Statistics Calculated for All Chemical Shifts from Atoms for non-standard residues/ligands
| Compound ID | Atom Name | Number of Shifts | Minimum Shift | Maximum Shift | Average Shift | Standard Deviation | | 02I | H1' | 1 | 6.320 | 6.320 | 6.320 | |
| H12' | 1 | 2.313 | 2.313 | 2.313 | |
| H2 | 1 | 7.712 | 7.712 | 7.712 | |
| H22' | 1 | 2.464 | 2.464 | 2.464 | |
| H3' | 1 | 4.827 | 4.827 | 4.827 | |
| H4' | 1 | 5.239 | 5.239 | 5.239 | |
| H5' | 1 | 5.688 | 5.688 | 5.688 | |
| 0A1 | HA | 3 | 4.185 | 4.591 | 4.402 | 0.204 |
| HBC1 | 3 | 3.035 | 3.321 | 3.192 | 0.145 |
| HBC2 | 3 | 3.085 | 3.256 | 3.178 | 0.086 |
| HD1 | 3 | 7.112 | 7.254 | 7.205 | 0.081 |
| HD2 | 3 | 7.111 | 7.253 | 7.204 | 0.081 |
| HE1 | 3 | 6.716 | 6.912 | 6.812 | 0.098 |
| HE2 | 3 | 6.717 | 6.912 | 6.812 | 0.098 |
| HMC1 | 3 | 3.768 | 3.815 | 3.795 | 0.024 |
| HMC2 | 3 | 3.768 | 3.815 | 3.795 | 0.024 |
| HMC3 | 3 | 3.768 | 3.815 | 3.795 | 0.024 |
| CD1 | 3 | 135.192 | 135.481 | 135.329 | 0.145 |
| CD2 | 3 | 135.192 | 135.481 | 135.329 | 0.145 |
| CE1 | 3 | 118.285 | 118.714 | 118.480 | 0.217 |
| CE2 | 3 | 118.285 | 118.714 | 118.480 | 0.217 |
| CM | 3 | 59.823 | 59.877 | 59.858 | 0.030 |
| N | 3 | 118.290 | 120.599 | 119.427 | 1.155 |
| 0D8 | H14 | 1 | 3.987 | 3.987 | 3.987 | |
| H24 | 1 | 3.682 | 3.682 | 3.682 | |
| H89 | 1 | 1.936 | 1.936 | 1.936 | |
| H99 | 1 | 1.936 | 1.936 | 1.936 | |
| HA21 | 1 | 3.056 | 3.056 | 3.056 | |
| HA3 | 1 | 3.056 | 3.056 | 3.056 | |
| 12A | H | 1 | 9.682 | 9.682 | 9.682 | |
| H1' | 1 | 5.967 | 5.967 | 5.967 | |
| H2' | 1 | 5.010 | 5.010 | 5.010 | |
| H2M1 | 1 | 2.569 | 2.569 | 2.569 | |
| H2M2 | 1 | 2.569 | 2.569 | 2.569 | |
| H2M3 | 1 | 2.569 | 2.569 | 2.569 | |
| H3' | 1 | 4.498 | 4.498 | 4.498 | |
| H4' | 1 | 4.368 | 4.368 | 4.368 | |
| H5' | 1 | 3.978 | 3.978 | 3.978 | |
| H5'' | 1 | 4.051 | 4.051 | 4.051 | |
| H8 | 1 | 8.325 | 8.325 | 8.325 | |
| HA | 1 | 4.334 | 4.334 | 4.334 | |
| HB | 1 | 4.191 | 4.191 | 4.191 | |
| HG1 | 1 | 1.332 | 1.332 | 1.332 | |
| HG22 | 1 | 1.332 | 1.332 | 1.332 | |
| HG23 | 1 | 1.332 | 1.332 | 1.332 | |
| 193 | H | 1 | 7.791 | 7.791 | 7.791 | |
| HA | 1 | 4.357 | 4.357 | 4.357 | |
| HB2 | 1 | 3.171 | 3.171 | 3.171 | |
| HD | 1 | 7.816 | 7.816 | 7.816 | |
| HG2 | 1 | 2.251 | 2.251 | 2.251 | |
| HG3 | 1 | 2.164 | 2.164 | 2.164 | |
| HH | 1 | 7.866 | 7.866 | 7.866 | |
| HT2 | 1 | 4.355 | 4.355 | 4.355 | |
| HT3 | 1 | 3.026 | 3.026 | 3.026 | |
| HZ2 | 1 | 1.778 | 1.778 | 1.778 | |
| HZ3 | 1 | 1.527 | 1.527 | 1.527 | |
| 1AR | H1 | 4 | 5.09 | 14.84 | 9.965 | 5.629 |
| H21 | 2 | 2.50 | 6.98 | 4.740 | 3.168 |
| H22 | 2 | 2.16 | 6.90 | 4.530 | 3.352 |
| H2A | 2 | 2.50 | 6.98 | 4.740 | 3.168 |
| H2E | 2 | 2.16 | 6.90 | 4.530 | 3.352 |
| H4 | 4 | 5.14 | 9.29 | 7.215 | 2.396 |
| H5 | 4 | 4.32 | 12.05 | 8.185 | 4.463 |
| H61 | 2 | 1.70 | 8.31 | 5.005 | 4.674 |
| H62 | 2 | 1.70 | 8.31 | 5.005 | 4.674 |
| H63 | 2 | 1.70 | 8.31 | 5.005 | 4.674 |
| HM3 | 2 | 1.55 | 6.03 | 3.790 | 3.168 |
| HM31 | 2 | 1.55 | 6.03 | 3.790 | 3.168 |
| HM32 | 2 | 1.55 | 6.03 | 3.790 | 3.168 |
| HM33 | 2 | 1.55 | 6.03 | 3.790 | 3.168 |
| HM4 | 2 | 2.30 | 4.78 | 3.540 | 1.754 |
| HM41 | 2 | 2.30 | 4.78 | 3.540 | 1.754 |
| HM42 | 2 | 2.30 | 4.78 | 3.540 | 1.754 |
| HM43 | 2 | 2.30 | 4.78 | 3.540 | 1.754 |
| HM6 | 2 | 1.70 | 8.31 | 5.005 | 4.674 |
| C1 | 4 | 94.22 | 102.98 | 98.600 | 5.058 |
| C2 | 4 | 46.46 | 51.90 | 49.180 | 3.141 |
| C4 | 4 | 82.73 | 87.58 | 85.155 | 2.800 |
| C5 | 4 | 68.94 | 76.14 | 72.540 | 4.157 |
| C6 | 4 | 21.00 | 27.73 | 24.365 | 3.886 |
| CC3 | 4 | 23.99 | 28.47 | 26.230 | 2.587 |
| CME | 4 | 23.33 | 25.89 | 24.610 | 1.478 |
| 1CC | H1' | 3 | 5.537 | 5.586 | 5.561 | 0.025 |
| H2' | 3 | 2.022 | 2.025 | 2.024 | 0.002 |
| H2'' | 3 | 2.373 | 2.394 | 2.382 | 0.011 |
| H3' | 3 | 4.803 | 4.811 | 4.807 | 0.004 |
| H41 | 3 | 8.785 | 8.894 | 8.838 | 0.055 |
| H42 | 3 | 8.272 | 8.581 | 8.430 | 0.155 |
| H6 | 3 | 7.949 | 8.040 | 7.993 | 0.046 |
| C6 | 1 | 145.920 | 145.920 | 145.920 | |
| 1GL | H1 | 4 | 5.22 | 8.45 | 6.835 | 1.865 |
| H21 | 2 | 1.85 | 4.07 | 2.960 | 1.570 |
| H22 | 2 | 1.57 | 4.42 | 2.995 | 2.015 |
| H2A | 2 | 1.85 | 4.07 | 2.960 | 1.570 |
| H2E | 2 | 1.57 | 4.42 | 2.995 | 2.015 |
| H3 | 4 | 4.13 | 7.11 | 5.620 | 1.721 |
| H4 | 4 | 3.53 | 5.43 | 4.480 | 1.097 |
| H5 | 4 | 3.94 | 7.31 | 5.625 | 1.946 |
| H61 | 2 | 1.32 | 3.21 | 2.265 | 1.336 |
| H62 | 2 | 1.32 | 3.21 | 2.265 | 1.336 |
| H63 | 2 | 1.32 | 3.21 | 2.265 | 1.336 |
| HM4 | 2 | 3.61 | 4.76 | 4.185 | 0.813 |
| HM41 | 2 | 3.61 | 4.76 | 4.185 | 0.813 |
| HM42 | 2 | 3.61 | 4.76 | 4.185 | 0.813 |
| HM43 | 2 | 3.61 | 4.76 | 4.185 | 0.813 |
| HM6 | 2 | 1.32 | 3.21 | 2.265 | 1.336 |
| C1 | 4 | 96.42 | 99.75 | 98.085 | 1.923 |
| C2 | 4 | 33.62 | 36.31 | 34.965 | 1.553 |
| C3 | 4 | 68.67 | 71.04 | 69.855 | 1.368 |
| C4 | 4 | 83.86 | 86.04 | 84.950 | 1.259 |
| C5 | 4 | 70.16 | 72.84 | 71.500 | 1.547 |
| C6 | 4 | 19.48 | 21.50 | 20.490 | 1.166 |
| CME | 4 | 64.46 | 65.69 | 65.075 | 0.710 |
| 1HF | H10 | 2 | 7.531 | 7.533 | 7.532 | 0.001 |
| H11 | 2 | 6.702 | 6.705 | 6.704 | 0.002 |
| H12 | 2 | 6.873 | 6.910 | 6.892 | 0.026 |
| H4 | 2 | 8.417 | 8.658 | 8.538 | 0.170 |
| H6 | 2 | 7.747 | 7.794 | 7.771 | 0.033 |
| H7 | 2 | 7.019 | 7.441 | 7.230 | 0.298 |
| H9 | 2 | 7.220 | 7.244 | 7.232 | 0.017 |
| HN1 | 2 | 10.300 | 10.347 | 10.324 | 0.033 |
| 1MG | H1' | 1 | 5.897 | 5.897 | 5.897 | |
| H2' | 1 | 4.948 | 4.948 | 4.948 | |
| H3' | 1 | 4.913 | 4.913 | 4.913 | |
| H4' | 1 | 4.587 | 4.587 | 4.587 | |
| H8 | 1 | 7.995 | 7.995 | 7.995 | |
| HM11 | 1 | 3.354 | 3.354 | 3.354 | |
| 1VR | H | 4 | 7.793 | 7.873 | 7.842 | 0.035 |
| H3 | 4 | 0.861 | 0.876 | 0.868 | 0.006 |
| H6 | 3 | 0.820 | 0.852 | 0.839 | 0.017 |
| HA1 | 4 | 2.476 | 2.512 | 2.495 | 0.017 |
| HA2 | 4 | 2.551 | 2.568 | 2.559 | 0.009 |
| HB | 4 | 3.976 | 4.005 | 3.991 | 0.014 |
| HG | 4 | 1.742 | 1.772 | 1.763 | 0.014 |
| 1YO | HAA | 1 | 2.371 | 2.371 | 2.371 | |
| HAB | 1 | 2.371 | 2.371 | 2.371 | |
| HAC | 1 | 2.371 | 2.371 | 2.371 | |
| HAD | 1 | 7.192 | 7.192 | 7.192 | |
| HAE | 1 | 7.138 | 7.138 | 7.138 | |
| HAF | 1 | 7.028 | 7.028 | 7.028 | |
| HAG | 1 | 7.192 | 7.192 | 7.192 | |
| HAI | 1 | 4.284 | 4.284 | 4.284 | |
| HAJ | 1 | 4.284 | 4.284 | 4.284 | |
| 28J | H | 5 | 7.94 | 8.5 | 8.174 | 0.219 |
| H20 | 2 | 8.1417 | 8.1460 | 8.144 | 0.003 |
| H21 | 2 | 4.0933 | 4.1142 | 4.104 | 0.015 |
| H22 | 2 | 1.86 | 2.19 | 2.025 | 0.233 |
| H23 | 3 | 0.93 | 1.3059 | 1.085 | 0.196 |
| H24 | 2 | 0.93 | 1.02 | 0.975 | 0.064 |
| H25 | 2 | 0.93 | 1.02 | 0.975 | 0.064 |
| H26 | 4 | 1.3083 | 1.58 | 1.420 | 0.133 |
| H27 | 2 | 1.12 | 1.21 | 1.165 | 0.064 |
| H28 | 2 | 0.90 | 0.98 | 0.940 | 0.057 |
| H29 | 2 | 0.90 | 0.98 | 0.940 | 0.057 |
| H30 | 2 | 0.90 | 0.98 | 0.940 | 0.057 |
| HA | 5 | 3.70 | 5.211 | 4.248 | 0.620 |
| HB | 3 | 1.563 | 1.880 | 1.772 | 0.181 |
| HD12 | 3 | 0.600 | 0.884 | 0.782 | 0.158 |
| HG12 | 3 | 0.916 | 1.187 | 1.078 | 0.143 |
| HG13 | 3 | 1.264 | 1.432 | 1.342 | 0.085 |
| HG22 | 3 | 0.799 | 0.898 | 0.859 | 0.053 |
| C | 2 | 175.220 | 175.8 | 175.510 | 0.410 |
| CA | 6 | 57.067 | 63.6 | 60.410 | 2.565 |
| CB | 6 | 35.7 | 44.8 | 39.926 | 3.870 |
| CD1 | 6 | 10.5 | 16.5 | 14.166 | 2.145 |
| CG1 | 6 | 25.1 | 30.7 | 27.988 | 2.296 |
| CG2 | 6 | 11.1 | 17.5 | 15.808 | 2.382 |
| N | 4 | 112.6 | 120.555 | 116.671 | 4.398 |
| 2AG | H | 1 | 8.582 | 8.582 | 8.582 | |
| H1A | 1 | 7.432 | 7.432 | 7.432 | |
| HA | 1 | 5.222 | 5.222 | 5.222 | |
| HB2 | 1 | 3.356 | 3.356 | 3.356 | |
| HB3 | 1 | 2.960 | 2.960 | 2.960 | |
| CA | 1 | 53.711 | 53.711 | 53.711 | |
| CB | 1 | 29.564 | 29.564 | 29.564 | |
| N | 1 | 124.702 | 124.702 | 124.702 | |
| 2AR | H1' | 1 | 4.65 | 4.65 | 4.650 | |
| H2 | 1 | 7.53 | 7.53 | 7.530 | |
| H2' | 1 | 2.47 | 2.47 | 2.470 | |
| H2'' | 1 | 2.35 | 2.35 | 2.350 | |
| H3' | 1 | 4.74 | 4.74 | 4.740 | |
| H8 | 1 | 7.74 | 7.74 | 7.740 | |
| P | 1 | -3.55 | -3.55 | -3.550 | |
| 2GL | H1 | 4 | 5.69 | 18.13 | 11.910 | 7.182 |
| H21 | 2 | 2.13 | 10.49 | 6.310 | 5.911 |
| H22 | 2 | 2.43 | 10.64 | 6.535 | 5.805 |
| H2A | 2 | 2.13 | 10.49 | 6.310 | 5.911 |
| H2E | 2 | 2.43 | 10.64 | 6.535 | 5.805 |
| H3 | 4 | 4.39 | 9.77 | 7.080 | 3.106 |
| H4 | 4 | 5.33 | 9.90 | 7.615 | 2.638 |
| H5 | 4 | 4.15 | 11.20 | 7.675 | 4.070 |
| H61 | 2 | 1.42 | 7.48 | 4.450 | 4.285 |
| H62 | 2 | 1.42 | 7.48 | 4.450 | 4.285 |
| H63 | 2 | 1.42 | 7.48 | 4.450 | 4.285 |
| HM4 | 2 | 2.38 | 6.46 | 4.420 | 2.885 |
| HM41 | 2 | 2.38 | 6.46 | 4.420 | 2.885 |
| HM42 | 2 | 2.38 | 6.46 | 4.420 | 2.885 |
| HM43 | 2 | 2.38 | 6.46 | 4.420 | 2.885 |
| HM6 | 2 | 1.42 | 7.48 | 4.450 | 4.285 |
| C1 | 4 | 100.21 | 112.40 | 106.305 | 7.038 |
| C2 | 4 | 36.26 | 44.61 | 40.435 | 4.821 |
| C3 | 4 | 70.79 | 76.68 | 73.735 | 3.401 |
| C4 | 4 | 70.98 | 76.79 | 73.885 | 3.354 |
| C5 | 4 | 70.87 | 80.49 | 75.680 | 5.554 |
| C6 | 4 | 19.61 | 25.97 | 22.790 | 3.672 |
| CME | 4 | 23.43 | 27.54 | 25.485 | 2.373 |
| 2I4 | H16 | 1 | 2.843 | 2.843 | 2.843 | |
| H19 | 1 | 3.587 | 3.587 | 3.587 | |
| H29 | 1 | 4.924 | 4.924 | 4.924 | |
| H3 | 1 | 4.833 | 4.833 | 4.833 | |
| H32 | 1 | 3.144 | 3.144 | 3.144 | |
| 2KT | H32 | 2 | 1.096 | 2.817 | 1.957 | 1.217 |
| H33 | 2 | 1.096 | 2.817 | 1.957 | 1.217 |
| C3 | 2 | 30.078 | 30.211 | 30.145 | 0.094 |
| C4 | 2 | 5.695 | 5.852 | 5.774 | 0.111 |
| Q4 | 2 | 0.980 | 1.092 | 1.036 | 0.079 |
| 2LA | H1' | 1 | 5.492 | 5.492 | 5.492 | |
| H10 | 1 | 3.638 | 3.638 | 3.638 | |
| H10A | 1 | 3.467 | 3.467 | 3.467 | |
| H2' | 1 | 2.229 | 2.229 | 2.229 | |
| H2'' | 1 | 2.214 | 2.214 | 2.214 | |
| H3' | 1 | 4.822 | 4.822 | 4.822 | |
| H8 | 1 | 6.507 | 6.507 | 6.507 | |
| 2LF | H1' | 1 | 6.140 | 6.140 | 6.140 | |
| H'2' | 1 | 2.269 | 2.269 | 2.269 | |
| H2' | 1 | 2.550 | 2.550 | 2.550 | |
| H3' | 1 | 4.865 | 4.865 | 4.865 | |
| H4' | 1 | 5.123 | 5.123 | 5.123 | |
| H5' | 1 | 5.559 | 5.559 | 5.559 | |
| 2ML | H | 5 | 2.80 | 8.240 | 4.977 | 2.972 |
| HA | 3 | 4.56 | 4.56 | 4.560 | 0.000 |
| HB11 | 2 | 1.784 | 1.784 | 1.784 | 0.000 |
| HB12 | 2 | 2.059 | 2.068 | 2.064 | 0.006 |
| HB21 | 2 | 1.567 | 1.571 | 1.569 | 0.003 |
| HB22 | 2 | 1.567 | 1.571 | 1.569 | 0.003 |
| HB23 | 2 | 1.567 | 1.571 | 1.569 | 0.003 |
| HB3 | 3 | 1.50 | 1.56 | 1.520 | 0.035 |
| HD11 | 5 | 0.78 | 0.832 | 0.804 | 0.025 |
| HD12 | 5 | 0.78 | 0.832 | 0.804 | 0.025 |
| HD13 | 5 | 0.78 | 0.832 | 0.804 | 0.025 |
| HD21 | 5 | 0.89 | 0.993 | 0.931 | 0.056 |
| HD22 | 5 | 0.89 | 0.993 | 0.931 | 0.056 |
| HD23 | 5 | 0.89 | 0.993 | 0.931 | 0.056 |
| HG | 5 | 1.40 | 1.709 | 1.527 | 0.165 |
| 2MR | HA | 2 | 3.727 | 3.757 | 3.742 | 0.021 |
| HB2 | 2 | 1.872 | 1.897 | 1.885 | 0.018 |
| HB3 | 2 | 1.872 | 1.897 | 1.885 | 0.018 |
| HD2 | 2 | 2.991 | 3.034 | 3.013 | 0.030 |
| HD3 | 2 | 2.991 | 3.034 | 3.013 | 0.030 |
| HE | 1 | 6.505 | 6.505 | 6.505 | |
| HG2 | 2 | 1.625 | 1.653 | 1.639 | 0.020 |
| HG3 | 2 | 1.625 | 1.653 | 1.639 | 0.020 |
| HH1 | 2 | 6.277 | 6.301 | 6.289 | 0.017 |
| HH2 | 2 | 6.281 | 6.307 | 6.294 | 0.018 |
| HQ11 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| HQ12 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| HQ13 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| HQ21 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| HQ22 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| HQ23 | 2 | 2.415 | 2.515 | 2.465 | 0.071 |
| 2QL | H1 | 2 | 7.676 | 8.105 | 7.891 | 0.303 |
| H10 | 2 | 7.598 | 8.093 | 7.846 | 0.350 |
| H11 | 2 | 4.038 | 5.101 | 4.570 | 0.752 |
| H12 | 2 | 4.623 | 5.098 | 4.861 | 0.336 |
| H13 | 2 | 4.273 | 4.547 | 4.410 | 0.194 |
| H14 | 2 | 6.321 | 6.484 | 6.403 | 0.115 |
| H2 | 2 | 6.705 | 7.064 | 6.885 | 0.254 |
| H3 | 2 | 6.744 | 7.204 | 6.974 | 0.325 |
| H4 | 2 | 8.107 | 8.200 | 8.154 | 0.066 |
| H5 | 2 | 8.066 | 8.357 | 8.212 | 0.206 |
| H6 | 2 | 6.988 | 7.668 | 7.328 | 0.481 |
| H7 | 2 | 6.071 | 7.794 | 6.933 | 1.218 |
| H8 | 2 | 6.515 | 7.813 | 7.164 | 0.918 |
| H9 | 2 | 7.498 | 8.371 | 7.935 | 0.617 |
| 2SU | H1' | 2 | 6.147 | 6.157 | 6.152 | 0.007 |
| H2' | 2 | 4.480 | 4.490 | 4.485 | 0.007 |
| H3 | 2 | 14.248 | 14.258 | 14.253 | 0.007 |
| H3' | 2 | 4.848 | 4.858 | 4.853 | 0.007 |
| H5 | 2 | 5.974 | 5.984 | 5.979 | 0.007 |
| H6 | 2 | 8.239 | 8.249 | 8.244 | 0.007 |
| 2TL | H | 5 | 7.62 | 8.19 | 7.836 | 0.237 |
| HA | 5 | 4.22 | 4.40 | 4.318 | 0.076 |
| HB | 5 | 5.09 | 5.71 | 5.442 | 0.260 |
| HG21 | 5 | 1.17 | 1.44 | 1.360 | 0.108 |
| HG22 | 5 | 1.17 | 1.44 | 1.360 | 0.108 |
| HG23 | 5 | 1.17 | 1.44 | 1.360 | 0.108 |
| CA | 5 | 59.5 | 60.3 | 59.880 | 0.319 |
| CB | 5 | 69.3 | 71.2 | 70.260 | 0.868 |
| CG2 | 5 | 17.3 | 18.0 | 17.580 | 0.311 |
| 2W7 | H121 | 1 | 3.800 | 3.800 | 3.800 | |
| H122 | 1 | 3.990 | 3.990 | 3.990 | |
| H3 | 1 | 8.630 | 8.630 | 8.630 | |
| H7 | 1 | 7.330 | 7.330 | 7.330 | |
| H8 | 1 | 7.230 | 7.230 | 7.230 | |
| H9 | 1 | 7.630 | 7.630 | 7.630 | |
| HX11 | 1 | 1.920 | 1.920 | 1.920 | |
| HX12 | 1 | 1.920 | 1.920 | 1.920 | |
| HX21 | 1 | 1.920 | 1.920 | 1.920 | |
| HX22 | 1 | 1.920 | 1.920 | 1.920 | |
| HX31 | 1 | 1.920 | 1.920 | 1.920 | |
| HX32 | 1 | 1.920 | 1.920 | 1.920 | |
| HY1 | 1 | 1.900 | 1.900 | 1.900 | |
| HY2 | 1 | 1.900 | 1.900 | 1.900 | |
| HY3 | 1 | 1.900 | 1.900 | 1.900 | |
| HZ11 | 1 | 1.515 | 1.515 | 1.515 | |
| HZ12 | 1 | 1.515 | 1.515 | 1.515 | |
| HZ21 | 1 | 1.515 | 1.515 | 1.515 | |
| HZ22 | 1 | 1.515 | 1.515 | 1.515 | |
| HZ31 | 1 | 1.515 | 1.515 | 1.515 | |
| HZ32 | 1 | 1.515 | 1.515 | 1.515 | |
| 33B | H11 | 1 | 3.418 | 3.418 | 3.418 | |
| H12 | 1 | 3.729 | 3.729 | 3.729 | |
| H13 | 1 | 7.911 | 7.911 | 7.911 | |
| H14 | 1 | 8.443 | 8.443 | 8.443 | |
| H15 | 1 | 8.302 | 8.302 | 8.302 | |
| H21 | 1 | 3.815 | 3.815 | 3.815 | |
| H22 | 1 | 3.743 | 3.743 | 3.743 | |
| H3 | 1 | 10.461 | 10.461 | 10.461 | |
| H5 | 1 | 8.301 | 8.301 | 8.301 | |
| H7 | 1 | 7.873 | 7.873 | 7.873 | |
| H8 | 1 | 8.682 | 8.682 | 8.682 | |
| 38T | H1' | 1 | 5.728 | 5.728 | 5.728 | |
| H2' | 1 | 4.043 | 4.043 | 4.043 | |
| H3' | 1 | 4.225 | 4.225 | 4.225 | |
| H4' | 1 | 4.177 | 4.177 | 4.177 | |
| H5' | 1 | 4.058 | 4.058 | 4.058 | |
| H5'' | 1 | 4.240 | 4.240 | 4.240 | |
| H6 | 1 | 7.466 | 7.466 | 7.466 | |
| H7 | 1 | 1.578 | 1.578 | 1.578 | |
| P | 1 | -3.799 | -3.799 | -3.799 | |
| 3D1 | H1' | 4 | 5.802 | 6.139 | 5.937 | 0.157 |
| H2 | 2 | 7.762 | 7.822 | 7.792 | 0.042 |
| H2'1 | 4 | 1.576 | 2.446 | 2.092 | 0.397 |
| H2'2 | 3 | 2.076 | 2.633 | 2.375 | 0.281 |
| H3' | 4 | 4.642 | 4.855 | 4.726 | 0.096 |
| H4' | 4 | 3.769 | 4.249 | 4.064 | 0.222 |
| H5'1 | 2 | 3.514 | 3.614 | 3.564 | 0.071 |
| H5'2 | 3 | 3.511 | 4.153 | 3.887 | 0.335 |
| H8 | 4 | 7.704 | 8.029 | 7.866 | 0.155 |
| 3DR | H1'1 | 11 | 3.93 | 4.218 | 4.148 | 0.083 |
| H1'2 | 11 | 4.03 | 4.200 | 4.099 | 0.063 |
| H2' | 11 | 2.03 | 2.354 | 2.279 | 0.090 |
| H2'' | 10 | 2.19 | 2.337 | 2.252 | 0.038 |
| H3' | 11 | 4.260 | 4.808 | 4.564 | 0.245 |
| H4'1 | 11 | 4.032 | 4.708 | 4.368 | 0.281 |
| H5' | 10 | 3.933 | 4.12 | 3.996 | 0.061 |
| H5'' | 10 | 3.92 | 4.123 | 4.055 | 0.075 |
| P | 1 | -2.89 | -2.89 | -2.890 | |
| 3EG | H | 1 | 8.612 | 8.612 | 8.612 | |
| HA | 1 | 4.730 | 4.730 | 4.730 | |
| HB2 | 1 | 2.859 | 2.859 | 2.859 | |
| HB3 | 1 | 2.688 | 2.688 | 2.688 | |
| C | 1 | 174.013 | 174.013 | 174.013 | |
| CB | 1 | 36.764 | 36.764 | 36.764 | |
| CG | 1 | 128.500 | 128.500 | 128.500 | |
| FG | 1 | -63.900 | -63.900 | -63.900 | |
| N | 1 | 117.751 | 117.751 | 117.751 | |
| 3FB | H | 1 | 7.366 | 7.366 | 7.366 | |
| HA | 1 | 4.454 | 4.454 | 4.454 | |
| HA1 | 1 | 2.527 | 2.527 | 2.527 | |
| HA2 | 1 | 2.719 | 2.719 | 2.719 | |
| HB | 1 | 4.685 | 4.685 | 4.685 | |
| HB1 | 1 | 2.778 | 2.778 | 2.778 | |
| HB2 | 1 | 2.953 | 2.953 | 2.953 | |
| HC1 | 1 | 2.527 | 2.527 | 2.527 | |
| HC2 | 1 | 2.580 | 2.580 | 2.580 | |
| HD1 | 2 | 7.105 | 7.129 | 7.117 | 0.017 |
| HD2 | 1 | 7.105 | 7.105 | 7.105 | |
| HE1 | 2 | 6.891 | 7.199 | 7.045 | 0.218 |
| HE2 | 1 | 6.891 | 6.891 | 6.891 | |
| HG1 | 1 | 2.930 | 2.930 | 2.930 | |
| HG2 | 1 | 3.226 | 3.226 | 3.226 | |
| HN | 1 | 7.126 | 7.126 | 7.126 | |
| HZ | 1 | 7.035 | 7.035 | 7.035 | |
| 3GL | HA | 1 | 5.516 | 5.516 | 5.516 | |
| HB1C | 1 | 2.023 | 2.023 | 2.023 | |
| HB2C | 1 | 1.981 | 1.981 | 1.981 | |
| HN | 1 | 7.086 | 7.086 | 7.086 | |
| 3NF | H | 2 | 7.76 | 8.360 | 8.060 | 0.424 |
| HA | 2 | 4.477 | 4.48 | 4.479 | 0.002 |
| HB2 | 2 | 2.928 | 3.02 | 2.974 | 0.065 |
| HB3 | 2 | 2.86 | 2.976 | 2.918 | 0.082 |
| HD1 | 2 | 7.05 | 7.103 | 7.077 | 0.037 |
| HD2 | 2 | 7.05 | 7.103 | 7.077 | 0.037 |
| HE1 | 2 | 6.79 | 6.813 | 6.802 | 0.016 |
| HE2 | 2 | 6.79 | 6.813 | 6.802 | 0.016 |
| CH3 | 1 | 1.91 | 1.91 | 1.910 | |
| 3WL | H10 | 1 | 7.548 | 7.548 | 7.548 | |
| H2 | 1 | 7.548 | 7.548 | 7.548 | |
| H9 | 1 | 7.548 | 7.548 | 7.548 | |
| 3ZO | H1 | 1 | 11.421 | 11.421 | 11.421 | |
| H1' | 1 | 6.107 | 6.107 | 6.107 | |
| H2' | 1 | 2.672 | 2.672 | 2.672 | |
| H2'' | 1 | 2.648 | 2.648 | 2.648 | |
| H3' | 1 | 5.152 | 5.152 | 5.152 | |
| H4' | 1 | 4.388 | 4.388 | 4.388 | |
| H5' | 1 | 4.305 | 4.305 | 4.305 | |
| H5'' | 1 | 4.305 | 4.305 | 4.305 | |
| H8 | 1 | 7.556 | 7.556 | 7.556 | |
| 48L | H1 | 1 | 7.69 | 7.69 | 7.690 | |
| H7 | 1 | 5.586 | 5.586 | 5.586 | |
| H8 | 1 | 5.852 | 5.852 | 5.852 | |
| H9 | 1 | 4.619 | 4.619 | 4.619 | |
| HD1 | 1 | 6.961 | 6.961 | 6.961 | |
| HD4 | 1 | 7.537 | 7.537 | 7.537 | |
| HD5 | 1 | 7.553 | 7.553 | 7.553 | |
| HE1 | 1 | 7.158 | 7.158 | 7.158 | |
| HE3 | 1 | 7.536 | 7.536 | 7.536 | |
| HE5 | 1 | 6.592 | 6.592 | 6.592 | |
| HE6 | 1 | 6.55 | 6.55 | 6.550 | |
| HH2 | 1 | 2.873 | 2.873 | 2.873 | |
| HH3 | 1 | 3.085 | 3.085 | 3.085 | |
| HH4 | 1 | 3.585 | 3.585 | 3.585 | |
| HHM | 1 | 1.139 | 1.139 | 1.139 | |
| HM11 | 1 | 3.733 | 3.733 | 3.733 | |
| HM12 | 1 | 3.733 | 3.733 | 3.733 | |
| HM13 | 1 | 3.733 | 3.733 | 3.733 | |
| HZ2 | 1 | 7.649 | 7.649 | 7.649 | |
| 4E9 | H1' | 1 | 5.918 | 5.918 | 5.918 | |
| H12 | 1 | 7.954 | 7.954 | 7.954 | |
| H13 | 1 | 7.611 | 7.611 | 7.611 | |
| H14 | 1 | 8.263 | 8.263 | 8.263 | |
| H18 | 1 | 7.427 | 7.427 | 7.427 | |
| H19 | 1 | 6.644 | 6.644 | 6.644 | |
| H2' | 1 | 3.497 | 3.497 | 3.497 | |
| H2'' | 1 | 2.680 | 2.680 | 2.680 | |
| H20 | 1 | 7.202 | 7.202 | 7.202 | |
| H23 | 1 | 7.782 | 7.782 | 7.782 | |
| H24 | 1 | 8.043 | 8.043 | 8.043 | |
| H25 | 1 | 8.249 | 8.249 | 8.249 | |
| H3' | 1 | 5.114 | 5.114 | 5.114 | |
| H4' | 1 | 4.422 | 4.422 | 4.422 | |
| 4EM | H282 | 1 | 3.395 | 3.395 | 3.395 | |
| H283 | 1 | 3.664 | 3.664 | 3.664 | |
| H301 | 1 | 0.779 | 0.779 | 0.779 | |
| H302 | 1 | 0.779 | 0.779 | 0.779 | |
| H303 | 1 | 0.779 | 0.779 | 0.779 | |
| H311 | 1 | 0.820 | 0.820 | 0.820 | |
| H312 | 1 | 0.820 | 0.820 | 0.820 | |
| H313 | 1 | 0.820 | 0.820 | 0.820 | |
| H32 | 1 | 3.950 | 3.950 | 3.950 | |
| H36 | 1 | 8.013 | 8.013 | 8.013 | |
| H372 | 1 | 3.451 | 3.451 | 3.451 | |
| H373 | 1 | 3.479 | 3.479 | 3.479 | |
| H381 | 1 | 2.465 | 2.465 | 2.465 | |
| H382 | 1 | 2.465 | 2.465 | 2.465 | |
| H383 | 1 | 2.465 | 2.465 | 2.465 | |
| H41 | 1 | 8.169 | 8.169 | 8.169 | |
| H421 | 1 | 3.368 | 3.368 | 3.368 | |
| H422 | 1 | 3.368 | 3.368 | 3.368 | |
| H423 | 1 | 3.368 | 3.368 | 3.368 | |
| H431 | 1 | 3.443 | 3.443 | 3.443 | |
| H432 | 1 | 3.443 | 3.443 | 3.443 | |
| H433 | 1 | 3.443 | 3.443 | 3.443 | |
| H44 | 1 | 8.063 | 8.063 | 8.063 | |
| H49 | 1 | 6.757 | 6.757 | 6.757 | |
| H50 | 1 | 6.928 | 6.928 | 6.928 | |
| H51 | 1 | 6.105 | 6.105 | 6.105 | |
| C28 | 1 | 73.885 | 73.885 | 73.885 | |
| C37 | 1 | 38.461 | 38.461 | 38.461 | |
| 4EN | H1' | 1 | 6.035 | 6.035 | 6.035 | |
| H2' | 1 | 2.552 | 2.552 | 2.552 | |
| H2'' | 1 | 2.758 | 2.758 | 2.758 | |
| H3' | 1 | 4.961 | 4.961 | 4.961 | |
| H4' | 1 | 4.415 | 4.415 | 4.415 | |
| H7 | 1 | 8.108 | 8.108 | 8.108 | |
| P | 1 | -0.198 | -0.198 | -0.198 | |
| 4FO | H | 9 | 7.8630 | 8.5923 | 8.340 | 0.269 |
| HA | 9 | 4.395 | 4.9649 | 4.567 | 0.217 |
| HB2 | 9 | 2.0277 | 2.1503 | 2.099 | 0.043 |
| HB3 | 9 | 1.7892 | 2.271 | 2.072 | 0.188 |
| HG2 | 9 | 2.7989 | 3.018 | 2.933 | 0.082 |
| HG3 | 9 | 2.7989 | 3.148 | 3.005 | 0.142 |
| 4FU | H14 | 2 | 2.917 | 2.991 | 2.954 | 0.052 |
| H8 | 1 | 2.694 | 2.694 | 2.694 | |
| HA1 | 1 | 2.619 | 2.619 | 2.619 | |
| HA2 | 1 | 3.074 | 3.074 | 3.074 | |
| HAI | 1 | 2.030 | 2.030 | 2.030 | |
| HAK | 2 | 1.754 | 1.759 | 1.757 | 0.004 |
| HB11 | 1 | 1.811 | 1.811 | 1.811 | |
| HB12 | 1 | 1.938 | 1.938 | 1.938 | |
| HB21 | 1 | 2.074 | 2.074 | 2.074 | |
| HG12 | 1 | 2.610 | 2.610 | 2.610 | |
| HG21 | 1 | 1.394 | 1.394 | 1.394 | |
| 4FW | H | 3 | 8.262 | 8.674 | 8.454 | 0.207 |
| HA | 3 | 4.690 | 4.937 | 4.815 | 0.124 |
| HB2 | 3 | 3.053 | 3.386 | 3.261 | 0.181 |
| HB3 | 3 | 2.383 | 3.281 | 2.892 | 0.461 |
| HD1 | 3 | 7.016 | 7.281 | 7.164 | 0.135 |
| HE1 | 9 | 9.953 | 10.8 | 10.245 | 0.349 |
| HE3 | 1 | 6.127 | 6.127 | 6.127 | |
| HH2 | 11 | 7.000 | 7.3 | 7.115 | 0.123 |
| HZ2 | 3 | 7.054 | 7.291 | 7.186 | 0.121 |
| HZ3 | 15 | 6.695 | 7.5 | 7.161 | 0.317 |
| C | 13 | 174.2 | 176.3 | 175.068 | 0.928 |
| CA | 14 | 54.1 | 59.071 | 55.869 | 1.689 |
| CB | 15 | 29.119 | 32.8 | 31.212 | 1.075 |
| CD1 | 2 | 127.948 | 128.086 | 128.017 | 0.098 |
| CD2 | 1 | 118.100 | 118.100 | 118.100 | |
| CE2 | 1 | 141.900 | 141.900 | 141.900 | |
| CE3 | 2 | 119.100 | 119.943 | 119.522 | 0.596 |
| CG | 1 | 109.700 | 109.700 | 109.700 | |
| CH2 | 3 | 124.690 | 125.251 | 125.046 | 0.309 |
| CZ2 | 3 | 110.982 | 114.125 | 112.206 | 1.683 |
| CZ3 | 3 | 106.920 | 121.812 | 111.913 | 8.573 |
| F | 12 | -47.2 | -42.3 | -44.750 | 1.894 |
| FE3 | 1 | -124.150 | -124.150 | -124.150 | |
| N | 15 | 120.5 | 127.4 | 124.243 | 2.905 |
| NE1 | 3 | 128.693 | 132.351 | 131.092 | 2.078 |
| 4G6 | H | 4 | 7.863 | 7.969 | 7.937 | 0.050 |
| HA2 | 1 | 3.565 | 3.565 | 3.565 | |
| HA3 | 1 | 3.505 | 3.505 | 3.505 | |
| HAA | 6 | 1.157 | 1.175 | 1.164 | 0.006 |
| HAB | 4 | 1.157 | 1.168 | 1.162 | 0.005 |
| HAC | 4 | 1.157 | 1.168 | 1.162 | 0.005 |
| HAD | 6 | 1.282 | 1.309 | 1.300 | 0.011 |
| HAE | 4 | 1.300 | 1.309 | 1.306 | 0.004 |
| HAF | 4 | 1.300 | 1.309 | 1.306 | 0.004 |
| HAG | 6 | 3.499 | 3.538 | 3.520 | 0.013 |
| HAH | 5 | 3.542 | 3.595 | 3.572 | 0.019 |
| HAI | 2 | 8.022 | 8.023 | 8.023 | 0.001 |
| HAL | 4 | 7.991 | 8.076 | 8.034 | 0.037 |
| HM | 1 | 1.289 | 1.289 | 1.289 | |
| HN | 1 | 8.064 | 8.064 | 8.064 | |
| 4HH | H | 2 | 9.001 | 9.016 | 9.009 | 0.011 |
| HA | 3 | 3.866 | 4.265 | 4.002 | 0.228 |
| HB2 | 4 | 4.186 | 4.214 | 4.203 | 0.012 |
| HB3 | 2 | 4.189 | 4.257 | 4.223 | 0.048 |
| HJ2 | 3 | 3.374 | 3.827 | 3.673 | 0.259 |
| HJ3 | 3 | 3.398 | 3.763 | 3.526 | 0.205 |
| HL1 | 1 | 0.881 | 0.881 | 0.881 | |
| HL11 | 2 | 1.008 | 1.011 | 1.010 | 0.002 |
| HL12 | 2 | 1.008 | 1.011 | 1.010 | 0.002 |
| HL13 | 2 | 1.008 | 1.011 | 1.010 | 0.002 |
| HL2 | 1 | 0.798 | 0.798 | 0.798 | |
| HL21 | 2 | 0.860 | 0.867 | 0.864 | 0.005 |
| HL22 | 2 | 0.860 | 0.867 | 0.864 | 0.005 |
| HL23 | 2 | 0.860 | 0.867 | 0.864 | 0.005 |
| HL3 | 3 | 3.993 | 4.045 | 4.024 | 0.027 |
| HN | 2 | 7.917 | 7.957 | 7.937 | 0.028 |
| HO | 1 | 3.459 | 3.459 | 3.459 | |
| HO2 | 2 | 3.424 | 3.431 | 3.428 | 0.005 |
| HO3 | 2 | 3.424 | 3.431 | 3.428 | 0.005 |
| HP | 1 | 2.455 | 2.455 | 2.455 | |
| HP2 | 2 | 2.410 | 2.425 | 2.418 | 0.011 |
| HP3 | 2 | 2.410 | 2.425 | 2.418 | 0.011 |
| HR | 2 | 8.081 | 8.130 | 8.106 | 0.035 |
| HS | 1 | 3.275 | 3.275 | 3.275 | |
| HS2 | 2 | 3.293 | 3.298 | 3.296 | 0.004 |
| HS3 | 2 | 3.293 | 3.298 | 3.296 | 0.004 |
| HT | 1 | 2.558 | 2.558 | 2.558 | |
| HT2 | 2 | 2.588 | 2.589 | 2.589 | 0.001 |
| HT3 | 2 | 2.588 | 2.589 | 2.589 | 0.001 |
| C | 2 | 175.646 | 175.8 | 175.723 | 0.109 |
| CA | 3 | 60.137 | 61.016 | 60.436 | 0.502 |
| CB | 3 | 65.748 | 65.829 | 65.799 | 0.044 |
| CJ | 3 | 74.026 | 74.226 | 74.138 | 0.102 |
| CL1 | 3 | 23.595 | 23.929 | 23.805 | 0.183 |
| CL2 | 3 | 21.384 | 21.636 | 21.515 | 0.126 |
| CL3 | 2 | 76.726 | 177.309 | 127.018 | 71.123 |
| CM | 3 | 76.817 | 177.316 | 110.338 | 58.004 |
| CO | 3 | 38.076 | 38.168 | 38.122 | 0.046 |
| CP | 3 | 37.959 | 38.169 | 38.053 | 0.107 |
| CQ | 2 | 176.551 | 176.553 | 176.552 | 0.001 |
| CS | 3 | 44.979 | 45.084 | 45.044 | 0.057 |
| CT | 3 | 25.860 | 26.012 | 25.960 | 0.087 |
| N | 2 | 113.44 | 117.887 | 115.664 | 3.145 |
| NN | 2 | 119.915 | 120.014 | 119.965 | 0.070 |
| NR | 2 | 124.014 | 124.573 | 124.294 | 0.395 |
| 4HJ | H | 1 | 8.968 | 8.968 | 8.968 | |
| HA | 1 | 4.001 | 4.001 | 4.001 | |
| HAA | 1 | 7.522 | 7.522 | 7.522 | |
| HB2 | 1 | 4.264 | 4.264 | 4.264 | |
| HB3 | 1 | 4.224 | 4.224 | 4.224 | |
| HJ2 | 1 | 3.25 | 3.25 | 3.250 | |
| HJ3 | 1 | 3.662 | 3.662 | 3.662 | |
| HL1 | 1 | 0.814 | 0.814 | 0.814 | |
| HL2 | 1 | 0.768 | 0.768 | 0.768 | |
| HL3 | 1 | 3.911 | 3.911 | 3.911 | |
| HN | 1 | 7.850 | 7.850 | 7.850 | |
| HO | 1 | 3.442 | 3.442 | 3.442 | |
| HP | 1 | 2.447 | 2.447 | 2.447 | |
| HR | 1 | 8.221 | 8.221 | 8.221 | |
| HS | 1 | 3.371 | 3.371 | 3.371 | |
| HT2 | 1 | 3.042 | 3.042 | 3.042 | |
| HT3 | 1 | 2.969 | 2.969 | 2.969 | |
| HY2 | 1 | 7.722 | 7.722 | 7.722 | |
| HZ1 | 1 | 6.898 | 6.898 | 6.898 | |
| HZ2 | 1 | 6.912 | 6.912 | 6.912 | |
| C | 1 | 176.643 | 176.643 | 176.643 | |
| CA | 1 | 60.898 | 60.898 | 60.898 | |
| CAA | 1 | 139.025 | 139.025 | 139.025 | |
| CB | 1 | 67.836 | 67.836 | 67.836 | |
| CJ | 1 | 73.754 | 73.754 | 73.754 | |
| CL1 | 1 | 23.086 | 23.086 | 23.086 | |
| CL2 | 1 | 21.835 | 21.835 | 21.835 | |
| CL3 | 1 | 77.045 | 77.045 | 77.045 | |
| CM | 1 | 177.338 | 177.338 | 177.338 | |
| CO | 1 | 37.959 | 37.959 | 37.959 | |
| CP | 1 | 37.961 | 37.961 | 37.961 | |
| CR | 1 | 176.710 | 176.710 | 176.710 | |
| CS | 1 | 40.999 | 40.999 | 40.999 | |
| CT | 1 | 31.029 | 31.029 | 31.029 | |
| CY2 | 1 | 131.827 | 131.827 | 131.827 | |
| CZ1 | 1 | 120.156 | 120.156 | 120.156 | |
| CZ2 | 1 | 122.547 | 122.547 | 122.547 | |
| N | 1 | 113.882 | 113.882 | 113.882 | |
| NN | 1 | 119.485 | 119.485 | 119.485 | |
| NR | 1 | 123.070 | 123.070 | 123.070 | |
| 4IP | H1 | 1 | 4.042 | 4.042 | 4.042 | |
| H2 | 1 | 4.459 | 4.459 | 4.459 | |
| H3 | 1 | 4.124 | 4.124 | 4.124 | |
| H4 | 1 | 4.401 | 4.401 | 4.401 | |
| H5 | 1 | 4.042 | 4.042 | 4.042 | |
| H6 | 1 | 3.907 | 3.907 | 3.907 | |
| 4J2 | H | 8 | 7.9155 | 9.5052 | 8.577 | 0.547 |
| HA | 10 | 3.634 | 5.103 | 4.623 | 0.395 |
| HB1 | 4 | 3.047 | 3.266 | 3.148 | 0.093 |
| HB2 | 10 | 2.832 | 3.4172 | 3.081 | 0.161 |
| HB3 | 6 | 2.725 | 3.136 | 2.981 | 0.153 |
| HD1 | 10 | 7.109 | 7.513 | 7.306 | 0.161 |
| HD2 | 10 | 7.382 | 7.747 | 7.579 | 0.158 |
| HE1 | 9 | 7.553 | 7.9512 | 7.744 | 0.143 |
| HE3 | 4 | 7.593 | 7.924 | 7.801 | 0.147 |
| HE4 | 4 | 7.281 | 7.592 | 7.477 | 0.141 |
| HN | 2 | 8.828 | 8.868 | 8.848 | 0.028 |
| HZ2 | 5 | 7.64 | 7.9332 | 7.821 | 0.118 |
| HZ23 | 1 | 7.5472 | 7.5472 | 7.547 | |
| HZ3 | 1 | 7.507 | 7.507 | 7.507 | |
| 4J4 | HAC | 1 | 6.6358 | 6.6358 | 6.636 | |
| HAG | 1 | 7.2820 | 7.2820 | 7.282 | |
| HAH | 1 | 7.4917 | 7.4917 | 7.492 | |
| HAK | 1 | 7.5978 | 7.5978 | 7.598 | |
| HAL | 1 | 6.7872 | 6.7872 | 6.787 | |
| HAP | 1 | 3.8967 | 3.8967 | 3.897 | |
| HAR | 1 | 7.2820 | 7.2820 | 7.282 | |
| HAS | 1 | 7.4917 | 7.4917 | 7.492 | |
| CA | 1 | 58.1792 | 58.1792 | 58.179 | |
| CB | 1 | 33.5831 | 33.5831 | 33.583 | |
| FAA | 1 | -36.5683 | -36.5683 | -36.568 | |
| FAE | 1 | -36.1184 | -36.1184 | -36.118 | |
| 4J5 | H | 1 | 8.72 | 8.72 | 8.720 | |
| HA | 1 | 4.74 | 4.74 | 4.740 | |
| HB2 | 1 | 1.999 | 1.999 | 1.999 | |
| HB3 | 1 | 1.934 | 1.934 | 1.934 | |
| HD | 1 | 6.79 | 6.79 | 6.790 | |
| HG2 | 1 | 2.951 | 2.951 | 2.951 | |
| HG3 | 1 | 2.866 | 2.866 | 2.866 | |
| 4JA | H1 | 2 | 3.860 | 3.890 | 3.875 | 0.021 |
| H2 | 2 | 2.920 | 2.950 | 2.935 | 0.021 |
| H2' | 2 | 2.280 | 3.270 | 2.775 | 0.700 |
| H2'' | 2 | 2.560 | 3.270 | 2.915 | 0.502 |
| H3 | 2 | 2.740 | 3.210 | 2.975 | 0.332 |
| H3' | 2 | 4.230 | 4.310 | 4.270 | 0.057 |
| H4 | 2 | 2.620 | 2.750 | 2.685 | 0.092 |
| H5 | 2 | 2.990 | 3.000 | 2.995 | 0.007 |
| H5' | 2 | 3.840 | 3.920 | 3.880 | 0.057 |
| H5'' | 2 | 3.840 | 3.920 | 3.880 | 0.057 |
| H61 | 1 | 0.710 | 0.710 | 0.710 | |
| H62 | 1 | 0.710 | 0.710 | 0.710 | |
| H63 | 1 | 0.710 | 0.710 | 0.710 | |
| Q6 | 1 | 0.720 | 0.720 | 0.720 | |
| 4JF | H109 | 1 | 2.51 | 2.51 | 2.510 | |
| H110 | 1 | 2.23 | 2.23 | 2.230 | |
| H111 | 1 | 4.99 | 4.99 | 4.990 | |
| H112 | 1 | 2.98 | 2.98 | 2.980 | |
| H113 | 1 | 4.04 | 4.04 | 4.040 | |
| H114 | 1 | 4.17 | 4.17 | 4.170 | |
| H120 | 1 | 2.98 | 2.98 | 2.980 | |
| H121 | 1 | 2.98 | 2.98 | 2.980 | |
| H122 | 1 | 2.98 | 2.98 | 2.980 | |
| H124 | 1 | 3.1 | 3.1 | 3.100 | |
| H125 | 1 | 3.1 | 3.1 | 3.100 | |
| H126 | 1 | 3.1 | 3.1 | 3.100 | |
| H128 | 1 | 2.09 | 2.09 | 2.090 | |
| H129 | 1 | 2.09 | 2.09 | 2.090 | |
| H130 | 1 | 2.09 | 2.09 | 2.090 | |
| H135 | 1 | 6.02 | 6.02 | 6.020 | |
| H137 | 1 | 2.04 | 2.04 | 2.040 | |
| H138 | 1 | 1.71 | 1.71 | 1.710 | |
| H141 | 1 | 4.04 | 4.04 | 4.040 | |
| H142 | 1 | 4.12 | 4.12 | 4.120 | |
| H143 | 1 | 3.28 | 3.28 | 3.280 | |
| H146 | 1 | 1.31 | 1.31 | 1.310 | |
| H147 | 1 | 1.31 | 1.31 | 1.310 | |
| H148 | 1 | 1.31 | 1.31 | 1.310 | |
| H153 | 1 | 3.73 | 3.73 | 3.730 | |
| H154 | 1 | 3.73 | 3.73 | 3.730 | |
| H155 | 1 | 3.73 | 3.73 | 3.730 | |
| H158 | 1 | 6.02 | 6.02 | 6.020 | |
| H16 | 1 | 12.36 | 12.36 | 12.360 | |
| H160 | 1 | 1.71 | 1.71 | 1.710 | |
| H161 | 1 | 2.04 | 2.04 | 2.040 | |
| H164 | 1 | 4.04 | 4.04 | 4.040 | |
| H165 | 1 | 4.12 | 4.12 | 4.120 | |
| H166 | 1 | 3.28 | 3.28 | 3.280 | |
| H172 | 1 | 3.61 | 3.61 | 3.610 | |
| H173 | 1 | 3.61 | 3.61 | 3.610 | |
| H174 | 1 | 3.61 | 3.61 | 3.610 | |
| H176 | 1 | 1.31 | 1.31 | 1.310 | |
| H18 | 1 | 13.44 | 13.44 | 13.440 | |
| H27 | 1 | 3.85 | 3.85 | 3.850 | |
| H30 | 1 | 5.72 | 5.72 | 5.720 | |
| H32 | 1 | 2.21 | 2.21 | 2.210 | |
| H33 | 1 | 2.04 | 2.04 | 2.040 | |
| H35 | 1 | 1.21 | 1.21 | 1.210 | |
| H36 | 1 | 1.21 | 1.21 | 1.210 | |
| H37 | 1 | 1.21 | 1.21 | 1.210 | |
| H40 | 1 | 3.81 | 3.81 | 3.810 | |
| H47 | 1 | 5.45 | 5.45 | 5.450 | |
| H49 | 1 | 2.11 | 2.11 | 2.110 | |
| H50 | 1 | 1.97 | 1.97 | 1.970 | |
| H52 | 1 | 1.15 | 1.15 | 1.150 | |
| H53 | 1 | 1.15 | 1.15 | 1.150 | |
| H54 | 1 | 1.15 | 1.15 | 1.150 | |
| H69 | 1 | 6.6 | 6.6 | 6.600 | |
| H7 | 1 | 6.65 | 6.65 | 6.650 | |
| H70 | 1 | 5.47 | 5.47 | 5.470 | |
| H72 | 1 | 12.3 | 12.3 | 12.300 | |
| H74 | 1 | 13.9 | 13.9 | 13.900 | |
| H8 | 1 | 5.97 | 5.97 | 5.970 | |
| H82 | 1 | 4.13 | 4.13 | 4.130 | |
| H83 | 1 | 2.52 | 2.52 | 2.520 | |
| H84 | 1 | 2.13 | 2.13 | 2.130 | |
| H85 | 1 | 4.25 | 4.25 | 4.250 | |
| H86 | 1 | 3.13 | 3.13 | 3.130 | |
| H87 | 1 | 5.04 | 5.04 | 5.040 | |
| H90 | 1 | 2.1 | 2.1 | 2.100 | |
| H91 | 1 | 2.1 | 2.1 | 2.100 | |
| H92 | 1 | 2.1 | 2.1 | 2.100 | |
| H97 | 1 | 3.13 | 3.13 | 3.130 | |
| H98 | 1 | 3.13 | 3.13 | 3.130 | |
| H99 | 1 | 3.13 | 3.13 | 3.130 | |
| 4JP | H | 2 | 8.4302 | 9.0075 | 8.719 | 0.408 |
| HA | 2 | 4.5315 | 4.8162 | 4.674 | 0.201 |
| HB1 | 1 | 2.9662 | 2.9662 | 2.966 | |
| HB2 | 2 | 3.0925 | 3.1542 | 3.123 | 0.044 |
| HB3 | 1 | 3.0925 | 3.0925 | 3.093 | |
| HD1 | 2 | 7.1842 | 7.4085 | 7.296 | 0.159 |
| HD2 | 2 | 7.5162 | 7.7025 | 7.609 | 0.132 |
| HE1 | 2 | 7.7742 | 7.8365 | 7.805 | 0.044 |
| HZ2 | 1 | 7.8755 | 7.8755 | 7.876 | |
| 4N2 | H1 | 1 | 5.254 | 5.254 | 5.254 | |
| H2 | 1 | 3.326 | 3.326 | 3.326 | |
| H3 | 1 | 3.788 | 3.788 | 3.788 | |
| H4 | 1 | 3.593 | 3.593 | 3.593 | |
| H5 | 1 | 3.926 | 3.926 | 3.926 | |
| H61 | 1 | 3.686 | 3.686 | 3.686 | |
| H62 | 1 | 3.686 | 3.686 | 3.686 | |
| 4PH | H | 3 | 7.965 | 8.198 | 8.046 | 0.131 |
| H33 | 3 | 2.285 | 2.338 | 2.304 | 0.030 |
| H33A | 3 | 2.285 | 2.338 | 2.304 | 0.030 |
| H33B | 3 | 2.285 | 2.338 | 2.304 | 0.030 |
| HA | 3 | 4.235 | 4.588 | 4.422 | 0.177 |
| HB2 | 3 | 3.197 | 3.249 | 3.232 | 0.030 |
| HB3 | 3 | 3.092 | 3.317 | 3.194 | 0.114 |
| HD1 | 3 | 7.066 | 7.194 | 7.149 | 0.072 |
| HD2 | 3 | 7.065 | 7.195 | 7.150 | 0.073 |
| HE1 | 3 | 6.974 | 7.168 | 7.060 | 0.099 |
| HE2 | 3 | 6.975 | 7.167 | 7.060 | 0.098 |
| C33 | 3 | 25.153 | 25.846 | 25.423 | 0.371 |
| CA | 1 | 61.713 | 61.713 | 61.713 | |
| CD1 | 3 | 133.969 | 134.080 | 134.010 | 0.061 |
| CD2 | 3 | 133.969 | 134.080 | 134.010 | 0.061 |
| CE1 | 3 | 134.034 | 134.237 | 134.154 | 0.106 |
| CE2 | 3 | 134.034 | 134.237 | 134.154 | 0.106 |
| N | 3 | 117.996 | 119.991 | 119.036 | 1.000 |
| 4PQ | H10 | 2 | 6.840 | 6.840 | 6.840 | 0.000 |
| H11 | 2 | 7.050 | 7.050 | 7.050 | 0.000 |
| H4 | 2 | 4.724 | 4.725 | 4.725 | 0.001 |
| H5 | 2 | 3.207 | 3.207 | 3.207 | 0.000 |
| H6 | 2 | 3.244 | 3.253 | 3.249 | 0.006 |
| H7 | 2 | 7.250 | 7.250 | 7.250 | 0.000 |
| H9 | 2 | 7.370 | 7.373 | 7.372 | 0.002 |
| C | 2 | 176.634 | 176.720 | 176.677 | 0.061 |
| CA | 2 | 57.460 | 57.526 | 57.493 | 0.047 |
| CB | 2 | 29.952 | 29.956 | 29.954 | 0.003 |
| CD1 | 2 | 128.287 | 128.297 | 128.292 | 0.007 |
| CD2 | 2 | 130.316 | 130.353 | 130.335 | 0.026 |
| CE2 | 2 | 133.960 | 133.961 | 133.961 | 0.001 |
| CE3 | 2 | 105.277 | 105.288 | 105.283 | 0.008 |
| CG | 2 | 110.900 | 110.986 | 110.943 | 0.061 |
| CH2 | 2 | 114.523 | 114.534 | 114.529 | 0.008 |
| CZ2 | 2 | 115.486 | 115.497 | 115.492 | 0.008 |
| CZ3 | 2 | 151.641 | 151.765 | 151.703 | 0.088 |
| 4SU | H3 | 1 | 14.53 | 14.53 | 14.530 | |
| N3 | 1 | 182 | 182 | 182.000 | |
| 53D | H10 | 4 | 6.823 | 7.087 | 6.914 | 0.120 |
| H11 | 4 | 1.553 | 2.631 | 2.095 | 0.547 |
| H121 | 4 | 0.380 | 0.817 | 0.586 | 0.228 |
| H122 | 3 | 0.380 | 0.499 | 0.426 | 0.064 |
| H131 | 4 | -0.013 | 0.575 | 0.262 | 0.261 |
| H132 | 4 | -0.665 | 0.546 | -0.069 | 0.642 |
| H151 | 4 | 3.009 | 3.030 | 3.019 | 0.011 |
| H152 | 2 | 3.026 | 3.107 | 3.067 | 0.057 |
| H161 | 3 | 2.861 | 3.589 | 3.105 | 0.419 |
| H162 | 3 | 2.712 | 3.167 | 2.913 | 0.232 |
| H181 | 2 | 2.888 | 3.680 | 3.284 | 0.560 |
| H182 | 1 | 3.680 | 3.680 | 3.680 | |
| H191 | 3 | 3.441 | 3.627 | 3.536 | 0.093 |
| H192 | 2 | 3.482 | 3.580 | 3.531 | 0.069 |
| H201 | 3 | 3.223 | 3.264 | 3.246 | 0.021 |
| H202 | 2 | 3.223 | 3.264 | 3.244 | 0.029 |
| H211 | 3 | 1.321 | 1.364 | 1.338 | 0.023 |
| H212 | 3 | 1.321 | 1.364 | 1.338 | 0.023 |
| H213 | 3 | 1.321 | 1.364 | 1.338 | 0.023 |
| H23 | 4 | 10.050 | 10.160 | 10.113 | 0.049 |
| H241 | 4 | 3.468 | 3.575 | 3.512 | 0.045 |
| H242 | 3 | 3.434 | 3.586 | 3.505 | 0.077 |
| H251 | 4 | 2.112 | 2.147 | 2.130 | 0.020 |
| H252 | 3 | 2.113 | 2.147 | 2.135 | 0.019 |
| H261 | 3 | 3.275 | 3.314 | 3.296 | 0.020 |
| H262 | 2 | 3.275 | 3.314 | 3.295 | 0.028 |
| H281 | 1 | 2.954 | 2.954 | 2.954 | |
| H282 | 1 | 2.954 | 2.954 | 2.954 | |
| H283 | 1 | 2.954 | 2.954 | 2.954 | |
| H6 | 4 | 7.815 | 7.929 | 7.890 | 0.052 |
| H7 | 4 | 6.163 | 6.702 | 6.447 | 0.263 |
| 5CM | H1' | 28 | 5.52275 | 6.69 | 5.831 | 0.321 |
| H2' | 31 | 1.79 | 2.342 | 1.984 | 0.149 |
| H2'' | 30 | 2.18471 | 2.73604 | 2.428 | 0.188 |
| H3' | 24 | 4.78897 | 5.09297 | 4.927 | 0.087 |
| H4' | 9 | 4.08396 | 4.57 | 4.257 | 0.205 |
| H41 | 1 | 6.814 | 6.814 | 6.814 | |
| H42 | 1 | 8.686 | 8.686 | 8.686 | |
| H5' | 4 | 4.094 | 4.39 | 4.244 | 0.144 |
| H5'' | 4 | 4.094 | 4.21 | 4.154 | 0.052 |
| H5A1 | 31 | 1.57336 | 2.29 | 1.731 | 0.173 |
| H5A2 | 31 | 1.57336 | 2.29 | 1.731 | 0.173 |
| H5A3 | 31 | 1.57336 | 2.29 | 1.731 | 0.173 |
| H6 | 31 | 7.04123 | 8.37 | 7.306 | 0.289 |
| HN41 | 30 | 6.616 | 10.30 | 8.458 | 0.688 |
| HN42 | 30 | 6.02454 | 9.212 | 6.903 | 0.862 |
| 5CW | H | 3 | 7.764 | 8.887 | 8.187 | 0.611 |
| HA | 3 | 4.435 | 4.511 | 4.475 | 0.038 |
| HB | 1 | 3.207 | 3.207 | 3.207 | |
| HB2 | 2 | 3.141 | 3.356 | 3.249 | 0.152 |
| HB3 | 2 | 3.141 | 3.286 | 3.214 | 0.103 |
| HD1 | 3 | 6.974 | 7.246 | 7.146 | 0.150 |
| HE1 | 3 | 9.944 | 10.737 | 10.225 | 0.444 |
| HE3 | 2 | 7.254 | 7.566 | 7.410 | 0.221 |
| HH2 | 3 | 6.997 | 7.025 | 7.011 | 0.014 |
| HZ2 | 3 | 7.294 | 7.435 | 7.342 | 0.081 |
| CA | 1 | 59.714 | 59.714 | 59.714 | |
| CB | 1 | 29.585 | 29.585 | 29.585 | |
| CE3 | 1 | 119.679 | 119.679 | 119.679 | |
| CH2 | 1 | 123.683 | 123.683 | 123.683 | |
| CZ2 | 1 | 115.311 | 115.311 | 115.311 | |
| 5FC | H1' | 1 | 5.643 | 5.643 | 5.643 | |
| H2' | 1 | 2.078 | 2.078 | 2.078 | |
| H2'' | 1 | 2.461 | 2.461 | 2.461 | |
| H4' | 1 | 4.120 | 4.120 | 4.120 | |
| H41 | 1 | 7.857 | 7.857 | 7.857 | |
| H42 | 1 | 9.122 | 9.122 | 9.122 | |
| H6 | 1 | 8.337 | 8.337 | 8.337 | |
| H7 | 1 | 9.360 | 9.360 | 9.360 | |
| 5FU | H1' | 4 | 5.4156 | 5.6126 | 5.493 | 0.084 |
| H2'1 | 4 | 4.4036 | 4.6609 | 4.477 | 0.123 |
| H3 | 4 | 13.8986 | 15.0703 | 14.402 | 0.532 |
| H3' | 2 | 4.4914 | 4.5508 | 4.521 | 0.042 |
| H4' | 1 | 4.1223 | 4.1223 | 4.122 | |
| H6 | 4 | 7.8956 | 8.2988 | 8.064 | 0.178 |
| C1' | 4 | 93.2823 | 93.9772 | 93.711 | 0.324 |
| C6 | 4 | 125.9711 | 127.8609 | 126.633 | 0.861 |
| F5 | 4 | -167.5408 | -166.2815 | -166.941 | 0.579 |
| N3 | 4 | 162.2220 | 164.1841 | 163.018 | 0.922 |
| 5HC | H1' | 2 | 5.473 | 5.551 | 5.512 | 0.055 |
| H2' | 2 | 2.014 | 2.116 | 2.065 | 0.072 |
| H2'' | 2 | 2.334 | 2.400 | 2.367 | 0.047 |
| H3' | 2 | 4.824 | 4.828 | 4.826 | 0.003 |
| H4 | 1 | 4.184 | 4.184 | 4.184 | |
| H5M1 | 2 | 3.986 | 4.224 | 4.105 | 0.168 |
| H5M2 | 2 | 3.986 | 4.075 | 4.031 | 0.063 |
| H6 | 2 | 7.242 | 7.449 | 7.346 | 0.146 |
| HN41 | 2 | 6.489 | 6.607 | 6.548 | 0.083 |
| HN42 | 2 | 8.534 | 8.817 | 8.676 | 0.200 |
| 5MC | H1' | 7 | 5.54 | 6.12 | 5.704 | 0.206 |
| H2' | 7 | 1.27 | 4.279 | 2.340 | 1.353 |
| H2'' | 5 | 2.28 | 2.64 | 2.432 | 0.143 |
| H3' | 7 | 4.49 | 5.11 | 4.703 | 0.235 |
| H4' | 5 | 3.41 | 4.38 | 3.908 | 0.349 |
| H41 | 5 | 8.12 | 8.3353 | 8.231 | 0.104 |
| H42 | 5 | 5.9005 | 6.47 | 6.262 | 0.245 |
| H5' | 5 | 2.31 | 4.50 | 2.966 | 0.896 |
| H5'' | 5 | 2.99 | 4.31 | 3.442 | 0.520 |
| H6 | 7 | 6.91 | 7.94 | 7.473 | 0.390 |
| HM51 | 3 | 1.682 | 2.27 | 1.878 | 0.339 |
| HM52 | 1 | 2.27 | 2.27 | 2.270 | |
| HM53 | 1 | 2.27 | 2.27 | 2.270 | |
| HN41 | 3 | 6.739 | 10.11 | 7.863 | 1.946 |
| HN42 | 3 | 8.447 | 9.56 | 8.826 | 0.636 |
| P | 1 | -4.88 | -4.88 | -4.880 | |
| 5MU | H3 | 1 | 13.66 | 13.66 | 13.660 | |
| H3' | 1 | 13.689 | 13.689 | 13.689 | |
| H7 | 1 | 1.02 | 1.02 | 1.020 | |
| C7 | 1 | 13.4 | 13.4 | 13.400 | |
| N3 | 2 | 159.3 | 160.328 | 159.814 | 0.727 |
| 5OC | H1' | 1 | 5.572 | 5.572 | 5.572 | |
| H2' | 1 | 2.163 | 2.163 | 2.163 | |
| H2'' | 1 | 2.385 | 2.385 | 2.385 | |
| H6 | 1 | 6.656 | 6.656 | 6.656 | |
| 5PC | H1' | 7 | 5.90 | 6.08 | 6.001 | 0.060 |
| H2' | 7 | 2.41 | 2.77 | 2.501 | 0.126 |
| H2'' | 7 | 2.72 | 2.77 | 2.744 | 0.018 |
| H3' | 7 | 4.77 | 4.85 | 4.821 | 0.027 |
| H4' | 7 | 4.27 | 4.39 | 4.339 | 0.043 |
| H5' | 7 | 4.10 | 4.32 | 4.267 | 0.076 |
| H5'' | 7 | 3.94 | 4.20 | 4.156 | 0.095 |
| H6 | 7 | 7.65 | 8.30 | 7.856 | 0.221 |
| H9 | 1 | 2.10 | 2.10 | 2.100 | |
| H91 | 6 | 2.00 | 2.14 | 2.075 | 0.048 |
| H92 | 6 | 2.00 | 2.14 | 2.075 | 0.048 |
| H93 | 6 | 2.00 | 2.14 | 2.075 | 0.048 |
| 63T | H2' | 1 | 2.82 | 2.82 | 2.820 | |
| H2'' | 1 | 2.61 | 2.61 | 2.610 | |
| H2'1 | 1 | 2.61 | 2.61 | 2.610 | |
| H2'2 | 1 | 2.80 | 2.80 | 2.800 | |
| H3' | 2 | 4.78 | 4.81 | 4.795 | 0.021 |
| H4' | 2 | 3.88 | 4.36 | 4.120 | 0.339 |
| 64T | H1' | 2 | 5.54 | 5.97 | 5.755 | 0.304 |
| H2' | 2 | 0.94 | 2.08 | 1.510 | 0.806 |
| H2'' | 2 | 1.86 | 2.45 | 2.155 | 0.417 |
| H3 | 1 | 13.14 | 13.14 | 13.140 | |
| H3' | 2 | 4.43 | 4.75 | 4.590 | 0.226 |
| H4' | 2 | 3.90 | 4.00 | 3.950 | 0.071 |
| H61 | 2 | 4.39 | 4.75 | 4.570 | 0.255 |
| H62 | 2 | 4.39 | 4.75 | 4.570 | 0.255 |
| H71 | 2 | 0.95 | 1.26 | 1.105 | 0.219 |
| H72 | 2 | 0.95 | 1.26 | 1.105 | 0.219 |
| H73 | 2 | 0.95 | 1.26 | 1.105 | 0.219 |
| 66S | H2 | 1 | 2.577 | 2.577 | 2.577 | |
| H28 | 1 | 3.466 | 3.466 | 3.466 | |
| H28A | 1 | 3.816 | 3.816 | 3.816 | |
| H2A | 1 | 2.577 | 2.577 | 2.577 | |
| H3 | 1 | 1.571 | 1.571 | 1.571 | |
| H37 | 1 | 3.448 | 3.448 | 3.448 | |
| H37A | 1 | 3.448 | 3.448 | 3.448 | |
| H38 | 1 | 2.419 | 2.419 | 2.419 | |
| H38A | 1 | 2.419 | 2.419 | 2.419 | |
| H3A | 1 | 1.571 | 1.571 | 1.571 | |
| H4 | 1 | 1.214 | 1.214 | 1.214 | |
| H42 | 1 | 3.328 | 3.328 | 3.328 | |
| H42A | 1 | 3.328 | 3.328 | 3.328 | |
| H43 | 1 | 2.979 | 2.979 | 2.979 | |
| H43A | 1 | 2.979 | 2.979 | 2.979 | |
| H4A | 1 | 1.214 | 1.214 | 1.214 | |
| H5 | 1 | 1.216 | 1.216 | 1.216 | |
| H5A | 1 | 1.216 | 1.216 | 1.216 | |
| H6 | 1 | 1.216 | 1.216 | 1.216 | |
| H6A | 1 | 1.216 | 1.216 | 1.216 | |
| H7 | 1 | 1.216 | 1.216 | 1.216 | |
| H7A | 1 | 1.216 | 1.216 | 1.216 | |
| H8 | 1 | 0.818 | 0.818 | 0.818 | |
| H8A | 1 | 0.818 | 0.818 | 0.818 | |
| H8B | 1 | 0.818 | 0.818 | 0.818 | |
| HN36 | 1 | 8.103 | 8.103 | 8.103 | |
| HN41 | 1 | 8.278 | 8.278 | 8.278 | |
| C2 | 1 | 46.28 | 46.28 | 46.280 | |
| C28 | 1 | 74.619 | 74.619 | 74.619 | |
| C3 | 1 | 28.146 | 28.146 | 28.146 | |
| C37 | 1 | 38.376 | 38.376 | 38.376 | |
| C38 | 1 | 38.26 | 38.26 | 38.260 | |
| C4 | 1 | 33.718 | 33.718 | 33.718 | |
| C42 | 1 | 41.548 | 41.548 | 41.548 | |
| C43 | 1 | 30.763 | 30.763 | 30.763 | |
| C5 | 1 | 30.864 | 30.864 | 30.864 | |
| C6 | 1 | 30.825 | 30.825 | 30.825 | |
| C7 | 1 | 24.812 | 24.812 | 24.812 | |
| C8 | 1 | 16.062 | 16.062 | 16.062 | |
| 6FS | H1 | 2 | 6.2541 | 6.2541 | 6.254 | 0.000 |
| H10 | 2 | 3.8198 | 3.8198 | 3.820 | 0.000 |
| H11 | 2 | 7.2888 | 7.2888 | 7.289 | 0.000 |
| H12 | 2 | 4.3651 | 4.3651 | 4.365 | 0.000 |
| H13 | 2 | 6.7741 | 6.7741 | 6.774 | 0.000 |
| H14 | 2 | 6.8999 | 6.8999 | 6.900 | 0.000 |
| H17 | 2 | 6.4416 | 6.4416 | 6.442 | 0.000 |
| H19 | 2 | 3.8547 | 3.8547 | 3.855 | 0.000 |
| H20 | 2 | 3.3456 | 3.3456 | 3.346 | 0.000 |
| H5 | 2 | 6.2541 | 6.2541 | 6.254 | 0.000 |
| H71 | 2 | 3.8547 | 3.8547 | 3.855 | 0.000 |
| H81 | 2 | 3.8198 | 3.8198 | 3.820 | 0.000 |
| H9 | 2 | 7.0634 | 7.0634 | 7.063 | 0.000 |
| H9N | 2 | 4.3651 | 4.3651 | 4.365 | 0.000 |
| H9Q | 2 | 3.3456 | 3.3456 | 3.346 | 0.000 |
| C1 | 2 | 93.8166 | 93.8166 | 93.817 | 0.000 |
| C10 | 2 | 58.6050 | 58.6050 | 58.605 | 0.000 |
| C11 | 2 | 140.5575 | 140.5575 | 140.558 | 0.000 |
| C12 | 2 | 63.9299 | 63.9299 | 63.930 | 0.000 |
| C13 | 2 | 123.6042 | 123.6042 | 123.604 | 0.000 |
| C14 | 2 | 113.0426 | 113.0426 | 113.043 | 0.000 |
| C17 | 2 | 116.9754 | 116.9754 | 116.975 | 0.000 |
| C19 | 2 | 58.4648 | 58.4648 | 58.465 | 0.000 |
| C20 | 2 | 49.8000 | 49.8000 | 49.800 | 0.000 |
| C5 | 2 | 93.8166 | 93.8166 | 93.817 | 0.000 |
| C7 | 2 | 58.4648 | 58.4648 | 58.465 | 0.000 |
| C8 | 2 | 58.6050 | 58.6050 | 58.605 | 0.000 |
| C9 | 2 | 121.8051 | 121.8051 | 121.805 | 0.000 |
| 6HB | H1' | 1 | 5.589 | 5.589 | 5.589 | |
| H2 | 2 | 6.863 | 6.945 | 6.904 | 0.058 |
| H2' | 1 | 2.640 | 2.640 | 2.640 | |
| H2'' | 1 | 2.687 | 2.687 | 2.687 | |
| H3' | 1 | 5.014 | 5.014 | 5.014 | |
| H8 | 1 | 8.195 | 8.195 | 8.195 | |
| Ha1 | 1 | 3.962 | 3.962 | 3.962 | |
| Ha2 | 1 | 2.857 | 2.857 | 2.857 | |
| Hb | 1 | 4.292 | 4.292 | 4.292 | |
| Hc | 1 | 5.891 | 5.891 | 5.891 | |
| Hd1 | 1 | 5.305 | 5.305 | 5.305 | |
| Hd2 | 1 | 5.407 | 5.407 | 5.407 | |
| 6HH | H21 | 2 | 2.316 | 2.341 | 2.329 | 0.018 |
| H22 | 2 | 2.316 | 2.341 | 2.329 | 0.018 |
| H31 | 2 | 1.583 | 1.597 | 1.590 | 0.010 |
| H32 | 2 | 1.583 | 1.597 | 1.590 | 0.010 |
| H41 | 2 | 1.316 | 1.336 | 1.326 | 0.014 |
| H42 | 2 | 1.316 | 1.336 | 1.326 | 0.014 |
| H51 | 2 | 1.551 | 1.563 | 1.557 | 0.008 |
| H52 | 2 | 1.551 | 1.563 | 1.557 | 0.008 |
| H61 | 2 | 3.882 | 3.894 | 3.888 | 0.008 |
| H62 | 2 | 3.554 | 3.572 | 3.563 | 0.013 |
| C2 | 2 | 37.393 | 37.640 | 37.517 | 0.175 |
| C3 | 2 | 27.039 | 27.094 | 27.067 | 0.039 |
| C4 | 2 | 27.446 | 27.487 | 27.467 | 0.029 |
| C5 | 2 | 30.982 | 31.020 | 31.001 | 0.027 |
| C6 | 2 | 73.089 | 73.099 | 73.094 | 0.007 |
| 6IA | H1' | 3 | 5.58 | 5.85 | 5.690 | 0.142 |
| H121 | 2 | 3.63 | 3.67 | 3.650 | 0.028 |
| H122 | 2 | 3.47 | 3.47 | 3.470 | 0.000 |
| H132 | 2 | 4.97 | 5.06 | 5.015 | 0.064 |
| H161 | 2 | 1.48 | 1.55 | 1.515 | 0.049 |
| H162 | 2 | 1.48 | 1.55 | 1.515 | 0.049 |
| H163 | 2 | 1.48 | 1.55 | 1.515 | 0.049 |
| H2 | 2 | 7.88 | 7.88 | 7.880 | 0.000 |
| H2' | 1 | 4.86 | 4.86 | 4.860 | |
| H3' | 3 | 4.25 | 4.7 | 4.543 | 0.254 |
| H4' | 2 | 4.45 | 4.58 | 4.515 | 0.092 |
| H5' | 2 | 4.23 | 4.29 | 4.260 | 0.042 |
| H5'' | 1 | 4.11 | 4.11 | 4.110 | |
| H8 | 3 | 7.70 | 8.09 | 7.870 | 0.200 |
| HN6 | 1 | 6.71 | 6.71 | 6.710 | |
| HO2' | 2 | 4.37 | 4.78 | 4.575 | 0.290 |
| C1' | 3 | 90.3 | 92.82 | 91.363 | 1.305 |
| C2 | 2 | 154.57 | 154.57 | 154.570 | 0.000 |
| C2' | 2 | 74.42 | 75.41 | 74.915 | 0.700 |
| C3' | 2 | 74.17 | 75.93 | 75.050 | 1.245 |
| C4' | 2 | 83.20 | 84.24 | 83.720 | 0.735 |
| C5' | 2 | 68.08 | 68.16 | 68.120 | 0.057 |
| C8 | 3 | 138.70 | 140.9 | 139.623 | 1.142 |
| N1 | 1 | 220.81 | 220.81 | 220.810 | |
| N3 | 1 | 212.25 | 212.25 | 212.250 | |
| N6 | 2 | 89.45 | 92.32 | 90.885 | 2.029 |
| N7 | 1 | 229.83 | 229.83 | 229.830 | |
| 6MD | H1' | 1 | 6.007 | 6.007 | 6.007 | |
| H2 | 1 | 7.712 | 7.712 | 7.712 | |
| H2' | 1 | 4.618 | 4.618 | 4.618 | |
| H3' | 1 | 4.688 | 4.688 | 4.688 | |
| H3C | 1 | 3.017 | 3.017 | 3.017 | |
| H4' | 1 | 4.521 | 4.521 | 4.521 | |
| H5' | 1 | 4.187 | 4.187 | 4.187 | |
| H61 | 1 | 8.343 | 8.343 | 8.343 | |
| H8 | 1 | 8.098 | 8.098 | 8.098 | |
| C1' | 1 | 91.17 | 91.17 | 91.170 | |
| C2 | 1 | 152.3 | 152.3 | 152.300 | |
| C8 | 1 | 137.3 | 137.3 | 137.300 | |
| CH3 | 1 | 31.73 | 31.73 | 31.730 | |
| P | 1 | -0.045 | -0.045 | -0.045 | |
| 6MZ | H1' | 4 | 5.638 | 5.876 | 5.759 | 0.097 |
| H2 | 4 | 7.147 | 8.219 | 7.699 | 0.438 |
| H2' | 4 | 4.035 | 4.455 | 4.280 | 0.198 |
| H3' | 4 | 4.219 | 4.583 | 4.373 | 0.152 |
| H4' | 3 | 4.338 | 4.493 | 4.400 | 0.082 |
| H5' | 1 | 3.825 | 3.825 | 3.825 | |
| H5'1 | 1 | 4.052 | 4.052 | 4.052 | |
| H5'2 | 1 | 4.594 | 4.594 | 4.594 | |
| H6 | 1 | 6.606 | 6.606 | 6.606 | |
| H71 | 2 | 2.532 | 2.534 | 2.533 | 0.001 |
| H72 | 2 | 2.532 | 2.534 | 2.533 | 0.001 |
| H73 | 2 | 2.532 | 2.534 | 2.533 | 0.001 |
| H8 | 4 | 7.681 | 8.319 | 7.984 | 0.261 |
| H9 | 2 | 0.678 | 2.671 | 1.675 | 1.409 |
| H9C1 | 2 | 0.678 | 2.671 | 1.675 | 1.409 |
| H9C2 | 2 | 0.678 | 2.671 | 1.675 | 1.409 |
| C1' | 1 | 90.514 | 90.514 | 90.514 | |
| C2 | 2 | 151.621 | 155.654 | 153.638 | 2.852 |
| C3' | 1 | 75.687 | 75.687 | 75.687 | |
| C4' | 1 | 83.929 | 83.929 | 83.929 | |
| C8 | 2 | 136.958 | 143.551 | 140.255 | 4.662 |
| 6NA | H6C1 | 3 | 0.801 | 0.818 | 0.810 | 0.009 |
| HAC1 | 4 | 2.097 | 2.40 | 2.177 | 0.149 |
| HAC2 | 4 | 2.097 | 2.27 | 2.144 | 0.084 |
| HBC1 | 3 | 1.443 | 1.452 | 1.447 | 0.005 |
| HBC2 | 3 | 1.443 | 1.452 | 1.447 | 0.005 |
| HDC1 | 3 | 1.184 | 1.206 | 1.197 | 0.011 |
| HDC2 | 3 | 1.184 | 1.206 | 1.197 | 0.011 |
| HGC1 | 3 | 1.154 | 1.161 | 1.157 | 0.004 |
| HGC2 | 3 | 1.154 | 1.161 | 1.157 | 0.004 |
| C6 | 1 | 15.769 | 15.769 | 15.769 | |
| CA | 2 | 35.0 | 37.668 | 36.334 | 1.887 |
| CB | 1 | 27.084 | 27.084 | 27.084 | |
| CD | 1 | 23.983 | 23.983 | 23.983 | |
| CG | 1 | 32.842 | 32.842 | 32.842 | |
| 6ZS | H | 2 | 6.932 | 7.017 | 6.975 | 0.060 |
| H1 | 3 | 0.023 | 0.823 | 0.290 | 0.461 |
| H10 | 3 | 1.059 | 1.697 | 1.277 | 0.364 |
| H11 | 3 | 1.314 | 1.736 | 1.458 | 0.241 |
| H3 | 2 | 0.023 | 0.025 | 0.024 | 0.001 |
| H4 | 3 | 0.023 | 8.307 | 2.785 | 4.782 |
| H7 | 3 | 0.934 | 1.411 | 1.103 | 0.267 |
| H8 | 2 | 0.934 | 0.964 | 0.949 | 0.021 |
| H9 | 2 | 0.934 | 0.964 | 0.949 | 0.021 |
| 70U | H1' | 1 | 6.467 | 6.467 | 6.467 | |
| H2' | 1 | 4.353 | 4.353 | 4.353 | |
| H3' | 1 | 4.508 | 4.508 | 4.508 | |
| H4' | 1 | 4.237 | 4.237 | 4.237 | |
| H5' | 1 | 4.059 | 4.059 | 4.059 | |
| H6 | 1 | 7.894 | 7.894 | 7.894 | |
| H71 | 1 | 3.440 | 3.440 | 3.440 | |
| H72 | 1 | 3.440 | 3.440 | 3.440 | |
| H91 | 1 | 3.591 | 3.591 | 3.591 | |
| H92 | 1 | 3.591 | 3.591 | 3.591 | |
| H93 | 1 | 3.591 | 3.591 | 3.591 | |
| 7BU | H1 | 1 | 9.349 | 9.349 | 9.349 | |
| H2 | 1 | 9.254 | 9.254 | 9.254 | |
| H3 | 1 | 9.344 | 9.344 | 9.344 | |
| H4 | 1 | 9.256 | 9.256 | 9.256 | |
| H5 | 1 | 9.358 | 9.358 | 9.358 | |
| H6 | 1 | 9.257 | 9.257 | 9.257 | |
| H7 | 1 | 9.356 | 9.356 | 9.356 | |
| H8 | 1 | 9.260 | 9.260 | 9.260 | |
| 7C9 | H | 2 | 8.338 | 8.432 | 8.385 | 0.066 |
| HA | 2 | 4.470 | 4.507 | 4.489 | 0.026 |
| HB2 | 1 | 3.770 | 3.770 | 3.770 | |
| HB3 | 1 | 3.711 | 3.711 | 3.711 | |
| 7DA | H1 | 2 | 4.897 | 4.962 | 4.930 | 0.046 |
| H1' | 2 | 5.422 | 6.386 | 5.904 | 0.682 |
| H2 | 2 | 7.735 | 7.861 | 7.798 | 0.089 |
| H2' | 2 | 2.469 | 2.646 | 2.558 | 0.125 |
| H2'' | 2 | 2.559 | 2.703 | 2.631 | 0.102 |
| H4' | 2 | 4.289 | 4.439 | 4.364 | 0.106 |
| H7 | 2 | 6.113 | 6.146 | 6.130 | 0.023 |
| H8 | 2 | 7.258 | 7.340 | 7.299 | 0.058 |
| P | 2 | -1.784 | -1.516 | -1.650 | 0.190 |
| 7GU | H1' | 5 | 4.646 | 6.281 | 5.583 | 0.707 |
| H2' | 5 | 1.993 | 2.552 | 2.326 | 0.216 |
| H2'' | 4 | 2.409 | 2.644 | 2.511 | 0.106 |
| H3' | 4 | 4.660 | 4.870 | 4.763 | 0.106 |
| H4' | 4 | 3.866 | 4.403 | 4.114 | 0.225 |
| H7 | 4 | 5.496 | 6.208 | 6.000 | 0.338 |
| H8 | 5 | 6.578 | 6.802 | 6.730 | 0.090 |
| H9 | 1 | 4.910 | 4.910 | 4.910 | |
| P | 3 | -2.535 | -1.287 | -2.065 | 0.679 |
| 7ZC | H171 | 1 | 2.766 | 2.766 | 2.766 | |
| H172 | 1 | 2.766 | 2.766 | 2.766 | |
| 81S | H4 | 1 | 4.116 | 4.116 | 4.116 | |
| H5 | 1 | 2.131 | 2.131 | 2.131 | |
| H6 | 1 | 1.947 | 1.947 | 1.947 | |
| H7 | 1 | 2.861 | 2.861 | 2.861 | |
| H8 | 1 | 2.980 | 2.980 | 2.980 | |
| H9 | 1 | 2.399 | 2.399 | 2.399 | |
| 84E | H1' | 1 | 6.188 | 6.188 | 6.188 | |
| H2' | 1 | 2.096 | 2.096 | 2.096 | |
| H2'' | 1 | 2.673 | 2.673 | 2.673 | |
| H3' | 1 | 5.204 | 5.204 | 5.204 | |
| H5' | 1 | 4.257 | 4.257 | 4.257 | |
| H5'' | 1 | 4.546 | 4.546 | 4.546 | |
| H6 | 1 | 7.320 | 7.320 | 7.320 | |
| H71 | 1 | 1.679 | 1.679 | 1.679 | |
| H72 | 1 | 1.679 | 1.679 | 1.679 | |
| H73 | 1 | 1.679 | 1.679 | 1.679 | |
| 8MG | H1' | 2 | 5.907 | 6.256 | 6.082 | 0.247 |
| H2' | 1 | 2.723 | 2.723 | 2.723 | |
| H2'' | 1 | 2.844 | 2.844 | 2.844 | |
| H3' | 1 | 4.966 | 4.966 | 4.966 | |
| H4' | 2 | 4.124 | 4.192 | 4.158 | 0.048 |
| H5' | 1 | 3.821 | 3.821 | 3.821 | |
| H5'' | 1 | 3.782 | 3.782 | 3.782 | |
| H9 | 2 | 2.435 | 2.537 | 2.486 | 0.072 |
| C1' | 2 | 84.431 | 88.589 | 86.510 | 2.940 |
| C2' | 1 | 40.158 | 40.158 | 40.158 | |
| C3' | 1 | 77.037 | 77.037 | 77.037 | |
| C4' | 2 | 85.159 | 88.812 | 86.986 | 2.583 |
| C5' | 1 | 67.298 | 67.298 | 67.298 | |
| C9 | 2 | 15.491 | 18.77 | 17.131 | 2.319 |
| 8NK | H11 | 1 | 5.9156 | 5.9156 | 5.916 | |
| H12 | 1 | 9.0606 | 9.0606 | 9.061 | |
| H13 | 1 | 4.1155 | 4.1155 | 4.116 | |
| H9 | 1 | 4.4594 | 4.4594 | 4.459 | |
| 8OG | H1 | 27 | 11.20 | 13.18 | 12.861 | 0.495 |
| H1' | 32 | 5.14408 | 6.16 | 5.476 | 0.258 |
| H2' | 32 | 2.26 | 3.60898 | 3.276 | 0.269 |
| H2'' | 32 | 2.25 | 3.51 | 2.472 | 0.269 |
| H21 | 1 | 6.81 | 6.81 | 6.810 | |
| H3' | 27 | 4.84911 | 5.04 | 4.885 | 0.049 |
| H4' | 8 | 4.11 | 4.325 | 4.202 | 0.070 |
| H5' | 1 | 4.039 | 4.039 | 4.039 | |
| H5'' | 1 | 4.039 | 4.039 | 4.039 | |
| H7 | 14 | 9.78 | 11.948 | 10.327 | 0.630 |
| P | 10 | -4.05504 | -3.69 | -3.899 | 0.131 |
| 8XA | H1' | 2 | 5.953 | 6.12 | 6.037 | 0.118 |
| H2 | 2 | 7.953 | 8.079 | 8.016 | 0.089 |
| H2' | 2 | 4.358 | 4.581 | 4.470 | 0.158 |
| H3' | 2 | 4.559 | 4.591 | 4.575 | 0.023 |
| H4' | 2 | 4.587 | 4.668 | 4.628 | 0.057 |
| H5' | 2 | 4.191 | 4.249 | 4.220 | 0.041 |
| H5'' | 2 | 3.807 | 4.025 | 3.916 | 0.154 |
| H61 | 1 | 7.684 | 7.684 | 7.684 | |
| H62 | 1 | 6.71 | 6.71 | 6.710 | |
| H8 | 2 | 7.924 | 7.972 | 7.948 | 0.034 |
| C1' | 2 | 92.753 | 92.874 | 92.814 | 0.086 |
| C2 | 2 | 151.619 | 151.779 | 151.699 | 0.113 |
| C2' | 2 | 79.179 | 79.181 | 79.180 | 0.001 |
| C3' | 2 | 79.621 | 79.624 | 79.623 | 0.002 |
| C4 | 2 | 147.55 | 147.899 | 147.725 | 0.247 |
| C4' | 2 | 84.78 | 85.26 | 85.020 | 0.339 |
| C5 | 2 | 119.665 | 119.761 | 119.713 | 0.068 |
| C5' | 2 | 64.032 | 64.415 | 64.224 | 0.271 |
| C6 | 2 | 156.247 | 156.477 | 156.362 | 0.163 |
| C8 | 2 | 139.987 | 140.217 | 140.102 | 0.163 |
| P | 2 | 0.039 | 0.497 | 0.268 | 0.324 |
| 8XC | H1' | 2 | 5.224 | 5.239 | 5.232 | 0.011 |
| H2' | 2 | 4.273 | 4.466 | 4.370 | 0.136 |
| H3' | 2 | 4.193 | 4.323 | 4.258 | 0.092 |
| H4' | 2 | 3.907 | 4.087 | 3.997 | 0.127 |
| H41 | 2 | 8.15 | 8.302 | 8.226 | 0.107 |
| H42 | 2 | 7.035 | 7.103 | 7.069 | 0.048 |
| H5 | 2 | 5.776 | 5.881 | 5.829 | 0.074 |
| H5' | 2 | 3.65 | 3.86 | 3.755 | 0.148 |
| H5'' | 2 | 2.135 | 2.904 | 2.520 | 0.544 |
| H6 | 2 | 7.069 | 7.107 | 7.088 | 0.027 |
| C1' | 2 | 93.449 | 93.798 | 93.624 | 0.247 |
| C2 | 2 | 158.232 | 158.64 | 158.436 | 0.288 |
| C2' | 2 | 78.921 | 80.759 | 79.840 | 1.300 |
| C3' | 2 | 77.043 | 78.562 | 77.803 | 1.074 |
| C4 | 2 | 167.597 | 167.871 | 167.734 | 0.194 |
| C4' | 2 | 82.721 | 84.213 | 83.467 | 1.055 |
| C5 | 2 | 96.106 | 96.139 | 96.123 | 0.023 |
| C5' | 2 | 61.212 | 63.561 | 62.387 | 1.661 |
| C6 | 2 | 142.248 | 142.575 | 142.412 | 0.231 |
| P | 2 | -1.094 | -0.317 | -0.706 | 0.549 |
| 8XG | H1 | 2 | 13.128 | 13.368 | 13.248 | 0.170 |
| H1' | 2 | 5.713 | 6.023 | 5.868 | 0.219 |
| H2' | 2 | 4.277 | 4.623 | 4.450 | 0.245 |
| H21 | 1 | 8.802 | 8.802 | 8.802 | |
| H22 | 1 | 8.812 | 8.812 | 8.812 | |
| H3' | 2 | 4.583 | 4.69 | 4.637 | 0.076 |
| H4' | 2 | 4.621 | 4.685 | 4.653 | 0.045 |
| H5' | 2 | 4.12 | 4.269 | 4.195 | 0.105 |
| H5'' | 2 | 4.01 | 4.114 | 4.062 | 0.074 |
| H8 | 2 | 7.623 | 7.944 | 7.784 | 0.227 |
| C1' | 2 | 92.397 | 92.51 | 92.454 | 0.080 |
| C2' | 2 | 79.182 | 79.271 | 79.227 | 0.063 |
| C3' | 2 | 79.385 | 79.855 | 79.620 | 0.332 |
| C4 | 2 | 150.645 | 152.073 | 151.359 | 1.010 |
| C4' | 2 | 85.246 | 85.605 | 85.426 | 0.254 |
| C5 | 2 | 116.961 | 117.46 | 117.211 | 0.353 |
| C5' | 2 | 60.987 | 64.378 | 62.683 | 2.398 |
| C8 | 2 | 137.351 | 138.2 | 137.776 | 0.600 |
| P | 1 | 0.23 | 0.23 | 0.230 | |
| 8XU | H1' | 2 | 5.568 | 5.825 | 5.697 | 0.182 |
| H2' | 2 | 4.633 | 4.654 | 4.644 | 0.015 |
| H3 | 2 | 14.011 | 14.163 | 14.087 | 0.107 |
| H3' | 2 | 4.442 | 4.539 | 4.491 | 0.069 |
| H4' | 2 | 4.136 | 4.332 | 4.234 | 0.139 |
| H5 | 2 | 5.795 | 5.866 | 5.831 | 0.050 |
| H5' | 2 | 3.763 | 4.021 | 3.892 | 0.182 |
| H5'' | 2 | 2.276 | 2.94 | 2.608 | 0.470 |
| H6 | 2 | 7.277 | 7.523 | 7.400 | 0.174 |
| C1' | 2 | 93.336 | 93.449 | 93.393 | 0.080 |
| C2 | 2 | 151.887 | 152.146 | 152.017 | 0.183 |
| C2' | 2 | 78.612 | 79.258 | 78.935 | 0.457 |
| C3' | 2 | 78.562 | 79.161 | 78.862 | 0.424 |
| C4 | 2 | 169.208 | 169.24 | 169.224 | 0.023 |
| C4' | 2 | 83.073 | 83.537 | 83.305 | 0.328 |
| C5 | 2 | 101.921 | 102.116 | 102.019 | 0.138 |
| C5' | 2 | 60.763 | 62.107 | 61.435 | 0.950 |
| C6 | 2 | 142.602 | 142.774 | 142.688 | 0.122 |
| P | 2 | -1.332 | -0.705 | -1.019 | 0.443 |
| 8YN | H1' | 1 | 5.90 | 5.90 | 5.900 | |
| H2' | 1 | 1.41 | 1.41 | 1.410 | |
| H2'' | 1 | 1.95 | 1.95 | 1.950 | |
| H41 | 1 | 6.10 | 6.10 | 6.100 | |
| H42 | 1 | 8.67 | 8.67 | 8.670 | |
| H6 | 1 | 7.03 | 7.03 | 7.030 | |
| 9F0 | H10 | 2 | 6.701 | 6.976 | 6.839 | 0.194 |
| H11 | 2 | 7.271 | 7.577 | 7.424 | 0.216 |
| H13 | 2 | 7.271 | 7.577 | 7.424 | 0.216 |
| H14 | 2 | 6.701 | 6.976 | 6.839 | 0.194 |
| H15 | 2 | 6.432 | 6.570 | 6.501 | 0.098 |
| H16 | 2 | 7.280 | 7.893 | 7.587 | 0.433 |
| H18 | 2 | 7.280 | 7.893 | 7.587 | 0.433 |
| H19 | 2 | 6.432 | 6.570 | 6.501 | 0.098 |
| H23 | 2 | 6.781 | 7.454 | 7.118 | 0.476 |
| H24 | 2 | 7.983 | 8.130 | 8.057 | 0.104 |
| H26 | 2 | 7.983 | 8.130 | 8.057 | 0.104 |
| H27 | 2 | 6.781 | 7.454 | 7.118 | 0.476 |
| H28 | 2 | 7.104 | 7.654 | 7.379 | 0.389 |
| H29 | 2 | 8.572 | 8.668 | 8.620 | 0.068 |
| H31 | 2 | 8.572 | 8.668 | 8.620 | 0.068 |
| H32 | 2 | 7.104 | 7.654 | 7.379 | 0.389 |
| H33 | 2 | 7.244 | 7.661 | 7.453 | 0.295 |
| H34 | 2 | 8.322 | 8.546 | 8.434 | 0.158 |
| H36 | 2 | 8.322 | 8.546 | 8.434 | 0.158 |
| H37 | 2 | 7.244 | 7.661 | 7.453 | 0.295 |
| H41 | 2 | 5.660 | 5.745 | 5.703 | 0.060 |
| H42 | 2 | 5.660 | 5.745 | 5.703 | 0.060 |
| H43 | 2 | 5.429 | 5.486 | 5.458 | 0.040 |
| H44 | 2 | 5.429 | 5.486 | 5.458 | 0.040 |
| H45 | 2 | 6.720 | 6.803 | 6.762 | 0.059 |
| H46 | 2 | 6.720 | 6.803 | 6.762 | 0.059 |
| H47 | 2 | 5.983 | 6.095 | 6.039 | 0.079 |
| H48 | 2 | 5.983 | 6.095 | 6.039 | 0.079 |
| H49 | 2 | 6.720 | 6.803 | 6.762 | 0.059 |
| H5 | 2 | 5.803 | 6.772 | 6.288 | 0.685 |
| H50 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H51 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H52 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H53 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H54 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H55 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H56 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H57 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H58 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H59 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H6 | 2 | 6.634 | 7.641 | 7.138 | 0.712 |
| H60 | 2 | 2.988 | 3.014 | 3.001 | 0.018 |
| H61 | 2 | 2.794 | 2.813 | 2.804 | 0.013 |
| H8 | 2 | 6.634 | 7.641 | 7.138 | 0.712 |
| H9 | 2 | 5.803 | 6.772 | 6.288 | 0.685 |
| H90 | 2 | 5.562 | 5.649 | 5.606 | 0.062 |
| H91 | 2 | 6.193 | 6.242 | 6.218 | 0.035 |
| H92 | 2 | 6.193 | 6.242 | 6.218 | 0.035 |
| H9L | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9M | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9N | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9O | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9P | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9Q | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9R | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9S | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9T | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9U | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9V | 2 | 3.234 | 3.261 | 3.248 | 0.019 |
| H9W | 2 | 2.935 | 2.966 | 2.951 | 0.022 |
| H9X | 2 | 5.800 | 5.885 | 5.843 | 0.060 |
| H9Y | 2 | 5.800 | 5.885 | 5.843 | 0.060 |
| H9Z | 2 | 5.562 | 5.649 | 5.606 | 0.062 |
| 9KK | HA | 1 | 5.434 | 5.434 | 5.434 | |
| HB2 | 1 | 1.522 | 1.522 | 1.522 | |
| HB3 | 1 | 1.926 | 1.926 | 1.926 | |
| QD | 1 | 1.242 | 1.242 | 1.242 | |
| QE | 1 | 0.820 | 0.820 | 0.820 | |
| QG | 1 | 1.074 | 1.074 | 1.074 | |
| QM | 1 | 3.481 | 3.481 | 3.481 | |
| 9T5 | H83 | 2 | 8.968 | 8.974 | 8.971 | 0.004 |
| H881 | 2 | 2.773 | 2.773 | 2.773 | 0.000 |
| C83 | 1 | 152.473 | 152.473 | 152.473 | |
| CM8 | 1 | 12.444 | 12.444 | 12.444 | |
| 9T8 | H031 | 4 | 3.134 | 3.151 | 3.143 | 0.007 |
| H032 | 4 | 3.170 | 3.190 | 3.175 | 0.010 |
| H041 | 4 | 1.938 | 1.949 | 1.943 | 0.005 |
| H042 | 4 | 2.126 | 2.144 | 2.137 | 0.008 |
| H051 | 3 | 2.952 | 2.980 | 2.969 | 0.015 |
| H052 | 3 | 3.612 | 3.626 | 3.619 | 0.007 |
| H071 | 3 | 1.617 | 1.669 | 1.650 | 0.029 |
| H072 | 3 | 2.055 | 2.154 | 2.096 | 0.052 |
| H081 | 3 | 2.886 | 2.892 | 2.889 | 0.003 |
| H082 | 3 | 3.779 | 3.794 | 3.788 | 0.008 |
| H1 | 3 | 9.138 | 9.246 | 9.180 | 0.058 |
| HN02 | 3 | 8.094 | 8.160 | 8.130 | 0.033 |
| C03 | 1 | 55.376 | 55.376 | 55.376 | |
| C04 | 1 | 24.155 | 24.155 | 24.155 | |
| 9TK | H83 | 2 | 7.170 | 7.179 | 7.175 | 0.006 |
| H84 | 2 | 7.056 | 7.057 | 7.057 | 0.001 |
| H881 | 2 | 3.962 | 3.963 | 3.963 | 0.001 |
| C83 | 1 | 130.158 | 130.158 | 130.158 | |
| C84 | 1 | 124.398 | 124.398 | 124.398 | |
| C88 | 1 | 35.552 | 35.552 | 35.552 | |
| 9U2 | H83 | 2 | 8.859 | 8.868 | 8.864 | 0.006 |
| H85 | 2 | 4.138 | 4.143 | 4.141 | 0.004 |
| H881 | 2 | 1.287 | 1.290 | 1.289 | 0.002 |
| H991 | 2 | 1.531 | 1.535 | 1.533 | 0.003 |
| C83 | 1 | 151.886 | 151.886 | 151.886 | |
| C85 | 1 | 27.604 | 27.604 | 27.604 | |
| CM8 | 1 | 25.154 | 25.154 | 25.154 | |
| CM9 | 1 | 24.496 | 24.496 | 24.496 | |
| 9XQ | HZ | 1 | 7.475 | 7.475 | 7.475 | |
| 1HD | 1 | 8.038 | 8.038 | 8.038 | |
| 2HD | 1 | 7.864 | 7.864 | 7.864 | |
| 2HE | 1 | 7.560 | 7.560 | 7.560 | |
| 3HE | 1 | 9.343 | 9.343 | 9.343 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| A2G | H1 | 23 | 4.447 | 5.160 | 4.867 | 0.145 |
| H14 | 15 | 3.533 | 3.75 | 3.717 | 0.052 |
| H2 | 22 | 3.985 | 4.460 | 4.108 | 0.108 |
| H3 | 22 | 3.698 | 4.238 | 3.910 | 0.119 |
| H4 | 22 | 3.889 | 4.278 | 3.990 | 0.084 |
| H5 | 22 | 3.564 | 4.412 | 4.042 | 0.184 |
| H6 | 16 | 3.71 | 3.848 | 3.738 | 0.031 |
| H61 | 6 | 3.570 | 3.756 | 3.658 | 0.067 |
| H62 | 6 | 3.491 | 3.711 | 3.605 | 0.074 |
| H8 | 20 | 1.948 | 2.06 | 2.015 | 0.029 |
| H81 | 1 | 2.034 | 2.034 | 2.034 | |
| H82 | 1 | 2.034 | 2.034 | 2.034 | |
| H83 | 1 | 2.034 | 2.034 | 2.034 | |
| H8A | 15 | 1.948 | 2.06 | 2.022 | 0.029 |
| H8B | 15 | 1.948 | 2.06 | 2.022 | 0.029 |
| HN2 | 22 | 7.49 | 8.483 | 7.887 | 0.308 |
| C1 | 22 | 99.600 | 103.432 | 101.448 | 0.757 |
| C2 | 22 | 51.393 | 54.930 | 52.577 | 0.619 |
| C3 | 22 | 69.439 | 79.030 | 71.421 | 2.135 |
| C4 | 22 | 70.016 | 79.223 | 72.592 | 2.964 |
| C5 | 22 | 71.278 | 77.561 | 74.064 | 0.995 |
| C6 | 22 | 61.598 | 68.894 | 63.909 | 1.393 |
| C7 | 2 | 176.82 | 177.608 | 177.214 | 0.557 |
| C8 | 19 | 24.737 | 25.23 | 25.068 | 0.159 |
| N2 | 14 | 121.80 | 122.90 | 122.461 | 0.403 |
| A2M | H1' | 7 | 5.75 | 6.30 | 6.129 | 0.186 |
| H2 | 7 | 7.80 | 8.41 | 8.247 | 0.203 |
| H2' | 7 | 3.72 | 4.35 | 4.181 | 0.212 |
| H3' | 7 | 4.02 | 4.58 | 4.201 | 0.203 |
| H4' | 7 | 4.27 | 4.61 | 4.464 | 0.101 |
| H61 | 7 | 8.85 | 9.49 | 9.199 | 0.212 |
| H62 | 7 | 7.43 | 8.43 | 8.001 | 0.344 |
| H8 | 7 | 7.30 | 8.39 | 7.614 | 0.375 |
| HM'1 | 7 | 3.63 | 3.90 | 3.806 | 0.087 |
| HM'2 | 7 | 3.63 | 3.90 | 3.806 | 0.087 |
| HM'3 | 7 | 3.63 | 3.90 | 3.806 | 0.087 |
| A39 | H1' | 10 | 5.499 | 6.306 | 5.990 | 0.272 |
| H2 | 3 | 6.851 | 7.954 | 7.392 | 0.552 |
| H2' | 7 | 4.334 | 6.269 | 5.246 | 0.679 |
| H3' | 5 | 4.471 | 5.824 | 4.900 | 0.542 |
| H4' | 3 | 4.143 | 4.394 | 4.278 | 0.127 |
| H5'1 | 5 | 3.725 | 4.158 | 3.966 | 0.209 |
| H5'2 | 5 | 3.764 | 4.289 | 4.026 | 0.225 |
| H8 | 11 | 7.932 | 8.332 | 8.091 | 0.134 |
| HH31 | 10 | 3.08 | 3.784 | 3.501 | 0.259 |
| HH32 | 10 | 3.08 | 3.784 | 3.501 | 0.259 |
| HH33 | 10 | 3.08 | 3.784 | 3.501 | 0.259 |
| C1' | 4 | 82.31 | 85.94 | 84.880 | 1.723 |
| C2' | 3 | 80.39 | 83.48 | 81.660 | 1.617 |
| C3' | 3 | 72.2 | 73.22 | 72.723 | 0.511 |
| C4' | 1 | 81.02 | 81.02 | 81.020 | |
| C5' | 2 | 64.25 | 64.3 | 64.275 | 0.035 |
| C8 | 5 | 136 | 139.3 | 137.920 | 1.250 |
| CH3 | 4 | 57.3 | 57.98 | 57.710 | 0.311 |
| A3A | H1' | 1 | 5.937 | 5.937 | 5.937 | |
| H2' | 1 | 2.654 | 2.654 | 2.654 | |
| H2'' | 1 | 2.564 | 2.564 | 2.564 | |
| H3' | 1 | 5.017 | 5.017 | 5.017 | |
| H4' | 1 | 4.949 | 4.949 | 4.949 | |
| H5' | 1 | 4.140 | 4.140 | 4.140 | |
| H5'' | 1 | 4.128 | 4.128 | 4.128 | |
| H8A | 1 | 7.901 | 7.901 | 7.901 | |
| C1' | 1 | 88.580 | 88.580 | 88.580 | |
| C3' | 1 | 78.110 | 78.110 | 78.110 | |
| C8A | 1 | 141.36 | 141.36 | 141.360 | |
| P | 1 | 0.186 | 0.186 | 0.186 | |
| A44 | H1' | 4 | 6.069 | 6.183 | 6.126 | 0.066 |
| H2 | 4 | 7.202 | 7.791 | 7.497 | 0.340 |
| H2' | 4 | 4.449 | 4.563 | 4.506 | 0.066 |
| H3' | 4 | 4.327 | 4.681 | 4.504 | 0.204 |
| H61 | 4 | 7.949 | 8.382 | 8.166 | 0.250 |
| H62 | 4 | 6.724 | 6.752 | 6.738 | 0.016 |
| H8 | 4 | 7.386 | 7.662 | 7.524 | 0.159 |
| HCA* | 4 | 4.203 | 4.316 | 4.260 | 0.065 |
| HCD* | 4 | 3.472 | 3.506 | 3.489 | 0.020 |
| A5O | H1' | 2 | 5.806 | 6.012 | 5.909 | 0.146 |
| H2 | 2 | 7.284 | 7.402 | 7.343 | 0.083 |
| H2' | 2 | 4.615 | 4.805 | 4.710 | 0.134 |
| H3' | 1 | 4.452 | 4.452 | 4.452 | |
| H4' | 1 | 4.365 | 4.365 | 4.365 | |
| H8 | 2 | 7.327 | 7.679 | 7.503 | 0.249 |
| AA4 | H | 5 | 8.089 | 9.767 | 8.995 | 0.800 |
| HA | 2 | 4.234 | 4.314 | 4.274 | 0.057 |
| HB | 3 | 6.623 | 6.668 | 6.652 | 0.025 |
| HB2 | 2 | 1.765 | 1.980 | 1.873 | 0.152 |
| HB3 | 2 | 1.588 | 1.874 | 1.731 | 0.202 |
| HG1 | 1 | 1.593 | 1.593 | 1.593 | |
| HG2 | 1 | 1.920 | 1.920 | 1.920 | |
| HG21 | 3 | 1.426 | 1.781 | 1.641 | 0.189 |
| HG3 | 1 | 1.842 | 1.842 | 1.842 | |
| C | 3 | 167.962 | 168.814 | 168.381 | 0.426 |
| CA | 3 | 128.979 | 129.727 | 129.456 | 0.415 |
| CB | 3 | 135.931 | 136.488 | 136.186 | 0.281 |
| CG2 | 3 | 14.129 | 14.283 | 14.230 | 0.087 |
| AAB | H1' | 1 | 5.690 | 5.690 | 5.690 | |
| H2'1 | 1 | 2.038 | 2.038 | 2.038 | |
| H2'2 | 1 | 2.242 | 2.242 | 2.242 | |
| H3' | 1 | 4.668 | 4.668 | 4.668 | |
| AAC | HC41 | 2 | 1.97 | 2.07 | 2.020 | 0.071 |
| HC42 | 2 | 1.97 | 2.07 | 2.020 | 0.071 |
| HC43 | 2 | 1.97 | 2.07 | 2.020 | 0.071 |
| C2 | 1 | 43.2 | 43.2 | 43.200 | |
| C4 | 1 | 23.1 | 23.1 | 23.100 | |
| AAR | H | 8 | 7.55 | 8.871 | 8.207 | 0.494 |
| HA | 7 | 3.965 | 4.509 | 4.213 | 0.203 |
| HB2 | 7 | 1.556 | 2.99 | 1.883 | 0.503 |
| HB3 | 7 | 1.630 | 1.933 | 1.781 | 0.115 |
| HD2 | 7 | 3.152 | 3.194 | 3.170 | 0.016 |
| HD3 | 7 | 3.152 | 3.205 | 3.176 | 0.021 |
| HE | 7 | 6.881 | 7.242 | 7.149 | 0.123 |
| HG2 | 7 | 1.504 | 1.89 | 1.679 | 0.157 |
| HG3 | 7 | 1.504 | 1.865 | 1.666 | 0.133 |
| HT1 | 3 | 7.152 | 7.467 | 7.308 | 0.158 |
| HT2 | 3 | 7.406 | 7.911 | 7.715 | 0.271 |
| CA | 2 | 53.387 | 53.473 | 53.430 | 0.061 |
| CB | 2 | 28.071 | 28.120 | 28.096 | 0.035 |
| N | 2 | 123.462 | 123.467 | 123.465 | 0.004 |
| ABA | H | 64 | 7.08 | 9.581 | 8.329 | 0.446 |
| HA | 72 | 3.48 | 5.24 | 4.481 | 0.366 |
| HB | 18 | 3.254 | 3.904 | 3.560 | 0.201 |
| HB2 | 47 | 1.271 | 3.854 | 2.165 | 0.639 |
| HB3 | 40 | 1.271 | 2.728 | 1.985 | 0.441 |
| HG | 5 | 0.74 | 5.544 | 2.748 | 2.533 |
| HG1 | 43 | 0.557 | 5.747 | 1.632 | 1.646 |
| HG2 | 33 | 0.55 | 5.747 | 1.731 | 1.868 |
| HG21 | 1 | 1.3239 | 1.3239 | 1.324 | |
| HG3 | 34 | 0.69 | 5.747 | 2.226 | 2.158 |
| HN | 6 | 7.66 | 8.99 | 8.266 | 0.529 |
| C | 1 | 176.762 | 176.762 | 176.762 | |
| CA | 40 | 53.154 | 61.930 | 57.577 | 1.913 |
| CB | 42 | 20.759 | 50.966 | 33.827 | 8.087 |
| CG | 12 | 18.613 | 131.485 | 84.176 | 52.023 |
| CG2 | 2 | 21.092 | 21.173 | 21.133 | 0.057 |
| N | 19 | 111.053 | 124.479 | 118.594 | 3.316 |
| QG | 4 | 1.296 | 1.356 | 1.328 | 0.027 |
|
|
|
|
|
|
| ABP | H1' | 1 | 6.44 | 6.44 | 6.440 | |
| H2 | 1 | 7.93 | 7.93 | 7.930 | |
| H2' | 1 | 3.23 | 3.23 | 3.230 | |
| H2'' | 1 | 3.12 | 3.12 | 3.120 | |
| H3' | 1 | 5.13 | 5.13 | 5.130 | |
| H4' | 1 | 4.58 | 4.58 | 4.580 | |
| H61 | 1 | 7.36 | 7.36 | 7.360 | |
| H8 | 1 | 8.73 | 8.73 | 8.730 | |
| HC21 | 1 | 6.14 | 6.14 | 6.140 | |
| HC25 | 1 | 6.47 | 6.47 | 6.470 | |
| HC27 | 1 | 6.91 | 6.91 | 6.910 | |
| HC30 | 1 | 7.59 | 7.59 | 7.590 | |
| HC32 | 1 | 7.66 | 7.66 | 7.660 | |
| HC34 | 1 | 7.85 | 7.85 | 7.850 | |
| HC40 | 1 | 6.95 | 6.95 | 6.950 | |
| HC42 | 1 | 7.17 | 7.17 | 7.170 | |
| HC44 | 1 | 7.83 | 7.83 | 7.830 | |
| HC47 | 1 | 5.11 | 5.11 | 5.110 | |
| HC51 | 1 | 3.85 | 3.85 | 3.850 | |
| HC55 | 1 | 4.55 | 4.55 | 4.550 | |
| ABU | H | 11 | 8.072 | 9.55 | 8.646 | 0.500 |
| HA | 8 | 4.559 | 5.11 | 4.841 | 0.219 |
| HA1 | 3 | 3.444 | 3.448 | 3.446 | 0.002 |
| HA2 | 3 | 2.754 | 2.769 | 2.762 | 0.008 |
| HB1 | 6 | 1.555 | 2.163 | 1.699 | 0.233 |
| HB2 | 8 | 1.663 | 2.300 | 1.980 | 0.325 |
| HB3 | 2 | 1.514 | 1.682 | 1.598 | 0.119 |
| HG | 4 | 0.814 | 0.892 | 0.834 | 0.039 |
| HG1 | 3 | 1.583 | 2.173 | 1.953 | 0.322 |
| HG2 | 3 | 2.480 | 2.509 | 2.496 | 0.015 |
| C | 6 | 172.73 | 176.8 | 175.093 | 1.575 |
| CA | 8 | 49.02 | 63.5 | 57.404 | 5.459 |
| CB | 9 | 24.27 | 50.5 | 35.465 | 11.678 |
| CG | 6 | 9.91 | 24 | 18.980 | 6.880 |
| N | 6 | 104.5 | 124.27 | 116.430 | 6.799 |
|
|
|
|
|
|
|
|
|
| AC5 | H1 | 1 | 8.463 | 8.463 | 8.463 | |
| HB11 | 1 | 1.707 | 1.707 | 1.707 | |
| HB21 | 1 | 2.127 | 2.127 | 2.127 | |
| HB22 | 1 | 1.827 | 1.827 | 1.827 | |
| HG21 | 1 | 1.647 | 1.647 | 1.647 | |
| HG22 | 1 | 1.532 | 1.532 | 1.532 | |
| ACA | H21 | 4 | 2.258 | 2.326 | 2.290 | 0.033 |
| H22 | 4 | 2.313 | 2.384 | 2.347 | 0.038 |
| H31 | 4 | 1.577 | 1.656 | 1.612 | 0.040 |
| H32 | 4 | 1.577 | 1.675 | 1.622 | 0.051 |
| H41 | 4 | 1.276 | 1.353 | 1.315 | 0.041 |
| H42 | 4 | 1.276 | 1.353 | 1.315 | 0.041 |
| H51 | 4 | 1.480 | 1.550 | 1.514 | 0.038 |
| H52 | 4 | 1.480 | 1.550 | 1.514 | 0.038 |
| H61 | 4 | 3.089 | 3.214 | 3.160 | 0.062 |
| H62 | 4 | 3.179 | 3.214 | 3.203 | 0.016 |
| HN61 | 4 | 7.525 | 7.863 | 7.678 | 0.176 |
| C2 | 3 | 38.103 | 38.237 | 38.158 | 0.070 |
| C3 | 3 | 27.300 | 27.853 | 27.515 | 0.296 |
| C4 | 3 | 28.518 | 28.699 | 28.581 | 0.102 |
| C5 | 3 | 30.828 | 31.157 | 30.939 | 0.189 |
| C6 | 3 | 42.178 | 42.216 | 42.196 | 0.019 |
| N6 | 2 | 120.306 | 120.640 | 120.473 | 0.236 |
| ACD | H101 | 1 | 2.173 | 2.173 | 2.173 | |
| H102 | 1 | 3.126 | 3.126 | 3.126 | |
| H11 | 1 | 5.585 | 5.585 | 5.585 | |
| H12 | 1 | 4.923 | 4.923 | 4.923 | |
| H131 | 1 | 2.098 | 2.098 | 2.098 | |
| H132 | 1 | 2.318 | 2.318 | 2.318 | |
| H14 | 1 | 5.365 | 5.365 | 5.365 | |
| H15 | 1 | 5.667 | 5.667 | 5.667 | |
| H161 | 1 | 1.342 | 1.342 | 1.342 | |
| H162 | 1 | 1.787 | 1.787 | 1.787 | |
| H171 | 1 | 0.946 | 0.946 | 0.946 | |
| H172 | 1 | 1.212 | 1.212 | 1.212 | |
| H181 | 1 | 0.885 | 0.885 | 0.885 | |
| H182 | 1 | 1.161 | 1.161 | 1.161 | |
| H191 | 1 | 0.977 | 0.977 | 0.977 | |
| H192 | 1 | 1.177 | 1.177 | 1.177 | |
| H201 | 1 | 0.683 | 0.683 | 0.683 | |
| H202 | 1 | 0.683 | 0.683 | 0.683 | |
| H203 | 1 | 0.683 | 0.683 | 0.683 | |
| H21 | 1 | 2.052 | 2.052 | 2.052 | |
| H22 | 1 | 2.052 | 2.052 | 2.052 | |
| H31 | 1 | 1.198 | 1.198 | 1.198 | |
| H32 | 1 | 1.379 | 1.379 | 1.379 | |
| H41 | 1 | 1.811 | 1.811 | 1.811 | |
| H42 | 1 | 1.364 | 1.364 | 1.364 | |
| H5 | 1 | 4.998 | 4.998 | 4.998 | |
| H6 | 1 | 5.120 | 5.120 | 5.120 | |
| H71 | 1 | 2.761 | 2.761 | 2.761 | |
| H72 | 1 | 2.896 | 2.896 | 2.896 | |
| H8 | 1 | 5.380 | 5.380 | 5.380 | |
| H9 | 1 | 5.544 | 5.544 | 5.544 | |
| ACE | H | 7 | 1.98 | 2.077 | 2.058 | 0.035 |
| H1 | 122 | 1.776 | 3.580 | 2.072 | 0.201 |
| H2 | 108 | 1.776 | 3.580 | 2.068 | 0.207 |
| H21 | 4 | 1.990 | 2.06 | 2.038 | 0.032 |
| H22 | 3 | 1.990 | 2.05 | 2.030 | 0.035 |
| H23 | 3 | 1.990 | 2.05 | 2.030 | 0.035 |
| H3 | 104 | 1.776 | 3.580 | 2.058 | 0.168 |
| HA | 1 | 2.362 | 2.362 | 2.362 | |
| C | 16 | 24.123 | 177.830 | 138.650 | 68.226 |
| C1 | 2 | 24.525 | 176.04 | 100.283 | 107.137 |
| C2 | 2 | 23.87 | 24.344 | 24.107 | 0.335 |
| CH3 | 54 | 21.444 | 69.680 | 25.842 | 7.300 |
| CM | 1 | 24.2 | 24.2 | 24.200 | |
| QA | 1 | 1.981 | 1.981 | 1.981 | |
| ACT | H1 | 2 | 1.881 | 1.888 | 1.885 | 0.005 |
| H2 | 2 | 1.881 | 1.888 | 1.885 | 0.005 |
| H3 | 2 | 1.881 | 1.888 | 1.885 | 0.005 |
| CH3 | 2 | 25.566 | 25.566 | 25.566 | 0.000 |
| ADN | H1' | 2 | 5.982 | 6.044 | 6.013 | 0.044 |
| H2 | 2 | 7.318 | 8.178 | 7.748 | 0.608 |
| H2' | 2 | 4.864 | 4.919 | 4.892 | 0.039 |
| H3' | 2 | 4.697 | 4.707 | 4.702 | 0.007 |
| H4' | 1 | 4.425 | 4.425 | 4.425 | |
| H5'1 | 1 | 3.921 | 3.921 | 3.921 | |
| H5'2 | 1 | 3.825 | 3.825 | 3.825 | |
| H8 | 2 | 8.31 | 8.554 | 8.432 | 0.173 |
| C1' | 1 | 91.382 | 91.382 | 91.382 | |
| C2 | 1 | 150.7 | 150.7 | 150.700 | |
| C2' | 2 | 75.36 | 75.523 | 75.442 | 0.115 |
| C3' | 1 | 74.653 | 74.653 | 74.653 | |
| C4' | 1 | 87.823 | 87.823 | 87.823 | |
| C5' | 1 | 63.679 | 63.679 | 63.679 | |
| C8 | 2 | 139.1 | 143.18 | 141.140 | 2.885 |
| AF2 | H1' | 2 | 6.045 | 6.080 | 6.063 | 0.025 |
| H2 | 2 | 7.323 | 7.883 | 7.603 | 0.396 |
| H2' | 2 | 5.236 | 5.364 | 5.300 | 0.091 |
| H3' | 2 | 4.346 | 4.754 | 4.550 | 0.288 |
| H4' | 2 | 4.553 | 4.614 | 4.584 | 0.043 |
| H5' | 2 | 4.138 | 4.194 | 4.166 | 0.040 |
| H5'A | 2 | 4.441 | 4.479 | 4.460 | 0.027 |
| H8 | 2 | 7.363 | 7.598 | 7.481 | 0.166 |
| HN6 | 2 | 6.935 | 7.066 | 7.001 | 0.093 |
| HN6A | 1 | 7.705 | 7.705 | 7.705 | |
| AFC | H | 1 | 7.30 | 7.30 | 7.300 | |
| HA2 | 1 | 2.27 | 2.27 | 2.270 | |
| HA3 | 1 | 2.27 | 2.27 | 2.270 | |
| HB | 1 | 3.97 | 3.97 | 3.970 | |
| HC2 | 1 | 1.35 | 1.35 | 1.350 | |
| HC3 | 1 | 1.37 | 1.37 | 1.370 | |
| HD2 | 1 | 1.19 | 1.19 | 1.190 | |
| HD3 | 1 | 1.19 | 1.19 | 1.190 | |
| HE2 | 1 | 1.19 | 1.19 | 1.190 | |
| HE3 | 1 | 1.19 | 1.19 | 1.190 | |
| HF2 | 1 | 1.19 | 1.19 | 1.190 | |
| HF3 | 1 | 1.19 | 1.19 | 1.190 | |
| HG2 | 1 | 1.19 | 1.19 | 1.190 | |
| HG3 | 1 | 1.19 | 1.19 | 1.190 | |
| HH2 | 1 | 1.19 | 1.19 | 1.190 | |
| HH3 | 1 | 1.19 | 1.19 | 1.190 | |
| HI2 | 1 | 1.19 | 1.19 | 1.190 | |
| HI3 | 1 | 1.19 | 1.19 | 1.190 | |
| HJ2 | 1 | 1.19 | 1.19 | 1.190 | |
| HJ3 | 1 | 1.19 | 1.19 | 1.190 | |
| HK2 | 1 | 1.19 | 1.19 | 1.190 | |
| HK3 | 1 | 1.19 | 1.19 | 1.190 | |
| HL2 | 1 | 1.19 | 1.19 | 1.190 | |
| HL3 | 1 | 1.19 | 1.19 | 1.190 | |
| HM2 | 1 | 0.85 | 0.85 | 0.850 | |
| CA | 1 | 40.8 | 40.8 | 40.800 | |
| CB | 1 | 46.1 | 46.1 | 46.100 | |
| CC | 1 | 33.7 | 33.7 | 33.700 | |
| CD | 1 | 31.3 | 31.3 | 31.300 | |
| CE | 1 | 29.1 | 29.1 | 29.100 | |
| CM | 1 | 13.6 | 13.6 | 13.600 | |
| AFN | H2A1 | 1 | 1.59 | 1.59 | 1.590 | |
| H2A2 | 1 | 2.05 | 2.05 | 2.050 | |
| H31 | 1 | 2.33 | 2.33 | 2.330 | |
| H32 | 1 | 2.45 | 2.45 | 2.450 | |
| H5B | 1 | 6.06 | 6.06 | 6.060 | |
| H6A | 1 | 6.63 | 6.63 | 6.630 | |
| H8A | 1 | 6.26 | 6.26 | 6.260 | |
| H9 | 1 | 5.91 | 5.91 | 5.910 | |
| H9A | 1 | 3.93 | 3.93 | 3.930 | |
| HM1 | 1 | 3.63 | 3.63 | 3.630 | |
| HM2 | 1 | 3.63 | 3.63 | 3.630 | |
| HM3 | 1 | 3.63 | 3.63 | 3.630 | |
| AHB | HA | 1 | 5.03 | 5.03 | 5.030 | |
| HB | 1 | 5.28 | 5.28 | 5.280 | |
| HD21 | 1 | 7.4 | 7.4 | 7.400 | |
| HD22 | 1 | 7.88 | 7.88 | 7.880 | |
| HN | 1 | 8.1 | 8.1 | 8.100 | |
| CA | 1 | 53.46 | 53.46 | 53.460 | |
| CB | 1 | 73.74 | 73.74 | 73.740 | |
| N | 1 | 109.6 | 109.6 | 109.600 | |
| ND2 | 1 | 106.1 | 106.1 | 106.100 | |
| AIB | H | 83 | 7.229 | 9.120 | 8.101 | 0.454 |
| HB1 | 4 | 1.50 | 1.63 | 1.575 | 0.066 |
| HB11 | 66 | 1.185 | 1.706 | 1.462 | 0.094 |
| HB12 | 51 | 1.185 | 1.706 | 1.459 | 0.105 |
| HB13 | 51 | 1.185 | 1.706 | 1.459 | 0.105 |
| HB2 | 4 | 1.45 | 1.53 | 1.505 | 0.038 |
| HB21 | 69 | 0.578 | 1.795 | 1.487 | 0.170 |
| HB22 | 55 | 0.578 | 1.795 | 1.495 | 0.186 |
| HB23 | 55 | 0.578 | 1.795 | 1.495 | 0.186 |
| C | 22 | 173.725 | 180.8 | 177.759 | 1.919 |
| CA | 20 | 56.707 | 59.6 | 58.299 | 0.938 |
| CB1 | 38 | 23.099 | 29.9 | 26.389 | 2.087 |
| CB2 | 38 | 21.878 | 28.937 | 25.700 | 1.750 |
| N | 23 | 123.383 | 133.272 | 128.515 | 2.791 |
| QB1 | 9 | 1.106 | 1.603 | 1.402 | 0.170 |
| QB2 | 9 | 1.337 | 1.507 | 1.438 | 0.065 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| ALF | F1 | 2 | -140.69 | -137.030 | -138.860 | 2.588 |
| F2 | 2 | -130.68 | -130.660 | -130.670 | 0.014 |
| F3 | 2 | -144.000 | -127.07 | -135.535 | 11.971 |
| F4 | 2 | -140.670 | -137.99 | -139.330 | 1.895 |
| ALL | H1' | 1 | 5.231 | 5.231 | 5.231 | |
| H2' | 1 | 3.420 | 3.420 | 3.420 | |
| H3' | 1 | 4.051 | 4.051 | 4.051 | |
| H4' | 1 | 3.555 | 3.555 | 3.555 | |
| H5' | 1 | 2.783 | 2.783 | 2.783 | |
| H6'1 | 1 | 2.643 | 2.643 | 2.643 | |
| H6'2 | 1 | 2.982 | 2.982 | 2.982 | |
| ALO | H | 1 | 7.92 | 7.92 | 7.920 | |
| HA | 1 | 4.13 | 4.13 | 4.130 | |
| HB | 1 | 3.93 | 3.93 | 3.930 | |
| HG1 | 1 | 1.19 | 1.19 | 1.190 | |
| ALY | H | 19 | 7.658 | 9.451 | 8.252 | 0.415 |
| HA | 9 | 4.163 | 4.357 | 4.276 | 0.061 |
| HB1 | 3 | 1.702 | 1.753 | 1.736 | 0.029 |
| HB2 | 17 | 1.334 | 2.05 | 1.697 | 0.177 |
| HB3 | 16 | 1.478 | 2.05 | 1.754 | 0.149 |
| HCA | 12 | 3.120 | 4.663 | 3.940 | 0.472 |
| HD1 | 4 | 1.471 | 1.629 | 1.525 | 0.075 |
| HD2 | 14 | 1.220 | 1.763 | 1.458 | 0.166 |
| HD3 | 13 | 1.220 | 1.700 | 1.490 | 0.161 |
| HE1 | 4 | 3.126 | 3.163 | 3.139 | 0.017 |
| HE2 | 14 | 2.78 | 3.360 | 3.025 | 0.174 |
| HE3 | 12 | 2.804 | 3.2100 | 3.009 | 0.132 |
| HG1 | 3 | 1.377 | 1.476 | 1.410 | 0.057 |
| HG2 | 18 | 0.12 | 1.455 | 1.243 | 0.309 |
| HG3 | 17 | 0.12 | 1.409 | 1.219 | 0.306 |
| HH31 | 6 | 1.672 | 2.094 | 1.853 | 0.172 |
| HH32 | 6 | 1.672 | 2.094 | 1.853 | 0.172 |
| HH33 | 6 | 1.672 | 2.094 | 1.853 | 0.172 |
| HM1 | 1 | 2.072 | 2.072 | 2.072 | |
| HN | 1 | 8.4100 | 8.4100 | 8.410 | |
| HZ | 9 | 7.596 | 8.126 | 7.869 | 0.170 |
| HZ1 | 7 | 7.950 | 8.056 | 7.993 | 0.042 |
| HZ2 | 3 | 7.955 | 8.0240 | 7.995 | 0.036 |
| HZ3 | 3 | 7.955 | 8.0240 | 7.995 | 0.036 |
| C | 6 | 173.85 | 177.5 | 176.575 | 1.400 |
| CA | 7 | 56.0600 | 57.97 | 56.791 | 0.575 |
| CB | 8 | 30.43 | 33.19 | 32.659 | 0.909 |
| CD | 9 | 30.2400 | 31.27 | 30.537 | 0.295 |
| CE | 8 | 41.5000 | 42.0000 | 41.836 | 0.154 |
| CG | 10 | 22.13 | 25.2200 | 24.676 | 0.903 |
| CH | 1 | 176.40 | 176.40 | 176.400 | |
| CH3 | 1 | 24.70 | 24.70 | 24.700 | |
| N | 6 | 118.38 | 122.8 | 120.647 | 1.431 |
| NZ | 1 | 126.40 | 126.40 | 126.400 | |
| AMD | H | 1 | 7.43 | 7.43 | 7.430 | |
| HN2 | 1 | 7.20 | 7.20 | 7.200 | |
| N | 1 | 108.8 | 108.8 | 108.800 | |
| AMF | C1 | 2 | 174.276 | 174.756 | 174.516 | 0.339 |
| C10 | 2 | 41.468 | 41.573 | 41.521 | 0.074 |
| C101 | 2 | 98.512 | 99.494 | 99.003 | 0.694 |
| C102 | 2 | 68.746 | 69.167 | 68.957 | 0.298 |
| C103 | 2 | 57.659 | 58.041 | 57.850 | 0.270 |
| C104 | 2 | 71.368 | 71.677 | 71.523 | 0.218 |
| C105 | 2 | 75.187 | 75.534 | 75.361 | 0.245 |
| C106 | 2 | 19.938 | 21.141 | 20.540 | 0.851 |
| C11 | 2 | 71.103 | 71.992 | 71.548 | 0.629 |
| C12 | 2 | 49.568 | 49.637 | 49.603 | 0.049 |
| C13 | 2 | 99.997 | 100.649 | 100.323 | 0.461 |
| C14 | 2 | 45.348 | 45.814 | 45.581 | 0.330 |
| C15 | 2 | 68.580 | 68.961 | 68.771 | 0.269 |
| C16 | 2 | 60.953 | 61.069 | 61.011 | 0.082 |
| C17 | 2 | 68.538 | 69.021 | 68.780 | 0.342 |
| C18 | 2 | 39.864 | 40.826 | 40.345 | 0.680 |
| C19 | 2 | 79.829 | 80.536 | 80.183 | 0.500 |
| C2 | 2 | 43.165 | 43.288 | 43.227 | 0.087 |
| C3 | 2 | 70.718 | 71.596 | 71.157 | 0.621 |
| C34 | 2 | 45.193 | 45.269 | 45.231 | 0.054 |
| C35 | 2 | 82.041 | 82.72 | 82.381 | 0.480 |
| C36 | 2 | 43.036 | 43.426 | 43.231 | 0.276 |
| C37 | 2 | 71.148 | 71.58 | 71.364 | 0.305 |
| C38 | 2 | 19.298 | 19.755 | 19.527 | 0.323 |
| C39 | 2 | 14.879 | 15.473 | 15.176 | 0.420 |
| C4 | 2 | 46.072 | 46.308 | 46.190 | 0.167 |
| C40 | 2 | 20.853 | 21.186 | 21.020 | 0.235 |
| C41 | 2 | 181.817 | 181.973 | 181.895 | 0.110 |
| C5 | 2 | 73.942 | 74.52 | 74.231 | 0.409 |
| C6 | 2 | 37.293 | 37.481 | 37.387 | 0.133 |
| C7 | 2 | 32.457 | 32.776 | 32.617 | 0.226 |
| C8 | 2 | 76.522 | 76.647 | 76.585 | 0.088 |
| C9 | 2 | 77.645 | 78.193 | 77.919 | 0.387 |
| AMU | H1 | 2 | 5.47 | 5.47 | 5.470 | 0.000 |
| H11 | 2 | 1.42 | 1.42 | 1.420 | 0.000 |
| H2 | 2 | 4.13 | 4.13 | 4.130 | 0.000 |
| H3 | 2 | 3.79 | 3.79 | 3.790 | 0.000 |
| H4 | 2 | 3.65 | 3.65 | 3.650 | 0.000 |
| H5 | 2 | 3.95 | 3.95 | 3.950 | 0.000 |
| H61 | 2 | 3.86 | 3.86 | 3.860 | 0.000 |
| H62 | 2 | 3.86 | 3.86 | 3.860 | 0.000 |
| H8 | 2 | 2.02 | 2.02 | 2.020 | 0.000 |
| H9 | 2 | 4.23 | 4.23 | 4.230 | 0.000 |
| HH2 | 1 | 8.49 | 8.49 | 8.490 | |
| HN2 | 1 | 8.49 | 8.49 | 8.490 | |
| C1 | 2 | 97.4 | 97.4 | 97.400 | 0.000 |
| C10 | 2 | 178.4 | 178.6 | 178.500 | 0.141 |
| C11 | 2 | 21.5 | 21.5 | 21.500 | 0.000 |
| C2 | 2 | 56.1 | 56.1 | 56.100 | 0.000 |
| C3 | 2 | 82.7 | 82.7 | 82.700 | 0.000 |
| C4 | 2 | 70.8 | 70.8 | 70.800 | 0.000 |
| C5 | 2 | 75.8 | 75.8 | 75.800 | 0.000 |
| C6 | 2 | 63.2 | 63.2 | 63.200 | 0.000 |
| C7 | 2 | 176.9 | 177 | 176.950 | 0.071 |
| C8 | 2 | 25.0 | 25.0 | 25.000 | 0.000 |
| C9 | 2 | 80.8 | 80.8 | 80.800 | 0.000 |
| N2 | 2 | 121.8 | 121.8 | 121.800 | 0.000 |
| AOD | HA | 4 | 3.477 | 4.191 | 3.890 | 0.305 |
| HB2 | 4 | 1.227 | 1.556 | 1.423 | 0.139 |
| HB3 | 4 | 1.227 | 1.556 | 1.423 | 0.139 |
| HD2 | 2 | 0.73 | 1.132 | 0.931 | 0.284 |
| HD3 | 2 | 0.73 | 1.132 | 0.931 | 0.284 |
| HE2 | 3 | 1.168 | 1.372 | 1.300 | 0.114 |
| HE3 | 3 | 1.168 | 1.372 | 1.300 | 0.114 |
| HF2 | 3 | 2.208 | 2.328 | 2.286 | 0.067 |
| HF3 | 3 | 2.208 | 2.328 | 2.286 | 0.067 |
| HG2 | 4 | 0.814 | 1.254 | 1.052 | 0.188 |
| HG3 | 4 | 0.814 | 1.254 | 1.052 | 0.188 |
| HN | 4 | 6.938 | 7.939 | 7.536 | 0.444 |
| HY2 | 3 | 2.374 | 2.398 | 2.384 | 0.012 |
| HY3 | 3 | 2.374 | 2.398 | 2.384 | 0.012 |
| HZ1 | 3 | 0.913 | 0.918 | 0.915 | 0.003 |
| HZ2 | 3 | 0.913 | 0.918 | 0.915 | 0.003 |
| HZ3 | 3 | 0.913 | 0.918 | 0.915 | 0.003 |
| AP7 | H1 | 1 | 14.334 | 14.334 | 14.334 | |
| H1' | 5 | 5.088 | 6.115 | 5.876 | 0.442 |
| H2 | 5 | 8.213 | 8.454 | 8.324 | 0.109 |
| H2' | 3 | 4.543 | 4.568 | 4.551 | 0.014 |
| H3' | 3 | 4.312 | 4.823 | 4.650 | 0.293 |
| H4' | 3 | 4.343 | 4.442 | 4.396 | 0.050 |
| H5' | 3 | 4.131 | 4.333 | 4.217 | 0.104 |
| H5'' | 3 | 4.152 | 4.202 | 4.180 | 0.026 |
| H61 | 2 | 9.676 | 12.837 | 11.257 | 2.235 |
| H62 | 2 | 8.912 | 10.924 | 9.918 | 1.423 |
| H8 | 5 | 6.400 | 8.316 | 7.707 | 0.767 |
| HO2' | 2 | 4.688 | 4.752 | 4.720 | 0.045 |
| C1' | 3 | 84.610 | 93.905 | 87.787 | 5.300 |
| C2 | 5 | 144.455 | 146.541 | 145.308 | 0.879 |
| C2' | 3 | 71.507 | 75.131 | 72.754 | 2.059 |
| C3' | 3 | 71.392 | 73.111 | 72.483 | 0.948 |
| C4' | 3 | 81.915 | 83.222 | 82.777 | 0.746 |
| C5' | 3 | 63.627 | 64.799 | 64.332 | 0.621 |
| C8 | 3 | 138.039 | 140.777 | 139.835 | 1.556 |
| N1 | 1 | 153.289 | 153.289 | 153.289 | |
| N3 | 1 | 219.666 | 219.666 | 219.666 | |
| N6 | 3 | 89.364 | 105.892 | 94.880 | 9.537 |
| N7 | 1 | 245.925 | 245.925 | 245.925 | |
| N9 | 1 | 173.198 | 173.198 | 173.198 | |
| P | 1 | 0.484 | 0.484 | 0.484 | |
| API | H | 1 | 8.11 | 8.11 | 8.110 | |
| HA | 1 | 4.43 | 4.43 | 4.430 | |
| HB2 | 1 | 1.74 | 1.74 | 1.740 | |
| HB3 | 1 | 1.74 | 1.74 | 1.740 | |
| HD2 | 1 | 1.95 | 1.95 | 1.950 | |
| HD3 | 1 | 1.95 | 1.95 | 1.950 | |
| HE | 1 | 4.26 | 4.26 | 4.260 | |
| HG2 | 1 | 1.69 | 1.69 | 1.690 | |
| HG3 | 1 | 1.69 | 1.69 | 1.690 | |
| HH | 1 | 8.04 | 8.04 | 8.040 | |
| APR | H'1 | 1 | 6.120 | 6.120 | 6.120 | |
| H2 | 1 | 8.207 | 8.207 | 8.207 | |
| H'4 | 1 | 4.328 | 4.328 | 4.328 | |
| H51 | 1 | 4.200 | 4.200 | 4.200 | |
| H52 | 1 | 4.200 | 4.200 | 4.200 | |
| H5R1 | 1 | 4.230 | 4.230 | 4.230 | |
| H5R2 | 1 | 4.230 | 4.230 | 4.230 | |
| H61 | 1 | 8.418 | 8.418 | 8.418 | |
| H62 | 1 | 8.418 | 8.418 | 8.418 | |
| H8 | 1 | 8.753 | 8.753 | 8.753 | |
| HR'3 | 1 | 3.950 | 3.950 | 3.950 | |
| HR'4 | 1 | 3.885 | 3.885 | 3.885 | |
| AR1 | 1FOR_H1 | 1 | 7.703 | 7.703 | 7.703 | |
| 2MIM_H5 | 1 | 6.684 | 6.684 | 6.684 | |
| 2MIM_HNA | 1 | 3.871 | 3.871 | 3.871 | |
| 3MIM_H5 | 1 | 7.626 | 7.626 | 7.626 | |
| 3MIM_HNA | 1 | 4.062 | 4.062 | 4.062 | |
| 4MIM_H5 | 1 | 7.638 | 7.638 | 7.638 | |
| 4MIM_HNA | 1 | 4.062 | 4.062 | 4.062 | |
| TAI_H1 | 1 | 3.170 | 3.170 | 3.170 | |
| TAI_H11 | 1 | 3.474 | 3.474 | 3.474 | |
| TAI_H12 | 1 | 3.431 | 3.431 | 3.431 | |
| TAI_H2 | 1 | 2.982 | 2.982 | 2.982 | |
| TAI_H21 | 1 | 3.955 | 3.955 | 3.955 | |
| TAI_H22 | 1 | 3.340 | 3.340 | 3.340 | |
| ASH | H | 1 | 8.26 | 8.26 | 8.260 | |
| HA | 1 | 5.79 | 5.79 | 5.790 | |
| HB2 | 1 | 1.92 | 1.92 | 1.920 | |
| HB3 | 1 | 1.32 | 1.32 | 1.320 | |
| C | 1 | 175.0 | 175.0 | 175.000 | |
| CA | 1 | 50.4 | 50.4 | 50.400 | |
| CB | 1 | 40.3 | 40.3 | 40.300 | |
| N | 1 | 125.7 | 125.7 | 125.700 | |
| ATD | H1' | 1 | 6.083 | 6.083 | 6.083 | |
| H2' | 1 | 2.876 | 2.876 | 2.876 | |
| H2'' | 1 | 1.936 | 1.936 | 1.936 | |
| H3 | 1 | 13.535 | 13.535 | 13.535 | |
| H3' | 1 | 5.002 | 5.002 | 5.002 | |
| H4' | 1 | 4.752 | 4.752 | 4.752 | |
| H5' | 1 | 4.091 | 4.091 | 4.091 | |
| H5'' | 1 | 3.876 | 3.876 | 3.876 | |
| H6 | 1 | 7.531 | 7.531 | 7.531 | |
| H71 | 1 | 1.567 | 1.567 | 1.567 | |
| H72 | 1 | 1.567 | 1.567 | 1.567 | |
| H73 | 1 | 1.567 | 1.567 | 1.567 | |
| P | 1 | -2.14 | -2.14 | -2.140 | |
| ATP | H1' | 4 | 5.930 | 6.38 | 6.119 | 0.189 |
| H2 | 4 | 8.160 | 8.54 | 8.277 | 0.177 |
| H2' | 3 | 3.543 | 4.758 | 4.174 | 0.609 |
| H3' | 4 | 3.091 | 4.89 | 4.227 | 0.789 |
| H4' | 4 | 4.06 | 4.345 | 4.186 | 0.138 |
| H5' | 1 | 4.163 | 4.163 | 4.163 | |
| H5'1 | 2 | 3.475 | 4.155 | 3.815 | 0.481 |
| H51' | 1 | 4.72 | 4.72 | 4.720 | |
| H5'2 | 2 | 3.586 | 4.256 | 3.921 | 0.474 |
| H52' | 1 | 4.51 | 4.51 | 4.510 | |
| H8 | 4 | 7.175 | 9.17 | 8.327 | 0.834 |
| AUZ | H21 | 1 | 6.99 | 6.99 | 6.990 | |
| H22 | 1 | 7.00 | 7.00 | 7.000 | |
| H23 | 1 | 7.00 | 7.00 | 7.000 | |
| H24 | 1 | 6.99 | 6.99 | 6.990 | |
| H31 | 1 | 8.01 | 8.01 | 8.010 | |
| H32 | 1 | 7.91 | 7.91 | 7.910 | |
| H33 | 1 | 7.91 | 7.91 | 7.910 | |
| H34 | 1 | 8.01 | 8.01 | 8.010 | |
| H41 | 1 | 7.83 | 7.83 | 7.830 | |
| H42 | 1 | 7.83 | 7.83 | 7.830 | |
| H43 | 1 | 7.83 | 7.83 | 7.830 | |
| H44 | 1 | 7.83 | 7.83 | 7.830 | |
| H611 | 1 | 1.94 | 1.94 | 1.940 | |
| H612 | 1 | 1.94 | 1.94 | 1.940 | |
| H613 | 1 | 1.94 | 1.94 | 1.940 | |
| H621 | 1 | 2.20 | 2.20 | 2.200 | |
| H622 | 1 | 2.20 | 2.20 | 2.200 | |
| H623 | 1 | 2.20 | 2.20 | 2.200 | |
| H631 | 1 | 2.20 | 2.20 | 2.200 | |
| H632 | 1 | 2.20 | 2.20 | 2.200 | |
| H633 | 1 | 2.20 | 2.20 | 2.200 | |
| H641 | 1 | 1.94 | 1.94 | 1.940 | |
| H642 | 1 | 1.94 | 1.94 | 1.940 | |
| H643 | 1 | 1.94 | 1.94 | 1.940 | |
| AYA | H | 5 | 8.16 | 8.42 | 8.302 | 0.098 |
| HA | 5 | 4.19 | 4.28 | 4.234 | 0.033 |
| HB | 1 | 1.40 | 1.40 | 1.400 | |
| HB1 | 4 | 1.25 | 1.39 | 1.308 | 0.062 |
| HB2 | 4 | 1.25 | 1.39 | 1.308 | 0.062 |
| HB3 | 4 | 1.25 | 1.39 | 1.308 | 0.062 |
| HM | 1 | 2.02 | 2.02 | 2.020 | |
| HM1 | 1 | 1.95 | 1.95 | 1.950 | |
| HM2 | 1 | 1.95 | 1.95 | 1.950 | |
| HM3 | 1 | 1.95 | 1.95 | 1.950 | |
| C | 1 | 177.10 | 177.10 | 177.100 | |
| CA | 1 | 52.80 | 52.80 | 52.800 | |
| CB | 1 | 8.90 | 8.90 | 8.900 | |
| CM | 1 | 24.30 | 24.30 | 24.300 | |
| CT | 1 | 176.60 | 176.60 | 176.600 | |
| N | 1 | 129.10 | 129.10 | 129.100 | |
| AZH | HA | 1 | 3.095 | 3.095 | 3.095 | |
| HB1C | 1 | 1.663 | 1.663 | 1.663 | |
| HB2C | 1 | 1.663 | 1.663 | 1.663 | |
| HG1C | 1 | 1.807 | 1.807 | 1.807 | |
| HG2C | 1 | 1.807 | 1.807 | 1.807 | |
| HN1 | 1 | 8.161 | 8.161 | 8.161 | |
| N | 1 | 125.443 | 125.443 | 125.443 | |
| AZW | H2A | 1 | 7.46 | 7.46 | 7.460 | |
| H2B | 1 | 7.06 | 7.06 | 7.060 | |
| H3' | 1 | 4.97 | 4.97 | 4.970 | |
| H3'' | 1 | 4.64 | 4.64 | 4.640 | |
| H3A | 1 | 7.57 | 7.57 | 7.570 | |
| H3B | 1 | 7.24 | 7.24 | 7.240 | |
| H5' | 1 | 5.25 | 5.25 | 5.250 | |
| H5'' | 1 | 5.07 | 5.07 | 5.070 | |
| H5A | 1 | 7.57 | 7.57 | 7.570 | |
| H5B | 1 | 7.24 | 7.24 | 7.240 | |
| H6A | 1 | 7.46 | 7.46 | 7.460 | |
| H6B | 1 | 7.06 | 7.06 | 7.060 | |
| C2A | 1 | 126.50 | 126.50 | 126.500 | |
| C2B | 1 | 126.98 | 126.98 | 126.980 | |
| C3' | 1 | 66.19 | 66.19 | 66.190 | |
| C3A | 1 | 122.64 | 122.64 | 122.640 | |
| C3B | 1 | 121.67 | 121.67 | 121.670 | |
| C5' | 1 | 66.54 | 66.54 | 66.540 | |
| C5A | 1 | 122.64 | 122.64 | 122.640 | |
| C5B | 1 | 121.67 | 121.67 | 121.670 | |
| C6A | 1 | 126.50 | 126.50 | 126.500 | |
| C6B | 1 | 126.98 | 126.98 | 126.980 | |
| B0I | HB11 | 1 | 3.75 | 3.75 | 3.750 | |
| HB12 | 1 | 3.64 | 3.64 | 3.640 | |
| HD1 | 1 | 7.29 | 7.29 | 7.290 | |
| HD2 | 1 | 7.12 | 7.12 | 7.120 | |
| B16 | P | 2 | 1.30 | 2.01 | 1.655 | 0.502 |
| P' | 2 | 5.08 | 5.17 | 5.125 | 0.064 |
| B1P | H5 | 2 | 4.428 | 4.439 | 4.434 | 0.008 |
| H6 | 2 | 2.03 | 2.471 | 2.251 | 0.312 |
| H7 | 2 | 2.048 | 2.112 | 2.080 | 0.045 |
| H8 | 2 | 5.472 | 5.745 | 5.609 | 0.193 |
| B27 | H | 1 | 6.82 | 6.82 | 6.820 | |
| HA | 2 | 3.74 | 4.0000 | 3.870 | 0.184 |
| HB | 2 | 3.8000 | 3.92 | 3.860 | 0.085 |
| HG2 | 1 | 1.0000 | 1.0000 | 1.000 | |
| HG21 | 1 | 1.29 | 1.29 | 1.290 | |
| HG22 | 1 | 1.29 | 1.29 | 1.290 | |
| HG23 | 1 | 1.29 | 1.29 | 1.290 | |
| HX | 1 | 3.0000 | 3.0000 | 3.000 | |
| CA | 1 | 53.54 | 53.54 | 53.540 | |
| CB | 1 | 66.36 | 66.36 | 66.360 | |
| CG2 | 1 | 19.82 | 19.82 | 19.820 | |
| N | 1 | 112.70 | 112.70 | 112.700 | |
| B3A | H | 1 | 7.512 | 7.512 | 7.512 | |
| HA1 | 1 | 2.421 | 2.421 | 2.421 | |
| HA2 | 1 | 2.688 | 2.688 | 2.688 | |
| HB | 1 | 4.245 | 4.245 | 4.245 | |
| HG1 | 1 | 1.276 | 1.276 | 1.276 | |
| HG2 | 1 | 1.276 | 1.276 | 1.276 | |
| HG3 | 1 | 1.276 | 1.276 | 1.276 | |
| B3D | H | 3 | 8.144 | 8.451 | 8.294 | 0.154 |
| HA | 1 | 4.194 | 4.194 | 4.194 | |
| HA1 | 2 | 2.295 | 2.366 | 2.331 | 0.050 |
| HA2 | 2 | 2.329 | 2.447 | 2.388 | 0.083 |
| HB | 2 | 4.503 | 4.650 | 4.577 | 0.104 |
| HB1 | 1 | 2.370 | 2.370 | 2.370 | |
| HB2 | 1 | 2.590 | 2.590 | 2.590 | |
| HG2 | 3 | 2.359 | 2.485 | 2.402 | 0.072 |
| HG3 | 3 | 2.362 | 2.485 | 2.420 | 0.062 |
| B3E | H | 3 | 7.640 | 7.849 | 7.743 | 0.105 |
| HA1 | 3 | 2.331 | 2.498 | 2.442 | 0.096 |
| HA2 | 2 | 2.622 | 2.815 | 2.719 | 0.136 |
| HB | 3 | 4.166 | 4.346 | 4.234 | 0.098 |
| HD2 | 2 | 1.977 | 2.296 | 2.137 | 0.226 |
| HD3 | 3 | 2.237 | 2.381 | 2.321 | 0.075 |
| HG2 | 2 | 1.747 | 1.930 | 1.839 | 0.129 |
| HG3 | 3 | 1.890 | 2.061 | 1.956 | 0.092 |
| B3I | H1D2 | 1 | 0.973 | 0.973 | 0.973 | |
| H1E1 | 1 | 0.847 | 0.847 | 0.847 | |
| HA1 | 1 | 2.386 | 2.386 | 2.386 | |
| HA2 | 1 | 2.417 | 2.417 | 2.417 | |
| HB | 1 | 3.942 | 3.942 | 3.942 | |
| HD11 | 1 | 1.655 | 1.655 | 1.655 | |
| HD12 | 1 | 1.672 | 1.672 | 1.672 | |
| HG | 1 | 1.499 | 1.499 | 1.499 | |
| HN | 1 | 7.951 | 7.951 | 7.951 | |
| B3K | H | 19 | 6.900 | 8.735 | 7.666 | 0.408 |
| HA | 2 | 4.071 | 4.292 | 4.182 | 0.156 |
| HA1 | 16 | 2.086 | 2.539 | 2.399 | 0.119 |
| HA2 | 13 | 2.397 | 2.573 | 2.507 | 0.063 |
| HB | 17 | 3.953 | 4.222 | 4.152 | 0.078 |
| HB1 | 1 | 2.501 | 2.501 | 2.501 | |
| HB2 | 1 | 2.501 | 2.501 | 2.501 | |
| HD2 | 15 | 0.861 | 1.486 | 1.316 | 0.154 |
| HD3 | 15 | 1.282 | 1.486 | 1.394 | 0.053 |
| HE2 | 14 | 0.394 | 1.717 | 1.531 | 0.336 |
| HE3 | 8 | 1.511 | 1.686 | 1.607 | 0.072 |
| HF1 | 15 | 1.734 | 3.074 | 2.857 | 0.329 |
| HF2 | 6 | 1.808 | 3.074 | 2.733 | 0.478 |
| HG2 | 16 | 0.626 | 1.784 | 1.470 | 0.266 |
| HG3 | 16 | 1.155 | 1.784 | 1.572 | 0.138 |
| HNZ1 | 3 | 2.810 | 7.542 | 5.963 | 2.731 |
| HNZ2 | 1 | 2.810 | 2.810 | 2.810 | |
| HZ3 | 1 | 2.810 | 2.810 | 2.810 | |
| CA | 1 | 2.486 | 2.486 | 2.486 | |
| CD | 2 | 1.327 | 1.374 | 1.351 | 0.033 |
| CE | 3 | 1.569 | 1.605 | 1.587 | 0.018 |
| CF | 3 | 2.952 | 2.977 | 2.967 | 0.013 |
| CG | 1 | 1.527 | 1.527 | 1.527 | |
| B3L | H | 3 | 6.867 | 7.858 | 7.492 | 0.544 |
| H1E1 | 2 | 0.723 | 0.944 | 0.834 | 0.156 |
| H1E2 | 2 | 0.815 | 0.944 | 0.880 | 0.091 |
| H2E1 | 2 | 0.723 | 0.944 | 0.834 | 0.156 |
| H2E2 | 2 | 0.815 | 0.944 | 0.880 | 0.091 |
| H3E1 | 2 | 0.723 | 0.944 | 0.834 | 0.156 |
| H3E2 | 2 | 0.815 | 0.944 | 0.880 | 0.091 |
| HA | 3 | 4.223 | 4.383 | 4.296 | 0.081 |
| HB1 | 2 | 2.410 | 2.538 | 2.474 | 0.091 |
| HB2 | 3 | 1.171 | 2.646 | 2.125 | 0.827 |
| HB3 | 1 | 1.171 | 1.171 | 1.171 | |
| HD | 2 | 1.589 | 1.698 | 1.644 | 0.077 |
| HD11 | 1 | 0.805 | 0.805 | 0.805 | |
| HD12 | 1 | 0.805 | 0.805 | 0.805 | |
| HD13 | 1 | 0.805 | 0.805 | 0.805 | |
| HD21 | 1 | 0.805 | 0.805 | 0.805 | |
| HD22 | 1 | 0.805 | 0.805 | 0.805 | |
| HD23 | 1 | 0.805 | 0.805 | 0.805 | |
| HG | 3 | 1.267 | 1.456 | 1.379 | 0.099 |
| HGA | 2 | 1.644 | 1.660 | 1.652 | 0.011 |
| BT | 1 | 2.152 | 2.152 | 2.152 | |
| B3Q | H11 | 1 | 6.907 | 6.907 | 6.907 | |
| H12 | 1 | 7.663 | 7.663 | 7.663 | |
| H8 | 2 | 2.447 | 2.481 | 2.464 | 0.024 |
| H9 | 1 | 2.322 | 2.322 | 2.322 | |
| HA | 2 | 2.387 | 2.545 | 2.466 | 0.112 |
| HAA | 2 | 2.538 | 2.545 | 2.542 | 0.005 |
| HB | 2 | 4.242 | 4.268 | 4.255 | 0.018 |
| HG | 2 | 1.908 | 1.908 | 1.908 | 0.000 |
| HGA | 2 | 1.725 | 2.027 | 1.876 | 0.214 |
| HN | 2 | 7.496 | 8.194 | 7.845 | 0.494 |
| B3T | H1D2 | 1 | 1.022 | 1.022 | 1.022 | |
| HA | 1 | 2.475 | 2.475 | 2.475 | |
| HAA | 1 | 2.582 | 2.582 | 2.582 | |
| HB | 1 | 4.069 | 4.069 | 4.069 | |
| HG | 1 | 3.881 | 3.881 | 3.881 | |
| HN | 1 | 7.168 | 7.168 | 7.168 | |
| B3X | H | 5 | 7.573 | 8.350 | 7.888 | 0.403 |
| HA | 2 | 4.641 | 4.663 | 4.652 | 0.016 |
| HA1 | 3 | 2.301 | 2.484 | 2.406 | 0.095 |
| HA2 | 3 | 2.311 | 2.621 | 2.458 | 0.156 |
| HB | 3 | 4.571 | 4.704 | 4.621 | 0.072 |
| HB1 | 2 | 2.248 | 2.409 | 2.329 | 0.114 |
| HB2 | 2 | 2.455 | 2.670 | 2.563 | 0.152 |
| HE21 | 5 | 6.650 | 7.466 | 7.011 | 0.331 |
| HE22 | 5 | 7.604 | 7.873 | 7.727 | 0.100 |
| HG2 | 5 | 2.446 | 2.641 | 2.516 | 0.075 |
| HG3 | 5 | 2.552 | 2.792 | 2.723 | 0.098 |
| B3Y | H | 1 | 7.950 | 7.950 | 7.950 | |
| HA | 1 | 4.292 | 4.292 | 4.292 | |
| HB1 | 1 | 2.423 | 2.423 | 2.423 | |
| HB2 | 1 | 2.500 | 2.500 | 2.500 | |
| HE1 | 1 | 7.027 | 7.027 | 7.027 | |
| HE2 | 1 | 7.027 | 7.027 | 7.027 | |
| HF1 | 1 | 6.809 | 6.809 | 6.809 | |
| HF2 | 1 | 6.809 | 6.809 | 6.809 | |
| HG2 | 1 | 2.834 | 2.834 | 2.834 | |
| HG3 | 1 | 2.834 | 2.834 | 2.834 | |
| BAL | H | 4 | 7.091 | 7.901 | 7.375 | 0.367 |
| HA | 2 | 3.931 | 4.157 | 4.044 | 0.160 |
| HA1 | 2 | 2.32 | 2.431 | 2.376 | 0.078 |
| HA2 | 2 | 2.292 | 2.32 | 2.306 | 0.020 |
| HB1 | 1 | 1.046 | 1.046 | 1.046 | |
| HB2 | 4 | 1.046 | 3.481 | 2.224 | 1.343 |
| HB3 | 4 | 1.046 | 3.40 | 2.211 | 1.326 |
| BT | 2 | 2.318 | 2.341 | 2.330 | 0.016 |
| CA | 1 | 34.968 | 34.968 | 34.968 | |
| CB | 1 | 35.920 | 35.920 | 35.920 | |
| N | 1 | 116.672 | 116.672 | 116.672 | |
| BAP | H1 | 2 | 7.03 | 7.37 | 7.200 | 0.240 |
| H10 | 1 | 5.50 | 5.50 | 5.500 | |
| H101 | 1 | 5.66 | 5.66 | 5.660 | |
| H102 | 1 | 5.66 | 5.66 | 5.660 | |
| H11 | 2 | 6.30 | 6.48 | 6.390 | 0.127 |
| H12 | 2 | 6.91 | 6.98 | 6.945 | 0.049 |
| H2 | 2 | 7.00 | 7.43 | 7.215 | 0.304 |
| H3 | 2 | 7.35 | 7.44 | 7.395 | 0.064 |
| H4 | 2 | 7.53 | 7.57 | 7.550 | 0.028 |
| H5 | 2 | 7.59 | 7.82 | 7.705 | 0.163 |
| H6 | 2 | 7.68 | 8.19 | 7.935 | 0.361 |
| H7 | 1 | 5.24 | 5.24 | 5.240 | |
| H71 | 1 | 3.24 | 3.24 | 3.240 | |
| H72 | 1 | 3.08 | 3.08 | 3.080 | |
| H8 | 1 | 3.98 | 3.98 | 3.980 | |
| H81 | 1 | 1.92 | 1.92 | 1.920 | |
| H82 | 1 | 2.04 | 2.04 | 2.040 | |
| H9 | 2 | 4.18 | 4.83 | 4.505 | 0.460 |
| BB9 | HB | 24 | 6.907 | 8.743 | 8.059 | 0.414 |
| HC | 4 | 4.60 | 5.35 | 5.140 | 0.361 |
| C | 17 | 64.9 | 165.0 | 141.006 | 42.628 |
| CA | 17 | 149.0 | 160.3 | 153.588 | 4.055 |
| CB | 17 | 120.4 | 130.4 | 126.547 | 3.483 |
| BCX | H | 1 | 7.90 | 7.90 | 7.900 | |
| HA | 1 | 4.32 | 4.32 | 4.320 | |
| HB2 | 1 | 2.78 | 2.78 | 2.780 | |
| HB3 | 1 | 2.99 | 2.99 | 2.990 | |
| HG | 1 | 2.45 | 2.45 | 2.450 | |
| BE2 | H3 | 2 | 7.849 | 7.862 | 7.856 | 0.009 |
| H4 | 1 | 7.509 | 7.509 | 7.509 | |
| H5 | 1 | 7.222 | 7.222 | 7.222 | |
| H6 | 2 | 7.421 | 7.438 | 7.430 | 0.012 |
| HN21 | 2 | 10.526 | 10.578 | 10.552 | 0.037 |
| BEF | F1 | 2 | -150.21 | -150.2 | -150.205 | 0.007 |
| F2 | 2 | -151.56 | -150.6 | -151.080 | 0.679 |
| F3 | 1 | -178.70 | -178.70 | -178.700 | |
| BER | H101 | 8 | 2.371 | 2.78 | 2.653 | 0.145 |
| H102 | 8 | 2.68 | 2.852 | 2.785 | 0.069 |
| H131 | 8 | 7.025 | 7.35 | 7.234 | 0.105 |
| H161 | 8 | 7.41 | 7.703 | 7.497 | 0.093 |
| H171 | 8 | 5.70 | 6.161 | 5.844 | 0.143 |
| H172 | 8 | 5.70 | 5.935 | 5.833 | 0.086 |
| H191 | 8 | 3.63 | 4.040 | 3.780 | 0.128 |
| H192 | 7 | 3.63 | 4.040 | 3.785 | 0.138 |
| H193 | 7 | 3.63 | 4.040 | 3.785 | 0.138 |
| H201 | 8 | 3.75 | 3.911 | 3.844 | 0.060 |
| H202 | 7 | 3.75 | 3.911 | 3.842 | 0.065 |
| H203 | 7 | 3.75 | 3.911 | 3.842 | 0.065 |
| H31 | 8 | 7.439 | 7.98 | 7.828 | 0.172 |
| H51 | 8 | 6.56 | 6.82 | 6.683 | 0.102 |
| H61 | 8 | 8.93 | 9.414 | 9.091 | 0.154 |
| H71 | 8 | 4.350 | 4.65 | 4.562 | 0.105 |
| H72 | 8 | 4.50 | 4.752 | 4.606 | 0.084 |
| H91 | 8 | 5.95 | 6.21 | 6.110 | 0.111 |
| C6 | 2 | 146.765 | 146.765 | 146.765 | 0.000 |
| BEZ | H2 | 2 | 6.805 | 6.805 | 6.805 | 0.000 |
| H3 | 2 | 7.032 | 7.032 | 7.032 | 0.000 |
| H4 | 2 | 7.620 | 7.620 | 7.620 | 0.000 |
| H5 | 2 | 7.708 | 7.708 | 7.708 | 0.000 |
| H6 | 2 | 7.511 | 7.511 | 7.511 | 0.000 |
| BFC | H | 1 | 8.14 | 8.14 | 8.140 | |
| HA1 | 1 | 2.32 | 2.32 | 2.320 | |
| HA2 | 1 | 2.81 | 2.81 | 2.810 | |
| HB | 1 | 5.05 | 5.05 | 5.050 | |
| HG1 | 1 | 1.62 | 1.62 | 1.620 | |
| HG2 | 1 | 1.85 | 1.85 | 1.850 | |
| BGC | H1 | 3 | 4.466 | 4.615 | 4.535 | 0.075 |
| H2 | 3 | 3.246 | 3.469 | 3.342 | 0.115 |
| H3 | 3 | 3.416 | 3.695 | 3.562 | 0.140 |
| H4 | 3 | 3.312 | 3.866 | 3.538 | 0.291 |
| H5 | 3 | 3.351 | 3.5110 | 3.441 | 0.082 |
| H61 | 1 | 3.839 | 3.839 | 3.839 | |
| H62 | 1 | 3.635 | 3.635 | 3.635 | |
| H6C1 | 2 | 3.7550 | 3.980 | 3.868 | 0.159 |
| H6C2 | 2 | 3.785 | 3.9960 | 3.891 | 0.149 |
| C1 | 3 | 98.600 | 107.680 | 103.693 | 4.640 |
| C2 | 3 | 75.765 | 78.253 | 76.719 | 1.341 |
| C3 | 3 | 78.2000 | 79.797 | 78.845 | 0.842 |
| C4 | 3 | 72.6300 | 75.305 | 73.534 | 1.534 |
| C5 | 3 | 78.273 | 78.592 | 78.468 | 0.171 |
| C6 | 3 | 62.547 | 63.7700 | 63.258 | 0.635 |
| BGM | H1 | 19 | 10.977 | 12.098 | 11.395 | 0.257 |
| H1' | 18 | 5.782 | 6.196 | 6.014 | 0.140 |
| H2' | 18 | 2.441 | 3.970 | 3.259 | 0.416 |
| H2'' | 18 | 2.124 | 3.174 | 2.755 | 0.317 |
| H21 | 2 | 6.618 | 8.844 | 7.731 | 1.574 |
| H22 | 2 | 6.506 | 9.172 | 7.839 | 1.885 |
| H3' | 15 | 4.675 | 5.130 | 4.991 | 0.119 |
| H4' | 4 | 4.364 | 5.046 | 4.729 | 0.368 |
| H5' | 1 | 4.178 | 4.178 | 4.178 | |
| H5'' | 1 | 4.298 | 4.298 | 4.298 | |
| C1' | 1 | 88.910 | 88.910 | 88.910 | |
| C2' | 1 | 35.559 | 35.559 | 35.559 | |
| C3' | 1 | 79.475 | 79.475 | 79.475 | |
| C4' | 1 | 87.105 | 87.105 | 87.105 | |
| C5' | 1 | 65.982 | 65.982 | 65.982 | |
| BGR | H1 | 1 | 12.458 | 12.458 | 12.458 | |
| H1' | 1 | 5.984 | 5.984 | 5.984 | |
| H1BP | 1 | 0.33 | 0.33 | 0.330 | |
| H2' | 1 | 2.634 | 2.634 | 2.634 | |
| H2'' | 1 | 2.634 | 2.634 | 2.634 | |
| H2BP | 1 | 0.33 | 0.33 | 0.330 | |
| H3' | 1 | 4.720 | 4.720 | 4.720 | |
| H3BP | 1 | 0.33 | 0.33 | 0.330 | |
| H4' | 1 | 4.349 | 4.349 | 4.349 | |
| H8 | 1 | 7.677 | 7.677 | 7.677 | |
| BP | 1 | -41.43 | -41.43 | -41.430 | |
| C1' | 1 | 85.8 | 85.8 | 85.800 | |
| C8 | 1 | 137.3 | 137.3 | 137.300 | |
| P | 1 | 94.00 | 94.00 | 94.000 | |
| BHD | H | 2 | 8.82 | 9.22 | 9.020 | 0.283 |
| HA | 2 | 5.06 | 5.16 | 5.110 | 0.071 |
| HB | 1 | 4.42 | 4.42 | 4.420 | |
| HB2 | 1 | 4.78 | 4.78 | 4.780 | |
| BIL | H | 3 | 7.370 | 7.846 | 7.537 | 0.268 |
| H1D1 | 3 | 1.006 | 1.184 | 1.072 | 0.097 |
| H1D2 | 3 | 0.686 | 0.895 | 0.802 | 0.106 |
| H1E1 | 3 | 0.183 | 0.799 | 0.585 | 0.348 |
| H2D1 | 2 | 1.542 | 1.548 | 1.545 | 0.004 |
| HA | 3 | 2.212 | 2.293 | 2.249 | 0.041 |
| HAA | 3 | 2.347 | 2.482 | 2.431 | 0.074 |
| HB | 3 | 3.945 | 4.207 | 4.059 | 0.134 |
| HG | 3 | 1.415 | 1.629 | 1.518 | 0.107 |
|
|
|
|
|
|
|
|
|
|
|
|
| BLM | H13 | 1 | 4.95 | 4.95 | 4.950 | |
| H14 | 1 | 5.22 | 5.22 | 5.220 | |
| H1E | 1 | 3.54 | 3.54 | 3.540 | |
| H1X | 1 | 3.54 | 3.54 | 3.540 | |
| H2 | 1 | 3.98 | 3.98 | 3.980 | |
| H28 | 1 | 7.25 | 7.25 | 7.250 | |
| H29 | 1 | 7.85 | 7.85 | 7.850 | |
| H2E | 1 | 3.17 | 3.17 | 3.170 | |
| H2X | 1 | 3.17 | 3.17 | 3.170 | |
| H31 | 1 | 3.77 | 3.77 | 3.770 | |
| H33 | 1 | 3.68 | 3.68 | 3.680 | |
| H34 | 1 | 2.37 | 2.37 | 2.370 | |
| H37 | 1 | 4.13 | 4.13 | 4.130 | |
| H38 | 1 | 4.00 | 4.00 | 4.000 | |
| H3E | 1 | 3.09 | 3.09 | 3.090 | |
| H3X | 1 | 2.51 | 2.51 | 2.510 | |
| H44 | 1 | 8.11 | 8.11 | 8.110 | |
| H47 | 1 | 7.88 | 7.88 | 7.880 | |
| H57 | 1 | 3.96 | 3.96 | 3.960 | |
| H58 | 1 | 4.05 | 4.05 | 4.050 | |
| H59 | 1 | 3.76 | 3.76 | 3.760 | |
| H5E | 1 | 2.77 | 2.77 | 2.770 | |
| H5X | 1 | 2.61 | 2.61 | 2.610 | |
| H6 | 1 | 4.08 | 4.08 | 4.080 | |
| H60 | 1 | 3.99 | 3.99 | 3.990 | |
| H63 | 1 | 5.20 | 5.20 | 5.200 | |
| H64 | 1 | 4.96 | 4.96 | 4.960 | |
| H65 | 1 | 3.69 | 3.69 | 3.690 | |
| H67 | 1 | 3.68 | 3.68 | 3.680 | |
| H68 | 1 | 4.51 | 4.51 | 4.510 | |
| H69 | 1 | 3.87 | 3.87 | 3.870 | |
| HA1 | 1 | 7.18 | 7.18 | 7.180 | |
| HA2 | 1 | 7.91 | 7.91 | 7.910 | |
| HAA | 1 | 1.97 | 1.97 | 1.970 | |
| HAB | 1 | 1.97 | 1.97 | 1.970 | |
| HAC | 1 | 1.97 | 1.97 | 1.970 | |
| HB1 | 1 | 6.81 | 6.81 | 6.810 | |
| HB2 | 1 | 6.38 | 6.38 | 6.380 | |
| HBA | 1 | 1.04 | 1.04 | 1.040 | |
| HBB | 1 | 1.04 | 1.04 | 1.040 | |
| HBC | 1 | 1.04 | 1.04 | 1.040 | |
| HCA | 1 | 1.04 | 1.04 | 1.040 | |
| HCB | 1 | 1.04 | 1.04 | 1.040 | |
| HCC | 1 | 1.04 | 1.04 | 1.040 | |
| HD1 | 1 | 7.00 | 7.00 | 7.000 | |
| HD2 | 1 | 7.79 | 7.79 | 7.790 | |
| HDA | 1 | 1.03 | 1.03 | 1.030 | |
| HDB | 1 | 1.03 | 1.03 | 1.030 | |
| HDC | 1 | 1.03 | 1.03 | 1.030 | |
| HF1 | 1 | 6.77 | 6.77 | 6.770 | |
| HF2 | 1 | 6.77 | 6.77 | 6.770 | |
| HNH | 1 | 9.41 | 9.41 | 9.410 | |
| HNK | 1 | 8.23 | 8.23 | 8.230 | |
| HNL | 1 | 8.06 | 8.06 | 8.060 | |
| HNM | 1 | 8.35 | 8.35 | 8.350 | |
| 1H50 | 1 | 3.59 | 3.59 | 3.590 | |
| 1H51 | 1 | 2.15 | 2.15 | 2.150 | |
| 1H52 | 1 | 3.42 | 3.42 | 3.420 | |
| 1H55 | 1 | 2.86 | 2.86 | 2.860 | |
| 1H61 | 1 | 3.49 | 3.49 | 3.490 | |
| 1H66 | 1 | 3.86 | 3.86 | 3.860 | |
| 1HNQ | 1 | 6.39 | 6.39 | 6.390 | |
| 2H50 | 1 | 3.59 | 3.59 | 3.590 | |
| 2H51 | 1 | 2.15 | 2.15 | 2.150 | |
| 2H52 | 1 | 3.42 | 3.42 | 3.420 | |
| 2H55 | 1 | 2.86 | 2.86 | 2.860 | |
| 2H61 | 1 | 3.39 | 3.39 | 3.390 | |
| 2H66 | 1 | 3.70 | 3.70 | 3.700 | |
| 2HNQ | 1 | 6.09 | 6.09 | 6.090 | |
| 3H55 | 1 | 2.86 | 2.86 | 2.860 | |
| BMT | H | 2 | 3.477 | 6.781 | 5.129 | 2.336 |
| HA | 7 | 4.696 | 5.789 | 5.368 | 0.345 |
| HB | 7 | 3.593 | 3.965 | 3.814 | 0.117 |
| HD1 | 2 | 0.561 | 0.655 | 0.608 | 0.066 |
| HD11 | 5 | 0.696 | 0.820 | 0.747 | 0.048 |
| HD12 | 5 | 0.696 | 0.820 | 0.747 | 0.048 |
| HD13 | 5 | 0.696 | 0.820 | 0.747 | 0.048 |
| HD22 | 7 | 2.226 | 2.594 | 2.405 | 0.118 |
| HD23 | 7 | 1.420 | 1.904 | 1.690 | 0.149 |
| HE | 7 | 5.276 | 5.391 | 5.342 | 0.039 |
| HG1 | 4 | 1.533 | 4.858 | 2.965 | 1.656 |
| HG2 | 5 | 1.421 | 1.693 | 1.582 | 0.106 |
| HH | 2 | 1.617 | 1.632 | 1.625 | 0.011 |
| HH1 | 5 | 1.493 | 1.666 | 1.605 | 0.066 |
| HH2 | 5 | 1.493 | 1.666 | 1.605 | 0.066 |
| HH3 | 5 | 1.493 | 1.666 | 1.605 | 0.066 |
| HN1 | 5 | 3.419 | 3.565 | 3.501 | 0.055 |
| HN2 | 5 | 3.419 | 3.565 | 3.501 | 0.055 |
| HN3 | 5 | 3.419 | 3.565 | 3.501 | 0.055 |
| HZ | 7 | 5.243 | 5.486 | 5.357 | 0.073 |
| C | 6 | 169.8 | 172.64 | 170.977 | 0.927 |
| CA | 6 | 53.38 | 59.1 | 58.050 | 2.291 |
| CB | 6 | 73.91 | 76.43 | 74.887 | 0.882 |
| CD1 | 6 | 15.59 | 17.0 | 16.343 | 0.636 |
| CD2 | 6 | 34.8 | 36.71 | 35.652 | 0.625 |
| CE | 6 | 129.44 | 129.94 | 129.680 | 0.196 |
| CG1 | 1 | 36.0 | 36.0 | 36.000 | |
| CG2 | 5 | 34.69 | 37.65 | 35.868 | 1.122 |
| CH | 6 | 17.63 | 18.0 | 17.888 | 0.132 |
| CN | 4 | 33.5 | 34.3 | 33.960 | 0.379 |
| CZ | 6 | 125.65 | 126.5 | 126.270 | 0.314 |
| N | 1 | 116.68 | 116.68 | 116.680 | |
| NC | 2 | 35.45 | 115.77 | 75.610 | 56.795 |
| BO6 | H1 | 2 | 9.897 | 9.897 | 9.897 | 0.000 |
| H10 | 2 | 7.947 | 7.947 | 7.947 | 0.000 |
| H12 | 2 | 7.124 | 7.124 | 7.124 | 0.000 |
| H13 | 2 | 6.975 | 6.975 | 6.975 | 0.000 |
| H17 | 2 | 7.44 | 7.44 | 7.440 | 0.000 |
| H18 | 2 | 7.868 | 7.868 | 7.868 | 0.000 |
| H2 | 2 | 7.136 | 7.136 | 7.136 | 0.000 |
| H20 | 2 | 7.868 | 7.868 | 7.868 | 0.000 |
| H21 | 2 | 7.44 | 7.44 | 7.440 | 0.000 |
| H22 | 2 | 6.707 | 6.707 | 6.707 | 0.000 |
| H23 | 2 | 7.389 | 7.389 | 7.389 | 0.000 |
| H25 | 2 | 7.561 | 7.561 | 7.561 | 0.000 |
| H26 | 2 | 8.124 | 8.124 | 8.124 | 0.000 |
| H28 | 2 | 8.124 | 8.124 | 8.124 | 0.000 |
| H29 | 2 | 7.561 | 7.561 | 7.561 | 0.000 |
| H3 | 2 | 6.491 | 6.491 | 6.491 | 0.000 |
| H30 | 2 | 3.948 | 3.948 | 3.948 | 0.000 |
| H31 | 2 | 3.825 | 3.825 | 3.825 | 0.000 |
| H6 | 2 | 7.818 | 7.818 | 7.818 | 0.000 |
| H8 | 2 | 6.967 | 6.967 | 6.967 | 0.000 |
| H9 | 2 | 6.783 | 6.783 | 6.783 | 0.000 |
| H9L | 2 | 3.948 | 3.948 | 3.948 | 0.000 |
| H9M | 2 | 3.948 | 3.948 | 3.948 | 0.000 |
| H9N | 2 | 3.825 | 3.825 | 3.825 | 0.000 |
| H9O | 2 | 3.825 | 3.825 | 3.825 | 0.000 |
| BQ6 | H | 1 | 6.711 | 6.711 | 6.711 | |
| H04 | 2 | 7.188 | 7.223 | 7.206 | 0.025 |
| H10 | 2 | 6.837 | 6.876 | 6.857 | 0.028 |
| H11 | 1 | 2.373 | 2.373 | 2.373 | |
| H16 | 2 | 4.601 | 4.602 | 4.602 | 0.001 |
| H17 | 2 | 4.447 | 4.450 | 4.449 | 0.002 |
| H20 | 1 | 1.644 | 1.644 | 1.644 | |
| H24 | 2 | 4.134 | 4.139 | 4.137 | 0.004 |
| H25 | 2 | 3.895 | 3.899 | 3.897 | 0.003 |
| H33 | 2 | 3.091 | 3.106 | 3.099 | 0.011 |
| H44 | 2 | 2.374 | 2.379 | 2.377 | 0.004 |
| H45 | 2 | 2.556 | 2.576 | 2.566 | 0.014 |
| H51 | 2 | 3.652 | 4.400 | 4.026 | 0.529 |
| H52 | 2 | 3.652 | 4.389 | 4.021 | 0.521 |
| H7 | 1 | 6.655 | 6.655 | 6.655 | |
| Q10 | 1 | 2.396 | 2.396 | 2.396 | |
| Q20 | 1 | 1.667 | 1.667 | 1.667 | |
| BSE | H | 1 | 7.99 | 7.99 | 7.990 | |
| HA | 1 | 4.05 | 4.05 | 4.050 | |
| HB2 | 1 | 3.34 | 3.34 | 3.340 | |
| HB3 | 1 | 3.42 | 3.42 | 3.420 | |
| HD | 1 | 4.83 | 4.83 | 4.830 | |
| HG2 | 1 | 2.46 | 2.46 | 2.460 | |
| HG3 | 1 | 2.39 | 2.39 | 2.390 | |
| BTI | H102 | 1 | 2.250 | 2.250 | 2.250 | |
| H103 | 1 | 2.122 | 2.122 | 2.122 | |
| H2 | 1 | 2.556 | 2.556 | 2.556 | |
| H4 | 1 | 2.572 | 2.572 | 2.572 | |
| H5 | 1 | 2.814 | 2.814 | 2.814 | |
| H62 | 1 | 2.002 | 2.002 | 2.002 | |
| H63 | 1 | 2.321 | 2.321 | 2.321 | |
| H72 | 1 | 1.172 | 1.172 | 1.172 | |
| H73 | 1 | 1.460 | 1.460 | 1.460 | |
| H82 | 1 | 1.013 | 1.013 | 1.013 | |
| H83 | 1 | 1.166 | 1.166 | 1.166 | |
| H92 | 1 | 1.555 | 1.555 | 1.555 | |
| H93 | 1 | 1.159 | 1.159 | 1.159 | |
| HN2 | 1 | 6.093 | 6.093 | 6.093 | |
| HN3 | 1 | 6.717 | 6.717 | 6.717 | |
| BTR | H | 1 | 8.436 | 8.436 | 8.436 | |
| HA | 1 | 4.899 | 4.899 | 4.899 | |
| HB2 | 1 | 3.113 | 3.113 | 3.113 | |
| HB3 | 1 | 3.113 | 3.113 | 3.113 | |
| HD1 | 1 | 7.152 | 7.152 | 7.152 | |
| HE1 | 1 | 10.180 | 10.180 | 10.180 | |
| HE3 | 1 | 7.092 | 7.092 | 7.092 | |
| HZ2 | 1 | 7.506 | 7.506 | 7.506 | |
| CB | 1 | 30.343 | 30.343 | 30.343 | |
| CD1 | 1 | 127.937 | 127.937 | 127.937 | |
| CE3 | 1 | 122.355 | 122.355 | 122.355 | |
| CZ2 | 1 | 117.600 | 117.600 | 117.600 | |
| CZ3 | 1 | 124.711 | 124.711 | 124.711 | |
|
|
|
|
|
|
|
|
| BVK | H1 | 1 | 8.237 | 8.237 | 8.237 | |
| H11 | 1 | 3.691 | 3.691 | 3.691 | |
| H2 | 1 | 8.237 | 8.237 | 8.237 | |
| H3 | 1 | 8.237 | 8.237 | 8.237 | |
| H4 | 1 | 7.348 | 7.348 | 7.348 | |
| H5 | 1 | 7.383 | 7.383 | 7.383 | |
| H6 | 1 | 7.383 | 7.383 | 7.383 | |
| H7 | 1 | 7.348 | 7.348 | 7.348 | |
| H8 | 1 | 3.188 | 3.188 | 3.188 | |
| H9 | 1 | 2.887 | 2.887 | 2.887 | |
| C2 | 1 | 132.616 | 132.616 | 132.616 | |
| C3 | 1 | 131.901 | 131.901 | 131.901 | |
| C5 | 1 | 131.901 | 131.901 | 131.901 | |
| C6 | 1 | 132.616 | 132.616 | 132.616 | |
| CA | 1 | 44.265 | 44.265 | 44.265 | |
| BVV | H1 | 1 | 8.206 | 8.206 | 8.206 | |
| H10 | 1 | 5.859 | 5.859 | 5.859 | |
| H11 | 1 | 7.278 | 7.278 | 7.278 | |
| H12 | 1 | 8.273 | 8.273 | 8.273 | |
| H15 | 1 | 8.411 | 8.411 | 8.411 | |
| H17 | 1 | 8.203 | 8.203 | 8.203 | |
| H2 | 1 | 7.956 | 7.956 | 7.956 | |
| H9 | 1 | 5.859 | 5.859 | 5.859 | |
|
|
|
|
|
|
|
|
|
| C2E | H1' | 6 | 3.289 | 6.211 | 5.433 | 1.109 |
| H1A | 4 | 4.880 | 5.659 | 5.367 | 0.344 |
| H2' | 6 | 3.953 | 4.900 | 4.569 | 0.367 |
| H2A | 4 | 4.473 | 5.918 | 4.945 | 0.665 |
| H3' | 5 | 4.437 | 5.199 | 4.866 | 0.327 |
| H3A | 4 | 4.590 | 4.948 | 4.735 | 0.167 |
| H4' | 6 | 4.087 | 4.497 | 4.373 | 0.160 |
| H4A | 4 | 4.325 | 4.375 | 4.355 | 0.021 |
| H5'1 | 4 | 3.994 | 4.314 | 4.136 | 0.132 |
| H511 | 4 | 3.934 | 4.381 | 4.121 | 0.187 |
| H512 | 3 | 4.120 | 4.672 | 4.405 | 0.276 |
| H5'2 | 3 | 3.853 | 4.667 | 4.336 | 0.428 |
| H8 | 6 | 7.221 | 7.658 | 7.508 | 0.178 |
| H81 | 4 | 7.368 | 7.579 | 7.479 | 0.091 |
| HN1 | 4 | 11.148 | 11.970 | 11.688 | 0.369 |
| HN11 | 4 | 10.767 | 13.445 | 12.265 | 1.282 |
| HN21 | 3 | 5.537 | 6.263 | 5.884 | 0.364 |
| HN23 | 2 | 5.698 | 6.000 | 5.849 | 0.214 |
| C1' | 4 | 90.973 | 93.650 | 91.947 | 1.204 |
| C1A | 2 | 92.549 | 93.777 | 93.163 | 0.868 |
| C2' | 4 | 76.051 | 77.783 | 76.952 | 0.722 |
| C2A | 2 | 75.781 | 76.519 | 76.150 | 0.522 |
| C3' | 4 | 71.068 | 74.046 | 72.764 | 1.507 |
| C3A | 2 | 72.251 | 72.290 | 72.271 | 0.028 |
| C4' | 4 | 81.540 | 84.078 | 83.199 | 1.166 |
| C4A | 2 | 82.701 | 82.927 | 82.814 | 0.160 |
| C5' | 3 | 64.099 | 66.096 | 65.298 | 1.057 |
| C5A | 2 | 64.633 | 64.706 | 64.670 | 0.052 |
| C8 | 2 | 137.152 | 137.759 | 137.456 | 0.429 |
| N1 | 2 | 147.081 | 147.805 | 147.443 | 0.512 |
| N11 | 1 | 145.614 | 145.614 | 145.614 | |
| N2 | 1 | 69.534 | 69.534 | 69.534 | |
| N21 | 1 | 69.824 | 69.824 | 69.824 | |
| N7 | 2 | 232.095 | 234.760 | 233.428 | 1.884 |
| N71 | 2 | 228.344 | 235.292 | 231.818 | 4.913 |
| N9 | 2 | 150.704 | 150.813 | 150.759 | 0.077 |
| C5L | H1' | 8 | 5.661 | 5.767 | 5.706 | 0.041 |
| H2' | 8 | 4.180 | 4.477 | 4.342 | 0.131 |
| H3' | 6 | 4.569 | 4.634 | 4.595 | 0.031 |
| H41 | 8 | 8.403 | 8.815 | 8.660 | 0.174 |
| H42 | 8 | 6.255 | 6.665 | 6.405 | 0.177 |
| H6 | 8 | 7.553 | 7.994 | 7.739 | 0.184 |
| H7* | 8 | 1.317 | 1.917 | 1.557 | 0.250 |
| HCA* | 6 | 4.085 | 4.110 | 4.101 | 0.012 |
| HCD* | 6 | 3.433 | 3.503 | 3.470 | 0.031 |
| C90 | H17 | 1 | 7.833 | 7.833 | 7.833 | |
| H18 | 1 | 5.225 | 5.225 | 5.225 | |
| H19 | 1 | 4.101 | 4.101 | 4.101 | |
| H211 | 1 | 0.995 | 0.995 | 0.995 | |
| H212 | 1 | 0.995 | 0.995 | 0.995 | |
| H213 | 1 | 0.995 | 0.995 | 0.995 | |
| H51 | 1 | 3.771 | 3.771 | 3.771 | |
| H52 | 1 | 3.285 | 3.285 | 3.285 | |
| HA11 | 1 | 3.509 | 3.509 | 3.509 | |
| HA12 | 1 | 3.509 | 3.509 | 3.509 | |
| HA21 | 1 | 3.509 | 3.509 | 3.509 | |
| HA22 | 1 | 3.509 | 3.509 | 3.509 | |
| HB11 | 1 | 2.330 | 2.330 | 2.330 | |
| HB12 | 1 | 2.330 | 2.330 | 2.330 | |
| HB21 | 1 | 2.330 | 2.330 | 2.330 | |
| HB22 | 1 | 2.330 | 2.330 | 2.330 | |
| HC1 | 1 | 6.952 | 6.952 | 6.952 | |
| HC2 | 1 | 6.952 | 6.952 | 6.952 | |
| HD1 | 1 | 7.202 | 7.202 | 7.202 | |
| HD2 | 1 | 7.202 | 7.202 | 7.202 | |
| HE1 | 1 | 7.430 | 7.430 | 7.430 | |
| HE2 | 1 | 7.430 | 7.430 | 7.430 | |
| HF | 1 | 8.055 | 8.055 | 8.055 | |
| HF1 | 1 | 8.055 | 8.055 | 8.055 | |
| C18 | 1 | 58.630 | 58.630 | 58.630 | |
| C19 | 1 | 69.970 | 69.970 | 69.970 | |
| C21 | 1 | 20.580 | 20.580 | 20.580 | |
| CA1 | 1 | 68.760 | 68.760 | 68.760 | |
| CA2 | 1 | 68.760 | 68.760 | 68.760 | |
| CB1 | 1 | 55.180 | 55.180 | 55.180 | |
| CB2 | 1 | 55.180 | 55.180 | 55.180 | |
| N17 | 1 | 111.655 | 111.655 | 111.655 | |
| C9W | H | 2 | 6.713 | 6.752 | 6.733 | 0.028 |
| H04 | 2 | 7.433 | 7.455 | 7.444 | 0.016 |
| H10 | 2 | 6.848 | 6.876 | 6.862 | 0.020 |
| H16 | 2 | 4.438 | 4.451 | 4.445 | 0.009 |
| H17 | 2 | 4.567 | 4.588 | 4.578 | 0.015 |
| H24 | 2 | 3.912 | 4.101 | 4.007 | 0.134 |
| H25 | 2 | 3.885 | 4.135 | 4.010 | 0.177 |
| H33 | 2 | 3.016 | 3.034 | 3.025 | 0.013 |
| H44 | 2 | 4.221 | 4.242 | 4.232 | 0.015 |
| H51 | 2 | 3.833 | 3.869 | 3.851 | 0.025 |
| H52 | 2 | 4.270 | 4.292 | 4.281 | 0.016 |
| Q1 | 2 | 2.376 | 2.388 | 2.382 | 0.008 |
| Q2 | 2 | 1.637 | 1.658 | 1.648 | 0.015 |
| CA1 | H1 | 1 | 1.320 | 1.320 | 1.320 | |
| H2 | 1 | 3.950 | 3.950 | 3.950 | |
| H3 | 1 | 4.220 | 4.220 | 4.220 | |
| H4 | 1 | 3.620 | 3.620 | 3.620 | |
| H5 | 1 | 4.920 | 4.920 | 4.920 | |
| H6 | 1 | 1.220 | 1.220 | 1.220 | |
| CD | Cd | 9 | 33.517 | 648.6 | 244.302 | 300.831 |
| CD | 10 | 605 | 691 | 644.840 | 26.661 |
| CEL | H | 1 | 8.008 | 8.008 | 8.008 | |
| HA | 1 | 4.114 | 4.114 | 4.114 | |
| HB2 | 1 | 1.618 | 1.618 | 1.618 | |
| HD2 | 1 | 1.531 | 1.531 | 1.531 | |
| HD3 | 1 | 1.531 | 1.531 | 1.531 | |
| HE1 | 1 | 3.977 | 3.977 | 3.977 | |
| HE2 | 1 | 2.856 | 2.856 | 2.856 | |
| HE3 | 1 | 2.856 | 2.856 | 2.856 | |
| HG2 | 1 | 1.217 | 1.217 | 1.217 | |
| HG3 | 1 | 1.217 | 1.217 | 1.217 | |
| HZ11 | 1 | 1.732 | 1.732 | 1.732 | |
| HZ12 | 1 | 1.732 | 1.732 | 1.732 | |
| HZ13 | 1 | 1.732 | 1.732 | 1.732 | |
| CFL | H1' | 27 | 5.656 | 6.570 | 6.078 | 0.290 |
| H2' | 27 | 5.045 | 5.724 | 5.287 | 0.192 |
| H3' | 23 | 4.498 | 4.963 | 4.770 | 0.166 |
| H4' | 23 | 3.715 | 4.516 | 4.156 | 0.265 |
| H41 | 2 | 8.515 | 8.612 | 8.564 | 0.069 |
| H42 | 2 | 9.262 | 9.367 | 9.315 | 0.074 |
| H5 | 27 | 5.079 | 6.071 | 5.675 | 0.376 |
| H5'1 | 20 | 2.503 | 4.210 | 3.479 | 0.733 |
| H5'2 | 20 | 3.051 | 4.252 | 3.854 | 0.388 |
| H6 | 27 | 7.027 | 7.758 | 7.522 | 0.202 |
| HN41 | 25 | 6.566 | 8.758 | 7.774 | 0.889 |
| HN42 | 24 | 6.640 | 9.244 | 8.504 | 0.763 |
| F | 22 | -201.856 | -117.822 | -156.213 | 36.819 |
| CFV | HAA | 2 | 4.1 | 4.1 | 4.100 | 0.000 |
| HAAA | 2 | 3.905 | 3.905 | 3.905 | 0.000 |
| HAC | 2 | 7.361 | 7.361 | 7.361 | 0.000 |
| HAD | 2 | 5.63 | 5.63 | 5.630 | 0.000 |
| HAJ | 2 | 4.071 | 4.071 | 4.071 | 0.000 |
| HAL | 2 | 3.912 | 3.912 | 3.912 | 0.000 |
| HALA | 2 | 3.882 | 3.882 | 3.882 | 0.000 |
| HAQ | 2 | 3.412 | 3.412 | 3.412 | 0.000 |
| HAQA | 2 | 2.944 | 2.944 | 2.944 | 0.000 |
| HNAA | 2 | 8.315 | 8.315 | 8.315 | 0.000 |
| HNAF | 2 | 6.787 | 6.787 | 6.787 | 0.000 |
| CAA | 2 | 62.941 | 62.941 | 62.941 | 0.000 |
| CAD | 2 | 94.956 | 94.956 | 94.956 | 0.000 |
| PAM | 2 | 14.621 | 14.621 | 14.621 | 0.000 |
| CFZ | H1' | 14 | 5.353 | 6.951 | 6.151 | 0.513 |
| H2' | 14 | 4.869 | 5.701 | 5.272 | 0.246 |
| H3' | 11 | 4.272 | 4.878 | 4.601 | 0.163 |
| H4' | 10 | 4.031 | 4.522 | 4.315 | 0.147 |
| H5 | 17 | 4.881 | 6.267 | 5.609 | 0.374 |
| H5' | 9 | 3.869 | 4.231 | 4.085 | 0.104 |
| H5'A | 9 | 3.932 | 4.459 | 4.245 | 0.195 |
| H6 | 17 | 7.164 | 8.009 | 7.621 | 0.222 |
| HN3 | 1 | 15.288 | 15.288 | 15.288 | |
| HN4 | 4 | 6.946 | 9.129 | 8.553 | 1.072 |
| HN4A | 4 | 8.529 | 8.731 | 8.630 | 0.083 |
| C1' | 2 | 88.44 | 89.215 | 88.828 | 0.548 |
| C2' | 3 | 91.75 | 91.905 | 91.805 | 0.087 |
| C3' | 1 | 68.78 | 68.78 | 68.780 | |
| C4' | 1 | 81.96 | 81.96 | 81.960 | |
| C5 | 3 | 95.05 | 96.18 | 95.643 | 0.567 |
| C5' | 3 | 58.69 | 62.95 | 60.930 | 2.139 |
| C6 | 4 | 138 | 140.3 | 138.900 | 0.990 |
| F2' | 5 | -201.6 | -115.124 | -149.833 | 46.670 |
| CGU | H | 41 | 7.8770 | 9.1900 | 8.379 | 0.392 |
| HA | 44 | 3.9640 | 4.6470 | 4.271 | 0.210 |
| HB2 | 42 | 1.8890 | 2.568 | 2.314 | 0.142 |
| HB3 | 43 | 1.8870 | 2.5010 | 2.188 | 0.159 |
| HG | 43 | 3.215 | 3.8100 | 3.544 | 0.181 |
| C | 19 | 171.36 | 181.98 | 179.046 | 2.278 |
| CA | 33 | 57.222 | 60.017 | 58.075 | 0.768 |
| CB | 33 | 29.710 | 34.336 | 31.724 | 1.299 |
| CG | 33 | 53.170 | 60.027 | 55.286 | 2.469 |
| N | 30 | 117.16 | 121.34 | 119.855 | 1.073 |
| CH | H1' | 11 | 5.264 | 6.53 | 6.057 | 0.456 |
| H2' | 8 | 2.13 | 4.288 | 2.737 | 0.867 |
| H2'' | 6 | 1.52 | 2.66 | 2.407 | 0.439 |
| H3' | 11 | 3.757 | 5.14 | 4.694 | 0.344 |
| H4' | 10 | 4.02 | 4.716 | 4.311 | 0.245 |
| H41 | 11 | 8.43 | 12.119 | 10.054 | 1.382 |
| H42 | 11 | 7.92 | 11.655 | 8.983 | 1.086 |
| H5 | 11 | 5.53 | 6.36 | 6.004 | 0.210 |
| H5' | 10 | 3.774 | 4.37 | 4.119 | 0.236 |
| H5'' | 10 | 3.772 | 4.26 | 4.036 | 0.159 |
| H6 | 11 | 7.298 | 8.42 | 7.844 | 0.287 |
| HN3 | 7 | 12.56 | 15.76 | 15.169 | 1.156 |
| HO2' | 3 | 4.220 | 4.529 | 4.326 | 0.176 |
| HO3' | 1 | 12.216 | 12.216 | 12.216 | |
| C1' | 4 | 87.720 | 95.142 | 90.230 | 3.467 |
| C2 | 1 | 150.849 | 150.849 | 150.849 | |
| C2' | 3 | 74.323 | 76.081 | 75.039 | 0.923 |
| C3' | 3 | 74.505 | 76.973 | 76.134 | 1.411 |
| C4 | 1 | 160.425 | 160.425 | 160.425 | |
| C4' | 3 | 82.107 | 82.191 | 82.158 | 0.045 |
| C5 | 3 | 96.775 | 98.668 | 97.881 | 0.986 |
| C5' | 3 | 66.168 | 68.14 | 66.830 | 1.134 |
| C6 | 3 | 141.951 | 143.499 | 142.526 | 0.848 |
| N1 | 1 | 148.119 | 148.119 | 148.119 | |
| N3 | 2 | 138.365 | 142.70 | 140.533 | 3.065 |
| N4 | 4 | 111.011 | 115.80 | 113.664 | 2.057 |
| P | 6 | -4.608 | -3.56 | -3.985 | 0.411 |
| CHA | H1' | 1 | 0.944 | 0.944 | 0.944 | |
| H11 | 1 | 4.023 | 4.023 | 4.023 | |
| H2 | 1 | 8.185 | 8.185 | 8.185 | |
| H2'1 | 1 | 0.621 | 0.621 | 0.621 | |
| H2'2 | 1 | 1.475 | 1.475 | 1.475 | |
| H3'1 | 1 | 0.696 | 0.696 | 0.696 | |
| H31 | 1 | 1.280 | 1.280 | 1.280 | |
| H3'2 | 1 | 1.435 | 1.435 | 1.435 | |
| H32 | 1 | 1.163 | 1.163 | 1.163 | |
| H4'1 | 1 | 0.866 | 0.866 | 0.866 | |
| H4'2 | 1 | 1.440 | 1.440 | 1.440 | |
| H5'1 | 1 | 0.924 | 0.924 | 0.924 | |
| H5'2 | 1 | 1.495 | 1.495 | 1.495 | |
| H6'1 | 1 | 1.020 | 1.020 | 1.020 | |
| H6'2 | 1 | 1.475 | 1.475 | 1.475 | |
|
|
|
|
|
|
|
|
| CHR | H | 3 | 8.70 | 9.72 | 9.380 | 0.589 |
| H10 | 1 | 4.36 | 4.36 | 4.360 | |
| H11 | 6 | 5.49 | 5.99 | 5.747 | 0.183 |
| H12 | 1 | 7.07 | 7.07 | 7.070 | |
| H121 | 3 | 2.44 | 2.63 | 2.567 | 0.110 |
| H122 | 3 | 2.43 | 2.67 | 2.510 | 0.139 |
| H13 | 1 | 5.98 | 5.98 | 5.980 | |
| H131 | 3 | 3.37 | 3.68 | 3.577 | 0.179 |
| H132 | 3 | 3.44 | 3.68 | 3.520 | 0.139 |
| H14 | 1 | 3.58 | 3.58 | 3.580 | |
| H15 | 1 | 3.42 | 3.42 | 3.420 | |
| H16 | 1 | 3.65 | 3.65 | 3.650 | |
| H17 | 1 | 4.06 | 4.06 | 4.060 | |
| H23 | 1 | 7.40 | 7.40 | 7.400 | |
| H24 | 1 | 8.15 | 8.15 | 8.150 | |
| H27 | 1 | 7.51 | 7.51 | 7.510 | |
| H29 | 1 | 6.83 | 6.83 | 6.830 | |
| H33 | 1 | 5.40 | 5.40 | 5.400 | |
| H4 | 4 | 6.70 | 7.78 | 7.213 | 0.593 |
| H5 | 3 | 3.80 | 7.72 | 6.413 | 2.263 |
| H8 | 5 | 5.84 | 6.99 | 6.610 | 0.482 |
| HA | 2 | 2.81 | 2.81 | 2.810 | 0.000 |
| HB | 2 | 2.81 | 2.81 | 2.810 | 0.000 |
| HN21 | 2 | 2.59 | 2.61 | 2.600 | 0.014 |
| HN22 | 2 | 2.20 | 2.26 | 2.230 | 0.042 |
| HN31 | 2 | 3.51 | 3.55 | 3.530 | 0.028 |
| HN32 | 2 | 3.16 | 3.27 | 3.215 | 0.078 |
| HO5 | 2 | 6.73 | 7.05 | 6.890 | 0.226 |
| HO6 | 2 | 8.03 | 8.52 | 8.275 | 0.346 |
| 1H18 | 1 | 1.26 | 1.26 | 1.260 | |
| 1H19 | 1 | 2.70 | 2.70 | 2.700 | |
| 1H31 | 1 | 2.96 | 2.96 | 2.960 | |
| 1H32 | 1 | 2.34 | 2.34 | 2.340 | |
| 1H35 | 1 | 4.70 | 4.70 | 4.700 | |
| 2H35 | 1 | 4.99 | 4.99 | 4.990 | |
| C | 2 | 179.30 | 179.30 | 179.300 | 0.000 |
| C10 | 1 | 79.79 | 79.79 | 79.790 | |
| C11 | 3 | 57.40 | 59.40 | 58.067 | 1.155 |
| C12 | 3 | 23.10 | 24.70 | 23.633 | 0.924 |
| C13 | 4 | 36.20 | 80.51 | 47.668 | 21.907 |
| C14 | 1 | 59.60 | 59.60 | 59.600 | |
| C16 | 1 | 79.78 | 79.78 | 79.780 | |
| C19 | 1 | 33.76 | 33.76 | 33.760 | |
| C31 | 1 | 29.06 | 29.06 | 29.060 | |
| C32 | 1 | 21.77 | 21.77 | 21.770 | |
| CA | 2 | 31.40 | 31.40 | 31.400 | 0.000 |
| CB | 2 | 30.30 | 30.30 | 30.300 | 0.000 |
| N | 3 | 92.43 | 117.95 | 109.443 | 14.734 |
| CLG | H | 1 | 7.76 | 7.76 | 7.760 | |
| HA | 1 | 4.68 | 4.68 | 4.680 | |
| HB2 | 1 | 2.07 | 2.07 | 2.070 | |
| HB3 | 1 | 1.95 | 1.95 | 1.950 | |
| HD2 | 1 | 1.67 | 1.67 | 1.670 | |
| HD3 | 1 | 1.67 | 1.67 | 1.670 | |
| HE2 | 1 | 2.30 | 2.30 | 2.300 | |
| HE3 | 1 | 2.21 | 2.21 | 2.210 | |
| HG2 | 1 | 1.47 | 1.47 | 1.470 | |
| HG3 | 1 | 1.47 | 1.47 | 1.470 | |
| CLH | H | 1 | 6.78 | 6.78 | 6.780 | |
| HA | 1 | 4.32 | 4.32 | 4.320 | |
| HE2 | 1 | 1.56 | 1.56 | 1.560 | |
| HE3 | 1 | 1.56 | 1.56 | 1.560 | |
| CM0 | H1' | 1 | 5.433 | 5.433 | 5.433 | |
| H2' | 1 | 4.645 | 4.645 | 4.645 | |
| H3' | 1 | 4.662 | 4.662 | 4.662 | |
| H4' | 1 | 4.226 | 4.226 | 4.226 | |
| H5' | 1 | 4.185 | 4.185 | 4.185 | |
| H5'' | 1 | 4.035 | 4.035 | 4.035 | |
| H6 | 1 | 7.318 | 7.318 | 7.318 | |
| H7 | 1 | 4.235 | 4.235 | 4.235 | |
| H8 | 1 | 4.235 | 4.235 | 4.235 | |
| CM5 | H1 | 1 | 7.623 | 7.623 | 7.623 | |
| H7 | 1 | 5.618 | 5.618 | 5.618 | |
| H8 | 1 | 5.529 | 5.529 | 5.529 | |
| H9 | 1 | 4.610 | 4.610 | 4.610 | |
| HD1 | 1 | 6.933 | 6.933 | 6.933 | |
| HD3 | 1 | 7.166 | 7.166 | 7.166 | |
| HD4 | 1 | 7.199 | 7.199 | 7.199 | |
| HD5 | 1 | 7.526 | 7.526 | 7.526 | |
| HE1 | 1 | 6.979 | 6.979 | 6.979 | |
| HE5 | 1 | 6.573 | 6.573 | 6.573 | |
| HE6 | 1 | 6.543 | 6.543 | 6.543 | |
| HH2 | 1 | 2.859 | 2.859 | 2.859 | |
| HH3 | 1 | 3.070 | 3.070 | 3.070 | |
| HH4 | 1 | 3.572 | 3.572 | 3.572 | |
| HHM | 1 | 1.189 | 1.189 | 1.189 | |
| HM1 | 1 | 3.717 | 3.717 | 3.717 | |
| HZ2 | 1 | 7.208 | 7.208 | 7.208 | |
| CM7 | H1 | 1 | 7.77 | 7.77 | 7.770 | |
| H7 | 1 | 5.739 | 5.739 | 5.739 | |
| H8 | 1 | 5.644 | 5.644 | 5.644 | |
| H9 | 1 | 4.789 | 4.789 | 4.789 | |
| HD1 | 1 | 6.961 | 6.961 | 6.961 | |
| HD4 | 1 | 7.192 | 7.192 | 7.192 | |
| HD5 | 1 | 6.718 | 6.718 | 6.718 | |
| HE1 | 1 | 7.169 | 7.169 | 7.169 | |
| HE5 | 1 | 6.938 | 6.938 | 6.938 | |
| HE6 | 1 | 7.377 | 7.377 | 7.377 | |
| HH2 | 1 | 2.858 | 2.858 | 2.858 | |
| HH3 | 1 | 3.07 | 3.07 | 3.070 | |
| HH4 | 1 | 3.576 | 3.576 | 3.576 | |
| HHM | 1 | 1.172 | 1.172 | 1.172 | |
| HZ2 | 1 | 7.745 | 7.745 | 7.745 | |
| CMF | HD | 1 | 7.206 | 7.206 | 7.206 | |
| HE | 1 | 7.165 | 7.165 | 7.165 | |
| CMO | H1' | 1 | 5.396 | 5.396 | 5.396 | |
| H2' | 1 | 4.643 | 4.643 | 4.643 | |
| H3' | 1 | 4.675 | 4.675 | 4.675 | |
| H4' | 1 | 4.286 | 4.286 | 4.286 | |
| H5' | 1 | 4.197 | 4.197 | 4.197 | |
| H5'' | 1 | 4.398 | 4.398 | 4.398 | |
| H6 | 1 | 7.316 | 7.316 | 7.316 | |
| H7 | 1 | 4.292 | 4.292 | 4.292 | |
| CMR | H1' | 2 | 5.38 | 5.71 | 5.545 | 0.233 |
| H2' | 2 | 2.13 | 2.16 | 2.145 | 0.021 |
| H2'' | 2 | 1.74 | 2.03 | 1.885 | 0.205 |
| H3' | 2 | 4.98 | 5.06 | 5.020 | 0.057 |
| H4' | 2 | 4.19 | 4.29 | 4.240 | 0.071 |
| H5 | 2 | 5.19 | 5.76 | 5.475 | 0.403 |
| H6 | 2 | 7.09 | 7.48 | 7.285 | 0.276 |
| P | 2 | 35.48 | 35.74 | 35.610 | 0.184 |
| CPI | HA | 13 | 4.54 | 5.24 | 5.003 | 0.168 |
| HB2 | 13 | 0.62 | 1.60 | 1.162 | 0.246 |
| HB3 | 13 | 1.88 | 2.17 | 2.091 | 0.092 |
| HD2 | 13 | -0.01 | 1.44 | 0.564 | 0.455 |
| HD3 | 13 | 1.17 | 1.65 | 1.364 | 0.146 |
| HE2 | 13 | 2.41 | 3.90 | 3.557 | 0.356 |
| HE3 | 13 | 2.85 | 4.40 | 3.157 | 0.409 |
| HG2 | 13 | 1.11 | 1.47 | 1.337 | 0.119 |
| HG3 | 13 | 1.02 | 1.69 | 1.248 | 0.185 |
| CA | 8 | 51.2 | 56.0 | 52.750 | 1.387 |
| CB | 8 | 24.8 | 26.8 | 25.613 | 0.897 |
| CD | 8 | 24.2 | 24.9 | 24.413 | 0.259 |
| CE | 8 | 39.7 | 43.7 | 43.138 | 1.400 |
| CG | 8 | 19.7 | 20.6 | 20.138 | 0.311 |
| CRO | H | 1 | 8.58 | 8.58 | 8.580 | |
| HA | 1 | 3.86 | 3.86 | 3.860 | |
| HB | 1 | 3.96 | 3.96 | 3.960 | |
| HB2 | 2 | 4.43 | 7.07 | 5.750 | 1.867 |
| HB3 | 2 | 4.43 | 7.07 | 5.750 | 1.867 |
| HD1 | 1 | 7.24 | 7.24 | 7.240 | |
| HD2 | 1 | 7.24 | 7.24 | 7.240 | |
| HE1 | 1 | 7.14 | 7.14 | 7.140 | |
| HE2 | 1 | 7.14 | 7.14 | 7.140 | |
| HG21 | 1 | 1.06 | 1.06 | 1.060 | |
| HG22 | 1 | 1.06 | 1.06 | 1.060 | |
| HG23 | 1 | 1.06 | 1.06 | 1.060 | |
| CA | 1 | 63.60 | 63.60 | 63.600 | |
| CB | 3 | 43.70 | 133.20 | 82.233 | 46.027 |
| CD1 | 1 | 131.60 | 131.60 | 131.600 | |
| CD2 | 1 | 131.60 | 131.60 | 131.600 | |
| CE1 | 1 | 131.70 | 131.70 | 131.700 | |
| CE2 | 1 | 131.70 | 131.70 | 131.700 | |
| CG2 | 1 | 21.70 | 21.70 | 21.700 | |
| N | 1 | 109.20 | 109.20 | 109.200 | |
| CSD | H | 1 | 8.513 | 8.513 | 8.513 | |
| C | 1 | 174.412 | 174.412 | 174.412 | |
| CA | 1 | 55.235 | 55.235 | 55.235 | |
| CB | 1 | 64.778 | 64.778 | 64.778 | |
| N | 1 | 124.539 | 124.539 | 124.539 | |
| CSP | H | 1 | 7.897 | 7.897 | 7.897 | |
| HA | 1 | 4.709 | 4.709 | 4.709 | |
| HB2 | 1 | 3.557 | 3.557 | 3.557 | |
| HB3 | 1 | 3.283 | 3.283 | 3.283 | |
| C | 1 | 172.988 | 172.988 | 172.988 | |
| CA | 1 | 57.023 | 57.023 | 57.023 | |
| CB | 1 | 33.282 | 33.282 | 33.282 | |
| N | 1 | 115.838 | 115.838 | 115.838 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| CTG | H1' | 2 | 5.462 | 5.630 | 5.546 | 0.119 |
| H2' | 2 | 2.061 | 2.065 | 2.063 | 0.003 |
| H2'' | 2 | 2.061 | 2.281 | 2.171 | 0.156 |
| H3' | 2 | 4.530 | 4.574 | 4.552 | 0.031 |
| H4' | 2 | 4.015 | 4.042 | 4.029 | 0.019 |
| H5' | 2 | 3.785 | 4.097 | 3.941 | 0.221 |
| H5'' | 1 | 3.967 | 3.967 | 3.967 | |
| H6 | 2 | 4.577 | 4.698 | 4.638 | 0.086 |
| H6x | 1 | 4.910 | 4.910 | 4.910 | |
| H71 | 1 | 0.912 | 0.912 | 0.912 | |
| H72 | 1 | 0.912 | 0.912 | 0.912 | |
| H73 | 1 | 0.912 | 0.912 | 0.912 | |
| M7 | 1 | 0.488 | 0.488 | 0.488 | |
| M7x | 1 | 1.240 | 1.240 | 1.240 | |
| P | 1 | 1.765 | 1.765 | 1.765 | |
| CTT | H15 | 2 | 4.193 | 4.279 | 4.236 | 0.061 |
| H16 | 2 | 1.918 | 2.095 | 2.007 | 0.125 |
| H17 | 2 | 1.644 | 1.954 | 1.799 | 0.219 |
| H19 | 2 | 8.348 | 8.655 | 8.502 | 0.217 |
| H20 | 2 | 2.397 | 2.820 | 2.609 | 0.299 |
| H21 | 2 | 2.298 | 2.620 | 2.459 | 0.228 |
| CY1 | H | 3 | 7.732 | 8.757 | 8.304 | 0.523 |
| HA | 3 | 4.498 | 4.760 | 4.590 | 0.147 |
| HB2 | 1 | 3.054 | 3.054 | 3.054 | |
| HB3 | 3 | 2.880 | 3.122 | 3.017 | 0.124 |
| CY2 | H | 3 | 6.935 | 8.456 | 7.720 | 0.762 |
| HA | 3 | 4.055 | 4.932 | 4.542 | 0.446 |
| HB2 | 3 | 3.105 | 3.448 | 3.290 | 0.173 |
| HB3 | 3 | 2.257 | 3.055 | 2.749 | 0.431 |
| C | 3 | 175.820 | 177.266 | 176.420 | 0.754 |
| CA | 3 | 57.545 | 63.602 | 59.983 | 3.197 |
| CB | 3 | 30.014 | 31.243 | 30.636 | 0.615 |
| N | 3 | 116.646 | 132.535 | 122.259 | 8.912 |
| CY3 | H | 3 | 8.35 | 8.69 | 8.483 | 0.181 |
| HA | 3 | 4.46 | 4.64 | 4.543 | 0.091 |
| HB2 | 3 | 2.92 | 3.18 | 3.010 | 0.147 |
| HB3 | 3 | 2.6 | 2.93 | 2.817 | 0.188 |
| CYC | H | 2 | 9.261 | 9.261 | 9.261 | 0.000 |
| H2C | 2 | 2.66 | 2.732 | 2.696 | 0.051 |
| H3C | 2 | 2.831 | 3.526 | 3.179 | 0.491 |
| HA | 4 | 4.18 | 11.941 | 7.817 | 4.218 |
| HAB1 | 2 | 0.85 | 1.793 | 1.322 | 0.667 |
| HAB2 | 2 | 2.129 | 2.136 | 2.133 | 0.005 |
| HAC | 2 | 3.2 | 3.384 | 3.292 | 0.130 |
| HAD1 | 1 | 2.164 | 2.164 | 2.164 | |
| HAD2 | 1 | 2.822 | 2.822 | 2.822 | |
| HB | 2 | 9.966 | 11.417 | 10.692 | 1.026 |
| HB2 | 2 | 3.397 | 3.397 | 3.397 | 0.000 |
| HB3 | 2 | 2.84 | 2.84 | 2.840 | 0.000 |
| HBA1 | 1 | 2 | 2 | 2.000 | |
| HBA2 | 1 | 2.646 | 2.646 | 2.646 | |
| HBB1 | 2 | 0.321 | 0.472 | 0.397 | 0.107 |
| HBB2 | 2 | 0.321 | 0.472 | 0.397 | 0.107 |
| HBB3 | 2 | 0.321 | 0.472 | 0.397 | 0.107 |
| HBC1 | 2 | 0.984 | 1.885 | 1.435 | 0.637 |
| HBC2 | 2 | 0.984 | 1.885 | 1.435 | 0.637 |
| HBC3 | 2 | 0.984 | 1.885 | 1.435 | 0.637 |
| HBD1 | 1 | 2.146 | 2.146 | 2.146 | |
| HBD2 | 1 | 2.872 | 2.872 | 2.872 | |
| HC | 1 | 11.195 | 11.195 | 11.195 | |
| HD | 1 | 12.716 | 12.716 | 12.716 | |
| HHA | 2 | 6.444 | 7.235 | 6.840 | 0.559 |
| HHB | 2 | 4.395 | 6.251 | 5.323 | 1.312 |
| HHD | 2 | 5.563 | 5.876 | 5.720 | 0.221 |
| HMA1 | 2 | 1.281 | 1.932 | 1.607 | 0.460 |
| HMA2 | 2 | 1.281 | 1.932 | 1.607 | 0.460 |
| HMA3 | 2 | 1.281 | 1.932 | 1.607 | 0.460 |
| HMB1 | 2 | -0.101 | 1.768 | 0.834 | 1.322 |
| HMB2 | 2 | -0.101 | 1.768 | 0.834 | 1.322 |
| HMB3 | 2 | -0.101 | 1.768 | 0.834 | 1.322 |
| HMC1 | 2 | 1.248 | 1.477 | 1.363 | 0.162 |
| HMC2 | 2 | 1.248 | 1.477 | 1.363 | 0.162 |
| HMC3 | 2 | 1.248 | 1.477 | 1.363 | 0.162 |
| HMD1 | 2 | 1.72 | 2.181 | 1.951 | 0.326 |
| HMD2 | 2 | 1.72 | 2.181 | 1.951 | 0.326 |
| HMD3 | 2 | 1.72 | 2.181 | 1.951 | 0.326 |
| C | 2 | 177.356 | 177.356 | 177.356 | 0.000 |
| C1B | 1 | 148.246 | 148.246 | 148.246 | |
| C2C | 2 | 39.394 | 43.198 | 41.296 | 2.690 |
| C3C | 2 | 53.898 | 58.343 | 56.121 | 3.143 |
| C4B | 1 | 173.929 | 173.929 | 173.929 | |
| CA | 2 | 58.566 | 58.566 | 58.566 | 0.000 |
| CAB | 2 | 19.295 | 20.102 | 19.699 | 0.571 |
| CAC | 2 | 45.767 | 46.074 | 45.921 | 0.217 |
| CAD | 1 | 23.928 | 23.928 | 23.928 | |
| CB | 2 | 35.352 | 35.352 | 35.352 | 0.000 |
| CBA | 1 | 42.738 | 42.738 | 42.738 | |
| CBB | 2 | 14.29 | 15.949 | 15.120 | 1.173 |
| CBC | 2 | 13.342 | 27.259 | 20.301 | 9.841 |
| CBD | 1 | 43.89 | 43.89 | 43.890 | |
| CHA | 1 | 116.71 | 116.71 | 116.710 | |
| CHB | 2 | 97.629 | 100.065 | 98.847 | 1.723 |
| CHD | 2 | 92.293 | 96.786 | 94.540 | 3.177 |
| CMA | 2 | 10.247 | 13.197 | 11.722 | 2.086 |
| CMB | 2 | 9.417 | 14.341 | 11.879 | 3.482 |
| CMC | 2 | 15.461 | 19.587 | 17.524 | 2.918 |
| CMD | 2 | 11.271 | 11.704 | 11.488 | 0.306 |
| N | 2 | 117.937 | 117.937 | 117.937 | 0.000 |
| NA | 2 | 153.564 | 158.612 | 156.088 | 3.569 |
| NB | 2 | 131.658 | 139.037 | 135.348 | 5.218 |
| NC | 1 | 155.948 | 155.948 | 155.948 | |
| ND | 1 | 148.864 | 148.864 | 148.864 | |
| D | H3 | 1 | 9.844 | 9.844 | 9.844 | |
| N3 | 1 | 151.620 | 151.620 | 151.620 | |
| D33 | H1' | 15 | 5.339 | 6.349 | 5.732 | 0.325 |
| H2 | 12 | 6.927 | 8.960 | 7.921 | 0.876 |
| H2' | 6 | 1.922 | 2.151 | 2.061 | 0.109 |
| H2'' | 6 | 2.315 | 2.546 | 2.457 | 0.111 |
| H2'1 | 9 | 1.963 | 2.585 | 2.253 | 0.222 |
| H2'2 | 9 | 2.099 | 2.741 | 2.437 | 0.216 |
| H3' | 12 | 4.508 | 4.815 | 4.675 | 0.125 |
| H4 | 14 | 5.960 | 7.667 | 6.867 | 0.603 |
| H4' | 15 | 3.223 | 4.433 | 3.966 | 0.375 |
| H5 | 15 | 6.774 | 7.751 | 7.242 | 0.311 |
| H5' | 2 | 4.077 | 4.077 | 4.077 | 0.000 |
| H5'' | 6 | 3.959 | 4.036 | 4.006 | 0.037 |
| H5'1 | 8 | 2.837 | 4.107 | 3.539 | 0.579 |
| H5'2 | 9 | 3.353 | 4.128 | 3.733 | 0.317 |
| D3N | H10 | 1 | 6.013 | 6.013 | 6.013 | |
| H12 | 1 | 6.477 | 6.477 | 6.477 | |
| H13 | 1 | 7.121 | 7.121 | 7.121 | |
| H14 | 1 | 7.081 | 7.081 | 7.081 | |
| H15 | 1 | 6.936 | 6.936 | 6.936 | |
| H16 | 1 | 6.860 | 6.860 | 6.860 | |
| H3 | 1 | 3.930 | 3.930 | 3.930 | |
| H4 | 1 | 3.739 | 3.739 | 3.739 | |
| H5 | 1 | 4.097 | 4.097 | 4.097 | |
| H6 | 1 | 4.885 | 4.885 | 4.885 | |
| H8 | 1 | 1.654 | 1.654 | 1.654 | |
| H9 | 1 | 2.403 | 2.403 | 2.403 | |
| D4P | H | 12 | 7.864 | 9.119 | 8.685 | 0.494 |
| H2 | 12 | 6.767 | 7.221 | 7.009 | 0.199 |
| H3 | 11 | 6.474 | 6.790 | 6.631 | 0.099 |
| H5 | 11 | 6.474 | 6.790 | 6.631 | 0.099 |
| H6 | 11 | 6.767 | 7.221 | 6.993 | 0.201 |
| HA | 12 | 4.943 | 6.818 | 6.042 | 0.717 |
| HD | 1 | 6.787 | 6.787 | 6.787 | |
| C1 | 4 | 158.034 | 158.319 | 158.177 | 0.165 |
| C2 | 4 | 129.763 | 130.495 | 130.306 | 0.362 |
| C3 | 4 | 117.540 | 118.140 | 117.771 | 0.289 |
| C5 | 4 | 117.540 | 118.140 | 117.771 | 0.289 |
| C6 | 4 | 129.763 | 130.495 | 130.306 | 0.362 |
| CA | 4 | 57.085 | 58.965 | 57.861 | 0.801 |
| D5B | H1 | 1 | 8.397 | 8.397 | 8.397 | |
| H10 | 1 | 4.321 | 4.321 | 4.321 | |
| H11 | 1 | 4.675 | 4.675 | 4.675 | |
| H12 | 1 | 8.259 | 8.259 | 8.259 | |
| H2 | 1 | 7.669 | 7.669 | 7.669 | |
| H3 | 1 | 6.958 | 6.958 | 6.958 | |
| H4 | 1 | 7.468 | 7.468 | 7.468 | |
| H5 | 1 | 7.447 | 7.447 | 7.447 | |
| H6 | 1 | 8.052 | 8.052 | 8.052 | |
| H7 | 1 | 7.990 | 7.990 | 7.990 | |
| H8 | 1 | 4.072 | 4.072 | 4.072 | |
| H9 | 1 | 4.607 | 4.607 | 4.607 | |
| NH1 | 1 | 7.733 | 7.733 | 7.733 | |
| NH2 | 1 | 8.279 | 8.279 | 8.279 | |
| DA2 | HA | 2 | 3.740 | 3.743 | 3.742 | 0.002 |
| HB2 | 2 | 1.863 | 1.867 | 1.865 | 0.003 |
| HB3 | 2 | 1.863 | 1.867 | 1.865 | 0.003 |
| HD2 | 2 | 3.152 | 3.178 | 3.165 | 0.018 |
| HD3 | 2 | 3.152 | 3.178 | 3.165 | 0.018 |
| HG2 | 2 | 1.634 | 1.634 | 1.634 | 0.000 |
| HG3 | 2 | 1.634 | 1.634 | 1.634 | 0.000 |
| HQ11 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| HQ12 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| HQ13 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| HQ21 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| HQ22 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| HQ23 | 2 | 2.425 | 2.620 | 2.523 | 0.138 |
| DAB | H | 26 | 7.558 | 9.56 | 8.468 | 0.535 |
| H1 | 1 | 2.04 | 2.04 | 2.040 | |
| HA | 27 | 3.991 | 5.500 | 4.422 | 0.277 |
| HB2 | 26 | 1.249 | 2.355 | 1.958 | 0.318 |
| HB3 | 27 | 1.606 | 2.683 | 2.088 | 0.306 |
| HD1 | 5 | 3.129 | 7.97 | 6.844 | 2.083 |
| HD2 | 4 | 3.129 | 8.12 | 6.787 | 2.440 |
| HD3 | 2 | 7.97 | 8.12 | 8.045 | 0.106 |
| HG2 | 26 | 2.818 | 3.534 | 3.049 | 0.176 |
| HG3 | 27 | 1.71 | 3.319 | 3.024 | 0.297 |
| HZ | 2 | 7.81 | 7.81 | 7.810 | 0.000 |
| CA | 4 | 53.580 | 54.31 | 53.885 | 0.331 |
| CB | 4 | 31.50 | 33.700 | 32.408 | 1.061 |
| CG | 2 | 39.10 | 39.10 | 39.100 | 0.000 |
| N | 3 | 121.04 | 125 | 122.599 | 2.110 |
| DAL | H | 103 | 6.96 | 9.522 | 8.146 | 0.541 |
| H1 | 3 | 7.36 | 7.80 | 7.577 | 0.220 |
| HA | 106 | 3.806 | 5.8 | 4.409 | 0.295 |
| HB | 14 | 1.11 | 3.219 | 1.473 | 0.508 |
| HB1 | 70 | 1.120 | 3.474 | 1.734 | 0.766 |
| HB2 | 62 | 1.120 | 3.987 | 1.941 | 0.823 |
| HB3 | 44 | 1.120 | 3.474 | 1.571 | 0.593 |
| MB | 2 | 1.2395 | 1.435 | 1.337 | 0.138 |
| C | 23 | 170.139 | 179.654 | 173.960 | 2.263 |
| CA | 48 | 44.74 | 59.278 | 51.538 | 4.049 |
| CB | 50 | 1.375 | 40.509 | 21.711 | 8.524 |
| N | 28 | 112.231 | 133.617 | 121.104 | 5.747 |
| DAP | H3 | 1 | 4.41 | 4.41 | 4.410 | |
| H4 | 1 | 3.28 | 3.28 | 3.280 | |
| H5 | 1 | 3.41 | 3.41 | 3.410 | |
| HN1 | 1 | 7.98 | 7.98 | 7.980 | |
| HN2 | 1 | 7.84 | 7.84 | 7.840 | |
| DAR | H | 14 | 7.7805 | 8.840 | 8.158 | 0.315 |
| HA | 14 | 4.000 | 4.643 | 4.208 | 0.160 |
| HB2 | 13 | 1.5595 | 1.957 | 1.850 | 0.109 |
| HB3 | 14 | 1.448 | 1.957 | 1.802 | 0.128 |
| HD2 | 13 | 3.0675 | 3.257 | 3.196 | 0.051 |
| HD3 | 12 | 3.0675 | 3.257 | 3.191 | 0.060 |
| HE | 8 | 7.088 | 7.831 | 7.362 | 0.244 |
| HG2 | 14 | 1.431 | 1.792 | 1.634 | 0.114 |
| HG3 | 14 | 1.431 | 1.708 | 1.602 | 0.076 |
| CA | 5 | 56.90 | 59.449 | 58.451 | 1.037 |
| CB | 4 | 29.980 | 30.759 | 30.461 | 0.353 |
| CD | 2 | 43.31 | 43.355 | 43.333 | 0.032 |
| CG | 5 | 27.259 | 27.706 | 27.414 | 0.177 |
| N | 3 | 117.996 | 120.912 | 119.847 | 1.609 |
| NE | 1 | 116.271 | 116.271 | 116.271 | |
| DAS | H | 11 | 7.316 | 9.00 | 8.405 | 0.497 |
| HA | 11 | 4.31 | 4.748 | 4.512 | 0.133 |
| HB2 | 8 | 2.611 | 2.936 | 2.736 | 0.110 |
| HB3 | 11 | 2.61 | 3.145 | 2.815 | 0.180 |
| C | 1 | 177.94 | 177.94 | 177.940 | |
| CA | 4 | 53.6 | 58.11 | 54.933 | 2.153 |
| CB | 3 | 35.3 | 39.39 | 37.163 | 2.069 |
| N | 3 | 117.569 | 121.892 | 119.350 | 2.260 |
| DBB | H | 21 | 6.928 | 9.310 | 8.041 | 0.581 |
| HA | 22 | 3.466 | 4.9809 | 4.469 | 0.367 |
| HB | 1 | 3.5055 | 3.5055 | 3.506 | |
| HB2 | 12 | 3.015 | 4.302 | 3.637 | 0.315 |
| HB3 | 2 | 3.2700 | 3.6890 | 3.480 | 0.296 |
| HG1 | 12 | 0.9237 | 4.302 | 1.502 | 0.895 |
| HG2 | 8 | 1.240 | 4.302 | 1.901 | 1.174 |
| HG21 | 1 | 1.3022 | 1.3022 | 1.302 | |
| HG3 | 6 | 1.240 | 4.302 | 2.123 | 1.334 |
| C | 2 | 172.182 | 173.062 | 172.622 | 0.622 |
| CA | 4 | 57.111 | 61.5570 | 58.947 | 2.092 |
| CB | 4 | 42.881 | 45.6500 | 44.122 | 1.152 |
| CG | 4 | 19.990 | 36.724 | 24.979 | 7.885 |
| N | 1 | 113.630 | 113.630 | 113.630 | |
| DBP | H1 | 1 | 7.809 | 7.809 | 7.809 | |
| H10 | 1 | 7.940 | 7.940 | 7.940 | |
| H11 | 1 | 3.797 | 3.797 | 3.797 | |
| H12 | 1 | 5.101 | 5.101 | 5.101 | |
| H13 | 1 | 4.164 | 4.164 | 4.164 | |
| H14 | 1 | 6.483 | 6.483 | 6.483 | |
| H2 | 1 | 6.376 | 6.376 | 6.376 | |
| H3 | 1 | 6.767 | 6.767 | 6.767 | |
| H4 | 1 | 7.807 | 7.807 | 7.807 | |
| H5 | 1 | 8.042 | 8.042 | 8.042 | |
| H6 | 1 | 7.306 | 7.306 | 7.306 | |
| H7 | 1 | 7.345 | 7.345 | 7.345 | |
| H8 | 1 | 7.098 | 7.098 | 7.098 | |
| H9 | 1 | 7.256 | 7.256 | 7.256 | |
| DBU | H | 24 | 8.617 | 12.85 | 9.484 | 0.820 |
| H1 | 5 | 8.37 | 9.738 | 8.794 | 0.540 |
| HB | 27 | 5.838 | 7.013 | 6.383 | 0.317 |
| HB1 | 5 | 6.22 | 6.30 | 6.262 | 0.030 |
| HG | 1 | 1.685 | 1.685 | 1.685 | |
| HG1 | 21 | 1.363 | 1.851 | 1.701 | 0.122 |
| HG2 | 17 | 1.363 | 1.851 | 1.710 | 0.119 |
| HG21 | 2 | 1.6070 | 1.7927 | 1.700 | 0.131 |
| HG3 | 17 | 1.363 | 1.851 | 1.710 | 0.119 |
| C | 8 | 166.9 | 173.4 | 170.268 | 2.421 |
| CA | 8 | 130.7 | 133.375 | 131.757 | 0.839 |
| CB | 17 | 124.906 | 138.2 | 130.953 | 3.935 |
| CG | 17 | 10.993 | 18.5 | 13.987 | 2.731 |
| N | 9 | 113.834 | 136.6 | 122.224 | 6.161 |
| QG | 7 | 1.430 | 1.882 | 1.775 | 0.154 |
| DCB | H | 2 | 7.9555 | 8.4932 | 8.224 | 0.380 |
| H1 | 1 | 7.7742 | 7.7742 | 7.774 | |
| H4 | 1 | 7.4712 | 7.4712 | 7.471 | |
| H5 | 1 | 7.6722 | 7.6722 | 7.672 | |
| HA | 2 | 4.5592 | 4.7095 | 4.634 | 0.106 |
| HB1 | 1 | 3.8412 | 3.8412 | 3.841 | |
| HB2 | 2 | 3.4425 | 3.7792 | 3.611 | 0.238 |
| HB3 | 1 | 3.8025 | 3.8025 | 3.803 | |
| HG | 1 | 8.2755 | 8.2755 | 8.276 | |
| HNG | 1 | 8.6612 | 8.6612 | 8.661 | |
| HZ1 | 1 | 7.7495 | 7.7495 | 7.750 | |
| HZ2 | 1 | 7.8795 | 7.8795 | 7.880 | |
| DCL | HA | 3 | 3.967 | 4.067 | 4.019 | 0.050 |
| HB1 | 3 | 1.321 | 3.439 | 2.096 | 1.168 |
| HB2 | 3 | 1.269 | 3.477 | 2.130 | 1.181 |
| HC1 | 3 | 1.532 | 3.614 | 2.888 | 1.176 |
| HC2 | 3 | 1.221 | 3.729 | 2.833 | 1.399 |
| HD11 | 3 | 0.861 | 0.917 | 0.889 | 0.028 |
| HD12 | 3 | 0.861 | 0.917 | 0.889 | 0.028 |
| HD13 | 3 | 0.861 | 0.917 | 0.889 | 0.028 |
| HD21 | 3 | 0.931 | 0.965 | 0.950 | 0.017 |
| HD22 | 3 | 0.931 | 0.965 | 0.950 | 0.017 |
| HD23 | 3 | 0.931 | 0.965 | 0.950 | 0.017 |
| HG | 3 | 1.595 | 1.624 | 1.605 | 0.016 |
| HN1 | 3 | 7.587 | 7.639 | 7.622 | 0.030 |
| C | 3 | 67.715 | 68.706 | 68.144 | 0.509 |
| CA | 3 | 52.848 | 54.025 | 53.325 | 0.619 |
| CB | 3 | 41.425 | 42.456 | 41.923 | 0.516 |
| CD1 | 3 | 23.713 | 24.281 | 24.088 | 0.325 |
| CD2 | 3 | 25.725 | 26.495 | 26.095 | 0.386 |
| CG | 3 | 27.251 | 28.383 | 27.732 | 0.585 |
| DCY | H | 8 | 7.852 | 8.563 | 8.179 | 0.253 |
| HA | 12 | 4.036 | 5.075 | 4.550 | 0.314 |
| HB1 | 2 | 3.16 | 3.18 | 3.170 | 0.014 |
| HB2 | 11 | 2.541 | 3.73 | 3.173 | 0.376 |
| HB3 | 8 | 2.449 | 3.506 | 2.998 | 0.326 |
| C | 3 | 173.961 | 175.0 | 174.654 | 0.600 |
| CA | 5 | 55.53 | 81.8 | 66.796 | 13.719 |
| CB | 5 | 37.240 | 41.43 | 38.937 | 1.735 |
| N | 2 | 117.019 | 117.599 | 117.309 | 0.410 |
| DCZ | H1' | 22 | 5.733 | 6.14 | 5.824 | 0.125 |
| H2' | 1 | 2.04 | 2.04 | 2.040 | |
| H2'' | 1 | 2.45 | 2.45 | 2.450 | |
| H2'1 | 15 | 1.850 | 2.22973 | 2.011 | 0.143 |
| H2'2 | 15 | 2.35 | 2.63152 | 2.453 | 0.110 |
| H3 | 2 | 16.9 | 16.96 | 16.930 | 0.042 |
| H3' | 22 | 4.697 | 4.97 | 4.772 | 0.098 |
| H4' | 16 | 4.055 | 4.48 | 4.091 | 0.104 |
| H5 | 22 | 5.60 | 6.14299 | 5.913 | 0.135 |
| H5'1 | 7 | 3.697 | 3.88 | 3.738 | 0.065 |
| H5'2 | 4 | 3.707 | 3.94 | 3.776 | 0.110 |
| H6 | 22 | 7.580 | 7.8753 | 7.687 | 0.115 |
| HN41 | 2 | 10.15 | 10.2 | 10.175 | 0.035 |
| HN42 | 2 | 9.00 | 9.02 | 9.010 | 0.014 |
| C1' | 6 | 85.212 | 85.374 | 85.295 | 0.051 |
| C3' | 6 | 75.058 | 75.717 | 75.371 | 0.324 |
| C4' | 5 | 85.479 | 85.781 | 85.651 | 0.136 |
| C5 | 6 | 96.814 | 96.949 | 96.880 | 0.056 |
| C6 | 6 | 140.423 | 140.555 | 140.484 | 0.051 |
| DDA | H1 | 6 | 2.56 | 45.07 | 17.497 | 21.383 |
| H21 | 3 | 1.11 | 13.46 | 5.450 | 6.945 |
| H22 | 3 | 2.08 | 23.17 | 9.217 | 12.085 |
| H2A | 3 | 1.11 | 13.46 | 5.450 | 6.945 |
| H2E | 3 | 2.08 | 23.17 | 9.217 | 12.085 |
| H3 | 6 | 2.25 | 21.82 | 9.240 | 9.765 |
| H4 | 8 | 2.95 | 12.13 | 6.013 | 3.994 |
| H5 | 6 | 2.88 | 22.68 | 9.603 | 10.130 |
| H61 | 4 | -3.84 | 9.64 | 2.080 | 5.584 |
| H62 | 4 | -3.84 | 9.64 | 2.080 | 5.584 |
| H63 | 4 | -3.84 | 9.64 | 2.080 | 5.584 |
| HM6 | 4 | -3.84 | 9.64 | 2.080 | 5.584 |
| HO4 | 4 | 3.82 | 14.63 | 9.225 | 6.241 |
| C1 | 4 | 101.18 | 104.44 | 102.810 | 1.882 |
| C2 | 6 | 38.06 | 56.80 | 44.997 | 9.190 |
| C3 | 6 | 74.51 | 89.42 | 83.027 | 6.868 |
| C4 | 8 | 77.68 | 90.11 | 82.543 | 5.482 |
| C5 | 6 | 73.56 | 88.35 | 78.750 | 7.444 |
| C6 | 8 | 14.66 | 29.64 | 21.080 | 5.776 |
|
|
|
|
|
| DGH | H | 6 | 8.750 | 9.141 | 8.954 | 0.138 |
| HA | 6 | 6.774 | 7.455 | 7.111 | 0.343 |
| HB | 6 | 5.423 | 5.828 | 5.602 | 0.195 |
| HC | 6 | 6.774 | 7.455 | 7.111 | 0.343 |
| HD | 6 | 6.515 | 6.925 | 6.731 | 0.202 |
| HE | 1 | 9.952 | 9.952 | 9.952 | |
| HF | 6 | 6.515 | 6.925 | 6.731 | 0.202 |
| C1 | 2 | 157.962 | 158.247 | 158.105 | 0.202 |
| C2 | 2 | 129.946 | 131.149 | 130.548 | 0.851 |
| C3 | 2 | 117.817 | 118.340 | 118.079 | 0.370 |
| C5 | 2 | 117.817 | 118.340 | 118.079 | 0.370 |
| C6 | 2 | 129.946 | 131.149 | 130.548 | 0.851 |
| CA | 2 | 58.429 | 58.926 | 58.678 | 0.351 |
| DGL | H | 19 | 7.302 | 9.09 | 8.420 | 0.486 |
| HA | 21 | 3.766 | 4.511 | 4.138 | 0.202 |
| HB | 2 | 1.33 | 1.35 | 1.340 | 0.014 |
| HB1 | 2 | 1.659 | 1.970 | 1.815 | 0.220 |
| HB2 | 17 | 1.659 | 2.30 | 2.021 | 0.168 |
| HB3 | 17 | 1.732 | 2.277 | 2.026 | 0.153 |
| HG1 | 2 | 1.786 | 2.105 | 1.946 | 0.226 |
| HG2 | 16 | 1.786 | 2.632 | 2.287 | 0.223 |
| HG3 | 17 | 1.92 | 2.530 | 2.293 | 0.166 |
| C | 1 | 179.1 | 179.1 | 179.100 | |
| CA | 15 | 31.5 | 78.96 | 55.278 | 13.534 |
| CB | 13 | 5.681 | 36.18 | 25.361 | 7.598 |
| CD | 3 | 180.31 | 181.1 | 180.703 | 0.395 |
| CG | 11 | 9.307 | 57.52 | 37.299 | 14.725 |
| N | 5 | 117.123 | 122.464 | 119.331 | 2.212 |
| DGN | H | 20 | 6.910 | 9.0 | 8.062 | 0.532 |
| HA | 19 | 3.85 | 5.403 | 4.225 | 0.332 |
| HB2 | 17 | 1.901 | 2.395 | 2.132 | 0.148 |
| HB3 | 18 | 1.74 | 2.35 | 2.008 | 0.153 |
| HE21 | 13 | 6.603 | 11.370 | 7.601 | 1.175 |
| HE22 | 13 | 6.649 | 8.486 | 7.058 | 0.521 |
| HG2 | 17 | 1.938 | 2.76 | 2.329 | 0.194 |
| HG3 | 18 | 1.826 | 2.59 | 2.248 | 0.177 |
| C | 4 | 174.301 | 178.5 | 176.350 | 1.975 |
| CA | 16 | 52.4 | 57.325 | 55.557 | 1.486 |
| CB | 16 | 25.2 | 32.8 | 28.039 | 2.545 |
| CD | 1 | 181.3 | 181.3 | 181.300 | |
| CG | 16 | 31.1 | 34.5 | 32.650 | 1.182 |
| N | 9 | 115.465 | 124.0 | 121.644 | 2.562 |
| NE2 | 6 | 41.090 | 113.237 | 100.662 | 29.186 |
| DGP | H1' | 3 | 6.253 | 6.298 | 6.277 | 0.023 |
| H2' | 3 | 2.443 | 2.970 | 2.634 | 0.292 |
| H2'' | 3 | 2.765 | 2.876 | 2.812 | 0.057 |
| H3' | 3 | 4.664 | 4.725 | 4.696 | 0.031 |
| H4' | 3 | 4.205 | 4.269 | 4.226 | 0.037 |
| H5' | 2 | 3.909 | 3.948 | 3.929 | 0.028 |
| H5'' | 2 | 3.909 | 4.003 | 3.956 | 0.066 |
| H8 | 3 | 8.101 | 8.141 | 8.116 | 0.022 |
| HN1 | 2 | 11.363 | 11.896 | 11.630 | 0.377 |
| HN21 | 1 | 6.310 | 6.310 | 6.310 | |
| HN22 | 1 | 6.310 | 6.310 | 6.310 | |
| DHA | H | 27 | 5.943 | 10.476 | 8.974 | 1.059 |
| HB1 | 20 | 2.837 | 6.76 | 5.856 | 0.894 |
| HB2 | 26 | 2.553 | 6.410 | 5.374 | 0.688 |
| HB3 | 6 | 5.097 | 5.987 | 5.405 | 0.324 |
| C | 14 | 164.9 | 169.0 | 167.107 | 1.545 |
| CA | 16 | 107.652 | 138.086 | 134.137 | 7.191 |
| CB | 21 | 27.064 | 156.855 | 101.712 | 27.146 |
| N | 14 | 114.133 | 125.476 | 120.808 | 3.221 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| DHE | H | 1 | 8.2200 | 8.2200 | 8.220 | |
| HB2 | 1 | 4.7000 | 4.7000 | 4.700 | |
| HD1 | 1 | 7.150 | 7.150 | 7.150 | |
| HD2 | 1 | 7.150 | 7.150 | 7.150 | |
| HE1 | 1 | 7.3000 | 7.3000 | 7.300 | |
| HE2 | 1 | 7.3000 | 7.3000 | 7.300 | |
| HZ | 1 | 7.6000 | 7.6000 | 7.600 | |
| DHI | H | 3 | 7.874 | 8.836 | 8.207 | 0.545 |
| HA | 3 | 4.212 | 5.033 | 4.633 | 0.411 |
| HB2 | 3 | 2.797 | 3.164 | 3.016 | 0.194 |
| HB3 | 3 | 2.721 | 3.068 | 2.851 | 0.189 |
| HD2 | 3 | 6.889 | 7.225 | 7.019 | 0.180 |
| HE1 | 2 | 8.259 | 8.259 | 8.259 | 0.000 |
| N | 1 | 118.411 | 118.411 | 118.411 | |
| DHL | H | 3 | 8.272 | 8.289 | 8.283 | 0.010 |
| HA | 3 | 6.800 | 6.802 | 6.801 | 0.001 |
| HB2 | 3 | 5.485 | 5.516 | 5.497 | 0.017 |
| HB3 | 1 | 5.242 | 5.242 | 5.242 | |
| DI | H1 | 1 | 13.859 | 13.859 | 13.859 | |
| H1' | 2 | 5.659 | 6.437 | 6.048 | 0.550 |
| H2 | 1 | 7.719 | 7.719 | 7.719 | |
| H2' | 2 | 2.111 | 2.791 | 2.451 | 0.481 |
| H2'' | 2 | 2.369 | 3.180 | 2.775 | 0.573 |
| H3' | 1 | 5.103 | 5.103 | 5.103 | |
| H4' | 1 | 4.658 | 4.658 | 4.658 | |
| H8 | 2 | 7.966 | 8.246 | 8.106 | 0.198 |
| DIL | H | 1 | 8.632 | 8.632 | 8.632 | |
| HA | 1 | 4.300 | 4.300 | 4.300 | |
| HB | 1 | 1.975 | 1.975 | 1.975 | |
| HD11 | 1 | 0.878 | 0.878 | 0.878 | |
| HD12 | 1 | 0.878 | 0.878 | 0.878 | |
| HD13 | 1 | 0.878 | 0.878 | 0.878 | |
| HG12 | 1 | 1.195 | 1.195 | 1.195 | |
| CA | 1 | 60.999 | 60.999 | 60.999 | |
| DIV | H | 7 | 7.414 | 8.06 | 7.800 | 0.220 |
| HB11 | 4 | 1.19 | 2.327 | 2.010 | 0.548 |
| HB12 | 6 | 1.70 | 1.922 | 1.829 | 0.091 |
| HB13 | 3 | 2.140 | 2.281 | 2.230 | 0.078 |
| HB2 | 1 | 1.44 | 1.44 | 1.440 | |
| HB21 | 3 | 1.368 | 1.603 | 1.495 | 0.119 |
| HB22 | 4 | 1.368 | 2.23 | 1.679 | 0.380 |
| HB23 | 4 | 1.368 | 1.603 | 1.519 | 0.108 |
| HG | 1 | 0.78 | 0.78 | 0.780 | |
| HG11 | 4 | 0.63 | 0.899 | 0.783 | 0.117 |
| HG12 | 4 | 0.63 | 0.899 | 0.783 | 0.117 |
| HG13 | 4 | 0.63 | 0.899 | 0.783 | 0.117 |
| C | 5 | 174.036 | 180.5 | 178.355 | 2.682 |
| CA | 5 | 59.606 | 61.3 | 60.659 | 0.792 |
| CB1 | 7 | 25.2 | 30.221 | 27.812 | 1.784 |
| CB2 | 7 | 20.235 | 27.9 | 23.247 | 2.521 |
| CG | 1 | 8.91 | 8.91 | 8.910 | |
| CG1 | 6 | 6.938 | 62.186 | 16.723 | 22.296 |
| N | 6 | 120.786 | 126.524 | 123.951 | 2.340 |
| QB2 | 2 | 1.465 | 1.560 | 1.513 | 0.067 |
| QG1 | 2 | 0.865 | 0.900 | 0.883 | 0.025 |
| DKA | H21 | 1 | 2.303 | 2.303 | 2.303 | |
| H31 | 1 | 1.143 | 1.143 | 1.143 | |
| H41 | 1 | 1.007 | 1.007 | 1.007 | |
| H51 | 1 | 0.908 | 0.908 | 0.908 | |
| H61 | 1 | 0.841 | 0.841 | 0.841 | |
| H71 | 1 | 0.650 | 0.650 | 0.650 | |
| DLE | H | 30 | 7.350 | 9.41 | 8.325 | 0.486 |
| HA | 29 | 3.691 | 4.92 | 4.213 | 0.332 |
| HB2 | 27 | 1.27 | 1.93 | 1.716 | 0.174 |
| HB3 | 28 | 1.375 | 1.95 | 1.667 | 0.138 |
| HD1 | 1 | 0.926 | 0.926 | 0.926 | |
| HD11 | 26 | 0.638 | 1.05 | 0.874 | 0.101 |
| HD12 | 24 | 0.638 | 1.05 | 0.871 | 0.099 |
| HD13 | 22 | 0.638 | 1.05 | 0.869 | 0.102 |
| HD2 | 1 | 0.873 | 0.873 | 0.873 | |
| HD21 | 24 | 0.696 | 1.00 | 0.842 | 0.071 |
| HD22 | 22 | 0.640 | 1.00 | 0.838 | 0.083 |
| HD23 | 21 | 0.696 | 1.00 | 0.847 | 0.072 |
| HG | 28 | 1.21 | 1.96 | 1.612 | 0.196 |
| HN | 1 | 8.62 | 8.62 | 8.620 | |
| C | 3 | 172.5 | 178.6 | 174.533 | 3.522 |
| CA | 21 | 49.7 | 57.7 | 54.284 | 2.133 |
| CB | 20 | 36.9 | 43.7 | 39.386 | 1.814 |
| CD1 | 20 | 20.4 | 25.7 | 22.396 | 1.353 |
| CD2 | 19 | 20.1 | 24.92 | 22.259 | 1.465 |
| CG | 20 | 23.98 | 27.4 | 24.977 | 0.972 |
| N | 9 | 121.0 | 127.9 | 123.922 | 2.437 |
| DLY | H | 16 | 7.048 | 8.862 | 8.109 | 0.518 |
| HA | 15 | 3.715 | 4.442 | 4.165 | 0.159 |
| HB2 | 14 | 1.444 | 1.974 | 1.700 | 0.177 |
| HB3 | 14 | 1.409 | 2.005 | 1.711 | 0.210 |
| HD2 | 11 | 1.402 | 1.730 | 1.591 | 0.122 |
| HD3 | 13 | 1.335 | 1.689 | 1.541 | 0.120 |
| HE2 | 9 | 2.656 | 3.23 | 2.855 | 0.206 |
| HE3 | 11 | 2.637 | 3.23 | 2.821 | 0.179 |
| HG2 | 11 | 0.992 | 1.529 | 1.276 | 0.183 |
| HG3 | 14 | 0.992 | 1.665 | 1.311 | 0.209 |
| HN | 1 | 8.22 | 8.22 | 8.220 | |
| HZ | 1 | 8.4 | 8.4 | 8.400 | |
| HZ1 | 6 | 7.258 | 7.78 | 7.599 | 0.178 |
| HZ2 | 5 | 7.614 | 7.78 | 7.667 | 0.069 |
| HZ3 | 5 | 7.614 | 7.78 | 7.667 | 0.069 |
| C | 1 | 177.4 | 177.4 | 177.400 | |
| CA | 7 | 52.54 | 58.875 | 56.435 | 1.984 |
| CB | 6 | 31.45 | 35.2 | 32.840 | 1.264 |
| CD | 3 | 26.77 | 29.04 | 28.267 | 1.296 |
| CD1 | 1 | 31.1 | 31.1 | 31.100 | |
| CE | 3 | 38.97 | 42.4 | 41.140 | 1.887 |
| CG | 5 | 22.57 | 27.0 | 24.802 | 1.573 |
| N | 6 | 113.0 | 121.8 | 118.587 | 3.331 |
| NZ | 2 | 29.9 | 33.30 | 31.600 | 2.404 |
| DMA | H1' | 2 | 5.539 | 6.279 | 5.909 | 0.523 |
| H2 | 1 | 7.708 | 7.708 | 7.708 | |
| H2' | 1 | 4.596 | 4.596 | 4.596 | |
| H8 | 2 | 7.656 | 7.902 | 7.779 | 0.174 |
| CH3 | 2 | 3.010 | 3.279 | 3.145 | 0.190 |
| DNE | H | 23 | 6.35 | 8.60 | 7.946 | 0.667 |
| HA | 23 | 3.758 | 4.95 | 4.478 | 0.347 |
| HB2 | 23 | 1.3305 | 1.92 | 1.614 | 0.165 |
| HB3 | 8 | 1.115 | 1.6392 | 1.406 | 0.202 |
| HD2 | 21 | 0.9605 | 1.36 | 1.232 | 0.093 |
| HD3 | 6 | 0.9605 | 1.239 | 1.138 | 0.098 |
| HE1 | 22 | 0.526 | 0.91 | 0.806 | 0.109 |
| HE2 | 8 | 0.526 | 0.827 | 0.701 | 0.116 |
| HE3 | 8 | 0.526 | 0.827 | 0.701 | 0.116 |
| HG2 | 18 | 0.587 | 2.04 | 1.467 | 0.420 |
| HG3 | 7 | 0.513 | 1.5515 | 1.062 | 0.312 |
| CA | 15 | 50.700 | 52.988 | 51.949 | 0.675 |
| DNM | HA | 3 | 5.02 | 5.21 | 5.107 | 0.096 |
| HB2 | 3 | 1.61 | 1.90 | 1.793 | 0.159 |
| HC3 | 1 | 3.01 | 3.01 | 3.010 | |
| HD2 | 3 | 1.20 | 1.28 | 1.243 | 0.040 |
| HD3 | 2 | 1.14 | 1.19 | 1.165 | 0.035 |
| HE1 | 3 | 0.80 | 0.86 | 0.840 | 0.035 |
| HG2 | 3 | 1.39 | 1.84 | 1.557 | 0.247 |
| CA | 3 | 54.873 | 55.9 | 55.524 | 0.566 |
| DNP | H | 3 | 7.87 | 8.33 | 8.093 | 0.230 |
| HA | 3 | 4.34 | 4.60 | 4.463 | 0.131 |
| HB2 | 3 | 2.98 | 3.22 | 3.123 | 0.127 |
| HB3 | 3 | 3.55 | 3.60 | 3.580 | 0.026 |
| HG1 | 1 | 7.82 | 7.82 | 7.820 | |
| DNR | H1' | 29 | 5.558 | 6.610 | 6.211 | 0.228 |
| H2' | 33 | 0.78 | 2.570 | 1.749 | 0.514 |
| H2'' | 30 | 1.965 | 2.622 | 2.312 | 0.203 |
| H3' | 21 | 4.301 | 4.932 | 4.682 | 0.213 |
| H3+ | 6 | 15.014 | 15.657 | 15.460 | 0.235 |
| H4' | 9 | 3.948 | 4.170 | 4.062 | 0.070 |
| H41 | 30 | 7.28 | 9.793 | 8.663 | 0.611 |
| H42 | 30 | 7.551 | 11.344 | 8.793 | 0.875 |
| H5 | 29 | 5.538 | 6.11 | 5.894 | 0.154 |
| H5' | 6 | 3.667 | 4.266 | 4.054 | 0.261 |
| H5'' | 6 | 3.966 | 4.091 | 4.042 | 0.045 |
| H6 | 29 | 6.908 | 7.980 | 7.588 | 0.220 |
| HN3 | 19 | 14.673 | 15.865 | 15.441 | 0.288 |
| DNS | H | 1 | 7.846 | 7.846 | 7.846 | |
| H10 | 1 | 7.292 | 7.292 | 7.292 | |
| H11A | 1 | 2.447 | 2.447 | 2.447 | |
| H12 | 1 | 2.447 | 2.447 | 2.447 | |
| H13 | 1 | 2.447 | 2.447 | 2.447 | |
| H21 | 1 | 2.447 | 2.447 | 2.447 | |
| H22 | 1 | 2.447 | 2.447 | 2.447 | |
| H23 | 1 | 2.447 | 2.447 | 2.447 | |
| H4 | 1 | 8.069 | 8.069 | 8.069 | |
| H5 | 1 | 7.198 | 7.198 | 7.198 | |
| H6 | 1 | 7.644 | 7.644 | 7.644 | |
| H9 | 1 | 7.408 | 7.408 | 7.408 | |
| HA | 1 | 4.165 | 4.165 | 4.165 | |
| HB2 | 1 | 1.779 | 1.779 | 1.779 | |
| HB3 | 1 | 1.706 | 1.706 | 1.706 | |
| HD2 | 1 | 1.706 | 1.706 | 1.706 | |
| HD3 | 1 | 1.706 | 1.706 | 1.706 | |
| HE2 | 1 | 2.773 | 2.773 | 2.773 | |
| HE3 | 1 | 2.773 | 2.773 | 2.773 | |
| HG2 | 1 | 1.266 | 1.266 | 1.266 | |
| HG3 | 1 | 1.133 | 1.133 | 1.133 | |
| HZ | 1 | 6.953 | 6.953 | 6.953 | |
| CA | 1 | 56.733 | 56.733 | 56.733 | |
| DP | H1' | 1 | 5.989 | 5.989 | 5.989 | |
| H2' | 1 | 2.423 | 2.423 | 2.423 | |
| H2'' | 1 | 2.685 | 2.685 | 2.685 | |
| H3' | 1 | 4.934 | 4.934 | 4.934 | |
| H4' | 1 | 4.358 | 4.358 | 4.358 | |
| H5' | 1 | 4.151 | 4.151 | 4.151 | |
| H7 | 1 | 6.735 | 6.735 | 6.735 | |
| H8 | 1 | 7.254 | 7.254 | 7.254 | |
| C1' | 1 | 82.280 | 82.280 | 82.280 | |
| C2' | 1 | 37.551 | 37.551 | 37.551 | |
| C3' | 1 | 76.252 | 76.252 | 76.252 | |
| C4' | 1 | 84.569 | 84.569 | 84.569 | |
| C7 | 1 | 107.730 | 107.730 | 107.730 | |
| C8 | 1 | 115.446 | 115.446 | 115.446 | |
| P | 1 | -1.302 | -1.302 | -1.302 | |
| DPH | H | 1 | 8.8 | 8.8 | 8.800 | |
| C | 1 | 170.5 | 170.5 | 170.500 | |
| CA | 1 | 64.7 | 64.7 | 64.700 | |
| CB | 1 | 38.6 | 38.6 | 38.600 | |
| CD | 1 | 132.0 | 132.0 | 132.000 | |
| CE | 1 | 132.0 | 132.0 | 132.000 | |
| CG | 1 | 139.1 | 139.1 | 139.100 | |
| CN | 1 | 34.1 | 34.1 | 34.100 | |
| CZ | 1 | 132.0 | 132.0 | 132.000 | |
| N | 1 | 40.7 | 40.7 | 40.700 | |
| DPN | H | 22 | 7.284 | 9.190 | 8.190 | 0.422 |
| HA | 24 | 4.120 | 5.635 | 4.689 | 0.371 |
| HB2 | 23 | 2.389 | 3.546 | 3.021 | 0.250 |
| HB3 | 22 | 2.36 | 3.546 | 2.948 | 0.256 |
| HD1 | 14 | 6.778 | 7.298 | 7.124 | 0.184 |
| HD2 | 13 | 6.778 | 7.286 | 7.123 | 0.169 |
| HE1 | 12 | 6.978 | 7.409 | 7.263 | 0.127 |
| HE2 | 12 | 6.978 | 7.409 | 7.276 | 0.110 |
| HZ | 6 | 7.189 | 7.385 | 7.291 | 0.070 |
| C | 4 | 166.893 | 170.660 | 167.838 | 1.881 |
| CA | 9 | 52.388 | 57.466 | 54.378 | 1.841 |
| CB | 10 | 36.593 | 41.516 | 38.513 | 1.635 |
| CD1 | 4 | 129.959 | 132.226 | 130.542 | 1.123 |
| CD2 | 4 | 129.959 | 132.226 | 130.542 | 1.123 |
| CE1 | 4 | 129.030 | 131.919 | 129.761 | 1.439 |
| CE2 | 4 | 129.030 | 131.919 | 129.761 | 1.439 |
| CG | 4 | 134.941 | 136.278 | 135.289 | 0.660 |
| CZ | 4 | 127.909 | 130.929 | 128.671 | 1.505 |
| N | 4 | 120.196 | 130.670 | 125.103 | 4.299 |
| DPP | H | 5 | 8.125 | 8.221 | 8.167 | 0.040 |
| HA | 5 | 4.565 | 4.755 | 4.658 | 0.086 |
| HB2 | 5 | 3.895 | 4.048 | 3.972 | 0.066 |
| HB3 | 5 | 3.220 | 3.346 | 3.292 | 0.056 |
| HG1 | 5 | 7.548 | 8.057 | 7.758 | 0.261 |
| CB | 1 | 43.075 | 43.075 | 43.075 | |
| N | 1 | 113.831 | 113.831 | 113.831 | |
| NG | 1 | 115.858 | 115.858 | 115.858 | |
| DPR | H | 1 | 7.194 | 7.194 | 7.194 | |
| HA | 84 | 3.659 | 4.82 | 4.473 | 0.212 |
| HB2 | 79 | 0.999 | 2.404 | 2.037 | 0.299 |
| HB3 | 79 | 1.563 | 2.57 | 2.071 | 0.229 |
| HD2 | 79 | 2.68 | 4.152 | 3.670 | 0.225 |
| HD3 | 83 | 2.470 | 4.00 | 3.622 | 0.244 |
| HG2 | 77 | 0.925 | 2.36 | 1.970 | 0.213 |
| HG3 | 79 | 0.903 | 2.197 | 1.922 | 0.223 |
| C | 10 | 170.9 | 174.9 | 172.590 | 1.445 |
| CA | 37 | 55.8 | 67.398 | 60.342 | 3.047 |
| CB | 38 | 27.5 | 34.187 | 30.751 | 1.848 |
| CD | 36 | 46.8 | 53.464 | 49.021 | 1.789 |
| CG | 34 | 22.2 | 37.43 | 26.010 | 2.654 |
|
|
|
|
|
|
|
|
| DSE | H | 2 | 3.08 | 3.08 | 3.080 | 0.000 |
| HA | 2 | 4.91 | 4.92 | 4.915 | 0.007 |
| HB2 | 2 | 3.95 | 3.96 | 3.955 | 0.007 |
| HB3 | 2 | 4.03 | 4.03 | 4.030 | 0.000 |
| DSG | H | 10 | 7.684 | 8.520 | 8.171 | 0.251 |
| HA | 9 | 4.1890 | 5.172 | 4.625 | 0.286 |
| HB2 | 10 | 2.50 | 3.6869 | 2.821 | 0.385 |
| HB3 | 9 | 2.52 | 3.6121 | 2.841 | 0.342 |
| HD21 | 10 | 6.7576 | 7.787 | 7.185 | 0.343 |
| HD22 | 10 | 6.75 | 7.596 | 7.105 | 0.299 |
| C | 1 | 177.664 | 177.664 | 177.664 | |
| CA | 6 | 50.4 | 67.093 | 55.906 | 6.008 |
| CB | 6 | 36.7 | 63.4600 | 42.981 | 10.138 |
| N | 5 | 111.903 | 123.100 | 118.017 | 4.359 |
| ND2 | 6 | 109.1520 | 114.247 | 112.151 | 2.314 |
| DSN | H | 27 | 7.299 | 9.96 | 8.082 | 0.556 |
| HA | 28 | 3.956 | 4.96 | 4.449 | 0.231 |
| HB2 | 29 | 2.17 | 4.88 | 3.913 | 0.446 |
| HB3 | 27 | 2.43 | 4.35 | 3.839 | 0.354 |
| HG | 2 | 1.454 | 4.87 | 3.162 | 2.415 |
| C | 4 | 174.9 | 178.135 | 176.029 | 1.520 |
| CA | 14 | 51.7 | 72.672 | 58.774 | 4.688 |
| CB | 16 | 31.2 | 66.4 | 60.341 | 7.981 |
| N | 5 | 109.923 | 118.97 | 115.597 | 3.367 |
| DTC | H | 1 | 8.7 | 8.7 | 8.700 | |
| C | 1 | 173.3 | 173.3 | 173.300 | |
| CA | 1 | 58.8 | 58.8 | 58.800 | |
| CB | 1 | 72.6 | 72.6 | 72.600 | |
| CG2 | 1 | 18.7 | 18.7 | 18.700 | |
| N | 1 | 110.8 | 110.8 | 110.800 | |
| DTH | H | 15 | 7.23 | 9.101 | 8.129 | 0.622 |
| HA | 13 | 4.250 | 5.137 | 4.684 | 0.247 |
| HB | 17 | 3.888 | 5.567 | 4.428 | 0.573 |
| HG1 | 1 | 5.138 | 5.138 | 5.138 | |
| HG21 | 13 | 0.895 | 1.197 | 1.040 | 0.111 |
| HG22 | 13 | 0.895 | 1.418 | 1.091 | 0.161 |
| HG23 | 10 | 0.895 | 1.193 | 1.029 | 0.115 |
| C | 4 | 172.171 | 177.783 | 174.836 | 2.738 |
| CA | 7 | 58.113 | 72.429 | 62.950 | 6.480 |
| CB | 8 | 70.907 | 76.889 | 72.869 | 2.144 |
| CG2 | 8 | 17.751 | 21.552 | 19.247 | 1.492 |
| N | 4 | 110.675 | 123.631 | 118.608 | 5.555 |
| DTR | H | 24 | 7.708 | 8.85 | 8.349 | 0.317 |
| HA | 30 | 4.194 | 5.360 | 4.562 | 0.298 |
| HB2 | 30 | 2.659 | 3.37 | 2.980 | 0.187 |
| HB3 | 24 | 2.663 | 3.660 | 3.082 | 0.298 |
| HD1 | 29 | 6.850 | 7.423 | 7.077 | 0.163 |
| HE1 | 29 | 9.316 | 10.918 | 10.345 | 0.395 |
| HE3 | 27 | 6.702 | 7.800 | 7.466 | 0.203 |
| HH2 | 25 | 6.920 | 7.44 | 7.113 | 0.138 |
| HN | 6 | 8.240 | 8.369 | 8.302 | 0.044 |
| HZ2 | 26 | 7.15 | 7.690 | 7.370 | 0.129 |
| HZ3 | 25 | 6.897 | 7.48 | 7.055 | 0.147 |
| CA | 5 | 49.841 | 58.34 | 55.571 | 3.337 |
| CB | 6 | 21.452 | 30.550 | 27.084 | 3.971 |
| CD1 | 6 | 119.8 | 127.900 | 124.997 | 3.815 |
| CE3 | 6 | 113.8 | 121.610 | 118.728 | 3.668 |
| CH2 | 6 | 117.3 | 124.760 | 122.310 | 3.705 |
| CZ2 | 6 | 107.3 | 121.91 | 113.504 | 5.426 |
| CZ3 | 6 | 114.69 | 122.09 | 118.412 | 3.881 |
| N | 2 | 115.290 | 123.691 | 119.491 | 5.940 |
| NE1 | 1 | 129.402 | 129.402 | 129.402 | |
| DTT | H2 | 1 | 3.73 | 3.73 | 3.730 | |
| H3 | 1 | 3.73 | 3.73 | 3.730 | |
| DTY | H | 5 | 8.204 | 8.56 | 8.404 | 0.150 |
| HA | 4 | 4.0683 | 4.656 | 4.311 | 0.250 |
| HB2 | 5 | 2.68 | 3.164 | 2.864 | 0.210 |
| HB3 | 5 | 2.376 | 2.95 | 2.714 | 0.238 |
| HD1 | 4 | 6.616 | 7.0153 | 6.908 | 0.195 |
| HD2 | 2 | 7.01 | 7.06 | 7.035 | 0.035 |
| HE1 | 4 | 6.481 | 6.6605 | 6.605 | 0.084 |
| HE2 | 2 | 6.64 | 6.66 | 6.650 | 0.014 |
| HH | 2 | 9.18 | 9.19 | 9.185 | 0.007 |
| CA | 3 | 55.5 | 76.082 | 63.678 | 10.923 |
| CB | 3 | 35.4 | 45.007 | 39.579 | 4.924 |
| CD1 | 1 | 129.5 | 129.5 | 129.500 | |
| CD2 | 1 | 129.5 | 129.5 | 129.500 | |
| CE1 | 1 | 114.9 | 114.9 | 114.900 | |
| CE2 | 1 | 114.9 | 114.9 | 114.900 | |
| N | 2 | 119.7305 | 129.274 | 124.502 | 6.748 |
| DU | H1' | 20 | 5.11 | 6.35 | 5.875 | 0.368 |
| H2' | 20 | 1.49 | 2.45 | 2.111 | 0.285 |
| H2'' | 20 | 1.75 | 2.80 | 2.420 | 0.312 |
| H3 | 8 | 11.22 | 14.38 | 13.036 | 1.441 |
| H3' | 20 | 4.488 | 4.91 | 4.789 | 0.134 |
| H4' | 20 | 3.28 | 4.51 | 4.150 | 0.270 |
| H5 | 20 | 1.98 | 5.73 | 4.314 | 1.611 |
| H5' | 10 | 3.722 | 4.24 | 4.072 | 0.200 |
| H5'' | 9 | 3.72 | 4.28 | 4.083 | 0.224 |
| H6 | 20 | 3.26 | 7.95 | 7.188 | 1.358 |
| P | 26 | -3.247 | 0.513 | -0.352 | 0.832 |
| DUR | H1' | 1 | 6.13 | 6.13 | 6.130 | |
| H2' | 1 | 2.11 | 2.11 | 2.110 | |
| H2'' | 1 | 2.39 | 2.39 | 2.390 | |
| H3' | 1 | 4.66 | 4.66 | 4.660 | |
| H4' | 1 | 4.22 | 4.22 | 4.220 | |
| H5 | 1 | 5.81 | 5.81 | 5.810 | |
| H5' | 1 | 4.05 | 4.05 | 4.050 | |
| H5'' | 1 | 3.97 | 3.97 | 3.970 | |
| H6 | 1 | 7.80 | 7.80 | 7.800 | |
| DVA | H | 30 | 6.71 | 8.76 | 7.881 | 0.572 |
| H1 | 7 | 6.69 | 8.76 | 7.830 | 0.706 |
| HA | 37 | 3.44 | 4.89 | 4.154 | 0.394 |
| HB | 37 | 1.778 | 2.32 | 2.086 | 0.146 |
| HG1 | 2 | 0.955 | 0.983 | 0.969 | 0.020 |
| HG11 | 33 | 0.420 | 1.07 | 0.892 | 0.112 |
| HG12 | 10 | 0.706 | 1.07 | 0.946 | 0.099 |
| HG13 | 9 | 0.706 | 1.07 | 0.940 | 0.103 |
| HG2 | 2 | 0.918 | 0.961 | 0.940 | 0.030 |
| HG21 | 32 | 0.712 | 1.06 | 0.876 | 0.084 |
| HG22 | 10 | 0.773 | 0.98 | 0.867 | 0.061 |
| HG23 | 10 | 0.773 | 0.98 | 0.867 | 0.061 |
| HG31 | 1 | 0.865 | 0.865 | 0.865 | |
| HG32 | 1 | 0.865 | 0.865 | 0.865 | |
| HG33 | 1 | 0.865 | 0.865 | 0.865 | |
| C | 16 | 168.1 | 176.7 | 172.094 | 2.548 |
| CA | 26 | 54.2 | 64.9 | 58.962 | 3.716 |
| CB | 26 | 28.5 | 31.6 | 30.173 | 1.052 |
| CG1 | 26 | 17.5 | 20.8 | 19.373 | 0.833 |
| CG2 | 26 | 17.4 | 19.9 | 19.000 | 0.527 |
| N | 23 | 112.3 | 126.923 | 117.635 | 3.675 |
| DX | H1' | 2 | 6.24 | 6.33 | 6.285 | 0.064 |
| H2 | 2 | 5.83 | 5.83 | 5.830 | 0.000 |
| H2' | 2 | 3.82 | 3.92 | 3.870 | 0.071 |
| H3' | 2 | 4.86 | 4.87 | 4.865 | 0.007 |
| H4' | 1 | 4.65 | 4.65 | 4.650 | |
| H8 | 2 | 7.93 | 7.94 | 7.935 | 0.007 |
| DXB | H10 | 4 | 6.61 | 15.25 | 10.930 | 4.988 |
| H2 | 2 | -59.28 | 4.59 | -27.345 | 45.163 |
| H21 | 2 | -59.28 | 4.59 | -27.345 | 45.163 |
| H22 | 2 | -59.28 | 4.59 | -27.345 | 45.163 |
| H3 | 4 | -19.06 | 2.77 | -8.145 | 12.604 |
| H4A | 4 | -8.82 | 2.77 | -3.025 | 6.691 |
| H4E | 4 | -1.41 | 2.57 | 0.580 | 2.298 |
| H5 | 4 | 6.91 | 32.16 | 19.535 | 14.578 |
| HM1 | 2 | -5.60 | 3.41 | -1.095 | 6.371 |
| HM11 | 2 | -5.60 | 3.41 | -1.095 | 6.371 |
| HM12 | 2 | -5.60 | 3.41 | -1.095 | 6.371 |
| HM13 | 2 | -5.60 | 3.41 | -1.095 | 6.371 |
| HM5 | 2 | -3.16 | 1.33 | -0.915 | 3.175 |
| HM51 | 2 | -3.16 | 1.33 | -0.915 | 3.175 |
| HM52 | 2 | -3.16 | 1.33 | -0.915 | 3.175 |
| HM53 | 2 | -3.16 | 1.33 | -0.915 | 3.175 |
| HM7 | 2 | 2.60 | 26.93 | 14.765 | 17.204 |
| HM71 | 2 | 2.60 | 26.93 | 14.765 | 17.204 |
| HM72 | 2 | 2.60 | 26.93 | 14.765 | 17.204 |
| HM73 | 2 | 2.60 | 26.93 | 14.765 | 17.204 |
| HS1 | 4 | -11.45 | 4.96 | -3.245 | 9.474 |
| HS3 | 4 | -3.21 | 4.19 | 0.490 | 4.272 |
| HS4 | 4 | -1.69 | 4.27 | 1.290 | 3.441 |
| C10 | 2 | 114.94 | 114.94 | 114.940 | 0.000 |
| C1S | 4 | 85.15 | 118.15 | 101.650 | 19.053 |
| C2 | 2 | 80.82 | 80.82 | 80.820 | 0.000 |
| C3S | 4 | 74.50 | 82.35 | 78.425 | 4.532 |
| C4 | 2 | 30.63 | 30.63 | 30.630 | 0.000 |
| C4S | 4 | 65.69 | 71.43 | 68.560 | 3.314 |
| C5 | 2 | 102.55 | 102.55 | 102.550 | 0.000 |
| C5S | 4 | 16.72 | 21.53 | 19.125 | 2.777 |
| CC7 | 4 | 13.02 | 36.67 | 24.845 | 13.654 |
| CME | 4 | 51.55 | 61.48 | 56.515 | 5.733 |
| DZ | H1' | 1 | 4.435 | 4.435 | 4.435 | |
| H2' | 1 | 1.888 | 1.888 | 1.888 | |
| H2'' | 1 | 2.252 | 2.252 | 2.252 | |
| H3' | 1 | 4.630 | 4.630 | 4.630 | |
| H4 | 1 | 7.738 | 7.738 | 7.738 | |
| H4' | 1 | 4.145 | 4.145 | 4.145 | |
| C1' | 1 | 72.198 | 72.198 | 72.198 | |
| C2' | 1 | 38.890 | 38.890 | 38.890 | |
| C3' | 1 | 75.332 | 75.332 | 75.332 | |
| C4' | 1 | 83.033 | 83.033 | 83.033 | |
| C6 | 1 | 132.415 | 132.415 | 132.415 | |
| P | 1 | -1.201 | -1.201 | -1.201 | |
|
|
|
| E9M | H1 | 1 | 2.914 | 2.914 | 2.914 | |
| HA | 2 | 4.181 | 5.198 | 4.690 | 0.719 |
| HB2 | 2 | 3.174 | 3.748 | 3.461 | 0.406 |
| HB3 | 2 | 3.070 | 3.132 | 3.101 | 0.044 |
| HD1 | 2 | 7.119 | 7.337 | 7.228 | 0.154 |
| HE1 | 2 | 10.179 | 10.248 | 10.214 | 0.049 |
| HE3 | 2 | 7.428 | 7.603 | 7.516 | 0.124 |
| HZ2 | 2 | 7.443 | 7.570 | 7.507 | 0.090 |
| HZ3 | 1 | 7.192 | 7.192 | 7.192 | |
| 2HN | 1 | 2.914 | 2.914 | 2.914 | |
| 3HN | 1 | 2.914 | 2.914 | 2.914 | |
| CA | 1 | 62.985 | 62.985 | 62.985 | |
| CB | 1 | 27.140 | 27.140 | 27.140 | |
| N | 1 | 2.866 | 2.866 | 2.866 | |
| E9V | HA | 1 | 5.438 | 5.438 | 5.438 | |
| HB2 | 1 | 3.283 | 3.283 | 3.283 | |
| HB3 | 1 | 3.201 | 3.201 | 3.201 | |
| HD2 | 1 | 7.131 | 7.131 | 7.131 | |
| HE1 | 1 | 8.196 | 8.196 | 8.196 | |
| CA | 1 | 56.719 | 56.719 | 56.719 | |
| CB | 1 | 26.724 | 26.724 | 26.724 | |
| N | 1 | 3.098 | 3.098 | 3.098 | |
| EAB | HA2 | 3 | 3.718 | 4.405 | 4.141 | 0.370 |
| HA3 | 3 | 3.790 | 4.430 | 4.188 | 0.348 |
| HD2 | 3 | 6.455 | 7.393 | 6.951 | 0.471 |
| HE | 3 | 5.492 | 7.631 | 6.494 | 1.076 |
| HG1 | 3 | 5.807 | 7.819 | 6.887 | 1.014 |
| HG2 | 3 | 6.327 | 7.474 | 6.959 | 0.582 |
| HJ1 | 3 | 5.980 | 7.768 | 6.827 | 0.898 |
| HJ2 | 2 | 6.031 | 6.673 | 6.352 | 0.454 |
| HK2 | 3 | 6.887 | 7.657 | 7.208 | 0.400 |
| HL | 3 | 6.973 | 7.360 | 7.109 | 0.218 |
| HM2 | 3 | 3.075 | 3.829 | 3.496 | 0.385 |
| HM3 | 3 | 3.584 | 3.829 | 3.697 | 0.124 |
| HN1 | 3 | 7.643 | 8.281 | 8.063 | 0.364 |
| EAM | H1 | 1 | 1.252 | 1.252 | 1.252 | |
| H14 | 1 | 7.101 | 7.101 | 7.101 | |
| H16 | 1 | 4.033 | 4.033 | 4.033 | |
| H16A | 1 | 4.033 | 4.033 | 4.033 | |
| H16B | 1 | 4.033 | 4.033 | 4.033 | |
| H17 | 1 | 7.688 | 7.688 | 7.688 | |
| H18 | 1 | 7.358 | 7.358 | 7.358 | |
| H1A | 1 | 1.252 | 1.252 | 1.252 | |
| H1B | 1 | 1.252 | 1.252 | 1.252 | |
| H2 | 1 | 3.318 | 3.318 | 3.318 | |
| H21 | 1 | 2.004 | 2.004 | 2.004 | |
| H21A | 1 | 2.004 | 2.004 | 2.004 | |
| H21B | 1 | 2.004 | 2.004 | 2.004 | |
| H2A | 1 | 3.502 | 3.502 | 3.502 | |
| H4 | 1 | 2.862 | 2.862 | 2.862 | |
| H4A | 1 | 4.470 | 4.470 | 4.470 | |
| H5 | 1 | 4.245 | 4.245 | 4.245 | |
| EAN | H1' | 10 | 6.014 | 6.202 | 6.104 | 0.062 |
| H2' | 10 | 2.878 | 3.497 | 3.149 | 0.193 |
| H2'' | 10 | 3.292 | 3.412 | 3.350 | 0.036 |
| H3 | 9 | 13.422 | 14.660 | 14.010 | 0.449 |
| H4' | 7 | 4.852 | 4.941 | 4.895 | 0.037 |
| H6 | 10 | 7.592 | 7.770 | 7.687 | 0.067 |
| H6' | 6 | 1.990 | 2.055 | 2.020 | 0.025 |
| H7' | 10 | 1.946 | 2.156 | 2.053 | 0.078 |
| H7'' | 10 | 2.695 | 2.814 | 2.758 | 0.031 |
| H71 | 10 | 1.687 | 1.925 | 1.809 | 0.087 |
| H72 | 10 | 1.687 | 1.925 | 1.809 | 0.087 |
| H73 | 10 | 1.687 | 1.925 | 1.809 | 0.087 |
| H8' | 7 | 1.332 | 1.361 | 1.346 | 0.011 |
| H8'' | 6 | 1.778 | 2.012 | 1.859 | 0.080 |
| C1' | 6 | 91.764 | 92.001 | 91.915 | 0.084 |
| C4' | 3 | 93.400 | 93.570 | 93.463 | 0.093 |
| C6 | 3 | 137.626 | 138.408 | 137.963 | 0.402 |
| C6' | 3 | 25.476 | 25.686 | 25.546 | 0.121 |
| C7' | 3 | 40.576 | 41.959 | 41.466 | 0.772 |
| C8' | 3 | 17.226 | 17.331 | 17.286 | 0.054 |
| EB4 | H10 | 1 | 6.05 | 6.05 | 6.050 | |
| H11 | 1 | 5.84 | 5.84 | 5.840 | |
| H12 | 1 | 6.01 | 6.01 | 6.010 | |
| H13 | 1 | 6.67 | 6.67 | 6.670 | |
| H14 | 1 | 6.37 | 6.37 | 6.370 | |
| H15 | 1 | 5.98 | 5.98 | 5.980 | |
| H7 | 1 | 6.27 | 6.27 | 6.270 | |
| H8 | 1 | 6.25 | 6.25 | 6.250 | |
| H9 | 1 | 6.99 | 6.99 | 6.990 | |
| EDA | H1' | 1 | 6.18 | 6.18 | 6.180 | |
| H10 | 1 | 7.53 | 7.53 | 7.530 | |
| H11 | 1 | 7.29 | 7.29 | 7.290 | |
| H2 | 1 | 8.62 | 8.62 | 8.620 | |
| H2' | 1 | 2.57 | 2.57 | 2.570 | |
| H2'' | 1 | 2.78 | 2.78 | 2.780 | |
| H3' | 1 | 5.00 | 5.00 | 5.000 | |
| H4' | 1 | 4.45 | 4.45 | 4.450 | |
| H8 | 1 | 8.17 | 8.17 | 8.170 | |
| EDI | H1' | 1 | 6.12 | 6.12 | 6.120 | |
| H2 | 1 | 7.74 | 7.74 | 7.740 | |
| H2' | 1 | 2.68 | 2.68 | 2.680 | |
| H2'' | 1 | 2.81 | 2.81 | 2.810 | |
| H3' | 1 | 4.95 | 4.95 | 4.950 | |
| H4' | 1 | 4.40 | 4.40 | 4.400 | |
| H8 | 1 | 8.26 | 8.26 | 8.260 | |
| EDO | H11 | 1 | 3.76 | 3.76 | 3.760 | |
| H12 | 1 | 3.76 | 3.76 | 3.760 | |
| H21 | 1 | 4.06 | 4.06 | 4.060 | |
| H22 | 1 | 3.98 | 3.98 | 3.980 | |
| EMD | H12 | 1 | 6.64 | 6.64 | 6.640 | |
| H13 | 1 | 7.24 | 7.24 | 7.240 | |
| H171 | 1 | 2.96 | 2.96 | 2.960 | |
| H172 | 1 | 2.96 | 2.96 | 2.960 | |
| H20 | 1 | 6.94 | 6.94 | 6.940 | |
| H23 | 1 | 6.86 | 6.86 | 6.860 | |
| H24 | 1 | 6.95 | 6.95 | 6.950 | |
| H251 | 1 | 3.69 | 3.69 | 3.690 | |
| H252 | 1 | 3.69 | 3.69 | 3.690 | |
| H253 | 1 | 3.69 | 3.69 | 3.690 | |
| H261 | 1 | 3.79 | 3.79 | 3.790 | |
| H262 | 1 | 3.79 | 3.79 | 3.790 | |
| H263 | 1 | 3.79 | 3.79 | 3.790 | |
| H6 | 1 | 4.11 | 4.11 | 4.110 | |
| H71 | 1 | 1.24 | 1.24 | 1.240 | |
| H72 | 1 | 1.24 | 1.24 | 1.240 | |
| H73 | 1 | 1.24 | 1.24 | 1.240 | |
| H9 | 1 | 7.60 | 7.60 | 7.600 | |
| ENN | H | 1 | 9.6 | 9.6 | 9.600 | |
| C | 1 | 175.6 | 175.6 | 175.600 | |
| CA | 1 | 54.9 | 54.9 | 54.900 | |
| CB | 1 | 40.5 | 40.5 | 40.500 | |
| CD | 1 | 51.7 | 51.7 | 51.700 | |
| CG | 1 | 55.0 | 55.0 | 55.000 | |
| CZ | 1 | 163.0 | 163.0 | 163.000 | |
| N | 1 | 110.9 | 110.9 | 110.900 | |
| ERG | C1 | 2 | 41.419 | 42.226 | 41.823 | 0.571 |
| C10 | 2 | 39.774 | 40.171 | 39.973 | 0.281 |
| C11 | 2 | 23.771 | 23.806 | 23.789 | 0.025 |
| C12 | 2 | 40.844 | 42.979 | 41.912 | 1.510 |
| C13 | 2 | 44.671 | 45.046 | 44.859 | 0.265 |
| C14 | 2 | 55.701 | 56.764 | 56.233 | 0.752 |
| C15 | 2 | 26.265 | 27.97 | 27.118 | 1.206 |
| C16 | 2 | 31.485 | 31.964 | 31.725 | 0.339 |
| C17 | 2 | 57.604 | 58.299 | 57.952 | 0.491 |
| C18 | 2 | 14.183 | 15.245 | 14.714 | 0.751 |
| C19 | 2 | 18.499 | 19.604 | 19.052 | 0.781 |
| C2 | 2 | 33.343 | 33.959 | 33.651 | 0.436 |
| C3 | 2 | 71.54 | 72.446 | 71.993 | 0.641 |
| C4 | 1 | 40.79 | 40.79 | 40.790 | |
| C5 | 2 | 142.677 | 143.175 | 142.926 | 0.352 |
| C6 | 1 | 122.389 | 122.389 | 122.389 | |
| C7 | 1 | 119.98 | 119.98 | 119.980 | |
| C8 | 2 | 141.396 | 142.009 | 141.703 | 0.433 |
| C9 | 2 | 47.618 | 48.62 | 48.119 | 0.709 |
| ETA | HA1 | 2 | 3.38 | 3.38 | 3.380 | 0.000 |
| HA2 | 2 | 3.38 | 3.38 | 3.380 | 0.000 |
| HB1 | 2 | 3.38 | 3.54 | 3.460 | 0.113 |
| HB2 | 2 | 3.38 | 3.54 | 3.460 | 0.113 |
| HN1 | 2 | 7.66 | 7.75 | 7.705 | 0.064 |
| HN2 | 2 | 7.66 | 7.75 | 7.705 | 0.064 |
| HO | 2 | 3.79 | 3.82 | 3.805 | 0.021 |
| N | 2 | 111.70 | 112.10 | 111.900 | 0.283 |
| EU0 | H2 | 3 | 6.647 | 7.426 | 7.163 | 0.447 |
| HA | 4 | 4.402 | 4.571 | 4.465 | 0.077 |
| HB | 4 | 1.972 | 2.151 | 2.048 | 0.084 |
| HG11 | 2 | 0.796 | 0.831 | 0.814 | 0.025 |
| HG21 | 2 | 0.789 | 0.820 | 0.805 | 0.022 |
| HT21 | 1 | 7.996 | 7.996 | 7.996 | |
| QG1 | 2 | 0.896 | 1.003 | 0.950 | 0.076 |
| QG2 | 2 | 0.868 | 1.000 | 0.934 | 0.093 |
| EW6 | H | 2 | 8.106 | 8.149 | 8.128 | 0.030 |
| HB2 | 2 | 3.638 | 3.913 | 3.776 | 0.194 |
| HB3 | 2 | 3.626 | 3.668 | 3.647 | 0.030 |
| CA | 1 | 55.567 | 55.567 | 55.567 | |
| CB | 1 | 71.140 | 71.140 | 71.140 | |
| N | 1 | 127.060 | 127.060 | 127.060 | |
| EWV | H1 | 1 | 6.809 | 6.809 | 6.809 | |
| H4 | 1 | 6.385 | 6.385 | 6.385 | |
| H61 | 1 | 2.551 | 2.551 | 2.551 | |
| H62 | 1 | 2.919 | 2.919 | 2.919 | |
| H8 | 1 | 6.813 | 6.813 | 6.813 | |
| HA1 | 1 | 3.487 | 3.487 | 3.487 | |
| HA2 | 1 | 3.487 | 3.487 | 3.487 | |
| HA3 | 1 | 3.487 | 3.487 | 3.487 | |
| HB1 | 1 | 3.567 | 3.567 | 3.567 | |
| HB2 | 1 | 3.567 | 3.567 | 3.567 | |
| HB3 | 1 | 3.567 | 3.567 | 3.567 | |
| HC1 | 1 | 6.249 | 6.249 | 6.249 | |
| HC2 | 1 | 6.166 | 6.166 | 6.166 | |
| 1H1 | 1 | 5.967 | 5.967 | 5.967 | |
| 2H1 | 1 | 5.515 | 5.515 | 5.515 | |
| 3H1 | 1 | 7.880 | 7.880 | 7.880 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| F2F | H | 2 | 7.798 | 7.957 | 7.878 | 0.112 |
| HA | 2 | 4.114 | 4.544 | 4.329 | 0.304 |
| HB2 | 2 | 2.681 | 2.808 | 2.745 | 0.090 |
| HB3 | 2 | 2.708 | 2.963 | 2.836 | 0.180 |
| HD1 | 2 | 6.683 | 6.838 | 6.761 | 0.110 |
| HD2 | 2 | 6.582 | 7.265 | 6.924 | 0.483 |
| HE1 | 2 | 6.862 | 7.172 | 7.017 | 0.219 |
| F4Q | H1 | 8 | 12.552 | 13.435 | 13.032 | 0.331 |
| H1' | 10 | 6.158 | 6.465 | 6.315 | 0.098 |
| H2' | 10 | 2.917 | 3.308 | 3.212 | 0.116 |
| H2'' | 10 | 2.938 | 3.418 | 3.302 | 0.136 |
| H21 | 3 | 7.635 | 8.464 | 8.176 | 0.469 |
| H22 | 2 | 5.983 | 6.048 | 6.016 | 0.046 |
| H4' | 6 | 4.820 | 4.927 | 4.874 | 0.035 |
| H6' | 6 | 1.683 | 1.923 | 1.842 | 0.096 |
| H7' | 9 | 1.448 | 1.759 | 1.619 | 0.106 |
| H7'' | 9 | 2.530 | 2.772 | 2.635 | 0.096 |
| H8 | 10 | 7.381 | 8.366 | 7.664 | 0.299 |
| H8' | 6 | 1.071 | 1.223 | 1.180 | 0.058 |
| H8'' | 6 | 1.684 | 1.829 | 1.765 | 0.048 |
| 6H' | 1 | 1.906 | 1.906 | 1.906 | |
| C1' | 4 | 90.521 | 90.887 | 90.694 | 0.150 |
| C4' | 2 | 93.149 | 93.337 | 93.243 | 0.133 |
| C6' | 2 | 25.433 | 25.686 | 25.560 | 0.179 |
| C7' | 3 | 41.058 | 41.698 | 41.356 | 0.322 |
| C8 | 2 | 136.309 | 136.318 | 136.314 | 0.006 |
| C8' | 2 | 17.174 | 17.203 | 17.189 | 0.021 |
| F7H | H1' | 1 | 6.187 | 6.187 | 6.187 | |
| H2' | 1 | 2.882 | 2.882 | 2.882 | |
| H2'' | 1 | 3.301 | 3.301 | 3.301 | |
| H4' | 1 | 4.734 | 4.734 | 4.734 | |
| H6 | 1 | 7.933 | 7.933 | 7.933 | |
| H6' | 1 | 1.928 | 1.928 | 1.928 | |
| H7' | 1 | 2.278 | 2.278 | 2.278 | |
| H7'' | 1 | 2.453 | 2.453 | 2.453 | |
| H71 | 1 | 2.127 | 2.127 | 2.127 | |
| H72 | 1 | 2.127 | 2.127 | 2.127 | |
| H73 | 1 | 2.127 | 2.127 | 2.127 | |
| H8' | 1 | 1.106 | 1.106 | 1.106 | |
| H8'' | 1 | 1.818 | 1.818 | 1.818 | |
| C1' | 1 | 89.614 | 89.614 | 89.614 | |
| C2' | 1 | 45.754 | 45.754 | 45.754 | |
| C4' | 1 | 92.956 | 92.956 | 92.956 | |
| C6' | 1 | 25.800 | 25.800 | 25.800 | |
| C7 | 1 | 14.971 | 14.971 | 14.971 | |
| C7' | 1 | 42.525 | 42.525 | 42.525 | |
| C8' | 1 | 18.974 | 18.974 | 18.974 | |
| F7W | H | 3 | 8.299 | 8.853 | 8.625 | 0.290 |
| HA | 3 | 4.659 | 4.976 | 4.765 | 0.183 |
| HB2 | 3 | 2.986 | 3.263 | 3.138 | 0.141 |
| HB3 | 3 | 2.190 | 3.263 | 2.734 | 0.537 |
| HD1 | 3 | 6.954 | 7.304 | 7.123 | 0.175 |
| HE1 | 3 | 10.153 | 10.654 | 10.390 | 0.252 |
| HE3 | 3 | 5.460 | 7.421 | 6.510 | 0.988 |
| HH2 | 3 | 6.689 | 6.989 | 6.852 | 0.152 |
| HZ3 | 3 | 6.434 | 7.096 | 6.804 | 0.338 |
| C | 1 | 176.050 | 176.050 | 176.050 | |
| CA | 2 | 57.244 | 57.423 | 57.334 | 0.127 |
| CB | 3 | 25.990 | 29.657 | 28.411 | 2.097 |
| CD1 | 3 | 125.285 | 128.322 | 126.539 | 1.586 |
| CD2 | 1 | 133.600 | 133.600 | 133.600 | |
| CE2 | 1 | 127.100 | 127.100 | 127.100 | |
| CE3 | 3 | 113.375 | 117.520 | 115.968 | 2.260 |
| CG | 1 | 112.400 | 112.400 | 112.400 | |
| CH2 | 3 | 106.536 | 109.452 | 107.601 | 1.609 |
| CZ2 | 1 | 119.100 | 119.100 | 119.100 | |
| CZ3 | 2 | 119.236 | 122.593 | 120.915 | 2.374 |
| FZ2 | 1 | -133.950 | -133.950 | -133.950 | |
| N | 3 | 121.586 | 128.613 | 125.220 | 3.520 |
| NE1 | 3 | 122.689 | 124.094 | 123.493 | 0.724 |
| FA | H1' | 5 | 6.1198 | 6.4019 | 6.272 | 0.103 |
| H2 | 5 | 6.7869 | 7.6489 | 7.160 | 0.320 |
| H2' | 5 | 5.1236 | 5.4800 | 5.264 | 0.144 |
| H3' | 4 | 4.5541 | 4.8148 | 4.707 | 0.129 |
| H4' | 3 | 4.5557 | 4.6314 | 4.597 | 0.038 |
| H8 | 5 | 7.5134 | 8.1758 | 7.935 | 0.252 |
| C1' | 5 | 89.3189 | 89.9932 | 89.519 | 0.284 |
| C2 | 5 | 152.6033 | 153.4904 | 153.026 | 0.334 |
| C8 | 5 | 137.9167 | 139.7619 | 139.153 | 0.713 |
| F2' | 5 | -201.4801 | -200.6203 | -201.100 | 0.359 |
| N1 | 5 | 219.2712 | 223.0329 | 221.276 | 1.345 |
| N3 | 5 | 211.6494 | 214.2733 | 213.064 | 0.990 |
| FAD | H11* | 1 | 5.201 | 5.201 | 5.201 | |
| H12* | 1 | 5.023 | 5.023 | 5.023 | |
| H2* | 1 | 4.491 | 4.491 | 4.491 | |
| H3* | 1 | 3.986 | 3.986 | 3.986 | |
| H4* | 1 | 4.136 | 4.136 | 4.136 | |
| H9 | 1 | 7.986 | 7.986 | 7.986 | |
| 1H5* | 1 | 4.388 | 4.388 | 4.388 | |
| 1HM7 | 1 | 1.216 | 1.216 | 1.216 | |
| 1HM8 | 1 | 1.328 | 1.328 | 1.328 | |
| 2H5* | 1 | 4.130 | 4.130 | 4.130 | |
| 2HM7 | 1 | 1.216 | 1.216 | 1.216 | |
| 2HM8 | 1 | 1.328 | 1.328 | 1.328 | |
| 3HM7 | 1 | 1.216 | 1.216 | 1.216 | |
| 3HM8 | 1 | 1.328 | 1.328 | 1.328 | |
| AC1* | 1 | 87.180 | 87.180 | 87.180 | |
| AC2* | 1 | 74.896 | 74.896 | 74.896 | |
| AC3* | 1 | 70.087 | 70.087 | 70.087 | |
| AC4* | 1 | 83.830 | 83.830 | 83.830 | |
| AC5* | 1 | 65.245 | 65.245 | 65.245 | |
| AH1* | 1 | 6.160 | 6.160 | 6.160 | |
| AH2* | 1 | 4.550 | 4.550 | 4.550 | |
| AH3* | 1 | 4.508 | 4.508 | 4.508 | |
| AH4* | 1 | 4.413 | 4.413 | 4.413 | |
| AH51 | 1 | 4.370 | 4.370 | 4.370 | |
| AH52 | 1 | 4.238 | 4.238 | 4.238 | |
| C1* | 1 | 47.982 | 47.982 | 47.982 | |
| C2* | 1 | 69.732 | 69.732 | 69.732 | |
| C3* | 1 | 73.323 | 73.323 | 73.323 | |
| C4* | 1 | 71.274 | 71.274 | 71.274 | |
| C5* | 1 | 67.904 | 67.904 | 67.904 | |
| FAG | H1' | 6 | 5.045 | 6.332 | 5.561 | 0.475 |
| H2' | 5 | 1.847 | 2.931 | 2.185 | 0.453 |
| H2'' | 5 | 1.878 | 2.795 | 2.219 | 0.343 |
| H2'1 | 1 | 1.916 | 1.916 | 1.916 | |
| H2'2 | 1 | 2.009 | 2.009 | 2.009 | |
| H2a | 1 | 1.756 | 1.756 | 1.756 | |
| H2A | 2 | 1.673 | 1.684 | 1.679 | 0.008 |
| H2A1 | 2 | 0.975 | 1.771 | 1.373 | 0.563 |
| H2A2 | 2 | 1.650 | 1.880 | 1.765 | 0.163 |
| H2b | 1 | 1.840 | 1.840 | 1.840 | |
| H2B | 2 | 1.764 | 1.790 | 1.777 | 0.018 |
| H3 | 1 | 11.81 | 11.81 | 11.810 | |
| H3' | 6 | 4.488 | 5.032 | 4.606 | 0.211 |
| H31 | 2 | 1.845 | 2.579 | 2.212 | 0.519 |
| H32 | 2 | 2.283 | 2.873 | 2.578 | 0.417 |
| H3a | 1 | 2.571 | 2.571 | 2.571 | |
| H3A | 2 | 2.520 | 2.561 | 2.541 | 0.029 |
| H3b | 1 | 3.189 | 3.189 | 3.189 | |
| H3B | 2 | 2.766 | 2.974 | 2.870 | 0.147 |
| H4' | 3 | 4.018 | 4.645 | 4.257 | 0.339 |
| H5 | 4 | 5.723 | 5.740 | 5.730 | 0.008 |
| H5' | 3 | 3.820 | 4.216 | 4.003 | 0.200 |
| H5'' | 3 | 3.737 | 4.451 | 4.003 | 0.390 |
| H5B | 3 | 5.708 | 5.802 | 5.747 | 0.049 |
| H6a | 2 | 6.130 | 6.138 | 6.134 | 0.006 |
| H6A | 4 | 6.183 | 6.229 | 6.202 | 0.019 |
| H7 | 4 | 3.471 | 3.572 | 3.514 | 0.045 |
| H8 | 6 | 7.703 | 8.350 | 8.115 | 0.316 |
| H8A | 6 | 5.657 | 6.239 | 5.880 | 0.259 |
| H9 | 6 | 4.630 | 6.157 | 5.206 | 0.720 |
| H9a | 2 | 3.467 | 3.655 | 3.561 | 0.133 |
| H9A | 4 | 3.609 | 3.700 | 3.653 | 0.038 |
| HM | 1 | 3.510 | 3.510 | 3.510 | |
| HN21 | 1 | 6.319 | 6.319 | 6.319 | |
| HN22 | 1 | 6.777 | 6.777 | 6.777 | |
| Me | 1 | 3.757 | 3.757 | 3.757 | |
| FAR | H101 | 1 | 1.379 | 1.379 | 1.379 | |
| H102 | 1 | 1.379 | 1.379 | 1.379 | |
| H103 | 1 | 1.379 | 1.379 | 1.379 | |
| H11 | 1 | 2.992 | 2.992 | 2.992 | |
| H111 | 1 | 1.858 | 1.858 | 1.858 | |
| H112 | 1 | 1.858 | 1.858 | 1.858 | |
| H12 | 1 | 4.879 | 4.879 | 4.879 | |
| H12A | 1 | 3.118 | 3.118 | 3.118 | |
| H141 | 1 | 1.376 | 1.376 | 1.376 | |
| H142 | 1 | 1.376 | 1.376 | 1.376 | |
| H143 | 1 | 1.376 | 1.376 | 1.376 | |
| H151 | 1 | 1.457 | 1.457 | 1.457 | |
| H152 | 1 | 1.457 | 1.457 | 1.457 | |
| H153 | 1 | 1.457 | 1.457 | 1.457 | |
| H2 | 1 | 5.005 | 5.005 | 5.005 | |
| H41 | 1 | 1.483 | 1.483 | 1.483 | |
| H42 | 1 | 1.483 | 1.483 | 1.483 | |
| H43 | 1 | 1.483 | 1.483 | 1.483 | |
| H51 | 1 | 1.812 | 1.812 | 1.812 | |
| H52 | 1 | 1.812 | 1.812 | 1.812 | |
| H61 | 1 | 1.887 | 1.887 | 1.887 | |
| H62 | 1 | 1.887 | 1.887 | 1.887 | |
| H7 | 1 | 4.883 | 4.883 | 4.883 | |
| H91 | 1 | 1.764 | 1.764 | 1.764 | |
| H92 | 1 | 1.764 | 1.764 | 1.764 | |
| C1 | 1 | 32.187 | 32.187 | 32.187 | |
| C10 | 1 | 18.700 | 18.700 | 18.700 | |
| C11 | 1 | 29.298 | 29.298 | 29.298 | |
| C12 | 1 | 127.093 | 127.093 | 127.093 | |
| C14 | 1 | 20.405 | 20.405 | 20.405 | |
| C15 | 1 | 28.433 | 28.433 | 28.433 | |
| C2 | 1 | 122.723 | 122.723 | 122.723 | |
| C4 | 1 | 18.700 | 18.700 | 18.700 | |
| C5 | 1 | 42.331 | 42.331 | 42.331 | |
| C6 | 1 | 29.040 | 29.040 | 29.040 | |
| C7 | 1 | 127.093 | 127.093 | 127.093 | |
| C9 | 1 | 42.350 | 42.350 | 42.350 | |
| FC | H1' | 5 | 5.6252 | 5.812 | 5.752 | 0.075 |
| H2' | 5 | 4.9749 | 5.1905 | 5.089 | 0.080 |
| H3' | 3 | 4.3482 | 4.5563 | 4.478 | 0.113 |
| H5 | 5 | 5.1898 | 5.672 | 5.361 | 0.193 |
| H6 | 5 | 7.2740 | 7.747 | 7.547 | 0.182 |
| C1' | 3 | 90.4221 | 90.5368 | 90.472 | 0.059 |
| C5 | 3 | 97.7511 | 98.3619 | 97.962 | 0.346 |
| C6 | 3 | 139.7233 | 140.5146 | 140.212 | 0.427 |
| F2' | 3 | -200.5566 | -200.1577 | -200.341 | 0.201 |
| FDA | HN3 | 1 | 10.604 | 10.604 | 10.604 | |
| 1HM7 | 1 | 8.506 | 8.506 | 8.506 | |
| 1HM8 | 1 | 6.711 | 6.711 | 6.711 | |
| 2HM8 | 1 | 6.899 | 6.899 | 6.899 | |
| AH61 | 1 | 7.163 | 7.163 | 7.163 | |
| AH62 | 1 | 7.985 | 7.985 | 7.985 | |
| AN6 | 1 | 84.432 | 84.432 | 84.432 | |
| N3 | 1 | 118.095 | 118.095 | 118.095 | |
| FG | H1 | 5 | 12.446 | 13.086 | 12.687 | 0.264 |
| H1' | 6 | 5.877 | 6.197 | 6.119 | 0.120 |
| H2' | 6 | 5.096 | 5.570 | 5.219 | 0.183 |
| H3' | 4 | 4.516 | 4.688 | 4.631 | 0.078 |
| H4' | 1 | 4.5592 | 4.5592 | 4.559 | |
| H8 | 6 | 6.963 | 8.095 | 7.532 | 0.398 |
| C1' | 2 | 89.5118 | 89.7494 | 89.631 | 0.168 |
| C8 | 2 | 135.8131 | 136.4202 | 136.117 | 0.429 |
| F2' | 2 | -201.2922 | -200.2999 | -200.796 | 0.702 |
| N1 | 2 | 147.6805 | 147.7074 | 147.694 | 0.019 |
| FGA | C | 1 | 180.579 | 180.579 | 180.579 | |
| CA | 1 | 56.456 | 56.456 | 56.456 | |
| CB | 1 | 28.838 | 28.838 | 28.838 | |
| CD | 1 | 177.109 | 177.109 | 177.109 | |
| CG | 1 | 32.518 | 32.518 | 32.518 | |
| FGW | H10 | 1 | 5.388 | 5.388 | 5.388 | |
| H111 | 1 | 3.632 | 3.632 | 3.632 | |
| H112 | 1 | 3.632 | 3.632 | 3.632 | |
| H113 | 1 | 3.632 | 3.632 | 3.632 | |
| H13 | 1 | 6.299 | 6.299 | 6.299 | |
| H15 | 1 | 7.069 | 7.069 | 7.069 | |
| H221 | 1 | 3.717 | 3.717 | 3.717 | |
| H222 | 1 | 3.717 | 3.717 | 3.717 | |
| H223 | 1 | 3.717 | 3.717 | 3.717 | |
| H23 | 1 | 6.353 | 6.353 | 6.353 | |
| H25 | 1 | 7.500 | 7.500 | 7.500 | |
| H33 | 1 | 6.200 | 6.200 | 6.200 | |
| H331 | 1 | 3.868 | 3.868 | 3.868 | |
| H332 | 1 | 3.868 | 3.868 | 3.868 | |
| H333 | 1 | 3.868 | 3.868 | 3.868 | |
| H35 | 1 | 7.597 | 7.597 | 7.597 | |
| H44 | 1 | 7.464 | 7.464 | 7.464 | |
| H441 | 1 | 3.950 | 3.950 | 3.950 | |
| H442 | 1 | 3.950 | 3.950 | 3.950 | |
| H443 | 1 | 3.950 | 3.950 | 3.950 | |
| H53 | 1 | 6.458 | 6.458 | 6.458 | |
| H55 | 1 | 7.100 | 7.100 | 7.100 | |
| H551 | 1 | 3.589 | 3.589 | 3.589 | |
| H552 | 1 | 3.589 | 3.589 | 3.589 | |
| H553 | 1 | 3.589 | 3.589 | 3.589 | |
| H63 | 1 | 6.235 | 6.235 | 6.235 | |
| H65 | 1 | 7.618 | 7.618 | 7.618 | |
| H661 | 1 | 3.791 | 3.791 | 3.791 | |
| H662 | 1 | 3.791 | 3.791 | 3.791 | |
| H663 | 1 | 3.791 | 3.791 | 3.791 | |
| H73 | 1 | 6.052 | 6.052 | 6.052 | |
| H75 | 1 | 7.576 | 7.576 | 7.576 | |
| H771 | 1 | 3.909 | 3.909 | 3.909 | |
| H772 | 1 | 3.909 | 3.909 | 3.909 | |
| H773 | 1 | 3.909 | 3.909 | 3.909 | |
| H83 | 1 | 7.100 | 7.100 | 7.100 | |
| H84 | 1 | 7.275 | 7.275 | 7.275 | |
| H881 | 1 | 1.390 | 1.390 | 1.390 | |
| H882 | 1 | 1.390 | 1.390 | 1.390 | |
| H883 | 1 | 1.390 | 1.390 | 1.390 | |
| H991 | 1 | 1.662 | 1.662 | 1.662 | |
| H992 | 1 | 1.662 | 1.662 | 1.662 | |
| H993 | 1 | 1.662 | 1.662 | 1.662 | |
| HN1 | 1 | 9.362 | 9.362 | 9.362 | |
| HN2 | 1 | 10.700 | 10.700 | 10.700 | |
| HN3 | 1 | 9.852 | 9.852 | 9.852 | |
| HN4 | 1 | 10.482 | 10.482 | 10.482 | |
| HN5 | 1 | 9.106 | 9.106 | 9.106 | |
| HN6 | 1 | 10.470 | 10.470 | 10.470 | |
| HN7 | 1 | 9.591 | 9.591 | 9.591 | |
| FKZ | H | 1 | 8.060 | 8.060 | 8.060 | |
| H11 | 1 | 3.104 | 3.104 | 3.104 | |
| H12 | 1 | 3.104 | 3.104 | 3.104 | |
| H21 | 1 | 1.438 | 1.438 | 1.438 | |
| H22 | 1 | 1.438 | 1.438 | 1.438 | |
| H31 | 1 | 1.253 | 1.253 | 1.253 | |
| H32 | 1 | 1.253 | 1.253 | 1.253 | |
| H41 | 1 | 1.253 | 1.253 | 1.253 | |
| H42 | 1 | 1.253 | 1.253 | 1.253 | |
| H51 | 1 | 1.253 | 1.253 | 1.253 | |
| H52 | 1 | 1.253 | 1.253 | 1.253 | |
| H61 | 1 | 1.253 | 1.253 | 1.253 | |
| H62 | 1 | 1.253 | 1.253 | 1.253 | |
| H71 | 1 | 1.253 | 1.253 | 1.253 | |
| H72 | 1 | 1.253 | 1.253 | 1.253 | |
| H81 | 1 | 0.850 | 0.850 | 0.850 | |
| H82 | 1 | 0.850 | 0.850 | 0.850 | |
| H83 | 1 | 0.850 | 0.850 | 0.850 | |
| FME | H | 9 | 8.59 | 8.748 | 8.630 | 0.055 |
| H1 | 1 | 8.141 | 8.141 | 8.141 | |
| HA | 12 | 4.192 | 4.70 | 4.468 | 0.147 |
| HB1 | 1 | 1.913 | 1.913 | 1.913 | |
| HB2 | 11 | 1.973 | 2.63 | 2.156 | 0.207 |
| HB3 | 10 | 1.586 | 2.63 | 2.109 | 0.250 |
| HCN | 4 | 8.14 | 8.71 | 8.306 | 0.271 |
| HE1 | 7 | 1.336 | 2.07 | 1.850 | 0.348 |
| HE2 | 4 | 1.336 | 2.07 | 1.695 | 0.410 |
| HE3 | 4 | 1.336 | 2.07 | 1.695 | 0.410 |
| HG2 | 11 | 2.13 | 2.77 | 2.562 | 0.189 |
| HG3 | 10 | 1.94 | 2.676 | 2.508 | 0.228 |
| HN | 1 | 8.157 | 8.157 | 8.157 | |
| C | 7 | 174.209 | 177 | 175.675 | 0.985 |
| C1 | 1 | 181.559 | 181.559 | 181.559 | |
| CA | 9 | 52.892 | 56.018 | 54.607 | 1.124 |
| CB | 7 | 30.308 | 33.797 | 32.580 | 1.229 |
| CE | 7 | 16.259 | 18.00 | 17.086 | 0.680 |
| CG | 6 | 27.61 | 33.26 | 31.678 | 2.073 |
| CN | 2 | 167.11 | 167.25 | 167.180 | 0.099 |
| N | 10 | 127.44 | 130.182 | 128.671 | 0.939 |
| FMN | H1R1 | 2 | 4.560 | 5.063 | 4.812 | 0.356 |
| H1R2 | 1 | 4.863 | 4.863 | 4.863 | |
| H2R | 2 | 4.307 | 4.402 | 4.355 | 0.067 |
| H3 | 2 | 11.716 | 12.360 | 12.038 | 0.455 |
| H3R | 2 | 3.057 | 3.918 | 3.488 | 0.609 |
| H4R | 1 | 4.090 | 4.090 | 4.090 | |
| H5R1 | 1 | 4.166 | 4.166 | 4.166 | |
| H5R2 | 1 | 3.833 | 3.833 | 3.833 | |
| H6 | 2 | 7.670 | 7.674 | 7.672 | 0.003 |
| H7M1 | 2 | 1.241 | 2.406 | 1.824 | 0.824 |
| H8M1 | 2 | 2.342 | 2.547 | 2.445 | 0.145 |
| H9 | 2 | 7.879 | 7.919 | 7.899 | 0.028 |
| C1R | 2 | 47.300 | 50.558 | 48.929 | 2.304 |
| C2R | 2 | 69.732 | 71.815 | 70.774 | 1.473 |
| C3R | 2 | 74.178 | 76.290 | 75.234 | 1.493 |
| C4R | 1 | 76.042 | 76.042 | 76.042 | |
| C5R | 1 | 67.200 | 67.200 | 67.200 | |
| C6 | 2 | 132.795 | 134.323 | 133.559 | 1.080 |
| C7M | 2 | 20.532 | 23.022 | 21.777 | 1.761 |
| C8M | 2 | 24.276 | 24.282 | 24.279 | 0.004 |
| C9 | 2 | 119.376 | 121.082 | 120.229 | 1.206 |
| N3 | 2 | 158.158 | 162.270 | 160.214 | 2.908 |
| FMT | C | 1 | 174 | 174 | 174.000 | |
| CA | 1 | 52.7 | 52.7 | 52.700 | |
| CB | 1 | 35.8 | 35.8 | 35.800 | |
| CN | 1 | 163.9 | 163.9 | 163.900 | |
| N | 1 | 131.6 | 131.6 | 131.600 | |
| FOH | H | 2 | 8.41 | 8.79 | 8.600 | 0.269 |
| HA | 2 | 4.30 | 4.50 | 4.400 | 0.141 |
| HB2 | 2 | 1.73 | 1.82 | 1.775 | 0.064 |
| HB3 | 2 | 1.81 | 1.90 | 1.855 | 0.064 |
| HD2 | 2 | 3.60 | 3.60 | 3.600 | 0.000 |
| HD3 | 2 | 3.60 | 3.60 | 3.600 | 0.000 |
| HG2 | 2 | 1.54 | 1.76 | 1.650 | 0.156 |
| HG3 | 2 | 1.77 | 1.86 | 1.815 | 0.064 |
| C | 2 | 175.99 | 177.56 | 176.775 | 1.110 |
| CA | 2 | 56.17 | 57.39 | 56.780 | 0.863 |
| CB | 2 | 30.40 | 30.59 | 30.495 | 0.134 |
| CD | 2 | 48.90 | 52.50 | 50.700 | 2.546 |
| CG | 2 | 25.04 | 25.27 | 25.155 | 0.163 |
| N | 2 | 121.66 | 124.79 | 123.225 | 2.213 |
| FOL | H1' | 8 | 6.149 | 6.395 | 6.279 | 0.091 |
| H2 | 8 | 6.393 | 7.722 | 7.174 | 0.417 |
| H2' | 8 | 5.026 | 5.255 | 5.157 | 0.068 |
| H3' | 6 | 4.742 | 4.852 | 4.789 | 0.044 |
| H8 | 8 | 7.617 | 8.196 | 7.911 | 0.231 |
| FP9 | HA | 1 | 4.533 | 4.533 | 4.533 | |
| HB2 | 1 | 2.649 | 2.649 | 2.649 | |
| HB3 | 1 | 2.072 | 2.072 | 2.072 | |
| HD2 | 1 | 4.198 | 4.198 | 4.198 | |
| HD3 | 1 | 3.925 | 3.925 | 3.925 | |
| HG2 | 1 | 5.507 | 5.507 | 5.507 | |
| CA | 1 | 61.781 | 61.781 | 61.781 | |
| FT6 | H | 3 | 8.289 | 8.851 | 8.605 | 0.287 |
| HA | 3 | 4.637 | 4.946 | 4.745 | 0.175 |
| HB2 | 3 | 2.933 | 3.244 | 3.102 | 0.157 |
| HB3 | 3 | 2.080 | 3.244 | 2.670 | 0.582 |
| HD1 | 3 | 6.917 | 7.241 | 7.058 | 0.166 |
| HE1 | 3 | 9.653 | 10.255 | 9.943 | 0.302 |
| HE3 | 3 | 5.420 | 7.566 | 6.564 | 1.080 |
| HZ2 | 3 | 6.877 | 7.210 | 7.000 | 0.183 |
| HZ3 | 3 | 6.233 | 6.959 | 6.634 | 0.369 |
| C | 1 | 176.120 | 176.120 | 176.120 | |
| CA | 3 | 56.315 | 57.519 | 57.024 | 0.630 |
| CB | 3 | 28.712 | 29.631 | 29.305 | 0.514 |
| CD1 | 2 | 127.647 | 127.789 | 127.718 | 0.100 |
| CD2 | 1 | 126.300 | 126.300 | 126.300 | |
| CE2 | 1 | 138.800 | 138.800 | 138.800 | |
| CE3 | 3 | 120.869 | 121.916 | 121.220 | 0.602 |
| CG | 1 | 111.600 | 111.600 | 111.600 | |
| CH2 | 1 | 119.100 | 119.100 | 119.100 | |
| CZ2 | 3 | 100.037 | 101.043 | 100.549 | 0.503 |
| CZ3 | 3 | 109.812 | 110.732 | 110.191 | 0.481 |
| FH2 | 1 | -121.450 | -121.450 | -121.450 | |
| N | 3 | 121.720 | 129.057 | 125.488 | 3.673 |
| NE1 | 3 | 129.201 | 130.695 | 130.086 | 0.784 |
| FTR | H | 4 | 8.278 | 9.240 | 8.660 | 0.418 |
| HA | 3 | 4.644 | 5.150 | 4.814 | 0.291 |
| HB2 | 3 | 2.851 | 3.236 | 3.079 | 0.202 |
| HB3 | 3 | 1.947 | 3.213 | 2.672 | 0.653 |
| HD1 | 4 | 6.800 | 7.310 | 7.068 | 0.242 |
| HE1 | 4 | 9.851 | 10.288 | 10.026 | 0.187 |
| HE3 | 4 | 5.614 | 7.307 | 6.775 | 0.786 |
| HH2 | 4 | 6.774 | 7.016 | 6.879 | 0.113 |
| HZ2 | 4 | 7.115 | 7.438 | 7.244 | 0.137 |
| C | 1 | 176.090 | 176.090 | 176.090 | |
| CA | 3 | 56.279 | 57.494 | 56.972 | 0.625 |
| CB | 3 | 28.637 | 29.831 | 29.377 | 0.646 |
| CD1 | 3 | 129.342 | 129.639 | 129.487 | 0.149 |
| CD2 | 1 | 129.900 | 129.900 | 129.900 | |
| CE2 | 1 | 135.500 | 135.500 | 135.500 | |
| CE3 | 3 | 104.797 | 105.652 | 105.110 | 0.471 |
| CG | 1 | 111.600 | 111.600 | 111.600 | |
| CH2 | 3 | 112.666 | 112.928 | 112.835 | 0.146 |
| CZ2 | 3 | 114.831 | 115.976 | 115.437 | 0.575 |
| CZ3 | 1 | 119.100 | 119.100 | 119.100 | |
| FZ3 | 1 | -124.660 | -124.660 | -124.660 | |
| N | 4 | 121.625 | 128.616 | 124.391 | 2.979 |
| NE1 | 3 | 128.755 | 129.778 | 129.253 | 0.512 |
| FTT | H21 | 1 | 2.81 | 2.81 | 2.810 | |
| H22 | 1 | 2.55 | 2.55 | 2.550 | |
| H3 | 1 | 4.13 | 4.13 | 4.130 | |
| C2 | 1 | 44.0 | 44.0 | 44.000 | |
| C3 | 1 | 68.3 | 68.3 | 68.300 | |
| FU | H1' | 8 | 5.822 | 6.013 | 5.894 | 0.080 |
| H2' | 8 | 4.918 | 5.418 | 5.137 | 0.192 |
| H3 | 4 | 13.875 | 14.148 | 13.974 | 0.120 |
| H3' | 3 | 4.288 | 4.6378 | 4.513 | 0.195 |
| H5 | 8 | 5.0285 | 5.676 | 5.381 | 0.246 |
| H6 | 8 | 7.269 | 7.882 | 7.658 | 0.208 |
| C1' | 1 | 90.2462 | 90.2462 | 90.246 | |
| C5 | 1 | 103.5988 | 103.5988 | 103.599 | |
| C6 | 1 | 140.5146 | 140.5146 | 140.515 | |
| F2' | 1 | -201.3283 | -201.3283 | -201.328 | |
| N3 | 1 | 162.1528 | 162.1528 | 162.153 | |
| FUC | H1 | 21 | 4.35 | 5.447 | 5.020 | 0.237 |
| H2 | 21 | 3.43 | 3.959 | 3.706 | 0.127 |
| H3 | 21 | 3.4142 | 4.161 | 3.855 | 0.191 |
| H4 | 21 | 2.6075 | 3.923 | 3.694 | 0.358 |
| H5 | 21 | 3.1208 | 5.054 | 4.423 | 0.597 |
| H6 | 2 | 1.033 | 1.131 | 1.082 | 0.069 |
| H61 | 15 | 1.029 | 1.274 | 1.188 | 0.075 |
| H62 | 15 | 1.029 | 1.274 | 1.188 | 0.075 |
| H63 | 15 | 1.029 | 1.274 | 1.188 | 0.075 |
| C1 | 16 | 96.353 | 101.959 | 100.793 | 1.402 |
| C2 | 16 | 68.496 | 71.048 | 70.261 | 0.735 |
| C3 | 16 | 69.88 | 72.298 | 71.654 | 0.710 |
| C4 | 16 | 72.04 | 74.839 | 74.219 | 0.890 |
| C5 | 16 | 66.934 | 69.647 | 69.074 | 0.863 |
| C6 | 12 | 17.774 | 18.250 | 18.077 | 0.126 |
| G48 | H1 | 6 | 11.937 | 12.877 | 12.498 | 0.443 |
| H1' | 6 | 5.831 | 6.023 | 5.925 | 0.086 |
| H2' | 6 | 4.327 | 4.477 | 4.422 | 0.074 |
| H3' | 6 | 4.539 | 4.628 | 4.579 | 0.040 |
| H8 | 6 | 7.410 | 7.650 | 7.509 | 0.112 |
| HCA* | 6 | 4.268 | 4.349 | 4.298 | 0.040 |
| HCD* | 6 | 3.473 | 3.496 | 3.486 | 0.011 |
| G6 | H1 | 4 | 4.497 | 4.695 | 4.596 | 0.114 |
| H5 | 2 | 3.956 | 3.956 | 3.956 | 0.000 |
| C1 | 4 | 100.11 | 103.65 | 101.880 | 2.044 |
| C5 | 2 | 75.62 | 75.62 | 75.620 | 0.000 |
| G6S | H1 | 1 | 4.471 | 4.471 | 4.471 | |
| H2 | 1 | 3.501 | 3.501 | 3.501 | |
| H3 | 1 | 4.127 | 4.127 | 4.127 | |
| H4 | 1 | 3.902 | 3.902 | 3.902 | |
| H5 | 1 | 3.705 | 3.705 | 3.705 | |
| H6 | 1 | 3.992 | 3.992 | 3.992 | |
| H6A | 1 | 4.034 | 4.034 | 4.034 | |
| GAL | H1 | 8 | 4.438 | 4.818 | 4.523 | 0.131 |
| H2 | 8 | 3.477 | 3.724 | 3.540 | 0.088 |
| H3 | 8 | 3.338 | 3.842 | 3.648 | 0.149 |
| H4 | 8 | 3.735 | 3.896 | 3.851 | 0.054 |
| H5 | 8 | 2.493 | 3.603 | 3.450 | 0.387 |
| H61 | 8 | 3.174 | 3.740 | 3.653 | 0.194 |
| H62 | 8 | 2.829 | 3.751 | 3.606 | 0.314 |
| C1 | 7 | 102.831 | 105.704 | 104.457 | 0.840 |
| C2 | 7 | 72.998 | 78.877 | 74.905 | 2.314 |
| C3 | 7 | 74.827 | 76.265 | 75.406 | 0.597 |
| C4 | 7 | 71.019 | 71.700 | 71.198 | 0.267 |
| C5 | 7 | 77.488 | 77.882 | 77.658 | 0.118 |
| C6 | 7 | 63.675 | 64.454 | 64.208 | 0.246 |
| GDP | HN1 | 2 | 12.802 | 12.959 | 12.881 | 0.111 |
| N1 | 2 | 110.544 | 146.685 | 128.615 | 25.556 |
| GDZ | H10A | 1 | 2.313 | 2.313 | 2.313 | |
| H10B | 1 | 2.313 | 2.313 | 2.313 | |
| H10C | 1 | 2.313 | 2.313 | 2.313 | |
| H12 | 1 | 7.574 | 7.574 | 7.574 | |
| H14 | 1 | 7.740 | 7.740 | 7.740 | |
| H17 | 1 | 7.299 | 7.299 | 7.299 | |
| H2 | 1 | 7.054 | 7.054 | 7.054 | |
| H20 | 1 | 6.330 | 6.330 | 6.330 | |
| H23A | 1 | 3.679 | 3.679 | 3.679 | |
| H23B | 1 | 3.690 | 3.690 | 3.690 | |
| H24A | 1 | 3.257 | 3.257 | 3.257 | |
| H24B | 1 | 3.271 | 3.271 | 3.271 | |
| H26A | 1 | 3.046 | 3.046 | 3.046 | |
| H26B | 1 | 3.079 | 3.079 | 3.079 | |
| H27A | 1 | 3.781 | 3.781 | 3.781 | |
| H27B | 1 | 3.788 | 3.788 | 3.788 | |
| H29A | 1 | 2.982 | 2.982 | 2.982 | |
| H29B | 1 | 2.982 | 2.982 | 2.982 | |
| H29C | 1 | 2.982 | 2.982 | 2.982 | |
| H7 | 1 | 8.509 | 8.509 | 8.509 | |
| H8 | 1 | 7.431 | 7.431 | 7.431 | |
| GF0 | H1' | 1 | 6.145 | 6.145 | 6.145 | |
| H2' | 1 | 5.608 | 5.608 | 5.608 | |
| H3' | 1 | 4.872 | 4.872 | 4.872 | |
| H4' | 1 | 4.499 | 4.499 | 4.499 | |
| H8 | 1 | 7.993 | 7.993 | 7.993 | |
| HN1 | 1 | 11.573 | 11.573 | 11.573 | |
| C8 | 1 | 137.602 | 137.602 | 137.602 | |
| GF2 | H1' | 29 | 5.167 | 6.261 | 5.970 | 0.266 |
| H2' | 29 | 2.016 | 6.297 | 5.346 | 0.690 |
| H3' | 27 | 4.506 | 6.091 | 5.039 | 0.361 |
| H30 | 1 | 3.634 | 3.634 | 3.634 | |
| H33 | 1 | 5.469 | 5.469 | 5.469 | |
| H34 | 1 | 2.067 | 2.067 | 2.067 | |
| H35 | 1 | 2.117 | 2.117 | 2.117 | |
| H36 | 1 | 1.422 | 1.422 | 1.422 | |
| H3M3 | 1 | 1.066 | 1.066 | 1.066 | |
| H3O | 1 | 4.155 | 4.155 | 4.155 | |
| H4' | 26 | 4.200 | 4.663 | 4.414 | 0.131 |
| H40 | 1 | 3.356 | 3.356 | 3.356 | |
| H41 | 1 | 5.081 | 5.081 | 5.081 | |
| H42 | 1 | 2.006 | 2.006 | 2.006 | |
| H44 | 1 | 1.271 | 1.271 | 1.271 | |
| H4M3 | 1 | 2.198 | 2.198 | 2.198 | |
| H5' | 19 | 2.817 | 4.469 | 4.043 | 0.362 |
| H50 | 1 | 4.549 | 4.549 | 4.549 | |
| H51 | 1 | 1.248 | 1.248 | 1.248 | |
| H54 | 1 | 4.733 | 4.733 | 4.733 | |
| H55 | 1 | 1.248 | 1.248 | 1.248 | |
| H59 | 1 | 2.120 | 2.120 | 2.120 | |
| H5'A | 17 | 3.805 | 4.451 | 4.164 | 0.139 |
| H6 | 1 | 1.918 | 1.918 | 1.918 | |
| H62 | 1 | 6.692 | 6.692 | 6.692 | |
| H63 | 1 | 1.170 | 1.170 | 1.170 | |
| H64 | 1 | 4.903 | 4.903 | 4.903 | |
| H65 | 1 | 5.110 | 5.110 | 5.110 | |
| H66 | 1 | 5.222 | 5.222 | 5.222 | |
| H7 | 1 | 2.905 | 2.905 | 2.905 | |
| H8 | 29 | 3.234 | 9.053 | 7.595 | 0.935 |
| H9 | 1 | 5.365 | 5.365 | 5.365 | |
| HBL | 1 | 4.315 | 4.315 | 4.315 | |
| HBN | 1 | 2.798 | 2.798 | 2.798 | |
| HBP | 1 | 5.153 | 5.153 | 5.153 | |
| HBR | 1 | 6.780 | 6.780 | 6.780 | |
| HBS | 1 | 12.506 | 12.506 | 12.506 | |
| HCD | 1 | 4.971 | 4.971 | 4.971 | |
| HCK | 1 | 5.096 | 5.096 | 5.096 | |
| HCQ | 1 | 3.764 | 3.764 | 3.764 | |
| HCS | 1 | 2.180 | 2.180 | 2.180 | |
| HCT | 1 | 3.685 | 3.685 | 3.685 | |
| HN1 | 28 | 10.792 | 13.816 | 12.544 | 0.980 |
| HN2 | 12 | 4.373 | 8.994 | 6.532 | 1.162 |
| HN2A | 11 | 5.686 | 9.272 | 8.028 | 1.074 |
| C2 | 1 | 93.504 | 93.504 | 93.504 | |
| C8 | 10 | 136.368 | 141.685 | 138.365 | 1.873 |
| F | 13 | -127.831 | -116.057 | -118.819 | 3.521 |
| GFL | H1' | 11 | 5.827 | 6.272 | 6.063 | 0.180 |
| H2' | 11 | 5.110 | 5.863 | 5.450 | 0.209 |
| H3' | 11 | 4.633 | 6.257 | 5.039 | 0.435 |
| H4' | 8 | 4.034 | 4.709 | 4.292 | 0.214 |
| H5'1 | 3 | 3.995 | 4.490 | 4.214 | 0.252 |
| H5'2 | 3 | 3.890 | 4.541 | 4.157 | 0.341 |
| H8 | 11 | 7.302 | 8.032 | 7.704 | 0.258 |
| HN1 | 10 | 10.793 | 13.010 | 11.978 | 0.652 |
| C8 | 6 | 137.995 | 140.991 | 140.010 | 1.214 |
| F | 6 | -124.314 | -116.235 | -119.394 | 2.668 |
| GGL | H | 1 | 8.077 | 8.077 | 8.077 | |
| HA | 5 | 3.935 | 4.396 | 4.268 | 0.196 |
| HB2 | 5 | 1.845 | 2.175 | 1.952 | 0.146 |
| HB3 | 5 | 1.542 | 2.228 | 2.031 | 0.277 |
| HE2 | 1 | 15.690 | 15.690 | 15.690 | |
| HG | 2 | 2.222 | 2.293 | 2.258 | 0.050 |
| HG2 | 3 | 1.565 | 2.456 | 2.111 | 0.478 |
| HG3 | 3 | 2.386 | 2.507 | 2.444 | 0.061 |
| HN | 2 | 7.808 | 7.893 | 7.851 | 0.060 |
| C | 1 | 179.134 | 179.134 | 179.134 | |
| CA | 1 | 58.071 | 58.071 | 58.071 | |
| CB | 1 | 26.911 | 26.911 | 26.911 | |
| CG | 1 | 31.657 | 31.657 | 31.657 | |
| N | 1 | 120.668 | 120.668 | 120.668 | |
| GLC | H1 | 1 | 4.53 | 4.53 | 4.530 | |
| H2 | 1 | 3.36 | 3.36 | 3.360 | |
| H3 | 1 | 3.66 | 3.66 | 3.660 | |
| H4 | 1 | 3.67 | 3.67 | 3.670 | |
| H5 | 1 | 3.62 | 3.62 | 3.620 | |
| H61 | 1 | 3.98 | 3.98 | 3.980 | |
| H62 | 1 | 3.82 | 3.82 | 3.820 | |
| C1 | 1 | 105.0 | 105.0 | 105.000 | |
| C2 | 1 | 75.6 | 75.6 | 75.600 | |
| C3 | 1 | 76.8 | 76.8 | 76.800 | |
| C4 | 1 | 81.1 | 81.1 | 81.100 | |
| C5 | 1 | 77.5 | 77.5 | 77.500 | |
| C6 | 1 | 62.6 | 62.6 | 62.600 | |
| GLZ | H | 1 | 8.06 | 8.06 | 8.060 | |
| CA | 1 | 46.93 | 46.93 | 46.930 | |
| N | 1 | 114.56 | 114.56 | 114.560 | |
| GM1 | H | 1 | 8.12 | 8.12 | 8.120 | |
| H21 | 1 | 3.62 | 3.62 | 3.620 | |
| H22 | 1 | 3.69 | 3.69 | 3.690 | |
| HA2 | 1 | 3.95 | 3.95 | 3.950 | |
| HA3 | 1 | 3.81 | 3.81 | 3.810 | |
| HN11 | 1 | 7.77 | 7.77 | 7.770 | |
| NH21 | 1 | 7.26 | 7.26 | 7.260 | |
| NH22 | 1 | 6.86 | 6.86 | 6.860 | |
| GMP | H1' | 1 | 5.511 | 5.511 | 5.511 | |
| H8 | 1 | 8.141 | 8.141 | 8.141 | |
| GN1 | H1 | 4 | 4.97 | 5.015 | 4.989 | 0.020 |
| H3 | 4 | 3.8857 | 3.9884 | 3.937 | 0.059 |
| H4 | 4 | 3.721 | 3.9395 | 3.828 | 0.120 |
| H8 | 5 | 2.0309 | 2.0613 | 2.052 | 0.012 |
| C1 | 4 | 79.044 | 79.13 | 79.066 | 0.043 |
| C3 | 4 | 72.110 | 72.207 | 72.159 | 0.056 |
| C4 | 4 | 82.071 | 82.61 | 82.321 | 0.290 |
| C7 | 4 | 175.59 | 175.59 | 175.590 | 0.000 |
| C8 | 5 | 22.187 | 24.3366 | 22.617 | 0.961 |
| GN2 | H1 | 4 | 4.671 | 4.7412 | 4.702 | 0.029 |
| H4 | 4 | 2.938 | 3.0351 | 2.983 | 0.041 |
| H8 | 5 | 2.113 | 2.1619 | 2.152 | 0.022 |
| C1 | 4 | 103.06 | 103.36 | 103.255 | 0.142 |
| C4 | 4 | 83.31 | 83.438 | 83.384 | 0.064 |
| C7 | 4 | 174.39 | 174.45 | 174.420 | 0.035 |
| C8 | 5 | 22.738 | 24.8054 | 23.162 | 0.919 |
| N | 4 | 122.18 | 122.28 | 122.230 | 0.058 |
| NH | 4 | 8.0806 | 8.1106 | 8.096 | 0.017 |
| GN5 | H1 | 8 | 3.225 | 4.8781 | 4.185 | 0.744 |
| H3 | 4 | 3.2942 | 3.7977 | 3.546 | 0.291 |
| H4 | 6 | 3.4751 | 3.9493 | 3.765 | 0.227 |
| H5 | 8 | 2.188 | 3.9493 | 3.016 | 0.877 |
| H8 | 9 | 2.1299 | 2.2062 | 2.167 | 0.037 |
| C1 | 8 | 98.478 | 101.21 | 100.193 | 1.200 |
| C3 | 4 | 71.328 | 72.891 | 72.110 | 0.902 |
| C4 | 6 | 68.106 | 75.625 | 71.947 | 3.365 |
| C5 | 8 | 74.161 | 79.141 | 76.290 | 1.955 |
| C7 | 8 | 174.89 | 175.04 | 174.973 | 0.069 |
| C8 | 9 | 22.656 | 25.0007 | 23.139 | 0.742 |
| N | 8 | 120.84 | 121.90 | 121.418 | 0.521 |
| NH | 8 | 8.0206 | 8.3756 | 8.224 | 0.147 |
| GN6 | H8 | 1 | 2.1658 | 2.1658 | 2.166 | |
| C8 | 1 | 25.3132 | 25.3132 | 25.313 | |
| GND | HA | 1 | 4.144 | 4.144 | 4.144 | |
| HB1 | 1 | 1.62 | 1.62 | 1.620 | |
| HB2 | 1 | 2.204 | 2.204 | 2.204 | |
| HG1 | 1 | 2.212 | 2.212 | 2.212 | |
| HG2 | 1 | 2.092 | 2.092 | 2.092 | |
| HH21 | 1 | 7.472 | 7.472 | 7.472 | |
| HH22 | 1 | 6.773 | 6.773 | 6.773 | |
| NH1 | 1 | 7.314 | 7.314 | 7.314 | |
| GNG | H1 | 2 | 11.566 | 11.590 | 11.578 | 0.017 |
| H1' | 3 | 5.917 | 6.048 | 6.002 | 0.074 |
| H2' | 2 | 2.537 | 2.899 | 2.718 | 0.256 |
| H2'' | 2 | 2.817 | 3.129 | 2.973 | 0.221 |
| H2'1 | 1 | 2.605 | 2.605 | 2.605 | |
| H2'2 | 1 | 2.585 | 2.585 | 2.585 | |
| H3' | 3 | 4.808 | 4.984 | 4.919 | 0.097 |
| H4' | 1 | 4.185 | 4.185 | 4.185 | |
| H5'1 | 1 | 3.740 | 3.740 | 3.740 | |
| H5'2 | 1 | 3.727 | 3.727 | 3.727 | |
| H8 | 3 | 7.316 | 7.802 | 7.506 | 0.260 |
| C8 | 2 | 140.186 | 140.590 | 140.388 | 0.286 |
| GNP | H1 | 4 | 12.985 | 13.068 | 13.044 | 0.040 |
| H1' | 5 | 5.866 | 6.106 | 5.993 | 0.092 |
| H2' | 2 | 4.582 | 4.904 | 4.743 | 0.228 |
| H21 | 4 | 6.277 | 6.351 | 6.299 | 0.035 |
| H22 | 4 | 6.277 | 6.351 | 6.299 | 0.035 |
| H3' | 2 | 4.349 | 4.722 | 4.536 | 0.264 |
| H5'2 | 1 | 1.482 | 1.482 | 1.482 | |
| H8 | 4 | 7.871 | 8.091 | 7.973 | 0.097 |
| HN1 | 3 | 10.733 | 13.249 | 12.231 | 1.325 |
| HN21 | 2 | 6.635 | 12.781 | 9.708 | 4.346 |
| HN22 | 2 | 6.167 | 12.781 | 9.474 | 4.677 |
| GPR | HA | 2 | 4.546 | 4.568 | 4.557 | 0.016 |
| HB2 | 1 | 2.697 | 2.697 | 2.697 | |
| HB3 | 1 | 2.079 | 2.079 | 2.079 | |
| HD2 | 2 | 3.882 | 3.969 | 3.926 | 0.062 |
| HD3 | 2 | 3.499 | 3.603 | 3.551 | 0.074 |
| HG11 | 1 | 2.035 | 2.035 | 2.035 | |
| HG12 | 1 | 2.035 | 2.035 | 2.035 | |
| QB | 1 | 2.495 | 2.495 | 2.495 | |
| GS | H1' | 4 | 5.726 | 6.12 | 5.910 | 0.171 |
| H2' | 4 | 2.332 | 2.599 | 2.493 | 0.117 |
| H3' | 4 | 4.943 | 5.022 | 4.981 | 0.036 |
| H4' | 2 | 4.405 | 4.436 | 4.421 | 0.022 |
| H5' | 2 | 4.236 | 4.252 | 4.244 | 0.011 |
| H8 | 3 | 7.943 | 8.017 | 7.968 | 0.043 |
| HN1 | 2 | 13.02 | 13.263 | 13.142 | 0.172 |
| P | 4 | 4.508 | 5.239 | 4.894 | 0.366 |
| GSH | HA1 | 1 | 3.32 | 3.32 | 3.320 | |
| HA2 | 1 | 5.00 | 5.00 | 5.000 | |
| HA31 | 1 | 3.60 | 3.60 | 3.600 | |
| HA32 | 1 | 4.00 | 4.00 | 4.000 | |
| HB11 | 1 | 1.90 | 1.90 | 1.900 | |
| HB12 | 1 | 0.65 | 0.65 | 0.650 | |
| HB21 | 1 | 2.97 | 2.97 | 2.970 | |
| HB22 | 1 | 4.04 | 4.04 | 4.040 | |
| HG11 | 1 | 2.67 | 2.67 | 2.670 | |
| HG12 | 1 | 2.35 | 2.35 | 2.350 | |
| HN2 | 1 | 9.58 | 9.58 | 9.580 | |
| HN3 | 1 | 8.65 | 8.65 | 8.650 | |
| GTP | H1 | 2 | 12.818 | 12.905 | 12.862 | 0.062 |
| H1' | 4 | 3.871 | 5.957 | 5.284 | 0.954 |
| H2' | 3 | 4.042 | 4.984 | 4.583 | 0.486 |
| H21 | 2 | 9.171 | 9.288 | 9.230 | 0.083 |
| H22 | 2 | 8.053 | 8.366 | 8.210 | 0.221 |
| H3' | 4 | 4.269 | 4.786 | 4.573 | 0.224 |
| H4' | 4 | 3.642 | 4.473 | 4.189 | 0.375 |
| H5 | 1 | 4.214 | 4.214 | 4.214 | |
| H5' | 3 | 3.884 | 4.612 | 4.256 | 0.364 |
| H5'' | 3 | 3.650 | 4.342 | 4.058 | 0.362 |
| H8 | 4 | 7.536 | 8.143 | 7.826 | 0.312 |
| HN1 | 1 | 10.767 | 10.767 | 10.767 | |
| C1' | 3 | 90.508 | 91.289 | 90.965 | 0.407 |
| C2' | 3 | 75.699 | 76.718 | 76.097 | 0.545 |
| C3' | 3 | 69.815 | 75.499 | 72.554 | 2.848 |
| C4' | 3 | 81.444 | 84.399 | 83.392 | 1.688 |
| C5' | 3 | 64.182 | 67.699 | 66.325 | 1.880 |
| C8 | 3 | 138.404 | 139.599 | 139.079 | 0.613 |
| N1 | 2 | 146.670 | 147.285 | 146.978 | 0.435 |
| N2 | 2 | 80.808 | 82.361 | 81.585 | 1.098 |
| N3 | 2 | 163.551 | 163.688 | 163.620 | 0.097 |
| N7 | 2 | 232.070 | 232.174 | 232.122 | 0.074 |
| N9 | 2 | 169.668 | 172.234 | 170.951 | 1.814 |
| GXL | H1 | 2 | 5.030 | 5.340 | 5.185 | 0.219 |
| H2 | 2 | 3.789 | 3.833 | 3.811 | 0.031 |
| H3 | 2 | 3.676 | 3.972 | 3.824 | 0.209 |
| H4 | 2 | 3.813 | 3.859 | 3.836 | 0.033 |
| H5 | 2 | 4.212 | 4.240 | 4.226 | 0.020 |
| H6C1 | 2 | 3.674 | 3.771 | 3.723 | 0.069 |
| H6C2 | 2 | 3.674 | 3.681 | 3.678 | 0.005 |
| C1 | 2 | 101.240 | 102.326 | 101.783 | 0.768 |
| C2 | 2 | 70.924 | 70.990 | 70.957 | 0.047 |
| C3 | 2 | 71.588 | 71.840 | 71.714 | 0.178 |
| C4 | 1 | 72.194 | 72.194 | 72.194 | |
| C5 | 2 | 72.918 | 73.234 | 73.076 | 0.223 |
| C6 | 2 | 63.005 | 64.315 | 63.660 | 0.926 |
| GYC | H | 2 | 7.321 | 7.436 | 7.379 | 0.081 |
| CA | 2 | 48.518 | 49.362 | 48.940 | 0.597 |
| CB | 2 | 24.75 | 25.808 | 25.279 | 0.748 |
| N | 2 | 113.537 | 115.672 | 114.605 | 1.510 |
| H00 | HA1 | 1 | 2.53 | 2.53 | 2.530 | |
| HA2 | 1 | 2.74 | 2.74 | 2.740 | |
| HB1 | 1 | 1.95 | 1.95 | 1.950 | |
| HB2 | 1 | 2.08 | 2.08 | 2.080 | |
| HG1 | 1 | 2.27 | 2.27 | 2.270 | |
| HG2 | 1 | 2.41 | 2.41 | 2.410 | |
| H2U | H1' | 1 | 5.587 | 5.587 | 5.587 | |
| H2' | 1 | 3.978 | 3.978 | 3.978 | |
| H3 | 1 | 9.97 | 9.97 | 9.970 | |
| H3' | 1 | 4.265 | 4.265 | 4.265 | |
| H4' | 1 | 4.021 | 4.021 | 4.021 | |
| H5 | 1 | 3.75 | 3.75 | 3.750 | |
| H5' | 1 | 3.758 | 3.758 | 3.758 | |
| H5'' | 1 | 3.685 | 3.685 | 3.685 | |
| H51 | 1 | 2.450 | 2.450 | 2.450 | |
| H6 | 1 | 2.87 | 2.87 | 2.870 | |
| H61 | 1 | 3.233 | 3.233 | 3.233 | |
| C1' | 1 | 86.007 | 86.007 | 86.007 | |
| C2' | 1 | 69.138 | 69.138 | 69.138 | |
| C3' | 1 | 74.946 | 74.946 | 74.946 | |
| C4' | 1 | 81.380 | 81.380 | 81.380 | |
| C5 | 1 | 38.9 | 38.9 | 38.900 | |
| C5' | 1 | 65.310 | 65.310 | 65.310 | |
| C6 | 1 | 33 | 33 | 33.000 | |
| N3 | 1 | 151.8 | 151.8 | 151.800 | |
| H9C | H1 | 1 | 8.831 | 8.831 | 8.831 | |
| H10 | 1 | 8.831 | 8.831 | 8.831 | |
| H13 | 1 | 8.831 | 8.831 | 8.831 | |
| H14 | 1 | 7.663 | 7.663 | 7.663 | |
| H15 | 1 | 8.544 | 8.544 | 8.544 | |
| H17 | 1 | 7.606 | 7.606 | 7.606 | |
| H18 | 1 | 7.606 | 7.606 | 7.606 | |
| H2 | 1 | 7.663 | 7.663 | 7.663 | |
| H20 | 1 | 8.544 | 8.544 | 8.544 | |
| H21 | 1 | 7.663 | 7.663 | 7.663 | |
| H22 | 1 | 8.831 | 8.831 | 8.831 | |
| H3 | 1 | 8.544 | 8.544 | 8.544 | |
| H5 | 1 | 7.606 | 7.606 | 7.606 | |
| H6 | 1 | 7.606 | 7.606 | 7.606 | |
| H8 | 1 | 8.544 | 8.544 | 8.544 | |
| H9 | 1 | 7.663 | 7.663 | 7.663 | |
| HAL | HA | 2 | 6.30 | 6.30 | 6.300 | 0.000 |
| CA | 2 | 53.60 | 53.60 | 53.600 | 0.000 |
| HCS | H | 3 | 7.610 | 8.380 | 8.095 | 0.422 |
| HA | 1 | 4.353 | 4.353 | 4.353 | |
| HB2 | 2 | 1.912 | 2.000 | 1.956 | 0.062 |
| HB3 | 1 | 1.963 | 1.963 | 1.963 | |
| HCA | 2 | 4.400 | 4.404 | 4.402 | 0.003 |
| HG2 | 2 | 2.485 | 2.712 | 2.599 | 0.161 |
| HG3 | 2 | 2.557 | 2.642 | 2.600 | 0.060 |
| HE1 | H | 1 | 9.113 | 9.113 | 9.113 | |
| HA | 1 | 6.064 | 6.064 | 6.064 | |
| HB2 | 1 | 3.713 | 3.713 | 3.713 | |
| HB3 | 1 | 3.457 | 3.457 | 3.457 | |
| HD2 | 1 | 7.619 | 7.619 | 7.619 | |
| HE1 | 1 | 7.373 | 7.373 | 7.373 | |
| CA | 1 | 58.668 | 58.668 | 58.668 | |
| CB | 1 | 32.486 | 32.486 | 32.486 | |
| CD2 | 1 | 118.940 | 118.940 | 118.940 | |
| CE1 | 1 | 137.120 | 137.120 | 137.120 | |
| N | 1 | 118.187 | 118.187 | 118.187 | |
| HEB | HAA1 | 2 | 3.52 | 14.24 | 8.880 | 7.580 |
| HAA2 | 2 | 2.63 | 5.63 | 4.130 | 2.121 |
| HAB | 2 | 3.93 | 6.65 | 5.290 | 1.923 |
| HAB2 | 1 | 2.75 | 2.75 | 2.750 | |
| HAC | 3 | 6.67 | 8.02 | 7.443 | 0.696 |
| HAD1 | 2 | 8.40 | 13.05 | 10.725 | 3.288 |
| HAD2 | 2 | 7.75 | 12.27 | 10.010 | 3.196 |
| HBA1 | 2 | -0.11 | 1.11 | 0.500 | 0.863 |
| HBA2 | 2 | -0.57 | 0.20 | -0.185 | 0.544 |
| HBB1 | 3 | 0.82 | 3.44 | 2.167 | 1.312 |
| HBB2 | 3 | 0.82 | 3.44 | 2.167 | 1.312 |
| HBB3 | 3 | 0.82 | 3.44 | 2.167 | 1.312 |
| HBC1 | 3 | -2.04 | 6.06 | 1.710 | 4.083 |
| HBC2 | 3 | -2.44 | 5.58 | 1.773 | 4.025 |
| HBD1 | 2 | 0.46 | 1.38 | 0.920 | 0.651 |
| HBD2 | 2 | 0.75 | 1.12 | 0.935 | 0.262 |
| HHA | 3 | -2.30 | 9.57 | 2.417 | 6.299 |
| HHB | 3 | 0.61 | 9.37 | 4.063 | 4.665 |
| HHC | 3 | -3.22 | 9.11 | 2.317 | 6.260 |
| HHD | 3 | -1.26 | 9.06 | 2.957 | 5.413 |
| HMA1 | 3 | 3.18 | 13.27 | 8.797 | 5.141 |
| HMA2 | 3 | 3.18 | 13.27 | 8.797 | 5.141 |
| HMA3 | 3 | 3.18 | 13.27 | 8.797 | 5.141 |
| HMB1 | 3 | 3.22 | 11.00 | 7.730 | 4.036 |
| HMB2 | 3 | 3.22 | 11.00 | 7.730 | 4.036 |
| HMB3 | 3 | 3.22 | 11.00 | 7.730 | 4.036 |
| HMC1 | 3 | 3.40 | 15.70 | 10.383 | 6.317 |
| HMC2 | 3 | 3.40 | 15.70 | 10.383 | 6.317 |
| HMC3 | 3 | 3.40 | 15.70 | 10.383 | 6.317 |
| HMD1 | 3 | 2.67 | 19.41 | 11.730 | 8.455 |
| HMD2 | 3 | 2.67 | 19.41 | 11.730 | 8.455 |
| HMD3 | 3 | 2.67 | 19.41 | 11.730 | 8.455 |
| HEC | HA | 1 | 10.298 | 10.298 | 10.298 | |
| HA62 | 1 | 4.152 | 4.152 | 4.152 | |
| HA63 | 1 | 4.446 | 4.446 | 4.446 | |
| HA72 | 1 | 2.693 | 2.693 | 2.693 | |
| HA73 | 1 | 4.114 | 4.114 | 4.114 | |
| HAA1 | 32 | -2.66 | 19.883 | 6.617 | 5.727 |
| HAA2 | 32 | -3.280 | 14.49 | 5.707 | 3.595 |
| HAB | 41 | -2.546 | 6.86 | 1.653 | 3.097 |
| HAC | 40 | -4.323 | 6.55 | 1.676 | 3.400 |
| HAD1 | 29 | -3.96 | 17.774 | 4.579 | 6.382 |
| HAD2 | 29 | -4.07 | 19.916 | 3.657 | 6.564 |
| HAM | 2 | 9.29 | 10.097 | 9.694 | 0.571 |
| HB2 | 1 | 9.61 | 9.61 | 9.610 | |
| HB3 | 1 | 11.494 | 11.494 | 11.494 | |
| HB62 | 1 | 2.887 | 2.887 | 2.887 | |
| HB63 | 1 | 3.241 | 3.241 | 3.241 | |
| HB72 | 1 | 2.014 | 2.014 | 2.014 | |
| HB73 | 1 | 3.119 | 3.119 | 3.119 | |
| HBA1 | 31 | -3.61 | 3.46 | 1.245 | 1.960 |
| HBA2 | 31 | -3.77 | 3.62 | 1.073 | 2.071 |
| HBB | 24 | -3.68 | 2.95 | 0.045 | 1.997 |
| HBB1 | 16 | -2.552 | 2.048 | -0.121 | 1.893 |
| HBB2 | 12 | -2.552 | 2.034 | -0.394 | 1.865 |
| HBB3 | 9 | -2.552 | 2.034 | -0.692 | 1.655 |
| HBC | 23 | -2.36 | 2.98 | 0.521 | 1.776 |
| HBC1 | 14 | -3.987 | 2.934 | 0.616 | 2.045 |
| HBC2 | 10 | -1.855 | 2.934 | 0.954 | 1.665 |
| HBC3 | 10 | -1.855 | 2.934 | 0.954 | 1.665 |
| HBD1 | 30 | -1.753 | 4.239 | 1.283 | 1.677 |
| HBD2 | 29 | -1.27 | 3.947 | 0.981 | 1.656 |
| HBM | 2 | 9.417 | 9.62 | 9.519 | 0.144 |
| HDM | 2 | 9.02 | 9.334 | 9.177 | 0.222 |
| HGM | 2 | 9.588 | 9.59 | 9.589 | 0.001 |
| HHA | 37 | -1.675 | 12.46 | 6.407 | 4.722 |
| HHB | 37 | -3.60 | 10.33 | 3.664 | 5.063 |
| HHC | 38 | -3.913 | 12.59 | 6.265 | 5.303 |
| HHD | 41 | -6.37 | 11.378 | 4.473 | 5.614 |
| HM1 | 1 | 3.638 | 3.638 | 3.638 | |
| HM3 | 5 | 4.074 | 23.08 | 11.293 | 7.040 |
| HM5 | 1 | 3.197 | 3.197 | 3.197 | |
| HM8 | 1 | 3.024 | 3.024 | 3.024 | |
| HMA | 24 | -3.93 | 32.43 | 13.881 | 13.693 |
| HMA1 | 15 | -0.841 | 36.405 | 16.910 | 13.131 |
| HMA2 | 11 | -0.841 | 36.405 | 19.904 | 13.680 |
| HMA3 | 11 | -0.841 | 36.405 | 19.904 | 13.680 |
| HMB | 24 | 3.18 | 19.16 | 10.329 | 6.411 |
| HMB1 | 17 | -1.915 | 18.54 | 10.544 | 6.204 |
| HMB2 | 13 | -1.915 | 18.54 | 10.094 | 6.422 |
| HMB3 | 13 | -1.915 | 18.54 | 10.094 | 6.422 |
| HMC | 19 | 3.02 | 32.27 | 9.817 | 7.977 |
| HMC1 | 16 | 0.476 | 33.734 | 15.469 | 10.886 |
| HMC2 | 12 | 0.476 | 33.734 | 17.074 | 11.853 |
| HMC3 | 12 | 0.476 | 33.734 | 17.074 | 11.853 |
| HMD | 24 | 3.07 | 20.95 | 11.247 | 7.161 |
| HMD1 | 16 | 3.22 | 23.24 | 13.603 | 7.166 |
| HMD2 | 12 | 3.32 | 23.24 | 13.606 | 7.378 |
| HMD3 | 12 | 3.32 | 23.24 | 13.606 | 7.378 |
| HP61 | 1 | 3.46 | 3.46 | 3.460 | |
| HP62 | 1 | 4.17 | 4.17 | 4.170 | |
| HP64 | 1 | 3.93 | 3.93 | 3.930 | |
| HP71 | 1 | 4.14 | 4.14 | 4.140 | |
| HP72 | 1 | 3.63 | 3.63 | 3.630 | |
| HT2 | 1 | 1.141 | 1.141 | 1.141 | |
| HT2A | 2 | 5.20 | 5.479 | 5.340 | 0.197 |
| HT4 | 1 | 2.500 | 2.500 | 2.500 | |
| HT4A | 2 | 6.195 | 6.36 | 6.278 | 0.117 |
| 1HAA | 5 | 0.823 | 12.378 | 5.358 | 4.240 |
| 1HAD | 6 | 1.442 | 17.92 | 6.457 | 5.909 |
| 1HBA | 5 | -1.215 | 4.08 | 1.219 | 2.340 |
| 1HBB | 2 | 5.36 | 5.36 | 5.360 | 0.000 |
| 1HBC | 2 | 6.38 | 6.40 | 6.390 | 0.014 |
| 1HBD | 6 | -1.446 | 4.68 | 1.273 | 2.305 |
| 1HMA | 4 | 3.36 | 44.49 | 23.350 | 23.102 |
| 1HMB | 4 | 3.52 | 9.87 | 6.425 | 3.383 |
| 1HMC | 4 | 4.32 | 38.22 | 20.820 | 19.056 |
| 1HMD | 4 | 3.38 | 15.79 | 9.190 | 6.734 |
| 2HAA | 4 | 3.119 | 6.802 | 4.105 | 1.800 |
| 2HAD | 4 | 1.765 | 17.683 | 7.466 | 7.071 |
| 2HBA | 4 | -1.383 | 3.79 | 0.387 | 2.381 |
| 2HBB | 2 | 5.36 | 5.36 | 5.360 | 0.000 |
| 2HBC | 2 | 6.38 | 6.40 | 6.390 | 0.014 |
| 2HBD | 3 | -1.147 | 0.108 | -0.711 | 0.710 |
| 2HMA | 4 | 3.36 | 44.49 | 23.350 | 23.102 |
| 2HMB | 4 | 3.52 | 9.87 | 6.425 | 3.383 |
| 2HMC | 4 | 4.32 | 38.22 | 20.820 | 19.056 |
| 2HMD | 4 | 3.38 | 15.79 | 9.190 | 6.734 |
| 3HBC | 2 | 6.38 | 6.40 | 6.390 | 0.014 |
| 3HMA | 4 | 3.36 | 44.49 | 23.350 | 23.102 |
| 3HMB | 4 | 3.52 | 9.87 | 6.425 | 3.383 |
| 3HMC | 4 | 4.32 | 38.22 | 20.820 | 19.056 |
| 3HMD | 4 | 3.38 | 15.79 | 9.190 | 6.734 |
| CAA | 2 | -21.7 | 24.628 | 1.464 | 32.759 |
| CAB | 2 | 5.3 | 35.982 | 20.641 | 21.695 |
| CAC | 1 | 39.69 | 39.69 | 39.690 | |
| CAD | 2 | -4.0 | 24.576 | 10.288 | 20.206 |
| CBA | 2 | 44.845 | 111.8 | 78.323 | 47.344 |
| CBB | 2 | 26.263 | 41.2 | 33.732 | 10.562 |
| CBC | 2 | 22.395 | 90.1 | 56.248 | 47.875 |
| CBD | 2 | 44.055 | 82.0 | 63.028 | 26.831 |
| CHA | 1 | 98.044 | 98.044 | 98.044 | |
| CHB | 1 | 98.033 | 98.033 | 98.033 | |
| CHC | 1 | 99.366 | 99.366 | 99.366 | |
| CHD | 1 | 99.285 | 99.285 | 99.285 | |
| CMA | 1 | 13.043 | 13.043 | 13.043 | |
| CMB | 2 | -29.6 | 15.285 | -7.158 | 31.738 |
| CMC | 1 | 15.108 | 15.108 | 15.108 | |
| CMD | 2 | -32.8 | 15.055 | -8.873 | 33.839 |
| QM1 | 1 | 3.50 | 3.50 | 3.500 | |
| QM3 | 1 | 3.84 | 3.84 | 3.840 | |
| QM5 | 1 | 3.59 | 3.59 | 3.590 | |
| QM8 | 1 | 2.16 | 2.16 | 2.160 | |
| QT2 | 1 | 1.44 | 1.44 | 1.440 | |
| QT4 | 1 | 2.58 | 2.58 | 2.580 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| HEM | H | 4 | 6.137 | 7.978 | 7.016 | 0.774 |
| H2D | 1 | 12.38 | 12.38 | 12.380 | |
| HA | 4 | 3.972 | 4.540 | 4.337 | 0.250 |
| HA6 | 1 | 4.389 | 4.389 | 4.389 | |
| HA62 | 6 | 0.988 | 14.678 | 4.979 | 4.868 |
| HA63 | 6 | 4.130 | 22.341 | 8.038 | 7.267 |
| HA71 | 1 | 4.062 | 4.062 | 4.062 | |
| HA72 | 7 | -1.354 | 4.444 | 3.073 | 2.008 |
| HA73 | 6 | 3.351 | 5.233 | 4.190 | 0.634 |
| HAA | 12 | 2.615 | 9.674 | 4.375 | 1.796 |
| HAA1 | 16 | 0.00 | 13.58 | 5.450 | 3.829 |
| HAA2 | 17 | -1.02 | 19.14 | 5.158 | 5.109 |
| HAAA | 12 | 3.11 | 11.892 | 4.576 | 2.322 |
| HAB | 61 | -1.31 | 17.68 | 6.782 | 2.871 |
| HAB1 | 1 | 5.992 | 5.992 | 5.992 | |
| HAC | 61 | 2.17 | 8.290 | 6.352 | 0.796 |
| HAC1 | 1 | 6.210 | 6.210 | 6.210 | |
| HAD | 12 | 2.099 | 4.57 | 3.590 | 0.809 |
| HAD1 | 17 | -1.33 | 16.06 | 5.262 | 4.212 |
| HAD2 | 17 | -3.28 | 14.01 | 4.903 | 3.869 |
| HADA | 12 | 3.555 | 9.966 | 4.562 | 1.727 |
| HAM | 9 | -4.838 | 10.583 | 7.923 | 4.811 |
| HAP61 | 1 | 4.31 | 4.31 | 4.310 | |
| HAP62 | 1 | 3.85 | 3.85 | 3.850 | |
| HAP71 | 1 | 4.39 | 4.39 | 4.390 | |
| HAP72 | 1 | 4.49 | 4.49 | 4.490 | |
| HB2 | 4 | 1.452 | 3.718 | 2.486 | 0.934 |
| HB3 | 3 | 1.223 | 3.124 | 2.015 | 0.990 |
| HB62 | 6 | -2.747 | 3.119 | 0.635 | 2.490 |
| HB63 | 7 | -1.089 | 3.723 | 1.664 | 2.151 |
| HB64 | 1 | 2.580 | 2.580 | 2.580 | |
| HB72 | 6 | -2.307 | 3.242 | 0.985 | 2.373 |
| HB73 | 6 | -1.982 | 3.474 | 1.146 | 2.108 |
| HB74 | 1 | 3.001 | 3.001 | 3.001 | |
| HBA | 12 | 0.607 | 4.04 | 2.983 | 0.911 |
| HBA1 | 16 | -1.71 | 3.670 | 1.891 | 1.642 |
| HBA2 | 14 | -1.22 | 3.664 | 1.697 | 1.739 |
| HBAA | 10 | 0.369 | 4.395 | 2.933 | 1.014 |
| HBB | 49 | -4.54 | 5.380 | 1.778 | 1.363 |
| HBB1 | 11 | -5.31 | 5.799 | 0.899 | 3.911 |
| HBB2 | 10 | -5.8 | 5.595 | 1.062 | 4.239 |
| HBB3 | 1 | 1.908 | 1.908 | 1.908 | |
| HBBA | 25 | -5.15 | 5.080 | 1.831 | 1.640 |
| HBBB | 3 | 1.935 | 2.681 | 2.267 | 0.380 |
| HBC | 49 | -1.67 | 6.030 | 2.099 | 1.066 |
| HBC1 | 11 | -1.67 | 5.990 | 2.774 | 2.369 |
| HBC2 | 10 | -1.96 | 6.142 | 2.554 | 2.610 |
| HBC3 | 1 | 2.446 | 2.446 | 2.446 | |
| HBCA | 25 | -2.14 | 5.920 | 2.041 | 1.318 |
| HBCB | 3 | 1.339 | 2.804 | 1.870 | 0.811 |
| HBD | 12 | -0.886 | 3.51 | 2.650 | 1.153 |
| HBD1 | 10 | 1.26 | 3.394 | 2.737 | 0.586 |
| HBD2 | 11 | 0.84 | 3.830 | 3.021 | 0.840 |
| HBDA | 12 | 2.551 | 4.473 | 3.380 | 0.557 |
| HBM | 10 | -1.994 | 9.840 | 7.355 | 4.378 |
| HBP63 | 1 | 3.07 | 3.07 | 3.070 | |
| HBP64 | 1 | 2.82 | 2.82 | 2.820 | |
| HBP73 | 1 | 3.17 | 3.17 | 3.170 | |
| HBP74 | 1 | 2.94 | 2.94 | 2.940 | |
| HDM | 12 | -1.039 | 10.232 | 7.455 | 3.828 |
| HGM | 10 | -1.533 | 9.58 | 7.991 | 3.524 |
| HHA | 56 | 9.17 | 9.90 | 9.433 | 0.140 |
| HHA1 | 1 | 9.277 | 9.277 | 9.277 | |
| HHB | 60 | -6.06 | 10.255 | 8.843 | 3.232 |
| HHB1 | 1 | 9.178 | 9.178 | 9.178 | |
| HHC | 58 | -1.81 | 10.632 | 9.133 | 1.837 |
| HHC1 | 1 | 9.776 | 9.776 | 9.776 | |
| HHD | 56 | 0.09 | 9.895 | 9.216 | 1.312 |
| HHD1 | 1 | 9.311 | 9.311 | 9.311 | |
| HM1 | 1 | 3.403 | 3.403 | 3.403 | |
| HM3 | 1 | 3.735 | 3.735 | 3.735 | |
| HM5 | 1 | 3.342 | 3.342 | 3.342 | |
| HM8 | 1 | 2.057 | 2.057 | 2.057 | |
| HMA | 50 | 2.10 | 35.30 | 5.246 | 6.812 |
| HMA1 | 12 | 3.305 | 35.74 | 11.872 | 11.247 |
| HMA2 | 7 | 3.305 | 9.7 | 4.880 | 2.491 |
| HMA3 | 7 | 3.305 | 9.7 | 4.880 | 2.491 |
| HMAA | 24 | 3.013 | 25.918 | 4.645 | 4.664 |
| HMAB | 24 | 3.013 | 25.918 | 4.645 | 4.664 |
| HMB | 50 | 2.59 | 15.615 | 4.504 | 2.723 |
| HMB1 | 9 | 3.523 | 16.52 | 8.736 | 5.269 |
| HMB2 | 6 | 3.523 | 16.52 | 7.475 | 5.806 |
| HMB3 | 6 | 3.523 | 16.52 | 7.475 | 5.806 |
| HMBA | 24 | 3.167 | 15.615 | 4.682 | 3.005 |
| HMBB | 24 | 3.167 | 15.615 | 4.682 | 3.005 |
| HMC | 50 | 2.816 | 34.10 | 5.250 | 6.506 |
| HMC1 | 12 | 2.978 | 32.44 | 9.204 | 8.468 |
| HMC2 | 7 | 2.978 | 14.39 | 5.627 | 4.159 |
| HMC3 | 7 | 2.978 | 14.39 | 5.627 | 4.159 |
| HMCA | 24 | 2.816 | 22.968 | 4.799 | 4.486 |
| HMCB | 24 | 2.816 | 22.968 | 4.799 | 4.486 |
| HMD | 50 | 2.564 | 21.27 | 4.444 | 3.946 |
| HMD1 | 12 | 2.507 | 24.27 | 10.865 | 8.791 |
| HMD2 | 7 | 2.507 | 24.27 | 8.056 | 8.608 |
| HMD3 | 7 | 2.507 | 24.27 | 8.056 | 8.608 |
| HMDA | 24 | 2.672 | 18.545 | 4.395 | 3.860 |
| HMDB | 24 | 2.672 | 18.545 | 4.395 | 3.860 |
| HT2 | 1 | 1.380 | 1.380 | 1.380 | |
| HT2A | 10 | -1.372 | 7.292 | 4.776 | 2.900 |
| HT4 | 1 | 2.461 | 2.461 | 2.461 | |
| HT4A | 10 | -4.161 | 6.551 | 4.655 | 3.680 |
| 1HAD | 1 | 3.58 | 3.58 | 3.580 | |
| 1HBB | 1 | 2.47 | 2.47 | 2.470 | |
| 1HBC | 1 | 2.44 | 2.44 | 2.440 | |
| 1HMA | 1 | 2.93 | 2.93 | 2.930 | |
| 1HMB | 1 | 3.70 | 3.70 | 3.700 | |
| 1HMC | 1 | 3.64 | 3.64 | 3.640 | |
| 1HMD | 1 | 3.39 | 3.39 | 3.390 | |
| 2HAD | 1 | 3.58 | 3.58 | 3.580 | |
| 2HBB | 1 | 2.47 | 2.47 | 2.470 | |
| 2HBC | 1 | 2.44 | 2.44 | 2.440 | |
| 2HMA | 1 | 2.93 | 2.93 | 2.930 | |
| 2HMB | 1 | 3.70 | 3.70 | 3.700 | |
| 2HMC | 1 | 3.64 | 3.64 | 3.640 | |
| 2HMD | 1 | 3.39 | 3.39 | 3.390 | |
| 3HBC | 1 | 2.44 | 2.44 | 2.440 | |
| 3HMA | 1 | 2.93 | 2.93 | 2.930 | |
| 3HMB | 1 | 3.70 | 3.70 | 3.700 | |
| 3HMC | 1 | 3.64 | 3.64 | 3.640 | |
| 3HMD | 1 | 3.39 | 3.39 | 3.390 | |
| CAA | 6 | -29.6 | 24.9 | -2.639 | 22.815 |
| CAB | 5 | -20.944 | 36.2 | 10.523 | 25.438 |
| CAC | 4 | -8.667 | 39.0 | 16.475 | 25.881 |
| CAD | 6 | -60.222 | 25.7 | -6.238 | 32.160 |
| CBA | 6 | 24.7 | 123.2 | 73.409 | 35.690 |
| CBB | 13 | 0.480 | 70.038 | 22.506 | 26.658 |
| CBC | 13 | 0.406 | 101.9 | 21.780 | 31.081 |
| CBD | 5 | 25.8 | 169.541 | 84.324 | 55.358 |
| CHA | 4 | -9.853 | 98.1 | 56.344 | 51.773 |
| CHB | 5 | 20.944 | 99.8 | 58.767 | 38.370 |
| CHC | 3 | 45.397 | 99.8 | 81.366 | 31.153 |
| CHD | 4 | 21.087 | 100.2 | 61.816 | 42.938 |
| CMA | 8 | -39.300 | 12.4 | -5.568 | 20.925 |
| CMB | 13 | -39.053 | 16.1 | -4.431 | 18.054 |
| CMC | 12 | -39.304 | 15.1 | -1.980 | 15.958 |
| CMD | 13 | -55.990 | 14.6 | -7.050 | 21.712 |
| QM1 | 7 | 3.30 | 19.945 | 8.489 | 6.595 |
| QM3 | 7 | 3.029 | 16.262 | 6.821 | 4.998 |
| QM5 | 7 | 2.825 | 25.009 | 9.843 | 8.743 |
| QM8 | 11 | 0.952 | 16.264 | 5.400 | 5.217 |
| QT2 | 7 | -1.921 | 2.475 | 1.418 | 1.497 |
| QT4 | 6 | -3.982 | 2.916 | 0.524 | 2.612 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| HHK | H | 1 | 7.911 | 7.911 | 7.911 | |
| HA | 1 | 4.269 | 4.269 | 4.269 | |
| HB2 | 1 | 1.454 | 1.454 | 1.454 | |
| HD1 | 1 | 1.342 | 1.342 | 1.342 | |
| HE1 | 1 | 2.994 | 2.994 | 2.994 | |
| HG2 | 1 | 1.191 | 1.191 | 1.191 | |
| HH1 | 1 | 7.611 | 7.611 | 7.611 | |
| HT1 | 1 | 3.032 | 3.032 | 3.032 | |
| HZ1 | 1 | 1.161 | 1.161 | 1.161 | |
| HIA | H | 1 | 8.41 | 8.41 | 8.410 | |
| HA | 1 | 4.56 | 4.56 | 4.560 | |
| HB2 | 1 | 3.25 | 3.25 | 3.250 | |
| HB3 | 1 | 3.15 | 3.15 | 3.150 | |
| HD2 | 1 | 8.64 | 8.64 | 8.640 | |
| HE1 | 1 | 7.37 | 7.37 | 7.370 | |
| HIE | H | 1 | 8.417 | 8.417 | 8.417 | |
| HA | 1 | 4.126 | 4.126 | 4.126 | |
| HB2 | 1 | 3.264 | 3.264 | 3.264 | |
| HB3 | 1 | 3.113 | 3.113 | 3.113 | |
| CA | 1 | 60.119 | 60.119 | 60.119 | |
| CB | 1 | 29.903 | 29.903 | 29.903 | |
| N | 1 | 117.457 | 117.457 | 117.457 | |
| HIX | H | 2 | 8.194 | 8.694 | 8.444 | 0.354 |
| HA | 3 | 4.616 | 5.097 | 4.794 | 0.264 |
| HB1 | 2 | 3.145 | 3.159 | 3.152 | 0.010 |
| HB2 | 3 | 3.374 | 3.425 | 3.398 | 0.026 |
| HB3 | 1 | 3.172 | 3.172 | 3.172 | |
| HD2 | 3 | 7.684 | 8.153 | 7.977 | 0.255 |
| CA | 1 | 55.924 | 55.924 | 55.924 | |
| CB | 2 | 29.077 | 29.349 | 29.213 | 0.192 |
| HMR | H | 2 | 6.835 | 7.813 | 7.324 | 0.692 |
| HA | 2 | 4.064 | 4.104 | 4.084 | 0.028 |
| HB2 | 2 | 1.498 | 1.572 | 1.535 | 0.052 |
| HB3 | 1 | 1.622 | 1.622 | 1.622 | |
| HC1 | 2 | 2.317 | 2.334 | 2.326 | 0.012 |
| HC2 | 1 | 2.433 | 2.433 | 2.433 | |
| HD2 | 2 | 3.074 | 3.122 | 3.098 | 0.034 |
| HG2 | 2 | 1.549 | 1.685 | 1.617 | 0.096 |
| HNE | H1 | 3 | 5.540 | 5.739 | 5.616 | 0.108 |
| H2 | 2 | 1.416 | 2.130 | 1.773 | 0.505 |
| H3 | 3 | 2.284 | 3.474 | 2.780 | 0.619 |
| H4 | 3 | 2.888 | 4.323 | 3.608 | 0.718 |
| H5C1 | 2 | 0.947 | 1.297 | 1.122 | 0.247 |
| H5C2 | 2 | 1.164 | 1.637 | 1.401 | 0.334 |
| H6C1 | 2 | 1.212 | 1.477 | 1.345 | 0.187 |
| H6C2 | 2 | 1.212 | 1.477 | 1.345 | 0.187 |
| H7C1 | 2 | 1.046 | 1.414 | 1.230 | 0.260 |
| H7C2 | 2 | 1.046 | 1.414 | 1.230 | 0.260 |
| H8C1 | 1 | 1.443 | 1.443 | 1.443 | |
| H8C2 | 1 | 1.443 | 1.443 | 1.443 | |
| H9C1 | 1 | 1.001 | 1.001 | 1.001 | |
| H9C2 | 1 | 1.001 | 1.001 | 1.001 | |
| H9C3 | 1 | 1.001 | 1.001 | 1.001 | |
| HOP | HA | 1 | 4.257 | 4.257 | 4.257 | |
| HB1 | 1 | 1.327 | 1.327 | 1.327 | |
| C | 1 | 179.193 | 179.193 | 179.193 | |
| CA | 1 | 69.006 | 69.006 | 69.006 | |
| CB | 1 | 21.217 | 21.217 | 21.217 | |
| HP6 | H201 | 2 | 3.47 | 3.55 | 3.510 | 0.057 |
| H202 | 2 | 3.62 | 3.88 | 3.750 | 0.184 |
| H211 | 2 | 1.18 | 1.23 | 1.205 | 0.035 |
| H212 | 2 | 1.18 | 1.42 | 1.300 | 0.170 |
| H221 | 2 | 0.86 | 1.09 | 0.975 | 0.163 |
| H222 | 2 | 0.86 | 1.09 | 0.975 | 0.163 |
| H231 | 2 | 0.95 | 1.01 | 0.980 | 0.042 |
| H232 | 2 | 0.95 | 1.01 | 0.980 | 0.042 |
| HSD | H | 2 | 10.857 | 11.7 | 11.279 | 0.596 |
| HA2 | 1 | 4.5 | 4.5 | 4.500 | |
| HA3 | 1 | 4.5 | 4.5 | 4.500 | |
| C | 1 | 177.337 | 177.337 | 177.337 | |
| CA | 1 | 77.285 | 77.285 | 77.285 | |
| N | 1 | 119.043 | 119.043 | 119.043 | |
| HSE | H | 1 | 12.4 | 12.4 | 12.400 | |
| HA | 2 | 5.0 | 5.4 | 5.200 | 0.283 |
| HB2 | 1 | 4.3 | 4.3 | 4.300 | |
| HB3 | 1 | 4.3 | 4.3 | 4.300 | |
| HD2 | 1 | 11.5 | 11.5 | 11.500 | |
| HE1 | 2 | 9.9 | 12.3 | 11.100 | 1.697 |
| HE2 | 2 | 12.8 | 13.5 | 13.150 | 0.495 |
| HSL | H | 2 | 8.219 | 8.722 | 8.471 | 0.356 |
| HA | 2 | 4.440 | 4.532 | 4.486 | 0.065 |
| HB1 | 1 | 4.227 | 4.227 | 4.227 | |
| HB2 | 2 | 2.390 | 4.227 | 3.309 | 1.299 |
| HB3 | 1 | 2.571 | 2.571 | 2.571 | |
| HG2 | 2 | 2.460 | 3.841 | 3.151 | 0.977 |
| HG3 | 2 | 2.207 | 3.841 | 3.024 | 1.155 |
| CB | 1 | 30.146 | 30.146 | 30.146 | |
| N | 1 | 112.928 | 112.928 | 112.928 | |
| HTM | H1' | 2 | 5.82 | 5.891 | 5.856 | 0.050 |
| H2'1 | 2 | 2.043 | 2.31 | 2.177 | 0.189 |
| H2'2 | 2 | 2.31 | 2.355 | 2.333 | 0.032 |
| H3' | 1 | 4.632 | 4.632 | 4.632 | |
| H4' | 1 | 3.513 | 3.513 | 3.513 | |
| H6 | 1 | 7.36 | 7.36 | 7.360 | |
| HM51 | 4 | 1.551 | 1.602 | 1.589 | 0.026 |
| HM52 | 1 | 1.551 | 1.551 | 1.551 | |
| HM53 | 1 | 1.551 | 1.551 | 1.551 | |
| HN3 | 1 | 7.405 | 7.405 | 7.405 | |
| C1' | 1 | 85.79 | 85.79 | 85.790 | |
| C2' | 1 | 158.1 | 158.1 | 158.100 | |
| C3' | 1 | 76.64 | 76.64 | 76.640 | |
| C4' | 1 | 86.72 | 86.72 | 86.720 | |
| C5' | 1 | 61.32 | 61.32 | 61.320 | |
| C5M | 1 | 131.5 | 131.5 | 131.500 | |
| C6 | 1 | 136.5 | 136.5 | 136.500 | |
| HTS | H3 | 1 | 7.514 | 7.514 | 7.514 | |
| H4 | 1 | 6.817 | 6.817 | 6.817 | |
| H5 | 1 | 7.162 | 7.162 | 7.162 | |
| H6 | 1 | 6.937 | 6.937 | 6.937 | |
| HYN | H | 2 | 8.9 | 9.0 | 8.950 | 0.071 |
| HG1 | 1 | 8.4 | 8.4 | 8.400 | |
| HG2 | 1 | 6.1 | 6.1 | 6.100 | |
| C | 1 | 171.7 | 171.7 | 171.700 | |
| CA | 2 | 56.3 | 56.4 | 56.350 | 0.071 |
| CB | 2 | 75.3 | 76.1 | 75.700 | 0.566 |
| CG | 1 | 174.1 | 174.1 | 174.100 | |
| N | 2 | 110.7 | 112.9 | 111.800 | 1.556 |
| ND | 2 | 107.3 | 108.8 | 108.050 | 1.061 |
| HYP | HA | 99 | 3.922 | 5.18 | 4.550 | 0.185 |
| HB | 5 | 1.278 | 2.3700 | 2.134 | 0.479 |
| HB2 | 97 | 1.03 | 2.60 | 2.116 | 0.263 |
| HB3 | 95 | 1.17 | 2.546 | 2.131 | 0.229 |
| HBA | 1 | 2.3424 | 2.3424 | 2.342 | |
| HD | 3 | 3.6429 | 3.8612 | 3.721 | 0.121 |
| HD1 | 6 | 3.477 | 5.65 | 4.325 | 1.010 |
| HD2 | 13 | 3.515 | 4.360 | 3.742 | 0.219 |
| HD22 | 79 | 2.26 | 4.25 | 3.724 | 0.238 |
| HD23 | 78 | 3.150 | 4.193 | 3.748 | 0.189 |
| HD3 | 13 | 3.583 | 3.948 | 3.836 | 0.101 |
| HDA | 4 | 3.7563 | 3.8667 | 3.816 | 0.052 |
| HG | 84 | 1.957 | 5.18 | 4.359 | 0.622 |
| HG2 | 8 | 1.756 | 4.742 | 3.700 | 1.300 |
| HG3 | 4 | 1.752 | 4.720 | 2.682 | 1.376 |
| HN | 1 | 4.549 | 4.549 | 4.549 | |
| HOD1 | 3 | 2.0158 | 2.0681 | 2.033 | 0.030 |
| C | 8 | 173.610 | 177.173 | 175.860 | 1.353 |
| C2 | 1 | 63.289 | 63.289 | 63.289 | |
| C4 | 1 | 39.151 | 39.151 | 39.151 | |
| CA | 45 | 55.489 | 72.5243 | 62.469 | 2.648 |
| CB | 36 | 30.115 | 41.92 | 39.009 | 1.904 |
| CD | 39 | 50.5803 | 59.88 | 57.951 | 1.448 |
| CG | 32 | 27.4035 | 72.875 | 68.152 | 12.792 |
| N | 2 | 129.65 | 130.28 | 129.965 | 0.445 |
|
|
|
|
|
|
| I | H1 | 2 | 11.504 | 11.875 | 11.690 | 0.262 |
| H1' | 4 | 5.533 | 5.943 | 5.711 | 0.178 |
| H2 | 4 | 7.513 | 7.912 | 7.729 | 0.179 |
| H2' | 4 | 4.212 | 4.739 | 4.425 | 0.227 |
| H3' | 3 | 4.417 | 4.555 | 4.488 | 0.069 |
| H4' | 4 | 4.311 | 4.508 | 4.395 | 0.090 |
| H5'1 | 3 | 4.269 | 4.403 | 4.344 | 0.068 |
| H5'2 | 3 | 3.978 | 4.178 | 4.064 | 0.103 |
| H8 | 4 | 7.531 | 8.335 | 7.946 | 0.351 |
| C1' | 4 | 87.859 | 90.969 | 88.967 | 1.472 |
| C2 | 4 | 144.895 | 146.144 | 145.686 | 0.556 |
| C2' | 4 | 72.907 | 73.844 | 73.430 | 0.390 |
| C3' | 3 | 70.586 | 73.279 | 71.746 | 1.385 |
| C4' | 4 | 80.277 | 82.135 | 81.304 | 0.901 |
| C5' | 3 | 61.820 | 64.252 | 63.160 | 1.235 |
| C8 | 4 | 136.927 | 138.769 | 138.004 | 0.797 |
| N1 | 2 | 169.822 | 170.556 | 170.189 | 0.519 |
| I4G | HA2 | 3 | 4.039 | 4.338 | 4.213 | 0.155 |
| HA3 | 3 | 3.958 | 4.256 | 4.135 | 0.157 |
| HB | 1 | 3.262 | 3.262 | 3.262 | |
| HB2 | 2 | 3.272 | 3.421 | 3.347 | 0.105 |
| HB3 | 2 | 3.054 | 3.358 | 3.206 | 0.215 |
| HD | 2 | 0.845 | 0.898 | 0.872 | 0.037 |
| HD1 | 1 | 0.953 | 0.953 | 0.953 | |
| HD2 | 1 | 0.896 | 0.896 | 0.896 | |
| HG | 3 | 1.899 | 1.981 | 1.947 | 0.043 |
| CA | 3 | 53.213 | 53.969 | 53.565 | 0.381 |
| CB | 3 | 57.647 | 59.297 | 58.589 | 0.849 |
| CD1 | 2 | 22.141 | 22.448 | 22.295 | 0.217 |
| CD2 | 2 | 21.958 | 24.448 | 23.203 | 1.761 |
| CG | 1 | 30.152 | 30.152 | 30.152 | |
| IAM | H | 6 | 8.428 | 8.783 | 8.625 | 0.135 |
| HA | 6 | 4.391 | 4.576 | 4.467 | 0.079 |
| HB2 | 6 | 2.623 | 3.138 | 3.002 | 0.189 |
| HB3 | 6 | 2.660 | 3.060 | 2.794 | 0.147 |
| HD1 | 6 | 7.248 | 7.343 | 7.293 | 0.041 |
| HE1 | 6 | 7.301 | 7.329 | 7.316 | 0.011 |
| HH | 3 | 8.545 | 8.600 | 8.567 | 0.029 |
| HI | 6 | 3.124 | 3.163 | 3.140 | 0.015 |
| HK | 5 | 1.112 | 1.156 | 1.136 | 0.016 |
| HT | 5 | 3.996 | 4.032 | 4.020 | 0.015 |
| 1HK1 | 1 | 1.133 | 1.133 | 1.133 | |
| 1HT | 1 | 4.012 | 4.012 | 4.012 | |
| IAS | H | 4 | 7.6818 | 8.678 | 8.197 | 0.422 |
| HA | 4 | 4.132 | 4.812 | 4.506 | 0.280 |
| HB2 | 4 | 2.7581 | 3.145 | 2.916 | 0.169 |
| HB3 | 4 | 2.750 | 3.009 | 2.862 | 0.129 |
| C | 2 | 177.000 | 179.540 | 178.270 | 1.796 |
| CA | 2 | 52.250 | 54.787 | 53.519 | 1.794 |
| CB | 2 | 39.428 | 40.839 | 40.134 | 0.998 |
| CG | 2 | 175.510 | 176.530 | 176.020 | 0.721 |
| N | 2 | 119.335 | 124.220 | 121.778 | 3.454 |
| IG8 | HA1 | 5 | 2.61 | 2.82 | 2.738 | 0.079 |
| HA2 | 5 | 2.39 | 2.70 | 2.502 | 0.123 |
| HB | 4 | 3.96 | 4.18 | 4.068 | 0.119 |
| CA | 5 | 43.4 | 43.7 | 43.580 | 0.110 |
| CB | 4 | 68.2 | 68.6 | 68.375 | 0.171 |
| IGU | H1 | 1 | 11.29 | 11.29 | 11.290 | |
| H1' | 25 | 4.68 | 5.72 | 5.066 | 0.377 |
| H2 | 1 | 7.558 | 7.558 | 7.558 | |
| H2' | 25 | 2.241 | 2.8 | 2.587 | 0.212 |
| H2'' | 25 | 2.282 | 2.93 | 2.705 | 0.213 |
| H3' | 21 | 4.94 | 5.07 | 5.022 | 0.053 |
| H4' | 25 | 3.937 | 4.7 | 4.488 | 0.257 |
| H5' | 21 | 3.88 | 4.24 | 4.077 | 0.140 |
| H5'' | 21 | 3.97 | 4.32 | 4.198 | 0.139 |
| H61 | 16 | 10.17 | 10.36 | 10.275 | 0.071 |
| H62 | 16 | 5.87 | 7.08 | 6.415 | 0.483 |
| H8 | 25 | 7.696 | 8.21 | 8.055 | 0.155 |
| HN1 | 20 | 13.42 | 14.36 | 13.898 | 0.372 |
| HN61 | 5 | 5.87 | 7.35 | 6.602 | 0.628 |
| HN62 | 5 | 7.35 | 10.36 | 9.690 | 1.310 |
| C1' | 23 | 83.013 | 87.4 | 85.096 | 1.396 |
| C3' | 19 | 76.9 | 78.5 | 77.953 | 0.664 |
| C4' | 23 | 84.5 | 88.1 | 86.672 | 1.303 |
| C5' | 9 | 60.7 | 68.1 | 64.811 | 3.900 |
| C8 | 18 | 140.119 | 140.8 | 140.492 | 0.224 |
| IHP | H1 | 2 | 4.864 | 4.884 | 4.874 | 0.014 |
| H3 | 2 | 4.864 | 4.884 | 4.874 | 0.014 |
| H5 | 2 | 4.864 | 4.884 | 4.874 | 0.014 |
| IIL | H | 1 | 8.39 | 8.39 | 8.390 | |
| HA | 2 | 3.83 | 3.90 | 3.865 | 0.049 |
| HB | 2 | 1.47 | 1.98 | 1.725 | 0.361 |
| HD1 | 2 | 0.50 | 0.51 | 0.505 | 0.007 |
| HG12 | 2 | 1.02 | 1.50 | 1.260 | 0.339 |
| HG13 | 2 | 1.02 | 1.03 | 1.025 | 0.007 |
| HG2 | 2 | 0.64 | 0.68 | 0.660 | 0.028 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| IMD | HD1 | 1 | 10.596 | 10.596 | 10.596 | |
| IML | HA | 6 | 5.104 | 5.310 | 5.183 | 0.081 |
| HB | 6 | 2.073 | 2.302 | 2.142 | 0.084 |
| HD12 | 3 | 0.866 | 0.984 | 0.905 | 0.068 |
| HD13 | 1 | 0.899 | 0.899 | 0.899 | |
| HG12 | 6 | 1.057 | 2.073 | 1.521 | 0.439 |
| HG13 | 2 | 1.057 | 1.350 | 1.204 | 0.207 |
| HG22 | 3 | 0.898 | 0.917 | 0.911 | 0.011 |
| HG23 | 1 | 0.905 | 0.905 | 0.905 | |
| HN1 | 6 | 2.778 | 3.107 | 2.953 | 0.155 |
| HN2 | 6 | 2.778 | 3.107 | 2.953 | 0.155 |
| HN3 | 6 | 2.778 | 3.107 | 2.953 | 0.155 |
| IMT | H | 3 | 10.417 | 10.457 | 10.434 | 0.021 |
| HB | 5 | 7.459 | 7.467 | 7.463 | 0.003 |
| HD1 | 6 | 3.944 | 3.955 | 3.948 | 0.004 |
| CB | 2 | 113.935 | 114.128 | 114.032 | 0.136 |
| CD | 3 | 36.371 | 36.416 | 36.396 | 0.023 |
| INO | H1' | 1 | 6.358 | 6.358 | 6.358 | |
| H2 | 1 | 8.024 | 8.024 | 8.024 | |
| H2' | 1 | 2.811 | 2.811 | 2.811 | |
| H2'' | 1 | 2.766 | 2.766 | 2.766 | |
| H3' | 1 | 4.733 | 4.733 | 4.733 | |
| H4' | 1 | 4.234 | 4.234 | 4.234 | |
| H5' | 1 | 4.359 | 4.359 | 4.359 | |
| H5'' | 1 | 3.888 | 3.888 | 3.888 | |
| H8 | 1 | 8.492 | 8.492 | 8.492 | |
| IOR | H | 1 | 7.288 | 7.288 | 7.288 | |
| H3 | 1 | 3.950 | 3.950 | 3.950 | |
| H61 | 1 | 1.154 | 1.154 | 1.154 | |
| H62 | 1 | 1.154 | 1.154 | 1.154 | |
| H63 | 1 | 1.154 | 1.154 | 1.154 | |
| HA | 1 | 3.619 | 3.619 | 3.619 | |
| HB2 | 1 | 1.657 | 1.657 | 1.657 | |
| HB3 | 1 | 1.657 | 1.657 | 1.657 | |
| HD2 | 1 | 3.230 | 3.230 | 3.230 | |
| HG2 | 1 | 1.506 | 1.506 | 1.506 | |
| IQG | H1' | 2 | 5.857 | 5.864 | 5.861 | 0.005 |
| H2' | 2 | 2.543 | 2.669 | 2.606 | 0.089 |
| H2'' | 2 | 2.506 | 2.770 | 2.638 | 0.187 |
| H2'1 | 1 | 2.719 | 2.719 | 2.719 | |
| H2'2 | 1 | 2.916 | 2.916 | 2.916 | |
| H3' | 2 | 4.826 | 4.939 | 4.883 | 0.080 |
| H3'a | 1 | 5.122 | 5.122 | 5.122 | |
| H4' | 1 | 4.139 | 4.139 | 4.139 | |
| H4a | 2 | 8.375 | 8.569 | 8.472 | 0.137 |
| H4A | 1 | 8.374 | 8.374 | 8.374 | |
| H5' | 1 | 3.888 | 3.888 | 3.888 | |
| H5'' | 1 | 3.807 | 3.807 | 3.807 | |
| H7a | 2 | 7.365 | 8.112 | 7.739 | 0.528 |
| H8 | 2 | 7.910 | 7.990 | 7.950 | 0.057 |
| H8a | 2 | 6.303 | 6.877 | 6.590 | 0.406 |
| H8b | 1 | 8.302 | 8.302 | 8.302 | |
| H9a | 2 | 7.482 | 7.744 | 7.613 | 0.185 |
| M15 | 2 | 3.223 | 3.357 | 3.290 | 0.095 |
| ITZ | H1 | 3 | 8.240 | 8.840 | 8.440 | 0.346 |
| HA | 3 | 5.130 | 5.330 | 5.263 | 0.115 |
| IYR | H | 4 | 7.519 | 8.128 | 7.844 | 0.325 |
| HA | 4 | 4.514 | 4.574 | 4.537 | 0.026 |
| HB2 | 4 | 2.948 | 2.998 | 2.964 | 0.023 |
| HB3 | 4 | 2.703 | 2.953 | 2.805 | 0.118 |
| HD | 1 | 7.016 | 7.016 | 7.016 | |
| HD1 | 3 | 7.054 | 7.560 | 7.381 | 0.284 |
| HD2 | 2 | 7.055 | 7.446 | 7.251 | 0.276 |
| HE1 | 2 | 6.736 | 6.744 | 6.740 | 0.006 |
| HG | 2 | 6.837 | 6.858 | 6.848 | 0.015 |
| HH | 3 | 7.070 | 10.062 | 8.221 | 1.611 |
| CA | 2 | 57.130 | 57.455 | 57.293 | 0.230 |
| CB | 2 | 38.382 | 38.446 | 38.414 | 0.045 |
| CD1 | 1 | 142.754 | 142.754 | 142.754 | |
| CG | 1 | 118.098 | 118.098 | 118.098 | |
| CH | 1 | 133.431 | 133.431 | 133.431 | |
| J32 | H1 | 1 | 7.451 | 7.451 | 7.451 | |
| H10 | 1 | 7.718 | 7.718 | 7.718 | |
| H11 | 1 | 6.667 | 6.667 | 6.667 | |
| H12 | 1 | 6.686 | 6.686 | 6.686 | |
| H13 | 1 | 6.713 | 6.713 | 6.713 | |
| H14 | 1 | 6.713 | 6.713 | 6.713 | |
| H2 | 1 | 6.850 | 6.850 | 6.850 | |
| H3 | 1 | 7.479 | 7.479 | 7.479 | |
| H4 | 1 | 7.608 | 7.608 | 7.608 | |
| H5 | 1 | 7.299 | 7.299 | 7.299 | |
| H7 | 1 | 6.700 | 6.700 | 6.700 | |
| H8 | 1 | 6.756 | 6.756 | 6.756 | |
| H9 | 1 | 8.034 | 8.034 | 8.034 | |
| JDT | H1' | 1 | 5.858 | 5.858 | 5.858 | |
| H2' | 1 | 2.397 | 2.397 | 2.397 | |
| H2'' | 1 | 2.527 | 2.527 | 2.527 | |
| H3 | 1 | 13.317 | 13.317 | 13.317 | |
| H3' | 1 | 4.733 | 4.733 | 4.733 | |
| H6 | 1 | 7.124 | 7.124 | 7.124 | |
| H71 | 1 | 1.901 | 1.901 | 1.901 | |
| H72 | 1 | 1.973 | 1.973 | 1.973 | |
| H72A | 1 | 1.481 | 1.481 | 1.481 | |
| H72C | 1 | 2.401 | 2.401 | 2.401 | |
| JH3 | H2 | 1 | 6.104 | 6.104 | 6.104 | |
| H3' | 1 | 1.184 | 1.184 | 1.184 | |
| H3'A | 1 | 1.184 | 1.184 | 1.184 | |
| H3'B | 1 | 1.184 | 1.184 | 1.184 | |
| H4 | 1 | 1.968 | 1.968 | 1.968 | |
| H4A | 1 | 1.968 | 1.968 | 1.968 | |
| H5 | 1 | 1.424 | 1.424 | 1.424 | |
| H5A | 1 | 1.424 | 1.424 | 1.424 | |
| H6 | 1 | 4.743 | 4.743 | 4.743 | |
| H7' | 1 | 1.150 | 1.150 | 1.150 | |
| H7'A | 1 | 1.150 | 1.150 | 1.150 | |
| H7'B | 1 | 1.150 | 1.150 | 1.150 | |
| H8 | 1 | 1.955 | 1.955 | 1.955 | |
| H8A | 1 | 1.435 | 1.435 | 1.435 | |
| H9 | 1 | 1.097 | 1.097 | 1.097 | |
| H9A | 1 | 1.097 | 1.097 | 1.097 | |
| HA | 1 | 2.655 | 2.655 | 2.655 | |
| HB' | 1 | -0.101 | -0.101 | -0.101 | |
| HB'A | 1 | -0.101 | -0.101 | -0.101 | |
| HB'B | 1 | -0.101 | -0.101 | -0.101 | |
| HC | 1 | -0.101 | -0.101 | -0.101 | |
| HCA | 1 | -0.101 | -0.101 | -0.101 | |
| HCB | 1 | -0.101 | -0.101 | -0.101 | |
| HM | 1 | 3.468 | 3.468 | 3.468 | |
| HMA | 1 | 3.468 | 3.468 | 3.468 | |
| HMB | 1 | 3.468 | 3.468 | 3.468 | |
| JKH | HA | 1 | 4.701 | 4.701 | 4.701 | |
| HB2 | 1 | 2.410 | 2.410 | 2.410 | |
| HB3 | 1 | 2.410 | 2.410 | 2.410 | |
| HD2 | 1 | 4.156 | 4.156 | 4.156 | |
| HD3 | 1 | 4.156 | 4.156 | 4.156 | |
| HG21 | 1 | 2.813 | 2.813 | 2.813 | |
| HG22 | 1 | 2.813 | 2.813 | 2.813 | |
| JMH | H1 | 1 | 5.936 | 5.936 | 5.936 | |
| H2 | 1 | 4.969 | 4.969 | 4.969 | |
| H3 | 1 | 4.063 | 4.063 | 4.063 | |
| H4 | 1 | 3.412 | 3.412 | 3.412 | |
| H9 | 1 | 7.799 | 7.799 | 7.799 | |
| JPT | H12 | 1 | 7.130 | 7.130 | 7.130 | |
| H13 | 1 | 6.830 | 6.830 | 6.830 | |
| H2 | 1 | 6.510 | 6.510 | 6.510 | |
| H61 | 1 | 4.440 | 4.440 | 4.440 | |
| H62 | 1 | 4.440 | 4.440 | 4.440 | |
| H7 | 1 | 5.130 | 5.130 | 5.130 | |
| JZF | H11 | 1 | 2.135 | 2.135 | 2.135 | |
| H117 | 1 | 0.970 | 0.970 | 0.970 | |
| H118 | 1 | 0.621 | 0.621 | 0.621 | |
| H119 | 1 | 0.807 | 0.807 | 0.807 | |
| H121 | 1 | 1.463 | 1.463 | 1.463 | |
| H122 | 1 | 1.407 | 1.407 | 1.407 | |
| H13 | 1 | 2.082 | 2.082 | 2.082 | |
| H141 | 1 | 2.208 | 2.208 | 2.208 | |
| H142 | 1 | 1.651 | 1.651 | 1.651 | |
| H151 | 1 | 5.098 | 5.098 | 5.098 | |
| H152 | 1 | 3.961 | 3.961 | 3.961 | |
| H161 | 1 | 4.077 | 4.077 | 4.077 | |
| H162 | 1 | 4.017 | 4.017 | 4.017 | |
| H217 | 1 | 0.970 | 0.970 | 0.970 | |
| H218 | 1 | 0.621 | 0.621 | 0.621 | |
| H219 | 1 | 0.807 | 0.807 | 0.807 | |
| H31 | 1 | 2.353 | 2.353 | 2.353 | |
| H317 | 1 | 0.970 | 0.970 | 0.970 | |
| H318 | 1 | 0.621 | 0.621 | 0.621 | |
| H319 | 1 | 0.807 | 0.807 | 0.807 | |
| H32 | 1 | 2.353 | 2.353 | 2.353 | |
| H4 | 1 | 1.208 | 1.208 | 1.208 | |
| H51 | 1 | 2.381 | 2.381 | 2.381 | |
| H52 | 1 | 2.381 | 2.381 | 2.381 | |
| H71 | 1 | 1.482 | 1.482 | 1.482 | |
| H72 | 1 | 0.998 | 0.998 | 0.998 | |
| H8 | 1 | 3.604 | 3.604 | 3.604 | |
| H9 | 1 | 2.539 | 2.539 | 2.539 | |
| K4Z | H031 | 1 | 3.151 | 3.151 | 3.151 | |
| H041 | 1 | 1.934 | 1.934 | 1.934 | |
| H042 | 1 | 2.126 | 2.126 | 2.126 | |
| H051 | 1 | 2.960 | 2.960 | 2.960 | |
| H071 | 1 | 2.168 | 2.168 | 2.168 | |
| H072 | 1 | 1.691 | 1.691 | 1.691 | |
| H081 | 1 | 2.875 | 2.875 | 2.875 | |
| H111 | 1 | 3.600 | 3.600 | 3.600 | |
| H112 | 1 | 3.600 | 3.600 | 3.600 | |
| H113 | 1 | 3.600 | 3.600 | 3.600 | |
| H13 | 1 | 6.309 | 6.309 | 6.309 | |
| H15 | 1 | 7.125 | 7.125 | 7.125 | |
| H221 | 1 | 3.685 | 3.685 | 3.685 | |
| H222 | 1 | 3.685 | 3.685 | 3.685 | |
| H223 | 1 | 3.685 | 3.685 | 3.685 | |
| H23 | 1 | 6.320 | 6.320 | 6.320 | |
| H25 | 1 | 7.530 | 7.530 | 7.530 | |
| H33 | 1 | 6.249 | 6.249 | 6.249 | |
| H331 | 1 | 3.831 | 3.831 | 3.831 | |
| H332 | 1 | 3.831 | 3.831 | 3.831 | |
| H333 | 1 | 3.831 | 3.831 | 3.831 | |
| H35 | 1 | 7.608 | 7.608 | 7.608 | |
| H44 | 1 | 7.518 | 7.518 | 7.518 | |
| H441 | 1 | 3.967 | 3.967 | 3.967 | |
| H442 | 1 | 3.967 | 3.967 | 3.967 | |
| H443 | 1 | 3.967 | 3.967 | 3.967 | |
| H53 | 1 | 6.299 | 6.299 | 6.299 | |
| H55 | 1 | 7.162 | 7.162 | 7.162 | |
| H551 | 1 | 3.579 | 3.579 | 3.579 | |
| H552 | 1 | 3.579 | 3.579 | 3.579 | |
| H553 | 1 | 3.579 | 3.579 | 3.579 | |
| H63 | 1 | 6.121 | 6.121 | 6.121 | |
| H65 | 1 | 7.643 | 7.643 | 7.643 | |
| H661 | 1 | 3.823 | 3.823 | 3.823 | |
| H662 | 1 | 3.823 | 3.823 | 3.823 | |
| H663 | 1 | 3.823 | 3.823 | 3.823 | |
| H73 | 1 | 5.972 | 5.972 | 5.972 | |
| H75 | 1 | 7.566 | 7.566 | 7.566 | |
| H771 | 1 | 3.899 | 3.899 | 3.899 | |
| H772 | 1 | 3.899 | 3.899 | 3.899 | |
| H773 | 1 | 3.899 | 3.899 | 3.899 | |
| H83 | 1 | 7.242 | 7.242 | 7.242 | |
| H84 | 1 | 7.053 | 7.053 | 7.053 | |
| H881 | 1 | 3.955 | 3.955 | 3.955 | |
| H882 | 1 | 3.955 | 3.955 | 3.955 | |
| H883 | 1 | 3.955 | 3.955 | 3.955 | |
| H931 | 1 | 1.507 | 1.507 | 1.507 | |
| H941 | 1 | 2.249 | 2.249 | 2.249 | |
| HN02 | 1 | 8.080 | 8.080 | 8.080 | |
| HN1 | 1 | 9.298 | 9.298 | 9.298 | |
| HN2 | 1 | 10.695 | 10.695 | 10.695 | |
| HN3 | 1 | 9.906 | 9.906 | 9.906 | |
| HN4 | 1 | 11.178 | 11.178 | 11.178 | |
| HN5 | 1 | 9.113 | 9.113 | 9.113 | |
| HN6 | 1 | 10.185 | 10.185 | 10.185 | |
| HN7 | 1 | 9.665 | 9.665 | 9.665 | |
| HN9 | 1 | 7.926 | 7.926 | 7.926 | |
| KBF | H1 | 1 | 7.330 | 7.330 | 7.330 | |
| H11 | 1 | 1.670 | 1.670 | 1.670 | |
| H12 | 1 | 1.974 | 1.974 | 1.974 | |
| H13 | 1 | 1.974 | 1.974 | 1.974 | |
| H2 | 1 | 7.757 | 7.757 | 7.757 | |
| H3 | 1 | 7.553 | 7.553 | 7.553 | |
| H4 | 1 | 7.397 | 7.397 | 7.397 | |
| H5 | 1 | 7.923 | 7.923 | 7.923 | |
| H6 | 1 | 8.403 | 8.403 | 8.403 | |
| KCR | HA | 1 | 4.2400 | 4.2400 | 4.240 | |
| HB3 | 1 | 1.7550 | 1.7550 | 1.755 | |
| HD1 | 1 | 1.5300 | 1.5300 | 1.530 | |
| HE1 | 1 | 3.2200 | 3.2200 | 3.220 | |
| HG3 | 1 | 1.3500 | 1.3500 | 1.350 | |
| HN | 1 | 8.4100 | 8.4100 | 8.410 | |
| HZ1 | 1 | 8.0100 | 8.0100 | 8.010 | |
| CB | 1 | 32.9200 | 32.9200 | 32.920 | |
| CD | 1 | 30.2400 | 30.2400 | 30.240 | |
| CE | 1 | 41.5000 | 41.5000 | 41.500 | |
| CG | 1 | 24.8300 | 24.8300 | 24.830 | |
| KCX | H | 2 | 7.86 | 8.28 | 8.070 | 0.297 |
| HA | 2 | 3.10 | 3.74 | 3.420 | 0.453 |
| HB2 | 2 | 1.40 | 1.93 | 1.665 | 0.375 |
| HB3 | 2 | 1.17 | 1.84 | 1.505 | 0.474 |
| HD2 | 2 | 1.39 | 1.83 | 1.610 | 0.311 |
| HD3 | 2 | 0.74 | 1.79 | 1.265 | 0.742 |
| HE | 2 | 3.98 | 4.23 | 4.105 | 0.177 |
| HG2 | 1 | 1.47 | 1.47 | 1.470 | |
| HG3 | 1 | 1.47 | 1.47 | 1.470 | |
| HZ | 2 | 7.51 | 8.28 | 7.895 | 0.544 |
| C | 2 | 175.1 | 176.9 | 176.000 | 1.273 |
| CA | 2 | 57.5 | 58.7 | 58.100 | 0.849 |
| CB | 2 | 32.8 | 32.9 | 32.850 | 0.071 |
| CD | 2 | 32.07 | 33.4 | 32.735 | 0.940 |
| CE | 2 | 56.91 | 57.34 | 57.125 | 0.304 |
| CG | 2 | 23.8 | 26.1 | 24.950 | 1.626 |
| N | 2 | 126.6 | 128.5 | 127.550 | 1.344 |
| NZ | 2 | 108.1 | 117.4 | 112.750 | 6.576 |
| KCY | HA | 1 | 4.270 | 4.270 | 4.270 | |
| HN | 1 | 8.660 | 8.660 | 8.660 | |
| KOB | H1 | 1 | 7.102 | 7.102 | 7.102 | |
| H2 | 1 | 7.542 | 7.542 | 7.542 | |
| H3 | 1 | 7.327 | 7.327 | 7.327 | |
| H4 | 1 | 7.982 | 7.982 | 7.982 | |
| H5 | 1 | 8.919 | 8.919 | 8.919 | |
| KPT | H1 | 2 | 6.16 | 6.16 | 6.160 | 0.000 |
| H10 | 2 | 6.17 | 6.17 | 6.170 | 0.000 |
| H11 | 2 | 6.55 | 6.55 | 6.550 | 0.000 |
| H12 | 2 | 5.81 | 5.81 | 5.810 | 0.000 |
| H14 | 2 | 5.81 | 5.81 | 5.810 | 0.000 |
| H2 | 2 | 9.00 | 9.00 | 9.000 | 0.000 |
| H21 | 2 | 6.16 | 6.16 | 6.160 | 0.000 |
| H3 | 2 | 7.27 | 7.27 | 7.270 | 0.000 |
| H4 | 2 | 7.15 | 7.15 | 7.150 | 0.000 |
| H5 | 2 | 7.92 | 7.92 | 7.920 | 0.000 |
| H6 | 2 | 4.66 | 4.66 | 4.660 | 0.000 |
| H7 | 2 | 4.66 | 4.66 | 4.660 | 0.000 |
| H8 | 2 | 2.76 | 2.76 | 2.760 | 0.000 |
| H9 | 2 | 2.76 | 2.76 | 2.760 | 0.000 |
| KV6 | H1 | 1 | 7.0897 | 7.0897 | 7.090 | |
| HA1 | 1 | 2.3491 | 2.3491 | 2.349 | |
| HA2 | 1 | 2.3092 | 2.3092 | 2.309 | |
| HB | 1 | 3.9432 | 3.9432 | 3.943 | |
| HD1 | 1 | 1.2140 | 1.2140 | 1.214 | |
| HG1 | 1 | 1.4361 | 1.4361 | 1.436 | |
| HG2 | 1 | 1.3951 | 1.3951 | 1.395 | |
| CA | 1 | 44.6859 | 44.6859 | 44.686 | |
| CB | 1 | 49.6789 | 49.6789 | 49.679 | |
| CD | 1 | 34.3290 | 34.3290 | 34.329 | |
| CG | 1 | 37.4157 | 37.4157 | 37.416 | |
| N | 1 | 124.3084 | 124.3084 | 124.308 | |
| KYN | H | 3 | 8.44 | 8.520 | 8.470 | 0.044 |
| HA | 5 | 4.75 | 5.001 | 4.887 | 0.099 |
| HB | 2 | 3.676 | 3.688 | 3.682 | 0.008 |
| HB2 | 3 | 3.258 | 3.45 | 3.386 | 0.111 |
| HB3 | 3 | 3.13 | 3.535 | 3.342 | 0.203 |
| HBA | 1 | 3.602 | 3.602 | 3.602 | |
| HD1 | 2 | 6.783 | 7.142 | 6.963 | 0.254 |
| HE1 | 4 | 7.38 | 7.62 | 7.494 | 0.120 |
| HE2 | 2 | 7.818 | 7.977 | 7.898 | 0.112 |
| HE3 | 1 | 6.56 | 6.56 | 6.560 | |
| HH | 1 | 7.357 | 7.357 | 7.357 | |
| HI | 1 | 7.412 | 7.412 | 7.412 | |
| HT | 1 | 6.683 | 6.683 | 6.683 | |
| HZ | 3 | 6.793 | 7.167 | 6.935 | 0.202 |
| C | 1 | 176.393 | 176.393 | 176.393 | |
| C1 | 2 | 202.986 | 203.002 | 202.994 | 0.011 |
| CA | 2 | 52.485 | 52.671 | 52.578 | 0.132 |
| CB | 2 | 42.836 | 43.059 | 42.948 | 0.158 |
| CD1 | 2 | 119.387 | 123.707 | 121.547 | 3.055 |
| CD2 | 2 | 120.098 | 124.375 | 122.237 | 3.024 |
| CE1 | 2 | 138.265 | 138.343 | 138.304 | 0.055 |
| CE2 | 2 | 134.162 | 134.368 | 134.265 | 0.146 |
| CG | 2 | 144.811 | 153.204 | 149.008 | 5.935 |
| CZ | 2 | 120.662 | 124.829 | 122.746 | 2.947 |
| L2H | HB1 | 1 | 2.860 | 2.860 | 2.860 | |
| HB1' | 1 | 2.832 | 2.832 | 2.832 | |
| HB2 | 1 | 2.860 | 2.860 | 2.860 | |
| HB2' | 1 | 2.832 | 2.832 | 2.832 | |
| HC1 | 1 | 1.541 | 1.541 | 1.541 | |
| HC1' | 1 | 1.631 | 1.631 | 1.631 | |
| HC2 | 1 | 1.608 | 1.608 | 1.608 | |
| HC2' | 1 | 1.631 | 1.631 | 1.631 | |
| HD1 | 1 | 0.934 | 0.934 | 0.934 | |
| HD1' | 1 | 0.965 | 0.965 | 0.965 | |
| HD2 | 1 | 1.343 | 1.343 | 1.343 | |
| HD2' | 1 | 1.366 | 1.366 | 1.366 | |
| HE1 | 1 | 1.843 | 1.843 | 1.843 | |
| HE1' | 1 | 1.920 | 1.920 | 1.920 | |
| HE2 | 1 | 2.122 | 2.122 | 2.122 | |
| HE2' | 1 | 1.966 | 1.966 | 1.966 | |
| HF | 1 | 4.845 | 4.845 | 4.845 | |
| HF' | 1 | 4.293 | 4.293 | 4.293 | |
| HG | 1 | 7.721 | 7.721 | 7.721 | |
| HH | 1 | 7.506 | 7.506 | 7.506 | |
| HI | 1 | 8.052 | 8.052 | 8.052 | |
| HJ | 1 | 8.484 | 8.484 | 8.484 | |
| HK | 1 | 7.795 | 7.795 | 7.795 | |
| HL | 1 | 7.845 | 7.845 | 7.845 | |
| HM1 | 1 | 2.305 | 2.305 | 2.305 | |
| HM2 | 1 | 2.305 | 2.305 | 2.305 | |
| HM3 | 1 | 2.305 | 2.305 | 2.305 | |
| HN1 | 1 | 2.400 | 2.400 | 2.400 | |
| HN2 | 1 | 2.400 | 2.400 | 2.400 | |
| HN3 | 1 | 2.400 | 2.400 | 2.400 | |
| L8P | H1' | 2 | 3.2426 | 3.518 | 3.380 | 0.195 |
| H1'A | 2 | 3.257 | 3.8593 | 3.558 | 0.426 |
| H2' | 2 | 3.636 | 3.7438 | 3.690 | 0.076 |
| H3' | 2 | 3.8540 | 4.073 | 3.964 | 0.155 |
| H3'A | 2 | 3.854 | 4.2057 | 4.030 | 0.249 |
| H4' | 2 | 3.6223 | 3.750 | 3.686 | 0.090 |
| H4'A | 2 | 3.456 | 3.8577 | 3.657 | 0.284 |
| H5 | 2 | 5.3955 | 5.916 | 5.656 | 0.368 |
| H6 | 2 | 7.465 | 7.4780 | 7.472 | 0.009 |
| HN4 | 1 | 7.6696 | 7.6696 | 7.670 | |
| HN4A | 1 | 6.2833 | 6.2833 | 6.283 | |
| C1' | 1 | 52.9930 | 52.9930 | 52.993 | |
| C2' | 2 | 77.768 | 80.8600 | 79.314 | 2.186 |
| C3' | 2 | 63.679 | 66.7380 | 65.209 | 2.163 |
| C4' | 2 | 63.766 | 66.4220 | 65.094 | 1.878 |
| C5 | 1 | 95.474 | 95.474 | 95.474 | |
| C6 | 1 | 148.145 | 148.145 | 148.145 | |
| L94 | H131 | 1 | 3.550 | 3.550 | 3.550 | |
| H13A | 1 | 3.550 | 3.550 | 3.550 | |
| H141 | 1 | 2.172 | 2.172 | 2.172 | |
| H14A | 1 | 2.172 | 2.172 | 2.172 | |
| H151 | 1 | 3.243 | 3.243 | 3.243 | |
| H15A | 1 | 3.243 | 3.243 | 3.243 | |
| H171 | 1 | 2.888 | 2.888 | 2.888 | |
| H17A | 1 | 2.888 | 2.888 | 2.888 | |
| H17B | 1 | 2.888 | 2.888 | 2.888 | |
| H181 | 1 | 2.888 | 2.888 | 2.888 | |
| H18A | 1 | 2.888 | 2.888 | 2.888 | |
| H18B | 1 | 2.888 | 2.888 | 2.888 | |
| H2 | 1 | 7.831 | 7.831 | 7.831 | |
| H3 | 1 | 7.831 | 7.831 | 7.831 | |
| H434 | 1 | 3.550 | 3.550 | 3.550 | |
| H43A | 1 | 3.550 | 3.550 | 3.550 | |
| H444 | 1 | 2.172 | 2.172 | 2.172 | |
| H44A | 1 | 2.172 | 2.172 | 2.172 | |
| H454 | 1 | 3.243 | 3.243 | 3.243 | |
| H45A | 1 | 3.243 | 3.243 | 3.243 | |
| H474 | 1 | 2.888 | 2.888 | 2.888 | |
| H47A | 1 | 2.888 | 2.888 | 2.888 | |
| H47B | 1 | 2.888 | 2.888 | 2.888 | |
| H484 | 1 | 2.888 | 2.888 | 2.888 | |
| H48A | 1 | 2.888 | 2.888 | 2.888 | |
| H48B | 1 | 2.888 | 2.888 | 2.888 | |
| H5 | 1 | 7.831 | 7.831 | 7.831 | |
| H6 | 1 | 7.831 | 7.831 | 7.831 | |
| C2 | 1 | 131.404 | 131.404 | 131.404 | |
| C3 | 1 | 131.404 | 131.404 | 131.404 | |
| C31 | 1 | 42.768 | 42.768 | 42.768 | |
| C34 | 1 | 42.768 | 42.768 | 42.768 | |
| C41 | 1 | 25.174 | 25.174 | 25.174 | |
| C44 | 1 | 25.174 | 25.174 | 25.174 | |
| C5 | 1 | 131.404 | 131.404 | 131.404 | |
| C51 | 1 | 57.580 | 57.580 | 57.580 | |
| C54 | 1 | 57.580 | 57.580 | 57.580 | |
| C6 | 1 | 131.404 | 131.404 | 131.404 | |
| C71 | 1 | 45.640 | 45.640 | 45.640 | |
| C74 | 1 | 45.640 | 45.640 | 45.640 | |
| C81 | 1 | 45.640 | 45.640 | 45.640 | |
| C84 | 1 | 45.640 | 45.640 | 45.640 | |
|
|
|
|
| LCC | H1' | 1 | 5.565 | 5.565 | 5.565 | |
| H2'1 | 1 | 4.82 | 4.82 | 4.820 | |
| H3' | 1 | 4.582 | 4.582 | 4.582 | |
| H41 | 1 | 8.488 | 8.488 | 8.488 | |
| H42 | 1 | 5.886 | 5.886 | 5.886 | |
| H5M1 | 1 | 1.475 | 1.475 | 1.475 | |
| H5M2 | 1 | 1.475 | 1.475 | 1.475 | |
| H5M3 | 1 | 1.475 | 1.475 | 1.475 | |
| H6 | 1 | 7.429 | 7.429 | 7.429 | |
| H6'1 | 1 | 4.173 | 4.173 | 4.173 | |
| H6'2 | 1 | 4.059 | 4.059 | 4.059 | |
| LCG | H1 | 6 | 11.242 | 13.01 | 11.764 | 0.659 |
| H1' | 7 | 5.196 | 6.074 | 5.718 | 0.298 |
| H2' | 6 | 4.513 | 5.207 | 4.814 | 0.256 |
| H21 | 2 | 5.728 | 9.569 | 7.649 | 2.716 |
| H22 | 2 | 6.982 | 8.252 | 7.617 | 0.898 |
| H3' | 7 | 4.342 | 4.873 | 4.675 | 0.190 |
| H5' | 2 | 4.176 | 4.462 | 4.319 | 0.202 |
| H5'' | 1 | 4.355 | 4.355 | 4.355 | |
| H6'1 | 5 | 3.877 | 4.424 | 4.118 | 0.215 |
| H6'2 | 3 | 3.925 | 4.420 | 4.118 | 0.265 |
| H8 | 7 | 6.890 | 7.508 | 7.333 | 0.212 |
| C8 | 2 | 136.129 | 137.196 | 136.663 | 0.754 |
| LDP | H2 | 2 | 6.59 | 6.624 | 6.607 | 0.024 |
| H5 | 2 | 5.35 | 5.375 | 5.363 | 0.018 |
| H6 | 2 | 5.96 | 5.979 | 5.970 | 0.013 |
| H71 | 2 | 2.40 | 2.823 | 2.612 | 0.299 |
| H72 | 2 | 2.428 | 2.88 | 2.654 | 0.320 |
| HB1 | 2 | 3.191 | 3.24 | 3.216 | 0.035 |
| HB2 | 2 | 2.98 | 2.98 | 2.980 | 0.000 |
| HN11 | 1 | 7.87 | 7.87 | 7.870 | |
| HN12 | 1 | 7.87 | 7.87 | 7.870 | |
| HN13 | 1 | 7.87 | 7.87 | 7.870 | |
| HO1 | 1 | 9.15 | 9.15 | 9.150 | |
| HO2 | 1 | 7.54 | 7.54 | 7.540 | |
| LE1 | H8 | 4 | 0.935 | 1.285 | 1.110 | 0.200 |
| H8A | 3 | 0.935 | 1.282 | 1.052 | 0.199 |
| H8B | 3 | 0.935 | 1.282 | 1.052 | 0.199 |
| H9 | 5 | 1.086 | 1.279 | 1.151 | 0.078 |
| H9A | 4 | 1.093 | 1.279 | 1.167 | 0.080 |
| H9B | 4 | 1.093 | 1.279 | 1.167 | 0.080 |
| HA | 6 | 4.337 | 4.980 | 4.619 | 0.273 |
| HN | 6 | 7.743 | 9.277 | 8.781 | 0.552 |
| QG1 | 1 | 1.002 | 1.002 | 1.002 | |
| QG2 | 1 | 1.210 | 1.210 | 1.210 | |
|
|
|
|
|
|
| LHO | H1 | 1 | 7.17 | 7.17 | 7.170 | |
| H1' | 1 | 6 | 6 | 6.000 | |
| H101 | 1 | 1.22 | 1.22 | 1.220 | |
| H102 | 1 | 1.22 | 1.22 | 1.220 | |
| H103 | 1 | 1.22 | 1.22 | 1.220 | |
| H12' | 1 | 2.52 | 2.52 | 2.520 | |
| H2 | 1 | 6.39 | 6.39 | 6.390 | |
| H22' | 1 | 2.18 | 2.18 | 2.180 | |
| H310 | 1 | 6.25 | 6.25 | 6.250 | |
| H8 | 1 | 7.41 | 7.41 | 7.410 | |
| H9 | 1 | 5.2 | 5.2 | 5.200 | |
| LLT | H1' | 1 | 6.051 | 6.051 | 6.051 | |
| H2' | 1 | 2.072 | 2.072 | 2.072 | |
| H2'' | 1 | 2.242 | 2.242 | 2.242 | |
| H3' | 1 | 4.456 | 4.456 | 4.456 | |
| H4' | 1 | 4.052 | 4.052 | 4.052 | |
| H5 | 1 | 5.131 | 5.131 | 5.131 | |
| H5' | 1 | 4.046 | 4.046 | 4.046 | |
| H5'' | 1 | 4.174 | 4.174 | 4.174 | |
| H6 | 1 | 7.455 | 7.455 | 7.455 | |
| H7 | 1 | 1.603 | 1.603 | 1.603 | |
| P | 1 | -3.889 | -3.889 | -3.889 | |
| LME | H | 1 | 8.275 | 8.275 | 8.275 | |
| HA | 1 | 4.575 | 4.575 | 4.575 | |
| HB | 1 | 2.425 | 2.425 | 2.425 | |
| HG1 | 1 | 0.931 | 0.931 | 0.931 | |
| HG22 | 1 | 2.114 | 2.114 | 2.114 | |
| HG23 | 1 | 2.369 | 2.369 | 2.369 | |
| LML | HA | 1 | 3.398 | 3.398 | 3.398 | |
| HB2 | 1 | 1.851 | 1.851 | 1.851 | |
| HB3 | 1 | 1.585 | 1.585 | 1.585 | |
| HD1 | 1 | 0.896 | 0.896 | 0.896 | |
| HD2 | 1 | 0.896 | 0.896 | 0.896 | |
| HG | 1 | 1.444 | 1.444 | 1.444 | |
| LNF | H1 | 1 | 7.01 | 7.01 | 7.010 | |
| H10 | 1 | 10.33 | 10.33 | 10.330 | |
| H12 | 1 | 7.48 | 7.48 | 7.480 | |
| H13 | 1 | 7.59 | 7.59 | 7.590 | |
| H14 | 1 | 8.03 | 8.03 | 8.030 | |
| H15 | 1 | 8.03 | 8.03 | 8.030 | |
| H16 | 1 | 8.30 | 8.30 | 8.300 | |
| H171 | 1 | 3.38 | 3.38 | 3.380 | |
| H172 | 1 | 3.01 | 3.01 | 3.010 | |
| H181 | 1 | 1.87 | 1.87 | 1.870 | |
| H182 | 1 | 1.87 | 1.87 | 1.870 | |
| H191 | 1 | 3.06 | 3.06 | 3.060 | |
| H192 | 1 | 3.06 | 3.06 | 3.060 | |
| H2 | 1 | 6.90 | 6.90 | 6.900 | |
| H201 | 1 | 3.13 | 3.13 | 3.130 | |
| H202 | 1 | 3.13 | 3.13 | 3.130 | |
| H211 | 1 | 1.19 | 1.19 | 1.190 | |
| H212 | 1 | 1.19 | 1.19 | 1.190 | |
| H213 | 1 | 1.19 | 1.19 | 1.190 | |
| H221 | 1 | 3.13 | 3.13 | 3.130 | |
| H222 | 1 | 3.13 | 3.13 | 3.130 | |
| H231 | 1 | 1.19 | 1.19 | 1.190 | |
| H232 | 1 | 1.19 | 1.19 | 1.190 | |
| H233 | 1 | 1.19 | 1.19 | 1.190 | |
| H3 | 1 | 7.38 | 7.38 | 7.380 | |
| H4A1 | 1 | 2.61 | 2.61 | 2.610 | |
| H4A2 | 1 | 2.61 | 2.61 | 2.610 | |
| H4A3 | 1 | 2.61 | 2.61 | 2.610 | |
| H5A1 | 1 | 4.73 | 4.73 | 4.730 | |
| H5A2 | 1 | 4.73 | 4.73 | 4.730 | |
| H5A3 | 1 | 4.73 | 4.73 | 4.730 | |
| H6 | 1 | 7.76 | 7.76 | 7.760 | |
| H7 | 1 | 6.80 | 6.80 | 6.800 | |
| H8 | 1 | 7.00 | 7.00 | 7.000 | |
| H9A1 | 1 | 1.96 | 1.96 | 1.960 | |
| H9A2 | 1 | 1.96 | 1.96 | 1.960 | |
| H9A3 | 1 | 1.96 | 1.96 | 1.960 | |
| LPD | HA | 1 | 4.39 | 4.39 | 4.390 | |
| HB2 | 1 | 1.95 | 1.95 | 1.950 | |
| HB3 | 1 | 2.27 | 2.27 | 2.270 | |
| HD2 | 2 | 3.52 | 3.80 | 3.660 | 0.198 |
| HD3 | 2 | 3.57 | 3.70 | 3.635 | 0.092 |
| HG2 | 2 | 1.97 | 1.97 | 1.970 | 0.000 |
| HG3 | 2 | 1.97 | 1.98 | 1.975 | 0.007 |
| LQQ | H011 | 1 | 2.651 | 2.651 | 2.651 | |
| H012 | 1 | 2.651 | 2.651 | 2.651 | |
| H013 | 1 | 2.651 | 2.651 | 2.651 | |
| H04 | 1 | 9.544 | 9.544 | 9.544 | |
| H051 | 1 | 1.790 | 1.790 | 1.790 | |
| H052 | 1 | 1.790 | 1.790 | 1.790 | |
| H053 | 1 | 1.790 | 1.790 | 1.790 | |
| H07 | 1 | 8.643 | 8.643 | 8.643 | |
| H1 | 1 | 8.193 | 8.193 | 8.193 | |
| H10 | 1 | 5.552 | 5.552 | 5.552 | |
| H111 | 1 | 2.312 | 2.312 | 2.312 | |
| H112 | 1 | 2.442 | 2.442 | 2.442 | |
| H121 | 1 | 1.657 | 1.657 | 1.657 | |
| H122 | 1 | 1.659 | 1.659 | 1.659 | |
| H131 | 1 | 2.077 | 2.077 | 2.077 | |
| H132 | 1 | 2.079 | 2.079 | 2.079 | |
| H141 | 1 | 2.312 | 2.312 | 2.312 | |
| H142 | 1 | 2.311 | 2.311 | 2.311 | |
| H17 | 1 | 7.668 | 7.668 | 7.668 | |
| H19 | 1 | 5.915 | 5.915 | 5.915 | |
| H20 | 1 | 7.224 | 7.224 | 7.224 | |
| H211 | 1 | 3.112 | 3.112 | 3.112 | |
| H212 | 1 | 3.112 | 3.112 | 3.112 | |
| H221 | 1 | 3.473 | 3.473 | 3.473 | |
| H222 | 1 | 3.473 | 3.473 | 3.473 | |
| H231 | 1 | 3.473 | 3.473 | 3.473 | |
| H232 | 1 | 3.473 | 3.473 | 3.473 | |
| H241 | 1 | 3.112 | 3.112 | 3.112 | |
| H242 | 1 | 3.112 | 3.112 | 3.112 | |
| LQR | H23 | 1 | 4.55 | 4.55 | 4.550 | |
| H4 | 1 | 6.06 | 6.06 | 6.060 | |
| H9 | 1 | 7.28 | 7.28 | 7.280 | |
| HF1 | 1 | 7.85 | 7.85 | 7.850 | |
| HF2 | 1 | 7.85 | 7.85 | 7.850 | |
| HG1 | 1 | 8.57 | 8.57 | 8.570 | |
| HG2 | 1 | 8.57 | 8.57 | 8.570 | |
| HH1 | 1 | 3.11 | 3.11 | 3.110 | |
| HH2 | 1 | 3.96 | 3.96 | 3.960 | |
| HI1 | 1 | 7.11 | 7.11 | 7.110 | |
| HI2 | 1 | 7.11 | 7.11 | 7.110 | |
| HJ1 | 1 | 7.21 | 7.21 | 7.210 | |
| HJ2 | 1 | 7.21 | 7.21 | 7.210 | |
| HK1 | 1 | 7.90 | 7.90 | 7.900 | |
| HK2 | 1 | 7.90 | 7.90 | 7.900 | |
| HL1 | 1 | 7.14 | 7.14 | 7.140 | |
| HL2 | 1 | 7.14 | 7.14 | 7.140 | |
| HM1 | 1 | 1.06 | 1.06 | 1.060 | |
| HM2 | 1 | 1.06 | 1.06 | 1.060 | |
| HM3 | 1 | 1.06 | 1.06 | 1.060 | |
| HN1 | 1 | 0.58 | 0.58 | 0.580 | |
| HN2 | 1 | 0.58 | 0.58 | 0.580 | |
| HN3 | 1 | 0.58 | 0.58 | 0.580 | |
| LWM | H1' | 3 | 3.834 | 3.911 | 3.860 | 0.044 |
| H2' | 3 | 1.702 | 1.722 | 1.715 | 0.012 |
| H2'' | 3 | 1.889 | 1.896 | 1.894 | 0.004 |
| H3 | 3 | 4.401 | 4.405 | 4.404 | 0.002 |
| H4' | 3 | 2.163 | 2.167 | 2.166 | 0.002 |
| H6' | 3 | 0.960 | 0.965 | 0.962 | 0.003 |
| H6'' | 3 | 1.980 | 2.066 | 2.037 | 0.050 |
| HN9 | 3 | 7.211 | 7.917 | 7.446 | 0.408 |
| LWQ | H1 | 1 | 8.094 | 8.094 | 8.094 | |
| H11 | 1 | 7.816 | 7.816 | 7.816 | |
| H12 | 1 | 8.753 | 8.753 | 8.753 | |
| H13 | 1 | 8.976 | 8.976 | 8.976 | |
| H14 | 1 | 7.816 | 7.816 | 7.816 | |
| H17 | 1 | 7.816 | 7.816 | 7.816 | |
| H18 | 1 | 4.678 | 4.678 | 4.678 | |
| H19 | 1 | 4.678 | 4.678 | 4.678 | |
| H2 | 1 | 8.094 | 8.094 | 8.094 | |
| H20 | 1 | 4.678 | 4.678 | 4.678 | |
| H21 | 1 | 4.678 | 4.678 | 4.678 | |
| H22 | 1 | 4.678 | 4.678 | 4.678 | |
| H23 | 1 | 4.678 | 4.678 | 4.678 | |
| H4 | 1 | 10.913 | 10.913 | 10.913 | |
| H5 | 1 | 10.913 | 10.913 | 10.913 | |
| H6 | 1 | 8.976 | 8.976 | 8.976 | |
| H7 | 1 | 8.753 | 8.753 | 8.753 | |
| H8 | 1 | 7.816 | 7.816 | 7.816 | |
| LYN | H | 1 | 8.353 | 8.353 | 8.353 | |
| HA | 1 | 4.254 | 4.254 | 4.254 | |
| HB2 | 1 | 1.789 | 1.789 | 1.789 | |
| HB3 | 1 | 1.789 | 1.789 | 1.789 | |
| HD2 | 1 | 1.661 | 1.661 | 1.661 | |
| HD3 | 1 | 1.661 | 1.661 | 1.661 | |
| HE2 | 1 | 2.972 | 2.972 | 2.972 | |
| HE3 | 1 | 2.972 | 2.972 | 2.972 | |
| HG2 | 1 | 1.430 | 1.430 | 1.430 | |
| HG3 | 1 | 1.430 | 1.430 | 1.430 | |
| CA | 1 | 56.136 | 56.136 | 56.136 | |
| CB | 1 | 33.193 | 33.193 | 33.193 | |
| CD | 1 | 29.215 | 29.215 | 29.215 | |
| CE | 1 | 42.157 | 42.157 | 42.157 | |
| CG | 1 | 24.783 | 24.783 | 24.783 | |
| LYR | H | 2 | 7.714 | 8.335 | 8.025 | 0.439 |
| HA | 1 | 4.815 | 4.815 | 4.815 | |
| C | 2 | 177.081 | 177.179 | 177.130 | 0.069 |
| CA | 2 | 58.555 | 58.884 | 58.720 | 0.233 |
| CB | 2 | 34.757 | 34.879 | 34.818 | 0.086 |
| N | 2 | 113.027 | 113.491 | 113.259 | 0.328 |
|
|
|
|
|
|
|
| M2G | H1 | 1 | 12.686 | 12.686 | 12.686 | |
| N1 | 1 | 148.402 | 148.402 | 148.402 | |
| M2L | HA | 1 | 4.534 | 4.534 | 4.534 | |
| HB | 1 | 2.852 | 2.852 | 2.852 | |
| HBA | 1 | 2.987 | 2.987 | 2.987 | |
| HE | 1 | 3.166 | 3.166 | 3.166 | |
| HEA | 1 | 2.980 | 2.980 | 2.980 | |
| HM1 | 1 | 2.411 | 2.411 | 2.411 | |
| HM1A | 1 | 2.411 | 2.411 | 2.411 | |
| HM1B | 1 | 2.411 | 2.411 | 2.411 | |
| HM2 | 1 | 2.411 | 2.411 | 2.411 | |
| HM2A | 1 | 2.411 | 2.411 | 2.411 | |
| HM2B | 1 | 2.411 | 2.411 | 2.411 | |
| CA | 1 | 55.771 | 55.771 | 55.771 | |
| CB | 1 | 35.170 | 35.170 | 35.170 | |
| CM1 | 1 | 46.770 | 46.770 | 46.770 | |
| CM2 | 1 | 46.770 | 46.770 | 46.770 | |
| M3 | H1 | 4 | 3.207 | 3.2942 | 3.268 | 0.041 |
| H3 | 4 | 3.5337 | 3.5435 | 3.539 | 0.006 |
| H4 | 4 | 3.7048 | 3.7146 | 3.710 | 0.006 |
| H5 | 4 | 3.2013 | 3.2111 | 3.206 | 0.006 |
| C1 | 4 | 100.64 | 100.82 | 100.775 | 0.090 |
| C3 | 4 | 80.313 | 80.411 | 80.362 | 0.057 |
| C4 | 4 | 66.152 | 66.250 | 66.201 | 0.057 |
| C5 | 4 | 75.332 | 75.430 | 75.381 | 0.057 |
| M3L | H | 8 | 7.807 | 9.808 | 8.534 | 0.605 |
| HA | 14 | 4.150 | 4.765 | 4.494 | 0.234 |
| HB2 | 11 | 0.524 | 2.15 | 1.619 | 0.415 |
| HB3 | 12 | 0.947 | 1.92 | 1.622 | 0.280 |
| HD1 | 1 | 1.475 | 1.475 | 1.475 | |
| HD2 | 12 | -0.010 | 3.053 | 1.262 | 0.822 |
| HD3 | 11 | 0.583 | 3.053 | 1.387 | 0.700 |
| HE1 | 2 | 0.887 | 3.069 | 1.978 | 1.543 |
| HE2 | 13 | 0.795 | 3.55 | 2.440 | 0.960 |
| HE3 | 9 | 0.864 | 3.47 | 2.437 | 1.047 |
| HG1 | 2 | 0.108 | 0.897 | 0.503 | 0.558 |
| HG2 | 12 | 0.108 | 1.603 | 1.078 | 0.505 |
| HG3 | 9 | 0.533 | 1.603 | 1.240 | 0.355 |
| HM11 | 14 | 1.338 | 3.44 | 2.477 | 0.815 |
| HM12 | 14 | 1.338 | 3.44 | 2.475 | 0.818 |
| HM13 | 12 | 1.338 | 3.44 | 2.646 | 0.754 |
| HM21 | 11 | 1.291 | 3.44 | 2.307 | 0.917 |
| HM22 | 11 | 1.291 | 3.44 | 2.301 | 0.924 |
| HM23 | 9 | 1.291 | 3.44 | 2.493 | 0.915 |
| HM31 | 10 | 1.338 | 3.44 | 2.410 | 0.898 |
| HM32 | 9 | 1.338 | 3.44 | 2.510 | 0.892 |
| HM33 | 8 | 1.338 | 3.44 | 2.644 | 0.851 |
| M4 | H1 | 8 | 4.7999 | 5.4061 | 5.101 | 0.306 |
| H2 | 8 | 3.5777 | 4.3941 | 4.010 | 0.405 |
| H3 | 4 | 4.0666 | 4.0959 | 4.081 | 0.017 |
| H4 | 8 | 3.4653 | 3.8515 | 3.654 | 0.196 |
| H5 | 6 | 3.5777 | 3.9835 | 3.721 | 0.204 |
| C1 | 8 | 97.697 | 101.01 | 99.429 | 1.649 |
| C2 | 8 | 76.114 | 78.458 | 77.310 | 1.178 |
| C3 | 4 | 68.398 | 70.059 | 69.229 | 0.959 |
| C4 | 8 | 67.52 | 68.106 | 67.715 | 0.256 |
| C5 | 6 | 72.696 | 73.868 | 73.152 | 0.562 |
| M5U | H3 | 5 | 12.431 | 13.821 | 13.446 | 0.579 |
| H71 | 3 | 0.912 | 1.071 | 1.006 | 0.083 |
| H72 | 3 | 0.912 | 1.071 | 1.006 | 0.083 |
| H73 | 3 | 0.912 | 1.071 | 1.006 | 0.083 |
| N3 | 5 | 158.311 | 159.954 | 159.389 | 0.637 |
| M7G | H1 | 5 | 13.292 | 13.429 | 13.360 | 0.060 |
| H1' | 1 | 5.6679 | 5.6679 | 5.668 | |
| H2' | 1 | 4.8060 | 4.8060 | 4.806 | |
| H3' | 1 | 4.3268 | 4.3268 | 4.327 | |
| H71 | 3 | 3.512 | 3.876 | 3.657 | 0.193 |
| H72 | 3 | 3.512 | 3.876 | 3.657 | 0.193 |
| H73 | 3 | 3.512 | 3.876 | 3.657 | 0.193 |
| H81 | 1 | 8.4910 | 8.4910 | 8.491 | |
| HM71 | 1 | 3.3814 | 3.3814 | 3.381 | |
| N1 | 5 | 151.016 | 151.913 | 151.457 | 0.356 |
| M9P | HA | 2 | 4.162 | 4.162 | 4.162 | 0.000 |
| HB | 2 | 1.543 | 1.543 | 1.543 | 0.000 |
| HBA | 2 | 1.543 | 1.543 | 1.543 | 0.000 |
| HD | 2 | 3.117 | 3.117 | 3.117 | 0.000 |
| HDA | 2 | 3.117 | 3.117 | 3.117 | 0.000 |
| HG | 2 | 1.682 | 1.682 | 1.682 | 0.000 |
| HGA | 2 | 1.823 | 1.823 | 1.823 | 0.000 |
| HNA | 2 | 8.008 | 8.008 | 8.008 | 0.000 |
| HNE | 2 | 7.144 | 7.144 | 7.144 | 0.000 |
| MA | H1' | 5 | 5.982 | 6.187 | 6.071 | 0.077 |
| H2 | 5 | 7.104 | 7.902 | 7.406 | 0.305 |
| H2' | 1 | 4.791 | 4.791 | 4.791 | |
| H8 | 5 | 7.663 | 8.697 | 7.984 | 0.434 |
| HM'1 | 5 | 3.728 | 3.803 | 3.759 | 0.029 |
| HM'2 | 5 | 3.728 | 3.803 | 3.759 | 0.029 |
| HM'3 | 5 | 3.728 | 3.803 | 3.759 | 0.029 |
| MA7 | H1' | 1 | 5.58 | 5.58 | 5.580 | |
| H2 | 1 | 8.42 | 8.42 | 8.420 | |
| H2' | 1 | 2.25 | 2.25 | 2.250 | |
| H2'' | 1 | 2.02 | 2.02 | 2.020 | |
| H4' | 1 | 4.02 | 4.02 | 4.020 | |
| H8 | 1 | 7.48 | 7.48 | 7.480 | |
| C1' | 1 | 88.1 | 88.1 | 88.100 | |
| C2 | 1 | 149.8 | 149.8 | 149.800 | |
| C2' | 1 | 39.1 | 39.1 | 39.100 | |
| C4' | 1 | 86.4 | 86.4 | 86.400 | |
| C8 | 1 | 147.1 | 147.1 | 147.100 | |
| MAA | HA | 6 | 4.480 | 5.425 | 5.026 | 0.355 |
| HB1 | 6 | 0.830 | 1.50 | 1.327 | 0.258 |
| HB2 | 2 | 0.830 | 1.481 | 1.156 | 0.460 |
| HB3 | 2 | 0.830 | 1.481 | 1.156 | 0.460 |
| HM1 | 6 | 2.550 | 3.403 | 3.032 | 0.295 |
| HM2 | 2 | 2.550 | 3.403 | 2.977 | 0.603 |
| HM3 | 2 | 2.550 | 3.403 | 2.977 | 0.603 |
| C | 3 | 171.1 | 171.1 | 171.100 | 0.000 |
| CA | 4 | 49.9 | 54.2 | 52.775 | 2.027 |
| CB | 4 | 13.2 | 14.1 | 13.875 | 0.450 |
| CM | 4 | 29.9 | 32.0 | 31.475 | 1.050 |
| MAG | H1 | 6 | 4.426 | 4.686 | 4.489 | 0.098 |
| H2 | 6 | 3.719 | 3.913 | 3.862 | 0.073 |
| H3 | 6 | 3.797 | 4.041 | 3.903 | 0.093 |
| H4 | 6 | 3.726 | 3.926 | 3.840 | 0.091 |
| H5 | 6 | 3.492 | 3.590 | 3.542 | 0.041 |
| H61 | 6 | 3.857 | 3.956 | 3.895 | 0.040 |
| H62 | 6 | 3.709 | 4.007 | 3.883 | 0.137 |
| H81 | 6 | 1.759 | 2.081 | 1.986 | 0.114 |
| H82 | 6 | 1.759 | 2.081 | 1.986 | 0.114 |
| H83 | 6 | 1.759 | 2.081 | 1.986 | 0.114 |
| HM1 | 3 | 3.492 | 3.497 | 3.495 | 0.003 |
| HM2 | 3 | 3.492 | 3.497 | 3.495 | 0.003 |
| HM3 | 3 | 3.492 | 3.497 | 3.495 | 0.003 |
| HN2 | 5 | 8.498 | 8.561 | 8.537 | 0.025 |
| C1 | 5 | 103.622 | 104.584 | 104.362 | 0.414 |
| C2 | 5 | 58.214 | 58.384 | 58.307 | 0.064 |
| C3 | 5 | 77.340 | 78.768 | 78.043 | 0.652 |
| C4 | 5 | 74.956 | 76.117 | 75.594 | 0.566 |
| C5 | 5 | 77.917 | 78.032 | 77.961 | 0.056 |
| C6 | 5 | 62.131 | 62.558 | 62.331 | 0.171 |
| C7 | 3 | 176.835 | 177.126 | 176.947 | 0.157 |
| C8 | 5 | 24.837 | 25.026 | 24.916 | 0.070 |
| CM | 3 | 59.819 | 59.863 | 59.845 | 0.023 |
| MAH | H61 | 1 | 1.295 | 1.295 | 1.295 | |
| H62 | 1 | 1.295 | 1.295 | 1.295 | |
| H63 | 1 | 1.295 | 1.295 | 1.295 | |
| MAN | H1 | 16 | 3.133 | 5.2425 | 4.670 | 0.621 |
| H2 | 14 | 3.463 | 4.2648 | 3.854 | 0.237 |
| H3 | 13 | 3.3653 | 3.9430 | 3.727 | 0.209 |
| H4 | 11 | 3.3653 | 3.7190 | 3.595 | 0.127 |
| H5 | 11 | 3.0475 | 3.833 | 3.544 | 0.285 |
| H61 | 11 | 3.627 | 3.8450 | 3.733 | 0.067 |
| H62 | 11 | 3.736 | 3.9820 | 3.844 | 0.084 |
| C1 | 11 | 100.25 | 104.9800 | 102.807 | 1.374 |
| C2 | 11 | 72.44 | 80.026 | 75.014 | 3.226 |
| C3 | 11 | 71.725 | 82.663 | 74.498 | 4.102 |
| C4 | 11 | 68.502 | 70.2690 | 69.581 | 0.559 |
| C5 | 11 | 75.137 | 76.59 | 75.777 | 0.562 |
| C6 | 11 | 63.7600 | 66.64 | 64.833 | 1.098 |
| MC | H1' | 4 | 5.553 | 5.777 | 5.666 | 0.102 |
| H5 | 4 | 5.243 | 5.692 | 5.406 | 0.213 |
| H6 | 4 | 7.592 | 7.949 | 7.704 | 0.165 |
| HM'1 | 4 | 3.579 | 3.671 | 3.622 | 0.041 |
| HM'2 | 4 | 3.579 | 3.671 | 3.622 | 0.041 |
| HM'3 | 4 | 3.579 | 3.671 | 3.622 | 0.041 |
| MCY | H1' | 4 | 5.707 | 6.05 | 5.836 | 0.148 |
| H2' | 4 | 1.897 | 2.089 | 1.984 | 0.100 |
| H2'' | 4 | 2.307 | 2.52 | 2.411 | 0.088 |
| H3' | 3 | 4.78 | 4.866 | 4.824 | 0.043 |
| H4' | 4 | 4.07 | 4.38 | 4.201 | 0.131 |
| H41 | 2 | 6.111 | 6.198 | 6.155 | 0.062 |
| H42 | 2 | 8.759 | 8.78 | 8.770 | 0.015 |
| H5' | 4 | 3.723 | 4.232 | 4.015 | 0.242 |
| H5'' | 4 | 3.723 | 4.164 | 3.981 | 0.206 |
| H5A1 | 1 | 1.68 | 1.68 | 1.680 | |
| H5A2 | 1 | 1.68 | 1.68 | 1.680 | |
| H5A3 | 1 | 1.68 | 1.68 | 1.680 | |
| H6 | 4 | 7.154 | 7.502 | 7.315 | 0.168 |
| H7 | 3 | 1.634 | 1.916 | 1.743 | 0.152 |
| HN41 | 1 | 8.68 | 8.68 | 8.680 | |
| HN42 | 1 | 6.44 | 6.44 | 6.440 | |
| C1' | 3 | 86.109 | 87.754 | 86.716 | 0.903 |
| C2' | 3 | 39.569 | 39.767 | 39.676 | 0.100 |
| C3' | 2 | 76.396 | 77.158 | 76.777 | 0.539 |
| C4' | 3 | 85.169 | 88.185 | 86.258 | 1.674 |
| C5' | 3 | 63.894 | 67.542 | 66.084 | 1.931 |
| C6 | 3 | 139.049 | 140.269 | 139.505 | 0.666 |
| C7 | 3 | 30.147 | 30.266 | 30.226 | 0.069 |
| MDH | H | 1 | 7.043 | 7.043 | 7.043 | |
| HB | 1 | 5.636 | 5.636 | 5.636 | |
| HG1 | 1 | 0.618 | 0.618 | 0.618 | |
| HG2 | 1 | 0.618 | 0.618 | 0.618 | |
| HG3 | 1 | 0.618 | 0.618 | 0.618 | |
| CB | 1 | 135.652 | 135.652 | 135.652 | |
| CG | 1 | 16.315 | 16.315 | 16.315 | |
| N | 1 | 114.693 | 114.693 | 114.693 | |
| MEA | H | 4 | 2.25 | 3.250 | 2.958 | 0.478 |
| HA | 4 | 4.550 | 5.22 | 4.818 | 0.328 |
| HB2 | 2 | 3.04 | 3.15 | 3.095 | 0.078 |
| HB3 | 2 | 3.22 | 3.36 | 3.290 | 0.099 |
| HD1 | 2 | 7.22 | 7.25 | 7.235 | 0.021 |
| HE1 | 2 | 7.31 | 7.36 | 7.335 | 0.035 |
| MED | H | 1 | 8.16 | 8.16 | 8.160 | |
| HA | 1 | 4.25 | 4.25 | 4.250 | |
| HB2 | 1 | 1.88 | 1.88 | 1.880 | |
| HB3 | 1 | 1.94 | 1.94 | 1.940 | |
| HG2 | 1 | 2.29 | 2.29 | 2.290 | |
| HG3 | 1 | 2.35 | 2.35 | 2.350 | |
| CA | 1 | 56.01 | 56.01 | 56.010 | |
| CB | 1 | 32.59 | 32.59 | 32.590 | |
| CG | 1 | 31.98 | 31.98 | 31.980 | |
| MEG | H | 2 | 8.03 | 8.33 | 8.180 | 0.212 |
| HA | 2 | 4.50 | 4.51 | 4.505 | 0.007 |
| HB2 | 2 | 2.43 | 2.44 | 2.435 | 0.007 |
| HB3 | 1 | 2.43 | 2.43 | 2.430 | |
| HG11 | 1 | 2.34 | 2.34 | 2.340 | |
| HG12 | 2 | 2.33 | 2.34 | 2.335 | 0.007 |
| HG13 | 2 | 2.05 | 2.34 | 2.195 | 0.205 |
| HG2 | 1 | 0.88 | 0.88 | 0.880 | |
| HG22 | 1 | 0.93 | 0.93 | 0.930 | |
| HG23 | 1 | 0.93 | 0.93 | 0.930 | |
| MEK | H | 1 | 8.26 | 8.26 | 8.260 | |
| HA | 1 | 4.42 | 4.42 | 4.420 | |
| HB2 | 1 | 1.94 | 1.94 | 1.940 | |
| HB3 | 1 | 1.86 | 1.86 | 1.860 | |
| HD1 | 1 | 2.77 | 2.77 | 2.770 | |
| HD2 | 1 | 3.05 | 3.05 | 3.050 | |
| HM1 | 1 | 1.78 | 1.78 | 1.780 | |
|
|
|
|
|
|
|
|
|
|
| MG | H1 | 2 | 11.456 | 12.485 | 11.971 | 0.728 |
| H1' | 2 | 6.007 | 6.033 | 6.020 | 0.018 |
| H8 | 2 | 7.362 | 7.638 | 7.500 | 0.195 |
| HM'1 | 2 | 3.808 | 3.832 | 3.820 | 0.017 |
| HM'2 | 2 | 3.808 | 3.832 | 3.820 | 0.017 |
| HM'3 | 2 | 3.808 | 3.832 | 3.820 | 0.017 |
| MGF | FA | 2 | -149.0 | -146.97 | -147.985 | 1.435 |
| FB | 2 | -153.5 | -151.83 | -152.665 | 1.181 |
| FC | 2 | -172.1 | -159.17 | -165.635 | 9.143 |
| MH6 | HB2 | 3 | 2.93 | 2.95 | 2.940 | 0.010 |
| HB3 | 3 | 3.46 | 3.49 | 3.477 | 0.015 |
| C | 3 | 171.0 | 171.2 | 171.100 | 0.100 |
| CA | 3 | 164.6 | 164.7 | 164.667 | 0.058 |
| CB | 3 | 27.4 | 27.5 | 27.467 | 0.058 |
| MH7 | HB | 1 | 7.669 | 7.669 | 7.669 | |
| MHO | H | 18 | 7.830 | 8.636 | 8.382 | 0.176 |
| HA | 29 | 4.205 | 4.832 | 4.563 | 0.150 |
| HB | 1 | 2.203 | 2.203 | 2.203 | |
| HB2 | 19 | 2.051 | 2.392 | 2.274 | 0.076 |
| HB3 | 16 | 1.985 | 2.261 | 2.164 | 0.071 |
| HE | 6 | 2.713 | 2.719 | 2.716 | 0.002 |
| HE1 | 2 | 1.965 | 1.975 | 1.970 | 0.007 |
| HE2 | 2 | 1.965 | 1.975 | 1.970 | 0.007 |
| HE3 | 2 | 1.965 | 1.975 | 1.970 | 0.007 |
| HG2 | 12 | 2.809 | 2.993 | 2.937 | 0.049 |
| HG3 | 12 | 2.809 | 2.974 | 2.910 | 0.038 |
| C | 12 | 174.835 | 177.476 | 175.885 | 0.700 |
| CA | 30 | 53.094 | 57.663 | 55.090 | 1.067 |
| CB | 24 | 25.847 | 32.095 | 27.160 | 1.517 |
| CE | 9 | 32.529 | 39.524 | 37.372 | 3.121 |
| CG | 12 | 50.681 | 51.618 | 51.217 | 0.268 |
| N | 18 | 117.566 | 123.502 | 119.883 | 1.585 |
| MHS | H | 1 | 8.470 | 8.470 | 8.470 | |
| HA | 1 | 4.240 | 4.240 | 4.240 | |
| HB2 | 1 | 2.700 | 2.700 | 2.700 | |
| HB3 | 1 | 2.820 | 2.820 | 2.820 | |
| HD2 | 1 | 6.620 | 6.620 | 6.620 | |
| HE1 | 1 | 7.760 | 7.760 | 7.760 | |
| HM1 | 1 | 3.360 | 3.360 | 3.360 | |
| HM2 | 1 | 3.360 | 3.360 | 3.360 | |
| HM3 | 1 | 3.360 | 3.360 | 3.360 | |
| MK8 | H | 4 | 7.410 | 8.764 | 8.152 | 0.577 |
| HB | 16 | 1.382 | 2.09 | 1.810 | 0.240 |
| HB1 | 20 | 1.34892 | 1.614 | 1.455 | 0.080 |
| HB1A | 16 | 0.930 | 1.52 | 1.360 | 0.162 |
| HB1B | 16 | 1.34892 | 2.320 | 1.605 | 0.340 |
| HB2 | 8 | 1.390 | 2.189 | 1.860 | 0.324 |
| HB3 | 8 | 1.530 | 2.159 | 1.795 | 0.229 |
| HBA | 13 | 1.394 | 2.08352 | 1.892 | 0.228 |
| HD | 16 | 1.616 | 2.248 | 1.886 | 0.198 |
| HD2 | 2 | 1.550 | 1.631 | 1.591 | 0.057 |
| HD3 | 6 | 1.550 | 1.921 | 1.761 | 0.163 |
| HDA | 16 | 1.589 | 2.245 | 1.881 | 0.211 |
| HE | 22 | 5.126 | 5.696 | 5.439 | 0.115 |
| HG | 15 | 1.003 | 1.630 | 1.279 | 0.196 |
| HG2 | 2 | 0.910 | 1.336 | 1.123 | 0.301 |
| HG3 | 6 | 0.910 | 1.336 | 1.068 | 0.149 |
| HGA | 15 | 1.15 | 1.798 | 1.440 | 0.205 |
| HN | 14 | 7.83 | 8.701 | 8.258 | 0.244 |
| HNA | 4 | 7.550 | 8.140 | 7.795 | 0.248 |
| CA | 2 | 20.846 | 22.608 | 21.727 | 1.246 |
| CB | 2 | 40.644 | 41.659 | 41.152 | 0.718 |
| CD | 2 | 29.648 | 30.386 | 30.017 | 0.522 |
| CE | 2 | 131.157 | 132.920 | 132.039 | 1.247 |
| CG | 2 | 26.115 | 26.681 | 26.398 | 0.400 |
| N | 2 | 127.466 | 131.772 | 129.619 | 3.045 |
| MLE | H | 4 | 2.846 | 3.249 | 3.077 | 0.168 |
| HA | 42 | 4.50 | 5.740 | 5.240 | 0.292 |
| HB2 | 42 | 1.14 | 2.245 | 1.907 | 0.273 |
| HB3 | 41 | 0.956 | 2.132 | 1.455 | 0.256 |
| HD11 | 42 | 0.760 | 1.060 | 0.934 | 0.070 |
| HD12 | 31 | 0.760 | 1.060 | 0.954 | 0.063 |
| HD13 | 29 | 0.760 | 1.060 | 0.956 | 0.064 |
| HD21 | 39 | 0.760 | 1.04 | 0.900 | 0.073 |
| HD22 | 28 | 0.760 | 1.027 | 0.891 | 0.073 |
| HD23 | 28 | 0.760 | 1.027 | 0.891 | 0.073 |
| HG | 42 | 1.310 | 1.849 | 1.485 | 0.146 |
| HN | 4 | 2.665 | 3.263 | 3.036 | 0.261 |
| HN1 | 34 | 2.653 | 3.36 | 3.054 | 0.185 |
| HN2 | 21 | 2.653 | 3.310 | 3.031 | 0.209 |
| HN3 | 21 | 2.653 | 3.310 | 3.031 | 0.209 |
| C | 28 | 168.49 | 172.6 | 170.625 | 0.902 |
| CA | 37 | 48.01 | 57.77 | 54.131 | 2.919 |
| CB | 37 | 35.34 | 41.39 | 37.795 | 1.679 |
| CD1 | 33 | 20.8 | 24.0 | 22.948 | 1.045 |
| CD2 | 33 | 21.10 | 24.12 | 22.536 | 0.993 |
| CG | 33 | 24.28 | 25.6 | 24.800 | 0.329 |
| CN | 29 | 29.33 | 32.2 | 30.781 | 0.796 |
| NC | 14 | 29.08 | 126.30 | 68.057 | 45.118 |
|
|
|
|
|
|
|
| MLS | HA | 1 | 4.59 | 4.59 | 4.590 | |
| HB2 | 1 | 4.19 | 4.19 | 4.190 | |
| HB3 | 1 | 4.05 | 4.05 | 4.050 | |
| HN1 | 1 | 2.54 | 2.54 | 2.540 | |
| HN2 | 1 | 2.54 | 2.54 | 2.540 | |
| HN3 | 1 | 2.54 | 2.54 | 2.540 | |
| MLU | HA | 7 | 3.70 | 4.70 | 4.349 | 0.448 |
| HB2 | 7 | 1.81 | 2.22 | 1.966 | 0.192 |
| HB3 | 7 | 1.63 | 1.69 | 1.650 | 0.022 |
| HCN1 | 7 | 2.60 | 3.22 | 2.826 | 0.279 |
| HD11 | 7 | 0.87 | 0.98 | 0.909 | 0.037 |
| HD21 | 7 | 0.88 | 0.93 | 0.893 | 0.017 |
| HG | 7 | 1.32 | 1.45 | 1.391 | 0.051 |
| C | 5 | 167.0 | 170.0 | 169.280 | 1.277 |
| CA | 7 | 59.0 | 68.4 | 61.843 | 4.485 |
| CB | 7 | 36.3 | 38.3 | 37.100 | 0.854 |
| CD1 | 7 | 23.4 | 24.0 | 23.686 | 0.241 |
| CD2 | 7 | 21.7 | 22.5 | 22.243 | 0.294 |
| CG | 7 | 24.4 | 25.3 | 24.686 | 0.422 |
| CN | 7 | 29.3 | 40.9 | 32.829 | 5.519 |
| MLY | H | 11 | 2.807 | 9.224 | 7.092 | 2.192 |
| HA | 12 | 4.103 | 5.58 | 4.602 | 0.434 |
| HB2 | 13 | 1.454 | 3.025 | 1.934 | 0.464 |
| HB3 | 13 | 1.235 | 2.929 | 1.873 | 0.465 |
| HD2 | 11 | 1.59 | 1.797 | 1.691 | 0.078 |
| HD3 | 11 | 1.393 | 1.834 | 1.684 | 0.121 |
| HE2 | 12 | 2.651 | 3.422 | 3.070 | 0.188 |
| HE3 | 12 | 2.884 | 3.422 | 3.095 | 0.143 |
| HG2 | 11 | 1.118 | 1.4784 | 1.309 | 0.132 |
| HG3 | 11 | 1.027 | 1.543 | 1.360 | 0.143 |
| HH1 | 8 | 2.717 | 2.924 | 2.823 | 0.067 |
| HH11 | 3 | 2.813 | 2.944 | 2.885 | 0.067 |
| HH12 | 1 | 2.813 | 2.813 | 2.813 | |
| HH13 | 1 | 2.813 | 2.813 | 2.813 | |
| HH2 | 8 | 2.717 | 2.924 | 2.823 | 0.067 |
| HH21 | 2 | 2.8990 | 2.944 | 2.922 | 0.032 |
| HZ | 1 | 7.148 | 7.148 | 7.148 | |
| C | 10 | 45.287 | 176.491 | 148.985 | 54.656 |
| CA | 12 | 52.972 | 57.243 | 55.108 | 1.387 |
| CB | 13 | 32.301 | 35.515 | 33.965 | 1.252 |
| CD | 11 | 25.982 | 28.939 | 26.763 | 0.795 |
| CE | 12 | 43.159 | 60.246 | 58.410 | 4.827 |
| CG | 11 | 24.037 | 25.346 | 24.764 | 0.441 |
| CH1 | 3 | 45.246 | 45.478 | 45.357 | 0.116 |
| CH2 | 2 | 45.3473 | 45.478 | 45.413 | 0.092 |
| N | 8 | 112.442 | 127.611 | 120.354 | 4.754 |
| MLZ | H | 1 | 2.25 | 2.25 | 2.250 | |
| HA | 1 | 4.65 | 4.65 | 4.650 | |
| HB2 | 1 | 1.51 | 1.51 | 1.510 | |
| HB3 | 1 | 1.76 | 1.76 | 1.760 | |
| HD3 | 1 | 1.63 | 1.63 | 1.630 | |
| HE3 | 1 | 2.93 | 2.93 | 2.930 | |
| HG3 | 1 | 1.14 | 1.14 | 1.140 | |
| HZ1 | 1 | 7.58 | 7.58 | 7.580 | |
| HZ2 | 1 | 7.58 | 7.58 | 7.580 | |
| HZ3 | 1 | 7.58 | 7.58 | 7.580 | |
| MM7 | H1' | 1 | 5.05 | 5.05 | 5.050 | |
| H12' | 1 | 2.32 | 2.32 | 2.320 | |
| H17 | 1 | 6.48 | 6.48 | 6.480 | |
| H22' | 1 | 2.6 | 2.6 | 2.600 | |
| H27 | 1 | 7.72 | 7.72 | 7.720 | |
| H3 | 1 | 5.17 | 5.17 | 5.170 | |
| H3' | 1 | 4.85 | 4.85 | 4.850 | |
| H4' | 1 | 4.17 | 4.17 | 4.170 | |
| H71 | 1 | 0.86 | 0.86 | 0.860 | |
| H72 | 1 | 0.86 | 0.86 | 0.860 | |
| H73 | 1 | 0.86 | 0.86 | 0.860 | |
| H81 | 1 | 3.44 | 3.44 | 3.440 | |
| H82 | 1 | 3.44 | 3.44 | 3.440 | |
| H83 | 1 | 3.44 | 3.44 | 3.440 | |
| MMO | HA | 5 | 4.134 | 5.736 | 4.934 | 0.756 |
| HC1 | 2 | 2.914 | 2.933 | 2.924 | 0.013 |
| HC2 | 1 | 2.914 | 2.914 | 2.914 | |
| HC3 | 1 | 2.914 | 2.914 | 2.914 | |
| HCB1 | 5 | 1.036 | 1.810 | 1.464 | 0.316 |
| HCB2 | 5 | -0.047 | 1.816 | 1.045 | 0.723 |
| HCD1 | 5 | 2.688 | 3.066 | 2.870 | 0.178 |
| HCD2 | 3 | 2.664 | 3.066 | 2.863 | 0.201 |
| HCG1 | 5 | 0.607 | 1.512 | 0.957 | 0.409 |
| HCG2 | 3 | -0.441 | 1.332 | 0.381 | 0.893 |
| HE | 3 | 6.802 | 6.977 | 6.879 | 0.089 |
| CA | 3 | 55.640 | 60.747 | 58.719 | 2.711 |
| CB | 3 | 26.001 | 28.315 | 27.439 | 1.255 |
| CD | 2 | 42.906 | 43.236 | 43.071 | 0.233 |
| CG | 3 | 26.619 | 27.596 | 27.044 | 0.501 |
| N | 3 | 2.056 | 2.896 | 2.565 | 0.447 |
| NE | 2 | 119.704 | 119.795 | 119.750 | 0.064 |
| MNV | H | 1 | 2.18 | 2.18 | 2.180 | |
| HA | 1 | 3.53 | 3.53 | 3.530 | |
| HB | 1 | 2.12 | 2.12 | 2.120 | |
| HG11 | 1 | 0.93 | 0.93 | 0.930 | |
| HG12 | 1 | 0.93 | 0.93 | 0.930 | |
| HG13 | 1 | 0.93 | 0.93 | 0.930 | |
| HG21 | 1 | 1.00 | 1.00 | 1.000 | |
| HG22 | 1 | 1.00 | 1.00 | 1.000 | |
| HG23 | 1 | 1.00 | 1.00 | 1.000 | |
| MOZ | H61 | 2 | 1.451 | 1.532 | 1.492 | 0.057 |
| H62 | 2 | 1.451 | 1.532 | 1.492 | 0.057 |
| H63 | 2 | 1.451 | 1.532 | 1.492 | 0.057 |
| MQC | H1 | 3 | 8.708 | 8.726 | 8.718 | 0.009 |
| H15 | 2 | 2.473 | 2.483 | 2.478 | 0.007 |
| H16 | 3 | 2.473 | 2.49 | 2.482 | 0.009 |
| H17 | 3 | 2.473 | 2.49 | 2.482 | 0.009 |
| H18 | 3 | 3.77 | 3.830 | 3.791 | 0.034 |
| H19 | 3 | 3.77 | 3.830 | 3.791 | 0.034 |
| H2 | 3 | 8.034 | 8.06 | 8.050 | 0.014 |
| H20 | 3 | 3.77 | 3.830 | 3.791 | 0.034 |
| H3 | 3 | 7.761 | 7.81 | 7.781 | 0.026 |
| H4 | 3 | 6.692 | 6.752 | 6.728 | 0.032 |
| H5 | 3 | 6.878 | 6.919 | 6.896 | 0.021 |
| H6 | 3 | 6.917 | 6.92 | 6.919 | 0.002 |
| H7 | 3 | 7.377 | 7.403 | 7.387 | 0.014 |
| H8 | 3 | 6.919 | 6.95 | 6.932 | 0.016 |
| MRA | H1' | 2 | 6.0639 | 6.1388 | 6.101 | 0.053 |
| H2 | 2 | 7.2990 | 7.4060 | 7.353 | 0.076 |
| H2' | 2 | 4.3553 | 4.3565 | 4.356 | 0.001 |
| H8 | 2 | 7.9303 | 8.0999 | 8.015 | 0.120 |
| HM'1 | 2 | 3.7880 | 3.8062 | 3.797 | 0.013 |
| HM'2 | 2 | 3.7880 | 3.8062 | 3.797 | 0.013 |
| HM'3 | 2 | 3.7880 | 3.8062 | 3.797 | 0.013 |
| C1' | 2 | 89.0089 | 89.1997 | 89.104 | 0.135 |
| C2 | 2 | 153.2355 | 153.5610 | 153.398 | 0.230 |
| C8 | 2 | 139.5652 | 140.2174 | 139.891 | 0.461 |
| CM2 | 2 | 60.0580 | 60.2205 | 60.139 | 0.115 |
| N1 | 2 | 218.3808 | 221.5849 | 219.983 | 2.266 |
| N3 | 2 | 214.9043 | 216.0682 | 215.486 | 0.823 |
| MRC | H1' | 2 | 5.6139 | 5.7693 | 5.692 | 0.110 |
| H2' | 2 | 4.0768 | 4.0802 | 4.079 | 0.002 |
| H5 | 2 | 5.1232 | 5.6947 | 5.409 | 0.404 |
| H6 | 2 | 7.4599 | 7.8850 | 7.672 | 0.301 |
| HM'1 | 2 | 3.6199 | 3.6759 | 3.648 | 0.040 |
| HM'2 | 2 | 3.6199 | 3.6759 | 3.648 | 0.040 |
| HM'3 | 2 | 3.6199 | 3.6759 | 3.648 | 0.040 |
| C1' | 2 | 89.4724 | 89.7467 | 89.610 | 0.194 |
| C5 | 2 | 97.4794 | 97.9571 | 97.718 | 0.338 |
| C6 | 2 | 138.4534 | 141.6532 | 140.053 | 2.263 |
| CM2 | 2 | 59.2154 | 59.3576 | 59.287 | 0.101 |
| MRG | H1 | 3 | 12.3926 | 13.1567 | 12.889 | 0.431 |
| H1' | 3 | 5.7288 | 6.0209 | 5.838 | 0.159 |
| H2' | 3 | 4.0460 | 4.2497 | 4.119 | 0.113 |
| H3' | 1 | 4.4031 | 4.4031 | 4.403 | |
| H8 | 3 | 7.0835 | 7.7030 | 7.333 | 0.327 |
| HM'1 | 3 | 3.7199 | 3.8175 | 3.773 | 0.049 |
| HM'2 | 3 | 3.7199 | 3.8175 | 3.773 | 0.049 |
| HM'3 | 3 | 3.7199 | 3.8175 | 3.773 | 0.049 |
| C1' | 3 | 88.2967 | 88.5669 | 88.422 | 0.136 |
| C8 | 3 | 135.5013 | 136.0220 | 135.735 | 0.265 |
| CM2 | 3 | 59.4395 | 59.6508 | 59.513 | 0.120 |
| N1 | 3 | 147.3316 | 148.3526 | 147.783 | 0.521 |
| MRU | H1' | 2 | 5.6504 | 5.7201 | 5.685 | 0.049 |
| H2' | 2 | 4.0399 | 4.2669 | 4.153 | 0.161 |
| H3 | 2 | 13.0818 | 13.2221 | 13.152 | 0.099 |
| H3' | 1 | 4.6604 | 4.6604 | 4.660 | |
| H5 | 2 | 5.1006 | 5.5008 | 5.301 | 0.283 |
| H6 | 2 | 7.6531 | 7.9273 | 7.790 | 0.194 |
| HM'1 | 2 | 3.6389 | 3.7058 | 3.672 | 0.047 |
| HM'2 | 2 | 3.6389 | 3.7058 | 3.672 | 0.047 |
| HM'3 | 2 | 3.6389 | 3.7058 | 3.672 | 0.047 |
| C1' | 2 | 88.7933 | 89.2947 | 89.044 | 0.355 |
| C5 | 2 | 103.3680 | 103.8136 | 103.591 | 0.315 |
| C6 | 2 | 140.6644 | 141.7421 | 141.203 | 0.762 |
| CM2 | 2 | 59.0209 | 59.1166 | 59.069 | 0.068 |
| N3 | 2 | 161.2582 | 161.6701 | 161.464 | 0.291 |
| MSE | H | 3 | 8.166 | 9.022 | 8.485 | 0.468 |
| HB2 | 1 | 2.541 | 2.541 | 2.541 | |
| HB3 | 1 | 2.541 | 2.541 | 2.541 | |
| HE1 | 1 | 1.122 | 1.122 | 1.122 | |
| HE2 | 1 | 1.122 | 1.122 | 1.122 | |
| HE3 | 1 | 1.122 | 1.122 | 1.122 | |
| HG2 | 1 | 2.352 | 2.352 | 2.352 | |
| HG3 | 1 | 2.352 | 2.352 | 2.352 | |
| C | 2 | 176.571 | 177.174 | 176.873 | 0.426 |
| CA | 2 | 58.948 | 61.052 | 60.000 | 1.488 |
| CB | 2 | 33.570 | 34.365 | 33.968 | 0.562 |
| N | 2 | 117.717 | 122.865 | 120.291 | 3.640 |
| MU | H1' | 10 | 5.667 | 5.889 | 5.752 | 0.089 |
| H3 | 8 | 12.889 | 13.804 | 13.380 | 0.319 |
| H5 | 10 | 5.025 | 5.754 | 5.330 | 0.295 |
| H6 | 10 | 7.531 | 8.078 | 7.763 | 0.186 |
| HM'1 | 10 | 3.362 | 3.690 | 3.607 | 0.121 |
| HM'2 | 10 | 3.362 | 3.690 | 3.607 | 0.121 |
| HM'3 | 10 | 3.362 | 3.690 | 3.607 | 0.121 |
| MUB | H1 | 1 | 5.221 | 5.221 | 5.221 | |
| H111 | 1 | 1.117 | 1.117 | 1.117 | |
| H112 | 1 | 1.117 | 1.117 | 1.117 | |
| H113 | 1 | 1.117 | 1.117 | 1.117 | |
| H2 | 1 | 3.660 | 3.660 | 3.660 | |
| H3 | 1 | 3.456 | 3.456 | 3.456 | |
| H4 | 1 | 4.054 | 4.054 | 4.054 | |
| H5 | 1 | 3.945 | 3.945 | 3.945 | |
| H61 | 1 | 3.601 | 3.601 | 3.601 | |
| H62 | 1 | 3.377 | 3.377 | 3.377 | |
| H81 | 1 | 1.837 | 1.837 | 1.837 | |
| H82 | 1 | 1.837 | 1.837 | 1.837 | |
| H83 | 1 | 1.837 | 1.837 | 1.837 | |
| C1 | 4 | 97.323 | 98.9 | 97.908 | 0.705 |
| C10 | 4 | 177.194 | 179.1 | 178.249 | 0.788 |
| C11 | 4 | 20.4 | 22.1 | 21.192 | 0.791 |
| C2 | 4 | 55.749 | 57.2 | 56.492 | 0.593 |
| C3 | 4 | 77.551 | 81.7 | 80.180 | 1.908 |
| C4 | 4 | 71.2 | 78.241 | 74.270 | 2.959 |
| C5 | 4 | 73.151 | 77.6 | 76.115 | 2.097 |
| C6 | 4 | 62.43 | 64.6 | 63.493 | 1.189 |
| C7 | 4 | 174.829 | 177.0 | 176.310 | 1.010 |
| C8 | 4 | 25.2 | 25.9 | 25.513 | 0.289 |
| C9 | 4 | 79.214 | 81.8 | 80.896 | 1.147 |
| MUR | H1 | 1 | 4.43 | 4.43 | 4.430 | |
| H11 | 1 | 1.42 | 1.42 | 1.420 | |
| H2 | 1 | 4.32 | 4.32 | 4.320 | |
| H8 | 1 | 2.01 | 2.01 | 2.010 | |
| H9 | 1 | 4.28 | 4.28 | 4.280 | |
| HH2 | 1 | 8.11 | 8.11 | 8.110 | |
| MVA | HA | 21 | 4.096 | 5.204 | 4.949 | 0.371 |
| HB | 21 | 2.066 | 2.412 | 2.203 | 0.095 |
| HG11 | 17 | 0.340 | 1.051 | 0.836 | 0.171 |
| HG12 | 15 | 0.714 | 1.051 | 0.878 | 0.113 |
| HG13 | 17 | 0.610 | 1.051 | 0.854 | 0.127 |
| HG21 | 19 | 0.387 | 0.910 | 0.754 | 0.170 |
| HG22 | 15 | 0.387 | 0.910 | 0.763 | 0.186 |
| HG23 | 15 | 0.387 | 0.910 | 0.763 | 0.186 |
| HN | 1 | 2.697 | 2.697 | 2.697 | |
| HN1 | 21 | 2.656 | 3.333 | 2.933 | 0.203 |
| HN2 | 17 | 2.656 | 3.098 | 2.856 | 0.132 |
| HN3 | 17 | 2.656 | 3.098 | 2.856 | 0.132 |
| C | 5 | 171.89 | 173.9 | 173.278 | 0.796 |
| CA | 5 | 57.8 | 62.72 | 58.888 | 2.145 |
| CB | 5 | 27.78 | 29.3 | 28.782 | 0.589 |
| CG1 | 4 | 18.7 | 19.13 | 18.858 | 0.188 |
| CG2 | 4 | 20.16 | 20.4 | 20.240 | 0.108 |
| CN | 4 | 29.07 | 29.9 | 29.643 | 0.385 |
| NC | 2 | 29.73 | 116.00 | 72.865 | 61.002 |
| MYR | H101 | 9 | 0.979 | 1.35 | 1.097 | 0.111 |
| H102 | 10 | 0.722 | 1.35 | 1.060 | 0.159 |
| H103 | 1 | 0.722 | 0.722 | 0.722 | |
| H111 | 9 | 0.77 | 1.140 | 1.033 | 0.115 |
| H112 | 10 | 0.91 | 1.140 | 1.038 | 0.081 |
| H113 | 1 | 0.947 | 0.947 | 0.947 | |
| H121 | 10 | 0.94 | 1.14 | 1.002 | 0.054 |
| H122 | 10 | 0.944 | 1.14 | 1.000 | 0.060 |
| H123 | 1 | 1.008 | 1.008 | 1.008 | |
| H131 | 9 | 0.900 | 1.28 | 1.000 | 0.137 |
| H132 | 10 | 0.900 | 1.28 | 1.008 | 0.131 |
| H133 | 1 | 1.077 | 1.077 | 1.077 | |
| H141 | 10 | 0.320 | 0.95 | 0.618 | 0.175 |
| H142 | 10 | 0.320 | 0.95 | 0.623 | 0.175 |
| H143 | 11 | 0.320 | 0.95 | 0.625 | 0.166 |
| H21 | 9 | 1.939 | 2.27 | 2.140 | 0.118 |
| H22 | 10 | 1.86 | 2.27 | 2.146 | 0.119 |
| H23 | 1 | 2.685 | 2.685 | 2.685 | |
| H31 | 10 | 1.0084 | 1.55 | 1.397 | 0.153 |
| H32 | 10 | 1.26 | 1.53 | 1.397 | 0.085 |
| H33 | 1 | 1.759 | 1.759 | 1.759 | |
| H41 | 9 | 0.979 | 1.21 | 1.102 | 0.068 |
| H42 | 10 | 0.78 | 1.21 | 1.081 | 0.123 |
| H43 | 1 | 1.159 | 1.159 | 1.159 | |
| H51 | 10 | 0.979 | 1.16 | 1.071 | 0.067 |
| H52 | 10 | 0.979 | 1.19 | 1.076 | 0.075 |
| H53 | 1 | 1.292 | 1.292 | 1.292 | |
| H61 | 9 | 0.979 | 1.35 | 1.097 | 0.111 |
| H62 | 10 | 0.791 | 1.35 | 1.067 | 0.143 |
| H63 | 1 | 0.791 | 0.791 | 0.791 | |
| H71 | 9 | 0.979 | 1.35 | 1.097 | 0.111 |
| H72 | 9 | 0.979 | 1.35 | 1.097 | 0.111 |
| H81 | 9 | 0.979 | 1.140 | 1.069 | 0.059 |
| H82 | 9 | 0.979 | 1.140 | 1.069 | 0.059 |
| H91 | 9 | 0.979 | 1.35 | 1.097 | 0.111 |
| H92 | 10 | 0.464 | 1.35 | 1.034 | 0.226 |
| H93 | 1 | 0.648 | 0.648 | 0.648 | |
| C | 1 | 178.1 | 178.1 | 178.100 | |
| C1 | 1 | 178.319 | 178.319 | 178.319 | |
| C10 | 8 | 31.132 | 32.966 | 31.670 | 0.657 |
| C11 | 8 | 31.132 | 32.774 | 31.521 | 0.524 |
| C12 | 8 | 33.265 | 35.062 | 33.844 | 0.622 |
| C13 | 8 | 24.002 | 25.909 | 24.578 | 0.716 |
| C14 | 8 | 15.880 | 17.1 | 16.187 | 0.460 |
| C2 | 8 | 37.150 | 38.00 | 37.421 | 0.280 |
| C3 | 8 | 27.150 | 27.5 | 27.330 | 0.124 |
| C4 | 8 | 31.030 | 31.7 | 31.179 | 0.224 |
| C5 | 8 | 31.132 | 32.601 | 31.587 | 0.507 |
| C6 | 8 | 31.132 | 32.633 | 31.628 | 0.567 |
| C7 | 7 | 31.132 | 32.8 | 31.542 | 0.573 |
| C8 | 7 | 31.132 | 32.1 | 31.442 | 0.323 |
| C9 | 8 | 31.132 | 32.8 | 31.634 | 0.591 |
| N | H1' | 1 | 5.454 | 5.454 | 5.454 | |
| H2' | 1 | 4.347 | 4.347 | 4.347 | |
| H3' | 1 | 4.391 | 4.391 | 4.391 | |
| H4' | 1 | 4.320 | 4.320 | 4.320 | |
| H5'' | 1 | 4.101 | 4.101 | 4.101 | |
| H6 | 1 | 8.704 | 8.704 | 8.704 | |
| H7 | 1 | 9.541 | 9.541 | 9.541 | |
| N4S | H1' | 1 | 6.09 | 6.09 | 6.090 | |
| H2' | 1 | 2.06 | 2.06 | 2.060 | |
| H2'' | 1 | 2.52 | 2.52 | 2.520 | |
| H3' | 1 | 4.84 | 4.84 | 4.840 | |
| H4' | 1 | 4.16 | 4.16 | 4.160 | |
| H41 | 1 | 8.47 | 8.47 | 8.470 | |
| H5 | 1 | 5.38 | 5.38 | 5.380 | |
| H5' | 1 | 4.27 | 4.27 | 4.270 | |
| H5'' | 1 | 4.06 | 4.06 | 4.060 | |
| H6 | 1 | 7.58 | 7.58 | 7.580 | |
| HA1 | 1 | 2.67 | 2.67 | 2.670 | |
| HA2 | 1 | 1.99 | 1.99 | 1.990 | |
| HB1 | 1 | 1.72 | 1.72 | 1.720 | |
| HB2 | 1 | 1.62 | 1.62 | 1.620 | |
| HC1 | 1 | 3.10 | 3.10 | 3.100 | |
| HC2 | 1 | 2.91 | 2.91 | 2.910 | |
| HE1 | 1 | 1.85 | 1.85 | 1.850 | |
| P | 1 | -1.04 | -1.04 | -1.040 | |
| N9K | H11 | 1 | 8.030 | 8.030 | 8.030 | |
| NAD | H1B | 1 | 6.0125 | 6.0125 | 6.013 | |
| H1D | 1 | 6.0744 | 6.0744 | 6.074 | |
| H2A | 1 | 8.1486 | 8.1486 | 8.149 | |
| H2B | 1 | 4.7519 | 4.7519 | 4.752 | |
| H2D | 1 | 4.4710 | 4.4710 | 4.471 | |
| H2N | 1 | 9.3124 | 9.3124 | 9.312 | |
| H3B | 1 | 4.5017 | 4.5017 | 4.502 | |
| H3D | 1 | 4.4170 | 4.4170 | 4.417 | |
| H4B | 1 | 4.3696 | 4.3696 | 4.370 | |
| H4D | 1 | 4.5320 | 4.5320 | 4.532 | |
| H4N | 1 | 8.8234 | 8.8234 | 8.823 | |
| H51A | 1 | 4.2081 | 4.2081 | 4.208 | |
| H51N | 1 | 4.2198 | 4.2198 | 4.220 | |
| H52A | 1 | 4.2580 | 4.2580 | 4.258 | |
| H52N | 1 | 4.3631 | 4.3631 | 4.363 | |
| H5N | 1 | 8.1744 | 8.1744 | 8.174 | |
| H61A | 1 | 6.8530 | 6.8530 | 6.853 | |
| H62A | 1 | 6.8530 | 6.8530 | 6.853 | |
| H6N | 1 | 9.1222 | 9.1222 | 9.122 | |
| H8A | 1 | 8.4291 | 8.4291 | 8.429 | |
| C1B | 1 | 89.0823 | 89.0823 | 89.082 | |
| C1D | 1 | 102.6305 | 102.6305 | 102.631 | |
| C2A | 1 | 155.3908 | 155.3908 | 155.391 | |
| C2B | 1 | 76.3573 | 76.3573 | 76.357 | |
| C2D | 1 | 80.0984 | 80.0984 | 80.098 | |
| C2N | 1 | 142.4335 | 142.4335 | 142.434 | |
| C3B | 1 | 73.0063 | 73.0063 | 73.006 | |
| C3D | 1 | 73.1320 | 73.1320 | 73.132 | |
| C4B | 1 | 86.4508 | 86.4508 | 86.451 | |
| C4D | 1 | 89.4989 | 89.4989 | 89.499 | |
| C4N | 1 | 148.1857 | 148.1857 | 148.186 | |
| C5B | 1 | 162.7373 | 162.7373 | 162.737 | |
| C5D | 1 | 162.3475 | 162.3475 | 162.348 | |
| C5N | 1 | 131.0773 | 131.0773 | 131.077 | |
| C6N | 1 | 144.9399 | 144.9399 | 144.940 | |
| C8A | 1 | 142.1738 | 142.1738 | 142.174 | |
| NAG | H | 2 | 8.36 | 8.41 | 8.385 | 0.035 |
| H1 | 34 | 3.4093 | 5.07 | 4.581 | 0.340 |
| H1' | 7 | 3.444 | 4.950 | 4.520 | 0.735 |
| H2 | 28 | 3.056 | 7.835 | 4.040 | 1.092 |
| H2' | 7 | 3.750 | 3.890 | 3.850 | 0.068 |
| H3 | 26 | 3.145 | 3.9568 | 3.590 | 0.251 |
| H3' | 7 | 3.750 | 176.500 | 53.107 | 84.293 |
| H4 | 26 | 2.841 | 3.9568 | 3.500 | 0.357 |
| H4' | 7 | 3.444 | 25.140 | 9.643 | 10.587 |
| H5 | 28 | 1.882 | 3.806 | 3.279 | 0.523 |
| H5' | 7 | 3.750 | 100.760 | 59.184 | 51.854 |
| H6 | 2 | 3.86 | 3.86 | 3.860 | 0.000 |
| H61 | 20 | 2.552 | 3.974 | 3.655 | 0.373 |
| H62 | 20 | 3.037 | 4.011 | 3.633 | 0.286 |
| H8 | 17 | 1.93 | 2.141 | 2.021 | 0.064 |
| H81 | 13 | 1.780 | 2.053 | 1.988 | 0.073 |
| H82 | 13 | 1.780 | 2.053 | 1.988 | 0.073 |
| H83 | 15 | 1.780 | 2.053 | 1.982 | 0.070 |
| HC2 | 2 | 3.653 | 3.691 | 3.672 | 0.027 |
| HC3 | 2 | 3.447 | 3.485 | 3.466 | 0.027 |
| HC4 | 2 | 3.345 | 3.350 | 3.348 | 0.004 |
| HH2 | 1 | 8.35 | 8.35 | 8.350 | |
| HN2 | 10 | 7.831 | 8.553 | 8.204 | 0.269 |
| HO6 | 2 | 3.801 | 3.856 | 3.829 | 0.039 |
| Me | 7 | 25.140 | 74.470 | 53.329 | 26.368 |
| C | 7 | 56.460 | 176.500 | 107.906 | 64.164 |
| C1 | 30 | 80.68 | 105.41 | 97.932 | 9.261 |
| C1' | 7 | 72.700 | 100.760 | 92.743 | 13.692 |
| C2 | 23 | 55.214 | 67.971 | 58.096 | 2.553 |
| C2' | 7 | 56.460 | 73.970 | 61.463 | 8.544 |
| C3 | 22 | 72.94 | 79.6 | 76.063 | 1.620 |
| C3' | 7 | 4.950 | 74.470 | 54.607 | 33.922 |
| C4 | 23 | 70.748 | 85.3 | 76.270 | 4.322 |
| C4' | 7 | 3.890 | 72.700 | 53.040 | 33.576 |
| C5 | 25 | 75.44 | 81.75 | 77.703 | 1.576 |
| C5' | 7 | 3.750 | 73.970 | 53.907 | 34.264 |
| C6 | 19 | 60.69 | 66 | 63.239 | 1.686 |
| C7 | 16 | 174.747 | 178.4 | 177.020 | 0.899 |
| C8 | 29 | 22.134 | 26.0 | 24.868 | 0.901 |
| CC2 | 2 | 54.452 | 55.404 | 54.928 | 0.673 |
| CC3 | 2 | 73.788 | 75.184 | 74.486 | 0.987 |
| CC4 | 2 | 69.747 | 69.939 | 69.843 | 0.136 |
| CH3 | 1 | 22.83 | 22.83 | 22.830 | |
| N | 7 | 121.12 | 122.92 | 121.871 | 0.590 |
| N2 | 3 | 121.530 | 129.64 | 125.256 | 4.095 |
| NH | 6 | 7.665 | 8.081 | 7.898 | 0.160 |
| NH2 | 1 | 8.189 | 8.189 | 8.189 | |
| NAL | H | 4 | 7.512 | 8.240 | 7.907 | 0.303 |
| H1 | 4 | 7.547 | 9.022 | 7.991 | 0.692 |
| H10 | 1 | 4.781 | 4.781 | 4.781 | |
| H3 | 4 | 4.633 | 7.441 | 6.031 | 1.553 |
| H4 | 4 | 3.318 | 7.797 | 5.557 | 2.562 |
| H5 | 3 | 3.219 | 7.377 | 4.605 | 2.400 |
| H6 | 3 | 7.358 | 7.714 | 7.513 | 0.182 |
| H7 | 2 | 7.549 | 7.640 | 7.595 | 0.064 |
| H8 | 2 | 7.754 | 7.882 | 7.818 | 0.091 |
| H91 | 3 | 3.084 | 7.849 | 4.735 | 2.698 |
| H92 | 3 | 3.255 | 7.437 | 4.655 | 2.409 |
| HA | 3 | 4.870 | 4.919 | 4.890 | 0.026 |
| HB2 | 2 | 3.076 | 3.084 | 3.080 | 0.006 |
| HB3 | 2 | 3.788 | 3.820 | 3.804 | 0.023 |
| HD1 | 2 | 7.573 | 7.581 | 7.577 | 0.006 |
| HD2 | 2 | 7.432 | 7.440 | 7.436 | 0.006 |
| HE2 | 2 | 7.974 | 7.980 | 7.977 | 0.004 |
| HH1 | 2 | 7.540 | 7.546 | 7.543 | 0.004 |
| HH2 | 2 | 7.878 | 7.900 | 7.889 | 0.016 |
| HP | 2 | 7.510 | 7.518 | 7.514 | 0.006 |
| HXT | 1 | 7.430 | 7.430 | 7.430 | |
| HZ1 | 2 | 7.847 | 7.860 | 7.854 | 0.009 |
| C10 | 1 | 58.007 | 58.007 | 58.007 | |
| NAM | H | 2 | 7.63 | 7.95 | 7.790 | 0.226 |
| H1 | 2 | 4.33 | 4.47 | 4.400 | 0.099 |
| H2 | 2 | 3.7 | 3.78 | 3.740 | 0.057 |
| H3 | 2 | 3.56 | 3.6 | 3.580 | 0.028 |
| H4 | 2 | 3.78 | 3.82 | 3.800 | 0.028 |
| H5 | 2 | 3.43 | 3.47 | 3.450 | 0.028 |
| H6 | 2 | 3.82 | 3.90 | 3.860 | 0.057 |
| C1 | 2 | 101.9 | 102.69 | 102.295 | 0.559 |
| C2 | 2 | 55.4 | 56.7 | 56.050 | 0.919 |
| C3 | 2 | 80.08 | 80.08 | 80.080 | 0.000 |
| C4 | 2 | 75.62 | 76.09 | 75.855 | 0.332 |
| C5 | 2 | 75.81 | 75.81 | 75.810 | 0.000 |
| C6 | 2 | 61.06 | 61.89 | 61.475 | 0.587 |
| C8 | 2 | 23.02 | 23.11 | 23.065 | 0.064 |
| N | 2 | 121.9 | 122.96 | 122.430 | 0.750 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| NAP | H1 | 1 | 6.286 | 6.286 | 6.286 | |
| H11 | 1 | 5.775 | 5.775 | 5.775 | |
| H21 | 1 | 5.767 | 5.767 | 5.767 | |
| 1H14 | 1 | 3.546 | 3.546 | 3.546 | |
| 1H17 | 1 | 3.515 | 3.515 | 3.515 | |
| 1H20 | 1 | 3.558 | 3.558 | 3.558 | |
| 1H9 | 1 | 2.542 | 2.542 | 2.542 | |
| 1HN4 | 1 | 11.893 | 11.893 | 11.893 | |
| 1HN7 | 1 | 9.203 | 9.203 | 9.203 | |
| 2H14 | 1 | 3.546 | 3.546 | 3.546 | |
| 2H17 | 1 | 3.515 | 3.515 | 3.515 | |
| 2H20 | 1 | 3.558 | 3.558 | 3.558 | |
| 2H9 | 1 | 3.356 | 3.356 | 3.356 | |
| 2HN4 | 1 | 6.904 | 6.904 | 6.904 | |
| 3H14 | 1 | 3.546 | 3.546 | 3.546 | |
| 3H17 | 1 | 3.515 | 3.515 | 3.515 | |
| 3H20 | 1 | 3.558 | 3.558 | 3.558 | |
| AH1* | 1 | 6.748 | 6.748 | 6.748 | |
| AH2 | 1 | 7.342 | 7.342 | 7.342 | |
| AH2* | 1 | 4.621 | 4.621 | 4.621 | |
| AH3* | 1 | 4.514 | 4.514 | 4.514 | |
| AH4* | 1 | 4.227 | 4.227 | 4.227 | |
| AH51 | 1 | 4.066 | 4.066 | 4.066 | |
| AH52 | 1 | 4.213 | 4.213 | 4.213 | |
| AH61 | 1 | 6.506 | 6.506 | 6.506 | |
| AH8 | 1 | 7.984 | 7.984 | 7.984 | |
| NH1* | 1 | 4.526 | 4.526 | 4.526 | |
| NH2 | 1 | 7.300 | 7.300 | 7.300 | |
| NH2* | 1 | 3.533 | 3.533 | 3.533 | |
| NH4* | 1 | 3.612 | 3.612 | 3.612 | |
| NH41 | 1 | 3.339 | 3.339 | 3.339 | |
| NH42 | 1 | 3.463 | 3.463 | 3.463 | |
| NH5 | 1 | 5.610 | 5.610 | 5.610 | |
| NH51 | 1 | 3.682 | 3.682 | 3.682 | |
| NH52 | 1 | 4.069 | 4.069 | 4.069 | |
| NH6 | 1 | 6.778 | 6.778 | 6.778 | |
| NH71 | 1 | 7.545 | 7.545 | 7.545 | |
| NH72 | 1 | 8.418 | 8.418 | 8.418 | |
| NHO3 | 1 | 6.410 | 6.410 | 6.410 | |
| NAZ | H35 | 2 | 12.595 | 12.709 | 12.652 | 0.081 |
| H36 | 2 | 3.669 | 3.706 | 3.688 | 0.026 |
| H37 | 2 | 4.105 | 4.113 | 4.109 | 0.006 |
| H38 | 2 | 3.329 | 3.341 | 3.335 | 0.008 |
| H39 | 2 | 3.397 | 3.454 | 3.426 | 0.040 |
| H40 | 2 | 8.748 | 8.793 | 8.771 | 0.032 |
| H41 | 2 | 3.27 | 3.298 | 3.284 | 0.020 |
| H42 | 2 | 3.168 | 3.197 | 3.183 | 0.021 |
| H43 | 2 | 2.589 | 2.631 | 2.610 | 0.030 |
| H44 | 2 | 2.409 | 2.483 | 2.446 | 0.052 |
| H45 | 2 | 7.63 | 7.766 | 7.698 | 0.096 |
| H46 | 2 | 6.493 | 6.664 | 6.579 | 0.121 |
| H47 | 2 | 5.978 | 6.159 | 6.069 | 0.128 |
| H48 | 2 | 6.18 | 6.465 | 6.323 | 0.202 |
| H49 | 2 | 10.664 | 10.914 | 10.789 | 0.177 |
| H50 | 2 | 1.71 | 1.815 | 1.763 | 0.074 |
| H53 | 2 | 2.767 | 2.788 | 2.778 | 0.015 |
| H55 | 2 | 8.438 | 8.466 | 8.452 | 0.020 |
| H56 | 2 | 5.845 | 5.903 | 5.874 | 0.041 |
| H57 | 2 | 6.899 | 6.997 | 6.948 | 0.069 |
| H58 | 2 | 6.283 | 6.377 | 6.330 | 0.066 |
| H59 | 2 | 6.673 | 6.787 | 6.730 | 0.081 |
| NCX | H1' | 1 | 5.75 | 5.75 | 5.750 | |
| H2 | 1 | 7.40 | 7.40 | 7.400 | |
| H2' | 1 | 2.35 | 2.35 | 2.350 | |
| H2'' | 1 | 2.60 | 2.60 | 2.600 | |
| H3 | 1 | 6.87 | 6.87 | 6.870 | |
| H3' | 1 | 4.93 | 4.93 | 4.930 | |
| H4' | 1 | 4.27 | 4.27 | 4.270 | |
| H5' | 1 | 3.95 | 3.95 | 3.950 | |
| H5'' | 1 | 4.09 | 4.09 | 4.090 | |
| H6 | 1 | 7.92 | 7.92 | 7.920 | |
| H8 | 1 | 7.96 | 7.96 | 7.960 | |
| HH71 | 1 | 6.64 | 6.64 | 6.640 | |
| HH72 | 1 | 7.44 | 7.44 | 7.440 | |
| P | 1 | -4.19 | -4.19 | -4.190 | |
| NDG | H1 | 1 | 4.819 | 4.819 | 4.819 | |
| H2 | 1 | 3.953 | 3.953 | 3.953 | |
| H3 | 1 | 3.841 | 3.841 | 3.841 | |
| H4 | 1 | 3.610 | 3.610 | 3.610 | |
| H5 | 1 | 3.907 | 3.907 | 3.907 | |
| H6C1 | 1 | 3.842 | 3.842 | 3.842 | |
| H6C2 | 1 | 3.842 | 3.842 | 3.842 | |
| H8C1 | 1 | 2.042 | 2.042 | 2.042 | |
| H8C2 | 1 | 2.042 | 2.042 | 2.042 | |
| H8C3 | 1 | 2.042 | 2.042 | 2.042 | |
| HA | 1 | 8.101 | 8.101 | 8.101 | |
| C1 | 1 | 99.152 | 99.152 | 99.152 | |
| C2 | 1 | 56.252 | 56.252 | 56.252 | |
| C3 | 1 | 72.537 | 72.537 | 72.537 | |
| C4 | 1 | 80.598 | 80.598 | 80.598 | |
| C5 | 1 | 62.515 | 62.515 | 62.515 | |
| C6 | 1 | 73.342 | 73.342 | 73.342 | |
| NDP | H1B | 1 | 6.707 | 6.707 | 6.707 | |
| H1D | 1 | 4.521 | 4.521 | 4.521 | |
| H21N | 1 | 4.434 | 4.434 | 4.434 | |
| H2A | 1 | 4.569 | 4.569 | 4.569 | |
| H2B | 1 | 6.707 | 6.707 | 6.707 | |
| H2N | 1 | 7.353 | 7.353 | 7.353 | |
| H3D | 1 | 3.717 | 3.717 | 3.717 | |
| H41N | 1 | 3.389 | 3.389 | 3.389 | |
| H42N | 1 | 3.528 | 3.528 | 3.528 | |
| H4B | 1 | 4.160 | 4.160 | 4.160 | |
| H4D | 1 | 3.717 | 3.717 | 3.717 | |
| H51A | 1 | 4.208 | 4.208 | 4.208 | |
| H51N | 1 | 4.019 | 4.019 | 4.019 | |
| H52A | 1 | 4.058 | 4.058 | 4.058 | |
| H52N | 1 | 4.019 | 4.019 | 4.019 | |
| H5N | 1 | 5.724 | 5.724 | 5.724 | |
| H61A | 1 | 7.917 | 7.917 | 7.917 | |
| H62A | 1 | 8.082 | 8.082 | 8.082 | |
| H6N | 1 | 6.689 | 6.689 | 6.689 | |
| H71N | 1 | 8.766 | 8.766 | 8.766 | |
| H72N | 1 | 8.182 | 8.182 | 8.182 | |
| H8A | 1 | 7.968 | 7.968 | 7.968 | |
| HO3A | 1 | 4.511 | 4.511 | 4.511 | |
| HO3N | 1 | 4.444 | 4.444 | 4.444 | |
| HOA2 | 1 | 7.332 | 7.332 | 7.332 | |
| NEP | C | 1 | 178.498 | 178.498 | 178.498 | |
| CA | 1 | 60.021 | 60.021 | 60.021 | |
| CB | 1 | 28.969 | 28.969 | 28.969 | |
| NFA | H | 5 | 7.682 | 8.110 | 7.810 | 0.176 |
| H2 | 1 | 1.752 | 1.752 | 1.752 | |
| HA | 5 | 4.515 | 4.65 | 4.569 | 0.067 |
| HB2 | 5 | 2.703 | 3.43 | 3.109 | 0.329 |
| HB3 | 5 | 2.82 | 3.279 | 2.976 | 0.183 |
| HD1 | 4 | 6.97 | 7.354 | 7.199 | 0.184 |
| HD2 | 3 | 7.257 | 7.354 | 7.317 | 0.053 |
| HE1 | 4 | 7.206 | 7.50 | 7.327 | 0.133 |
| HE2 | 1 | 7.206 | 7.206 | 7.206 | |
| HZ | 4 | 7.093 | 7.40 | 7.235 | 0.130 |
| CA | 2 | 57.338 | 57.724 | 57.531 | 0.273 |
| CB | 2 | 39.452 | 39.898 | 39.675 | 0.315 |
| CD1 | 1 | 131.545 | 131.545 | 131.545 | |
| CD2 | 1 | 131.545 | 131.545 | 131.545 | |
| CZ | 1 | 128.498 | 128.498 | 128.498 | |
| NFK | H10 | 4 | 7.678 | 7.683 | 7.681 | 0.003 |
| H11 | 4 | 7.551 | 8.246 | 7.900 | 0.400 |
| H13 | 4 | 8.387 | 8.890 | 8.638 | 0.290 |
| H2 | 4 | 5.002 | 5.005 | 5.004 | 0.002 |
| H6 | 4 | 3.706 | 3.711 | 3.709 | 0.003 |
| H7 | 4 | 3.706 | 3.711 | 3.709 | 0.003 |
| H8 | 4 | 8.010 | 8.054 | 8.032 | 0.024 |
| H9 | 4 | 7.364 | 7.375 | 7.370 | 0.005 |
| CA | 4 | 52.428 | 52.500 | 52.464 | 0.042 |
| CAF | 4 | 167.760 | 198.706 | 183.247 | 17.850 |
| CAG | 4 | 137.659 | 138.355 | 137.993 | 0.377 |
| CAH | 4 | 127.635 | 127.665 | 127.650 | 0.017 |
| CAI | 4 | 120.458 | 125.434 | 122.959 | 2.832 |
| CAJ | 4 | 133.715 | 134.538 | 134.120 | 0.464 |
| CB | 4 | 43.771 | 43.774 | 43.773 | 0.002 |
| CG | 2 | 204.475 | 204.475 | 204.475 | 0.000 |
| NGH | H1 | 1 | 4.210 | 4.210 | 4.210 | |
| H101 | 1 | 6.633 | 6.633 | 6.633 | |
| H102 | 1 | 7.500 | 7.500 | 7.500 | |
| H131 | 1 | 0.928 | 0.928 | 0.928 | |
| H132 | 1 | 0.928 | 0.928 | 0.928 | |
| H133 | 1 | 0.928 | 0.928 | 0.928 | |
| H141 | 1 | 0.928 | 0.928 | 0.928 | |
| H142 | 1 | 0.928 | 0.928 | 0.928 | |
| H143 | 1 | 0.928 | 0.928 | 0.928 | |
| H2 | 1 | 4.516 | 4.516 | 4.516 | |
| H4 | 1 | 3.543 | 3.543 | 3.543 | |
| H5 | 1 | 2.170 | 2.170 | 2.170 | |
| H71 | 1 | 3.790 | 3.790 | 3.790 | |
| H72 | 1 | 3.790 | 3.790 | 3.790 | |
| H73 | 1 | 3.790 | 3.790 | 3.790 | |
| H91 | 1 | 7.500 | 7.500 | 7.500 | |
| H92 | 1 | 6.633 | 6.633 | 6.633 | |
| HN1 | 1 | 11.418 | 11.418 | 11.418 | |
| NH2 | H1 | 1 | 5.63 | 5.63 | 5.630 | |
| H2 | 1 | 6.78 | 6.78 | 6.780 | |
| HC | 1 | 7.22 | 7.22 | 7.220 | |
| HN1 | 343 | 0.99 | 8.580 | 7.282 | 0.483 |
| HN2 | 318 | 0.99 | 8.277 | 7.209 | 0.469 |
| HT | 1 | 7.77 | 7.77 | 7.770 | |
| HT1 | 4 | 7.055 | 7.33 | 7.155 | 0.122 |
| HT2 | 4 | 6.922 | 7.400 | 7.163 | 0.257 |
| N | 70 | 95.2 | 117.51 | 107.449 | 2.744 |
| NE | 1 | 107.7 | 107.7 | 107.700 | |
| NH1 | 1 | 7.274 | 7.274 | 7.274 | |
| NH2 | 1 | 6.984 | 6.984 | 6.984 | |
| NT | 2 | 106.580 | 106.625 | 106.603 | 0.032 |
| NLE | H | 63 | 6.41 | 9.35 | 8.120 | 0.648 |
| HA | 66 | 3.736 | 5.124 | 4.485 | 0.394 |
| HB2 | 63 | 1.410 | 2.143 | 1.703 | 0.145 |
| HB3 | 43 | 1.334 | 2.143 | 1.811 | 0.228 |
| HD1 | 1 | 0.892 | 0.892 | 0.892 | |
| HD2 | 59 | 0.358 | 1.830 | 1.223 | 0.238 |
| HD3 | 36 | 0.66 | 1.419 | 1.262 | 0.196 |
| HE* | 1 | 0.944 | 0.944 | 0.944 | |
| HE1 | 49 | 0.159 | 0.931 | 0.807 | 0.175 |
| HE2 | 31 | 0.159 | 0.931 | 0.781 | 0.216 |
| HE3 | 31 | 0.159 | 0.931 | 0.781 | 0.216 |
| HG2 | 60 | 0.577 | 1.95 | 1.411 | 0.296 |
| HG3 | 39 | 0.695 | 1.690 | 1.341 | 0.258 |
| HN | 3 | 7.876 | 7.977 | 7.920 | 0.052 |
| CA | 20 | 47.7 | 60.66 | 51.581 | 2.694 |
| CB | 1 | 32.260 | 32.260 | 32.260 | |
| CE | 1 | 13.445 | 13.445 | 13.445 | |
| N | 2 | 127.553 | 132.41 | 129.982 | 3.434 |
| QD | 5 | 1.195 | 1.204 | 1.201 | 0.003 |
| QE | 5 | 0.795 | 0.806 | 0.799 | 0.005 |
| QG | 3 | 1.099 | 1.138 | 1.119 | 0.020 |
| NLG | H2 | 1 | 8.46 | 8.46 | 8.460 | |
| HA | 1 | 4.15 | 4.15 | 4.150 | |
| HBC1 | 1 | 2.13 | 2.13 | 2.130 | |
| HBC2 | 1 | 2.05 | 2.05 | 2.050 | |
| HGC1 | 1 | 2.42 | 2.42 | 2.420 | |
| HGC2 | 1 | 2.42 | 2.42 | 2.420 | |
| NLQ | H | 1 | 8.52 | 8.52 | 8.520 | |
| HA | 1 | 4.34 | 4.34 | 4.340 | |
| HB2 | 1 | 1.96 | 1.96 | 1.960 | |
| HB3 | 1 | 2.09 | 2.09 | 2.090 | |
| HE21 | 1 | 7.68 | 7.68 | 7.680 | |
| HE22 | 1 | 7.68 | 7.68 | 7.680 | |
| HG2 | 1 | 2.38 | 2.38 | 2.380 | |
| HG3 | 1 | 2.38 | 2.38 | 2.380 | |
| NLW | H | 9 | 7.71 | 8.406 | 8.060 | 0.251 |
| H1 | 1 | 0.921 | 0.921 | 0.921 | |
| H10 | 1 | 4.325 | 4.325 | 4.325 | |
| H2 | 1 | 0.921 | 0.921 | 0.921 | |
| H3 | 1 | 0.921 | 0.921 | 0.921 | |
| H4 | 1 | 1.660 | 1.660 | 1.660 | |
| H5 | 1 | 0.870 | 0.870 | 0.870 | |
| H6 | 1 | 0.870 | 0.870 | 0.870 | |
| H7 | 1 | 0.870 | 0.870 | 0.870 | |
| H9 | 1 | 1.639 | 1.639 | 1.639 | |
| HA | 8 | 4.15 | 4.450 | 4.300 | 0.092 |
| HB2 | 7 | 1.48 | 1.737 | 1.610 | 0.082 |
| HB3 | 7 | 1.48 | 2.033 | 1.697 | 0.192 |
| HD1 | 6 | 0.77 | 0.990 | 0.872 | 0.076 |
| HD11 | 1 | 0.90 | 0.90 | 0.900 | |
| HD12 | 1 | 0.90 | 0.90 | 0.900 | |
| HD13 | 1 | 0.90 | 0.90 | 0.900 | |
| HD2 | 6 | 0.75 | 0.990 | 0.882 | 0.080 |
| HD21 | 1 | 0.86 | 0.86 | 0.860 | |
| HD22 | 1 | 0.86 | 0.86 | 0.860 | |
| HD23 | 1 | 0.86 | 0.86 | 0.860 | |
| HG | 6 | 1.43 | 2.006 | 1.608 | 0.213 |
| HT1 | 4 | 7.15 | 7.22 | 7.187 | 0.029 |
| HT2 | 4 | 6.97 | 8.60 | 7.774 | 0.677 |
| C | 1 | 182.4 | 182.4 | 182.400 | |
| CA | 3 | 52.437 | 55.9 | 54.436 | 1.792 |
| CB | 2 | 39.769 | 44.5 | 42.135 | 3.345 |
| CD1 | 2 | 20.605 | 24.3 | 22.453 | 2.613 |
| CD2 | 2 | 22.436 | 23.3 | 22.868 | 0.611 |
| CG | 1 | 27.1 | 27.1 | 27.100 | |
| N | 3 | 115.0 | 125.43 | 121.621 | 5.756 |
| N2 | 1 | 106.0 | 106.0 | 106.000 | |
| NT | 1 | 108.04 | 108.04 | 108.040 | |
| NME | HN1 | 3 | 5.63 | 6.18 | 5.947 | 0.284 |
| HN2 | 3 | 6.78 | 7.00 | 6.860 | 0.122 |
| N | 3 | 99.3 | 101.3 | 100.600 | 1.127 |
| N2 | 1 | 104.5 | 104.5 | 104.500 | |
| NH21 | 1 | 6.65 | 6.65 | 6.650 | |
| NH22 | 1 | 7.60 | 7.60 | 7.600 | |
|
|
|
|
|
|
|
|
|
|
| NO1 | HB1C | 1 | 2.380 | 2.380 | 2.380 | |
| HB2C | 1 | 2.380 | 2.380 | 2.380 | |
| HB3C | 1 | 2.380 | 2.380 | 2.380 | |
| HE1 | 1 | 10.902 | 10.902 | 10.902 | |
| HF1C | 1 | 4.307 | 4.307 | 4.307 | |
| HF2C | 1 | 4.307 | 4.307 | 4.307 | |
| HH2 | 1 | 7.095 | 7.095 | 7.095 | |
| HZ2 | 1 | 7.973 | 7.973 | 7.973 | |
| HZ3 | 1 | 5.769 | 5.769 | 5.769 | |
| NP1 | HA1 | 1 | 3.123 | 3.123 | 3.123 | |
| HA2 | 1 | 3.123 | 3.123 | 3.123 | |
| HB1 | 1 | 2.083 | 2.083 | 2.083 | |
| HB2 | 1 | 2.083 | 2.083 | 2.083 | |
| HE1 | 1 | 6.988 | 6.988 | 6.988 | |
| HG1 | 1 | 3.577 | 3.577 | 3.577 | |
| HG2 | 1 | 3.577 | 3.577 | 3.577 | |
| NPP | HA1 | 1 | 3.138 | 3.138 | 3.138 | |
| HB1 | 1 | 2.090 | 2.090 | 2.090 | |
| HE1 | 1 | 7.089 | 7.089 | 7.089 | |
| HG1 | 1 | 3.563 | 3.563 | 3.563 | |
| HR1 | 1 | 7.603 | 7.603 | 7.603 | |
| HR2 | 1 | 8.169 | 8.169 | 8.169 | |
| HZ | 1 | 6.781 | 6.781 | 6.781 | |
| NT | H11 | 1 | 6.599 | 6.599 | 6.599 | |
| H13 | 1 | 7.668 | 7.668 | 7.668 | |
| H141 | 1 | 3.956 | 3.956 | 3.956 | |
| H142 | 1 | 3.956 | 3.956 | 3.956 | |
| H143 | 1 | 3.956 | 3.956 | 3.956 | |
| H161 | 1 | 2.559 | 2.559 | 2.559 | |
| H162 | 1 | 2.851 | 2.851 | 2.851 | |
| H171 | 1 | 3.557 | 3.557 | 3.557 | |
| H172 | 1 | 3.721 | 3.721 | 3.721 | |
| H21 | 1 | 4.004 | 4.004 | 4.004 | |
| H22 | 1 | 4.092 | 4.092 | 4.092 | |
| H5 | 1 | 6.702 | 6.702 | 6.702 | |
| H7 | 1 | 7.486 | 7.486 | 7.486 | |
| H81 | 1 | 4.021 | 4.021 | 4.021 | |
| H82 | 1 | 4.021 | 4.021 | 4.021 | |
| H83 | 1 | 4.021 | 4.021 | 4.021 | |
| HN01 | 1 | 8.442 | 8.442 | 8.442 | |
| HN02 | 1 | 8.442 | 8.442 | 8.442 | |
| HN10 | 1 | 8.442 | 8.442 | 8.442 | |
| HN4 | 1 | 8.919 | 8.919 | 8.919 | |
| HN6 | 1 | 9.284 | 9.284 | 9.284 | |
| HN8 | 1 | 8.919 | 8.919 | 8.919 | |
| HN9 | 1 | 8.442 | 8.442 | 8.442 | |
| NVA | H | 7 | 7.839 | 8.438 | 8.033 | 0.199 |
| HA | 6 | 3.565 | 4.585 | 4.292 | 0.373 |
| HB2 | 5 | 0.986 | 3.07 | 1.876 | 0.751 |
| HB3 | 5 | 1.473 | 3.28 | 1.954 | 0.757 |
| HD1 | 2 | 1.81 | 4.793 | 3.302 | 2.109 |
| HD2 | 4 | 1.81 | 4.409 | 3.743 | 1.289 |
| HD3 | 4 | 1.81 | 4.291 | 3.650 | 1.227 |
| HG2 | 6 | 1.388 | 2.230 | 1.842 | 0.406 |
| HG3 | 5 | 1.324 | 2.030 | 1.629 | 0.317 |
| CA | 2 | 36.96 | 55.123 | 46.042 | 12.843 |
| CB | 4 | 1.872 | 42.05 | 27.072 | 17.432 |
| CD | 3 | 52.583 | 59.26 | 54.813 | 3.851 |
| CG | 1 | 55.33 | 55.33 | 55.330 | |
| N | 1 | 115.86 | 115.86 | 115.860 | |
| O1F | H21 | 1 | 6.277 | 6.277 | 6.277 | |
| H231 | 1 | 3.619 | 3.619 | 3.619 | |
| H232 | 1 | 3.619 | 3.619 | 3.619 | |
| H233 | 1 | 3.619 | 3.619 | 3.619 | |
| H32 | 1 | 6.967 | 6.967 | 6.967 | |
| H331 | 1 | 3.795 | 3.795 | 3.795 | |
| H332 | 1 | 3.795 | 3.795 | 3.795 | |
| H333 | 1 | 3.795 | 3.795 | 3.795 | |
| H45 | 1 | 8.049 | 8.049 | 8.049 | |
| O6H | HA | 1 | 4.467 | 4.467 | 4.467 | |
| HB2 | 1 | 2.720 | 2.720 | 2.720 | |
| HE1 | 1 | 6.615 | 6.615 | 6.615 | |
| HE2 | 1 | 6.615 | 6.615 | 6.615 | |
| HF11 | 1 | 1.902 | 1.902 | 1.902 | |
| HF12 | 1 | 1.902 | 1.902 | 1.902 | |
| HF13 | 1 | 1.902 | 1.902 | 1.902 | |
| HH1 | 1 | 1.830 | 1.830 | 1.830 | |
| HH2 | 1 | 1.830 | 1.830 | 1.830 | |
| HH3 | 1 | 1.830 | 1.830 | 1.830 | |
| HN | 1 | 7.870 | 7.870 | 7.870 | |
| OCS | HA | 1 | 4.621 | 4.621 | 4.621 | |
| HB2 | 1 | 2.673 | 2.673 | 2.673 | |
| C | 1 | 176.987 | 176.987 | 176.987 | |
| CA | 1 | 53.578 | 53.578 | 53.578 | |
| N | 1 | 122.311 | 122.311 | 122.311 | |
| OHO | H | 4 | 7.61 | 8.61 | 8.110 | 0.577 |
| HA | 4 | 4.29 | 4.30 | 4.295 | 0.006 |
| HB2 | 4 | 1.77 | 1.92 | 1.845 | 0.087 |
| HB3 | 4 | 1.77 | 1.92 | 1.845 | 0.087 |
| HD2 | 4 | 3.67 | 3.68 | 3.675 | 0.006 |
| HD3 | 4 | 3.62 | 3.62 | 3.620 | 0.000 |
| HG2 | 4 | 1.40 | 2.00 | 1.700 | 0.346 |
| HG3 | 4 | 1.40 | 1.42 | 1.410 | 0.012 |
| HZ | 4 | 7.88 | 7.90 | 7.890 | 0.012 |
| C | 4 | 177.40 | 177.50 | 177.450 | 0.058 |
| CA | 4 | 55.20 | 55.30 | 55.250 | 0.058 |
| CB | 4 | 28.20 | 28.20 | 28.200 | 0.000 |
| CD | 4 | 51.30 | 52.30 | 51.800 | 0.577 |
| CG | 4 | 23.80 | 26.10 | 24.950 | 1.328 |
| N | 2 | 117.64 | 117.64 | 117.640 | 0.000 |
| OIA | HA | 4 | 4.396 | 4.632 | 4.516 | 0.126 |
| HB2 | 4 | 2.472 | 2.645 | 2.558 | 0.089 |
| HB3 | 4 | 2.438 | 2.516 | 2.478 | 0.042 |
| HE3 | 2 | 7.344 | 7.349 | 7.347 | 0.004 |
| HG | 4 | 3.746 | 3.771 | 3.759 | 0.011 |
| HH2 | 2 | 7.316 | 7.316 | 7.316 | 0.000 |
| HZ2 | 4 | 6.992 | 7.021 | 7.007 | 0.016 |
| HZ3 | 4 | 7.150 | 7.161 | 7.155 | 0.005 |
| C | 2 | 176.200 | 176.300 | 176.250 | 0.071 |
| CA | 4 | 53.448 | 53.906 | 53.684 | 0.227 |
| CB | 4 | 33.026 | 33.407 | 33.214 | 0.170 |
| CD1 | 3 | 184.100 | 184.400 | 184.267 | 0.153 |
| CD2 | 4 | 130.600 | 131.600 | 131.075 | 0.550 |
| CE2 | 3 | 144.200 | 144.300 | 144.267 | 0.058 |
| CE3 | 2 | 127.017 | 127.030 | 127.024 | 0.009 |
| CH2 | 2 | 131.239 | 131.247 | 131.243 | 0.006 |
| CZ2 | 4 | 113.225 | 113.401 | 113.304 | 0.079 |
| CZ3 | 2 | 125.639 | 125.650 | 125.645 | 0.008 |
| OLA | H10 | 2 | 5.162 | 5.167 | 5.165 | 0.004 |
| H111 | 2 | 1.838 | 1.838 | 1.838 | 0.000 |
| H112 | 2 | 1.838 | 1.838 | 1.838 | 0.000 |
| H161 | 2 | 0.910 | 0.910 | 0.910 | 0.000 |
| H181 | 2 | 0.832 | 0.832 | 0.832 | 0.000 |
| H182 | 2 | 0.832 | 0.832 | 0.832 | 0.000 |
| H183 | 2 | 0.832 | 0.832 | 0.832 | 0.000 |
| H21 | 2 | 1.838 | 1.838 | 1.838 | 0.000 |
| H22 | 2 | 1.838 | 1.838 | 1.838 | 0.000 |
| H81 | 2 | 1.832 | 1.836 | 1.834 | 0.003 |
| H82 | 2 | 1.832 | 1.835 | 1.834 | 0.002 |
| H9 | 2 | 5.155 | 5.167 | 5.161 | 0.008 |
| C10 | 2 | 133.713 | 133.713 | 133.713 | 0.000 |
| C18 | 2 | 17.312 | 17.312 | 17.312 | 0.000 |
| C2 | 2 | 41.008 | 41.008 | 41.008 | 0.000 |
| C8 | 2 | 29.568 | 29.568 | 29.568 | 0.000 |
| OMC | H1' | 3 | 5.538 | 5.712 | 5.620 | 0.087 |
| H2' | 3 | 4.285 | 4.414 | 4.330 | 0.073 |
| H3' | 2 | 4.389 | 4.429 | 4.409 | 0.028 |
| H4' | 2 | 3.826 | 3.842 | 3.834 | 0.011 |
| H5 | 3 | 5.326 | 5.391 | 5.352 | 0.034 |
| H6 | 3 | 7.555 | 7.89 | 7.668 | 0.193 |
| HM21 | 4 | 3.647 | 3.76 | 3.697 | 0.056 |
| HM22 | 2 | 3.727 | 3.76 | 3.744 | 0.023 |
| HM23 | 2 | 3.727 | 3.76 | 3.744 | 0.023 |
| HN41 | 2 | 6.89 | 8.105 | 7.498 | 0.859 |
| HN42 | 2 | 6.419 | 7.28 | 6.850 | 0.609 |
| CM2 | 1 | 60.2 | 60.2 | 60.200 | |
| P | 1 | -5.437 | -5.437 | -5.437 | |
| OMG | H1 | 4 | 10.624 | 13.269 | 12.301 | 1.155 |
| H1' | 15 | 5.44 | 9.257 | 6.010 | 0.912 |
| H2' | 12 | 4.078 | 5.89 | 4.656 | 0.544 |
| H21 | 2 | 8.017 | 8.529 | 8.273 | 0.362 |
| H22 | 3 | 6.242 | 6.736 | 6.480 | 0.247 |
| H3' | 13 | 4.086 | 5.416 | 4.560 | 0.356 |
| H4' | 7 | 3.62 | 4.802 | 4.151 | 0.393 |
| H5' | 9 | 3.33 | 4.096 | 3.880 | 0.254 |
| H5'' | 10 | 3.33 | 4.268 | 3.875 | 0.284 |
| H8 | 19 | 6.784 | 8.238 | 7.555 | 0.392 |
| HM2* | 4 | 3.703 | 3.789 | 3.732 | 0.039 |
| HM21 | 13 | 3.356 | 3.916 | 3.570 | 0.163 |
| HM22 | 11 | 3.38 | 3.916 | 3.606 | 0.151 |
| HM23 | 11 | 3.38 | 3.916 | 3.606 | 0.151 |
| HN1 | 6 | 10.84 | 13.26 | 12.433 | 0.894 |
| C1' | 4 | 88.712 | 89.785 | 89.154 | 0.478 |
| C2' | 4 | 80.56 | 83.932 | 82.920 | 1.581 |
| C3' | 3 | 69.13 | 70.43 | 69.967 | 0.726 |
| C5' | 2 | 64.14 | 64.93 | 64.535 | 0.559 |
| C8 | 10 | 133.3 | 137.960 | 135.376 | 1.740 |
| CM2 | 3 | 56.95 | 58.78 | 57.643 | 0.992 |
| N1 | 1 | 145.320 | 145.320 | 145.320 | |
| OMT | HA | 2 | 4.581 | 4.587 | 4.584 | 0.004 |
| HB2 | 2 | 2.405 | 2.414 | 2.410 | 0.006 |
| HB3 | 2 | 2.233 | 2.242 | 2.238 | 0.006 |
| HE | 2 | 3.121 | 3.130 | 3.126 | 0.006 |
| HG | 2 | 3.330 | 3.338 | 3.334 | 0.006 |
| CA | 2 | 54.830 | 54.884 | 54.857 | 0.038 |
| CB | 2 | 26.488 | 26.492 | 26.490 | 0.003 |
| CE | 2 | 42.424 | 42.436 | 42.430 | 0.008 |
| CG | 2 | 52.938 | 52.950 | 52.944 | 0.008 |
| OMU | H1' | 2 | 5.834 | 5.837 | 5.836 | 0.002 |
| H2' | 2 | 3.821 | 4.364 | 4.093 | 0.384 |
| H3' | 1 | 4.237 | 4.237 | 4.237 | |
| H4' | 1 | 4.179 | 4.179 | 4.179 | |
| H5 | 1 | 5.088 | 5.088 | 5.088 | |
| H6 | 1 | 7.792 | 7.792 | 7.792 | |
| HM21 | 2 | 3.579 | 3.72 | 3.650 | 0.100 |
| HM22 | 2 | 3.579 | 3.72 | 3.650 | 0.100 |
| HM23 | 2 | 3.579 | 3.72 | 3.650 | 0.100 |
| HN3 | 2 | 13.79 | 14.13 | 13.960 | 0.240 |
| P | 1 | -5.749 | -5.749 | -5.749 | |
| ONH | H | 2 | 8.45 | 8.45 | 8.450 | 0.000 |
| HA | 2 | 4.32 | 4.68 | 4.500 | 0.255 |
| HB2 | 2 | 1.87 | 2.06 | 1.965 | 0.134 |
| HB3 | 2 | 1.65 | 1.66 | 1.655 | 0.007 |
| HD2 | 2 | 3.47 | 3.54 | 3.505 | 0.049 |
| HD3 | 1 | 3.48 | 3.48 | 3.480 | |
| HG2 | 2 | 1.82 | 1.90 | 1.860 | 0.057 |
| HG3 | 2 | 1.77 | 1.84 | 1.805 | 0.049 |
| ORD | H | 6 | 7.659 | 8.909 | 8.246 | 0.634 |
| HA | 9 | 4.122 | 4.784 | 4.425 | 0.247 |
| HB2 | 9 | 1.215 | 1.977 | 1.724 | 0.323 |
| HB3 | 9 | 0.423 | 1.921 | 1.474 | 0.649 |
| HD2 | 7 | 2.525 | 2.982 | 2.786 | 0.218 |
| HD3 | 7 | 2.525 | 2.982 | 2.786 | 0.218 |
| HG2 | 9 | 1.300 | 1.737 | 1.555 | 0.174 |
| HG3 | 9 | 1.300 | 1.784 | 1.572 | 0.192 |
| CA | 4 | 53.678 | 56.143 | 54.452 | 1.138 |
| CB | 5 | 29.568 | 31.794 | 30.194 | 0.914 |
| CD | 2 | 41.052 | 41.394 | 41.223 | 0.242 |
| CG | 5 | 24.456 | 25.614 | 25.019 | 0.531 |
| ORN | H | 58 | 7.770 | 9.071 | 8.346 | 0.319 |
| H1 | 1 | 7.28 | 7.28 | 7.280 | |
| HA | 71 | 3.687 | 4.892 | 4.234 | 0.205 |
| HB2 | 70 | 1.430 | 1.981 | 1.758 | 0.149 |
| HB3 | 70 | 1.330 | 2.024 | 1.806 | 0.142 |
| HD | 1 | 3.00 | 3.00 | 3.000 | |
| HD2 | 68 | 2.559 | 3.395 | 2.977 | 0.112 |
| HD3 | 65 | 2.660 | 3.491 | 2.997 | 0.121 |
| HE1 | 39 | 7.057 | 8.087 | 7.687 | 0.183 |
| HE2 | 35 | 7.294 | 7.970 | 7.690 | 0.144 |
| HE3 | 1 | 7.294 | 7.294 | 7.294 | |
| HG | 1 | 1.71 | 1.71 | 1.710 | |
| HG2 | 69 | 1.200 | 1.865 | 1.650 | 0.147 |
| HG3 | 65 | 1.140 | 1.953 | 1.671 | 0.181 |
| HNE2 | 1 | 7.66 | 7.66 | 7.660 | |
| HNE3 | 1 | 7.66 | 7.66 | 7.660 | |
| HZ | 2 | 7.69 | 7.69 | 7.690 | 0.000 |
| CA | 56 | 53.903 | 60.194 | 56.365 | 1.636 |
| CB | 55 | 29.396 | 32.430 | 30.399 | 0.526 |
| CD | 38 | 2.950 | 41.997 | 40.792 | 6.305 |
| CG | 50 | 24.809 | 26.575 | 26.045 | 0.444 |
| N | 3 | 119.246 | 125.0 | 121.795 | 2.932 |
| NH2 | 1 | 109.45 | 109.45 | 109.450 | |
| QB | 1 | 1.740 | 1.740 | 1.740 | |
| QG | 1 | 1.612 | 1.612 | 1.612 | |
| ORP | H1 | 4 | 5.62 | 5.65 | 5.635 | 0.013 |
| H21 | 4 | 1.95 | 2.26 | 2.098 | 0.160 |
| H22 | 4 | 1.95 | 2.26 | 2.105 | 0.173 |
| H3 | 4 | 4.60 | 4.63 | 4.615 | 0.013 |
| H4 | 4 | 4.48 | 4.49 | 4.485 | 0.006 |
| H5 | 4 | 4.515 | 4.632 | 4.592 | 0.055 |
| H6 | 4 | 2.113 | 2.489 | 2.234 | 0.177 |
| H7 | 4 | 1.85 | 2.051 | 1.925 | 0.096 |
| H8 | 4 | 5.222 | 5.583 | 5.374 | 0.181 |
| P | 4 | -2.79 | -2.74 | -2.765 | 0.029 |
| OUD | H1 | 1 | 7.910 | 7.910 | 7.910 | |
| HA | 1 | 4.280 | 4.280 | 4.280 | |
| HB2 | 1 | 2.600 | 2.600 | 2.600 | |
| HB3 | 1 | 2.320 | 2.320 | 2.320 | |
| HM2 | 1 | 3.470 | 3.470 | 3.470 | |
| HM3 | 1 | 3.470 | 3.470 | 3.470 | |
| HN2 | 1 | 6.550 | 6.550 | 6.550 | |
| CA | 1 | 54.890 | 54.890 | 54.890 | |
| CB | 1 | 40.320 | 40.320 | 40.320 | |
| CM | 1 | 45.360 | 45.360 | 45.360 | |
| N | 1 | 123.150 | 123.150 | 123.150 | |
| N2 | 1 | 78.260 | 78.260 | 78.260 | |
| OUE | H | 1 | 5.960 | 5.960 | 5.960 | |
| HA | 1 | 3.360 | 3.360 | 3.360 | |
| HB2 | 1 | 1.200 | 1.200 | 1.200 | |
| HB3 | 1 | 1.140 | 1.140 | 1.140 | |
| HG2 | 1 | 1.350 | 1.350 | 1.350 | |
| HG3 | 1 | 1.350 | 1.350 | 1.350 | |
| HM2 | 1 | 3.680 | 3.680 | 3.680 | |
| HM3 | 1 | 3.680 | 3.680 | 3.680 | |
| HN2 | 1 | 6.020 | 6.020 | 6.020 | |
| CA | 1 | 60.320 | 60.320 | 60.320 | |
| CB | 1 | 30.400 | 30.400 | 30.400 | |
| CM | 1 | 45.730 | 45.730 | 45.730 | |
| N | 1 | 98.000 | 98.000 | 98.000 | |
| N2 | 1 | 79.120 | 79.120 | 79.120 | |
| OUH | H | 2 | 6.480 | 6.560 | 6.520 | 0.057 |
| HA | 2 | 3.640 | 3.690 | 3.665 | 0.035 |
| HB2 | 2 | 2.570 | 2.670 | 2.620 | 0.071 |
| HB3 | 2 | 2.450 | 2.540 | 2.495 | 0.064 |
| HD1 | 2 | 6.650 | 7.130 | 6.890 | 0.339 |
| HD2 | 2 | 6.650 | 7.130 | 6.890 | 0.339 |
| HM2 | 2 | 2.820 | 3.730 | 3.275 | 0.643 |
| HM3 | 2 | 2.820 | 3.730 | 3.275 | 0.643 |
| HN2 | 1 | 5.940 | 5.940 | 5.940 | |
| CA | 2 | 51.670 | 51.680 | 51.675 | 0.007 |
| CB | 2 | 29.160 | 29.640 | 29.400 | 0.339 |
| CM | 2 | 44.910 | 45.830 | 45.370 | 0.651 |
| N | 2 | 81.010 | 82.250 | 81.630 | 0.877 |
| N2 | 1 | 91.720 | 91.720 | 91.720 | |
| OUI | H | 1 | 5.910 | 5.910 | 5.910 | |
| HA | 1 | 3.400 | 3.400 | 3.400 | |
| HB | 1 | 2.220 | 2.220 | 2.220 | |
| HM2 | 1 | 3.450 | 3.450 | 3.450 | |
| HM3 | 1 | 3.450 | 3.450 | 3.450 | |
| HN2 | 1 | 5.460 | 5.460 | 5.460 | |
| 1HD1 | 1 | 0.850 | 0.850 | 0.850 | |
| 1HG2 | 1 | 1.070 | 1.070 | 1.070 | |
| 2HG1 | 1 | 1.460 | 1.460 | 1.460 | |
| 3HG1 | 1 | 1.420 | 1.420 | 1.420 | |
| CA | 1 | 55.020 | 55.020 | 55.020 | |
| CB | 1 | 40.330 | 40.330 | 40.330 | |
| CD1 | 1 | 16.720 | 16.720 | 16.720 | |
| CG1 | 1 | 26.670 | 26.670 | 26.670 | |
| CG2 | 1 | 17.850 | 17.850 | 17.850 | |
| CM | 1 | 48.200 | 48.200 | 48.200 | |
| N | 1 | 93.160 | 93.160 | 93.160 | |
| N2 | 1 | 75.990 | 75.990 | 75.990 | |
| OUK | H1 | 2 | 6.100 | 6.310 | 6.205 | 0.148 |
| HA | 2 | 3.370 | 3.590 | 3.480 | 0.156 |
| HB2 | 2 | 1.590 | 2.550 | 2.070 | 0.679 |
| HB3 | 2 | 1.500 | 2.490 | 1.995 | 0.700 |
| HD2 | 2 | 1.640 | 2.430 | 2.035 | 0.559 |
| HD3 | 2 | 1.640 | 2.430 | 2.035 | 0.559 |
| HE2 | 2 | 2.670 | 3.370 | 3.020 | 0.495 |
| HE3 | 2 | 2.670 | 3.370 | 3.020 | 0.495 |
| HG2 | 2 | 1.340 | 2.220 | 1.780 | 0.622 |
| HG3 | 2 | 1.340 | 2.220 | 1.780 | 0.622 |
| HM2 | 2 | 3.540 | 3.770 | 3.655 | 0.163 |
| HM3 | 2 | 3.540 | 3.770 | 3.655 | 0.163 |
| HN2 | 2 | 6.010 | 6.310 | 6.160 | 0.212 |
| CA | 2 | 52.300 | 62.100 | 57.200 | 6.930 |
| CB | 2 | 31.460 | 33.250 | 32.355 | 1.266 |
| CM | 2 | 44.370 | 45.710 | 45.040 | 0.948 |
| N | 2 | 79.210 | 93.060 | 86.135 | 9.793 |
| N2 | 2 | 80.900 | 94.170 | 87.535 | 9.383 |
| OUR | H | 1 | 6.590 | 6.590 | 6.590 | |
| HA | 1 | 4.080 | 4.080 | 4.080 | |
| HB2 | 1 | 1.760 | 1.760 | 1.760 | |
| HB3 | 1 | 1.680 | 1.680 | 1.680 | |
| HD2 | 1 | 3.140 | 3.140 | 3.140 | |
| HD3 | 1 | 3.150 | 3.150 | 3.150 | |
| HG2 | 1 | 1.560 | 1.560 | 1.560 | |
| HG3 | 1 | 1.570 | 1.570 | 1.570 | |
| HM2 | 1 | 4.080 | 4.080 | 4.080 | |
| HM3 | 1 | 4.080 | 4.080 | 4.080 | |
| HN2 | 1 | 6.520 | 6.520 | 6.520 | |
| CA | 1 | 55.760 | 55.760 | 55.760 | |
| CB | 1 | 29.820 | 29.820 | 29.820 | |
| CM | 1 | 42.110 | 42.110 | 42.110 | |
| N | 1 | 88.300 | 88.300 | 88.300 | |
| N2 | 1 | 88.270 | 88.270 | 88.270 | |
| OXA | HN | 2 | 7.989427682 | 8.134242448 | 8.062 | 0.102 |
| C2 | 1 | 172.2687423 | 172.2687423 | 172.269 | |
| C4 | 2 | 122.0 | 122.0 | 122.000 | 0.000 |
| C5 | 2 | 179.5330196 | 179.5330196 | 179.533 | 0.000 |
| C6 | 2 | 165.0 | 165.3 | 165.150 | 0.212 |
| CA | 2 | 43.94208578 | 59.69387695 | 51.818 | 11.138 |
| CB | 2 | 31.07567492 | 31.09562191 | 31.086 | 0.014 |
| N | 2 | 121.6269122 | 122.3566789 | 121.992 | 0.516 |
| P11 | H10 | 1 | 7.77 | 7.77 | 7.770 | |
| H10N | 1 | 11.14 | 11.14 | 11.140 | |
| H111 | 1 | 4.03 | 4.03 | 4.030 | |
| H112 | 1 | 4.03 | 4.03 | 4.030 | |
| H113 | 1 | 4.03 | 4.03 | 4.030 | |
| H11N | 1 | 9.26 | 9.26 | 9.260 | |
| H131 | 1 | 2.91 | 2.91 | 2.910 | |
| H132 | 1 | 2.94 | 2.94 | 2.940 | |
| H141 | 1 | 3.70 | 3.70 | 3.700 | |
| H142 | 1 | 4.01 | 4.01 | 4.010 | |
| H14N | 1 | 8.08 | 8.08 | 8.080 | |
| H16N | 1 | 8.66 | 8.66 | 8.660 | |
| H171 | 1 | 4.12 | 4.12 | 4.120 | |
| H172 | 1 | 4.12 | 4.12 | 4.120 | |
| H173 | 1 | 4.12 | 4.12 | 4.120 | |
| H17N | 1 | 8.66 | 8.66 | 8.660 | |
| H19 | 1 | 7.62 | 7.62 | 7.620 | |
| H211 | 1 | 2.56 | 2.56 | 2.560 | |
| H212 | 1 | 3.04 | 3.04 | 3.040 | |
| H221 | 1 | 3.61 | 3.61 | 3.610 | |
| H222 | 1 | 4.13 | 4.13 | 4.130 | |
| H251 | 1 | 4.14 | 4.14 | 4.140 | |
| H252 | 1 | 4.14 | 4.14 | 4.140 | |
| H253 | 1 | 4.14 | 4.14 | 4.140 | |
| H27 | 1 | 7.73 | 7.73 | 7.730 | |
| H30 | 1 | 6.46 | 6.46 | 6.460 | |
| H31 | 1 | 4.12 | 4.12 | 4.120 | |
| H32 | 1 | 4.12 | 4.12 | 4.120 | |
| H33 | 1 | 4.12 | 4.12 | 4.120 | |
| H331 | 1 | 3.94 | 3.94 | 3.940 | |
| H332 | 1 | 3.94 | 3.94 | 3.940 | |
| H333 | 1 | 3.94 | 3.94 | 3.940 | |
| H351 | 1 | 2.42 | 2.42 | 2.420 | |
| H352 | 1 | 2.65 | 2.65 | 2.650 | |
| H361 | 1 | 3.43 | 3.43 | 3.430 | |
| H362 | 1 | 3.53 | 3.53 | 3.530 | |
| H371 | 1 | 3.12 | 3.12 | 3.120 | |
| H372 | 1 | 3.38 | 3.38 | 3.380 | |
| H381 | 1 | 1.94 | 1.94 | 1.940 | |
| H382 | 1 | 1.94 | 1.94 | 1.940 | |
| H391 | 1 | 3.12 | 3.12 | 3.120 | |
| H392 | 1 | 3.18 | 3.18 | 3.180 | |
| H4 | 1 | 7.21 | 7.21 | 7.210 | |
| H401 | 1 | 2.90 | 2.90 | 2.900 | |
| H402 | 1 | 2.90 | 2.90 | 2.900 | |
| H403 | 1 | 2.90 | 2.90 | 2.900 | |
| H411 | 1 | 2.90 | 2.90 | 2.900 | |
| H412 | 1 | 2.90 | 2.90 | 2.900 | |
| H413 | 1 | 2.90 | 2.90 | 2.900 | |
| H5 | 1 | 7.33 | 7.33 | 7.330 | |
| H8 | 1 | 6.77 | 6.77 | 6.770 | |
| HN1 | 1 | 9.65 | 9.65 | 9.650 | |
| HN4 | 1 | 8.24 | 8.24 | 8.240 | |
| HN6 | 1 | 9.87 | 9.87 | 9.870 | |
| HN7 | 1 | 8.35 | 8.35 | 8.350 | |
| P5P | H1' | 5 | 5.99 | 6.16 | 6.074 | 0.083 |
| H2 | 5 | 8.13 | 8.97 | 8.566 | 0.319 |
| H2' | 5 | 4.17 | 4.82 | 4.592 | 0.247 |
| H3' | 5 | 4.33 | 4.86 | 4.674 | 0.216 |
| H4' | 5 | 4.24 | 4.67 | 4.430 | 0.207 |
| H5' | 4 | 4.39 | 4.59 | 4.513 | 0.087 |
| H5'' | 4 | 4.03 | 4.3 | 4.225 | 0.130 |
| H5'1 | 1 | 4.44 | 4.44 | 4.440 | |
| H5'2 | 1 | 4.10 | 4.10 | 4.100 | |
| H6 | 5 | 8.65 | 9.03 | 8.886 | 0.155 |
| H8 | 5 | 8.4 | 8.64 | 8.506 | 0.098 |
| P | 5 | -2.1 | 0.38 | -1.358 | 1.033 |
| PAM | H21 | 2 | 1.631 | 1.916 | 1.774 | 0.202 |
| H31 | 2 | 0.864 | 0.879 | 0.872 | 0.011 |
| H32 | 2 | 0.864 | 0.879 | 0.872 | 0.011 |
| H41 | 1 | 0.887 | 0.887 | 0.887 | |
| H42 | 1 | 0.887 | 0.887 | 0.887 | |
| H51 | 1 | 0.856 | 0.856 | 0.856 | |
| H52 | 1 | 0.856 | 0.856 | 0.856 | |
| H61 | 2 | 0.877 | 0.881 | 0.879 | 0.003 |
| H62 | 2 | 0.877 | 0.881 | 0.879 | 0.003 |
| H71 | 2 | 0.867 | 0.870 | 0.869 | 0.002 |
| H72 | 2 | 0.867 | 0.870 | 0.869 | 0.002 |
| H81 | 1 | 0.875 | 0.875 | 0.875 | |
| H82 | 1 | 0.875 | 0.875 | 0.875 | |
| H91 | 1 | 0.866 | 0.866 | 0.866 | |
| H92 | 1 | 0.866 | 0.866 | 0.866 | |
| HA1 | 2 | 0.856 | 0.858 | 0.857 | 0.001 |
| HA2 | 2 | 0.856 | 0.858 | 0.857 | 0.001 |
| HB1 | 2 | 0.862 | 0.895 | 0.879 | 0.023 |
| HB2 | 2 | 0.862 | 0.895 | 0.879 | 0.023 |
| HC1 | 2 | 0.862 | 0.870 | 0.866 | 0.006 |
| HC2 | 2 | 0.862 | 0.870 | 0.866 | 0.006 |
| HD1 | 2 | 0.866 | 0.884 | 0.875 | 0.013 |
| HD2 | 2 | 0.866 | 0.884 | 0.875 | 0.013 |
| HE1 | 1 | 0.871 | 0.871 | 0.871 | |
| HE2 | 1 | 0.871 | 0.871 | 0.871 | |
| HF1 | 2 | 0.885 | 0.886 | 0.886 | 0.001 |
| HF2 | 2 | 0.885 | 0.886 | 0.886 | 0.001 |
| HG1 | 2 | 0.555 | 0.592 | 0.574 | 0.026 |
| HG2 | 2 | 0.555 | 0.592 | 0.574 | 0.026 |
| HG3 | 2 | 0.555 | 0.592 | 0.574 | 0.026 |
| PAR | H11 | 2 | 5.092 | 5.293 | 5.193 | 0.142 |
| H12 | 2 | 2.753 | 3.076 | 2.915 | 0.228 |
| H13 | 2 | 4.021 | 4.213 | 4.117 | 0.136 |
| H14 | 2 | 2.513 | 2.808 | 2.661 | 0.209 |
| H15 | 2 | 3.242 | 3.434 | 3.338 | 0.136 |
| H161 | 2 | 3.364 | 3.767 | 3.566 | 0.285 |
| H162 | 2 | 3.092 | 3.541 | 3.317 | 0.317 |
| H21 | 2 | 2.896 | 3.159 | 3.028 | 0.186 |
| H211 | 1 | 7.128 | 7.128 | 7.128 | |
| H212 | 1 | 7.128 | 7.128 | 7.128 | |
| H213 | 1 | 7.128 | 7.128 | 7.128 | |
| H221 | 2 | 1.327 | 1.581 | 1.454 | 0.180 |
| H222 | 2 | 1.747 | 1.952 | 1.850 | 0.145 |
| H23 | 2 | 2.553 | 2.792 | 2.673 | 0.169 |
| H231 | 1 | 8.081 | 8.081 | 8.081 | |
| H232 | 1 | 8.081 | 8.081 | 8.081 | |
| H233 | 1 | 8.081 | 8.081 | 8.081 | |
| H24 | 2 | 3.550 | 3.750 | 3.650 | 0.141 |
| H25 | 2 | 3.591 | 3.818 | 3.705 | 0.161 |
| H26 | 2 | 3.446 | 3.687 | 3.567 | 0.170 |
| H31 | 2 | 5.335 | 5.499 | 5.417 | 0.116 |
| H32 | 2 | 3.398 | 3.821 | 3.610 | 0.299 |
| H33 | 2 | 4.125 | 4.406 | 4.266 | 0.199 |
| H34 | 2 | 3.748 | 3.987 | 3.868 | 0.169 |
| H351 | 2 | 4.125 | 4.476 | 4.301 | 0.248 |
| H352 | 2 | 3.307 | 3.502 | 3.405 | 0.138 |
| H41 | 2 | 5.242 | 5.510 | 5.376 | 0.190 |
| H42 | 1 | 3.646 | 3.646 | 3.646 | |
| H43 | 2 | 3.803 | 4.331 | 4.067 | 0.373 |
| H44 | 1 | 3.966 | 3.966 | 3.966 | |
| H45 | 2 | 3.827 | 4.544 | 4.186 | 0.507 |
| H461 | 1 | 3.530 | 3.530 | 3.530 | |
| H462 | 1 | 4.388 | 4.388 | 4.388 | |
| HO13 | 1 | 6.097 | 6.097 | 6.097 | |
| HO14 | 1 | 6.852 | 6.852 | 6.852 | |
| HO16 | 1 | 7.130 | 7.130 | 7.130 | |
| HO26 | 1 | 8.376 | 8.376 | 8.376 | |
| PBT | H1' | 2 | 5.22 | 5.45 | 5.335 | 0.163 |
| H2'1 | 2 | 1.72 | 1.97 | 1.845 | 0.177 |
| H2'2 | 2 | 1.84 | 2.37 | 2.105 | 0.375 |
| H3 | 2 | 9.97 | 11.94 | 10.955 | 1.393 |
| H3' | 2 | 4.72 | 4.77 | 4.745 | 0.035 |
| H4' | 2 | 3.84 | 4.23 | 4.035 | 0.276 |
| H5M1 | 2 | 0.75 | 1.45 | 1.100 | 0.495 |
| H5M2 | 2 | 0.75 | 1.45 | 1.100 | 0.495 |
| H5M3 | 2 | 0.75 | 1.45 | 1.100 | 0.495 |
| H6C1 | 2 | 4.05 | 4.40 | 4.225 | 0.247 |
| H6C2 | 2 | 4.05 | 4.40 | 4.225 | 0.247 |
| PBU | H1 | 1 | 3.991 | 3.991 | 3.991 | |
| H1'1 | 1 | 4.277 | 4.277 | 4.277 | |
| H11 | 1 | 0.865 | 0.865 | 0.865 | |
| H1'2 | 1 | 4.394 | 4.394 | 4.394 | |
| H12 | 1 | 0.865 | 0.865 | 0.865 | |
| H121 | 1 | 2.386 | 2.386 | 2.386 | |
| H122 | 1 | 2.386 | 2.386 | 2.386 | |
| H13 | 1 | 0.865 | 0.865 | 0.865 | |
| H131 | 1 | 1.582 | 1.582 | 1.582 | |
| H132 | 1 | 1.582 | 1.582 | 1.582 | |
| H141 | 1 | 0.851 | 0.851 | 0.851 | |
| H142 | 1 | 0.851 | 0.851 | 0.851 | |
| H143 | 1 | 0.851 | 0.851 | 0.851 | |
| H2 | 1 | 4.220 | 4.220 | 4.220 | |
| H2' | 1 | 5.216 | 5.216 | 5.216 | |
| H3 | 1 | 3.661 | 3.661 | 3.661 | |
| H3'1 | 1 | 4.089 | 4.089 | 4.089 | |
| H3'2 | 1 | 4.114 | 4.114 | 4.114 | |
| H4 | 1 | 4.322 | 4.322 | 4.322 | |
| H5 | 1 | 4.044 | 4.044 | 4.044 | |
| H6 | 1 | 3.920 | 3.920 | 3.920 | |
| H81 | 1 | 2.349 | 2.349 | 2.349 | |
| H82 | 1 | 2.349 | 2.349 | 2.349 | |
| H91 | 1 | 1.565 | 1.565 | 1.565 | |
| H92 | 1 | 1.565 | 1.565 | 1.565 | |
| C1 | 1 | 75.792 | 75.792 | 75.792 | |
| C1' | 1 | 62.945 | 62.945 | 62.945 | |
| C10 | 1 | 13.540 | 13.540 | 13.540 | |
| C12 | 1 | 33.990 | 33.990 | 33.990 | |
| C13 | 1 | 18.002 | 18.002 | 18.002 | |
| C14 | 1 | 13.462 | 13.462 | 13.462 | |
| C2 | 1 | 70.759 | 70.759 | 70.759 | |
| C2' | 1 | 70.889 | 70.889 | 70.889 | |
| C3 | 1 | 70.330 | 70.330 | 70.330 | |
| C3' | 1 | 63.872 | 63.872 | 63.872 | |
| C4 | 1 | 76.887 | 76.887 | 76.887 | |
| C5 | 1 | 78.318 | 78.318 | 78.318 | |
| C6 | 1 | 70.932 | 70.932 | 70.932 | |
| C7 | 1 | 176.135 | 176.135 | 176.135 | |
| C8 | 1 | 34.199 | 34.199 | 34.199 | |
| C9 | 1 | 18.002 | 18.002 | 18.002 | |
| PCA | H | 52 | 6.625 | 8.39 | 7.811 | 0.316 |
| H1 | 1 | 8.089 | 8.089 | 8.089 | |
| HA | 81 | 3.509 | 4.742 | 4.256 | 0.246 |
| HB2 | 75 | 1.613 | 2.834 | 2.235 | 0.281 |
| HB3 | 74 | 1.287 | 2.59 | 2.122 | 0.294 |
| HG2 | 71 | 0.86 | 2.73 | 2.287 | 0.303 |
| HG3 | 65 | 0.574 | 2.665 | 2.210 | 0.401 |
| C | 5 | 175.880 | 177.884 | 176.832 | 0.841 |
| CA | 35 | 54.299 | 63.042 | 59.192 | 1.324 |
| CB | 33 | 24.155 | 31.992 | 28.043 | 1.322 |
| CD | 3 | 177.617 | 184.438 | 182.066 | 3.856 |
| CG | 30 | 27.746 | 38.798 | 31.692 | 1.888 |
| N | 22 | 123.506 | 128.837 | 125.296 | 1.145 |
| PDU | H1' | 6 | 6.10 | 6.38 | 6.207 | 0.131 |
| H2' | 6 | 2.36 | 2.46 | 2.402 | 0.047 |
| H2'' | 6 | 2.38 | 2.81 | 2.635 | 0.200 |
| H3' | 6 | 4.63 | 4.94 | 4.828 | 0.150 |
| H4' | 6 | 4.16 | 4.38 | 4.285 | 0.097 |
| H5' | 5 | 4.20 | 4.27 | 4.250 | 0.029 |
| H5'' | 5 | 4.17 | 4.24 | 4.192 | 0.029 |
| H6 | 6 | 7.77 | 7.98 | 7.887 | 0.089 |
| H71 | 6 | 2.04 | 2.07 | 2.053 | 0.012 |
| H72 | 6 | 2.04 | 2.07 | 2.053 | 0.012 |
| H73 | 6 | 2.04 | 2.07 | 2.053 | 0.012 |
| PFF | H | 15 | 7.489 | 9.298 | 8.068 | 0.476 |
| HA | 11 | 4.059 | 5.064 | 4.664 | 0.265 |
| HB2 | 11 | 2.754 | 3.3672 | 2.933 | 0.168 |
| HB3 | 11 | 2.773 | 3.614 | 3.186 | 0.283 |
| HD1 | 11 | 6.963 | 7.3492 | 7.169 | 0.113 |
| HD2 | 9 | 6.963 | 7.3492 | 7.174 | 0.113 |
| HE1 | 9 | 6.680 | 7.078 | 6.960 | 0.123 |
| HE2 | 7 | 6.848 | 7.078 | 6.987 | 0.071 |
| C | 3 | 176.667 | 178.021 | 177.222 | 0.709 |
| CA | 4 | 58.471 | 61.233 | 60.234 | 1.211 |
| F | 21 | -117.91 | -115.50 | -117.177 | 0.605 |
| N | 4 | 117.175 | 124.669 | 121.572 | 3.369 |
| PFX | HA | 1 | 4.2 | 4.2 | 4.200 | |
| HB2 | 1 | 3.19 | 3.19 | 3.190 | |
| HB3 | 1 | 3.19 | 3.19 | 3.190 | |
| HD1 | 1 | 7.73 | 7.73 | 7.730 | |
| HD2 | 1 | 7.73 | 7.73 | 7.730 | |
| HE1 | 1 | 7.36 | 7.36 | 7.360 | |
| HE2 | 1 | 7.36 | 7.36 | 7.360 | |
| CA | 1 | 58.69 | 58.69 | 58.690 | |
| PH6 | HA | 1 | 4.354 | 4.354 | 4.354 | |
| HB2 | 1 | 1.696 | 1.696 | 1.696 | |
| HB3 | 1 | 1.859 | 1.859 | 1.859 | |
| HD2 | 1 | 3.075 | 3.075 | 3.075 | |
| HD3 | 1 | 3.653 | 3.653 | 3.653 | |
| HG2 | 1 | 1.624 | 1.624 | 1.624 | |
| PH8 | HA | 2 | 4.120 | 4.150 | 4.135 | 0.021 |
| HN | 2 | 7.680 | 7.830 | 7.755 | 0.106 |
| PHF | H | 1 | 8.8590 | 8.8590 | 8.859 | |
| HA | 1 | 4.1690 | 4.1690 | 4.169 | |
| HB2 | 1 | 2.8570 | 2.8570 | 2.857 | |
| HB3 | 1 | 2.6110 | 2.6110 | 2.611 | |
| CB | 1 | 39.5300 | 39.5300 | 39.530 | |
| N | 1 | 114.7560 | 114.7560 | 114.756 | |
| PHL | H | 5 | 7.147 | 7.567 | 7.378 | 0.201 |
| H1 | 2 | 3.62 | 3.633 | 3.627 | 0.009 |
| H2 | 4 | 3.62 | 3.748 | 3.678 | 0.062 |
| HA | 5 | 3.628 | 4.210 | 4.063 | 0.245 |
| HB2 | 5 | 2.635 | 2.763 | 2.712 | 0.056 |
| HB3 | 5 | 2.889 | 3.183 | 3.031 | 0.114 |
| HD | 1 | 7.28 | 7.28 | 7.280 | |
| HD1 | 2 | 7.28 | 7.449 | 7.365 | 0.120 |
| HD2 | 2 | 7.28 | 7.449 | 7.365 | 0.120 |
| HE | 1 | 7.28 | 7.28 | 7.280 | |
| HE1 | 2 | 7.22 | 7.360 | 7.290 | 0.099 |
| HE2 | 2 | 7.22 | 7.360 | 7.290 | 0.099 |
| HZ | 3 | 7.134 | 7.14 | 7.138 | 0.003 |
| C | 4 | 64.215 | 66.61 | 65.356 | 1.286 |
| CA | 4 | 53.457 | 55.95 | 54.608 | 1.233 |
| CB | 4 | 36.738 | 38.92 | 37.909 | 1.167 |
| CD | 1 | 131.88 | 131.88 | 131.880 | |
| CD1 | 1 | 129.971 | 129.971 | 129.971 | |
| CE | 1 | 130.26 | 130.26 | 130.260 | |
| CE1 | 1 | 128.251 | 128.251 | 128.251 | |
| CZ | 2 | 121.242 | 128.33 | 124.786 | 5.012 |
| N | 4 | 117.698 | 118.335 | 118.004 | 0.261 |
| PHQ | HB2 | 1 | 4.78578 | 4.78578 | 4.786 | |
| HD1 | 1 | 7.107115 | 7.107115 | 7.107 | |
| HE1 | 1 | 7.136735 | 7.136735 | 7.137 | |
| PLM | H101 | 1 | 1.035 | 1.035 | 1.035 | |
| H102 | 1 | 1.035 | 1.035 | 1.035 | |
| H111 | 1 | 1.063 | 1.063 | 1.063 | |
| H112 | 1 | 1.063 | 1.063 | 1.063 | |
| H121 | 1 | 1.063 | 1.063 | 1.063 | |
| H122 | 1 | 1.063 | 1.063 | 1.063 | |
| H13 | 1 | 1.305 | 1.305 | 1.305 | |
| H131 | 1 | 1.013 | 1.013 | 1.013 | |
| H132 | 1 | 1.013 | 1.013 | 1.013 | |
| H14 | 1 | 1.245 | 1.245 | 1.245 | |
| H141 | 1 | 1.071 | 1.071 | 1.071 | |
| H142 | 1 | 1.071 | 1.071 | 1.071 | |
| H15 | 2 | 1.169 | 1.236 | 1.203 | 0.047 |
| H151 | 1 | 1.076 | 1.076 | 1.076 | |
| H152 | 1 | 1.076 | 1.076 | 1.076 | |
| H16 | 2 | 0.753 | 0.845 | 0.799 | 0.065 |
| H161 | 1 | 0.694 | 0.694 | 0.694 | |
| H162 | 1 | 0.694 | 0.694 | 0.694 | |
| H163 | 1 | 0.694 | 0.694 | 0.694 | |
| H2 | 2 | 2.162 | 2.349 | 2.256 | 0.132 |
| H21 | 2 | 1.902 | 2.22 | 2.061 | 0.225 |
| H22 | 2 | 1.902 | 2.22 | 2.061 | 0.225 |
| H3 | 2 | 1.497 | 1.576 | 1.537 | 0.056 |
| H31 | 2 | 0.966 | 1.59 | 1.278 | 0.441 |
| H32 | 2 | 0.966 | 1.59 | 1.278 | 0.441 |
| H4 | 2 | 1.207 | 1.306 | 1.257 | 0.070 |
| H41 | 2 | 0.996 | 1.28 | 1.138 | 0.201 |
| H42 | 2 | 0.996 | 1.28 | 1.138 | 0.201 |
| H5 | 1 | 1.244 | 1.244 | 1.244 | |
| H51 | 1 | 1.072 | 1.072 | 1.072 | |
| H52 | 1 | 1.072 | 1.072 | 1.072 | |
| H61 | 1 | 1.036 | 1.036 | 1.036 | |
| H62 | 1 | 1.036 | 1.036 | 1.036 | |
| H71 | 1 | 1.072 | 1.072 | 1.072 | |
| H72 | 1 | 1.072 | 1.072 | 1.072 | |
| H81 | 1 | 1.055 | 1.055 | 1.055 | |
| H82 | 1 | 1.055 | 1.055 | 1.055 | |
| H91 | 1 | 1.071 | 1.071 | 1.071 | |
| H92 | 1 | 1.071 | 1.071 | 1.071 | |
| HD1 | 1 | 1.28 | 1.28 | 1.280 | |
| HD2 | 1 | 1.28 | 1.28 | 1.280 | |
| HE1 | 1 | 1.23 | 1.23 | 1.230 | |
| HE2 | 1 | 1.23 | 1.23 | 1.230 | |
| HF1 | 1 | 1.25 | 1.25 | 1.250 | |
| HF2 | 1 | 1.25 | 1.25 | 1.250 | |
| HG | 1 | 0.85 | 0.85 | 0.850 | |
| C2 | 1 | 39.64 | 39.64 | 39.640 | |
| C3 | 1 | 28.54 | 28.54 | 28.540 | |
| C4 | 1 | 32.21 | 32.21 | 32.210 | |
| CD | 1 | 32.34 | 32.34 | 32.340 | |
| CE | 1 | 34.39 | 34.39 | 34.390 | |
| CF | 1 | 25.03 | 25.03 | 25.030 | |
| CG | 1 | 16.41 | 16.41 | 16.410 | |
| PNS | H | 1 | 8.763 | 8.763 | 8.763 | |
| H281 | 11 | 2.80 | 3.753 | 3.452 | 0.257 |
| H282 | 12 | 3.231 | 3.893 | 3.607 | 0.198 |
| H283 | 1 | 3.717 | 3.717 | 3.717 | |
| H28A | 1 | 3.335 | 3.335 | 3.335 | |
| H28B | 1 | 3.738 | 3.738 | 3.738 | |
| H301 | 10 | -0.41 | 0.952 | 0.738 | 0.411 |
| H302 | 9 | -0.41 | 0.952 | 0.733 | 0.436 |
| H303 | 8 | -0.41 | 0.952 | 0.706 | 0.457 |
| H30A | 1 | 0.820 | 0.820 | 0.820 | |
| H30B | 1 | 0.820 | 0.820 | 0.820 | |
| H30C | 2 | 0.820 | 0.951 | 0.886 | 0.093 |
| H311 | 10 | 0.26 | 1.063 | 0.806 | 0.222 |
| H312 | 9 | 0.26 | 1.063 | 0.806 | 0.235 |
| H313 | 8 | 0.26 | 0.95 | 0.774 | 0.230 |
| H31A | 1 | 0.936 | 0.936 | 0.936 | |
| H31B | 1 | 0.936 | 0.936 | 0.936 | |
| H31C | 2 | 0.936 | 1.063 | 1.000 | 0.090 |
| H32 | 13 | 3.80 | 4.035 | 3.966 | 0.066 |
| H321 | 1 | 4.115 | 4.115 | 4.115 | |
| H32A | 1 | 3.988 | 3.988 | 3.988 | |
| H36 | 14 | 7.37 | 8.168 | 7.974 | 0.188 |
| H361 | 1 | 8.135 | 8.135 | 8.135 | |
| H36A | 1 | 8.005 | 8.005 | 8.005 | |
| H371 | 11 | 2.40 | 3.622 | 3.357 | 0.330 |
| H372 | 11 | 2.40 | 3.622 | 3.371 | 0.329 |
| H373 | 1 | 3.523 | 3.523 | 3.523 | |
| H37A | 1 | 3.502 | 3.502 | 3.502 | |
| H37B | 1 | 3.502 | 3.502 | 3.502 | |
| H381 | 12 | 2.324 | 2.94 | 2.500 | 0.153 |
| H382 | 11 | 2.324 | 3.62 | 2.565 | 0.356 |
| H38A | 1 | 2.489 | 2.489 | 2.489 | |
| H38B | 1 | 2.489 | 2.489 | 2.489 | |
| H41 | 14 | 7.26 | 8.311 | 8.127 | 0.258 |
| H411 | 1 | 8.320 | 8.320 | 8.320 | |
| H41A | 1 | 8.157 | 8.157 | 8.157 | |
| H421 | 12 | 2.80 | 3.432 | 3.259 | 0.154 |
| H422 | 11 | 3.02 | 3.432 | 3.275 | 0.102 |
| H42A | 1 | 3.335 | 3.335 | 3.335 | |
| H42B | 1 | 3.335 | 3.335 | 3.335 | |
| H431 | 11 | 2.45 | 3.009 | 2.623 | 0.187 |
| H432 | 11 | 2.20 | 3.009 | 2.616 | 0.226 |
| H43A | 1 | 2.615 | 2.615 | 2.615 | |
| H43B | 1 | 2.615 | 2.615 | 2.615 | |
| HA | 1 | 3.793 | 3.793 | 3.793 | |
| HB1 | 1 | 4.025 | 4.025 | 4.025 | |
| HB2 | 1 | 4.025 | 4.025 | 4.025 | |
| 1H28 | 2 | 3.383 | 3.480 | 3.432 | 0.069 |
| 1H30 | 2 | 0.843 | 0.931 | 0.887 | 0.062 |
| 1H31 | 2 | 0.931 | 0.941 | 0.936 | 0.007 |
| 1H37 | 2 | 3.487 | 3.558 | 3.523 | 0.050 |
| 1H38 | 2 | 2.485 | 2.487 | 2.486 | 0.001 |
| 1H42 | 2 | 3.233 | 3.463 | 3.348 | 0.163 |
| 1H43 | 2 | 2.790 | 2.834 | 2.812 | 0.031 |
| 2H28 | 2 | 3.759 | 3.788 | 3.774 | 0.021 |
| 2H30 | 2 | 0.843 | 0.931 | 0.887 | 0.062 |
| 2H31 | 2 | 0.931 | 0.941 | 0.936 | 0.007 |
| 2H37 | 2 | 3.469 | 3.487 | 3.478 | 0.013 |
| 2H38 | 2 | 2.485 | 2.487 | 2.486 | 0.001 |
| 2H42 | 2 | 3.199 | 3.463 | 3.331 | 0.187 |
| 2H43 | 2 | 2.790 | 2.834 | 2.812 | 0.031 |
| 3H30 | 2 | 0.843 | 0.931 | 0.887 | 0.062 |
| 3H31 | 2 | 0.931 | 0.941 | 0.936 | 0.007 |
| C | 1 | 175.832 | 175.832 | 175.832 | |
| C28 | 10 | 35.975 | 74.24 | 70.150 | 12.009 |
| C30 | 8 | 17.7 | 26.0 | 21.853 | 2.344 |
| C31 | 8 | 21.392 | 26.0 | 23.404 | 1.292 |
| C32 | 10 | 38.735 | 77.349 | 72.938 | 12.028 |
| C34 | 3 | 177.2 | 177.57 | 177.357 | 0.191 |
| C37 | 10 | 38.123 | 38.347 | 38.249 | 0.074 |
| C38 | 10 | 37.930 | 41.18 | 38.372 | 0.990 |
| C39 | 3 | 174.4 | 176.50 | 175.733 | 1.159 |
| C42 | 10 | 38.08 | 45.3 | 44.439 | 2.236 |
| C43 | 10 | 25.4 | 39.33 | 27.312 | 4.228 |
| CA | 1 | 60.335 | 60.335 | 60.335 | |
| CB | 1 | 65.374 | 65.374 | 65.374 | |
| N | 1 | 113.635 | 113.635 | 113.635 | |
| N36 | 9 | 117.8 | 121.16 | 120.033 | 1.022 |
| N41 | 9 | 123.7 | 124.662 | 124.192 | 0.322 |
| QH30 | 2 | 0.792 | 0.825 | 0.809 | 0.023 |
| QH31 | 2 | 0.819 | 0.910 | 0.865 | 0.064 |
| POP | PA | 2 | -14.140 | -12.230 | -13.185 | 1.351 |
| PB | 2 | -13.550 | -10.930 | -12.240 | 1.853 |
| PQ3 | HA | 2 | 11.740 | 12.070 | 11.905 | 0.233 |
| HA' | 3 | 11.346 | 12.170 | 11.863 | 0.450 |
| HB | 3 | 8.820 | 9.046 | 8.950 | 0.117 |
| HB' | 3 | 8.917 | 8.950 | 8.931 | 0.017 |
| HC | 3 | 10.060 | 10.288 | 10.179 | 0.114 |
| HC' | 3 | 10.210 | 10.280 | 10.241 | 0.036 |
| HD | 3 | 7.660 | 7.865 | 7.767 | 0.103 |
| HD' | 3 | 7.601 | 7.784 | 7.692 | 0.092 |
| HDA | 1 | 12.141 | 12.141 | 12.141 | |
| HDG | 1 | 8.120 | 8.120 | 8.120 | |
| HE | 3 | 7.432 | 7.784 | 7.642 | 0.186 |
| HE' | 3 | 7.390 | 7.784 | 7.621 | 0.206 |
| HF | 3 | 7.106 | 8.007 | 7.691 | 0.507 |
| HF' | 3 | 6.920 | 8.063 | 7.621 | 0.614 |
| HG | 2 | 7.504 | 7.960 | 7.732 | 0.322 |
| HG' | 3 | 7.105 | 8.181 | 7.799 | 0.602 |
| HH | 3 | 7.251 | 8.009 | 7.623 | 0.379 |
| HH' | 3 | 7.228 | 8.008 | 7.622 | 0.390 |
| HI1 | 3 | 4.530 | 4.696 | 4.600 | 0.086 |
| HI1' | 3 | 4.512 | 4.716 | 4.643 | 0.113 |
| HI2 | 3 | 4.530 | 4.696 | 4.600 | 0.086 |
| HI2' | 3 | 4.512 | 4.716 | 4.643 | 0.113 |
| HI3 | 3 | 4.530 | 4.696 | 4.600 | 0.086 |
| HI3' | 3 | 4.512 | 4.716 | 4.643 | 0.113 |
| HJ | 3 | 8.260 | 8.496 | 8.356 | 0.124 |
| HJ' | 3 | 8.250 | 8.349 | 8.304 | 0.050 |
| HK | 3 | 7.786 | 8.212 | 7.943 | 0.234 |
| HK' | 3 | 7.786 | 8.113 | 7.910 | 0.177 |
| PQ4 | H | 1 | 9.840 | 9.840 | 9.840 | |
| HB2 | 1 | 7.484 | 7.484 | 7.484 | |
| HD1 | 1 | 7.611 | 7.611 | 7.611 | |
| HD2 | 1 | 7.611 | 7.611 | 7.611 | |
| HE1 | 1 | 6.843 | 6.843 | 6.843 | |
| HE2 | 1 | 6.843 | 6.843 | 6.843 | |
| PRF | H1 | 2 | 12.777 | 13.02 | 12.899 | 0.172 |
| H101 | 2 | 3.34 | 3.931 | 3.636 | 0.418 |
| H102 | 2 | 3.45 | 4.589 | 4.020 | 0.805 |
| H111 | 1 | 7.7 | 7.7 | 7.700 | |
| H21 | 1 | 8.25 | 8.25 | 8.250 | |
| H22 | 1 | 7.85 | 7.85 | 7.850 | |
| H8 | 1 | 5.84 | 5.84 | 5.840 | |
| H81 | 1 | 6.53 | 6.53 | 6.530 | |
| H9 | 2 | 11.03 | 11.200 | 11.115 | 0.120 |
| HN11 | 1 | 11.693 | 11.693 | 11.693 | |
| HN91 | 1 | 8.529 | 8.529 | 8.529 | |
| PSR | H28A | 1 | 3.447 | 3.447 | 3.447 | |
| H28B | 1 | 3.895 | 3.895 | 3.895 | |
| H2A | 1 | 2.635 | 2.635 | 2.635 | |
| H2B | 1 | 2.635 | 2.635 | 2.635 | |
| H30A | 1 | 0.958 | 0.958 | 0.958 | |
| H30B | 1 | 0.958 | 0.958 | 0.958 | |
| H30C | 1 | 0.958 | 0.958 | 0.958 | |
| H31A | 1 | 1.060 | 1.060 | 1.060 | |
| H31B | 1 | 1.060 | 1.060 | 1.060 | |
| H31C | 1 | 1.060 | 1.060 | 1.060 | |
| H32A | 1 | 4.126 | 4.126 | 4.126 | |
| H36A | 1 | 8.111 | 8.111 | 8.111 | |
| H37A | 1 | 3.584 | 3.584 | 3.584 | |
| H37B | 1 | 3.584 | 3.584 | 3.584 | |
| H38A | 1 | 2.565 | 2.565 | 2.565 | |
| H38B | 1 | 2.565 | 2.565 | 2.565 | |
| H3A | 1 | 1.676 | 1.676 | 1.676 | |
| H3B | 1 | 1.676 | 1.676 | 1.676 | |
| H41A | 1 | 8.266 | 8.266 | 8.266 | |
| H42A | 1 | 3.424 | 3.424 | 3.424 | |
| H42B | 1 | 3.424 | 3.424 | 3.424 | |
| H43A | 1 | 3.073 | 3.073 | 3.073 | |
| H43B | 1 | 3.073 | 3.073 | 3.073 | |
| H4A | 1 | 0.941 | 0.941 | 0.941 | |
| H4B | 1 | 0.941 | 0.941 | 0.941 | |
| H4C | 1 | 0.941 | 0.941 | 0.941 | |
| PSU | H1 | 15 | 10.253 | 11.596 | 10.621 | 0.370 |
| H1' | 34 | 4.35 | 10.493 | 4.964 | 1.029 |
| H2' | 31 | 3.898 | 4.615 | 4.445 | 0.174 |
| H3 | 14 | 10.317 | 14.26 | 11.928 | 1.207 |
| H3' | 33 | 4.153 | 12.171 | 4.880 | 1.781 |
| H4' | 26 | 3.988 | 4.46 | 4.228 | 0.091 |
| H5' | 31 | 3.784 | 4.564 | 4.285 | 0.214 |
| H5'' | 29 | 3.816 | 4.156 | 4.002 | 0.085 |
| H6 | 32 | 6.819 | 7.753 | 7.333 | 0.261 |
| HN1 | 3 | 10.26 | 10.7 | 10.470 | 0.221 |
| HN3 | 18 | 10.504 | 14.16 | 11.153 | 1.200 |
| HO2' | 2 | 4.14 | 4.41 | 4.275 | 0.191 |
| C1' | 22 | 81.8 | 83.656 | 82.794 | 0.385 |
| C2' | 21 | 73.300 | 75.76 | 75.015 | 0.607 |
| C3' | 19 | 72.893 | 75.99 | 74.552 | 0.745 |
| C4' | 20 | 79.429 | 82 | 79.790 | 0.715 |
| C5' | 17 | 63.254 | 66.804 | 65.718 | 0.785 |
| C6 | 28 | 136.976 | 142.687 | 140.501 | 0.952 |
| N1 | 7 | 134.413 | 135.952 | 134.993 | 0.562 |
| N3 | 9 | 158.947 | 160.807 | 159.893 | 0.572 |
| P | 4 | -3.91 | -3.36 | -3.663 | 0.227 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| PTR | H | 36 | 7.003 | 9.060 | 8.040 | 0.460 |
| HA | 21 | 3.96 | 5.1700 | 4.546 | 0.340 |
| HB2 | 21 | 2.463 | 3.249 | 2.965 | 0.182 |
| HB3 | 22 | 2.531 | 3.564 | 2.962 | 0.230 |
| HD1 | 22 | 6.0900 | 7.505 | 7.028 | 0.313 |
| HD2 | 16 | 6.0900 | 7.448 | 7.038 | 0.313 |
| HE1 | 21 | 5.8600 | 7.234 | 6.876 | 0.291 |
| HE2 | 17 | 5.8600 | 7.234 | 6.861 | 0.317 |
| C | 13 | 174.988 | 179.207 | 175.931 | 1.023 |
| CA | 18 | 53.0715 | 63.308 | 57.922 | 1.828 |
| CB | 18 | 36.998 | 48.726 | 39.426 | 2.488 |
| CD1 | 6 | 121.837 | 132.992 | 130.886 | 4.448 |
| CD2 | 4 | 132.1600 | 132.992 | 132.781 | 0.414 |
| CE1 | 8 | 117.9100 | 124.10 | 120.375 | 2.577 |
| CE2 | 5 | 117.9100 | 122.599 | 118.974 | 2.028 |
| N | 23 | 105.719 | 124.501 | 119.829 | 4.045 |
| PYB | H | 18 | 9.135 | 10.731 | 9.854 | 0.585 |
| HB | 34 | 7.035 | 7.663 | 7.428 | 0.244 |
| HB1 | 36 | 5.984 | 6.451 | 6.257 | 0.144 |
| HD1 | 35 | 3.540 | 3.929 | 3.737 | 0.141 |
| C | 1 | 36.572 | 36.572 | 36.572 | |
| CB | 15 | 118.964 | 122.128 | 121.075 | 1.070 |
| CB1 | 18 | 102.464 | 106.588 | 104.273 | 1.426 |
| CD | 17 | 36.172 | 37.845 | 37.045 | 0.626 |
| PZD | H10A | 1 | 7.45 | 7.45 | 7.450 | |
| H11A | 1 | 7.47 | 7.47 | 7.470 | |
| H12A | 1 | 7.79 | 7.79 | 7.790 | |
| H13A | 1 | 7.8 | 7.8 | 7.800 | |
| H14A | 1 | 7.85 | 7.85 | 7.850 | |
| H15A | 1 | 8.2 | 8.2 | 8.200 | |
| H16A | 1 | 7.6 | 7.6 | 7.600 | |
| H17A | 1 | 8.05 | 8.05 | 8.050 | |
| H18A | 1 | 3.99 | 3.99 | 3.990 | |
| H19A | 1 | 4.03 | 4.03 | 4.030 | |
| H1A | 1 | 4.13 | 4.13 | 4.130 | |
| H20A | 1 | 5.84 | 5.84 | 5.840 | |
| H21A | 1 | 8.3 | 8.3 | 8.300 | |
| H4A | 1 | 3.98 | 3.98 | 3.980 | |
| H5A | 1 | 3.84 | 3.84 | 3.840 | |
| H8A | 1 | 7.17 | 7.17 | 7.170 | |
| H9A | 1 | 6.6 | 6.6 | 6.600 | |
| QOK | H27 | 1 | 5.028 | 5.028 | 5.028 | |
| H28 | 1 | 5.527 | 5.527 | 5.527 | |
| Q12 | 1 | 3.165 | 3.165 | 3.165 | |
| Q14 | 1 | 3.141 | 3.141 | 3.141 | |
| Q16 | 1 | 3.566 | 3.566 | 3.566 | |
| Q17 | 1 | 3.670 | 3.670 | 3.670 | |
| Q19 | 1 | 3.459 | 3.459 | 3.459 | |
| QSV | H2 | 1 | 8.044 | 8.044 | 8.044 | |
| H2' | 1 | 8.050 | 8.050 | 8.050 | |
| H4 | 1 | 8.118 | 8.118 | 8.118 | |
| H4' | 1 | 8.117 | 8.117 | 8.117 | |
| H5 | 1 | 7.957 | 7.957 | 7.957 | |
| H5' | 1 | 7.949 | 7.949 | 7.949 | |
| H71 | 1 | 2.097 | 2.097 | 2.097 | |
| H74 | 1 | 1.984 | 1.984 | 1.984 | |
| QSY | H1 | 1 | 6.787 | 6.787 | 6.787 | |
| H16 | 1 | 2.144 | 2.144 | 2.144 | |
| H17 | 1 | 2.144 | 2.144 | 2.144 | |
| H18 | 1 | 2.144 | 2.144 | 2.144 | |
| H2 | 1 | 7.190 | 7.190 | 7.190 | |
| H3 | 1 | 7.068 | 7.068 | 7.068 | |
| H4 | 1 | 3.666 | 3.666 | 3.666 | |
| H5 | 1 | 3.666 | 3.666 | 3.666 | |
| H6 | 1 | 3.666 | 3.666 | 3.666 | |
| H8 | 1 | 7.974 | 7.974 | 7.974 | |
| QUA | H13 | 4 | 5.33 | 5.37 | 5.343 | 0.019 |
| H141 | 4 | 1.36 | 1.40 | 1.388 | 0.019 |
| H142 | 4 | 1.36 | 1.40 | 1.388 | 0.019 |
| H143 | 4 | 1.36 | 1.40 | 1.388 | 0.019 |
| HC3 | 4 | 7.29 | 7.34 | 7.310 | 0.024 |
| HC5 | 4 | 6.89 | 6.94 | 6.908 | 0.022 |
| HC6 | 4 | 6.36 | 6.38 | 6.365 | 0.010 |
| HC71 | 4 | 3.61 | 3.65 | 3.623 | 0.019 |
| HC8 | 4 | 4.53 | 4.64 | 4.600 | 0.048 |
| C10 | 4 | 129.8 | 130.0 | 129.900 | 0.082 |
| C11 | 4 | 163.5 | 163.7 | 163.600 | 0.082 |
| C13 | 4 | 67.2 | 67.3 | 67.225 | 0.050 |
| C14 | 4 | 25.6 | 25.8 | 25.700 | 0.082 |
| C3 | 4 | 125.0 | 125.1 | 125.025 | 0.050 |
| C4 | 4 | 156.3 | 156.4 | 156.350 | 0.058 |
| C5 | 4 | 126.0 | 126.1 | 126.050 | 0.058 |
| C6 | 4 | 132.6 | 132.8 | 132.700 | 0.082 |
| C7 | 4 | 61.8 | 62.3 | 62.100 | 0.216 |
| C8 | 4 | 69.8 | 70.2 | 69.950 | 0.173 |
| C9 | 4 | 157.2 | 157.3 | 157.225 | 0.050 |
| QUI | H1' | 1 | 4.093 | 4.093 | 4.093 | |
| H10 | 1 | 6.703 | 6.703 | 6.703 | |
| H11 | 1 | 7.590 | 7.590 | 7.590 | |
| H2 | 1 | 7.276 | 7.276 | 7.276 | |
| H2' | 1 | 3.462 | 3.462 | 3.462 | |
| H3 | 1 | 7.217 | 7.217 | 7.217 | |
| H4 | 1 | 6.948 | 6.948 | 6.948 | |
| H4' | 1 | 3.244 | 3.244 | 3.244 | |
| H5 | 1 | 7.599 | 7.599 | 7.599 | |
| H5' | 1 | 1.236 | 1.236 | 1.236 | |
| H8 | 1 | 7.000 | 7.000 | 7.000 | |
| H9 | 1 | 7.053 | 7.053 | 7.053 | |
| R60 | H171 | 1 | 3.288 | 3.288 | 3.288 | |
| H172 | 1 | 3.288 | 3.288 | 3.288 | |
| RBD | H1' | 1 | 5.814 | 5.814 | 5.814 | |
| H2 | 1 | 7.272 | 7.272 | 7.272 | |
| H2' | 1 | 2.368 | 2.368 | 2.368 | |
| H2'' | 1 | 2.623 | 2.623 | 2.623 | |
| H3' | 1 | 4.981 | 4.981 | 4.981 | |
| H5' | 1 | 4.133 | 4.133 | 4.133 | |
| H5'' | 1 | 4.198 | 4.198 | 4.198 | |
| H8 | 1 | 8.040 | 8.040 | 8.040 | |
| HA1 | 1 | 3.949 | 3.949 | 3.949 | |
| HA2 | 1 | 3.880 | 3.880 | 3.880 | |
| HB | 1 | 4.319 | 4.319 | 4.319 | |
| HD1 | 1 | 3.723 | 3.723 | 3.723 | |
| HD2 | 1 | 3.637 | 3.637 | 3.637 | |
| HG | 1 | 4.292 | 4.292 | 4.292 | |
| RET | C10 | 2 | 128.0 | 131.4 | 129.700 | 2.404 |
| C11 | 2 | 127.8 | 141.6 | 134.700 | 9.758 |
| C12 | 2 | 132.2 | 137.9 | 135.050 | 4.031 |
| C14 | 2 | 122.1 | 126.9 | 124.500 | 3.394 |
| C15 | 2 | 163.1 | 165.7 | 164.400 | 1.838 |
| C16 | 2 | 28.6 | 30.6 | 29.600 | 1.414 |
| C17 | 2 | 26.1 | 33.4 | 29.750 | 5.162 |
| C18 | 2 | 20.9 | 21.6 | 21.250 | 0.495 |
| C19 | 2 | 13.8 | 14.7 | 14.250 | 0.636 |
| C20 | 2 | 13.7 | 16.4 | 15.050 | 1.909 |
| C5 | 2 | 126.0 | 131.0 | 128.500 | 3.536 |
| C8 | 2 | 139.3 | 139.6 | 139.450 | 0.212 |
| RF9 | H | 15 | 8.207 | 8.535 | 8.416 | 0.098 |
| HA | 15 | 4.178 | 4.398 | 4.295 | 0.060 |
| C | 15 | 176.335 | 177.196 | 176.660 | 0.244 |
| CA | 15 | 56.258 | 56.997 | 56.525 | 0.185 |
| CB | 15 | 32.818 | 33.151 | 33.003 | 0.118 |
| N | 15 | 120.784 | 126.452 | 123.158 | 1.481 |
| RMP | H1' | 4 | 5.87 | 6.29 | 6.055 | 0.177 |
| H2 | 3 | 7.21 | 7.67 | 7.420 | 0.233 |
| H2' | 4 | 2.66 | 2.90 | 2.765 | 0.105 |
| H2'' | 4 | 2.41 | 2.75 | 2.605 | 0.150 |
| H3' | 4 | 4.65 | 5.39 | 5.150 | 0.337 |
| H4' | 4 | 4.21 | 4.55 | 4.453 | 0.162 |
| H8 | 4 | 8.04 | 8.28 | 8.150 | 0.100 |
| P | 4 | 35.55 | 36.10 | 35.848 | 0.230 |
| RTL | H10 | 3 | 6.05 | 6.09 | 6.070 | 0.020 |
| H11 | 3 | 6.33 | 6.69 | 6.567 | 0.205 |
| H12 | 3 | 6.40 | 6.56 | 6.457 | 0.090 |
| H14 | 3 | 5.25 | 5.73 | 5.413 | 0.274 |
| H151 | 2 | 3.00 | 3.56 | 3.280 | 0.396 |
| H152 | 2 | 2.17 | 2.95 | 2.560 | 0.552 |
| H16 | 1 | 1.09 | 1.09 | 1.090 | |
| H161 | 1 | 1.15 | 1.15 | 1.150 | |
| H162 | 1 | 1.15 | 1.15 | 1.150 | |
| H163 | 1 | 1.15 | 1.15 | 1.150 | |
| H17 | 1 | 1.08 | 1.08 | 1.080 | |
| H171 | 1 | 1.12 | 1.12 | 1.120 | |
| H172 | 1 | 1.12 | 1.12 | 1.120 | |
| H173 | 1 | 1.12 | 1.12 | 1.120 | |
| H18 | 1 | 1.58 | 1.58 | 1.580 | |
| H181 | 1 | 1.72 | 1.72 | 1.720 | |
| H182 | 1 | 1.72 | 1.72 | 1.720 | |
| H183 | 1 | 1.72 | 1.72 | 1.720 | |
| H19 | 1 | 1.99 | 1.99 | 1.990 | |
| H191 | 1 | 2.07 | 2.07 | 2.070 | |
| H192 | 1 | 2.07 | 2.07 | 2.070 | |
| H193 | 1 | 2.07 | 2.07 | 2.070 | |
| H20 | 1 | 0.40 | 0.40 | 0.400 | |
| H201 | 1 | 0.91 | 0.91 | 0.910 | |
| H202 | 1 | 0.91 | 0.91 | 0.910 | |
| H203 | 1 | 0.91 | 0.91 | 0.910 | |
| H21 | 2 | 1.49 | 1.65 | 1.570 | 0.113 |
| H22 | 2 | 1.65 | 1.73 | 1.690 | 0.057 |
| H31 | 2 | 1.85 | 2.07 | 1.960 | 0.156 |
| H32 | 2 | 1.72 | 1.85 | 1.785 | 0.092 |
| H41 | 2 | 2.10 | 2.40 | 2.250 | 0.212 |
| H42 | 2 | 2.01 | 2.10 | 2.055 | 0.064 |
| H7 | 3 | 6.62 | 6.67 | 6.640 | 0.026 |
| H8 | 3 | 6.32 | 6.39 | 6.363 | 0.038 |
| 1H15 | 1 | 2.99 | 2.99 | 2.990 | |
| 1H16 | 1 | 1.13 | 1.13 | 1.130 | |
| 1H17 | 1 | 1.13 | 1.13 | 1.130 | |
| 1H18 | 1 | 1.71 | 1.71 | 1.710 | |
| 1H19 | 1 | 2.06 | 2.06 | 2.060 | |
| 1H2 | 1 | 4.07 | 4.07 | 4.070 | |
| 1H20 | 1 | 0.91 | 0.91 | 0.910 | |
| 2H15 | 1 | 2.17 | 2.17 | 2.170 | |
| 2H16 | 1 | 1.13 | 1.13 | 1.130 | |
| 2H17 | 1 | 1.13 | 1.13 | 1.130 | |
| 2H18 | 1 | 1.71 | 1.71 | 1.710 | |
| 2H19 | 1 | 2.06 | 2.06 | 2.060 | |
| 2H2 | 1 | 4.07 | 4.07 | 4.070 | |
| 2H20 | 1 | 0.91 | 0.91 | 0.910 | |
| 3H16 | 1 | 1.13 | 1.13 | 1.130 | |
| 3H17 | 1 | 1.13 | 1.13 | 1.130 | |
| 3H18 | 1 | 1.71 | 1.71 | 1.710 | |
| 3H19 | 1 | 2.06 | 2.06 | 2.060 | |
| 3H20 | 1 | 0.91 | 0.91 | 0.910 | |
| C16 | 1 | 29.1 | 29.1 | 29.100 | |
| C17 | 1 | 30.3 | 30.3 | 30.300 | |
| C18 | 1 | 22.6 | 22.6 | 22.600 | |
| C19 | 1 | 14.4 | 14.4 | 14.400 | |
| C4 | 1 | 35.6 | 35.6 | 35.600 | |
| C8 | 1 | 135.7 | 135.7 | 135.700 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| RVJ | H1 | 1 | 8.827 | 8.827 | 8.827 | |
| HA | 1 | 5.422 | 5.422 | 5.422 | |
| HB2 | 1 | 4.679 | 4.679 | 4.679 | |
| HB3 | 1 | 4.679 | 4.679 | 4.679 | |
| CA | 1 | 56.371 | 56.371 | 56.371 | |
| CB | 1 | 51.020 | 51.020 | 51.020 | |
| N | 1 | 117.395 | 117.395 | 117.395 | |
| RY | H1' | 4 | 5.5886 | 5.9206 | 5.704 | 0.148 |
| H41 | 1 | 10.0661 | 10.0661 | 10.066 | |
| H42 | 1 | 8.7392 | 8.7392 | 8.739 | |
| H5 | 4 | 5.2911 | 5.8341 | 5.546 | 0.283 |
| H6 | 4 | 7.3679 | 7.5543 | 7.459 | 0.080 |
| S1Q | H10 | 1 | 7.434 | 7.434 | 7.434 | |
| H11 | 1 | 8.045 | 8.045 | 8.045 | |
| H131 | 1 | 7.752 | 7.752 | 7.752 | |
| H132 | 1 | 7.752 | 7.752 | 7.752 | |
| H141 | 1 | 8.572 | 8.572 | 8.572 | |
| H142 | 1 | 8.572 | 8.572 | 8.572 | |
| H21 | 1 | 6.251 | 6.251 | 6.251 | |
| H22 | 1 | 6.298 | 6.298 | 6.298 | |
| H32 | 1 | 8.733 | 8.733 | 8.733 | |
| H331 | 1 | 3.844 | 3.844 | 3.844 | |
| H332 | 1 | 3.844 | 3.844 | 3.844 | |
| H333 | 1 | 3.844 | 3.844 | 3.844 | |
| H45 | 1 | 7.961 | 7.961 | 7.961 | |
| H81 | 1 | 3.606 | 3.606 | 3.606 | |
| H82 | 1 | 3.606 | 3.606 | 3.606 | |
| H83 | 1 | 3.606 | 3.606 | 3.606 | |
| S4U | H3 | 4 | 14.753 | 14.947 | 14.871 | 0.087 |
| N3 | 4 | 182.092 | 183.018 | 182.393 | 0.422 |
| SAC | H | 3 | 8.31 | 9.54 | 8.768 | 0.672 |
| H3 | 1 | 1.84 | 1.84 | 1.840 | |
| HA | 3 | 4.363 | 4.43 | 4.398 | 0.034 |
| HB2 | 3 | 3.845 | 4.33 | 4.015 | 0.273 |
| HB3 | 1 | 3.83 | 3.83 | 3.830 | |
| SAH | H1' | 2 | 5.111 | 6.13 | 5.621 | 0.721 |
| H2 | 2 | 7.889 | 8.22 | 8.055 | 0.234 |
| H2' | 1 | 3.89 | 3.89 | 3.890 | |
| H2'' | 1 | 4.92 | 4.92 | 4.920 | |
| H3' | 1 | 2.124 | 2.124 | 2.124 | |
| H3'' | 1 | 4.48 | 4.48 | 4.480 | |
| H4' | 1 | 2.983 | 2.983 | 2.983 | |
| H5' | 1 | 2.251 | 2.251 | 2.251 | |
| H5'' | 1 | 2.335 | 2.335 | 2.335 | |
| H8 | 2 | 7.397 | 8.42 | 7.909 | 0.723 |
| HA | 2 | 2.77 | 3.777 | 3.274 | 0.712 |
| HB1 | 1 | 2.13 | 2.13 | 2.130 | |
| HB2 | 2 | 1.779 | 2.19 | 1.985 | 0.291 |
| HB3 | 1 | 2.13 | 2.13 | 2.130 | |
| HE2 | 1 | 3.86 | 3.86 | 3.860 | |
| HG1 | 2 | 2.572 | 3.10 | 2.836 | 0.373 |
| HG2 | 2 | 2.275 | 2.76 | 2.518 | 0.343 |
| C1' | 1 | 84.04 | 84.04 | 84.040 | |
| C2 | 1 | 149.511 | 149.511 | 149.511 | |
| C2' | 1 | 72.776 | 72.776 | 72.776 | |
| C3' | 1 | 69.243 | 69.243 | 69.243 | |
| C4' | 1 | 82.649 | 82.649 | 82.649 | |
| C5' | 1 | 30.718 | 30.718 | 30.718 | |
| C8 | 1 | 136.526 | 136.526 | 136.526 | |
| CA | 1 | 51.175 | 51.175 | 51.175 | |
| CB | 1 | 28.86 | 28.86 | 28.860 | |
| CG | 1 | 27.118 | 27.118 | 27.118 | |
| N7 | 1 | 225.71 | 225.71 | 225.710 | |
| SAR | H | 2 | 3.04 | 3.354 | 3.197 | 0.222 |
| HA2 | 18 | 3.390 | 5.027 | 4.338 | 0.628 |
| HA3 | 19 | 3.160 | 4.645 | 3.707 | 0.542 |
| HN | 1 | 3.362 | 3.362 | 3.362 | |
| HN1 | 16 | 2.699 | 4.232 | 3.185 | 0.359 |
| HN2 | 16 | 2.699 | 4.232 | 3.185 | 0.359 |
| HN3 | 16 | 2.699 | 4.232 | 3.185 | 0.359 |
| C | 6 | 170.7 | 171.9 | 171.220 | 0.488 |
| CA | 6 | 50.0 | 50.56 | 50.343 | 0.226 |
| CN | 4 | 38.55 | 39.6 | 39.263 | 0.482 |
| NC | 4 | 39.36 | 112.80 | 76.063 | 42.265 |
| SDE | H1' | 1 | 5.845 | 5.845 | 5.845 | |
| H2 | 1 | 7.301 | 7.301 | 7.301 | |
| H2' | 1 | 2.377 | 2.377 | 2.377 | |
| H2'' | 1 | 2.617 | 2.617 | 2.617 | |
| H3' | 1 | 4.998 | 4.998 | 4.998 | |
| H4' | 1 | 4.138 | 4.138 | 4.138 | |
| H5' | 1 | 4.215 | 4.215 | 4.215 | |
| H8 | 1 | 8.047 | 8.047 | 8.047 | |
| HA1 | 1 | 4.139 | 4.139 | 4.139 | |
| HA2 | 1 | 3.663 | 3.663 | 3.663 | |
| HB | 1 | 4.358 | 4.358 | 4.358 | |
| HD1 | 1 | 3.698 | 3.698 | 3.698 | |
| HD2 | 1 | 3.619 | 3.619 | 3.619 | |
| HG | 1 | 4.254 | 4.254 | 4.254 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| SDO | H28A | 1 | 3.920 | 3.920 | 3.920 | |
| H28B | 1 | 3.919 | 3.919 | 3.919 | |
| H30A | 1 | 0.920 | 0.920 | 0.920 | |
| H30B | 1 | 0.920 | 0.920 | 0.920 | |
| H30C | 1 | 0.920 | 0.920 | 0.920 | |
| H31A | 1 | 1.060 | 1.060 | 1.060 | |
| H31B | 1 | 1.060 | 1.060 | 1.060 | |
| H31C | 1 | 1.060 | 1.060 | 1.060 | |
| H32A | 1 | 4.122 | 4.122 | 4.122 | |
| H36A | 1 | 8.110 | 8.110 | 8.110 | |
| H37A | 1 | 3.638 | 3.638 | 3.638 | |
| H37B | 1 | 3.638 | 3.638 | 3.638 | |
| H38A | 1 | 2.576 | 2.576 | 2.576 | |
| H38B | 1 | 2.576 | 2.576 | 2.576 | |
| H41A | 1 | 8.292 | 8.292 | 8.292 | |
| H42A | 1 | 3.462 | 3.462 | 3.462 | |
| H42B | 1 | 3.462 | 3.462 | 3.462 | |
| H5A | 1 | 2.107 | 2.107 | 2.107 | |
| H5B | 1 | 2.107 | 2.107 | 2.107 | |
| H6A | 1 | 2.514 | 2.514 | 2.514 | |
| H6B | 1 | 2.514 | 2.514 | 2.514 | |
| H8A | 1 | 2.194 | 2.194 | 2.194 | |
| H8B | 1 | 2.194 | 2.194 | 2.194 | |
| H8C | 1 | 2.194 | 2.194 | 2.194 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| SEC | H | 10 | 7.05 | 9.135 | 8.391 | 0.583 |
| HA | 10 | 4.17 | 5.19 | 4.664 | 0.268 |
| HB2 | 10 | 3.230 | 4.080 | 3.680 | 0.322 |
| HB3 | 10 | 3.13 | 3.590 | 3.363 | 0.157 |
| SEP | H | 138 | 7.178 | 10.049 | 8.758 | 0.340 |
| HA | 56 | 4.0670 | 4.833 | 4.498 | 0.160 |
| HB2 | 43 | 3.641 | 4.84 | 4.058 | 0.176 |
| HB3 | 40 | 3.601 | 4.217 | 4.010 | 0.132 |
| C | 69 | 169.37636 | 176.943 | 173.821 | 1.037 |
| CA | 102 | 55.108 | 63.701 | 57.459 | 1.389 |
| CB | 101 | 62.443 | 72.065 | 65.623 | 1.077 |
| N | 112 | 113.00 | 123.345 | 118.479 | 1.814 |
| SET | H | 4 | 8.45 | 8.6 | 8.518 | 0.062 |
| HA | 4 | 4.26 | 4.415 | 4.371 | 0.074 |
| HB2 | 4 | 3.83 | 3.92 | 3.864 | 0.039 |
| HB3 | 4 | 3.83 | 3.97 | 3.888 | 0.062 |
| SHO | H28A | 1 | 3.72 | 3.72 | 3.720 | |
| H28B | 1 | 3.34 | 3.34 | 3.340 | |
| H2A | 1 | 2.56 | 2.56 | 2.560 | |
| H2B | 1 | 2.56 | 2.56 | 2.560 | |
| H30A | 1 | 0.86 | 0.86 | 0.860 | |
| H30B | 1 | 0.86 | 0.86 | 0.860 | |
| H30C | 1 | 0.86 | 0.86 | 0.860 | |
| H31A | 1 | 0.86 | 0.86 | 0.860 | |
| H31B | 1 | 0.86 | 0.86 | 0.860 | |
| H31C | 1 | 0.86 | 0.86 | 0.860 | |
| H32A | 1 | 4.00 | 4.00 | 4.000 | |
| H36A | 1 | 8.04 | 8.04 | 8.040 | |
| H37A | 1 | 3.39 | 3.39 | 3.390 | |
| H37B | 1 | 3.55 | 3.55 | 3.550 | |
| H38A | 1 | 2.43 | 2.43 | 2.430 | |
| H38B | 1 | 2.43 | 2.43 | 2.430 | |
| H3A | 1 | 3.96 | 3.96 | 3.960 | |
| H41A | 1 | 8.24 | 8.24 | 8.240 | |
| H42A | 1 | 3.27 | 3.27 | 3.270 | |
| H42B | 1 | 3.27 | 3.27 | 3.270 | |
| H43A | 1 | 2.90 | 2.90 | 2.900 | |
| H43B | 1 | 2.90 | 2.90 | 2.900 | |
| H4A | 1 | 1.05 | 1.05 | 1.050 | |
| H4B | 1 | 1.05 | 1.05 | 1.050 | |
| H5A | 1 | 0.89 | 0.89 | 0.890 | |
| H5B | 1 | 0.89 | 0.89 | 0.890 | |
| H6A | 1 | 0.60 | 0.60 | 0.600 | |
| H6B | 1 | 0.60 | 0.60 | 0.600 | |
| H7A | 1 | 0.76 | 0.76 | 0.760 | |
| H7B | 1 | 0.76 | 0.76 | 0.760 | |
| H8A | 1 | 0.56 | 0.56 | 0.560 | |
| H8B | 1 | 0.56 | 0.56 | 0.560 | |
| H8C | 1 | 0.56 | 0.56 | 0.560 | |
| SIA | H111 | 1 | 2.253 | 2.253 | 2.253 | |
| H112 | 1 | 2.253 | 2.253 | 2.253 | |
| H113 | 1 | 2.253 | 2.253 | 2.253 | |
| H31 | 1 | 2.819 | 2.819 | 2.819 | |
| H32 | 1 | 1.817 | 1.817 | 1.817 | |
| H4 | 1 | 3.756 | 3.756 | 3.756 | |
| H5 | 1 | 3.929 | 3.929 | 3.929 | |
| H6 | 1 | 3.611 | 3.611 | 3.611 | |
| H7 | 1 | 3.520 | 3.520 | 3.520 | |
| H8 | 1 | 3.777 | 3.777 | 3.777 | |
| H91 | 1 | 3.674 | 3.674 | 3.674 | |
| H92 | 1 | 3.625 | 3.625 | 3.625 | |
| HN5 | 1 | 8.305 | 8.305 | 8.305 | |
| SIN | H | 1 | 9.70 | 9.70 | 9.700 | |
| H21 | 2 | 2.59 | 2.59 | 2.590 | 0.000 |
| H31 | 1 | 7.59 | 7.59 | 7.590 | |
| H32 | 1 | 6.82 | 6.82 | 6.820 | |
| HA | 2 | 2.66 | 2.68 | 2.670 | 0.014 |
| SJO | H1 | 1 | 13.080 | 13.080 | 13.080 | |
| H1' | 1 | 5.876 | 5.876 | 5.876 | |
| H3' | 1 | 5.174 | 5.174 | 5.174 | |
| H31 | 1 | 4.126 | 4.126 | 4.126 | |
| H32 | 1 | 3.527 | 3.527 | 3.527 | |
| H33 | 1 | 2.568 | 2.568 | 2.568 | |
| H4' | 1 | 3.848 | 3.848 | 3.848 | |
| H5' | 1 | 4.012 | 4.012 | 4.012 | |
| H5'' | 1 | 4.159 | 4.159 | 4.159 | |
| SLL | H | 1 | 7.984 | 7.984 | 7.984 | |
| HA | 1 | 3.688 | 3.688 | 3.688 | |
| HD | 1 | 3.155 | 3.155 | 3.155 | |
| HDA | 1 | 3.155 | 3.155 | 3.155 | |
| HE | 1 | 3.080 | 3.080 | 3.080 | |
| HEA | 1 | 3.080 | 3.080 | 3.080 | |
| HNZ | 1 | 7.491 | 7.491 | 7.491 | |
| CA | 1 | 58.312 | 58.312 | 58.312 | |
| CD | 1 | 49.460 | 49.460 | 49.460 | |
| CE | 1 | 40.914 | 40.914 | 40.914 | |
| N | 1 | 114.397 | 114.397 | 114.397 | |
| NZ | 1 | 125.259 | 125.259 | 125.259 | |
| SMC | H | 9 | 7.728 | 9.04 | 8.331 | 0.381 |
| HA | 10 | 4.05 | 8.642 | 4.825 | 1.348 |
| HB2 | 9 | 2.00 | 3.23 | 2.806 | 0.329 |
| HB3 | 9 | 1.14 | 2.911 | 2.574 | 0.610 |
| HD | 1 | 2.27 | 2.27 | 2.270 | |
| C | 12 | 170.467 | 177.1198 | 174.581 | 1.904 |
| CA | 11 | 53.08 | 58.641 | 55.935 | 1.957 |
| CB | 11 | 28.149 | 45.23 | 36.019 | 5.886 |
| N | 9 | 115.71 | 123.881 | 120.497 | 2.646 |
| SME | H | 1 | 8.54 | 8.54 | 8.540 | |
| HA | 2 | 4.406 | 4.42 | 4.413 | 0.010 |
| HB2 | 1 | 2.08 | 2.08 | 2.080 | |
| HB3 | 1 | 2.00 | 2.00 | 2.000 | |
| HG2 | 2 | 2.753 | 2.79 | 2.772 | 0.026 |
| HG3 | 1 | 2.79 | 2.79 | 2.790 | |
| C | 1 | 175.132 | 175.132 | 175.132 | |
| CA | 1 | 55.503 | 55.503 | 55.503 | |
| CB | 1 | 26.371 | 26.371 | 26.371 | |
| N | 1 | 119.283 | 119.283 | 119.283 | |
| SNC | H | 1 | 7.48 | 7.48 | 7.480 | |
| N | 1 | 112.33 | 112.33 | 112.330 | |
| SOD | H28A | 1 | 3.74 | 3.74 | 3.740 | |
| H28B | 1 | 3.3 | 3.3 | 3.300 | |
| H2A | 1 | 6.63 | 6.63 | 6.630 | |
| H30A | 1 | 0.87 | 0.87 | 0.870 | |
| H30B | 1 | 0.87 | 0.87 | 0.870 | |
| H30C | 1 | 0.87 | 0.87 | 0.870 | |
| H31A | 1 | 0.87 | 0.87 | 0.870 | |
| H31B | 1 | 0.87 | 0.87 | 0.870 | |
| H31C | 1 | 0.87 | 0.87 | 0.870 | |
| H32A | 1 | 4.04 | 4.04 | 4.040 | |
| H36A | 1 | 8.07 | 8.07 | 8.070 | |
| H37A | 1 | 3.39 | 3.39 | 3.390 | |
| H37B | 1 | 3.6 | 3.6 | 3.600 | |
| H38A | 1 | 2.46 | 2.46 | 2.460 | |
| H38B | 1 | 2.46 | 2.46 | 2.460 | |
| H3A | 1 | 6.02 | 6.02 | 6.020 | |
| H41A | 1 | 8.24 | 8.24 | 8.240 | |
| H42A | 1 | 3.11 | 3.11 | 3.110 | |
| H42B | 1 | 3.29 | 3.29 | 3.290 | |
| H43A | 1 | 2.84 | 2.84 | 2.840 | |
| H43B | 1 | 2.95 | 2.95 | 2.950 | |
| H4A | 1 | 1.76 | 1.76 | 1.760 | |
| H4B | 1 | 1.58 | 1.58 | 1.580 | |
| H5A | 1 | 1.02 | 1.02 | 1.020 | |
| H5B | 1 | 0.79 | 0.79 | 0.790 | |
| H6A | 1 | 0.75 | 0.75 | 0.750 | |
| H6B | 1 | 0.81 | 0.81 | 0.810 | |
| H7A | 1 | 0.96 | 0.96 | 0.960 | |
| H7B | 1 | 0.96 | 0.96 | 0.960 | |
| H8A | 1 | 0.63 | 0.63 | 0.630 | |
| H8B | 1 | 0.63 | 0.63 | 0.630 | |
| H8C | 1 | 0.63 | 0.63 | 0.630 | |
| SP | H11 | 1 | 3.594 | 3.594 | 3.594 | |
| H12 | 1 | 3.503 | 3.503 | 3.503 | |
| H2 | 1 | 4.231 | 4.231 | 4.231 | |
| H21 | 1 | 2.158 | 2.158 | 2.158 | |
| H22 | 1 | 2.158 | 2.158 | 2.158 | |
| H3 | 1 | 5.764 | 5.764 | 5.764 | |
| H31 | 1 | 1.533 | 1.533 | 1.533 | |
| H32 | 1 | 1.533 | 1.533 | 1.533 | |
| H4 | 1 | 5.762 | 5.762 | 5.762 | |
| H41 | 1 | 1.275 | 1.275 | 1.275 | |
| H42 | 1 | 1.275 | 1.275 | 1.275 | |
| H5 | 1 | 4.321 | 4.321 | 4.321 | |
| H51 | 1 | 1.285 | 1.285 | 1.285 | |
| H52 | 1 | 1.285 | 1.285 | 1.285 | |
| H61 | 2 | 1.286 | 3.892 | 2.589 | 1.843 |
| H62 | 2 | 1.286 | 3.500 | 2.393 | 1.566 |
| H71 | 1 | 1.286 | 1.286 | 1.286 | |
| H72 | 1 | 1.286 | 1.286 | 1.286 | |
| H81 | 1 | 1.523 | 1.523 | 1.523 | |
| H82 | 1 | 1.523 | 1.523 | 1.523 | |
| H91 | 1 | 3.882 | 3.882 | 3.882 | |
| H92 | 1 | 3.556 | 3.556 | 3.556 | |
| C1 | 1 | 67.505 | 67.505 | 67.505 | |
| C2 | 2 | 40.287 | 74.651 | 57.469 | 24.299 |
| C3 | 2 | 28.611 | 133.696 | 81.154 | 74.306 |
| C4 | 2 | 31.424 | 133.696 | 82.560 | 72.317 |
| C5 | 2 | 31.350 | 73.154 | 52.252 | 29.560 |
| C6 | 2 | 30.921 | 75.978 | 53.450 | 31.860 |
| C7 | 1 | 27.758 | 27.758 | 27.758 | |
| C8 | 1 | 31.221 | 31.221 | 31.221 | |
| C9 | 1 | 73.367 | 73.367 | 73.367 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
| SRA | H1 | 1 | 8.977 | 8.977 | 8.977 | |
| HA | 1 | 4.378 | 4.378 | 4.378 | |
| HB2 | 1 | 4.199 | 4.199 | 4.199 | |
| HB3 | 1 | 4.235 | 4.235 | 4.235 | |
| C | 1 | 176.928 | 176.928 | 176.928 | |
| CA | 1 | 60.151 | 60.151 | 60.151 | |
| CB | 1 | 66.350 | 66.350 | 66.350 | |
| N | 1 | 113.458 | 113.458 | 113.458 | |
| SRO | HA1 | 1 | 3.373 | 3.373 | 3.373 | |
| HA2 | 1 | 3.504 | 3.504 | 3.504 | |
| HB1 | 1 | 2.787 | 2.787 | 2.787 | |
| HB2 | 1 | 2.946 | 2.946 | 2.946 | |
| HD1 | 1 | 7.121 | 7.121 | 7.121 | |
| HE1 | 1 | 10.016 | 10.016 | 10.016 | |
| HE3 | 1 | 7.050 | 7.050 | 7.050 | |
| HH2 | 1 | 6.888 | 6.888 | 6.888 | |
| HZ | 1 | 7.710 | 7.710 | 7.710 | |
| HZ2 | 1 | 7.412 | 7.412 | 7.412 | |
| SSU | H1' | 1 | 5.639 | 5.639 | 5.639 | |
| H2' | 1 | 4.302 | 4.302 | 4.302 | |
| H3' | 1 | 4.39 | 4.39 | 4.390 | |
| H4' | 1 | 4.35 | 4.35 | 4.350 | |
| H5 | 1 | 5.639 | 5.639 | 5.639 | |
| H6 | 1 | 7.781 | 7.781 | 7.781 | |
| C1' | 1 | 91.81 | 91.81 | 91.810 | |
| C5 | 1 | 102.9 | 102.9 | 102.900 | |
| C6 | 1 | 140.80 | 140.80 | 140.800 | |
| P | 1 | 59.15 | 59.15 | 59.150 | |
| STE | H181 | 1 | 0.738 | 0.738 | 0.738 | |
| H21 | 1 | 2.566 | 2.566 | 2.566 | |
| H31 | 1 | 1.525 | 1.525 | 1.525 | |
| H41 | 1 | 1.163 | 1.163 | 1.163 | |
| H51 | 1 | 1.085 | 1.085 | 1.085 | |
| STL | H10 | 1 | 7.461 | 7.461 | 7.461 | |
| H11 | 1 | 6.873 | 6.873 | 6.873 | |
| H13 | 1 | 6.889 | 6.889 | 6.889 | |
| H14 | 1 | 7.478 | 7.478 | 7.478 | |
| H2 | 1 | 6.314 | 6.314 | 6.314 | |
| H4 | 1 | 6.600 | 6.600 | 6.600 | |
| H6 | 1 | 6.600 | 6.600 | 6.600 | |
| H7 | 1 | 6.926 | 6.926 | 6.926 | |
| H8 | 1 | 7.111 | 7.111 | 7.111 | |
| SUC | H | 1 | 9.84 | 9.84 | 9.840 | |
| HA1 | 1 | 2.60 | 2.60 | 2.600 | |
| HA2 | 1 | 2.60 | 2.60 | 2.600 | |
| HB1 | 1 | 2.68 | 2.68 | 2.680 | |
| HB2 | 1 | 2.68 | 2.68 | 2.680 | |
| C | 1 | 180.66 | 180.66 | 180.660 | |
| CA | 1 | 35.66 | 35.66 | 35.660 | |
| CB | 1 | 34.86 | 34.86 | 34.860 | |
| N | 1 | 120.59 | 120.59 | 120.590 | |
| SXA | H28A | 1 | 3.453 | 3.453 | 3.453 | |
| H28B | 1 | 3.899 | 3.899 | 3.899 | |
| H2A | 1 | 2.439 | 2.439 | 2.439 | |
| H2B | 1 | 2.439 | 2.439 | 2.439 | |
| H2C | 1 | 2.439 | 2.439 | 2.439 | |
| H30A | 1 | 0.942 | 0.942 | 0.942 | |
| H30B | 1 | 0.942 | 0.942 | 0.942 | |
| H30C | 1 | 0.942 | 0.942 | 0.942 | |
| H31A | 1 | 1.068 | 1.068 | 1.068 | |
| H31B | 1 | 1.068 | 1.068 | 1.068 | |
| H31C | 1 | 1.068 | 1.068 | 1.068 | |
| H32A | 1 | 4.119 | 4.119 | 4.119 | |
| H36A | 1 | 8.112 | 8.112 | 8.112 | |
| H37A | 1 | 3.583 | 3.583 | 3.583 | |
| H37B | 1 | 3.583 | 3.583 | 3.583 | |
| H38A | 1 | 2.564 | 2.564 | 2.564 | |
| H38B | 1 | 2.564 | 2.564 | 2.564 | |
| H41A | 1 | 8.294 | 8.294 | 8.294 | |
| H42A | 1 | 3.448 | 3.448 | 3.448 | |
| H42B | 1 | 3.448 | 3.448 | 3.448 | |
| H43A | 1 | 3.085 | 3.085 | 3.085 | |
| H43B | 1 | 3.085 | 3.085 | 3.085 | |
| SXD | H1A | 1 | 2.847 | 2.847 | 2.847 | |
| H1B | 1 | 2.847 | 2.847 | 2.847 | |
| H28A | 1 | 3.464 | 3.464 | 3.464 | |
| H28B | 1 | 3.907 | 3.907 | 3.907 | |
| H2A | 1 | 3.025 | 3.025 | 3.025 | |
| H2B | 1 | 3.025 | 3.025 | 3.025 | |
| H30A | 1 | 0.939 | 0.939 | 0.939 | |
| H30B | 1 | 0.939 | 0.939 | 0.939 | |
| H30C | 1 | 0.939 | 0.939 | 0.939 | |
| H31A | 1 | 1.077 | 1.077 | 1.077 | |
| H31B | 1 | 1.077 | 1.077 | 1.077 | |
| H31C | 1 | 1.077 | 1.077 | 1.077 | |
| H32A | 1 | 4.119 | 4.119 | 4.119 | |
| H36A | 1 | 8.112 | 8.112 | 8.112 | |
| H37A | 1 | 3.574 | 3.574 | 3.574 | |
| H37B | 1 | 3.632 | 3.632 | 3.632 | |
| H38A | 1 | 2.592 | 2.592 | 2.592 | |
| H38B | 1 | 2.592 | 2.592 | 2.592 | |
| H41A | 1 | 8.267 | 8.267 | 8.267 | |
| H42A | 1 | 3.469 | 3.469 | 3.469 | |
| H42B | 1 | 3.469 | 3.469 | 3.469 | |
| H43A | 1 | 2.762 | 2.762 | 2.762 | |
| H43B | 1 | 2.762 | 2.762 | 2.762 | |
| H4A | 1 | 3.943 | 3.943 | 3.943 | |
| H4B | 1 | 3.943 | 3.943 | 3.943 | |
| H6A | 1 | 2.358 | 2.358 | 2.358 | |
| H6B | 1 | 2.358 | 2.358 | 2.358 | |
| H6C | 1 | 2.358 | 2.358 | 2.358 | |
| SXH | H1A | 1 | 2.66 | 2.66 | 2.660 | |
| H1B | 1 | 2.66 | 2.66 | 2.660 | |
| H28A | 2 | 3.43 | 3.460 | 3.445 | 0.021 |
| H28B | 2 | 3.76 | 3.868 | 3.814 | 0.076 |
| H2A | 2 | 2.581 | 2.70 | 2.641 | 0.084 |
| H2B | 2 | 2.581 | 2.70 | 2.641 | 0.084 |
| H30A | 2 | 0.91 | 0.979 | 0.945 | 0.049 |
| H30B | 2 | 0.91 | 0.979 | 0.945 | 0.049 |
| H30C | 2 | 0.91 | 0.979 | 0.945 | 0.049 |
| H31A | 2 | 0.94 | 1.040 | 0.990 | 0.071 |
| H31B | 2 | 0.94 | 1.040 | 0.990 | 0.071 |
| H31C | 2 | 0.94 | 1.040 | 0.990 | 0.071 |
| H32A | 2 | 4.03 | 4.127 | 4.079 | 0.069 |
| H36A | 2 | 8.02 | 8.110 | 8.065 | 0.064 |
| H37A | 2 | 3.46 | 3.587 | 3.524 | 0.090 |
| H37B | 2 | 3.54 | 3.587 | 3.564 | 0.033 |
| H38A | 2 | 2.48 | 2.566 | 2.523 | 0.061 |
| H38B | 2 | 2.48 | 2.566 | 2.523 | 0.061 |
| H3A | 1 | 1.597 | 1.597 | 1.597 | |
| H3B | 1 | 1.597 | 1.597 | 1.597 | |
| H41A | 2 | 8.16 | 8.248 | 8.204 | 0.062 |
| H42A | 2 | 3.28 | 3.407 | 3.344 | 0.090 |
| H42B | 2 | 3.33 | 3.407 | 3.369 | 0.054 |
| H43A | 2 | 2.60 | 3.053 | 2.827 | 0.320 |
| H43B | 2 | 2.60 | 3.053 | 2.827 | 0.320 |
| H4A | 2 | 1.255 | 2.21 | 1.733 | 0.675 |
| H4B | 2 | 1.255 | 2.08 | 1.668 | 0.583 |
| H5A | 2 | 0.91 | 1.255 | 1.083 | 0.244 |
| H5B | 2 | 0.91 | 1.255 | 1.083 | 0.244 |
| H6A | 2 | 0.67 | 0.847 | 0.759 | 0.125 |
| H6B | 2 | 0.73 | 0.847 | 0.789 | 0.083 |
| H6C | 1 | 0.847 | 0.847 | 0.847 | |
| H7A | 1 | 0.73 | 0.73 | 0.730 | |
| H7B | 1 | 0.83 | 0.83 | 0.830 | |
| H8A | 1 | 0.59 | 0.59 | 0.590 | |
| H8B | 1 | 0.59 | 0.59 | 0.590 | |
| H8C | 1 | 0.59 | 0.59 | 0.590 | |
| SXM | H28A | 1 | 3.476 | 3.476 | 3.476 | |
| H28B | 1 | 3.905 | 3.905 | 3.905 | |
| H2A | 1 | 3.264 | 3.264 | 3.264 | |
| H2B | 1 | 3.264 | 3.264 | 3.264 | |
| H30A | 1 | 0.930 | 0.930 | 0.930 | |
| H30B | 1 | 0.930 | 0.930 | 0.930 | |
| H30C | 1 | 0.930 | 0.930 | 0.930 | |
| H31A | 1 | 1.068 | 1.068 | 1.068 | |
| H31B | 1 | 1.068 | 1.068 | 1.068 | |
| H31C | 1 | 1.068 | 1.068 | 1.068 | |
| H32A | 1 | 4.110 | 4.110 | 4.110 | |
| H36A | 1 | 8.140 | 8.140 | 8.140 | |
| H37A | 1 | 3.594 | 3.594 | 3.594 | |
| H37B | 1 | 3.594 | 3.594 | 3.594 | |
| H38A | 1 | 2.574 | 2.574 | 2.574 | |
| H38B | 1 | 2.574 | 2.574 | 2.574 | |
| H41A | 1 | 8.327 | 8.327 | 8.327 | |
| H42A | 1 | 3.461 | 3.461 | 3.461 | |
| H42B | 1 | 3.461 | 3.461 | 3.461 | |
| H43A | 1 | 3.138 | 3.138 | 3.138 | |
| H43B | 1 | 3.138 | 3.138 | 3.138 | |
| SXO | H28A | 2 | 3.507 | 3.72 | 3.614 | 0.151 |
| H28B | 2 | 3.39 | 3.851 | 3.621 | 0.326 |
| H2A | 2 | 2.46 | 2.509 | 2.485 | 0.035 |
| H2B | 2 | 2.46 | 2.509 | 2.485 | 0.035 |
| H30A | 2 | 0.86 | 1.008 | 0.934 | 0.105 |
| H30B | 2 | 0.86 | 1.008 | 0.934 | 0.105 |
| H30C | 2 | 0.86 | 1.008 | 0.934 | 0.105 |
| H31A | 2 | 0.88 | 1.036 | 0.958 | 0.110 |
| H31B | 2 | 0.88 | 1.036 | 0.958 | 0.110 |
| H31C | 2 | 0.88 | 1.036 | 0.958 | 0.110 |
| H32A | 2 | 4.01 | 4.130 | 4.070 | 0.085 |
| H36A | 2 | 8.03 | 8.114 | 8.072 | 0.059 |
| H37A | 2 | 3.41 | 3.628 | 3.519 | 0.154 |
| H37B | 2 | 3.54 | 3.561 | 3.551 | 0.015 |
| H38A | 2 | 2.45 | 2.575 | 2.513 | 0.088 |
| H38B | 2 | 2.45 | 2.575 | 2.513 | 0.088 |
| H3A | 2 | 1.22 | 1.506 | 1.363 | 0.202 |
| H3B | 2 | 1.22 | 1.506 | 1.363 | 0.202 |
| H41A | 2 | 8.18 | 8.268 | 8.224 | 0.062 |
| H42A | 2 | 3.17 | 3.401 | 3.286 | 0.163 |
| H42B | 2 | 3.21 | 3.401 | 3.306 | 0.135 |
| H43A | 2 | 2.83 | 3.040 | 2.935 | 0.148 |
| H43B | 2 | 2.83 | 3.040 | 2.935 | 0.148 |
| H4A | 2 | 0.75 | 1.164 | 0.957 | 0.293 |
| H4B | 2 | 0.75 | 1.164 | 0.957 | 0.293 |
| H5A | 2 | 0.66 | 1.164 | 0.912 | 0.356 |
| H5B | 2 | 0.66 | 1.164 | 0.912 | 0.356 |
| H6A | 2 | 0.66 | 1.164 | 0.912 | 0.356 |
| H6B | 2 | 0.66 | 1.164 | 0.912 | 0.356 |
| H7A | 2 | 0.91 | 1.232 | 1.071 | 0.228 |
| H7B | 2 | 0.91 | 1.232 | 1.071 | 0.228 |
| H8A | 2 | 0.61 | 0.839 | 0.725 | 0.162 |
| H8B | 2 | 0.61 | 0.839 | 0.725 | 0.162 |
| H8C | 2 | 0.61 | 0.839 | 0.725 | 0.162 |
| SXR | H10 | 1 | 7.287 | 7.287 | 7.287 | |
| H11 | 1 | 7.234 | 7.234 | 7.234 | |
| H1A | 1 | 2.816 | 2.816 | 2.816 | |
| H1B | 1 | 2.816 | 2.816 | 2.816 | |
| H28A | 1 | 3.895 | 3.895 | 3.895 | |
| H28B | 1 | 3.906 | 3.906 | 3.906 | |
| H2A | 1 | 2.928 | 2.928 | 2.928 | |
| H2B | 1 | 2.928 | 2.928 | 2.928 | |
| H30A | 1 | 0.951 | 0.951 | 0.951 | |
| H30B | 1 | 0.951 | 0.951 | 0.951 | |
| H30C | 1 | 0.951 | 0.951 | 0.951 | |
| H31A | 1 | 1.062 | 1.062 | 1.062 | |
| H31B | 1 | 1.062 | 1.062 | 1.062 | |
| H31C | 1 | 1.062 | 1.062 | 1.062 | |
| H32A | 1 | 4.128 | 4.128 | 4.128 | |
| H36 | 1 | 8.088 | 8.088 | 8.088 | |
| H37A | 1 | 3.605 | 3.605 | 3.605 | |
| H37B | 1 | 3.605 | 3.605 | 3.605 | |
| H38A | 1 | 2.582 | 2.582 | 2.582 | |
| H38B | 1 | 2.582 | 2.582 | 2.582 | |
| H41 | 1 | 8.221 | 8.221 | 8.221 | |
| H42A | 1 | 3.428 | 3.428 | 3.428 | |
| H42B | 1 | 3.427 | 3.427 | 3.427 | |
| H43A | 1 | 2.689 | 2.689 | 2.689 | |
| H43B | 1 | 2.689 | 2.689 | 2.689 | |
| H4A | 1 | 2.786 | 2.786 | 2.786 | |
| H4B | 1 | 2.786 | 2.786 | 2.786 | |
| H5A | 1 | 2.898 | 2.898 | 2.898 | |
| H5B | 1 | 2.898 | 2.898 | 2.898 | |
| H7A | 1 | 7.235 | 7.235 | 7.235 | |
| H8A | 1 | 7.287 | 7.287 | 7.287 | |
| H9A | 1 | 7.181 | 7.181 | 7.181 | |
| SXV | H1A | 1 | 2.838 | 2.838 | 2.838 | |
| H1B | 1 | 2.838 | 2.838 | 2.838 | |
| H28A | 1 | 3.464 | 3.464 | 3.464 | |
| H28B | 1 | 3.910 | 3.910 | 3.910 | |
| H2A | 1 | 2.963 | 2.963 | 2.963 | |
| H2B | 1 | 2.963 | 2.963 | 2.963 | |
| H30A | 1 | 0.940 | 0.940 | 0.940 | |
| H30B | 1 | 0.940 | 0.940 | 0.940 | |
| H30C | 1 | 0.940 | 0.940 | 0.940 | |
| H31A | 1 | 1.076 | 1.076 | 1.076 | |
| H31B | 1 | 1.076 | 1.076 | 1.076 | |
| H31C | 1 | 1.076 | 1.076 | 1.076 | |
| H32A | 1 | 4.119 | 4.119 | 4.119 | |
| H36A | 1 | 8.113 | 8.113 | 8.113 | |
| H37A | 1 | 3.569 | 3.569 | 3.569 | |
| H37B | 1 | 3.628 | 3.628 | 3.628 | |
| H38A | 1 | 2.591 | 2.591 | 2.591 | |
| H38B | 1 | 2.591 | 2.591 | 2.591 | |
| H41A | 1 | 8.273 | 8.273 | 8.273 | |
| H42A | 1 | 3.467 | 3.467 | 3.467 | |
| H42B | 1 | 3.467 | 3.467 | 3.467 | |
| H43A | 1 | 2.766 | 2.766 | 2.766 | |
| H43B | 1 | 2.766 | 2.766 | 2.766 | |
| H4A | 1 | 2.301 | 2.301 | 2.301 | |
| H4B | 1 | 2.301 | 2.301 | 2.301 | |
| H4C | 1 | 2.301 | 2.301 | 2.301 | |
| SYO | H1A | 1 | 2.66 | 2.66 | 2.660 | |
| H1B | 1 | 2.66 | 2.66 | 2.660 | |
| H28A | 1 | 3.43 | 3.43 | 3.430 | |
| H28B | 1 | 3.76 | 3.76 | 3.760 | |
| H2A | 1 | 2.70 | 2.70 | 2.700 | |
| H2B | 1 | 2.70 | 2.70 | 2.700 | |
| H30A | 1 | 0.91 | 0.91 | 0.910 | |
| H30B | 1 | 0.91 | 0.91 | 0.910 | |
| H30C | 1 | 0.91 | 0.91 | 0.910 | |
| H31A | 1 | 0.94 | 0.94 | 0.940 | |
| H31B | 1 | 0.94 | 0.94 | 0.940 | |
| H31C | 1 | 0.94 | 0.94 | 0.940 | |
| H32A | 1 | 4.03 | 4.03 | 4.030 | |
| H36A | 1 | 8.02 | 8.02 | 8.020 | |
| H37A | 1 | 3.46 | 3.46 | 3.460 | |
| H37B | 1 | 3.54 | 3.54 | 3.540 | |
| H38A | 1 | 2.48 | 2.48 | 2.480 | |
| H38B | 1 | 2.48 | 2.48 | 2.480 | |
| H41A | 1 | 8.16 | 8.16 | 8.160 | |
| H42A | 1 | 3.28 | 3.28 | 3.280 | |
| H42B | 1 | 3.33 | 3.33 | 3.330 | |
| H43A | 1 | 2.60 | 2.60 | 2.600 | |
| H43B | 1 | 2.60 | 2.60 | 2.600 | |
| H4A | 1 | 2.21 | 2.21 | 2.210 | |
| H4B | 1 | 2.08 | 2.08 | 2.080 | |
| H5A | 1 | 0.91 | 0.91 | 0.910 | |
| H5B | 1 | 0.91 | 0.91 | 0.910 | |
| H6A | 1 | 0.67 | 0.67 | 0.670 | |
| H6B | 1 | 0.73 | 0.73 | 0.730 | |
| H7A | 1 | 0.73 | 0.73 | 0.730 | |
| H7B | 1 | 0.83 | 0.83 | 0.830 | |
| H8A | 1 | 0.59 | 0.59 | 0.590 | |
| H8B | 1 | 0.59 | 0.59 | 0.590 | |
| H8C | 1 | 0.59 | 0.59 | 0.590 | |
| T0N | H1' | 1 | 5.930 | 5.930 | 5.930 | |
| H2' | 1 | 1.775 | 1.775 | 1.775 | |
| H2'' | 1 | 2.352 | 2.352 | 2.352 | |
| H21 | 1 | 2.982 | 2.982 | 2.982 | |
| H22 | 1 | 2.982 | 2.982 | 2.982 | |
| H23 | 1 | 2.982 | 2.982 | 2.982 | |
| H3 | 1 | 14.002 | 14.002 | 14.002 | |
| H3' | 1 | 4.809 | 4.809 | 4.809 | |
| H31 | 1 | 2.982 | 2.982 | 2.982 | |
| H32 | 1 | 2.982 | 2.982 | 2.982 | |
| H33 | 1 | 2.982 | 2.982 | 2.982 | |
| H4' | 1 | 4.196 | 4.196 | 4.196 | |
| H5' | 1 | 4.240 | 4.240 | 4.240 | |
| H5'' | 1 | 4.375 | 4.375 | 4.375 | |
| H6 | 1 | 7.088 | 7.088 | 7.088 | |
| H71 | 1 | 1.544 | 1.544 | 1.544 | |
| H72 | 1 | 1.544 | 1.544 | 1.544 | |
| H73 | 1 | 1.544 | 1.544 | 1.544 | |
| C31 | 1 | 49.566 | 49.566 | 49.566 | |
| C34 | 1 | 49.566 | 49.566 | 49.566 | |
| C4 | 1 | 168.759 | 168.759 | 168.759 | |
| C5 | 1 | 113.413 | 113.413 | 113.413 | |
| C6 | 1 | 138.374 | 138.374 | 138.374 | |
| CN | 1 | 162.296 | 162.296 | 162.296 | |
| P | 1 | -1.806 | -1.806 | -1.806 | |
| T0Q | H1' | 1 | 5.924 | 5.924 | 5.924 | |
| H11 | 1 | 3.556 | 3.556 | 3.556 | |
| H12 | 1 | 3.556 | 3.556 | 3.556 | |
| H2' | 1 | 1.879 | 1.879 | 1.879 | |
| H2'' | 1 | 2.350 | 2.350 | 2.350 | |
| H21 | 1 | 2.945 | 2.945 | 2.945 | |
| H22 | 1 | 2.945 | 2.945 | 2.945 | |
| H23 | 1 | 2.945 | 2.945 | 2.945 | |
| H3 | 1 | 14.01 | 14.01 | 14.010 | |
| H3' | 1 | 4.836 | 4.836 | 4.836 | |
| H31 | 1 | 2.945 | 2.945 | 2.945 | |
| H32 | 1 | 2.945 | 2.945 | 2.945 | |
| H33 | 1 | 2.945 | 2.945 | 2.945 | |
| H4' | 1 | 4.173 | 4.173 | 4.173 | |
| H41 | 1 | 3.556 | 3.556 | 3.556 | |
| H42 | 1 | 3.556 | 3.556 | 3.556 | |
| H5' | 1 | 4.235 | 4.235 | 4.235 | |
| H5'' | 1 | 4.354 | 4.354 | 4.354 | |
| H6 | 1 | 7.170 | 7.170 | 7.170 | |
| H71 | 2 | 1.581 | 1.588 | 1.585 | 0.005 |
| H72 | 2 | 1.581 | 1.588 | 1.585 | 0.005 |
| H73 | 2 | 1.581 | 1.588 | 1.585 | 0.005 |
| C31 | 1 | 49.558 | 49.558 | 49.558 | |
| C32 | 1 | 35.638 | 35.638 | 35.638 | |
| C33 | 1 | 35.638 | 35.638 | 35.638 | |
| C34 | 1 | 49.558 | 49.558 | 49.558 | |
| C4 | 1 | 168.871 | 168.871 | 168.871 | |
| C5 | 1 | 113.640 | 113.640 | 113.640 | |
| C6 | 1 | 138.431 | 138.431 | 138.431 | |
| CN | 1 | 162.527 | 162.527 | 162.527 | |
| P | 1 | -1.217 | -1.217 | -1.217 | |
| T23 | HA | 1 | 3.647 | 3.647 | 3.647 | |
| HB1 | 1 | 2.106 | 2.106 | 2.106 | |
| HB2 | 1 | 1.734 | 1.734 | 1.734 | |
| HD1 | 1 | 1.695 | 1.695 | 1.695 | |
| HE1 | 1 | 3.418 | 3.418 | 3.418 | |
| HE2 | 1 | 2.936 | 2.936 | 2.936 | |
| HG1 | 1 | 1.869 | 1.869 | 1.869 | |
| HG2 | 1 | 1.503 | 1.503 | 1.503 | |
| HZ1 | 1 | 2.620 | 2.620 | 2.620 | |
| HZ2 | 1 | 2.620 | 2.620 | 2.620 | |
| HZ3 | 1 | 2.620 | 2.620 | 2.620 | |
| T39 | H1' | 4 | 5.871 | 5.940 | 5.906 | 0.040 |
| H2' | 2 | 4.225 | 4.252 | 4.239 | 0.019 |
| H3 | 4 | 13.484 | 13.900 | 13.692 | 0.240 |
| H3' | 4 | 4.400 | 4.505 | 4.453 | 0.061 |
| H6 | 4 | 7.310 | 7.849 | 7.580 | 0.311 |
| H7 | 2 | 4.225 | 4.252 | 4.239 | 0.019 |
| H7* | 4 | 1.078 | 1.476 | 1.277 | 0.230 |
| HCA* | 2 | 4.188 | 4.188 | 4.188 | 0.000 |
| T3P | H1' | 1 | 6.342 | 6.342 | 6.342 | |
| H2' | 1 | 3.090 | 3.090 | 3.090 | |
| H2'' | 1 | 2.094 | 2.094 | 2.094 | |
| H3 | 1 | 13.29 | 13.29 | 13.290 | |
| H3' | 1 | 5.096 | 5.096 | 5.096 | |
| H4' | 1 | 4.821 | 4.821 | 4.821 | |
| H5' | 1 | 4.100 | 4.100 | 4.100 | |
| H5'' | 1 | 3.945 | 3.945 | 3.945 | |
| H51 | 1 | 1.295 | 1.295 | 1.295 | |
| H52 | 1 | 1.295 | 1.295 | 1.295 | |
| H53 | 1 | 1.295 | 1.295 | 1.295 | |
| H6 | 1 | 7.403 | 7.403 | 7.403 | |
| P | 1 | -1.92 | -1.92 | -1.920 | |
| T52 | H1 | 1 | 3.714 | 3.714 | 3.714 | |
| H11 | 1 | 7.818 | 7.818 | 7.818 | |
| H12 | 1 | 3.004 | 3.004 | 3.004 | |
| H13 | 1 | 3.004 | 3.004 | 3.004 | |
| H14 | 1 | 3.004 | 3.004 | 3.004 | |
| H15 | 1 | 3.316 | 3.316 | 3.316 | |
| H16 | 1 | 3.316 | 3.316 | 3.316 | |
| H17 | 1 | 3.316 | 3.316 | 3.316 | |
| H18 | 1 | 7.011 | 7.011 | 7.011 | |
| H19 | 1 | 6.463 | 6.463 | 6.463 | |
| H2 | 1 | 3.714 | 3.714 | 3.714 | |
| H20 | 1 | 5.851 | 5.851 | 5.851 | |
| H21 | 1 | 3.399 | 3.399 | 3.399 | |
| H22 | 1 | 3.760 | 3.760 | 3.760 | |
| H23 | 1 | 1.533 | 1.533 | 1.533 | |
| H24 | 1 | 1.607 | 1.607 | 1.607 | |
| H25 | 1 | 0.817 | 0.817 | 0.817 | |
| H26 | 1 | 0.817 | 0.817 | 0.817 | |
| H27 | 1 | 0.817 | 0.817 | 0.817 | |
| H29 | 1 | 4.036 | 4.036 | 4.036 | |
| H3 | 1 | 3.714 | 3.714 | 3.714 | |
| H30 | 1 | 4.105 | 4.105 | 4.105 | |
| H31 | 1 | 1.833 | 1.833 | 1.833 | |
| H32 | 1 | 1.939 | 1.939 | 1.939 | |
| H33 | 1 | 3.073 | 3.073 | 3.073 | |
| H34 | 1 | 3.120 | 3.120 | 3.120 | |
| H4 | 1 | 7.600 | 7.600 | 7.600 | |
| H5 | 1 | 3.831 | 3.831 | 3.831 | |
| H6 | 1 | 3.831 | 3.831 | 3.831 | |
| H7 | 1 | 3.831 | 3.831 | 3.831 | |
| H8 | 1 | 6.903 | 6.903 | 6.903 | |
| H9 | 1 | 7.338 | 7.338 | 7.338 | |
| TA3 | H1' | 1 | 5.31 | 5.31 | 5.310 | |
| H2' | 1 | 2.08 | 2.08 | 2.080 | |
| H2'' | 1 | 2.18 | 2.18 | 2.180 | |
| H3' | 1 | 4.75 | 4.75 | 4.750 | |
| H4' | 1 | 3.99 | 3.99 | 3.990 | |
| H6 | 1 | 4.75 | 4.75 | 4.750 | |
| H71 | 1 | 1.78 | 1.78 | 1.780 | |
| H72 | 1 | 1.78 | 1.78 | 1.780 | |
| H73 | 1 | 1.78 | 1.78 | 1.780 | |
| TAF | H1' | 2 | 6.004 | 6.290 | 6.147 | 0.202 |
| H2' | 1 | 5.428 | 5.428 | 5.428 | |
| H2'' | 1 | 5.620 | 5.620 | 5.620 | |
| H3 | 2 | 11.390 | 14.128 | 12.759 | 1.936 |
| H3' | 2 | 4.691 | 4.970 | 4.831 | 0.197 |
| H4' | 2 | 4.270 | 4.342 | 4.306 | 0.051 |
| H5' | 1 | 4.085 | 4.085 | 4.085 | |
| H5'' | 1 | 4.262 | 4.262 | 4.262 | |
| H6 | 2 | 6.902 | 8.020 | 7.461 | 0.791 |
| H71 | 2 | 1.292 | 2.030 | 1.661 | 0.522 |
| H72 | 2 | 1.292 | 2.030 | 1.661 | 0.522 |
| H73 | 2 | 1.292 | 2.030 | 1.661 | 0.522 |
| TAL | H1' | 1 | 5.76 | 5.76 | 5.760 | |
| H1A | 1 | 4.75 | 4.75 | 4.750 | |
| H1B | 1 | 5.12 | 5.12 | 5.120 | |
| H2' | 1 | 1.94 | 1.94 | 1.940 | |
| H2'' | 1 | 2.77 | 2.77 | 2.770 | |
| H3 | 1 | 13.95 | 13.95 | 13.950 | |
| H3' | 1 | 4.79 | 4.79 | 4.790 | |
| H3A | 1 | 8.32 | 8.32 | 8.320 | |
| H4' | 1 | 4.17 | 4.17 | 4.170 | |
| H6 | 1 | 7.00 | 7.00 | 7.000 | |
| H7 | 1 | 1.63 | 1.63 | 1.630 | |
| H7A | 1 | 4.68 | 4.68 | 4.680 | |
| H7B | 1 | 5.00 | 5.00 | 5.000 | |
| C1' | 1 | 86.1 | 86.1 | 86.100 | |
| C1A | 1 | 63.4 | 63.4 | 63.400 | |
| C3' | 1 | 74.8 | 74.8 | 74.800 | |
| C3A | 1 | 124.4 | 124.4 | 124.400 | |
| C6 | 1 | 134.9 | 134.9 | 134.900 | |
| C7A | 1 | 51.8 | 51.8 | 51.800 | |
| TBG | H | 5 | 7.1665 | 8.119 | 7.731 | 0.357 |
| HA | 5 | 4.069 | 5.150 | 4.370 | 0.441 |
| HG11 | 4 | 0.711 | 0.983 | 0.836 | 0.112 |
| HG12 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG13 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG21 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG22 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG23 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG31 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG32 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| HG33 | 4 | 0.711 | 0.9832 | 0.836 | 0.112 |
| TCJ | H1' | 13 | 5.845 | 6.250 | 6.024 | 0.116 |
| H2' | 13 | 2.401 | 3.184 | 2.916 | 0.285 |
| H2'' | 13 | 2.768 | 3.343 | 3.173 | 0.220 |
| H4' | 12 | 4.713 | 4.920 | 4.827 | 0.071 |
| H41 | 10 | 8.665 | 9.041 | 8.872 | 0.114 |
| H42 | 11 | 6.684 | 7.046 | 6.796 | 0.109 |
| H6 | 13 | 7.197 | 8.124 | 7.513 | 0.313 |
| H6' | 8 | 1.834 | 2.017 | 1.916 | 0.066 |
| H7' | 13 | 1.702 | 2.442 | 2.007 | 0.192 |
| H7'' | 13 | 1.930 | 2.797 | 2.552 | 0.277 |
| H71 | 12 | 1.506 | 2.188 | 1.724 | 0.219 |
| H72 | 12 | 1.506 | 2.188 | 1.724 | 0.219 |
| H73 | 12 | 1.506 | 2.188 | 1.724 | 0.219 |
| H8' | 8 | 1.156 | 1.340 | 1.247 | 0.075 |
| H8'' | 8 | 1.697 | 1.847 | 1.780 | 0.048 |
| C1' | 6 | 90.798 | 91.999 | 91.366 | 0.555 |
| C2' | 2 | 49.880 | 49.954 | 49.917 | 0.052 |
| C4' | 7 | 91.883 | 93.624 | 92.855 | 0.697 |
| C6 | 4 | 137.867 | 140.731 | 138.597 | 1.423 |
| C6' | 6 | 24.818 | 25.644 | 25.257 | 0.340 |
| C7' | 5 | 40.465 | 42.392 | 41.461 | 0.857 |
| C8' | 5 | 16.994 | 18.420 | 17.380 | 0.586 |
| TCY | H1' | 6 | 6.472 | 6.603 | 6.552 | 0.045 |
| H2 | 6 | 6.286 | 7.563 | 7.234 | 0.470 |
| H2' | 6 | 3.269 | 3.425 | 3.342 | 0.070 |
| H2'A | 6 | 3.460 | 3.568 | 3.488 | 0.042 |
| H4' | 1 | 4.711 | 4.711 | 4.711 | |
| H6' | 3 | 1.860 | 1.991 | 1.921 | 0.066 |
| H7' | 6 | 1.587 | 1.771 | 1.683 | 0.077 |
| H7'A | 6 | 2.560 | 2.744 | 2.665 | 0.084 |
| H8 | 6 | 7.874 | 8.323 | 8.120 | 0.151 |
| H8' | 3 | 1.245 | 1.309 | 1.275 | 0.032 |
| H8'A | 3 | 1.844 | 1.867 | 1.858 | 0.012 |
| HN6 | 3 | 8.194 | 8.489 | 8.387 | 0.167 |
| HN6A | 3 | 6.385 | 6.620 | 6.496 | 0.118 |
| C1' | 2 | 90.987 | 91.137 | 91.062 | 0.106 |
| C2 | 1 | 153.082 | 153.082 | 153.082 | |
| C4' | 1 | 92.624 | 92.624 | 92.624 | |
| C6' | 1 | 25.641 | 25.641 | 25.641 | |
| C7' | 1 | 42.332 | 42.332 | 42.332 | |
| C8 | 1 | 139.771 | 139.771 | 139.771 | |
| C8' | 1 | 17.295 | 17.295 | 17.295 | |
| TEE | HA | 2 | 6.964 | 7.227 | 7.096 | 0.186 |
| HB2 | 2 | 5.452 | 5.725 | 5.589 | 0.193 |
| HN1 | 2 | 8.570 | 10.699 | 9.635 | 1.505 |
| CA | 2 | 132.158 | 135.335 | 133.747 | 2.246 |
| CB | 2 | 98.815 | 157.063 | 127.939 | 41.188 |
| N | 1 | 134.224 | 134.224 | 134.224 | |
| THM | H1' | 7 | 5.623 | 6.47 | 5.877 | 0.285 |
| H2' | 3 | 1.601 | 2.251 | 1.935 | 0.325 |
| H2'' | 3 | 1.987 | 2.470 | 2.199 | 0.247 |
| H2'1 | 4 | 1.64 | 2.35 | 2.012 | 0.291 |
| H2'2 | 4 | 2.06 | 2.53 | 2.255 | 0.197 |
| H3' | 6 | 4.326 | 4.739 | 4.453 | 0.145 |
| H4' | 1 | 3.81 | 3.81 | 3.810 | |
| H5'1 | 1 | 3.48 | 3.48 | 3.480 | |
| H5'2 | 1 | 3.48 | 3.48 | 3.480 | |
| H6 | 7 | 7.23 | 7.84 | 7.415 | 0.198 |
| H71 | 5 | 1.431 | 1.737 | 1.592 | 0.112 |
| H72 | 5 | 1.431 | 1.737 | 1.592 | 0.112 |
| H73 | 5 | 1.431 | 1.737 | 1.592 | 0.112 |
| HM51 | 2 | 1.64 | 1.93 | 1.785 | 0.205 |
| HM52 | 2 | 1.64 | 1.93 | 1.785 | 0.205 |
| HM53 | 2 | 1.64 | 1.93 | 1.785 | 0.205 |
| HN3 | 1 | 11.40 | 11.40 | 11.400 | |
| C6 | 5 | 139.328 | 139.539 | 139.431 | 0.099 |
| THY | H1' | 1 | 6.152 | 6.152 | 6.152 | |
| H2' | 2 | 2.115 | 2.226 | 2.171 | 0.078 |
| H2'' | 2 | 2.468 | 2.528 | 2.498 | 0.042 |
| H3 | 2 | 13.445 | 13.883 | 13.664 | 0.310 |
| H3' | 1 | 4.888 | 4.888 | 4.888 | |
| H6 | 2 | 7.248 | 7.542 | 7.395 | 0.208 |
| H71 | 2 | 1.248 | 1.755 | 1.502 | 0.359 |
| H72 | 2 | 1.248 | 1.755 | 1.502 | 0.359 |
| H73 | 2 | 1.248 | 1.755 | 1.502 | 0.359 |
| TME | H11 | 1 | 1.16 | 1.16 | 1.160 | |
| H12 | 1 | 1.16 | 1.16 | 1.160 | |
| H13 | 1 | 1.16 | 1.16 | 1.160 | |
| H21 | 1 | 2.53 | 2.53 | 2.530 | |
| H22 | 1 | 2.68 | 2.68 | 2.680 | |
| H31 | 1 | 1.53 | 1.53 | 1.530 | |
| H32 | 1 | 1.53 | 1.53 | 1.530 | |
| H33 | 1 | 1.83 | 1.83 | 1.830 | |
| TMQ | H | 1 | 15.47 | 15.47 | 15.470 | |
| H2' | 1 | 5.19 | 5.19 | 5.190 | |
| H3' | 1 | 3.37 | 3.37 | 3.370 | |
| H4' | 1 | 3.78 | 3.78 | 3.780 | |
| H5 | 1 | 2.65 | 2.65 | 2.650 | |
| H5' | 1 | 3.96 | 3.96 | 3.960 | |
| H6' | 1 | 6.37 | 6.37 | 6.370 | |
| H7 | 1 | 7.38 | 7.38 | 7.380 | |
| H8 | 1 | 7.06 | 7.06 | 7.060 | |
| H91 | 1 | 4.11 | 4.11 | 4.110 | |
| H92 | 1 | 4.48 | 4.48 | 4.480 | |
| HN10 | 1 | 5.99 | 5.99 | 5.990 | |
| HN21 | 1 | 9.53 | 9.53 | 9.530 | |
| HN22 | 1 | 5.76 | 5.76 | 5.760 | |
| HN41 | 1 | 9.52 | 9.52 | 9.520 | |
| HN42 | 1 | 7.88 | 7.88 | 7.880 | |
| TOP | H1 | 1 | 6.253 | 6.253 | 6.253 | |
| H11 | 1 | 6.545 | 6.545 | 6.545 | |
| H2 | 1 | 14.250 | 14.250 | 14.250 | |
| H21 | 1 | 4.972 | 4.972 | 4.972 | |
| 1H14 | 1 | 3.680 | 3.680 | 3.680 | |
| 1H20 | 1 | 3.533 | 3.533 | 3.533 | |
| 1H9 | 1 | 3.055 | 3.055 | 3.055 | |
| 1HN4 | 1 | 10.490 | 10.490 | 10.490 | |
| 1HN7 | 1 | 9.160 | 9.160 | 9.160 | |
| 2H14 | 1 | 3.680 | 3.680 | 3.680 | |
| 2H20 | 1 | 3.533 | 3.533 | 3.533 | |
| 2H9 | 1 | 3.463 | 3.463 | 3.463 | |
| 2HN4 | 1 | 5.750 | 5.750 | 5.750 | |
| 2HN7 | 1 | 7.100 | 7.100 | 7.100 | |
| 3H14 | 1 | 3.680 | 3.680 | 3.680 | |
| 3H20 | 1 | 3.533 | 3.533 | 3.533 | |
| AH1* | 1 | 7.15 | 7.15 | 7.150 | |
| AH2 | 1 | 7.99 | 7.99 | 7.990 | |
| AH2* | 1 | 4.064 | 4.064 | 4.064 | |
| AH3* | 1 | 4.143 | 4.143 | 4.143 | |
| AH4* | 1 | 4.577 | 4.577 | 4.577 | |
| AH51 | 1 | 4.405 | 4.405 | 4.405 | |
| AH52 | 1 | 4.65 | 4.65 | 4.650 | |
| AH61 | 1 | 9.403 | 9.403 | 9.403 | |
| AH8 | 1 | 8.302 | 8.302 | 8.302 | |
| NH1* | 1 | 4.719 | 4.719 | 4.719 | |
| NH2 | 1 | 7.514 | 7.514 | 7.514 | |
| NH3* | 1 | 3.896 | 3.896 | 3.896 | |
| NH4* | 1 | 4.082 | 4.082 | 4.082 | |
| NH5 | 1 | 5.67 | 5.67 | 5.670 | |
| NH51 | 1 | 4.075 | 4.075 | 4.075 | |
| NH52 | 1 | 3.132 | 3.132 | 3.132 | |
| NH6 | 1 | 6.468 | 6.468 | 6.468 | |
| NH71 | 1 | 7.198 | 7.198 | 7.198 | |
| NH72 | 1 | 8.52 | 8.52 | 8.520 | |
| TOY | H11 | 1 | 5.704 | 5.704 | 5.704 | |
| H12 | 1 | 3.301 | 3.301 | 3.301 | |
| H13 | 1 | 4.888 | 4.888 | 4.888 | |
| H21 | 1 | 3.498 | 3.498 | 3.498 | |
| H221 | 1 | 2.542 | 2.542 | 2.542 | |
| H222 | 1 | 1.5 | 1.5 | 1.500 | |
| H23 | 1 | 3.945 | 3.945 | 3.945 | |
| H23O | 1 | 9.697 | 9.697 | 9.697 | |
| H311 | 1 | 2.205 | 2.205 | 2.205 | |
| H312 | 1 | 1.671 | 1.671 | 1.671 | |
| H32 | 1 | 3.236 | 3.236 | 3.236 | |
| H33 | 1 | 3.12 | 3.12 | 3.120 | |
| H41 | 1 | 3.669 | 3.669 | 3.669 | |
| H41O | 1 | 5.301 | 5.301 | 5.301 | |
| H42 | 1 | 3.693 | 3.693 | 3.693 | |
| H43 | 1 | 3.214 | 3.214 | 3.214 | |
| H51 | 1 | 3.42 | 3.42 | 3.420 | |
| H52 | 1 | 4.269 | 4.269 | 4.269 | |
| H52O | 1 | 6.304 | 6.304 | 6.304 | |
| H53 | 1 | 4.175 | 4.175 | 4.175 | |
| H611 | 1 | 3.211 | 3.211 | 3.211 | |
| H612 | 1 | 3.084 | 3.084 | 3.084 | |
| H62 | 1 | 3.518 | 3.518 | 3.518 | |
| H631 | 1 | 3.937 | 3.937 | 3.937 | |
| H632 | 1 | 3.489 | 3.489 | 3.489 | |
| H63O | 1 | 5.789 | 5.789 | 5.789 | |
| HN11 | 1 | 8.038 | 8.038 | 8.038 | |
| HN31 | 1 | 8.127 | 8.127 | 8.127 | |
| C12 | 1 | 52.919 | 52.919 | 52.919 | |
| C21 | 1 | 50.072 | 50.072 | 50.072 | |
| C22 | 1 | 30.687 | 30.687 | 30.687 | |
| C23 | 1 | 69.537 | 69.537 | 69.537 | |
| C31 | 1 | 32.439 | 32.439 | 32.439 | |
| C32 | 1 | 51.144 | 51.144 | 51.144 | |
| C33 | 1 | 56.906 | 56.906 | 56.906 | |
| C41 | 1 | 65.549 | 65.549 | 65.549 | |
| C42 | 1 | 78.25 | 78.25 | 78.250 | |
| C43 | 1 | 69.628 | 69.628 | 69.628 | |
| C51 | 1 | 72.169 | 72.169 | 72.169 | |
| C52 | 1 | 75.606 | 75.606 | 75.606 | |
| C53 | 1 | 75.839 | 75.839 | 75.839 | |
| C61 | 1 | 41.333 | 41.333 | 41.333 | |
| C62 | 1 | 88.48 | 88.48 | 88.480 | |
| C63 | 1 | 63.691 | 63.691 | 63.691 | |
| TPI | H12 | 5 | 3.45 | 4.51 | 4.208 | 0.438 |
| H13 | 5 | 3.45 | 4.51 | 4.208 | 0.438 |
| H5 | 5 | 7.41 | 7.49 | 7.468 | 0.033 |
| H6 | 5 | 7.01 | 7.08 | 7.060 | 0.029 |
| H7 | 5 | 7.09 | 7.18 | 7.150 | 0.035 |
| H8 | 5 | 7.31 | 7.38 | 7.356 | 0.029 |
| H9 | 5 | 10.31 | 10.68 | 10.560 | 0.149 |
| HA | 5 | 3.87 | 4.32 | 4.196 | 0.189 |
| HB1 | 5 | 3.17 | 3.50 | 3.396 | 0.134 |
| HB2 | 5 | 2.88 | 3.12 | 3.042 | 0.093 |
| C1 | 5 | 42.35 | 42.87 | 42.658 | 0.195 |
| C5 | 5 | 118.97 | 119.39 | 119.246 | 0.166 |
| C6 | 5 | 120.62 | 121.32 | 121.050 | 0.264 |
| C7 | 5 | 123.88 | 124.19 | 124.012 | 0.138 |
| C8 | 5 | 112.61 | 113.07 | 112.924 | 0.186 |
| CA | 5 | 55.96 | 56.44 | 56.202 | 0.187 |
| CB | 5 | 23.30 | 24.61 | 23.760 | 0.504 |
| TPL | H | 1 | 7.57 | 7.57 | 7.570 | |
| H2 | 1 | 3.69 | 3.69 | 3.690 | |
| HA | 1 | 4.24 | 4.24 | 4.240 | |
| HB1 | 1 | 2.94 | 2.94 | 2.940 | |
| HB2 | 1 | 2.83 | 2.83 | 2.830 | |
| HD1 | 1 | 7.26 | 7.26 | 7.260 | |
| HE1 | 1 | 10.47 | 10.47 | 10.470 | |
| HE3 | 1 | 7.44 | 7.44 | 7.440 | |
| HH2 | 1 | 7.04 | 7.04 | 7.040 | |
| HZ2 | 1 | 7.43 | 7.43 | 7.430 | |
| HZ3 | 1 | 6.93 | 6.93 | 6.930 | |
| CA | 1 | 56.2 | 56.2 | 56.200 | |
| CB1 | 1 | 29.5 | 29.5 | 29.500 | |
| CD1 | 1 | 126.0 | 126.0 | 126.000 | |
| CD2 | 1 | 130.5 | 130.5 | 130.500 | |
| CE2 | 1 | 139.1 | 139.1 | 139.100 | |
| CE3 | 1 | 120.5 | 120.5 | 120.500 | |
| CG | 1 | 113.7 | 113.7 | 113.700 | |
| CH2 | 1 | 123.7 | 123.7 | 123.700 | |
| CZ2 | 1 | 114.4 | 114.4 | 114.400 | |
| CZ3 | 1 | 121.1 | 121.1 | 121.100 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| TPO | H | 48 | 7.855 | 10.444 | 8.953 | 0.539 |
| HA | 15 | 3.847 | 5.028 | 4.355 | 0.291 |
| HB | 15 | 3.906 | 4.49 | 4.276 | 0.171 |
| HG2 | 2 | 1.157 | 1.352 | 1.255 | 0.138 |
| HG21 | 14 | 0.812 | 1.66 | 1.314 | 0.182 |
| HG22 | 10 | 0.812 | 1.66 | 1.316 | 0.213 |
| HG23 | 10 | 0.812 | 1.66 | 1.316 | 0.213 |
| C | 20 | 172.061 | 176.407 | 173.729 | 1.209 |
| CA | 36 | 59.381 | 69.204 | 61.765 | 2.003 |
| CB | 36 | 69.28 | 81.929 | 72.679 | 2.191 |
| CG2 | 9 | 20.307 | 26.461 | 21.828 | 1.885 |
| N | 42 | 103.219 | 132.719 | 120.677 | 4.510 |
| TRM | H | 1 | 8.41 | 8.41 | 8.410 | |
| HA | 1 | 4.402 | 4.402 | 4.402 | |
| HB2 | 1 | 3.097 | 3.097 | 3.097 | |
| HB3 | 1 | 3.101 | 3.101 | 3.101 | |
| HD1 | 1 | 7.04 | 7.04 | 7.040 | |
| HE3 | 1 | 7.285 | 7.285 | 7.285 | |
| HH2 | 1 | 6.92 | 6.92 | 6.920 | |
| HM1 | 1 | 7.841 | 7.841 | 7.841 | |
| HM2 | 1 | 7.841 | 7.841 | 7.841 | |
| HM3 | 1 | 7.841 | 7.841 | 7.841 | |
| HZ2 | 1 | 7.266 | 7.266 | 7.266 | |
| HZ3 | 1 | 6.864 | 6.864 | 6.864 | |
| TRR | H1 | 1 | 14.850 | 14.850 | 14.850 | |
| H12 | 1 | 5.886 | 5.886 | 5.886 | |
| H16 | 1 | 5.886 | 5.886 | 5.886 | |
| H171 | 1 | 3.899 | 3.899 | 3.899 | |
| H172 | 1 | 3.899 | 3.899 | 3.899 | |
| H173 | 1 | 3.899 | 3.899 | 3.899 | |
| H181 | 1 | 3.849 | 3.849 | 3.849 | |
| H182 | 1 | 3.849 | 3.849 | 3.849 | |
| H183 | 1 | 3.849 | 3.849 | 3.849 | |
| H191 | 1 | 3.448 | 3.448 | 3.448 | |
| H192 | 1 | 3.448 | 3.448 | 3.448 | |
| H193 | 1 | 3.448 | 3.448 | 3.448 | |
| H21 | 1 | 10.460 | 10.460 | 10.460 | |
| H22 | 1 | 5.900 | 5.900 | 5.900 | |
| H41 | 1 | 9.180 | 9.180 | 9.180 | |
| H42 | 1 | 7.180 | 7.180 | 7.180 | |
| H6 | 1 | 6.520 | 6.520 | 6.520 | |
| H71 | 1 | 3.220 | 3.220 | 3.220 | |
| H72 | 1 | 3.740 | 3.740 | 3.740 | |
| TS9 | H | 4 | 7.63 | 8.08 | 7.863 | 0.251 |
| HA | 4 | 5.60 | 5.89 | 5.765 | 0.121 |
| HD11 | 4 | 1.28 | 1.38 | 1.335 | 0.041 |
| HD12 | 4 | 1.28 | 1.38 | 1.335 | 0.041 |
| HD13 | 4 | 1.28 | 1.38 | 1.335 | 0.041 |
| HG1 | 4 | 3.83 | 3.90 | 3.860 | 0.029 |
| HG21 | 4 | 1.17 | 1.24 | 1.210 | 0.029 |
| HG22 | 4 | 1.17 | 1.24 | 1.210 | 0.029 |
| HG23 | 4 | 1.17 | 1.24 | 1.210 | 0.029 |
| C | 4 | 168.7 | 169.7 | 169.100 | 0.455 |
| CA | 4 | 56.0 | 57.6 | 56.475 | 0.754 |
| CB | 4 | 79.2 | 80.3 | 80.025 | 0.550 |
| CD1 | 4 | 18.9 | 19.3 | 19.050 | 0.191 |
| CG1 | 4 | 70.4 | 72.0 | 70.850 | 0.772 |
| CG2 | 4 | 20.4 | 22.8 | 21.100 | 1.149 |
| N | 4 | 116.9 | 121.2 | 119.250 | 1.771 |
| TSA | H2 | 1 | 6.49 | 6.49 | 6.490 | |
| H3 | 1 | 5.69 | 5.69 | 5.690 | |
| H4 | 1 | 4.37 | 4.37 | 4.370 | |
| H5 | 1 | 4.30 | 4.30 | 4.300 | |
| H61 | 1 | 1.74 | 1.74 | 1.740 | |
| H62 | 1 | 1.93 | 1.93 | 1.930 | |
| H8 | 1 | 4.00 | 4.00 | 4.000 | |
| H91 | 1 | 1.82 | 1.82 | 1.820 | |
| H92 | 1 | 2.41 | 2.41 | 2.410 | |
| HO5 | 1 | 6.33 | 6.33 | 6.330 | |
| TTD | H1' | 1 | 5.30 | 5.30 | 5.300 | |
| H2' | 1 | 2.02 | 2.02 | 2.020 | |
| H2'' | 1 | 2.02 | 2.02 | 2.020 | |
| H3R | 1 | 4.93 | 4.93 | 4.930 | |
| H4R | 1 | 3.91 | 3.91 | 3.910 | |
| H6 | 1 | 4.11 | 4.11 | 4.110 | |
| H71 | 1 | 1.44 | 1.44 | 1.440 | |
| H72 | 1 | 1.44 | 1.44 | 1.440 | |
| H73 | 1 | 1.44 | 1.44 | 1.440 | |
| HT | 1 | 12.93 | 12.93 | 12.930 | |
| P | 1 | -2.54 | -2.54 | -2.540 | |
| TUT | HA | 1 | 4.149 | 4.149 | 4.149 | |
| HB1 | 1 | 2.930 | 2.930 | 2.930 | |
| HB2 | 1 | 2.687 | 2.687 | 2.687 | |
| HE1 | 1 | 7.099 | 7.099 | 7.099 | |
| HE2 | 1 | 6.720 | 6.720 | 6.720 | |
| HI1 | 1 | 2.375 | 2.375 | 2.375 | |
| HM1 | 1 | 1.082 | 1.082 | 1.082 | |
| HQ1 | 1 | 1.588 | 1.588 | 1.588 | |
| HQ2 | 1 | 1.932 | 1.932 | 1.932 | |
| TUV | HA | 1 | 4.343 | 4.343 | 4.343 | |
| HB | 1 | 1.853 | 1.853 | 1.853 | |
| HB2 | 1 | 8.069 | 8.069 | 8.069 | |
| HD11 | 1 | 5.337 | 5.337 | 5.337 | |
| HD12 | 1 | 6.130 | 6.130 | 6.130 | |
| HD21 | 1 | 2.686 | 2.686 | 2.686 | |
| HD22 | 1 | 2.603 | 2.603 | 2.603 | |
| HE2 | 1 | 5.823 | 5.823 | 5.823 | |
| HG11 | 1 | 0.709 | 0.709 | 0.709 | |
| HG12 | 1 | 0.709 | 0.709 | 0.709 | |
| HG13 | 1 | 0.709 | 0.709 | 0.709 | |
| HG21 | 1 | 1.027 | 1.027 | 1.027 | |
| HG22 | 1 | 1.027 | 1.027 | 1.027 | |
| HG23 | 1 | 1.027 | 1.027 | 1.027 | |
| HK11 | 1 | 2.089 | 2.089 | 2.089 | |
| HK12 | 1 | 2.006 | 2.006 | 2.006 | |
| HL1 | 1 | 1.732 | 1.732 | 1.732 | |
| HL21 | 1 | 2.168 | 2.168 | 2.168 | |
| HL22 | 1 | 2.168 | 2.168 | 2.168 | |
| HL23 | 1 | 2.168 | 2.168 | 2.168 | |
| HM1 | 1 | 0.682 | 0.682 | 0.682 | |
| HM2 | 1 | 0.682 | 0.682 | 0.682 | |
| HM3 | 1 | 0.682 | 0.682 | 0.682 | |
| HN1 | 1 | 0.715 | 0.715 | 0.715 | |
| HN2 | 1 | 0.715 | 0.715 | 0.715 | |
| HN3 | 1 | 0.715 | 0.715 | 0.715 | |
| TUX | H1G1 | 1 | 4.07 | 4.07 | 4.070 | |
| H2A2 | 1 | 2.19 | 2.19 | 2.190 | |
| H2A3 | 1 | 2.19 | 2.19 | 2.190 | |
| H2G | 1 | 2.16 | 2.16 | 2.160 | |
| H2G2 | 1 | 3.30 | 3.30 | 3.300 | |
| H3A2 | 1 | 1.43 | 1.43 | 1.430 | |
| H3A3 | 1 | 1.43 | 1.43 | 1.430 | |
| H3G | 1 | 4.84 | 4.84 | 4.840 | |
| H42 | 1 | 1.30 | 1.30 | 1.300 | |
| H4A3 | 1 | 1.30 | 1.30 | 1.300 | |
| H4G | 1 | 3.25 | 3.25 | 3.250 | |
| H5A2 | 1 | 1.18 | 1.18 | 1.180 | |
| H5A3 | 1 | 1.18 | 1.18 | 1.180 | |
| H5G | 1 | 3.40 | 3.40 | 3.400 | |
| H6A2 | 1 | 1.10 | 1.10 | 1.100 | |
| H6A3 | 1 | 1.10 | 1.10 | 1.100 | |
| H6G1 | 1 | 4.09 | 4.09 | 4.090 | |
| H6G2 | 1 | 3.44 | 3.44 | 3.440 | |
| H7A2 | 1 | 1.10 | 1.10 | 1.100 | |
| H7A3 | 1 | 1.10 | 1.10 | 1.100 | |
| H8A2 | 1 | 1.10 | 1.10 | 1.100 | |
| H8A3 | 1 | 1.10 | 1.10 | 1.100 | |
| H9A2 | 1 | 1.10 | 1.10 | 1.100 | |
| H9A3 | 1 | 1.10 | 1.10 | 1.100 | |
| HAA2 | 1 | 1.10 | 1.10 | 1.100 | |
| HAA3 | 1 | 1.10 | 1.10 | 1.100 | |
| HBA2 | 1 | 1.10 | 1.10 | 1.100 | |
| HBA3 | 1 | 1.10 | 1.10 | 1.100 | |
| HCA2 | 1 | 0.88 | 0.88 | 0.880 | |
| HCA3 | 1 | 0.88 | 0.88 | 0.880 | |
| HDA2 | 1 | 1.10 | 1.10 | 1.100 | |
| HDA3 | 1 | 1.10 | 1.10 | 1.100 | |
| HEA1 | 1 | 0.64 | 0.64 | 0.640 | |
| HEA2 | 1 | 0.64 | 0.64 | 0.640 | |
| HEA3 | 1 | 0.64 | 0.64 | 0.640 | |
| HZH2 | 1 | 2.41 | 2.41 | 2.410 | |
| HZH3 | 1 | 2.76 | 2.76 | 2.760 | |
| C1G | 1 | 71.67 | 71.67 | 71.670 | |
| C2G | 1 | 41.14 | 41.14 | 41.140 | |
| C3G | 1 | 80.20 | 80.20 | 80.200 | |
| C4G | 1 | 71.48 | 71.48 | 71.480 | |
| C5G | 1 | 83.75 | 83.75 | 83.750 | |
| C6G | 1 | 64.90 | 64.90 | 64.900 | |
| TYC | H | 2 | 8 | 8.210 | 8.105 | 0.148 |
| HA | 3 | 4.511 | 4.61 | 4.564 | 0.050 |
| HB1 | 3 | 3.073 | 3.14 | 3.101 | 0.035 |
| HB2 | 3 | 2.82 | 2.92 | 2.882 | 0.054 |
| HD1 | 3 | 7.13 | 7.15 | 7.137 | 0.012 |
| HD2 | 3 | 7.130 | 7.15 | 7.137 | 0.012 |
| HE1 | 3 | 6.787 | 6.85 | 6.812 | 0.033 |
| HE2 | 3 | 6.787 | 6.85 | 6.812 | 0.033 |
| HT21 | 3 | 7.159 | 7.49 | 7.356 | 0.174 |
| HT22 | 3 | 7.42 | 8.03 | 7.656 | 0.327 |
| CA | 1 | 57.666 | 57.666 | 57.666 | |
| CB | 1 | 38.686 | 38.686 | 38.686 | |
| N | 1 | 122.839 | 122.839 | 122.839 | |
| TYS | H | 20 | 7.606 | 8.965 | 8.064 | 0.284 |
| HA | 20 | 4.426 | 4.791 | 4.610 | 0.105 |
| HB2 | 22 | 2.86 | 3.452 | 3.062 | 0.133 |
| HB3 | 22 | 2.712 | 3.247 | 3.081 | 0.153 |
| HD1 | 17 | 6.617 | 7.827 | 7.212 | 0.229 |
| HD2 | 22 | 6.617 | 7.827 | 7.214 | 0.200 |
| HE1 | 17 | 6.900 | 7.463 | 7.225 | 0.112 |
| HE2 | 22 | 6.900 | 7.463 | 7.218 | 0.100 |
| C | 8 | 176.058 | 176.081 | 176.064 | 0.011 |
| CA | 12 | 57.859 | 58.992 | 58.552 | 0.335 |
| CB | 12 | 39.311 | 39.925 | 39.589 | 0.231 |
| CD1 | 10 | 133.085 | 133.603 | 133.313 | 0.185 |
| CE1 | 10 | 124.131 | 124.799 | 124.472 | 0.227 |
| N | 13 | 118.204 | 123.118 | 120.068 | 1.591 |
| TYU | H1' | 1 | 5.912 | 5.912 | 5.912 | |
| H2' | 1 | 4.291 | 4.291 | 4.291 | |
| H3' | 1 | 4.279 | 4.279 | 4.279 | |
| H4' | 1 | 4.269 | 4.269 | 4.269 | |
| H5 | 1 | 5.610 | 5.610 | 5.610 | |
| H5' | 1 | 3.634 | 3.634 | 3.634 | |
| H5'' | 1 | 3.624 | 3.624 | 3.624 | |
| H6 | 1 | 7.669 | 7.669 | 7.669 | |
| HA | 1 | 4.652 | 4.652 | 4.652 | |
| HB2 | 1 | 3.066 | 3.066 | 3.066 | |
| HB3 | 1 | 2.972 | 2.972 | 2.972 | |
| HD1 | 1 | 7.139 | 7.139 | 7.139 | |
| HD2 | 1 | 7.134 | 7.134 | 7.134 | |
| HE1 | 1 | 7.064 | 7.064 | 7.064 | |
| HE2 | 1 | 7.014 | 7.014 | 7.014 | |
| HN | 1 | 8.533 | 8.533 | 8.533 | |
| HO2' | 1 | 6.680 | 6.680 | 6.680 | |
| TYZ | H | 1 | 10.150 | 10.150 | 10.150 | |
| H2 | 1 | 7.600 | 7.600 | 7.600 | |
| H4 | 1 | 7.600 | 7.600 | 7.600 | |
| H5 | 1 | 7.810 | 7.810 | 7.810 | |
| HA | 1 | 7.810 | 7.810 | 7.810 | |
| U37 | H1' | 5 | 5.442 | 5.662 | 5.536 | 0.082 |
| H2' | 5 | 4.128 | 4.499 | 4.326 | 0.140 |
| H3' | 5 | 4.257 | 4.588 | 4.444 | 0.135 |
| H4' | 5 | 4.187 | 4.551 | 4.337 | 0.147 |
| H5 | 5 | 4.993 | 5.692 | 5.428 | 0.284 |
| H5' | 5 | 4.134 | 4.605 | 4.350 | 0.177 |
| H5'' | 5 | 3.904 | 4.129 | 4.062 | 0.090 |
| H6 | 5 | 7.414 | 7.998 | 7.773 | 0.219 |
| U48 | H1' | 2 | 5.928 | 6.228 | 6.078 | 0.212 |
| H2' | 2 | 1.837 | 2.046 | 1.942 | 0.148 |
| H2'' | 2 | 1.733 | 2.202 | 1.968 | 0.332 |
| H3 | 2 | 15.103 | 15.266 | 15.185 | 0.115 |
| H3' | 2 | 4.053 | 4.358 | 4.206 | 0.216 |
| H41 | 2 | 9.161 | 9.497 | 9.329 | 0.238 |
| H42 | 2 | 7.448 | 7.519 | 7.484 | 0.050 |
| H51 | 2 | 1.462 | 1.641 | 1.552 | 0.127 |
| H52 | 2 | 1.462 | 1.641 | 1.552 | 0.127 |
| H53 | 2 | 1.462 | 1.641 | 1.552 | 0.127 |
| H6 | 2 | 7.032 | 7.347 | 7.190 | 0.223 |
| U7B | H1' | 3 | 5.655 | 5.871 | 5.799 | 0.125 |
| H3' | 3 | 4.573 | 4.590 | 4.579 | 0.010 |
| H4' | 3 | 4.309 | 4.486 | 4.427 | 0.102 |
| H41 | 3 | 7.120 | 7.198 | 7.172 | 0.045 |
| H42 | 3 | 8.047 | 8.457 | 8.320 | 0.237 |
| H5 | 3 | 5.386 | 5.424 | 5.411 | 0.022 |
| H5' | 2 | 4.208 | 4.208 | 4.208 | 0.000 |
| H6 | 3 | 7.152 | 7.156 | 7.155 | 0.002 |
| U7T | H1' | 1 | 5.631 | 5.631 | 5.631 | |
| H10 | 1 | 7.322 | 7.322 | 7.322 | |
| H11 | 1 | 6.957 | 6.957 | 6.957 | |
| H2 | 1 | 8.533 | 8.533 | 8.533 | |
| H2' | 1 | 2.256 | 2.256 | 2.256 | |
| H2'' | 1 | 2.994 | 2.994 | 2.994 | |
| H3' | 1 | 4.636 | 4.636 | 4.636 | |
| H4' | 1 | 3.928 | 3.928 | 3.928 | |
| H5' | 1 | 3.764 | 3.764 | 3.764 | |
| H5'' | 1 | 3.811 | 3.811 | 3.811 | |
| H7 | 1 | 13.470 | 13.470 | 13.470 | |
| UAR | H1' | 2 | 5.712 | 5.851 | 5.782 | 0.098 |
| H2' | 2 | 4.409 | 4.437 | 4.423 | 0.020 |
| H3 | 2 | 13.839 | 14.029 | 13.934 | 0.134 |
| H4' | 2 | 4.021 | 4.143 | 4.082 | 0.086 |
| H5 | 2 | 5.123 | 5.419 | 5.271 | 0.209 |
| H6 | 2 | 7.171 | 7.321 | 7.246 | 0.106 |
| UDP | H1' | 2 | 5.98 | 5.98 | 5.980 | 0.000 |
| H2' | 2 | 4.37 | 4.37 | 4.370 | 0.000 |
| H3' | 2 | 4.36 | 4.36 | 4.360 | 0.000 |
| H4' | 2 | 4.28 | 4.28 | 4.280 | 0.000 |
| H5 | 2 | 5.97 | 5.97 | 5.970 | 0.000 |
| H5' | 2 | 4.19 | 4.19 | 4.190 | 0.000 |
| H5'' | 2 | 4.19 | 4.19 | 4.190 | 0.000 |
| H6 | 2 | 7.96 | 7.96 | 7.960 | 0.000 |
| C1' | 2 | 91.4 | 91.4 | 91.400 | 0.000 |
| C2' | 2 | 76.2 | 76.2 | 76.200 | 0.000 |
| C3' | 2 | 72.5 | 72.5 | 72.500 | 0.000 |
| C4' | 2 | 86.0 | 86.0 | 86.000 | 0.000 |
| C5 | 2 | 105.5 | 105.5 | 105.500 | 0.000 |
| C5' | 2 | 67.8 | 67.8 | 67.800 | 0.000 |
| C6 | 2 | 144.2 | 144.2 | 144.200 | 0.000 |
| UED | H29 | 3 | 4.82 | 5.65 | 5.127 | 0.455 |
| C21 | 3 | 76.0 | 90.8 | 85.667 | 8.377 |
| UFP | H1' | 21 | 5.011 | 5.698 | 5.436 | 0.212 |
| H2' | 21 | 1.420 | 1.817 | 1.706 | 0.101 |
| H2'' | 21 | 1.855 | 2.320 | 2.110 | 0.147 |
| H3 | 8 | 11.665 | 14.314 | 13.060 | 1.179 |
| H4' | 18 | 3.637 | 3.974 | 3.814 | 0.107 |
| H6 | 21 | 6.889 | 7.617 | 7.296 | 0.204 |
| C1' | 16 | 85.074 | 86.709 | 85.839 | 0.414 |
| C4' | 16 | 83.940 | 86.310 | 85.377 | 0.732 |
| C6 | 16 | 124.027 | 128.673 | 126.885 | 1.563 |
| UFT | H1' | 12 | 5.33 | 6.427 | 5.878 | 0.277 |
| H2' | 12 | 4.6395 | 5.824 | 5.268 | 0.383 |
| H3' | 10 | 3.917 | 5.398 | 4.709 | 0.417 |
| H4' | 7 | 4.101 | 4.517 | 4.322 | 0.147 |
| H5 | 15 | 4.894 | 5.904 | 5.453 | 0.282 |
| H5' | 7 | 3.873 | 4.511 | 4.128 | 0.208 |
| H5'A | 7 | 3.86 | 4.521 | 4.186 | 0.245 |
| H6 | 15 | 6.529 | 8.897 | 7.614 | 0.563 |
| HN3 | 6 | 12.56 | 14.68 | 13.713 | 0.738 |
| C1' | 5 | 87.92 | 90.03 | 88.745 | 0.853 |
| C2' | 5 | 91.585 | 92.27 | 91.896 | 0.265 |
| C3' | 5 | 69.315 | 72.17 | 70.564 | 1.058 |
| C4' | 4 | 80.28 | 81.14 | 80.783 | 0.409 |
| C5 | 5 | 101.3 | 102.3 | 101.900 | 0.424 |
| C5' | 4 | 58.93 | 65.3 | 62.095 | 2.667 |
| C6 | 7 | 136.1 | 142.8 | 138.786 | 2.076 |
| F2' | 7 | -200.6 | -197.3 | -199.700 | 1.131 |
| ULR | H10 | 1 | 6.248 | 6.248 | 6.248 | |
| H12 | 1 | 6.351 | 6.351 | 6.351 | |
| H13 | 1 | 7.286 | 7.286 | 7.286 | |
| H14A | 1 | 1.654 | 1.654 | 1.654 | |
| H14B | 1 | 1.654 | 1.654 | 1.654 | |
| H15A | 1 | 0.974 | 0.974 | 0.974 | |
| H15B | 1 | 0.974 | 0.974 | 0.974 | |
| H15C | 1 | 0.974 | 0.974 | 0.974 | |
| H1A | 1 | 3.681 | 3.681 | 3.681 | |
| H1B | 1 | 3.681 | 3.681 | 3.681 | |
| H21 | 1 | 8.581 | 8.581 | 8.581 | |
| H24 | 1 | 8.227 | 8.227 | 8.227 | |
| H25 | 1 | 7.392 | 7.392 | 7.392 | |
| H28A | 1 | 2.247 | 2.247 | 2.247 | |
| H28B | 1 | 2.247 | 2.247 | 2.247 | |
| H28C | 1 | 2.247 | 2.247 | 2.247 | |
| H3A | 1 | 2.988 | 2.988 | 2.988 | |
| H3B | 1 | 2.988 | 2.988 | 2.988 | |
| H4A | 1 | 3.159 | 3.159 | 3.159 | |
| H4B | 1 | 3.106 | 3.106 | 3.106 | |
| H6 | 1 | 2.778 | 2.778 | 2.778 | |
| ULW | H101 | 1 | 1.484 | 1.484 | 1.484 | |
| H102 | 1 | 1.484 | 1.484 | 1.484 | |
| H103 | 1 | 1.484 | 1.484 | 1.484 | |
| H11 | 1 | 4.423 | 4.423 | 4.423 | |
| H111 | 1 | 1.840 | 1.840 | 1.840 | |
| H12 | 1 | 4.423 | 4.423 | 4.423 | |
| H121 | 1 | 4.912 | 4.912 | 4.912 | |
| H141 | 1 | 1.186 | 1.186 | 1.186 | |
| H142 | 1 | 1.186 | 1.186 | 1.186 | |
| H143 | 1 | 1.186 | 1.186 | 1.186 | |
| H151 | 1 | 0.761 | 0.761 | 0.761 | |
| H152 | 1 | 0.761 | 0.761 | 0.761 | |
| H153 | 1 | 0.761 | 0.761 | 0.761 | |
| H171 | 1 | 2.506 | 2.506 | 2.506 | |
| H172 | 1 | 2.506 | 2.506 | 2.506 | |
| H21 | 1 | 5.208 | 5.208 | 5.208 | |
| H41 | 1 | 1.604 | 1.604 | 1.604 | |
| H42 | 1 | 1.604 | 1.604 | 1.604 | |
| H43 | 1 | 1.604 | 1.604 | 1.604 | |
| H51 | 1 | 1.927 | 1.927 | 1.927 | |
| H61 | 1 | 2.018 | 2.018 | 2.018 | |
| H7 | 1 | 4.995 | 4.995 | 4.995 | |
| H91 | 1 | 1.532 | 1.532 | 1.532 | |
| UN1 | H4 | 2 | 3.870 | 4.100 | 3.985 | 0.163 |
| H4N1 | 1 | 7.612 | 7.612 | 7.612 | |
| UPV | H1' | 1 | 5.632 | 5.632 | 5.632 | |
| H2' | 1 | 4.523 | 4.523 | 4.523 | |
| H3' | 1 | 4.589 | 4.589 | 4.589 | |
| H4' | 1 | 4.26 | 4.26 | 4.260 | |
| H5 | 1 | 5.353 | 5.353 | 5.353 | |
| H5' | 1 | 3.997 | 3.997 | 3.997 | |
| H5'A | 1 | 4.465 | 4.465 | 4.465 | |
| H6 | 1 | 7.791 | 7.791 | 7.791 | |
| HA | 1 | 5.424 | 5.424 | 5.424 | |
| HAA | 1 | 5.655 | 5.655 | 5.655 | |
| HD1B | 1 | 1.206 | 1.206 | 1.206 | |
| HN3 | 1 | 13.124 | 13.124 | 13.124 | |
| UQ1 | C1 | 1 | 135.534 | 135.534 | 135.534 | |
| C10 | 1 | 20.609 | 20.609 | 20.609 | |
| C11 | 1 | 43.400 | 43.400 | 43.400 | |
| C12 | 1 | 30.300 | 30.300 | 30.300 | |
| C15 | 1 | 20.700 | 20.700 | 20.700 | |
| C16 | 1 | 43.000 | 43.000 | 43.000 | |
| C17 | 1 | 29.800 | 29.800 | 29.800 | |
| C1M | 1 | 15.859 | 15.859 | 15.859 | |
| C2 | 1 | 154.709 | 154.709 | 154.709 | |
| C20 | 1 | 20.200 | 20.200 | 20.200 | |
| C21 | 1 | 42.600 | 42.600 | 42.600 | |
| C22 | 1 | 29.300 | 29.300 | 29.300 | |
| C25 | 1 | 19.700 | 19.700 | 19.700 | |
| C26 | 1 | 42.200 | 42.200 | 42.200 | |
| C27 | 1 | 28.800 | 28.800 | 28.800 | |
| C3 | 1 | 142.410 | 142.410 | 142.410 | |
| C30 | 1 | 19.200 | 19.200 | 19.200 | |
| C31 | 1 | 41.800 | 41.800 | 41.800 | |
| C32 | 1 | 28.300 | 28.300 | 28.300 | |
| C35 | 1 | 18.700 | 18.700 | 18.700 | |
| C36 | 1 | 41.400 | 41.400 | 41.400 | |
| C37 | 1 | 27.800 | 27.800 | 27.800 | |
| C38 | 1 | 124.750 | 124.750 | 124.750 | |
| C39 | 1 | 136.254 | 136.254 | 136.254 | |
| C3M | 1 | 63.804 | 63.804 | 63.804 | |
| C4 | 1 | 142.410 | 142.410 | 142.410 | |
| C40 | 1 | 18.200 | 18.200 | 18.200 | |
| C41 | 1 | 41.517 | 41.517 | 41.517 | |
| C42 | 1 | 28.260 | 28.260 | 28.260 | |
| C43 | 1 | 126.157 | 126.157 | 126.157 | |
| C44 | 1 | 135.212 | 135.212 | 135.212 | |
| C45 | 1 | 17.920 | 17.920 | 17.920 | |
| C46 | 1 | 28.177 | 28.177 | 28.177 | |
| C4M | 1 | 63.804 | 63.804 | 63.804 | |
| C5 | 1 | 154.709 | 154.709 | 154.709 | |
| C6 | 1 | 127.427 | 127.427 | 127.427 | |
| C7 | 1 | 26.580 | 26.580 | 26.580 | |
| C8 | 1 | 123.680 | 123.680 | 123.680 | |
| C9 | 1 | 140.100 | 140.100 | 140.100 | |
| UQ8 | C1 | 1 | 135.534 | 135.534 | 135.534 | |
| C10 | 1 | 20.609 | 20.609 | 20.609 | |
| C11 | 1 | 43.400 | 43.400 | 43.400 | |
| C12 | 1 | 30.300 | 30.300 | 30.300 | |
| C15 | 1 | 20.700 | 20.700 | 20.700 | |
| C16 | 1 | 43.000 | 43.000 | 43.000 | |
| C17 | 1 | 29.800 | 29.800 | 29.800 | |
| C1M | 1 | 15.859 | 15.859 | 15.859 | |
| C2 | 1 | 154.709 | 154.709 | 154.709 | |
| C20 | 1 | 20.200 | 20.200 | 20.200 | |
| C21 | 1 | 42.600 | 42.600 | 42.600 | |
| C22 | 1 | 29.300 | 29.300 | 29.300 | |
| C25 | 1 | 19.700 | 19.700 | 19.700 | |
| C26 | 1 | 42.200 | 42.200 | 42.200 | |
| C27 | 1 | 28.800 | 28.800 | 28.800 | |
| C3 | 1 | 142.410 | 142.410 | 142.410 | |
| C30 | 1 | 19.200 | 19.200 | 19.200 | |
| C31 | 1 | 41.800 | 41.800 | 41.800 | |
| C32 | 1 | 28.300 | 28.300 | 28.300 | |
| C35 | 1 | 18.700 | 18.700 | 18.700 | |
| C36 | 1 | 41.400 | 41.400 | 41.400 | |
| C37 | 1 | 27.800 | 27.800 | 27.800 | |
| C38 | 1 | 124.750 | 124.750 | 124.750 | |
| C39 | 1 | 136.254 | 136.254 | 136.254 | |
| C3M | 1 | 63.804 | 63.804 | 63.804 | |
| C4 | 1 | 142.410 | 142.410 | 142.410 | |
| C40 | 1 | 18.200 | 18.200 | 18.200 | |
| C41 | 1 | 41.517 | 41.517 | 41.517 | |
| C42 | 1 | 28.260 | 28.260 | 28.260 | |
| C43 | 1 | 126.157 | 126.157 | 126.157 | |
| C44 | 1 | 135.212 | 135.212 | 135.212 | |
| C45 | 1 | 17.920 | 17.920 | 17.920 | |
| C46 | 1 | 28.177 | 28.177 | 28.177 | |
| C4M | 1 | 63.804 | 63.804 | 63.804 | |
| C5 | 1 | 154.709 | 154.709 | 154.709 | |
| C6 | 1 | 127.427 | 127.427 | 127.427 | |
| C7 | 1 | 26.580 | 26.580 | 26.580 | |
| C8 | 1 | 123.680 | 123.680 | 123.680 | |
| C9 | 1 | 140.100 | 140.100 | 140.100 | |
| UTB | H1' | 1 | 5.905 | 5.905 | 5.905 | |
| H12 | 1 | 8.348 | 8.348 | 8.348 | |
| H13 | 1 | 7.797 | 7.797 | 7.797 | |
| H14 | 1 | 7.670 | 7.670 | 7.670 | |
| H15 | 1 | 7.597 | 7.597 | 7.597 | |
| H16 | 1 | 7.846 | 7.846 | 7.846 | |
| H17 | 1 | 7.751 | 7.751 | 7.751 | |
| H18 | 1 | 7.566 | 7.566 | 7.566 | |
| H19 | 1 | 7.536 | 7.536 | 7.536 | |
| H2' | 1 | 2.621 | 2.621 | 2.621 | |
| H2'' | 1 | 2.091 | 2.091 | 2.091 | |
| H20 | 1 | 7.656 | 7.656 | 7.656 | |
| H3' | 1 | 4.697 | 4.697 | 4.697 | |
| H6 | 1 | 7.990 | 7.990 | 7.990 | |
| C14 | 1 | 124.020 | 124.020 | 124.020 | |
| C15 | 1 | 128.142 | 128.142 | 128.142 | |
| C18 | 1 | 124.994 | 124.994 | 124.994 | |
| C19 | 1 | 128.297 | 128.297 | 128.297 | |
| C22 | 1 | 125.098 | 125.098 | 125.098 | |
| C23 | 1 | 125.956 | 125.956 | 125.956 | |
| C25 | 1 | 125.287 | 125.287 | 125.287 | |
| C26 | 1 | 127.810 | 127.810 | 127.810 | |
| C27 | 1 | 126.663 | 126.663 | 126.663 | |
| C6 | 1 | 142.604 | 142.604 | 142.604 | |
| UVR | H | 6 | 7.263 | 8.355 | 7.839 | 0.420 |
| H1 | 7 | 4.040 | 4.238 | 4.160 | 0.089 |
| H101 | 7 | 0.475 | 0.592 | 0.536 | 0.034 |
| H102 | 7 | 0.475 | 0.592 | 0.536 | 0.034 |
| H103 | 7 | 0.475 | 0.592 | 0.536 | 0.034 |
| H2 | 7 | 0.908 | 1.093 | 1.018 | 0.083 |
| H21 | 26 | 7.172 | 7.778 | 7.468 | 0.179 |
| H22 | 26 | 7.172 | 7.778 | 7.468 | 0.179 |
| H3 | 15 | 7.348 | 7.844 | 7.625 | 0.134 |
| H31 | 30 | 0.818 | 7.745 | 5.849 | 2.616 |
| H32 | 30 | 0.744 | 7.745 | 5.822 | 2.667 |
| H4 | 18 | 7.183 | 7.605 | 7.396 | 0.119 |
| H41 | 7 | 0.554 | 1.523 | 1.120 | 0.445 |
| H42 | 7 | 0.540 | 1.533 | 0.993 | 0.479 |
| H5 | 18 | 1.228 | 7.801 | 7.094 | 1.489 |
| H6 | 17 | 7.044 | 8.362 | 7.748 | 0.393 |
| H61 | 7 | -0.250 | 1.172 | 0.518 | 0.469 |
| H62 | 7 | -0.353 | 1.067 | 0.350 | 0.555 |
| H71 | 7 | 0.591 | 0.753 | 0.676 | 0.072 |
| H72 | 7 | 0.591 | 0.753 | 0.676 | 0.072 |
| H73 | 7 | 0.591 | 0.753 | 0.676 | 0.072 |
| H8 | 7 | 1.483 | 1.598 | 1.515 | 0.039 |
| H91 | 7 | 0.717 | 0.768 | 0.746 | 0.018 |
| H92 | 7 | 0.717 | 0.768 | 0.746 | 0.018 |
| H93 | 7 | 0.717 | 0.768 | 0.746 | 0.018 |
| HA | 58 | 3.523 | 5.903 | 4.904 | 0.630 |
| HA2 | 1 | 3.775 | 3.775 | 3.775 | |
| HA3 | 1 | 3.775 | 3.775 | 3.775 | |
| HB | 44 | 2.335 | 3.699 | 3.068 | 0.365 |
| HB1 | 2 | 1.632 | 1.885 | 1.759 | 0.179 |
| HB2 | 13 | 1.3 | 2.872 | 1.653 | 0.406 |
| HB3 | 13 | 1.3 | 2.872 | 1.653 | 0.406 |
| HD | 43 | 2.981 | 5.516 | 3.878 | 0.617 |
| HD1 | 1 | 7.059 | 7.059 | 7.059 | |
| HD11 | 3 | 0.733 | 0.871 | 0.804 | 0.069 |
| HD12 | 3 | 0.733 | 0.871 | 0.804 | 0.069 |
| HD13 | 3 | 0.733 | 0.871 | 0.804 | 0.069 |
| HD2 | 5 | 0.928 | 1.681 | 1.180 | 0.307 |
| HD21 | 3 | 0.733 | 0.894 | 0.833 | 0.087 |
| HD22 | 3 | 0.733 | 0.894 | 0.833 | 0.087 |
| HD23 | 3 | 0.733 | 0.894 | 0.833 | 0.087 |
| HD3 | 5 | 0.928 | 1.681 | 1.180 | 0.307 |
| HE1 | 1 | 10.869 | 10.869 | 10.869 | |
| HE2 | 4 | 1.107 | 2.965 | 1.719 | 0.842 |
| HE3 | 5 | 1.107 | 7.574 | 2.890 | 2.718 |
| HF2 | 2 | 2.359 | 2.364 | 2.362 | 0.004 |
| HF3 | 2 | 2.359 | 2.364 | 2.362 | 0.004 |
| HG | 4 | 1.222 | 1.594 | 1.477 | 0.173 |
| HG1 | 43 | 1.247 | 2.716 | 2.095 | 0.354 |
| HG2 | 48 | 1.073 | 2.659 | 1.954 | 0.402 |
| HG3 | 5 | 1.073 | 1.527 | 1.223 | 0.178 |
| HM5 | 7 | 1.001 | 1.226 | 1.128 | 0.089 |
| HN | 8 | 3.128 | 8.661 | 6.811 | 2.223 |
| HT | 1 | 7.84 | 7.84 | 7.840 | |
| HT11 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT12 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT13 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT21 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT22 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT23 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT31 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT32 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT33 | 6 | 1.048 | 1.163 | 1.107 | 0.037 |
| HT4 | 1 | 7.582 | 7.582 | 7.582 | |
| HT5 | 1 | 7.691 | 7.691 | 7.691 | |
| HY2 | 3 | 2.368 | 2.393 | 2.384 | 0.014 |
| HY3 | 3 | 2.368 | 2.393 | 2.384 | 0.014 |
| HZ1 | 30 | 0.881 | 3.870 | 3.400 | 0.855 |
| HZ2 | 31 | 0.881 | 7.311 | 3.526 | 1.096 |
| HZ3 | 30 | 0.881 | 3.870 | 3.400 | 0.855 |
| BT | 3 | 2.125 | 2.33 | 2.256 | 0.114 |
| C | 29 | 33.238 | 174.748 | 165.111 | 25.466 |
| C1 | 25 | 134.147 | 175.292 | 140.554 | 10.282 |
| C10 | 2 | 41.077 | 42.460 | 41.769 | 0.978 |
| C101 | 2 | 100.641 | 100.660 | 100.651 | 0.013 |
| C102 | 2 | 70.810 | 70.812 | 70.811 | 0.001 |
| C103 | 2 | 57.715 | 57.719 | 57.717 | 0.003 |
| C104 | 2 | 70.855 | 70.862 | 70.859 | 0.005 |
| C105 | 2 | 75.621 | 75.736 | 75.679 | 0.081 |
| C106 | 2 | 19.425 | 20.255 | 19.840 | 0.587 |
| C11 | 2 | 72.573 | 72.806 | 72.690 | 0.165 |
| C12 | 2 | 46.837 | 47.909 | 47.373 | 0.758 |
| C13 | 2 | 100.276 | 100.551 | 100.414 | 0.194 |
| C14 | 2 | 45.252 | 46.810 | 46.031 | 1.102 |
| C15 | 2 | 69.412 | 69.581 | 69.497 | 0.120 |
| C16 | 2 | 60.444 | 60.450 | 60.447 | 0.004 |
| C17 | 2 | 67.974 | 67.994 | 67.984 | 0.014 |
| C18 | 2 | 39.968 | 40.031 | 40.000 | 0.045 |
| C19 | 2 | 83.668 | 83.701 | 83.685 | 0.023 |
| C2 | 2 | 41.061 | 45.364 | 43.213 | 3.043 |
| C21 | 21 | 125.839 | 128.188 | 127.064 | 0.683 |
| C22 | 21 | 125.839 | 129.827 | 127.683 | 1.265 |
| C3 | 9 | 71.011 | 126.891 | 113.871 | 24.261 |
| C31 | 9 | 125.273 | 127.176 | 125.791 | 0.593 |
| C32 | 9 | 127.176 | 132.443 | 131.514 | 1.645 |
| C34 | 2 | 45.582 | 45.625 | 45.604 | 0.030 |
| C35 | 2 | 78.584 | 78.639 | 78.612 | 0.039 |
| C36 | 2 | 42.592 | 42.608 | 42.600 | 0.011 |
| C37 | 2 | 71.881 | 74.270 | 73.076 | 1.689 |
| C38 | 2 | 19.324 | 20.185 | 19.755 | 0.609 |
| C39 | 2 | 12.728 | 12.806 | 12.767 | 0.055 |
| C4 | 18 | 44.088 | 129.589 | 118.756 | 26.938 |
| C40 | 2 | 23.300 | 23.355 | 23.328 | 0.039 |
| C41 | 2 | 182.595 | 182.595 | 182.595 | 0.000 |
| C5 | 9 | 74.262 | 133.623 | 118.978 | 24.411 |
| C6 | 11 | 35.656 | 131.651 | 113.230 | 37.350 |
| C7 | 2 | 32.748 | 36.991 | 34.870 | 3.000 |
| C8 | 2 | 74.295 | 76.623 | 75.459 | 1.646 |
| C9 | 2 | 78.482 | 79.602 | 79.042 | 0.792 |
| CA | 43 | 58.477 | 64.637 | 61.560 | 1.544 |
| CB | 43 | 44.194 | 49.631 | 46.944 | 1.393 |
| CD | 43 | 57.754 | 60.561 | 58.939 | 0.712 |
| CE | 20 | 170.806 | 173.978 | 171.933 | 0.929 |
| CG | 43 | 27.479 | 35.967 | 31.373 | 2.365 |
| CM1 | 7 | 73.804 | 74.801 | 74.334 | 0.355 |
| CM10 | 7 | 15.507 | 16.785 | 16.242 | 0.413 |
| CM2 | 7 | 46.275 | 46.556 | 46.440 | 0.113 |
| CM3 | 7 | 23.121 | 23.323 | 23.184 | 0.070 |
| CM4 | 7 | 33.681 | 33.951 | 33.813 | 0.106 |
| CM5 | 7 | 30.680 | 30.925 | 30.805 | 0.106 |
| CM6 | 7 | 38.776 | 39.900 | 39.362 | 0.448 |
| CM7 | 7 | 21.500 | 22.213 | 21.827 | 0.312 |
| CM8 | 7 | 25.880 | 26.255 | 26.045 | 0.135 |
| CM9 | 7 | 20.398 | 20.993 | 20.672 | 0.268 |
| CT1 | 6 | 26.924 | 27.100 | 27.034 | 0.063 |
| CT2 | 6 | 26.924 | 27.100 | 27.034 | 0.063 |
| CT3 | 6 | 26.924 | 27.100 | 27.034 | 0.063 |
| CZ | 13 | 52.045 | 52.585 | 52.313 | 0.203 |
| VIU | H0S | 1 | 6.696 | 6.696 | 6.696 | |
| H0T | 1 | 6.502 | 6.502 | 6.502 | |
| H0U | 1 | 6.506 | 6.506 | 6.506 | |
| H0V | 1 | 6.769 | 6.769 | 6.769 | |
| H0W | 1 | 2.370 | 2.370 | 2.370 | |
| H0X | 1 | 2.370 | 2.370 | 2.370 | |
| H0Y | 1 | 2.370 | 2.370 | 2.370 | |
| H0Z | 1 | 3.308 | 3.308 | 3.308 | |
| H10 | 1 | 3.308 | 3.308 | 3.308 | |
| H11 | 1 | 1.870 | 1.870 | 1.870 | |
| H12 | 1 | 1.870 | 1.870 | 1.870 | |
| H13 | 1 | 1.870 | 1.870 | 1.870 | |
| H14 | 1 | 1.870 | 1.870 | 1.870 | |
| H15 | 1 | 3.309 | 3.309 | 3.309 | |
| H16 | 1 | 3.309 | 3.309 | 3.309 | |
| H17 | 1 | 3.314 | 3.314 | 3.314 | |
| H18 | 1 | 3.314 | 3.314 | 3.314 | |
| H19 | 1 | 1.857 | 1.857 | 1.857 | |
| H1A | 1 | 1.857 | 1.857 | 1.857 | |
| H1B | 1 | 1.857 | 1.857 | 1.857 | |
| H1C | 1 | 1.857 | 1.857 | 1.857 | |
| H1D | 1 | 3.309 | 3.309 | 3.309 | |
| H1E | 1 | 3.309 | 3.309 | 3.309 | |
| H1F | 1 | 2.812 | 2.812 | 2.812 | |
| H1G | 1 | 2.812 | 2.812 | 2.812 | |
| H1H | 1 | 1.176 | 1.176 | 1.176 | |
| H1I | 1 | 1.176 | 1.176 | 1.176 | |
| H1J | 1 | 1.176 | 1.176 | 1.176 | |
| WAM | H10 | 2 | 7.373 | 7.383 | 7.378 | 0.007 |
| H12 | 2 | 6.691 | 6.723 | 6.707 | 0.023 |
| H131 | 2 | 3.573 | 3.576 | 3.575 | 0.002 |
| H132 | 2 | 3.573 | 3.576 | 3.575 | 0.002 |
| H133 | 2 | 3.573 | 3.576 | 3.575 | 0.002 |
| H15 | 2 | 6.448 | 6.525 | 6.487 | 0.054 |
| H16 | 2 | 6.665 | 6.687 | 6.676 | 0.016 |
| H3 | 2 | 7.924 | 7.950 | 7.937 | 0.018 |
| H5 | 2 | 7.868 | 7.895 | 7.882 | 0.019 |
| H6 | 2 | 7.458 | 7.503 | 7.481 | 0.032 |
| H7 | 2 | 7.569 | 7.650 | 7.610 | 0.057 |
| H8 | 2 | 7.731 | 7.769 | 7.750 | 0.027 |
| H9 | 2 | 6.905 | 6.955 | 6.930 | 0.035 |
| HM11 | 2 | 4.072 | 4.123 | 4.098 | 0.036 |
| HM12 | 2 | 4.072 | 4.123 | 4.098 | 0.036 |
| HM13 | 2 | 4.072 | 4.123 | 4.098 | 0.036 |
| WEH | H | 3 | 8.120 | 8.328 | 8.202 | 0.111 |
| HA | 3 | 4.200 | 4.323 | 4.269 | 0.063 |
| HB2 | 3 | 1.813 | 1.851 | 1.836 | 0.020 |
| HB3 | 3 | 1.746 | 1.792 | 1.765 | 0.024 |
| HD2 | 2 | 2.275 | 2.284 | 2.280 | 0.006 |
| HD3 | 2 | 2.275 | 2.284 | 2.280 | 0.006 |
| HG2 | 3 | 1.671 | 1.682 | 1.678 | 0.006 |
| HG3 | 3 | 1.594 | 1.617 | 1.609 | 0.013 |
| WFP | HA | 7 | 4.328 | 4.966 | 4.644 | 0.222 |
| HB2 | 7 | 2.474 | 2.722 | 2.656 | 0.101 |
| HB3 | 5 | 2.425 | 2.640 | 2.556 | 0.080 |
| HD1 | 7 | 6.348 | 6.590 | 6.410 | 0.084 |
| HN | 7 | 8.089 | 8.401 | 8.263 | 0.108 |
| HZ | 6 | 6.450 | 6.542 | 6.497 | 0.035 |
| WMH | H1 | 4 | 4.178 | 4.336 | 4.288 | 0.074 |
| H2 | 4 | 4.434 | 4.576 | 4.506 | 0.062 |
| H5 | 4 | 7.400 | 7.480 | 7.428 | 0.036 |
| C | 4 | 43.937 | 44.985 | 44.288 | 0.474 |
| WOZ | H1 | 1 | 3.722 | 3.722 | 3.722 | |
| H13 | 1 | 12.835 | 12.835 | 12.835 | |
| H14 | 1 | 10.192 | 10.192 | 10.192 | |
| H2 | 1 | 6.735 | 6.735 | 6.735 | |
| H3 | 1 | 6.197 | 6.197 | 6.197 | |
| H4 | 1 | 6.016 | 6.016 | 6.016 | |
| H5 | 1 | 2.129 | 2.129 | 2.129 | |
| H6 | 1 | 1.352 | 1.352 | 1.352 | |
| H7 | 1 | 5.998 | 5.998 | 5.998 | |
| Q24 | 1 | 2.435 | 2.435 | 2.435 | |
| Q26 | 1 | 0.737 | 0.737 | 0.737 | |
| Q27 | 1 | 0.573 | 0.573 | 0.573 | |
| WP9 | H1 | 1 | 9.042 | 9.042 | 9.042 | |
| H14 | 1 | 7.685 | 7.685 | 7.685 | |
| H15 | 1 | 7.698 | 7.698 | 7.698 | |
| H281 | 2 | 3.746 | 3.748 | 3.747 | 0.001 |
| H282 | 2 | 3.314 | 3.323 | 3.319 | 0.006 |
| H301 | 2 | 0.930 | 0.939 | 0.935 | 0.006 |
| H302 | 2 | 0.930 | 0.939 | 0.935 | 0.006 |
| H303 | 2 | 0.930 | 0.939 | 0.935 | 0.006 |
| H311 | 2 | 0.816 | 0.820 | 0.818 | 0.003 |
| H312 | 2 | 0.816 | 0.820 | 0.818 | 0.003 |
| H313 | 2 | 0.816 | 0.820 | 0.818 | 0.003 |
| H32 | 2 | 3.995 | 3.996 | 3.996 | 0.001 |
| H36 | 1 | 7.907 | 7.907 | 7.907 | |
| H371 | 2 | 3.414 | 3.420 | 3.417 | 0.004 |
| H372 | 2 | 3.414 | 3.420 | 3.417 | 0.004 |
| H381 | 2 | 2.389 | 2.396 | 2.393 | 0.005 |
| H382 | 2 | 2.389 | 2.396 | 2.393 | 0.005 |
| H41 | 1 | 8.049 | 8.049 | 8.049 | |
| H421 | 2 | 3.305 | 3.307 | 3.306 | 0.001 |
| H422 | 2 | 3.305 | 3.307 | 3.306 | 0.001 |
| H431 | 2 | 2.978 | 2.982 | 2.980 | 0.003 |
| H432 | 2 | 2.978 | 2.982 | 2.980 | 0.003 |
| HA | 2 | 3.810 | 3.814 | 3.812 | 0.003 |
| HB1 | 2 | 4.099 | 4.111 | 4.105 | 0.008 |
| HB2 | 2 | 4.099 | 4.111 | 4.105 | 0.008 |
| C14 | 1 | 132.575 | 132.575 | 132.575 | |
| C15 | 1 | 133.599 | 133.599 | 133.599 | |
| C28 | 2 | 74.054 | 74.074 | 74.064 | 0.014 |
| C30 | 2 | 23.864 | 23.869 | 23.867 | 0.004 |
| C31 | 2 | 21.488 | 21.499 | 21.494 | 0.008 |
| C32 | 2 | 76.631 | 76.741 | 76.686 | 0.078 |
| C37 | 2 | 38.091 | 38.199 | 38.145 | 0.076 |
| C38 | 2 | 37.874 | 37.949 | 37.912 | 0.053 |
| C42 | 2 | 41.631 | 41.725 | 41.678 | 0.066 |
| C43 | 2 | 30.410 | 30.448 | 30.429 | 0.027 |
| CA | 2 | 60.135 | 60.173 | 60.154 | 0.027 |
| CB | 2 | 65.671 | 65.769 | 65.720 | 0.069 |
| N | 1 | 118.055 | 118.055 | 118.055 | |
| N36 | 1 | 119.909 | 119.909 | 119.909 | |
| N41 | 1 | 123.398 | 123.398 | 123.398 | |
| WW7 | H111 | 1 | 2.88 | 2.88 | 2.880 | |
| H112 | 1 | 2.88 | 2.88 | 2.880 | |
| H121 | 1 | 1.49 | 1.49 | 1.490 | |
| H122 | 1 | 1.49 | 1.49 | 1.490 | |
| H131 | 1 | 1.11 | 1.11 | 1.110 | |
| H132 | 1 | 1.11 | 1.11 | 1.110 | |
| H141 | 1 | 1.11 | 1.11 | 1.110 | |
| H142 | 1 | 1.11 | 1.11 | 1.110 | |
| H151 | 1 | 1.32 | 1.32 | 1.320 | |
| H152 | 1 | 1.32 | 1.32 | 1.320 | |
| H161 | 1 | 2.78 | 2.78 | 2.780 | |
| H162 | 1 | 2.78 | 2.78 | 2.780 | |
| H2 | 1 | 8.14 | 8.14 | 8.140 | |
| H3 | 1 | 7.39 | 7.39 | 7.390 | |
| H4 | 1 | 8.20 | 8.20 | 8.200 | |
| H6 | 1 | 7.41 | 7.41 | 7.410 | |
| H7 | 1 | 7.41 | 7.41 | 7.410 | |
| H8 | 1 | 8.58 | 8.58 | 8.580 | |
| WWB | H | 1 | 7.453 | 7.453 | 7.453 | |
| HB2 | 1 | 3.310 | 3.310 | 3.310 | |
| HB3 | 1 | 3.230 | 3.230 | 3.230 | |
| HD1 | 1 | 7.039 | 7.039 | 7.039 | |
| HE1 | 1 | 10.609 | 10.609 | 10.609 | |
| HE3 | 1 | 7.280 | 7.280 | 7.280 | |
| HH2 | 1 | 6.922 | 6.922 | 6.922 | |
| HP11 | 1 | 3.466 | 3.466 | 3.466 | |
| HP12 | 1 | 3.466 | 3.466 | 3.466 | |
| HP2 | 1 | 5.422 | 5.422 | 5.422 | |
| HP41 | 1 | 1.781 | 1.781 | 1.781 | |
| HP42 | 1 | 1.781 | 1.781 | 1.781 | |
| HP43 | 1 | 1.781 | 1.781 | 1.781 | |
| HP51 | 1 | 1.759 | 1.759 | 1.759 | |
| HP52 | 1 | 1.759 | 1.759 | 1.759 | |
| HP53 | 1 | 1.759 | 1.759 | 1.759 | |
| HZ2 | 1 | 7.322 | 7.322 | 7.322 | |
| X | H | 7 | 7.878 | 8.704 | 8.156 | 0.306 |
| H1 | 2 | 5.027 | 12.32 | 8.674 | 5.157 |
| H1' | 7 | 4.559 | 5.882 | 5.575 | 0.468 |
| H2 | 3 | 3.844 | 7.755 | 6.438 | 2.247 |
| H2' | 7 | 3.778 | 4.759 | 4.318 | 0.405 |
| H2'OMe | 1 | 3.585 | 3.585 | 3.585 | |
| H3 | 1 | 3.828 | 3.828 | 3.828 | |
| H3' | 5 | 4.049 | 5.108 | 4.507 | 0.406 |
| H4 | 1 | 3.740 | 3.740 | 3.740 | |
| H4' | 4 | 3.981 | 4.454 | 4.215 | 0.208 |
| H5 | 2 | 3.463 | 5.203 | 4.333 | 1.230 |
| H5' | 5 | 3.986 | 4.267 | 4.145 | 0.121 |
| H5'' | 5 | 4.15 | 4.368 | 4.238 | 0.081 |
| H6 | 4 | 1.034 | 7.843 | 5.868 | 3.233 |
| H6' | 1 | 3.735 | 3.735 | 3.735 | |
| H6'' | 1 | 3.851 | 3.851 | 3.851 | |
| H61 | 1 | 3.025 | 3.025 | 3.025 | |
| H62 | 1 | 2.585 | 2.585 | 2.585 | |
| H7 | 1 | 1.777 | 1.777 | 1.777 | |
| H8 | 3 | 1.960 | 7.706 | 5.755 | 3.287 |
| H9 | 3 | 1.891 | 2.575 | 2.220 | 0.343 |
| HA | 6 | 4.351 | 5.207 | 4.563 | 0.333 |
| HA1 | 1 | 4.294 | 4.294 | 4.294 | |
| HA2 | 2 | 3.996 | 4.294 | 4.145 | 0.211 |
| HA3 | 1 | 3.973 | 3.973 | 3.973 | |
| HB2 | 8 | 2.111 | 3.603 | 2.986 | 0.490 |
| HB3 | 6 | 1.960 | 3.431 | 2.899 | 0.534 |
| HD2 | 3 | 1.575 | 2.421 | 1.891 | 0.462 |
| HD3 | 3 | 1.575 | 2.388 | 1.880 | 0.443 |
| HE1 | 1 | 11.296 | 11.296 | 11.296 | |
| HE2 | 3 | 2.971 | 3.103 | 3.028 | 0.068 |
| HE3 | 4 | 2.971 | 7.715 | 4.177 | 2.359 |
| HG2 | 3 | 1.574 | 2.279 | 1.846 | 0.379 |
| HG3 | 3 | 1.574 | 2.279 | 1.846 | 0.379 |
| HH2 | 1 | 7.389 | 7.389 | 7.389 | |
| HN | 3 | 8.178 | 8.207 | 8.191 | 0.015 |
| HN2 | 1 | 8.207 | 8.207 | 8.207 | |
| HN4 | 1 | 8.204 | 8.204 | 8.204 | |
| HZ2 | 1 | 7.538 | 7.538 | 7.538 | |
| HZ3 | 1 | 7.250 | 7.250 | 7.250 | |
| C | 3 | 174.489 | 176.948 | 175.644 | 1.236 |
| C1 | 1 | 80.767 | 80.767 | 80.767 | |
| C1' | 4 | 89.638 | 93.177 | 92.233 | 1.733 |
| C2 | 3 | 56.209 | 154.663 | 121.734 | 56.746 |
| C2' | 2 | 75.47 | 75.51 | 75.490 | 0.028 |
| C2M | 1 | 124.700 | 124.700 | 124.700 | |
| C3 | 1 | 77.867 | 77.867 | 77.867 | |
| C3' | 2 | 72.741 | 75.766 | 74.254 | 2.139 |
| C4 | 1 | 59.698 | 59.698 | 59.698 | |
| C4' | 2 | 83.752 | 84.092 | 83.922 | 0.240 |
| C5 | 1 | 75.838 | 75.838 | 75.838 | |
| C5' | 2 | 67.294 | 68.385 | 67.840 | 0.771 |
| C6 | 1 | 19.506 | 19.506 | 19.506 | |
| C8 | 3 | 25.128 | 138.523 | 100.376 | 65.169 |
| C9 | 3 | 15.501 | 24.944 | 19.581 | 4.850 |
| CA | 3 | 55.070 | 57.473 | 55.932 | 1.338 |
| CB | 3 | 26.401 | 36.127 | 30.297 | 5.143 |
| CD | 2 | 34.718 | 129.700 | 82.209 | 67.162 |
| CD1 | 1 | 125.800 | 125.800 | 125.800 | |
| CD2 | 1 | 129.500 | 129.500 | 129.500 | |
| CE | 1 | 52.855 | 52.855 | 52.855 | |
| CE2 | 1 | 134.800 | 134.800 | 134.800 | |
| CE3 | 1 | 122.447 | 122.447 | 122.447 | |
| CG | 2 | 32.138 | 113.800 | 72.969 | 57.744 |
| CH2 | 1 | 127.585 | 127.585 | 127.585 | |
| CZ2 | 1 | 115.222 | 115.222 | 115.222 | |
| CZ3 | 1 | 123.425 | 123.425 | 123.425 | |
| F2M | 1 | -57.700 | -57.700 | -57.700 | |
| F8 | 8 | -61.82 | -60.96 | -61.325 | 0.288 |
| FD | 1 | -65.900 | -65.900 | -65.900 | |
| N | 7 | 119.439 | 126.568 | 123.954 | 2.751 |
| NE1 | 1 | 127.678 | 127.678 | 127.678 | |
| P | 3 | -4.216 | -3.504 | -3.884 | 0.358 |
| QE | 3 | 6.654 | 6.659 | 6.657 | 0.003 |
| QF | 2 | 2.029 | 2.030 | 2.030 | 0.001 |
| QH | 3 | 1.929 | 1.930 | 1.930 | 0.001 |
| QQF | 2 | 2.021 | 2.028 | 2.025 | 0.005 |
| X0K | H1 | 1 | 7.480 | 7.480 | 7.480 | |
| H10 | 1 | 7.609 | 7.609 | 7.609 | |
| H11 | 1 | 6.758 | 6.758 | 6.758 | |
| H12 | 1 | 6.701 | 6.701 | 6.701 | |
| H13 | 1 | 6.700 | 6.700 | 6.700 | |
| H14 | 1 | 6.756 | 6.756 | 6.756 | |
| H2 | 1 | 6.849 | 6.849 | 6.849 | |
| H3 | 1 | 7.451 | 7.451 | 7.451 | |
| H4 | 1 | 7.720 | 7.720 | 7.720 | |
| H5 | 1 | 8.032 | 8.032 | 8.032 | |
| H7 | 1 | 6.683 | 6.683 | 6.683 | |
| H8 | 1 | 6.664 | 6.664 | 6.664 | |
| H9 | 1 | 7.298 | 7.298 | 7.298 | |
| X60 | H1 | 1 | 8.147 | 8.147 | 8.147 | |
| HB11 | 1 | 1.712 | 1.712 | 1.712 | |
| HB21 | 1 | 1.752 | 1.752 | 1.752 | |
| HB22 | 1 | 1.915 | 1.915 | 1.915 | |
| HD11 | 1 | 0.773 | 0.773 | 0.773 | |
| HG11 | 1 | 0.936 | 0.936 | 0.936 | |
| HG21 | 1 | 0.449 | 0.449 | 0.449 | |
| X6E | H1 | 1 | 8.069 | 8.069 | 8.069 | |
| HB11 | 1 | 1.612 | 1.612 | 1.612 | |
| HB12 | 1 | 1.925 | 1.925 | 1.925 | |
| HB21 | 1 | 1.809 | 1.809 | 1.809 | |
| HB22 | 1 | 1.882 | 1.882 | 1.882 | |
| HD11 | 1 | 0.700 | 0.700 | 0.700 | |
| HG11 | 1 | 0.514 | 0.514 | 0.514 | |
| HG12 | 1 | 0.699 | 0.699 | 0.699 | |
| HG21 | 1 | 0.614 | 0.614 | 0.614 | |
| XA | H1 | 1 | 4.790 | 4.790 | 4.790 | |
| H1p | 4 | 5.942 | 6.377 | 6.218 | 0.190 |
| H2 | 5 | 3.610 | 8.226 | 7.174 | 1.996 |
| H2p | 4 | 2.569 | 2.806 | 2.668 | 0.099 |
| H2pp | 4 | 2.378 | 2.738 | 2.521 | 0.175 |
| H3 | 1 | 3.790 | 3.790 | 3.790 | |
| H3p | 4 | 4.672 | 4.925 | 4.798 | 0.105 |
| H4 | 1 | 5.670 | 5.670 | 5.670 | |
| H4p | 4 | 4.000 | 4.364 | 4.234 | 0.166 |
| H5p | 3 | 3.867 | 4.203 | 4.040 | 0.168 |
| H5pp | 3 | 3.043 | 3.816 | 3.427 | 0.387 |
| H7 | 1 | 1.570 | 1.570 | 1.570 | |
| H8 | 4 | 7.364 | 7.961 | 7.672 | 0.257 |
| C1 | 1 | 102.2 | 102.2 | 102.200 | |
| C1p | 4 | 84.544 | 86.005 | 85.590 | 0.701 |
| C2 | 4 | 71.90 | 151.035 | 130.868 | 39.316 |
| C3 | 1 | 79.10 | 79.10 | 79.100 | |
| C4 | 1 | 72.40 | 72.40 | 72.400 | |
| C4p | 1 | 84.909 | 84.909 | 84.909 | |
| C5 | 1 | 81.80 | 81.80 | 81.800 | |
| C5p | 3 | 61.795 | 62.482 | 62.154 | 0.345 |
| C6 | 1 | 176.9 | 176.9 | 176.900 | |
| C7 | 1 | 19.10 | 19.10 | 19.100 | |
| C8 | 3 | 138.556 | 139.147 | 138.912 | 0.314 |
| XAY | H1 | 1 | 2.376 | 2.376 | 2.376 | |
| H12 | 1 | 7.258 | 7.258 | 7.258 | |
| H13 | 1 | 3.648 | 3.648 | 3.648 | |
| H15 | 1 | 7.934 | 7.934 | 7.934 | |
| H16 | 1 | 6.802 | 6.802 | 6.802 | |
| H17 | 1 | 7.054 | 7.054 | 7.054 | |
| H18 | 1 | 7.866 | 7.866 | 7.866 | |
| H19 | 1 | 4.672 | 4.672 | 4.672 | |
| H2 | 1 | 2.376 | 2.376 | 2.376 | |
| H3 | 1 | 2.376 | 2.376 | 2.376 | |
| H4 | 1 | 7.360 | 7.360 | 7.360 | |
| H5 | 1 | 7.688 | 7.688 | 7.688 | |
| H6 | 1 | 7.688 | 7.688 | 7.688 | |
| H7 | 1 | 7.360 | 7.360 | 7.360 | |
| H8 | 1 | 10.274 | 10.274 | 10.274 | |
| C22 | 1 | 126.503 | 126.503 | 126.503 | |
| C23 | 1 | 133.709 | 133.709 | 133.709 | |
| XB | H1 | 1 | 5.560 | 5.560 | 5.560 | |
| H2 | 1 | 4.160 | 4.160 | 4.160 | |
| H3 | 1 | 3.800 | 3.800 | 3.800 | |
| H4 | 1 | 3.530 | 3.530 | 3.530 | |
| H5 | 1 | 3.940 | 3.940 | 3.940 | |
| H6 | 1 | 3.790 | 3.790 | 3.790 | |
| H71 | 1 | 3.710 | 3.710 | 3.710 | |
| H72 | 1 | 3.850 | 3.850 | 3.850 | |
| C1 | 1 | 99.70 | 99.70 | 99.700 | |
| C2 | 1 | 66.80 | 66.80 | 66.800 | |
| C3 | 1 | 81.60 | 81.60 | 81.600 | |
| C4 | 1 | 67.40 | 67.40 | 67.400 | |
| C5 | 1 | 70.60 | 70.60 | 70.600 | |
| C6 | 1 | 81.50 | 81.50 | 81.500 | |
| C7 | 1 | 60.90 | 60.90 | 60.900 | |
| XC | H1 | 1 | 5.490 | 5.490 | 5.490 | |
| H1' | 4 | 5.817 | 5.990 | 5.937 | 0.082 |
| H1p | 8 | 5.666 | 6.170 | 5.880 | 0.175 |
| H2 | 1 | 4.210 | 4.210 | 4.210 | |
| H2' | 4 | 2.138 | 2.590 | 2.383 | 0.188 |
| H2'' | 4 | 2.156 | 2.584 | 2.398 | 0.213 |
| H2p | 6 | 2.434 | 2.756 | 2.575 | 0.136 |
| H2pp | 5 | 2.128 | 2.549 | 2.326 | 0.170 |
| H3 | 1 | 4.020 | 4.020 | 4.020 | |
| H3' | 4 | 4.629 | 4.764 | 4.672 | 0.062 |
| H3p | 7 | 4.636 | 4.897 | 4.713 | 0.100 |
| H4 | 1 | 4.630 | 4.630 | 4.630 | |
| H4' | 4 | 3.995 | 4.354 | 4.122 | 0.162 |
| H41 | 3 | 8.208 | 8.416 | 8.297 | 0.107 |
| H42 | 3 | 6.965 | 7.175 | 7.078 | 0.106 |
| H4p | 5 | 3.596 | 4.404 | 4.080 | 0.356 |
| H5 | 13 | 4.890 | 6.182 | 5.814 | 0.307 |
| H5' | 3 | 3.927 | 4.005 | 3.977 | 0.044 |
| H5'' | 2 | 3.630 | 3.829 | 3.730 | 0.141 |
| H5p | 8 | 3.694 | 4.321 | 4.039 | 0.193 |
| H5pp | 8 | 2.172 | 4.161 | 3.563 | 0.605 |
| H6 | 12 | 7.195 | 7.841 | 7.556 | 0.199 |
| C1 | 1 | 99.10 | 99.10 | 99.100 | |
| C1' | 4 | 85.151 | 86.677 | 85.970 | 0.713 |
| C1p | 3 | 86.023 | 86.626 | 86.401 | 0.329 |
| C2 | 1 | 49.80 | 49.80 | 49.800 | |
| C2p | 1 | 39.096 | 39.096 | 39.096 | |
| C3 | 1 | 76.00 | 76.00 | 76.000 | |
| C3p | 2 | 73.257 | 73.894 | 73.576 | 0.450 |
| C4 | 1 | 66.40 | 66.40 | 66.400 | |
| C4' | 4 | 82.221 | 83.516 | 82.869 | 0.627 |
| C5 | 9 | 74.70 | 95.933 | 93.038 | 6.895 |
| C5' | 2 | 63.700 | 64.220 | 63.960 | 0.368 |
| C5p | 8 | 59.464 | 64.901 | 62.768 | 1.800 |
| C6 | 8 | 140.254 | 176.2 | 145.181 | 12.544 |
| XCP | H | 10 | 7.100 | 8.175 | 7.813 | 0.376 |
| HA | 30 | 2.454 | 2.884 | 2.674 | 0.092 |
| HB | 30 | 4.179 | 4.449 | 4.262 | 0.073 |
| HD | 28 | 1.407 | 1.894 | 1.651 | 0.093 |
| HDA | 12 | 1.407 | 1.894 | 1.740 | 0.118 |
| HE | 29 | 1.464 | 2.057 | 1.769 | 0.111 |
| HEA | 28 | 1.682 | 2.078 | 1.991 | 0.093 |
| HG | 30 | 1.379 | 2.014 | 1.766 | 0.131 |
| HGA | 30 | 1.896 | 2.183 | 2.029 | 0.060 |
| HN | 20 | 7.490 | 8.243 | 7.991 | 0.206 |
| CD | 2 | 1.662 | 1.662 | 1.662 | 0.000 |
| XD | H1 | 1 | 5.460 | 5.460 | 5.460 | |
| H2 | 1 | 4.120 | 4.120 | 4.120 | |
| H3 | 1 | 3.960 | 3.960 | 3.960 | |
| H4 | 1 | 4.570 | 4.570 | 4.570 | |
| H5 | 1 | 4.760 | 4.760 | 4.760 | |
| C1 | 1 | 96.80 | 96.80 | 96.800 | |
| C2 | 1 | 68.70 | 68.70 | 68.700 | |
| C3 | 1 | 71.40 | 71.40 | 71.400 | |
| C4 | 1 | 82.10 | 82.10 | 82.100 | |
| C5 | 1 | 73.00 | 73.00 | 73.000 | |
| C6 | 1 | 174.8 | 174.8 | 174.800 | |
| XE | H1 | 1 | 5.330 | 5.330 | 5.330 | |
| H2 | 1 | 3.990 | 3.990 | 3.990 | |
| H3 | 1 | 4.030 | 4.030 | 4.030 | |
| H4 | 1 | 4.470 | 4.470 | 4.470 | |
| H5 | 1 | 4.230 | 4.230 | 4.230 | |
| C1 | 1 | 95.10 | 95.10 | 95.100 | |
| C2 | 1 | 72.10 | 72.10 | 72.100 | |
| C3 | 1 | 68.20 | 68.20 | 68.200 | |
| C4 | 1 | 79.90 | 79.90 | 79.900 | |
| C5 | 1 | 72.00 | 72.00 | 72.000 | |
| C6 | 1 | 174.0 | 174.0 | 174.000 | |
| XF | H1 | 1 | 4.990 | 4.990 | 4.990 | |
| H2 | 1 | 4.310 | 4.310 | 4.310 | |
| H3 | 1 | 3.730 | 3.730 | 3.730 | |
| H4 | 1 | 3.910 | 3.910 | 3.910 | |
| H5 | 1 | 3.340 | 3.340 | 3.340 | |
| H61 | 1 | 3.770 | 3.770 | 3.770 | |
| H62 | 1 | 3.920 | 3.920 | 3.920 | |
| C1 | 1 | 102.6 | 102.6 | 102.600 | |
| C2 | 1 | 77.00 | 77.00 | 77.000 | |
| C3 | 1 | 74.20 | 74.20 | 74.200 | |
| C4 | 1 | 70.10 | 70.10 | 70.100 | |
| C5 | 1 | 78.30 | 78.30 | 78.300 | |
| C6 | 1 | 61.80 | 61.80 | 61.800 | |
| XG | H1 | 3 | 5.120 | 13.413 | 10.563 | 4.716 |
| H1p | 4 | 5.776 | 5.848 | 5.828 | 0.035 |
| H2 | 1 | 4.080 | 4.080 | 4.080 | |
| H2p | 2 | 2.538 | 2.589 | 2.564 | 0.036 |
| H2pp | 1 | 2.093 | 2.093 | 2.093 | |
| H3 | 1 | 3.930 | 3.930 | 3.930 | |
| H3p | 2 | 4.733 | 4.740 | 4.737 | 0.005 |
| H4 | 1 | 4.300 | 4.300 | 4.300 | |
| H4p | 3 | 3.980 | 4.368 | 4.195 | 0.197 |
| H5 | 1 | 3.780 | 3.780 | 3.780 | |
| H5p | 3 | 4.050 | 4.146 | 4.092 | 0.049 |
| H5pp | 3 | 3.705 | 3.988 | 3.850 | 0.142 |
| H61 | 1 | 3.780 | 3.780 | 3.780 | |
| H62 | 1 | 3.780 | 3.780 | 3.780 | |
| H8 | 4 | 7.100 | 8.257 | 7.607 | 0.481 |
| C1 | 1 | 79.40 | 79.40 | 79.400 | |
| C1p | 2 | 85.681 | 86.203 | 85.942 | 0.369 |
| C2 | 1 | 50.70 | 50.70 | 50.700 | |
| C3 | 1 | 78.90 | 78.90 | 78.900 | |
| C4 | 1 | 65.50 | 65.50 | 65.500 | |
| C5 | 1 | 77.60 | 77.60 | 77.600 | |
| C5p | 3 | 59.720 | 63.719 | 62.111 | 2.111 |
| C6 | 1 | 62.3 | 62.3 | 62.300 | |
| C8 | 4 | 135.297 | 139.700 | 137.538 | 2.248 |
| XRW | H | 1 | 8.1070 | 8.1070 | 8.107 | |
| HA | 1 | 4.3310 | 4.3310 | 4.331 | |
| HB3 | 1 | 1.8080 | 1.8080 | 1.808 | |
| HD3 | 1 | 1.6020 | 1.6020 | 1.602 | |
| HE3 | 1 | 3.2420 | 3.2420 | 3.242 | |
| HG3 | 1 | 1.3930 | 1.3930 | 1.393 | |
| CG | 1 | 25.1000 | 25.1000 | 25.100 | |
| XT | H1p | 4 | 5.590 | 5.834 | 5.719 | 0.109 |
| H2p | 3 | 2.433 | 2.590 | 2.505 | 0.079 |
| H2pp | 2 | 2.086 | 2.492 | 2.289 | 0.287 |
| H3 | 3 | 13.293 | 14.721 | 14.150 | 0.756 |
| H3p | 4 | 4.408 | 4.726 | 4.581 | 0.131 |
| H4p | 2 | 3.801 | 3.830 | 3.816 | 0.021 |
| H5p | 3 | 3.637 | 4.159 | 3.833 | 0.284 |
| H5pp | 3 | 2.267 | 3.467 | 2.694 | 0.670 |
| H6 | 4 | 6.968 | 7.364 | 7.131 | 0.177 |
| H71 | 4 | 1.765 | 1.923 | 1.881 | 0.077 |
| H72 | 4 | 1.765 | 1.923 | 1.881 | 0.077 |
| H73 | 4 | 1.765 | 1.923 | 1.881 | 0.077 |
| C1p | 4 | 85.987 | 86.428 | 86.192 | 0.185 |
| C3p | 3 | 68.446 | 74.150 | 71.928 | 3.054 |
| C5p | 3 | 60.108 | 61.243 | 60.507 | 0.638 |
| C6 | 4 | 136.674 | 137.405 | 137.164 | 0.339 |
| XXX | H | 2 | 9.019 | 9.204 | 9.112 | 0.131 |
| HA | 3 | 4.501 | 4.630 | 4.555 | 0.067 |
| HB2 | 3 | 1.780 | 2.065 | 1.925 | 0.143 |
| HB3 | 3 | 2.143 | 2.438 | 2.272 | 0.151 |
| HD1 | 3 | 3.331 | 3.438 | 3.387 | 0.054 |
| HD2 | 3 | 3.863 | 4.254 | 4.004 | 0.217 |
| HG | 3 | 4.000 | 4.131 | 4.050 | 0.071 |
| HND | 2 | 7.176 | 8.082 | 7.629 | 0.641 |
| HNG | 2 | 8.148 | 8.718 | 8.433 | 0.403 |
| HZ | 2 | 7.636 | 7.879 | 7.758 | 0.172 |
| C | 1 | 174.605 | 174.605 | 174.605 | |
| CA | 3 | 54.256 | 54.843 | 54.575 | 0.297 |
| CB | 3 | 38.653 | 40.233 | 39.409 | 0.792 |
| CD | 3 | 50.670 | 51.315 | 51.046 | 0.336 |
| CG | 3 | 54.140 | 55.392 | 54.953 | 0.705 |
| CZ | 1 | 175.423 | 175.423 | 175.423 | |
| N | 2 | 110.926 | 113.296 | 112.111 | 1.676 |
| ND | 2 | 76.390 | 79.530 | 77.960 | 2.220 |
| NG | 2 | 89.990 | 90.220 | 90.105 | 0.163 |
| NZ | 2 | 68.410 | 70.230 | 69.320 | 1.287 |
| XYP | H1B | 1 | 4.711 | 4.711 | 4.711 | |
| H2B | 1 | 3.211 | 3.211 | 3.211 | |
| H3B | 1 | 3.151 | 3.151 | 3.151 | |
| H4B | 1 | 3.304 | 3.304 | 3.304 | |
| H5B1 | 1 | 2.918 | 2.918 | 2.918 | |
| H5B2 | 1 | 2.280 | 2.280 | 2.280 | |
| Y53 | H1 | 1 | 7.732 | 7.732 | 7.732 | |
| H10 | 1 | 6.527 | 6.527 | 6.527 | |
| H16 | 1 | 7.593 | 7.593 | 7.593 | |
| H17 | 1 | 6.877 | 6.877 | 6.877 | |
| H19A | 1 | 1.697 | 1.697 | 1.697 | |
| H19B | 1 | 1.697 | 1.697 | 1.697 | |
| H23A | 1 | 2.202 | 2.202 | 2.202 | |
| H23B | 1 | 2.202 | 2.202 | 2.202 | |
| H24 | 1 | 5.310 | 5.310 | 5.310 | |
| H25A | 1 | 1.445 | 1.445 | 1.445 | |
| H25B | 1 | 1.445 | 1.445 | 1.445 | |
| H25C | 1 | 1.445 | 1.445 | 1.445 | |
| H26A | 1 | 1.381 | 1.381 | 1.381 | |
| H26B | 1 | 1.381 | 1.381 | 1.381 | |
| H26C | 1 | 1.381 | 1.381 | 1.381 | |
| H27A | 1 | 1.390 | 1.390 | 1.390 | |
| H27B | 1 | 1.390 | 1.390 | 1.390 | |
| H27C | 1 | 1.390 | 1.390 | 1.390 | |
| H3 | 1 | 7.702 | 7.702 | 7.702 | |
| H7 | 1 | 6.587 | 6.587 | 6.587 | |
| H8 | 1 | 7.062 | 7.062 | 7.062 | |
| Y59 | H11 | 1 | 7.324 | 7.324 | 7.324 | |
| H12 | 1 | 6.643 | 6.643 | 6.643 | |
| H15 | 1 | 7.703 | 7.703 | 7.703 | |
| H2 | 1 | 8.008 | 8.008 | 8.008 | |
| H21A | 1 | 3.375 | 3.375 | 3.375 | |
| H21B | 1 | 3.375 | 3.375 | 3.375 | |
| H22A | 1 | 3.439 | 3.439 | 3.439 | |
| H22B | 1 | 3.439 | 3.439 | 3.439 | |
| H24A | 1 | 3.326 | 3.326 | 3.326 | |
| H24B | 1 | 3.326 | 3.326 | 3.326 | |
| H27A | 1 | 0.996 | 0.996 | 0.996 | |
| H27B | 1 | 0.996 | 0.996 | 0.996 | |
| H28A | 1 | 1.074 | 1.074 | 1.074 | |
| H28B | 1 | 1.074 | 1.074 | 1.074 | |
| H29A | 1 | 2.211 | 2.211 | 2.211 | |
| H29B | 1 | 2.211 | 2.211 | 2.211 | |
| H29C | 1 | 2.211 | 2.211 | 2.211 | |
| H30A | 1 | 2.188 | 2.188 | 2.188 | |
| H30B | 1 | 2.188 | 2.188 | 2.188 | |
| H30C | 1 | 2.188 | 2.188 | 2.188 | |
| H7 | 1 | 7.780 | 7.780 | 7.780 | |
| YB3 | H10A | 1 | 2.145 | 2.145 | 2.145 | |
| H10B | 1 | 2.145 | 2.145 | 2.145 | |
| H10C | 1 | 2.145 | 2.145 | 2.145 | |
| H12 | 1 | 7.449 | 7.449 | 7.449 | |
| H14 | 1 | 7.678 | 7.678 | 7.678 | |
| H17 | 1 | 7.212 | 7.212 | 7.212 | |
| H2 | 1 | 7.181 | 7.181 | 7.181 | |
| H21 | 1 | 6.610 | 6.610 | 6.610 | |
| H22A | 1 | 3.553 | 3.553 | 3.553 | |
| H22B | 1 | 3.553 | 3.553 | 3.553 | |
| H23A | 1 | 3.672 | 3.672 | 3.672 | |
| H23B | 1 | 3.672 | 3.672 | 3.672 | |
| H25A | 1 | 3.731 | 3.731 | 3.731 | |
| H25B | 1 | 3.731 | 3.731 | 3.731 | |
| H26A | 1 | 3.116 | 3.116 | 3.116 | |
| H26B | 1 | 3.116 | 3.116 | 3.116 | |
| H28A | 1 | 2.887 | 2.887 | 2.887 | |
| H28B | 1 | 2.887 | 2.887 | 2.887 | |
| H28C | 1 | 2.887 | 2.887 | 2.887 | |
| H7 | 1 | 8.591 | 8.591 | 8.591 | |
| H8 | 1 | 7.356 | 7.356 | 7.356 | |
| YCO | H1' | 1 | 6.044 | 6.044 | 6.044 | |
| H10 | 1 | 9.823 | 9.823 | 9.823 | |
| H2' | 1 | 1.204 | 1.204 | 1.204 | |
| H2'' | 1 | 1.835 | 1.835 | 1.835 | |
| H3' | 1 | 4.794 | 4.794 | 4.794 | |
| H4 | 1 | 7.177 | 7.177 | 7.177 | |
| H6 | 1 | 6.072 | 6.072 | 6.072 | |
| H7 | 1 | 6.393 | 6.393 | 6.393 | |
| H8 | 1 | 6.662 | 6.662 | 6.662 | |
| H9 | 1 | 5.919 | 5.919 | 5.919 | |
| Z90 | HAE | 1 | 6.903 | 6.903 | 6.903 | |
| HAF | 1 | 6.707 | 6.707 | 6.707 | |
| HAG | 1 | 6.707 | 6.707 | 6.707 | |
| HAH | 1 | 7.177 | 7.177 | 7.177 | |
| HAI | 1 | 6.469 | 6.469 | 6.469 | |
| HAJ | 1 | 6.015 | 6.015 | 6.015 | |
| HAK | 1 | 6.015 | 6.015 | 6.015 | |
| HAM | 1 | 6.923 | 6.923 | 6.923 | |
| HAN | 1 | 6.713 | 6.713 | 6.713 | |
| HAO | 1 | 6.713 | 6.713 | 6.713 | |
| HAP | 1 | 7.367 | 7.367 | 7.367 | |
| HAQ | 1 | 7.367 | 7.367 | 7.367 | |
| HAR | 1 | 7.943 | 7.943 | 7.943 | |
| HAS | 1 | 7.943 | 7.943 | 7.943 | |
| HAT | 1 | 7.383 | 7.383 | 7.383 | |
| HAU | 1 | 7.383 | 7.383 | 7.383 | |
| HAY | 1 | 1.843 | 1.843 | 1.843 | |
| HAZ | 1 | 1.650 | 1.650 | 1.650 | |
| HBD | 1 | 5.108 | 5.108 | 5.108 | |
| HBDA | 1 | 4.846 | 4.846 | 4.846 | |
| ZAE | H | 1 | 6.785 | 6.785 | 6.785 | |
| H12 | 3 | 2.572 | 2.708 | 2.648 | 0.069 |
| HA | 3 | 3.982 | 4.444 | 4.228 | 0.233 |
| HB2 | 3 | 2.978 | 3.141 | 3.050 | 0.083 |
| HB3 | 3 | 3.253 | 3.775 | 3.468 | 0.273 |
| HD1 | 1 | 7.304 | 7.304 | 7.304 | |
| HE1 | 1 | 7.254 | 7.254 | 7.254 | |
| HZ | 1 | 7.138 | 7.138 | 7.138 | |
| C | 1 | 176.702 | 176.702 | 176.702 | |
| C10 | 3 | 33.680 | 34.758 | 34.300 | 0.557 |
| CA | 3 | 64.487 | 66.007 | 65.209 | 0.763 |
| CB | 3 | 38.659 | 39.435 | 39.087 | 0.394 |
| CD1 | 1 | 132.420 | 132.420 | 132.420 | |
| CE1 | 1 | 130.820 | 130.820 | 130.820 | |
| CZ | 1 | 129.180 | 129.180 | 129.180 | |
| N | 1 | 110.610 | 110.610 | 110.610 | |
| ZBR | H2 | 1 | 6.70 | 6.70 | 6.700 | |
| H4 | 1 | 6.97 | 6.97 | 6.970 | |
| H6 | 1 | 6.60 | 6.60 | 6.600 | |
| H7 | 1 | 3.55 | 3.55 | 3.550 | |
| H7A | 1 | 3.71 | 3.71 | 3.710 | |
| H8 | 1 | 3.52 | 3.52 | 3.520 | |
| H8A | 1 | 3.64 | 3.64 | 3.640 | |
| H9 | 1 | 3.81 | 3.81 | 3.810 | |
| H9A | 1 | 3.51 | 3.51 | 3.510 | |
| ZNH | HAB | 1 | 7.8800 | 7.8800 | 7.880 | |
| HAC | 1 | 8.4900 | 8.4900 | 8.490 | |
| HBC1 | 1 | 6.0000 | 6.0000 | 6.000 | |
| HHA | 1 | 10.0000 | 10.0000 | 10.000 | |
| HHC | 1 | 9.7800 | 9.7800 | 9.780 | |
| HHD | 1 | 9.7700 | 9.7700 | 9.770 | |
| HMC1 | 1 | 2.9600 | 2.9600 | 2.960 | |
| HMC3 | 1 | 2.9600 | 2.9600 | 2.960 | |
| HMD1 | 1 | 3.1100 | 3.1100 | 3.110 | |
| HMD2 | 1 | 3.1100 | 3.1100 | 3.110 | |
| HMD3 | 1 | 3.1100 | 3.1100 | 3.110 | |
| ZTI | H1 | 1 | 8.195 | 8.195 | 8.195 | |
| H2 | 1 | 7.575 | 7.575 | 7.575 | |
| H31 | 1 | 7.066 | 7.066 | 7.066 | |
| H4 | 1 | 7.497 | 7.497 | 7.497 | |
| H7 | 1 | 7.099 | 7.099 | 7.099 | |
| ZTR | H | 4 | 7.26 | 8.20 | 7.573 | 0.427 |
| H21 | 4 | 2.79 | 4.45 | 3.858 | 0.743 |
| H22 | 4 | 3.74 | 4.54 | 4.170 | 0.332 |
| H5 | 2 | 7.07 | 7.07 | 7.070 | 0.000 |
| H6 | 4 | 7.07 | 7.25 | 7.143 | 0.088 |
| H7 | 4 | 7.00 | 7.29 | 7.108 | 0.126 |
| H8 | 4 | 7.00 | 7.29 | 7.108 | 0.126 |
| H91 | 4 | 3.04 | 3.69 | 3.365 | 0.294 |
| H92 | 4 | 3.18 | 3.81 | 3.575 | 0.273 |
| C2 | 2 | 40.90 | 41.58 | 41.240 | 0.481 |
| C9 | 2 | 38.2 | 38.2 | 38.200 | 0.000 |
| CA | 2 | 41.3 | 41.5 | 41.400 | 0.141 |
| CD | 2 | 38.1 | 38.5 | 38.300 | 0.283 |
| N | 3 | 115.80 | 122.2 | 120.033 | 3.667 |