# Number of dimensions 3 #INAME 1 1H #INAME 2 13C #INAME 3 15N 106 9.486 175.140 134.473 2 ? 1.327e+03 0.00e+00 m 0 1163 1161 1162 0 107 9.233 175.972 131.767 2 ? 3.885e+03 0.00e+00 m 0 0 0 0 0 108 9.274 176.148 129.970 2 ? 2.683e+03 0.00e+00 m 0 397 395 396 0 109 9.066 173.627 129.754 2 ? 4.209e+03 0.00e+00 m 0 1084 1082 1083 0 110 8.442 177.045 129.086 2 ? 4.914e+03 0.00e+00 m 0 1224 1222 1223 0 111 8.896 176.369 128.579 2 ? 5.278e+03 0.00e+00 m 0 0 0 0 0 112 8.384 175.050 127.891 2 ? 8.226e+03 0.00e+00 m 0 0 0 0 0 113 8.723 174.453 127.765 2 ? 5.415e+03 0.00e+00 m 0 1641 1639 1640 0 114 8.348 174.294 127.794 2 ? 1.454e+04 0.00e+00 m 0 1680 1678 1679 0 115 8.436 175.835 127.572 2 ? 1.688e+03 0.00e+00 m 0 0 0 0 0 116 8.949 174.522 127.445 2 ? 4.442e+03 0.00e+00 m 0 1566 1564 1565 0 117 8.322 176.059 127.097 2 ? 6.877e+03 0.00e+00 m 0 0 0 0 0 118 7.988 175.294 127.068 2 ? 8.373e+03 0.00e+00 m 0 0 0 0 0 119 8.355 174.328 126.752 2 ? 2.956e+03 0.00e+00 m 0 0 0 0 0 120 8.870 178.411 126.465 2 ? 3.124e+03 0.00e+00 m 0 588 586 587 0 121 8.768 176.567 126.582 2 ? 6.178e+03 0.00e+00 m 0 1540 1538 1539 0 122 8.349 176.287 126.600 2 ? 7.192e+03 0.00e+00 m 0 0 0 0 0 123 7.861 174.032 126.621 2 ? 4.147e+03 0.00e+00 m 0 0 0 0 0 124 8.303 175.641 126.270 2 ? 6.250e+03 0.00e+00 m 0 0 0 0 0 125 8.270 174.501 126.349 2 ? 2.815e+03 0.00e+00 m 0 0 0 0 0 126 8.468 175.997 126.058 2 ? 5.873e+03 0.00e+00 m 0 0 0 0 0 127 7.744 173.829 126.040 2 ? 1.904e+04 0.00e+00 m 0 195 193 194 0 128 8.378 176.059 125.846 2 ? 3.806e+03 0.00e+00 m 0 0 0 0 0 129 7.765 173.499 125.746 2 ? 1.570e+03 0.00e+00 m 0 2050 2048 2049 0 130 8.291 177.020 125.427 2 ? 1.291e+03 0.00e+00 m 0 0 0 0 0 131 8.338 176.064 125.547 2 ? 6.435e+03 0.00e+00 m 0 0 0 0 0 132 8.584 174.957 125.470 2 ? 5.190e+03 0.00e+00 m 0 320 318 319 0 133 7.931 175.160 125.244 2 ? 1.541e+04 0.00e+00 m 0 0 0 0 0 134 8.933 174.021 125.306 2 ? 5.222e+03 0.00e+00 m 0 369 367 368 0 135 8.185 173.240 125.359 2 ? 7.237e+03 0.00e+00 m 0 539 537 538 0 136 8.117 176.124 125.025 2 ? 2.278e+03 0.00e+00 m 0 0 0 0 0 137 8.011 175.669 125.061 2 ? 2.840e+04 0.00e+00 m 0 1817 1815 1816 0 138 8.285 177.407 124.677 2 ? 1.591e+04 0.00e+00 m 0 1495 1493 1494 0 139 8.223 177.371 124.701 2 ? 6.805e+03 0.00e+00 m 0 0 0 0 0 140 8.339 176.309 124.773 2 ? 2.642e+03 0.00e+00 m 0 0 0 0 0 141 8.956 175.552 124.845 2 ? 3.337e+03 0.00e+00 m 0 299 286 298 0 142 7.202 174.809 124.777 2 ? 7.430e+03 0.00e+00 m 0 810 808 809 0 143 9.451 174.162 124.737 2 ? 4.147e+03 0.00e+00 m 0 1584 1582 1583 0 144 8.919 173.074 124.811 2 ? 6.154e+03 0.00e+00 m 0 1553 1551 1552 0 145 8.209 176.311 124.472 2 ? 3.672e+04 0.00e+00 m 0 171 169 170 0 146 8.485 175.825 124.460 2 ? 5.624e+03 0.00e+00 m 0 157 155 156 0 147 8.957 174.791 124.452 2 ? 5.809e+03 0.00e+00 m 0 263 261 262 0 148 8.566 174.747 124.505 2 ? 8.135e+03 0.00e+00 m 0 1206 1204 1205 0 149 8.092 171.113 124.634 2 ? 4.692e+03 0.00e+00 m 0 0 0 0 0 150 8.723 176.310 124.371 2 ? 6.636e+03 0.00e+00 m 0 918 916 917 0 151 7.722 175.557 124.222 2 ? 5.905e+03 0.00e+00 m 0 662 660 661 0 152 8.453 174.547 124.255 2 ? 2.384e+04 0.00e+00 m 0 1737 1735 1736 0 153 8.214 174.334 124.197 2 ? 3.959e+03 0.00e+00 m 0 0 0 0 0 154 8.292 176.350 124.076 2 ? 3.054e+04 0.00e+00 m 0 135 133 134 0 155 8.287 174.853 124.019 2 ? 2.977e+04 0.00e+00 m 0 117 115 116 0 156 8.023 173.908 123.931 2 ? 5.809e+03 0.00e+00 m 0 0 0 0 0 157 8.427 177.832 123.765 2 ? 3.704e+03 0.00e+00 m 0 850 848 849 0 158 8.332 175.906 123.751 2 ? 2.147e+03 0.00e+00 m 0 0 0 0 0 159 8.205 175.638 123.755 2 ? 3.925e+03 0.00e+00 m 0 0 0 0 0 160 8.328 176.400 123.418 2 ? 2.719e+04 0.00e+00 m 0 1260 1258 1259 0 161 8.025 175.646 123.557 2 ? 4.487e+03 0.00e+00 m 0 0 0 0 0 162 8.113 174.633 123.186 2 ? 5.736e+03 0.00e+00 m 0 0 0 0 0 163 7.796 174.059 123.320 2 ? 1.244e+04 0.00e+00 m 0 1512 1510 1511 0 164 7.585 175.538 122.903 2 ? 6.066e+03 0.00e+00 m 0 1284 1282 1283 0 165 8.285 174.640 122.905 2 ? 6.001e+03 0.00e+00 m 0 0 0 0 0 166 8.300 174.315 122.984 2 ? 4.124e+03 0.00e+00 m 0 0 0 0 0 167 8.219 174.099 122.980 2 ? 3.241e+03 0.00e+00 m 0 0 0 0 0 168 8.929 173.221 122.997 2 ? 3.789e+03 0.00e+00 m 0 346 344 345 0 169 8.197 177.319 122.736 2 ? 5.061e+03 0.00e+00 m 0 0 0 0 0 170 8.350 176.590 122.710 2 ? 3.095e+04 0.00e+00 m 0 1751 1749 1750 0 171 8.423 175.984 122.731 2 ? 1.027e+04 0.00e+00 m 0 0 0 0 0 172 8.105 175.412 122.621 2 ? 1.594e+03 0.00e+00 m 0 259 256 257 0 173 8.163 175.280 122.741 2 ? 6.845e+03 0.00e+00 m 0 0 0 0 0 174 8.099 174.721 122.732 2 ? 7.680e+03 0.00e+00 m 0 0 0 0 0 175 8.198 177.461 122.407 2 ? 2.855e+03 0.00e+00 m 0 0 0 0 0 176 8.063 176.965 122.480 2 ? 4.766e+03 0.00e+00 m 0 0 0 0 0 177 8.173 176.589 122.426 2 ? 6.427e+03 0.00e+00 m 0 0 0 0 0 178 8.070 176.592 122.546 2 ? 2.397e+03 0.00e+00 m 0 2012 2010 2011 0 179 8.190 176.186 122.485 2 ? 3.008e+03 0.00e+00 m 0 1918 1916 1917 0 180 8.695 176.003 122.543 2 ? 3.721e+03 0.00e+00 m 0 634 632 633 0 181 8.254 174.499 122.553 2 ? 2.442e+03 0.00e+00 m 0 99 97 98 0 182 8.421 177.360 122.181 2 ? 3.359e+04 0.00e+00 m 0 0 0 0 0 183 8.474 177.010 122.198 2 ? 4.158e+04 0.00e+00 m 0 1859 1857 1858 0 184 8.449 176.701 122.468 2 ? 3.810e+02 0.00e+00 m 0 0 0 0 0 185 8.412 176.700 122.104 2 ? 3.834e+03 0.00e+00 m 0 1246 1244 1245 0 186 7.802 176.438 122.174 2 ? 7.782e+03 0.00e+00 m 0 892 890 891 0 187 8.587 176.202 122.167 2 ? 2.606e+03 0.00e+00 m 0 0 0 0 0 188 8.061 175.060 122.146 2 ? 1.417e+03 0.00e+00 m 0 0 0 0 0 189 7.310 175.062 122.251 2 ? 5.359e+03 0.00e+00 m 0 747 745 746 0 190 8.475 174.311 122.222 2 ? 3.277e+03 0.00e+00 m 0 0 0 0 0 191 7.944 173.745 122.090 2 ? 6.901e+03 0.00e+00 m 0 1180 1178 1179 0 192 8.386 176.994 121.984 2 ? 4.692e+03 0.00e+00 m 0 0 0 0 0 193 8.853 175.233 121.903 2 ? 5.085e+03 0.00e+00 m 0 1132 1130 1131 0 194 8.271 174.932 122.003 2 ? 1.337e+04 0.00e+00 m 0 0 0 0 0 195 8.252 173.323 122.085 2 ? 2.053e+04 0.00e+00 m 0 1892 1890 1891 0 196 8.478 177.312 121.651 2 ? 3.675e+03 0.00e+00 m 0 0 0 0 0 197 8.245 176.771 121.700 2 ? 8.089e+03 0.00e+00 m 0 0 0 0 0 198 8.501 176.733 121.700 2 ? 2.928e+03 0.00e+00 m 0 0 0 0 0 199 8.342 176.743 121.778 2 ? 2.298e+04 0.00e+00 m 0 1777 1775 1776 0 200 8.430 176.384 121.649 2 ? 6.267e+03 0.00e+00 m 0 0 0 0 0 201 8.110 175.892 121.698 2 ? 6.516e+03 0.00e+00 m 0 0 0 0 0 202 7.874 175.243 121.767 2 ? 1.507e+04 0.00e+00 m 0 1473 1471 1472 0 203 9.282 177.545 121.462 2 ? 6.122e+03 0.00e+00 m 0 469 467 468 0 204 8.204 177.457 121.532 2 ? 1.181e+04 0.00e+00 m 0 1522 1520 1521 0 205 8.437 177.344 121.637 2 ? 1.221e+03 0.00e+00 m 0 0 0 0 0 206 8.482 177.009 121.611 2 ? 1.427e+03 0.00e+00 m 0 0 0 0 0 207 8.222 175.922 121.488 2 ? 4.266e+03 0.00e+00 m 0 0 0 0 0 208 8.807 175.680 121.382 2 ? 6.958e+03 0.00e+00 m 0 513 511 512 0 209 8.357 175.676 121.410 2 ? 1.072e+03 0.00e+00 m 0 0 0 0 0 210 8.294 174.753 121.505 2 ? 4.595e+03 0.00e+00 m 0 1602 1600 1601 0 211 8.451 174.329 121.365 2 ? 1.798e+03 0.00e+00 m 0 0 0 0 0 212 8.073 174.073 121.306 2 ? 3.337e+03 0.00e+00 m 0 0 0 0 0 213 8.076 177.776 121.159 2 ? 4.255e+03 0.00e+00 m 0 0 0 0 0 214 8.318 177.013 121.171 2 ? 1.059e+04 0.00e+00 m 0 0 0 0 0 215 8.209 176.882 121.111 2 ? 2.320e+04 0.00e+00 m 0 1706 1704 1705 0 216 8.048 176.506 121.139 2 ? 2.927e+04 0.00e+00 m 0 1791 1789 1790 0 217 7.929 176.508 121.122 2 ? 1.095e+03 0.00e+00 m 0 0 0 0 0 218 8.390 176.362 121.175 2 ? 2.300e+03 0.00e+00 m 0 81 79 80 0 219 7.310 175.068 121.092 2 ? 8.907e+03 0.00e+00 m 0 1377 2107 1376 0 220 8.415 177.118 120.850 2 ? 1.120e+04 0.00e+00 m 0 0 0 0 0 221 8.445 175.352 120.906 2 ? 1.999e+03 0.00e+00 m 0 0 0 0 0 222 8.617 175.837 120.700 2 ? 7.476e+03 0.00e+00 m 0 1405 1403 1404 0 223 7.968 168.944 120.609 2 ? 5.166e+03 0.00e+00 m 0 672 670 671 0 224 8.215 176.885 120.433 2 ? 1.019e+03 0.00e+00 m 0 0 0 0 0 225 8.322 176.595 120.471 2 ? 2.807e+03 0.00e+00 m 0 0 0 0 0 226 8.064 176.504 120.378 2 ? 1.411e+03 0.00e+00 m 0 0 0 0 0 227 8.327 176.243 120.338 2 ? 1.735e+03 0.00e+00 m 0 0 0 0 0 228 7.765 172.748 120.348 2 ? 2.048e+03 0.00e+00 m 0 0 0 0 0 229 8.239 177.743 120.191 2 ? 3.554e+04 0.00e+00 m 0 1944 1942 1943 0 230 8.331 176.357 120.157 2 ? 2.326e+03 0.00e+00 m 0 0 0 0 0 231 8.482 176.337 120.056 2 ? 3.060e+03 0.00e+00 m 0 0 0 0 0 232 7.947 176.176 120.039 2 ? 3.301e+03 0.00e+00 m 0 0 0 0 0 233 8.263 176.005 120.073 2 ? 1.361e+04 0.00e+00 m 0 245 243 244 0 234 8.739 175.449 120.112 2 ? 5.053e+03 0.00e+00 m 0 1008 1006 1007 0 235 8.434 174.822 120.192 2 ? 3.173e+03 0.00e+00 m 0 0 0 0 0 236 8.280 174.449 120.136 2 ? 6.620e+03 0.00e+00 m 0 1459 1457 1458 0 237 8.414 177.542 119.959 2 ? 3.813e+04 0.00e+00 m 0 0 0 0 0 238 8.315 177.540 119.956 2 ? 1.106e+03 0.00e+00 m 0 0 0 0 0 239 8.060 177.107 119.932 2 ? 2.683e+04 0.00e+00 m 0 231 229 230 0 240 8.121 177.014 119.831 2 ? 6.106e+03 0.00e+00 m 0 0 0 0 0 241 8.574 176.268 119.877 2 ? 4.595e+03 0.00e+00 m 0 1323 1321 1322 0 242 8.787 175.979 119.952 2 ? 5.174e+03 0.00e+00 m 0 1153 1151 1152 0 243 8.173 177.910 119.685 2 ? 6.058e+03 0.00e+00 m 0 0 0 0 0 244 7.819 178.410 119.375 2 ? 6.845e+03 0.00e+00 m 0 1026 1024 1025 0 245 8.743 177.357 119.291 2 ? 4.527e+03 0.00e+00 m 0 549 547 548 0 246 8.172 174.746 119.380 2 ? 1.429e+04 0.00e+00 m 0 1976 1974 1975 0 247 8.258 176.515 119.059 2 ? 1.952e+04 0.00e+00 m 0 1724 1722 1723 0 248 7.775 179.786 118.795 2 ? 5.728e+03 0.00e+00 m 0 734 732 733 0 249 8.239 177.865 118.992 2 ? 5.672e+03 0.00e+00 m 0 1341 1339 1340 0 250 8.331 176.698 118.773 2 ? 6.250e+03 0.00e+00 m 0 796 794 795 0 251 8.224 175.699 118.743 2 ? 3.024e+03 0.00e+00 m 0 0 0 0 0 252 7.558 174.844 118.608 2 ? 7.226e+03 0.00e+00 m 0 1066 1064 1065 0 253 8.203 178.178 118.429 2 ? 6.291e+03 0.00e+00 m 0 720 718 719 0 254 8.271 176.675 118.302 2 ? 4.209e+03 0.00e+00 m 0 0 0 0 0 255 8.215 176.630 118.363 2 ? 7.873e+03 0.00e+00 m 0 0 0 0 0 256 8.108 176.572 118.464 2 ? 9.487e+03 0.00e+00 m 0 1449 1447 1448 0 257 7.884 179.240 118.152 2 ? 3.857e+03 0.00e+00 m 0 694 692 693 0 258 8.813 176.247 118.074 2 ? 4.294e+03 0.00e+00 m 0 969 967 968 0 259 8.151 176.322 118.128 2 ? 1.060e+03 0.00e+00 m 0 0 0 0 0 260 7.602 175.544 118.025 2 ? 6.427e+03 0.00e+00 m 0 432 430 431 0 261 8.572 174.259 117.828 2 ? 6.275e+03 0.00e+00 m 0 621 619 620 0 262 8.006 173.556 117.868 2 ? 5.174e+03 0.00e+00 m 0 449 447 448 0 263 7.260 172.951 117.912 2 ? 2.936e+03 0.00e+00 m 0 0 0 0 0 264 8.448 173.390 117.713 2 ? 1.205e+03 0.00e+00 m 0 0 0 0 0 265 8.281 171.586 117.562 2 ? 6.821e+03 0.00e+00 m 0 459 457 458 0 266 7.654 173.085 117.386 2 ? 2.153e+03 0.00e+00 m 0 0 0 0 0 267 7.746 176.057 117.124 2 ? 6.066e+03 0.00e+00 m 0 0 0 0 0 268 8.249 176.584 116.834 2 ? 3.153e+03 0.00e+00 m 0 0 0 0 0 269 8.051 175.168 116.947 2 ? 2.320e+03 0.00e+00 m 0 0 0 0 0 270 8.105 174.670 116.817 2 ? 3.953e+03 0.00e+00 m 0 0 0 0 0 271 9.064 177.621 116.654 2 ? 6.090e+03 0.00e+00 m 0 878 876 877 0 272 7.852 177.446 116.481 2 ? 5.126e+03 0.00e+00 m 0 608 606 607 0 273 7.782 177.382 116.624 2 ? 1.279e+04 0.00e+00 m 0 1431 1429 1430 0 274 7.654 176.399 116.569 2 ? 6.403e+03 0.00e+00 m 0 2086 1375 2085 0 275 8.284 175.537 116.484 2 ? 1.686e+03 0.00e+00 m 0 0 0 0 0 276 7.392 177.106 116.212 2 ? 5.736e+03 0.00e+00 m 0 1052 1050 1051 0 277 8.167 176.975 116.157 2 ? 2.241e+03 0.00e+00 m 0 0 0 0 0 278 7.751 175.149 116.058 2 ? 1.181e+03 0.00e+00 m 0 0 0 0 0 279 8.239 174.641 116.042 2 ? 3.036e+03 0.00e+00 m 0 0 0 0 0 280 7.522 178.067 115.790 2 ? 6.435e+03 0.00e+00 m 0 1367 1365 1366 0 281 8.102 176.873 115.356 2 ? 3.766e+03 0.00e+00 m 0 27 25 26 0 282 9.021 175.892 115.179 2 ? 4.192e+03 0.00e+00 m 0 490 488 489 0 283 8.225 179.291 114.957 2 ? 7.601e+03 0.00e+00 m 0 786 784 785 0 284 8.155 178.920 114.965 2 ? 6.435e+03 0.00e+00 m 0 652 650 651 0 285 8.806 176.075 115.065 2 ? 8.873e+03 0.00e+00 m 0 932 930 931 0 286 7.285 175.916 114.666 2 ? 3.749e+03 0.00e+00 m 0 765 763 764 0 287 8.102 177.848 113.963 2 ? 2.164e+03 0.00e+00 m 0 20 18 19 0 288 7.623 178.271 113.690 2 ? 1.604e+03 0.00e+00 m 0 941 939 940 0 289 6.968 178.263 113.681 2 ? 1.640e+03 0.00e+00 m 0 942 939 940 0 290 8.273 178.328 112.965 2 ? 3.293e+03 0.00e+00 m 0 0 0 0 0 291 7.588 177.027 112.645 2 ? 2.904e+03 0.00e+00 m 0 240 238 239 0 292 6.898 177.016 112.588 2 ? 2.530e+03 0.00e+00 m 0 241 238 239 0 293 8.228 176.506 112.664 2 ? 3.333e+03 0.00e+00 m 0 0 0 0 0 294 7.633 177.182 112.496 2 ? 1.711e+03 0.00e+00 m 0 0 0 0 0 295 7.563 177.097 112.137 2 ? 1.755e+03 0.00e+00 m 0 1972 1969 1970 0 296 8.145 175.890 110.461 2 ? 4.931e+03 0.00e+00 m 0 1274 1272 1273 0 297 7.363 179.578 110.061 2 ? 1.208e+03 0.00e+00 m 0 1676 1673 1674 0 298 8.321 177.196 110.202 2 ? 2.047e+04 0.00e+00 m 0 1885 1883 1884 0 299 8.399 176.963 109.864 2 ? 1.897e+03 0.00e+00 m 0 0 0 0 0 300 8.464 178.595 109.620 2 ? 1.200e+04 0.00e+00 m 0 1505 1503 1504 0 301 8.169 175.348 109.574 2 ? 3.652e+03 0.00e+00 m 0 0 0 0 0 302 8.113 177.197 108.595 2 ? 4.578e+03 0.00e+00 m 0 442 440 441 0 303 7.424 176.953 108.596 2 ? 7.385e+03 0.00e+00 m 0 995 993 994 0 304 8.247 178.303 108.363 2 ? 3.942e+03 0.00e+00 m 0 0 0 0 0 305 9.025 174.835 108.396 2 ? 4.130e+03 0.00e+00 m 0 1310 1308 1309 0 306 8.329 178.227 108.130 2 ? 2.278e+03 0.00e+00 m 0 0 0 0 0 307 8.232 175.117 106.648 2 ? 6.154e+03 0.00e+00 m 0 946 944 945 0 309 8.235 177.742 103.415 2 ? 1.107e+03 0.00e+00 m 0 0 0 0 0 310 8.363 177.440 103.487 2 ? 3.766e+03 0.00e+00 m 0 1173 1171 1172 0 313 12.927 168.656 103.211 2 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 314 8.402 177.427 122.725 1 ? 0.000e+00 0.00e+00 - 0 0 0 0 0 315 9.363 180.370 115.018 1 ? 0.000e+00 0.00e+00 - 0 419 417 418 0 316 8.432 174.640 123.753 1 ? 0.000e+00 0.00e+00 - 0 2030 2028 2029 0 317 6.879 177.097 112.137 1 ? 0.000e+00 0.00e+00 - 0 1971 1969 1970 0