2 P N . 470 0 24 P P N 1 471 0 25 H2 H N 1 472 0 25 H61 H N 2 473 0 25 H62 H N 2 474 0 25 H8 H N 1 475 0 25 H1' H N 1 476 0 25 HO2' H N 1 477 0 25 H2' H N 1 478 0 25 H3' H N 1 479 0 25 H4' H N 1 480 0 25 H5' H N 2 481 0 25 H5'' H N 2 482 0 25 C2 C N 1 483 0 25 C4 C N 1 484 0 25 C5 C N 1 485 0 25 C6 C N 1 486 0 25 C8 C N 1 487 0 25 C1' C N 1 488 0 25 C2' C N 1 489 0 25 C3' C N 1 490 0 25 C4' C N 1 491 0 25 C5' C N 1 492 0 25 N1 N N 1 493 0 25 N3 N N 1 494 0 25 N6 N N 1 495 0 25 N7 N N 1 496 0 25 N9 N N 1 497 0 25 O2' O N . 498 0 25 O3' O N . 499 0 25 O4' O N . 500 0 25 O5' O N . 501 0 25 OP1 P N . 502 0 25 OP2 P N . 503 0 25 P P N 1 504 0 26 H41 H N 2 505 0 26 H42 H N 2 506 0 26 H5 H N 1 507 0 26 H6 H N 1 508 0 26 H1' H N 1 509 0 26 HO2' H N 1 510 0 26 H2' H N 1 511 0 26 H3' H N 1 512 0 26 H4' H N 1 513 0 26 H5' H N 2 514 0 26 H5'' H N 2 515 0 26 C2 C N 1 516 0 26 C4 C N 1 517 0 26 C5 C N 1 518 0 26 C6 C N 1 519 0 26 C1' C N 1 520 0 26 C2' C N 1 521 0 26 C3' C N 1 522 0 26 C4' C N 1 523 0 26 C5' C N 1 524 0 26 N1 N N 1 525 0 26 N3 N N 1 526 0 26 N4 N N 1 527 0 26 O2 O N . 528 0 26 O2' O N . 529 0 26 O3' O N . 530 0 26 O4' O N . 531 0 26 O5' O N . 532 0 26 OP1 P N . 533 0 26 OP2 P N . 534 0 26 P P N 1 535 0 27 H1 H N 1 536 0 27 H21 H N 2 537 0 27 H22 H N 2 538 0 27 H8 H N 1 539 0 27 H1' H N 1 540 0 27 HO2' H N 1 541 0 27 H2' H N 1 542 0 27 H3' H N 1 543 0 27 H4' H N 1 544 0 27 H5' H N 2 545 0 27 H5'' H N 2 546 0 27 C2 C N 1 547 0 27 C4 C N 1 548 0 27 C5 C N 1 549 0 27 C6 C N 1 550 0 27 C8 C N 1 551 0 27 C1' C N 1 552 0 27 C2' C N 1 553 0 27 C3' C N 1 554 0 27 C4' C N 1 555 0 27 C5' C N 1 556 0 27 N1 N N 1 557 0 27 N2 N N 1 558 0 27 N3 N N 1 559 0 27 N7 N N 1 560 0 27 N9 N N 1 561 0 27 O6 O N . 562 0 27 O2' O N . 563 0 27 O3' O N . 564 0 27 O4' O N . 565 0 27 O5' O N . 566 0 27 OP1 P N . 567 0 27 OP2 P N . 568 0 27 P P N 1 569 0 28 H3 H N 1 570 0 28 H5 H N 1 571 0 28 H6 H N 1 572 0 28 H1' H N 1 573 0 28 HO2' H N 1 574 0 28 H2' H N 1 575 0 28 H3' H N 1 576 0 28 H4' H N 1 577 0 28 H5' H N 2 578 0 28 H5'' H N 2 579 0 28 C2 C N 1 580 0 28 C4 C N 1 581 0 28 C5 C N 1 582 0 28 C6 C N 1 583 0 28 C1' C N 1 584 0 28 C2' C N 1 585 0 28 C3' C N 1 586 0 28 C4' C N 1 587 0 28 C5' C N 1 588 0 28 N1 N N 1 589 0 28 N3 N N 1 590 0 28 O2 O N . 591 0 28 O4 O N . 592 0 28 O2' O N . 593 0 28 O3' O N . 594 0 28 O4' O N . 595 0 28 O5' O N . 596 0 28 OP1 P N . 597 0 28 OP2 P N . 598 0 28 P P N 1 599 0 15 HB . Y 2 600 0 15 HB# . Y . 601 0 15 QB H Y 2 602 0 15 HB* . Y . 603 0 15 HG . Y 2 604 0 15 HG# . Y . 605 0 15 QG H Y 2 606 0 15 HG* . Y . 607 0 15 HD . Y 2 608 0 15 HD# . Y . 609 0 15 QD H Y 2 610 0 15 HD* . Y . 611 0 8 HA . Y 2 612 0 8 HA# . Y . 613 0 8 QA H Y 2 614 0 8 HA* . Y . 615 1 8 QA H Y 2 616 0 1 HB# . Y . 617 0 1 HB* . Y . 618 0 1 QB H Y . 619 1 1 MB H Y 1 620 0 2 HB . Y 2 621 0 2 HB# . Y . 622 0 2 QB H Y 2 623 0 2 HB* . Y . 624 0 2 HG . Y 2 625 0 2 HG# . Y . 626 0 2 QG H Y 2 627 0 2 HG* . Y . 628 0 2 HD . Y 2 629 0 2 HD# . Y . 630 0 2 QD H Y 2 631 0 2 HD* . Y . 632 0 2 HH1 . Y 2 633 0 2 HH2 . Y 2 634 0 4 HB . Y 2 635 0 4 HB# . Y . 636 0 4 QB H Y 2 637 0 4 HB* . Y . 638 0 4 HD2 . Y . 639 0 4 QD2 H Y . 640 0 4 ND . Y . 641 0 3 HB . Y 2 642 0 3 HB# . Y . 643 0 3 QB H Y 2 644 0 3 HB* . Y . 645 0 5 HB . Y 2 646 0 5 HB# . Y . 647 0 5 QB H Y 2 648 0 5 HB* . Y . 649 0 7 HB . Y 2 650 0 7 HB# . Y . 651 0 7 QB H Y 2 652 0 7 HB* . Y . 653 0 7 HG . Y 2 654 0 7 HG# . Y . 655 0 7 HG* . Y . 656 0 7 QG H Y 2 657 0 7 HE . Y . 658 0 7 QE2 H Y . 659 0 7 HE1 . Y . 660 0 7 HE2 . Y . 661 0 7 NE . Y . 662 0 6 HB . Y 2 663 0 6 HB# . Y . 664 0 6 QB H Y 2 665 0 6 HB* . Y . 666 0 6 HG . Y 2 667 0 6 HG# . Y . 668 0 6 QG H Y 2 669 0 6 HG* . Y . 670 0 9 HB . Y 2 671 0 9 HB# . Y . 672 0 9 QB H Y 2 673 0 9 HB* . Y . 674 0 10 HG1 . Y 2 675 0 10 HG1# . Y . 676 0 10 QG1 H Y . 677 0 10 HG1* . Y . 678 0 10 HG2# . Y . 679 0 10 HG2* . Y . 680 0 10 QG2 H Y . 681 0 10 CD . Y . 682 0 10 HD . Y . 683 0 10 HD1# . Y . 684 0 10 HD1* . Y . 685 0 10 QD1 H Y . 686 0 11 HB . Y 2 687 0 11 HB# . Y . 688 0 11 HB* . Y . 689 0 11 QB H Y 2 690 0 11 HD1# . Y . 691 0 11 QD1 H Y . 692 0 11 HD1* . Y . 693 0 11 HD2# . Y . 694 0 11 QD2 H Y . 695 0 11 HD2* . Y . 696 0 11 CD . Y . 697 0 11 CD# . Y . 698 0 11 CD* . Y . 699 0 11 HD . Y . 700 0 11 HD# . Y . 701 0 11 QD H Y 2 702 0 11 QQD H Y . 703 0 12 HB . Y 2 704 0 12 HB# . Y . 705 0 12 HB* . Y . 706 0 12 QB H Y 2 707 0 12 HG . Y 2 708 0 12 HG# . Y . 709 0 12 QG H Y 2 710 0 12 HG* . Y . 711 0 12 HD . Y 2 712 0 12 HD# . Y . 713 0 12 QD H Y 2 714 0 12 HD* . Y . 715 0 12 HE . Y 2 716 0 12 HE# . Y . 717 0 12 QE H Y 2 718 0 12 HE* . Y . 719 0 12 HZ# . Y . 720 0 12 QZ H Y 1 721 0 12 HZ* . Y . 722 0 13 HB . Y 2 723 0 13 HB# . Y . 724 0 13 HB* . Y . 725 0 13 QB H Y 2 726 0 13 HG . Y 2 727 0 13 HG# . Y . 728 0 13 HG* . Y . 729 0 13 QG H Y 2 730 0 13 HE# . Y . 731 0 13 HE* . Y . 732 0 13 QE H Y . 733 0 14 HB . Y 2 734 0 14 HB# . Y . 735 0 14 HB* . Y . 736 0 14 QB H Y 2 737 0 14 CD . Y . 738 0 14 CD# . Y . 739 0 14 CD* . Y . 740 0 14 HD . Y 3 741 0 14 HD# . Y . 742 0 14 HD* . Y . 743 0 14 QD H Y 3 744 0 14 CE . Y . 745 0 14 CE# . Y . 746 0 14 CE* . Y . 747 0 14 HE . Y 3 748 0 14 HE# . Y . 749 0 14 HE* . Y . 750 0 14 QE H Y 3 751 0 16 HB . Y 2 752 0 16 HB# . Y . 753 0 16 HB* . Y . 754 0 16 QB H Y 2 755 0 17 CG . Y . 756 0 17 HG . Y 1 757 0 17 HG# . Y . 758 0 17 HG2# . Y . 759 0 17 HG2* . Y . 760 0 17 QG2 H Y . 761 0 18 HB . Y 2 762 0 18 HB# . Y . 763 0 18 HB* . Y . 764 0 18 QB H Y 2 765 0 19 HB . Y 2 766 0 19 HB# . Y . 767 0 19 HB* . Y . 768 0 19 QB H Y 2 769 0 19 CD . Y . 770 0 19 CD# . Y . 771 0 19 CD* . Y . 772 0 19 HD . Y 3 773 0 19 HD# . Y . 774 0 19 HD* . Y . 775 0 19 QD H Y 3 776 0 19 CE . Y . 777 0 19 CE# . Y . 778 0 19 CE* . Y . 779 0 19 HE . Y 3 780 0 19 HE# . Y . 781 0 19 HE* . Y . 782 0 19 QE H Y 3 783 0 20 HG1# . Y . 784 0 20 HG1* . Y . 785 0 20 QG1 H Y . 786 0 20 HG2# . Y . 787 0 20 HG2* . Y . 788 0 20 QG2 H Y . 789 1 20 MG1 H Y 2 790 1 20 MG2 H Y 2 791 1 20 QG H Y 2 792 0 20 HG . Y . 793 0 20 QG H Y 2 794 0 20 QQG H Y . 795 0 20 CG# . Y . 796 0 20 HG# . Y . 797 0 20 PSEUDO . Y . 798 0 15 HB1|HB2 . Y . 799 0 15 HB2|HB1 . Y . 800 0 15 HD1|HD2 . Y . 801 0 15 HD2|HD1 . Y . 802 0 15 HG1|HG2 . Y . 803 0 15 HG2|HG1 . Y . 804 0 8 HA1|HA2 . Y . 805 0 8 HA2|HA1 . Y . 806 0 2 HB1|HB2 . Y . 807 0 2 HB2|HB1 . Y . 808 0 2 HD1|HD2 . Y . 809 0 2 HD2|HD1 . Y . 810 0 2 HG1|HG2 . Y . 811 0 2 HG2|HG1 . Y . 812 0 4 HB1|HB2 . Y . 813 0 4 HB2|HB1 . Y . 814 0 3 HB1|HB2 . Y . 815 0 3 HB2|HB1 . Y . 816 0 7 HB1|HB2 . Y . 817 0 7 HB2|HB1 . Y . 818 0 7 HG1|HG2 . Y . 819 0 7 HG2|HG1 . Y . 820 0 6 HB1|HB2 . Y . 821 0 6 HB2|HB1 . Y . 822 0 6 HB2|HB3 . Y . 823 0 6 HG1|HG2 . Y . 824 0 6 HG2|HG1 . Y . 825 0 9 HB1|HB2 . Y . 826 0 9 HB2|HB1 . Y . 827 0 10 HG11|HG12 . Y . 828 0 10 HG12|HG11 . Y . 829 0 11 CD1|CD2 . Y . 830 0 11 CD2|CD1 . Y . 831 0 11 HB1|HB2 . Y . 832 0 11 HB2|HB1 . Y . 833 0 11 HD1#|HD2# . Y . 834 0 11 HD2#|HD1# . Y . 835 0 12 HB1|HB2 . Y . 836 0 12 HB2|HB1 . Y . 837 0 12 HD1|HD2 . Y . 838 0 12 HD2|HD1 . Y . 839 0 12 HE1|HE2 . Y . 840 0 12 HE2|HE1 . Y . 841 0 12 HG1|HG2 . Y . 842 0 12 HG2|HG1 . Y . 843 0 13 HB1|HB2 . Y . 844 0 13 HB2|HB1 . Y . 845 0 13 HG1|HG2 . Y . 846 0 13 HG2|HG1 . Y . 847 0 14 HB1|HB2 . Y . 848 0 14 HB2|HB1 . Y . 849 0 16 CB# . Y . 850 0 16 HB1|HB2 . Y . 851 0 16 HB2|HB1 . Y . 852 0 19 HB1|HB2 . Y . 853 0 19 HB2|HB1 . Y . 854 0 20 CG1|CG2 . Y . 855 0 20 CG2|CG1 . Y . 856 0 20 HG1#|HG2# . Y . 857 0 20 HG2#|HG1# . Y . 858 0 10 MG H Y 2 859 0 10 MD H Y 2 860 0 11 MD1 H Y 2 861 0 11 MD2 H Y 2 862 0 13 ME H Y 2 863 0 17 MG H Y 2 stop_ save_ save_ISOTOPES loop_ _ATYPE _ISOTOPE _DEF H 1 Y H 2 N H 3 N C 13 Y N 14 N N 15 Y O 17 Y P 31 Y S 33 Y F 19 Y Cd 111 N Cd 113 Y Ca 43 Y stop_ save_ save_PSEUDOS loop_ _ID _ATOMID 0 4 1 4 2 5 3 6 599 244 599 245 600 244 600 245 601 244 601 245 602 244 602 245 603 246 603 247 604 246 604 247 605 246 605 247 606 246 606 247 607 248 607 249 608 248 608 249 609 248 609 249 610 248 610 249 611 114 611 115 612 114 612 115 613 114 613 115 614 114 614 115 9 10 9 11 9 12 616 10 616 11 616 12 617 10 617 11 617 12 618 10 618 11 618 12 620 20 620 21 621 20 621 21 622 20 622 21 623 20 623 21 624 22 624 23 625 22 625 23 626 22 626 23 627 22 627 23 628 24 628 25 629 24 629 25 630 24 630 25 631 24 631 25 632 27 632 28 633 29 633 30 634 57 634 58 635 57 635 58 636 57 636 58 637 57 637 58 638 59 638 60 639 59 639 60 640 66 641 44 641 45 642 44 642 45 643 44 643 45 644 44 644 45 645 71 645 72 646 71 646 72 647 71 647 72 648 71 648 72 649 98 649 99 650 98 650 99 651 98 651 99 652 98 652 99 653 100 653 101 654 100 654 101 655 100 655 101 656 100 656 101 657 102 657 103 658 102 658 103 659 102 660 103 661 110 662 82 662 83 663 82 663 83 664 82 664 83 665 82 665 83 666 84 666 85 667 84 667 85 668 84 668 85 669 84 669 85 670 122 670 123 671 122 671 123 672 122 672 123 673 122 673 123 674 141 674 142 675 141 675 142 676 141 676 142 677 141 677 142 143 144 143 145 143 146 678 144 678 145 678 146 679 144 679 145 679 146 680 144 680 145 680 146 681 156 682 148 682 149 682 150 147 148 147 149 147 150 683 148 683 149 683 150 684 148 684 149 684 150 685 148 685 149 685 150 686 161 686 162 687 161 687 162 688 161 688 162 689 161 689 162 164 165 164 166 164 167 690 165 690 166 690 167 691 165 691 166 691 167 692 165 692 166 692 167 168 169 168 170 168 171 693 169 693 170 693 171 694 169 694 170 694 171 695 169 695 170 695 171 696 176 696 177 697 176 697 177 698 176 698 177 699 165 699 166 699 167 699 169 699 170 699 171 700 165 700 166 700 167 700 169 700 170 700 171 701 165 701 166 701 167 701 169 701 170 701 171 702 165 702 166 702 167 702 169 702 170 702 171 703 182 703 183 704 182 704 183 705 182 705 183 706 182 706 183 707 184 707 185 708 184 708 185 709 184 709 185 710 184 710 185 711 186 711 187 712 186 712 187 713 186 713 187 714 186 714 187 715 188 715 189 716 188 716 189 717 188 717 189 718 188 718 189 190 191 190 192 190 193 719 191 719 192 719 193 720 191 720 192 720 193 721 191 721 192 721 193 722 205 722 206 723 205 723 206 724 205 724 206 725 205 725 206 726 207 726 208 727 207 727 208 728 207 728 208 729 207 729 208 209 210 209 211 209 212 730 210 730 211 730 212 731 210 731 211 731 212 732 210 732 211 732 212 733 223 733 224 734 223 734 224 735 223 735 224 736 223 736 224 737 234 737 235 738 234 738 235 739 234 739 235 740 225 740 226 741 225 741 226 742 225 742 226 743 225 743 226 744 236 744 237 745 236 745 237 746 236 746 237 747 227 747 228 748 227 748 228 749 227 749 228 750 227 750 228 751 259 751 260 752 259 752 260 753 259 753 260 754 259 754 260 755 279 756 273 756 274 756 275 272 273 272 274 272 275 757 273 757 274 757 275 758 273 758 274 758 275 759 273 759 274 759 275 760 273 760 274 760 275 761 285 761 286 762 285 762 286 763 285 763 286 764 285 764 286 765 309 765 310 766 309 766 310 767 309 767 310 768 309 768 310 769 320 769 321 770 320 770 321 771 320 771 321 772 311 772 312 773 311 773 312 774 311 774 312 775 311 775 312 776 322 776 323 777 322 777 323 778 322 778 323 779 313 779 314 780 313 780 314 781 313 781 314 782 313 782 314 331 332 331 333 331 334 783 332 783 333 783 334 784 332 784 333 784 334 785 332 785 333 785 334 335 336 335 337 335 338 786 336 786 337 786 338 787 336 787 337 787 338 788 336 788 337 788 338 792 332 792 333 792 334 792 336 792 337 792 338 793 332 793 333 793 334 793 336 793 337 793 338 794 332 794 333 794 334 794 336 794 337 794 338 795 342 795 343 796 332 796 333 796 334 796 336 796 337 796 338 798 244 799 245 800 248 801 249 802 246 803 247 804 114 805 115 806 20 807 21 808 24 809 25 810 22 811 23 812 57 813 58 814 44 815 45 816 98 817 99 818 100 819 101 820 82 821 83 822 83 823 84 824 85 825 122 826 123 827 141 828 142 829 176 830 177 831 161 832 162 833 165 833 166 833 167 834 169 834 170 834 171 835 182 836 183 837 186 838 187 839 188 840 189 841 184 842 185 843 205 844 206 845 207 846 208 847 223 848 224 849 264 850 259 851 260 852 309 853 310 854 342 855 343 856 332 856 333 856 334 857 336 857 337 857 338 858 144 858 145 858 146 859 148 859 149 859 150 860 165 860 166 860 167 861 169 861 170 861 171 862 210 862 211 862 212 863 273 863 274 863 275 789 332 789 333 789 334 790 336 790 337 790 338 619 10 619 11 619 12 stop_ save_ save_AMBICODES loop_ _ATOMID _AMBICODE 7 2 7 3 8 2 8 3 9 2 9 3 10 2 10 3 11 2 11 3 12 2 12 3 13 2 13 3 14 2 14 3 15 2 15 3 16 2 16 3 18 2 18 3 19 2 19 3 20 3 21 3 22 3 23 3 24 3 25 3 26 2 26 3 27 3 28 3 29 3 30 3 31 2 31 3 32 2 32 3 33 2 33 3 34 2 34 3 35 2 35 3 36 2 36 3 37 2 37 3 38 2 38 3 39 3 40 3 42 2 42 3 43 2 43 3 44 3 45 3 46 2 46 3 47 2 47 3 48 2 48 3 49 2 49 3 50 2 50 3 51 2 51 3 55 2 55 3 56 2 56 3 57 3 58 3 59 3 60 3 61 2 61 3 62 2 62 3 63 2 63 3 64 2 64 3 65 2 65 3 66 2 66 3 69 2 69 3 70 2 70 3 71 3 72 3 73 2 73 3 74 2 74 3 75 2 75 3 76 2 76 3 77 2 77 3 79 2 79 3 80 2 80 3 81 2 81 3 82 3 83 3 84 3 85 3 86 2 86 3 87 2 87 3 88 2 88 3 89 2 89 3 90 2 90 3 91 2 91 3 92 2 92 3 96 2 96 3 97 2 97 3 98 3 99 3 100 3 101 3 102 3 103 3 104 2 104 3 105 2 105 3 106 2 106 3 107 2 107 3 108 2 108 3 109 2 109 3 110 2 110 3 113 2 113 3 114 3 115 3 116 2 116 3 117 2 117 3 118 2 118 3 120 2 120 3 121 2 121 3 122 3 123 3 124 2 124 3 125 2 125 3 126 2 126 3 127 2 127 3 128 2 128 3 129 2 129 3 130 2 130 3 131 2 131 3 132 2 132 3 133 2 133 3 134 2 134 3 135 2 135 3 136 2 136 3 138 2 138 3 139 2 139 3 140 2 140 3 141 3 142 3 143 2 143 3 144 2 144 3 145 2 145 3 146 2 146 3 147 2 147 3 148 2 148 3 149 2 149 3 150 2 150 3 151 2 151 3 152 2 152 3 153 2 153 3 154 2 154 3 155 2 155 3 156 2 156 3 157 2 157 3 159 2 159 3 160 2 160 3 161 3 162 3 163 2 163 3 164 3 165 3 166 3 167 3 168 3 169 3 170 3 171 3 172 2 172 3 173 2 173 3 174 2 174 3 175 2 175 3 176 3 177 3 178 2 178 3 180 2 180 3 181 2 181 3 182 3 183 3 184 3 185 3 186 3 187 3 188 3 189 3 190 2 190 3 191 2 191 3 192 2 192 3 193 2 193 3 194 2 194 3 195 2 195 3 196 2 196 3 197 2 197 3 198 2 198 3 199 2 199 3 200 2 200 3 201 2 201 3 203 2 203 3 204 2 204 3 205 3 206 3 207 3 208 3 209 2 209 3 210 2 210 3 211 2 211 3 212 2 212 3 213 2 213 3 214 2 214 3 215 2 215 3 216 2 216 3 217 2 217 3 218 2 218 3 220 2 220 3 221 2 221 3 222 2 222 3 223 3 224 3 225 2 226 2 227 2 228 2 229 2 229 3 230 2 230 3 231 2 231 3 232 2 232 3 233 2 233 3 234 2 235 2 236 2 237 2 238 2 238 3 239 2 239 3 241 3 242 3 243 2 243 3 244 3 245 3 246 3 247 3 248 3 249 3 250 2 250 3 251 2 251 3 252 2 252 3 253 2 253 3 254 2 254 3 255 2 255 3 257 2 257 3 258 2 258 3 259 3 260 3 261 2 261 3 262 2 262 3 263 2 263 3 264 2 264 3 265 2 265 3 268 2 268 3 269 2 269 3 270 2 270 3 271 2 271 3 272 2 272 3 273 2 273 3 274 2 274 3 275 2 275 3 276 2 276 3 277 2 277 3 278 2 278 3 279 2 279 3 280 2 280 3 283 2 283 3 284 2 284 3 285 3 286 3 287 2 287 3 288 2 288 3 289 2 289 3 290 2 290 3 291 2 291 3 292 2 292 3 293 2 293 3 294 2 294 3 295 2 295 3 296 2 296 3 297 2 297 3 298 2 298 3 299 2 299 3 300 2 300 3 301 2 301 3 302 2 302 3 303 2 303 3 304 2 304 3 305 2 305 3 307 2 307 3 308 2 308 3 309 3 310 3 311 2 312 2 313 2 314 2 315 2 315 3 316 2 316 3 317 2 317 3 318 2 318 3 319 2 319 3 320 2 321 2 322 2 323 2 324 2 324 3 325 2 325 3 327 2 327 3 328 2 328 3 329 2 329 3 330 2 330 3 331 3 332 3 333 3 334 3 335 3 336 3 337 3 338 3 339 2 339 3 340 2 340 3 341 2 341 3 342 3 343 3 344 2 344 3 stop_ save_ save_AMBIREPLACE loop_ _RESID _ATOMID1 _ATOMID2 _ORGCODE _NEWCODE 15 244 245 2 1 15 246 247 2 1 15 248 249 2 1 8 114 115 2 1 1 9 9 2 1 1 10 10 2 1 1 11 11 2 1 1 12 12 2 1 2 20 21 2 1 2 22 23 2 1 2 24 25 2 1 2 27 28 2 1 2 29 30 2 1 2 39 40 2 1 3 44 45 2 1 4 57 58 2 1 4 59 60 2 1 5 71 72 2 1 6 82 83 2 1 6 84 85 2 1 7 98 99 2 1 7 100 101 2 1 7 102 103 2 1 9 122 123 2 1 10 141 142 2 1 10 143 143 2 1 10 144 144 2 1 10 145 145 2 1 10 146 146 2 1 10 147 147 2 1 10 148 148 2 1 10 149 149 2 1 10 150 150 2 1 11 161 162 2 1 11 164 168 2 1 11 176 177 2 1 12 182 183 2 1 12 184 185 2 1 12 186 187 2 1 12 188 189 2 1 12 190 190 2 1 12 191 191 2 1 12 192 192 2 1 12 193 193 2 1 13 205 206 2 1 13 207 208 2 1 13 209 209 2 1 13 210 210 2 1 13 211 211 2 1 13 212 212 2 1 14 223 224 2 1 14 225 226 2 1 14 225 226 3 1 14 227 228 2 1 14 227 228 3 1 14 234 235 2 1 14 234 235 3 1 14 236 237 2 1 14 236 237 3 1 16 259 260 2 1 17 272 272 2 1 17 273 273 2 1 17 274 274 2 1 17 274 275 2 1 18 285 286 2 1 19 309 310 2 1 19 311 312 2 1 19 311 312 3 1 19 313 314 2 1 19 313 314 3 1 19 320 321 2 1 19 320 321 3 1 19 322 323 2 1 19 322 323 3 1 20 331 335 2 1 20 342 343 2 1 stop_ save_ save_CHEMSHIFTS loop_ _ATOMID _SHIFTAVG _SHIFTSTD _SHIFTMIN _SHIFTMAX 7 8.183514595031738 0.605506181716919 3.5299999713897705 11.579999923706055 8 4.256645679473877 0.43637600541114807 1.5 6.513999938964844 9 1.3612771034240723 0.2564018666744232 -0.8299999833106995 3.115000009536743 13 177.7345733642578 2.2075653076171875 164.4770050048828 185.41700744628906 14 53.158504486083984 2.005896806716919 43.0 65.51599884033203 15 18.952239990234375 1.8513953685760498 9.788999557495117 32.98500061035156 16 123.17046356201172 3.605541944503784 77.0999984741211 142.80999755859375 18 8.240367889404297 0.6115144491195679 4.920000076293945 12.6899995803833 19 4.290148735046387 0.44984328746795654 1.340000033378601 6.440000057220459 20 1.7973603010177612 0.2707328796386719 -0.44699999690055847 3.2899999618530273 21 1.7758517265319824 0.2764545977115631 -0.4300000071525574 3.2899999618530273 22 1.5748988389968872 0.2676672041416168 -0.6399999856948853 3.3499999046325684 23 1.5573502779006958 0.28540655970573425 -0.75 3.3919999599456787 24 3.1232070922851562 0.23556046187877655 0.8899999856948853 4.691999912261963 25 3.1162424087524414 0.24428287148475647 1.1649999618530273 4.2779998779296875 26 7.3813395500183105 0.631589412689209 2.990000009536743 11.880000114440918 27 6.859374046325684 0.4630416929721832 5.820000171661377 9.819999694824219 28 6.802910327911377 0.4207296669483185 5.820000171661377 10.72700023651123 29 6.796792984008789 0.40138858556747437 4.590000152587891 9.699999809265137 30 6.772766590118408 0.4474624693393707 4.590000152587891 10.175000190734863 31 176.45654296875 2.089411497116089 167.44000244140625 184.50999450683594 32 56.81299591064453 2.3539624214172363 45.0 67.9800033569336 33 30.626073837280273 1.8730239868164062 20.95400047302246 42.50400161743164 34 27.217926025390625 1.27181077003479 12.170000076293945 37.83000183105469 35 43.14790725708008 0.9407836198806763 35.04999923706055 49.0620002746582 36 159.62991333007812 2.5559184551239014 156.1999969482422 175.66200256347656 37 120.7827377319336 3.756092071533203 103.5999984741211 137.60000610351562 38 92.0176773071289 14.175202369689941 7.28000020980835 145.59500122070312 39 74.98541259765625 9.12820816040039 67.5999984741211 112.5 40 76.01354217529297 9.549907684326172 70.0999984741211 112.56300354003906 42 8.319265365600586 0.5771805644035339 4.159999847412109 12.612000465393066 43 4.602485179901123 0.31444475054740906 2.3299999237060547 6.341000080108643 44 2.724351167678833 0.2752618193626404 -0.38999998569488525 6.599999904632568 45 2.680528163909912 0.28250208497047424 0.01899999938905239 4.579999923706055 46 12.300000190734863 0.0 12.300000190734863 12.300000190734863 47 176.4427490234375 1.809494972229004 166.8000030517578 182.6999969482422 48 54.64921188354492 2.0830185413360596 39.79999923706055 62.48500061035156 49 40.81568145751953 1.6816729307174683 28.0 51.090999603271484 50 179.1824188232422 1.862797498703003 170.72000122070312 183.94000244140625 51 120.74278259277344 3.9660122394561768 101.9000015258789 143.52000427246094 55 8.345874786376953 0.6382807493209839 2.609999895095825 12.918999671936035 56 4.673981666564941 0.36620232462882996 1.7519999742507935 6.389999866485596 57 2.8113656044006348 0.31437402963638306 0.18000000715255737 4.46999979019165 58 2.767993211746216 0.33893004059791565 -0.09000000357627869 4.46999979019165 59 7.34009313583374 0.4896742105484009 3.3299999237060547 9.65999984741211 60 7.142783164978027 0.5004696249961853 3.049999952316284 10.800000190734863 61 175.33941650390625 1.8469657897949219 168.22999572753906 181.89999389648438 62 53.52103042602539 1.9334841966629028 41.3129997253418 62.130001068115234 63 38.64683151245117 1.7419816255569458 28.643999099731445 55.09000015258789 64 176.77813720703125 1.3668659925460815 166.3990020751953 181.1999969482422 65 118.99610900878906 4.094730377197266 103.69999694824219 137.49000549316406 66 112.8221435546875 2.369429111480713 102.32599639892578 133.86000061035156 69 8.406197547912598 0.662357747554779 4.730000019073486 12.119999885559082 70 4.682267189025879 0.5575607419013977 1.6399999856948853 6.429999828338623 71 2.9533145427703857 0.4580498933792114 -0.5400000214576721 4.651000022888184 72 2.9028406143188477 0.48830172419548035 -0.8299999833106995 4.685999870300293 73 1.9470908641815186 1.580487608909607 0.25 7.392000198364258 74 174.8333282470703 2.097372055053711 166.73300170898438 182.72500610351562 75 57.94123458862305 3.396778106689453 42.45199966430664 68.53500366210938 76 33.37321472167969 6.493229866027832 19.774999618530273 62.06999969482422 77 120.18592071533203 4.630610942840576 100.4800033569336 135.88999938964844 80 8.338983535766602 0.605002224445343 4.308000087738037 12.170000076293945 81 4.251439094543457 0.4114817678928375 1.7699999809265137 6.289999961853027 82 2.0318682193756104 0.2118758261203766 0.25 3.440000057220459 83 2.0132644176483154 0.21629828214645386 0.33899998664855957 3.440000057220459 84 2.2843823432922363 0.21621741354465485 0.5720000267028809 3.7699999809265137 85 2.269730567932129 0.21683934330940247 0.45399999618530273 3.799999952316284 86 11.960000038146973 0.0 11.960000038146973 11.960000038146973 87 176.953857421875 2.028960704803467 166.8000030517578 183.52000427246094 88 57.35698318481445 2.1293258666992188 44.347999572753906 66.5999984741211 89 29.96653175354004 1.7767767906188965 18.71299934387207 42.33100128173828 90 36.03150177001953 1.3126921653747559 25.100000381469727 51.91999816894531 91 182.4012908935547 2.19032883644104 173.41000366210938 189.4600067138672 92 120.72020721435547 3.6078853607177734 104.54299926757812 138.60000610351562 96 8.21606159210205 0.5887773036956787 5.177000045776367 11.9399995803833 97 4.267677307128906 0.4283386170864105 1.6030000448226929 6.230000019073486 98 2.045281171798706 0.2633664608001709 -0.14000000059604645 4.0 99 2.026970386505127 0.27504482865333557 -0.5149999856948853 4.039999961853027 100 2.315863847732544 0.2782898545265198 0.05999999865889549 3.6600000858306885 101 2.302647113800049 0.2852257192134857 -1.0820000171661377 3.6600000858306885 102 7.217779636383057 0.4720567762851715 3.390000104904175 9.92199993133545 103 7.018017768859863 0.4724757969379425 3.5899999141693115 9.789999961853027 104 176.35421752929688 2.003976583480835 168.0850067138672 182.2209930419922 105 56.56889343261719 2.1534016132354736 46.81999969482422 66.5999984741211 106 29.124996185302734 1.8856854438781738 20.270999908447266 42.19599914550781 107 33.73242950439453 1.1875991821289062 21.639999389648438 41.95100021362305 108 179.63507080078125 1.4414616823196411 171.6999969482422 183.5399932861328 109 119.89456939697266 3.7120959758758545 105.26100158691406 139.5500030517578 110 111.85505676269531 1.9180796146392822 92.48999786376953 133.30099487304688 113 8.339788436889648 0.6700024604797363 3.009999990463257 12.220000267028809 114 3.966886043548584 0.38172876834869385 0.8640000224113464 6.170000076293945 115 3.9041221141815186 0.37741804122924805 1.2699999809265137 6.010000228881836 116 173.98777770996094 1.9178441762924194 163.27200317382812 183.15899658203125 117 45.33299255371094 1.3254097700119019 35.5 55.79999923706055 118 109.72900390625 4.02841854095459 88.30000305175781 135.8000030517578 120 8.249100685119629 0.679536759853363 5.289999961853027 11.388999938964844 121 4.616032600402832 0.4498840272426605 1.9290000200271606 8.899999618530273 122 3.1115550994873047 0.36688652634620667 0.3700000047683716 8.699999809265137 123 3.0606892108917236 0.3857843577861786 0.5199999809265137 8.699999809265137 124 9.059588432312012 2.8479933738708496 3.7939999103546143 17.639999389648438 125 7.061426639556885 0.49078992009162903 3.4600000381469727 9.010000228881836 126 7.991954803466797 0.5511545538902283 3.2100000381469727 10.258999824523926 127 9.946598052978516 2.754570245742798 6.577000141143799 16.530000686645508 128 175.2615203857422 2.034409999847412 166.89999389648438 182.8000030517578 129 56.4625129699707 2.400324583053589 45.79999923706055 66.9800033569336 130 30.2032470703125 2.126858711242676 18.7450008392334 43.29999923706055 131 131.10061645507812 3.398216724395752 122.66999816894531 137.18800354003906 132 119.88253021240234 3.1013708114624023 94.1709976196289 159.9459991455078 133 137.16802978515625 2.287043809890747 115.5199966430664 144.5399932861328 134 119.55225372314453 4.113131046295166 105.0 136.47999572753906 135 192.2431182861328 32.8004150390625 110.0999984741211 256.6000061035156 136 177.85385131835938 18.661338806152344 114.71399688720703 247.15199279785156 138 8.27989673614502 0.6972663402557373 3.427999973297119 11.687999725341797 139 4.182595252990723 0.5597383975982666 1.0299999713897705 6.364999771118164 140 1.7928959131240845 0.2924365997314453 -1.2799999713897705 3.869999885559082 141 1.276884913444519 0.4046349823474884 -2.119999885559082 2.690999984741211 142 1.2196296453475952 0.4060644507408142 -2.0399999618530273 2.990000009536743 143 0.7867761850357056 0.2696510851383209 -1.1399999856948853 1.7699999809265137 147 0.6854910254478455 0.29769623279571533 -1.2200000286102295 2.819999933242798 151 175.8631134033203 1.9768129587173462 167.0 183.10000610351562 152 61.571388244628906 2.723463296890259 51.150001525878906 71.6989974975586 153 38.576690673828125 2.0885488986968994 20.93899917602539 51.875999450683594 154 27.662429809570312 1.879094123840332 9.800000190734863 39.04999923706055 155 17.515913009643555 1.5279169082641602 3.447999954223633 29.799999237060547 156 13.44210433959961 1.7549481391906738 2.700000047683716 29.594999313354492 157 121.50405883789062 4.400582790374756 99.0 138.1199951171875 159 8.221351623535156 0.6530642509460449 4.889999866485596 13.220000267028809 160 4.3103532791137695 0.465629905462265 1.5800000429153442 6.238999843597412 161 1.620345115661621 0.3445586562156677 -1.312999963760376 3.184000015258789 162 1.5438716411590576 0.3661790192127228 -1.5099999904632568 3.184000015258789 163 1.5109328031539917 0.3369133174419403 -1.059999942779541 3.9000000953674316 164 0.7606368660926819 0.2791287302970886 -1.7599999904632568 2.364000082015991 168 0.7373870611190796 0.2886827886104584 -1.6519999504089355 2.7799999713897705 172 177.0109405517578 2.0499062538146973 167.49000549316406 189.77999877929688 173 55.65414047241211 2.16570782661438 44.599998474121094 65.83000183105469 174 42.237762451171875 1.9042725563049316 26.399999618530273 53.70000076293945 175 26.73722267150879 1.2335354089736938 15.569000244140625 41.21699905395508 176 24.60611343383789 1.6707730293273926 10.944999694824219 31.829999923706055 177 24.081462860107422 1.753603458404541 12.5 30.399999618530273 178 121.80931854248047 3.9641122817993164 98.55999755859375 144.5500030517578 180 8.192026138305664 0.6154007315635681 3.630000114440918 12.460000038146973 181 4.268017768859863 0.43804535269737244 1.4199999570846558 6.170000076293945 182 1.7842830419540405 0.2489124983549118 -0.28999999165534973 3.7699999809265137 183 1.7605440616607666 0.263249933719635 -0.4490000009536743 3.7699999809265137 184 1.3792163133621216 0.2582121193408966 -0.8199999928474426 3.009999990463257 185 1.363218903541565 0.276718407869339 -0.8740000128746033 2.990000009536743 186 1.6123543977737427 0.23491482436656952 -1.6799999475479126 7.710000038146973 187 1.6024508476257324 0.2344396561384201 -1.0160000324249268 3.609999895095825 188 2.9249486923217773 0.19203898310661316 1.1649999618530273 4.361000061035156 189 2.9173429012298584 0.20014697313308716 1.1299999952316284 4.550000190734863 190 7.425440788269043 0.686776340007782 2.250999927520752 9.899999618530273 194 176.7047119140625 2.087764024734497 121.15599822998047 185.0 195 56.95152282714844 2.218111991882324 46.099998474121094 63.380001068115234 196 32.74470901489258 1.8571346998214722 20.996000289916992 46.599998474121094 197 24.89298439025879 1.2336968183517456 17.299999237060547 40.5 198 28.891706466674805 1.268900990486145 21.198999404907227 42.599998474121094 199 41.84556198120117 0.9224089980125427 29.215999603271484 52.19599914550781 200 121.04515075683594 3.8740358352661133 101.0999984741211 140.3000030517578 201 70.06890106201172 45.05128479003906 31.0 132.8000030517578 203 8.248208045959473 0.6014547944068909 4.864999771118164 11.890000343322754 204 4.398789882659912 0.47498393058776855 1.809999942779541 6.349999904632568 205 2.0398285388946533 0.33754053711891174 -1.0499999523162842 3.872999906539917 206 2.0073351860046387 0.3497019410133362 -0.9900000095367432 3.1500000953674316 207 2.434250831604004 0.35824164748191833 -0.4050000011920929 4.400000095367432 208 2.4058961868286133 0.387155145406723 -0.4690000116825104 4.239999771118164 209 1.8936500549316406 0.49596261978149414 -0.20999999344348907 17.059999465942383 213 176.21641540527344 2.1142232418060303 168.1999969482422 183.15899658203125 214 56.147499084472656 2.2536184787750244 45.5 66.56300354003906 215 32.991939544677734 2.2820346355438232 21.40399932861328 46.459999084472656 216 32.012115478515625 1.284691333770752 20.461000442504883 37.95899963378906 217 17.223947525024414 2.1681838035583496 0.0 41.369998931884766 218 120.02911376953125 3.6252450942993164 87.5999984741211 134.8000030517578 221 8.36600112915039 0.7216965556144714 4.809999942779541 12.026000022888184 222 4.60741662979126 0.5727484822273254 1.7799999713897705 6.559999942779541 223 2.9950942993164062 0.3717307150363922 0.17000000178813934 4.320000171661377 224 2.9544262886047363 0.3866257667541504 0.30000001192092896 4.309999942779541 225 7.059475898742676 0.31345224380493164 3.049999952316284 8.079999923706055 226 7.0658440589904785 0.31302157044410706 3.049999952316284 8.149999618530273 227 7.094881057739258 0.31906718015670776 5.179999828338623 8.800000190734863 228 7.099069595336914 0.3180108964443207 5.179999828338623 8.800000190734863 229 7.026278018951416 0.41548752784729004 4.53000020980835 9.5 230 175.5385284423828 2.040545701980591 166.84500122070312 183.76699829101562 231 58.15851593017578 2.6275482177734375 47.310001373291016 69.82099914550781 232 39.886474609375 2.109778642654419 25.520000457763672 50.400001525878906 233 137.40109252929688 2.8405086994171143 127.83999633789062 141.33799743652344 234 131.46397399902344 1.3001116514205933 118.5 135.89999389648438 235 131.48046875 1.2340177297592163 119.0999984741211 137.1999969482422 236 130.61634826660156 1.5273618698120117 114.75399780273438 134.49899291992188 237 130.7011260986328 1.2250581979751587 118.03399658203125 134.10000610351562 238 129.21023559570312 1.721961259841919 116.45800018310547 138.60000610351562 239 120.5868148803711 4.217533111572266 102.76000213623047 139.02000427246094 241 8.510000228881836 0.0 8.510000228881836 8.510000228881836 243 4.392682075500488 0.33206427097320557 1.6299999952316284 6.050000190734863 244 2.068452835083008 0.3551379144191742 -0.7799999713897705 4.019999980926514 245 2.0211620330810547 0.36491280794143677 -0.5830000042915344 3.7899999618530273 246 1.931809425354004 0.320126473903656 -0.9300000071525574 3.9000000953674316 247 1.910332441329956 0.334687739610672 -0.8999999761581421 3.9000000953674316 248 3.647846221923828 0.35915952920913696 0.6299999952316284 5.35699987411499 249 3.6222317218780518 0.38787078857421875 -0.25699999928474426 5.35699987411499 250 176.71243286132812 1.5930302143096924 168.427001953125 182.3000030517578 251 63.3223762512207 1.6001935005187988 50.119998931884766 70.66999816894531 252 31.814680099487305 1.2533351182937622 25.440000534057617 43.70000076293945 253 27.212966918945312 1.1464895009994507 19.309999465942383 33.78499984741211 254 50.348968505859375 1.051924705505371 40.04600143432617 66.22100067138672 255 131.97743225097656 10.88617992401123 31.270000457763672 145.2570037841797 257 8.285497665405273 0.5993433594703674 3.759999990463257 13.130000114440918 258 4.485165119171143 0.41254371404647827 1.4299999475479126 6.460000038146973 259 3.8777427673339844 0.26546710729599 1.6200000047683716 5.414000034332275 260 3.8537776470184326 0.2853775918483734 1.4900000095367432 5.010000228881836 261 5.30740213394165 1.094597339630127 0.0 9.362000465393066 262 174.67311096191406 1.8234028816223145 164.47000122070312 182.91400146484375 263 58.70703125 2.16618013381958 45.130001068115234 68.4000015258789 264 63.776390075683594 1.5507348775863647 52.606998443603516 73.9000015258789 265 116.27235412597656 3.6779074668884277 100.8499984741211 133.6840057373047 268 8.245479583740234 0.624873697757721 5.544000148773193 11.574000358581543 269 4.464390754699707 0.4847802221775055 0.8700000047683716 6.360000133514404 270 4.170406341552734 0.33542487025260925 0.9200000166893005 8.345999717712402 271 4.889747619628906 1.6471155881881714 0.3199999928474426 8.210000038146973 272 1.1444441080093384 0.2301834523677826 -0.8399999737739563 3.5399999618530273 276 174.59271240234375 1.8105021715164185 165.5 184.43099975585938 277 62.17328643798828 2.6811916828155518 51.61000061035156 72.7969970703125 278 69.64492797851562 1.8436871767044067 29.969999313354492 81.5260009765625 279 21.51420021057129 1.1855573654174805 11.699999809265137 32.540000915527344 280 115.48281860351562 4.870949745178223 97.69999694824219 134.0 283 8.291226387023926 0.7966963648796082 4.49399995803833 11.670000076293945 284 4.689746379852295 0.5292486548423767 2.2799999713897705 6.75 285 3.1882569789886475 0.36350080370903015 0.41999998688697815 4.539999961853027 286 3.1367480754852295 0.37068283557891846 0.7699999809265137 4.489999771118164 287 7.13862943649292 0.35695767402648926 4.693999767303467 8.930000305175781 288 10.105918884277344 0.5703031420707703 5.159999847412109 13.289999961853027 289 7.325183391571045 0.41066133975982666 4.889999866485596 8.979999542236328 290 7.2921247482299805 0.3280643820762634 4.900000095367432 8.5 291 6.873471260070801 0.4182710647583008 3.877000093460083 8.89799976348877 292 6.995671272277832 0.40511658787727356 4.920000076293945 10.899999618530273 293 176.0688934326172 2.020747423171997 168.16900634765625 181.88699340820312 294 57.6414909362793 2.598252773284912 44.685001373291016 69.75700378417969 295 30.008874893188477 2.0506937503814697 21.100000381469727 43.02000045776367 296 110.13434600830078 1.8693187236785889 102.52999877929688 114.5999984741211 297 126.42292785644531 2.0713577270507812 109.30400085449219 132.3459930419922 298 127.46170806884766 1.423911452293396 120.19999694824219 130.6999969482422 299 138.143798828125 7.614274024963379 118.37000274658203 177.7100067138672 300 120.55645751953125 2.197629928588867 107.67900085449219 137.60000610351562 301 114.14812469482422 1.7206768989562988 81.81199645996094 124.0999984741211 302 121.41801452636719 1.8173834085464478 113.31999969482422 138.38999938964844 303 123.70201110839844 2.0427212715148926 91.61599731445312 131.5399932861328 304 121.75656127929688 4.332334995269775 101.75 134.88999938964844 305 129.412353515625 2.3086047172546387 106.75 147.42999267578125 307 8.325221061706543 0.7447068095207214 5.059999942779541 11.958000183105469 308 4.622586727142334 0.5605822801589966 1.2000000476837158 6.730000019073486 309 2.910240411758423 0.36758482456207275 0.6800000071525574 4.699999809265137 310 2.864849805831909 0.3850027024745941 -0.19200000166893005 4.699999809265137 311 6.944991111755371 0.29627829790115356 4.98199987411499 8.527000427246094 312 6.9447245597839355 0.3021981120109558 4.429999828338623 10.49899959564209 313 6.709320545196533 0.23116149008274078 4.579999923706055 7.860000133514404 314 6.712393283843994 0.23765312135219574 4.559999942779541 8.5 315 9.166504859924316 1.4332093000411987 5.989999771118164 13.748000144958496 316 175.46844482421875 2.023038387298584 167.86000061035156 182.91700744628906 317 58.100738525390625 2.587444305419922 45.20000076293945 65.80000305175781 318 39.259117126464844 2.203944444656372 28.81999969482422 57.731998443603516 319 128.78890991210938 3.170257091522217 117.69999694824219 138.6999969482422 320 132.70449829101562 1.2876076698303223 116.44000244140625 138.64700317382812 321 132.58303833007812 1.6111780405044556 113.00299835205078 136.6999969482422 322 117.9210433959961 1.6579090356826782 110.69999694824219 159.56700134277344 323 117.8888168334961 1.5530812740325928 113.0999984741211 134.00900268554688 324 156.51222229003906 2.1895675659179688 153.5399932861328 162.6999969482422 325 120.68505859375 4.323572635650635 100.09300231933594 144.9600067138672 328 8.285381317138672 0.6911967992782593 3.9800000190734863 11.65999984741211 329 4.182755947113037 0.579109787940979 0.972000002861023 6.236000061035156 330 1.9864184856414795 0.3159887492656708 -0.5600000023841858 3.627000093460083 331 0.8328688144683838 0.2646109461784363 -1.090000033378601 2.559999942779541 335 0.8085747957229614 0.2879272401332855 -2.319999933242798 3.319999933242798 339 175.65750122070312 1.943466067314148 165.6540069580078 183.2050018310547 340 62.42753982543945 2.914581060409546 51.099998474121094 70.0199966430664 341 32.67983627319336 1.845023274421692 20.554000854492188 42.83700180053711 342 21.44317626953125 1.4338912963867188 11.600000381469727 32.27000045776367 343 21.298906326293945 1.6163499355316162 11.300000190734863 31.10300064086914 344 121.112060546875 4.676218032836914 96.29000091552734 143.2899932861328 346 7.608758449554443 0.38503801822662354 6.050000190734863 8.529999732971191 347 6.910170078277588 0.7659341096878052 5.619999885559082 8.029999732971191 348 6.604978561401367 0.7407849431037903 5.659999847412109 8.229999542236328 349 8.144478797912598 0.22151915729045868 6.949999809265137 8.970000267028809 350 6.0769171714782715 0.23015959560871124 5.190000057220459 6.679999828338623 351 2.6297924518585205 0.17462772130966187 1.6390000581741333 3.009999990463257 352 2.7808265686035156 0.19219686090946198 1.940000057220459 3.3399999141693115 353 4.9561638832092285 0.13674648106098175 4.019999980926514 5.269999980926514 354 4.346757888793945 0.23542746901512146 2.0759999752044678 4.690000057220459 355 4.094616413116455 0.2071796953678131 2.9089999198913574 4.550000190734863 356 4.07249641418457 0.1806161105632782 3.0859999656677246 4.460000038146973 357 155.12237548828125 0.6921768188476562 153.10000610351562 155.69000244140625 361 141.70420837402344 0.5952394604682922 139.0 142.6999969482422 362 85.47771453857422 0.6226916313171387 82.9000015258789 86.27100372314453 363 40.47137451171875 0.897165834903717 36.22800064086914 42.933998107910156 364 78.66456604003906 1.332416296005249 72.70999908447266 81.69000244140625 365 87.38136291503906 0.6241480708122253 86.0999984741211 88.70700073242188 366 68.25552368164062 0.5302584767341614 67.41000366210938 69.70800018310547 367 226.10000610351562 1.2727922201156616 225.1999969482422 227.0 368 216.35000610351562 0.0707106813788414 216.3000030517578 216.39999389648438 369 80.1500015258789 1.3543580770492554 77.4000015258789 81.69999694824219 370 233.5 0.0 233.5 233.5 377 -3.1269752979278564 9.5565185546875 -45.29100036621094 35.47999954223633 378 7.67315149307251 0.9352366328239441 5.5 9.850000381469727 379 7.399509906768799 0.8271858096122742 5.710000038146973 9.100000381469727 380 5.561028957366943 0.47284114360809326 1.9900000095367432 6.389999866485596 381 7.504451274871826 0.258137971162796 6.349999904632568 8.305000305175781 382 5.903026103973389 0.3050260543823242 4.789999961853027 6.570000171661377 383 2.1039812564849854 0.2287159413099289 1.0399999618530273 2.819999933242798 384 2.3532683849334717 0.20413707196712494 1.350000023841858 2.819999933242798 385 4.7463884353637695 0.1666736900806427 4.0 5.25 386 4.138740539550781 0.3109350800514221 1.5800000429153442 4.829999923706055 387 4.055525779724121 0.2753150165081024 2.569999933242798 4.769999980926514 388 4.038797378540039 0.2205304354429245 3.240000009536743 4.570000171661377 391 98.744140625 0.40025532245635986 97.36000061035156 99.19999694824219 392 143.39999389648438 0.5807525515556335 141.57000732421875 144.6999969482422 393 87.74810791015625 0.8214946985244751 85.4000015258789 88.52999877929688 394 40.78764343261719 0.6686296463012695 37.729000091552734 42.27000045776367 395 77.41142272949219 1.6422759294509888 71.89900207519531 80.0 396 86.02361297607422 1.2243413925170898 83.93000030517578 88.19999694824219 397 65.30326080322266 4.618399620056152 47.77000045776367 68.4000015258789 400 97.44444274902344 1.072510004043579 95.0999984741211 98.5999984741211 407 1.1796823740005493 13.496674537658691 -9.413999557495117 52.72100067138672 408 12.50622844696045 0.633406937122345 9.880000114440918 13.520000457763672 409 7.870914459228516 1.6370799541473389 3.950000047683716 10.479999542236328 410 6.808225631713867 0.8066127300262451 3.950000047683716 8.260000228881836 411 7.789413928985596 0.22151802480220795 6.380000114440918 8.4399995803833 412 5.8451104164123535 0.2626512348651886 4.960000038146973 6.495999813079834 413 2.601015090942383 0.2477283775806427 0.6299999952316284 3.753000020980835 414 2.6481752395629883 0.17784659564495087 1.850000023841858 3.1059999465942383 415 4.904137134552002 0.14284133911132812 4.210000038146973 5.400000095367432 416 4.310650825500488 0.15814054012298584 3.6600000858306885 4.809999942779541 417 4.078181266784668 0.18910285830497742 3.5399999618530273 4.519999980926514 418 4.079006195068359 0.19966426491737366 3.490000009536743 4.46999979019165 423 138.9486083984375 0.9130544066429138 136.10000610351562 139.88999938964844 424 85.52347564697266 0.7593062520027161 83.66000366210938 87.51000213623047 425 40.35840606689453 1.0607198476791382 39.189998626708984 44.380001068115234 426 78.11668395996094 1.6706238985061646 72.30000305175781 79.4000015258789 427 87.2212142944336 1.1092844009399414 85.44000244140625 89.4000015258789 428 67.45378875732422 1.6074124574661255 64.1050033569336 69.19999694824219 429 147.04444885253906 0.27888667583465576 146.6999969482422 147.6999969482422 430 75.375 0.22173558175563812 75.0999984741211 75.5999984741211 432 236.93333435058594 0.05773502588272095 236.89999389648438 237.0 440 2.25362491607666 14.18601131439209 -20.91900062561035 47.10200119018555 441 13.4918794631958 0.7018177509307861 10.720000267028809 14.460000038146973 442 7.357889175415039 0.23523075878620148 6.039999961853027 8.329999923706055 443 1.5311541557312012 0.23295004665851593 0.41999998688697815 2.0199999809265137 447 5.965145587921143 0.23839305341243744 4.690000057220459 6.619999885559082 448 2.1223340034484863 0.20473039150238037 1.2949999570846558 2.7799999713897705 449 2.393946647644043 0.1812119036912918 1.2599999904632568 2.8399999141693115 450 4.8098883628845215 0.12512356042861938 4.059999942779541 5.409999847412109 451 4.160554885864258 0.1986289769411087 2.6670000553131104 4.630000114440918 452 4.0389404296875 0.2718513607978821 2.7339999675750732 4.639999866485596 453 4.046608924865723 0.18311549723148346 3.556999921798706 4.610000133514404 457 139.37799072265625 0.4638642370700836 137.1999969482422 140.10000610351562 458 14.484999656677246 0.15796402096748352 14.199999809265137 14.800000190734863 459 87.2109375 0.6633521318435669 84.9000015258789 87.88999938964844 460 40.190433502197266 0.6508978009223938 37.70000076293945 41.529998779296875 461 77.51663970947266 1.5580023527145386 73.3499984741211 79.9000015258789 462 86.18000030517578 0.9575547575950623 84.5999984741211 88.48999786376953 463 66.70526123046875 1.3441659212112427 63.31999969482422 68.4000015258789 465 159.31875610351562 0.7538512349128723 158.39999389648438 160.5 470 2.222416639328003 13.259088516235352 -4.670000076293945 47.78499984741211 471 7.6595234870910645 0.3964824676513672 6.400000095367432 8.670999526977539 472 7.301315784454346 0.7913281321525574 5.590000152587891 8.800000190734863 473 6.9251885414123535 0.5485884547233582 5.980000019073486 8.503000259399414 474 7.974298477172852 0.24762111902236938 7.229000091552734 8.779000282287598 475 5.850609302520752 0.20028959214687347 4.980000019073486 6.295000076293945 476 6.85366678237915 0.13900479674339294 6.74399995803833 7.010000228881836 477 4.604976654052734 0.1883365660905838 3.6080000400543213 5.570000171661377 478 4.601389408111572 0.18225497007369995 4.099999904632568 5.409999847412109 479 4.472301483154297 0.15356896817684174 3.700000047683716 5.289999961853027 480 4.250020980834961 0.19584329426288605 3.76200008392334 4.6519999504089355 481 4.215069770812988 0.205191969871521 3.509999990463257 4.690000057220459 482 153.3640899658203 1.7751597166061401 148.3000030517578 157.60000610351562 485 157.12033081054688 0.7587056756019592 156.46600341796875 157.95199584960938 486 139.55734252929688 1.8059399127960205 135.10000610351562 144.0469970703125 487 91.08995819091797 2.0851149559020996 84.4000015258789 96.20099639892578 488 74.53901672363281 2.6088356971740723 65.24500274658203 79.69999694824219 489 72.79381561279297 3.2203590869903564 62.834999084472656 78.22699737548828 490 82.05919647216797 3.0715577602386475 71.99299621582031 87.41799926757812 491 64.62989044189453 3.9904017448425293 51.143001556396484 70.3499984741211 492 222.0516357421875 3.783705234527588 210.5 227.0 493 215.0069580078125 3.7477643489837646 203.9810028076172 224.60000610351562 494 80.18282318115234 2.884347915649414 75.5199966430664 87.3010025024414 495 230.08033752441406 2.5776426792144775 223.3769989013672 235.8000030517578 496 169.35960388183594 2.7094976902008057 160.2530059814453 173.60000610351562 503 -2.737386465072632 1.7685920000076294 -4.607999801635742 2.200000047683716 504 7.953150272369385 0.6911166310310364 5.97599983215332 8.96399974822998 505 7.3215532302856445 0.7164333462715149 5.230000019073486 8.821000099182129 506 5.452714920043945 0.266167551279068 4.889999866485596 6.474999904632568 507 7.676182270050049 0.21175450086593628 6.991000175476074 8.460000038146973 508 5.548370361328125 0.17258326709270477 4.376999855041504 6.199999809265137 509 7.653500080108643 1.3236851692199707 6.28000020980835 8.979999542236328 510 4.342243671417236 0.20267826318740845 3.880000114440918 5.060999870300293 511 4.400836944580078 0.1577298492193222 4.059999942779541 4.980000019073486 512 4.33681583404541 0.16637751460075378 3.61299991607666 4.840000152587891 513 4.217239856719971 0.24386830627918243 2.7869999408721924 4.605999946594238 514 4.199828147888184 0.2840864360332489 2.7009999752044678 5.035999774932861 516 162.231201171875 6.7503814697265625 154.17999267578125 168.8000030517578 517 96.95362854003906 1.5757886171340942 90.927001953125 99.71199798583984 518 140.88055419921875 1.5092244148254395 136.1999969482422 145.02000427246094 519 92.31561279296875 1.9733048677444458 86.65699768066406 95.80000305175781 520 74.55885314941406 3.219928741455078 65.06500244140625 93.76100158691406 521 71.43290710449219 3.2358744144439697 59.84299850463867 82.14600372314453 522 81.34971618652344 2.8482346534729004 71.83399963378906 86.80000305175781 523 63.39887237548828 3.496131658554077 50.26100158691406 68.23600006103516 524 152.0396728515625 6.3212432861328125 147.1280059814453 178.83399963378906 525 187.85755920410156 13.874052047729492 164.11300659179688 198.3489990234375 526 97.52107238769531 2.050429105758667 93.6240005493164 102.62300109863281 534 -2.9097585678100586 1.6841826438903809 -4.989999771118164 0.6200000047683716 535 12.439623832702637 0.990735650062561 6.909999847412109 13.729999542236328 536 7.306971549987793 1.0646684169769287 5.468999862670898 9.187999725341797 537 6.613443374633789 0.8937020301818848 5.400000095367432 8.973999977111816 538 7.563143730163574 0.3497268855571747 6.800000190734863 8.458000183105469 539 5.608674049377441 0.38003814220428467 3.609999895095825 6.139999866485596 540 6.449999809265137 0.0 6.449999809265137 6.449999809265137 541 4.554388046264648 0.2151414155960083 3.6700000762939453 5.324999809265137 542 4.518767356872559 0.2255139797925949 3.7980000972747803 5.650000095367432 543 4.425164222717285 0.13834139704704285 3.4600000381469727 4.849999904632568 544 4.224467754364014 0.18397156894207 3.740000009536743 4.645999908447266 545 4.222456932067871 0.1847556233406067 3.805000066757202 4.609000205993652 546 155.5223388671875 1.293989658355713 154.28700256347656 157.6199951171875 549 160.7099151611328 1.0106821060180664 159.26499938964844 162.29200744628906 550 136.56736755371094 1.9069539308547974 132.27999877929688 143.0 551 91.09033966064453 2.089912176132202 84.00399780273438 94.54000091552734 552 73.82657623291016 3.048114061355591 64.73500061035156 79.19999694824219 553 72.20550537109375 3.2795937061309814 62.40800094604492 81.0 554 81.37861633300781 3.279918909072876 72.0790023803711 87.0999984741211 555 64.07980346679688 4.5495500564575195 50.36000061035156 71.13200378417969 556 146.32870483398438 3.843552589416504 127.30699920654297 152.10000610351562 557 74.52392578125 1.9289268255233765 70.37000274658203 77.85299682617188 558 162.40350341796875 0.5041689276695251 161.5500030517578 162.9759979248047 559 231.52041625976562 5.914133071899414 217.0050048828125 238.05499267578125 560 168.7535400390625 1.58573579788208 165.53399658203125 171.96200561523438 568 -2.6145517826080322 1.593563437461853 -5.243000030517578 0.5600000023841858 569 13.093894958496094 1.1909106969833374 10.343000411987305 14.755000114440918 570 5.461101055145264 0.27805259823799133 4.820000171661377 6.327000141143799 571 7.766262531280518 0.18793484568595886 7.119999885559082 8.229999542236328 572 5.609624862670898 0.18084347248077393 5.078999996185303 6.139999866485596 573 6.673999786376953 0.0 6.673999786376953 6.673999786376953 574 4.3860297203063965 0.2244763970375061 3.799999952316284 5.199999809265137 575 4.484962463378906 0.17013122141361237 3.7049999237060547 4.989999771118164 576 4.3895955085754395 0.13822872936725616 3.734999895095825 4.650000095367432 577 4.221456527709961 0.25414979457855225 3.132999897003174 4.60099983215332 578 4.212723731994629 0.22979708015918732 3.492000102996826 4.715000152587891 579 151.0721435546875 0.948954164981842 149.80799865722656 153.13299560546875 580 165.6481475830078 1.1161712408065796 164.02000427246094 167.4759979248047 581 103.0534439086914 1.7747119665145874 96.41699981689453 107.56099700927734 582 141.19544982910156 1.8279601335525513 134.8000030517578 145.6999969482422 583 91.75715637207031 2.081657648086548 86.76000213623047 94.81700134277344 584 74.1707763671875 2.4581551551818848 65.21199798583984 83.0 585 72.3604507446289 3.301755905151367 62.26100158691406 80.52799987792969 586 81.63806915283203 2.704878807067871 72.06700134277344 86.9280014038086 587 63.77363204956055 3.5250418186187744 50.50699996948242 68.98200225830078 588 145.1510467529297 2.273710250854492 139.49400329589844 148.71800231933594 589 160.5488739013672 2.4707205295562744 154.5 165.2830047607422 598 -3.1771080493927 1.6144437789916992 -5.01800012588501 0.25 10 1.3612771034240723 0.2564018666744232 -0.8299999833106995 3.115000009536743 11 1.3612771034240723 0.2564018666744232 -0.8299999833106995 3.115000009536743 12 1.3612771034240723 0.2564018666744232 -0.8299999833106995 3.115000009536743 144 0.7867761850357056 0.2696510851383209 -1.1399999856948853 1.7699999809265137 145 0.7867761850357056 0.2696510851383209 -1.1399999856948853 1.7699999809265137 146 0.7867761850357056 0.2696510851383209 -1.1399999856948853 1.7699999809265137 148 0.6854910254478455 0.29769623279571533 -1.2200000286102295 2.819999933242798 149 0.6854910254478455 0.29769623279571533 -1.2200000286102295 2.819999933242798 150 0.6854910254478455 0.29769623279571533 -1.2200000286102295 2.819999933242798 165 0.7606368660926819 0.2791287302970886 -1.7599999904632568 2.364000082015991 166 0.7606368660926819 0.2791287302970886 -1.7599999904632568 2.364000082015991 167 0.7606368660926819 0.2791287302970886 -1.7599999904632568 2.364000082015991 169 0.7373870611190796 0.2886827886104584 -1.6519999504089355 2.7799999713897705 170 0.7373870611190796 0.2886827886104584 -1.6519999504089355 2.7799999713897705 171 0.7373870611190796 0.2886827886104584 -1.6519999504089355 2.7799999713897705 191 7.425440788269043 0.686776340007782 2.250999927520752 9.899999618530273 192 7.425440788269043 0.686776340007782 2.250999927520752 9.899999618530273 193 7.425440788269043 0.686776340007782 2.250999927520752 9.899999618530273 210 1.8936500549316406 0.49596261978149414 -0.20999999344348907 17.059999465942383 211 1.8936500549316406 0.49596261978149414 -0.20999999344348907 17.059999465942383 212 1.8936500549316406 0.49596261978149414 -0.20999999344348907 17.059999465942383 273 1.1444441080093384 0.2301834523677826 -0.8399999737739563 3.5399999618530273 274 1.1444441080093384 0.2301834523677826 -0.8399999737739563 3.5399999618530273 275 1.1444441080093384 0.2301834523677826 -0.8399999737739563 3.5399999618530273 332 0.8328688144683838 0.2646109461784363 -1.090000033378601 2.559999942779541 333 0.8328688144683838 0.2646109461784363 -1.090000033378601 2.559999942779541 334 0.8328688144683838 0.2646109461784363 -1.090000033378601 2.559999942779541 336 0.8085747957229614 0.2879272401332855 -2.319999933242798 3.319999933242798 337 0.8085747957229614 0.2879272401332855 -2.319999933242798 3.319999933242798 338 0.8085747957229614 0.2879272401332855 -2.319999933242798 3.319999933242798 stop_ save_ save_ATOMNOM loop_ _BMRBID _ATOMID 611 615 9 619 331 789 335 790 331 791 335 791 stop_ save_ save_METHYLS loop_ _RESID _NAME _PSEUDO 1 HB1 MB 1 HB2 MB 1 HB3 MB 10 HG21 MG 10 HG22 MG 10 HG23 MG 10 HD11 MD 10 HD12 MD 10 HD13 MD 11 HD11 MD1 11 HD12 MD1 11 HD13 MD1 11 HD21 MD2 11 HD22 MD2 11 HD23 MD2 12 HZ1 QZ 12 HZ2 QZ 12 HZ3 QZ 13 HE1 ME 13 HE2 ME 13 HE3 ME 17 HG21 MG 17 HG22 MG 17 HG23 MG 20 HG11 MG1 20 HG12 MG1 20 HG13 MG1 20 HG21 MG2 20 HG22 MG2 20 HG23 MG2 stop_ save_ save_METHYLENES loop_ _RESID _ATOM1 _ATOM2 _NEW1 _NEW2 15 HB1 HB2 HB2 HB3 15 HG1 HG2 HG2 HG3 15 HD1 HD2 HD2 HD3 8 HA1 HA2 HA2 HA3 2 HB1 HB2 HB2 HB3 2 HG1 HG2 HG2 HG3 2 HD1 HD2 HD2 HD3 4 HB1 HB2 HB2 HB3 3 HB1 HB2 HB2 HB3 5 HB1 HB2 HB2 HB3 7 HB1 HB2 HB2 HB3 7 HG1 HG2 HG2 HG3 6 HB1 HB2 HB2 HB3 6 HG1 HG2 HG2 HG3 9 HB1 HB2 HB2 HB3 10 HG11 HG12 HG12 HG13 11 HB1 HB2 HB2 HB3 12 HB1 HB2 HB2 HB3 12 HG1 HG2 HG2 HG3 12 HD1 HD2 HD2 HD3 12 HE1 HE2 HE2 HE3 13 HB1 HB2 HB2 HB3 13 HG1 HG2 HG2 HG3 14 HB1 HB2 HB2 HB3 16 HB1 HB2 HB2 HB3 18 HB1 HB2 HB2 HB3 19 HB1 HB2 HB2 HB3 stop_ save_