data_16387_sparta save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type "single" loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value 1 1 . 1 1 2 2 E N N 2 121.100 125.986 -4.886 2 1 . 1 1 2 2 E HA H 2 5.260 5.145 0.115 3 1 . 1 1 2 2 E C C 2 174.300 175.410 -1.110 4 1 . 1 1 2 2 E CA C 2 54.300 54.838 -0.538 5 1 . 1 1 2 2 E CB C 2 32.400 32.598 -0.198 6 1 . 1 1 2 2 E H H 2 8.720 8.320 0.400 7 1 . 1 1 3 3 M N N 3 122.600 121.670 0.930 8 1 . 1 1 3 3 M HA H 3 5.120 4.920 0.200 9 1 . 1 1 3 3 M C C 3 172.600 173.967 -1.367 10 1 . 1 1 3 3 M CA C 3 54.600 54.406 0.194 11 1 . 1 1 3 3 M CB C 3 37.000 35.723 1.277 12 1 . 1 1 3 3 M H H 3 8.990 8.747 0.243 13 1 . 1 1 4 4 D N N 4 126.300 125.936 0.364 14 1 . 1 1 4 4 D HA H 4 5.650 5.247 0.403 15 1 . 1 1 4 4 D C C 4 175.000 174.911 0.089 16 1 . 1 1 4 4 D CA C 4 52.600 53.582 -0.982 17 1 . 1 1 4 4 D CB C 4 41.800 41.445 0.355 18 1 . 1 1 4 4 D H H 4 8.810 8.940 -0.130 19 1 . 1 1 5 5 I N N 5 124.600 126.112 -1.512 20 1 . 1 1 5 5 I HA H 5 4.470 4.547 -0.077 21 1 . 1 1 5 5 I C C 5 173.600 174.739 -1.139 22 1 . 1 1 5 5 I CA C 5 60.500 60.468 0.032 23 1 . 1 1 5 5 I CB C 5 41.100 37.961 3.139 24 1 . 1 1 5 5 I H H 5 9.520 9.382 0.138 25 1 . 1 1 6 6 R N N 6 127.500 127.676 -0.176 26 1 . 1 1 6 6 R HA H 6 5.410 5.227 0.183 27 1 . 1 1 6 6 R C C 6 175.300 174.738 0.562 28 1 . 1 1 6 6 R CA C 6 54.400 55.102 -0.702 29 1 . 1 1 6 6 R CB C 6 32.500 30.588 1.912 30 1 . 1 1 6 6 R H H 6 8.970 9.358 -0.388 31 1 . 1 1 7 7 F N N 7 125.400 124.585 0.815 32 1 . 1 1 7 7 F HA H 7 5.720 4.976 0.744 33 1 . 1 1 7 7 F C C 7 174.800 174.872 -0.072 34 1 . 1 1 7 7 F CA C 7 56.000 57.838 -1.838 35 1 . 1 1 7 7 F CB C 7 42.300 40.272 2.028 36 1 . 1 1 7 7 F H H 7 9.530 9.214 0.316 37 1 . 1 1 8 8 R N N 8 121.100 124.298 -3.198 38 1 . 1 1 8 8 R HA H 8 5.700 5.467 0.233 39 1 . 1 1 8 8 R C C 8 175.400 175.428 -0.028 40 1 . 1 1 8 8 R CA C 8 54.500 54.617 -0.117 41 1 . 1 1 8 8 R CB C 8 33.800 33.322 0.478 42 1 . 1 1 8 8 R H H 8 8.770 9.317 -0.547 43 1 . 1 1 9 9 G N N 9 111.500 113.127 -1.627 44 1 . 1 1 9 9 G C C 9 171.200 173.473 -2.273 45 1 . 1 1 9 9 G CA C 9 45.200 45.050 0.150 46 1 . 1 1 9 9 G H H 9 8.630 8.321 0.309 47 1 . 1 1 10 10 D N N 10 117.300 117.377 -0.077 48 1 . 1 1 10 10 D HA H 10 4.710 4.809 -0.099 49 1 . 1 1 10 10 D C C 10 175.300 175.926 -0.626 50 1 . 1 1 10 10 D CA C 10 53.400 55.051 -1.651 51 1 . 1 1 10 10 D CB C 10 41.400 41.658 -0.258 52 1 . 1 1 10 10 D H H 10 8.230 8.616 -0.386 53 1 . 1 1 11 11 D N N 11 119.000 117.342 1.658 54 1 . 1 1 11 11 D HA H 11 4.690 4.888 -0.198 55 1 . 1 1 11 11 D C C 11 175.500 176.225 -0.725 56 1 . 1 1 11 11 D CA C 11 52.600 52.924 -0.324 57 1 . 1 1 11 11 D CB C 11 41.500 42.253 -0.753 58 1 . 1 1 11 11 D H H 11 7.400 7.979 -0.579 59 1 . 1 1 12 12 L N N 12 125.800 122.382 3.418 60 1 . 1 1 12 12 L HA H 12 3.850 4.359 -0.509 61 1 . 1 1 12 12 L C C 12 179.100 178.932 0.168 62 1 . 1 1 12 12 L CA C 12 57.800 58.494 -0.694 63 1 . 1 1 12 12 L CB C 12 41.700 41.223 0.477 64 1 . 1 1 12 12 L H H 12 8.520 8.652 -0.132 65 1 . 1 1 13 13 E N N 13 119.800 118.958 0.842 66 1 . 1 1 13 13 E HA H 13 3.980 3.978 0.002 67 1 . 1 1 13 13 E C C 13 178.600 178.938 -0.338 68 1 . 1 1 13 13 E CA C 13 59.300 59.584 -0.284 69 1 . 1 1 13 13 E CB C 13 29.100 29.145 -0.045 70 1 . 1 1 13 13 E H H 13 8.140 8.414 -0.274 71 1 . 1 1 14 14 A N N 14 122.200 122.696 -0.496 72 1 . 1 1 14 14 A HA H 14 3.380 3.200 0.180 73 1 . 1 1 14 14 A C C 14 179.300 179.091 0.209 74 1 . 1 1 14 14 A CA C 14 54.400 54.451 -0.051 75 1 . 1 1 14 14 A CB C 14 18.700 18.061 0.639 76 1 . 1 1 14 14 A H H 14 7.460 7.832 -0.372 77 1 . 1 1 15 15 F N N 15 115.400 115.287 0.113 78 1 . 1 1 15 15 F HA H 15 3.850 4.025 -0.175 79 1 . 1 1 15 15 F C C 15 177.000 177.889 -0.889 80 1 . 1 1 15 15 F CA C 15 57.700 61.781 -4.081 81 1 . 1 1 15 15 F CB C 15 37.500 38.266 -0.766 82 1 . 1 1 15 15 F H H 15 7.380 7.611 -0.231 83 1 . 1 1 16 16 E N N 16 118.800 119.398 -0.598 84 1 . 1 1 16 16 E HA H 16 3.660 3.887 -0.227 85 1 . 1 1 16 16 E C C 16 178.700 179.091 -0.391 86 1 . 1 1 16 16 E CA C 16 59.800 59.621 0.179 87 1 . 1 1 16 16 E CB C 16 29.100 29.148 -0.048 88 1 . 1 1 16 16 E H H 16 7.990 8.330 -0.340 89 1 . 1 1 17 17 K N N 17 118.200 118.142 0.058 90 1 . 1 1 17 17 K HA H 17 3.780 3.994 -0.214 91 1 . 1 1 17 17 K C C 17 179.000 178.755 0.245 92 1 . 1 1 17 17 K CA C 17 59.600 59.322 0.278 93 1 . 1 1 17 17 K CB C 17 32.400 32.550 -0.150 94 1 . 1 1 17 17 K H H 17 7.550 8.030 -0.480 95 1 . 1 1 18 18 A N N 18 122.400 121.962 0.438 96 1 . 1 1 18 18 A HA H 18 3.890 3.962 -0.072 97 1 . 1 1 18 18 A C C 18 178.900 179.437 -0.537 98 1 . 1 1 18 18 A CA C 18 54.800 54.862 -0.062 99 1 . 1 1 18 18 A CB C 18 17.100 17.713 -0.613 100 1 . 1 1 18 18 A H H 18 8.060 7.370 0.690 101 1 . 1 1 19 19 L N N 19 118.700 119.074 -0.374 102 1 . 1 1 19 19 L HA H 19 3.690 3.940 -0.250 103 1 . 1 1 19 19 L C C 19 177.700 178.371 -0.671 104 1 . 1 1 19 19 L CA C 19 57.900 57.499 0.401 105 1 . 1 1 19 19 L CB C 19 41.700 41.522 0.178 106 1 . 1 1 19 19 L H H 19 8.280 7.834 0.446 107 1 . 1 1 20 20 K N N 20 116.600 118.428 -1.828 108 1 . 1 1 20 20 K HA H 20 3.780 3.863 -0.083 109 1 . 1 1 20 20 K C C 20 179.700 178.932 0.768 110 1 . 1 1 20 20 K CA C 20 60.000 59.018 0.982 111 1 . 1 1 20 20 K CB C 20 32.400 31.891 0.509 112 1 . 1 1 20 20 K H H 20 7.760 7.961 -0.201 113 1 . 1 1 21 21 E N N 21 118.700 119.662 -0.962 114 1 . 1 1 21 21 E HA H 21 4.300 4.037 0.263 115 1 . 1 1 21 21 E C C 21 178.500 179.662 -1.162 116 1 . 1 1 21 21 E CA C 21 58.400 59.580 -1.180 117 1 . 1 1 21 21 E CB C 21 29.100 29.279 -0.179 118 1 . 1 1 21 21 E H H 21 7.750 8.083 -0.333 119 1 . 1 1 22 22 M N N 22 119.100 119.340 -0.240 120 1 . 1 1 22 22 M HA H 22 4.390 4.200 0.190 121 1 . 1 1 22 22 M C C 22 178.800 178.666 0.134 122 1 . 1 1 22 22 M CA C 22 57.300 58.437 -1.137 123 1 . 1 1 22 22 M CB C 22 31.200 32.836 -1.636 124 1 . 1 1 22 22 M H H 22 8.300 8.000 0.300 125 1 . 1 1 23 23 I N N 23 120.200 119.176 1.024 126 1 . 1 1 23 23 I HA H 23 3.550 3.632 -0.082 127 1 . 1 1 23 23 I C C 23 177.600 177.769 -0.169 128 1 . 1 1 23 23 I CA C 23 66.100 65.239 0.861 129 1 . 1 1 23 23 I CB C 23 37.700 37.792 -0.092 130 1 . 1 1 23 23 I H H 23 8.460 8.252 0.208 131 1 . 1 1 24 24 R N N 24 120.200 120.923 -0.723 132 1 . 1 1 24 24 R HA H 24 3.890 3.930 -0.040 133 1 . 1 1 24 24 R C C 24 179.400 178.865 0.535 134 1 . 1 1 24 24 R CA C 24 59.900 59.930 -0.030 135 1 . 1 1 24 24 R CB C 24 30.200 30.181 0.019 136 1 . 1 1 24 24 R H H 24 7.720 8.234 -0.514 137 1 . 1 1 25 25 Q N N 25 117.100 118.770 -1.670 138 1 . 1 1 25 25 Q HA H 25 3.930 4.072 -0.142 139 1 . 1 1 25 25 Q C C 25 177.600 178.486 -0.886 140 1 . 1 1 25 25 Q CA C 25 58.000 58.726 -0.726 141 1 . 1 1 25 25 Q CB C 25 27.800 28.295 -0.495 142 1 . 1 1 25 25 Q H H 25 8.190 7.877 0.313 143 1 . 1 1 26 26 A N N 26 120.300 122.497 -2.197 144 1 . 1 1 26 26 A HA H 26 3.690 4.361 -0.671 145 1 . 1 1 26 26 A C C 26 179.400 180.051 -0.651 146 1 . 1 1 26 26 A CA C 26 54.200 55.178 -0.978 147 1 . 1 1 26 26 A CB C 26 18.300 18.542 -0.242 148 1 . 1 1 26 26 A H H 26 8.240 8.596 -0.356 149 1 . 1 1 27 27 R N N 27 117.500 117.765 -0.265 150 1 . 1 1 27 27 R HA H 27 4.070 4.118 -0.048 151 1 . 1 1 27 27 R C C 27 178.900 178.012 0.888 152 1 . 1 1 27 27 R CA C 27 58.500 59.400 -0.900 153 1 . 1 1 27 27 R CB C 27 29.700 29.941 -0.241 154 1 . 1 1 27 27 R H H 27 8.080 7.887 0.193 155 1 . 1 1 28 28 K N N 28 119.100 116.932 2.168 156 1 . 1 1 28 28 K HA H 28 4.000 4.105 -0.105 157 1 . 1 1 28 28 K C C 28 176.900 175.869 1.031 158 1 . 1 1 28 28 K CA C 28 58.600 57.597 1.003 159 1 . 1 1 28 28 K CB C 28 32.100 32.602 -0.502 160 1 . 1 1 28 28 K H H 28 7.520 7.744 -0.224 161 1 . 1 1 29 29 F N N 29 114.500 118.537 -4.037 162 1 . 1 1 29 29 F HA H 29 4.930 5.001 -0.071 163 1 . 1 1 29 29 F C C 29 173.600 174.981 -1.381 164 1 . 1 1 29 29 F CA C 29 55.800 56.566 -0.766 165 1 . 1 1 29 29 F CB C 29 39.000 41.287 -2.287 166 1 . 1 1 29 29 F H H 29 7.010 7.738 -0.728 167 1 . 1 1 30 30 A N N 30 121.600 125.426 -3.826 168 1 . 1 1 30 30 A HA H 30 4.130 4.333 -0.203 169 1 . 1 1 30 30 A C C 30 176.700 176.326 0.374 170 1 . 1 1 30 30 A CA C 30 52.900 51.731 1.169 171 1 . 1 1 30 30 A CB C 30 17.000 17.265 -0.265 172 1 . 1 1 30 30 A H H 30 7.830 8.852 -1.022 173 1 . 1 1 31 31 G N N 31 105.400 108.021 -2.621 174 1 . 1 1 31 31 G C C 31 173.100 171.778 1.322 175 1 . 1 1 31 31 G CA C 31 45.100 44.557 0.543 176 1 . 1 1 31 31 G H H 31 7.950 8.634 -0.684 177 1 . 1 1 32 32 T N N 32 115.700 120.392 -4.692 178 1 . 1 1 32 32 T HA H 32 4.580 4.737 -0.157 179 1 . 1 1 32 32 T C C 32 173.100 174.344 -1.244 180 1 . 1 1 32 32 T CA C 32 61.900 63.396 -1.496 181 1 . 1 1 32 32 T CB C 32 70.500 69.354 1.146 182 1 . 1 1 32 32 T H H 32 8.220 9.168 -0.948 183 1 . 1 1 33 33 V N N 33 125.300 128.567 -3.267 184 1 . 1 1 33 33 V HA H 33 5.150 4.586 0.564 185 1 . 1 1 33 33 V C C 33 175.300 175.824 -0.524 186 1 . 1 1 33 33 V CA C 33 60.800 62.123 -1.323 187 1 . 1 1 33 33 V CB C 33 34.300 31.817 2.483 188 1 . 1 1 33 33 V H H 33 8.610 8.921 -0.311 189 1 . 1 1 34 34 T N N 34 120.200 118.383 1.817 190 1 . 1 1 34 34 T HA H 34 4.670 5.381 -0.711 191 1 . 1 1 34 34 T CA C 34 60.200 59.243 0.957 192 1 . 1 1 34 34 T CB C 34 71.600 71.835 -0.235 193 1 . 1 1 34 34 T H H 34 8.890 9.121 -0.231 194 1 . 1 1 35 35 Y N N 35 118.100 118.230 -0.130 195 1 . 1 1 35 35 Y HA H 35 5.720 5.857 -0.137 196 1 . 1 1 35 35 Y C C 35 174.400 173.154 1.246 197 1 . 1 1 35 35 Y CA C 35 56.200 56.183 0.017 198 1 . 1 1 35 35 Y CB C 35 41.800 41.236 0.564 199 1 . 1 1 35 35 Y H H 35 8.360 8.678 -0.318 200 1 . 1 1 36 36 T N N 36 115.200 112.961 2.239 201 1 . 1 1 36 36 T HA H 36 4.400 5.144 -0.744 202 1 . 1 1 36 36 T CA C 36 60.200 60.678 -0.478 203 1 . 1 1 36 36 T CB C 36 71.800 71.534 0.266 204 1 . 1 1 36 36 T H H 36 9.020 9.072 -0.052 205 1 . 1 1 37 37 L N N 37 129.300 127.761 1.539 206 1 . 1 1 37 37 L HA H 37 5.020 4.944 0.076 207 1 . 1 1 37 37 L C C 37 174.900 174.925 -0.025 208 1 . 1 1 37 37 L CA C 37 54.400 53.858 0.542 209 1 . 1 1 37 37 L CB C 37 43.800 43.893 -0.093 210 1 . 1 1 37 37 L H H 37 8.850 9.067 -0.217 211 1 . 1 1 38 38 D N N 38 127.200 127.520 -0.320 212 1 . 1 1 38 38 D HA H 38 4.850 4.972 -0.122 213 1 . 1 1 38 38 D CA C 38 53.000 52.600 0.400 214 1 . 1 1 38 38 D CB C 38 42.300 42.260 0.040 215 1 . 1 1 38 38 D H H 38 8.740 8.692 0.048 216 1 . 1 1 39 39 G N N 39 114.000 115.971 -1.971 217 1 . 1 1 39 39 G C C 39 174.000 174.065 -0.065 218 1 . 1 1 39 39 G CA C 39 47.400 47.336 0.064 219 1 . 1 1 39 39 G H H 39 8.700 8.890 -0.190 220 1 . 1 1 40 40 N N N 40 124.400 124.395 0.005 221 1 . 1 1 40 40 N HA H 40 5.070 4.915 0.155 222 1 . 1 1 40 40 N C C 40 173.100 173.624 -0.524 223 1 . 1 1 40 40 N CA C 40 53.200 51.930 1.270 224 1 . 1 1 40 40 N CB C 40 39.300 38.260 1.040 225 1 . 1 1 40 40 N H H 40 8.740 8.731 0.009 226 1 . 1 1 41 41 D N N 41 118.500 123.997 -5.497 227 1 . 1 1 41 41 D HA H 41 5.410 5.160 0.250 228 1 . 1 1 41 41 D C C 41 173.600 173.894 -0.294 229 1 . 1 1 41 41 D CA C 41 53.700 54.308 -0.608 230 1 . 1 1 41 41 D CB C 41 43.800 44.182 -0.382 231 1 . 1 1 41 41 D H H 41 7.980 8.060 -0.080 232 1 . 1 1 42 42 L N N 42 125.100 127.981 -2.881 233 1 . 1 1 42 42 L HA H 42 4.960 5.112 -0.152 234 1 . 1 1 42 42 L C C 42 173.600 175.149 -1.549 235 1 . 1 1 42 42 L CA C 42 53.400 53.825 -0.425 236 1 . 1 1 42 42 L CB C 42 43.700 44.522 -0.822 237 1 . 1 1 42 42 L H H 42 8.520 9.533 -1.013 238 1 . 1 1 43 43 E N N 43 127.800 126.623 1.177 239 1 . 1 1 43 43 E HA H 43 5.280 4.754 0.526 240 1 . 1 1 43 43 E C C 43 174.900 175.386 -0.486 241 1 . 1 1 43 43 E CA C 43 54.500 56.256 -1.756 242 1 . 1 1 43 43 E CB C 43 32.000 30.370 1.630 243 1 . 1 1 43 43 E H H 43 8.990 9.027 -0.037 244 1 . 1 1 44 44 I N N 44 126.300 127.068 -0.768 245 1 . 1 1 44 44 I HA H 44 4.760 4.915 -0.155 246 1 . 1 1 44 44 I C C 44 173.800 174.349 -0.549 247 1 . 1 1 44 44 I CA C 44 60.000 60.579 -0.579 248 1 . 1 1 44 44 I CB C 44 41.200 38.157 3.043 249 1 . 1 1 44 44 I H H 44 9.590 9.244 0.346 250 1 . 1 1 45 45 R N N 45 127.800 128.726 -0.926 251 1 . 1 1 45 45 R HA H 45 5.250 5.034 0.216 252 1 . 1 1 45 45 R C C 45 175.300 174.617 0.683 253 1 . 1 1 45 45 R CA C 45 55.000 55.399 -0.399 254 1 . 1 1 45 45 R CB C 45 31.700 31.702 -0.002 255 1 . 1 1 45 45 R H H 45 9.130 9.380 -0.250 256 1 . 1 1 46 46 I N N 46 125.800 128.199 -2.399 257 1 . 1 1 46 46 I HA H 46 5.150 4.712 0.438 258 1 . 1 1 46 46 I C C 46 175.600 175.305 0.295 259 1 . 1 1 46 46 I CA C 46 60.100 60.130 -0.030 260 1 . 1 1 46 46 I CB C 46 39.900 38.029 1.871 261 1 . 1 1 46 46 I H H 46 9.180 8.963 0.217 262 1 . 1 1 47 47 T N N 47 118.800 123.104 -4.304 263 1 . 1 1 47 47 T HA H 47 5.010 4.672 0.338 264 1 . 1 1 47 47 T C C 47 174.300 175.407 -1.107 265 1 . 1 1 47 47 T CA C 47 60.100 63.043 -2.943 266 1 . 1 1 47 47 T CB C 47 70.900 68.966 1.934 267 1 . 1 1 47 47 T H H 47 9.020 9.031 -0.011 268 1 . 1 1 48 48 G N N 48 109.000 114.591 -5.591 269 1 . 1 1 48 48 G C C 48 174.700 173.795 0.905 270 1 . 1 1 48 48 G CA C 48 46.200 46.768 -0.568 271 1 . 1 1 48 48 G H H 48 8.350 8.826 -0.476 272 1 . 1 1 49 49 V N N 49 114.200 113.590 0.610 273 1 . 1 1 49 49 V HA H 49 4.260 4.844 -0.584 274 1 . 1 1 49 49 V CA C 49 58.200 58.067 0.133 275 1 . 1 1 49 49 V CB C 49 32.500 34.557 -2.057 276 1 . 1 1 49 49 V H H 49 7.760 7.602 0.158 277 1 . 1 1 50 50 P HA H 50 4.580 4.694 -0.114 278 1 . 1 1 50 50 P C C 50 177.200 178.001 -0.801 279 1 . 1 1 50 50 P CA C 50 61.800 62.127 -0.327 280 1 . 1 1 50 50 P CB C 50 32.500 32.647 -0.147 281 1 . 1 1 51 51 E N N 51 123.400 123.133 0.267 282 1 . 1 1 51 51 E HA H 51 4.000 3.986 0.014 283 1 . 1 1 51 51 E C C 51 178.500 178.777 -0.277 284 1 . 1 1 51 51 E CA C 51 59.500 59.209 0.291 285 1 . 1 1 51 51 E CB C 51 29.300 29.012 0.288 286 1 . 1 1 51 51 E H H 51 8.890 8.618 0.272 287 1 . 1 1 52 52 Q N N 52 115.200 119.327 -4.127 288 1 . 1 1 52 52 Q HA H 52 4.100 4.064 0.036 289 1 . 1 1 52 52 Q C C 52 177.300 177.986 -0.686 290 1 . 1 1 52 52 Q CA C 52 58.600 58.564 0.036 291 1 . 1 1 52 52 Q CB C 52 27.700 28.357 -0.657 292 1 . 1 1 52 52 Q H H 52 8.910 8.299 0.611 293 1 . 1 1 53 53 V N N 53 114.900 120.817 -5.917 294 1 . 1 1 53 53 V HA H 53 4.120 3.512 0.608 295 1 . 1 1 53 53 V C C 53 176.100 177.483 -1.383 296 1 . 1 1 53 53 V CA C 53 62.100 66.415 -4.315 297 1 . 1 1 53 53 V CB C 53 31.900 30.919 0.981 298 1 . 1 1 53 53 V H H 53 7.080 7.681 -0.601 299 1 . 1 1 54 54 R N N 54 121.500 120.175 1.325 300 1 . 1 1 54 54 R HA H 54 3.620 3.879 -0.259 301 1 . 1 1 54 54 R C C 54 177.100 178.966 -1.866 302 1 . 1 1 54 54 R CA C 54 60.400 59.438 0.962 303 1 . 1 1 54 54 R H H 54 7.510 8.281 -0.771 304 1 . 1 1 55 55 K N N 55 116.800 118.322 -1.522 305 1 . 1 1 55 55 K HA H 55 3.890 4.006 -0.116 306 1 . 1 1 55 55 K C C 55 176.000 179.746 -3.746 307 1 . 1 1 55 55 K CA C 55 59.600 59.742 -0.142 308 1 . 1 1 55 55 K CB C 55 31.800 32.334 -0.534 309 1 . 1 1 55 55 K H H 55 8.170 7.391 0.779 310 1 . 1 1 56 56 E N N 56 120.200 120.042 0.158 311 1 . 1 1 56 56 E HA H 56 4.050 4.013 0.037 312 1 . 1 1 56 56 E CA C 56 59.100 58.928 0.172 313 1 . 1 1 56 56 E CB C 56 29.200 29.507 -0.307 314 1 . 1 1 56 56 E H H 56 7.600 8.085 -0.485 315 1 . 1 1 57 57 L N N 57 120.200 120.257 -0.057 316 1 . 1 1 57 57 L HA H 57 3.970 4.007 -0.037 317 1 . 1 1 57 57 L C C 57 178.300 178.544 -0.244 318 1 . 1 1 57 57 L CA C 57 57.700 57.621 0.079 319 1 . 1 1 57 57 L CB C 57 42.000 41.746 0.254 320 1 . 1 1 57 57 L H H 57 7.980 8.265 -0.285 321 1 . 1 1 58 58 A N N 58 120.600 121.391 -0.791 322 1 . 1 1 58 58 A HA H 58 3.400 3.608 -0.208 323 1 . 1 1 58 58 A C C 58 178.600 179.264 -0.664 324 1 . 1 1 58 58 A CA C 58 55.200 55.195 0.005 325 1 . 1 1 58 58 A CB C 58 17.600 17.925 -0.325 326 1 . 1 1 58 58 A H H 58 7.820 8.277 -0.457 327 1 . 1 1 59 59 K N N 59 116.600 118.040 -1.440 328 1 . 1 1 59 59 K HA H 59 3.990 4.232 -0.242 329 1 . 1 1 59 59 K C C 59 179.900 177.993 1.907 330 1 . 1 1 59 59 K CA C 59 59.400 59.235 0.165 331 1 . 1 1 59 59 K CB C 59 32.000 32.061 -0.061 332 1 . 1 1 59 59 K H H 59 7.630 7.787 -0.157 333 1 . 1 1 60 60 E N N 60 120.700 118.510 2.190 334 1 . 1 1 60 60 E HA H 60 4.390 4.105 0.285 335 1 . 1 1 60 60 E C C 60 178.100 178.650 -0.550 336 1 . 1 1 60 60 E CA C 60 58.100 58.902 -0.802 337 1 . 1 1 60 60 E CB C 60 28.800 29.109 -0.309 338 1 . 1 1 60 60 E H H 60 7.950 7.686 0.264 339 1 . 1 1 61 61 A N N 61 122.400 122.203 0.197 340 1 . 1 1 61 61 A HA H 61 4.160 4.298 -0.138 341 1 . 1 1 61 61 A C C 61 179.100 179.955 -0.855 342 1 . 1 1 61 61 A CA C 61 56.000 54.973 1.027 343 1 . 1 1 61 61 A CB C 61 17.300 18.194 -0.894 344 1 . 1 1 61 61 A H H 61 8.300 8.247 0.053 345 1 . 1 1 62 62 E N N 62 115.600 117.661 -2.061 346 1 . 1 1 62 62 E HA H 62 4.040 4.000 0.040 347 1 . 1 1 62 62 E C C 62 179.200 179.013 0.187 348 1 . 1 1 62 62 E CA C 62 59.200 59.666 -0.466 349 1 . 1 1 62 62 E CB C 62 29.300 29.308 -0.008 350 1 . 1 1 62 62 E H H 62 8.100 7.940 0.160 351 1 . 1 1 63 63 R N N 63 122.800 120.607 2.193 352 1 . 1 1 63 63 R HA H 63 4.040 4.060 -0.020 353 1 . 1 1 63 63 R C C 63 179.100 178.928 0.172 354 1 . 1 1 63 63 R CA C 63 59.600 58.912 0.688 355 1 . 1 1 63 63 R CB C 63 29.800 29.763 0.037 356 1 . 1 1 63 63 R H H 63 8.250 7.652 0.598 357 1 . 1 1 64 64 L N N 64 120.800 120.114 0.686 358 1 . 1 1 64 64 L HA H 64 3.870 4.026 -0.156 359 1 . 1 1 64 64 L C C 64 178.200 178.956 -0.756 360 1 . 1 1 64 64 L CA C 64 57.500 58.070 -0.570 361 1 . 1 1 64 64 L CB C 64 42.300 41.724 0.576 362 1 . 1 1 64 64 L H H 64 8.460 8.597 -0.137 363 1 . 1 1 65 65 A N N 65 120.200 120.992 -0.792 364 1 . 1 1 65 65 A HA H 65 4.050 4.165 -0.115 365 1 . 1 1 65 65 A C C 65 179.500 180.265 -0.765 366 1 . 1 1 65 65 A CA C 65 55.200 54.896 0.304 367 1 . 1 1 65 65 A CB C 65 17.900 18.355 -0.455 368 1 . 1 1 65 65 A H H 65 8.190 8.505 -0.315 369 1 . 1 1 66 66 K N N 66 116.500 117.770 -1.270 370 1 . 1 1 66 66 K HA H 66 4.190 4.116 0.074 371 1 . 1 1 66 66 K C C 66 178.800 179.342 -0.542 372 1 . 1 1 66 66 K CA C 66 58.900 59.344 -0.444 373 1 . 1 1 66 66 K CB C 66 32.300 32.652 -0.352 374 1 . 1 1 66 66 K H H 66 7.700 7.810 -0.110 375 1 . 1 1 67 67 E N N 67 120.200 118.901 1.299 376 1 . 1 1 67 67 E HA H 67 3.840 3.926 -0.086 377 1 . 1 1 67 67 E C C 67 178.000 177.938 0.062 378 1 . 1 1 67 67 E CA C 67 59.100 59.052 0.048 379 1 . 1 1 67 67 E CB C 67 29.300 29.075 0.225 380 1 . 1 1 67 67 E H H 67 8.270 8.087 0.183 381 1 . 1 1 68 68 F N N 68 113.400 116.411 -3.011 382 1 . 1 1 68 68 F HA H 68 4.760 4.577 0.183 383 1 . 1 1 68 68 F C C 68 174.400 175.011 -0.611 384 1 . 1 1 68 68 F CA C 68 56.300 57.375 -1.075 385 1 . 1 1 68 68 F CB C 68 39.400 39.224 0.176 386 1 . 1 1 68 68 F H H 68 7.800 7.536 0.264 387 1 . 1 1 69 69 N N N 69 118.200 117.408 0.792 388 1 . 1 1 69 69 N HA H 69 4.510 4.334 0.176 389 1 . 1 1 69 69 N CA C 69 54.200 54.600 -0.400 390 1 . 1 1 69 69 N CB C 69 37.000 38.082 -1.082 391 1 . 1 1 69 69 N H H 69 7.950 8.165 -0.215 392 1 . 1 1 70 70 I N N 70 113.900 116.551 -2.651 393 1 . 1 1 70 70 I HA H 70 4.950 4.343 0.607 394 1 . 1 1 70 70 I CA C 70 59.800 59.640 0.160 395 1 . 1 1 70 70 I CB C 70 40.000 39.716 0.284 396 1 . 1 1 70 70 I H H 70 8.480 7.868 0.612 397 1 . 1 1 71 71 T N N 71 113.600 118.508 -4.908 398 1 . 1 1 71 71 T HA H 71 4.820 4.799 0.021 399 1 . 1 1 71 71 T C C 71 173.500 173.641 -0.141 400 1 . 1 1 71 71 T CA C 71 61.500 62.383 -0.883 401 1 . 1 1 71 71 T CB C 71 71.200 70.225 0.975 402 1 . 1 1 71 71 T H H 71 8.520 8.860 -0.340 403 1 . 1 1 72 72 V N N 72 122.600 125.453 -2.853 404 1 . 1 1 72 72 V HA H 72 5.330 4.910 0.420 405 1 . 1 1 72 72 V C C 72 173.200 173.994 -0.794 406 1 . 1 1 72 72 V CA C 72 59.200 60.233 -1.033 407 1 . 1 1 72 72 V CB C 72 35.800 34.827 0.973 408 1 . 1 1 72 72 V H H 72 8.720 8.616 0.104 409 1 . 1 1 73 73 T N N 73 119.300 120.895 -1.595 410 1 . 1 1 73 73 T HA H 73 4.410 5.236 -0.826 411 1 . 1 1 73 73 T CA C 73 60.100 60.260 -0.160 412 1 . 1 1 73 73 T CB C 73 71.800 71.108 0.692 413 1 . 1 1 73 73 T H H 73 8.430 8.903 -0.473 414 1 . 1 1 74 74 Y N N 74 118.100 120.474 -2.374 415 1 . 1 1 74 74 Y HA H 74 5.530 6.105 -0.575 416 1 . 1 1 74 74 Y CA C 74 55.900 55.415 0.485 417 1 . 1 1 74 74 Y CB C 74 41.600 41.171 0.429 418 1 . 1 1 74 74 Y H H 74 8.120 8.468 -0.348 419 1 . 1 1 75 75 T N N 75 115.000 120.399 -5.399 420 1 . 1 1 75 75 T HA H 75 4.590 4.860 -0.270 421 1 . 1 1 75 75 T CA C 75 60.700 62.074 -1.374 422 1 . 1 1 75 75 T CB C 75 71.700 69.759 1.941 423 1 . 1 1 75 75 T H H 75 8.810 9.222 -0.412 424 1 . 1 1 76 76 I N N 76 124.400 128.753 -4.353 425 1 . 1 1 76 76 I HA H 76 4.800 4.463 0.337 426 1 . 1 1 76 76 I C C 76 175.300 175.299 0.001 427 1 . 1 1 76 76 I CA C 76 59.900 61.070 -1.170 428 1 . 1 1 76 76 I CB C 76 39.500 38.029 1.471 429 1 . 1 1 76 76 I H H 76 8.650 9.050 -0.400 430 1 . 1 1 77 77 R N N 77 125.900 127.920 -2.020 431 1 . 1 1 77 77 R HA H 77 4.570 4.631 -0.061 432 1 . 1 1 77 77 R CA C 77 55.100 55.916 -0.816 433 1 . 1 1 77 77 R CB C 77 32.500 30.674 1.826 434 1 . 1 1 77 77 R H H 77 8.680 8.832 -0.152 435 1 . 1 1 78 78 L N N 78 124.400 126.789 -2.389 436 1 . 1 1 78 78 L HA H 78 4.320 4.420 -0.100 437 1 . 1 1 78 78 L C C 78 177.000 176.525 0.475 438 1 . 1 1 78 78 L CA C 78 55.200 54.549 0.651 439 1 . 1 1 78 78 L CB C 78 42.200 42.254 -0.054 440 1 . 1 1 78 78 L H H 78 8.500 8.777 -0.277 441 1 . 1 1 79 79 E N N 79 121.300 125.367 -4.067 442 1 . 1 1 79 79 E HA H 79 4.150 4.405 -0.255 443 1 . 1 1 79 79 E C C 79 173.700 176.490 -2.790 444 1 . 1 1 79 79 E CA C 79 55.400 56.992 -1.592 445 1 . 1 1 79 79 E CB C 79 30.100 30.139 -0.039 446 1 . 1 1 79 79 E H H 79 8.310 8.618 -0.308 447 1 . 1 1 80 80 H N N 80 125.300 121.988 3.312 448 1 . 1 1 80 80 H HA H 80 4.580 5.603 -1.023 449 1 . 1 1 80 80 H CA C 80 57.100 53.354 3.746 450 1 . 1 1 80 80 H CB C 80 30.300 32.950 -2.650 451 1 . 1 1 80 80 H H H 80 8.090 8.572 -0.482 452 2 . 1 1 2 2 E N N 2 121.100 118.459 2.641 453 2 . 1 1 2 2 E HA H 2 5.260 5.571 -0.311 454 2 . 1 1 2 2 E C C 2 174.300 175.083 -0.783 455 2 . 1 1 2 2 E CA C 2 54.300 54.834 -0.534 456 2 . 1 1 2 2 E CB C 2 32.400 33.636 -1.236 457 2 . 1 1 2 2 E H H 2 8.720 8.173 0.547 458 2 . 1 1 3 3 M N N 3 122.600 121.626 0.974 459 2 . 1 1 3 3 M HA H 3 5.120 4.893 0.227 460 2 . 1 1 3 3 M C C 3 172.600 174.236 -1.636 461 2 . 1 1 3 3 M CA C 3 54.600 54.425 0.175 462 2 . 1 1 3 3 M CB C 3 37.000 35.678 1.322 463 2 . 1 1 3 3 M H H 3 8.990 8.657 0.333 464 2 . 1 1 4 4 D N N 4 126.300 126.810 -0.510 465 2 . 1 1 4 4 D HA H 4 5.650 5.127 0.523 466 2 . 1 1 4 4 D C C 4 175.000 175.261 -0.261 467 2 . 1 1 4 4 D CA C 4 52.600 53.986 -1.386 468 2 . 1 1 4 4 D CB C 4 41.800 41.835 -0.035 469 2 . 1 1 4 4 D H H 4 8.810 8.786 0.024 470 2 . 1 1 5 5 I N N 5 124.600 124.772 -0.172 471 2 . 1 1 5 5 I HA H 5 4.470 5.071 -0.601 472 2 . 1 1 5 5 I C C 5 173.600 175.412 -1.812 473 2 . 1 1 5 5 I CA C 5 60.500 59.382 1.118 474 2 . 1 1 5 5 I CB C 5 41.100 41.058 0.042 475 2 . 1 1 5 5 I H H 5 9.520 9.193 0.327 476 2 . 1 1 6 6 R N N 6 127.500 124.810 2.690 477 2 . 1 1 6 6 R HA H 6 5.410 5.569 -0.159 478 2 . 1 1 6 6 R C C 6 175.300 175.073 0.227 479 2 . 1 1 6 6 R CA C 6 54.400 54.588 -0.188 480 2 . 1 1 6 6 R CB C 6 32.500 32.354 0.146 481 2 . 1 1 6 6 R H H 6 8.970 9.165 -0.195 482 2 . 1 1 7 7 F N N 7 125.400 123.782 1.618 483 2 . 1 1 7 7 F HA H 7 5.720 5.071 0.649 484 2 . 1 1 7 7 F C C 7 174.800 174.898 -0.098 485 2 . 1 1 7 7 F CA C 7 56.000 57.912 -1.912 486 2 . 1 1 7 7 F CB C 7 42.300 40.047 2.253 487 2 . 1 1 7 7 F H H 7 9.530 8.921 0.609 488 2 . 1 1 8 8 R N N 8 121.100 124.851 -3.751 489 2 . 1 1 8 8 R HA H 8 5.700 5.408 0.292 490 2 . 1 1 8 8 R C C 8 175.400 175.330 0.070 491 2 . 1 1 8 8 R CA C 8 54.500 54.670 -0.170 492 2 . 1 1 8 8 R CB C 8 33.800 33.374 0.426 493 2 . 1 1 8 8 R H H 8 8.770 9.336 -0.566 494 2 . 1 1 9 9 G N N 9 111.500 112.723 -1.223 495 2 . 1 1 9 9 G C C 9 171.200 171.054 0.146 496 2 . 1 1 9 9 G CA C 9 45.200 45.889 -0.689 497 2 . 1 1 9 9 G H H 9 8.630 7.967 0.663 498 2 . 1 1 10 10 D N N 10 117.300 120.614 -3.314 499 2 . 1 1 10 10 D HA H 10 4.710 5.070 -0.360 500 2 . 1 1 10 10 D C C 10 175.300 174.338 0.962 501 2 . 1 1 10 10 D CA C 10 53.400 53.069 0.331 502 2 . 1 1 10 10 D CB C 10 41.400 41.822 -0.422 503 2 . 1 1 10 10 D H H 10 8.230 8.634 -0.404 504 2 . 1 1 11 11 D N N 11 119.000 124.692 -5.692 505 2 . 1 1 11 11 D HA H 11 4.690 5.014 -0.324 506 2 . 1 1 11 11 D C C 11 175.500 175.699 -0.199 507 2 . 1 1 11 11 D CA C 11 52.600 54.065 -1.465 508 2 . 1 1 11 11 D CB C 11 41.500 44.738 -3.238 509 2 . 1 1 11 11 D H H 11 7.400 8.260 -0.860 510 2 . 1 1 12 12 L N N 12 125.800 126.665 -0.865 511 2 . 1 1 12 12 L HA H 12 3.850 4.114 -0.264 512 2 . 1 1 12 12 L C C 12 179.100 178.749 0.351 513 2 . 1 1 12 12 L CA C 12 57.800 57.188 0.612 514 2 . 1 1 12 12 L CB C 12 41.700 42.386 -0.686 515 2 . 1 1 12 12 L H H 12 8.520 8.450 0.070 516 2 . 1 1 13 13 E N N 13 119.800 119.153 0.647 517 2 . 1 1 13 13 E HA H 13 3.980 3.970 0.010 518 2 . 1 1 13 13 E C C 13 178.600 179.162 -0.562 519 2 . 1 1 13 13 E CA C 13 59.300 59.423 -0.123 520 2 . 1 1 13 13 E CB C 13 29.100 29.027 0.073 521 2 . 1 1 13 13 E H H 13 8.140 8.164 -0.024 522 2 . 1 1 14 14 A N N 14 122.200 122.614 -0.414 523 2 . 1 1 14 14 A HA H 14 3.380 2.434 0.946 524 2 . 1 1 14 14 A C C 14 179.300 179.072 0.228 525 2 . 1 1 14 14 A CA C 14 54.400 54.095 0.305 526 2 . 1 1 14 14 A CB C 14 18.700 17.756 0.944 527 2 . 1 1 14 14 A H H 14 7.460 7.637 -0.177 528 2 . 1 1 15 15 F N N 15 115.400 119.723 -4.323 529 2 . 1 1 15 15 F HA H 15 3.850 3.960 -0.110 530 2 . 1 1 15 15 F C C 15 177.000 176.907 0.093 531 2 . 1 1 15 15 F CA C 15 57.700 61.006 -3.306 532 2 . 1 1 15 15 F CB C 15 37.500 39.329 -1.829 533 2 . 1 1 15 15 F H H 15 7.380 8.169 -0.789 534 2 . 1 1 16 16 E N N 16 118.800 119.272 -0.472 535 2 . 1 1 16 16 E HA H 16 3.660 3.519 0.141 536 2 . 1 1 16 16 E C C 16 178.700 178.688 0.012 537 2 . 1 1 16 16 E CA C 16 59.800 59.468 0.332 538 2 . 1 1 16 16 E CB C 16 29.100 28.846 0.254 539 2 . 1 1 16 16 E H H 16 7.990 8.054 -0.064 540 2 . 1 1 17 17 K N N 17 118.200 118.436 -0.236 541 2 . 1 1 17 17 K HA H 17 3.780 3.968 -0.188 542 2 . 1 1 17 17 K C C 17 179.000 178.835 0.165 543 2 . 1 1 17 17 K CA C 17 59.600 59.421 0.179 544 2 . 1 1 17 17 K CB C 17 32.400 32.433 -0.033 545 2 . 1 1 17 17 K H H 17 7.550 8.000 -0.450 546 2 . 1 1 18 18 A N N 18 122.400 121.829 0.571 547 2 . 1 1 18 18 A HA H 18 3.890 3.914 -0.024 548 2 . 1 1 18 18 A C C 18 178.900 179.449 -0.549 549 2 . 1 1 18 18 A CA C 18 54.800 54.768 0.032 550 2 . 1 1 18 18 A CB C 18 17.100 17.370 -0.270 551 2 . 1 1 18 18 A H H 18 8.060 7.672 0.388 552 2 . 1 1 19 19 L N N 19 118.700 119.565 -0.865 553 2 . 1 1 19 19 L HA H 19 3.690 3.875 -0.185 554 2 . 1 1 19 19 L C C 19 177.700 177.864 -0.164 555 2 . 1 1 19 19 L CA C 19 57.900 56.929 0.971 556 2 . 1 1 19 19 L CB C 19 41.700 41.169 0.531 557 2 . 1 1 19 19 L H H 19 8.280 7.343 0.937 558 2 . 1 1 20 20 K N N 20 116.600 119.002 -2.402 559 2 . 1 1 20 20 K HA H 20 3.780 3.810 -0.030 560 2 . 1 1 20 20 K C C 20 179.700 178.920 0.780 561 2 . 1 1 20 20 K CA C 20 60.000 59.747 0.253 562 2 . 1 1 20 20 K CB C 20 32.400 32.152 0.248 563 2 . 1 1 20 20 K H H 20 7.760 8.111 -0.351 564 2 . 1 1 21 21 E N N 21 118.700 118.635 0.065 565 2 . 1 1 21 21 E HA H 21 4.300 4.038 0.262 566 2 . 1 1 21 21 E C C 21 178.500 179.606 -1.106 567 2 . 1 1 21 21 E CA C 21 58.400 59.229 -0.829 568 2 . 1 1 21 21 E CB C 21 29.100 29.306 -0.206 569 2 . 1 1 21 21 E H H 21 7.750 8.079 -0.329 570 2 . 1 1 22 22 M N N 22 119.100 119.053 0.047 571 2 . 1 1 22 22 M HA H 22 4.390 4.197 0.193 572 2 . 1 1 22 22 M C C 22 178.800 179.059 -0.259 573 2 . 1 1 22 22 M CA C 22 57.300 58.857 -1.557 574 2 . 1 1 22 22 M CB C 22 31.200 33.029 -1.829 575 2 . 1 1 22 22 M H H 22 8.300 7.821 0.479 576 2 . 1 1 23 23 I N N 23 120.200 119.412 0.788 577 2 . 1 1 23 23 I HA H 23 3.550 3.633 -0.083 578 2 . 1 1 23 23 I C C 23 177.600 177.936 -0.336 579 2 . 1 1 23 23 I CA C 23 66.100 64.850 1.250 580 2 . 1 1 23 23 I CB C 23 37.700 37.449 0.251 581 2 . 1 1 23 23 I H H 23 8.460 7.857 0.603 582 2 . 1 1 24 24 R N N 24 120.200 120.913 -0.713 583 2 . 1 1 24 24 R HA H 24 3.890 3.815 0.075 584 2 . 1 1 24 24 R C C 24 179.400 178.892 0.508 585 2 . 1 1 24 24 R CA C 24 59.900 59.987 -0.087 586 2 . 1 1 24 24 R CB C 24 30.200 29.992 0.208 587 2 . 1 1 24 24 R H H 24 7.720 8.278 -0.558 588 2 . 1 1 25 25 Q N N 25 117.100 118.399 -1.299 589 2 . 1 1 25 25 Q HA H 25 3.930 4.044 -0.114 590 2 . 1 1 25 25 Q C C 25 177.600 178.537 -0.937 591 2 . 1 1 25 25 Q CA C 25 58.000 58.851 -0.851 592 2 . 1 1 25 25 Q CB C 25 27.800 28.420 -0.620 593 2 . 1 1 25 25 Q H H 25 8.190 7.996 0.194 594 2 . 1 1 26 26 A N N 26 120.300 122.698 -2.398 595 2 . 1 1 26 26 A HA H 26 3.690 4.195 -0.505 596 2 . 1 1 26 26 A C C 26 179.400 179.903 -0.503 597 2 . 1 1 26 26 A CA C 26 54.200 55.443 -1.243 598 2 . 1 1 26 26 A CB C 26 18.300 18.405 -0.105 599 2 . 1 1 26 26 A H H 26 8.240 8.438 -0.198 600 2 . 1 1 27 27 R N N 27 117.500 117.686 -0.186 601 2 . 1 1 27 27 R HA H 27 4.070 4.152 -0.082 602 2 . 1 1 27 27 R C C 27 178.900 179.248 -0.348 603 2 . 1 1 27 27 R CA C 27 58.500 59.915 -1.415 604 2 . 1 1 27 27 R CB C 27 29.700 29.812 -0.112 605 2 . 1 1 27 27 R H H 27 8.080 8.401 -0.321 606 2 . 1 1 28 28 K N N 28 119.100 118.167 0.933 607 2 . 1 1 28 28 K HA H 28 4.000 4.032 -0.032 608 2 . 1 1 28 28 K C C 28 176.900 176.781 0.119 609 2 . 1 1 28 28 K CA C 28 58.600 58.253 0.347 610 2 . 1 1 28 28 K CB C 28 32.100 30.982 1.118 611 2 . 1 1 28 28 K H H 28 7.520 8.599 -1.079 612 2 . 1 1 29 29 F N N 29 114.500 117.397 -2.897 613 2 . 1 1 29 29 F HA H 29 4.930 4.610 0.320 614 2 . 1 1 29 29 F C C 29 173.600 174.484 -0.884 615 2 . 1 1 29 29 F CA C 29 55.800 57.477 -1.677 616 2 . 1 1 29 29 F CB C 29 39.000 39.042 -0.042 617 2 . 1 1 29 29 F H H 29 7.010 7.610 -0.600 618 2 . 1 1 30 30 A N N 30 121.600 120.123 1.477 619 2 . 1 1 30 30 A HA H 30 4.130 4.026 0.104 620 2 . 1 1 30 30 A C C 30 176.700 176.990 -0.290 621 2 . 1 1 30 30 A CA C 30 52.900 53.624 -0.724 622 2 . 1 1 30 30 A CB C 30 17.000 17.859 -0.859 623 2 . 1 1 30 30 A H H 30 7.830 8.045 -0.215 624 2 . 1 1 31 31 G N N 31 105.400 105.506 -0.106 625 2 . 1 1 31 31 G C C 31 173.100 172.823 0.277 626 2 . 1 1 31 31 G CA C 31 45.100 45.593 -0.493 627 2 . 1 1 31 31 G H H 31 7.950 8.449 -0.499 628 2 . 1 1 32 32 T N N 32 115.700 119.582 -3.882 629 2 . 1 1 32 32 T HA H 32 4.580 4.761 -0.181 630 2 . 1 1 32 32 T C C 32 173.100 174.112 -1.012 631 2 . 1 1 32 32 T CA C 32 61.900 63.136 -1.236 632 2 . 1 1 32 32 T CB C 32 70.500 69.376 1.124 633 2 . 1 1 32 32 T H H 32 8.220 9.111 -0.891 634 2 . 1 1 33 33 V N N 33 125.300 127.911 -2.611 635 2 . 1 1 33 33 V HA H 33 5.150 4.888 0.262 636 2 . 1 1 33 33 V C C 33 175.300 174.570 0.730 637 2 . 1 1 33 33 V CA C 33 60.800 60.900 -0.100 638 2 . 1 1 33 33 V CB C 33 34.300 33.334 0.966 639 2 . 1 1 33 33 V H H 33 8.610 9.085 -0.475 640 2 . 1 1 34 34 T N N 34 120.200 122.779 -2.579 641 2 . 1 1 34 34 T HA H 34 4.670 5.201 -0.531 642 2 . 1 1 34 34 T CA C 34 60.200 59.606 0.594 643 2 . 1 1 34 34 T CB C 34 71.600 71.503 0.097 644 2 . 1 1 34 34 T H H 34 8.890 8.919 -0.029 645 2 . 1 1 35 35 Y N N 35 118.100 123.942 -5.842 646 2 . 1 1 35 35 Y HA H 35 5.720 6.341 -0.621 647 2 . 1 1 35 35 Y C C 35 174.400 173.372 1.028 648 2 . 1 1 35 35 Y CA C 35 56.200 55.405 0.795 649 2 . 1 1 35 35 Y CB C 35 41.800 42.281 -0.481 650 2 . 1 1 35 35 Y H H 35 8.360 8.585 -0.225 651 2 . 1 1 36 36 T N N 36 115.200 113.095 2.105 652 2 . 1 1 36 36 T HA H 36 4.400 5.019 -0.619 653 2 . 1 1 36 36 T CA C 36 60.200 60.554 -0.354 654 2 . 1 1 36 36 T CB C 36 71.800 71.905 -0.105 655 2 . 1 1 36 36 T H H 36 9.020 9.296 -0.276 656 2 . 1 1 37 37 L N N 37 129.300 126.099 3.201 657 2 . 1 1 37 37 L HA H 37 5.020 4.745 0.275 658 2 . 1 1 37 37 L C C 37 174.900 174.833 0.067 659 2 . 1 1 37 37 L CA C 37 54.400 54.480 -0.080 660 2 . 1 1 37 37 L CB C 37 43.800 41.405 2.395 661 2 . 1 1 37 37 L H H 37 8.850 8.898 -0.048 662 2 . 1 1 38 38 D N N 38 127.200 125.126 2.074 663 2 . 1 1 38 38 D HA H 38 4.850 4.965 -0.115 664 2 . 1 1 38 38 D CA C 38 53.000 52.443 0.557 665 2 . 1 1 38 38 D CB C 38 42.300 41.664 0.636 666 2 . 1 1 38 38 D H H 38 8.740 8.913 -0.173 667 2 . 1 1 39 39 G N N 39 114.000 115.496 -1.496 668 2 . 1 1 39 39 G C C 39 174.000 174.778 -0.778 669 2 . 1 1 39 39 G CA C 39 47.400 47.302 0.098 670 2 . 1 1 39 39 G H H 39 8.700 8.910 -0.210 671 2 . 1 1 40 40 N N N 40 124.400 124.204 0.196 672 2 . 1 1 40 40 N HA H 40 5.070 4.806 0.264 673 2 . 1 1 40 40 N C C 40 173.100 174.393 -1.293 674 2 . 1 1 40 40 N CA C 40 53.200 53.428 -0.228 675 2 . 1 1 40 40 N CB C 40 39.300 39.649 -0.349 676 2 . 1 1 40 40 N H H 40 8.740 8.693 0.047 677 2 . 1 1 41 41 D N N 41 118.500 116.931 1.569 678 2 . 1 1 41 41 D HA H 41 5.410 5.438 -0.028 679 2 . 1 1 41 41 D C C 41 173.600 173.755 -0.155 680 2 . 1 1 41 41 D CA C 41 53.700 52.910 0.790 681 2 . 1 1 41 41 D CB C 41 43.800 43.993 -0.193 682 2 . 1 1 41 41 D H H 41 7.980 7.688 0.292 683 2 . 1 1 42 42 L N N 42 125.100 123.838 1.262 684 2 . 1 1 42 42 L HA H 42 4.960 5.096 -0.136 685 2 . 1 1 42 42 L C C 42 173.600 175.462 -1.862 686 2 . 1 1 42 42 L CA C 42 53.400 54.014 -0.614 687 2 . 1 1 42 42 L CB C 42 43.700 44.490 -0.790 688 2 . 1 1 42 42 L H H 42 8.520 9.094 -0.574 689 2 . 1 1 43 43 E N N 43 127.800 126.712 1.088 690 2 . 1 1 43 43 E HA H 43 5.280 5.143 0.137 691 2 . 1 1 43 43 E C C 43 174.900 175.940 -1.040 692 2 . 1 1 43 43 E CA C 43 54.500 56.264 -1.764 693 2 . 1 1 43 43 E CB C 43 32.000 30.320 1.680 694 2 . 1 1 43 43 E H H 43 8.990 9.043 -0.053 695 2 . 1 1 44 44 I N N 44 126.300 124.946 1.354 696 2 . 1 1 44 44 I HA H 44 4.760 5.111 -0.351 697 2 . 1 1 44 44 I C C 44 173.800 174.431 -0.631 698 2 . 1 1 44 44 I CA C 44 60.000 60.560 -0.560 699 2 . 1 1 44 44 I CB C 44 41.200 40.932 0.268 700 2 . 1 1 44 44 I H H 44 9.590 9.190 0.400 701 2 . 1 1 45 45 R N N 45 127.800 129.364 -1.564 702 2 . 1 1 45 45 R HA H 45 5.250 5.625 -0.375 703 2 . 1 1 45 45 R C C 45 175.300 174.553 0.747 704 2 . 1 1 45 45 R CA C 45 55.000 54.512 0.488 705 2 . 1 1 45 45 R CB C 45 31.700 33.262 -1.562 706 2 . 1 1 45 45 R H H 45 9.130 9.476 -0.346 707 2 . 1 1 46 46 I N N 46 125.800 128.916 -3.116 708 2 . 1 1 46 46 I HA H 46 5.150 5.042 0.108 709 2 . 1 1 46 46 I C C 46 175.600 175.080 0.520 710 2 . 1 1 46 46 I CA C 46 60.100 60.212 -0.112 711 2 . 1 1 46 46 I CB C 46 39.900 39.110 0.790 712 2 . 1 1 46 46 I H H 46 9.180 8.736 0.444 713 2 . 1 1 47 47 T N N 47 118.800 120.829 -2.029 714 2 . 1 1 47 47 T HA H 47 5.010 4.820 0.190 715 2 . 1 1 47 47 T C C 47 174.300 175.209 -0.909 716 2 . 1 1 47 47 T CA C 47 60.100 61.184 -1.084 717 2 . 1 1 47 47 T CB C 47 70.900 71.553 -0.653 718 2 . 1 1 47 47 T H H 47 9.020 8.989 0.031 719 2 . 1 1 48 48 G N N 48 109.000 114.465 -5.465 720 2 . 1 1 48 48 G C C 48 174.700 174.237 0.463 721 2 . 1 1 48 48 G CA C 48 46.200 45.293 0.907 722 2 . 1 1 48 48 G H H 48 8.350 8.695 -0.345 723 2 . 1 1 49 49 V N N 49 114.200 118.637 -4.437 724 2 . 1 1 49 49 V HA H 49 4.260 4.264 -0.004 725 2 . 1 1 49 49 V CA C 49 58.200 60.106 -1.906 726 2 . 1 1 49 49 V CB C 49 32.500 32.122 0.378 727 2 . 1 1 49 49 V H H 49 7.760 7.254 0.506 728 2 . 1 1 50 50 P HA H 50 4.580 4.605 -0.025 729 2 . 1 1 50 50 P C C 50 177.200 177.428 -0.228 730 2 . 1 1 50 50 P CA C 50 61.800 62.349 -0.549 731 2 . 1 1 50 50 P CB C 50 32.500 32.915 -0.415 732 2 . 1 1 51 51 E N N 51 123.400 122.604 0.796 733 2 . 1 1 51 51 E HA H 51 4.000 4.003 -0.003 734 2 . 1 1 51 51 E C C 51 178.500 178.680 -0.180 735 2 . 1 1 51 51 E CA C 51 59.500 59.431 0.069 736 2 . 1 1 51 51 E CB C 51 29.300 29.235 0.065 737 2 . 1 1 51 51 E H H 51 8.890 8.685 0.205 738 2 . 1 1 52 52 Q N N 52 115.200 118.557 -3.357 739 2 . 1 1 52 52 Q HA H 52 4.100 4.034 0.066 740 2 . 1 1 52 52 Q C C 52 177.300 178.150 -0.850 741 2 . 1 1 52 52 Q CA C 52 58.600 58.619 -0.019 742 2 . 1 1 52 52 Q CB C 52 27.700 28.133 -0.433 743 2 . 1 1 52 52 Q H H 52 8.910 8.121 0.789 744 2 . 1 1 53 53 V N N 53 114.900 120.829 -5.929 745 2 . 1 1 53 53 V HA H 53 4.120 3.450 0.670 746 2 . 1 1 53 53 V C C 53 176.100 177.650 -1.550 747 2 . 1 1 53 53 V CA C 53 62.100 66.611 -4.511 748 2 . 1 1 53 53 V CB C 53 31.900 30.968 0.932 749 2 . 1 1 53 53 V H H 53 7.080 7.759 -0.679 750 2 . 1 1 54 54 R N N 54 121.500 120.162 1.338 751 2 . 1 1 54 54 R HA H 54 3.620 3.916 -0.296 752 2 . 1 1 54 54 R C C 54 177.100 179.019 -1.919 753 2 . 1 1 54 54 R CA C 54 60.400 59.622 0.778 754 2 . 1 1 54 54 R CB C 54 29.700 29.915 -0.215 755 2 . 1 1 54 54 R H H 54 7.510 8.004 -0.494 756 2 . 1 1 55 55 K N N 55 116.800 118.298 -1.498 757 2 . 1 1 55 55 K HA H 55 3.890 4.022 -0.132 758 2 . 1 1 55 55 K C C 55 176.000 179.756 -3.756 759 2 . 1 1 55 55 K CA C 55 59.600 59.728 -0.128 760 2 . 1 1 55 55 K CB C 55 31.800 32.340 -0.540 761 2 . 1 1 55 55 K H H 55 8.170 7.363 0.807 762 2 . 1 1 56 56 E N N 56 120.200 119.881 0.319 763 2 . 1 1 56 56 E HA H 56 4.050 3.999 0.051 764 2 . 1 1 56 56 E CA C 56 59.100 58.924 0.176 765 2 . 1 1 56 56 E CB C 56 29.200 29.488 -0.288 766 2 . 1 1 56 56 E H H 56 7.600 7.640 -0.040 767 2 . 1 1 57 57 L N N 57 120.200 120.291 -0.091 768 2 . 1 1 57 57 L HA H 57 3.970 4.014 -0.044 769 2 . 1 1 57 57 L C C 57 178.300 179.476 -1.176 770 2 . 1 1 57 57 L CA C 57 57.700 57.833 -0.133 771 2 . 1 1 57 57 L CB C 57 42.000 41.062 0.938 772 2 . 1 1 57 57 L H H 57 7.980 8.348 -0.368 773 2 . 1 1 58 58 A N N 58 120.600 121.799 -1.199 774 2 . 1 1 58 58 A HA H 58 3.400 3.727 -0.327 775 2 . 1 1 58 58 A C C 58 178.600 179.696 -1.096 776 2 . 1 1 58 58 A CA C 58 55.200 54.662 0.538 777 2 . 1 1 58 58 A CB C 58 17.600 17.900 -0.300 778 2 . 1 1 58 58 A H H 58 7.820 7.988 -0.168 779 2 . 1 1 59 59 K N N 59 116.600 117.685 -1.085 780 2 . 1 1 59 59 K HA H 59 3.990 4.055 -0.065 781 2 . 1 1 59 59 K C C 59 179.900 178.291 1.609 782 2 . 1 1 59 59 K CA C 59 59.400 59.109 0.291 783 2 . 1 1 59 59 K CB C 59 32.000 31.900 0.100 784 2 . 1 1 59 59 K H H 59 7.630 7.483 0.147 785 2 . 1 1 60 60 E N N 60 120.700 118.929 1.771 786 2 . 1 1 60 60 E HA H 60 4.390 4.058 0.332 787 2 . 1 1 60 60 E C C 60 178.100 178.381 -0.281 788 2 . 1 1 60 60 E CA C 60 58.100 59.576 -1.476 789 2 . 1 1 60 60 E CB C 60 28.800 29.208 -0.408 790 2 . 1 1 60 60 E H H 60 7.950 8.176 -0.226 791 2 . 1 1 61 61 A N N 61 122.400 122.116 0.284 792 2 . 1 1 61 61 A HA H 61 4.160 4.368 -0.208 793 2 . 1 1 61 61 A C C 61 179.100 180.274 -1.174 794 2 . 1 1 61 61 A CA C 61 56.000 55.003 0.997 795 2 . 1 1 61 61 A CB C 61 17.300 18.535 -1.235 796 2 . 1 1 61 61 A H H 61 8.300 7.941 0.359 797 2 . 1 1 62 62 E N N 62 115.600 117.867 -2.267 798 2 . 1 1 62 62 E HA H 62 4.040 4.096 -0.056 799 2 . 1 1 62 62 E C C 62 179.200 179.221 -0.021 800 2 . 1 1 62 62 E CA C 62 59.200 59.676 -0.476 801 2 . 1 1 62 62 E CB C 62 29.300 29.508 -0.208 802 2 . 1 1 62 62 E H H 62 8.100 8.212 -0.112 803 2 . 1 1 63 63 R N N 63 122.800 120.522 2.278 804 2 . 1 1 63 63 R HA H 63 4.040 4.123 -0.083 805 2 . 1 1 63 63 R C C 63 179.100 178.927 0.173 806 2 . 1 1 63 63 R CA C 63 59.600 59.039 0.561 807 2 . 1 1 63 63 R CB C 63 29.800 29.749 0.051 808 2 . 1 1 63 63 R H H 63 8.250 7.374 0.876 809 2 . 1 1 64 64 L N N 64 120.800 120.136 0.664 810 2 . 1 1 64 64 L HA H 64 3.870 4.128 -0.258 811 2 . 1 1 64 64 L C C 64 178.200 179.362 -1.162 812 2 . 1 1 64 64 L CA C 64 57.500 58.118 -0.618 813 2 . 1 1 64 64 L CB C 64 42.300 41.703 0.597 814 2 . 1 1 64 64 L H H 64 8.460 8.455 0.005 815 2 . 1 1 65 65 A N N 65 120.200 121.592 -1.392 816 2 . 1 1 65 65 A HA H 65 4.050 4.362 -0.312 817 2 . 1 1 65 65 A C C 65 179.500 180.096 -0.596 818 2 . 1 1 65 65 A CA C 65 55.200 56.026 -0.826 819 2 . 1 1 65 65 A CB C 65 17.900 18.487 -0.587 820 2 . 1 1 65 65 A H H 65 8.190 8.444 -0.254 821 2 . 1 1 66 66 K N N 66 116.500 117.461 -0.961 822 2 . 1 1 66 66 K HA H 66 4.190 4.100 0.090 823 2 . 1 1 66 66 K C C 66 178.800 179.802 -1.002 824 2 . 1 1 66 66 K CA C 66 58.900 59.523 -0.623 825 2 . 1 1 66 66 K CB C 66 32.300 32.221 0.079 826 2 . 1 1 66 66 K H H 66 7.700 8.072 -0.372 827 2 . 1 1 67 67 E N N 67 120.200 121.041 -0.841 828 2 . 1 1 67 67 E HA H 67 3.840 3.923 -0.083 829 2 . 1 1 67 67 E C C 67 178.000 178.048 -0.048 830 2 . 1 1 67 67 E CA C 67 59.100 59.334 -0.234 831 2 . 1 1 67 67 E H H 67 8.270 8.159 0.111 832 2 . 1 1 68 68 F N N 68 113.400 116.662 -3.262 833 2 . 1 1 68 68 F HA H 68 4.760 4.591 0.169 834 2 . 1 1 68 68 F C C 68 174.400 174.885 -0.485 835 2 . 1 1 68 68 F CA C 68 56.300 57.831 -1.531 836 2 . 1 1 68 68 F CB C 68 39.400 39.694 -0.294 837 2 . 1 1 68 68 F H H 68 7.800 7.309 0.491 838 2 . 1 1 69 69 N N N 69 118.200 117.748 0.452 839 2 . 1 1 69 69 N HA H 69 4.510 4.370 0.140 840 2 . 1 1 69 69 N CA C 69 54.200 54.306 -0.106 841 2 . 1 1 69 69 N CB C 69 37.000 37.611 -0.611 842 2 . 1 1 69 69 N H H 69 7.950 8.049 -0.099 843 2 . 1 1 70 70 I N N 70 113.900 114.644 -0.744 844 2 . 1 1 70 70 I HA H 70 4.950 4.773 0.177 845 2 . 1 1 70 70 I CA C 70 59.800 59.300 0.500 846 2 . 1 1 70 70 I CB C 70 40.000 40.708 -0.708 847 2 . 1 1 70 70 I H H 70 8.480 8.013 0.467 848 2 . 1 1 71 71 T N N 71 113.600 113.018 0.582 849 2 . 1 1 71 71 T HA H 71 4.820 5.073 -0.253 850 2 . 1 1 71 71 T C C 71 173.500 173.605 -0.105 851 2 . 1 1 71 71 T CA C 71 61.500 60.355 1.145 852 2 . 1 1 71 71 T CB C 71 71.200 70.528 0.672 853 2 . 1 1 71 71 T H H 71 8.520 8.633 -0.113 854 2 . 1 1 72 72 V N N 72 122.600 122.437 0.163 855 2 . 1 1 72 72 V HA H 72 5.330 4.929 0.401 856 2 . 1 1 72 72 V C C 72 173.200 174.157 -0.957 857 2 . 1 1 72 72 V CA C 72 59.200 59.865 -0.665 858 2 . 1 1 72 72 V CB C 72 35.800 34.346 1.454 859 2 . 1 1 72 72 V H H 72 8.720 8.836 -0.116 860 2 . 1 1 73 73 T N N 73 119.300 121.309 -2.009 861 2 . 1 1 73 73 T HA H 73 4.410 5.155 -0.745 862 2 . 1 1 73 73 T CA C 73 60.100 59.546 0.554 863 2 . 1 1 73 73 T CB C 73 71.800 71.097 0.703 864 2 . 1 1 73 73 T H H 73 8.430 8.759 -0.329 865 2 . 1 1 74 74 Y N N 74 118.100 119.023 -0.923 866 2 . 1 1 74 74 Y HA H 74 5.530 5.867 -0.337 867 2 . 1 1 74 74 Y CA C 74 55.900 55.945 -0.045 868 2 . 1 1 74 74 Y CB C 74 41.600 41.900 -0.300 869 2 . 1 1 74 74 Y H H 74 8.120 8.479 -0.359 870 2 . 1 1 75 75 T N N 75 115.000 115.499 -0.499 871 2 . 1 1 75 75 T HA H 75 4.590 5.144 -0.554 872 2 . 1 1 75 75 T CA C 75 60.700 61.541 -0.841 873 2 . 1 1 75 75 T CB C 75 71.700 71.879 -0.179 874 2 . 1 1 75 75 T H H 75 8.810 9.115 -0.305 875 2 . 1 1 76 76 I N N 76 124.400 128.417 -4.017 876 2 . 1 1 76 76 I HA H 76 4.800 4.781 0.019 877 2 . 1 1 76 76 I C C 76 175.300 175.470 -0.170 878 2 . 1 1 76 76 I CA C 76 59.900 60.391 -0.491 879 2 . 1 1 76 76 I CB C 76 39.500 38.554 0.946 880 2 . 1 1 76 76 I H H 76 8.650 9.034 -0.384 881 2 . 1 1 77 77 R N N 77 125.900 125.920 -0.020 882 2 . 1 1 77 77 R HA H 77 4.570 5.298 -0.728 883 2 . 1 1 77 77 R CA C 77 55.100 54.891 0.209 884 2 . 1 1 77 77 R CB C 77 32.500 32.888 -0.388 885 2 . 1 1 77 77 R H H 77 8.680 8.798 -0.118 886 2 . 1 1 78 78 L N N 78 124.400 123.597 0.803 887 2 . 1 1 78 78 L HA H 78 4.320 5.095 -0.775 888 2 . 1 1 78 78 L C C 78 177.000 175.082 1.918 889 2 . 1 1 78 78 L CA C 78 55.200 53.643 1.557 890 2 . 1 1 78 78 L CB C 78 42.200 46.201 -4.001 891 2 . 1 1 78 78 L H H 78 8.500 8.954 -0.454 892 2 . 1 1 79 79 E N N 79 121.300 124.812 -3.512 893 2 . 1 1 79 79 E HA H 79 4.150 4.447 -0.297 894 2 . 1 1 79 79 E C C 79 173.700 175.917 -2.217 895 2 . 1 1 79 79 E CA C 79 55.400 56.013 -0.613 896 2 . 1 1 79 79 E CB C 79 30.100 28.798 1.302 897 2 . 1 1 79 79 E H H 79 8.310 8.565 -0.255 898 2 . 1 1 80 80 H N N 80 125.300 120.671 4.629 899 2 . 1 1 80 80 H HA H 80 4.580 5.111 -0.531 900 2 . 1 1 80 80 H CA C 80 57.100 54.534 2.566 901 2 . 1 1 80 80 H CB C 80 30.300 31.116 -0.816 902 2 . 1 1 80 80 H H H 80 8.090 7.760 0.330 903 3 . 1 1 2 2 E N N 2 121.100 126.735 -5.635 904 3 . 1 1 2 2 E HA H 2 5.260 5.349 -0.089 905 3 . 1 1 2 2 E C C 2 174.300 175.525 -1.225 906 3 . 1 1 2 2 E CA C 2 54.300 55.015 -0.715 907 3 . 1 1 2 2 E CB C 2 32.400 32.742 -0.342 908 3 . 1 1 2 2 E H H 2 8.720 8.996 -0.276 909 3 . 1 1 3 3 M N N 3 122.600 119.893 2.707 910 3 . 1 1 3 3 M HA H 3 5.120 5.360 -0.240 911 3 . 1 1 3 3 M C C 3 172.600 173.911 -1.311 912 3 . 1 1 3 3 M CA C 3 54.600 53.811 0.789 913 3 . 1 1 3 3 M CB C 3 37.000 35.184 1.816 914 3 . 1 1 3 3 M H H 3 8.990 8.695 0.295 915 3 . 1 1 4 4 D N N 4 126.300 124.299 2.001 916 3 . 1 1 4 4 D HA H 4 5.650 5.208 0.442 917 3 . 1 1 4 4 D C C 4 175.000 175.337 -0.337 918 3 . 1 1 4 4 D CA C 4 52.600 53.906 -1.306 919 3 . 1 1 4 4 D CB C 4 41.800 42.278 -0.478 920 3 . 1 1 4 4 D H H 4 8.810 8.704 0.106 921 3 . 1 1 5 5 I N N 5 124.600 124.145 0.455 922 3 . 1 1 5 5 I HA H 5 4.470 4.666 -0.196 923 3 . 1 1 5 5 I C C 5 173.600 174.767 -1.167 924 3 . 1 1 5 5 I CA C 5 60.500 60.588 -0.088 925 3 . 1 1 5 5 I CB C 5 41.100 40.525 0.575 926 3 . 1 1 5 5 I H H 5 9.520 9.090 0.430 927 3 . 1 1 6 6 R N N 6 127.500 127.567 -0.067 928 3 . 1 1 6 6 R HA H 6 5.410 5.198 0.212 929 3 . 1 1 6 6 R C C 6 175.300 175.106 0.194 930 3 . 1 1 6 6 R CA C 6 54.400 54.844 -0.444 931 3 . 1 1 6 6 R CB C 6 32.500 31.813 0.687 932 3 . 1 1 6 6 R H H 6 8.970 9.309 -0.339 933 3 . 1 1 7 7 F N N 7 125.400 122.575 2.825 934 3 . 1 1 7 7 F HA H 7 5.720 4.982 0.738 935 3 . 1 1 7 7 F C C 7 174.800 174.558 0.242 936 3 . 1 1 7 7 F CA C 7 56.000 56.720 -0.720 937 3 . 1 1 7 7 F CB C 7 42.300 41.004 1.296 938 3 . 1 1 7 7 F H H 7 9.530 9.193 0.337 939 3 . 1 1 8 8 R N N 8 121.100 124.452 -3.352 940 3 . 1 1 8 8 R HA H 8 5.700 5.314 0.386 941 3 . 1 1 8 8 R C C 8 175.400 175.028 0.372 942 3 . 1 1 8 8 R CA C 8 54.500 55.042 -0.542 943 3 . 1 1 8 8 R CB C 8 33.800 34.057 -0.257 944 3 . 1 1 8 8 R H H 8 8.770 9.191 -0.421 945 3 . 1 1 9 9 G N N 9 111.500 111.771 -0.271 946 3 . 1 1 9 9 G C C 9 171.200 171.416 -0.216 947 3 . 1 1 9 9 G CA C 9 45.200 45.573 -0.373 948 3 . 1 1 9 9 G H H 9 8.630 8.440 0.190 949 3 . 1 1 10 10 D N N 10 117.300 121.344 -4.044 950 3 . 1 1 10 10 D HA H 10 4.710 5.017 -0.307 951 3 . 1 1 10 10 D C C 10 175.300 174.806 0.494 952 3 . 1 1 10 10 D CA C 10 53.400 53.396 0.004 953 3 . 1 1 10 10 D CB C 10 41.400 39.396 2.004 954 3 . 1 1 10 10 D H H 10 8.230 8.564 -0.334 955 3 . 1 1 11 11 D N N 11 119.000 124.335 -5.335 956 3 . 1 1 11 11 D HA H 11 4.690 5.095 -0.405 957 3 . 1 1 11 11 D C C 11 175.500 175.261 0.239 958 3 . 1 1 11 11 D CA C 11 52.600 53.662 -1.062 959 3 . 1 1 11 11 D CB C 11 41.500 43.633 -2.133 960 3 . 1 1 11 11 D H H 11 7.400 7.815 -0.415 961 3 . 1 1 12 12 L N N 12 125.800 123.981 1.819 962 3 . 1 1 12 12 L HA H 12 3.850 4.383 -0.533 963 3 . 1 1 12 12 L C C 12 179.100 178.756 0.344 964 3 . 1 1 12 12 L CA C 12 57.800 56.376 1.424 965 3 . 1 1 12 12 L CB C 12 41.700 43.992 -2.292 966 3 . 1 1 12 12 L H H 12 8.520 8.369 0.151 967 3 . 1 1 13 13 E N N 13 119.800 118.770 1.030 968 3 . 1 1 13 13 E HA H 13 3.980 4.030 -0.050 969 3 . 1 1 13 13 E C C 13 178.600 179.488 -0.888 970 3 . 1 1 13 13 E CA C 13 59.300 59.294 0.006 971 3 . 1 1 13 13 E CB C 13 29.100 28.917 0.183 972 3 . 1 1 13 13 E H H 13 8.140 8.079 0.061 973 3 . 1 1 14 14 A N N 14 122.200 122.530 -0.330 974 3 . 1 1 14 14 A HA H 14 3.380 3.386 -0.006 975 3 . 1 1 14 14 A C C 14 179.300 179.196 0.104 976 3 . 1 1 14 14 A CA C 14 54.400 54.312 0.088 977 3 . 1 1 14 14 A CB C 14 18.700 17.394 1.306 978 3 . 1 1 14 14 A H H 14 7.460 7.842 -0.382 979 3 . 1 1 15 15 F N N 15 115.400 119.986 -4.586 980 3 . 1 1 15 15 F HA H 15 3.850 3.945 -0.095 981 3 . 1 1 15 15 F C C 15 177.000 177.360 -0.360 982 3 . 1 1 15 15 F CA C 15 57.700 61.220 -3.520 983 3 . 1 1 15 15 F CB C 15 37.500 39.501 -2.001 984 3 . 1 1 15 15 F H H 15 7.380 8.019 -0.639 985 3 . 1 1 16 16 E N N 16 118.800 118.058 0.742 986 3 . 1 1 16 16 E HA H 16 3.660 3.809 -0.149 987 3 . 1 1 16 16 E C C 16 178.700 178.876 -0.176 988 3 . 1 1 16 16 E CA C 16 59.800 59.270 0.530 989 3 . 1 1 16 16 E CB C 16 29.100 29.155 -0.055 990 3 . 1 1 16 16 E H H 16 7.990 8.433 -0.443 991 3 . 1 1 17 17 K N N 17 118.200 119.563 -1.363 992 3 . 1 1 17 17 K HA H 17 3.780 3.985 -0.205 993 3 . 1 1 17 17 K C C 17 179.000 179.085 -0.085 994 3 . 1 1 17 17 K CA C 17 59.600 59.540 0.060 995 3 . 1 1 17 17 K CB C 17 32.400 32.546 -0.146 996 3 . 1 1 17 17 K H H 17 7.550 8.110 -0.560 997 3 . 1 1 18 18 A N N 18 122.400 121.589 0.811 998 3 . 1 1 18 18 A HA H 18 3.890 3.787 0.103 999 3 . 1 1 18 18 A C C 18 178.900 179.778 -0.878 1000 3 . 1 1 18 18 A CA C 18 54.800 54.695 0.105 1001 3 . 1 1 18 18 A CB C 18 17.100 17.757 -0.657 1002 3 . 1 1 18 18 A H H 18 8.060 7.559 0.501 1003 3 . 1 1 19 19 L N N 19 118.700 119.239 -0.539 1004 3 . 1 1 19 19 L HA H 19 3.690 3.885 -0.195 1005 3 . 1 1 19 19 L C C 19 177.700 178.121 -0.421 1006 3 . 1 1 19 19 L CA C 19 57.900 57.482 0.418 1007 3 . 1 1 19 19 L CB C 19 41.700 41.387 0.313 1008 3 . 1 1 19 19 L H H 19 8.280 7.414 0.866 1009 3 . 1 1 20 20 K N N 20 116.600 118.595 -1.995 1010 3 . 1 1 20 20 K HA H 20 3.780 3.845 -0.065 1011 3 . 1 1 20 20 K C C 20 179.700 178.825 0.875 1012 3 . 1 1 20 20 K CA C 20 60.000 59.738 0.262 1013 3 . 1 1 20 20 K CB C 20 32.400 32.165 0.235 1014 3 . 1 1 20 20 K H H 20 7.760 8.231 -0.471 1015 3 . 1 1 21 21 E N N 21 118.700 118.986 -0.286 1016 3 . 1 1 21 21 E HA H 21 4.300 4.008 0.292 1017 3 . 1 1 21 21 E C C 21 178.500 179.726 -1.226 1018 3 . 1 1 21 21 E CA C 21 58.400 59.448 -1.048 1019 3 . 1 1 21 21 E CB C 21 29.100 29.391 -0.291 1020 3 . 1 1 21 21 E H H 21 7.750 7.760 -0.010 1021 3 . 1 1 22 22 M N N 22 119.100 119.240 -0.140 1022 3 . 1 1 22 22 M HA H 22 4.390 4.145 0.245 1023 3 . 1 1 22 22 M C C 22 178.800 178.894 -0.094 1024 3 . 1 1 22 22 M CA C 22 57.300 58.790 -1.490 1025 3 . 1 1 22 22 M CB C 22 31.200 32.921 -1.721 1026 3 . 1 1 22 22 M H H 22 8.300 7.821 0.479 1027 3 . 1 1 23 23 I N N 23 120.200 119.353 0.847 1028 3 . 1 1 23 23 I HA H 23 3.550 3.603 -0.053 1029 3 . 1 1 23 23 I C C 23 177.600 177.919 -0.319 1030 3 . 1 1 23 23 I CA C 23 66.100 64.856 1.244 1031 3 . 1 1 23 23 I CB C 23 37.700 37.571 0.129 1032 3 . 1 1 23 23 I H H 23 8.460 7.987 0.473 1033 3 . 1 1 24 24 R N N 24 120.200 120.596 -0.396 1034 3 . 1 1 24 24 R HA H 24 3.890 3.840 0.050 1035 3 . 1 1 24 24 R C C 24 179.400 178.337 1.063 1036 3 . 1 1 24 24 R CA C 24 59.900 59.662 0.238 1037 3 . 1 1 24 24 R CB C 24 30.200 29.696 0.504 1038 3 . 1 1 24 24 R H H 24 7.720 8.279 -0.559 1039 3 . 1 1 25 25 Q N N 25 117.100 118.334 -1.234 1040 3 . 1 1 25 25 Q HA H 25 3.930 4.022 -0.092 1041 3 . 1 1 25 25 Q C C 25 177.600 178.442 -0.842 1042 3 . 1 1 25 25 Q CA C 25 58.000 58.578 -0.578 1043 3 . 1 1 25 25 Q CB C 25 27.800 28.739 -0.939 1044 3 . 1 1 25 25 Q H H 25 8.190 7.943 0.247 1045 3 . 1 1 26 26 A N N 26 120.300 122.506 -2.206 1046 3 . 1 1 26 26 A HA H 26 3.690 4.221 -0.531 1047 3 . 1 1 26 26 A C C 26 179.400 179.748 -0.348 1048 3 . 1 1 26 26 A CA C 26 54.200 55.159 -0.959 1049 3 . 1 1 26 26 A CB C 26 18.300 18.383 -0.083 1050 3 . 1 1 26 26 A H H 26 8.240 8.569 -0.329 1051 3 . 1 1 27 27 R N N 27 117.500 116.915 0.585 1052 3 . 1 1 27 27 R HA H 27 4.070 4.093 -0.023 1053 3 . 1 1 27 27 R C C 27 178.900 178.555 0.345 1054 3 . 1 1 27 27 R CA C 27 58.500 58.904 -0.404 1055 3 . 1 1 27 27 R CB C 27 29.700 29.652 0.048 1056 3 . 1 1 27 27 R H H 27 8.080 8.378 -0.298 1057 3 . 1 1 28 28 K N N 28 119.100 119.842 -0.742 1058 3 . 1 1 28 28 K HA H 28 4.000 3.774 0.226 1059 3 . 1 1 28 28 K C C 28 176.900 175.684 1.216 1060 3 . 1 1 28 28 K CA C 28 58.600 58.900 -0.300 1061 3 . 1 1 28 28 K CB C 28 32.100 32.016 0.084 1062 3 . 1 1 28 28 K H H 28 7.520 7.666 -0.146 1063 3 . 1 1 29 29 F N N 29 114.500 116.289 -1.789 1064 3 . 1 1 29 29 F HA H 29 4.930 4.866 0.064 1065 3 . 1 1 29 29 F C C 29 173.600 176.211 -2.611 1066 3 . 1 1 29 29 F CA C 29 55.800 57.320 -1.520 1067 3 . 1 1 29 29 F CB C 29 39.000 41.796 -2.796 1068 3 . 1 1 29 29 F H H 29 7.010 7.986 -0.976 1069 3 . 1 1 30 30 A N N 30 121.600 123.030 -1.430 1070 3 . 1 1 30 30 A HA H 30 4.130 4.473 -0.343 1071 3 . 1 1 30 30 A C C 30 176.700 177.674 -0.974 1072 3 . 1 1 30 30 A CA C 30 52.900 52.683 0.217 1073 3 . 1 1 30 30 A CB C 30 17.000 18.939 -1.939 1074 3 . 1 1 30 30 A H H 30 7.830 8.525 -0.695 1075 3 . 1 1 31 31 G N N 31 105.400 106.979 -1.579 1076 3 . 1 1 31 31 G C C 31 173.100 172.989 0.111 1077 3 . 1 1 31 31 G CA C 31 45.100 45.610 -0.510 1078 3 . 1 1 31 31 G H H 31 7.950 8.077 -0.127 1079 3 . 1 1 32 32 T N N 32 115.700 122.051 -6.351 1080 3 . 1 1 32 32 T HA H 32 4.580 4.660 -0.080 1081 3 . 1 1 32 32 T C C 32 173.100 174.168 -1.068 1082 3 . 1 1 32 32 T CA C 32 61.900 63.203 -1.303 1083 3 . 1 1 32 32 T CB C 32 70.500 70.052 0.448 1084 3 . 1 1 32 32 T H H 32 8.220 8.832 -0.612 1085 3 . 1 1 33 33 V N N 33 125.300 126.987 -1.687 1086 3 . 1 1 33 33 V HA H 33 5.150 4.878 0.272 1087 3 . 1 1 33 33 V C C 33 175.300 174.727 0.573 1088 3 . 1 1 33 33 V CA C 33 60.800 60.654 0.146 1089 3 . 1 1 33 33 V CB C 33 34.300 33.416 0.884 1090 3 . 1 1 33 33 V H H 33 8.610 8.847 -0.237 1091 3 . 1 1 34 34 T N N 34 120.200 122.045 -1.845 1092 3 . 1 1 34 34 T HA H 34 4.670 5.355 -0.685 1093 3 . 1 1 34 34 T CA C 34 60.200 59.017 1.183 1094 3 . 1 1 34 34 T CB C 34 71.600 72.398 -0.798 1095 3 . 1 1 34 34 T H H 34 8.890 9.059 -0.169 1096 3 . 1 1 35 35 Y N N 35 118.100 120.645 -2.545 1097 3 . 1 1 35 35 Y HA H 35 5.720 6.091 -0.371 1098 3 . 1 1 35 35 Y C C 35 174.400 173.135 1.265 1099 3 . 1 1 35 35 Y CA C 35 56.200 55.948 0.252 1100 3 . 1 1 35 35 Y CB C 35 41.800 42.222 -0.422 1101 3 . 1 1 35 35 Y H H 35 8.360 8.937 -0.577 1102 3 . 1 1 36 36 T N N 36 115.200 113.398 1.802 1103 3 . 1 1 36 36 T HA H 36 4.400 5.022 -0.622 1104 3 . 1 1 36 36 T CA C 36 60.200 60.466 -0.266 1105 3 . 1 1 36 36 T CB C 36 71.800 71.862 -0.062 1106 3 . 1 1 36 36 T H H 36 9.020 9.074 -0.054 1107 3 . 1 1 37 37 L N N 37 129.300 126.016 3.284 1108 3 . 1 1 37 37 L HA H 37 5.020 4.860 0.160 1109 3 . 1 1 37 37 L C C 37 174.900 175.364 -0.464 1110 3 . 1 1 37 37 L CA C 37 54.400 54.407 -0.007 1111 3 . 1 1 37 37 L CB C 37 43.800 43.087 0.713 1112 3 . 1 1 37 37 L H H 37 8.850 8.892 -0.042 1113 3 . 1 1 38 38 D N N 38 127.200 124.739 2.461 1114 3 . 1 1 38 38 D HA H 38 4.850 4.952 -0.102 1115 3 . 1 1 38 38 D CA C 38 53.000 52.546 0.454 1116 3 . 1 1 38 38 D CB C 38 42.300 41.873 0.427 1117 3 . 1 1 38 38 D H H 38 8.740 8.825 -0.085 1118 3 . 1 1 39 39 G N N 39 114.000 115.856 -1.856 1119 3 . 1 1 39 39 G C C 39 174.000 174.376 -0.376 1120 3 . 1 1 39 39 G CA C 39 47.400 47.361 0.039 1121 3 . 1 1 39 39 G H H 39 8.700 8.939 -0.239 1122 3 . 1 1 40 40 N N N 40 124.400 119.343 5.057 1123 3 . 1 1 40 40 N HA H 40 5.070 4.944 0.126 1124 3 . 1 1 40 40 N C C 40 173.100 174.181 -1.081 1125 3 . 1 1 40 40 N CA C 40 53.200 52.310 0.890 1126 3 . 1 1 40 40 N CB C 40 39.300 39.599 -0.299 1127 3 . 1 1 40 40 N H H 40 8.740 8.592 0.148 1128 3 . 1 1 41 41 D N N 41 118.500 117.556 0.944 1129 3 . 1 1 41 41 D HA H 41 5.410 5.399 0.011 1130 3 . 1 1 41 41 D C C 41 173.600 173.865 -0.265 1131 3 . 1 1 41 41 D CA C 41 53.700 52.321 1.379 1132 3 . 1 1 41 41 D CB C 41 43.800 44.473 -0.673 1133 3 . 1 1 41 41 D H H 41 7.980 7.606 0.374 1134 3 . 1 1 42 42 L N N 42 125.100 123.805 1.295 1135 3 . 1 1 42 42 L HA H 42 4.960 5.182 -0.222 1136 3 . 1 1 42 42 L C C 42 173.600 175.190 -1.590 1137 3 . 1 1 42 42 L CA C 42 53.400 53.811 -0.411 1138 3 . 1 1 42 42 L CB C 42 43.700 44.552 -0.852 1139 3 . 1 1 42 42 L H H 42 8.520 8.976 -0.456 1140 3 . 1 1 43 43 E N N 43 127.800 126.330 1.470 1141 3 . 1 1 43 43 E HA H 43 5.280 4.732 0.548 1142 3 . 1 1 43 43 E C C 43 174.900 175.367 -0.467 1143 3 . 1 1 43 43 E CA C 43 54.500 55.998 -1.498 1144 3 . 1 1 43 43 E CB C 43 32.000 30.303 1.697 1145 3 . 1 1 43 43 E H H 43 8.990 9.328 -0.338 1146 3 . 1 1 44 44 I N N 44 126.300 127.053 -0.753 1147 3 . 1 1 44 44 I HA H 44 4.760 4.802 -0.042 1148 3 . 1 1 44 44 I C C 44 173.800 174.443 -0.643 1149 3 . 1 1 44 44 I CA C 44 60.000 60.550 -0.550 1150 3 . 1 1 44 44 I CB C 44 41.200 38.463 2.737 1151 3 . 1 1 44 44 I H H 44 9.590 9.425 0.165 1152 3 . 1 1 45 45 R N N 45 127.800 128.977 -1.177 1153 3 . 1 1 45 45 R HA H 45 5.250 5.433 -0.183 1154 3 . 1 1 45 45 R C C 45 175.300 174.682 0.618 1155 3 . 1 1 45 45 R CA C 45 55.000 54.620 0.380 1156 3 . 1 1 45 45 R CB C 45 31.700 33.439 -1.739 1157 3 . 1 1 45 45 R H H 45 9.130 9.516 -0.386 1158 3 . 1 1 46 46 I N N 46 125.800 128.210 -2.410 1159 3 . 1 1 46 46 I HA H 46 5.150 5.131 0.019 1160 3 . 1 1 46 46 I C C 46 175.600 174.928 0.672 1161 3 . 1 1 46 46 I CA C 46 60.100 60.102 -0.002 1162 3 . 1 1 46 46 I CB C 46 39.900 40.226 -0.326 1163 3 . 1 1 46 46 I H H 46 9.180 9.013 0.167 1164 3 . 1 1 47 47 T N N 47 118.800 120.706 -1.906 1165 3 . 1 1 47 47 T HA H 47 5.010 4.739 0.271 1166 3 . 1 1 47 47 T C C 47 174.300 174.977 -0.677 1167 3 . 1 1 47 47 T CA C 47 60.100 61.320 -1.220 1168 3 . 1 1 47 47 T CB C 47 70.900 71.518 -0.618 1169 3 . 1 1 47 47 T H H 47 9.020 9.051 -0.031 1170 3 . 1 1 48 48 G N N 48 109.000 114.320 -5.320 1171 3 . 1 1 48 48 G C C 48 174.700 174.242 0.458 1172 3 . 1 1 48 48 G CA C 48 46.200 46.980 -0.780 1173 3 . 1 1 48 48 G H H 48 8.350 8.598 -0.248 1174 3 . 1 1 49 49 V N N 49 114.200 116.858 -2.658 1175 3 . 1 1 49 49 V HA H 49 4.260 4.405 -0.145 1176 3 . 1 1 49 49 V CA C 49 58.200 59.480 -1.280 1177 3 . 1 1 49 49 V CB C 49 32.500 32.552 -0.052 1178 3 . 1 1 49 49 V H H 49 7.760 7.182 0.578 1179 3 . 1 1 50 50 P HA H 50 4.580 4.434 0.146 1180 3 . 1 1 50 50 P C C 50 177.200 177.477 -0.277 1181 3 . 1 1 50 50 P CA C 50 61.800 63.148 -1.348 1182 3 . 1 1 50 50 P CB C 50 32.500 31.575 0.925 1183 3 . 1 1 51 51 E N N 51 123.400 123.988 -0.588 1184 3 . 1 1 51 51 E HA H 51 4.000 4.028 -0.028 1185 3 . 1 1 51 51 E C C 51 178.500 178.447 0.053 1186 3 . 1 1 51 51 E CA C 51 59.500 59.181 0.319 1187 3 . 1 1 51 51 E CB C 51 29.300 28.938 0.362 1188 3 . 1 1 51 51 E H H 51 8.890 8.612 0.278 1189 3 . 1 1 52 52 Q N N 52 115.200 118.935 -3.735 1190 3 . 1 1 52 52 Q HA H 52 4.100 4.071 0.029 1191 3 . 1 1 52 52 Q C C 52 177.300 178.246 -0.946 1192 3 . 1 1 52 52 Q CA C 52 58.600 58.743 -0.143 1193 3 . 1 1 52 52 Q CB C 52 27.700 28.251 -0.551 1194 3 . 1 1 52 52 Q H H 52 8.910 8.126 0.784 1195 3 . 1 1 53 53 V N N 53 114.900 121.084 -6.184 1196 3 . 1 1 53 53 V HA H 53 4.120 3.572 0.548 1197 3 . 1 1 53 53 V C C 53 176.100 177.581 -1.481 1198 3 . 1 1 53 53 V CA C 53 62.100 66.613 -4.513 1199 3 . 1 1 53 53 V CB C 53 31.900 31.195 0.705 1200 3 . 1 1 53 53 V H H 53 7.080 7.839 -0.759 1201 3 . 1 1 54 54 R N N 54 121.500 120.625 0.875 1202 3 . 1 1 54 54 R HA H 54 3.620 3.900 -0.280 1203 3 . 1 1 54 54 R C C 54 177.100 178.138 -1.038 1204 3 . 1 1 54 54 R CA C 54 60.400 59.205 1.195 1205 3 . 1 1 54 54 R CB C 54 29.700 29.960 -0.260 1206 3 . 1 1 54 54 R H H 54 7.510 7.968 -0.458 1207 3 . 1 1 55 55 K N N 55 116.800 117.649 -0.849 1208 3 . 1 1 55 55 K HA H 55 3.890 4.046 -0.156 1209 3 . 1 1 55 55 K C C 55 176.000 178.809 -2.809 1210 3 . 1 1 55 55 K CA C 55 59.600 59.354 0.246 1211 3 . 1 1 55 55 K CB C 55 31.800 32.209 -0.409 1212 3 . 1 1 55 55 K H H 55 8.170 7.840 0.330 1213 3 . 1 1 56 56 E N N 56 120.200 119.558 0.642 1214 3 . 1 1 56 56 E HA H 56 4.050 4.080 -0.030 1215 3 . 1 1 56 56 E CA C 56 59.100 59.232 -0.132 1216 3 . 1 1 56 56 E CB C 56 29.200 29.155 0.045 1217 3 . 1 1 56 56 E H H 56 7.600 7.742 -0.142 1218 3 . 1 1 57 57 L N N 57 120.200 121.095 -0.895 1219 3 . 1 1 57 57 L HA H 57 3.970 4.018 -0.048 1220 3 . 1 1 57 57 L C C 57 178.300 178.616 -0.316 1221 3 . 1 1 57 57 L CA C 57 57.700 57.702 -0.002 1222 3 . 1 1 57 57 L CB C 57 42.000 41.824 0.176 1223 3 . 1 1 57 57 L H H 57 7.980 7.854 0.126 1224 3 . 1 1 58 58 A N N 58 120.600 121.317 -0.717 1225 3 . 1 1 58 58 A HA H 58 3.400 3.809 -0.409 1226 3 . 1 1 58 58 A C C 58 178.600 178.992 -0.392 1227 3 . 1 1 58 58 A CA C 58 55.200 55.070 0.130 1228 3 . 1 1 58 58 A CB C 58 17.600 17.786 -0.186 1229 3 . 1 1 58 58 A H H 58 7.820 8.612 -0.792 1230 3 . 1 1 59 59 K N N 59 116.600 118.553 -1.953 1231 3 . 1 1 59 59 K HA H 59 3.990 3.891 0.099 1232 3 . 1 1 59 59 K C C 59 179.900 178.403 1.497 1233 3 . 1 1 59 59 K CA C 59 59.400 59.831 -0.431 1234 3 . 1 1 59 59 K CB C 59 32.000 32.583 -0.583 1235 3 . 1 1 59 59 K H H 59 7.630 7.855 -0.225 1236 3 . 1 1 60 60 E N N 60 120.700 118.913 1.787 1237 3 . 1 1 60 60 E HA H 60 4.390 4.039 0.351 1238 3 . 1 1 60 60 E C C 60 178.100 178.311 -0.211 1239 3 . 1 1 60 60 E CA C 60 58.100 59.595 -1.495 1240 3 . 1 1 60 60 E CB C 60 28.800 29.167 -0.367 1241 3 . 1 1 60 60 E H H 60 7.950 8.639 -0.689 1242 3 . 1 1 61 61 A N N 61 122.400 122.209 0.191 1243 3 . 1 1 61 61 A HA H 61 4.160 4.399 -0.239 1244 3 . 1 1 61 61 A C C 61 179.100 180.367 -1.267 1245 3 . 1 1 61 61 A CA C 61 56.000 55.226 0.774 1246 3 . 1 1 61 61 A CB C 61 17.300 18.251 -0.951 1247 3 . 1 1 61 61 A H H 61 8.300 8.027 0.273 1248 3 . 1 1 62 62 E N N 62 115.600 117.732 -2.132 1249 3 . 1 1 62 62 E HA H 62 4.040 4.082 -0.042 1250 3 . 1 1 62 62 E C C 62 179.200 179.397 -0.197 1251 3 . 1 1 62 62 E CA C 62 59.200 59.411 -0.211 1252 3 . 1 1 62 62 E CB C 62 29.300 29.137 0.163 1253 3 . 1 1 62 62 E H H 62 8.100 7.897 0.203 1254 3 . 1 1 63 63 R N N 63 122.800 120.845 1.955 1255 3 . 1 1 63 63 R HA H 63 4.040 4.231 -0.191 1256 3 . 1 1 63 63 R C C 63 179.100 179.036 0.064 1257 3 . 1 1 63 63 R CA C 63 59.600 58.383 1.217 1258 3 . 1 1 63 63 R CB C 63 29.800 29.872 -0.072 1259 3 . 1 1 63 63 R H H 63 8.250 7.935 0.315 1260 3 . 1 1 64 64 L N N 64 120.800 120.095 0.705 1261 3 . 1 1 64 64 L HA H 64 3.870 4.032 -0.162 1262 3 . 1 1 64 64 L C C 64 178.200 179.034 -0.834 1263 3 . 1 1 64 64 L CA C 64 57.500 57.959 -0.459 1264 3 . 1 1 64 64 L CB C 64 42.300 41.675 0.625 1265 3 . 1 1 64 64 L H H 64 8.460 8.794 -0.334 1266 3 . 1 1 65 65 A N N 65 120.200 121.952 -1.752 1267 3 . 1 1 65 65 A HA H 65 4.050 4.443 -0.393 1268 3 . 1 1 65 65 A C C 65 179.500 179.943 -0.443 1269 3 . 1 1 65 65 A CA C 65 55.200 55.848 -0.648 1270 3 . 1 1 65 65 A CB C 65 17.900 19.388 -1.488 1271 3 . 1 1 65 65 A H H 65 8.190 8.558 -0.368 1272 3 . 1 1 66 66 K N N 66 116.500 117.386 -0.886 1273 3 . 1 1 66 66 K HA H 66 4.190 4.099 0.091 1274 3 . 1 1 66 66 K C C 66 178.800 179.147 -0.347 1275 3 . 1 1 66 66 K CA C 66 58.900 59.592 -0.692 1276 3 . 1 1 66 66 K CB C 66 32.300 32.187 0.113 1277 3 . 1 1 66 66 K H H 66 7.700 8.332 -0.632 1278 3 . 1 1 67 67 E N N 67 120.200 119.356 0.844 1279 3 . 1 1 67 67 E HA H 67 3.840 3.908 -0.068 1280 3 . 1 1 67 67 E C C 67 178.000 177.674 0.326 1281 3 . 1 1 67 67 E CA C 67 59.100 59.065 0.035 1282 3 . 1 1 67 67 E CB C 67 29.300 29.441 -0.141 1283 3 . 1 1 67 67 E H H 67 8.270 8.069 0.201 1284 3 . 1 1 68 68 F N N 68 113.400 113.966 -0.566 1285 3 . 1 1 68 68 F HA H 68 4.760 4.591 0.169 1286 3 . 1 1 68 68 F C C 68 174.400 174.488 -0.088 1287 3 . 1 1 68 68 F CA C 68 56.300 57.576 -1.276 1288 3 . 1 1 68 68 F CB C 68 39.400 39.155 0.245 1289 3 . 1 1 68 68 F H H 68 7.800 7.413 0.387 1290 3 . 1 1 69 69 N N N 69 118.200 113.663 4.537 1291 3 . 1 1 69 69 N HA H 69 4.510 4.401 0.109 1292 3 . 1 1 69 69 N CA C 69 54.200 54.495 -0.295 1293 3 . 1 1 69 69 N CB C 69 37.000 37.058 -0.058 1294 3 . 1 1 69 69 N H H 69 7.950 7.925 0.025 1295 3 . 1 1 70 70 I N N 70 113.900 115.203 -1.303 1296 3 . 1 1 70 70 I HA H 70 4.950 4.551 0.399 1297 3 . 1 1 70 70 I CA C 70 59.800 59.264 0.536 1298 3 . 1 1 70 70 I CB C 70 40.000 39.846 0.154 1299 3 . 1 1 70 70 I H H 70 8.480 8.034 0.446 1300 3 . 1 1 71 71 T N N 71 113.600 118.111 -4.511 1301 3 . 1 1 71 71 T HA H 71 4.820 4.834 -0.014 1302 3 . 1 1 71 71 T C C 71 173.500 173.719 -0.219 1303 3 . 1 1 71 71 T CA C 71 61.500 62.146 -0.646 1304 3 . 1 1 71 71 T CB C 71 71.200 70.519 0.681 1305 3 . 1 1 71 71 T H H 71 8.520 8.777 -0.257 1306 3 . 1 1 72 72 V N N 72 122.600 125.363 -2.763 1307 3 . 1 1 72 72 V HA H 72 5.330 4.969 0.361 1308 3 . 1 1 72 72 V C C 72 173.200 173.997 -0.797 1309 3 . 1 1 72 72 V CA C 72 59.200 60.266 -1.066 1310 3 . 1 1 72 72 V CB C 72 35.800 34.567 1.233 1311 3 . 1 1 72 72 V H H 72 8.720 8.714 0.006 1312 3 . 1 1 73 73 T N N 73 119.300 121.208 -1.908 1313 3 . 1 1 73 73 T HA H 73 4.410 5.460 -1.050 1314 3 . 1 1 73 73 T CA C 73 60.100 60.666 -0.566 1315 3 . 1 1 73 73 T CB C 73 71.800 70.732 1.068 1316 3 . 1 1 73 73 T H H 73 8.430 8.919 -0.489 1317 3 . 1 1 74 74 Y N N 74 118.100 119.612 -1.512 1318 3 . 1 1 74 74 Y HA H 74 5.530 6.068 -0.538 1319 3 . 1 1 74 74 Y CA C 74 55.900 55.143 0.757 1320 3 . 1 1 74 74 Y CB C 74 41.600 42.043 -0.443 1321 3 . 1 1 74 74 Y H H 74 8.120 8.769 -0.649 1322 3 . 1 1 75 75 T N N 75 115.000 117.161 -2.161 1323 3 . 1 1 75 75 T HA H 75 4.590 4.910 -0.320 1324 3 . 1 1 75 75 T CA C 75 60.700 61.730 -1.030 1325 3 . 1 1 75 75 T CB C 75 71.700 69.593 2.107 1326 3 . 1 1 75 75 T H H 75 8.810 9.169 -0.359 1327 3 . 1 1 76 76 I N N 76 124.400 127.619 -3.219 1328 3 . 1 1 76 76 I HA H 76 4.800 4.891 -0.091 1329 3 . 1 1 76 76 I C C 76 175.300 175.236 0.064 1330 3 . 1 1 76 76 I CA C 76 59.900 60.681 -0.781 1331 3 . 1 1 76 76 I CB C 76 39.500 40.328 -0.828 1332 3 . 1 1 76 76 I H H 76 8.650 9.220 -0.570 1333 3 . 1 1 77 77 R N N 77 125.900 127.143 -1.243 1334 3 . 1 1 77 77 R HA H 77 4.570 4.900 -0.330 1335 3 . 1 1 77 77 R CA C 77 55.100 54.655 0.445 1336 3 . 1 1 77 77 R CB C 77 32.500 31.981 0.519 1337 3 . 1 1 77 77 R H H 77 8.680 8.958 -0.278 1338 3 . 1 1 78 78 L N N 78 124.400 125.259 -0.859 1339 3 . 1 1 78 78 L HA H 78 4.320 4.603 -0.283 1340 3 . 1 1 78 78 L C C 78 177.000 176.298 0.702 1341 3 . 1 1 78 78 L CA C 78 55.200 54.242 0.958 1342 3 . 1 1 78 78 L CB C 78 42.200 42.313 -0.113 1343 3 . 1 1 78 78 L H H 78 8.500 8.890 -0.390 1344 3 . 1 1 79 79 E N N 79 121.300 121.980 -0.680 1345 3 . 1 1 79 79 E HA H 79 4.150 4.298 -0.148 1346 3 . 1 1 79 79 E C C 79 173.700 176.417 -2.717 1347 3 . 1 1 79 79 E CA C 79 55.400 57.081 -1.681 1348 3 . 1 1 79 79 E CB C 79 30.100 30.673 -0.573 1349 3 . 1 1 79 79 E H H 79 8.310 8.577 -0.267 1350 3 . 1 1 80 80 H N N 80 125.300 122.459 2.841 1351 3 . 1 1 80 80 H HA H 80 4.580 4.742 -0.162 1352 3 . 1 1 80 80 H CA C 80 57.100 55.915 1.185 1353 3 . 1 1 80 80 H CB C 80 30.300 31.565 -1.265 1354 3 . 1 1 80 80 H H H 80 8.090 8.321 -0.231 1355 4 . 1 1 2 2 E N N 2 121.100 123.399 -2.299 1356 4 . 1 1 2 2 E HA H 2 5.260 5.179 0.081 1357 4 . 1 1 2 2 E C C 2 174.300 174.561 -0.261 1358 4 . 1 1 2 2 E CA C 2 54.300 54.940 -0.640 1359 4 . 1 1 2 2 E CB C 2 32.400 32.549 -0.149 1360 4 . 1 1 2 2 E H H 2 8.720 8.916 -0.196 1361 4 . 1 1 3 3 M N N 3 122.600 127.660 -5.060 1362 4 . 1 1 3 3 M HA H 3 5.120 5.122 -0.002 1363 4 . 1 1 3 3 M C C 3 172.600 173.811 -1.211 1364 4 . 1 1 3 3 M CA C 3 54.600 54.207 0.393 1365 4 . 1 1 3 3 M CB C 3 37.000 35.622 1.378 1366 4 . 1 1 3 3 M H H 3 8.990 8.897 0.093 1367 4 . 1 1 4 4 D N N 4 126.300 127.981 -1.681 1368 4 . 1 1 4 4 D HA H 4 5.650 5.076 0.574 1369 4 . 1 1 4 4 D C C 4 175.000 175.108 -0.108 1370 4 . 1 1 4 4 D CA C 4 52.600 53.561 -0.961 1371 4 . 1 1 4 4 D CB C 4 41.800 42.599 -0.799 1372 4 . 1 1 4 4 D H H 4 8.810 9.126 -0.316 1373 4 . 1 1 5 5 I N N 5 124.600 126.775 -2.175 1374 4 . 1 1 5 5 I HA H 5 4.470 4.649 -0.179 1375 4 . 1 1 5 5 I C C 5 173.600 174.887 -1.287 1376 4 . 1 1 5 5 I CA C 5 60.500 60.591 -0.091 1377 4 . 1 1 5 5 I CB C 5 41.100 40.179 0.921 1378 4 . 1 1 5 5 I H H 5 9.520 8.937 0.583 1379 4 . 1 1 6 6 R N N 6 127.500 127.524 -0.024 1380 4 . 1 1 6 6 R HA H 6 5.410 4.953 0.457 1381 4 . 1 1 6 6 R C C 6 175.300 175.105 0.195 1382 4 . 1 1 6 6 R CA C 6 54.400 54.980 -0.580 1383 4 . 1 1 6 6 R CB C 6 32.500 31.374 1.126 1384 4 . 1 1 6 6 R H H 6 8.970 9.224 -0.254 1385 4 . 1 1 7 7 F N N 7 125.400 124.040 1.360 1386 4 . 1 1 7 7 F HA H 7 5.720 5.069 0.651 1387 4 . 1 1 7 7 F C C 7 174.800 175.055 -0.255 1388 4 . 1 1 7 7 F CA C 7 56.000 57.606 -1.606 1389 4 . 1 1 7 7 F CB C 7 42.300 40.901 1.399 1390 4 . 1 1 7 7 F H H 7 9.530 9.155 0.375 1391 4 . 1 1 8 8 R N N 8 121.100 121.597 -0.497 1392 4 . 1 1 8 8 R HA H 8 5.700 5.193 0.507 1393 4 . 1 1 8 8 R C C 8 175.400 175.360 0.040 1394 4 . 1 1 8 8 R CA C 8 54.500 54.963 -0.463 1395 4 . 1 1 8 8 R CB C 8 33.800 33.620 0.180 1396 4 . 1 1 8 8 R H H 8 8.770 9.248 -0.478 1397 4 . 1 1 9 9 G N N 9 111.500 112.610 -1.110 1398 4 . 1 1 9 9 G C C 9 171.200 173.991 -2.791 1399 4 . 1 1 9 9 G CA C 9 45.200 45.737 -0.537 1400 4 . 1 1 9 9 G H H 9 8.630 8.520 0.110 1401 4 . 1 1 10 10 D N N 10 117.300 121.001 -3.701 1402 4 . 1 1 10 10 D HA H 10 4.710 4.472 0.238 1403 4 . 1 1 10 10 D C C 10 175.300 176.153 -0.853 1404 4 . 1 1 10 10 D CA C 10 53.400 54.792 -1.392 1405 4 . 1 1 10 10 D CB C 10 41.400 40.632 0.768 1406 4 . 1 1 10 10 D H H 10 8.230 9.051 -0.821 1407 4 . 1 1 11 11 D N N 11 119.000 121.478 -2.478 1408 4 . 1 1 11 11 D HA H 11 4.690 4.767 -0.077 1409 4 . 1 1 11 11 D C C 11 175.500 176.290 -0.790 1410 4 . 1 1 11 11 D CA C 11 52.600 53.979 -1.379 1411 4 . 1 1 11 11 D CB C 11 41.500 40.264 1.236 1412 4 . 1 1 11 11 D H H 11 7.400 7.494 -0.094 1413 4 . 1 1 12 12 L N N 12 125.800 126.916 -1.116 1414 4 . 1 1 12 12 L HA H 12 3.850 4.106 -0.256 1415 4 . 1 1 12 12 L C C 12 179.100 178.088 1.012 1416 4 . 1 1 12 12 L CA C 12 57.800 57.705 0.095 1417 4 . 1 1 12 12 L CB C 12 41.700 41.806 -0.106 1418 4 . 1 1 12 12 L H H 12 8.520 8.592 -0.072 1419 4 . 1 1 13 13 E N N 13 119.800 117.116 2.684 1420 4 . 1 1 13 13 E HA H 13 3.980 4.038 -0.058 1421 4 . 1 1 13 13 E C C 13 178.600 178.648 -0.048 1422 4 . 1 1 13 13 E CA C 13 59.300 59.204 0.096 1423 4 . 1 1 13 13 E CB C 13 29.100 29.008 0.092 1424 4 . 1 1 13 13 E H H 13 8.140 8.808 -0.668 1425 4 . 1 1 14 14 A N N 14 122.200 122.052 0.148 1426 4 . 1 1 14 14 A HA H 14 3.380 3.513 -0.133 1427 4 . 1 1 14 14 A C C 14 179.300 179.185 0.115 1428 4 . 1 1 14 14 A CA C 14 54.400 54.583 -0.183 1429 4 . 1 1 14 14 A CB C 14 18.700 18.247 0.453 1430 4 . 1 1 14 14 A H H 14 7.460 7.960 -0.500 1431 4 . 1 1 15 15 F N N 15 115.400 120.219 -4.819 1432 4 . 1 1 15 15 F HA H 15 3.850 3.942 -0.092 1433 4 . 1 1 15 15 F C C 15 177.000 177.021 -0.021 1434 4 . 1 1 15 15 F CA C 15 57.700 61.147 -3.447 1435 4 . 1 1 15 15 F CB C 15 37.500 39.045 -1.545 1436 4 . 1 1 15 15 F H H 15 7.380 8.342 -0.962 1437 4 . 1 1 16 16 E N N 16 118.800 118.786 0.014 1438 4 . 1 1 16 16 E HA H 16 3.660 3.697 -0.037 1439 4 . 1 1 16 16 E C C 16 178.700 178.376 0.324 1440 4 . 1 1 16 16 E CA C 16 59.800 59.694 0.106 1441 4 . 1 1 16 16 E CB C 16 29.100 28.904 0.196 1442 4 . 1 1 16 16 E H H 16 7.990 8.056 -0.066 1443 4 . 1 1 17 17 K N N 17 118.200 118.524 -0.324 1444 4 . 1 1 17 17 K HA H 17 3.780 3.861 -0.081 1445 4 . 1 1 17 17 K C C 17 179.000 178.407 0.593 1446 4 . 1 1 17 17 K CA C 17 59.600 59.232 0.368 1447 4 . 1 1 17 17 K CB C 17 32.400 32.087 0.313 1448 4 . 1 1 17 17 K H H 17 7.550 7.730 -0.180 1449 4 . 1 1 18 18 A N N 18 122.400 121.750 0.650 1450 4 . 1 1 18 18 A HA H 18 3.890 3.710 0.180 1451 4 . 1 1 18 18 A C C 18 178.900 179.513 -0.613 1452 4 . 1 1 18 18 A CA C 18 54.800 54.748 0.052 1453 4 . 1 1 18 18 A CB C 18 17.100 17.928 -0.828 1454 4 . 1 1 18 18 A H H 18 8.060 7.963 0.097 1455 4 . 1 1 19 19 L N N 19 118.700 118.635 0.065 1456 4 . 1 1 19 19 L HA H 19 3.690 3.880 -0.190 1457 4 . 1 1 19 19 L C C 19 177.700 177.989 -0.289 1458 4 . 1 1 19 19 L CA C 19 57.900 57.126 0.774 1459 4 . 1 1 19 19 L CB C 19 41.700 41.441 0.259 1460 4 . 1 1 19 19 L H H 19 8.280 7.264 1.016 1461 4 . 1 1 20 20 K N N 20 116.600 119.009 -2.409 1462 4 . 1 1 20 20 K HA H 20 3.780 3.821 -0.041 1463 4 . 1 1 20 20 K C C 20 179.700 178.882 0.818 1464 4 . 1 1 20 20 K CA C 20 60.000 59.771 0.229 1465 4 . 1 1 20 20 K CB C 20 32.400 32.186 0.214 1466 4 . 1 1 20 20 K H H 20 7.760 8.011 -0.251 1467 4 . 1 1 21 21 E N N 21 118.700 118.748 -0.048 1468 4 . 1 1 21 21 E HA H 21 4.300 4.023 0.277 1469 4 . 1 1 21 21 E C C 21 178.500 179.660 -1.160 1470 4 . 1 1 21 21 E CA C 21 58.400 59.407 -1.007 1471 4 . 1 1 21 21 E CB C 21 29.100 29.387 -0.287 1472 4 . 1 1 21 21 E H H 21 7.750 8.182 -0.432 1473 4 . 1 1 22 22 M N N 22 119.100 119.031 0.069 1474 4 . 1 1 22 22 M HA H 22 4.390 4.211 0.179 1475 4 . 1 1 22 22 M C C 22 178.800 178.994 -0.194 1476 4 . 1 1 22 22 M CA C 22 57.300 58.932 -1.632 1477 4 . 1 1 22 22 M CB C 22 31.200 33.088 -1.888 1478 4 . 1 1 22 22 M H H 22 8.300 7.902 0.398 1479 4 . 1 1 23 23 I N N 23 120.200 119.470 0.730 1480 4 . 1 1 23 23 I HA H 23 3.550 3.600 -0.050 1481 4 . 1 1 23 23 I C C 23 177.600 177.882 -0.282 1482 4 . 1 1 23 23 I CA C 23 66.100 64.979 1.121 1483 4 . 1 1 23 23 I CB C 23 37.700 36.904 0.796 1484 4 . 1 1 23 23 I H H 23 8.460 7.986 0.474 1485 4 . 1 1 24 24 R N N 24 120.200 121.028 -0.828 1486 4 . 1 1 24 24 R HA H 24 3.890 3.795 0.095 1487 4 . 1 1 24 24 R C C 24 179.400 178.587 0.813 1488 4 . 1 1 24 24 R CA C 24 59.900 59.804 0.096 1489 4 . 1 1 24 24 R CB C 24 30.200 29.786 0.414 1490 4 . 1 1 24 24 R H H 24 7.720 8.300 -0.580 1491 4 . 1 1 25 25 Q N N 25 117.100 118.340 -1.240 1492 4 . 1 1 25 25 Q HA H 25 3.930 3.855 0.075 1493 4 . 1 1 25 25 Q C C 25 177.600 178.305 -0.705 1494 4 . 1 1 25 25 Q CA C 25 58.000 58.484 -0.484 1495 4 . 1 1 25 25 Q CB C 25 27.800 28.671 -0.871 1496 4 . 1 1 25 25 Q H H 25 8.190 7.804 0.386 1497 4 . 1 1 26 26 A N N 26 120.300 122.667 -2.367 1498 4 . 1 1 26 26 A HA H 26 3.690 4.261 -0.571 1499 4 . 1 1 26 26 A C C 26 179.400 180.021 -0.621 1500 4 . 1 1 26 26 A CA C 26 54.200 55.215 -1.015 1501 4 . 1 1 26 26 A CB C 26 18.300 18.348 -0.048 1502 4 . 1 1 26 26 A H H 26 8.240 8.451 -0.211 1503 4 . 1 1 27 27 R N N 27 117.500 117.679 -0.179 1504 4 . 1 1 27 27 R HA H 27 4.070 4.083 -0.013 1505 4 . 1 1 27 27 R C C 27 178.900 178.796 0.104 1506 4 . 1 1 27 27 R CA C 27 58.500 59.689 -1.189 1507 4 . 1 1 27 27 R CB C 27 29.700 30.003 -0.303 1508 4 . 1 1 27 27 R H H 27 8.080 8.135 -0.055 1509 4 . 1 1 28 28 K N N 28 119.100 118.668 0.432 1510 4 . 1 1 28 28 K HA H 28 4.000 3.972 0.028 1511 4 . 1 1 28 28 K C C 28 176.900 177.637 -0.737 1512 4 . 1 1 28 28 K CA C 28 58.600 58.411 0.189 1513 4 . 1 1 28 28 K CB C 28 32.100 31.963 0.137 1514 4 . 1 1 28 28 K H H 28 7.520 7.490 0.030 1515 4 . 1 1 29 29 F N N 29 114.500 116.157 -1.657 1516 4 . 1 1 29 29 F HA H 29 4.930 4.582 0.348 1517 4 . 1 1 29 29 F C C 29 173.600 174.773 -1.173 1518 4 . 1 1 29 29 F CA C 29 55.800 57.486 -1.686 1519 4 . 1 1 29 29 F CB C 29 39.000 39.331 -0.331 1520 4 . 1 1 29 29 F H H 29 7.010 7.243 -0.233 1521 4 . 1 1 30 30 A N N 30 121.600 120.639 0.961 1522 4 . 1 1 30 30 A HA H 30 4.130 3.951 0.179 1523 4 . 1 1 30 30 A C C 30 176.700 176.983 -0.283 1524 4 . 1 1 30 30 A CA C 30 52.900 53.422 -0.522 1525 4 . 1 1 30 30 A CB C 30 17.000 17.483 -0.483 1526 4 . 1 1 30 30 A H H 30 7.830 7.875 -0.045 1527 4 . 1 1 31 31 G N N 31 105.400 105.387 0.013 1528 4 . 1 1 31 31 G C C 31 173.100 172.990 0.110 1529 4 . 1 1 31 31 G CA C 31 45.100 45.225 -0.125 1530 4 . 1 1 31 31 G H H 31 7.950 7.973 -0.023 1531 4 . 1 1 32 32 T N N 32 115.700 115.329 0.371 1532 4 . 1 1 32 32 T HA H 32 4.580 4.755 -0.175 1533 4 . 1 1 32 32 T C C 32 173.100 174.252 -1.152 1534 4 . 1 1 32 32 T CA C 32 61.900 63.018 -1.118 1535 4 . 1 1 32 32 T CB C 32 70.500 69.706 0.794 1536 4 . 1 1 32 32 T H H 32 8.220 8.366 -0.146 1537 4 . 1 1 33 33 V N N 33 125.300 127.840 -2.540 1538 4 . 1 1 33 33 V HA H 33 5.150 5.141 0.009 1539 4 . 1 1 33 33 V C C 33 175.300 174.529 0.771 1540 4 . 1 1 33 33 V CA C 33 60.800 60.855 -0.055 1541 4 . 1 1 33 33 V CB C 33 34.300 34.093 0.207 1542 4 . 1 1 33 33 V H H 33 8.610 8.890 -0.280 1543 4 . 1 1 34 34 T N N 34 120.200 122.843 -2.643 1544 4 . 1 1 34 34 T HA H 34 4.670 5.213 -0.543 1545 4 . 1 1 34 34 T CA C 34 60.200 59.831 0.369 1546 4 . 1 1 34 34 T CB C 34 71.600 71.578 0.022 1547 4 . 1 1 34 34 T H H 34 8.890 9.039 -0.149 1548 4 . 1 1 35 35 Y N N 35 118.100 120.488 -2.388 1549 4 . 1 1 35 35 Y HA H 35 5.720 6.234 -0.514 1550 4 . 1 1 35 35 Y C C 35 174.400 173.180 1.220 1551 4 . 1 1 35 35 Y CA C 35 56.200 55.836 0.364 1552 4 . 1 1 35 35 Y CB C 35 41.800 42.102 -0.302 1553 4 . 1 1 35 35 Y H H 35 8.360 8.681 -0.321 1554 4 . 1 1 36 36 T N N 36 115.200 113.534 1.666 1555 4 . 1 1 36 36 T HA H 36 4.400 5.150 -0.750 1556 4 . 1 1 36 36 T CA C 36 60.200 60.472 -0.272 1557 4 . 1 1 36 36 T CB C 36 71.800 71.903 -0.103 1558 4 . 1 1 36 36 T H H 36 9.020 9.034 -0.014 1559 4 . 1 1 37 37 L N N 37 129.300 125.949 3.351 1560 4 . 1 1 37 37 L HA H 37 5.020 5.211 -0.191 1561 4 . 1 1 37 37 L C C 37 174.900 174.543 0.357 1562 4 . 1 1 37 37 L CA C 37 54.400 54.004 0.396 1563 4 . 1 1 37 37 L CB C 37 43.800 41.928 1.872 1564 4 . 1 1 37 37 L H H 37 8.850 9.148 -0.298 1565 4 . 1 1 38 38 D N N 38 127.200 125.678 1.522 1566 4 . 1 1 38 38 D HA H 38 4.850 4.993 -0.143 1567 4 . 1 1 38 38 D CA C 38 53.000 52.786 0.214 1568 4 . 1 1 38 38 D CB C 38 42.300 41.896 0.404 1569 4 . 1 1 38 38 D H H 38 8.740 8.822 -0.082 1570 4 . 1 1 39 39 G N N 39 114.000 115.936 -1.936 1571 4 . 1 1 39 39 G C C 39 174.000 174.406 -0.406 1572 4 . 1 1 39 39 G CA C 39 47.400 47.334 0.066 1573 4 . 1 1 39 39 G H H 39 8.700 8.911 -0.211 1574 4 . 1 1 40 40 N N N 40 124.400 119.777 4.623 1575 4 . 1 1 40 40 N HA H 40 5.070 4.986 0.084 1576 4 . 1 1 40 40 N C C 40 173.100 174.801 -1.701 1577 4 . 1 1 40 40 N CA C 40 53.200 52.307 0.893 1578 4 . 1 1 40 40 N CB C 40 39.300 39.715 -0.415 1579 4 . 1 1 40 40 N H H 40 8.740 8.513 0.227 1580 4 . 1 1 41 41 D N N 41 118.500 120.013 -1.513 1581 4 . 1 1 41 41 D HA H 41 5.410 5.045 0.365 1582 4 . 1 1 41 41 D C C 41 173.600 174.583 -0.983 1583 4 . 1 1 41 41 D CA C 41 53.700 53.006 0.694 1584 4 . 1 1 41 41 D CB C 41 43.800 43.266 0.534 1585 4 . 1 1 41 41 D H H 41 7.980 7.967 0.013 1586 4 . 1 1 42 42 L N N 42 125.100 126.571 -1.471 1587 4 . 1 1 42 42 L HA H 42 4.960 5.043 -0.083 1588 4 . 1 1 42 42 L C C 42 173.600 175.522 -1.922 1589 4 . 1 1 42 42 L CA C 42 53.400 54.027 -0.627 1590 4 . 1 1 42 42 L CB C 42 43.700 44.148 -0.448 1591 4 . 1 1 42 42 L H H 42 8.520 9.205 -0.685 1592 4 . 1 1 43 43 E N N 43 127.800 127.543 0.257 1593 4 . 1 1 43 43 E HA H 43 5.280 4.789 0.491 1594 4 . 1 1 43 43 E C C 43 174.900 175.544 -0.644 1595 4 . 1 1 43 43 E CA C 43 54.500 55.785 -1.285 1596 4 . 1 1 43 43 E CB C 43 32.000 30.796 1.204 1597 4 . 1 1 43 43 E H H 43 8.990 9.302 -0.312 1598 4 . 1 1 44 44 I N N 44 126.300 128.560 -2.260 1599 4 . 1 1 44 44 I HA H 44 4.760 4.997 -0.237 1600 4 . 1 1 44 44 I C C 44 173.800 175.135 -1.335 1601 4 . 1 1 44 44 I CA C 44 60.000 60.584 -0.584 1602 4 . 1 1 44 44 I CB C 44 41.200 39.991 1.209 1603 4 . 1 1 44 44 I H H 44 9.590 9.507 0.083 1604 4 . 1 1 45 45 R N N 45 127.800 127.255 0.545 1605 4 . 1 1 45 45 R HA H 45 5.250 5.024 0.226 1606 4 . 1 1 45 45 R C C 45 175.300 175.045 0.255 1607 4 . 1 1 45 45 R CA C 45 55.000 54.500 0.500 1608 4 . 1 1 45 45 R CB C 45 31.700 31.924 -0.224 1609 4 . 1 1 45 45 R H H 45 9.130 9.293 -0.163 1610 4 . 1 1 46 46 I N N 46 125.800 125.019 0.781 1611 4 . 1 1 46 46 I HA H 46 5.150 4.957 0.193 1612 4 . 1 1 46 46 I C C 46 175.600 174.665 0.935 1613 4 . 1 1 46 46 I CA C 46 60.100 59.959 0.141 1614 4 . 1 1 46 46 I CB C 46 39.900 39.342 0.558 1615 4 . 1 1 46 46 I H H 46 9.180 9.095 0.085 1616 4 . 1 1 47 47 T N N 47 118.800 121.968 -3.168 1617 4 . 1 1 47 47 T HA H 47 5.010 4.751 0.259 1618 4 . 1 1 47 47 T C C 47 174.300 175.501 -1.201 1619 4 . 1 1 47 47 T CA C 47 60.100 61.126 -1.026 1620 4 . 1 1 47 47 T CB C 47 70.900 70.464 0.436 1621 4 . 1 1 47 47 T H H 47 9.020 9.186 -0.166 1622 4 . 1 1 48 48 G N N 48 109.000 114.470 -5.470 1623 4 . 1 1 48 48 G C C 48 174.700 173.964 0.736 1624 4 . 1 1 48 48 G CA C 48 46.200 46.740 -0.540 1625 4 . 1 1 48 48 G H H 48 8.350 8.474 -0.124 1626 4 . 1 1 49 49 V N N 49 114.200 113.560 0.640 1627 4 . 1 1 49 49 V HA H 49 4.260 4.681 -0.421 1628 4 . 1 1 49 49 V CA C 49 58.200 57.966 0.234 1629 4 . 1 1 49 49 V CB C 49 32.500 33.963 -1.463 1630 4 . 1 1 49 49 V H H 49 7.760 7.523 0.237 1631 4 . 1 1 50 50 P HA H 50 4.580 4.560 0.020 1632 4 . 1 1 50 50 P C C 50 177.200 177.715 -0.515 1633 4 . 1 1 50 50 P CA C 50 61.800 62.652 -0.852 1634 4 . 1 1 50 50 P CB C 50 32.500 32.127 0.373 1635 4 . 1 1 51 51 E N N 51 123.400 123.016 0.384 1636 4 . 1 1 51 51 E HA H 51 4.000 4.485 -0.485 1637 4 . 1 1 51 51 E C C 51 178.500 179.095 -0.595 1638 4 . 1 1 51 51 E CA C 51 59.500 59.762 -0.262 1639 4 . 1 1 51 51 E CB C 51 29.300 29.222 0.078 1640 4 . 1 1 51 51 E H H 51 8.890 8.652 0.238 1641 4 . 1 1 52 52 Q N N 52 115.200 118.246 -3.046 1642 4 . 1 1 52 52 Q HA H 52 4.100 4.062 0.038 1643 4 . 1 1 52 52 Q C C 52 177.300 176.999 0.301 1644 4 . 1 1 52 52 Q CA C 52 58.600 58.312 0.288 1645 4 . 1 1 52 52 Q CB C 52 27.700 27.677 0.023 1646 4 . 1 1 52 52 Q H H 52 8.910 8.470 0.440 1647 4 . 1 1 53 53 V N N 53 114.900 120.156 -5.256 1648 4 . 1 1 53 53 V HA H 53 4.120 3.967 0.153 1649 4 . 1 1 53 53 V C C 53 176.100 177.488 -1.388 1650 4 . 1 1 53 53 V CA C 53 62.100 65.161 -3.061 1651 4 . 1 1 53 53 V CB C 53 31.900 31.739 0.161 1652 4 . 1 1 53 53 V H H 53 7.080 7.484 -0.404 1653 4 . 1 1 54 54 R N N 54 121.500 122.144 -0.644 1654 4 . 1 1 54 54 R HA H 54 3.620 3.892 -0.272 1655 4 . 1 1 54 54 R C C 54 177.100 178.812 -1.712 1656 4 . 1 1 54 54 R CA C 54 60.400 59.768 0.632 1657 4 . 1 1 54 54 R CB C 54 29.700 29.838 -0.138 1658 4 . 1 1 54 54 R H H 54 7.510 7.806 -0.296 1659 4 . 1 1 55 55 K N N 55 116.800 118.100 -1.300 1660 4 . 1 1 55 55 K HA H 55 3.890 4.066 -0.176 1661 4 . 1 1 55 55 K C C 55 176.000 179.449 -3.449 1662 4 . 1 1 55 55 K CA C 55 59.600 59.327 0.273 1663 4 . 1 1 55 55 K CB C 55 31.800 32.164 -0.364 1664 4 . 1 1 55 55 K H H 55 8.170 8.054 0.116 1665 4 . 1 1 56 56 E N N 56 120.200 120.149 0.051 1666 4 . 1 1 56 56 E HA H 56 4.050 4.155 -0.105 1667 4 . 1 1 56 56 E CA C 56 59.100 58.835 0.265 1668 4 . 1 1 56 56 E CB C 56 29.200 29.966 -0.766 1669 4 . 1 1 56 56 E H H 56 7.600 7.943 -0.343 1670 4 . 1 1 57 57 L N N 57 120.200 120.287 -0.087 1671 4 . 1 1 57 57 L HA H 57 3.970 3.945 0.025 1672 4 . 1 1 57 57 L C C 57 178.300 178.693 -0.393 1673 4 . 1 1 57 57 L CA C 57 57.700 57.914 -0.214 1674 4 . 1 1 57 57 L CB C 57 42.000 41.562 0.438 1675 4 . 1 1 57 57 L H H 57 7.980 8.068 -0.088 1676 4 . 1 1 58 58 A N N 58 120.600 120.700 -0.100 1677 4 . 1 1 58 58 A HA H 58 3.400 3.537 -0.137 1678 4 . 1 1 58 58 A C C 58 178.600 178.799 -0.199 1679 4 . 1 1 58 58 A CA C 58 55.200 55.194 0.006 1680 4 . 1 1 58 58 A CB C 58 17.600 17.879 -0.279 1681 4 . 1 1 58 58 A H H 58 7.820 8.249 -0.429 1682 4 . 1 1 59 59 K N N 59 116.600 118.452 -1.852 1683 4 . 1 1 59 59 K HA H 59 3.990 3.936 0.054 1684 4 . 1 1 59 59 K C C 59 179.900 178.082 1.818 1685 4 . 1 1 59 59 K CA C 59 59.400 59.778 -0.378 1686 4 . 1 1 59 59 K CB C 59 32.000 32.372 -0.372 1687 4 . 1 1 59 59 K H H 59 7.630 7.908 -0.278 1688 4 . 1 1 60 60 E N N 60 120.700 118.522 2.178 1689 4 . 1 1 60 60 E HA H 60 4.390 4.134 0.256 1690 4 . 1 1 60 60 E C C 60 178.100 178.617 -0.517 1691 4 . 1 1 60 60 E CA C 60 58.100 58.621 -0.521 1692 4 . 1 1 60 60 E CB C 60 28.800 29.075 -0.275 1693 4 . 1 1 60 60 E H H 60 7.950 8.186 -0.236 1694 4 . 1 1 61 61 A N N 61 122.400 122.382 0.018 1695 4 . 1 1 61 61 A HA H 61 4.160 4.411 -0.251 1696 4 . 1 1 61 61 A C C 61 179.100 180.255 -1.155 1697 4 . 1 1 61 61 A CA C 61 56.000 54.996 1.004 1698 4 . 1 1 61 61 A CB C 61 17.300 18.323 -1.023 1699 4 . 1 1 61 61 A H H 61 8.300 8.462 -0.162 1700 4 . 1 1 62 62 E N N 62 115.600 117.982 -2.382 1701 4 . 1 1 62 62 E HA H 62 4.040 4.121 -0.081 1702 4 . 1 1 62 62 E C C 62 179.200 179.023 0.177 1703 4 . 1 1 62 62 E CA C 62 59.200 59.539 -0.339 1704 4 . 1 1 62 62 E CB C 62 29.300 29.179 0.121 1705 4 . 1 1 62 62 E H H 62 8.100 8.144 -0.044 1706 4 . 1 1 63 63 R N N 63 122.800 120.845 1.955 1707 4 . 1 1 63 63 R HA H 63 4.040 4.081 -0.041 1708 4 . 1 1 63 63 R C C 63 179.100 178.803 0.297 1709 4 . 1 1 63 63 R CA C 63 59.600 58.966 0.634 1710 4 . 1 1 63 63 R CB C 63 29.800 29.885 -0.085 1711 4 . 1 1 63 63 R H H 63 8.250 7.909 0.341 1712 4 . 1 1 64 64 L N N 64 120.800 120.075 0.725 1713 4 . 1 1 64 64 L HA H 64 3.870 4.240 -0.370 1714 4 . 1 1 64 64 L C C 64 178.200 179.540 -1.340 1715 4 . 1 1 64 64 L CA C 64 57.500 58.121 -0.621 1716 4 . 1 1 64 64 L CB C 64 42.300 41.691 0.609 1717 4 . 1 1 64 64 L H H 64 8.460 8.232 0.228 1718 4 . 1 1 65 65 A N N 65 120.200 122.166 -1.966 1719 4 . 1 1 65 65 A HA H 65 4.050 4.260 -0.210 1720 4 . 1 1 65 65 A C C 65 179.500 180.215 -0.715 1721 4 . 1 1 65 65 A CA C 65 55.200 55.892 -0.692 1722 4 . 1 1 65 65 A CB C 65 17.900 18.464 -0.564 1723 4 . 1 1 65 65 A H H 65 8.190 8.221 -0.031 1724 4 . 1 1 66 66 K N N 66 116.500 117.584 -1.084 1725 4 . 1 1 66 66 K HA H 66 4.190 4.049 0.141 1726 4 . 1 1 66 66 K C C 66 178.800 179.039 -0.239 1727 4 . 1 1 66 66 K CA C 66 58.900 59.157 -0.257 1728 4 . 1 1 66 66 K CB C 66 32.300 32.127 0.173 1729 4 . 1 1 66 66 K H H 66 7.700 8.235 -0.535 1730 4 . 1 1 67 67 E N N 67 120.200 119.140 1.060 1731 4 . 1 1 67 67 E HA H 67 3.840 3.947 -0.107 1732 4 . 1 1 67 67 E C C 67 178.000 177.667 0.333 1733 4 . 1 1 67 67 E CA C 67 59.100 58.677 0.423 1734 4 . 1 1 67 67 E CB C 67 29.300 30.078 -0.778 1735 4 . 1 1 67 67 E H H 67 8.270 8.193 0.077 1736 4 . 1 1 68 68 F N N 68 113.400 114.122 -0.722 1737 4 . 1 1 68 68 F HA H 68 4.760 4.601 0.159 1738 4 . 1 1 68 68 F C C 68 174.400 175.028 -0.628 1739 4 . 1 1 68 68 F CA C 68 56.300 57.484 -1.184 1740 4 . 1 1 68 68 F CB C 68 39.400 39.166 0.234 1741 4 . 1 1 68 68 F H H 68 7.800 7.680 0.120 1742 4 . 1 1 69 69 N N N 69 118.200 117.014 1.186 1743 4 . 1 1 69 69 N HA H 69 4.510 4.360 0.150 1744 4 . 1 1 69 69 N CA C 69 54.200 54.649 -0.449 1745 4 . 1 1 69 69 N CB C 69 37.000 38.152 -1.152 1746 4 . 1 1 69 69 N H H 69 7.950 8.078 -0.128 1747 4 . 1 1 70 70 I N N 70 113.900 116.922 -3.022 1748 4 . 1 1 70 70 I HA H 70 4.950 4.454 0.496 1749 4 . 1 1 70 70 I CA C 70 59.800 59.544 0.256 1750 4 . 1 1 70 70 I CB C 70 40.000 39.821 0.179 1751 4 . 1 1 70 70 I H H 70 8.480 7.637 0.843 1752 4 . 1 1 71 71 T N N 71 113.600 111.019 2.581 1753 4 . 1 1 71 71 T HA H 71 4.820 5.465 -0.645 1754 4 . 1 1 71 71 T C C 71 173.500 173.647 -0.147 1755 4 . 1 1 71 71 T CA C 71 61.500 59.752 1.748 1756 4 . 1 1 71 71 T CB C 71 71.200 71.899 -0.699 1757 4 . 1 1 71 71 T H H 71 8.520 8.685 -0.165 1758 4 . 1 1 72 72 V N N 72 122.600 120.389 2.211 1759 4 . 1 1 72 72 V HA H 72 5.330 4.864 0.466 1760 4 . 1 1 72 72 V C C 72 173.200 173.758 -0.558 1761 4 . 1 1 72 72 V CA C 72 59.200 60.444 -1.244 1762 4 . 1 1 72 72 V CB C 72 35.800 35.164 0.636 1763 4 . 1 1 72 72 V H H 72 8.720 8.607 0.113 1764 4 . 1 1 73 73 T N N 73 119.300 120.217 -0.917 1765 4 . 1 1 73 73 T HA H 73 4.410 5.195 -0.785 1766 4 . 1 1 73 73 T CA C 73 60.100 60.282 -0.182 1767 4 . 1 1 73 73 T CB C 73 71.800 71.164 0.636 1768 4 . 1 1 73 73 T H H 73 8.430 8.988 -0.558 1769 4 . 1 1 74 74 Y N N 74 118.100 119.433 -1.333 1770 4 . 1 1 74 74 Y HA H 74 5.530 5.980 -0.450 1771 4 . 1 1 74 74 Y CA C 74 55.900 55.267 0.633 1772 4 . 1 1 74 74 Y CB C 74 41.600 41.832 -0.232 1773 4 . 1 1 74 74 Y H H 74 8.120 8.500 -0.380 1774 4 . 1 1 75 75 T N N 75 115.000 118.246 -3.246 1775 4 . 1 1 75 75 T HA H 75 4.590 4.941 -0.351 1776 4 . 1 1 75 75 T CA C 75 60.700 61.646 -0.946 1777 4 . 1 1 75 75 T CB C 75 71.700 70.062 1.638 1778 4 . 1 1 75 75 T H H 75 8.810 8.714 0.096 1779 4 . 1 1 76 76 I N N 76 124.400 128.730 -4.330 1780 4 . 1 1 76 76 I HA H 76 4.800 4.650 0.150 1781 4 . 1 1 76 76 I C C 76 175.300 175.498 -0.198 1782 4 . 1 1 76 76 I CA C 76 59.900 60.249 -0.349 1783 4 . 1 1 76 76 I CB C 76 39.500 39.125 0.375 1784 4 . 1 1 76 76 I H H 76 8.650 9.287 -0.637 1785 4 . 1 1 77 77 R N N 77 125.900 127.807 -1.907 1786 4 . 1 1 77 77 R CA C 77 55.100 56.147 -1.047 1787 4 . 1 1 77 77 R CB C 77 32.500 30.448 2.052 1788 4 . 1 1 77 77 R H H 77 8.680 8.942 -0.262 1789 4 . 1 1 78 78 L N N 78 124.400 126.625 -2.225 1790 4 . 1 1 78 78 L HA H 78 4.320 4.987 -0.667 1791 4 . 1 1 78 78 L C C 78 177.000 175.437 1.563 1792 4 . 1 1 78 78 L CA C 78 55.200 53.697 1.503 1793 4 . 1 1 78 78 L CB C 78 42.200 45.521 -3.321 1794 4 . 1 1 78 78 L H H 78 8.500 9.032 -0.532 1795 4 . 1 1 79 79 E N N 79 121.300 128.083 -6.783 1796 4 . 1 1 79 79 E HA H 79 4.150 4.572 -0.422 1797 4 . 1 1 79 79 E C C 79 173.700 176.290 -2.590 1798 4 . 1 1 79 79 E CA C 79 55.400 56.808 -1.408 1799 4 . 1 1 79 79 E CB C 79 30.100 30.361 -0.261 1800 4 . 1 1 79 79 E H H 79 8.310 8.805 -0.495 1801 4 . 1 1 80 80 H N N 80 125.300 126.367 -1.067 1802 4 . 1 1 80 80 H HA H 80 4.580 4.725 -0.145 1803 4 . 1 1 80 80 H CA C 80 57.100 54.665 2.435 1804 4 . 1 1 80 80 H CB C 80 30.300 29.145 1.155 1805 4 . 1 1 80 80 H H H 80 8.090 8.927 -0.837 1806 5 . 1 1 2 2 E N N 2 121.100 124.168 -3.068 1807 5 . 1 1 2 2 E HA H 2 5.260 4.833 0.427 1808 5 . 1 1 2 2 E C C 2 174.300 174.849 -0.549 1809 5 . 1 1 2 2 E CA C 2 54.300 55.556 -1.256 1810 5 . 1 1 2 2 E CB C 2 32.400 31.636 0.764 1811 5 . 1 1 2 2 E H H 2 8.720 8.881 -0.161 1812 5 . 1 1 3 3 M N N 3 122.600 124.905 -2.305 1813 5 . 1 1 3 3 M HA H 3 5.120 5.130 -0.010 1814 5 . 1 1 3 3 M C C 3 172.600 174.158 -1.558 1815 5 . 1 1 3 3 M CA C 3 54.600 53.869 0.731 1816 5 . 1 1 3 3 M CB C 3 37.000 34.487 2.513 1817 5 . 1 1 3 3 M H H 3 8.990 9.209 -0.219 1818 5 . 1 1 4 4 D N N 4 126.300 128.535 -2.235 1819 5 . 1 1 4 4 D HA H 4 5.650 5.020 0.630 1820 5 . 1 1 4 4 D C C 4 175.000 175.373 -0.373 1821 5 . 1 1 4 4 D CA C 4 52.600 53.069 -0.469 1822 5 . 1 1 4 4 D CB C 4 41.800 41.913 -0.113 1823 5 . 1 1 4 4 D H H 4 8.810 9.296 -0.486 1824 5 . 1 1 5 5 I N N 5 124.600 127.163 -2.563 1825 5 . 1 1 5 5 I HA H 5 4.470 4.983 -0.513 1826 5 . 1 1 5 5 I C C 5 173.600 174.674 -1.074 1827 5 . 1 1 5 5 I CA C 5 60.500 60.622 -0.122 1828 5 . 1 1 5 5 I CB C 5 41.100 40.331 0.769 1829 5 . 1 1 5 5 I H H 5 9.520 9.223 0.297 1830 5 . 1 1 6 6 R N N 6 127.500 125.744 1.756 1831 5 . 1 1 6 6 R HA H 6 5.410 5.507 -0.097 1832 5 . 1 1 6 6 R C C 6 175.300 175.103 0.197 1833 5 . 1 1 6 6 R CA C 6 54.400 54.639 -0.239 1834 5 . 1 1 6 6 R CB C 6 32.500 32.460 0.040 1835 5 . 1 1 6 6 R H H 6 8.970 9.041 -0.071 1836 5 . 1 1 7 7 F N N 7 125.400 122.802 2.598 1837 5 . 1 1 7 7 F HA H 7 5.720 4.947 0.773 1838 5 . 1 1 7 7 F C C 7 174.800 174.803 -0.003 1839 5 . 1 1 7 7 F CA C 7 56.000 57.518 -1.518 1840 5 . 1 1 7 7 F CB C 7 42.300 41.053 1.247 1841 5 . 1 1 7 7 F H H 7 9.530 9.364 0.166 1842 5 . 1 1 8 8 R N N 8 121.100 121.746 -0.646 1843 5 . 1 1 8 8 R HA H 8 5.700 5.359 0.341 1844 5 . 1 1 8 8 R C C 8 175.400 174.950 0.450 1845 5 . 1 1 8 8 R CA C 8 54.500 54.538 -0.038 1846 5 . 1 1 8 8 R CB C 8 33.800 33.303 0.497 1847 5 . 1 1 8 8 R H H 8 8.770 8.914 -0.144 1848 5 . 1 1 9 9 G N N 9 111.500 113.925 -2.425 1849 5 . 1 1 9 9 G C C 9 171.200 174.488 -3.288 1850 5 . 1 1 9 9 G CA C 9 45.200 44.269 0.931 1851 5 . 1 1 9 9 G H H 9 8.630 8.880 -0.250 1852 5 . 1 1 10 10 D N N 10 117.300 122.229 -4.929 1853 5 . 1 1 10 10 D HA H 10 4.710 4.474 0.236 1854 5 . 1 1 10 10 D C C 10 175.300 176.181 -0.881 1855 5 . 1 1 10 10 D CA C 10 53.400 56.818 -3.418 1856 5 . 1 1 10 10 D CB C 10 41.400 41.847 -0.447 1857 5 . 1 1 10 10 D H H 10 8.230 8.534 -0.304 1858 5 . 1 1 11 11 D N N 11 119.000 117.469 1.531 1859 5 . 1 1 11 11 D HA H 11 4.690 4.723 -0.033 1860 5 . 1 1 11 11 D C C 11 175.500 176.067 -0.567 1861 5 . 1 1 11 11 D CA C 11 52.600 52.651 -0.051 1862 5 . 1 1 11 11 D CB C 11 41.500 41.437 0.063 1863 5 . 1 1 11 11 D H H 11 7.400 7.790 -0.390 1864 5 . 1 1 12 12 L N N 12 125.800 120.108 5.692 1865 5 . 1 1 12 12 L HA H 12 3.850 4.229 -0.379 1866 5 . 1 1 12 12 L C C 12 179.100 178.435 0.665 1867 5 . 1 1 12 12 L CA C 12 57.800 57.047 0.753 1868 5 . 1 1 12 12 L CB C 12 41.700 42.731 -1.031 1869 5 . 1 1 12 12 L H H 12 8.520 8.656 -0.136 1870 5 . 1 1 13 13 E N N 13 119.800 117.451 2.349 1871 5 . 1 1 13 13 E HA H 13 3.980 4.038 -0.058 1872 5 . 1 1 13 13 E C C 13 178.600 178.392 0.208 1873 5 . 1 1 13 13 E CA C 13 59.300 58.787 0.513 1874 5 . 1 1 13 13 E CB C 13 29.100 28.371 0.729 1875 5 . 1 1 13 13 E H H 13 8.140 8.321 -0.181 1876 5 . 1 1 14 14 A N N 14 122.200 122.974 -0.774 1877 5 . 1 1 14 14 A HA H 14 3.380 3.326 0.054 1878 5 . 1 1 14 14 A C C 14 179.300 179.257 0.043 1879 5 . 1 1 14 14 A CA C 14 54.400 54.425 -0.025 1880 5 . 1 1 14 14 A CB C 14 18.700 17.717 0.983 1881 5 . 1 1 14 14 A H H 14 7.460 7.793 -0.333 1882 5 . 1 1 15 15 F N N 15 115.400 120.035 -4.635 1883 5 . 1 1 15 15 F HA H 15 3.850 3.985 -0.135 1884 5 . 1 1 15 15 F C C 15 177.000 177.333 -0.333 1885 5 . 1 1 15 15 F CA C 15 57.700 61.064 -3.364 1886 5 . 1 1 15 15 F CB C 15 37.500 39.507 -2.007 1887 5 . 1 1 15 15 F H H 15 7.380 7.984 -0.604 1888 5 . 1 1 16 16 E N N 16 118.800 117.959 0.841 1889 5 . 1 1 16 16 E HA H 16 3.660 3.328 0.332 1890 5 . 1 1 16 16 E C C 16 178.700 178.913 -0.213 1891 5 . 1 1 16 16 E CA C 16 59.800 59.439 0.361 1892 5 . 1 1 16 16 E CB C 16 29.100 29.269 -0.169 1893 5 . 1 1 16 16 E H H 16 7.990 8.186 -0.196 1894 5 . 1 1 17 17 K N N 17 118.200 119.439 -1.239 1895 5 . 1 1 17 17 K HA H 17 3.780 3.953 -0.173 1896 5 . 1 1 17 17 K C C 17 179.000 178.745 0.255 1897 5 . 1 1 17 17 K CA C 17 59.600 59.478 0.122 1898 5 . 1 1 17 17 K CB C 17 32.400 32.496 -0.096 1899 5 . 1 1 17 17 K H H 17 7.550 8.043 -0.493 1900 5 . 1 1 18 18 A N N 18 122.400 121.601 0.799 1901 5 . 1 1 18 18 A HA H 18 3.890 4.002 -0.112 1902 5 . 1 1 18 18 A C C 18 178.900 179.596 -0.696 1903 5 . 1 1 18 18 A CA C 18 54.800 54.963 -0.163 1904 5 . 1 1 18 18 A CB C 18 17.100 18.248 -1.148 1905 5 . 1 1 18 18 A H H 18 8.060 7.169 0.891 1906 5 . 1 1 19 19 L N N 19 118.700 119.201 -0.501 1907 5 . 1 1 19 19 L HA H 19 3.690 3.895 -0.205 1908 5 . 1 1 19 19 L C C 19 177.700 178.290 -0.590 1909 5 . 1 1 19 19 L CA C 19 57.900 57.555 0.345 1910 5 . 1 1 19 19 L CB C 19 41.700 41.077 0.623 1911 5 . 1 1 19 19 L H H 19 8.280 7.422 0.858 1912 5 . 1 1 20 20 K N N 20 116.600 118.483 -1.883 1913 5 . 1 1 20 20 K HA H 20 3.780 3.770 0.010 1914 5 . 1 1 20 20 K C C 20 179.700 178.548 1.152 1915 5 . 1 1 20 20 K CA C 20 60.000 59.534 0.466 1916 5 . 1 1 20 20 K CB C 20 32.400 32.100 0.300 1917 5 . 1 1 20 20 K H H 20 7.760 8.134 -0.374 1918 5 . 1 1 21 21 E N N 21 118.700 119.181 -0.481 1919 5 . 1 1 21 21 E HA H 21 4.300 4.043 0.257 1920 5 . 1 1 21 21 E C C 21 178.500 179.400 -0.900 1921 5 . 1 1 21 21 E CA C 21 58.400 59.179 -0.779 1922 5 . 1 1 21 21 E CB C 21 29.100 29.235 -0.135 1923 5 . 1 1 21 21 E H H 21 7.750 7.905 -0.155 1924 5 . 1 1 22 22 M N N 22 119.100 119.213 -0.113 1925 5 . 1 1 22 22 M HA H 22 4.390 4.127 0.263 1926 5 . 1 1 22 22 M C C 22 178.800 178.666 0.134 1927 5 . 1 1 22 22 M CA C 22 57.300 58.835 -1.535 1928 5 . 1 1 22 22 M CB C 22 31.200 32.971 -1.771 1929 5 . 1 1 22 22 M H H 22 8.300 7.959 0.341 1930 5 . 1 1 23 23 I N N 23 120.200 119.579 0.621 1931 5 . 1 1 23 23 I HA H 23 3.550 3.660 -0.110 1932 5 . 1 1 23 23 I C C 23 177.600 177.727 -0.127 1933 5 . 1 1 23 23 I CA C 23 66.100 65.094 1.006 1934 5 . 1 1 23 23 I CB C 23 37.700 37.628 0.072 1935 5 . 1 1 23 23 I H H 23 8.460 8.156 0.304 1936 5 . 1 1 24 24 R N N 24 120.200 121.141 -0.941 1937 5 . 1 1 24 24 R HA H 24 3.890 3.885 0.005 1938 5 . 1 1 24 24 R C C 24 179.400 178.981 0.419 1939 5 . 1 1 24 24 R CA C 24 59.900 59.992 -0.092 1940 5 . 1 1 24 24 R CB C 24 30.200 30.151 0.049 1941 5 . 1 1 24 24 R H H 24 7.720 8.138 -0.418 1942 5 . 1 1 25 25 Q N N 25 117.100 118.196 -1.096 1943 5 . 1 1 25 25 Q HA H 25 3.930 4.076 -0.146 1944 5 . 1 1 25 25 Q C C 25 177.600 178.659 -1.059 1945 5 . 1 1 25 25 Q CA C 25 58.000 58.703 -0.703 1946 5 . 1 1 25 25 Q CB C 25 27.800 28.465 -0.665 1947 5 . 1 1 25 25 Q H H 25 8.190 7.930 0.260 1948 5 . 1 1 26 26 A N N 26 120.300 122.742 -2.442 1949 5 . 1 1 26 26 A HA H 26 3.690 4.200 -0.510 1950 5 . 1 1 26 26 A C C 26 179.400 179.999 -0.599 1951 5 . 1 1 26 26 A CA C 26 54.200 55.502 -1.302 1952 5 . 1 1 26 26 A CB C 26 18.300 18.333 -0.033 1953 5 . 1 1 26 26 A H H 26 8.240 8.301 -0.061 1954 5 . 1 1 27 27 R N N 27 117.500 117.494 0.006 1955 5 . 1 1 27 27 R HA H 27 4.070 4.116 -0.046 1956 5 . 1 1 27 27 R C C 27 178.900 179.358 -0.458 1957 5 . 1 1 27 27 R CA C 27 58.500 59.535 -1.035 1958 5 . 1 1 27 27 R CB C 27 29.700 29.830 -0.130 1959 5 . 1 1 27 27 R H H 27 8.080 8.347 -0.267 1960 5 . 1 1 28 28 K N N 28 119.100 119.620 -0.520 1961 5 . 1 1 28 28 K HA H 28 4.000 3.865 0.135 1962 5 . 1 1 28 28 K C C 28 176.900 175.745 1.155 1963 5 . 1 1 28 28 K CA C 28 58.600 58.787 -0.187 1964 5 . 1 1 28 28 K CB C 28 32.100 32.109 -0.009 1965 5 . 1 1 28 28 K H H 28 7.520 7.921 -0.401 1966 5 . 1 1 29 29 F N N 29 114.500 116.311 -1.811 1967 5 . 1 1 29 29 F HA H 29 4.930 4.829 0.101 1968 5 . 1 1 29 29 F C C 29 173.600 176.213 -2.613 1969 5 . 1 1 29 29 F CA C 29 55.800 57.039 -1.239 1970 5 . 1 1 29 29 F CB C 29 39.000 41.766 -2.766 1971 5 . 1 1 29 29 F H H 29 7.010 8.033 -1.023 1972 5 . 1 1 30 30 A N N 30 121.600 122.827 -1.227 1973 5 . 1 1 30 30 A HA H 30 4.130 4.399 -0.269 1974 5 . 1 1 30 30 A C C 30 176.700 177.937 -1.237 1975 5 . 1 1 30 30 A CA C 30 52.900 52.485 0.415 1976 5 . 1 1 30 30 A CB C 30 17.000 19.210 -2.210 1977 5 . 1 1 30 30 A H H 30 7.830 8.656 -0.826 1978 5 . 1 1 31 31 G N N 31 105.400 107.032 -1.632 1979 5 . 1 1 31 31 G C C 31 173.100 173.357 -0.257 1980 5 . 1 1 31 31 G CA C 31 45.100 46.810 -1.710 1981 5 . 1 1 31 31 G H H 31 7.950 8.303 -0.353 1982 5 . 1 1 32 32 T N N 32 115.700 120.907 -5.207 1983 5 . 1 1 32 32 T HA H 32 4.580 4.381 0.199 1984 5 . 1 1 32 32 T C C 32 173.100 174.213 -1.113 1985 5 . 1 1 32 32 T CA C 32 61.900 63.761 -1.861 1986 5 . 1 1 32 32 T CB C 32 70.500 69.230 1.270 1987 5 . 1 1 32 32 T H H 32 8.220 8.686 -0.466 1988 5 . 1 1 33 33 V N N 33 125.300 128.762 -3.462 1989 5 . 1 1 33 33 V HA H 33 5.150 4.650 0.500 1990 5 . 1 1 33 33 V C C 33 175.300 174.853 0.447 1991 5 . 1 1 33 33 V CA C 33 60.800 61.263 -0.463 1992 5 . 1 1 33 33 V CB C 33 34.300 32.909 1.391 1993 5 . 1 1 33 33 V H H 33 8.610 8.977 -0.367 1994 5 . 1 1 34 34 T N N 34 120.200 122.511 -2.311 1995 5 . 1 1 34 34 T HA H 34 4.670 5.320 -0.650 1996 5 . 1 1 34 34 T CA C 34 60.200 59.663 0.537 1997 5 . 1 1 34 34 T CB C 34 71.600 71.596 0.004 1998 5 . 1 1 34 34 T H H 34 8.890 8.880 0.010 1999 5 . 1 1 35 35 Y N N 35 118.100 122.690 -4.590 2000 5 . 1 1 35 35 Y HA H 35 5.720 6.462 -0.742 2001 5 . 1 1 35 35 Y C C 35 174.400 173.277 1.123 2002 5 . 1 1 35 35 Y CA C 35 56.200 55.394 0.806 2003 5 . 1 1 35 35 Y CB C 35 41.800 42.372 -0.572 2004 5 . 1 1 35 35 Y H H 35 8.360 8.658 -0.298 2005 5 . 1 1 36 36 T N N 36 115.200 113.740 1.460 2006 5 . 1 1 36 36 T HA H 36 4.400 5.229 -0.829 2007 5 . 1 1 36 36 T CA C 36 60.200 59.960 0.240 2008 5 . 1 1 36 36 T CB C 36 71.800 71.760 0.040 2009 5 . 1 1 36 36 T H H 36 9.020 9.040 -0.020 2010 5 . 1 1 37 37 L N N 37 129.300 125.636 3.664 2011 5 . 1 1 37 37 L HA H 37 5.020 5.339 -0.319 2012 5 . 1 1 37 37 L C C 37 174.900 175.224 -0.324 2013 5 . 1 1 37 37 L CA C 37 54.400 53.454 0.946 2014 5 . 1 1 37 37 L CB C 37 43.800 43.944 -0.144 2015 5 . 1 1 37 37 L H H 37 8.850 8.918 -0.068 2016 5 . 1 1 38 38 D N N 38 127.200 124.531 2.669 2017 5 . 1 1 38 38 D HA H 38 4.850 4.922 -0.072 2018 5 . 1 1 38 38 D CA C 38 53.000 53.168 -0.168 2019 5 . 1 1 38 38 D CB C 38 42.300 42.964 -0.664 2020 5 . 1 1 38 38 D H H 38 8.740 8.500 0.240 2021 5 . 1 1 39 39 G N N 39 114.000 116.447 -2.447 2022 5 . 1 1 39 39 G C C 39 174.000 174.450 -0.450 2023 5 . 1 1 39 39 G CA C 39 47.400 47.291 0.109 2024 5 . 1 1 39 39 G H H 39 8.700 9.055 -0.355 2025 5 . 1 1 40 40 N N N 40 124.400 121.171 3.229 2026 5 . 1 1 40 40 N HA H 40 5.070 4.961 0.109 2027 5 . 1 1 40 40 N C C 40 173.100 174.560 -1.460 2028 5 . 1 1 40 40 N CA C 40 53.200 52.341 0.859 2029 5 . 1 1 40 40 N CB C 40 39.300 39.833 -0.533 2030 5 . 1 1 40 40 N H H 40 8.740 8.312 0.428 2031 5 . 1 1 41 41 D N N 41 118.500 120.486 -1.986 2032 5 . 1 1 41 41 D HA H 41 5.410 5.039 0.371 2033 5 . 1 1 41 41 D C C 41 173.600 174.644 -1.044 2034 5 . 1 1 41 41 D CA C 41 53.700 53.726 -0.026 2035 5 . 1 1 41 41 D CB C 41 43.800 41.664 2.136 2036 5 . 1 1 41 41 D H H 41 7.980 7.930 0.050 2037 5 . 1 1 42 42 L N N 42 125.100 126.845 -1.745 2038 5 . 1 1 42 42 L HA H 42 4.960 5.050 -0.090 2039 5 . 1 1 42 42 L C C 42 173.600 174.995 -1.395 2040 5 . 1 1 42 42 L CA C 42 53.400 53.998 -0.598 2041 5 . 1 1 42 42 L CB C 42 43.700 44.269 -0.569 2042 5 . 1 1 42 42 L H H 42 8.520 9.376 -0.856 2043 5 . 1 1 43 43 E N N 43 127.800 126.379 1.421 2044 5 . 1 1 43 43 E HA H 43 5.280 4.793 0.487 2045 5 . 1 1 43 43 E C C 43 174.900 175.420 -0.520 2046 5 . 1 1 43 43 E CA C 43 54.500 56.140 -1.640 2047 5 . 1 1 43 43 E CB C 43 32.000 30.297 1.703 2048 5 . 1 1 43 43 E H H 43 8.990 9.192 -0.202 2049 5 . 1 1 44 44 I N N 44 126.300 127.119 -0.819 2050 5 . 1 1 44 44 I HA H 44 4.760 4.777 -0.017 2051 5 . 1 1 44 44 I C C 44 173.800 174.357 -0.557 2052 5 . 1 1 44 44 I CA C 44 60.000 60.468 -0.468 2053 5 . 1 1 44 44 I CB C 44 41.200 38.665 2.535 2054 5 . 1 1 44 44 I H H 44 9.590 9.351 0.239 2055 5 . 1 1 45 45 R N N 45 127.800 129.050 -1.250 2056 5 . 1 1 45 45 R HA H 45 5.250 5.601 -0.351 2057 5 . 1 1 45 45 R C C 45 175.300 174.656 0.644 2058 5 . 1 1 45 45 R CA C 45 55.000 54.765 0.235 2059 5 . 1 1 45 45 R CB C 45 31.700 32.522 -0.822 2060 5 . 1 1 45 45 R H H 45 9.130 9.539 -0.409 2061 5 . 1 1 46 46 I N N 46 125.800 128.802 -3.002 2062 5 . 1 1 46 46 I HA H 46 5.150 4.887 0.263 2063 5 . 1 1 46 46 I C C 46 175.600 175.294 0.306 2064 5 . 1 1 46 46 I CA C 46 60.100 60.862 -0.762 2065 5 . 1 1 46 46 I CB C 46 39.900 39.180 0.720 2066 5 . 1 1 46 46 I H H 46 9.180 9.099 0.081 2067 5 . 1 1 47 47 T N N 47 118.800 121.018 -2.218 2068 5 . 1 1 47 47 T HA H 47 5.010 4.757 0.253 2069 5 . 1 1 47 47 T C C 47 174.300 175.027 -0.727 2070 5 . 1 1 47 47 T CA C 47 60.100 61.251 -1.151 2071 5 . 1 1 47 47 T CB C 47 70.900 71.529 -0.629 2072 5 . 1 1 47 47 T H H 47 9.020 8.996 0.024 2073 5 . 1 1 48 48 G N N 48 109.000 114.541 -5.541 2074 5 . 1 1 48 48 G C C 48 174.700 173.942 0.758 2075 5 . 1 1 48 48 G CA C 48 46.200 46.939 -0.739 2076 5 . 1 1 48 48 G H H 48 8.350 8.432 -0.082 2077 5 . 1 1 49 49 V N N 49 114.200 113.560 0.640 2078 5 . 1 1 49 49 V HA H 49 4.260 4.784 -0.524 2079 5 . 1 1 49 49 V CA C 49 58.200 58.071 0.129 2080 5 . 1 1 49 49 V CB C 49 32.500 33.655 -1.155 2081 5 . 1 1 49 49 V H H 49 7.760 7.664 0.096 2082 5 . 1 1 50 50 P HA H 50 4.580 4.566 0.014 2083 5 . 1 1 50 50 P C C 50 177.200 177.474 -0.274 2084 5 . 1 1 50 50 P CA C 50 61.800 63.107 -1.307 2085 5 . 1 1 50 50 P CB C 50 32.500 31.819 0.681 2086 5 . 1 1 51 51 E N N 51 123.400 123.411 -0.011 2087 5 . 1 1 51 51 E HA H 51 4.000 3.960 0.040 2088 5 . 1 1 51 51 E C C 51 178.500 178.656 -0.156 2089 5 . 1 1 51 51 E CA C 51 59.500 59.133 0.367 2090 5 . 1 1 51 51 E CB C 51 29.300 28.934 0.366 2091 5 . 1 1 51 51 E H H 51 8.890 8.623 0.267 2092 5 . 1 1 52 52 Q N N 52 115.200 119.414 -4.214 2093 5 . 1 1 52 52 Q HA H 52 4.100 4.047 0.053 2094 5 . 1 1 52 52 Q C C 52 177.300 177.799 -0.499 2095 5 . 1 1 52 52 Q CA C 52 58.600 58.651 -0.051 2096 5 . 1 1 52 52 Q CB C 52 27.700 27.816 -0.116 2097 5 . 1 1 52 52 Q H H 52 8.910 8.276 0.634 2098 5 . 1 1 53 53 V N N 53 114.900 120.805 -5.905 2099 5 . 1 1 53 53 V HA H 53 4.120 3.556 0.564 2100 5 . 1 1 53 53 V C C 53 176.100 177.555 -1.455 2101 5 . 1 1 53 53 V CA C 53 62.100 66.461 -4.361 2102 5 . 1 1 53 53 V CB C 53 31.900 30.969 0.931 2103 5 . 1 1 53 53 V H H 53 7.080 7.495 -0.415 2104 5 . 1 1 54 54 R N N 54 121.500 120.142 1.358 2105 5 . 1 1 54 54 R HA H 54 3.620 3.932 -0.312 2106 5 . 1 1 54 54 R C C 54 177.100 178.710 -1.610 2107 5 . 1 1 54 54 R CA C 54 60.400 59.395 1.005 2108 5 . 1 1 54 54 R CB C 54 29.700 29.844 -0.144 2109 5 . 1 1 54 54 R H H 54 7.510 8.116 -0.606 2110 5 . 1 1 55 55 K N N 55 116.800 118.352 -1.552 2111 5 . 1 1 55 55 K HA H 55 3.890 4.069 -0.179 2112 5 . 1 1 55 55 K C C 55 176.000 179.572 -3.572 2113 5 . 1 1 55 55 K CA C 55 59.600 59.833 -0.233 2114 5 . 1 1 55 55 K CB C 55 31.800 32.213 -0.413 2115 5 . 1 1 55 55 K H H 55 8.170 7.926 0.244 2116 5 . 1 1 56 56 E N N 56 120.200 120.233 -0.033 2117 5 . 1 1 56 56 E HA H 56 4.050 4.058 -0.008 2118 5 . 1 1 56 56 E CA C 56 59.100 58.956 0.144 2119 5 . 1 1 56 56 E CB C 56 29.200 29.810 -0.610 2120 5 . 1 1 56 56 E H H 56 7.600 7.903 -0.303 2121 5 . 1 1 57 57 L N N 57 120.200 120.524 -0.324 2122 5 . 1 1 57 57 L HA H 57 3.970 3.943 0.027 2123 5 . 1 1 57 57 L C C 57 178.300 178.786 -0.486 2124 5 . 1 1 57 57 L CA C 57 57.700 57.915 -0.215 2125 5 . 1 1 57 57 L CB C 57 42.000 41.357 0.643 2126 5 . 1 1 57 57 L H H 57 7.980 8.259 -0.279 2127 5 . 1 1 58 58 A N N 58 120.600 121.490 -0.890 2128 5 . 1 1 58 58 A HA H 58 3.400 3.899 -0.499 2129 5 . 1 1 58 58 A C C 58 178.600 178.950 -0.350 2130 5 . 1 1 58 58 A CA C 58 55.200 55.385 -0.185 2131 5 . 1 1 58 58 A CB C 58 17.600 17.886 -0.286 2132 5 . 1 1 58 58 A H H 58 7.820 8.046 -0.226 2133 5 . 1 1 59 59 K N N 59 116.600 118.388 -1.788 2134 5 . 1 1 59 59 K HA H 59 3.990 4.162 -0.172 2135 5 . 1 1 59 59 K C C 59 179.900 177.954 1.946 2136 5 . 1 1 59 59 K CA C 59 59.400 59.245 0.155 2137 5 . 1 1 59 59 K CB C 59 32.000 31.952 0.048 2138 5 . 1 1 59 59 K H H 59 7.630 7.754 -0.124 2139 5 . 1 1 60 60 E N N 60 120.700 118.716 1.984 2140 5 . 1 1 60 60 E HA H 60 4.390 4.087 0.303 2141 5 . 1 1 60 60 E C C 60 178.100 178.792 -0.692 2142 5 . 1 1 60 60 E CA C 60 58.100 58.847 -0.747 2143 5 . 1 1 60 60 E CB C 60 28.800 29.141 -0.341 2144 5 . 1 1 60 60 E H H 60 7.950 8.174 -0.224 2145 5 . 1 1 61 61 A N N 61 122.400 122.180 0.220 2146 5 . 1 1 61 61 A HA H 61 4.160 4.368 -0.208 2147 5 . 1 1 61 61 A C C 61 179.100 180.121 -1.021 2148 5 . 1 1 61 61 A CA C 61 56.000 54.995 1.005 2149 5 . 1 1 61 61 A CB C 61 17.300 18.322 -1.022 2150 5 . 1 1 61 61 A H H 61 8.300 8.124 0.176 2151 5 . 1 1 62 62 E N N 62 115.600 117.869 -2.269 2152 5 . 1 1 62 62 E HA H 62 4.040 3.943 0.097 2153 5 . 1 1 62 62 E C C 62 179.200 179.205 -0.005 2154 5 . 1 1 62 62 E CA C 62 59.200 59.533 -0.333 2155 5 . 1 1 62 62 E CB C 62 29.300 29.343 -0.043 2156 5 . 1 1 62 62 E H H 62 8.100 7.744 0.356 2157 5 . 1 1 63 63 R N N 63 122.800 120.465 2.335 2158 5 . 1 1 63 63 R HA H 63 4.040 4.035 0.005 2159 5 . 1 1 63 63 R C C 63 179.100 179.027 0.073 2160 5 . 1 1 63 63 R CA C 63 59.600 58.904 0.696 2161 5 . 1 1 63 63 R CB C 63 29.800 29.771 0.029 2162 5 . 1 1 63 63 R H H 63 8.250 7.483 0.767 2163 5 . 1 1 64 64 L N N 64 120.800 120.138 0.662 2164 5 . 1 1 64 64 L HA H 64 3.870 4.005 -0.135 2165 5 . 1 1 64 64 L C C 64 178.200 179.145 -0.945 2166 5 . 1 1 64 64 L CA C 64 57.500 58.010 -0.510 2167 5 . 1 1 64 64 L CB C 64 42.300 41.639 0.661 2168 5 . 1 1 64 64 L H H 64 8.460 8.437 0.023 2169 5 . 1 1 65 65 A N N 65 120.200 122.201 -2.001 2170 5 . 1 1 65 65 A HA H 65 4.050 4.312 -0.262 2171 5 . 1 1 65 65 A C C 65 179.500 179.896 -0.396 2172 5 . 1 1 65 65 A CA C 65 55.200 55.861 -0.661 2173 5 . 1 1 65 65 A CB C 65 17.900 18.786 -0.886 2174 5 . 1 1 65 65 A H H 65 8.190 8.590 -0.400 2175 5 . 1 1 66 66 K N N 66 116.500 117.534 -1.034 2176 5 . 1 1 66 66 K HA H 66 4.190 4.056 0.134 2177 5 . 1 1 66 66 K C C 66 178.800 179.013 -0.213 2178 5 . 1 1 66 66 K CA C 66 58.900 59.332 -0.432 2179 5 . 1 1 66 66 K CB C 66 32.300 32.105 0.195 2180 5 . 1 1 66 66 K H H 66 7.700 8.088 -0.388 2181 5 . 1 1 67 67 E N N 67 120.200 119.714 0.486 2182 5 . 1 1 67 67 E HA H 67 3.840 3.916 -0.076 2183 5 . 1 1 67 67 E C C 67 178.000 178.190 -0.190 2184 5 . 1 1 67 67 E CA C 67 59.100 59.178 -0.078 2185 5 . 1 1 67 67 E CB C 67 29.300 29.304 -0.004 2186 5 . 1 1 67 67 E H H 67 8.270 8.008 0.262 2187 5 . 1 1 68 68 F N N 68 113.400 115.599 -2.199 2188 5 . 1 1 68 68 F HA H 68 4.760 4.583 0.177 2189 5 . 1 1 68 68 F C C 68 174.400 174.656 -0.256 2190 5 . 1 1 68 68 F CA C 68 56.300 57.787 -1.487 2191 5 . 1 1 68 68 F CB C 68 39.400 39.715 -0.315 2192 5 . 1 1 68 68 F H H 68 7.800 7.632 0.168 2193 5 . 1 1 69 69 N N N 69 118.200 113.779 4.421 2194 5 . 1 1 69 69 N HA H 69 4.510 4.344 0.166 2195 5 . 1 1 69 69 N CA C 69 54.200 54.633 -0.433 2196 5 . 1 1 69 69 N CB C 69 37.000 36.928 0.072 2197 5 . 1 1 69 69 N H H 69 7.950 7.906 0.044 2198 5 . 1 1 70 70 I N N 70 113.900 114.560 -0.660 2199 5 . 1 1 70 70 I HA H 70 4.950 4.770 0.180 2200 5 . 1 1 70 70 I CA C 70 59.800 59.269 0.531 2201 5 . 1 1 70 70 I CB C 70 40.000 40.508 -0.508 2202 5 . 1 1 70 70 I H H 70 8.480 7.684 0.796 2203 5 . 1 1 71 71 T N N 71 113.600 118.388 -4.788 2204 5 . 1 1 71 71 T HA H 71 4.820 5.032 -0.212 2205 5 . 1 1 71 71 T C C 71 173.500 173.977 -0.477 2206 5 . 1 1 71 71 T CA C 71 61.500 62.080 -0.580 2207 5 . 1 1 71 71 T CB C 71 71.200 70.711 0.489 2208 5 . 1 1 71 71 T H H 71 8.520 8.440 0.080 2209 5 . 1 1 72 72 V N N 72 122.600 123.471 -0.871 2210 5 . 1 1 72 72 V HA H 72 5.330 4.825 0.505 2211 5 . 1 1 72 72 V C C 72 173.200 173.797 -0.597 2212 5 . 1 1 72 72 V CA C 72 59.200 60.404 -1.204 2213 5 . 1 1 72 72 V CB C 72 35.800 35.315 0.485 2214 5 . 1 1 72 72 V H H 72 8.720 8.706 0.014 2215 5 . 1 1 73 73 T N N 73 119.300 119.633 -0.333 2216 5 . 1 1 73 73 T HA H 73 4.410 5.395 -0.985 2217 5 . 1 1 73 73 T CA C 73 60.100 59.180 0.920 2218 5 . 1 1 73 73 T CB C 73 71.800 71.937 -0.137 2219 5 . 1 1 73 73 T H H 73 8.430 8.625 -0.195 2220 5 . 1 1 74 74 Y N N 74 118.100 118.756 -0.656 2221 5 . 1 1 74 74 Y HA H 74 5.530 6.051 -0.521 2222 5 . 1 1 74 74 Y CA C 74 55.900 55.637 0.263 2223 5 . 1 1 74 74 Y CB C 74 41.600 41.708 -0.108 2224 5 . 1 1 74 74 Y H H 74 8.120 8.866 -0.746 2225 5 . 1 1 75 75 T N N 75 115.000 117.684 -2.684 2226 5 . 1 1 75 75 T HA H 75 4.590 4.972 -0.382 2227 5 . 1 1 75 75 T CA C 75 60.700 61.125 -0.425 2228 5 . 1 1 75 75 T CB C 75 71.700 72.589 -0.889 2229 5 . 1 1 75 75 T H H 75 8.810 9.226 -0.416 2230 5 . 1 1 76 76 I N N 76 124.400 126.457 -2.057 2231 5 . 1 1 76 76 I HA H 76 4.800 4.702 0.098 2232 5 . 1 1 76 76 I C C 76 175.300 174.939 0.361 2233 5 . 1 1 76 76 I CA C 76 59.900 60.392 -0.492 2234 5 . 1 1 76 76 I CB C 76 39.500 38.012 1.488 2235 5 . 1 1 76 76 I H H 76 8.650 8.910 -0.260 2236 5 . 1 1 77 77 R N N 77 125.900 127.676 -1.776 2237 5 . 1 1 77 77 R HA H 77 4.570 4.673 -0.103 2238 5 . 1 1 77 77 R CA C 77 55.100 55.879 -0.779 2239 5 . 1 1 77 77 R CB C 77 32.500 30.750 1.750 2240 5 . 1 1 77 77 R H H 77 8.680 9.067 -0.387 2241 5 . 1 1 78 78 L N N 78 124.400 127.714 -3.314 2242 5 . 1 1 78 78 L HA H 78 4.320 4.907 -0.587 2243 5 . 1 1 78 78 L C C 78 177.000 175.448 1.552 2244 5 . 1 1 78 78 L CA C 78 55.200 53.971 1.229 2245 5 . 1 1 78 78 L CB C 78 42.200 43.696 -1.496 2246 5 . 1 1 78 78 L H H 78 8.500 8.881 -0.381 2247 5 . 1 1 79 79 E N N 79 121.300 128.006 -6.706 2248 5 . 1 1 79 79 E HA H 79 4.150 4.994 -0.844 2249 5 . 1 1 79 79 E C C 79 173.700 175.577 -1.877 2250 5 . 1 1 79 79 E CA C 79 55.400 55.402 -0.002 2251 5 . 1 1 79 79 E CB C 79 30.100 30.972 -0.872 2252 5 . 1 1 79 79 E H H 79 8.310 8.925 -0.615 2253 5 . 1 1 80 80 H N N 80 125.300 124.807 0.493 2254 5 . 1 1 80 80 H HA H 80 4.580 4.928 -0.348 2255 5 . 1 1 80 80 H CA C 80 57.100 56.621 0.479 2256 5 . 1 1 80 80 H CB C 80 30.300 32.598 -2.298 2257 5 . 1 1 80 80 H H H 80 8.090 8.592 -0.502 2258 6 . 1 1 2 2 E N N 2 121.100 125.632 -4.532 2259 6 . 1 1 2 2 E HA H 2 5.260 5.288 -0.028 2260 6 . 1 1 2 2 E C C 2 174.300 175.203 -0.903 2261 6 . 1 1 2 2 E CA C 2 54.300 54.650 -0.350 2262 6 . 1 1 2 2 E CB C 2 32.400 33.952 -1.552 2263 6 . 1 1 2 2 E H H 2 8.720 9.217 -0.497 2264 6 . 1 1 3 3 M N N 3 122.600 119.861 2.739 2265 6 . 1 1 3 3 M HA H 3 5.120 5.493 -0.373 2266 6 . 1 1 3 3 M C C 3 172.600 173.718 -1.118 2267 6 . 1 1 3 3 M CA C 3 54.600 53.791 0.809 2268 6 . 1 1 3 3 M CB C 3 37.000 35.127 1.873 2269 6 . 1 1 3 3 M H H 3 8.990 8.871 0.119 2270 6 . 1 1 4 4 D N N 4 126.300 124.266 2.034 2271 6 . 1 1 4 4 D HA H 4 5.650 4.985 0.665 2272 6 . 1 1 4 4 D C C 4 175.000 175.028 -0.028 2273 6 . 1 1 4 4 D CA C 4 52.600 53.660 -1.060 2274 6 . 1 1 4 4 D CB C 4 41.800 41.527 0.273 2275 6 . 1 1 4 4 D H H 4 8.810 9.138 -0.328 2276 6 . 1 1 5 5 I N N 5 124.600 126.235 -1.635 2277 6 . 1 1 5 5 I HA H 5 4.470 4.760 -0.290 2278 6 . 1 1 5 5 I C C 5 173.600 174.791 -1.191 2279 6 . 1 1 5 5 I CA C 5 60.500 60.482 0.018 2280 6 . 1 1 5 5 I CB C 5 41.100 38.453 2.647 2281 6 . 1 1 5 5 I H H 5 9.520 9.387 0.133 2282 6 . 1 1 6 6 R N N 6 127.500 126.400 1.100 2283 6 . 1 1 6 6 R HA H 6 5.410 5.632 -0.222 2284 6 . 1 1 6 6 R C C 6 175.300 175.167 0.133 2285 6 . 1 1 6 6 R CA C 6 54.400 55.082 -0.682 2286 6 . 1 1 6 6 R CB C 6 32.500 32.184 0.316 2287 6 . 1 1 6 6 R H H 6 8.970 8.974 -0.004 2288 6 . 1 1 7 7 F N N 7 125.400 121.644 3.756 2289 6 . 1 1 7 7 F HA H 7 5.720 5.180 0.540 2290 6 . 1 1 7 7 F C C 7 174.800 174.716 0.084 2291 6 . 1 1 7 7 F CA C 7 56.000 56.851 -0.851 2292 6 . 1 1 7 7 F CB C 7 42.300 40.954 1.346 2293 6 . 1 1 7 7 F H H 7 9.530 9.302 0.228 2294 6 . 1 1 8 8 R N N 8 121.100 124.167 -3.067 2295 6 . 1 1 8 8 R HA H 8 5.700 5.237 0.463 2296 6 . 1 1 8 8 R C C 8 175.400 175.271 0.129 2297 6 . 1 1 8 8 R CA C 8 54.500 55.014 -0.514 2298 6 . 1 1 8 8 R CB C 8 33.800 33.650 0.150 2299 6 . 1 1 8 8 R H H 8 8.770 9.337 -0.567 2300 6 . 1 1 9 9 G N N 9 111.500 112.687 -1.187 2301 6 . 1 1 9 9 G C C 9 171.200 171.384 -0.184 2302 6 . 1 1 9 9 G CA C 9 45.200 45.674 -0.474 2303 6 . 1 1 9 9 G H H 9 8.630 8.466 0.164 2304 6 . 1 1 10 10 D N N 10 117.300 120.729 -3.429 2305 6 . 1 1 10 10 D HA H 10 4.710 5.030 -0.320 2306 6 . 1 1 10 10 D C C 10 175.300 174.681 0.619 2307 6 . 1 1 10 10 D CA C 10 53.400 53.505 -0.105 2308 6 . 1 1 10 10 D CB C 10 41.400 39.503 1.897 2309 6 . 1 1 10 10 D H H 10 8.230 8.426 -0.196 2310 6 . 1 1 11 11 D N N 11 119.000 124.561 -5.561 2311 6 . 1 1 11 11 D HA H 11 4.690 5.062 -0.372 2312 6 . 1 1 11 11 D C C 11 175.500 175.436 0.064 2313 6 . 1 1 11 11 D CA C 11 52.600 53.603 -1.003 2314 6 . 1 1 11 11 D CB C 11 41.500 44.097 -2.597 2315 6 . 1 1 11 11 D H H 11 7.400 7.834 -0.434 2316 6 . 1 1 12 12 L N N 12 125.800 124.460 1.340 2317 6 . 1 1 12 12 L HA H 12 3.850 4.399 -0.549 2318 6 . 1 1 12 12 L C C 12 179.100 178.840 0.260 2319 6 . 1 1 12 12 L CA C 12 57.800 56.791 1.009 2320 6 . 1 1 12 12 L CB C 12 41.700 43.254 -1.554 2321 6 . 1 1 12 12 L H H 12 8.520 8.434 0.086 2322 6 . 1 1 13 13 E N N 13 119.800 118.244 1.556 2323 6 . 1 1 13 13 E HA H 13 3.980 4.125 -0.145 2324 6 . 1 1 13 13 E C C 13 178.600 179.511 -0.911 2325 6 . 1 1 13 13 E CA C 13 59.300 59.278 0.022 2326 6 . 1 1 13 13 E CB C 13 29.100 28.364 0.736 2327 6 . 1 1 13 13 E H H 13 8.140 8.325 -0.185 2328 6 . 1 1 14 14 A N N 14 122.200 122.766 -0.566 2329 6 . 1 1 14 14 A HA H 14 3.380 3.378 0.002 2330 6 . 1 1 14 14 A C C 14 179.300 179.224 0.076 2331 6 . 1 1 14 14 A CA C 14 54.400 54.497 -0.097 2332 6 . 1 1 14 14 A CB C 14 18.700 17.874 0.826 2333 6 . 1 1 14 14 A H H 14 7.460 8.194 -0.734 2334 6 . 1 1 15 15 F N N 15 115.400 119.969 -4.569 2335 6 . 1 1 15 15 F HA H 15 3.850 3.950 -0.100 2336 6 . 1 1 15 15 F C C 15 177.000 177.082 -0.082 2337 6 . 1 1 15 15 F CA C 15 57.700 61.149 -3.449 2338 6 . 1 1 15 15 F CB C 15 37.500 39.531 -2.031 2339 6 . 1 1 15 15 F H H 15 7.380 8.146 -0.766 2340 6 . 1 1 16 16 E N N 16 118.800 119.264 -0.464 2341 6 . 1 1 16 16 E HA H 16 3.660 3.487 0.173 2342 6 . 1 1 16 16 E C C 16 178.700 178.424 0.276 2343 6 . 1 1 16 16 E CA C 16 59.800 59.675 0.125 2344 6 . 1 1 16 16 E CB C 16 29.100 28.991 0.109 2345 6 . 1 1 16 16 E H H 16 7.990 8.388 -0.398 2346 6 . 1 1 17 17 K N N 17 118.200 118.762 -0.562 2347 6 . 1 1 17 17 K HA H 17 3.780 3.888 -0.108 2348 6 . 1 1 17 17 K C C 17 179.000 178.975 0.025 2349 6 . 1 1 17 17 K CA C 17 59.600 59.157 0.443 2350 6 . 1 1 17 17 K CB C 17 32.400 32.126 0.274 2351 6 . 1 1 17 17 K H H 17 7.550 7.907 -0.357 2352 6 . 1 1 18 18 A N N 18 122.400 121.550 0.850 2353 6 . 1 1 18 18 A HA H 18 3.890 3.900 -0.010 2354 6 . 1 1 18 18 A C C 18 178.900 179.888 -0.988 2355 6 . 1 1 18 18 A CA C 18 54.800 54.692 0.108 2356 6 . 1 1 18 18 A CB C 18 17.100 17.474 -0.374 2357 6 . 1 1 18 18 A H H 18 8.060 7.781 0.279 2358 6 . 1 1 19 19 L N N 19 118.700 119.384 -0.684 2359 6 . 1 1 19 19 L HA H 19 3.690 3.778 -0.088 2360 6 . 1 1 19 19 L C C 19 177.700 178.205 -0.505 2361 6 . 1 1 19 19 L CA C 19 57.900 57.546 0.354 2362 6 . 1 1 19 19 L CB C 19 41.700 41.333 0.367 2363 6 . 1 1 19 19 L H H 19 8.280 7.557 0.723 2364 6 . 1 1 20 20 K N N 20 116.600 118.683 -2.083 2365 6 . 1 1 20 20 K HA H 20 3.780 3.772 0.008 2366 6 . 1 1 20 20 K C C 20 179.700 178.358 1.342 2367 6 . 1 1 20 20 K CA C 20 60.000 59.468 0.532 2368 6 . 1 1 20 20 K CB C 20 32.400 31.995 0.405 2369 6 . 1 1 20 20 K H H 20 7.760 7.979 -0.219 2370 6 . 1 1 21 21 E N N 21 118.700 118.884 -0.184 2371 6 . 1 1 21 21 E HA H 21 4.300 4.015 0.285 2372 6 . 1 1 21 21 E C C 21 178.500 179.552 -1.052 2373 6 . 1 1 21 21 E CA C 21 58.400 59.337 -0.937 2374 6 . 1 1 21 21 E CB C 21 29.100 29.288 -0.188 2375 6 . 1 1 21 21 E H H 21 7.750 8.113 -0.363 2376 6 . 1 1 22 22 M N N 22 119.100 118.960 0.140 2377 6 . 1 1 22 22 M HA H 22 4.390 4.231 0.159 2378 6 . 1 1 22 22 M C C 22 178.800 178.714 0.086 2379 6 . 1 1 22 22 M CA C 22 57.300 58.545 -1.245 2380 6 . 1 1 22 22 M CB C 22 31.200 32.232 -1.032 2381 6 . 1 1 22 22 M H H 22 8.300 7.829 0.471 2382 6 . 1 1 23 23 I N N 23 120.200 119.526 0.674 2383 6 . 1 1 23 23 I HA H 23 3.550 3.643 -0.093 2384 6 . 1 1 23 23 I C C 23 177.600 177.782 -0.182 2385 6 . 1 1 23 23 I CA C 23 66.100 65.253 0.847 2386 6 . 1 1 23 23 I CB C 23 37.700 37.482 0.218 2387 6 . 1 1 23 23 I H H 23 8.460 7.903 0.557 2388 6 . 1 1 24 24 R N N 24 120.200 121.320 -1.120 2389 6 . 1 1 24 24 R HA H 24 3.890 3.875 0.015 2390 6 . 1 1 24 24 R C C 24 179.400 178.889 0.511 2391 6 . 1 1 24 24 R CA C 24 59.900 59.845 0.055 2392 6 . 1 1 24 24 R CB C 24 30.200 29.985 0.215 2393 6 . 1 1 24 24 R H H 24 7.720 8.019 -0.299 2394 6 . 1 1 25 25 Q N N 25 117.100 118.307 -1.207 2395 6 . 1 1 25 25 Q HA H 25 3.930 4.014 -0.084 2396 6 . 1 1 25 25 Q C C 25 177.600 178.341 -0.741 2397 6 . 1 1 25 25 Q CA C 25 58.000 58.579 -0.579 2398 6 . 1 1 25 25 Q CB C 25 27.800 28.333 -0.533 2399 6 . 1 1 25 25 Q H H 25 8.190 7.915 0.275 2400 6 . 1 1 26 26 A N N 26 120.300 122.796 -2.496 2401 6 . 1 1 26 26 A HA H 26 3.690 4.334 -0.644 2402 6 . 1 1 26 26 A C C 26 179.400 180.232 -0.832 2403 6 . 1 1 26 26 A CA C 26 54.200 55.152 -0.952 2404 6 . 1 1 26 26 A CB C 26 18.300 18.324 -0.024 2405 6 . 1 1 26 26 A H H 26 8.240 8.311 -0.071 2406 6 . 1 1 27 27 R N N 27 117.500 117.559 -0.059 2407 6 . 1 1 27 27 R HA H 27 4.070 4.093 -0.023 2408 6 . 1 1 27 27 R C C 27 178.900 177.871 1.029 2409 6 . 1 1 27 27 R CA C 27 58.500 59.366 -0.866 2410 6 . 1 1 27 27 R CB C 27 29.700 29.863 -0.163 2411 6 . 1 1 27 27 R H H 27 8.080 8.272 -0.192 2412 6 . 1 1 28 28 K N N 28 119.100 116.824 2.276 2413 6 . 1 1 28 28 K HA H 28 4.000 4.093 -0.093 2414 6 . 1 1 28 28 K C C 28 176.900 175.718 1.182 2415 6 . 1 1 28 28 K CA C 28 58.600 57.514 1.086 2416 6 . 1 1 28 28 K CB C 28 32.100 32.563 -0.463 2417 6 . 1 1 28 28 K H H 28 7.520 7.618 -0.098 2418 6 . 1 1 29 29 F N N 29 114.500 118.047 -3.547 2419 6 . 1 1 29 29 F HA H 29 4.930 5.002 -0.072 2420 6 . 1 1 29 29 F C C 29 173.600 174.639 -1.039 2421 6 . 1 1 29 29 F CA C 29 55.800 56.837 -1.037 2422 6 . 1 1 29 29 F CB C 29 39.000 41.487 -2.487 2423 6 . 1 1 29 29 F H H 29 7.010 7.642 -0.632 2424 6 . 1 1 30 30 A N N 30 121.600 125.260 -3.660 2425 6 . 1 1 30 30 A HA H 30 4.130 4.593 -0.463 2426 6 . 1 1 30 30 A C C 30 176.700 176.776 -0.076 2427 6 . 1 1 30 30 A CA C 30 52.900 51.345 1.555 2428 6 . 1 1 30 30 A CB C 30 17.000 17.952 -0.952 2429 6 . 1 1 30 30 A H H 30 7.830 8.683 -0.853 2430 6 . 1 1 31 31 G N N 31 105.400 107.902 -2.502 2431 6 . 1 1 31 31 G C C 31 173.100 172.243 0.857 2432 6 . 1 1 31 31 G CA C 31 45.100 44.526 0.574 2433 6 . 1 1 31 31 G H H 31 7.950 8.300 -0.350 2434 6 . 1 1 32 32 T N N 32 115.700 115.795 -0.095 2435 6 . 1 1 32 32 T HA H 32 4.580 4.982 -0.402 2436 6 . 1 1 32 32 T C C 32 173.100 173.970 -0.870 2437 6 . 1 1 32 32 T CA C 32 61.900 61.689 0.211 2438 6 . 1 1 32 32 T CB C 32 70.500 70.162 0.338 2439 6 . 1 1 32 32 T H H 32 8.220 8.471 -0.251 2440 6 . 1 1 33 33 V N N 33 125.300 128.102 -2.802 2441 6 . 1 1 33 33 V HA H 33 5.150 5.033 0.117 2442 6 . 1 1 33 33 V C C 33 175.300 174.291 1.009 2443 6 . 1 1 33 33 V CA C 33 60.800 61.102 -0.302 2444 6 . 1 1 33 33 V CB C 33 34.300 34.281 0.019 2445 6 . 1 1 33 33 V H H 33 8.610 9.092 -0.482 2446 6 . 1 1 34 34 T N N 34 120.200 122.046 -1.846 2447 6 . 1 1 34 34 T HA H 34 4.670 5.327 -0.657 2448 6 . 1 1 34 34 T CA C 34 60.200 59.189 1.011 2449 6 . 1 1 34 34 T CB C 34 71.600 72.652 -1.052 2450 6 . 1 1 34 34 T H H 34 8.890 8.963 -0.073 2451 6 . 1 1 35 35 Y N N 35 118.100 120.137 -2.037 2452 6 . 1 1 35 35 Y HA H 35 5.720 6.068 -0.348 2453 6 . 1 1 35 35 Y C C 35 174.400 172.789 1.611 2454 6 . 1 1 35 35 Y CA C 35 56.200 56.218 -0.018 2455 6 . 1 1 35 35 Y CB C 35 41.800 41.340 0.460 2456 6 . 1 1 35 35 Y H H 35 8.360 8.788 -0.428 2457 6 . 1 1 36 36 T N N 36 115.200 115.839 -0.639 2458 6 . 1 1 36 36 T HA H 36 4.400 5.014 -0.614 2459 6 . 1 1 36 36 T CA C 36 60.200 60.055 0.145 2460 6 . 1 1 36 36 T CB C 36 71.800 71.400 0.400 2461 6 . 1 1 36 36 T H H 36 9.020 8.807 0.213 2462 6 . 1 1 37 37 L N N 37 129.300 128.842 0.458 2463 6 . 1 1 37 37 L HA H 37 5.020 4.953 0.067 2464 6 . 1 1 37 37 L C C 37 174.900 174.531 0.369 2465 6 . 1 1 37 37 L CA C 37 54.400 54.155 0.245 2466 6 . 1 1 37 37 L CB C 37 43.800 41.508 2.292 2467 6 . 1 1 37 37 L H H 37 8.850 8.885 -0.035 2468 6 . 1 1 38 38 D N N 38 127.200 125.409 1.791 2469 6 . 1 1 38 38 D HA H 38 4.850 4.961 -0.111 2470 6 . 1 1 38 38 D CA C 38 53.000 52.543 0.457 2471 6 . 1 1 38 38 D CB C 38 42.300 42.142 0.158 2472 6 . 1 1 38 38 D H H 38 8.740 8.597 0.143 2473 6 . 1 1 39 39 G N N 39 114.000 116.083 -2.083 2474 6 . 1 1 39 39 G C C 39 174.000 174.445 -0.445 2475 6 . 1 1 39 39 G CA C 39 47.400 47.302 0.098 2476 6 . 1 1 39 39 G H H 39 8.700 8.927 -0.227 2477 6 . 1 1 40 40 N N N 40 124.400 121.067 3.333 2478 6 . 1 1 40 40 N HA H 40 5.070 4.971 0.099 2479 6 . 1 1 40 40 N C C 40 173.100 174.684 -1.584 2480 6 . 1 1 40 40 N CA C 40 53.200 52.252 0.948 2481 6 . 1 1 40 40 N CB C 40 39.300 39.570 -0.270 2482 6 . 1 1 40 40 N H H 40 8.740 8.282 0.458 2483 6 . 1 1 41 41 D N N 41 118.500 120.042 -1.542 2484 6 . 1 1 41 41 D HA H 41 5.410 5.215 0.195 2485 6 . 1 1 41 41 D C C 41 173.600 174.071 -0.471 2486 6 . 1 1 41 41 D CA C 41 53.700 52.806 0.894 2487 6 . 1 1 41 41 D CB C 41 43.800 43.911 -0.111 2488 6 . 1 1 41 41 D H H 41 7.980 7.768 0.212 2489 6 . 1 1 42 42 L N N 42 125.100 126.524 -1.424 2490 6 . 1 1 42 42 L HA H 42 4.960 5.155 -0.195 2491 6 . 1 1 42 42 L C C 42 173.600 175.094 -1.494 2492 6 . 1 1 42 42 L CA C 42 53.400 53.847 -0.447 2493 6 . 1 1 42 42 L CB C 42 43.700 44.571 -0.871 2494 6 . 1 1 42 42 L H H 42 8.520 9.158 -0.638 2495 6 . 1 1 43 43 E N N 43 127.800 126.651 1.149 2496 6 . 1 1 43 43 E HA H 43 5.280 4.790 0.490 2497 6 . 1 1 43 43 E C C 43 174.900 175.591 -0.691 2498 6 . 1 1 43 43 E CA C 43 54.500 56.201 -1.701 2499 6 . 1 1 43 43 E CB C 43 32.000 30.490 1.510 2500 6 . 1 1 43 43 E H H 43 8.990 8.911 0.079 2501 6 . 1 1 44 44 I N N 44 126.300 126.294 0.006 2502 6 . 1 1 44 44 I HA H 44 4.760 5.140 -0.380 2503 6 . 1 1 44 44 I C C 44 173.800 174.221 -0.421 2504 6 . 1 1 44 44 I CA C 44 60.000 60.469 -0.469 2505 6 . 1 1 44 44 I CB C 44 41.200 39.688 1.512 2506 6 . 1 1 44 44 I H H 44 9.590 9.494 0.096 2507 6 . 1 1 45 45 R N N 45 127.800 129.188 -1.388 2508 6 . 1 1 45 45 R HA H 45 5.250 5.205 0.045 2509 6 . 1 1 45 45 R C C 45 175.300 174.803 0.497 2510 6 . 1 1 45 45 R CA C 45 55.000 54.833 0.167 2511 6 . 1 1 45 45 R CB C 45 31.700 32.949 -1.249 2512 6 . 1 1 45 45 R H H 45 9.130 9.229 -0.099 2513 6 . 1 1 46 46 I N N 46 125.800 128.679 -2.879 2514 6 . 1 1 46 46 I HA H 46 5.150 5.052 0.098 2515 6 . 1 1 46 46 I C C 46 175.600 175.324 0.276 2516 6 . 1 1 46 46 I CA C 46 60.100 60.156 -0.056 2517 6 . 1 1 46 46 I CB C 46 39.900 39.292 0.608 2518 6 . 1 1 46 46 I H H 46 9.180 8.990 0.190 2519 6 . 1 1 47 47 T N N 47 118.800 121.175 -2.375 2520 6 . 1 1 47 47 T HA H 47 5.010 4.694 0.316 2521 6 . 1 1 47 47 T C C 47 174.300 174.959 -0.659 2522 6 . 1 1 47 47 T CA C 47 60.100 61.365 -1.265 2523 6 . 1 1 47 47 T CB C 47 70.900 71.389 -0.489 2524 6 . 1 1 47 47 T H H 47 9.020 9.025 -0.005 2525 6 . 1 1 48 48 G N N 48 109.000 114.220 -5.220 2526 6 . 1 1 48 48 G C C 48 174.700 173.923 0.777 2527 6 . 1 1 48 48 G CA C 48 46.200 46.374 -0.174 2528 6 . 1 1 48 48 G H H 48 8.350 8.784 -0.434 2529 6 . 1 1 49 49 V N N 49 114.200 116.221 -2.021 2530 6 . 1 1 49 49 V HA H 49 4.260 4.425 -0.165 2531 6 . 1 1 49 49 V CA C 49 58.200 57.929 0.271 2532 6 . 1 1 49 49 V CB C 49 32.500 33.305 -0.805 2533 6 . 1 1 49 49 V H H 49 7.760 7.576 0.184 2534 6 . 1 1 50 50 P HA H 50 4.580 4.497 0.083 2535 6 . 1 1 50 50 P C C 50 177.200 177.446 -0.246 2536 6 . 1 1 50 50 P CA C 50 61.800 63.118 -1.318 2537 6 . 1 1 50 50 P CB C 50 32.500 32.156 0.344 2538 6 . 1 1 51 51 E N N 51 123.400 123.230 0.170 2539 6 . 1 1 51 51 E HA H 51 4.000 3.912 0.088 2540 6 . 1 1 51 51 E C C 51 178.500 178.484 0.016 2541 6 . 1 1 51 51 E CA C 51 59.500 59.008 0.492 2542 6 . 1 1 51 51 E CB C 51 29.300 28.939 0.361 2543 6 . 1 1 51 51 E H H 51 8.890 8.618 0.272 2544 6 . 1 1 52 52 Q N N 52 115.200 119.574 -4.374 2545 6 . 1 1 52 52 Q HA H 52 4.100 4.092 0.008 2546 6 . 1 1 52 52 Q C C 52 177.300 177.361 -0.061 2547 6 . 1 1 52 52 Q CA C 52 58.600 58.500 0.100 2548 6 . 1 1 52 52 Q CB C 52 27.700 28.110 -0.410 2549 6 . 1 1 52 52 Q H H 52 8.910 8.461 0.449 2550 6 . 1 1 53 53 V N N 53 114.900 120.394 -5.494 2551 6 . 1 1 53 53 V HA H 53 4.120 3.921 0.199 2552 6 . 1 1 53 53 V C C 53 176.100 177.521 -1.421 2553 6 . 1 1 53 53 V CA C 53 62.100 65.849 -3.749 2554 6 . 1 1 53 53 V CB C 53 31.900 31.682 0.218 2555 6 . 1 1 53 53 V H H 53 7.080 7.492 -0.412 2556 6 . 1 1 54 54 R N N 54 121.500 120.487 1.013 2557 6 . 1 1 54 54 R HA H 54 3.620 3.882 -0.262 2558 6 . 1 1 54 54 R C C 54 177.100 178.143 -1.043 2559 6 . 1 1 54 54 R CA C 54 60.400 59.535 0.865 2560 6 . 1 1 54 54 R CB C 54 29.700 29.614 0.086 2561 6 . 1 1 54 54 R H H 54 7.510 7.980 -0.470 2562 6 . 1 1 55 55 K N N 55 116.800 117.670 -0.870 2563 6 . 1 1 55 55 K HA H 55 3.890 4.010 -0.120 2564 6 . 1 1 55 55 K C C 55 176.000 178.905 -2.905 2565 6 . 1 1 55 55 K CA C 55 59.600 59.373 0.227 2566 6 . 1 1 55 55 K CB C 55 31.800 32.245 -0.445 2567 6 . 1 1 55 55 K H H 55 8.170 7.624 0.546 2568 6 . 1 1 56 56 E N N 56 120.200 119.652 0.548 2569 6 . 1 1 56 56 E HA H 56 4.050 4.074 -0.024 2570 6 . 1 1 56 56 E CA C 56 59.100 58.918 0.182 2571 6 . 1 1 56 56 E CB C 56 29.200 29.683 -0.483 2572 6 . 1 1 56 56 E H H 56 7.600 7.777 -0.177 2573 6 . 1 1 57 57 L N N 57 120.200 120.223 -0.023 2574 6 . 1 1 57 57 L HA H 57 3.970 3.992 -0.022 2575 6 . 1 1 57 57 L C C 57 178.300 178.826 -0.526 2576 6 . 1 1 57 57 L CA C 57 57.700 57.913 -0.213 2577 6 . 1 1 57 57 L CB C 57 42.000 41.476 0.524 2578 6 . 1 1 57 57 L H H 57 7.980 8.245 -0.265 2579 6 . 1 1 58 58 A N N 58 120.600 121.496 -0.896 2580 6 . 1 1 58 58 A HA H 58 3.400 3.628 -0.228 2581 6 . 1 1 58 58 A C C 58 178.600 179.095 -0.495 2582 6 . 1 1 58 58 A CA C 58 55.200 55.257 -0.057 2583 6 . 1 1 58 58 A CB C 58 17.600 18.187 -0.587 2584 6 . 1 1 58 58 A H H 58 7.820 8.358 -0.538 2585 6 . 1 1 59 59 K N N 59 116.600 118.504 -1.904 2586 6 . 1 1 59 59 K HA H 59 3.990 4.247 -0.257 2587 6 . 1 1 59 59 K C C 59 179.900 178.305 1.595 2588 6 . 1 1 59 59 K CA C 59 59.400 59.375 0.025 2589 6 . 1 1 59 59 K CB C 59 32.000 32.064 -0.064 2590 6 . 1 1 59 59 K H H 59 7.630 7.755 -0.125 2591 6 . 1 1 60 60 E N N 60 120.700 118.959 1.741 2592 6 . 1 1 60 60 E HA H 60 4.390 4.099 0.291 2593 6 . 1 1 60 60 E C C 60 178.100 178.811 -0.711 2594 6 . 1 1 60 60 E CA C 60 58.100 59.419 -1.319 2595 6 . 1 1 60 60 E CB C 60 28.800 29.286 -0.486 2596 6 . 1 1 60 60 E H H 60 7.950 8.437 -0.487 2597 6 . 1 1 61 61 A N N 61 122.400 121.398 1.002 2598 6 . 1 1 61 61 A HA H 61 4.160 4.262 -0.102 2599 6 . 1 1 61 61 A C C 61 179.100 179.820 -0.720 2600 6 . 1 1 61 61 A CA C 61 56.000 55.016 0.984 2601 6 . 1 1 61 61 A CB C 61 17.300 18.214 -0.914 2602 6 . 1 1 61 61 A H H 61 8.300 8.095 0.205 2603 6 . 1 1 62 62 E N N 62 115.600 118.185 -2.585 2604 6 . 1 1 62 62 E HA H 62 4.040 4.103 -0.063 2605 6 . 1 1 62 62 E C C 62 179.200 179.369 -0.169 2606 6 . 1 1 62 62 E CA C 62 59.200 59.681 -0.481 2607 6 . 1 1 62 62 E CB C 62 29.300 29.296 0.004 2608 6 . 1 1 62 62 E H H 62 8.100 8.456 -0.356 2609 6 . 1 1 63 63 R N N 63 122.800 120.344 2.456 2610 6 . 1 1 63 63 R HA H 63 4.040 4.121 -0.081 2611 6 . 1 1 63 63 R C C 63 179.100 178.821 0.279 2612 6 . 1 1 63 63 R CA C 63 59.600 58.604 0.996 2613 6 . 1 1 63 63 R CB C 63 29.800 30.365 -0.565 2614 6 . 1 1 63 63 R H H 63 8.250 7.504 0.746 2615 6 . 1 1 64 64 L N N 64 120.800 120.203 0.597 2616 6 . 1 1 64 64 L HA H 64 3.870 4.243 -0.373 2617 6 . 1 1 64 64 L C C 64 178.200 179.496 -1.296 2618 6 . 1 1 64 64 L CA C 64 57.500 58.169 -0.669 2619 6 . 1 1 64 64 L CB C 64 42.300 41.812 0.488 2620 6 . 1 1 64 64 L H H 64 8.460 8.116 0.344 2621 6 . 1 1 65 65 A N N 65 120.200 121.977 -1.777 2622 6 . 1 1 65 65 A HA H 65 4.050 4.386 -0.336 2623 6 . 1 1 65 65 A C C 65 179.500 180.203 -0.703 2624 6 . 1 1 65 65 A CA C 65 55.200 55.658 -0.458 2625 6 . 1 1 65 65 A CB C 65 17.900 18.521 -0.621 2626 6 . 1 1 65 65 A H H 65 8.190 8.290 -0.100 2627 6 . 1 1 66 66 K N N 66 116.500 117.452 -0.952 2628 6 . 1 1 66 66 K HA H 66 4.190 4.010 0.180 2629 6 . 1 1 66 66 K C C 66 178.800 178.486 0.314 2630 6 . 1 1 66 66 K CA C 66 58.900 58.963 -0.063 2631 6 . 1 1 66 66 K CB C 66 32.300 31.951 0.349 2632 6 . 1 1 66 66 K H H 66 7.700 8.137 -0.437 2633 6 . 1 1 67 67 E N N 67 120.200 119.477 0.723 2634 6 . 1 1 67 67 E HA H 67 3.840 3.944 -0.104 2635 6 . 1 1 67 67 E C C 67 178.000 178.070 -0.070 2636 6 . 1 1 67 67 E CA C 67 59.100 58.634 0.466 2637 6 . 1 1 67 67 E CB C 67 29.300 29.778 -0.478 2638 6 . 1 1 67 67 E H H 67 8.270 8.166 0.104 2639 6 . 1 1 68 68 F N N 68 113.400 115.600 -2.200 2640 6 . 1 1 68 68 F HA H 68 4.760 4.599 0.161 2641 6 . 1 1 68 68 F C C 68 174.400 174.818 -0.418 2642 6 . 1 1 68 68 F CA C 68 56.300 57.793 -1.493 2643 6 . 1 1 68 68 F CB C 68 39.400 39.682 -0.282 2644 6 . 1 1 68 68 F H H 68 7.800 7.689 0.111 2645 6 . 1 1 69 69 N N N 69 118.200 113.770 4.430 2646 6 . 1 1 69 69 N HA H 69 4.510 4.406 0.104 2647 6 . 1 1 69 69 N CA C 69 54.200 54.551 -0.351 2648 6 . 1 1 69 69 N CB C 69 37.000 37.757 -0.757 2649 6 . 1 1 69 69 N H H 69 7.950 8.034 -0.084 2650 6 . 1 1 70 70 I N N 70 113.900 116.155 -2.255 2651 6 . 1 1 70 70 I HA H 70 4.950 4.422 0.528 2652 6 . 1 1 70 70 I CA C 70 59.800 59.899 -0.099 2653 6 . 1 1 70 70 I CB C 70 40.000 39.182 0.818 2654 6 . 1 1 70 70 I H H 70 8.480 7.871 0.609 2655 6 . 1 1 71 71 T N N 71 113.600 119.174 -5.574 2656 6 . 1 1 71 71 T HA H 71 4.820 4.689 0.131 2657 6 . 1 1 71 71 T C C 71 173.500 173.416 0.084 2658 6 . 1 1 71 71 T CA C 71 61.500 62.405 -0.905 2659 6 . 1 1 71 71 T CB C 71 71.200 69.258 1.942 2660 6 . 1 1 71 71 T H H 71 8.520 8.857 -0.337 2661 6 . 1 1 72 72 V N N 72 122.600 127.067 -4.467 2662 6 . 1 1 72 72 V HA H 72 5.330 5.063 0.267 2663 6 . 1 1 72 72 V C C 72 173.200 174.470 -1.270 2664 6 . 1 1 72 72 V CA C 72 59.200 59.627 -0.427 2665 6 . 1 1 72 72 V CB C 72 35.800 34.604 1.196 2666 6 . 1 1 72 72 V H H 72 8.720 8.845 -0.125 2667 6 . 1 1 73 73 T N N 73 119.300 119.535 -0.235 2668 6 . 1 1 73 73 T HA H 73 4.410 4.844 -0.434 2669 6 . 1 1 73 73 T CA C 73 60.100 60.244 -0.144 2670 6 . 1 1 73 73 T CB C 73 71.800 71.531 0.269 2671 6 . 1 1 73 73 T H H 73 8.430 8.459 -0.029 2672 6 . 1 1 74 74 Y N N 74 118.100 119.047 -0.947 2673 6 . 1 1 74 74 Y HA H 74 5.530 6.319 -0.789 2674 6 . 1 1 74 74 Y CA C 74 55.900 55.458 0.442 2675 6 . 1 1 74 74 Y CB C 74 41.600 41.949 -0.349 2676 6 . 1 1 74 74 Y H H 74 8.120 8.435 -0.315 2677 6 . 1 1 75 75 T N N 75 115.000 118.858 -3.858 2678 6 . 1 1 75 75 T HA H 75 4.590 4.962 -0.372 2679 6 . 1 1 75 75 T CA C 75 60.700 61.891 -1.191 2680 6 . 1 1 75 75 T CB C 75 71.700 69.855 1.845 2681 6 . 1 1 75 75 T H H 75 8.810 8.685 0.125 2682 6 . 1 1 76 76 I N N 76 124.400 127.232 -2.832 2683 6 . 1 1 76 76 I HA H 76 4.800 5.276 -0.476 2684 6 . 1 1 76 76 I C C 76 175.300 174.529 0.771 2685 6 . 1 1 76 76 I CA C 76 59.900 59.447 0.453 2686 6 . 1 1 76 76 I CB C 76 39.500 40.643 -1.143 2687 6 . 1 1 76 76 I H H 76 8.650 9.161 -0.511 2688 6 . 1 1 77 77 R N N 77 125.900 124.636 1.264 2689 6 . 1 1 77 77 R HA H 77 4.570 5.066 -0.496 2690 6 . 1 1 77 77 R CA C 77 55.100 53.925 1.175 2691 6 . 1 1 77 77 R CB C 77 32.500 34.986 -2.486 2692 6 . 1 1 77 77 R H H 77 8.680 9.172 -0.492 2693 6 . 1 1 78 78 L N N 78 124.400 115.959 8.441 2694 6 . 1 1 78 78 L HA H 78 4.320 4.816 -0.496 2695 6 . 1 1 78 78 L C C 78 177.000 175.073 1.927 2696 6 . 1 1 78 78 L CA C 78 55.200 53.798 1.402 2697 6 . 1 1 78 78 L CB C 78 42.200 44.688 -2.488 2698 6 . 1 1 78 78 L H H 78 8.500 8.832 -0.332 2699 6 . 1 1 79 79 E N N 79 121.300 120.074 1.226 2700 6 . 1 1 79 79 E HA H 79 4.150 4.494 -0.344 2701 6 . 1 1 79 79 E C C 79 173.700 175.483 -1.783 2702 6 . 1 1 79 79 E CA C 79 55.400 56.139 -0.739 2703 6 . 1 1 79 79 E CB C 79 30.100 28.465 1.635 2704 6 . 1 1 79 79 E H H 79 8.310 8.452 -0.142 2705 6 . 1 1 80 80 H N N 80 125.300 125.916 -0.616 2706 6 . 1 1 80 80 H HA H 80 4.580 4.511 0.069 2707 6 . 1 1 80 80 H CA C 80 57.100 56.081 1.019 2708 6 . 1 1 80 80 H CB C 80 30.300 29.902 0.398 2709 6 . 1 1 80 80 H H H 80 8.090 8.580 -0.490 2710 7 . 1 1 2 2 E N N 2 121.100 125.273 -4.173 2711 7 . 1 1 2 2 E HA H 2 5.260 5.142 0.118 2712 7 . 1 1 2 2 E C C 2 174.300 174.919 -0.619 2713 7 . 1 1 2 2 E CA C 2 54.300 54.711 -0.411 2714 7 . 1 1 2 2 E CB C 2 32.400 33.551 -1.151 2715 7 . 1 1 2 2 E H H 2 8.720 8.881 -0.161 2716 7 . 1 1 3 3 M N N 3 122.600 119.467 3.133 2717 7 . 1 1 3 3 M HA H 3 5.120 5.293 -0.173 2718 7 . 1 1 3 3 M C C 3 172.600 174.481 -1.881 2719 7 . 1 1 3 3 M CA C 3 54.600 54.075 0.525 2720 7 . 1 1 3 3 M CB C 3 37.000 34.738 2.262 2721 7 . 1 1 3 3 M H H 3 8.990 8.866 0.124 2722 7 . 1 1 4 4 D N N 4 126.300 123.183 3.117 2723 7 . 1 1 4 4 D HA H 4 5.650 5.512 0.138 2724 7 . 1 1 4 4 D C C 4 175.000 174.896 0.104 2725 7 . 1 1 4 4 D CA C 4 52.600 52.848 -0.248 2726 7 . 1 1 4 4 D CB C 4 41.800 42.217 -0.417 2727 7 . 1 1 4 4 D H H 4 8.810 8.916 -0.106 2728 7 . 1 1 5 5 I N N 5 124.600 126.173 -1.573 2729 7 . 1 1 5 5 I HA H 5 4.470 4.671 -0.201 2730 7 . 1 1 5 5 I C C 5 173.600 174.154 -0.554 2731 7 . 1 1 5 5 I CA C 5 60.500 60.523 -0.023 2732 7 . 1 1 5 5 I CB C 5 41.100 39.345 1.755 2733 7 . 1 1 5 5 I H H 5 9.520 9.534 -0.014 2734 7 . 1 1 6 6 R N N 6 127.500 128.923 -1.423 2735 7 . 1 1 6 6 R HA H 6 5.410 5.159 0.251 2736 7 . 1 1 6 6 R C C 6 175.300 174.949 0.351 2737 7 . 1 1 6 6 R CA C 6 54.400 54.490 -0.090 2738 7 . 1 1 6 6 R CB C 6 32.500 31.688 0.812 2739 7 . 1 1 6 6 R H H 6 8.970 9.098 -0.128 2740 7 . 1 1 7 7 F N N 7 125.400 126.711 -1.311 2741 7 . 1 1 7 7 F HA H 7 5.720 4.939 0.781 2742 7 . 1 1 7 7 F C C 7 174.800 175.073 -0.273 2743 7 . 1 1 7 7 F CA C 7 56.000 57.536 -1.536 2744 7 . 1 1 7 7 F CB C 7 42.300 40.947 1.353 2745 7 . 1 1 7 7 F H H 7 9.530 9.445 0.085 2746 7 . 1 1 8 8 R N N 8 121.100 121.603 -0.503 2747 7 . 1 1 8 8 R HA H 8 5.700 5.820 -0.120 2748 7 . 1 1 8 8 R C C 8 175.400 175.340 0.060 2749 7 . 1 1 8 8 R CA C 8 54.500 54.938 -0.438 2750 7 . 1 1 8 8 R CB C 8 33.800 33.725 0.075 2751 7 . 1 1 8 8 R H H 8 8.770 9.333 -0.563 2752 7 . 1 1 9 9 G N N 9 111.500 112.536 -1.036 2753 7 . 1 1 9 9 G C C 9 171.200 173.715 -2.515 2754 7 . 1 1 9 9 G CA C 9 45.200 45.510 -0.310 2755 7 . 1 1 9 9 G H H 9 8.630 8.385 0.245 2756 7 . 1 1 10 10 D N N 10 117.300 119.631 -2.331 2757 7 . 1 1 10 10 D HA H 10 4.710 4.705 0.005 2758 7 . 1 1 10 10 D C C 10 175.300 176.807 -1.507 2759 7 . 1 1 10 10 D CA C 10 53.400 55.940 -2.540 2760 7 . 1 1 10 10 D CB C 10 41.400 41.860 -0.460 2761 7 . 1 1 10 10 D H H 10 8.230 8.731 -0.501 2762 7 . 1 1 11 11 D N N 11 119.000 118.725 0.275 2763 7 . 1 1 11 11 D HA H 11 4.690 4.540 0.150 2764 7 . 1 1 11 11 D C C 11 175.500 176.410 -0.910 2765 7 . 1 1 11 11 D CA C 11 52.600 54.397 -1.797 2766 7 . 1 1 11 11 D CB C 11 41.500 41.158 0.342 2767 7 . 1 1 11 11 D H H 11 7.400 7.383 0.017 2768 7 . 1 1 12 12 L N N 12 125.800 127.861 -2.061 2769 7 . 1 1 12 12 L HA H 12 3.850 4.404 -0.554 2770 7 . 1 1 12 12 L C C 12 179.100 178.655 0.445 2771 7 . 1 1 12 12 L CA C 12 57.800 58.577 -0.777 2772 7 . 1 1 12 12 L CB C 12 41.700 41.128 0.572 2773 7 . 1 1 12 12 L H H 12 8.520 8.732 -0.212 2774 7 . 1 1 13 13 E N N 13 119.800 118.649 1.151 2775 7 . 1 1 13 13 E HA H 13 3.980 3.918 0.062 2776 7 . 1 1 13 13 E C C 13 178.600 178.808 -0.208 2777 7 . 1 1 13 13 E CA C 13 59.300 59.192 0.108 2778 7 . 1 1 13 13 E CB C 13 29.100 28.947 0.153 2779 7 . 1 1 13 13 E H H 13 8.140 8.314 -0.174 2780 7 . 1 1 14 14 A N N 14 122.200 122.128 0.072 2781 7 . 1 1 14 14 A HA H 14 3.380 2.611 0.769 2782 7 . 1 1 14 14 A C C 14 179.300 179.182 0.118 2783 7 . 1 1 14 14 A CA C 14 54.400 53.898 0.502 2784 7 . 1 1 14 14 A CB C 14 18.700 17.268 1.432 2785 7 . 1 1 14 14 A H H 14 7.460 7.436 0.024 2786 7 . 1 1 15 15 F N N 15 115.400 115.588 -0.188 2787 7 . 1 1 15 15 F HA H 15 3.850 4.073 -0.223 2788 7 . 1 1 15 15 F C C 15 177.000 178.452 -1.452 2789 7 . 1 1 15 15 F CA C 15 57.700 61.512 -3.812 2790 7 . 1 1 15 15 F CB C 15 37.500 38.255 -0.755 2791 7 . 1 1 15 15 F H H 15 7.380 7.167 0.213 2792 7 . 1 1 16 16 E N N 16 118.800 117.043 1.757 2793 7 . 1 1 16 16 E HA H 16 3.660 3.957 -0.297 2794 7 . 1 1 16 16 E C C 16 178.700 178.779 -0.079 2795 7 . 1 1 16 16 E CA C 16 59.800 59.165 0.635 2796 7 . 1 1 16 16 E CB C 16 29.100 29.292 -0.192 2797 7 . 1 1 16 16 E H H 16 7.990 7.849 0.141 2798 7 . 1 1 17 17 K N N 17 118.200 119.665 -1.465 2799 7 . 1 1 17 17 K HA H 17 3.780 3.991 -0.211 2800 7 . 1 1 17 17 K C C 17 179.000 178.871 0.129 2801 7 . 1 1 17 17 K CA C 17 59.600 59.264 0.336 2802 7 . 1 1 17 17 K CB C 17 32.400 32.280 0.120 2803 7 . 1 1 17 17 K H H 17 7.550 7.958 -0.408 2804 7 . 1 1 18 18 A N N 18 122.400 121.986 0.414 2805 7 . 1 1 18 18 A HA H 18 3.890 3.893 -0.003 2806 7 . 1 1 18 18 A C C 18 178.900 179.794 -0.894 2807 7 . 1 1 18 18 A CA C 18 54.800 54.858 -0.058 2808 7 . 1 1 18 18 A CB C 18 17.100 17.660 -0.560 2809 7 . 1 1 18 18 A H H 18 8.060 7.564 0.496 2810 7 . 1 1 19 19 L N N 19 118.700 119.352 -0.652 2811 7 . 1 1 19 19 L HA H 19 3.690 4.038 -0.348 2812 7 . 1 1 19 19 L C C 19 177.700 178.175 -0.475 2813 7 . 1 1 19 19 L CA C 19 57.900 57.498 0.402 2814 7 . 1 1 19 19 L CB C 19 41.700 41.685 0.015 2815 7 . 1 1 19 19 L H H 19 8.280 7.900 0.380 2816 7 . 1 1 20 20 K N N 20 116.600 118.785 -2.185 2817 7 . 1 1 20 20 K HA H 20 3.780 3.916 -0.136 2818 7 . 1 1 20 20 K C C 20 179.700 178.668 1.032 2819 7 . 1 1 20 20 K CA C 20 60.000 59.823 0.177 2820 7 . 1 1 20 20 K CB C 20 32.400 32.258 0.142 2821 7 . 1 1 20 20 K H H 20 7.760 8.176 -0.416 2822 7 . 1 1 21 21 E N N 21 118.700 118.902 -0.202 2823 7 . 1 1 21 21 E HA H 21 4.300 4.047 0.253 2824 7 . 1 1 21 21 E C C 21 178.500 179.277 -0.777 2825 7 . 1 1 21 21 E CA C 21 58.400 59.158 -0.758 2826 7 . 1 1 21 21 E CB C 21 29.100 29.249 -0.149 2827 7 . 1 1 21 21 E H H 21 7.750 8.171 -0.421 2828 7 . 1 1 22 22 M N N 22 119.100 119.228 -0.128 2829 7 . 1 1 22 22 M HA H 22 4.390 4.177 0.213 2830 7 . 1 1 22 22 M C C 22 178.800 178.766 0.034 2831 7 . 1 1 22 22 M CA C 22 57.300 58.610 -1.310 2832 7 . 1 1 22 22 M CB C 22 31.200 32.967 -1.767 2833 7 . 1 1 22 22 M H H 22 8.300 8.077 0.223 2834 7 . 1 1 23 23 I N N 23 120.200 119.375 0.825 2835 7 . 1 1 23 23 I HA H 23 3.550 3.680 -0.130 2836 7 . 1 1 23 23 I C C 23 177.600 177.921 -0.321 2837 7 . 1 1 23 23 I CA C 23 66.100 64.808 1.292 2838 7 . 1 1 23 23 I CB C 23 37.700 37.358 0.342 2839 7 . 1 1 23 23 I H H 23 8.460 8.018 0.442 2840 7 . 1 1 24 24 R N N 24 120.200 120.652 -0.452 2841 7 . 1 1 24 24 R HA H 24 3.890 3.908 -0.018 2842 7 . 1 1 24 24 R C C 24 179.400 178.919 0.481 2843 7 . 1 1 24 24 R CA C 24 59.900 59.937 -0.037 2844 7 . 1 1 24 24 R CB C 24 30.200 29.949 0.251 2845 7 . 1 1 24 24 R H H 24 7.720 8.172 -0.452 2846 7 . 1 1 25 25 Q N N 25 117.100 118.266 -1.166 2847 7 . 1 1 25 25 Q HA H 25 3.930 4.083 -0.153 2848 7 . 1 1 25 25 Q C C 25 177.600 178.586 -0.986 2849 7 . 1 1 25 25 Q CA C 25 58.000 58.691 -0.691 2850 7 . 1 1 25 25 Q CB C 25 27.800 28.470 -0.670 2851 7 . 1 1 25 25 Q H H 25 8.190 7.629 0.561 2852 7 . 1 1 26 26 A N N 26 120.300 122.673 -2.373 2853 7 . 1 1 26 26 A HA H 26 3.690 4.304 -0.614 2854 7 . 1 1 26 26 A C C 26 179.400 180.129 -0.729 2855 7 . 1 1 26 26 A CA C 26 54.200 55.236 -1.036 2856 7 . 1 1 26 26 A CB C 26 18.300 18.496 -0.196 2857 7 . 1 1 26 26 A H H 26 8.240 8.371 -0.131 2858 7 . 1 1 27 27 R N N 27 117.500 117.751 -0.251 2859 7 . 1 1 27 27 R HA H 27 4.070 4.120 -0.050 2860 7 . 1 1 27 27 R C C 27 178.900 178.350 0.550 2861 7 . 1 1 27 27 R CA C 27 58.500 59.447 -0.947 2862 7 . 1 1 27 27 R CB C 27 29.700 30.020 -0.320 2863 7 . 1 1 27 27 R H H 27 8.080 8.281 -0.201 2864 7 . 1 1 28 28 K N N 28 119.100 116.985 2.115 2865 7 . 1 1 28 28 K HA H 28 4.000 4.070 -0.070 2866 7 . 1 1 28 28 K C C 28 176.900 175.536 1.364 2867 7 . 1 1 28 28 K CA C 28 58.600 57.702 0.898 2868 7 . 1 1 28 28 K CB C 28 32.100 32.175 -0.075 2869 7 . 1 1 28 28 K H H 28 7.520 7.571 -0.051 2870 7 . 1 1 29 29 F N N 29 114.500 118.109 -3.609 2871 7 . 1 1 29 29 F HA H 29 4.930 4.947 -0.017 2872 7 . 1 1 29 29 F C C 29 173.600 174.906 -1.306 2873 7 . 1 1 29 29 F CA C 29 55.800 56.426 -0.626 2874 7 . 1 1 29 29 F CB C 29 39.000 40.777 -1.777 2875 7 . 1 1 29 29 F H H 29 7.010 8.061 -1.051 2876 7 . 1 1 30 30 A N N 30 121.600 128.120 -6.520 2877 7 . 1 1 30 30 A HA H 30 4.130 4.325 -0.195 2878 7 . 1 1 30 30 A C C 30 176.700 177.227 -0.527 2879 7 . 1 1 30 30 A CA C 30 52.900 52.259 0.641 2880 7 . 1 1 30 30 A CB C 30 17.000 18.203 -1.203 2881 7 . 1 1 30 30 A H H 30 7.830 8.669 -0.839 2882 7 . 1 1 31 31 G N N 31 105.400 109.350 -3.950 2883 7 . 1 1 31 31 G C C 31 173.100 172.005 1.095 2884 7 . 1 1 31 31 G CA C 31 45.100 45.903 -0.803 2885 7 . 1 1 31 31 G H H 31 7.950 8.379 -0.429 2886 7 . 1 1 32 32 T N N 32 115.700 115.036 0.664 2887 7 . 1 1 32 32 T HA H 32 4.580 5.021 -0.441 2888 7 . 1 1 32 32 T C C 32 173.100 173.366 -0.266 2889 7 . 1 1 32 32 T CA C 32 61.900 61.288 0.612 2890 7 . 1 1 32 32 T CB C 32 70.500 72.548 -2.048 2891 7 . 1 1 32 32 T H H 32 8.220 8.633 -0.413 2892 7 . 1 1 33 33 V N N 33 125.300 127.493 -2.193 2893 7 . 1 1 33 33 V HA H 33 5.150 5.163 -0.013 2894 7 . 1 1 33 33 V C C 33 175.300 174.628 0.672 2895 7 . 1 1 33 33 V CA C 33 60.800 60.442 0.358 2896 7 . 1 1 33 33 V CB C 33 34.300 34.175 0.125 2897 7 . 1 1 33 33 V H H 33 8.610 8.950 -0.340 2898 7 . 1 1 34 34 T N N 34 120.200 122.214 -2.014 2899 7 . 1 1 34 34 T HA H 34 4.670 5.286 -0.616 2900 7 . 1 1 34 34 T CA C 34 60.200 58.915 1.285 2901 7 . 1 1 34 34 T CB C 34 71.600 72.525 -0.925 2902 7 . 1 1 34 34 T H H 34 8.890 8.929 -0.039 2903 7 . 1 1 35 35 Y N N 35 118.100 120.839 -2.739 2904 7 . 1 1 35 35 Y HA H 35 5.720 6.085 -0.365 2905 7 . 1 1 35 35 Y C C 35 174.400 173.176 1.224 2906 7 . 1 1 35 35 Y CA C 35 56.200 55.668 0.532 2907 7 . 1 1 35 35 Y CB C 35 41.800 42.168 -0.368 2908 7 . 1 1 35 35 Y H H 35 8.360 8.746 -0.386 2909 7 . 1 1 36 36 T N N 36 115.200 116.876 -1.676 2910 7 . 1 1 36 36 T HA H 36 4.400 4.900 -0.500 2911 7 . 1 1 36 36 T CA C 36 60.200 61.686 -1.486 2912 7 . 1 1 36 36 T CB C 36 71.800 70.559 1.241 2913 7 . 1 1 36 36 T H H 36 9.020 9.281 -0.261 2914 7 . 1 1 37 37 L N N 37 129.300 127.827 1.473 2915 7 . 1 1 37 37 L HA H 37 5.020 4.967 0.053 2916 7 . 1 1 37 37 L C C 37 174.900 175.023 -0.123 2917 7 . 1 1 37 37 L CA C 37 54.400 53.439 0.961 2918 7 . 1 1 37 37 L CB C 37 43.800 42.538 1.262 2919 7 . 1 1 37 37 L H H 37 8.850 9.132 -0.282 2920 7 . 1 1 38 38 D N N 38 127.200 124.543 2.657 2921 7 . 1 1 38 38 D HA H 38 4.850 4.813 0.037 2922 7 . 1 1 38 38 D CA C 38 53.000 52.514 0.486 2923 7 . 1 1 38 38 D CB C 38 42.300 41.298 1.002 2924 7 . 1 1 38 38 D H H 38 8.740 8.661 0.079 2925 7 . 1 1 39 39 G N N 39 114.000 115.396 -1.396 2926 7 . 1 1 39 39 G C C 39 174.000 174.929 -0.929 2927 7 . 1 1 39 39 G CA C 39 47.400 47.270 0.130 2928 7 . 1 1 39 39 G H H 39 8.700 8.867 -0.167 2929 7 . 1 1 40 40 N N N 40 124.400 124.629 -0.229 2930 7 . 1 1 40 40 N HA H 40 5.070 5.028 0.042 2931 7 . 1 1 40 40 N C C 40 173.100 175.005 -1.905 2932 7 . 1 1 40 40 N CA C 40 53.200 53.553 -0.353 2933 7 . 1 1 40 40 N CB C 40 39.300 39.427 -0.127 2934 7 . 1 1 40 40 N H H 40 8.740 8.530 0.210 2935 7 . 1 1 41 41 D N N 41 118.500 118.429 0.071 2936 7 . 1 1 41 41 D HA H 41 5.410 5.545 -0.135 2937 7 . 1 1 41 41 D C C 41 173.600 175.719 -2.119 2938 7 . 1 1 41 41 D CA C 41 53.700 52.971 0.729 2939 7 . 1 1 41 41 D CB C 41 43.800 42.730 1.070 2940 7 . 1 1 41 41 D H H 41 7.980 8.135 -0.155 2941 7 . 1 1 42 42 L N N 42 125.100 124.240 0.860 2942 7 . 1 1 42 42 L HA H 42 4.960 5.090 -0.130 2943 7 . 1 1 42 42 L C C 42 173.600 174.639 -1.039 2944 7 . 1 1 42 42 L CA C 42 53.400 54.363 -0.963 2945 7 . 1 1 42 42 L CB C 42 43.700 44.825 -1.125 2946 7 . 1 1 42 42 L H H 42 8.520 8.994 -0.474 2947 7 . 1 1 43 43 E N N 43 127.800 127.727 0.073 2948 7 . 1 1 43 43 E HA H 43 5.280 4.698 0.582 2949 7 . 1 1 43 43 E C C 43 174.900 175.508 -0.608 2950 7 . 1 1 43 43 E CA C 43 54.500 55.770 -1.270 2951 7 . 1 1 43 43 E CB C 43 32.000 30.708 1.292 2952 7 . 1 1 43 43 E H H 43 8.990 9.268 -0.278 2953 7 . 1 1 44 44 I N N 44 126.300 128.811 -2.511 2954 7 . 1 1 44 44 I HA H 44 4.760 4.755 0.005 2955 7 . 1 1 44 44 I C C 44 173.800 174.965 -1.165 2956 7 . 1 1 44 44 I CA C 44 60.000 60.517 -0.517 2957 7 . 1 1 44 44 I CB C 44 41.200 38.315 2.885 2958 7 . 1 1 44 44 I H H 44 9.590 9.451 0.139 2959 7 . 1 1 45 45 R N N 45 127.800 127.479 0.321 2960 7 . 1 1 45 45 R HA H 45 5.250 4.773 0.477 2961 7 . 1 1 45 45 R C C 45 175.300 174.896 0.404 2962 7 . 1 1 45 45 R CA C 45 55.000 55.526 -0.526 2963 7 . 1 1 45 45 R CB C 45 31.700 30.762 0.938 2964 7 . 1 1 45 45 R H H 45 9.130 9.430 -0.300 2965 7 . 1 1 46 46 I N N 46 125.800 126.247 -0.447 2966 7 . 1 1 46 46 I HA H 46 5.150 4.839 0.311 2967 7 . 1 1 46 46 I C C 46 175.600 175.272 0.328 2968 7 . 1 1 46 46 I CA C 46 60.100 60.225 -0.125 2969 7 . 1 1 46 46 I CB C 46 39.900 38.462 1.438 2970 7 . 1 1 46 46 I H H 46 9.180 9.013 0.167 2971 7 . 1 1 47 47 T N N 47 118.800 121.799 -2.999 2972 7 . 1 1 47 47 T HA H 47 5.010 4.827 0.183 2973 7 . 1 1 47 47 T C C 47 174.300 174.928 -0.628 2974 7 . 1 1 47 47 T CA C 47 60.100 61.181 -1.081 2975 7 . 1 1 47 47 T CB C 47 70.900 71.465 -0.565 2976 7 . 1 1 47 47 T H H 47 9.020 8.807 0.213 2977 7 . 1 1 48 48 G N N 48 109.000 114.441 -5.441 2978 7 . 1 1 48 48 G C C 48 174.700 173.692 1.008 2979 7 . 1 1 48 48 G CA C 48 46.200 46.866 -0.666 2980 7 . 1 1 48 48 G H H 48 8.350 8.768 -0.418 2981 7 . 1 1 49 49 V N N 49 114.200 113.101 1.099 2982 7 . 1 1 49 49 V HA H 49 4.260 4.801 -0.541 2983 7 . 1 1 49 49 V CA C 49 58.200 57.972 0.228 2984 7 . 1 1 49 49 V CB C 49 32.500 33.966 -1.466 2985 7 . 1 1 49 49 V H H 49 7.760 7.532 0.228 2986 7 . 1 1 50 50 P HA H 50 4.580 4.690 -0.110 2987 7 . 1 1 50 50 P C C 50 177.200 177.763 -0.563 2988 7 . 1 1 50 50 P CA C 50 61.800 62.598 -0.798 2989 7 . 1 1 50 50 P CB C 50 32.500 32.224 0.276 2990 7 . 1 1 51 51 E N N 51 123.400 124.378 -0.978 2991 7 . 1 1 51 51 E HA H 51 4.000 3.817 0.183 2992 7 . 1 1 51 51 E C C 51 178.500 178.390 0.110 2993 7 . 1 1 51 51 E CA C 51 59.500 59.545 -0.045 2994 7 . 1 1 51 51 E CB C 51 29.300 29.667 -0.367 2995 7 . 1 1 51 51 E H H 51 8.890 8.937 -0.047 2996 7 . 1 1 52 52 Q N N 52 115.200 116.946 -1.746 2997 7 . 1 1 52 52 Q HA H 52 4.100 4.078 0.022 2998 7 . 1 1 52 52 Q C C 52 177.300 177.480 -0.180 2999 7 . 1 1 52 52 Q CA C 52 58.600 58.230 0.370 3000 7 . 1 1 52 52 Q CB C 52 27.700 28.102 -0.402 3001 7 . 1 1 52 52 Q H H 52 8.910 8.443 0.467 3002 7 . 1 1 53 53 V N N 53 114.900 120.118 -5.218 3003 7 . 1 1 53 53 V HA H 53 4.120 3.764 0.356 3004 7 . 1 1 53 53 V C C 53 176.100 177.439 -1.339 3005 7 . 1 1 53 53 V CA C 53 62.100 65.703 -3.603 3006 7 . 1 1 53 53 V CB C 53 31.900 31.215 0.685 3007 7 . 1 1 53 53 V H H 53 7.080 7.379 -0.299 3008 7 . 1 1 54 54 R N N 54 121.500 120.356 1.144 3009 7 . 1 1 54 54 R HA H 54 3.620 3.865 -0.245 3010 7 . 1 1 54 54 R C C 54 177.100 178.629 -1.529 3011 7 . 1 1 54 54 R CA C 54 60.400 59.337 1.063 3012 7 . 1 1 54 54 R CB C 54 29.700 29.844 -0.144 3013 7 . 1 1 54 54 R H H 54 7.510 8.168 -0.658 3014 7 . 1 1 55 55 K N N 55 116.800 117.980 -1.180 3015 7 . 1 1 55 55 K HA H 55 3.890 4.010 -0.120 3016 7 . 1 1 55 55 K C C 55 176.000 179.249 -3.249 3017 7 . 1 1 55 55 K CA C 55 59.600 60.001 -0.401 3018 7 . 1 1 55 55 K CB C 55 31.800 32.231 -0.431 3019 7 . 1 1 55 55 K H H 55 8.170 7.745 0.425 3020 7 . 1 1 56 56 E N N 56 120.200 119.646 0.554 3021 7 . 1 1 56 56 E HA H 56 4.050 4.065 -0.015 3022 7 . 1 1 56 56 E CA C 56 59.100 59.267 -0.167 3023 7 . 1 1 56 56 E CB C 56 29.200 29.111 0.089 3024 7 . 1 1 56 56 E H H 56 7.600 7.794 -0.194 3025 7 . 1 1 57 57 L N N 57 120.200 120.736 -0.536 3026 7 . 1 1 57 57 L HA H 57 3.970 4.036 -0.066 3027 7 . 1 1 57 57 L C C 57 178.300 179.360 -1.060 3028 7 . 1 1 57 57 L CA C 57 57.700 57.735 -0.035 3029 7 . 1 1 57 57 L CB C 57 42.000 40.835 1.165 3030 7 . 1 1 57 57 L H H 57 7.980 8.144 -0.164 3031 7 . 1 1 58 58 A N N 58 120.600 122.067 -1.467 3032 7 . 1 1 58 58 A HA H 58 3.400 3.630 -0.230 3033 7 . 1 1 58 58 A C C 58 178.600 179.432 -0.832 3034 7 . 1 1 58 58 A CA C 58 55.200 54.950 0.250 3035 7 . 1 1 58 58 A CB C 58 17.600 17.762 -0.162 3036 7 . 1 1 58 58 A H H 58 7.820 7.981 -0.161 3037 7 . 1 1 59 59 K N N 59 116.600 118.188 -1.588 3038 7 . 1 1 59 59 K HA H 59 3.990 3.989 0.001 3039 7 . 1 1 59 59 K C C 59 179.900 178.813 1.087 3040 7 . 1 1 59 59 K CA C 59 59.400 59.228 0.172 3041 7 . 1 1 59 59 K CB C 59 32.000 31.827 0.173 3042 7 . 1 1 59 59 K H H 59 7.630 7.357 0.273 3043 7 . 1 1 60 60 E N N 60 120.700 119.282 1.418 3044 7 . 1 1 60 60 E HA H 60 4.390 4.064 0.326 3045 7 . 1 1 60 60 E C C 60 178.100 179.224 -1.124 3046 7 . 1 1 60 60 E CA C 60 58.100 59.539 -1.439 3047 7 . 1 1 60 60 E CB C 60 28.800 29.335 -0.535 3048 7 . 1 1 60 60 E H H 60 7.950 8.766 -0.816 3049 7 . 1 1 61 61 A N N 61 122.400 122.608 -0.208 3050 7 . 1 1 61 61 A HA H 61 4.160 4.382 -0.222 3051 7 . 1 1 61 61 A C C 61 179.100 180.103 -1.003 3052 7 . 1 1 61 61 A CA C 61 56.000 55.055 0.945 3053 7 . 1 1 61 61 A CB C 61 17.300 18.236 -0.936 3054 7 . 1 1 61 61 A H H 61 8.300 7.818 0.482 3055 7 . 1 1 62 62 E N N 62 115.600 117.925 -2.325 3056 7 . 1 1 62 62 E HA H 62 4.040 4.050 -0.010 3057 7 . 1 1 62 62 E C C 62 179.200 179.133 0.067 3058 7 . 1 1 62 62 E CA C 62 59.200 59.579 -0.379 3059 7 . 1 1 62 62 E CB C 62 29.300 29.503 -0.203 3060 7 . 1 1 62 62 E H H 62 8.100 8.120 -0.020 3061 7 . 1 1 63 63 R N N 63 122.800 119.571 3.229 3062 7 . 1 1 63 63 R HA H 63 4.040 4.179 -0.139 3063 7 . 1 1 63 63 R C C 63 179.100 179.394 -0.294 3064 7 . 1 1 63 63 R CA C 63 59.600 59.379 0.221 3065 7 . 1 1 63 63 R CB C 63 29.800 30.061 -0.261 3066 7 . 1 1 63 63 R H H 63 8.250 7.828 0.422 3067 7 . 1 1 64 64 L N N 64 120.800 120.950 -0.150 3068 7 . 1 1 64 64 L HA H 64 3.870 4.061 -0.191 3069 7 . 1 1 64 64 L C C 64 178.200 178.974 -0.774 3070 7 . 1 1 64 64 L CA C 64 57.500 57.931 -0.431 3071 7 . 1 1 64 64 L CB C 64 42.300 41.137 1.163 3072 7 . 1 1 64 64 L H H 64 8.460 8.563 -0.103 3073 7 . 1 1 65 65 A N N 65 120.200 122.029 -1.829 3074 7 . 1 1 65 65 A HA H 65 4.050 4.170 -0.120 3075 7 . 1 1 65 65 A C C 65 179.500 179.964 -0.464 3076 7 . 1 1 65 65 A CA C 65 55.200 55.844 -0.644 3077 7 . 1 1 65 65 A CB C 65 17.900 18.750 -0.850 3078 7 . 1 1 65 65 A H H 65 8.190 8.558 -0.368 3079 7 . 1 1 66 66 K N N 66 116.500 117.483 -0.983 3080 7 . 1 1 66 66 K HA H 66 4.190 4.060 0.130 3081 7 . 1 1 66 66 K C C 66 178.800 179.001 -0.201 3082 7 . 1 1 66 66 K CA C 66 58.900 59.279 -0.379 3083 7 . 1 1 66 66 K CB C 66 32.300 32.168 0.132 3084 7 . 1 1 66 66 K H H 66 7.700 7.948 -0.248 3085 7 . 1 1 67 67 E N N 67 120.200 119.711 0.489 3086 7 . 1 1 67 67 E HA H 67 3.840 4.031 -0.191 3087 7 . 1 1 67 67 E C C 67 178.000 178.062 -0.062 3088 7 . 1 1 67 67 E CA C 67 59.100 59.389 -0.289 3089 7 . 1 1 67 67 E CB C 67 29.300 29.713 -0.413 3090 7 . 1 1 67 67 E H H 67 8.270 8.103 0.167 3091 7 . 1 1 68 68 F N N 68 113.400 114.817 -1.417 3092 7 . 1 1 68 68 F HA H 68 4.760 4.569 0.191 3093 7 . 1 1 68 68 F C C 68 174.400 174.422 -0.022 3094 7 . 1 1 68 68 F CA C 68 56.300 57.345 -1.045 3095 7 . 1 1 68 68 F CB C 68 39.400 38.860 0.540 3096 7 . 1 1 68 68 F H H 68 7.800 7.414 0.386 3097 7 . 1 1 69 69 N N N 69 118.200 113.464 4.736 3098 7 . 1 1 69 69 N HA H 69 4.510 4.356 0.154 3099 7 . 1 1 69 69 N CA C 69 54.200 54.540 -0.340 3100 7 . 1 1 69 69 N CB C 69 37.000 37.223 -0.223 3101 7 . 1 1 69 69 N H H 69 7.950 8.191 -0.241 3102 7 . 1 1 70 70 I N N 70 113.900 115.585 -1.685 3103 7 . 1 1 70 70 I HA H 70 4.950 4.437 0.513 3104 7 . 1 1 70 70 I CA C 70 59.800 59.320 0.480 3105 7 . 1 1 70 70 I CB C 70 40.000 39.704 0.296 3106 7 . 1 1 70 70 I H H 70 8.480 7.861 0.619 3107 7 . 1 1 71 71 T N N 71 113.600 117.808 -4.208 3108 7 . 1 1 71 71 T HA H 71 4.820 5.010 -0.190 3109 7 . 1 1 71 71 T C C 71 173.500 173.749 -0.249 3110 7 . 1 1 71 71 T CA C 71 61.500 61.871 -0.371 3111 7 . 1 1 71 71 T CB C 71 71.200 71.050 0.150 3112 7 . 1 1 71 71 T H H 71 8.520 8.659 -0.139 3113 7 . 1 1 72 72 V N N 72 122.600 121.873 0.727 3114 7 . 1 1 72 72 V HA H 72 5.330 4.810 0.520 3115 7 . 1 1 72 72 V C C 72 173.200 173.899 -0.699 3116 7 . 1 1 72 72 V CA C 72 59.200 60.387 -1.187 3117 7 . 1 1 72 72 V CB C 72 35.800 35.168 0.632 3118 7 . 1 1 72 72 V H H 72 8.720 8.677 0.043 3119 7 . 1 1 73 73 T N N 73 119.300 119.968 -0.668 3120 7 . 1 1 73 73 T HA H 73 4.410 5.244 -0.834 3121 7 . 1 1 73 73 T CA C 73 60.100 60.274 -0.174 3122 7 . 1 1 73 73 T CB C 73 71.800 71.364 0.436 3123 7 . 1 1 73 73 T H H 73 8.430 8.963 -0.533 3124 7 . 1 1 74 74 Y N N 74 118.100 119.121 -1.021 3125 7 . 1 1 74 74 Y HA H 74 5.530 5.791 -0.261 3126 7 . 1 1 74 74 Y CA C 74 55.900 55.385 0.515 3127 7 . 1 1 74 74 Y CB C 74 41.600 41.878 -0.278 3128 7 . 1 1 74 74 Y H H 74 8.120 8.466 -0.346 3129 7 . 1 1 75 75 T N N 75 115.000 115.159 -0.159 3130 7 . 1 1 75 75 T HA H 75 4.590 5.141 -0.551 3131 7 . 1 1 75 75 T CA C 75 60.700 61.503 -0.803 3132 7 . 1 1 75 75 T CB C 75 71.700 70.942 0.758 3133 7 . 1 1 75 75 T H H 75 8.810 8.968 -0.158 3134 7 . 1 1 76 76 I N N 76 124.400 126.941 -2.541 3135 7 . 1 1 76 76 I HA H 76 4.800 4.720 0.080 3136 7 . 1 1 76 76 I C C 76 175.300 175.524 -0.224 3137 7 . 1 1 76 76 I CA C 76 59.900 60.684 -0.784 3138 7 . 1 1 76 76 I CB C 76 39.500 40.005 -0.505 3139 7 . 1 1 76 76 I H H 76 8.650 9.078 -0.428 3140 7 . 1 1 77 77 R N N 77 125.900 126.725 -0.825 3141 7 . 1 1 77 77 R HA H 77 4.570 4.756 -0.186 3142 7 . 1 1 77 77 R CA C 77 55.100 55.622 -0.522 3143 7 . 1 1 77 77 R CB C 77 32.500 31.381 1.119 3144 7 . 1 1 77 77 R H H 77 8.680 8.645 0.035 3145 7 . 1 1 78 78 L N N 78 124.400 120.418 3.982 3146 7 . 1 1 78 78 L HA H 78 4.320 4.875 -0.555 3147 7 . 1 1 78 78 L C C 78 177.000 174.682 2.318 3148 7 . 1 1 78 78 L CA C 78 55.200 53.244 1.956 3149 7 . 1 1 78 78 L CB C 78 42.200 45.542 -3.342 3150 7 . 1 1 78 78 L H H 78 8.500 8.732 -0.232 3151 7 . 1 1 79 79 E N N 79 121.300 121.051 0.249 3152 7 . 1 1 79 79 E HA H 79 4.150 4.323 -0.173 3153 7 . 1 1 79 79 E C C 79 173.700 175.638 -1.938 3154 7 . 1 1 79 79 E CA C 79 55.400 55.383 0.017 3155 7 . 1 1 79 79 E CB C 79 30.100 30.875 -0.775 3156 7 . 1 1 79 79 E H H 79 8.310 8.417 -0.107 3157 7 . 1 1 80 80 H N N 80 125.300 123.176 2.124 3158 7 . 1 1 80 80 H HA H 80 4.580 4.543 0.037 3159 7 . 1 1 80 80 H CA C 80 57.100 55.433 1.667 3160 7 . 1 1 80 80 H CB C 80 30.300 28.860 1.440 3161 7 . 1 1 80 80 H H H 80 8.090 8.315 -0.225 3162 8 . 1 1 2 2 E N N 2 121.100 123.563 -2.463 3163 8 . 1 1 2 2 E HA H 2 5.260 5.019 0.241 3164 8 . 1 1 2 2 E C C 2 174.300 175.702 -1.402 3165 8 . 1 1 2 2 E CA C 2 54.300 55.332 -1.032 3166 8 . 1 1 2 2 E CB C 2 32.400 31.902 0.498 3167 8 . 1 1 2 2 E H H 2 8.720 8.660 0.060 3168 8 . 1 1 3 3 M N N 3 122.600 122.849 -0.249 3169 8 . 1 1 3 3 M HA H 3 5.120 4.904 0.216 3170 8 . 1 1 3 3 M C C 3 172.600 173.984 -1.384 3171 8 . 1 1 3 3 M CA C 3 54.600 54.554 0.046 3172 8 . 1 1 3 3 M CB C 3 37.000 35.243 1.757 3173 8 . 1 1 3 3 M H H 3 8.990 8.768 0.222 3174 8 . 1 1 4 4 D N N 4 126.300 126.201 0.099 3175 8 . 1 1 4 4 D HA H 4 5.650 5.201 0.449 3176 8 . 1 1 4 4 D C C 4 175.000 175.304 -0.304 3177 8 . 1 1 4 4 D CA C 4 52.600 53.718 -1.118 3178 8 . 1 1 4 4 D CB C 4 41.800 41.786 0.014 3179 8 . 1 1 4 4 D H H 4 8.810 9.223 -0.413 3180 8 . 1 1 5 5 I N N 5 124.600 125.527 -0.927 3181 8 . 1 1 5 5 I HA H 5 4.470 4.732 -0.262 3182 8 . 1 1 5 5 I C C 5 173.600 174.684 -1.084 3183 8 . 1 1 5 5 I CA C 5 60.500 60.493 0.007 3184 8 . 1 1 5 5 I CB C 5 41.100 39.920 1.180 3185 8 . 1 1 5 5 I H H 5 9.520 9.266 0.254 3186 8 . 1 1 6 6 R N N 6 127.500 126.500 1.000 3187 8 . 1 1 6 6 R HA H 6 5.410 5.532 -0.122 3188 8 . 1 1 6 6 R C C 6 175.300 175.098 0.202 3189 8 . 1 1 6 6 R CA C 6 54.400 54.894 -0.494 3190 8 . 1 1 6 6 R CB C 6 32.500 32.001 0.499 3191 8 . 1 1 6 6 R H H 6 8.970 8.502 0.468 3192 8 . 1 1 7 7 F N N 7 125.400 121.655 3.745 3193 8 . 1 1 7 7 F HA H 7 5.720 5.260 0.460 3194 8 . 1 1 7 7 F C C 7 174.800 174.382 0.418 3195 8 . 1 1 7 7 F CA C 7 56.000 56.653 -0.653 3196 8 . 1 1 7 7 F CB C 7 42.300 40.941 1.359 3197 8 . 1 1 7 7 F H H 7 9.530 9.123 0.407 3198 8 . 1 1 8 8 R N N 8 121.100 124.635 -3.535 3199 8 . 1 1 8 8 R HA H 8 5.700 5.480 0.220 3200 8 . 1 1 8 8 R C C 8 175.400 175.391 0.009 3201 8 . 1 1 8 8 R CA C 8 54.500 54.572 -0.072 3202 8 . 1 1 8 8 R CB C 8 33.800 33.242 0.558 3203 8 . 1 1 8 8 R H H 8 8.770 9.335 -0.565 3204 8 . 1 1 9 9 G N N 9 111.500 112.576 -1.076 3205 8 . 1 1 9 9 G C C 9 171.200 173.579 -2.379 3206 8 . 1 1 9 9 G CA C 9 45.200 45.931 -0.731 3207 8 . 1 1 9 9 G H H 9 8.630 8.519 0.111 3208 8 . 1 1 10 10 D N N 10 117.300 119.936 -2.636 3209 8 . 1 1 10 10 D HA H 10 4.710 4.635 0.075 3210 8 . 1 1 10 10 D C C 10 175.300 176.126 -0.826 3211 8 . 1 1 10 10 D CA C 10 53.400 54.289 -0.889 3212 8 . 1 1 10 10 D CB C 10 41.400 41.511 -0.111 3213 8 . 1 1 10 10 D H H 10 8.230 8.613 -0.383 3214 8 . 1 1 11 11 D N N 11 119.000 119.941 -0.941 3215 8 . 1 1 11 11 D HA H 11 4.690 4.584 0.106 3216 8 . 1 1 11 11 D C C 11 175.500 176.544 -1.044 3217 8 . 1 1 11 11 D CA C 11 52.600 54.300 -1.700 3218 8 . 1 1 11 11 D CB C 11 41.500 41.058 0.442 3219 8 . 1 1 11 11 D H H 11 7.400 7.426 -0.026 3220 8 . 1 1 12 12 L N N 12 125.800 128.032 -2.232 3221 8 . 1 1 12 12 L HA H 12 3.850 3.900 -0.050 3222 8 . 1 1 12 12 L C C 12 179.100 178.231 0.869 3223 8 . 1 1 12 12 L CA C 12 57.800 58.998 -1.198 3224 8 . 1 1 12 12 L CB C 12 41.700 41.694 0.006 3225 8 . 1 1 12 12 L H H 12 8.520 8.636 -0.116 3226 8 . 1 1 13 13 E N N 13 119.800 117.165 2.635 3227 8 . 1 1 13 13 E HA H 13 3.980 3.984 -0.004 3228 8 . 1 1 13 13 E C C 13 178.600 178.374 0.226 3229 8 . 1 1 13 13 E CA C 13 59.300 58.834 0.466 3230 8 . 1 1 13 13 E CB C 13 29.100 28.391 0.709 3231 8 . 1 1 13 13 E H H 13 8.140 8.482 -0.342 3232 8 . 1 1 14 14 A N N 14 122.200 122.526 -0.326 3233 8 . 1 1 14 14 A HA H 14 3.380 3.059 0.321 3234 8 . 1 1 14 14 A C C 14 179.300 178.821 0.479 3235 8 . 1 1 14 14 A CA C 14 54.400 54.250 0.150 3236 8 . 1 1 14 14 A CB C 14 18.700 17.367 1.333 3237 8 . 1 1 14 14 A H H 14 7.460 7.415 0.045 3238 8 . 1 1 15 15 F N N 15 115.400 120.019 -4.619 3239 8 . 1 1 15 15 F HA H 15 3.850 3.834 0.016 3240 8 . 1 1 15 15 F C C 15 177.000 176.756 0.244 3241 8 . 1 1 15 15 F CA C 15 57.700 61.182 -3.482 3242 8 . 1 1 15 15 F CB C 15 37.500 39.001 -1.501 3243 8 . 1 1 15 15 F H H 15 7.380 7.930 -0.550 3244 8 . 1 1 16 16 E N N 16 118.800 118.922 -0.122 3245 8 . 1 1 16 16 E HA H 16 3.660 3.778 -0.118 3246 8 . 1 1 16 16 E C C 16 178.700 178.468 0.232 3247 8 . 1 1 16 16 E CA C 16 59.800 59.366 0.434 3248 8 . 1 1 16 16 E CB C 16 29.100 28.935 0.165 3249 8 . 1 1 16 16 E H H 16 7.990 8.335 -0.345 3250 8 . 1 1 17 17 K N N 17 118.200 118.428 -0.228 3251 8 . 1 1 17 17 K HA H 17 3.780 3.926 -0.146 3252 8 . 1 1 17 17 K C C 17 179.000 178.650 0.350 3253 8 . 1 1 17 17 K CA C 17 59.600 59.410 0.190 3254 8 . 1 1 17 17 K CB C 17 32.400 32.357 0.043 3255 8 . 1 1 17 17 K H H 17 7.550 8.049 -0.499 3256 8 . 1 1 18 18 A N N 18 122.400 121.712 0.688 3257 8 . 1 1 18 18 A HA H 18 3.890 3.754 0.136 3258 8 . 1 1 18 18 A C C 18 178.900 179.360 -0.460 3259 8 . 1 1 18 18 A CA C 18 54.800 54.860 -0.060 3260 8 . 1 1 18 18 A CB C 18 17.100 17.953 -0.853 3261 8 . 1 1 18 18 A H H 18 8.060 7.381 0.679 3262 8 . 1 1 19 19 L N N 19 118.700 119.299 -0.599 3263 8 . 1 1 19 19 L HA H 19 3.690 3.888 -0.198 3264 8 . 1 1 19 19 L C C 19 177.700 178.339 -0.639 3265 8 . 1 1 19 19 L CA C 19 57.900 57.190 0.710 3266 8 . 1 1 19 19 L CB C 19 41.700 41.309 0.391 3267 8 . 1 1 19 19 L H H 19 8.280 7.336 0.944 3268 8 . 1 1 20 20 K N N 20 116.600 118.803 -2.203 3269 8 . 1 1 20 20 K HA H 20 3.780 3.838 -0.058 3270 8 . 1 1 20 20 K C C 20 179.700 178.809 0.891 3271 8 . 1 1 20 20 K CA C 20 60.000 59.562 0.438 3272 8 . 1 1 20 20 K CB C 20 32.400 32.004 0.396 3273 8 . 1 1 20 20 K H H 20 7.760 8.154 -0.394 3274 8 . 1 1 21 21 E N N 21 118.700 119.706 -1.006 3275 8 . 1 1 21 21 E HA H 21 4.300 4.066 0.234 3276 8 . 1 1 21 21 E C C 21 178.500 179.595 -1.095 3277 8 . 1 1 21 21 E CA C 21 58.400 59.515 -1.115 3278 8 . 1 1 21 21 E CB C 21 29.100 29.563 -0.463 3279 8 . 1 1 21 21 E H H 21 7.750 7.506 0.244 3280 8 . 1 1 22 22 M N N 22 119.100 119.231 -0.131 3281 8 . 1 1 22 22 M HA H 22 4.390 4.205 0.185 3282 8 . 1 1 22 22 M C C 22 178.800 178.847 -0.047 3283 8 . 1 1 22 22 M CA C 22 57.300 58.688 -1.388 3284 8 . 1 1 22 22 M CB C 22 31.200 32.877 -1.677 3285 8 . 1 1 22 22 M H H 22 8.300 7.991 0.309 3286 8 . 1 1 23 23 I N N 23 120.200 119.363 0.837 3287 8 . 1 1 23 23 I HA H 23 3.550 3.700 -0.150 3288 8 . 1 1 23 23 I C C 23 177.600 177.828 -0.228 3289 8 . 1 1 23 23 I CA C 23 66.100 64.369 1.731 3290 8 . 1 1 23 23 I CB C 23 37.700 37.112 0.588 3291 8 . 1 1 23 23 I H H 23 8.460 8.118 0.342 3292 8 . 1 1 24 24 R N N 24 120.200 120.519 -0.319 3293 8 . 1 1 24 24 R HA H 24 3.890 3.926 -0.036 3294 8 . 1 1 24 24 R C C 24 179.400 179.080 0.320 3295 8 . 1 1 24 24 R CA C 24 59.900 59.942 -0.042 3296 8 . 1 1 24 24 R CB C 24 30.200 30.026 0.174 3297 8 . 1 1 24 24 R H H 24 7.720 8.438 -0.718 3298 8 . 1 1 25 25 Q N N 25 117.100 118.329 -1.229 3299 8 . 1 1 25 25 Q HA H 25 3.930 4.067 -0.137 3300 8 . 1 1 25 25 Q C C 25 177.600 178.524 -0.924 3301 8 . 1 1 25 25 Q CA C 25 58.000 58.864 -0.864 3302 8 . 1 1 25 25 Q CB C 25 27.800 28.557 -0.757 3303 8 . 1 1 25 25 Q H H 25 8.190 8.218 -0.028 3304 8 . 1 1 26 26 A N N 26 120.300 122.812 -2.512 3305 8 . 1 1 26 26 A HA H 26 3.690 4.234 -0.544 3306 8 . 1 1 26 26 A C C 26 179.400 180.025 -0.625 3307 8 . 1 1 26 26 A CA C 26 54.200 55.229 -1.029 3308 8 . 1 1 26 26 A CB C 26 18.300 18.372 -0.072 3309 8 . 1 1 26 26 A H H 26 8.240 8.313 -0.073 3310 8 . 1 1 27 27 R N N 27 117.500 117.748 -0.248 3311 8 . 1 1 27 27 R HA H 27 4.070 4.113 -0.043 3312 8 . 1 1 27 27 R C C 27 178.900 178.366 0.534 3313 8 . 1 1 27 27 R CA C 27 58.500 59.406 -0.906 3314 8 . 1 1 27 27 R CB C 27 29.700 29.822 -0.122 3315 8 . 1 1 27 27 R H H 27 8.080 8.328 -0.248 3316 8 . 1 1 28 28 K N N 28 119.100 117.218 1.882 3317 8 . 1 1 28 28 K HA H 28 4.000 4.083 -0.083 3318 8 . 1 1 28 28 K C C 28 176.900 175.660 1.240 3319 8 . 1 1 28 28 K CA C 28 58.600 57.747 0.853 3320 8 . 1 1 28 28 K CB C 28 32.100 32.458 -0.358 3321 8 . 1 1 28 28 K H H 28 7.520 7.510 0.010 3322 8 . 1 1 29 29 F N N 29 114.500 117.942 -3.442 3323 8 . 1 1 29 29 F HA H 29 4.930 4.915 0.015 3324 8 . 1 1 29 29 F C C 29 173.600 175.357 -1.757 3325 8 . 1 1 29 29 F CA C 29 55.800 56.603 -0.803 3326 8 . 1 1 29 29 F CB C 29 39.000 42.946 -3.946 3327 8 . 1 1 29 29 F H H 29 7.010 7.931 -0.921 3328 8 . 1 1 30 30 A N N 30 121.600 122.099 -0.499 3329 8 . 1 1 30 30 A HA H 30 4.130 4.611 -0.481 3330 8 . 1 1 30 30 A C C 30 176.700 177.440 -0.740 3331 8 . 1 1 30 30 A CA C 30 52.900 51.532 1.368 3332 8 . 1 1 30 30 A CB C 30 17.000 18.842 -1.842 3333 8 . 1 1 30 30 A H H 30 7.830 8.458 -0.628 3334 8 . 1 1 31 31 G N N 31 105.400 107.015 -1.615 3335 8 . 1 1 31 31 G C C 31 173.100 173.047 0.053 3336 8 . 1 1 31 31 G CA C 31 45.100 45.469 -0.369 3337 8 . 1 1 31 31 G H H 31 7.950 7.700 0.250 3338 8 . 1 1 32 32 T N N 32 115.700 120.470 -4.770 3339 8 . 1 1 32 32 T HA H 32 4.580 4.790 -0.210 3340 8 . 1 1 32 32 T C C 32 173.100 174.173 -1.073 3341 8 . 1 1 32 32 T CA C 32 61.900 63.354 -1.454 3342 8 . 1 1 32 32 T CB C 32 70.500 69.141 1.359 3343 8 . 1 1 32 32 T H H 32 8.220 9.183 -0.963 3344 8 . 1 1 33 33 V N N 33 125.300 128.291 -2.991 3345 8 . 1 1 33 33 V HA H 33 5.150 4.884 0.266 3346 8 . 1 1 33 33 V C C 33 175.300 175.169 0.131 3347 8 . 1 1 33 33 V CA C 33 60.800 61.379 -0.579 3348 8 . 1 1 33 33 V CB C 33 34.300 33.385 0.915 3349 8 . 1 1 33 33 V H H 33 8.610 9.018 -0.408 3350 8 . 1 1 34 34 T N N 34 120.200 120.515 -0.315 3351 8 . 1 1 34 34 T HA H 34 4.670 4.785 -0.115 3352 8 . 1 1 34 34 T CA C 34 60.200 60.588 -0.388 3353 8 . 1 1 34 34 T CB C 34 71.600 69.951 1.649 3354 8 . 1 1 34 34 T H H 34 8.890 9.093 -0.203 3355 8 . 1 1 35 35 Y N N 35 118.100 119.685 -1.585 3356 8 . 1 1 35 35 Y HA H 35 5.720 5.753 -0.033 3357 8 . 1 1 35 35 Y C C 35 174.400 172.397 2.003 3358 8 . 1 1 35 35 Y CA C 35 56.200 56.180 0.020 3359 8 . 1 1 35 35 Y CB C 35 41.800 41.322 0.478 3360 8 . 1 1 35 35 Y H H 35 8.360 8.511 -0.151 3361 8 . 1 1 36 36 T N N 36 115.200 115.646 -0.446 3362 8 . 1 1 36 36 T HA H 36 4.400 5.163 -0.763 3363 8 . 1 1 36 36 T CA C 36 60.200 59.762 0.438 3364 8 . 1 1 36 36 T CB C 36 71.800 71.353 0.447 3365 8 . 1 1 36 36 T H H 36 9.020 8.941 0.079 3366 8 . 1 1 37 37 L N N 37 129.300 129.260 0.040 3367 8 . 1 1 37 37 L HA H 37 5.020 5.195 -0.175 3368 8 . 1 1 37 37 L C C 37 174.900 175.692 -0.792 3369 8 . 1 1 37 37 L CA C 37 54.400 53.546 0.854 3370 8 . 1 1 37 37 L CB C 37 43.800 43.946 -0.146 3371 8 . 1 1 37 37 L H H 37 8.850 8.987 -0.137 3372 8 . 1 1 38 38 D N N 38 127.200 124.436 2.764 3373 8 . 1 1 38 38 D HA H 38 4.850 4.867 -0.017 3374 8 . 1 1 38 38 D CA C 38 53.000 52.653 0.347 3375 8 . 1 1 38 38 D CB C 38 42.300 41.391 0.909 3376 8 . 1 1 38 38 D H H 38 8.740 8.921 -0.181 3377 8 . 1 1 39 39 G N N 39 114.000 115.622 -1.622 3378 8 . 1 1 39 39 G C C 39 174.000 174.685 -0.685 3379 8 . 1 1 39 39 G CA C 39 47.400 47.293 0.107 3380 8 . 1 1 39 39 G H H 39 8.700 8.965 -0.265 3381 8 . 1 1 40 40 N N N 40 124.400 124.232 0.168 3382 8 . 1 1 40 40 N HA H 40 5.070 4.819 0.251 3383 8 . 1 1 40 40 N C C 40 173.100 174.373 -1.273 3384 8 . 1 1 40 40 N CA C 40 53.200 52.379 0.821 3385 8 . 1 1 40 40 N CB C 40 39.300 38.632 0.668 3386 8 . 1 1 40 40 N H H 40 8.740 8.668 0.072 3387 8 . 1 1 41 41 D N N 41 118.500 121.928 -3.428 3388 8 . 1 1 41 41 D HA H 41 5.410 5.140 0.270 3389 8 . 1 1 41 41 D C C 41 173.600 174.677 -1.077 3390 8 . 1 1 41 41 D CA C 41 53.700 53.287 0.413 3391 8 . 1 1 41 41 D CB C 41 43.800 43.897 -0.097 3392 8 . 1 1 41 41 D H H 41 7.980 7.790 0.190 3393 8 . 1 1 42 42 L N N 42 125.100 127.789 -2.689 3394 8 . 1 1 42 42 L HA H 42 4.960 5.090 -0.130 3395 8 . 1 1 42 42 L C C 42 173.600 174.912 -1.312 3396 8 . 1 1 42 42 L CA C 42 53.400 53.711 -0.311 3397 8 . 1 1 42 42 L CB C 42 43.700 44.129 -0.429 3398 8 . 1 1 42 42 L H H 42 8.520 9.142 -0.622 3399 8 . 1 1 43 43 E N N 43 127.800 127.595 0.205 3400 8 . 1 1 43 43 E HA H 43 5.280 4.743 0.537 3401 8 . 1 1 43 43 E C C 43 174.900 175.426 -0.526 3402 8 . 1 1 43 43 E CA C 43 54.500 55.809 -1.309 3403 8 . 1 1 43 43 E CB C 43 32.000 30.679 1.321 3404 8 . 1 1 43 43 E H H 43 8.990 8.929 0.061 3405 8 . 1 1 44 44 I N N 44 126.300 129.052 -2.752 3406 8 . 1 1 44 44 I HA H 44 4.760 4.789 -0.029 3407 8 . 1 1 44 44 I C C 44 173.800 174.537 -0.737 3408 8 . 1 1 44 44 I CA C 44 60.000 60.461 -0.461 3409 8 . 1 1 44 44 I CB C 44 41.200 38.451 2.749 3410 8 . 1 1 44 44 I H H 44 9.590 9.229 0.361 3411 8 . 1 1 45 45 R N N 45 127.800 128.657 -0.857 3412 8 . 1 1 45 45 R HA H 45 5.250 4.991 0.259 3413 8 . 1 1 45 45 R C C 45 175.300 175.032 0.268 3414 8 . 1 1 45 45 R CA C 45 55.000 55.204 -0.204 3415 8 . 1 1 45 45 R CB C 45 31.700 31.776 -0.076 3416 8 . 1 1 45 45 R H H 45 9.130 9.341 -0.211 3417 8 . 1 1 46 46 I N N 46 125.800 128.573 -2.773 3418 8 . 1 1 46 46 I HA H 46 5.150 4.940 0.210 3419 8 . 1 1 46 46 I C C 46 175.600 174.846 0.754 3420 8 . 1 1 46 46 I CB C 46 39.900 40.216 -0.316 3421 8 . 1 1 46 46 I H H 46 9.180 9.074 0.106 3422 8 . 1 1 47 47 T N N 47 118.800 121.256 -2.456 3423 8 . 1 1 47 47 T HA H 47 5.010 4.839 0.171 3424 8 . 1 1 47 47 T C C 47 174.300 175.463 -1.163 3425 8 . 1 1 47 47 T CA C 47 60.100 60.564 -0.464 3426 8 . 1 1 47 47 T CB C 47 70.900 71.120 -0.220 3427 8 . 1 1 47 47 T H H 47 9.020 8.949 0.071 3428 8 . 1 1 48 48 G N N 48 109.000 114.514 -5.514 3429 8 . 1 1 48 48 G C C 48 174.700 174.686 0.014 3430 8 . 1 1 48 48 G CA C 48 46.200 45.042 1.158 3431 8 . 1 1 48 48 G H H 48 8.350 8.760 -0.410 3432 8 . 1 1 49 49 V N N 49 114.200 119.356 -5.156 3433 8 . 1 1 49 49 V HA H 49 4.260 3.983 0.277 3434 8 . 1 1 49 49 V CA C 49 58.200 60.702 -2.502 3435 8 . 1 1 49 49 V CB C 49 32.500 31.238 1.262 3436 8 . 1 1 49 49 V H H 49 7.760 7.683 0.077 3437 8 . 1 1 50 50 P HA H 50 4.580 4.518 0.062 3438 8 . 1 1 50 50 P C C 50 177.200 177.606 -0.406 3439 8 . 1 1 50 50 P CA C 50 61.800 62.546 -0.746 3440 8 . 1 1 50 50 P CB C 50 32.500 32.471 0.029 3441 8 . 1 1 51 51 E N N 51 123.400 123.836 -0.436 3442 8 . 1 1 51 51 E HA H 51 4.000 3.889 0.111 3443 8 . 1 1 51 51 E C C 51 178.500 178.317 0.183 3444 8 . 1 1 51 51 E CA C 51 59.500 59.674 -0.174 3445 8 . 1 1 51 51 E CB C 51 29.300 29.594 -0.294 3446 8 . 1 1 51 51 E H H 51 8.890 8.984 -0.094 3447 8 . 1 1 52 52 Q N N 52 115.200 117.259 -2.059 3448 8 . 1 1 52 52 Q HA H 52 4.100 4.080 0.020 3449 8 . 1 1 52 52 Q C C 52 177.300 177.100 0.200 3450 8 . 1 1 52 52 Q CA C 52 58.600 58.132 0.468 3451 8 . 1 1 52 52 Q CB C 52 27.700 28.059 -0.359 3452 8 . 1 1 52 52 Q H H 52 8.910 8.420 0.490 3453 8 . 1 1 53 53 V N N 53 114.900 120.577 -5.677 3454 8 . 1 1 53 53 V HA H 53 4.120 3.761 0.359 3455 8 . 1 1 53 53 V C C 53 176.100 177.561 -1.461 3456 8 . 1 1 53 53 V CA C 53 62.100 66.507 -4.407 3457 8 . 1 1 53 53 V CB C 53 31.900 31.248 0.652 3458 8 . 1 1 53 53 V H H 53 7.080 7.465 -0.385 3459 8 . 1 1 54 54 R N N 54 121.500 120.925 0.575 3460 8 . 1 1 54 54 R HA H 54 3.620 3.893 -0.273 3461 8 . 1 1 54 54 R C C 54 177.100 178.547 -1.447 3462 8 . 1 1 54 54 R CA C 54 60.400 59.340 1.060 3463 8 . 1 1 54 54 R CB C 54 29.700 29.887 -0.187 3464 8 . 1 1 54 54 R H H 54 7.510 8.005 -0.495 3465 8 . 1 1 55 55 K N N 55 116.800 118.547 -1.747 3466 8 . 1 1 55 55 K HA H 55 3.890 4.047 -0.157 3467 8 . 1 1 55 55 K C C 55 176.000 179.740 -3.740 3468 8 . 1 1 55 55 K CA C 55 59.600 59.720 -0.120 3469 8 . 1 1 55 55 K CB C 55 31.800 32.386 -0.586 3470 8 . 1 1 55 55 K H H 55 8.170 7.773 0.397 3471 8 . 1 1 56 56 E N N 56 120.200 119.686 0.514 3472 8 . 1 1 56 56 E HA H 56 4.050 4.022 0.028 3473 8 . 1 1 56 56 E CA C 56 59.100 59.077 0.023 3474 8 . 1 1 56 56 E CB C 56 29.200 29.515 -0.315 3475 8 . 1 1 56 56 E H H 56 7.600 8.117 -0.517 3476 8 . 1 1 57 57 L N N 57 120.200 120.981 -0.781 3477 8 . 1 1 57 57 L HA H 57 3.970 4.002 -0.032 3478 8 . 1 1 57 57 L C C 57 178.300 178.682 -0.382 3479 8 . 1 1 57 57 L CA C 57 57.700 57.889 -0.189 3480 8 . 1 1 57 57 L CB C 57 42.000 41.666 0.334 3481 8 . 1 1 57 57 L H H 57 7.980 8.225 -0.245 3482 8 . 1 1 58 58 A N N 58 120.600 121.510 -0.910 3483 8 . 1 1 58 58 A HA H 58 3.400 3.943 -0.543 3484 8 . 1 1 58 58 A C C 58 178.600 179.072 -0.472 3485 8 . 1 1 58 58 A CA C 58 55.200 55.439 -0.239 3486 8 . 1 1 58 58 A CB C 58 17.600 18.223 -0.623 3487 8 . 1 1 58 58 A H H 58 7.820 8.083 -0.263 3488 8 . 1 1 59 59 K N N 59 116.600 118.502 -1.902 3489 8 . 1 1 59 59 K HA H 59 3.990 3.949 0.041 3490 8 . 1 1 59 59 K C C 59 179.900 177.696 2.204 3491 8 . 1 1 59 59 K CA C 59 59.400 59.444 -0.044 3492 8 . 1 1 59 59 K CB C 59 32.000 32.115 -0.115 3493 8 . 1 1 59 59 K H H 59 7.630 7.719 -0.089 3494 8 . 1 1 60 60 E N N 60 120.700 118.726 1.974 3495 8 . 1 1 60 60 E HA H 60 4.390 4.160 0.230 3496 8 . 1 1 60 60 E C C 60 178.100 178.325 -0.225 3497 8 . 1 1 60 60 E CA C 60 58.100 59.410 -1.310 3498 8 . 1 1 60 60 E CB C 60 28.800 29.699 -0.899 3499 8 . 1 1 60 60 E H H 60 7.950 8.116 -0.166 3500 8 . 1 1 61 61 A N N 61 122.400 122.376 0.024 3501 8 . 1 1 61 61 A HA H 61 4.160 4.449 -0.289 3502 8 . 1 1 61 61 A C C 61 179.100 180.172 -1.072 3503 8 . 1 1 61 61 A CA C 61 56.000 55.072 0.928 3504 8 . 1 1 61 61 A CB C 61 17.300 18.737 -1.437 3505 8 . 1 1 61 61 A H H 61 8.300 8.510 -0.210 3506 8 . 1 1 62 62 E N N 62 115.600 118.238 -2.638 3507 8 . 1 1 62 62 E HA H 62 4.040 4.055 -0.015 3508 8 . 1 1 62 62 E C C 62 179.200 179.268 -0.068 3509 8 . 1 1 62 62 E CA C 62 59.200 59.675 -0.475 3510 8 . 1 1 62 62 E CB C 62 29.300 29.263 0.037 3511 8 . 1 1 62 62 E H H 62 8.100 8.194 -0.094 3512 8 . 1 1 63 63 R N N 63 122.800 120.436 2.364 3513 8 . 1 1 63 63 R HA H 63 4.040 4.216 -0.176 3514 8 . 1 1 63 63 R C C 63 179.100 179.045 0.055 3515 8 . 1 1 63 63 R CA C 63 59.600 58.621 0.979 3516 8 . 1 1 63 63 R CB C 63 29.800 29.929 -0.129 3517 8 . 1 1 63 63 R H H 63 8.250 7.332 0.918 3518 8 . 1 1 64 64 L N N 64 120.800 120.033 0.767 3519 8 . 1 1 64 64 L HA H 64 3.870 4.090 -0.220 3520 8 . 1 1 64 64 L C C 64 178.200 179.197 -0.997 3521 8 . 1 1 64 64 L CA C 64 57.500 57.939 -0.439 3522 8 . 1 1 64 64 L CB C 64 42.300 41.867 0.433 3523 8 . 1 1 64 64 L H H 64 8.460 8.567 -0.107 3524 8 . 1 1 65 65 A N N 65 120.200 122.122 -1.922 3525 8 . 1 1 65 65 A HA H 65 4.050 4.297 -0.247 3526 8 . 1 1 65 65 A C C 65 179.500 180.050 -0.550 3527 8 . 1 1 65 65 A CA C 65 55.200 55.698 -0.498 3528 8 . 1 1 65 65 A CB C 65 17.900 18.361 -0.461 3529 8 . 1 1 65 65 A H H 65 8.190 8.538 -0.348 3530 8 . 1 1 66 66 K N N 66 116.500 117.588 -1.088 3531 8 . 1 1 66 66 K HA H 66 4.190 4.088 0.102 3532 8 . 1 1 66 66 K C C 66 178.800 179.012 -0.212 3533 8 . 1 1 66 66 K CA C 66 58.900 59.350 -0.450 3534 8 . 1 1 66 66 K CB C 66 32.300 31.935 0.365 3535 8 . 1 1 66 66 K H H 66 7.700 8.436 -0.736 3536 8 . 1 1 67 67 E N N 67 120.200 119.417 0.783 3537 8 . 1 1 67 67 E HA H 67 3.840 3.949 -0.109 3538 8 . 1 1 67 67 E C C 67 178.000 177.682 0.318 3539 8 . 1 1 67 67 E CA C 67 59.100 59.049 0.051 3540 8 . 1 1 67 67 E CB C 67 29.300 29.371 -0.071 3541 8 . 1 1 67 67 E H H 67 8.270 7.927 0.343 3542 8 . 1 1 68 68 F N N 68 113.400 113.996 -0.596 3543 8 . 1 1 68 68 F HA H 68 4.760 4.625 0.135 3544 8 . 1 1 68 68 F C C 68 174.400 175.122 -0.722 3545 8 . 1 1 68 68 F CA C 68 56.300 57.323 -1.023 3546 8 . 1 1 68 68 F CB C 68 39.400 38.880 0.520 3547 8 . 1 1 68 68 F H H 68 7.800 7.446 0.354 3548 8 . 1 1 69 69 N N N 69 118.200 117.301 0.899 3549 8 . 1 1 69 69 N HA H 69 4.510 4.354 0.156 3550 8 . 1 1 69 69 N CA C 69 54.200 54.476 -0.276 3551 8 . 1 1 69 69 N CB C 69 37.000 37.889 -0.889 3552 8 . 1 1 69 69 N H H 69 7.950 8.005 -0.055 3553 8 . 1 1 70 70 I N N 70 113.900 115.360 -1.460 3554 8 . 1 1 70 70 I HA H 70 4.950 4.464 0.486 3555 8 . 1 1 70 70 I CA C 70 59.800 59.424 0.376 3556 8 . 1 1 70 70 I CB C 70 40.000 39.636 0.364 3557 8 . 1 1 70 70 I H H 70 8.480 7.891 0.589 3558 8 . 1 1 71 71 T N N 71 113.600 118.421 -4.821 3559 8 . 1 1 71 71 T HA H 71 4.820 4.888 -0.068 3560 8 . 1 1 71 71 T C C 71 173.500 173.799 -0.299 3561 8 . 1 1 71 71 T CA C 71 61.500 61.881 -0.381 3562 8 . 1 1 71 71 T CB C 71 71.200 70.967 0.233 3563 8 . 1 1 71 71 T H H 71 8.520 8.456 0.064 3564 8 . 1 1 72 72 V N N 72 122.600 122.233 0.367 3565 8 . 1 1 72 72 V HA H 72 5.330 4.967 0.363 3566 8 . 1 1 72 72 V C C 72 173.200 173.642 -0.442 3567 8 . 1 1 72 72 V CA C 72 59.200 60.189 -0.989 3568 8 . 1 1 72 72 V CB C 72 35.800 34.886 0.914 3569 8 . 1 1 72 72 V H H 72 8.720 8.461 0.259 3570 8 . 1 1 73 73 T N N 73 119.300 118.775 0.525 3571 8 . 1 1 73 73 T HA H 73 4.410 5.014 -0.604 3572 8 . 1 1 73 73 T CA C 73 60.100 58.812 1.288 3573 8 . 1 1 73 73 T CB C 73 71.800 72.219 -0.419 3574 8 . 1 1 73 73 T H H 73 8.430 8.269 0.161 3575 8 . 1 1 74 74 Y N N 74 118.100 119.050 -0.950 3576 8 . 1 1 74 74 Y HA H 74 5.530 5.488 0.042 3577 8 . 1 1 74 74 Y CA C 74 55.900 56.440 -0.540 3578 8 . 1 1 74 74 Y CB C 74 41.600 42.840 -1.240 3579 8 . 1 1 74 74 Y H H 74 8.120 8.448 -0.328 3580 8 . 1 1 75 75 T N N 75 115.000 115.031 -0.031 3581 8 . 1 1 75 75 T HA H 75 4.590 5.108 -0.518 3582 8 . 1 1 75 75 T CA C 75 60.700 61.520 -0.820 3583 8 . 1 1 75 75 T CB C 75 71.700 71.556 0.144 3584 8 . 1 1 75 75 T H H 75 8.810 8.929 -0.119 3585 8 . 1 1 76 76 I N N 76 124.400 126.270 -1.870 3586 8 . 1 1 76 76 I HA H 76 4.800 4.659 0.141 3587 8 . 1 1 76 76 I C C 76 175.300 174.820 0.480 3588 8 . 1 1 76 76 I CA C 76 59.900 60.276 -0.376 3589 8 . 1 1 76 76 I CB C 76 39.500 42.146 -2.646 3590 8 . 1 1 76 76 I H H 76 8.650 8.863 -0.213 3591 8 . 1 1 77 77 R N N 77 125.900 127.673 -1.773 3592 8 . 1 1 77 77 R HA H 77 4.570 4.608 -0.038 3593 8 . 1 1 77 77 R CA C 77 55.100 55.851 -0.751 3594 8 . 1 1 77 77 R CB C 77 32.500 30.114 2.386 3595 8 . 1 1 77 77 R H H 77 8.680 8.689 -0.009 3596 8 . 1 1 78 78 L N N 78 124.400 127.379 -2.979 3597 8 . 1 1 78 78 L HA H 78 4.320 5.122 -0.802 3598 8 . 1 1 78 78 L C C 78 177.000 174.679 2.321 3599 8 . 1 1 78 78 L CA C 78 55.200 53.567 1.633 3600 8 . 1 1 78 78 L CB C 78 42.200 45.149 -2.949 3601 8 . 1 1 78 78 L H H 78 8.500 9.055 -0.555 3602 8 . 1 1 79 79 E N N 79 121.300 128.266 -6.966 3603 8 . 1 1 79 79 E HA H 79 4.150 4.870 -0.720 3604 8 . 1 1 79 79 E C C 79 173.700 176.050 -2.350 3605 8 . 1 1 79 79 E CA C 79 55.400 55.113 0.287 3606 8 . 1 1 79 79 E CB C 79 30.100 31.210 -1.110 3607 8 . 1 1 79 79 E H H 79 8.310 8.993 -0.683 3608 8 . 1 1 80 80 H N N 80 125.300 121.371 3.929 3609 8 . 1 1 80 80 H HA H 80 4.580 5.584 -1.004 3610 8 . 1 1 80 80 H CA C 80 57.100 53.719 3.381 3611 8 . 1 1 80 80 H CB C 80 30.300 33.144 -2.844 3612 8 . 1 1 80 80 H H H 80 8.090 8.744 -0.654 3613 9 . 1 1 2 2 E N N 2 121.100 125.450 -4.350 3614 9 . 1 1 2 2 E HA H 2 5.260 5.137 0.123 3615 9 . 1 1 2 2 E C C 2 174.300 173.996 0.304 3616 9 . 1 1 2 2 E CA C 2 54.300 55.105 -0.805 3617 9 . 1 1 2 2 E CB C 2 32.400 33.334 -0.934 3618 9 . 1 1 2 2 E H H 2 8.720 8.863 -0.143 3619 9 . 1 1 3 3 M N N 3 122.600 126.593 -3.993 3620 9 . 1 1 3 3 M HA H 3 5.120 5.173 -0.053 3621 9 . 1 1 3 3 M C C 3 172.600 174.030 -1.430 3622 9 . 1 1 3 3 M CA C 3 54.600 54.067 0.533 3623 9 . 1 1 3 3 M CB C 3 37.000 35.537 1.463 3624 9 . 1 1 3 3 M H H 3 8.990 8.946 0.044 3625 9 . 1 1 4 4 D N N 4 126.300 126.258 0.042 3626 9 . 1 1 4 4 D HA H 4 5.650 5.161 0.489 3627 9 . 1 1 4 4 D C C 4 175.000 175.364 -0.364 3628 9 . 1 1 4 4 D CA C 4 52.600 53.584 -0.984 3629 9 . 1 1 4 4 D CB C 4 41.800 41.996 -0.196 3630 9 . 1 1 4 4 D H H 4 8.810 8.709 0.101 3631 9 . 1 1 5 5 I N N 5 124.600 124.537 0.063 3632 9 . 1 1 5 5 I HA H 5 4.470 5.090 -0.620 3633 9 . 1 1 5 5 I C C 5 173.600 175.184 -1.584 3634 9 . 1 1 5 5 I CA C 5 60.500 59.429 1.071 3635 9 . 1 1 5 5 I CB C 5 41.100 40.538 0.562 3636 9 . 1 1 5 5 I H H 5 9.520 9.066 0.454 3637 9 . 1 1 6 6 R N N 6 127.500 124.905 2.595 3638 9 . 1 1 6 6 R HA H 6 5.410 5.407 0.003 3639 9 . 1 1 6 6 R C C 6 175.300 175.047 0.253 3640 9 . 1 1 6 6 R CA C 6 54.400 54.616 -0.216 3641 9 . 1 1 6 6 R CB C 6 32.500 33.179 -0.679 3642 9 . 1 1 6 6 R H H 6 8.970 8.910 0.060 3643 9 . 1 1 7 7 F N N 7 125.400 122.790 2.610 3644 9 . 1 1 7 7 F HA H 7 5.720 5.113 0.607 3645 9 . 1 1 7 7 F C C 7 174.800 174.874 -0.074 3646 9 . 1 1 7 7 F CA C 7 56.000 57.064 -1.064 3647 9 . 1 1 7 7 F CB C 7 42.300 41.933 0.367 3648 9 . 1 1 7 7 F H H 7 9.530 9.182 0.348 3649 9 . 1 1 8 8 R N N 8 121.100 122.230 -1.130 3650 9 . 1 1 8 8 R HA H 8 5.700 5.643 0.057 3651 9 . 1 1 8 8 R C C 8 175.400 175.201 0.199 3652 9 . 1 1 8 8 R CA C 8 54.500 55.159 -0.659 3653 9 . 1 1 8 8 R CB C 8 33.800 34.153 -0.353 3654 9 . 1 1 8 8 R H H 8 8.770 9.388 -0.618 3655 9 . 1 1 9 9 G N N 9 111.500 112.302 -0.802 3656 9 . 1 1 9 9 G C C 9 171.200 170.993 0.207 3657 9 . 1 1 9 9 G CA C 9 45.200 46.005 -0.805 3658 9 . 1 1 9 9 G H H 9 8.630 8.175 0.455 3659 9 . 1 1 10 10 D N N 10 117.300 120.475 -3.175 3660 9 . 1 1 10 10 D HA H 10 4.710 5.409 -0.699 3661 9 . 1 1 10 10 D C C 10 175.300 174.387 0.913 3662 9 . 1 1 10 10 D CA C 10 53.400 53.023 0.377 3663 9 . 1 1 10 10 D CB C 10 41.400 44.517 -3.117 3664 9 . 1 1 10 10 D H H 10 8.230 8.712 -0.482 3665 9 . 1 1 11 11 D N N 11 119.000 123.943 -4.943 3666 9 . 1 1 11 11 D HA H 11 4.690 4.764 -0.074 3667 9 . 1 1 11 11 D C C 11 175.500 176.072 -0.572 3668 9 . 1 1 11 11 D CA C 11 52.600 54.607 -2.007 3669 9 . 1 1 11 11 D CB C 11 41.500 40.257 1.243 3670 9 . 1 1 11 11 D H H 11 7.400 8.995 -1.595 3671 9 . 1 1 12 12 L N N 12 125.800 126.329 -0.529 3672 9 . 1 1 12 12 L HA H 12 3.850 4.128 -0.278 3673 9 . 1 1 12 12 L C C 12 179.100 178.758 0.342 3674 9 . 1 1 12 12 L CA C 12 57.800 58.358 -0.558 3675 9 . 1 1 12 12 L CB C 12 41.700 41.844 -0.144 3676 9 . 1 1 12 12 L H H 12 8.520 8.705 -0.185 3677 9 . 1 1 13 13 E N N 13 119.800 118.255 1.545 3678 9 . 1 1 13 13 E HA H 13 3.980 3.930 0.050 3679 9 . 1 1 13 13 E C C 13 178.600 178.779 -0.179 3680 9 . 1 1 13 13 E CA C 13 59.300 59.475 -0.175 3681 9 . 1 1 13 13 E CB C 13 29.100 29.283 -0.183 3682 9 . 1 1 13 13 E H H 13 8.140 8.319 -0.179 3683 9 . 1 1 14 14 A N N 14 122.200 122.570 -0.370 3684 9 . 1 1 14 14 A HA H 14 3.380 2.406 0.974 3685 9 . 1 1 14 14 A C C 14 179.300 179.534 -0.234 3686 9 . 1 1 14 14 A CA C 14 54.400 54.291 0.109 3687 9 . 1 1 14 14 A CB C 14 18.700 18.240 0.460 3688 9 . 1 1 14 14 A H H 14 7.460 7.691 -0.231 3689 9 . 1 1 15 15 F N N 15 115.400 119.283 -3.883 3690 9 . 1 1 15 15 F HA H 15 3.850 3.979 -0.129 3691 9 . 1 1 15 15 F C C 15 177.000 177.039 -0.039 3692 9 . 1 1 15 15 F CA C 15 57.700 60.932 -3.232 3693 9 . 1 1 15 15 F CB C 15 37.500 39.132 -1.632 3694 9 . 1 1 15 15 F H H 15 7.380 7.532 -0.152 3695 9 . 1 1 16 16 E N N 16 118.800 117.897 0.903 3696 9 . 1 1 16 16 E HA H 16 3.660 3.449 0.211 3697 9 . 1 1 16 16 E C C 16 178.700 178.711 -0.011 3698 9 . 1 1 16 16 E CA C 16 59.800 58.929 0.871 3699 9 . 1 1 16 16 E CB C 16 29.100 29.105 -0.005 3700 9 . 1 1 16 16 E H H 16 7.990 8.071 -0.081 3701 9 . 1 1 17 17 K N N 17 118.200 119.518 -1.318 3702 9 . 1 1 17 17 K HA H 17 3.780 3.912 -0.132 3703 9 . 1 1 17 17 K C C 17 179.000 178.940 0.060 3704 9 . 1 1 17 17 K CA C 17 59.600 59.145 0.455 3705 9 . 1 1 17 17 K CB C 17 32.400 32.167 0.233 3706 9 . 1 1 17 17 K H H 17 7.550 8.151 -0.601 3707 9 . 1 1 18 18 A N N 18 122.400 121.994 0.406 3708 9 . 1 1 18 18 A HA H 18 3.890 3.998 -0.108 3709 9 . 1 1 18 18 A C C 18 178.900 179.763 -0.863 3710 9 . 1 1 18 18 A CA C 18 54.800 54.938 -0.138 3711 9 . 1 1 18 18 A CB C 18 17.100 17.728 -0.628 3712 9 . 1 1 18 18 A H H 18 8.060 7.414 0.646 3713 9 . 1 1 19 19 L N N 19 118.700 119.113 -0.413 3714 9 . 1 1 19 19 L HA H 19 3.690 3.829 -0.139 3715 9 . 1 1 19 19 L C C 19 177.700 178.093 -0.393 3716 9 . 1 1 19 19 L CA C 19 57.900 57.404 0.496 3717 9 . 1 1 19 19 L CB C 19 41.700 41.208 0.492 3718 9 . 1 1 19 19 L H H 19 8.280 7.556 0.724 3719 9 . 1 1 20 20 K N N 20 116.600 118.583 -1.983 3720 9 . 1 1 20 20 K HA H 20 3.780 3.727 0.053 3721 9 . 1 1 20 20 K C C 20 179.700 178.710 0.990 3722 9 . 1 1 20 20 K CA C 20 60.000 59.819 0.181 3723 9 . 1 1 20 20 K CB C 20 32.400 32.156 0.244 3724 9 . 1 1 20 20 K H H 20 7.760 7.971 -0.211 3725 9 . 1 1 21 21 E N N 21 118.700 119.027 -0.327 3726 9 . 1 1 21 21 E HA H 21 4.300 3.965 0.335 3727 9 . 1 1 21 21 E C C 21 178.500 179.674 -1.174 3728 9 . 1 1 21 21 E CA C 21 58.400 59.523 -1.123 3729 9 . 1 1 21 21 E CB C 21 29.100 29.246 -0.146 3730 9 . 1 1 21 21 E H H 21 7.750 8.327 -0.577 3731 9 . 1 1 22 22 M N N 22 119.100 118.668 0.432 3732 9 . 1 1 22 22 M HA H 22 4.390 4.197 0.193 3733 9 . 1 1 22 22 M C C 22 178.800 178.865 -0.065 3734 9 . 1 1 22 22 M CA C 22 57.300 58.846 -1.546 3735 9 . 1 1 22 22 M CB C 22 31.200 32.975 -1.775 3736 9 . 1 1 22 22 M H H 22 8.300 7.946 0.354 3737 9 . 1 1 23 23 I N N 23 120.200 119.409 0.791 3738 9 . 1 1 23 23 I HA H 23 3.550 3.606 -0.056 3739 9 . 1 1 23 23 I C C 23 177.600 177.921 -0.321 3740 9 . 1 1 23 23 I CA C 23 66.100 64.874 1.226 3741 9 . 1 1 23 23 I CB C 23 37.700 37.305 0.395 3742 9 . 1 1 23 23 I H H 23 8.460 8.174 0.286 3743 9 . 1 1 24 24 R N N 24 120.200 120.650 -0.450 3744 9 . 1 1 24 24 R HA H 24 3.890 3.778 0.112 3745 9 . 1 1 24 24 R C C 24 179.400 178.720 0.680 3746 9 . 1 1 24 24 R CA C 24 59.900 59.830 0.070 3747 9 . 1 1 24 24 R CB C 24 30.200 29.702 0.498 3748 9 . 1 1 24 24 R H H 24 7.720 8.303 -0.583 3749 9 . 1 1 25 25 Q N N 25 117.100 118.058 -0.958 3750 9 . 1 1 25 25 Q HA H 25 3.930 3.810 0.120 3751 9 . 1 1 25 25 Q C C 25 177.600 178.342 -0.742 3752 9 . 1 1 25 25 Q CA C 25 58.000 58.453 -0.453 3753 9 . 1 1 25 25 Q CB C 25 27.800 28.368 -0.568 3754 9 . 1 1 25 25 Q H H 25 8.190 7.954 0.236 3755 9 . 1 1 26 26 A N N 26 120.300 122.099 -1.799 3756 9 . 1 1 26 26 A HA H 26 3.690 4.280 -0.590 3757 9 . 1 1 26 26 A C C 26 179.400 179.892 -0.492 3758 9 . 1 1 26 26 A CA C 26 54.200 55.051 -0.851 3759 9 . 1 1 26 26 A CB C 26 18.300 18.278 0.022 3760 9 . 1 1 26 26 A H H 26 8.240 8.434 -0.194 3761 9 . 1 1 27 27 R N N 27 117.500 117.526 -0.026 3762 9 . 1 1 27 27 R HA H 27 4.070 4.053 0.017 3763 9 . 1 1 27 27 R C C 27 178.900 178.006 0.894 3764 9 . 1 1 27 27 R CA C 27 58.500 59.275 -0.775 3765 9 . 1 1 27 27 R CB C 27 29.700 29.714 -0.014 3766 9 . 1 1 27 27 R H H 27 8.080 7.800 0.280 3767 9 . 1 1 28 28 K N N 28 119.100 116.588 2.512 3768 9 . 1 1 28 28 K HA H 28 4.000 4.173 -0.173 3769 9 . 1 1 28 28 K C C 28 176.900 176.588 0.312 3770 9 . 1 1 28 28 K CA C 28 58.600 57.232 1.368 3771 9 . 1 1 28 28 K CB C 28 32.100 32.826 -0.726 3772 9 . 1 1 28 28 K H H 28 7.520 7.346 0.174 3773 9 . 1 1 29 29 F N N 29 114.500 118.490 -3.990 3774 9 . 1 1 29 29 F HA H 29 4.930 4.687 0.243 3775 9 . 1 1 29 29 F C C 29 173.600 175.085 -1.485 3776 9 . 1 1 29 29 F CA C 29 55.800 57.592 -1.792 3777 9 . 1 1 29 29 F CB C 29 39.000 40.353 -1.353 3778 9 . 1 1 29 29 F H H 29 7.010 7.341 -0.331 3779 9 . 1 1 30 30 A N N 30 121.600 127.156 -5.556 3780 9 . 1 1 30 30 A HA H 30 4.130 4.375 -0.245 3781 9 . 1 1 30 30 A C C 30 176.700 176.793 -0.093 3782 9 . 1 1 30 30 A CA C 30 52.900 51.722 1.178 3783 9 . 1 1 30 30 A CB C 30 17.000 17.596 -0.596 3784 9 . 1 1 30 30 A H H 30 7.830 8.770 -0.940 3785 9 . 1 1 31 31 G N N 31 105.400 107.902 -2.502 3786 9 . 1 1 31 31 G C C 31 173.100 171.921 1.179 3787 9 . 1 1 31 31 G CA C 31 45.100 45.857 -0.757 3788 9 . 1 1 31 31 G H H 31 7.950 8.202 -0.252 3789 9 . 1 1 32 32 T N N 32 115.700 115.390 0.310 3790 9 . 1 1 32 32 T HA H 32 4.580 5.128 -0.548 3791 9 . 1 1 32 32 T C C 32 173.100 173.484 -0.384 3792 9 . 1 1 32 32 T CA C 32 61.900 61.424 0.476 3793 9 . 1 1 32 32 T CB C 32 70.500 72.409 -1.909 3794 9 . 1 1 32 32 T H H 32 8.220 8.547 -0.327 3795 9 . 1 1 33 33 V N N 33 125.300 126.699 -1.399 3796 9 . 1 1 33 33 V HA H 33 5.150 5.272 -0.122 3797 9 . 1 1 33 33 V C C 33 175.300 175.545 -0.245 3798 9 . 1 1 33 33 V CA C 33 60.800 60.520 0.280 3799 9 . 1 1 33 33 V CB C 33 34.300 35.012 -0.712 3800 9 . 1 1 33 33 V H H 33 8.610 8.915 -0.305 3801 9 . 1 1 34 34 T N N 34 120.200 117.446 2.754 3802 9 . 1 1 34 34 T HA H 34 4.670 5.430 -0.760 3803 9 . 1 1 34 34 T CA C 34 60.200 59.233 0.967 3804 9 . 1 1 34 34 T CB C 34 71.600 72.025 -0.425 3805 9 . 1 1 34 34 T H H 34 8.890 9.225 -0.335 3806 9 . 1 1 35 35 Y N N 35 118.100 118.271 -0.171 3807 9 . 1 1 35 35 Y HA H 35 5.720 6.141 -0.421 3808 9 . 1 1 35 35 Y C C 35 174.400 172.905 1.495 3809 9 . 1 1 35 35 Y CA C 35 56.200 56.320 -0.120 3810 9 . 1 1 35 35 Y CB C 35 41.800 41.410 0.390 3811 9 . 1 1 35 35 Y H H 35 8.360 8.821 -0.461 3812 9 . 1 1 36 36 T N N 36 115.200 116.045 -0.845 3813 9 . 1 1 36 36 T HA H 36 4.400 5.075 -0.675 3814 9 . 1 1 36 36 T CA C 36 60.200 59.993 0.207 3815 9 . 1 1 36 36 T CB C 36 71.800 71.776 0.024 3816 9 . 1 1 36 36 T H H 36 9.020 8.851 0.169 3817 9 . 1 1 37 37 L N N 37 129.300 128.099 1.201 3818 9 . 1 1 37 37 L HA H 37 5.020 4.998 0.022 3819 9 . 1 1 37 37 L C C 37 174.900 175.615 -0.715 3820 9 . 1 1 37 37 L CA C 37 54.400 53.649 0.751 3821 9 . 1 1 37 37 L CB C 37 43.800 43.774 0.026 3822 9 . 1 1 37 37 L H H 37 8.850 8.748 0.102 3823 9 . 1 1 38 38 D N N 38 127.200 124.162 3.038 3824 9 . 1 1 38 38 D HA H 38 4.850 4.831 0.019 3825 9 . 1 1 38 38 D CA C 38 53.000 52.590 0.410 3826 9 . 1 1 38 38 D CB C 38 42.300 41.250 1.050 3827 9 . 1 1 38 38 D H H 38 8.740 8.844 -0.104 3828 9 . 1 1 39 39 G N N 39 114.000 115.485 -1.485 3829 9 . 1 1 39 39 G C C 39 174.000 174.800 -0.800 3830 9 . 1 1 39 39 G CA C 39 47.400 47.268 0.132 3831 9 . 1 1 39 39 G H H 39 8.700 8.917 -0.217 3832 9 . 1 1 40 40 N N N 40 124.400 124.403 -0.003 3833 9 . 1 1 40 40 N HA H 40 5.070 4.789 0.281 3834 9 . 1 1 40 40 N C C 40 173.100 174.485 -1.385 3835 9 . 1 1 40 40 N CA C 40 53.200 53.075 0.125 3836 9 . 1 1 40 40 N CB C 40 39.300 39.179 0.121 3837 9 . 1 1 40 40 N H H 40 8.740 8.400 0.340 3838 9 . 1 1 41 41 D N N 41 118.500 118.786 -0.286 3839 9 . 1 1 41 41 D HA H 41 5.410 5.078 0.332 3840 9 . 1 1 41 41 D C C 41 173.600 175.752 -2.152 3841 9 . 1 1 41 41 D CA C 41 53.700 53.292 0.408 3842 9 . 1 1 41 41 D CB C 41 43.800 42.619 1.181 3843 9 . 1 1 41 41 D H H 41 7.980 8.101 -0.121 3844 9 . 1 1 42 42 L N N 42 125.100 123.925 1.175 3845 9 . 1 1 42 42 L HA H 42 4.960 4.916 0.044 3846 9 . 1 1 42 42 L C C 42 173.600 174.959 -1.359 3847 9 . 1 1 42 42 L CA C 42 53.400 54.280 -0.880 3848 9 . 1 1 42 42 L CB C 42 43.700 44.885 -1.185 3849 9 . 1 1 42 42 L H H 42 8.520 9.025 -0.505 3850 9 . 1 1 43 43 E N N 43 127.800 126.817 0.983 3851 9 . 1 1 43 43 E HA H 43 5.280 4.806 0.474 3852 9 . 1 1 43 43 E C C 43 174.900 175.624 -0.724 3853 9 . 1 1 43 43 E CA C 43 54.500 56.675 -2.175 3854 9 . 1 1 43 43 E CB C 43 32.000 30.130 1.870 3855 9 . 1 1 43 43 E H H 43 8.990 8.921 0.069 3856 9 . 1 1 44 44 I N N 44 126.300 126.533 -0.233 3857 9 . 1 1 44 44 I HA H 44 4.760 5.102 -0.342 3858 9 . 1 1 44 44 I C C 44 173.800 174.312 -0.512 3859 9 . 1 1 44 44 I CA C 44 60.000 60.641 -0.641 3860 9 . 1 1 44 44 I CB C 44 41.200 40.077 1.123 3861 9 . 1 1 44 44 I H H 44 9.590 9.184 0.406 3862 9 . 1 1 45 45 R N N 45 127.800 129.504 -1.704 3863 9 . 1 1 45 45 R HA H 45 5.250 5.158 0.092 3864 9 . 1 1 45 45 R C C 45 175.300 174.764 0.536 3865 9 . 1 1 45 45 R CA C 45 55.000 54.577 0.423 3866 9 . 1 1 45 45 R CB C 45 31.700 33.477 -1.777 3867 9 . 1 1 45 45 R H H 45 9.130 9.283 -0.153 3868 9 . 1 1 46 46 I N N 46 125.800 127.365 -1.565 3869 9 . 1 1 46 46 I HA H 46 5.150 4.706 0.444 3870 9 . 1 1 46 46 I C C 46 175.600 174.484 1.116 3871 9 . 1 1 46 46 I CA C 46 60.100 59.981 0.119 3872 9 . 1 1 46 46 I CB C 46 39.900 39.387 0.513 3873 9 . 1 1 46 46 I H H 46 9.180 9.282 -0.102 3874 9 . 1 1 47 47 T N N 47 118.800 123.334 -4.534 3875 9 . 1 1 47 47 T HA H 47 5.010 4.787 0.223 3876 9 . 1 1 47 47 T C C 47 174.300 175.310 -1.010 3877 9 . 1 1 47 47 T CA C 47 60.100 61.596 -1.496 3878 9 . 1 1 47 47 T CB C 47 70.900 68.683 2.217 3879 9 . 1 1 47 47 T H H 47 9.020 9.118 -0.098 3880 9 . 1 1 48 48 G N N 48 109.000 115.259 -6.259 3881 9 . 1 1 48 48 G C C 48 174.700 173.791 0.909 3882 9 . 1 1 48 48 G CA C 48 46.200 46.405 -0.205 3883 9 . 1 1 48 48 G H H 48 8.350 8.627 -0.277 3884 9 . 1 1 49 49 V N N 49 114.200 113.643 0.557 3885 9 . 1 1 49 49 V HA H 49 4.260 4.530 -0.270 3886 9 . 1 1 49 49 V CA C 49 58.200 57.805 0.395 3887 9 . 1 1 49 49 V CB C 49 32.500 33.614 -1.114 3888 9 . 1 1 49 49 V H H 49 7.760 7.256 0.504 3889 9 . 1 1 50 50 P HA H 50 4.580 4.643 -0.063 3890 9 . 1 1 50 50 P C C 50 177.200 177.832 -0.632 3891 9 . 1 1 50 50 P CA C 50 61.800 62.625 -0.825 3892 9 . 1 1 50 50 P CB C 50 32.500 32.674 -0.174 3893 9 . 1 1 51 51 E N N 51 123.400 124.119 -0.719 3894 9 . 1 1 51 51 E HA H 51 4.000 3.908 0.092 3895 9 . 1 1 51 51 E C C 51 178.500 178.341 0.159 3896 9 . 1 1 51 51 E CA C 51 59.500 59.710 -0.210 3897 9 . 1 1 51 51 E CB C 51 29.300 29.440 -0.140 3898 9 . 1 1 51 51 E H H 51 8.890 9.019 -0.129 3899 9 . 1 1 52 52 Q N N 52 115.200 116.944 -1.744 3900 9 . 1 1 52 52 Q HA H 52 4.100 4.101 -0.001 3901 9 . 1 1 52 52 Q C C 52 177.300 177.016 0.284 3902 9 . 1 1 52 52 Q CA C 52 58.600 58.238 0.362 3903 9 . 1 1 52 52 Q CB C 52 27.700 27.909 -0.209 3904 9 . 1 1 52 52 Q H H 52 8.910 8.543 0.367 3905 9 . 1 1 53 53 V N N 53 114.900 120.007 -5.107 3906 9 . 1 1 53 53 V HA H 53 4.120 4.110 0.010 3907 9 . 1 1 53 53 V C C 53 176.100 177.467 -1.367 3908 9 . 1 1 53 53 V CA C 53 62.100 63.692 -1.592 3909 9 . 1 1 53 53 V CB C 53 31.900 32.142 -0.242 3910 9 . 1 1 53 53 V H H 53 7.080 7.435 -0.355 3911 9 . 1 1 54 54 R N N 54 121.500 123.056 -1.556 3912 9 . 1 1 54 54 R HA H 54 3.620 3.966 -0.346 3913 9 . 1 1 54 54 R C C 54 177.100 178.322 -1.222 3914 9 . 1 1 54 54 R CA C 54 60.400 59.752 0.648 3915 9 . 1 1 54 54 R CB C 54 29.700 29.865 -0.165 3916 9 . 1 1 54 54 R H H 54 7.510 8.266 -0.756 3917 9 . 1 1 55 55 K N N 55 116.800 117.792 -0.992 3918 9 . 1 1 55 55 K HA H 55 3.890 4.035 -0.145 3919 9 . 1 1 55 55 K C C 55 176.000 178.978 -2.978 3920 9 . 1 1 55 55 K CA C 55 59.600 59.335 0.265 3921 9 . 1 1 55 55 K CB C 55 31.800 32.237 -0.437 3922 9 . 1 1 55 55 K H H 55 8.170 8.142 0.028 3923 9 . 1 1 56 56 E N N 56 120.200 119.617 0.583 3924 9 . 1 1 56 56 E HA H 56 4.050 4.092 -0.042 3925 9 . 1 1 56 56 E CA C 56 59.100 58.949 0.151 3926 9 . 1 1 56 56 E CB C 56 29.200 29.506 -0.306 3927 9 . 1 1 56 56 E H H 56 7.600 8.095 -0.495 3928 9 . 1 1 57 57 L N N 57 120.200 120.233 -0.033 3929 9 . 1 1 57 57 L HA H 57 3.970 4.056 -0.086 3930 9 . 1 1 57 57 L C C 57 178.300 178.899 -0.599 3931 9 . 1 1 57 57 L CA C 57 57.700 57.960 -0.260 3932 9 . 1 1 57 57 L CB C 57 42.000 41.628 0.372 3933 9 . 1 1 57 57 L H H 57 7.980 8.333 -0.353 3934 9 . 1 1 58 58 A N N 58 120.600 121.329 -0.729 3935 9 . 1 1 58 58 A HA H 58 3.400 3.674 -0.274 3936 9 . 1 1 58 58 A C C 58 178.600 178.850 -0.250 3937 9 . 1 1 58 58 A CA C 58 55.200 55.171 0.029 3938 9 . 1 1 58 58 A CB C 58 17.600 18.274 -0.674 3939 9 . 1 1 58 58 A H H 58 7.820 8.113 -0.293 3940 9 . 1 1 59 59 K N N 59 116.600 118.130 -1.530 3941 9 . 1 1 59 59 K HA H 59 3.990 3.813 0.177 3942 9 . 1 1 59 59 K C C 59 179.900 178.959 0.941 3943 9 . 1 1 59 59 K CA C 59 59.400 59.831 -0.431 3944 9 . 1 1 59 59 K CB C 59 32.000 32.561 -0.561 3945 9 . 1 1 59 59 K H H 59 7.630 7.908 -0.278 3946 9 . 1 1 60 60 E N N 60 120.700 119.604 1.096 3947 9 . 1 1 60 60 E HA H 60 4.390 4.043 0.347 3948 9 . 1 1 60 60 E C C 60 178.100 179.215 -1.115 3949 9 . 1 1 60 60 E CA C 60 58.100 59.022 -0.922 3950 9 . 1 1 60 60 E CB C 60 28.800 29.690 -0.890 3951 9 . 1 1 60 60 E H H 60 7.950 8.490 -0.540 3952 9 . 1 1 61 61 A N N 61 122.400 122.937 -0.537 3953 9 . 1 1 61 61 A HA H 61 4.160 4.358 -0.198 3954 9 . 1 1 61 61 A C C 61 179.100 179.973 -0.873 3955 9 . 1 1 61 61 A CA C 61 56.000 55.011 0.989 3956 9 . 1 1 61 61 A CB C 61 17.300 18.161 -0.861 3957 9 . 1 1 61 61 A H H 61 8.300 8.245 0.055 3958 9 . 1 1 62 62 E N N 62 115.600 117.773 -2.173 3959 9 . 1 1 62 62 E HA H 62 4.040 3.941 0.099 3960 9 . 1 1 62 62 E C C 62 179.200 179.173 0.027 3961 9 . 1 1 62 62 E CA C 62 59.200 59.578 -0.378 3962 9 . 1 1 62 62 E CB C 62 29.300 29.554 -0.254 3963 9 . 1 1 62 62 E H H 62 8.100 8.124 -0.024 3964 9 . 1 1 63 63 R N N 63 122.800 120.512 2.288 3965 9 . 1 1 63 63 R HA H 63 4.040 4.056 -0.016 3966 9 . 1 1 63 63 R C C 63 179.100 178.885 0.215 3967 9 . 1 1 63 63 R CA C 63 59.600 58.780 0.820 3968 9 . 1 1 63 63 R CB C 63 29.800 30.038 -0.238 3969 9 . 1 1 63 63 R H H 63 8.250 7.611 0.639 3970 9 . 1 1 64 64 L N N 64 120.800 120.276 0.524 3971 9 . 1 1 64 64 L HA H 64 3.870 4.057 -0.187 3972 9 . 1 1 64 64 L C C 64 178.200 179.123 -0.923 3973 9 . 1 1 64 64 L CA C 64 57.500 57.985 -0.485 3974 9 . 1 1 64 64 L CB C 64 42.300 41.945 0.355 3975 9 . 1 1 64 64 L H H 64 8.460 8.408 0.052 3976 9 . 1 1 65 65 A N N 65 120.200 121.464 -1.264 3977 9 . 1 1 65 65 A HA H 65 4.050 4.303 -0.253 3978 9 . 1 1 65 65 A C C 65 179.500 179.893 -0.393 3979 9 . 1 1 65 65 A CA C 65 55.200 55.973 -0.773 3980 9 . 1 1 65 65 A CB C 65 17.900 18.402 -0.502 3981 9 . 1 1 65 65 A H H 65 8.190 8.595 -0.405 3982 9 . 1 1 66 66 K N N 66 116.500 117.422 -0.922 3983 9 . 1 1 66 66 K HA H 66 4.190 3.974 0.216 3984 9 . 1 1 66 66 K C C 66 178.800 179.120 -0.320 3985 9 . 1 1 66 66 K CA C 66 58.900 59.561 -0.661 3986 9 . 1 1 66 66 K CB C 66 32.300 32.277 0.023 3987 9 . 1 1 66 66 K H H 66 7.700 8.426 -0.726 3988 9 . 1 1 67 67 E N N 67 120.200 119.511 0.689 3989 9 . 1 1 67 67 E HA H 67 3.840 3.875 -0.035 3990 9 . 1 1 67 67 E C C 67 178.000 177.798 0.202 3991 9 . 1 1 67 67 E CA C 67 59.100 58.945 0.155 3992 9 . 1 1 67 67 E CB C 67 29.300 29.264 0.036 3993 9 . 1 1 67 67 E H H 67 8.270 7.934 0.336 3994 9 . 1 1 68 68 F N N 68 113.400 114.170 -0.770 3995 9 . 1 1 68 68 F HA H 68 4.760 4.497 0.263 3996 9 . 1 1 68 68 F C C 68 174.400 174.571 -0.171 3997 9 . 1 1 68 68 F CA C 68 56.300 58.151 -1.851 3998 9 . 1 1 68 68 F CB C 68 39.400 39.663 -0.263 3999 9 . 1 1 68 68 F H H 68 7.800 7.375 0.425 4000 9 . 1 1 69 69 N N N 69 118.200 113.713 4.487 4001 9 . 1 1 69 69 N HA H 69 4.510 4.382 0.128 4002 9 . 1 1 69 69 N CA C 69 54.200 54.593 -0.393 4003 9 . 1 1 69 69 N CB C 69 37.000 36.866 0.134 4004 9 . 1 1 69 69 N H H 69 7.950 7.970 -0.020 4005 9 . 1 1 70 70 I N N 70 113.900 114.010 -0.110 4006 9 . 1 1 70 70 I HA H 70 4.950 4.795 0.155 4007 9 . 1 1 70 70 I CA C 70 59.800 59.109 0.691 4008 9 . 1 1 70 70 I CB C 70 40.000 40.862 -0.862 4009 9 . 1 1 70 70 I H H 70 8.480 8.041 0.439 4010 9 . 1 1 71 71 T N N 71 113.600 111.835 1.765 4011 9 . 1 1 71 71 T HA H 71 4.820 5.347 -0.527 4012 9 . 1 1 71 71 T C C 71 173.500 173.614 -0.114 4013 9 . 1 1 71 71 T CA C 71 61.500 59.789 1.711 4014 9 . 1 1 71 71 T CB C 71 71.200 71.659 -0.459 4015 9 . 1 1 71 71 T H H 71 8.520 8.840 -0.320 4016 9 . 1 1 72 72 V N N 72 122.600 119.937 2.663 4017 9 . 1 1 72 72 V HA H 72 5.330 4.746 0.584 4018 9 . 1 1 72 72 V C C 72 173.200 173.677 -0.477 4019 9 . 1 1 72 72 V CA C 72 59.200 60.367 -1.167 4020 9 . 1 1 72 72 V CB C 72 35.800 35.193 0.607 4021 9 . 1 1 72 72 V H H 72 8.720 8.613 0.107 4022 9 . 1 1 73 73 T N N 73 119.300 119.288 0.012 4023 9 . 1 1 73 73 T HA H 73 4.410 5.391 -0.981 4024 9 . 1 1 73 73 T CA C 73 60.100 59.455 0.645 4025 9 . 1 1 73 73 T CB C 73 71.800 71.620 0.180 4026 9 . 1 1 73 73 T H H 73 8.430 9.026 -0.596 4027 9 . 1 1 74 74 Y N N 74 118.100 118.957 -0.857 4028 9 . 1 1 74 74 Y HA H 74 5.530 5.611 -0.081 4029 9 . 1 1 74 74 Y CA C 74 55.900 55.665 0.235 4030 9 . 1 1 74 74 Y CB C 74 41.600 41.701 -0.101 4031 9 . 1 1 74 74 Y H H 74 8.120 8.667 -0.547 4032 9 . 1 1 75 75 T N N 75 115.000 116.737 -1.737 4033 9 . 1 1 75 75 T HA H 75 4.590 4.832 -0.242 4034 9 . 1 1 75 75 T CA C 75 60.700 61.704 -1.004 4035 9 . 1 1 75 75 T CB C 75 71.700 71.562 0.138 4036 9 . 1 1 75 75 T H H 75 8.810 8.903 -0.093 4037 9 . 1 1 76 76 I N N 76 124.400 128.424 -4.024 4038 9 . 1 1 76 76 I HA H 76 4.800 4.185 0.615 4039 9 . 1 1 76 76 I C C 76 175.300 175.476 -0.176 4040 9 . 1 1 76 76 I CA C 76 59.900 61.611 -1.711 4041 9 . 1 1 76 76 I CB C 76 39.500 38.081 1.419 4042 9 . 1 1 76 76 I H H 76 8.650 8.632 0.018 4043 9 . 1 1 77 77 R N N 77 125.900 125.687 0.213 4044 9 . 1 1 77 77 R HA H 77 4.570 4.314 0.256 4045 9 . 1 1 77 77 R CA C 77 55.100 56.049 -0.949 4046 9 . 1 1 77 77 R CB C 77 32.500 29.524 2.976 4047 9 . 1 1 77 77 R H H 77 8.680 8.072 0.608 4048 9 . 1 1 78 78 L N N 78 124.400 126.091 -1.691 4049 9 . 1 1 78 78 L HA H 78 4.320 4.155 0.165 4050 9 . 1 1 78 78 L C C 78 177.000 176.555 0.445 4051 9 . 1 1 78 78 L CA C 78 55.200 55.538 -0.338 4052 9 . 1 1 78 78 L CB C 78 42.200 42.107 0.093 4053 9 . 1 1 78 78 L H H 78 8.500 7.969 0.531 4054 9 . 1 1 79 79 E N N 79 121.300 122.659 -1.359 4055 9 . 1 1 79 79 E HA H 79 4.150 4.625 -0.475 4056 9 . 1 1 79 79 E C C 79 173.700 175.850 -2.150 4057 9 . 1 1 79 79 E CA C 79 55.400 55.102 0.298 4058 9 . 1 1 79 79 E CB C 79 30.100 31.286 -1.186 4059 9 . 1 1 79 79 E H H 79 8.310 8.433 -0.123 4060 9 . 1 1 80 80 H N N 80 125.300 122.682 2.618 4061 9 . 1 1 80 80 H HA H 80 4.580 4.495 0.085 4062 9 . 1 1 80 80 H CA C 80 57.100 55.683 1.417 4063 9 . 1 1 80 80 H CB C 80 30.300 29.686 0.614 4064 9 . 1 1 80 80 H H H 80 8.090 8.807 -0.717 4065 10 . 1 1 2 2 E N N 2 121.100 121.284 -0.184 4066 10 . 1 1 2 2 E HA H 2 5.260 4.963 0.297 4067 10 . 1 1 2 2 E C C 2 174.300 175.022 -0.722 4068 10 . 1 1 2 2 E CA C 2 54.300 54.905 -0.605 4069 10 . 1 1 2 2 E CB C 2 32.400 33.613 -1.213 4070 10 . 1 1 2 2 E H H 2 8.720 8.345 0.375 4071 10 . 1 1 3 3 M N N 3 122.600 121.288 1.312 4072 10 . 1 1 3 3 M HA H 3 5.120 4.926 0.194 4073 10 . 1 1 3 3 M C C 3 172.600 173.752 -1.152 4074 10 . 1 1 3 3 M CA C 3 54.600 54.434 0.166 4075 10 . 1 1 3 3 M CB C 3 37.000 35.812 1.188 4076 10 . 1 1 3 3 M H H 3 8.990 8.718 0.272 4077 10 . 1 1 4 4 D N N 4 126.300 125.642 0.658 4078 10 . 1 1 4 4 D HA H 4 5.650 4.997 0.653 4079 10 . 1 1 4 4 D C C 4 175.000 174.904 0.096 4080 10 . 1 1 4 4 D CA C 4 52.600 53.627 -1.027 4081 10 . 1 1 4 4 D CB C 4 41.800 41.466 0.334 4082 10 . 1 1 4 4 D H H 4 8.810 9.115 -0.305 4083 10 . 1 1 5 5 I N N 5 124.600 125.504 -0.904 4084 10 . 1 1 5 5 I HA H 5 4.470 4.956 -0.486 4085 10 . 1 1 5 5 I C C 5 173.600 175.243 -1.643 4086 10 . 1 1 5 5 I CA C 5 60.500 59.857 0.643 4087 10 . 1 1 5 5 I CB C 5 41.100 41.156 -0.056 4088 10 . 1 1 5 5 I H H 5 9.520 9.046 0.474 4089 10 . 1 1 6 6 R N N 6 127.500 123.376 4.124 4090 10 . 1 1 6 6 R HA H 6 5.410 5.174 0.236 4091 10 . 1 1 6 6 R C C 6 175.300 174.349 0.951 4092 10 . 1 1 6 6 R CA C 6 54.400 54.572 -0.172 4093 10 . 1 1 6 6 R CB C 6 32.500 33.409 -0.909 4094 10 . 1 1 6 6 R H H 6 8.970 9.093 -0.123 4095 10 . 1 1 7 7 F N N 7 125.400 122.905 2.495 4096 10 . 1 1 7 7 F HA H 7 5.720 5.023 0.697 4097 10 . 1 1 7 7 F C C 7 174.800 175.091 -0.291 4098 10 . 1 1 7 7 F CA C 7 56.000 57.438 -1.438 4099 10 . 1 1 7 7 F CB C 7 42.300 41.095 1.205 4100 10 . 1 1 7 7 F H H 7 9.530 9.287 0.243 4101 10 . 1 1 8 8 R N N 8 121.100 121.940 -0.840 4102 10 . 1 1 8 8 R HA H 8 5.700 5.307 0.393 4103 10 . 1 1 8 8 R C C 8 175.400 175.238 0.162 4104 10 . 1 1 8 8 R CA C 8 54.500 55.039 -0.539 4105 10 . 1 1 8 8 R CB C 8 33.800 33.689 0.111 4106 10 . 1 1 8 8 R H H 8 8.770 9.333 -0.563 4107 10 . 1 1 9 9 G N N 9 111.500 113.114 -1.614 4108 10 . 1 1 9 9 G C C 9 171.200 173.256 -2.056 4109 10 . 1 1 9 9 G CA C 9 45.200 45.859 -0.659 4110 10 . 1 1 9 9 G H H 9 8.630 8.428 0.202 4111 10 . 1 1 10 10 D N N 10 117.300 119.668 -2.368 4112 10 . 1 1 10 10 D HA H 10 4.710 4.809 -0.099 4113 10 . 1 1 10 10 D C C 10 175.300 176.150 -0.850 4114 10 . 1 1 10 10 D CA C 10 53.400 54.437 -1.037 4115 10 . 1 1 10 10 D CB C 10 41.400 42.872 -1.472 4116 10 . 1 1 10 10 D H H 10 8.230 8.565 -0.335 4117 10 . 1 1 11 11 D N N 11 119.000 119.186 -0.186 4118 10 . 1 1 11 11 D HA H 11 4.690 4.544 0.146 4119 10 . 1 1 11 11 D C C 11 175.500 176.168 -0.668 4120 10 . 1 1 11 11 D CA C 11 52.600 54.516 -1.916 4121 10 . 1 1 11 11 D CB C 11 41.500 41.273 0.227 4122 10 . 1 1 11 11 D H H 11 7.400 7.483 -0.083 4123 10 . 1 1 12 12 L N N 12 125.800 127.618 -1.818 4124 10 . 1 1 12 12 L HA H 12 3.850 4.034 -0.184 4125 10 . 1 1 12 12 L C C 12 179.100 178.630 0.470 4126 10 . 1 1 12 12 L CA C 12 57.800 58.375 -0.575 4127 10 . 1 1 12 12 L CB C 12 41.700 41.264 0.436 4128 10 . 1 1 12 12 L H H 12 8.520 8.782 -0.262 4129 10 . 1 1 13 13 E N N 13 119.800 118.378 1.422 4130 10 . 1 1 13 13 E HA H 13 3.980 4.000 -0.020 4131 10 . 1 1 13 13 E C C 13 178.600 178.817 -0.217 4132 10 . 1 1 13 13 E CA C 13 59.300 59.533 -0.233 4133 10 . 1 1 13 13 E CB C 13 29.100 29.191 -0.091 4134 10 . 1 1 13 13 E H H 13 8.140 8.482 -0.342 4135 10 . 1 1 14 14 A N N 14 122.200 122.204 -0.004 4136 10 . 1 1 14 14 A HA H 14 3.380 2.845 0.535 4137 10 . 1 1 14 14 A C C 14 179.300 178.882 0.418 4138 10 . 1 1 14 14 A CA C 14 54.400 54.110 0.290 4139 10 . 1 1 14 14 A CB C 14 18.700 17.482 1.218 4140 10 . 1 1 14 14 A H H 14 7.460 7.454 0.006 4141 10 . 1 1 15 15 F N N 15 115.400 119.778 -4.378 4142 10 . 1 1 15 15 F HA H 15 3.850 3.765 0.085 4143 10 . 1 1 15 15 F C C 15 177.000 176.675 0.325 4144 10 . 1 1 15 15 F CA C 15 57.700 61.336 -3.636 4145 10 . 1 1 15 15 F CB C 15 37.500 39.228 -1.728 4146 10 . 1 1 15 15 F H H 15 7.380 8.084 -0.704 4147 10 . 1 1 16 16 E N N 16 118.800 119.023 -0.223 4148 10 . 1 1 16 16 E HA H 16 3.660 3.749 -0.089 4149 10 . 1 1 16 16 E C C 16 178.700 178.611 0.089 4150 10 . 1 1 16 16 E CA C 16 59.800 59.355 0.445 4151 10 . 1 1 16 16 E CB C 16 29.100 28.735 0.365 4152 10 . 1 1 16 16 E H H 16 7.990 8.377 -0.387 4153 10 . 1 1 17 17 K N N 17 118.200 118.287 -0.087 4154 10 . 1 1 17 17 K HA H 17 3.780 3.996 -0.216 4155 10 . 1 1 17 17 K C C 17 179.000 178.452 0.548 4156 10 . 1 1 17 17 K CA C 17 59.600 59.427 0.173 4157 10 . 1 1 17 17 K CB C 17 32.400 32.431 -0.031 4158 10 . 1 1 17 17 K H H 17 7.550 7.834 -0.284 4159 10 . 1 1 18 18 A N N 18 122.400 121.247 1.153 4160 10 . 1 1 18 18 A HA H 18 3.890 3.913 -0.023 4161 10 . 1 1 18 18 A C C 18 178.900 179.457 -0.557 4162 10 . 1 1 18 18 A CA C 18 54.800 55.013 -0.213 4163 10 . 1 1 18 18 A CB C 18 17.100 18.630 -1.530 4164 10 . 1 1 18 18 A H H 18 8.060 7.533 0.527 4165 10 . 1 1 19 19 L N N 19 118.700 119.026 -0.326 4166 10 . 1 1 19 19 L HA H 19 3.690 3.848 -0.158 4167 10 . 1 1 19 19 L C C 19 177.700 178.226 -0.526 4168 10 . 1 1 19 19 L CA C 19 57.900 57.513 0.387 4169 10 . 1 1 19 19 L CB C 19 41.700 41.315 0.385 4170 10 . 1 1 19 19 L H H 19 8.280 7.372 0.908 4171 10 . 1 1 20 20 K N N 20 116.600 118.671 -2.071 4172 10 . 1 1 20 20 K HA H 20 3.780 3.738 0.042 4173 10 . 1 1 20 20 K C C 20 179.700 178.290 1.410 4174 10 . 1 1 20 20 K CA C 20 60.000 59.171 0.829 4175 10 . 1 1 20 20 K CB C 20 32.400 31.927 0.473 4176 10 . 1 1 20 20 K H H 20 7.760 7.778 -0.018 4177 10 . 1 1 21 21 E N N 21 118.700 118.944 -0.244 4178 10 . 1 1 21 21 E HA H 21 4.300 4.041 0.259 4179 10 . 1 1 21 21 E C C 21 178.500 178.753 -0.253 4180 10 . 1 1 21 21 E CA C 21 58.400 59.371 -0.971 4181 10 . 1 1 21 21 E CB C 21 29.100 28.919 0.181 4182 10 . 1 1 21 21 E H H 21 7.750 8.008 -0.258 4183 10 . 1 1 22 22 M N N 22 119.100 118.450 0.650 4184 10 . 1 1 22 22 M HA H 22 4.390 4.176 0.214 4185 10 . 1 1 22 22 M C C 22 178.800 178.764 0.036 4186 10 . 1 1 22 22 M CA C 22 57.300 58.597 -1.297 4187 10 . 1 1 22 22 M CB C 22 31.200 33.063 -1.863 4188 10 . 1 1 22 22 M H H 22 8.300 8.196 0.104 4189 10 . 1 1 23 23 I N N 23 120.200 119.393 0.807 4190 10 . 1 1 23 23 I HA H 23 3.550 3.631 -0.081 4191 10 . 1 1 23 23 I C C 23 177.600 177.935 -0.335 4192 10 . 1 1 23 23 I CA C 23 66.100 64.982 1.118 4193 10 . 1 1 23 23 I CB C 23 37.700 37.788 -0.088 4194 10 . 1 1 23 23 I H H 23 8.460 8.285 0.175 4195 10 . 1 1 24 24 R N N 24 120.200 120.695 -0.495 4196 10 . 1 1 24 24 R HA H 24 3.890 3.919 -0.029 4197 10 . 1 1 24 24 R C C 24 179.400 178.943 0.457 4198 10 . 1 1 24 24 R CA C 24 59.900 59.887 0.013 4199 10 . 1 1 24 24 R CB C 24 30.200 30.034 0.166 4200 10 . 1 1 24 24 R H H 24 7.720 8.218 -0.498 4201 10 . 1 1 25 25 Q N N 25 117.100 118.253 -1.153 4202 10 . 1 1 25 25 Q HA H 25 3.930 4.110 -0.180 4203 10 . 1 1 25 25 Q C C 25 177.600 179.277 -1.677 4204 10 . 1 1 25 25 Q CA C 25 58.000 58.790 -0.790 4205 10 . 1 1 25 25 Q CB C 25 27.800 28.606 -0.806 4206 10 . 1 1 25 25 Q H H 25 8.190 7.915 0.275 4207 10 . 1 1 26 26 A N N 26 120.300 122.229 -1.929 4208 10 . 1 1 26 26 A HA H 26 3.690 4.162 -0.472 4209 10 . 1 1 26 26 A C C 26 179.400 178.996 0.404 4210 10 . 1 1 26 26 A CA C 26 54.200 54.897 -0.697 4211 10 . 1 1 26 26 A CB C 26 18.300 18.260 0.040 4212 10 . 1 1 26 26 A H H 26 8.240 8.319 -0.079 4213 10 . 1 1 27 27 R N N 27 117.500 117.273 0.227 4214 10 . 1 1 27 27 R HA H 27 4.070 4.136 -0.066 4215 10 . 1 1 27 27 R C C 27 178.900 178.907 -0.007 4216 10 . 1 1 27 27 R CA C 27 58.500 58.587 -0.087 4217 10 . 1 1 27 27 R CB C 27 29.700 29.776 -0.076 4218 10 . 1 1 27 27 R H H 27 8.080 7.619 0.461 4219 10 . 1 1 28 28 K N N 28 119.100 118.085 1.015 4220 10 . 1 1 28 28 K HA H 28 4.000 4.057 -0.057 4221 10 . 1 1 28 28 K C C 28 176.900 177.046 -0.146 4222 10 . 1 1 28 28 K CA C 28 58.600 58.511 0.089 4223 10 . 1 1 28 28 K CB C 28 32.100 32.607 -0.507 4224 10 . 1 1 28 28 K H H 28 7.520 7.529 -0.009 4225 10 . 1 1 29 29 F N N 29 114.500 117.027 -2.527 4226 10 . 1 1 29 29 F HA H 29 4.930 4.760 0.170 4227 10 . 1 1 29 29 F C C 29 173.600 176.061 -2.461 4228 10 . 1 1 29 29 F CA C 29 55.800 57.912 -2.112 4229 10 . 1 1 29 29 F CB C 29 39.000 40.260 -1.260 4230 10 . 1 1 29 29 F H H 29 7.010 7.740 -0.730 4231 10 . 1 1 30 30 A N N 30 121.600 121.748 -0.148 4232 10 . 1 1 30 30 A HA H 30 4.130 4.611 -0.481 4233 10 . 1 1 30 30 A C C 30 176.700 177.809 -1.109 4234 10 . 1 1 30 30 A CA C 30 52.900 51.665 1.235 4235 10 . 1 1 30 30 A CB C 30 17.000 19.519 -2.519 4236 10 . 1 1 30 30 A H H 30 7.830 8.531 -0.701 4237 10 . 1 1 31 31 G N N 31 105.400 107.089 -1.689 4238 10 . 1 1 31 31 G C C 31 173.100 172.879 0.221 4239 10 . 1 1 31 31 G CA C 31 45.100 44.840 0.260 4240 10 . 1 1 31 31 G H H 31 7.950 7.959 -0.009 4241 10 . 1 1 32 32 T N N 32 115.700 115.435 0.265 4242 10 . 1 1 32 32 T HA H 32 4.580 5.001 -0.421 4243 10 . 1 1 32 32 T C C 32 173.100 173.365 -0.265 4244 10 . 1 1 32 32 T CA C 32 61.900 61.361 0.539 4245 10 . 1 1 32 32 T CB C 32 70.500 71.672 -1.172 4246 10 . 1 1 32 32 T H H 32 8.220 8.843 -0.623 4247 10 . 1 1 33 33 V N N 33 125.300 127.470 -2.170 4248 10 . 1 1 33 33 V HA H 33 5.150 4.845 0.305 4249 10 . 1 1 33 33 V C C 33 175.300 175.187 0.113 4250 10 . 1 1 33 33 V CA C 33 60.800 60.564 0.236 4251 10 . 1 1 33 33 V CB C 33 34.300 33.347 0.953 4252 10 . 1 1 33 33 V H H 33 8.610 8.961 -0.351 4253 10 . 1 1 34 34 T N N 34 120.200 121.934 -1.734 4254 10 . 1 1 34 34 T HA H 34 4.670 5.333 -0.663 4255 10 . 1 1 34 34 T CA C 34 60.200 59.093 1.107 4256 10 . 1 1 34 34 T CB C 34 71.600 72.512 -0.912 4257 10 . 1 1 34 34 T H H 34 8.890 9.074 -0.184 4258 10 . 1 1 35 35 Y N N 35 118.100 120.176 -2.076 4259 10 . 1 1 35 35 Y HA H 35 5.720 5.684 0.036 4260 10 . 1 1 35 35 Y C C 35 174.400 172.596 1.804 4261 10 . 1 1 35 35 Y CA C 35 56.200 56.141 0.059 4262 10 . 1 1 35 35 Y CB C 35 41.800 41.641 0.159 4263 10 . 1 1 35 35 Y H H 35 8.360 8.758 -0.398 4264 10 . 1 1 36 36 T N N 36 115.200 116.440 -1.240 4265 10 . 1 1 36 36 T HA H 36 4.400 5.124 -0.724 4266 10 . 1 1 36 36 T CA C 36 60.200 59.576 0.624 4267 10 . 1 1 36 36 T CB C 36 71.800 71.364 0.436 4268 10 . 1 1 36 36 T H H 36 9.020 9.083 -0.063 4269 10 . 1 1 37 37 L N N 37 129.300 129.583 -0.283 4270 10 . 1 1 37 37 L HA H 37 5.020 4.917 0.103 4271 10 . 1 1 37 37 L C C 37 174.900 175.438 -0.538 4272 10 . 1 1 37 37 L CA C 37 54.400 53.989 0.411 4273 10 . 1 1 37 37 L CB C 37 43.800 43.581 0.219 4274 10 . 1 1 37 37 L H H 37 8.850 8.959 -0.109 4275 10 . 1 1 38 38 D N N 38 127.200 124.445 2.755 4276 10 . 1 1 38 38 D HA H 38 4.850 4.863 -0.013 4277 10 . 1 1 38 38 D CA C 38 53.000 52.572 0.428 4278 10 . 1 1 38 38 D CB C 38 42.300 41.222 1.078 4279 10 . 1 1 38 38 D H H 38 8.740 9.062 -0.322 4280 10 . 1 1 39 39 G N N 39 114.000 115.375 -1.375 4281 10 . 1 1 39 39 G C C 39 174.000 174.570 -0.570 4282 10 . 1 1 39 39 G CA C 39 47.400 47.304 0.096 4283 10 . 1 1 39 39 G H H 39 8.700 8.948 -0.248 4284 10 . 1 1 40 40 N N N 40 124.400 122.994 1.406 4285 10 . 1 1 40 40 N HA H 40 5.070 4.819 0.251 4286 10 . 1 1 40 40 N C C 40 173.100 174.400 -1.300 4287 10 . 1 1 40 40 N CA C 40 53.200 52.381 0.819 4288 10 . 1 1 40 40 N CB C 40 39.300 38.767 0.533 4289 10 . 1 1 40 40 N H H 40 8.740 8.534 0.206 4290 10 . 1 1 41 41 D N N 41 118.500 120.034 -1.534 4291 10 . 1 1 41 41 D HA H 41 5.410 5.177 0.233 4292 10 . 1 1 41 41 D C C 41 173.600 174.432 -0.832 4293 10 . 1 1 41 41 D CA C 41 53.700 52.813 0.887 4294 10 . 1 1 41 41 D CB C 41 43.800 43.630 0.170 4295 10 . 1 1 41 41 D H H 41 7.980 7.940 0.040 4296 10 . 1 1 42 42 L N N 42 125.100 126.790 -1.690 4297 10 . 1 1 42 42 L HA H 42 4.960 5.137 -0.177 4298 10 . 1 1 42 42 L C C 42 173.600 175.105 -1.505 4299 10 . 1 1 42 42 L CA C 42 53.400 53.727 -0.327 4300 10 . 1 1 42 42 L CB C 42 43.700 44.073 -0.373 4301 10 . 1 1 42 42 L H H 42 8.520 9.358 -0.838 4302 10 . 1 1 43 43 E N N 43 127.800 126.309 1.491 4303 10 . 1 1 43 43 E HA H 43 5.280 4.829 0.451 4304 10 . 1 1 43 43 E C C 43 174.900 175.693 -0.793 4305 10 . 1 1 43 43 E CA C 43 54.500 56.090 -1.590 4306 10 . 1 1 43 43 E CB C 43 32.000 30.621 1.379 4307 10 . 1 1 43 43 E H H 43 8.990 8.991 -0.001 4308 10 . 1 1 44 44 I N N 44 126.300 126.632 -0.332 4309 10 . 1 1 44 44 I HA H 44 4.760 4.985 -0.225 4310 10 . 1 1 44 44 I C C 44 173.800 174.203 -0.403 4311 10 . 1 1 44 44 I CA C 44 60.000 60.469 -0.469 4312 10 . 1 1 44 44 I CB C 44 41.200 39.050 2.150 4313 10 . 1 1 44 44 I H H 44 9.590 9.545 0.045 4314 10 . 1 1 45 45 R N N 45 127.800 129.190 -1.390 4315 10 . 1 1 45 45 R HA H 45 5.250 5.100 0.150 4316 10 . 1 1 45 45 R C C 45 175.300 174.860 0.440 4317 10 . 1 1 45 45 R CA C 45 55.000 54.890 0.110 4318 10 . 1 1 45 45 R CB C 45 31.700 32.395 -0.695 4319 10 . 1 1 45 45 R H H 45 9.130 9.381 -0.251 4320 10 . 1 1 46 46 I N N 46 125.800 128.072 -2.272 4321 10 . 1 1 46 46 I HA H 46 5.150 4.949 0.201 4322 10 . 1 1 46 46 I C C 46 175.600 174.965 0.635 4323 10 . 1 1 46 46 I CA C 46 60.100 60.124 -0.024 4324 10 . 1 1 46 46 I CB C 46 39.900 39.773 0.127 4325 10 . 1 1 46 46 I H H 46 9.180 9.183 -0.003 4326 10 . 1 1 47 47 T N N 47 118.800 120.736 -1.936 4327 10 . 1 1 47 47 T HA H 47 5.010 4.862 0.148 4328 10 . 1 1 47 47 T C C 47 174.300 174.856 -0.556 4329 10 . 1 1 47 47 T CA C 47 60.100 61.160 -1.060 4330 10 . 1 1 47 47 T CB C 47 70.900 71.531 -0.631 4331 10 . 1 1 47 47 T H H 47 9.020 8.749 0.271 4332 10 . 1 1 48 48 G N N 48 109.000 114.712 -5.712 4333 10 . 1 1 48 48 G C C 48 174.700 173.755 0.945 4334 10 . 1 1 48 48 G CA C 48 46.200 46.751 -0.551 4335 10 . 1 1 48 48 G H H 48 8.350 8.766 -0.416 4336 10 . 1 1 49 49 V N N 49 114.200 113.608 0.592 4337 10 . 1 1 49 49 V HA H 49 4.260 4.755 -0.495 4338 10 . 1 1 49 49 V CA C 49 58.200 58.005 0.195 4339 10 . 1 1 49 49 V CB C 49 32.500 34.353 -1.853 4340 10 . 1 1 49 49 V H H 49 7.760 7.452 0.308 4341 10 . 1 1 50 50 P HA H 50 4.580 4.669 -0.089 4342 10 . 1 1 50 50 P C C 50 177.200 177.487 -0.287 4343 10 . 1 1 50 50 P CA C 50 61.800 61.845 -0.045 4344 10 . 1 1 50 50 P CB C 50 32.500 32.904 -0.404 4345 10 . 1 1 51 51 E N N 51 123.400 121.242 2.158 4346 10 . 1 1 51 51 E HA H 51 4.000 4.003 -0.003 4347 10 . 1 1 51 51 E C C 51 178.500 178.662 -0.162 4348 10 . 1 1 51 51 E CA C 51 59.500 59.682 -0.182 4349 10 . 1 1 51 51 E CB C 51 29.300 29.232 0.068 4350 10 . 1 1 51 51 E H H 51 8.890 8.669 0.221 4351 10 . 1 1 52 52 Q N N 52 115.200 118.816 -3.616 4352 10 . 1 1 52 52 Q HA H 52 4.100 4.051 0.049 4353 10 . 1 1 52 52 Q C C 52 177.300 177.932 -0.632 4354 10 . 1 1 52 52 Q CA C 52 58.600 58.374 0.226 4355 10 . 1 1 52 52 Q CB C 52 27.700 28.501 -0.801 4356 10 . 1 1 52 52 Q H H 52 8.910 8.190 0.720 4357 10 . 1 1 53 53 V N N 53 114.900 121.068 -6.168 4358 10 . 1 1 53 53 V HA H 53 4.120 3.550 0.570 4359 10 . 1 1 53 53 V C C 53 176.100 177.493 -1.393 4360 10 . 1 1 53 53 V CA C 53 62.100 66.387 -4.287 4361 10 . 1 1 53 53 V CB C 53 31.900 31.031 0.869 4362 10 . 1 1 53 53 V H H 53 7.080 7.622 -0.542 4363 10 . 1 1 54 54 R N N 54 121.500 120.027 1.473 4364 10 . 1 1 54 54 R HA H 54 3.620 3.870 -0.250 4365 10 . 1 1 54 54 R C C 54 177.100 178.789 -1.689 4366 10 . 1 1 54 54 R CA C 54 60.400 59.782 0.618 4367 10 . 1 1 54 54 R CB C 54 29.700 29.785 -0.085 4368 10 . 1 1 54 54 R H H 54 7.510 8.017 -0.507 4369 10 . 1 1 55 55 K N N 55 116.800 117.717 -0.917 4370 10 . 1 1 55 55 K HA H 55 3.890 3.978 -0.088 4371 10 . 1 1 55 55 K C C 55 176.000 180.067 -4.067 4372 10 . 1 1 55 55 K CA C 55 59.600 59.889 -0.289 4373 10 . 1 1 55 55 K CB C 55 31.800 32.084 -0.284 4374 10 . 1 1 55 55 K H H 55 8.170 7.503 0.667 4375 10 . 1 1 56 56 E N N 56 120.200 120.593 -0.393 4376 10 . 1 1 56 56 E HA H 56 4.050 4.013 0.037 4377 10 . 1 1 56 56 E CA C 56 59.100 58.906 0.194 4378 10 . 1 1 56 56 E CB C 56 29.200 29.621 -0.421 4379 10 . 1 1 56 56 E H H 56 7.600 8.005 -0.405 4380 10 . 1 1 57 57 L N N 57 120.200 120.546 -0.346 4381 10 . 1 1 57 57 L HA H 57 3.970 3.960 0.010 4382 10 . 1 1 57 57 L C C 57 178.300 178.580 -0.280 4383 10 . 1 1 57 57 L CA C 57 57.700 57.912 -0.212 4384 10 . 1 1 57 57 L CB C 57 42.000 41.663 0.337 4385 10 . 1 1 57 57 L H H 57 7.980 8.375 -0.395 4386 10 . 1 1 58 58 A N N 58 120.600 121.571 -0.971 4387 10 . 1 1 58 58 A HA H 58 3.400 3.892 -0.492 4388 10 . 1 1 58 58 A C C 58 178.600 178.619 -0.019 4389 10 . 1 1 58 58 A CA C 58 55.200 55.355 -0.155 4390 10 . 1 1 58 58 A CB C 58 17.600 18.782 -1.182 4391 10 . 1 1 58 58 A H H 58 7.820 8.375 -0.555 4392 10 . 1 1 59 59 K N N 59 116.600 118.722 -2.122 4393 10 . 1 1 59 59 K HA H 59 3.990 3.842 0.148 4394 10 . 1 1 59 59 K C C 59 179.900 177.684 2.216 4395 10 . 1 1 59 59 K CA C 59 59.400 60.026 -0.626 4396 10 . 1 1 59 59 K CB C 59 32.000 32.365 -0.365 4397 10 . 1 1 59 59 K H H 59 7.630 8.051 -0.421 4398 10 . 1 1 60 60 E N N 60 120.700 118.803 1.897 4399 10 . 1 1 60 60 E HA H 60 4.390 4.133 0.257 4400 10 . 1 1 60 60 E C C 60 178.100 178.290 -0.190 4401 10 . 1 1 60 60 E CA C 60 58.100 59.433 -1.333 4402 10 . 1 1 60 60 E CB C 60 28.800 29.585 -0.785 4403 10 . 1 1 60 60 E H H 60 7.950 7.879 0.071 4404 10 . 1 1 61 61 A N N 61 122.400 121.560 0.840 4405 10 . 1 1 61 61 A HA H 61 4.160 4.360 -0.200 4406 10 . 1 1 61 61 A C C 61 179.100 180.364 -1.264 4407 10 . 1 1 61 61 A CA C 61 56.000 55.292 0.708 4408 10 . 1 1 61 61 A CB C 61 17.300 18.167 -0.867 4409 10 . 1 1 61 61 A H H 61 8.300 8.443 -0.143 4410 10 . 1 1 62 62 E N N 62 115.600 117.966 -2.366 4411 10 . 1 1 62 62 E HA H 62 4.040 4.090 -0.050 4412 10 . 1 1 62 62 E C C 62 179.200 179.234 -0.034 4413 10 . 1 1 62 62 E CA C 62 59.200 59.565 -0.365 4414 10 . 1 1 62 62 E CB C 62 29.300 29.181 0.119 4415 10 . 1 1 62 62 E H H 62 8.100 8.332 -0.232 4416 10 . 1 1 63 63 R N N 63 122.800 120.947 1.853 4417 10 . 1 1 63 63 R HA H 63 4.040 4.245 -0.205 4418 10 . 1 1 63 63 R C C 63 179.100 178.980 0.120 4419 10 . 1 1 63 63 R CA C 63 59.600 58.446 1.154 4420 10 . 1 1 63 63 R CB C 63 29.800 29.948 -0.148 4421 10 . 1 1 63 63 R H H 63 8.250 8.013 0.237 4422 10 . 1 1 64 64 L N N 64 120.800 120.165 0.635 4423 10 . 1 1 64 64 L HA H 64 3.870 4.110 -0.240 4424 10 . 1 1 64 64 L C C 64 178.200 179.286 -1.086 4425 10 . 1 1 64 64 L CA C 64 57.500 58.071 -0.571 4426 10 . 1 1 64 64 L CB C 64 42.300 41.724 0.576 4427 10 . 1 1 64 64 L H H 64 8.460 8.484 -0.024 4428 10 . 1 1 65 65 A N N 65 120.200 121.969 -1.769 4429 10 . 1 1 65 65 A HA H 65 4.050 4.399 -0.349 4430 10 . 1 1 65 65 A C C 65 179.500 179.923 -0.423 4431 10 . 1 1 65 65 A CA C 65 55.200 55.819 -0.619 4432 10 . 1 1 65 65 A CB C 65 17.900 18.634 -0.734 4433 10 . 1 1 65 65 A H H 65 8.190 8.568 -0.378 4434 10 . 1 1 66 66 K N N 66 116.500 117.247 -0.747 4435 10 . 1 1 66 66 K HA H 66 4.190 4.035 0.155 4436 10 . 1 1 66 66 K C C 66 178.800 179.053 -0.253 4437 10 . 1 1 66 66 K CA C 66 58.900 59.913 -1.013 4438 10 . 1 1 66 66 K CB C 66 32.300 32.327 -0.027 4439 10 . 1 1 66 66 K H H 66 7.700 7.973 -0.273 4440 10 . 1 1 67 67 E N N 67 120.200 119.011 1.189 4441 10 . 1 1 67 67 E HA H 67 3.840 3.951 -0.111 4442 10 . 1 1 67 67 E C C 67 178.000 177.499 0.501 4443 10 . 1 1 67 67 E CA C 67 59.100 58.647 0.453 4444 10 . 1 1 67 67 E CB C 67 29.300 29.201 0.099 4445 10 . 1 1 67 67 E H H 67 8.270 8.170 0.100 4446 10 . 1 1 68 68 F N N 68 113.400 114.372 -0.972 4447 10 . 1 1 68 68 F HA H 68 4.760 4.690 0.070 4448 10 . 1 1 68 68 F C C 68 174.400 174.659 -0.259 4449 10 . 1 1 68 68 F CA C 68 56.300 57.194 -0.894 4450 10 . 1 1 68 68 F CB C 68 39.400 38.718 0.682 4451 10 . 1 1 68 68 F H H 68 7.800 7.549 0.251 4452 10 . 1 1 69 69 N N N 69 118.200 113.551 4.649 4453 10 . 1 1 69 69 N HA H 69 4.510 4.412 0.098 4454 10 . 1 1 69 69 N CA C 69 54.200 54.398 -0.198 4455 10 . 1 1 69 69 N CB C 69 37.000 37.585 -0.585 4456 10 . 1 1 69 69 N H H 69 7.950 8.168 -0.218 4457 10 . 1 1 70 70 I N N 70 113.900 116.196 -2.296 4458 10 . 1 1 70 70 I HA H 70 4.950 4.461 0.489 4459 10 . 1 1 70 70 I CA C 70 59.800 59.631 0.169 4460 10 . 1 1 70 70 I CB C 70 40.000 39.481 0.519 4461 10 . 1 1 70 70 I H H 70 8.480 7.863 0.617 4462 10 . 1 1 71 71 T N N 71 113.600 119.043 -5.443 4463 10 . 1 1 71 71 T HA H 71 4.820 4.856 -0.036 4464 10 . 1 1 71 71 T C C 71 173.500 174.073 -0.573 4465 10 . 1 1 71 71 T CA C 71 61.500 62.129 -0.629 4466 10 . 1 1 71 71 T CB C 71 71.200 70.767 0.433 4467 10 . 1 1 71 71 T H H 71 8.520 8.705 -0.185 4468 10 . 1 1 72 72 V N N 72 122.600 121.934 0.666 4469 10 . 1 1 72 72 V HA H 72 5.330 4.874 0.456 4470 10 . 1 1 72 72 V C C 72 173.200 173.775 -0.575 4471 10 . 1 1 72 72 V CA C 72 59.200 60.356 -1.156 4472 10 . 1 1 72 72 V CB C 72 35.800 34.958 0.842 4473 10 . 1 1 72 72 V H H 72 8.720 8.469 0.251 4474 10 . 1 1 73 73 T N N 73 119.300 118.718 0.582 4475 10 . 1 1 73 73 T HA H 73 4.410 5.164 -0.754 4476 10 . 1 1 73 73 T CA C 73 60.100 59.244 0.856 4477 10 . 1 1 73 73 T CB C 73 71.800 72.054 -0.254 4478 10 . 1 1 73 73 T H H 73 8.430 8.569 -0.139 4479 10 . 1 1 74 74 Y N N 74 118.100 118.533 -0.433 4480 10 . 1 1 74 74 Y HA H 74 5.530 5.780 -0.250 4481 10 . 1 1 74 74 Y CA C 74 55.900 55.601 0.299 4482 10 . 1 1 74 74 Y CB C 74 41.600 41.506 0.094 4483 10 . 1 1 74 74 Y H H 74 8.120 8.496 -0.376 4484 10 . 1 1 75 75 T N N 75 115.000 118.735 -3.735 4485 10 . 1 1 75 75 T HA H 75 4.590 4.840 -0.250 4486 10 . 1 1 75 75 T CA C 75 60.700 61.749 -1.049 4487 10 . 1 1 75 75 T CB C 75 71.700 70.162 1.538 4488 10 . 1 1 75 75 T H H 75 8.810 9.114 -0.304 4489 10 . 1 1 76 76 I N N 76 124.400 126.864 -2.464 4490 10 . 1 1 76 76 I HA H 76 4.800 4.805 -0.005 4491 10 . 1 1 76 76 I C C 76 175.300 175.236 0.064 4492 10 . 1 1 76 76 I CA C 76 59.900 59.817 0.083 4493 10 . 1 1 76 76 I CB C 76 39.500 40.135 -0.635 4494 10 . 1 1 76 76 I H H 76 8.650 9.065 -0.415 4495 10 . 1 1 77 77 R N N 77 125.900 124.028 1.872 4496 10 . 1 1 77 77 R HA H 77 4.570 5.073 -0.503 4497 10 . 1 1 77 77 R CA C 77 55.100 54.627 0.473 4498 10 . 1 1 77 77 R CB C 77 32.500 33.786 -1.286 4499 10 . 1 1 77 77 R H H 77 8.680 8.686 -0.006 4500 10 . 1 1 78 78 L N N 78 124.400 120.610 3.790 4501 10 . 1 1 78 78 L HA H 78 4.320 5.003 -0.683 4502 10 . 1 1 78 78 L C C 78 177.000 176.446 0.554 4503 10 . 1 1 78 78 L CA C 78 55.200 52.641 2.559 4504 10 . 1 1 78 78 L CB C 78 42.200 44.721 -2.521 4505 10 . 1 1 78 78 L H H 78 8.500 8.728 -0.228 4506 10 . 1 1 79 79 E N N 79 121.300 121.014 0.286 4507 10 . 1 1 79 79 E HA H 79 4.150 4.379 -0.229 4508 10 . 1 1 79 79 E C C 79 173.700 175.942 -2.242 4509 10 . 1 1 79 79 E CA C 79 55.400 56.603 -1.203 4510 10 . 1 1 79 79 E CB C 79 30.100 30.134 -0.034 4511 10 . 1 1 79 79 E H H 79 8.310 8.463 -0.153 4512 10 . 1 1 80 80 H N N 80 125.300 123.397 1.903 4513 10 . 1 1 80 80 H HA H 80 4.580 4.705 -0.125 4514 10 . 1 1 80 80 H CA C 80 57.100 55.281 1.819 4515 10 . 1 1 80 80 H CB C 80 30.300 29.176 1.124 4516 10 . 1 1 80 80 H H H 80 8.090 8.307 -0.217 4517 11 . 1 1 2 2 E N N 2 121.100 126.681 -5.581 4518 11 . 1 1 2 2 E HA H 2 5.260 4.798 0.462 4519 11 . 1 1 2 2 E C C 2 174.300 175.395 -1.095 4520 11 . 1 1 2 2 E CA C 2 54.300 55.738 -1.438 4521 11 . 1 1 2 2 E CB C 2 32.400 31.602 0.798 4522 11 . 1 1 2 2 E H H 2 8.720 8.892 -0.172 4523 11 . 1 1 3 3 M N N 3 122.600 122.327 0.273 4524 11 . 1 1 3 3 M HA H 3 5.120 5.032 0.088 4525 11 . 1 1 3 3 M C C 3 172.600 174.164 -1.564 4526 11 . 1 1 3 3 M CA C 3 54.600 54.005 0.595 4527 11 . 1 1 3 3 M CB C 3 37.000 34.861 2.139 4528 11 . 1 1 3 3 M H H 3 8.990 8.742 0.248 4529 11 . 1 1 4 4 D N N 4 126.300 127.031 -0.731 4530 11 . 1 1 4 4 D HA H 4 5.650 5.214 0.436 4531 11 . 1 1 4 4 D C C 4 175.000 175.509 -0.509 4532 11 . 1 1 4 4 D CA C 4 52.600 53.722 -1.122 4533 11 . 1 1 4 4 D CB C 4 41.800 42.155 -0.355 4534 11 . 1 1 4 4 D H H 4 8.810 8.996 -0.186 4535 11 . 1 1 5 5 I N N 5 124.600 124.248 0.352 4536 11 . 1 1 5 5 I HA H 5 4.470 4.845 -0.375 4537 11 . 1 1 5 5 I C C 5 173.600 174.926 -1.326 4538 11 . 1 1 5 5 I CA C 5 60.500 59.279 1.221 4539 11 . 1 1 5 5 I CB C 5 41.100 41.859 -0.759 4540 11 . 1 1 5 5 I H H 5 9.520 8.963 0.557 4541 11 . 1 1 6 6 R N N 6 127.500 124.954 2.546 4542 11 . 1 1 6 6 R HA H 6 5.410 5.375 0.035 4543 11 . 1 1 6 6 R C C 6 175.300 174.895 0.405 4544 11 . 1 1 6 6 R CA C 6 54.400 54.485 -0.085 4545 11 . 1 1 6 6 R CB C 6 32.500 32.184 0.316 4546 11 . 1 1 6 6 R H H 6 8.970 8.370 0.600 4547 11 . 1 1 7 7 F N N 7 125.400 123.440 1.960 4548 11 . 1 1 7 7 F HA H 7 5.720 4.944 0.776 4549 11 . 1 1 7 7 F C C 7 174.800 174.826 -0.026 4550 11 . 1 1 7 7 F CA C 7 56.000 57.661 -1.661 4551 11 . 1 1 7 7 F CB C 7 42.300 40.568 1.732 4552 11 . 1 1 7 7 F H H 7 9.530 8.922 0.608 4553 11 . 1 1 8 8 R N N 8 121.100 123.909 -2.809 4554 11 . 1 1 8 8 R HA H 8 5.700 5.537 0.163 4555 11 . 1 1 8 8 R C C 8 175.400 175.750 -0.350 4556 11 . 1 1 8 8 R CA C 8 54.500 54.823 -0.323 4557 11 . 1 1 8 8 R CB C 8 33.800 34.093 -0.293 4558 11 . 1 1 8 8 R H H 8 8.770 9.388 -0.618 4559 11 . 1 1 9 9 G N N 9 111.500 112.569 -1.069 4560 11 . 1 1 9 9 G C C 9 171.200 173.356 -2.156 4561 11 . 1 1 9 9 G CA C 9 45.200 45.939 -0.739 4562 11 . 1 1 9 9 G H H 9 8.630 8.429 0.201 4563 11 . 1 1 10 10 D N N 10 117.300 120.740 -3.440 4564 11 . 1 1 10 10 D HA H 10 4.710 4.822 -0.112 4565 11 . 1 1 10 10 D C C 10 175.300 174.810 0.490 4566 11 . 1 1 10 10 D CA C 10 53.400 53.791 -0.391 4567 11 . 1 1 10 10 D CB C 10 41.400 41.917 -0.517 4568 11 . 1 1 10 10 D H H 10 8.230 8.478 -0.248 4569 11 . 1 1 11 11 D N N 11 119.000 119.118 -0.118 4570 11 . 1 1 11 11 D HA H 11 4.690 4.951 -0.261 4571 11 . 1 1 11 11 D C C 11 175.500 175.744 -0.244 4572 11 . 1 1 11 11 D CA C 11 52.600 52.938 -0.338 4573 11 . 1 1 11 11 D CB C 11 41.500 42.853 -1.353 4574 11 . 1 1 11 11 D H H 11 7.400 7.350 0.050 4575 11 . 1 1 12 12 L N N 12 125.800 126.585 -0.785 4576 11 . 1 1 12 12 L HA H 12 3.850 4.111 -0.261 4577 11 . 1 1 12 12 L C C 12 179.100 178.632 0.468 4578 11 . 1 1 12 12 L CA C 12 57.800 58.099 -0.299 4579 11 . 1 1 12 12 L CB C 12 41.700 41.558 0.142 4580 11 . 1 1 12 12 L H H 12 8.520 8.555 -0.035 4581 11 . 1 1 13 13 E N N 13 119.800 117.884 1.916 4582 11 . 1 1 13 13 E HA H 13 3.980 3.940 0.040 4583 11 . 1 1 13 13 E C C 13 178.600 179.225 -0.625 4584 11 . 1 1 13 13 E CA C 13 59.300 59.229 0.071 4585 11 . 1 1 13 13 E CB C 13 29.100 28.829 0.271 4586 11 . 1 1 13 13 E H H 13 8.140 8.117 0.023 4587 11 . 1 1 14 14 A N N 14 122.200 122.371 -0.171 4588 11 . 1 1 14 14 A HA H 14 3.380 3.060 0.320 4589 11 . 1 1 14 14 A C C 14 179.300 179.014 0.286 4590 11 . 1 1 14 14 A CA C 14 54.400 54.262 0.138 4591 11 . 1 1 14 14 A CB C 14 18.700 17.749 0.951 4592 11 . 1 1 14 14 A H H 14 7.460 7.736 -0.276 4593 11 . 1 1 15 15 F N N 15 115.400 115.247 0.153 4594 11 . 1 1 15 15 F HA H 15 3.850 4.046 -0.196 4595 11 . 1 1 15 15 F C C 15 177.000 178.134 -1.134 4596 11 . 1 1 15 15 F CA C 15 57.700 61.642 -3.942 4597 11 . 1 1 15 15 F CB C 15 37.500 38.372 -0.872 4598 11 . 1 1 15 15 F H H 15 7.380 7.236 0.144 4599 11 . 1 1 16 16 E N N 16 118.800 119.839 -1.039 4600 11 . 1 1 16 16 E HA H 16 3.660 3.823 -0.163 4601 11 . 1 1 16 16 E C C 16 178.700 178.839 -0.139 4602 11 . 1 1 16 16 E CA C 16 59.800 59.537 0.263 4603 11 . 1 1 16 16 E CB C 16 29.100 29.465 -0.365 4604 11 . 1 1 16 16 E H H 16 7.990 8.021 -0.031 4605 11 . 1 1 17 17 K N N 17 118.200 119.713 -1.513 4606 11 . 1 1 17 17 K HA H 17 3.780 4.014 -0.234 4607 11 . 1 1 17 17 K C C 17 179.000 178.983 0.017 4608 11 . 1 1 17 17 K CA C 17 59.600 59.432 0.168 4609 11 . 1 1 17 17 K CB C 17 32.400 32.428 -0.028 4610 11 . 1 1 17 17 K H H 17 7.550 8.180 -0.630 4611 11 . 1 1 18 18 A N N 18 122.400 122.026 0.374 4612 11 . 1 1 18 18 A HA H 18 3.890 3.996 -0.106 4613 11 . 1 1 18 18 A C C 18 178.900 179.817 -0.917 4614 11 . 1 1 18 18 A CA C 18 54.800 54.960 -0.160 4615 11 . 1 1 18 18 A CB C 18 17.100 17.369 -0.269 4616 11 . 1 1 18 18 A H H 18 8.060 7.551 0.509 4617 11 . 1 1 19 19 L N N 19 118.700 119.415 -0.715 4618 11 . 1 1 19 19 L HA H 19 3.690 3.958 -0.268 4619 11 . 1 1 19 19 L C C 19 177.700 178.363 -0.663 4620 11 . 1 1 19 19 L CA C 19 57.900 57.659 0.241 4621 11 . 1 1 19 19 L CB C 19 41.700 41.312 0.388 4622 11 . 1 1 19 19 L H H 19 8.280 7.958 0.322 4623 11 . 1 1 20 20 K N N 20 116.600 118.548 -1.948 4624 11 . 1 1 20 20 K HA H 20 3.780 3.900 -0.120 4625 11 . 1 1 20 20 K C C 20 179.700 178.718 0.982 4626 11 . 1 1 20 20 K CA C 20 60.000 59.756 0.244 4627 11 . 1 1 20 20 K CB C 20 32.400 32.489 -0.089 4628 11 . 1 1 20 20 K H H 20 7.760 8.277 -0.517 4629 11 . 1 1 21 21 E N N 21 118.700 119.361 -0.661 4630 11 . 1 1 21 21 E HA H 21 4.300 4.029 0.271 4631 11 . 1 1 21 21 E C C 21 178.500 179.802 -1.302 4632 11 . 1 1 21 21 E CA C 21 58.400 59.526 -1.126 4633 11 . 1 1 21 21 E CB C 21 29.100 29.590 -0.490 4634 11 . 1 1 21 21 E H H 21 7.750 8.224 -0.474 4635 11 . 1 1 22 22 M N N 22 119.100 119.135 -0.035 4636 11 . 1 1 22 22 M HA H 22 4.390 4.236 0.154 4637 11 . 1 1 22 22 M C C 22 178.800 179.062 -0.262 4638 11 . 1 1 22 22 M CA C 22 57.300 58.801 -1.501 4639 11 . 1 1 22 22 M CB C 22 31.200 33.143 -1.943 4640 11 . 1 1 22 22 M H H 22 8.300 8.155 0.145 4641 11 . 1 1 23 23 I N N 23 120.200 119.337 0.863 4642 11 . 1 1 23 23 I HA H 23 3.550 3.700 -0.150 4643 11 . 1 1 23 23 I C C 23 177.600 177.944 -0.344 4644 11 . 1 1 23 23 I CA C 23 66.100 64.124 1.976 4645 11 . 1 1 23 23 I CB C 23 37.700 36.962 0.738 4646 11 . 1 1 23 23 I H H 23 8.460 8.225 0.235 4647 11 . 1 1 24 24 R N N 24 120.200 120.737 -0.537 4648 11 . 1 1 24 24 R HA H 24 3.890 3.850 0.040 4649 11 . 1 1 24 24 R C C 24 179.400 178.846 0.554 4650 11 . 1 1 24 24 R CA C 24 59.900 59.969 -0.069 4651 11 . 1 1 24 24 R CB C 24 30.200 29.913 0.287 4652 11 . 1 1 24 24 R H H 24 7.720 8.463 -0.743 4653 11 . 1 1 25 25 Q N N 25 117.100 118.220 -1.120 4654 11 . 1 1 25 25 Q HA H 25 3.930 4.036 -0.106 4655 11 . 1 1 25 25 Q C C 25 177.600 178.547 -0.947 4656 11 . 1 1 25 25 Q CA C 25 58.000 58.712 -0.712 4657 11 . 1 1 25 25 Q CB C 25 27.800 28.320 -0.520 4658 11 . 1 1 25 25 Q H H 25 8.190 7.902 0.288 4659 11 . 1 1 26 26 A N N 26 120.300 122.839 -2.539 4660 11 . 1 1 26 26 A HA H 26 3.690 4.466 -0.776 4661 11 . 1 1 26 26 A C C 26 179.400 180.114 -0.714 4662 11 . 1 1 26 26 A CA C 26 54.200 55.230 -1.030 4663 11 . 1 1 26 26 A CB C 26 18.300 18.483 -0.183 4664 11 . 1 1 26 26 A H H 26 8.240 8.567 -0.327 4665 11 . 1 1 27 27 R N N 27 117.500 117.666 -0.166 4666 11 . 1 1 27 27 R HA H 27 4.070 4.127 -0.057 4667 11 . 1 1 27 27 R C C 27 178.900 178.874 0.026 4668 11 . 1 1 27 27 R CA C 27 58.500 59.488 -0.988 4669 11 . 1 1 27 27 R CB C 27 29.700 29.965 -0.265 4670 11 . 1 1 27 27 R H H 27 8.080 8.097 -0.017 4671 11 . 1 1 28 28 K N N 28 119.100 117.379 1.721 4672 11 . 1 1 28 28 K HA H 28 4.000 4.103 -0.103 4673 11 . 1 1 28 28 K C C 28 176.900 176.878 0.022 4674 11 . 1 1 28 28 K CA C 28 58.600 58.191 0.409 4675 11 . 1 1 28 28 K CB C 28 32.100 32.542 -0.442 4676 11 . 1 1 28 28 K H H 28 7.520 7.541 -0.021 4677 11 . 1 1 29 29 F N N 29 114.500 117.636 -3.136 4678 11 . 1 1 29 29 F HA H 29 4.930 4.787 0.143 4679 11 . 1 1 29 29 F C C 29 173.600 175.287 -1.687 4680 11 . 1 1 29 29 F CA C 29 55.800 57.643 -1.843 4681 11 . 1 1 29 29 F CB C 29 39.000 40.740 -1.740 4682 11 . 1 1 29 29 F H H 29 7.010 7.611 -0.601 4683 11 . 1 1 30 30 A N N 30 121.600 125.869 -4.269 4684 11 . 1 1 30 30 A HA H 30 4.130 4.446 -0.316 4685 11 . 1 1 30 30 A C C 30 176.700 176.675 0.025 4686 11 . 1 1 30 30 A CA C 30 52.900 51.598 1.302 4687 11 . 1 1 30 30 A CB C 30 17.000 17.564 -0.564 4688 11 . 1 1 30 30 A H H 30 7.830 8.686 -0.856 4689 11 . 1 1 31 31 G N N 31 105.400 109.075 -3.675 4690 11 . 1 1 31 31 G C C 31 173.100 171.755 1.345 4691 11 . 1 1 31 31 G CA C 31 45.100 46.050 -0.950 4692 11 . 1 1 31 31 G H H 31 7.950 8.176 -0.226 4693 11 . 1 1 32 32 T N N 32 115.700 115.443 0.257 4694 11 . 1 1 32 32 T HA H 32 4.580 5.070 -0.490 4695 11 . 1 1 32 32 T C C 32 173.100 173.613 -0.513 4696 11 . 1 1 32 32 T CA C 32 61.900 61.530 0.370 4697 11 . 1 1 32 32 T CB C 32 70.500 71.695 -1.195 4698 11 . 1 1 32 32 T H H 32 8.220 8.523 -0.303 4699 11 . 1 1 33 33 V N N 33 125.300 126.671 -1.371 4700 11 . 1 1 33 33 V HA H 33 5.150 5.020 0.130 4701 11 . 1 1 33 33 V C C 33 175.300 174.732 0.568 4702 11 . 1 1 33 33 V CA C 33 60.800 60.808 -0.008 4703 11 . 1 1 33 33 V CB C 33 34.300 33.882 0.418 4704 11 . 1 1 33 33 V H H 33 8.610 8.784 -0.174 4705 11 . 1 1 34 34 T N N 34 120.200 121.261 -1.061 4706 11 . 1 1 34 34 T HA H 34 4.670 5.170 -0.500 4707 11 . 1 1 34 34 T CA C 34 60.200 60.144 0.056 4708 11 . 1 1 34 34 T CB C 34 71.600 71.360 0.240 4709 11 . 1 1 34 34 T H H 34 8.890 8.648 0.242 4710 11 . 1 1 35 35 Y N N 35 118.100 120.362 -2.262 4711 11 . 1 1 35 35 Y HA H 35 5.720 5.645 0.075 4712 11 . 1 1 35 35 Y C C 35 174.400 172.397 2.003 4713 11 . 1 1 35 35 Y CA C 35 56.200 56.138 0.062 4714 11 . 1 1 35 35 Y CB C 35 41.800 41.339 0.461 4715 11 . 1 1 35 35 Y H H 35 8.360 8.653 -0.293 4716 11 . 1 1 36 36 T N N 36 115.200 115.199 0.001 4717 11 . 1 1 36 36 T HA H 36 4.400 5.093 -0.693 4718 11 . 1 1 36 36 T CA C 36 60.200 59.982 0.218 4719 11 . 1 1 36 36 T CB C 36 71.800 71.753 0.047 4720 11 . 1 1 36 36 T H H 36 9.020 9.064 -0.044 4721 11 . 1 1 37 37 L N N 37 129.300 128.832 0.468 4722 11 . 1 1 37 37 L HA H 37 5.020 5.122 -0.102 4723 11 . 1 1 37 37 L C C 37 174.900 174.026 0.874 4724 11 . 1 1 37 37 L CA C 37 54.400 53.414 0.986 4725 11 . 1 1 37 37 L CB C 37 43.800 45.785 -1.985 4726 11 . 1 1 37 37 L H H 37 8.850 9.145 -0.295 4727 11 . 1 1 38 38 D N N 38 127.200 126.325 0.875 4728 11 . 1 1 38 38 D HA H 38 4.850 4.864 -0.014 4729 11 . 1 1 38 38 D CA C 38 53.000 52.476 0.524 4730 11 . 1 1 38 38 D CB C 38 42.300 41.572 0.728 4731 11 . 1 1 38 38 D H H 38 8.740 8.589 0.151 4732 11 . 1 1 39 39 G N N 39 114.000 115.379 -1.379 4733 11 . 1 1 39 39 G C C 39 174.000 174.789 -0.789 4734 11 . 1 1 39 39 G CA C 39 47.400 47.310 0.090 4735 11 . 1 1 39 39 G H H 39 8.700 8.918 -0.218 4736 11 . 1 1 40 40 N N N 40 124.400 124.787 -0.387 4737 11 . 1 1 40 40 N HA H 40 5.070 5.018 0.052 4738 11 . 1 1 40 40 N C C 40 173.100 173.968 -0.868 4739 11 . 1 1 40 40 N CA C 40 53.200 53.373 -0.173 4740 11 . 1 1 40 40 N CB C 40 39.300 39.030 0.270 4741 11 . 1 1 40 40 N H H 40 8.740 8.731 0.009 4742 11 . 1 1 41 41 D N N 41 118.500 119.520 -1.020 4743 11 . 1 1 41 41 D HA H 41 5.410 5.134 0.276 4744 11 . 1 1 41 41 D C C 41 173.600 173.316 0.284 4745 11 . 1 1 41 41 D CA C 41 53.700 53.411 0.289 4746 11 . 1 1 41 41 D CB C 41 43.800 44.289 -0.489 4747 11 . 1 1 41 41 D H H 41 7.980 7.135 0.845 4748 11 . 1 1 42 42 L N N 42 125.100 125.990 -0.890 4749 11 . 1 1 42 42 L HA H 42 4.960 4.813 0.147 4750 11 . 1 1 42 42 L C C 42 173.600 174.566 -0.966 4751 11 . 1 1 42 42 L CA C 42 53.400 53.393 0.007 4752 11 . 1 1 42 42 L CB C 42 43.700 45.130 -1.430 4753 11 . 1 1 42 42 L H H 42 8.520 9.087 -0.567 4754 11 . 1 1 43 43 E N N 43 127.800 128.166 -0.366 4755 11 . 1 1 43 43 E HA H 43 5.280 5.119 0.161 4756 11 . 1 1 43 43 E C C 43 174.900 175.315 -0.415 4757 11 . 1 1 43 43 E CA C 43 54.500 55.652 -1.152 4758 11 . 1 1 43 43 E CB C 43 32.000 31.341 0.659 4759 11 . 1 1 43 43 E H H 43 8.990 9.091 -0.101 4760 11 . 1 1 44 44 I N N 44 126.300 128.232 -1.932 4761 11 . 1 1 44 44 I HA H 44 4.760 4.972 -0.212 4762 11 . 1 1 44 44 I C C 44 173.800 174.562 -0.762 4763 11 . 1 1 44 44 I CA C 44 60.000 60.247 -0.247 4764 11 . 1 1 44 44 I CB C 44 41.200 40.487 0.713 4765 11 . 1 1 44 44 I H H 44 9.590 9.512 0.078 4766 11 . 1 1 45 45 R N N 45 127.800 128.991 -1.191 4767 11 . 1 1 45 45 R HA H 45 5.250 5.594 -0.344 4768 11 . 1 1 45 45 R C C 45 175.300 174.431 0.869 4769 11 . 1 1 45 45 R CA C 45 55.000 54.456 0.544 4770 11 . 1 1 45 45 R CB C 45 31.700 33.306 -1.606 4771 11 . 1 1 45 45 R H H 45 9.130 9.464 -0.334 4772 11 . 1 1 46 46 I N N 46 125.800 128.304 -2.504 4773 11 . 1 1 46 46 I HA H 46 5.150 4.912 0.238 4774 11 . 1 1 46 46 I C C 46 175.600 175.000 0.600 4775 11 . 1 1 46 46 I CA C 46 60.100 60.085 0.015 4776 11 . 1 1 46 46 I CB C 46 39.900 38.452 1.448 4777 11 . 1 1 46 46 I H H 46 9.180 8.972 0.208 4778 11 . 1 1 47 47 T N N 47 118.800 122.095 -3.295 4779 11 . 1 1 47 47 T HA H 47 5.010 4.616 0.394 4780 11 . 1 1 47 47 T C C 47 174.300 175.269 -0.969 4781 11 . 1 1 47 47 T CA C 47 60.100 62.561 -2.461 4782 11 . 1 1 47 47 T CB C 47 70.900 68.437 2.463 4783 11 . 1 1 47 47 T H H 47 9.020 9.162 -0.142 4784 11 . 1 1 48 48 G N N 48 109.000 115.070 -6.070 4785 11 . 1 1 48 48 G C C 48 174.700 173.762 0.938 4786 11 . 1 1 48 48 G CA C 48 46.200 46.536 -0.336 4787 11 . 1 1 48 48 G H H 48 8.350 8.820 -0.470 4788 11 . 1 1 49 49 V N N 49 114.200 113.508 0.692 4789 11 . 1 1 49 49 V HA H 49 4.260 4.509 -0.249 4790 11 . 1 1 49 49 V CA C 49 58.200 57.874 0.326 4791 11 . 1 1 49 49 V CB C 49 32.500 34.406 -1.906 4792 11 . 1 1 49 49 V H H 49 7.760 7.310 0.450 4793 11 . 1 1 50 50 P HA H 50 4.580 4.747 -0.167 4794 11 . 1 1 50 50 P C C 50 177.200 177.605 -0.405 4795 11 . 1 1 50 50 P CA C 50 61.800 62.340 -0.540 4796 11 . 1 1 50 50 P CB C 50 32.500 32.896 -0.396 4797 11 . 1 1 51 51 E N N 51 123.400 121.370 2.030 4798 11 . 1 1 51 51 E HA H 51 4.000 4.007 -0.007 4799 11 . 1 1 51 51 E C C 51 178.500 178.984 -0.484 4800 11 . 1 1 51 51 E CA C 51 59.500 59.410 0.090 4801 11 . 1 1 51 51 E CB C 51 29.300 28.849 0.451 4802 11 . 1 1 51 51 E H H 51 8.890 8.644 0.246 4803 11 . 1 1 52 52 Q N N 52 115.200 118.337 -3.137 4804 11 . 1 1 52 52 Q HA H 52 4.100 4.138 -0.038 4805 11 . 1 1 52 52 Q C C 52 177.300 177.081 0.219 4806 11 . 1 1 52 52 Q CA C 52 58.600 58.157 0.443 4807 11 . 1 1 52 52 Q CB C 52 27.700 27.892 -0.192 4808 11 . 1 1 52 52 Q H H 52 8.910 8.595 0.315 4809 11 . 1 1 53 53 V N N 53 114.900 119.596 -4.696 4810 11 . 1 1 53 53 V HA H 53 4.120 4.241 -0.121 4811 11 . 1 1 53 53 V C C 53 176.100 177.217 -1.117 4812 11 . 1 1 53 53 V CA C 53 62.100 62.896 -0.796 4813 11 . 1 1 53 53 V CB C 53 31.900 32.320 -0.420 4814 11 . 1 1 53 53 V H H 53 7.080 7.592 -0.512 4815 11 . 1 1 54 54 R N N 54 121.500 123.276 -1.776 4816 11 . 1 1 54 54 R HA H 54 3.620 3.912 -0.292 4817 11 . 1 1 54 54 R C C 54 177.100 178.572 -1.472 4818 11 . 1 1 54 54 R CA C 54 60.400 59.502 0.898 4819 11 . 1 1 54 54 R CB C 54 29.700 29.861 -0.161 4820 11 . 1 1 54 54 R H H 54 7.510 7.977 -0.467 4821 11 . 1 1 55 55 K N N 55 116.800 118.100 -1.300 4822 11 . 1 1 55 55 K HA H 55 3.890 3.971 -0.081 4823 11 . 1 1 55 55 K C C 55 176.000 179.507 -3.507 4824 11 . 1 1 55 55 K CA C 55 59.600 59.703 -0.103 4825 11 . 1 1 55 55 K CB C 55 31.800 32.182 -0.382 4826 11 . 1 1 55 55 K H H 55 8.170 8.145 0.025 4827 11 . 1 1 56 56 E N N 56 120.200 119.969 0.231 4828 11 . 1 1 56 56 E HA H 56 4.050 4.125 -0.075 4829 11 . 1 1 56 56 E CA C 56 59.100 58.892 0.208 4830 11 . 1 1 56 56 E CB C 56 29.200 29.574 -0.374 4831 11 . 1 1 56 56 E H H 56 7.600 7.734 -0.134 4832 11 . 1 1 57 57 L N N 57 120.200 120.194 0.006 4833 11 . 1 1 57 57 L HA H 57 3.970 4.023 -0.053 4834 11 . 1 1 57 57 L C C 57 178.300 178.995 -0.695 4835 11 . 1 1 57 57 L CA C 57 57.700 57.927 -0.227 4836 11 . 1 1 57 57 L CB C 57 42.000 41.530 0.470 4837 11 . 1 1 57 57 L H H 57 7.980 8.097 -0.117 4838 11 . 1 1 58 58 A N N 58 120.600 121.428 -0.828 4839 11 . 1 1 58 58 A HA H 58 3.400 3.974 -0.574 4840 11 . 1 1 58 58 A C C 58 178.600 179.657 -1.057 4841 11 . 1 1 58 58 A CA C 58 55.200 54.926 0.274 4842 11 . 1 1 58 58 A CB C 58 17.600 18.059 -0.459 4843 11 . 1 1 58 58 A H H 58 7.820 8.518 -0.698 4844 11 . 1 1 59 59 K N N 59 116.600 117.774 -1.174 4845 11 . 1 1 59 59 K HA H 59 3.990 4.056 -0.066 4846 11 . 1 1 59 59 K C C 59 179.900 178.225 1.675 4847 11 . 1 1 59 59 K CA C 59 59.400 59.148 0.252 4848 11 . 1 1 59 59 K CB C 59 32.000 32.108 -0.108 4849 11 . 1 1 59 59 K H H 59 7.630 7.542 0.088 4850 11 . 1 1 60 60 E N N 60 120.700 118.872 1.828 4851 11 . 1 1 60 60 E HA H 60 4.390 4.108 0.282 4852 11 . 1 1 60 60 E C C 60 178.100 178.481 -0.381 4853 11 . 1 1 60 60 E CA C 60 58.100 59.608 -1.508 4854 11 . 1 1 60 60 E CB C 60 28.800 29.338 -0.538 4855 11 . 1 1 60 60 E H H 60 7.950 8.455 -0.505 4856 11 . 1 1 61 61 A N N 61 122.400 121.766 0.634 4857 11 . 1 1 61 61 A HA H 61 4.160 4.334 -0.174 4858 11 . 1 1 61 61 A C C 61 179.100 180.114 -1.014 4859 11 . 1 1 61 61 A CA C 61 56.000 55.224 0.776 4860 11 . 1 1 61 61 A CB C 61 17.300 18.702 -1.402 4861 11 . 1 1 61 61 A H H 61 8.300 8.160 0.140 4862 11 . 1 1 62 62 E N N 62 115.600 118.093 -2.493 4863 11 . 1 1 62 62 E HA H 62 4.040 4.069 -0.029 4864 11 . 1 1 62 62 E C C 62 179.200 179.109 0.091 4865 11 . 1 1 62 62 E CA C 62 59.200 59.697 -0.497 4866 11 . 1 1 62 62 E CB C 62 29.300 29.219 0.081 4867 11 . 1 1 62 62 E H H 62 8.100 8.012 0.088 4868 11 . 1 1 63 63 R N N 63 122.800 120.636 2.164 4869 11 . 1 1 63 63 R HA H 63 4.040 4.106 -0.066 4870 11 . 1 1 63 63 R C C 63 179.100 178.706 0.394 4871 11 . 1 1 63 63 R CA C 63 59.600 58.976 0.624 4872 11 . 1 1 63 63 R CB C 63 29.800 29.883 -0.083 4873 11 . 1 1 63 63 R H H 63 8.250 7.448 0.802 4874 11 . 1 1 64 64 L N N 64 120.800 120.132 0.668 4875 11 . 1 1 64 64 L HA H 64 3.870 4.169 -0.299 4876 11 . 1 1 64 64 L C C 64 178.200 179.501 -1.301 4877 11 . 1 1 64 64 L CA C 64 57.500 58.188 -0.688 4878 11 . 1 1 64 64 L CB C 64 42.300 41.704 0.596 4879 11 . 1 1 64 64 L H H 64 8.460 8.297 0.163 4880 11 . 1 1 65 65 A N N 65 120.200 121.720 -1.520 4881 11 . 1 1 65 65 A HA H 65 4.050 4.271 -0.221 4882 11 . 1 1 65 65 A C C 65 179.500 179.626 -0.126 4883 11 . 1 1 65 65 A CA C 65 55.200 55.617 -0.417 4884 11 . 1 1 65 65 A CB C 65 17.900 18.143 -0.243 4885 11 . 1 1 65 65 A H H 65 8.190 8.633 -0.443 4886 11 . 1 1 66 66 K N N 66 116.500 117.647 -1.147 4887 11 . 1 1 66 66 K HA H 66 4.190 4.116 0.074 4888 11 . 1 1 66 66 K C C 66 178.800 179.347 -0.547 4889 11 . 1 1 66 66 K CA C 66 58.900 59.258 -0.358 4890 11 . 1 1 66 66 K CB C 66 32.300 32.312 -0.012 4891 11 . 1 1 66 66 K H H 66 7.700 7.930 -0.230 4892 11 . 1 1 67 67 E N N 67 120.200 121.065 -0.865 4893 11 . 1 1 67 67 E HA H 67 3.840 3.915 -0.075 4894 11 . 1 1 67 67 E C C 67 178.000 177.687 0.313 4895 11 . 1 1 67 67 E CA C 67 59.100 59.310 -0.210 4896 11 . 1 1 67 67 E CB C 67 29.300 29.231 0.069 4897 11 . 1 1 67 67 E H H 67 8.270 8.497 -0.227 4898 11 . 1 1 68 68 F N N 68 113.400 116.088 -2.688 4899 11 . 1 1 68 68 F HA H 68 4.760 4.350 0.410 4900 11 . 1 1 68 68 F C C 68 174.400 174.690 -0.290 4901 11 . 1 1 68 68 F CA C 68 56.300 58.851 -2.551 4902 11 . 1 1 68 68 F CB C 68 39.400 40.221 -0.821 4903 11 . 1 1 68 68 F H H 68 7.800 7.860 -0.060 4904 11 . 1 1 69 69 N N N 69 118.200 114.054 4.146 4905 11 . 1 1 69 69 N HA H 69 4.510 4.270 0.240 4906 11 . 1 1 69 69 N CA C 69 54.200 54.386 -0.186 4907 11 . 1 1 69 69 N CB C 69 37.000 36.757 0.243 4908 11 . 1 1 69 69 N H H 69 7.950 8.086 -0.136 4909 11 . 1 1 70 70 I N N 70 113.900 114.163 -0.263 4910 11 . 1 1 70 70 I HA H 70 4.950 4.826 0.124 4911 11 . 1 1 70 70 I CA C 70 59.800 59.152 0.648 4912 11 . 1 1 70 70 I CB C 70 40.000 40.323 -0.323 4913 11 . 1 1 70 70 I H H 70 8.480 8.053 0.427 4914 11 . 1 1 71 71 T N N 71 113.600 119.245 -5.645 4915 11 . 1 1 71 71 T HA H 71 4.820 4.835 -0.015 4916 11 . 1 1 71 71 T C C 71 173.500 174.070 -0.570 4917 11 . 1 1 71 71 T CA C 71 61.500 62.262 -0.762 4918 11 . 1 1 71 71 T CB C 71 71.200 70.683 0.517 4919 11 . 1 1 71 71 T H H 71 8.520 8.923 -0.403 4920 11 . 1 1 72 72 V N N 72 122.600 121.861 0.739 4921 11 . 1 1 72 72 V HA H 72 5.330 4.755 0.575 4922 11 . 1 1 72 72 V C C 72 173.200 173.559 -0.359 4923 11 . 1 1 72 72 V CA C 72 59.200 60.130 -0.930 4924 11 . 1 1 72 72 V CB C 72 35.800 35.207 0.593 4925 11 . 1 1 72 72 V H H 72 8.720 8.613 0.107 4926 11 . 1 1 73 73 T N N 73 119.300 120.567 -1.267 4927 11 . 1 1 73 73 T HA H 73 4.410 5.328 -0.918 4928 11 . 1 1 73 73 T CA C 73 60.100 59.040 1.060 4929 11 . 1 1 73 73 T CB C 73 71.800 71.606 0.194 4930 11 . 1 1 73 73 T H H 73 8.430 8.596 -0.166 4931 11 . 1 1 74 74 Y N N 74 118.100 119.905 -1.805 4932 11 . 1 1 74 74 Y HA H 74 5.530 5.330 0.200 4933 11 . 1 1 74 74 Y CA C 74 55.900 56.449 -0.549 4934 11 . 1 1 74 74 Y CB C 74 41.600 41.783 -0.183 4935 11 . 1 1 74 74 Y H H 74 8.120 8.960 -0.840 4936 11 . 1 1 75 75 T N N 75 115.000 116.597 -1.597 4937 11 . 1 1 75 75 T HA H 75 4.590 5.038 -0.448 4938 11 . 1 1 75 75 T CA C 75 60.700 61.626 -0.926 4939 11 . 1 1 75 75 T CB C 75 71.700 71.031 0.669 4940 11 . 1 1 75 75 T H H 75 8.810 9.082 -0.272 4941 11 . 1 1 76 76 I N N 76 124.400 127.951 -3.551 4942 11 . 1 1 76 76 I HA H 76 4.800 4.657 0.143 4943 11 . 1 1 76 76 I C C 76 175.300 174.909 0.391 4944 11 . 1 1 76 76 I CA C 76 59.900 60.401 -0.501 4945 11 . 1 1 76 76 I CB C 76 39.500 38.012 1.488 4946 11 . 1 1 76 76 I H H 76 8.650 9.265 -0.615 4947 11 . 1 1 77 77 R N N 77 125.900 127.101 -1.201 4948 11 . 1 1 77 77 R HA H 77 4.570 4.539 0.031 4949 11 . 1 1 77 77 R CA C 77 55.100 55.716 -0.616 4950 11 . 1 1 77 77 R CB C 77 32.500 30.055 2.445 4951 11 . 1 1 77 77 R H H 77 8.680 8.283 0.397 4952 11 . 1 1 78 78 L N N 78 124.400 127.242 -2.842 4953 11 . 1 1 78 78 L HA H 78 4.320 4.863 -0.543 4954 11 . 1 1 78 78 L C C 78 177.000 176.270 0.730 4955 11 . 1 1 78 78 L CA C 78 55.200 54.233 0.967 4956 11 . 1 1 78 78 L CB C 78 42.200 43.981 -1.781 4957 11 . 1 1 78 78 L H H 78 8.500 8.942 -0.442 4958 11 . 1 1 79 79 E N N 79 121.300 127.271 -5.971 4959 11 . 1 1 79 79 E HA H 79 4.150 4.623 -0.473 4960 11 . 1 1 79 79 E C C 79 173.700 175.555 -1.855 4961 11 . 1 1 79 79 E CA C 79 55.400 56.710 -1.310 4962 11 . 1 1 79 79 E CB C 79 30.100 29.704 0.396 4963 11 . 1 1 79 79 E H H 79 8.310 8.800 -0.490 4964 11 . 1 1 80 80 H N N 80 125.300 127.820 -2.520 4965 11 . 1 1 80 80 H HA H 80 4.580 5.457 -0.877 4966 11 . 1 1 80 80 H CA C 80 57.100 53.681 3.419 4967 11 . 1 1 80 80 H CB C 80 30.300 32.679 -2.379 4968 11 . 1 1 80 80 H H H 80 8.090 8.949 -0.859 4969 12 . 1 1 2 2 E N N 2 121.100 126.243 -5.143 4970 12 . 1 1 2 2 E HA H 2 5.260 5.269 -0.009 4971 12 . 1 1 2 2 E C C 2 174.300 174.733 -0.433 4972 12 . 1 1 2 2 E CA C 2 54.300 54.532 -0.232 4973 12 . 1 1 2 2 E CB C 2 32.400 33.450 -1.050 4974 12 . 1 1 2 2 E H H 2 8.720 9.095 -0.375 4975 12 . 1 1 3 3 M N N 3 122.600 120.920 1.680 4976 12 . 1 1 3 3 M HA H 3 5.120 5.288 -0.168 4977 12 . 1 1 3 3 M C C 3 172.600 173.817 -1.217 4978 12 . 1 1 3 3 M CA C 3 54.600 53.909 0.691 4979 12 . 1 1 3 3 M CB C 3 37.000 35.583 1.417 4980 12 . 1 1 3 3 M H H 3 8.990 8.893 0.097 4981 12 . 1 1 4 4 D N N 4 126.300 122.014 4.286 4982 12 . 1 1 4 4 D HA H 4 5.650 5.562 0.088 4983 12 . 1 1 4 4 D C C 4 175.000 175.189 -0.189 4984 12 . 1 1 4 4 D CA C 4 52.600 53.240 -0.640 4985 12 . 1 1 4 4 D CB C 4 41.800 43.082 -1.282 4986 12 . 1 1 4 4 D H H 4 8.810 9.224 -0.414 4987 12 . 1 1 5 5 I N N 5 124.600 125.357 -0.757 4988 12 . 1 1 5 5 I HA H 5 4.470 4.804 -0.334 4989 12 . 1 1 5 5 I C C 5 173.600 174.867 -1.267 4990 12 . 1 1 5 5 I CA C 5 60.500 60.534 -0.034 4991 12 . 1 1 5 5 I CB C 5 41.100 39.972 1.128 4992 12 . 1 1 5 5 I H H 5 9.520 9.510 0.010 4993 12 . 1 1 6 6 R N N 6 127.500 127.463 0.037 4994 12 . 1 1 6 6 R HA H 6 5.410 5.352 0.058 4995 12 . 1 1 6 6 R C C 6 175.300 175.031 0.269 4996 12 . 1 1 6 6 R CA C 6 54.400 54.896 -0.496 4997 12 . 1 1 6 6 R CB C 6 32.500 31.904 0.596 4998 12 . 1 1 6 6 R H H 6 8.970 9.070 -0.100 4999 12 . 1 1 7 7 F N N 7 125.400 123.068 2.332 5000 12 . 1 1 7 7 F HA H 7 5.720 5.108 0.612 5001 12 . 1 1 7 7 F C C 7 174.800 175.115 -0.315 5002 12 . 1 1 7 7 F CA C 7 56.000 57.337 -1.337 5003 12 . 1 1 7 7 F CB C 7 42.300 41.320 0.980 5004 12 . 1 1 7 7 F H H 7 9.530 9.436 0.094 5005 12 . 1 1 8 8 R N N 8 121.100 121.876 -0.776 5006 12 . 1 1 8 8 R HA H 8 5.700 5.857 -0.157 5007 12 . 1 1 8 8 R C C 8 175.400 175.383 0.017 5008 12 . 1 1 8 8 R CA C 8 54.500 55.076 -0.576 5009 12 . 1 1 8 8 R CB C 8 33.800 33.731 0.069 5010 12 . 1 1 8 8 R H H 8 8.770 9.422 -0.652 5011 12 . 1 1 9 9 G N N 9 111.500 112.822 -1.322 5012 12 . 1 1 9 9 G C C 9 171.200 172.815 -1.615 5013 12 . 1 1 9 9 G CA C 9 45.200 45.682 -0.482 5014 12 . 1 1 9 9 G H H 9 8.630 8.585 0.045 5015 12 . 1 1 10 10 D N N 10 117.300 117.376 -0.076 5016 12 . 1 1 10 10 D HA H 10 4.710 4.827 -0.117 5017 12 . 1 1 10 10 D C C 10 175.300 175.647 -0.347 5018 12 . 1 1 10 10 D CA C 10 53.400 54.177 -0.777 5019 12 . 1 1 10 10 D CB C 10 41.400 41.991 -0.591 5020 12 . 1 1 10 10 D H H 10 8.230 8.670 -0.440 5021 12 . 1 1 11 11 D N N 11 119.000 120.621 -1.621 5022 12 . 1 1 11 11 D HA H 11 4.690 4.608 0.082 5023 12 . 1 1 11 11 D C C 11 175.500 176.001 -0.501 5024 12 . 1 1 11 11 D CA C 11 52.600 53.792 -1.192 5025 12 . 1 1 11 11 D CB C 11 41.500 41.475 0.025 5026 12 . 1 1 11 11 D H H 11 7.400 7.794 -0.394 5027 12 . 1 1 12 12 L N N 12 125.800 128.983 -3.183 5028 12 . 1 1 12 12 L HA H 12 3.850 4.426 -0.576 5029 12 . 1 1 12 12 L C C 12 179.100 178.775 0.325 5030 12 . 1 1 12 12 L CA C 12 57.800 58.697 -0.897 5031 12 . 1 1 12 12 L CB C 12 41.700 41.183 0.517 5032 12 . 1 1 12 12 L H H 12 8.520 8.744 -0.224 5033 12 . 1 1 13 13 E N N 13 119.800 118.656 1.144 5034 12 . 1 1 13 13 E HA H 13 3.980 4.019 -0.039 5035 12 . 1 1 13 13 E C C 13 178.600 179.341 -0.741 5036 12 . 1 1 13 13 E CA C 13 59.300 59.477 -0.177 5037 12 . 1 1 13 13 E CB C 13 29.100 29.007 0.093 5038 12 . 1 1 13 13 E H H 13 8.140 8.309 -0.169 5039 12 . 1 1 14 14 A N N 14 122.200 122.777 -0.577 5040 12 . 1 1 14 14 A HA H 14 3.380 3.802 -0.422 5041 12 . 1 1 14 14 A C C 14 179.300 179.774 -0.474 5042 12 . 1 1 14 14 A CA C 14 54.400 54.657 -0.257 5043 12 . 1 1 14 14 A CB C 14 18.700 18.087 0.613 5044 12 . 1 1 14 14 A H H 14 7.460 7.978 -0.518 5045 12 . 1 1 15 15 F N N 15 115.400 115.863 -0.463 5046 12 . 1 1 15 15 F HA H 15 3.850 4.074 -0.224 5047 12 . 1 1 15 15 F C C 15 177.000 178.022 -1.022 5048 12 . 1 1 15 15 F CA C 15 57.700 61.643 -3.943 5049 12 . 1 1 15 15 F CB C 15 37.500 38.578 -1.078 5050 12 . 1 1 15 15 F H H 15 7.380 7.408 -0.028 5051 12 . 1 1 16 16 E N N 16 118.800 119.397 -0.597 5052 12 . 1 1 16 16 E HA H 16 3.660 3.754 -0.094 5053 12 . 1 1 16 16 E C C 16 178.700 178.403 0.297 5054 12 . 1 1 16 16 E CA C 16 59.800 59.845 -0.045 5055 12 . 1 1 16 16 E CB C 16 29.100 29.269 -0.169 5056 12 . 1 1 16 16 E H H 16 7.990 8.351 -0.361 5057 12 . 1 1 17 17 K N N 17 118.200 118.984 -0.784 5058 12 . 1 1 17 17 K HA H 17 3.780 3.857 -0.077 5059 12 . 1 1 17 17 K C C 17 179.000 178.574 0.426 5060 12 . 1 1 17 17 K CA C 17 59.600 58.924 0.676 5061 12 . 1 1 17 17 K CB C 17 32.400 31.678 0.722 5062 12 . 1 1 17 17 K H H 17 7.550 8.028 -0.478 5063 12 . 1 1 18 18 A N N 18 122.400 121.709 0.691 5064 12 . 1 1 18 18 A HA H 18 3.890 3.706 0.184 5065 12 . 1 1 18 18 A C C 18 178.900 179.474 -0.574 5066 12 . 1 1 18 18 A CA C 18 54.800 54.680 0.120 5067 12 . 1 1 18 18 A CB C 18 17.100 18.113 -1.013 5068 12 . 1 1 18 18 A H H 18 8.060 7.471 0.589 5069 12 . 1 1 19 19 L N N 19 118.700 119.294 -0.594 5070 12 . 1 1 19 19 L HA H 19 3.690 3.961 -0.271 5071 12 . 1 1 19 19 L C C 19 177.700 178.309 -0.609 5072 12 . 1 1 19 19 L CA C 19 57.900 57.483 0.417 5073 12 . 1 1 19 19 L CB C 19 41.700 41.361 0.339 5074 12 . 1 1 19 19 L H H 19 8.280 7.845 0.435 5075 12 . 1 1 20 20 K N N 20 116.600 118.599 -1.999 5076 12 . 1 1 20 20 K HA H 20 3.780 3.793 -0.013 5077 12 . 1 1 20 20 K C C 20 179.700 178.810 0.890 5078 12 . 1 1 20 20 K CA C 20 60.000 59.665 0.335 5079 12 . 1 1 20 20 K CB C 20 32.400 32.288 0.112 5080 12 . 1 1 20 20 K H H 20 7.760 8.453 -0.693 5081 12 . 1 1 21 21 E N N 21 118.700 119.772 -1.072 5082 12 . 1 1 21 21 E HA H 21 4.300 4.036 0.264 5083 12 . 1 1 21 21 E C C 21 178.500 179.354 -0.854 5084 12 . 1 1 21 21 E CA C 21 58.400 59.461 -1.061 5085 12 . 1 1 21 21 E CB C 21 29.100 29.333 -0.233 5086 12 . 1 1 21 21 E H H 21 7.750 7.769 -0.019 5087 12 . 1 1 22 22 M N N 22 119.100 119.202 -0.102 5088 12 . 1 1 22 22 M HA H 22 4.390 4.168 0.222 5089 12 . 1 1 22 22 M C C 22 178.800 178.771 0.029 5090 12 . 1 1 22 22 M CA C 22 57.300 58.694 -1.394 5091 12 . 1 1 22 22 M CB C 22 31.200 32.923 -1.723 5092 12 . 1 1 22 22 M H H 22 8.300 7.832 0.468 5093 12 . 1 1 23 23 I N N 23 120.200 119.380 0.820 5094 12 . 1 1 23 23 I HA H 23 3.550 3.654 -0.104 5095 12 . 1 1 23 23 I C C 23 177.600 177.898 -0.298 5096 12 . 1 1 23 23 I CA C 23 66.100 64.970 1.130 5097 12 . 1 1 23 23 I CB C 23 37.700 37.326 0.374 5098 12 . 1 1 23 23 I H H 23 8.460 8.310 0.150 5099 12 . 1 1 24 24 R N N 24 120.200 120.966 -0.766 5100 12 . 1 1 24 24 R HA H 24 3.890 3.882 0.008 5101 12 . 1 1 24 24 R C C 24 179.400 178.993 0.407 5102 12 . 1 1 24 24 R CA C 24 59.900 59.990 -0.090 5103 12 . 1 1 24 24 R CB C 24 30.200 30.007 0.193 5104 12 . 1 1 24 24 R H H 24 7.720 8.212 -0.492 5105 12 . 1 1 25 25 Q N N 25 117.100 118.102 -1.002 5106 12 . 1 1 25 25 Q HA H 25 3.930 4.113 -0.183 5107 12 . 1 1 25 25 Q C C 25 177.600 178.772 -1.172 5108 12 . 1 1 25 25 Q CA C 25 58.000 58.727 -0.727 5109 12 . 1 1 25 25 Q CB C 25 27.800 28.423 -0.623 5110 12 . 1 1 25 25 Q H H 25 8.190 8.208 -0.018 5111 12 . 1 1 26 26 A N N 26 120.300 122.494 -2.194 5112 12 . 1 1 26 26 A HA H 26 3.690 4.324 -0.634 5113 12 . 1 1 26 26 A C C 26 179.400 180.120 -0.720 5114 12 . 1 1 26 26 A CA C 26 54.200 55.184 -0.984 5115 12 . 1 1 26 26 A CB C 26 18.300 18.457 -0.157 5116 12 . 1 1 26 26 A H H 26 8.240 8.428 -0.188 5117 12 . 1 1 27 27 R N N 27 117.500 117.619 -0.119 5118 12 . 1 1 27 27 R HA H 27 4.070 4.133 -0.063 5119 12 . 1 1 27 27 R C C 27 178.900 178.050 0.850 5120 12 . 1 1 27 27 R CA C 27 58.500 59.358 -0.858 5121 12 . 1 1 27 27 R CB C 27 29.700 29.943 -0.243 5122 12 . 1 1 27 27 R H H 27 8.080 8.351 -0.271 5123 12 . 1 1 28 28 K N N 28 119.100 116.841 2.259 5124 12 . 1 1 28 28 K HA H 28 4.000 4.111 -0.111 5125 12 . 1 1 28 28 K C C 28 176.900 176.014 0.886 5126 12 . 1 1 28 28 K CA C 28 58.600 57.456 1.144 5127 12 . 1 1 28 28 K CB C 28 32.100 32.769 -0.669 5128 12 . 1 1 28 28 K H H 28 7.520 7.586 -0.066 5129 12 . 1 1 29 29 F N N 29 114.500 117.920 -3.420 5130 12 . 1 1 29 29 F HA H 29 4.930 5.008 -0.078 5131 12 . 1 1 29 29 F C C 29 173.600 174.780 -1.180 5132 12 . 1 1 29 29 F CA C 29 55.800 56.711 -0.911 5133 12 . 1 1 29 29 F CB C 29 39.000 41.271 -2.271 5134 12 . 1 1 29 29 F H H 29 7.010 7.763 -0.753 5135 12 . 1 1 30 30 A N N 30 121.600 125.529 -3.929 5136 12 . 1 1 30 30 A HA H 30 4.130 4.605 -0.475 5137 12 . 1 1 30 30 A C C 30 176.700 177.012 -0.312 5138 12 . 1 1 30 30 A CA C 30 52.900 51.641 1.259 5139 12 . 1 1 30 30 A CB C 30 17.000 18.213 -1.213 5140 12 . 1 1 30 30 A H H 30 7.830 8.724 -0.894 5141 12 . 1 1 31 31 G N N 31 105.400 109.223 -3.823 5142 12 . 1 1 31 31 G C C 31 173.100 171.769 1.331 5143 12 . 1 1 31 31 G CA C 31 45.100 46.124 -1.024 5144 12 . 1 1 31 31 G H H 31 7.950 8.100 -0.150 5145 12 . 1 1 32 32 T N N 32 115.700 115.222 0.478 5146 12 . 1 1 32 32 T HA H 32 4.580 5.014 -0.434 5147 12 . 1 1 32 32 T C C 32 173.100 173.743 -0.643 5148 12 . 1 1 32 32 T CA C 32 61.900 61.567 0.333 5149 12 . 1 1 32 32 T CB C 32 70.500 72.000 -1.500 5150 12 . 1 1 32 32 T H H 32 8.220 8.376 -0.156 5151 12 . 1 1 33 33 V N N 33 125.300 127.722 -2.422 5152 12 . 1 1 33 33 V HA H 33 5.150 5.098 0.052 5153 12 . 1 1 33 33 V C C 33 175.300 175.224 0.076 5154 12 . 1 1 33 33 V CA C 33 60.800 60.798 0.002 5155 12 . 1 1 33 33 V CB C 33 34.300 34.264 0.036 5156 12 . 1 1 33 33 V H H 33 8.610 9.179 -0.569 5157 12 . 1 1 34 34 T N N 34 120.200 120.016 0.184 5158 12 . 1 1 34 34 T HA H 34 4.670 5.327 -0.657 5159 12 . 1 1 34 34 T CA C 34 60.200 60.665 -0.465 5160 12 . 1 1 34 34 T CB C 34 71.600 70.413 1.187 5161 12 . 1 1 34 34 T H H 34 8.890 9.100 -0.210 5162 12 . 1 1 35 35 Y N N 35 118.100 119.589 -1.489 5163 12 . 1 1 35 35 Y HA H 35 5.720 6.273 -0.553 5164 12 . 1 1 35 35 Y C C 35 174.400 173.211 1.189 5165 12 . 1 1 35 35 Y CA C 35 56.200 55.400 0.800 5166 12 . 1 1 35 35 Y CB C 35 41.800 42.423 -0.623 5167 12 . 1 1 35 35 Y H H 35 8.360 8.656 -0.296 5168 12 . 1 1 36 36 T N N 36 115.200 113.313 1.887 5169 12 . 1 1 36 36 T HA H 36 4.400 5.055 -0.655 5170 12 . 1 1 36 36 T CA C 36 60.200 60.353 -0.153 5171 12 . 1 1 36 36 T CB C 36 71.800 71.727 0.073 5172 12 . 1 1 36 36 T H H 36 9.020 8.920 0.100 5173 12 . 1 1 37 37 L N N 37 129.300 125.726 3.574 5174 12 . 1 1 37 37 L HA H 37 5.020 5.288 -0.268 5175 12 . 1 1 37 37 L C C 37 174.900 175.489 -0.589 5176 12 . 1 1 37 37 L CA C 37 54.400 53.541 0.859 5177 12 . 1 1 37 37 L CB C 37 43.800 44.066 -0.266 5178 12 . 1 1 37 37 L H H 37 8.850 9.037 -0.187 5179 12 . 1 1 38 38 D N N 38 127.200 124.026 3.174 5180 12 . 1 1 38 38 D HA H 38 4.850 4.814 0.036 5181 12 . 1 1 38 38 D CA C 38 53.000 52.625 0.375 5182 12 . 1 1 38 38 D CB C 38 42.300 41.825 0.475 5183 12 . 1 1 38 38 D H H 38 8.740 8.688 0.052 5184 12 . 1 1 39 39 G N N 39 114.000 115.830 -1.830 5185 12 . 1 1 39 39 G C C 39 174.000 174.422 -0.422 5186 12 . 1 1 39 39 G CA C 39 47.400 47.274 0.126 5187 12 . 1 1 39 39 G H H 39 8.700 8.931 -0.231 5188 12 . 1 1 40 40 N N N 40 124.400 123.185 1.215 5189 12 . 1 1 40 40 N HA H 40 5.070 5.197 -0.127 5190 12 . 1 1 40 40 N C C 40 173.100 174.062 -0.962 5191 12 . 1 1 40 40 N CA C 40 53.200 53.004 0.196 5192 12 . 1 1 40 40 N CB C 40 39.300 40.140 -0.840 5193 12 . 1 1 40 40 N H H 40 8.740 8.652 0.088 5194 12 . 1 1 41 41 D N N 41 118.500 118.992 -0.492 5195 12 . 1 1 41 41 D HA H 41 5.410 5.192 0.218 5196 12 . 1 1 41 41 D C C 41 173.600 175.161 -1.561 5197 12 . 1 1 41 41 D CA C 41 53.700 53.051 0.649 5198 12 . 1 1 41 41 D CB C 41 43.800 42.928 0.872 5199 12 . 1 1 41 41 D H H 41 7.980 7.905 0.075 5200 12 . 1 1 42 42 L N N 42 125.100 126.290 -1.190 5201 12 . 1 1 42 42 L HA H 42 4.960 5.204 -0.244 5202 12 . 1 1 42 42 L C C 42 173.600 174.860 -1.260 5203 12 . 1 1 42 42 L CA C 42 53.400 54.010 -0.610 5204 12 . 1 1 42 42 L CB C 42 43.700 44.666 -0.966 5205 12 . 1 1 42 42 L H H 42 8.520 9.269 -0.749 5206 12 . 1 1 43 43 E N N 43 127.800 126.378 1.422 5207 12 . 1 1 43 43 E HA H 43 5.280 4.786 0.494 5208 12 . 1 1 43 43 E C C 43 174.900 175.296 -0.396 5209 12 . 1 1 43 43 E CA C 43 54.500 56.009 -1.509 5210 12 . 1 1 43 43 E CB C 43 32.000 30.237 1.763 5211 12 . 1 1 43 43 E H H 43 8.990 8.914 0.076 5212 12 . 1 1 44 44 I N N 44 126.300 126.733 -0.433 5213 12 . 1 1 44 44 I HA H 44 4.760 5.080 -0.320 5214 12 . 1 1 44 44 I C C 44 173.800 174.496 -0.696 5215 12 . 1 1 44 44 I CA C 44 60.000 60.026 -0.026 5216 12 . 1 1 44 44 I CB C 44 41.200 39.175 2.025 5217 12 . 1 1 44 44 I H H 44 9.590 9.231 0.359 5218 12 . 1 1 45 45 R N N 45 127.800 128.671 -0.871 5219 12 . 1 1 45 45 R HA H 45 5.250 5.243 0.007 5220 12 . 1 1 45 45 R C C 45 175.300 174.485 0.815 5221 12 . 1 1 45 45 R CA C 45 55.000 54.538 0.462 5222 12 . 1 1 45 45 R CB C 45 31.700 32.768 -1.068 5223 12 . 1 1 45 45 R H H 45 9.130 9.583 -0.453 5224 12 . 1 1 46 46 I N N 46 125.800 128.383 -2.583 5225 12 . 1 1 46 46 I HA H 46 5.150 4.878 0.272 5226 12 . 1 1 46 46 I C C 46 175.600 174.773 0.827 5227 12 . 1 1 46 46 I CA C 46 60.100 60.019 0.081 5228 12 . 1 1 46 46 I CB C 46 39.900 38.833 1.067 5229 12 . 1 1 46 46 I H H 46 9.180 9.239 -0.059 5230 12 . 1 1 47 47 T N N 47 118.800 121.985 -3.185 5231 12 . 1 1 47 47 T HA H 47 5.010 4.866 0.144 5232 12 . 1 1 47 47 T C C 47 174.300 175.542 -1.242 5233 12 . 1 1 47 47 T CA C 47 60.100 60.805 -0.705 5234 12 . 1 1 47 47 T CB C 47 70.900 70.079 0.821 5235 12 . 1 1 47 47 T H H 47 9.020 9.186 -0.166 5236 12 . 1 1 48 48 G N N 48 109.000 114.621 -5.621 5237 12 . 1 1 48 48 G C C 48 174.700 174.628 0.072 5238 12 . 1 1 48 48 G CA C 48 46.200 45.300 0.900 5239 12 . 1 1 48 48 G H H 48 8.350 8.742 -0.392 5240 12 . 1 1 49 49 V N N 49 114.200 120.050 -5.850 5241 12 . 1 1 49 49 V HA H 49 4.260 4.023 0.237 5242 12 . 1 1 49 49 V CA C 49 58.200 60.861 -2.661 5243 12 . 1 1 49 49 V CB C 49 32.500 31.564 0.936 5244 12 . 1 1 49 49 V H H 49 7.760 7.809 -0.049 5245 12 . 1 1 50 50 P HA H 50 4.580 4.617 -0.037 5246 12 . 1 1 50 50 P C C 50 177.200 176.936 0.264 5247 12 . 1 1 50 50 P CA C 50 61.800 61.971 -0.171 5248 12 . 1 1 50 50 P CB C 50 32.500 33.079 -0.579 5249 12 . 1 1 51 51 E N N 51 123.400 121.830 1.570 5250 12 . 1 1 51 51 E HA H 51 4.000 3.918 0.082 5251 12 . 1 1 51 51 E C C 51 178.500 178.195 0.305 5252 12 . 1 1 51 51 E CA C 51 59.500 59.539 -0.039 5253 12 . 1 1 51 51 E CB C 51 29.300 29.593 -0.293 5254 12 . 1 1 51 51 E H H 51 8.890 9.116 -0.226 5255 12 . 1 1 52 52 Q N N 52 115.200 118.067 -2.867 5256 12 . 1 1 52 52 Q HA H 52 4.100 4.072 0.028 5257 12 . 1 1 52 52 Q C C 52 177.300 177.628 -0.328 5258 12 . 1 1 52 52 Q CA C 52 58.600 58.254 0.346 5259 12 . 1 1 52 52 Q CB C 52 27.700 28.546 -0.846 5260 12 . 1 1 52 52 Q H H 52 8.910 8.214 0.696 5261 12 . 1 1 53 53 V N N 53 114.900 120.727 -5.827 5262 12 . 1 1 53 53 V HA H 53 4.120 3.649 0.471 5263 12 . 1 1 53 53 V C C 53 176.100 177.488 -1.388 5264 12 . 1 1 53 53 V CA C 53 62.100 66.026 -3.926 5265 12 . 1 1 53 53 V CB C 53 31.900 31.554 0.346 5266 12 . 1 1 53 53 V H H 53 7.080 7.569 -0.489 5267 12 . 1 1 54 54 R N N 54 121.500 120.154 1.346 5268 12 . 1 1 54 54 R HA H 54 3.620 3.889 -0.269 5269 12 . 1 1 54 54 R C C 54 177.100 178.333 -1.233 5270 12 . 1 1 54 54 R CA C 54 60.400 59.782 0.618 5271 12 . 1 1 54 54 R CB C 54 29.700 29.936 -0.236 5272 12 . 1 1 54 54 R H H 54 7.510 8.221 -0.711 5273 12 . 1 1 55 55 K N N 55 116.800 117.779 -0.979 5274 12 . 1 1 55 55 K HA H 55 3.890 3.987 -0.097 5275 12 . 1 1 55 55 K C C 55 176.000 178.587 -2.587 5276 12 . 1 1 55 55 K CA C 55 59.600 59.150 0.450 5277 12 . 1 1 55 55 K CB C 55 31.800 32.001 -0.201 5278 12 . 1 1 55 55 K H H 55 8.170 7.738 0.432 5279 12 . 1 1 56 56 E N N 56 120.200 119.606 0.594 5280 12 . 1 1 56 56 E HA H 56 4.050 4.086 -0.036 5281 12 . 1 1 56 56 E CA C 56 59.100 58.840 0.260 5282 12 . 1 1 56 56 E CB C 56 29.200 30.187 -0.987 5283 12 . 1 1 56 56 E H H 56 7.600 7.926 -0.326 5284 12 . 1 1 57 57 L N N 57 120.200 120.565 -0.365 5285 12 . 1 1 57 57 L HA H 57 3.970 3.983 -0.013 5286 12 . 1 1 57 57 L C C 57 178.300 178.575 -0.275 5287 12 . 1 1 57 57 L CA C 57 57.700 57.639 0.061 5288 12 . 1 1 57 57 L CB C 57 42.000 41.827 0.173 5289 12 . 1 1 57 57 L H H 57 7.980 8.286 -0.306 5290 12 . 1 1 58 58 A N N 58 120.600 121.543 -0.943 5291 12 . 1 1 58 58 A HA H 58 3.400 3.755 -0.355 5292 12 . 1 1 58 58 A C C 58 178.600 179.047 -0.447 5293 12 . 1 1 58 58 A CA C 58 55.200 55.544 -0.344 5294 12 . 1 1 58 58 A CB C 58 17.600 18.768 -1.168 5295 12 . 1 1 58 58 A H H 58 7.820 8.399 -0.579 5296 12 . 1 1 59 59 K N N 59 116.600 118.564 -1.964 5297 12 . 1 1 59 59 K HA H 59 3.990 3.904 0.086 5298 12 . 1 1 59 59 K C C 59 179.900 177.908 1.992 5299 12 . 1 1 59 59 K CA C 59 59.400 59.605 -0.205 5300 12 . 1 1 59 59 K CB C 59 32.000 32.085 -0.085 5301 12 . 1 1 59 59 K H H 59 7.630 7.739 -0.109 5302 12 . 1 1 60 60 E N N 60 120.700 118.642 2.058 5303 12 . 1 1 60 60 E HA H 60 4.390 4.122 0.268 5304 12 . 1 1 60 60 E C C 60 178.100 178.305 -0.205 5305 12 . 1 1 60 60 E CA C 60 58.100 59.478 -1.378 5306 12 . 1 1 60 60 E CB C 60 28.800 29.292 -0.492 5307 12 . 1 1 60 60 E H H 60 7.950 8.107 -0.157 5308 12 . 1 1 61 61 A N N 61 122.400 122.067 0.333 5309 12 . 1 1 61 61 A HA H 61 4.160 4.361 -0.201 5310 12 . 1 1 61 61 A C C 61 179.100 180.057 -0.957 5311 12 . 1 1 61 61 A CA C 61 56.000 54.994 1.006 5312 12 . 1 1 61 61 A CB C 61 17.300 18.639 -1.339 5313 12 . 1 1 61 61 A H H 61 8.300 8.157 0.143 5314 12 . 1 1 62 62 E N N 62 115.600 117.817 -2.217 5315 12 . 1 1 62 62 E C C 62 179.200 179.100 0.100 5316 12 . 1 1 62 62 E CA C 62 59.200 59.667 -0.467 5317 12 . 1 1 62 62 E CB C 62 29.300 29.480 -0.180 5318 12 . 1 1 62 62 E H H 62 8.100 7.707 0.393 5319 12 . 1 1 63 63 R N N 63 122.800 120.643 2.157 5320 12 . 1 1 63 63 R HA H 63 4.040 4.119 -0.079 5321 12 . 1 1 63 63 R C C 63 179.100 179.006 0.094 5322 12 . 1 1 63 63 R CA C 63 59.600 58.993 0.607 5323 12 . 1 1 63 63 R CB C 63 29.800 29.871 -0.071 5324 12 . 1 1 63 63 R H H 63 8.250 7.304 0.946 5325 12 . 1 1 64 64 L N N 64 120.800 120.186 0.614 5326 12 . 1 1 64 64 L HA H 64 3.870 4.374 -0.504 5327 12 . 1 1 64 64 L C C 64 178.200 179.499 -1.299 5328 12 . 1 1 64 64 L CA C 64 57.500 58.187 -0.687 5329 12 . 1 1 64 64 L CB C 64 42.300 41.717 0.583 5330 12 . 1 1 64 64 L H H 64 8.460 8.453 0.007 5331 12 . 1 1 65 65 A N N 65 120.200 122.075 -1.875 5332 12 . 1 1 65 65 A HA H 65 4.050 4.244 -0.194 5333 12 . 1 1 65 65 A C C 65 179.500 179.723 -0.223 5334 12 . 1 1 65 65 A CA C 65 55.200 55.746 -0.546 5335 12 . 1 1 65 65 A CB C 65 17.900 18.602 -0.702 5336 12 . 1 1 65 65 A H H 65 8.190 8.635 -0.445 5337 12 . 1 1 66 66 K N N 66 116.500 117.418 -0.918 5338 12 . 1 1 66 66 K HA H 66 4.190 3.970 0.220 5339 12 . 1 1 66 66 K C C 66 178.800 179.396 -0.596 5340 12 . 1 1 66 66 K CA C 66 58.900 59.769 -0.869 5341 12 . 1 1 66 66 K CB C 66 32.300 32.351 -0.051 5342 12 . 1 1 66 66 K H H 66 7.700 8.204 -0.504 5343 12 . 1 1 67 67 E N N 67 120.200 117.890 2.310 5344 12 . 1 1 67 67 E HA H 67 3.840 4.103 -0.263 5345 12 . 1 1 67 67 E C C 67 178.000 176.831 1.169 5346 12 . 1 1 67 67 E CA C 67 59.100 58.072 1.028 5347 12 . 1 1 67 67 E CB C 67 29.300 27.715 1.585 5348 12 . 1 1 67 67 E H H 67 8.270 8.403 -0.133 5349 12 . 1 1 68 68 F N N 68 113.400 118.241 -4.841 5350 12 . 1 1 68 68 F HA H 68 4.760 4.522 0.238 5351 12 . 1 1 68 68 F C C 68 174.400 174.449 -0.049 5352 12 . 1 1 68 68 F CA C 68 56.300 57.931 -1.631 5353 12 . 1 1 68 68 F CB C 68 39.400 39.548 -0.148 5354 12 . 1 1 68 68 F H H 68 7.800 7.748 0.052 5355 12 . 1 1 69 69 N N N 69 118.200 113.538 4.662 5356 12 . 1 1 69 69 N HA H 69 4.510 4.304 0.206 5357 12 . 1 1 69 69 N CA C 69 54.200 54.498 -0.298 5358 12 . 1 1 69 69 N CB C 69 37.000 36.739 0.261 5359 12 . 1 1 69 69 N H H 69 7.950 7.821 0.129 5360 12 . 1 1 70 70 I N N 70 113.900 112.612 1.288 5361 12 . 1 1 70 70 I HA H 70 4.950 4.895 0.055 5362 12 . 1 1 70 70 I CA C 70 59.800 58.958 0.842 5363 12 . 1 1 70 70 I CB C 70 40.000 41.694 -1.694 5364 12 . 1 1 70 70 I H H 70 8.480 7.668 0.812 5365 12 . 1 1 71 71 T N N 71 113.600 119.921 -6.321 5366 12 . 1 1 71 71 T HA H 71 4.820 4.690 0.130 5367 12 . 1 1 71 71 T C C 71 173.500 173.558 -0.058 5368 12 . 1 1 71 71 T CA C 71 61.500 62.399 -0.899 5369 12 . 1 1 71 71 T CB C 71 71.200 69.962 1.238 5370 12 . 1 1 71 71 T H H 71 8.520 9.066 -0.546 5371 12 . 1 1 72 72 V N N 72 122.600 126.013 -3.413 5372 12 . 1 1 72 72 V HA H 72 5.330 4.912 0.418 5373 12 . 1 1 72 72 V C C 72 173.200 174.108 -0.908 5374 12 . 1 1 72 72 V CA C 72 59.200 59.732 -0.532 5375 12 . 1 1 72 72 V CB C 72 35.800 34.286 1.514 5376 12 . 1 1 72 72 V H H 72 8.720 8.730 -0.010 5377 12 . 1 1 73 73 T N N 73 119.300 121.208 -1.908 5378 12 . 1 1 73 73 T HA H 73 4.410 5.087 -0.677 5379 12 . 1 1 73 73 T CA C 73 60.100 60.170 -0.070 5380 12 . 1 1 73 73 T CB C 73 71.800 70.725 1.075 5381 12 . 1 1 73 73 T H H 73 8.430 9.019 -0.589 5382 12 . 1 1 74 74 Y N N 74 118.100 119.856 -1.756 5383 12 . 1 1 74 74 Y HA H 74 5.530 6.002 -0.472 5384 12 . 1 1 74 74 Y CA C 74 55.900 55.178 0.722 5385 12 . 1 1 74 74 Y CB C 74 41.600 42.007 -0.407 5386 12 . 1 1 74 74 Y H H 74 8.120 8.260 -0.140 5387 12 . 1 1 75 75 T N N 75 115.000 116.370 -1.370 5388 12 . 1 1 75 75 T HA H 75 4.590 5.125 -0.535 5389 12 . 1 1 75 75 T CA C 75 60.700 61.623 -0.923 5390 12 . 1 1 75 75 T CB C 75 71.700 70.390 1.310 5391 12 . 1 1 75 75 T H H 75 8.810 9.236 -0.426 5392 12 . 1 1 76 76 I N N 76 124.400 128.156 -3.756 5393 12 . 1 1 76 76 I HA H 76 4.800 5.122 -0.322 5394 12 . 1 1 76 76 I C C 76 175.300 175.407 -0.107 5395 12 . 1 1 76 76 I CA C 76 59.900 59.456 0.444 5396 12 . 1 1 76 76 I CB C 76 39.500 40.701 -1.201 5397 12 . 1 1 76 76 I H H 76 8.650 9.147 -0.497 5398 12 . 1 1 77 77 R N N 77 125.900 125.537 0.363 5399 12 . 1 1 77 77 R HA H 77 4.570 4.999 -0.429 5400 12 . 1 1 77 77 R CA C 77 55.100 54.535 0.565 5401 12 . 1 1 77 77 R CB C 77 32.500 32.019 0.481 5402 12 . 1 1 77 77 R H H 77 8.680 8.933 -0.253 5403 12 . 1 1 78 78 L N N 78 124.400 127.641 -3.241 5404 12 . 1 1 78 78 L HA H 78 4.320 5.004 -0.684 5405 12 . 1 1 78 78 L C C 78 177.000 175.541 1.459 5406 12 . 1 1 78 78 L CA C 78 55.200 53.549 1.651 5407 12 . 1 1 78 78 L CB C 78 42.200 45.505 -3.305 5408 12 . 1 1 78 78 L H H 78 8.500 9.099 -0.599 5409 12 . 1 1 79 79 E N N 79 121.300 128.080 -6.780 5410 12 . 1 1 79 79 E HA H 79 4.150 4.506 -0.356 5411 12 . 1 1 79 79 E C C 79 173.700 175.923 -2.223 5412 12 . 1 1 79 79 E CA C 79 55.400 56.322 -0.922 5413 12 . 1 1 79 79 E CB C 79 30.100 29.562 0.538 5414 12 . 1 1 79 79 E H H 79 8.310 8.782 -0.472 5415 12 . 1 1 80 80 H N N 80 125.300 123.310 1.990 5416 12 . 1 1 80 80 H HA H 80 4.580 5.700 -1.120 5417 12 . 1 1 80 80 H CA C 80 57.100 53.725 3.375 5418 12 . 1 1 80 80 H CB C 80 30.300 32.537 -2.237 5419 12 . 1 1 80 80 H H H 80 8.090 8.065 0.025 5420 13 . 1 1 2 2 E N N 2 121.100 125.003 -3.903 5421 13 . 1 1 2 2 E HA H 2 5.260 5.028 0.232 5422 13 . 1 1 2 2 E C C 2 174.300 174.726 -0.426 5423 13 . 1 1 2 2 E CA C 2 54.300 54.705 -0.405 5424 13 . 1 1 2 2 E CB C 2 32.400 33.934 -1.534 5425 13 . 1 1 2 2 E H H 2 8.720 8.978 -0.258 5426 13 . 1 1 3 3 M N N 3 122.600 120.411 2.189 5427 13 . 1 1 3 3 M HA H 3 5.120 5.103 0.017 5428 13 . 1 1 3 3 M C C 3 172.600 174.257 -1.657 5429 13 . 1 1 3 3 M CA C 3 54.600 54.477 0.123 5430 13 . 1 1 3 3 M CB C 3 37.000 35.971 1.029 5431 13 . 1 1 3 3 M H H 3 8.990 8.668 0.322 5432 13 . 1 1 4 4 D N N 4 126.300 125.600 0.700 5433 13 . 1 1 4 4 D HA H 4 5.650 5.040 0.610 5434 13 . 1 1 4 4 D C C 4 175.000 175.290 -0.290 5435 13 . 1 1 4 4 D CA C 4 52.600 54.424 -1.824 5436 13 . 1 1 4 4 D CB C 4 41.800 41.554 0.246 5437 13 . 1 1 4 4 D H H 4 8.810 8.943 -0.133 5438 13 . 1 1 5 5 I N N 5 124.600 124.504 0.096 5439 13 . 1 1 5 5 I HA H 5 4.470 4.609 -0.139 5440 13 . 1 1 5 5 I C C 5 173.600 174.604 -1.004 5441 13 . 1 1 5 5 I CA C 5 60.500 60.536 -0.036 5442 13 . 1 1 5 5 I CB C 5 41.100 40.581 0.519 5443 13 . 1 1 5 5 I H H 5 9.520 8.745 0.775 5444 13 . 1 1 6 6 R N N 6 127.500 126.827 0.673 5445 13 . 1 1 6 6 R HA H 6 5.410 5.307 0.103 5446 13 . 1 1 6 6 R C C 6 175.300 174.928 0.372 5447 13 . 1 1 6 6 R CA C 6 54.400 54.635 -0.235 5448 13 . 1 1 6 6 R CB C 6 32.500 32.263 0.237 5449 13 . 1 1 6 6 R H H 6 8.970 8.974 -0.004 5450 13 . 1 1 7 7 F N N 7 125.400 122.660 2.740 5451 13 . 1 1 7 7 F HA H 7 5.720 5.388 0.332 5452 13 . 1 1 7 7 F C C 7 174.800 175.019 -0.219 5453 13 . 1 1 7 7 F CA C 7 56.000 56.574 -0.574 5454 13 . 1 1 7 7 F CB C 7 42.300 42.151 0.149 5455 13 . 1 1 7 7 F H H 7 9.530 8.937 0.593 5456 13 . 1 1 8 8 R N N 8 121.100 121.895 -0.795 5457 13 . 1 1 8 8 R HA H 8 5.700 5.118 0.582 5458 13 . 1 1 8 8 R C C 8 175.400 175.454 -0.054 5459 13 . 1 1 8 8 R CA C 8 54.500 54.976 -0.476 5460 13 . 1 1 8 8 R CB C 8 33.800 33.474 0.326 5461 13 . 1 1 8 8 R H H 8 8.770 9.373 -0.603 5462 13 . 1 1 9 9 G N N 9 111.500 112.792 -1.292 5463 13 . 1 1 9 9 G C C 9 171.200 173.502 -2.302 5464 13 . 1 1 9 9 G CA C 9 45.200 45.042 0.158 5465 13 . 1 1 9 9 G H H 9 8.630 8.776 -0.146 5466 13 . 1 1 10 10 D N N 10 117.300 118.690 -1.390 5467 13 . 1 1 10 10 D HA H 10 4.710 4.599 0.111 5468 13 . 1 1 10 10 D C C 10 175.300 175.507 -0.207 5469 13 . 1 1 10 10 D CA C 10 53.400 54.493 -1.093 5470 13 . 1 1 10 10 D CB C 10 41.400 41.361 0.039 5471 13 . 1 1 10 10 D H H 10 8.230 8.864 -0.634 5472 13 . 1 1 11 11 D N N 11 119.000 120.999 -1.999 5473 13 . 1 1 11 11 D HA H 11 4.690 4.653 0.037 5474 13 . 1 1 11 11 D C C 11 175.500 175.812 -0.312 5475 13 . 1 1 11 11 D CA C 11 52.600 54.297 -1.697 5476 13 . 1 1 11 11 D CB C 11 41.500 42.178 -0.678 5477 13 . 1 1 11 11 D H H 11 7.400 7.658 -0.258 5478 13 . 1 1 12 12 L N N 12 125.800 126.817 -1.017 5479 13 . 1 1 12 12 L HA H 12 3.850 4.068 -0.218 5480 13 . 1 1 12 12 L C C 12 179.100 178.791 0.309 5481 13 . 1 1 12 12 L CA C 12 57.800 57.495 0.305 5482 13 . 1 1 12 12 L CB C 12 41.700 42.203 -0.503 5483 13 . 1 1 12 12 L H H 12 8.520 8.808 -0.288 5484 13 . 1 1 13 13 E N N 13 119.800 118.000 1.800 5485 13 . 1 1 13 13 E HA H 13 3.980 4.021 -0.041 5486 13 . 1 1 13 13 E C C 13 178.600 179.208 -0.608 5487 13 . 1 1 13 13 E CA C 13 59.300 59.344 -0.044 5488 13 . 1 1 13 13 E CB C 13 29.100 28.641 0.459 5489 13 . 1 1 13 13 E H H 13 8.140 7.996 0.144 5490 13 . 1 1 14 14 A N N 14 122.200 122.688 -0.488 5491 13 . 1 1 14 14 A HA H 14 3.380 3.025 0.355 5492 13 . 1 1 14 14 A C C 14 179.300 179.195 0.105 5493 13 . 1 1 14 14 A CA C 14 54.400 54.230 0.170 5494 13 . 1 1 14 14 A CB C 14 18.700 17.419 1.281 5495 13 . 1 1 14 14 A H H 14 7.460 7.827 -0.367 5496 13 . 1 1 15 15 F N N 15 115.400 119.946 -4.546 5497 13 . 1 1 15 15 F HA H 15 3.850 3.996 -0.146 5498 13 . 1 1 15 15 F C C 15 177.000 177.115 -0.115 5499 13 . 1 1 15 15 F CA C 15 57.700 60.941 -3.241 5500 13 . 1 1 15 15 F CB C 15 37.500 39.321 -1.821 5501 13 . 1 1 15 15 F H H 15 7.380 7.604 -0.224 5502 13 . 1 1 16 16 E N N 16 118.800 118.995 -0.195 5503 13 . 1 1 16 16 E HA H 16 3.660 3.645 0.015 5504 13 . 1 1 16 16 E C C 16 178.700 178.585 0.115 5505 13 . 1 1 16 16 E CA C 16 59.800 59.372 0.428 5506 13 . 1 1 16 16 E CB C 16 29.100 29.301 -0.201 5507 13 . 1 1 16 16 E H H 16 7.990 8.005 -0.015 5508 13 . 1 1 17 17 K N N 17 118.200 119.620 -1.420 5509 13 . 1 1 17 17 K HA H 17 3.780 3.946 -0.166 5510 13 . 1 1 17 17 K C C 17 179.000 178.879 0.121 5511 13 . 1 1 17 17 K CA C 17 59.600 59.356 0.244 5512 13 . 1 1 17 17 K CB C 17 32.400 32.332 0.068 5513 13 . 1 1 17 17 K H H 17 7.550 7.968 -0.418 5514 13 . 1 1 18 18 A N N 18 122.400 121.748 0.652 5515 13 . 1 1 18 18 A HA H 18 3.890 3.863 0.027 5516 13 . 1 1 18 18 A C C 18 178.900 179.676 -0.776 5517 13 . 1 1 18 18 A CA C 18 54.800 54.836 -0.036 5518 13 . 1 1 18 18 A CB C 18 17.100 17.342 -0.242 5519 13 . 1 1 18 18 A H H 18 8.060 7.489 0.571 5520 13 . 1 1 19 19 L N N 19 118.700 119.190 -0.490 5521 13 . 1 1 19 19 L HA H 19 3.690 3.862 -0.172 5522 13 . 1 1 19 19 L C C 19 177.700 178.204 -0.504 5523 13 . 1 1 19 19 L CA C 19 57.900 57.391 0.509 5524 13 . 1 1 19 19 L CB C 19 41.700 41.206 0.494 5525 13 . 1 1 19 19 L H H 19 8.280 7.313 0.967 5526 13 . 1 1 20 20 K N N 20 116.600 118.078 -1.478 5527 13 . 1 1 20 20 K HA H 20 3.780 3.802 -0.022 5528 13 . 1 1 20 20 K C C 20 179.700 178.626 1.074 5529 13 . 1 1 20 20 K CA C 20 60.000 59.516 0.484 5530 13 . 1 1 20 20 K CB C 20 32.400 32.151 0.249 5531 13 . 1 1 20 20 K H H 20 7.760 8.130 -0.370 5532 13 . 1 1 21 21 E N N 21 118.700 119.170 -0.470 5533 13 . 1 1 21 21 E HA H 21 4.300 4.027 0.273 5534 13 . 1 1 21 21 E C C 21 178.500 179.461 -0.961 5535 13 . 1 1 21 21 E CA C 21 58.400 59.436 -1.036 5536 13 . 1 1 21 21 E CB C 21 29.100 29.443 -0.343 5537 13 . 1 1 21 21 E H H 21 7.750 8.171 -0.421 5538 13 . 1 1 22 22 M N N 22 119.100 119.419 -0.319 5539 13 . 1 1 22 22 M HA H 22 4.390 4.198 0.192 5540 13 . 1 1 22 22 M C C 22 178.800 179.163 -0.363 5541 13 . 1 1 22 22 M CA C 22 57.300 58.882 -1.582 5542 13 . 1 1 22 22 M CB C 22 31.200 33.041 -1.841 5543 13 . 1 1 22 22 M H H 22 8.300 7.874 0.426 5544 13 . 1 1 23 23 I N N 23 120.200 119.639 0.561 5545 13 . 1 1 23 23 I HA H 23 3.550 3.665 -0.115 5546 13 . 1 1 23 23 I C C 23 177.600 177.679 -0.079 5547 13 . 1 1 23 23 I CA C 23 66.100 64.534 1.566 5548 13 . 1 1 23 23 I CB C 23 37.700 37.141 0.559 5549 13 . 1 1 23 23 I H H 23 8.460 7.755 0.705 5550 13 . 1 1 24 24 R N N 24 120.200 120.605 -0.405 5551 13 . 1 1 24 24 R HA H 24 3.890 3.919 -0.029 5552 13 . 1 1 24 24 R C C 24 179.400 179.033 0.367 5553 13 . 1 1 24 24 R CA C 24 59.900 59.921 -0.021 5554 13 . 1 1 24 24 R CB C 24 30.200 30.014 0.186 5555 13 . 1 1 24 24 R H H 24 7.720 8.405 -0.685 5556 13 . 1 1 25 25 Q N N 25 117.100 118.610 -1.510 5557 13 . 1 1 25 25 Q HA H 25 3.930 4.056 -0.126 5558 13 . 1 1 25 25 Q C C 25 177.600 179.021 -1.421 5559 13 . 1 1 25 25 Q CA C 25 58.000 58.783 -0.783 5560 13 . 1 1 25 25 Q CB C 25 27.800 28.380 -0.580 5561 13 . 1 1 25 25 Q H H 25 8.190 8.337 -0.147 5562 13 . 1 1 26 26 A N N 26 120.300 122.610 -2.310 5563 13 . 1 1 26 26 A HA H 26 3.690 4.260 -0.570 5564 13 . 1 1 26 26 A C C 26 179.400 180.043 -0.643 5565 13 . 1 1 26 26 A CA C 26 54.200 55.112 -0.912 5566 13 . 1 1 26 26 A CB C 26 18.300 18.531 -0.231 5567 13 . 1 1 26 26 A H H 26 8.240 8.344 -0.104 5568 13 . 1 1 27 27 R N N 27 117.500 117.946 -0.446 5569 13 . 1 1 27 27 R HA H 27 4.070 4.115 -0.045 5570 13 . 1 1 27 27 R C C 27 178.900 179.052 -0.152 5571 13 . 1 1 27 27 R CA C 27 58.500 59.463 -0.963 5572 13 . 1 1 27 27 R CB C 27 29.700 29.952 -0.252 5573 13 . 1 1 27 27 R H H 27 8.080 8.046 0.034 5574 13 . 1 1 28 28 K N N 28 119.100 117.681 1.419 5575 13 . 1 1 28 28 K HA H 28 4.000 4.001 -0.001 5576 13 . 1 1 28 28 K C C 28 176.900 175.605 1.295 5577 13 . 1 1 28 28 K CA C 28 58.600 58.217 0.383 5578 13 . 1 1 28 28 K CB C 28 32.100 32.683 -0.583 5579 13 . 1 1 28 28 K H H 28 7.520 7.613 -0.093 5580 13 . 1 1 29 29 F N N 29 114.500 116.552 -2.052 5581 13 . 1 1 29 29 F HA H 29 4.930 5.067 -0.137 5582 13 . 1 1 29 29 F C C 29 173.600 174.800 -1.200 5583 13 . 1 1 29 29 F CA C 29 55.800 56.811 -1.011 5584 13 . 1 1 29 29 F CB C 29 39.000 42.683 -3.683 5585 13 . 1 1 29 29 F H H 29 7.010 7.784 -0.774 5586 13 . 1 1 30 30 A N N 30 121.600 123.420 -1.820 5587 13 . 1 1 30 30 A HA H 30 4.130 4.692 -0.562 5588 13 . 1 1 30 30 A C C 30 176.700 176.683 0.017 5589 13 . 1 1 30 30 A CA C 30 52.900 50.890 2.010 5590 13 . 1 1 30 30 A CB C 30 17.000 19.363 -2.363 5591 13 . 1 1 30 30 A H H 30 7.830 8.818 -0.988 5592 13 . 1 1 31 31 G N N 31 105.400 109.189 -3.789 5593 13 . 1 1 31 31 G C C 31 173.100 171.632 1.468 5594 13 . 1 1 31 31 G CA C 31 45.100 45.231 -0.131 5595 13 . 1 1 31 31 G H H 31 7.950 8.546 -0.596 5596 13 . 1 1 32 32 T N N 32 115.700 115.701 -0.001 5597 13 . 1 1 32 32 T HA H 32 4.580 4.870 -0.290 5598 13 . 1 1 32 32 T C C 32 173.100 174.195 -1.095 5599 13 . 1 1 32 32 T CA C 32 61.900 62.588 -0.688 5600 13 . 1 1 32 32 T CB C 32 70.500 69.602 0.898 5601 13 . 1 1 32 32 T H H 32 8.220 8.531 -0.311 5602 13 . 1 1 33 33 V N N 33 125.300 127.850 -2.550 5603 13 . 1 1 33 33 V HA H 33 5.150 4.899 0.251 5604 13 . 1 1 33 33 V C C 33 175.300 174.764 0.536 5605 13 . 1 1 33 33 V CA C 33 60.800 60.519 0.281 5606 13 . 1 1 33 33 V CB C 33 34.300 33.626 0.674 5607 13 . 1 1 33 33 V H H 33 8.610 8.980 -0.370 5608 13 . 1 1 34 34 T N N 34 120.200 121.182 -0.982 5609 13 . 1 1 34 34 T HA H 34 4.670 5.223 -0.553 5610 13 . 1 1 34 34 T CA C 34 60.200 59.593 0.607 5611 13 . 1 1 34 34 T CB C 34 71.600 72.063 -0.463 5612 13 . 1 1 34 34 T H H 34 8.890 8.886 0.004 5613 13 . 1 1 35 35 Y N N 35 118.100 119.875 -1.775 5614 13 . 1 1 35 35 Y HA H 35 5.720 5.614 0.106 5615 13 . 1 1 35 35 Y C C 35 174.400 172.582 1.818 5616 13 . 1 1 35 35 Y CA C 35 56.200 56.221 -0.021 5617 13 . 1 1 35 35 Y CB C 35 41.800 41.564 0.236 5618 13 . 1 1 35 35 Y H H 35 8.360 8.773 -0.413 5619 13 . 1 1 36 36 T N N 36 115.200 115.291 -0.091 5620 13 . 1 1 36 36 T HA H 36 4.400 5.013 -0.613 5621 13 . 1 1 36 36 T CA C 36 60.200 59.955 0.245 5622 13 . 1 1 36 36 T CB C 36 71.800 71.727 0.073 5623 13 . 1 1 36 36 T H H 36 9.020 9.054 -0.034 5624 13 . 1 1 37 37 L N N 37 129.300 128.571 0.729 5625 13 . 1 1 37 37 L HA H 37 5.020 4.834 0.186 5626 13 . 1 1 37 37 L C C 37 174.900 175.557 -0.657 5627 13 . 1 1 37 37 L CA C 37 54.400 54.302 0.098 5628 13 . 1 1 37 37 L CB C 37 43.800 43.416 0.384 5629 13 . 1 1 37 37 L H H 37 8.850 8.853 -0.003 5630 13 . 1 1 38 38 D N N 38 127.200 124.593 2.607 5631 13 . 1 1 38 38 D HA H 38 4.850 4.910 -0.060 5632 13 . 1 1 38 38 D CA C 38 53.000 52.719 0.281 5633 13 . 1 1 38 38 D CB C 38 42.300 42.120 0.180 5634 13 . 1 1 38 38 D H H 38 8.740 8.859 -0.119 5635 13 . 1 1 39 39 G N N 39 114.000 116.325 -2.325 5636 13 . 1 1 39 39 G C C 39 174.000 174.588 -0.588 5637 13 . 1 1 39 39 G CA C 39 47.400 47.298 0.102 5638 13 . 1 1 39 39 G H H 39 8.700 8.994 -0.294 5639 13 . 1 1 40 40 N N N 40 124.400 124.321 0.079 5640 13 . 1 1 40 40 N HA H 40 5.070 4.781 0.289 5641 13 . 1 1 40 40 N C C 40 173.100 174.069 -0.969 5642 13 . 1 1 40 40 N CA C 40 53.200 52.748 0.452 5643 13 . 1 1 40 40 N CB C 40 39.300 39.666 -0.366 5644 13 . 1 1 40 40 N H H 40 8.740 8.319 0.421 5645 13 . 1 1 41 41 D N N 41 118.500 117.567 0.933 5646 13 . 1 1 41 41 D HA H 41 5.410 5.389 0.021 5647 13 . 1 1 41 41 D C C 41 173.600 173.802 -0.202 5648 13 . 1 1 41 41 D CA C 41 53.700 52.252 1.448 5649 13 . 1 1 41 41 D CB C 41 43.800 44.405 -0.605 5650 13 . 1 1 41 41 D H H 41 7.980 7.934 0.046 5651 13 . 1 1 42 42 L N N 42 125.100 124.040 1.060 5652 13 . 1 1 42 42 L HA H 42 4.960 5.301 -0.341 5653 13 . 1 1 42 42 L C C 42 173.600 174.927 -1.327 5654 13 . 1 1 42 42 L CA C 42 53.400 53.607 -0.207 5655 13 . 1 1 42 42 L CB C 42 43.700 45.638 -1.938 5656 13 . 1 1 42 42 L H H 42 8.520 9.339 -0.819 5657 13 . 1 1 43 43 E N N 43 127.800 128.269 -0.469 5658 13 . 1 1 43 43 E HA H 43 5.280 4.935 0.345 5659 13 . 1 1 43 43 E C C 43 174.900 175.250 -0.350 5660 13 . 1 1 43 43 E CA C 43 54.500 55.260 -0.760 5661 13 . 1 1 43 43 E CB C 43 32.000 31.130 0.870 5662 13 . 1 1 43 43 E H H 43 8.990 9.271 -0.281 5663 13 . 1 1 44 44 I N N 44 126.300 128.068 -1.768 5664 13 . 1 1 44 44 I HA H 44 4.760 4.999 -0.239 5665 13 . 1 1 44 44 I C C 44 173.800 174.477 -0.677 5666 13 . 1 1 44 44 I CA C 44 60.000 59.888 0.112 5667 13 . 1 1 44 44 I CB C 44 41.200 40.543 0.657 5668 13 . 1 1 44 44 I H H 44 9.590 9.298 0.292 5669 13 . 1 1 45 45 R N N 45 127.800 127.392 0.408 5670 13 . 1 1 45 45 R HA H 45 5.250 5.197 0.053 5671 13 . 1 1 45 45 R C C 45 175.300 174.479 0.821 5672 13 . 1 1 45 45 R CA C 45 55.000 54.440 0.560 5673 13 . 1 1 45 45 R CB C 45 31.700 33.395 -1.695 5674 13 . 1 1 45 45 R H H 45 9.130 9.280 -0.150 5675 13 . 1 1 46 46 I N N 46 125.800 127.489 -1.689 5676 13 . 1 1 46 46 I HA H 46 5.150 4.908 0.242 5677 13 . 1 1 46 46 I C C 46 175.600 174.869 0.731 5678 13 . 1 1 46 46 I CA C 46 60.100 60.239 -0.139 5679 13 . 1 1 46 46 I CB C 46 39.900 39.576 0.324 5680 13 . 1 1 46 46 I H H 46 9.180 8.796 0.384 5681 13 . 1 1 47 47 T N N 47 118.800 121.829 -3.029 5682 13 . 1 1 47 47 T HA H 47 5.010 4.798 0.212 5683 13 . 1 1 47 47 T C C 47 174.300 174.953 -0.653 5684 13 . 1 1 47 47 T CA C 47 60.100 60.919 -0.819 5685 13 . 1 1 47 47 T CB C 47 70.900 71.529 -0.629 5686 13 . 1 1 47 47 T H H 47 9.020 8.935 0.085 5687 13 . 1 1 48 48 G N N 48 109.000 114.425 -5.425 5688 13 . 1 1 48 48 G C C 48 174.700 173.658 1.042 5689 13 . 1 1 48 48 G CA C 48 46.200 46.039 0.161 5690 13 . 1 1 48 48 G H H 48 8.350 8.133 0.217 5691 13 . 1 1 49 49 V N N 49 114.200 113.274 0.926 5692 13 . 1 1 49 49 V HA H 49 4.260 4.531 -0.271 5693 13 . 1 1 49 49 V CA C 49 58.200 57.839 0.361 5694 13 . 1 1 49 49 V CB C 49 32.500 34.292 -1.792 5695 13 . 1 1 49 49 V H H 49 7.760 7.510 0.250 5696 13 . 1 1 50 50 P HA H 50 4.580 4.710 -0.130 5697 13 . 1 1 50 50 P C C 50 177.200 176.977 0.223 5698 13 . 1 1 50 50 P CA C 50 61.800 61.640 0.160 5699 13 . 1 1 50 50 P CB C 50 32.500 32.896 -0.396 5700 13 . 1 1 51 51 E N N 51 123.400 122.358 1.042 5701 13 . 1 1 51 51 E HA H 51 4.000 3.913 0.087 5702 13 . 1 1 51 51 E C C 51 178.500 178.357 0.143 5703 13 . 1 1 51 51 E CA C 51 59.500 59.599 -0.099 5704 13 . 1 1 51 51 E CB C 51 29.300 29.308 -0.008 5705 13 . 1 1 51 51 E H H 51 8.890 9.046 -0.156 5706 13 . 1 1 52 52 Q N N 52 115.200 116.318 -1.118 5707 13 . 1 1 52 52 Q HA H 52 4.100 4.110 -0.010 5708 13 . 1 1 52 52 Q C C 52 177.300 176.473 0.827 5709 13 . 1 1 52 52 Q CA C 52 58.600 58.097 0.503 5710 13 . 1 1 52 52 Q CB C 52 27.700 27.596 0.104 5711 13 . 1 1 52 52 Q H H 52 8.910 8.733 0.177 5712 13 . 1 1 53 53 V N N 53 114.900 118.701 -3.801 5713 13 . 1 1 53 53 V HA H 53 4.120 4.232 -0.112 5714 13 . 1 1 53 53 V C C 53 176.100 176.519 -0.419 5715 13 . 1 1 53 53 V CA C 53 62.100 62.303 -0.203 5716 13 . 1 1 53 53 V CB C 53 31.900 32.406 -0.506 5717 13 . 1 1 53 53 V H H 53 7.080 7.268 -0.188 5718 13 . 1 1 54 54 R N N 54 121.500 123.870 -2.370 5719 13 . 1 1 54 54 R HA H 54 3.620 3.868 -0.248 5720 13 . 1 1 54 54 R C C 54 177.100 178.659 -1.559 5721 13 . 1 1 54 54 R CA C 54 60.400 59.699 0.701 5722 13 . 1 1 54 54 R CB C 54 29.700 30.127 -0.427 5723 13 . 1 1 54 54 R H H 54 7.510 7.985 -0.475 5724 13 . 1 1 55 55 K N N 55 116.800 117.792 -0.992 5725 13 . 1 1 55 55 K HA H 55 3.890 4.067 -0.177 5726 13 . 1 1 55 55 K C C 55 176.000 179.206 -3.206 5727 13 . 1 1 55 55 K CA C 55 59.600 59.387 0.213 5728 13 . 1 1 55 55 K CB C 55 31.800 32.064 -0.264 5729 13 . 1 1 55 55 K H H 55 8.170 8.059 0.111 5730 13 . 1 1 56 56 E N N 56 120.200 120.471 -0.271 5731 13 . 1 1 56 56 E HA H 56 4.050 4.091 -0.041 5732 13 . 1 1 56 56 E CA C 56 59.100 58.892 0.208 5733 13 . 1 1 56 56 E CB C 56 29.200 29.455 -0.255 5734 13 . 1 1 56 56 E H H 56 7.600 8.077 -0.477 5735 13 . 1 1 57 57 L N N 57 120.200 119.357 0.843 5736 13 . 1 1 57 57 L C C 57 178.300 178.906 -0.606 5737 13 . 1 1 57 57 L CA C 57 57.700 57.887 -0.187 5738 13 . 1 1 57 57 L CB C 57 42.000 41.270 0.730 5739 13 . 1 1 57 57 L H H 57 7.980 8.247 -0.267 5740 13 . 1 1 58 58 A N N 58 120.600 121.944 -1.344 5741 13 . 1 1 58 58 A HA H 58 3.400 3.764 -0.364 5742 13 . 1 1 58 58 A C C 58 178.600 179.425 -0.825 5743 13 . 1 1 58 58 A CA C 58 55.200 55.378 -0.178 5744 13 . 1 1 58 58 A CB C 58 17.600 18.553 -0.953 5745 13 . 1 1 58 58 A H H 58 7.820 8.093 -0.273 5746 13 . 1 1 59 59 K N N 59 116.600 117.860 -1.260 5747 13 . 1 1 59 59 K HA H 59 3.990 4.236 -0.246 5748 13 . 1 1 59 59 K C C 59 179.900 178.452 1.448 5749 13 . 1 1 59 59 K CA C 59 59.400 59.071 0.329 5750 13 . 1 1 59 59 K CB C 59 32.000 31.728 0.272 5751 13 . 1 1 59 59 K H H 59 7.630 7.575 0.055 5752 13 . 1 1 60 60 E N N 60 120.700 119.052 1.648 5753 13 . 1 1 60 60 E HA H 60 4.390 4.055 0.335 5754 13 . 1 1 60 60 E C C 60 178.100 178.564 -0.464 5755 13 . 1 1 60 60 E CA C 60 58.100 59.300 -1.200 5756 13 . 1 1 60 60 E CB C 60 28.800 29.242 -0.442 5757 13 . 1 1 60 60 E H H 60 7.950 8.294 -0.344 5758 13 . 1 1 61 61 A N N 61 122.400 121.976 0.424 5759 13 . 1 1 61 61 A HA H 61 4.160 4.155 0.005 5760 13 . 1 1 61 61 A C C 61 179.100 179.986 -0.886 5761 13 . 1 1 61 61 A CA C 61 56.000 54.776 1.224 5762 13 . 1 1 61 61 A CB C 61 17.300 18.317 -1.017 5763 13 . 1 1 61 61 A H H 61 8.300 8.180 0.120 5764 13 . 1 1 62 62 E N N 62 115.600 117.666 -2.066 5765 13 . 1 1 62 62 E HA H 62 4.040 3.994 0.046 5766 13 . 1 1 62 62 E C C 62 179.200 179.130 0.070 5767 13 . 1 1 62 62 E CA C 62 59.200 59.577 -0.377 5768 13 . 1 1 62 62 E CB C 62 29.300 29.629 -0.329 5769 13 . 1 1 62 62 E H H 62 8.100 8.091 0.009 5770 13 . 1 1 63 63 R N N 63 122.800 120.655 2.145 5771 13 . 1 1 63 63 R HA H 63 4.040 4.073 -0.033 5772 13 . 1 1 63 63 R C C 63 179.100 179.010 0.090 5773 13 . 1 1 63 63 R CA C 63 59.600 58.892 0.708 5774 13 . 1 1 63 63 R CB C 63 29.800 29.850 -0.050 5775 13 . 1 1 63 63 R H H 63 8.250 7.413 0.837 5776 13 . 1 1 64 64 L N N 64 120.800 119.973 0.827 5777 13 . 1 1 64 64 L HA H 64 3.870 4.112 -0.242 5778 13 . 1 1 64 64 L C C 64 178.200 179.344 -1.144 5779 13 . 1 1 64 64 L CA C 64 57.500 57.999 -0.499 5780 13 . 1 1 64 64 L CB C 64 42.300 41.591 0.709 5781 13 . 1 1 64 64 L H H 64 8.460 8.121 0.339 5782 13 . 1 1 65 65 A N N 65 120.200 122.181 -1.981 5783 13 . 1 1 65 65 A HA H 65 4.050 4.242 -0.192 5784 13 . 1 1 65 65 A C C 65 179.500 180.134 -0.634 5785 13 . 1 1 65 65 A CA C 65 55.200 55.657 -0.457 5786 13 . 1 1 65 65 A CB C 65 17.900 18.660 -0.760 5787 13 . 1 1 65 65 A H H 65 8.190 7.960 0.230 5788 13 . 1 1 66 66 K N N 66 116.500 117.547 -1.047 5789 13 . 1 1 66 66 K HA H 66 4.190 4.042 0.148 5790 13 . 1 1 66 66 K C C 66 178.800 179.267 -0.467 5791 13 . 1 1 66 66 K CA C 66 58.900 59.209 -0.309 5792 13 . 1 1 66 66 K CB C 66 32.300 31.993 0.307 5793 13 . 1 1 66 66 K H H 66 7.700 8.596 -0.896 5794 13 . 1 1 67 67 E N N 67 120.200 119.808 0.392 5795 13 . 1 1 67 67 E HA H 67 3.840 3.958 -0.118 5796 13 . 1 1 67 67 E C C 67 178.000 178.051 -0.051 5797 13 . 1 1 67 67 E CA C 67 59.100 59.356 -0.256 5798 13 . 1 1 67 67 E CB C 67 29.300 29.475 -0.175 5799 13 . 1 1 67 67 E H H 67 8.270 8.051 0.219 5800 13 . 1 1 68 68 F N N 68 113.400 114.414 -1.014 5801 13 . 1 1 68 68 F HA H 68 4.760 4.523 0.237 5802 13 . 1 1 68 68 F C C 68 174.400 174.627 -0.227 5803 13 . 1 1 68 68 F CA C 68 56.300 57.975 -1.675 5804 13 . 1 1 68 68 F CB C 68 39.400 39.505 -0.105 5805 13 . 1 1 68 68 F H H 68 7.800 7.839 -0.039 5806 13 . 1 1 69 69 N N N 69 118.200 113.734 4.466 5807 13 . 1 1 69 69 N HA H 69 4.510 4.376 0.134 5808 13 . 1 1 69 69 N CA C 69 54.200 54.542 -0.342 5809 13 . 1 1 69 69 N CB C 69 37.000 37.227 -0.227 5810 13 . 1 1 69 69 N H H 69 7.950 7.918 0.032 5811 13 . 1 1 70 70 I N N 70 113.900 115.700 -1.800 5812 13 . 1 1 70 70 I HA H 70 4.950 4.381 0.569 5813 13 . 1 1 70 70 I CA C 70 59.800 59.704 0.096 5814 13 . 1 1 70 70 I CB C 70 40.000 39.395 0.605 5815 13 . 1 1 70 70 I H H 70 8.480 7.938 0.542 5816 13 . 1 1 71 71 T N N 71 113.600 119.019 -5.419 5817 13 . 1 1 71 71 T HA H 71 4.820 4.834 -0.014 5818 13 . 1 1 71 71 T C C 71 173.500 173.875 -0.375 5819 13 . 1 1 71 71 T CA C 71 61.500 62.451 -0.951 5820 13 . 1 1 71 71 T CB C 71 71.200 70.465 0.735 5821 13 . 1 1 71 71 T H H 71 8.520 8.851 -0.331 5822 13 . 1 1 72 72 V N N 72 122.600 123.459 -0.859 5823 13 . 1 1 72 72 V HA H 72 5.330 5.146 0.184 5824 13 . 1 1 72 72 V C C 72 173.200 173.828 -0.628 5825 13 . 1 1 72 72 V CA C 72 59.200 60.439 -1.239 5826 13 . 1 1 72 72 V CB C 72 35.800 35.462 0.338 5827 13 . 1 1 72 72 V H H 72 8.720 8.713 0.007 5828 13 . 1 1 73 73 T N N 73 119.300 121.039 -1.739 5829 13 . 1 1 73 73 T HA H 73 4.410 5.407 -0.997 5830 13 . 1 1 73 73 T CA C 73 60.100 60.410 -0.310 5831 13 . 1 1 73 73 T CB C 73 71.800 70.802 0.998 5832 13 . 1 1 73 73 T H H 73 8.430 8.972 -0.542 5833 13 . 1 1 74 74 Y N N 74 118.100 119.448 -1.348 5834 13 . 1 1 74 74 Y HA H 74 5.530 6.274 -0.744 5835 13 . 1 1 74 74 Y CA C 74 55.900 55.149 0.751 5836 13 . 1 1 74 74 Y CB C 74 41.600 42.042 -0.442 5837 13 . 1 1 74 74 Y H H 74 8.120 8.569 -0.449 5838 13 . 1 1 75 75 T N N 75 115.000 116.121 -1.121 5839 13 . 1 1 75 75 T HA H 75 4.590 5.062 -0.472 5840 13 . 1 1 75 75 T CA C 75 60.700 61.238 -0.538 5841 13 . 1 1 75 75 T CB C 75 71.700 72.705 -1.005 5842 13 . 1 1 75 75 T H H 75 8.810 8.887 -0.077 5843 13 . 1 1 76 76 I N N 76 124.400 125.480 -1.080 5844 13 . 1 1 76 76 I HA H 76 4.800 4.630 0.170 5845 13 . 1 1 76 76 I C C 76 175.300 174.968 0.332 5846 13 . 1 1 76 76 I CA C 76 59.900 60.192 -0.292 5847 13 . 1 1 76 76 I CB C 76 39.500 38.741 0.759 5848 13 . 1 1 76 76 I H H 76 8.650 9.025 -0.375 5849 13 . 1 1 77 77 R N N 77 125.900 127.878 -1.978 5850 13 . 1 1 77 77 R HA H 77 4.570 4.707 -0.137 5851 13 . 1 1 77 77 R CA C 77 55.100 55.914 -0.814 5852 13 . 1 1 77 77 R CB C 77 32.500 30.823 1.677 5853 13 . 1 1 77 77 R H H 77 8.680 8.978 -0.298 5854 13 . 1 1 78 78 L N N 78 124.400 125.991 -1.591 5855 13 . 1 1 78 78 L HA H 78 4.320 4.881 -0.561 5856 13 . 1 1 78 78 L C C 78 177.000 175.903 1.097 5857 13 . 1 1 78 78 L CA C 78 55.200 53.416 1.784 5858 13 . 1 1 78 78 L CB C 78 42.200 43.694 -1.494 5859 13 . 1 1 78 78 L H H 78 8.500 8.919 -0.419 5860 13 . 1 1 79 79 E N N 79 121.300 121.261 0.039 5861 13 . 1 1 79 79 E HA H 79 4.150 4.424 -0.274 5862 13 . 1 1 79 79 E C C 79 173.700 176.969 -3.269 5863 13 . 1 1 79 79 E CA C 79 55.400 56.653 -1.253 5864 13 . 1 1 79 79 E CB C 79 30.100 30.558 -0.458 5865 13 . 1 1 79 79 E H H 79 8.310 8.602 -0.292 5866 13 . 1 1 80 80 H N N 80 125.300 123.178 2.122 5867 13 . 1 1 80 80 H HA H 80 4.580 4.568 0.012 5868 13 . 1 1 80 80 H CA C 80 57.100 55.375 1.725 5869 13 . 1 1 80 80 H CB C 80 30.300 28.893 1.407 5870 13 . 1 1 80 80 H H H 80 8.090 8.608 -0.518 5871 14 . 1 1 2 2 E N N 2 121.100 127.881 -6.781 5872 14 . 1 1 2 2 E HA H 2 5.260 5.013 0.247 5873 14 . 1 1 2 2 E C C 2 174.300 174.749 -0.449 5874 14 . 1 1 2 2 E CA C 2 54.300 55.400 -1.100 5875 14 . 1 1 2 2 E CB C 2 32.400 32.338 0.062 5876 14 . 1 1 2 2 E H H 2 8.720 9.003 -0.283 5877 14 . 1 1 3 3 M N N 3 122.600 125.533 -2.933 5878 14 . 1 1 3 3 M HA H 3 5.120 5.163 -0.043 5879 14 . 1 1 3 3 M C C 3 172.600 173.588 -0.988 5880 14 . 1 1 3 3 M CA C 3 54.600 54.288 0.312 5881 14 . 1 1 3 3 M CB C 3 37.000 35.845 1.155 5882 14 . 1 1 3 3 M H H 3 8.990 9.006 -0.016 5883 14 . 1 1 4 4 D N N 4 126.300 128.294 -1.994 5884 14 . 1 1 4 4 D HA H 4 5.650 5.281 0.369 5885 14 . 1 1 4 4 D C C 4 175.000 174.896 0.104 5886 14 . 1 1 4 4 D CA C 4 52.600 52.890 -0.290 5887 14 . 1 1 4 4 D CB C 4 41.800 42.779 -0.979 5888 14 . 1 1 4 4 D H H 4 8.810 9.256 -0.446 5889 14 . 1 1 5 5 I N N 5 124.600 126.248 -1.648 5890 14 . 1 1 5 5 I HA H 5 4.470 4.983 -0.513 5891 14 . 1 1 5 5 I C C 5 173.600 175.373 -1.773 5892 14 . 1 1 5 5 I CA C 5 60.500 59.383 1.117 5893 14 . 1 1 5 5 I CB C 5 41.100 40.283 0.817 5894 14 . 1 1 5 5 I H H 5 9.520 9.251 0.269 5895 14 . 1 1 6 6 R N N 6 127.500 124.816 2.684 5896 14 . 1 1 6 6 R HA H 6 5.410 5.367 0.043 5897 14 . 1 1 6 6 R C C 6 175.300 174.858 0.442 5898 14 . 1 1 6 6 R CA C 6 54.400 54.456 -0.056 5899 14 . 1 1 6 6 R CB C 6 32.500 33.666 -1.166 5900 14 . 1 1 6 6 R H H 6 8.970 8.886 0.084 5901 14 . 1 1 7 7 F N N 7 125.400 122.816 2.584 5902 14 . 1 1 7 7 F HA H 7 5.720 5.071 0.649 5903 14 . 1 1 7 7 F C C 7 174.800 174.588 0.212 5904 14 . 1 1 7 7 F CA C 7 56.000 57.019 -1.019 5905 14 . 1 1 7 7 F CB C 7 42.300 40.956 1.344 5906 14 . 1 1 7 7 F H H 7 9.530 9.214 0.316 5907 14 . 1 1 8 8 R N N 8 121.100 125.131 -4.031 5908 14 . 1 1 8 8 R HA H 8 5.700 5.243 0.457 5909 14 . 1 1 8 8 R C C 8 175.400 175.557 -0.157 5910 14 . 1 1 8 8 R CA C 8 54.500 54.940 -0.440 5911 14 . 1 1 8 8 R CB C 8 33.800 31.966 1.834 5912 14 . 1 1 8 8 R H H 8 8.770 9.387 -0.617 5913 14 . 1 1 9 9 G N N 9 111.500 112.779 -1.279 5914 14 . 1 1 9 9 G C C 9 171.200 173.188 -1.988 5915 14 . 1 1 9 9 G CA C 9 45.200 45.794 -0.594 5916 14 . 1 1 9 9 G H H 9 8.630 8.588 0.042 5917 14 . 1 1 10 10 D N N 10 117.300 119.297 -1.997 5918 14 . 1 1 10 10 D HA H 10 4.710 4.673 0.037 5919 14 . 1 1 10 10 D C C 10 175.300 176.153 -0.853 5920 14 . 1 1 10 10 D CA C 10 53.400 53.909 -0.509 5921 14 . 1 1 10 10 D CB C 10 41.400 40.671 0.729 5922 14 . 1 1 10 10 D H H 10 8.230 8.713 -0.483 5923 14 . 1 1 11 11 D N N 11 119.000 121.598 -2.598 5924 14 . 1 1 11 11 D HA H 11 4.690 4.606 0.084 5925 14 . 1 1 11 11 D C C 11 175.500 176.092 -0.592 5926 14 . 1 1 11 11 D CA C 11 52.600 54.214 -1.614 5927 14 . 1 1 11 11 D CB C 11 41.500 41.115 0.385 5928 14 . 1 1 11 11 D H H 11 7.400 7.433 -0.033 5929 14 . 1 1 12 12 L N N 12 125.800 126.844 -1.044 5930 14 . 1 1 12 12 L HA H 12 3.850 4.091 -0.241 5931 14 . 1 1 12 12 L C C 12 179.100 177.750 1.350 5932 14 . 1 1 12 12 L CA C 12 57.800 58.395 -0.595 5933 14 . 1 1 12 12 L CB C 12 41.700 41.495 0.205 5934 14 . 1 1 12 12 L H H 12 8.520 8.877 -0.357 5935 14 . 1 1 13 13 E N N 13 119.800 118.896 0.904 5936 14 . 1 1 13 13 E HA H 13 3.980 4.000 -0.020 5937 14 . 1 1 13 13 E C C 13 178.600 178.444 0.156 5938 14 . 1 1 13 13 E CA C 13 59.300 59.790 -0.490 5939 14 . 1 1 13 13 E CB C 13 29.100 29.257 -0.157 5940 14 . 1 1 13 13 E H H 13 8.140 8.626 -0.486 5941 14 . 1 1 14 14 A N N 14 122.200 121.485 0.715 5942 14 . 1 1 14 14 A HA H 14 3.380 3.027 0.353 5943 14 . 1 1 14 14 A C C 14 179.300 179.068 0.232 5944 14 . 1 1 14 14 A CA C 14 54.400 54.282 0.118 5945 14 . 1 1 14 14 A CB C 14 18.700 17.452 1.248 5946 14 . 1 1 14 14 A H H 14 7.460 7.735 -0.275 5947 14 . 1 1 15 15 F N N 15 115.400 119.716 -4.316 5948 14 . 1 1 15 15 F HA H 15 3.850 3.952 -0.102 5949 14 . 1 1 15 15 F C C 15 177.000 177.269 -0.269 5950 14 . 1 1 15 15 F CA C 15 57.700 60.956 -3.256 5951 14 . 1 1 15 15 F CB C 15 37.500 39.289 -1.789 5952 14 . 1 1 15 15 F H H 15 7.380 7.973 -0.593 5953 14 . 1 1 16 16 E N N 16 118.800 117.793 1.007 5954 14 . 1 1 16 16 E HA H 16 3.660 3.476 0.184 5955 14 . 1 1 16 16 E C C 16 178.700 178.627 0.073 5956 14 . 1 1 16 16 E CA C 16 59.800 59.613 0.187 5957 14 . 1 1 16 16 E CB C 16 29.100 29.171 -0.071 5958 14 . 1 1 16 16 E H H 16 7.990 8.202 -0.212 5959 14 . 1 1 17 17 K N N 17 118.200 119.645 -1.445 5960 14 . 1 1 17 17 K HA H 17 3.780 3.971 -0.191 5961 14 . 1 1 17 17 K C C 17 179.000 178.739 0.261 5962 14 . 1 1 17 17 K CA C 17 59.600 59.431 0.169 5963 14 . 1 1 17 17 K CB C 17 32.400 32.472 -0.072 5964 14 . 1 1 17 17 K H H 17 7.550 7.969 -0.419 5965 14 . 1 1 18 18 A N N 18 122.400 121.789 0.611 5966 14 . 1 1 18 18 A HA H 18 3.890 3.784 0.106 5967 14 . 1 1 18 18 A C C 18 178.900 179.544 -0.644 5968 14 . 1 1 18 18 A CA C 18 54.800 54.876 -0.076 5969 14 . 1 1 18 18 A CB C 18 17.100 17.548 -0.448 5970 14 . 1 1 18 18 A H H 18 8.060 7.897 0.163 5971 14 . 1 1 19 19 L N N 19 118.700 119.073 -0.373 5972 14 . 1 1 19 19 L HA H 19 3.690 3.917 -0.227 5973 14 . 1 1 19 19 L C C 19 177.700 178.183 -0.483 5974 14 . 1 1 19 19 L CA C 19 57.900 57.257 0.643 5975 14 . 1 1 19 19 L CB C 19 41.700 41.471 0.229 5976 14 . 1 1 19 19 L H H 19 8.280 7.429 0.851 5977 14 . 1 1 20 20 K N N 20 116.600 118.560 -1.960 5978 14 . 1 1 20 20 K HA H 20 3.780 3.843 -0.063 5979 14 . 1 1 20 20 K C C 20 179.700 178.744 0.956 5980 14 . 1 1 20 20 K CA C 20 60.000 59.704 0.296 5981 14 . 1 1 20 20 K CB C 20 32.400 32.362 0.038 5982 14 . 1 1 20 20 K H H 20 7.760 7.988 -0.228 5983 14 . 1 1 21 21 E N N 21 118.700 119.215 -0.515 5984 14 . 1 1 21 21 E HA H 21 4.300 4.043 0.257 5985 14 . 1 1 21 21 E C C 21 178.500 179.486 -0.986 5986 14 . 1 1 21 21 E CA C 21 58.400 59.403 -1.003 5987 14 . 1 1 21 21 E CB C 21 29.100 29.769 -0.669 5988 14 . 1 1 21 21 E H H 21 7.750 8.172 -0.422 5989 14 . 1 1 22 22 M N N 22 119.100 119.420 -0.320 5990 14 . 1 1 22 22 M HA H 22 4.390 4.127 0.263 5991 14 . 1 1 22 22 M C C 22 178.800 178.674 0.126 5992 14 . 1 1 22 22 M CA C 22 57.300 58.506 -1.206 5993 14 . 1 1 22 22 M CB C 22 31.200 32.867 -1.667 5994 14 . 1 1 22 22 M H H 22 8.300 7.844 0.456 5995 14 . 1 1 23 23 I N N 23 120.200 119.365 0.835 5996 14 . 1 1 23 23 I HA H 23 3.550 3.624 -0.074 5997 14 . 1 1 23 23 I C C 23 177.600 177.901 -0.301 5998 14 . 1 1 23 23 I CA C 23 66.100 64.888 1.212 5999 14 . 1 1 23 23 I CB C 23 37.700 37.575 0.125 6000 14 . 1 1 23 23 I H H 23 8.460 8.042 0.418 6001 14 . 1 1 24 24 R N N 24 120.200 120.592 -0.392 6002 14 . 1 1 24 24 R HA H 24 3.890 3.936 -0.046 6003 14 . 1 1 24 24 R C C 24 179.400 179.018 0.382 6004 14 . 1 1 24 24 R CA C 24 59.900 59.882 0.018 6005 14 . 1 1 24 24 R CB C 24 30.200 30.086 0.114 6006 14 . 1 1 24 24 R H H 24 7.720 8.385 -0.665 6007 14 . 1 1 25 25 Q N N 25 117.100 118.114 -1.014 6008 14 . 1 1 25 25 Q HA H 25 3.930 4.095 -0.165 6009 14 . 1 1 25 25 Q C C 25 177.600 178.865 -1.265 6010 14 . 1 1 25 25 Q CA C 25 58.000 58.734 -0.734 6011 14 . 1 1 25 25 Q CB C 25 27.800 28.544 -0.744 6012 14 . 1 1 25 25 Q H H 25 8.190 7.853 0.337 6013 14 . 1 1 26 26 A N N 26 120.300 122.833 -2.533 6014 14 . 1 1 26 26 A HA H 26 3.690 4.311 -0.621 6015 14 . 1 1 26 26 A C C 26 179.400 179.770 -0.370 6016 14 . 1 1 26 26 A CA C 26 54.200 54.846 -0.646 6017 14 . 1 1 26 26 A CB C 26 18.300 18.532 -0.232 6018 14 . 1 1 26 26 A H H 26 8.240 7.939 0.301 6019 14 . 1 1 27 27 R N N 27 117.500 117.958 -0.458 6020 14 . 1 1 27 27 R HA H 27 4.070 4.143 -0.073 6021 14 . 1 1 27 27 R C C 27 178.900 178.424 0.476 6022 14 . 1 1 27 27 R CA C 27 58.500 59.468 -0.968 6023 14 . 1 1 27 27 R CB C 27 29.700 30.058 -0.358 6024 14 . 1 1 27 27 R H H 27 8.080 8.168 -0.088 6025 14 . 1 1 28 28 K N N 28 119.100 117.047 2.053 6026 14 . 1 1 28 28 K HA H 28 4.000 4.125 -0.125 6027 14 . 1 1 28 28 K C C 28 176.900 176.266 0.634 6028 14 . 1 1 28 28 K CA C 28 58.600 57.613 0.987 6029 14 . 1 1 28 28 K CB C 28 32.100 32.858 -0.758 6030 14 . 1 1 28 28 K H H 28 7.520 7.321 0.199 6031 14 . 1 1 29 29 F N N 29 114.500 117.985 -3.485 6032 14 . 1 1 29 29 F HA H 29 4.930 4.886 0.044 6033 14 . 1 1 29 29 F C C 29 173.600 175.829 -2.229 6034 14 . 1 1 29 29 F CA C 29 55.800 57.571 -1.771 6035 14 . 1 1 29 29 F CB C 29 39.000 41.699 -2.699 6036 14 . 1 1 29 29 F H H 29 7.010 7.977 -0.967 6037 14 . 1 1 30 30 A N N 30 121.600 122.574 -0.974 6038 14 . 1 1 30 30 A HA H 30 4.130 4.593 -0.463 6039 14 . 1 1 30 30 A C C 30 176.700 177.376 -0.676 6040 14 . 1 1 30 30 A CA C 30 52.900 51.798 1.102 6041 14 . 1 1 30 30 A CB C 30 17.000 19.079 -2.079 6042 14 . 1 1 30 30 A H H 30 7.830 8.653 -0.823 6043 14 . 1 1 31 31 G N N 31 105.400 106.911 -1.511 6044 14 . 1 1 31 31 G C C 31 173.100 172.767 0.333 6045 14 . 1 1 31 31 G CA C 31 45.100 44.716 0.384 6046 14 . 1 1 31 31 G H H 31 7.950 8.197 -0.247 6047 14 . 1 1 32 32 T N N 32 115.700 120.369 -4.669 6048 14 . 1 1 32 32 T HA H 32 4.580 4.822 -0.242 6049 14 . 1 1 32 32 T C C 32 173.100 174.146 -1.046 6050 14 . 1 1 32 32 T CA C 32 61.900 63.037 -1.137 6051 14 . 1 1 32 32 T CB C 32 70.500 69.204 1.296 6052 14 . 1 1 32 32 T H H 32 8.220 9.088 -0.868 6053 14 . 1 1 33 33 V N N 33 125.300 128.211 -2.911 6054 14 . 1 1 33 33 V HA H 33 5.150 4.838 0.312 6055 14 . 1 1 33 33 V C C 33 175.300 175.220 0.080 6056 14 . 1 1 33 33 V CA C 33 60.800 61.188 -0.388 6057 14 . 1 1 33 33 V CB C 33 34.300 32.659 1.641 6058 14 . 1 1 33 33 V H H 33 8.610 9.129 -0.519 6059 14 . 1 1 34 34 T N N 34 120.200 122.369 -2.169 6060 14 . 1 1 34 34 T HA H 34 4.670 5.236 -0.566 6061 14 . 1 1 34 34 T CA C 34 60.200 59.479 0.721 6062 14 . 1 1 34 34 T CB C 34 71.600 72.141 -0.541 6063 14 . 1 1 34 34 T H H 34 8.890 9.148 -0.258 6064 14 . 1 1 35 35 Y N N 35 118.100 120.550 -2.450 6065 14 . 1 1 35 35 Y HA H 35 5.720 6.065 -0.345 6066 14 . 1 1 35 35 Y C C 35 174.400 173.263 1.137 6067 14 . 1 1 35 35 Y CA C 35 56.200 55.622 0.578 6068 14 . 1 1 35 35 Y CB C 35 41.800 42.210 -0.410 6069 14 . 1 1 35 35 Y H H 35 8.360 8.765 -0.405 6070 14 . 1 1 36 36 T N N 36 115.200 114.140 1.060 6071 14 . 1 1 36 36 T HA H 36 4.400 5.189 -0.789 6072 14 . 1 1 36 36 T CA C 36 60.200 60.560 -0.360 6073 14 . 1 1 36 36 T CB C 36 71.800 71.597 0.203 6074 14 . 1 1 36 36 T H H 36 9.020 9.198 -0.178 6075 14 . 1 1 37 37 L N N 37 129.300 126.415 2.885 6076 14 . 1 1 37 37 L HA H 37 5.020 4.883 0.137 6077 14 . 1 1 37 37 L C C 37 174.900 174.846 0.054 6078 14 . 1 1 37 37 L CA C 37 54.400 54.091 0.309 6079 14 . 1 1 37 37 L CB C 37 43.800 42.123 1.677 6080 14 . 1 1 37 37 L H H 37 8.850 9.046 -0.196 6081 14 . 1 1 38 38 D N N 38 127.200 125.001 2.199 6082 14 . 1 1 38 38 D HA H 38 4.850 4.956 -0.106 6083 14 . 1 1 38 38 D CA C 38 53.000 52.496 0.504 6084 14 . 1 1 38 38 D CB C 38 42.300 41.907 0.393 6085 14 . 1 1 38 38 D H H 38 8.740 8.979 -0.239 6086 14 . 1 1 39 39 G N N 39 114.000 115.565 -1.565 6087 14 . 1 1 39 39 G C C 39 174.000 174.744 -0.744 6088 14 . 1 1 39 39 G CA C 39 47.400 47.300 0.100 6089 14 . 1 1 39 39 G H H 39 8.700 8.909 -0.209 6090 14 . 1 1 40 40 N N N 40 124.400 124.558 -0.158 6091 14 . 1 1 40 40 N HA H 40 5.070 4.805 0.265 6092 14 . 1 1 40 40 N C C 40 173.100 173.749 -0.649 6093 14 . 1 1 40 40 N CA C 40 53.200 52.971 0.229 6094 14 . 1 1 40 40 N CB C 40 39.300 39.001 0.299 6095 14 . 1 1 40 40 N H H 40 8.740 8.725 0.015 6096 14 . 1 1 41 41 D N N 41 118.500 121.183 -2.683 6097 14 . 1 1 41 41 D HA H 41 5.410 5.673 -0.263 6098 14 . 1 1 41 41 D C C 41 173.600 173.989 -0.389 6099 14 . 1 1 41 41 D CA C 41 53.700 52.615 1.085 6100 14 . 1 1 41 41 D CB C 41 43.800 44.004 -0.204 6101 14 . 1 1 41 41 D H H 41 7.980 7.707 0.273 6102 14 . 1 1 42 42 L N N 42 125.100 127.842 -2.742 6103 14 . 1 1 42 42 L HA H 42 4.960 5.026 -0.066 6104 14 . 1 1 42 42 L C C 42 173.600 175.057 -1.457 6105 14 . 1 1 42 42 L CA C 42 53.400 54.099 -0.699 6106 14 . 1 1 42 42 L CB C 42 43.700 44.149 -0.449 6107 14 . 1 1 42 42 L H H 42 8.520 9.287 -0.767 6108 14 . 1 1 43 43 E N N 43 127.800 126.592 1.208 6109 14 . 1 1 43 43 E HA H 43 5.280 4.718 0.562 6110 14 . 1 1 43 43 E C C 43 174.900 175.516 -0.616 6111 14 . 1 1 43 43 E CA C 43 54.500 56.254 -1.754 6112 14 . 1 1 43 43 E CB C 43 32.000 30.365 1.635 6113 14 . 1 1 43 43 E H H 43 8.990 9.172 -0.182 6114 14 . 1 1 44 44 I N N 44 126.300 126.716 -0.416 6115 14 . 1 1 44 44 I HA H 44 4.760 4.899 -0.139 6116 14 . 1 1 44 44 I C C 44 173.800 174.568 -0.768 6117 14 . 1 1 44 44 I CA C 44 60.000 60.625 -0.625 6118 14 . 1 1 44 44 I CB C 44 41.200 38.622 2.578 6119 14 . 1 1 44 44 I H H 44 9.590 9.422 0.168 6120 14 . 1 1 45 45 R N N 45 127.800 129.079 -1.279 6121 14 . 1 1 45 45 R HA H 45 5.250 5.080 0.170 6122 14 . 1 1 45 45 R C C 45 175.300 174.721 0.579 6123 14 . 1 1 45 45 R CA C 45 55.000 54.717 0.283 6124 14 . 1 1 45 45 R CB C 45 31.700 32.968 -1.268 6125 14 . 1 1 45 45 R H H 45 9.130 9.451 -0.321 6126 14 . 1 1 46 46 I N N 46 125.800 129.406 -3.606 6127 14 . 1 1 46 46 I HA H 46 5.150 5.007 0.143 6128 14 . 1 1 46 46 I C C 46 175.600 174.761 0.839 6129 14 . 1 1 46 46 I CA C 46 60.100 60.027 0.073 6130 14 . 1 1 46 46 I CB C 46 39.900 39.384 0.516 6131 14 . 1 1 46 46 I H H 46 9.180 9.278 -0.098 6132 14 . 1 1 47 47 T N N 47 118.800 121.406 -2.606 6133 14 . 1 1 47 47 T HA H 47 5.010 4.832 0.178 6134 14 . 1 1 47 47 T C C 47 174.300 175.219 -0.919 6135 14 . 1 1 47 47 T CA C 47 60.100 60.985 -0.885 6136 14 . 1 1 47 47 T CB C 47 70.900 71.188 -0.288 6137 14 . 1 1 47 47 T H H 47 9.020 8.841 0.179 6138 14 . 1 1 48 48 G N N 48 109.000 114.554 -5.554 6139 14 . 1 1 48 48 G C C 48 174.700 173.684 1.016 6140 14 . 1 1 48 48 G CA C 48 46.200 46.859 -0.659 6141 14 . 1 1 48 48 G H H 48 8.350 8.855 -0.505 6142 14 . 1 1 49 49 V N N 49 114.200 113.098 1.102 6143 14 . 1 1 49 49 V HA H 49 4.260 4.800 -0.540 6144 14 . 1 1 49 49 V CA C 49 58.200 58.014 0.186 6145 14 . 1 1 49 49 V CB C 49 32.500 34.242 -1.742 6146 14 . 1 1 49 49 V H H 49 7.760 7.093 0.667 6147 14 . 1 1 50 50 P HA H 50 4.580 4.542 0.038 6148 14 . 1 1 50 50 P C C 50 177.200 177.500 -0.300 6149 14 . 1 1 50 50 P CA C 50 61.800 63.221 -1.421 6150 14 . 1 1 50 50 P CB C 50 32.500 32.242 0.258 6151 14 . 1 1 51 51 E N N 51 123.400 123.504 -0.104 6152 14 . 1 1 51 51 E HA H 51 4.000 4.028 -0.028 6153 14 . 1 1 51 51 E C C 51 178.500 178.680 -0.180 6154 14 . 1 1 51 51 E CA C 51 59.500 59.528 -0.028 6155 14 . 1 1 51 51 E CB C 51 29.300 29.045 0.255 6156 14 . 1 1 51 51 E H H 51 8.890 8.638 0.252 6157 14 . 1 1 52 52 Q N N 52 115.200 118.400 -3.200 6158 14 . 1 1 52 52 Q HA H 52 4.100 4.061 0.039 6159 14 . 1 1 52 52 Q C C 52 177.300 177.464 -0.164 6160 14 . 1 1 52 52 Q CA C 52 58.600 58.656 -0.056 6161 14 . 1 1 52 52 Q CB C 52 27.700 27.744 -0.044 6162 14 . 1 1 52 52 Q H H 52 8.910 8.306 0.604 6163 14 . 1 1 53 53 V N N 53 114.900 120.944 -6.044 6164 14 . 1 1 53 53 V HA H 53 4.120 3.567 0.553 6165 14 . 1 1 53 53 V C C 53 176.100 177.547 -1.447 6166 14 . 1 1 53 53 V CA C 53 62.100 66.549 -4.449 6167 14 . 1 1 53 53 V CB C 53 31.900 30.828 1.072 6168 14 . 1 1 53 53 V H H 53 7.080 7.567 -0.487 6169 14 . 1 1 54 54 R N N 54 121.500 120.657 0.843 6170 14 . 1 1 54 54 R HA H 54 3.620 3.883 -0.263 6171 14 . 1 1 54 54 R C C 54 177.100 178.525 -1.425 6172 14 . 1 1 54 54 R CA C 54 60.400 59.277 1.123 6173 14 . 1 1 54 54 R CB C 54 29.700 29.983 -0.283 6174 14 . 1 1 54 54 R H H 54 7.510 7.668 -0.158 6175 14 . 1 1 55 55 K N N 55 116.800 118.511 -1.711 6176 14 . 1 1 55 55 K HA H 55 3.890 4.048 -0.158 6177 14 . 1 1 55 55 K C C 55 176.000 179.955 -3.955 6178 14 . 1 1 55 55 K CA C 55 59.600 59.669 -0.069 6179 14 . 1 1 55 55 K CB C 55 31.800 32.059 -0.259 6180 14 . 1 1 55 55 K H H 55 8.170 7.826 0.344 6181 14 . 1 1 56 56 E N N 56 120.200 120.737 -0.537 6182 14 . 1 1 56 56 E HA H 56 4.050 4.043 0.007 6183 14 . 1 1 56 56 E CA C 56 59.100 58.895 0.205 6184 14 . 1 1 56 56 E CB C 56 29.200 29.688 -0.488 6185 14 . 1 1 56 56 E H H 56 7.600 7.844 -0.244 6186 14 . 1 1 57 57 L N N 57 120.200 120.405 -0.205 6187 14 . 1 1 57 57 L HA H 57 3.970 3.924 0.046 6188 14 . 1 1 57 57 L C C 57 178.300 178.730 -0.430 6189 14 . 1 1 57 57 L CA C 57 57.700 57.881 -0.181 6190 14 . 1 1 57 57 L CB C 57 42.000 41.411 0.589 6191 14 . 1 1 57 57 L H H 57 7.980 8.165 -0.185 6192 14 . 1 1 58 58 A N N 58 120.600 121.622 -1.022 6193 14 . 1 1 58 58 A HA H 58 3.400 3.741 -0.341 6194 14 . 1 1 58 58 A C C 58 178.600 178.866 -0.266 6195 14 . 1 1 58 58 A CA C 58 55.200 55.134 0.066 6196 14 . 1 1 58 58 A CB C 58 17.600 17.748 -0.148 6197 14 . 1 1 58 58 A H H 58 7.820 8.342 -0.522 6198 14 . 1 1 59 59 K N N 59 116.600 118.478 -1.878 6199 14 . 1 1 59 59 K HA H 59 3.990 4.289 -0.299 6200 14 . 1 1 59 59 K C C 59 179.900 178.093 1.807 6201 14 . 1 1 59 59 K CA C 59 59.400 59.394 0.006 6202 14 . 1 1 59 59 K CB C 59 32.000 32.050 -0.050 6203 14 . 1 1 59 59 K H H 59 7.630 8.033 -0.403 6204 14 . 1 1 60 60 E N N 60 120.700 118.785 1.915 6205 14 . 1 1 60 60 E HA H 60 4.390 4.059 0.331 6206 14 . 1 1 60 60 E C C 60 178.100 178.350 -0.250 6207 14 . 1 1 60 60 E CA C 60 58.100 59.631 -1.531 6208 14 . 1 1 60 60 E CB C 60 28.800 29.240 -0.440 6209 14 . 1 1 60 60 E H H 60 7.950 8.449 -0.499 6210 14 . 1 1 61 61 A N N 61 122.400 121.921 0.479 6211 14 . 1 1 61 61 A HA H 61 4.160 4.395 -0.235 6212 14 . 1 1 61 61 A C C 61 179.100 179.994 -0.894 6213 14 . 1 1 61 61 A CA C 61 56.000 55.115 0.885 6214 14 . 1 1 61 61 A CB C 61 17.300 18.312 -1.012 6215 14 . 1 1 61 61 A H H 61 8.300 8.106 0.194 6216 14 . 1 1 62 62 E N N 62 115.600 117.976 -2.376 6217 14 . 1 1 62 62 E HA H 62 4.040 4.041 -0.001 6218 14 . 1 1 62 62 E C C 62 179.200 179.239 -0.039 6219 14 . 1 1 62 62 E CA C 62 59.200 59.588 -0.388 6220 14 . 1 1 62 62 E CB C 62 29.300 29.243 0.057 6221 14 . 1 1 62 62 E H H 62 8.100 8.424 -0.324 6222 14 . 1 1 63 63 R N N 63 122.800 120.452 2.348 6223 14 . 1 1 63 63 R HA H 63 4.040 4.153 -0.113 6224 14 . 1 1 63 63 R C C 63 179.100 178.951 0.149 6225 14 . 1 1 63 63 R CA C 63 59.600 58.987 0.613 6226 14 . 1 1 63 63 R CB C 63 29.800 29.933 -0.133 6227 14 . 1 1 63 63 R H H 63 8.250 7.729 0.521 6228 14 . 1 1 64 64 L N N 64 120.800 120.130 0.670 6229 14 . 1 1 64 64 L HA H 64 3.870 4.057 -0.187 6230 14 . 1 1 64 64 L C C 64 178.200 179.249 -1.049 6231 14 . 1 1 64 64 L CA C 64 57.500 58.039 -0.539 6232 14 . 1 1 64 64 L CB C 64 42.300 41.616 0.684 6233 14 . 1 1 64 64 L H H 64 8.460 8.438 0.022 6234 14 . 1 1 65 65 A N N 65 120.200 121.868 -1.668 6235 14 . 1 1 65 65 A HA H 65 4.050 4.305 -0.255 6236 14 . 1 1 65 65 A C C 65 179.500 180.149 -0.649 6237 14 . 1 1 65 65 A CA C 65 55.200 55.881 -0.681 6238 14 . 1 1 65 65 A CB C 65 17.900 18.631 -0.731 6239 14 . 1 1 65 65 A H H 65 8.190 8.654 -0.464 6240 14 . 1 1 66 66 K N N 66 116.500 118.028 -1.528 6241 14 . 1 1 66 66 K HA H 66 4.190 4.102 0.088 6242 14 . 1 1 66 66 K C C 66 178.800 179.264 -0.464 6243 14 . 1 1 66 66 K CA C 66 58.900 59.611 -0.711 6244 14 . 1 1 66 66 K CB C 66 32.300 32.234 0.066 6245 14 . 1 1 66 66 K H H 66 7.700 8.218 -0.518 6246 14 . 1 1 67 67 E N N 67 120.200 119.284 0.916 6247 14 . 1 1 67 67 E HA H 67 3.840 3.947 -0.107 6248 14 . 1 1 67 67 E C C 67 178.000 177.920 0.080 6249 14 . 1 1 67 67 E CA C 67 59.100 59.083 0.017 6250 14 . 1 1 67 67 E CB C 67 29.300 29.477 -0.177 6251 14 . 1 1 67 67 E H H 67 8.270 8.289 -0.019 6252 14 . 1 1 68 68 F N N 68 113.400 114.128 -0.728 6253 14 . 1 1 68 68 F HA H 68 4.760 4.513 0.247 6254 14 . 1 1 68 68 F C C 68 174.400 174.761 -0.361 6255 14 . 1 1 68 68 F CA C 68 56.300 58.094 -1.794 6256 14 . 1 1 68 68 F CB C 68 39.400 39.781 -0.381 6257 14 . 1 1 68 68 F H H 68 7.800 7.388 0.412 6258 14 . 1 1 69 69 N N N 69 118.200 113.774 4.426 6259 14 . 1 1 69 69 N HA H 69 4.510 4.391 0.119 6260 14 . 1 1 69 69 N CA C 69 54.200 54.559 -0.359 6261 14 . 1 1 69 69 N CB C 69 37.000 37.486 -0.486 6262 14 . 1 1 69 69 N H H 69 7.950 7.971 -0.021 6263 14 . 1 1 70 70 I N N 70 113.900 115.972 -2.072 6264 14 . 1 1 70 70 I HA H 70 4.950 4.439 0.511 6265 14 . 1 1 70 70 I CA C 70 59.800 59.620 0.180 6266 14 . 1 1 70 70 I CB C 70 40.000 39.957 0.043 6267 14 . 1 1 70 70 I H H 70 8.480 7.845 0.635 6268 14 . 1 1 71 71 T N N 71 113.600 118.621 -5.021 6269 14 . 1 1 71 71 T HA H 71 4.820 4.937 -0.117 6270 14 . 1 1 71 71 T C C 71 173.500 173.642 -0.142 6271 14 . 1 1 71 71 T CA C 71 61.500 62.135 -0.635 6272 14 . 1 1 71 71 T CB C 71 71.200 70.763 0.437 6273 14 . 1 1 71 71 T H H 71 8.520 8.488 0.032 6274 14 . 1 1 72 72 V N N 72 122.600 123.333 -0.733 6275 14 . 1 1 72 72 V HA H 72 5.330 4.811 0.519 6276 14 . 1 1 72 72 V C C 72 173.200 174.137 -0.937 6277 14 . 1 1 72 72 V CA C 72 59.200 60.217 -1.017 6278 14 . 1 1 72 72 V CB C 72 35.800 35.729 0.071 6279 14 . 1 1 72 72 V H H 72 8.720 8.679 0.041 6280 14 . 1 1 73 73 T N N 73 119.300 118.503 0.797 6281 14 . 1 1 73 73 T HA H 73 4.410 5.187 -0.777 6282 14 . 1 1 73 73 T CA C 73 60.100 59.791 0.309 6283 14 . 1 1 73 73 T CB C 73 71.800 71.650 0.150 6284 14 . 1 1 73 73 T H H 73 8.430 8.841 -0.411 6285 14 . 1 1 74 74 Y N N 74 118.100 118.753 -0.653 6286 14 . 1 1 74 74 Y HA H 74 5.530 5.669 -0.139 6287 14 . 1 1 74 74 Y CA C 74 55.900 55.624 0.276 6288 14 . 1 1 74 74 Y CB C 74 41.600 41.825 -0.225 6289 14 . 1 1 74 74 Y H H 74 8.120 8.696 -0.576 6290 14 . 1 1 75 75 T N N 75 115.000 112.998 2.002 6291 14 . 1 1 75 75 T HA H 75 4.590 5.162 -0.572 6292 14 . 1 1 75 75 T CA C 75 60.700 59.633 1.067 6293 14 . 1 1 75 75 T CB C 75 71.700 71.692 0.008 6294 14 . 1 1 75 75 T H H 75 8.810 9.171 -0.361 6295 14 . 1 1 76 76 I N N 76 124.400 124.415 -0.015 6296 14 . 1 1 76 76 I HA H 76 4.800 5.141 -0.341 6297 14 . 1 1 76 76 I C C 76 175.300 174.689 0.611 6298 14 . 1 1 76 76 I CA C 76 59.900 59.506 0.394 6299 14 . 1 1 76 76 I CB C 76 39.500 40.856 -1.356 6300 14 . 1 1 76 76 I H H 76 8.650 8.924 -0.274 6301 14 . 1 1 77 77 R N N 77 125.900 123.887 2.013 6302 14 . 1 1 77 77 R HA H 77 4.570 5.007 -0.437 6303 14 . 1 1 77 77 R CA C 77 55.100 54.592 0.508 6304 14 . 1 1 77 77 R CB C 77 32.500 33.776 -1.276 6305 14 . 1 1 77 77 R H H 77 8.680 8.774 -0.094 6306 14 . 1 1 78 78 L N N 78 124.400 124.965 -0.565 6307 14 . 1 1 78 78 L HA H 78 4.320 4.946 -0.626 6308 14 . 1 1 78 78 L C C 78 177.000 175.484 1.516 6309 14 . 1 1 78 78 L CA C 78 55.200 53.805 1.395 6310 14 . 1 1 78 78 L CB C 78 42.200 44.367 -2.167 6311 14 . 1 1 78 78 L H H 78 8.500 8.922 -0.422 6312 14 . 1 1 79 79 E N N 79 121.300 126.422 -5.122 6313 14 . 1 1 79 79 E HA H 79 4.150 4.518 -0.368 6314 14 . 1 1 79 79 E C C 79 173.700 176.051 -2.351 6315 14 . 1 1 79 79 E CA C 79 55.400 56.528 -1.128 6316 14 . 1 1 79 79 E CB C 79 30.100 29.137 0.963 6317 14 . 1 1 79 79 E H H 79 8.310 8.653 -0.343 6318 14 . 1 1 80 80 H N N 80 125.300 123.326 1.974 6319 14 . 1 1 80 80 H HA H 80 4.580 4.907 -0.327 6320 14 . 1 1 80 80 H CA C 80 57.100 56.036 1.064 6321 14 . 1 1 80 80 H CB C 80 30.300 32.852 -2.552 6322 14 . 1 1 80 80 H H H 80 8.090 8.172 -0.082 6323 15 . 1 1 2 2 E N N 2 121.100 121.786 -0.686 6324 15 . 1 1 2 2 E HA H 2 5.260 5.182 0.078 6325 15 . 1 1 2 2 E C C 2 174.300 174.477 -0.177 6326 15 . 1 1 2 2 E CA C 2 54.300 54.807 -0.507 6327 15 . 1 1 2 2 E CB C 2 32.400 33.663 -1.263 6328 15 . 1 1 2 2 E H H 2 8.720 8.616 0.104 6329 15 . 1 1 3 3 M N N 3 122.600 123.878 -1.278 6330 15 . 1 1 3 3 M HA H 3 5.120 5.083 0.037 6331 15 . 1 1 3 3 M C C 3 172.600 173.965 -1.365 6332 15 . 1 1 3 3 M CA C 3 54.600 54.452 0.148 6333 15 . 1 1 3 3 M CB C 3 37.000 35.874 1.126 6334 15 . 1 1 3 3 M H H 3 8.990 8.633 0.357 6335 15 . 1 1 4 4 D N N 4 126.300 125.959 0.341 6336 15 . 1 1 4 4 D HA H 4 5.650 5.103 0.547 6337 15 . 1 1 4 4 D C C 4 175.000 175.321 -0.321 6338 15 . 1 1 4 4 D CA C 4 52.600 53.995 -1.395 6339 15 . 1 1 4 4 D CB C 4 41.800 41.804 -0.004 6340 15 . 1 1 4 4 D H H 4 8.810 8.612 0.198 6341 15 . 1 1 5 5 I N N 5 124.600 125.417 -0.817 6342 15 . 1 1 5 5 I HA H 5 4.470 4.659 -0.189 6343 15 . 1 1 5 5 I C C 5 173.600 174.576 -0.976 6344 15 . 1 1 5 5 I CA C 5 60.500 60.463 0.037 6345 15 . 1 1 5 5 I CB C 5 41.100 39.634 1.466 6346 15 . 1 1 5 5 I H H 5 9.520 9.339 0.181 6347 15 . 1 1 6 6 R N N 6 127.500 127.470 0.030 6348 15 . 1 1 6 6 R HA H 6 5.410 5.126 0.284 6349 15 . 1 1 6 6 R C C 6 175.300 174.596 0.704 6350 15 . 1 1 6 6 R CA C 6 54.400 55.177 -0.777 6351 15 . 1 1 6 6 R CB C 6 32.500 30.417 2.083 6352 15 . 1 1 6 6 R H H 6 8.970 9.167 -0.197 6353 15 . 1 1 7 7 F N N 7 125.400 124.948 0.452 6354 15 . 1 1 7 7 F HA H 7 5.720 4.885 0.835 6355 15 . 1 1 7 7 F C C 7 174.800 174.975 -0.175 6356 15 . 1 1 7 7 F CA C 7 56.000 57.892 -1.892 6357 15 . 1 1 7 7 F CB C 7 42.300 40.833 1.467 6358 15 . 1 1 7 7 F H H 7 9.530 9.179 0.351 6359 15 . 1 1 8 8 R N N 8 121.100 122.240 -1.140 6360 15 . 1 1 8 8 R HA H 8 5.700 5.501 0.199 6361 15 . 1 1 8 8 R C C 8 175.400 175.417 -0.017 6362 15 . 1 1 8 8 R CA C 8 54.500 54.928 -0.428 6363 15 . 1 1 8 8 R CB C 8 33.800 33.417 0.383 6364 15 . 1 1 8 8 R H H 8 8.770 9.133 -0.363 6365 15 . 1 1 9 9 G N N 9 111.500 112.667 -1.167 6366 15 . 1 1 9 9 G C C 9 171.200 174.074 -2.874 6367 15 . 1 1 9 9 G CA C 9 45.200 45.234 -0.034 6368 15 . 1 1 9 9 G H H 9 8.630 8.274 0.356 6369 15 . 1 1 10 10 D N N 10 117.300 120.922 -3.622 6370 15 . 1 1 10 10 D HA H 10 4.710 4.663 0.047 6371 15 . 1 1 10 10 D C C 10 175.300 177.540 -2.240 6372 15 . 1 1 10 10 D CA C 10 53.400 54.477 -1.077 6373 15 . 1 1 10 10 D CB C 10 41.400 41.669 -0.269 6374 15 . 1 1 10 10 D H H 10 8.230 8.754 -0.524 6375 15 . 1 1 11 11 D N N 11 119.000 119.335 -0.335 6376 15 . 1 1 11 11 D HA H 11 4.690 4.433 0.257 6377 15 . 1 1 11 11 D C C 11 175.500 176.068 -0.568 6378 15 . 1 1 11 11 D CA C 11 52.600 56.419 -3.819 6379 15 . 1 1 11 11 D CB C 11 41.500 40.705 0.795 6380 15 . 1 1 11 11 D H H 11 7.400 8.210 -0.810 6381 15 . 1 1 12 12 L N N 12 125.800 118.962 6.838 6382 15 . 1 1 12 12 L HA H 12 3.850 4.416 -0.566 6383 15 . 1 1 12 12 L C C 12 179.100 177.687 1.413 6384 15 . 1 1 12 12 L CA C 12 57.800 56.053 1.747 6385 15 . 1 1 12 12 L CB C 12 41.700 44.251 -2.551 6386 15 . 1 1 12 12 L H H 12 8.520 7.564 0.956 6387 15 . 1 1 13 13 E N N 13 119.800 119.471 0.329 6388 15 . 1 1 13 13 E HA H 13 3.980 4.027 -0.047 6389 15 . 1 1 13 13 E C C 13 178.600 179.326 -0.726 6390 15 . 1 1 13 13 E CA C 13 59.300 59.341 -0.041 6391 15 . 1 1 13 13 E CB C 13 29.100 29.043 0.057 6392 15 . 1 1 13 13 E H H 13 8.140 8.539 -0.399 6393 15 . 1 1 14 14 A N N 14 122.200 122.424 -0.224 6394 15 . 1 1 14 14 A HA H 14 3.380 2.608 0.772 6395 15 . 1 1 14 14 A C C 14 179.300 179.377 -0.077 6396 15 . 1 1 14 14 A CA C 14 54.400 54.152 0.248 6397 15 . 1 1 14 14 A CB C 14 18.700 17.552 1.148 6398 15 . 1 1 14 14 A H H 14 7.460 7.738 -0.278 6399 15 . 1 1 15 15 F N N 15 115.400 119.801 -4.401 6400 15 . 1 1 15 15 F HA H 15 3.850 3.989 -0.139 6401 15 . 1 1 15 15 F C C 15 177.000 176.922 0.078 6402 15 . 1 1 15 15 F CA C 15 57.700 61.111 -3.411 6403 15 . 1 1 15 15 F CB C 15 37.500 39.245 -1.745 6404 15 . 1 1 15 15 F H H 15 7.380 7.634 -0.254 6405 15 . 1 1 16 16 E N N 16 118.800 119.134 -0.334 6406 15 . 1 1 16 16 E HA H 16 3.660 3.475 0.185 6407 15 . 1 1 16 16 E C C 16 178.700 178.955 -0.255 6408 15 . 1 1 16 16 E CA C 16 59.800 59.620 0.180 6409 15 . 1 1 16 16 E CB C 16 29.100 29.019 0.081 6410 15 . 1 1 16 16 E H H 16 7.990 8.356 -0.366 6411 15 . 1 1 17 17 K N N 17 118.200 118.642 -0.442 6412 15 . 1 1 17 17 K HA H 17 3.780 3.971 -0.191 6413 15 . 1 1 17 17 K C C 17 179.000 178.967 0.033 6414 15 . 1 1 17 17 K CA C 17 59.600 59.182 0.418 6415 15 . 1 1 17 17 K CB C 17 32.400 32.378 0.022 6416 15 . 1 1 17 17 K H H 17 7.550 8.074 -0.524 6417 15 . 1 1 18 18 A N N 18 122.400 122.106 0.294 6418 15 . 1 1 18 18 A HA H 18 3.890 3.859 0.031 6419 15 . 1 1 18 18 A C C 18 178.900 180.054 -1.154 6420 15 . 1 1 18 18 A CA C 18 54.800 54.725 0.075 6421 15 . 1 1 18 18 A CB C 18 17.100 17.557 -0.457 6422 15 . 1 1 18 18 A H H 18 8.060 7.306 0.754 6423 15 . 1 1 19 19 L N N 19 118.700 119.353 -0.653 6424 15 . 1 1 19 19 L HA H 19 3.690 3.863 -0.173 6425 15 . 1 1 19 19 L C C 19 177.700 178.144 -0.444 6426 15 . 1 1 19 19 L CA C 19 57.900 57.544 0.356 6427 15 . 1 1 19 19 L CB C 19 41.700 41.166 0.534 6428 15 . 1 1 19 19 L H H 19 8.280 7.515 0.765 6429 15 . 1 1 20 20 K N N 20 116.600 118.711 -2.111 6430 15 . 1 1 20 20 K HA H 20 3.780 3.757 0.023 6431 15 . 1 1 20 20 K C C 20 179.700 178.935 0.765 6432 15 . 1 1 20 20 K CA C 20 60.000 59.709 0.291 6433 15 . 1 1 20 20 K CB C 20 32.400 32.452 -0.052 6434 15 . 1 1 20 20 K H H 20 7.760 8.041 -0.281 6435 15 . 1 1 21 21 E N N 21 118.700 118.065 0.635 6436 15 . 1 1 21 21 E HA H 21 4.300 4.002 0.298 6437 15 . 1 1 21 21 E C C 21 178.500 179.741 -1.241 6438 15 . 1 1 21 21 E CA C 21 58.400 59.473 -1.073 6439 15 . 1 1 21 21 E CB C 21 29.100 29.531 -0.431 6440 15 . 1 1 21 21 E H H 21 7.750 8.069 -0.319 6441 15 . 1 1 22 22 M N N 22 119.100 119.118 -0.018 6442 15 . 1 1 22 22 M HA H 22 4.390 4.187 0.203 6443 15 . 1 1 22 22 M C C 22 178.800 178.704 0.096 6444 15 . 1 1 22 22 M CA C 22 57.300 58.697 -1.397 6445 15 . 1 1 22 22 M CB C 22 31.200 33.033 -1.833 6446 15 . 1 1 22 22 M H H 22 8.300 8.133 0.167 6447 15 . 1 1 23 23 I N N 23 120.200 119.364 0.836 6448 15 . 1 1 23 23 I HA H 23 3.550 3.611 -0.061 6449 15 . 1 1 23 23 I C C 23 177.600 177.967 -0.367 6450 15 . 1 1 23 23 I CA C 23 66.100 65.114 0.986 6451 15 . 1 1 23 23 I CB C 23 37.700 37.724 -0.024 6452 15 . 1 1 23 23 I H H 23 8.460 8.175 0.285 6453 15 . 1 1 24 24 R N N 24 120.200 120.798 -0.598 6454 15 . 1 1 24 24 R HA H 24 3.890 3.823 0.067 6455 15 . 1 1 24 24 R C C 24 179.400 178.739 0.661 6456 15 . 1 1 24 24 R CA C 24 59.900 59.877 0.023 6457 15 . 1 1 24 24 R CB C 24 30.200 29.791 0.409 6458 15 . 1 1 24 24 R H H 24 7.720 8.095 -0.375 6459 15 . 1 1 25 25 Q N N 25 117.100 118.161 -1.061 6460 15 . 1 1 25 25 Q HA H 25 3.930 4.039 -0.109 6461 15 . 1 1 25 25 Q C C 25 177.600 178.596 -0.996 6462 15 . 1 1 25 25 Q CA C 25 58.000 58.689 -0.689 6463 15 . 1 1 25 25 Q CB C 25 27.800 28.489 -0.689 6464 15 . 1 1 25 25 Q H H 25 8.190 7.955 0.235 6465 15 . 1 1 26 26 A N N 26 120.300 122.655 -2.355 6466 15 . 1 1 26 26 A HA H 26 3.690 4.191 -0.501 6467 15 . 1 1 26 26 A C C 26 179.400 179.795 -0.395 6468 15 . 1 1 26 26 A CA C 26 54.200 55.201 -1.001 6469 15 . 1 1 26 26 A CB C 26 18.300 18.444 -0.144 6470 15 . 1 1 26 26 A H H 26 8.240 8.383 -0.143 6471 15 . 1 1 27 27 R N N 27 117.500 117.690 -0.190 6472 15 . 1 1 27 27 R HA H 27 4.070 4.061 0.009 6473 15 . 1 1 27 27 R C C 27 178.900 178.812 0.088 6474 15 . 1 1 27 27 R CA C 27 58.500 59.426 -0.926 6475 15 . 1 1 27 27 R CB C 27 29.700 29.882 -0.182 6476 15 . 1 1 27 27 R H H 27 8.080 8.222 -0.142 6477 15 . 1 1 28 28 K N N 28 119.100 120.403 -1.303 6478 15 . 1 1 28 28 K HA H 28 4.000 3.911 0.089 6479 15 . 1 1 28 28 K C C 28 176.900 177.872 -0.972 6480 15 . 1 1 28 28 K CA C 28 58.600 58.864 -0.264 6481 15 . 1 1 28 28 K CB C 28 32.100 32.069 0.031 6482 15 . 1 1 28 28 K H H 28 7.520 7.501 0.019 6483 15 . 1 1 29 29 F N N 29 114.500 116.351 -1.851 6484 15 . 1 1 29 29 F HA H 29 4.930 4.583 0.347 6485 15 . 1 1 29 29 F C C 29 173.600 174.712 -1.112 6486 15 . 1 1 29 29 F CA C 29 55.800 57.510 -1.710 6487 15 . 1 1 29 29 F CB C 29 39.000 39.407 -0.407 6488 15 . 1 1 29 29 F H H 29 7.010 7.668 -0.658 6489 15 . 1 1 30 30 A N N 30 121.600 120.792 0.808 6490 15 . 1 1 30 30 A HA H 30 4.130 3.973 0.157 6491 15 . 1 1 30 30 A C C 30 176.700 176.721 -0.021 6492 15 . 1 1 30 30 A CA C 30 52.900 53.334 -0.434 6493 15 . 1 1 30 30 A CB C 30 17.000 17.098 -0.098 6494 15 . 1 1 30 30 A H H 30 7.830 7.858 -0.028 6495 15 . 1 1 31 31 G N N 31 105.400 105.478 -0.078 6496 15 . 1 1 31 31 G C C 31 173.100 173.103 -0.003 6497 15 . 1 1 31 31 G CA C 31 45.100 44.455 0.645 6498 15 . 1 1 31 31 G H H 31 7.950 8.091 -0.141 6499 15 . 1 1 32 32 T N N 32 115.700 114.810 0.890 6500 15 . 1 1 32 32 T HA H 32 4.580 4.908 -0.328 6501 15 . 1 1 32 32 T C C 32 173.100 173.892 -0.792 6502 15 . 1 1 32 32 T CA C 32 61.900 62.593 -0.693 6503 15 . 1 1 32 32 T CB C 32 70.500 69.911 0.589 6504 15 . 1 1 32 32 T H H 32 8.220 8.758 -0.538 6505 15 . 1 1 33 33 V N N 33 125.300 127.147 -1.847 6506 15 . 1 1 33 33 V HA H 33 5.150 4.903 0.247 6507 15 . 1 1 33 33 V C C 33 175.300 174.386 0.914 6508 15 . 1 1 33 33 V CA C 33 60.800 60.769 0.031 6509 15 . 1 1 33 33 V CB C 33 34.300 34.290 0.010 6510 15 . 1 1 33 33 V H H 33 8.610 8.886 -0.276 6511 15 . 1 1 34 34 T N N 34 120.200 121.741 -1.541 6512 15 . 1 1 34 34 T HA H 34 4.670 5.238 -0.568 6513 15 . 1 1 34 34 T CA C 34 60.200 59.622 0.578 6514 15 . 1 1 34 34 T CB C 34 71.600 71.750 -0.150 6515 15 . 1 1 34 34 T H H 34 8.890 8.694 0.196 6516 15 . 1 1 35 35 Y N N 35 118.100 122.025 -3.925 6517 15 . 1 1 35 35 Y HA H 35 5.720 6.014 -0.294 6518 15 . 1 1 35 35 Y C C 35 174.400 173.116 1.284 6519 15 . 1 1 35 35 Y CA C 35 56.200 55.729 0.471 6520 15 . 1 1 35 35 Y CB C 35 41.800 42.155 -0.355 6521 15 . 1 1 35 35 Y H H 35 8.360 8.801 -0.441 6522 15 . 1 1 36 36 T N N 36 115.200 113.612 1.588 6523 15 . 1 1 36 36 T HA H 36 4.400 5.263 -0.863 6524 15 . 1 1 36 36 T CA C 36 60.200 59.830 0.370 6525 15 . 1 1 36 36 T CB C 36 71.800 71.391 0.409 6526 15 . 1 1 36 36 T H H 36 9.020 9.141 -0.121 6527 15 . 1 1 37 37 L N N 37 129.300 125.241 4.059 6528 15 . 1 1 37 37 L HA H 37 5.020 5.488 -0.468 6529 15 . 1 1 37 37 L C C 37 174.900 175.318 -0.418 6530 15 . 1 1 37 37 L CA C 37 54.400 53.165 1.235 6531 15 . 1 1 37 37 L CB C 37 43.800 43.679 0.121 6532 15 . 1 1 37 37 L H H 37 8.850 9.009 -0.159 6533 15 . 1 1 38 38 D N N 38 127.200 124.437 2.763 6534 15 . 1 1 38 38 D HA H 38 4.850 4.848 0.002 6535 15 . 1 1 38 38 D CA C 38 53.000 52.654 0.346 6536 15 . 1 1 38 38 D CB C 38 42.300 41.681 0.619 6537 15 . 1 1 38 38 D H H 38 8.740 8.835 -0.095 6538 15 . 1 1 39 39 G N N 39 114.000 115.831 -1.831 6539 15 . 1 1 39 39 G C C 39 174.000 174.721 -0.721 6540 15 . 1 1 39 39 G CA C 39 47.400 47.288 0.112 6541 15 . 1 1 39 39 G H H 39 8.700 8.941 -0.241 6542 15 . 1 1 40 40 N N N 40 124.400 124.473 -0.073 6543 15 . 1 1 40 40 N HA H 40 5.070 4.793 0.277 6544 15 . 1 1 40 40 N C C 40 173.100 174.227 -1.127 6545 15 . 1 1 40 40 N CA C 40 53.200 52.972 0.228 6546 15 . 1 1 40 40 N CB C 40 39.300 38.994 0.306 6547 15 . 1 1 40 40 N H H 40 8.740 8.734 0.006 6548 15 . 1 1 41 41 D N N 41 118.500 119.603 -1.103 6549 15 . 1 1 41 41 D HA H 41 5.410 4.949 0.461 6550 15 . 1 1 41 41 D C C 41 173.600 175.582 -1.982 6551 15 . 1 1 41 41 D CA C 41 53.700 53.722 -0.022 6552 15 . 1 1 41 41 D CB C 41 43.800 42.496 1.304 6553 15 . 1 1 41 41 D H H 41 7.980 7.914 0.066 6554 15 . 1 1 42 42 L N N 42 125.100 126.387 -1.287 6555 15 . 1 1 42 42 L HA H 42 4.960 5.366 -0.406 6556 15 . 1 1 42 42 L C C 42 173.600 174.607 -1.007 6557 15 . 1 1 42 42 L CA C 42 53.400 54.110 -0.710 6558 15 . 1 1 42 42 L CB C 42 43.700 44.737 -1.037 6559 15 . 1 1 42 42 L H H 42 8.520 9.296 -0.776 6560 15 . 1 1 43 43 E N N 43 127.800 127.629 0.171 6561 15 . 1 1 43 43 E HA H 43 5.280 4.833 0.447 6562 15 . 1 1 43 43 E C C 43 174.900 175.414 -0.514 6563 15 . 1 1 43 43 E CA C 43 54.500 55.461 -0.961 6564 15 . 1 1 43 43 E CB C 43 32.000 31.051 0.949 6565 15 . 1 1 43 43 E H H 43 8.990 8.982 0.008 6566 15 . 1 1 44 44 I N N 44 126.300 129.237 -2.937 6567 15 . 1 1 44 44 I HA H 44 4.760 4.979 -0.219 6568 15 . 1 1 44 44 I C C 44 173.800 174.309 -0.509 6569 15 . 1 1 44 44 I CA C 44 60.000 60.557 -0.557 6570 15 . 1 1 44 44 I CB C 44 41.200 38.363 2.837 6571 15 . 1 1 44 44 I H H 44 9.590 9.545 0.045 6572 15 . 1 1 45 45 R N N 45 127.800 128.622 -0.822 6573 15 . 1 1 45 45 R HA H 45 5.250 5.107 0.143 6574 15 . 1 1 45 45 R C C 45 175.300 174.899 0.401 6575 15 . 1 1 45 45 R CA C 45 55.000 55.671 -0.671 6576 15 . 1 1 45 45 R CB C 45 31.700 31.286 0.414 6577 15 . 1 1 45 45 R H H 45 9.130 9.265 -0.135 6578 15 . 1 1 46 46 I N N 46 125.800 129.802 -4.002 6579 15 . 1 1 46 46 I HA H 46 5.150 5.064 0.086 6580 15 . 1 1 46 46 I C C 46 175.600 174.872 0.728 6581 15 . 1 1 46 46 I CA C 46 60.100 60.121 -0.021 6582 15 . 1 1 46 46 I CB C 46 39.900 38.558 1.342 6583 15 . 1 1 46 46 I H H 46 9.180 9.356 -0.176 6584 15 . 1 1 47 47 T N N 47 118.800 122.371 -3.571 6585 15 . 1 1 47 47 T HA H 47 5.010 4.750 0.260 6586 15 . 1 1 47 47 T C C 47 174.300 175.524 -1.224 6587 15 . 1 1 47 47 T CA C 47 60.100 61.300 -1.200 6588 15 . 1 1 47 47 T CB C 47 70.900 70.115 0.785 6589 15 . 1 1 47 47 T H H 47 9.020 8.959 0.061 6590 15 . 1 1 48 48 G N N 48 109.000 114.602 -5.602 6591 15 . 1 1 48 48 G C C 48 174.700 174.690 0.010 6592 15 . 1 1 48 48 G CA C 48 46.200 45.076 1.124 6593 15 . 1 1 48 48 G H H 48 8.350 8.997 -0.647 6594 15 . 1 1 49 49 V N N 49 114.200 119.630 -5.430 6595 15 . 1 1 49 49 V HA H 49 4.260 3.938 0.322 6596 15 . 1 1 49 49 V CA C 49 58.200 60.617 -2.417 6597 15 . 1 1 49 49 V CB C 49 32.500 30.967 1.533 6598 15 . 1 1 49 49 V H H 49 7.760 7.689 0.071 6599 15 . 1 1 50 50 P HA H 50 4.580 4.589 -0.009 6600 15 . 1 1 50 50 P C C 50 177.200 176.645 0.555 6601 15 . 1 1 50 50 P CA C 50 61.800 62.206 -0.406 6602 15 . 1 1 50 50 P CB C 50 32.500 32.867 -0.367 6603 15 . 1 1 51 51 E N N 51 123.400 120.612 2.788 6604 15 . 1 1 51 51 E HA H 51 4.000 4.346 -0.346 6605 15 . 1 1 51 51 E C C 51 178.500 178.645 -0.145 6606 15 . 1 1 51 51 E CA C 51 59.500 59.051 0.449 6607 15 . 1 1 51 51 E CB C 51 29.300 29.598 -0.298 6608 15 . 1 1 51 51 E H H 51 8.890 8.545 0.345 6609 15 . 1 1 52 52 Q N N 52 115.200 117.731 -2.531 6610 15 . 1 1 52 52 Q HA H 52 4.100 4.071 0.029 6611 15 . 1 1 52 52 Q C C 52 177.300 177.408 -0.108 6612 15 . 1 1 52 52 Q CA C 52 58.600 58.590 0.010 6613 15 . 1 1 52 52 Q CB C 52 27.700 28.375 -0.675 6614 15 . 1 1 52 52 Q H H 52 8.910 8.195 0.715 6615 15 . 1 1 53 53 V N N 53 114.900 121.142 -6.242 6616 15 . 1 1 53 53 V HA H 53 4.120 3.941 0.179 6617 15 . 1 1 53 53 V C C 53 176.100 177.577 -1.477 6618 15 . 1 1 53 53 V CA C 53 62.100 65.163 -3.063 6619 15 . 1 1 53 53 V CB C 53 31.900 31.335 0.565 6620 15 . 1 1 53 53 V H H 53 7.080 7.826 -0.746 6621 15 . 1 1 54 54 R N N 54 121.500 123.227 -1.727 6622 15 . 1 1 54 54 R HA H 54 3.620 3.903 -0.283 6623 15 . 1 1 54 54 R C C 54 177.100 178.630 -1.530 6624 15 . 1 1 54 54 R CA C 54 60.400 59.314 1.086 6625 15 . 1 1 54 54 R CB C 54 29.700 29.986 -0.286 6626 15 . 1 1 54 54 R H H 54 7.510 7.917 -0.407 6627 15 . 1 1 55 55 K N N 55 116.800 118.413 -1.613 6628 15 . 1 1 55 55 K HA H 55 3.890 4.038 -0.148 6629 15 . 1 1 55 55 K C C 55 176.000 179.413 -3.413 6630 15 . 1 1 55 55 K CA C 55 59.600 59.831 -0.231 6631 15 . 1 1 55 55 K CB C 55 31.800 32.261 -0.461 6632 15 . 1 1 55 55 K H H 55 8.170 8.153 0.017 6633 15 . 1 1 56 56 E N N 56 120.200 119.107 1.093 6634 15 . 1 1 56 56 E HA H 56 4.050 4.100 -0.050 6635 15 . 1 1 56 56 E CA C 56 59.100 59.313 -0.213 6636 15 . 1 1 56 56 E CB C 56 29.200 29.145 0.055 6637 15 . 1 1 56 56 E H H 56 7.600 7.738 -0.138 6638 15 . 1 1 57 57 L N N 57 120.200 121.006 -0.806 6639 15 . 1 1 57 57 L HA H 57 3.970 3.947 0.023 6640 15 . 1 1 57 57 L C C 57 178.300 178.838 -0.538 6641 15 . 1 1 57 57 L CA C 57 57.700 57.908 -0.208 6642 15 . 1 1 57 57 L CB C 57 42.000 41.412 0.588 6643 15 . 1 1 57 57 L H H 57 7.980 8.150 -0.170 6644 15 . 1 1 58 58 A N N 58 120.600 121.788 -1.188 6645 15 . 1 1 58 58 A HA H 58 3.400 3.655 -0.255 6646 15 . 1 1 58 58 A C C 58 178.600 178.990 -0.390 6647 15 . 1 1 58 58 A CA C 58 55.200 55.011 0.189 6648 15 . 1 1 58 58 A CB C 58 17.600 17.878 -0.278 6649 15 . 1 1 58 58 A H H 58 7.820 8.261 -0.441 6650 15 . 1 1 59 59 K N N 59 116.600 118.745 -2.145 6651 15 . 1 1 59 59 K HA H 59 3.990 3.838 0.152 6652 15 . 1 1 59 59 K C C 59 179.900 178.063 1.837 6653 15 . 1 1 59 59 K CA C 59 59.400 60.036 -0.636 6654 15 . 1 1 59 59 K CB C 59 32.000 32.383 -0.383 6655 15 . 1 1 59 59 K H H 59 7.630 7.813 -0.183 6656 15 . 1 1 60 60 E N N 60 120.700 119.016 1.684 6657 15 . 1 1 60 60 E HA H 60 4.390 4.087 0.303 6658 15 . 1 1 60 60 E C C 60 178.100 178.481 -0.381 6659 15 . 1 1 60 60 E CA C 60 58.100 59.602 -1.502 6660 15 . 1 1 60 60 E CB C 60 28.800 29.336 -0.536 6661 15 . 1 1 60 60 E H H 60 7.950 8.555 -0.605 6662 15 . 1 1 61 61 A N N 61 122.400 122.339 0.061 6663 15 . 1 1 61 61 A HA H 61 4.160 4.365 -0.205 6664 15 . 1 1 61 61 A C C 61 179.100 180.224 -1.124 6665 15 . 1 1 61 61 A CA C 61 56.000 54.953 1.047 6666 15 . 1 1 61 61 A CB C 61 17.300 18.190 -0.890 6667 15 . 1 1 61 61 A H H 61 8.300 7.863 0.437 6668 15 . 1 1 62 62 E N N 62 115.600 117.889 -2.289 6669 15 . 1 1 62 62 E HA H 62 4.040 4.059 -0.019 6670 15 . 1 1 62 62 E C C 62 179.200 178.958 0.242 6671 15 . 1 1 62 62 E CA C 62 59.200 59.654 -0.454 6672 15 . 1 1 62 62 E CB C 62 29.300 29.552 -0.252 6673 15 . 1 1 62 62 E H H 62 8.100 8.192 -0.092 6674 15 . 1 1 63 63 R N N 63 122.800 120.733 2.067 6675 15 . 1 1 63 63 R HA H 63 4.040 4.071 -0.031 6676 15 . 1 1 63 63 R C C 63 179.100 178.853 0.247 6677 15 . 1 1 63 63 R CA C 63 59.600 58.897 0.703 6678 15 . 1 1 63 63 R CB C 63 29.800 29.838 -0.038 6679 15 . 1 1 63 63 R H H 63 8.250 7.767 0.483 6680 15 . 1 1 64 64 L N N 64 120.800 120.068 0.732 6681 15 . 1 1 64 64 L HA H 64 3.870 4.037 -0.167 6682 15 . 1 1 64 64 L C C 64 178.200 179.341 -1.141 6683 15 . 1 1 64 64 L CA C 64 57.500 58.021 -0.521 6684 15 . 1 1 64 64 L CB C 64 42.300 41.636 0.664 6685 15 . 1 1 64 64 L H H 64 8.460 8.218 0.242 6686 15 . 1 1 65 65 A N N 65 120.200 121.601 -1.401 6687 15 . 1 1 65 65 A HA H 65 4.050 4.248 -0.198 6688 15 . 1 1 65 65 A C C 65 179.500 179.561 -0.061 6689 15 . 1 1 65 65 A CA C 65 55.200 55.750 -0.550 6690 15 . 1 1 65 65 A CB C 65 17.900 18.787 -0.887 6691 15 . 1 1 65 65 A H H 65 8.190 8.574 -0.384 6692 15 . 1 1 66 66 K N N 66 116.500 117.633 -1.133 6693 15 . 1 1 66 66 K HA H 66 4.190 4.138 0.052 6694 15 . 1 1 66 66 K C C 66 178.800 179.438 -0.638 6695 15 . 1 1 66 66 K CA C 66 58.900 59.247 -0.347 6696 15 . 1 1 66 66 K CB C 66 32.300 32.110 0.190 6697 15 . 1 1 66 66 K H H 66 7.700 7.962 -0.262 6698 15 . 1 1 67 67 E N N 67 120.200 120.761 -0.561 6699 15 . 1 1 67 67 E HA H 67 3.840 3.951 -0.111 6700 15 . 1 1 67 67 E C C 67 178.000 177.787 0.213 6701 15 . 1 1 67 67 E CA C 67 59.100 59.211 -0.111 6702 15 . 1 1 67 67 E CB C 67 29.300 29.302 -0.002 6703 15 . 1 1 67 67 E H H 67 8.270 8.386 -0.116 6704 15 . 1 1 68 68 F N N 68 113.400 116.122 -2.722 6705 15 . 1 1 68 68 F HA H 68 4.760 4.542 0.218 6706 15 . 1 1 68 68 F C C 68 174.400 174.941 -0.541 6707 15 . 1 1 68 68 F CA C 68 56.300 57.711 -1.411 6708 15 . 1 1 68 68 F CB C 68 39.400 39.636 -0.236 6709 15 . 1 1 68 68 F H H 68 7.800 7.411 0.389 6710 15 . 1 1 69 69 N N N 69 118.200 118.466 -0.266 6711 15 . 1 1 69 69 N HA H 69 4.510 4.454 0.056 6712 15 . 1 1 69 69 N CA C 69 54.200 53.963 0.237 6713 15 . 1 1 69 69 N CB C 69 37.000 37.035 -0.035 6714 15 . 1 1 69 69 N H H 69 7.950 7.916 0.034 6715 15 . 1 1 70 70 I N N 70 113.900 114.009 -0.109 6716 15 . 1 1 70 70 I HA H 70 4.950 4.935 0.015 6717 15 . 1 1 70 70 I CA C 70 59.800 58.825 0.975 6718 15 . 1 1 70 70 I CB C 70 40.000 41.793 -1.793 6719 15 . 1 1 70 70 I H H 70 8.480 7.974 0.506 6720 15 . 1 1 71 71 T N N 71 113.600 117.712 -4.112 6721 15 . 1 1 71 71 T HA H 71 4.820 5.019 -0.199 6722 15 . 1 1 71 71 T C C 71 173.500 173.854 -0.354 6723 15 . 1 1 71 71 T CA C 71 61.500 62.061 -0.561 6724 15 . 1 1 71 71 T CB C 71 71.200 70.790 0.410 6725 15 . 1 1 71 71 T H H 71 8.520 8.639 -0.119 6726 15 . 1 1 72 72 V N N 72 122.600 124.680 -2.080 6727 15 . 1 1 72 72 V HA H 72 5.330 5.141 0.189 6728 15 . 1 1 72 72 V C C 72 173.200 173.932 -0.732 6729 15 . 1 1 72 72 V CA C 72 59.200 60.438 -1.238 6730 15 . 1 1 72 72 V CB C 72 35.800 35.098 0.702 6731 15 . 1 1 72 72 V H H 72 8.720 8.690 0.030 6732 15 . 1 1 73 73 T N N 73 119.300 120.961 -1.661 6733 15 . 1 1 73 73 T HA H 73 4.410 5.200 -0.790 6734 15 . 1 1 73 73 T CA C 73 60.100 60.135 -0.035 6735 15 . 1 1 73 73 T CB C 73 71.800 71.278 0.522 6736 15 . 1 1 73 73 T H H 73 8.430 8.880 -0.450 6737 15 . 1 1 74 74 Y N N 74 118.100 119.167 -1.067 6738 15 . 1 1 74 74 Y HA H 74 5.530 6.228 -0.698 6739 15 . 1 1 74 74 Y CA C 74 55.900 55.040 0.860 6740 15 . 1 1 74 74 Y CB C 74 41.600 41.845 -0.245 6741 15 . 1 1 74 74 Y H H 74 8.120 8.427 -0.307 6742 15 . 1 1 75 75 T N N 75 115.000 117.481 -2.481 6743 15 . 1 1 75 75 T HA H 75 4.590 4.874 -0.284 6744 15 . 1 1 75 75 T CA C 75 60.700 61.875 -1.175 6745 15 . 1 1 75 75 T CB C 75 71.700 69.988 1.712 6746 15 . 1 1 75 75 T H H 75 8.810 9.193 -0.383 6747 15 . 1 1 76 76 I N N 76 124.400 129.040 -4.640 6748 15 . 1 1 76 76 I HA H 76 4.800 4.656 0.144 6749 15 . 1 1 76 76 I C C 76 175.300 175.124 0.176 6750 15 . 1 1 76 76 I CA C 76 59.900 60.199 -0.299 6751 15 . 1 1 76 76 I CB C 76 39.500 38.785 0.715 6752 15 . 1 1 76 76 I H H 76 8.650 9.355 -0.705 6753 15 . 1 1 77 77 R N N 77 125.900 128.099 -2.199 6754 15 . 1 1 77 77 R HA H 77 4.570 4.724 -0.154 6755 15 . 1 1 77 77 R CA C 77 55.100 55.129 -0.029 6756 15 . 1 1 77 77 R CB C 77 32.500 31.072 1.428 6757 15 . 1 1 77 77 R H H 77 8.680 9.040 -0.360 6758 15 . 1 1 78 78 L N N 78 124.400 122.367 2.033 6759 15 . 1 1 78 78 L HA H 78 4.320 4.804 -0.484 6760 15 . 1 1 78 78 L C C 78 177.000 176.111 0.889 6761 15 . 1 1 78 78 L CA C 78 55.200 53.236 1.964 6762 15 . 1 1 78 78 L CB C 78 42.200 43.274 -1.074 6763 15 . 1 1 78 78 L H H 78 8.500 8.505 -0.005 6764 15 . 1 1 79 79 E N N 79 121.300 123.260 -1.960 6765 15 . 1 1 79 79 E HA H 79 4.150 4.228 -0.078 6766 15 . 1 1 79 79 E C C 79 173.700 176.250 -2.550 6767 15 . 1 1 79 79 E CA C 79 55.400 56.570 -1.170 6768 15 . 1 1 79 79 E CB C 79 30.100 30.007 0.093 6769 15 . 1 1 79 79 E H H 79 8.310 8.430 -0.120 6770 15 . 1 1 80 80 H N N 80 125.300 125.729 -0.429 6771 15 . 1 1 80 80 H HA H 80 4.580 4.695 -0.115 6772 15 . 1 1 80 80 H CA C 80 57.100 56.705 0.395 6773 15 . 1 1 80 80 H CB C 80 30.300 29.994 0.306 6774 15 . 1 1 80 80 H H H 80 8.090 8.509 -0.419 6775 16 . 1 1 2 2 E N N 2 121.100 125.367 -4.267 6776 16 . 1 1 2 2 E HA H 2 5.260 5.263 -0.003 6777 16 . 1 1 2 2 E C C 2 174.300 175.007 -0.707 6778 16 . 1 1 2 2 E CA C 2 54.300 54.741 -0.441 6779 16 . 1 1 2 2 E CB C 2 32.400 33.551 -1.151 6780 16 . 1 1 2 2 E H H 2 8.720 8.577 0.143 6781 16 . 1 1 3 3 M N N 3 122.600 123.791 -1.191 6782 16 . 1 1 3 3 M HA H 3 5.120 4.936 0.184 6783 16 . 1 1 3 3 M C C 3 172.600 174.084 -1.484 6784 16 . 1 1 3 3 M CA C 3 54.600 54.217 0.383 6785 16 . 1 1 3 3 M CB C 3 37.000 34.504 2.496 6786 16 . 1 1 3 3 M H H 3 8.990 9.054 -0.064 6787 16 . 1 1 4 4 D N N 4 126.300 126.408 -0.108 6788 16 . 1 1 4 4 D HA H 4 5.650 5.139 0.511 6789 16 . 1 1 4 4 D C C 4 175.000 174.995 0.005 6790 16 . 1 1 4 4 D CA C 4 52.600 53.680 -1.080 6791 16 . 1 1 4 4 D CB C 4 41.800 41.645 0.155 6792 16 . 1 1 4 4 D H H 4 8.810 9.401 -0.591 6793 16 . 1 1 5 5 I N N 5 124.600 126.270 -1.670 6794 16 . 1 1 5 5 I HA H 5 4.470 4.508 -0.038 6795 16 . 1 1 5 5 I C C 5 173.600 174.235 -0.635 6796 16 . 1 1 5 5 I CA C 5 60.500 60.510 -0.010 6797 16 . 1 1 5 5 I CB C 5 41.100 37.980 3.120 6798 16 . 1 1 5 5 I H H 5 9.520 9.260 0.260 6799 16 . 1 1 6 6 R N N 6 127.500 129.292 -1.792 6800 16 . 1 1 6 6 R HA H 6 5.410 5.503 -0.093 6801 16 . 1 1 6 6 R C C 6 175.300 174.573 0.727 6802 16 . 1 1 6 6 R CA C 6 54.400 54.270 0.130 6803 16 . 1 1 6 6 R CB C 6 32.500 33.021 -0.521 6804 16 . 1 1 6 6 R H H 6 8.970 9.073 -0.103 6805 16 . 1 1 7 7 F N N 7 125.400 126.604 -1.204 6806 16 . 1 1 7 7 F HA H 7 5.720 4.980 0.740 6807 16 . 1 1 7 7 F C C 7 174.800 174.933 -0.133 6808 16 . 1 1 7 7 F CA C 7 56.000 57.086 -1.086 6809 16 . 1 1 7 7 F CB C 7 42.300 41.346 0.954 6810 16 . 1 1 7 7 F H H 7 9.530 9.047 0.483 6811 16 . 1 1 8 8 R N N 8 121.100 122.395 -1.295 6812 16 . 1 1 8 8 R HA H 8 5.700 5.236 0.464 6813 16 . 1 1 8 8 R C C 8 175.400 175.183 0.217 6814 16 . 1 1 8 8 R CA C 8 54.500 55.013 -0.513 6815 16 . 1 1 8 8 R CB C 8 33.800 33.737 0.063 6816 16 . 1 1 8 8 R H H 8 8.770 9.328 -0.558 6817 16 . 1 1 9 9 G N N 9 111.500 112.915 -1.415 6818 16 . 1 1 9 9 G C C 9 171.200 171.021 0.179 6819 16 . 1 1 9 9 G CA C 9 45.200 45.877 -0.677 6820 16 . 1 1 9 9 G H H 9 8.630 8.446 0.184 6821 16 . 1 1 10 10 D N N 10 117.300 120.553 -3.253 6822 16 . 1 1 10 10 D HA H 10 4.710 5.297 -0.587 6823 16 . 1 1 10 10 D C C 10 175.300 174.168 1.132 6824 16 . 1 1 10 10 D CA C 10 53.400 52.869 0.531 6825 16 . 1 1 10 10 D CB C 10 41.400 42.170 -0.770 6826 16 . 1 1 10 10 D H H 10 8.230 8.594 -0.364 6827 16 . 1 1 11 11 D N N 11 119.000 124.897 -5.897 6828 16 . 1 1 11 11 D HA H 11 4.690 5.026 -0.336 6829 16 . 1 1 11 11 D C C 11 175.500 175.876 -0.376 6830 16 . 1 1 11 11 D CA C 11 52.600 54.025 -1.425 6831 16 . 1 1 11 11 D CB C 11 41.500 44.693 -3.193 6832 16 . 1 1 11 11 D H H 11 7.400 8.484 -1.084 6833 16 . 1 1 12 12 L N N 12 125.800 127.277 -1.477 6834 16 . 1 1 12 12 L HA H 12 3.850 4.186 -0.336 6835 16 . 1 1 12 12 L C C 12 179.100 178.572 0.528 6836 16 . 1 1 12 12 L CA C 12 57.800 58.114 -0.314 6837 16 . 1 1 12 12 L CB C 12 41.700 41.427 0.273 6838 16 . 1 1 12 12 L H H 12 8.520 8.640 -0.120 6839 16 . 1 1 13 13 E N N 13 119.800 118.534 1.266 6840 16 . 1 1 13 13 E HA H 13 3.980 4.067 -0.087 6841 16 . 1 1 13 13 E C C 13 178.600 179.216 -0.616 6842 16 . 1 1 13 13 E CA C 13 59.300 59.429 -0.129 6843 16 . 1 1 13 13 E CB C 13 29.100 28.216 0.884 6844 16 . 1 1 13 13 E H H 13 8.140 8.008 0.132 6845 16 . 1 1 14 14 A N N 14 122.200 122.591 -0.391 6846 16 . 1 1 14 14 A HA H 14 3.380 2.166 1.214 6847 16 . 1 1 14 14 A C C 14 179.300 179.527 -0.227 6848 16 . 1 1 14 14 A CA C 14 54.400 54.054 0.346 6849 16 . 1 1 14 14 A CB C 14 18.700 17.949 0.751 6850 16 . 1 1 14 14 A H H 14 7.460 7.724 -0.264 6851 16 . 1 1 15 15 F N N 15 115.400 115.615 -0.215 6852 16 . 1 1 15 15 F HA H 15 3.850 4.066 -0.216 6853 16 . 1 1 15 15 F C C 15 177.000 178.251 -1.251 6854 16 . 1 1 15 15 F CA C 15 57.700 61.159 -3.459 6855 16 . 1 1 15 15 F CB C 15 37.500 38.691 -1.191 6856 16 . 1 1 15 15 F H H 15 7.380 7.974 -0.594 6857 16 . 1 1 16 16 E N N 16 118.800 117.609 1.191 6858 16 . 1 1 16 16 E HA H 16 3.660 3.784 -0.124 6859 16 . 1 1 16 16 E C C 16 178.700 178.783 -0.083 6860 16 . 1 1 16 16 E CA C 16 59.800 59.865 -0.065 6861 16 . 1 1 16 16 E CB C 16 29.100 29.144 -0.044 6862 16 . 1 1 16 16 E H H 16 7.990 8.362 -0.372 6863 16 . 1 1 17 17 K N N 17 118.200 119.347 -1.147 6864 16 . 1 1 17 17 K HA H 17 3.780 4.035 -0.255 6865 16 . 1 1 17 17 K C C 17 179.000 179.198 -0.198 6866 16 . 1 1 17 17 K CA C 17 59.600 59.366 0.234 6867 16 . 1 1 17 17 K CB C 17 32.400 32.320 0.080 6868 16 . 1 1 17 17 K H H 17 7.550 8.059 -0.509 6869 16 . 1 1 18 18 A N N 18 122.400 121.979 0.421 6870 16 . 1 1 18 18 A HA H 18 3.890 3.971 -0.081 6871 16 . 1 1 18 18 A C C 18 178.900 179.772 -0.872 6872 16 . 1 1 18 18 A CA C 18 54.800 54.684 0.116 6873 16 . 1 1 18 18 A CB C 18 17.100 17.413 -0.313 6874 16 . 1 1 18 18 A H H 18 8.060 7.840 0.220 6875 16 . 1 1 19 19 L N N 19 118.700 120.108 -1.408 6876 16 . 1 1 19 19 L HA H 19 3.690 4.041 -0.351 6877 16 . 1 1 19 19 L C C 19 177.700 178.008 -0.308 6878 16 . 1 1 19 19 L CA C 19 57.900 57.377 0.523 6879 16 . 1 1 19 19 L CB C 19 41.700 41.712 -0.012 6880 16 . 1 1 19 19 L H H 19 8.280 7.758 0.522 6881 16 . 1 1 20 20 K N N 20 116.600 119.358 -2.758 6882 16 . 1 1 20 20 K HA H 20 3.780 3.824 -0.044 6883 16 . 1 1 20 20 K C C 20 179.700 178.861 0.839 6884 16 . 1 1 20 20 K CA C 20 60.000 59.947 0.053 6885 16 . 1 1 20 20 K CB C 20 32.400 32.265 0.135 6886 16 . 1 1 20 20 K H H 20 7.760 8.362 -0.602 6887 16 . 1 1 21 21 E N N 21 118.700 119.131 -0.431 6888 16 . 1 1 21 21 E HA H 21 4.300 4.063 0.237 6889 16 . 1 1 21 21 E C C 21 178.500 179.931 -1.431 6890 16 . 1 1 21 21 E CA C 21 58.400 59.402 -1.002 6891 16 . 1 1 21 21 E CB C 21 29.100 29.377 -0.277 6892 16 . 1 1 21 21 E H H 21 7.750 8.141 -0.391 6893 16 . 1 1 22 22 M N N 22 119.100 119.239 -0.139 6894 16 . 1 1 22 22 M HA H 22 4.390 4.209 0.181 6895 16 . 1 1 22 22 M C C 22 178.800 178.669 0.131 6896 16 . 1 1 22 22 M CA C 22 57.300 58.662 -1.362 6897 16 . 1 1 22 22 M CB C 22 31.200 32.982 -1.782 6898 16 . 1 1 22 22 M H H 22 8.300 7.799 0.501 6899 16 . 1 1 23 23 I N N 23 120.200 119.447 0.753 6900 16 . 1 1 23 23 I HA H 23 3.550 3.677 -0.127 6901 16 . 1 1 23 23 I C C 23 177.600 177.956 -0.356 6902 16 . 1 1 23 23 I CA C 23 66.100 65.081 1.019 6903 16 . 1 1 23 23 I CB C 23 37.700 37.350 0.350 6904 16 . 1 1 23 23 I H H 23 8.460 8.249 0.211 6905 16 . 1 1 24 24 R N N 24 120.200 121.158 -0.958 6906 16 . 1 1 24 24 R HA H 24 3.890 3.904 -0.014 6907 16 . 1 1 24 24 R C C 24 179.400 178.936 0.464 6908 16 . 1 1 24 24 R CA C 24 59.900 60.057 -0.157 6909 16 . 1 1 24 24 R CB C 24 30.200 30.049 0.151 6910 16 . 1 1 24 24 R H H 24 7.720 8.271 -0.551 6911 16 . 1 1 25 25 Q N N 25 117.100 118.372 -1.272 6912 16 . 1 1 25 25 Q HA H 25 3.930 4.098 -0.168 6913 16 . 1 1 25 25 Q C C 25 177.600 178.416 -0.816 6914 16 . 1 1 25 25 Q CA C 25 58.000 58.721 -0.721 6915 16 . 1 1 25 25 Q CB C 25 27.800 28.344 -0.544 6916 16 . 1 1 25 25 Q H H 25 8.190 7.757 0.433 6917 16 . 1 1 26 26 A N N 26 120.300 122.838 -2.538 6918 16 . 1 1 26 26 A HA H 26 3.690 4.289 -0.599 6919 16 . 1 1 26 26 A C C 26 179.400 179.987 -0.587 6920 16 . 1 1 26 26 A CA C 26 54.200 55.127 -0.927 6921 16 . 1 1 26 26 A CB C 26 18.300 18.371 -0.071 6922 16 . 1 1 26 26 A H H 26 8.240 8.549 -0.309 6923 16 . 1 1 27 27 R N N 27 117.500 117.737 -0.237 6924 16 . 1 1 27 27 R HA H 27 4.070 4.144 -0.074 6925 16 . 1 1 27 27 R C C 27 178.900 178.351 0.549 6926 16 . 1 1 27 27 R CA C 27 58.500 59.481 -0.981 6927 16 . 1 1 27 27 R CB C 27 29.700 30.041 -0.341 6928 16 . 1 1 27 27 R H H 27 8.080 8.442 -0.362 6929 16 . 1 1 28 28 K N N 28 119.100 117.116 1.984 6930 16 . 1 1 28 28 K HA H 28 4.000 4.138 -0.138 6931 16 . 1 1 28 28 K C C 28 176.900 176.180 0.720 6932 16 . 1 1 28 28 K CA C 28 58.600 57.607 0.993 6933 16 . 1 1 28 28 K CB C 28 32.100 32.630 -0.530 6934 16 . 1 1 28 28 K H H 28 7.520 7.610 -0.090 6935 16 . 1 1 29 29 F N N 29 114.500 118.154 -3.654 6936 16 . 1 1 29 29 F HA H 29 4.930 4.885 0.045 6937 16 . 1 1 29 29 F C C 29 173.600 175.966 -2.366 6938 16 . 1 1 29 29 F CA C 29 55.800 57.431 -1.631 6939 16 . 1 1 29 29 F CB C 29 39.000 41.946 -2.946 6940 16 . 1 1 29 29 F H H 29 7.010 7.846 -0.836 6941 16 . 1 1 30 30 A N N 30 121.600 122.048 -0.448 6942 16 . 1 1 30 30 A HA H 30 4.130 4.472 -0.342 6943 16 . 1 1 30 30 A C C 30 176.700 177.811 -1.111 6944 16 . 1 1 30 30 A CA C 30 52.900 52.622 0.278 6945 16 . 1 1 30 30 A CB C 30 17.000 19.881 -2.881 6946 16 . 1 1 30 30 A H H 30 7.830 8.595 -0.765 6947 16 . 1 1 31 31 G N N 31 105.400 106.880 -1.480 6948 16 . 1 1 31 31 G C C 31 173.100 172.909 0.191 6949 16 . 1 1 31 31 G CA C 31 45.100 45.366 -0.266 6950 16 . 1 1 31 31 G H H 31 7.950 7.966 -0.016 6951 16 . 1 1 32 32 T N N 32 115.700 117.684 -1.984 6952 16 . 1 1 32 32 T HA H 32 4.580 4.953 -0.373 6953 16 . 1 1 32 32 T C C 32 173.100 173.400 -0.300 6954 16 . 1 1 32 32 T CA C 32 61.900 62.115 -0.215 6955 16 . 1 1 32 32 T CB C 32 70.500 70.536 -0.036 6956 16 . 1 1 32 32 T H H 32 8.220 8.638 -0.418 6957 16 . 1 1 33 33 V N N 33 125.300 124.320 0.980 6958 16 . 1 1 33 33 V HA H 33 5.150 5.060 0.090 6959 16 . 1 1 33 33 V C C 33 175.300 174.267 1.033 6960 16 . 1 1 33 33 V CA C 33 60.800 60.705 0.095 6961 16 . 1 1 33 33 V CB C 33 34.300 34.698 -0.398 6962 16 . 1 1 33 33 V H H 33 8.610 8.670 -0.060 6963 16 . 1 1 34 34 T N N 34 120.200 122.300 -2.100 6964 16 . 1 1 34 34 T HA H 34 4.670 5.200 -0.530 6965 16 . 1 1 34 34 T CA C 34 60.200 59.359 0.841 6966 16 . 1 1 34 34 T CB C 34 71.600 71.754 -0.154 6967 16 . 1 1 34 34 T H H 34 8.890 8.822 0.068 6968 16 . 1 1 35 35 Y N N 35 118.100 122.910 -4.810 6969 16 . 1 1 35 35 Y HA H 35 5.720 5.978 -0.258 6970 16 . 1 1 35 35 Y C C 35 174.400 172.975 1.425 6971 16 . 1 1 35 35 Y CA C 35 56.200 55.533 0.667 6972 16 . 1 1 35 35 Y CB C 35 41.800 42.188 -0.388 6973 16 . 1 1 35 35 Y H H 35 8.360 8.537 -0.177 6974 16 . 1 1 36 36 T N N 36 115.200 115.356 -0.156 6975 16 . 1 1 36 36 T HA H 36 4.400 5.066 -0.666 6976 16 . 1 1 36 36 T CA C 36 60.200 60.065 0.135 6977 16 . 1 1 36 36 T CB C 36 71.800 71.480 0.320 6978 16 . 1 1 36 36 T H H 36 9.020 9.022 -0.002 6979 16 . 1 1 37 37 L N N 37 129.300 129.318 -0.018 6980 16 . 1 1 37 37 L HA H 37 5.020 5.028 -0.008 6981 16 . 1 1 37 37 L C C 37 174.900 174.961 -0.061 6982 16 . 1 1 37 37 L CA C 37 54.400 53.371 1.029 6983 16 . 1 1 37 37 L CB C 37 43.800 42.753 1.047 6984 16 . 1 1 37 37 L H H 37 8.850 8.991 -0.141 6985 16 . 1 1 38 38 D N N 38 127.200 124.873 2.327 6986 16 . 1 1 38 38 D HA H 38 4.850 4.897 -0.047 6987 16 . 1 1 38 38 D CA C 38 53.000 52.469 0.531 6988 16 . 1 1 38 38 D CB C 38 42.300 41.677 0.623 6989 16 . 1 1 38 38 D H H 38 8.740 8.981 -0.241 6990 16 . 1 1 39 39 G N N 39 114.000 115.369 -1.369 6991 16 . 1 1 39 39 G C C 39 174.000 174.646 -0.646 6992 16 . 1 1 39 39 G CA C 39 47.400 47.240 0.160 6993 16 . 1 1 39 39 G H H 39 8.700 8.868 -0.168 6994 16 . 1 1 40 40 N N N 40 124.400 124.581 -0.181 6995 16 . 1 1 40 40 N HA H 40 5.070 4.973 0.097 6996 16 . 1 1 40 40 N C C 40 173.100 173.736 -0.636 6997 16 . 1 1 40 40 N CA C 40 53.200 53.057 0.143 6998 16 . 1 1 40 40 N CB C 40 39.300 39.148 0.152 6999 16 . 1 1 40 40 N H H 40 8.740 8.701 0.039 7000 16 . 1 1 41 41 D N N 41 118.500 120.569 -2.069 7001 16 . 1 1 41 41 D HA H 41 5.410 5.450 -0.040 7002 16 . 1 1 41 41 D C C 41 173.600 174.044 -0.444 7003 16 . 1 1 41 41 D CA C 41 53.700 53.075 0.625 7004 16 . 1 1 41 41 D CB C 41 43.800 44.765 -0.965 7005 16 . 1 1 41 41 D H H 41 7.980 7.497 0.483 7006 16 . 1 1 42 42 L N N 42 125.100 125.639 -0.539 7007 16 . 1 1 42 42 L HA H 42 4.960 5.155 -0.195 7008 16 . 1 1 42 42 L C C 42 173.600 174.020 -0.420 7009 16 . 1 1 42 42 L CA C 42 53.400 54.294 -0.894 7010 16 . 1 1 42 42 L CB C 42 43.700 46.039 -2.339 7011 16 . 1 1 42 42 L H H 42 8.520 8.992 -0.472 7012 16 . 1 1 43 43 E N N 43 127.800 128.561 -0.761 7013 16 . 1 1 43 43 E HA H 43 5.280 5.251 0.029 7014 16 . 1 1 43 43 E C C 43 174.900 175.174 -0.274 7015 16 . 1 1 43 43 E CA C 43 54.500 55.113 -0.613 7016 16 . 1 1 43 43 E CB C 43 32.000 32.690 -0.690 7017 16 . 1 1 43 43 E H H 43 8.990 9.092 -0.102 7018 16 . 1 1 44 44 I N N 44 126.300 126.315 -0.015 7019 16 . 1 1 44 44 I HA H 44 4.760 4.911 -0.151 7020 16 . 1 1 44 44 I C C 44 173.800 174.478 -0.678 7021 16 . 1 1 44 44 I CA C 44 60.000 60.598 -0.598 7022 16 . 1 1 44 44 I CB C 44 41.200 40.187 1.013 7023 16 . 1 1 44 44 I H H 44 9.590 8.928 0.662 7024 16 . 1 1 45 45 R N N 45 127.800 128.764 -0.964 7025 16 . 1 1 45 45 R HA H 45 5.250 4.865 0.385 7026 16 . 1 1 45 45 R C C 45 175.300 174.972 0.328 7027 16 . 1 1 45 45 R CA C 45 55.000 55.608 -0.608 7028 16 . 1 1 45 45 R CB C 45 31.700 31.374 0.326 7029 16 . 1 1 45 45 R H H 45 9.130 9.229 -0.099 7030 16 . 1 1 46 46 I N N 46 125.800 128.787 -2.987 7031 16 . 1 1 46 46 I HA H 46 5.150 5.020 0.130 7032 16 . 1 1 46 46 I C C 46 175.600 175.144 0.456 7033 16 . 1 1 46 46 I CA C 46 60.100 60.133 -0.033 7034 16 . 1 1 46 46 I CB C 46 39.900 39.743 0.157 7035 16 . 1 1 46 46 I H H 46 9.180 9.059 0.121 7036 16 . 1 1 47 47 T N N 47 118.800 120.870 -2.070 7037 16 . 1 1 47 47 T HA H 47 5.010 4.796 0.214 7038 16 . 1 1 47 47 T C C 47 174.300 174.902 -0.602 7039 16 . 1 1 47 47 T CA C 47 60.100 60.888 -0.788 7040 16 . 1 1 47 47 T CB C 47 70.900 71.626 -0.726 7041 16 . 1 1 47 47 T H H 47 9.020 8.950 0.070 7042 16 . 1 1 48 48 G N N 48 109.000 114.799 -5.799 7043 16 . 1 1 48 48 G C C 48 174.700 174.581 0.119 7044 16 . 1 1 48 48 G CA C 48 46.200 45.334 0.866 7045 16 . 1 1 48 48 G H H 48 8.350 8.122 0.228 7046 16 . 1 1 49 49 V N N 49 114.200 119.350 -5.150 7047 16 . 1 1 49 49 V HA H 49 4.260 3.972 0.288 7048 16 . 1 1 49 49 V CA C 49 58.200 60.687 -2.487 7049 16 . 1 1 49 49 V CB C 49 32.500 31.203 1.297 7050 16 . 1 1 49 49 V H H 49 7.760 7.682 0.078 7051 16 . 1 1 50 50 P HA H 50 4.580 4.483 0.097 7052 16 . 1 1 50 50 P C C 50 177.200 177.842 -0.642 7053 16 . 1 1 50 50 P CA C 50 61.800 62.569 -0.769 7054 16 . 1 1 50 50 P CB C 50 32.500 32.730 -0.230 7055 16 . 1 1 51 51 E N N 51 123.400 122.119 1.281 7056 16 . 1 1 51 51 E HA H 51 4.000 3.980 0.020 7057 16 . 1 1 51 51 E C C 51 178.500 178.635 -0.135 7058 16 . 1 1 51 51 E CA C 51 59.500 59.260 0.240 7059 16 . 1 1 51 51 E CB C 51 29.300 28.925 0.375 7060 16 . 1 1 51 51 E H H 51 8.890 8.615 0.275 7061 16 . 1 1 52 52 Q N N 52 115.200 118.669 -3.469 7062 16 . 1 1 52 52 Q HA H 52 4.100 4.073 0.027 7063 16 . 1 1 52 52 Q C C 52 177.300 177.819 -0.519 7064 16 . 1 1 52 52 Q CA C 52 58.600 58.796 -0.196 7065 16 . 1 1 52 52 Q CB C 52 27.700 27.749 -0.049 7066 16 . 1 1 52 52 Q H H 52 8.910 8.267 0.643 7067 16 . 1 1 53 53 V N N 53 114.900 120.705 -5.805 7068 16 . 1 1 53 53 V HA H 53 4.120 3.675 0.445 7069 16 . 1 1 53 53 V C C 53 176.100 177.405 -1.305 7070 16 . 1 1 53 53 V CA C 53 62.100 66.374 -4.274 7071 16 . 1 1 53 53 V CB C 53 31.900 31.192 0.708 7072 16 . 1 1 53 53 V H H 53 7.080 7.386 -0.306 7073 16 . 1 1 54 54 R N N 54 121.500 120.189 1.311 7074 16 . 1 1 54 54 R HA H 54 3.620 3.875 -0.255 7075 16 . 1 1 54 54 R C C 54 177.100 178.396 -1.296 7076 16 . 1 1 54 54 R CA C 54 60.400 59.737 0.663 7077 16 . 1 1 54 54 R CB C 54 29.700 29.884 -0.184 7078 16 . 1 1 54 54 R H H 54 7.510 8.198 -0.688 7079 16 . 1 1 55 55 K N N 55 116.800 117.847 -1.047 7080 16 . 1 1 55 55 K HA H 55 3.890 4.004 -0.114 7081 16 . 1 1 55 55 K C C 55 176.000 178.702 -2.702 7082 16 . 1 1 55 55 K CA C 55 59.600 59.169 0.431 7083 16 . 1 1 55 55 K CB C 55 31.800 31.851 -0.051 7084 16 . 1 1 55 55 K H H 55 8.170 8.128 0.042 7085 16 . 1 1 56 56 E N N 56 120.200 119.636 0.564 7086 16 . 1 1 56 56 E HA H 56 4.050 4.089 -0.039 7087 16 . 1 1 56 56 E CA C 56 59.100 58.839 0.261 7088 16 . 1 1 56 56 E CB C 56 29.200 30.157 -0.957 7089 16 . 1 1 56 56 E H H 56 7.600 7.760 -0.160 7090 16 . 1 1 57 57 L N N 57 120.200 120.290 -0.090 7091 16 . 1 1 57 57 L HA H 57 3.970 4.015 -0.045 7092 16 . 1 1 57 57 L C C 57 178.300 178.937 -0.637 7093 16 . 1 1 57 57 L CA C 57 57.700 57.837 -0.137 7094 16 . 1 1 57 57 L CB C 57 42.000 40.884 1.116 7095 16 . 1 1 57 57 L H H 57 7.980 8.355 -0.375 7096 16 . 1 1 58 58 A N N 58 120.600 121.981 -1.381 7097 16 . 1 1 58 58 A HA H 58 3.400 3.765 -0.365 7098 16 . 1 1 58 58 A C C 58 178.600 178.749 -0.149 7099 16 . 1 1 58 58 A CA C 58 55.200 55.388 -0.188 7100 16 . 1 1 58 58 A CB C 58 17.600 19.061 -1.461 7101 16 . 1 1 58 58 A H H 58 7.820 8.289 -0.469 7102 16 . 1 1 59 59 K N N 59 116.600 118.654 -2.054 7103 16 . 1 1 59 59 K HA H 59 3.990 3.885 0.105 7104 16 . 1 1 59 59 K C C 59 179.900 178.202 1.698 7105 16 . 1 1 59 59 K CA C 59 59.400 59.839 -0.439 7106 16 . 1 1 59 59 K CB C 59 32.000 32.627 -0.627 7107 16 . 1 1 59 59 K H H 59 7.630 7.586 0.044 7108 16 . 1 1 60 60 E N N 60 120.700 118.724 1.976 7109 16 . 1 1 60 60 E HA H 60 4.390 4.082 0.308 7110 16 . 1 1 60 60 E C C 60 178.100 178.306 -0.206 7111 16 . 1 1 60 60 E CA C 60 58.100 59.443 -1.343 7112 16 . 1 1 60 60 E CB C 60 28.800 29.214 -0.414 7113 16 . 1 1 60 60 E H H 60 7.950 7.930 0.020 7114 16 . 1 1 61 61 A N N 61 122.400 122.119 0.281 7115 16 . 1 1 61 61 A HA H 61 4.160 4.297 -0.137 7116 16 . 1 1 61 61 A C C 61 179.100 180.207 -1.107 7117 16 . 1 1 61 61 A CA C 61 56.000 54.956 1.044 7118 16 . 1 1 61 61 A CB C 61 17.300 18.382 -1.082 7119 16 . 1 1 61 61 A H H 61 8.300 8.516 -0.216 7120 16 . 1 1 62 62 E N N 62 115.600 117.939 -2.339 7121 16 . 1 1 62 62 E HA H 62 4.040 4.109 -0.069 7122 16 . 1 1 62 62 E C C 62 179.200 179.118 0.082 7123 16 . 1 1 62 62 E CA C 62 59.200 59.471 -0.271 7124 16 . 1 1 62 62 E CB C 62 29.300 29.210 0.090 7125 16 . 1 1 62 62 E H H 62 8.100 8.053 0.047 7126 16 . 1 1 63 63 R N N 63 122.800 120.714 2.086 7127 16 . 1 1 63 63 R HA H 63 4.040 4.085 -0.045 7128 16 . 1 1 63 63 R C C 63 179.100 178.966 0.134 7129 16 . 1 1 63 63 R CA C 63 59.600 58.882 0.718 7130 16 . 1 1 63 63 R CB C 63 29.800 29.824 -0.024 7131 16 . 1 1 63 63 R H H 63 8.250 7.672 0.578 7132 16 . 1 1 64 64 L N N 64 120.800 120.139 0.661 7133 16 . 1 1 64 64 L HA H 64 3.870 3.991 -0.121 7134 16 . 1 1 64 64 L C C 64 178.200 179.120 -0.920 7135 16 . 1 1 64 64 L CA C 64 57.500 58.006 -0.506 7136 16 . 1 1 64 64 L CB C 64 42.300 41.684 0.616 7137 16 . 1 1 64 64 L H H 64 8.460 8.505 -0.045 7138 16 . 1 1 65 65 A N N 65 120.200 121.617 -1.417 7139 16 . 1 1 65 65 A HA H 65 4.050 4.198 -0.148 7140 16 . 1 1 65 65 A C C 65 179.500 179.880 -0.380 7141 16 . 1 1 65 65 A CA C 65 55.200 55.903 -0.703 7142 16 . 1 1 65 65 A CB C 65 17.900 18.413 -0.513 7143 16 . 1 1 65 65 A H H 65 8.190 8.444 -0.254 7144 16 . 1 1 66 66 K N N 66 116.500 117.491 -0.991 7145 16 . 1 1 66 66 K HA H 66 4.190 4.043 0.147 7146 16 . 1 1 66 66 K C C 66 178.800 179.682 -0.882 7147 16 . 1 1 66 66 K CA C 66 58.900 59.543 -0.643 7148 16 . 1 1 66 66 K CB C 66 32.300 32.244 0.056 7149 16 . 1 1 66 66 K H H 66 7.700 7.826 -0.126 7150 16 . 1 1 67 67 E N N 67 120.200 120.743 -0.543 7151 16 . 1 1 67 67 E HA H 67 3.840 3.888 -0.048 7152 16 . 1 1 67 67 E C C 67 178.000 177.325 0.675 7153 16 . 1 1 67 67 E CA C 67 59.100 59.099 0.001 7154 16 . 1 1 67 67 E CB C 67 29.300 29.294 0.006 7155 16 . 1 1 67 67 E H H 67 8.270 8.088 0.182 7156 16 . 1 1 68 68 F N N 68 113.400 116.225 -2.825 7157 16 . 1 1 68 68 F HA H 68 4.760 4.618 0.142 7158 16 . 1 1 68 68 F C C 68 174.400 174.582 -0.182 7159 16 . 1 1 68 68 F CA C 68 56.300 57.243 -0.943 7160 16 . 1 1 68 68 F CB C 68 39.400 38.782 0.618 7161 16 . 1 1 68 68 F H H 68 7.800 7.188 0.612 7162 16 . 1 1 69 69 N N N 69 118.200 113.669 4.531 7163 16 . 1 1 69 69 N HA H 69 4.510 4.345 0.165 7164 16 . 1 1 69 69 N CA C 69 54.200 54.527 -0.327 7165 16 . 1 1 69 69 N CB C 69 37.000 37.094 -0.094 7166 16 . 1 1 69 69 N H H 69 7.950 7.952 -0.002 7167 16 . 1 1 70 70 I N N 70 113.900 115.347 -1.447 7168 16 . 1 1 70 70 I HA H 70 4.950 4.672 0.278 7169 16 . 1 1 70 70 I CA C 70 59.800 59.094 0.706 7170 16 . 1 1 70 70 I CB C 70 40.000 40.061 -0.061 7171 16 . 1 1 70 70 I H H 70 8.480 7.796 0.684 7172 16 . 1 1 71 71 T N N 71 113.600 117.803 -4.203 7173 16 . 1 1 71 71 T HA H 71 4.820 4.915 -0.095 7174 16 . 1 1 71 71 T C C 71 173.500 173.367 0.133 7175 16 . 1 1 71 71 T CA C 71 61.500 61.929 -0.429 7176 16 . 1 1 71 71 T CB C 71 71.200 70.470 0.730 7177 16 . 1 1 71 71 T H H 71 8.520 8.643 -0.123 7178 16 . 1 1 72 72 V N N 72 122.600 128.171 -5.571 7179 16 . 1 1 72 72 V HA H 72 5.330 4.886 0.444 7180 16 . 1 1 72 72 V C C 72 173.200 174.861 -1.661 7181 16 . 1 1 72 72 V CA C 72 59.200 59.516 -0.316 7182 16 . 1 1 72 72 V CB C 72 35.800 34.266 1.534 7183 16 . 1 1 72 72 V H H 72 8.720 9.077 -0.357 7184 16 . 1 1 73 73 T N N 73 119.300 120.677 -1.377 7185 16 . 1 1 73 73 T HA H 73 4.410 5.155 -0.745 7186 16 . 1 1 73 73 T CA C 73 60.100 60.149 -0.049 7187 16 . 1 1 73 73 T CB C 73 71.800 71.006 0.794 7188 16 . 1 1 73 73 T H H 73 8.430 9.151 -0.721 7189 16 . 1 1 74 74 Y N N 74 118.100 119.436 -1.336 7190 16 . 1 1 74 74 Y HA H 74 5.530 6.233 -0.703 7191 16 . 1 1 74 74 Y CA C 74 55.900 55.260 0.640 7192 16 . 1 1 74 74 Y CB C 74 41.600 41.773 -0.173 7193 16 . 1 1 74 74 Y H H 74 8.120 8.395 -0.275 7194 16 . 1 1 75 75 T N N 75 115.000 118.690 -3.690 7195 16 . 1 1 75 75 T HA H 75 4.590 4.899 -0.309 7196 16 . 1 1 75 75 T CA C 75 60.700 62.078 -1.378 7197 16 . 1 1 75 75 T CB C 75 71.700 69.704 1.996 7198 16 . 1 1 75 75 T H H 75 8.810 8.891 -0.081 7199 16 . 1 1 76 76 I N N 76 124.400 128.114 -3.714 7200 16 . 1 1 76 76 I HA H 76 4.800 5.152 -0.352 7201 16 . 1 1 76 76 I C C 76 175.300 175.230 0.070 7202 16 . 1 1 76 76 I CA C 76 59.900 59.704 0.196 7203 16 . 1 1 76 76 I CB C 76 39.500 40.855 -1.355 7204 16 . 1 1 76 76 I H H 76 8.650 9.236 -0.586 7205 16 . 1 1 77 77 R N N 77 125.900 124.811 1.089 7206 16 . 1 1 77 77 R HA H 77 4.570 5.113 -0.543 7207 16 . 1 1 77 77 R CA C 77 55.100 54.549 0.551 7208 16 . 1 1 77 77 R CB C 77 32.500 33.672 -1.172 7209 16 . 1 1 77 77 R H H 77 8.680 8.887 -0.207 7210 16 . 1 1 78 78 L N N 78 124.400 120.954 3.446 7211 16 . 1 1 78 78 L HA H 78 4.320 5.077 -0.757 7212 16 . 1 1 78 78 L C C 78 177.000 175.371 1.629 7213 16 . 1 1 78 78 L CA C 78 55.200 52.823 2.377 7214 16 . 1 1 78 78 L CB C 78 42.200 45.727 -3.527 7215 16 . 1 1 78 78 L H H 78 8.500 9.041 -0.541 7216 16 . 1 1 79 79 E N N 79 121.300 121.574 -0.274 7217 16 . 1 1 79 79 E HA H 79 4.150 4.169 -0.019 7218 16 . 1 1 79 79 E C C 79 173.700 175.573 -1.873 7219 16 . 1 1 79 79 E CA C 79 55.400 56.185 -0.785 7220 16 . 1 1 79 79 E CB C 79 30.100 29.529 0.571 7221 16 . 1 1 79 79 E H H 79 8.310 8.430 -0.120 7222 16 . 1 1 80 80 H N N 80 125.300 123.251 2.049 7223 16 . 1 1 80 80 H HA H 80 4.580 5.132 -0.552 7224 16 . 1 1 80 80 H CA C 80 57.100 54.258 2.842 7225 16 . 1 1 80 80 H CB C 80 30.300 31.231 -0.931 7226 16 . 1 1 80 80 H H H 80 8.090 7.831 0.259 7227 17 . 1 1 2 2 E N N 2 121.100 124.196 -3.096 7228 17 . 1 1 2 2 E HA H 2 5.260 5.364 -0.104 7229 17 . 1 1 2 2 E C C 2 174.300 174.295 0.005 7230 17 . 1 1 2 2 E CA C 2 54.300 54.737 -0.437 7231 17 . 1 1 2 2 E CB C 2 32.400 33.665 -1.265 7232 17 . 1 1 2 2 E H H 2 8.720 8.402 0.318 7233 17 . 1 1 3 3 M N N 3 122.600 126.074 -3.474 7234 17 . 1 1 3 3 M HA H 3 5.120 5.094 0.026 7235 17 . 1 1 3 3 M C C 3 172.600 173.689 -1.089 7236 17 . 1 1 3 3 M CA C 3 54.600 54.306 0.294 7237 17 . 1 1 3 3 M CB C 3 37.000 35.604 1.396 7238 17 . 1 1 3 3 M H H 3 8.990 8.980 0.010 7239 17 . 1 1 4 4 D N N 4 126.300 128.335 -2.035 7240 17 . 1 1 4 4 D HA H 4 5.650 4.924 0.726 7241 17 . 1 1 4 4 D C C 4 175.000 175.035 -0.035 7242 17 . 1 1 4 4 D CA C 4 52.600 53.072 -0.472 7243 17 . 1 1 4 4 D CB C 4 41.800 42.416 -0.616 7244 17 . 1 1 4 4 D H H 4 8.810 9.280 -0.470 7245 17 . 1 1 5 5 I N N 5 124.600 127.091 -2.491 7246 17 . 1 1 5 5 I HA H 5 4.470 4.845 -0.375 7247 17 . 1 1 5 5 I C C 5 173.600 174.918 -1.318 7248 17 . 1 1 5 5 I CA C 5 60.500 60.461 0.039 7249 17 . 1 1 5 5 I CB C 5 41.100 40.072 1.028 7250 17 . 1 1 5 5 I H H 5 9.520 9.122 0.398 7251 17 . 1 1 6 6 R N N 6 127.500 126.126 1.374 7252 17 . 1 1 6 6 R HA H 6 5.410 5.113 0.297 7253 17 . 1 1 6 6 R C C 6 175.300 175.020 0.280 7254 17 . 1 1 6 6 R CA C 6 54.400 54.778 -0.378 7255 17 . 1 1 6 6 R CB C 6 32.500 32.803 -0.303 7256 17 . 1 1 6 6 R H H 6 8.970 8.785 0.185 7257 17 . 1 1 7 7 F N N 7 125.400 120.545 4.855 7258 17 . 1 1 7 7 F HA H 7 5.720 5.491 0.229 7259 17 . 1 1 7 7 F C C 7 174.800 174.821 -0.021 7260 17 . 1 1 7 7 F CA C 7 56.000 56.563 -0.563 7261 17 . 1 1 7 7 F CB C 7 42.300 42.145 0.155 7262 17 . 1 1 7 7 F H H 7 9.530 9.226 0.304 7263 17 . 1 1 8 8 R N N 8 121.100 122.252 -1.152 7264 17 . 1 1 8 8 R HA H 8 5.700 5.351 0.349 7265 17 . 1 1 8 8 R C C 8 175.400 175.374 0.026 7266 17 . 1 1 8 8 R CA C 8 54.500 55.063 -0.563 7267 17 . 1 1 8 8 R CB C 8 33.800 34.044 -0.244 7268 17 . 1 1 8 8 R H H 8 8.770 9.283 -0.513 7269 17 . 1 1 9 9 G N N 9 111.500 112.083 -0.583 7270 17 . 1 1 9 9 G C C 9 171.200 173.660 -2.460 7271 17 . 1 1 9 9 G CA C 9 45.200 45.935 -0.735 7272 17 . 1 1 9 9 G H H 9 8.630 8.091 0.539 7273 17 . 1 1 10 10 D N N 10 117.300 121.133 -3.833 7274 17 . 1 1 10 10 D HA H 10 4.710 4.757 -0.047 7275 17 . 1 1 10 10 D C C 10 175.300 175.887 -0.587 7276 17 . 1 1 10 10 D CA C 10 53.400 54.436 -1.036 7277 17 . 1 1 10 10 D CB C 10 41.400 42.345 -0.945 7278 17 . 1 1 10 10 D H H 10 8.230 8.857 -0.627 7279 17 . 1 1 11 11 D N N 11 119.000 119.807 -0.807 7280 17 . 1 1 11 11 D HA H 11 4.690 4.587 0.103 7281 17 . 1 1 11 11 D C C 11 175.500 176.515 -1.015 7282 17 . 1 1 11 11 D CA C 11 52.600 54.395 -1.795 7283 17 . 1 1 11 11 D CB C 11 41.500 41.329 0.171 7284 17 . 1 1 11 11 D H H 11 7.400 7.482 -0.082 7285 17 . 1 1 12 12 L N N 12 125.800 127.725 -1.925 7286 17 . 1 1 12 12 L HA H 12 3.850 4.023 -0.173 7287 17 . 1 1 12 12 L C C 12 179.100 177.830 1.270 7288 17 . 1 1 12 12 L CA C 12 57.800 58.955 -1.155 7289 17 . 1 1 12 12 L CB C 12 41.700 41.427 0.273 7290 17 . 1 1 12 12 L H H 12 8.520 8.708 -0.188 7291 17 . 1 1 13 13 E N N 13 119.800 118.516 1.284 7292 17 . 1 1 13 13 E HA H 13 3.980 4.004 -0.024 7293 17 . 1 1 13 13 E C C 13 178.600 179.040 -0.440 7294 17 . 1 1 13 13 E CA C 13 59.300 59.617 -0.317 7295 17 . 1 1 13 13 E CB C 13 29.100 29.596 -0.496 7296 17 . 1 1 13 13 E H H 13 8.140 8.625 -0.485 7297 17 . 1 1 14 14 A N N 14 122.200 121.208 0.992 7298 17 . 1 1 14 14 A HA H 14 3.380 3.244 0.136 7299 17 . 1 1 14 14 A C C 14 179.300 179.148 0.152 7300 17 . 1 1 14 14 A CA C 14 54.400 54.351 0.049 7301 17 . 1 1 14 14 A CB C 14 18.700 17.799 0.901 7302 17 . 1 1 14 14 A H H 14 7.460 7.976 -0.516 7303 17 . 1 1 15 15 F N N 15 115.400 120.007 -4.607 7304 17 . 1 1 15 15 F HA H 15 3.850 3.909 -0.059 7305 17 . 1 1 15 15 F C C 15 177.000 177.230 -0.230 7306 17 . 1 1 15 15 F CA C 15 57.700 61.261 -3.561 7307 17 . 1 1 15 15 F CB C 15 37.500 39.487 -1.987 7308 17 . 1 1 15 15 F H H 15 7.380 8.009 -0.629 7309 17 . 1 1 16 16 E N N 16 118.800 117.738 1.062 7310 17 . 1 1 16 16 E HA H 16 3.660 3.540 0.120 7311 17 . 1 1 16 16 E C C 16 178.700 178.468 0.232 7312 17 . 1 1 16 16 E CA C 16 59.800 58.874 0.926 7313 17 . 1 1 16 16 E CB C 16 29.100 28.722 0.378 7314 17 . 1 1 16 16 E H H 16 7.990 8.487 -0.497 7315 17 . 1 1 17 17 K N N 17 118.200 119.117 -0.917 7316 17 . 1 1 17 17 K HA H 17 3.780 3.900 -0.120 7317 17 . 1 1 17 17 K C C 17 179.000 178.495 0.505 7318 17 . 1 1 17 17 K CA C 17 59.600 59.057 0.543 7319 17 . 1 1 17 17 K CB C 17 32.400 31.987 0.413 7320 17 . 1 1 17 17 K H H 17 7.550 7.820 -0.270 7321 17 . 1 1 18 18 A N N 18 122.400 121.587 0.813 7322 17 . 1 1 18 18 A HA H 18 3.890 3.764 0.126 7323 17 . 1 1 18 18 A C C 18 178.900 179.516 -0.616 7324 17 . 1 1 18 18 A CA C 18 54.800 54.784 0.016 7325 17 . 1 1 18 18 A CB C 18 17.100 17.887 -0.787 7326 17 . 1 1 18 18 A H H 18 8.060 7.594 0.466 7327 17 . 1 1 19 19 L N N 19 118.700 119.187 -0.487 7328 17 . 1 1 19 19 L HA H 19 3.690 3.806 -0.116 7329 17 . 1 1 19 19 L C C 19 177.700 178.146 -0.446 7330 17 . 1 1 19 19 L CA C 19 57.900 57.630 0.270 7331 17 . 1 1 19 19 L CB C 19 41.700 40.918 0.782 7332 17 . 1 1 19 19 L H H 19 8.280 7.572 0.708 7333 17 . 1 1 20 20 K N N 20 116.600 118.447 -1.847 7334 17 . 1 1 20 20 K HA H 20 3.780 3.821 -0.041 7335 17 . 1 1 20 20 K C C 20 179.700 178.674 1.026 7336 17 . 1 1 20 20 K CA C 20 60.000 59.704 0.296 7337 17 . 1 1 20 20 K CB C 20 32.400 32.391 0.009 7338 17 . 1 1 20 20 K H H 20 7.760 7.726 0.034 7339 17 . 1 1 21 21 E N N 21 118.700 119.170 -0.470 7340 17 . 1 1 21 21 E HA H 21 4.300 4.030 0.270 7341 17 . 1 1 21 21 E C C 21 178.500 179.595 -1.095 7342 17 . 1 1 21 21 E CA C 21 58.400 59.420 -1.020 7343 17 . 1 1 21 21 E CB C 21 29.100 29.717 -0.617 7344 17 . 1 1 21 21 E H H 21 7.750 7.812 -0.062 7345 17 . 1 1 22 22 M N N 22 119.100 119.339 -0.239 7346 17 . 1 1 22 22 M HA H 22 4.390 4.117 0.273 7347 17 . 1 1 22 22 M C C 22 178.800 178.708 0.092 7348 17 . 1 1 22 22 M CA C 22 57.300 58.497 -1.197 7349 17 . 1 1 22 22 M CB C 22 31.200 32.677 -1.477 7350 17 . 1 1 22 22 M H H 22 8.300 8.108 0.192 7351 17 . 1 1 23 23 I N N 23 120.200 119.321 0.879 7352 17 . 1 1 23 23 I HA H 23 3.550 3.624 -0.074 7353 17 . 1 1 23 23 I C C 23 177.600 178.048 -0.448 7354 17 . 1 1 23 23 I CA C 23 66.100 64.996 1.104 7355 17 . 1 1 23 23 I CB C 23 37.700 37.750 -0.050 7356 17 . 1 1 23 23 I H H 23 8.460 7.943 0.517 7357 17 . 1 1 24 24 R N N 24 120.200 120.901 -0.701 7358 17 . 1 1 24 24 R HA H 24 3.890 3.859 0.031 7359 17 . 1 1 24 24 R C C 24 179.400 178.463 0.937 7360 17 . 1 1 24 24 R CA C 24 59.900 59.583 0.317 7361 17 . 1 1 24 24 R CB C 24 30.200 29.995 0.205 7362 17 . 1 1 24 24 R H H 24 7.720 8.228 -0.508 7363 17 . 1 1 25 25 Q N N 25 117.100 118.831 -1.731 7364 17 . 1 1 25 25 Q HA H 25 3.930 4.108 -0.178 7365 17 . 1 1 25 25 Q C C 25 177.600 178.679 -1.079 7366 17 . 1 1 25 25 Q CA C 25 58.000 58.621 -0.621 7367 17 . 1 1 25 25 Q CB C 25 27.800 28.896 -1.096 7368 17 . 1 1 25 25 Q H H 25 8.190 7.912 0.278 7369 17 . 1 1 26 26 A N N 26 120.300 122.147 -1.847 7370 17 . 1 1 26 26 A HA H 26 3.690 4.288 -0.598 7371 17 . 1 1 26 26 A C C 26 179.400 179.948 -0.548 7372 17 . 1 1 26 26 A CA C 26 54.200 55.223 -1.023 7373 17 . 1 1 26 26 A CB C 26 18.300 18.424 -0.124 7374 17 . 1 1 26 26 A H H 26 8.240 8.105 0.135 7375 17 . 1 1 27 27 R N N 27 117.500 117.789 -0.289 7376 17 . 1 1 27 27 R HA H 27 4.070 4.121 -0.051 7377 17 . 1 1 27 27 R C C 27 178.900 178.755 0.145 7378 17 . 1 1 27 27 R CA C 27 58.500 59.436 -0.936 7379 17 . 1 1 27 27 R CB C 27 29.700 29.999 -0.299 7380 17 . 1 1 27 27 R H H 27 8.080 7.999 0.081 7381 17 . 1 1 28 28 K N N 28 119.100 117.488 1.612 7382 17 . 1 1 28 28 K HA H 28 4.000 4.054 -0.054 7383 17 . 1 1 28 28 K C C 28 176.900 175.923 0.977 7384 17 . 1 1 28 28 K CA C 28 58.600 58.231 0.369 7385 17 . 1 1 28 28 K CB C 28 32.100 32.509 -0.409 7386 17 . 1 1 28 28 K H H 28 7.520 7.276 0.244 7387 17 . 1 1 29 29 F N N 29 114.500 116.976 -2.476 7388 17 . 1 1 29 29 F HA H 29 4.930 4.843 0.087 7389 17 . 1 1 29 29 F C C 29 173.600 175.892 -2.292 7390 17 . 1 1 29 29 F CA C 29 55.800 57.580 -1.780 7391 17 . 1 1 29 29 F CB C 29 39.000 41.669 -2.669 7392 17 . 1 1 29 29 F H H 29 7.010 8.003 -0.993 7393 17 . 1 1 30 30 A N N 30 121.600 122.604 -1.004 7394 17 . 1 1 30 30 A HA H 30 4.130 4.499 -0.369 7395 17 . 1 1 30 30 A C C 30 176.700 176.596 0.104 7396 17 . 1 1 30 30 A CA C 30 52.900 52.351 0.549 7397 17 . 1 1 30 30 A CB C 30 17.000 18.776 -1.776 7398 17 . 1 1 30 30 A H H 30 7.830 8.667 -0.837 7399 17 . 1 1 31 31 G N N 31 105.400 107.361 -1.961 7400 17 . 1 1 31 31 G C C 31 173.100 172.397 0.703 7401 17 . 1 1 31 31 G CA C 31 45.100 43.982 1.118 7402 17 . 1 1 31 31 G H H 31 7.950 8.115 -0.165 7403 17 . 1 1 32 32 T N N 32 115.700 116.098 -0.398 7404 17 . 1 1 32 32 T HA H 32 4.580 5.063 -0.483 7405 17 . 1 1 32 32 T C C 32 173.100 173.347 -0.247 7406 17 . 1 1 32 32 T CA C 32 61.900 61.487 0.413 7407 17 . 1 1 32 32 T CB C 32 70.500 71.645 -1.145 7408 17 . 1 1 32 32 T H H 32 8.220 8.790 -0.570 7409 17 . 1 1 33 33 V N N 33 125.300 127.147 -1.847 7410 17 . 1 1 33 33 V HA H 33 5.150 4.813 0.337 7411 17 . 1 1 33 33 V C C 33 175.300 175.166 0.134 7412 17 . 1 1 33 33 V CA C 33 60.800 61.393 -0.593 7413 17 . 1 1 33 33 V CB C 33 34.300 32.679 1.621 7414 17 . 1 1 33 33 V H H 33 8.610 9.012 -0.402 7415 17 . 1 1 34 34 T N N 34 120.200 122.502 -2.302 7416 17 . 1 1 34 34 T HA H 34 4.670 5.152 -0.482 7417 17 . 1 1 34 34 T CA C 34 60.200 60.309 -0.109 7418 17 . 1 1 34 34 T CB C 34 71.600 71.614 -0.014 7419 17 . 1 1 34 34 T H H 34 8.890 9.157 -0.267 7420 17 . 1 1 35 35 Y N N 35 118.100 121.769 -3.669 7421 17 . 1 1 35 35 Y HA H 35 5.720 6.048 -0.328 7422 17 . 1 1 35 35 Y C C 35 174.400 172.749 1.651 7423 17 . 1 1 35 35 Y CA C 35 56.200 56.105 0.095 7424 17 . 1 1 35 35 Y CB C 35 41.800 41.920 -0.120 7425 17 . 1 1 35 35 Y H H 35 8.360 8.713 -0.353 7426 17 . 1 1 36 36 T N N 36 115.200 115.421 -0.221 7427 17 . 1 1 36 36 T HA H 36 4.400 5.168 -0.768 7428 17 . 1 1 36 36 T CA C 36 60.200 59.811 0.389 7429 17 . 1 1 36 36 T CB C 36 71.800 71.594 0.206 7430 17 . 1 1 36 36 T H H 36 9.020 8.715 0.305 7431 17 . 1 1 37 37 L N N 37 129.300 128.469 0.831 7432 17 . 1 1 37 37 L HA H 37 5.020 5.283 -0.263 7433 17 . 1 1 37 37 L C C 37 174.900 175.793 -0.893 7434 17 . 1 1 37 37 L CA C 37 54.400 53.564 0.836 7435 17 . 1 1 37 37 L CB C 37 43.800 44.115 -0.315 7436 17 . 1 1 37 37 L H H 37 8.850 8.936 -0.086 7437 17 . 1 1 38 38 D N N 38 127.200 123.716 3.484 7438 17 . 1 1 38 38 D HA H 38 4.850 4.875 -0.025 7439 17 . 1 1 38 38 D CA C 38 53.000 52.954 0.046 7440 17 . 1 1 38 38 D CB C 38 42.300 42.162 0.138 7441 17 . 1 1 38 38 D H H 38 8.740 8.718 0.022 7442 17 . 1 1 39 39 G N N 39 114.000 116.103 -2.103 7443 17 . 1 1 39 39 G C C 39 174.000 174.710 -0.710 7444 17 . 1 1 39 39 G CA C 39 47.400 47.290 0.110 7445 17 . 1 1 39 39 G H H 39 8.700 8.987 -0.287 7446 17 . 1 1 40 40 N N N 40 124.400 123.698 0.702 7447 17 . 1 1 40 40 N HA H 40 5.070 4.801 0.269 7448 17 . 1 1 40 40 N C C 40 173.100 174.437 -1.337 7449 17 . 1 1 40 40 N CA C 40 53.200 52.513 0.687 7450 17 . 1 1 40 40 N CB C 40 39.300 38.615 0.685 7451 17 . 1 1 40 40 N H H 40 8.740 8.366 0.374 7452 17 . 1 1 41 41 D N N 41 118.500 120.048 -1.548 7453 17 . 1 1 41 41 D HA H 41 5.410 5.265 0.145 7454 17 . 1 1 41 41 D C C 41 173.600 175.143 -1.543 7455 17 . 1 1 41 41 D CA C 41 53.700 52.795 0.905 7456 17 . 1 1 41 41 D CB C 41 43.800 43.741 0.059 7457 17 . 1 1 41 41 D H H 41 7.980 7.962 0.018 7458 17 . 1 1 42 42 L N N 42 125.100 125.564 -0.464 7459 17 . 1 1 42 42 L HA H 42 4.960 5.061 -0.101 7460 17 . 1 1 42 42 L C C 42 173.600 174.855 -1.255 7461 17 . 1 1 42 42 L CA C 42 53.400 54.224 -0.824 7462 17 . 1 1 42 42 L CB C 42 43.700 44.693 -0.993 7463 17 . 1 1 42 42 L H H 42 8.520 9.078 -0.558 7464 17 . 1 1 43 43 E N N 43 127.800 126.329 1.471 7465 17 . 1 1 43 43 E HA H 43 5.280 4.804 0.476 7466 17 . 1 1 43 43 E C C 43 174.900 175.817 -0.917 7467 17 . 1 1 43 43 E CA C 43 54.500 56.122 -1.622 7468 17 . 1 1 43 43 E CB C 43 32.000 30.734 1.266 7469 17 . 1 1 43 43 E H H 43 8.990 8.872 0.118 7470 17 . 1 1 44 44 I N N 44 126.300 126.079 0.221 7471 17 . 1 1 44 44 I HA H 44 4.760 4.869 -0.109 7472 17 . 1 1 44 44 I C C 44 173.800 174.247 -0.447 7473 17 . 1 1 44 44 I CA C 44 60.000 60.573 -0.573 7474 17 . 1 1 44 44 I CB C 44 41.200 39.799 1.401 7475 17 . 1 1 44 44 I H H 44 9.590 9.368 0.222 7476 17 . 1 1 45 45 R N N 45 127.800 129.336 -1.536 7477 17 . 1 1 45 45 R HA H 45 5.250 5.175 0.075 7478 17 . 1 1 45 45 R C C 45 175.300 174.722 0.578 7479 17 . 1 1 45 45 R CA C 45 55.000 54.644 0.356 7480 17 . 1 1 45 45 R CB C 45 31.700 33.054 -1.354 7481 17 . 1 1 45 45 R H H 45 9.130 9.643 -0.513 7482 17 . 1 1 46 46 I N N 46 125.800 127.298 -1.498 7483 17 . 1 1 46 46 I HA H 46 5.150 4.844 0.306 7484 17 . 1 1 46 46 I C C 46 175.600 174.700 0.900 7485 17 . 1 1 46 46 I CA C 46 60.100 60.016 0.084 7486 17 . 1 1 46 46 I CB C 46 39.900 39.184 0.716 7487 17 . 1 1 46 46 I H H 46 9.180 9.278 -0.098 7488 17 . 1 1 47 47 T N N 47 118.800 122.485 -3.685 7489 17 . 1 1 47 47 T HA H 47 5.010 4.784 0.226 7490 17 . 1 1 47 47 T C C 47 174.300 175.411 -1.111 7491 17 . 1 1 47 47 T CA C 47 60.100 61.059 -0.959 7492 17 . 1 1 47 47 T CB C 47 70.900 69.839 1.061 7493 17 . 1 1 47 47 T H H 47 9.020 8.852 0.168 7494 17 . 1 1 48 48 G N N 48 109.000 114.488 -5.488 7495 17 . 1 1 48 48 G C C 48 174.700 173.814 0.886 7496 17 . 1 1 48 48 G CA C 48 46.200 46.346 -0.146 7497 17 . 1 1 48 48 G H H 48 8.350 8.750 -0.400 7498 17 . 1 1 49 49 V N N 49 114.200 113.802 0.398 7499 17 . 1 1 49 49 V HA H 49 4.260 4.830 -0.570 7500 17 . 1 1 49 49 V CA C 49 58.200 58.026 0.174 7501 17 . 1 1 49 49 V CB C 49 32.500 33.923 -1.423 7502 17 . 1 1 49 49 V H H 49 7.760 7.804 -0.044 7503 17 . 1 1 50 50 P HA H 50 4.580 4.611 -0.031 7504 17 . 1 1 50 50 P C C 50 177.200 177.335 -0.135 7505 17 . 1 1 50 50 P CA C 50 61.800 62.310 -0.510 7506 17 . 1 1 50 50 P CB C 50 32.500 32.662 -0.162 7507 17 . 1 1 51 51 E N N 51 123.400 122.754 0.646 7508 17 . 1 1 51 51 E HA H 51 4.000 3.900 0.100 7509 17 . 1 1 51 51 E C C 51 178.500 178.343 0.157 7510 17 . 1 1 51 51 E CA C 51 59.500 59.593 -0.093 7511 17 . 1 1 51 51 E CB C 51 29.300 29.343 -0.043 7512 17 . 1 1 51 51 E H H 51 8.890 9.045 -0.155 7513 17 . 1 1 52 52 Q N N 52 115.200 116.591 -1.391 7514 17 . 1 1 52 52 Q HA H 52 4.100 4.080 0.020 7515 17 . 1 1 52 52 Q C C 52 177.300 177.517 -0.217 7516 17 . 1 1 52 52 Q CA C 52 58.600 58.138 0.462 7517 17 . 1 1 52 52 Q CB C 52 27.700 27.662 0.038 7518 17 . 1 1 52 52 Q H H 52 8.910 8.499 0.411 7519 17 . 1 1 53 53 V N N 53 114.900 119.745 -4.845 7520 17 . 1 1 53 53 V HA H 53 4.120 3.651 0.469 7521 17 . 1 1 53 53 V C C 53 176.100 177.424 -1.324 7522 17 . 1 1 53 53 V CA C 53 62.100 65.534 -3.434 7523 17 . 1 1 53 53 V CB C 53 31.900 31.325 0.575 7524 17 . 1 1 53 53 V H H 53 7.080 7.317 -0.237 7525 17 . 1 1 54 54 R N N 54 121.500 120.284 1.216 7526 17 . 1 1 54 54 R HA H 54 3.620 3.896 -0.276 7527 17 . 1 1 54 54 R C C 54 177.100 178.699 -1.599 7528 17 . 1 1 54 54 R CA C 54 60.400 59.753 0.647 7529 17 . 1 1 54 54 R CB C 54 29.700 30.015 -0.315 7530 17 . 1 1 54 54 R H H 54 7.510 8.468 -0.958 7531 17 . 1 1 55 55 K N N 55 116.800 117.623 -0.823 7532 17 . 1 1 55 55 K HA H 55 3.890 4.021 -0.131 7533 17 . 1 1 55 55 K C C 55 176.000 179.516 -3.516 7534 17 . 1 1 55 55 K CA C 55 59.600 59.539 0.061 7535 17 . 1 1 55 55 K CB C 55 31.800 32.167 -0.367 7536 17 . 1 1 55 55 K H H 55 8.170 7.974 0.196 7537 17 . 1 1 56 56 E N N 56 120.200 120.270 -0.070 7538 17 . 1 1 56 56 E HA H 56 4.050 4.053 -0.003 7539 17 . 1 1 56 56 E CA C 56 59.100 59.271 -0.171 7540 17 . 1 1 56 56 E CB C 56 29.200 29.095 0.105 7541 17 . 1 1 56 56 E H H 56 7.600 7.684 -0.084 7542 17 . 1 1 57 57 L N N 57 120.200 121.058 -0.858 7543 17 . 1 1 57 57 L HA H 57 3.970 3.976 -0.006 7544 17 . 1 1 57 57 L C C 57 178.300 178.571 -0.271 7545 17 . 1 1 57 57 L CA C 57 57.700 57.743 -0.043 7546 17 . 1 1 57 57 L CB C 57 42.000 41.645 0.355 7547 17 . 1 1 57 57 L H H 57 7.980 8.119 -0.139 7548 17 . 1 1 58 58 A N N 58 120.600 121.706 -1.106 7549 17 . 1 1 58 58 A HA H 58 3.400 3.854 -0.454 7550 17 . 1 1 58 58 A C C 58 178.600 178.830 -0.230 7551 17 . 1 1 58 58 A CA C 58 55.200 55.442 -0.242 7552 17 . 1 1 58 58 A CB C 58 17.600 18.423 -0.823 7553 17 . 1 1 58 58 A H H 58 7.820 8.256 -0.436 7554 17 . 1 1 59 59 K N N 59 116.600 118.180 -1.580 7555 17 . 1 1 59 59 K HA H 59 3.990 3.827 0.163 7556 17 . 1 1 59 59 K C C 59 179.900 177.965 1.935 7557 17 . 1 1 59 59 K CA C 59 59.400 59.879 -0.479 7558 17 . 1 1 59 59 K CB C 59 32.000 32.294 -0.294 7559 17 . 1 1 59 59 K H H 59 7.630 7.746 -0.116 7560 17 . 1 1 60 60 E N N 60 120.700 118.631 2.069 7561 17 . 1 1 60 60 E HA H 60 4.390 4.122 0.268 7562 17 . 1 1 60 60 E C C 60 178.100 178.184 -0.084 7563 17 . 1 1 60 60 E CA C 60 58.100 59.094 -0.994 7564 17 . 1 1 60 60 E CB C 60 28.800 29.351 -0.551 7565 17 . 1 1 60 60 E H H 60 7.950 7.897 0.053 7566 17 . 1 1 61 61 A N N 61 122.400 122.263 0.137 7567 17 . 1 1 61 61 A HA H 61 4.160 4.282 -0.122 7568 17 . 1 1 61 61 A C C 61 179.100 180.145 -1.045 7569 17 . 1 1 61 61 A CA C 61 56.000 54.977 1.023 7570 17 . 1 1 61 61 A CB C 61 17.300 18.518 -1.218 7571 17 . 1 1 61 61 A H H 61 8.300 8.295 0.005 7572 17 . 1 1 62 62 E N N 62 115.600 118.085 -2.485 7573 17 . 1 1 62 62 E HA H 62 4.040 4.042 -0.002 7574 17 . 1 1 62 62 E C C 62 179.200 179.227 -0.027 7575 17 . 1 1 62 62 E CA C 62 59.200 59.582 -0.382 7576 17 . 1 1 62 62 E CB C 62 29.300 29.308 -0.008 7577 17 . 1 1 62 62 E H H 62 8.100 8.436 -0.336 7578 17 . 1 1 63 63 R N N 63 122.800 120.481 2.319 7579 17 . 1 1 63 63 R HA H 63 4.040 4.088 -0.048 7580 17 . 1 1 63 63 R C C 63 179.100 178.934 0.166 7581 17 . 1 1 63 63 R CA C 63 59.600 59.009 0.591 7582 17 . 1 1 63 63 R CB C 63 29.800 29.766 0.034 7583 17 . 1 1 63 63 R H H 63 8.250 7.687 0.563 7584 17 . 1 1 64 64 L N N 64 120.800 120.119 0.681 7585 17 . 1 1 64 64 L HA H 64 3.870 4.212 -0.342 7586 17 . 1 1 64 64 L C C 64 178.200 179.386 -1.186 7587 17 . 1 1 64 64 L CA C 64 57.500 58.111 -0.611 7588 17 . 1 1 64 64 L CB C 64 42.300 41.628 0.672 7589 17 . 1 1 64 64 L H H 64 8.460 8.036 0.424 7590 17 . 1 1 65 65 A N N 65 120.200 122.032 -1.832 7591 17 . 1 1 65 65 A HA H 65 4.050 4.274 -0.224 7592 17 . 1 1 65 65 A C C 65 179.500 180.098 -0.598 7593 17 . 1 1 65 65 A CA C 65 55.200 55.793 -0.593 7594 17 . 1 1 65 65 A CB C 65 17.900 18.681 -0.781 7595 17 . 1 1 65 65 A H H 65 8.190 8.643 -0.453 7596 17 . 1 1 66 66 K N N 66 116.500 117.843 -1.343 7597 17 . 1 1 66 66 K HA H 66 4.190 4.019 0.171 7598 17 . 1 1 66 66 K C C 66 178.800 179.219 -0.419 7599 17 . 1 1 66 66 K CA C 66 58.900 59.607 -0.707 7600 17 . 1 1 66 66 K CB C 66 32.300 32.268 0.032 7601 17 . 1 1 66 66 K H H 66 7.700 8.299 -0.599 7602 17 . 1 1 67 67 E N N 67 120.200 119.731 0.469 7603 17 . 1 1 67 67 E HA H 67 3.840 3.871 -0.031 7604 17 . 1 1 67 67 E C C 67 178.000 177.888 0.112 7605 17 . 1 1 67 67 E CA C 67 59.100 59.061 0.039 7606 17 . 1 1 67 67 E CB C 67 29.300 29.395 -0.095 7607 17 . 1 1 67 67 E H H 67 8.270 8.277 -0.007 7608 17 . 1 1 68 68 F N N 68 113.400 113.991 -0.591 7609 17 . 1 1 68 68 F HA H 68 4.760 4.516 0.244 7610 17 . 1 1 68 68 F C C 68 174.400 174.560 -0.160 7611 17 . 1 1 68 68 F CA C 68 56.300 58.008 -1.708 7612 17 . 1 1 68 68 F CB C 68 39.400 39.458 -0.058 7613 17 . 1 1 68 68 F H H 68 7.800 7.326 0.474 7614 17 . 1 1 69 69 N N N 69 118.200 113.700 4.500 7615 17 . 1 1 69 69 N HA H 69 4.510 4.352 0.158 7616 17 . 1 1 69 69 N CA C 69 54.200 54.587 -0.387 7617 17 . 1 1 69 69 N CB C 69 37.000 37.084 -0.084 7618 17 . 1 1 69 69 N H H 69 7.950 7.887 0.063 7619 17 . 1 1 70 70 I N N 70 113.900 115.203 -1.303 7620 17 . 1 1 70 70 I HA H 70 4.950 4.585 0.365 7621 17 . 1 1 70 70 I CA C 70 59.800 59.700 0.100 7622 17 . 1 1 70 70 I CB C 70 40.000 39.505 0.495 7623 17 . 1 1 70 70 I H H 70 8.480 7.775 0.705 7624 17 . 1 1 71 71 T N N 71 113.600 116.247 -2.647 7625 17 . 1 1 71 71 T HA H 71 4.820 5.041 -0.221 7626 17 . 1 1 71 71 T C C 71 173.500 174.027 -0.527 7627 17 . 1 1 71 71 T CA C 71 61.500 60.834 0.666 7628 17 . 1 1 71 71 T CB C 71 71.200 70.425 0.775 7629 17 . 1 1 71 71 T H H 71 8.520 8.840 -0.320 7630 17 . 1 1 72 72 V N N 72 122.600 121.673 0.927 7631 17 . 1 1 72 72 V HA H 72 5.330 5.166 0.164 7632 17 . 1 1 72 72 V C C 72 173.200 173.970 -0.770 7633 17 . 1 1 72 72 V CA C 72 59.200 60.393 -1.193 7634 17 . 1 1 72 72 V CB C 72 35.800 35.478 0.322 7635 17 . 1 1 72 72 V H H 72 8.720 8.665 0.055 7636 17 . 1 1 73 73 T N N 73 119.300 120.030 -0.730 7637 17 . 1 1 73 73 T HA H 73 4.410 5.318 -0.908 7638 17 . 1 1 73 73 T CA C 73 60.100 59.491 0.609 7639 17 . 1 1 73 73 T CB C 73 71.800 71.691 0.109 7640 17 . 1 1 73 73 T H H 73 8.430 8.416 0.014 7641 17 . 1 1 74 74 Y N N 74 118.100 119.237 -1.137 7642 17 . 1 1 74 74 Y HA H 74 5.530 6.150 -0.620 7643 17 . 1 1 74 74 Y CA C 74 55.900 55.448 0.452 7644 17 . 1 1 74 74 Y CB C 74 41.600 41.230 0.370 7645 17 . 1 1 74 74 Y H H 74 8.120 8.610 -0.490 7646 17 . 1 1 75 75 T N N 75 115.000 120.229 -5.229 7647 17 . 1 1 75 75 T HA H 75 4.590 4.898 -0.308 7648 17 . 1 1 75 75 T CA C 75 60.700 61.709 -1.009 7649 17 . 1 1 75 75 T CB C 75 71.700 69.912 1.788 7650 17 . 1 1 75 75 T H H 75 8.810 9.069 -0.259 7651 17 . 1 1 76 76 I N N 76 124.400 127.848 -3.448 7652 17 . 1 1 76 76 I HA H 76 4.800 5.011 -0.211 7653 17 . 1 1 76 76 I C C 76 175.300 175.292 0.008 7654 17 . 1 1 76 76 I CA C 76 59.900 59.534 0.366 7655 17 . 1 1 76 76 I CB C 76 39.500 40.544 -1.044 7656 17 . 1 1 76 76 I H H 76 8.650 9.238 -0.588 7657 17 . 1 1 77 77 R N N 77 125.900 124.217 1.683 7658 17 . 1 1 77 77 R HA H 77 4.570 5.084 -0.514 7659 17 . 1 1 77 77 R CA C 77 55.100 54.532 0.568 7660 17 . 1 1 77 77 R CB C 77 32.500 33.449 -0.949 7661 17 . 1 1 77 77 R H H 77 8.680 8.757 -0.077 7662 17 . 1 1 78 78 L N N 78 124.400 121.115 3.285 7663 17 . 1 1 78 78 L HA H 78 4.320 5.123 -0.803 7664 17 . 1 1 78 78 L C C 78 177.000 175.578 1.422 7665 17 . 1 1 78 78 L CA C 78 55.200 52.792 2.408 7666 17 . 1 1 78 78 L CB C 78 42.200 45.577 -3.377 7667 17 . 1 1 78 78 L H H 78 8.500 9.048 -0.548 7668 17 . 1 1 79 79 E N N 79 121.300 119.158 2.142 7669 17 . 1 1 79 79 E HA H 79 4.150 4.394 -0.244 7670 17 . 1 1 79 79 E C C 79 173.700 176.362 -2.662 7671 17 . 1 1 79 79 E CA C 79 55.400 55.836 -0.436 7672 17 . 1 1 79 79 E CB C 79 30.100 28.605 1.495 7673 17 . 1 1 79 79 E H H 79 8.310 8.388 -0.078 7674 17 . 1 1 80 80 H N N 80 125.300 122.193 3.107 7675 17 . 1 1 80 80 H HA H 80 4.580 4.429 0.151 7676 17 . 1 1 80 80 H CA C 80 57.100 55.690 1.410 7677 17 . 1 1 80 80 H CB C 80 30.300 30.135 0.165 7678 17 . 1 1 80 80 H H H 80 8.090 8.204 -0.114 7679 18 . 1 1 2 2 E N N 2 121.100 124.925 -3.825 7680 18 . 1 1 2 2 E HA H 2 5.260 5.305 -0.045 7681 18 . 1 1 2 2 E C C 2 174.300 175.479 -1.179 7682 18 . 1 1 2 2 E CA C 2 54.300 54.770 -0.470 7683 18 . 1 1 2 2 E CB C 2 32.400 33.890 -1.490 7684 18 . 1 1 2 2 E H H 2 8.720 8.709 0.011 7685 18 . 1 1 3 3 M N N 3 122.600 119.640 2.960 7686 18 . 1 1 3 3 M HA H 3 5.120 5.380 -0.260 7687 18 . 1 1 3 3 M C C 3 172.600 173.592 -0.992 7688 18 . 1 1 3 3 M CA C 3 54.600 53.644 0.956 7689 18 . 1 1 3 3 M CB C 3 37.000 34.798 2.202 7690 18 . 1 1 3 3 M H H 3 8.990 9.177 -0.187 7691 18 . 1 1 4 4 D N N 4 126.300 125.217 1.083 7692 18 . 1 1 4 4 D HA H 4 5.650 5.027 0.623 7693 18 . 1 1 4 4 D C C 4 175.000 175.093 -0.093 7694 18 . 1 1 4 4 D CA C 4 52.600 53.013 -0.413 7695 18 . 1 1 4 4 D CB C 4 41.800 42.284 -0.484 7696 18 . 1 1 4 4 D H H 4 8.810 9.434 -0.624 7697 18 . 1 1 5 5 I N N 5 124.600 127.040 -2.440 7698 18 . 1 1 5 5 I HA H 5 4.470 4.691 -0.221 7699 18 . 1 1 5 5 I C C 5 173.600 174.933 -1.333 7700 18 . 1 1 5 5 I CA C 5 60.500 60.509 -0.009 7701 18 . 1 1 5 5 I CB C 5 41.100 38.490 2.610 7702 18 . 1 1 5 5 I H H 5 9.520 9.527 -0.007 7703 18 . 1 1 6 6 R N N 6 127.500 127.819 -0.319 7704 18 . 1 1 6 6 R HA H 6 5.410 4.849 0.561 7705 18 . 1 1 6 6 R C C 6 175.300 174.649 0.651 7706 18 . 1 1 6 6 R CA C 6 54.400 55.145 -0.745 7707 18 . 1 1 6 6 R CB C 6 32.500 30.719 1.781 7708 18 . 1 1 6 6 R H H 6 8.970 8.987 -0.017 7709 18 . 1 1 7 7 F N N 7 125.400 124.339 1.061 7710 18 . 1 1 7 7 F HA H 7 5.720 4.960 0.760 7711 18 . 1 1 7 7 F C C 7 174.800 175.078 -0.278 7712 18 . 1 1 7 7 F CA C 7 56.000 57.232 -1.232 7713 18 . 1 1 7 7 F CB C 7 42.300 41.378 0.922 7714 18 . 1 1 7 7 F H H 7 9.530 9.305 0.225 7715 18 . 1 1 8 8 R N N 8 121.100 121.987 -0.887 7716 18 . 1 1 8 8 R HA H 8 5.700 5.273 0.427 7717 18 . 1 1 8 8 R C C 8 175.400 175.447 -0.047 7718 18 . 1 1 8 8 R CA C 8 54.500 54.997 -0.497 7719 18 . 1 1 8 8 R CB C 8 33.800 33.657 0.143 7720 18 . 1 1 8 8 R H H 8 8.770 9.287 -0.517 7721 18 . 1 1 9 9 G N N 9 111.500 112.665 -1.165 7722 18 . 1 1 9 9 G C C 9 171.200 174.093 -2.893 7723 18 . 1 1 9 9 G CA C 9 45.200 45.382 -0.182 7724 18 . 1 1 9 9 G H H 9 8.630 8.016 0.614 7725 18 . 1 1 10 10 D N N 10 117.300 120.511 -3.211 7726 18 . 1 1 10 10 D HA H 10 4.710 4.624 0.086 7727 18 . 1 1 10 10 D C C 10 175.300 176.014 -0.714 7728 18 . 1 1 10 10 D CA C 10 53.400 55.867 -2.467 7729 18 . 1 1 10 10 D CB C 10 41.400 41.787 -0.387 7730 18 . 1 1 10 10 D H H 10 8.230 8.902 -0.672 7731 18 . 1 1 11 11 D N N 11 119.000 119.476 -0.476 7732 18 . 1 1 11 11 D HA H 11 4.690 4.538 0.152 7733 18 . 1 1 11 11 D C C 11 175.500 176.569 -1.069 7734 18 . 1 1 11 11 D CA C 11 52.600 54.284 -1.684 7735 18 . 1 1 11 11 D CB C 11 41.500 41.207 0.293 7736 18 . 1 1 11 11 D H H 11 7.400 7.397 0.003 7737 18 . 1 1 12 12 L N N 12 125.800 127.851 -2.051 7738 18 . 1 1 12 12 L HA H 12 3.850 4.076 -0.226 7739 18 . 1 1 12 12 L C C 12 179.100 177.756 1.344 7740 18 . 1 1 12 12 L CA C 12 57.800 58.493 -0.693 7741 18 . 1 1 12 12 L CB C 12 41.700 41.075 0.625 7742 18 . 1 1 12 12 L H H 12 8.520 8.711 -0.191 7743 18 . 1 1 13 13 E N N 13 119.800 119.137 0.663 7744 18 . 1 1 13 13 E HA H 13 3.980 3.830 0.150 7745 18 . 1 1 13 13 E C C 13 178.600 178.076 0.524 7746 18 . 1 1 13 13 E CA C 13 59.300 59.610 -0.310 7747 18 . 1 1 13 13 E CB C 13 29.100 29.231 -0.131 7748 18 . 1 1 13 13 E H H 13 8.140 8.469 -0.329 7749 18 . 1 1 14 14 A N N 14 122.200 121.217 0.983 7750 18 . 1 1 14 14 A HA H 14 3.380 3.196 0.184 7751 18 . 1 1 14 14 A C C 14 179.300 178.940 0.360 7752 18 . 1 1 14 14 A CA C 14 54.400 54.279 0.121 7753 18 . 1 1 14 14 A CB C 14 18.700 17.820 0.880 7754 18 . 1 1 14 14 A H H 14 7.460 7.477 -0.017 7755 18 . 1 1 15 15 F N N 15 115.400 119.733 -4.333 7756 18 . 1 1 15 15 F HA H 15 3.850 3.844 0.006 7757 18 . 1 1 15 15 F C C 15 177.000 177.024 -0.024 7758 18 . 1 1 15 15 F CA C 15 57.700 61.410 -3.710 7759 18 . 1 1 15 15 F CB C 15 37.500 39.314 -1.814 7760 18 . 1 1 15 15 F H H 15 7.380 7.807 -0.427 7761 18 . 1 1 16 16 E N N 16 118.800 118.881 -0.081 7762 18 . 1 1 16 16 E HA H 16 3.660 3.185 0.475 7763 18 . 1 1 16 16 E C C 16 178.700 178.622 0.078 7764 18 . 1 1 16 16 E CA C 16 59.800 59.157 0.643 7765 18 . 1 1 16 16 E CB C 16 29.100 29.320 -0.220 7766 18 . 1 1 16 16 E H H 16 7.990 7.717 0.273 7767 18 . 1 1 17 17 K N N 17 118.200 119.453 -1.253 7768 18 . 1 1 17 17 K HA H 17 3.780 3.947 -0.167 7769 18 . 1 1 17 17 K C C 17 179.000 178.862 0.138 7770 18 . 1 1 17 17 K CA C 17 59.600 59.349 0.251 7771 18 . 1 1 17 17 K CB C 17 32.400 32.326 0.074 7772 18 . 1 1 17 17 K H H 17 7.550 7.892 -0.342 7773 18 . 1 1 18 18 A N N 18 122.400 122.041 0.359 7774 18 . 1 1 18 18 A HA H 18 3.890 3.897 -0.007 7775 18 . 1 1 18 18 A C C 18 178.900 179.593 -0.693 7776 18 . 1 1 18 18 A CA C 18 54.800 54.847 -0.047 7777 18 . 1 1 18 18 A CB C 18 17.100 17.515 -0.415 7778 18 . 1 1 18 18 A H H 18 8.060 7.686 0.374 7779 18 . 1 1 19 19 L N N 19 118.700 119.054 -0.354 7780 18 . 1 1 19 19 L HA H 19 3.690 3.896 -0.206 7781 18 . 1 1 19 19 L C C 19 177.700 177.962 -0.262 7782 18 . 1 1 19 19 L CA C 19 57.900 57.258 0.642 7783 18 . 1 1 19 19 L CB C 19 41.700 41.447 0.253 7784 18 . 1 1 19 19 L H H 19 8.280 7.293 0.987 7785 18 . 1 1 20 20 K N N 20 116.600 119.078 -2.478 7786 18 . 1 1 20 20 K HA H 20 3.780 3.805 -0.025 7787 18 . 1 1 20 20 K C C 20 179.700 178.883 0.817 7788 18 . 1 1 20 20 K CA C 20 60.000 59.769 0.231 7789 18 . 1 1 20 20 K CB C 20 32.400 32.237 0.163 7790 18 . 1 1 20 20 K H H 20 7.760 8.255 -0.495 7791 18 . 1 1 21 21 E N N 21 118.700 118.271 0.429 7792 18 . 1 1 21 21 E HA H 21 4.300 4.016 0.284 7793 18 . 1 1 21 21 E C C 21 178.500 179.708 -1.208 7794 18 . 1 1 21 21 E CA C 21 58.400 59.508 -1.108 7795 18 . 1 1 21 21 E CB C 21 29.100 29.587 -0.487 7796 18 . 1 1 21 21 E H H 21 7.750 8.175 -0.425 7797 18 . 1 1 22 22 M N N 22 119.100 119.377 -0.277 7798 18 . 1 1 22 22 M HA H 22 4.390 4.155 0.235 7799 18 . 1 1 22 22 M C C 22 178.800 178.791 0.009 7800 18 . 1 1 22 22 M CA C 22 57.300 58.613 -1.313 7801 18 . 1 1 22 22 M CB C 22 31.200 32.924 -1.724 7802 18 . 1 1 22 22 M H H 22 8.300 7.807 0.493 7803 18 . 1 1 23 23 I N N 23 120.200 119.385 0.815 7804 18 . 1 1 23 23 I HA H 23 3.550 3.654 -0.104 7805 18 . 1 1 23 23 I C C 23 177.600 177.910 -0.310 7806 18 . 1 1 23 23 I CA C 23 66.100 64.917 1.183 7807 18 . 1 1 23 23 I CB C 23 37.700 36.996 0.704 7808 18 . 1 1 23 23 I H H 23 8.460 7.865 0.595 7809 18 . 1 1 24 24 R N N 24 120.200 121.033 -0.833 7810 18 . 1 1 24 24 R HA H 24 3.890 3.865 0.025 7811 18 . 1 1 24 24 R C C 24 179.400 178.959 0.441 7812 18 . 1 1 24 24 R CA C 24 59.900 60.034 -0.134 7813 18 . 1 1 24 24 R CB C 24 30.200 30.090 0.110 7814 18 . 1 1 24 24 R H H 24 7.720 8.312 -0.592 7815 18 . 1 1 25 25 Q N N 25 117.100 118.328 -1.228 7816 18 . 1 1 25 25 Q HA H 25 3.930 4.068 -0.138 7817 18 . 1 1 25 25 Q C C 25 177.600 178.651 -1.051 7818 18 . 1 1 25 25 Q CA C 25 58.000 58.698 -0.698 7819 18 . 1 1 25 25 Q CB C 25 27.800 28.417 -0.617 7820 18 . 1 1 25 25 Q H H 25 8.190 8.133 0.057 7821 18 . 1 1 26 26 A N N 26 120.300 122.602 -2.302 7822 18 . 1 1 26 26 A HA H 26 3.690 4.296 -0.606 7823 18 . 1 1 26 26 A C C 26 179.400 180.121 -0.721 7824 18 . 1 1 26 26 A CA C 26 54.200 55.181 -0.981 7825 18 . 1 1 26 26 A CB C 26 18.300 18.548 -0.248 7826 18 . 1 1 26 26 A H H 26 8.240 8.383 -0.143 7827 18 . 1 1 27 27 R N N 27 117.500 117.656 -0.156 7828 18 . 1 1 27 27 R HA H 27 4.070 4.095 -0.025 7829 18 . 1 1 27 27 R C C 27 178.900 177.893 1.007 7830 18 . 1 1 27 27 R CA C 27 58.500 59.486 -0.986 7831 18 . 1 1 27 27 R CB C 27 29.700 30.043 -0.343 7832 18 . 1 1 27 27 R H H 27 8.080 8.073 0.007 7833 18 . 1 1 28 28 K N N 28 119.100 116.991 2.109 7834 18 . 1 1 28 28 K HA H 28 4.000 4.068 -0.068 7835 18 . 1 1 28 28 K C C 28 176.900 175.732 1.168 7836 18 . 1 1 28 28 K CA C 28 58.600 57.458 1.142 7837 18 . 1 1 28 28 K CB C 28 32.100 32.514 -0.414 7838 18 . 1 1 28 28 K H H 28 7.520 7.489 0.031 7839 18 . 1 1 29 29 F N N 29 114.500 117.980 -3.480 7840 18 . 1 1 29 29 F HA H 29 4.930 4.933 -0.003 7841 18 . 1 1 29 29 F C C 29 173.600 175.747 -2.147 7842 18 . 1 1 29 29 F CA C 29 55.800 56.662 -0.862 7843 18 . 1 1 29 29 F CB C 29 39.000 42.747 -3.747 7844 18 . 1 1 29 29 F H H 29 7.010 7.922 -0.912 7845 18 . 1 1 30 30 A N N 30 121.600 123.012 -1.412 7846 18 . 1 1 30 30 A HA H 30 4.130 4.443 -0.313 7847 18 . 1 1 30 30 A C C 30 176.700 177.330 -0.630 7848 18 . 1 1 30 30 A CA C 30 52.900 52.308 0.592 7849 18 . 1 1 30 30 A CB C 30 17.000 18.593 -1.593 7850 18 . 1 1 30 30 A H H 30 7.830 8.696 -0.866 7851 18 . 1 1 31 31 G N N 31 105.400 106.990 -1.590 7852 18 . 1 1 31 31 G C C 31 173.100 172.870 0.230 7853 18 . 1 1 31 31 G CA C 31 45.100 45.007 0.093 7854 18 . 1 1 31 31 G H H 31 7.950 8.180 -0.230 7855 18 . 1 1 32 32 T N N 32 115.700 120.881 -5.181 7856 18 . 1 1 32 32 T HA H 32 4.580 4.991 -0.411 7857 18 . 1 1 32 32 T C C 32 173.100 174.271 -1.171 7858 18 . 1 1 32 32 T CA C 32 61.900 61.702 0.198 7859 18 . 1 1 32 32 T CB C 32 70.500 69.676 0.824 7860 18 . 1 1 32 32 T H H 32 8.220 9.701 -1.481 7861 18 . 1 1 33 33 V N N 33 125.300 128.390 -3.090 7862 18 . 1 1 33 33 V HA H 33 5.150 4.782 0.368 7863 18 . 1 1 33 33 V C C 33 175.300 174.857 0.443 7864 18 . 1 1 33 33 V CA C 33 60.800 61.063 -0.263 7865 18 . 1 1 33 33 V CB C 33 34.300 33.265 1.035 7866 18 . 1 1 33 33 V H H 33 8.610 9.023 -0.413 7867 18 . 1 1 34 34 T N N 34 120.200 121.584 -1.384 7868 18 . 1 1 34 34 T HA H 34 4.670 5.235 -0.565 7869 18 . 1 1 34 34 T CA C 34 60.200 59.661 0.539 7870 18 . 1 1 34 34 T CB C 34 71.600 72.110 -0.510 7871 18 . 1 1 34 34 T H H 34 8.890 8.732 0.158 7872 18 . 1 1 35 35 Y N N 35 118.100 120.111 -2.011 7873 18 . 1 1 35 35 Y HA H 35 5.720 6.046 -0.326 7874 18 . 1 1 35 35 Y C C 35 174.400 172.729 1.671 7875 18 . 1 1 35 35 Y CA C 35 56.200 56.110 0.090 7876 18 . 1 1 35 35 Y CB C 35 41.800 42.036 -0.236 7877 18 . 1 1 35 35 Y H H 35 8.360 8.802 -0.442 7878 18 . 1 1 36 36 T N N 36 115.200 115.466 -0.266 7879 18 . 1 1 36 36 T HA H 36 4.400 5.071 -0.671 7880 18 . 1 1 36 36 T CA C 36 60.200 60.109 0.091 7881 18 . 1 1 36 36 T CB C 36 71.800 71.318 0.482 7882 18 . 1 1 36 36 T H H 36 9.020 8.813 0.207 7883 18 . 1 1 37 37 L N N 37 129.300 129.297 0.003 7884 18 . 1 1 37 37 L HA H 37 5.020 5.143 -0.123 7885 18 . 1 1 37 37 L C C 37 174.900 175.585 -0.685 7886 18 . 1 1 37 37 L CA C 37 54.400 53.475 0.925 7887 18 . 1 1 37 37 L CB C 37 43.800 44.177 -0.377 7888 18 . 1 1 37 37 L H H 37 8.850 8.994 -0.144 7889 18 . 1 1 38 38 D N N 38 127.200 124.192 3.008 7890 18 . 1 1 38 38 D HA H 38 4.850 4.852 -0.002 7891 18 . 1 1 38 38 D CA C 38 53.000 52.597 0.403 7892 18 . 1 1 38 38 D CB C 38 42.300 41.250 1.050 7893 18 . 1 1 38 38 D H H 38 8.740 8.772 -0.032 7894 18 . 1 1 39 39 G N N 39 114.000 115.504 -1.504 7895 18 . 1 1 39 39 G C C 39 174.000 174.963 -0.963 7896 18 . 1 1 39 39 G CA C 39 47.400 47.291 0.109 7897 18 . 1 1 39 39 G H H 39 8.700 8.926 -0.226 7898 18 . 1 1 40 40 N N N 40 124.400 124.529 -0.129 7899 18 . 1 1 40 40 N HA H 40 5.070 4.774 0.296 7900 18 . 1 1 40 40 N C C 40 173.100 175.164 -2.064 7901 18 . 1 1 40 40 N CA C 40 53.200 53.581 -0.381 7902 18 . 1 1 40 40 N CB C 40 39.300 39.150 0.150 7903 18 . 1 1 40 40 N H H 40 8.740 8.578 0.162 7904 18 . 1 1 41 41 D N N 41 118.500 118.315 0.185 7905 18 . 1 1 41 41 D HA H 41 5.410 5.033 0.377 7906 18 . 1 1 41 41 D C C 41 173.600 175.765 -2.165 7907 18 . 1 1 41 41 D CA C 41 53.700 53.424 0.276 7908 18 . 1 1 41 41 D CB C 41 43.800 42.522 1.278 7909 18 . 1 1 41 41 D H H 41 7.980 8.063 -0.083 7910 18 . 1 1 42 42 L N N 42 125.100 124.604 0.496 7911 18 . 1 1 42 42 L HA H 42 4.960 4.995 -0.035 7912 18 . 1 1 42 42 L C C 42 173.600 174.556 -0.956 7913 18 . 1 1 42 42 L CA C 42 53.400 54.241 -0.841 7914 18 . 1 1 42 42 L CB C 42 43.700 45.020 -1.320 7915 18 . 1 1 42 42 L H H 42 8.520 9.203 -0.683 7916 18 . 1 1 43 43 E N N 43 127.800 127.724 0.076 7917 18 . 1 1 43 43 E HA H 43 5.280 4.849 0.431 7918 18 . 1 1 43 43 E C C 43 174.900 175.640 -0.740 7919 18 . 1 1 43 43 E CA C 43 54.500 55.657 -1.157 7920 18 . 1 1 43 43 E CB C 43 32.000 31.024 0.976 7921 18 . 1 1 43 43 E H H 43 8.990 9.198 -0.208 7922 18 . 1 1 44 44 I N N 44 126.300 129.352 -3.052 7923 18 . 1 1 44 44 I HA H 44 4.760 5.057 -0.297 7924 18 . 1 1 44 44 I C C 44 173.800 174.224 -0.424 7925 18 . 1 1 44 44 I CA C 44 60.000 60.497 -0.497 7926 18 . 1 1 44 44 I CB C 44 41.200 39.754 1.446 7927 18 . 1 1 44 44 I H H 44 9.590 9.384 0.206 7928 18 . 1 1 45 45 R N N 45 127.800 129.279 -1.479 7929 18 . 1 1 45 45 R HA H 45 5.250 5.099 0.151 7930 18 . 1 1 45 45 R C C 45 175.300 174.835 0.465 7931 18 . 1 1 45 45 R CA C 45 55.000 54.996 0.004 7932 18 . 1 1 45 45 R CB C 45 31.700 32.766 -1.066 7933 18 . 1 1 45 45 R H H 45 9.130 9.282 -0.152 7934 18 . 1 1 46 46 I N N 46 125.800 129.154 -3.354 7935 18 . 1 1 46 46 I HA H 46 5.150 5.017 0.133 7936 18 . 1 1 46 46 I C C 46 175.600 175.237 0.363 7937 18 . 1 1 46 46 I CA C 46 60.100 60.258 -0.158 7938 18 . 1 1 46 46 I CB C 46 39.900 39.219 0.681 7939 18 . 1 1 46 46 I H H 46 9.180 9.254 -0.074 7940 18 . 1 1 47 47 T N N 47 118.800 120.686 -1.886 7941 18 . 1 1 47 47 T HA H 47 5.010 4.815 0.195 7942 18 . 1 1 47 47 T C C 47 174.300 175.274 -0.974 7943 18 . 1 1 47 47 T CA C 47 60.100 60.949 -0.849 7944 18 . 1 1 47 47 T CB C 47 70.900 71.512 -0.612 7945 18 . 1 1 47 47 T H H 47 9.020 8.843 0.177 7946 18 . 1 1 48 48 G N N 48 109.000 114.476 -5.476 7947 18 . 1 1 48 48 G C C 48 174.700 174.714 -0.014 7948 18 . 1 1 48 48 G CA C 48 46.200 45.002 1.198 7949 18 . 1 1 48 48 G H H 48 8.350 8.545 -0.195 7950 18 . 1 1 49 49 V N N 49 114.200 119.501 -5.301 7951 18 . 1 1 49 49 V HA H 49 4.260 4.164 0.096 7952 18 . 1 1 49 49 V CA C 49 58.200 60.696 -2.496 7953 18 . 1 1 49 49 V CB C 49 32.500 31.001 1.499 7954 18 . 1 1 49 49 V H H 49 7.760 7.709 0.051 7955 18 . 1 1 50 50 P HA H 50 4.580 4.504 0.076 7956 18 . 1 1 50 50 P C C 50 177.200 177.856 -0.656 7957 18 . 1 1 50 50 P CA C 50 61.800 62.472 -0.672 7958 18 . 1 1 50 50 P CB C 50 32.500 32.661 -0.161 7959 18 . 1 1 51 51 E N N 51 123.400 122.884 0.516 7960 18 . 1 1 51 51 E HA H 51 4.000 4.059 -0.059 7961 18 . 1 1 51 51 E C C 51 178.500 178.726 -0.226 7962 18 . 1 1 51 51 E CA C 51 59.500 59.586 -0.086 7963 18 . 1 1 51 51 E CB C 51 29.300 29.080 0.220 7964 18 . 1 1 51 51 E H H 51 8.890 8.714 0.176 7965 18 . 1 1 52 52 Q N N 52 115.200 118.241 -3.041 7966 18 . 1 1 52 52 Q HA H 52 4.100 4.048 0.052 7967 18 . 1 1 52 52 Q C C 52 177.300 177.854 -0.554 7968 18 . 1 1 52 52 Q CA C 52 58.600 58.489 0.111 7969 18 . 1 1 52 52 Q CB C 52 27.700 27.934 -0.234 7970 18 . 1 1 52 52 Q H H 52 8.910 8.296 0.614 7971 18 . 1 1 53 53 V N N 53 114.900 120.823 -5.923 7972 18 . 1 1 53 53 V HA H 53 4.120 3.527 0.593 7973 18 . 1 1 53 53 V C C 53 176.100 177.420 -1.320 7974 18 . 1 1 53 53 V CA C 53 62.100 66.466 -4.366 7975 18 . 1 1 53 53 V CB C 53 31.900 30.764 1.136 7976 18 . 1 1 53 53 V H H 53 7.080 7.437 -0.357 7977 18 . 1 1 54 54 R N N 54 121.500 120.300 1.200 7978 18 . 1 1 54 54 R HA H 54 3.620 3.865 -0.245 7979 18 . 1 1 54 54 R C C 54 177.100 178.715 -1.615 7980 18 . 1 1 54 54 R CA C 54 60.400 59.792 0.608 7981 18 . 1 1 54 54 R CB C 54 29.700 29.976 -0.276 7982 18 . 1 1 54 54 R H H 54 7.510 7.751 -0.241 7983 18 . 1 1 55 55 K N N 55 116.800 117.748 -0.948 7984 18 . 1 1 55 55 K HA H 55 3.890 3.976 -0.086 7985 18 . 1 1 55 55 K C C 55 176.000 179.687 -3.687 7986 18 . 1 1 55 55 K CA C 55 59.600 59.770 -0.170 7987 18 . 1 1 55 55 K CB C 55 31.800 32.025 -0.225 7988 18 . 1 1 55 55 K H H 55 8.170 8.120 0.050 7989 18 . 1 1 56 56 E N N 56 120.200 120.328 -0.128 7990 18 . 1 1 56 56 E HA H 56 4.050 4.058 -0.008 7991 18 . 1 1 56 56 E CA C 56 59.100 58.940 0.160 7992 18 . 1 1 56 56 E CB C 56 29.200 29.510 -0.310 7993 18 . 1 1 56 56 E H H 56 7.600 7.925 -0.325 7994 18 . 1 1 57 57 L N N 57 120.200 119.713 0.487 7995 18 . 1 1 57 57 L HA H 57 3.970 4.044 -0.074 7996 18 . 1 1 57 57 L C C 57 178.300 178.925 -0.625 7997 18 . 1 1 57 57 L CA C 57 57.700 57.804 -0.104 7998 18 . 1 1 57 57 L CB C 57 42.000 41.104 0.896 7999 18 . 1 1 57 57 L H H 57 7.980 8.340 -0.360 8000 18 . 1 1 58 58 A N N 58 120.600 121.912 -1.312 8001 18 . 1 1 58 58 A HA H 58 3.400 3.910 -0.510 8002 18 . 1 1 58 58 A C C 58 178.600 178.795 -0.195 8003 18 . 1 1 58 58 A CA C 58 55.200 55.428 -0.228 8004 18 . 1 1 58 58 A CB C 58 17.600 19.560 -1.960 8005 18 . 1 1 58 58 A H H 58 7.820 7.887 -0.067 8006 18 . 1 1 59 59 K N N 59 116.600 118.318 -1.718 8007 18 . 1 1 59 59 K HA H 59 3.990 3.860 0.130 8008 18 . 1 1 59 59 K C C 59 179.900 178.861 1.039 8009 18 . 1 1 59 59 K CA C 59 59.400 59.780 -0.380 8010 18 . 1 1 59 59 K CB C 59 32.000 32.462 -0.462 8011 18 . 1 1 59 59 K H H 59 7.630 7.564 0.066 8012 18 . 1 1 60 60 E N N 60 120.700 118.966 1.734 8013 18 . 1 1 60 60 E HA H 60 4.390 4.074 0.316 8014 18 . 1 1 60 60 E C C 60 178.100 179.401 -1.301 8015 18 . 1 1 60 60 E CA C 60 58.100 59.364 -1.264 8016 18 . 1 1 60 60 E CB C 60 28.800 29.745 -0.945 8017 18 . 1 1 60 60 E H H 60 7.950 8.534 -0.584 8018 18 . 1 1 61 61 A N N 61 122.400 122.832 -0.432 8019 18 . 1 1 61 61 A HA H 61 4.160 4.311 -0.151 8020 18 . 1 1 61 61 A C C 61 179.100 180.043 -0.943 8021 18 . 1 1 61 61 A CA C 61 56.000 55.012 0.988 8022 18 . 1 1 61 61 A CB C 61 17.300 18.480 -1.180 8023 18 . 1 1 61 61 A H H 61 8.300 8.499 -0.199 8024 18 . 1 1 62 62 E N N 62 115.600 117.821 -2.221 8025 18 . 1 1 62 62 E HA H 62 4.040 4.044 -0.004 8026 18 . 1 1 62 62 E C C 62 179.200 179.361 -0.161 8027 18 . 1 1 62 62 E CA C 62 59.200 59.540 -0.340 8028 18 . 1 1 62 62 E CB C 62 29.300 29.594 -0.294 8029 18 . 1 1 62 62 E H H 62 8.100 7.888 0.212 8030 18 . 1 1 63 63 R N N 63 122.800 120.519 2.281 8031 18 . 1 1 63 63 R HA H 63 4.040 4.245 -0.205 8032 18 . 1 1 63 63 R C C 63 179.100 179.028 0.072 8033 18 . 1 1 63 63 R CA C 63 59.600 58.613 0.987 8034 18 . 1 1 63 63 R CB C 63 29.800 29.912 -0.112 8035 18 . 1 1 63 63 R H H 63 8.250 7.773 0.477 8036 18 . 1 1 64 64 L N N 64 120.800 120.170 0.630 8037 18 . 1 1 64 64 L HA H 64 3.870 4.050 -0.180 8038 18 . 1 1 64 64 L C C 64 178.200 179.157 -0.957 8039 18 . 1 1 64 64 L CA C 64 57.500 58.008 -0.508 8040 18 . 1 1 64 64 L CB C 64 42.300 41.689 0.611 8041 18 . 1 1 64 64 L H H 64 8.460 8.619 -0.159 8042 18 . 1 1 65 65 A N N 65 120.200 121.907 -1.707 8043 18 . 1 1 65 65 A HA H 65 4.050 4.264 -0.214 8044 18 . 1 1 65 65 A C C 65 179.500 180.073 -0.573 8045 18 . 1 1 65 65 A CA C 65 55.200 55.934 -0.734 8046 18 . 1 1 65 65 A CB C 65 17.900 18.526 -0.626 8047 18 . 1 1 65 65 A H H 65 8.190 8.531 -0.341 8048 18 . 1 1 66 66 K N N 66 116.500 117.442 -0.942 8049 18 . 1 1 66 66 K HA H 66 4.190 4.047 0.143 8050 18 . 1 1 66 66 K C C 66 178.800 179.203 -0.403 8051 18 . 1 1 66 66 K CA C 66 58.900 59.281 -0.381 8052 18 . 1 1 66 66 K CB C 66 32.300 31.929 0.371 8053 18 . 1 1 66 66 K H H 66 7.700 8.145 -0.445 8054 18 . 1 1 67 67 E N N 67 120.200 119.638 0.562 8055 18 . 1 1 67 67 E HA H 67 3.840 3.960 -0.120 8056 18 . 1 1 67 67 E C C 67 178.000 177.967 0.033 8057 18 . 1 1 67 67 E CA C 67 59.100 59.247 -0.147 8058 18 . 1 1 67 67 E CB C 67 29.300 29.516 -0.216 8059 18 . 1 1 67 67 E H H 67 8.270 8.066 0.204 8060 18 . 1 1 68 68 F N N 68 113.400 114.362 -0.962 8061 18 . 1 1 68 68 F HA H 68 4.760 4.547 0.213 8062 18 . 1 1 68 68 F C C 68 174.400 174.928 -0.528 8063 18 . 1 1 68 68 F CA C 68 56.300 57.882 -1.582 8064 18 . 1 1 68 68 F CB C 68 39.400 39.470 -0.070 8065 18 . 1 1 68 68 F H H 68 7.800 7.379 0.421 8066 18 . 1 1 69 69 N N N 69 118.200 118.519 -0.319 8067 18 . 1 1 69 69 N HA H 69 4.510 4.443 0.067 8068 18 . 1 1 69 69 N CA C 69 54.200 53.984 0.216 8069 18 . 1 1 69 69 N CB C 69 37.000 37.140 -0.140 8070 18 . 1 1 69 69 N H H 69 7.950 8.000 -0.050 8071 18 . 1 1 70 70 I N N 70 113.900 114.527 -0.627 8072 18 . 1 1 70 70 I HA H 70 4.950 4.978 -0.028 8073 18 . 1 1 70 70 I CA C 70 59.800 58.899 0.901 8074 18 . 1 1 70 70 I CB C 70 40.000 41.780 -1.780 8075 18 . 1 1 70 70 I H H 70 8.480 7.912 0.568 8076 18 . 1 1 71 71 T N N 71 113.600 118.352 -4.752 8077 18 . 1 1 71 71 T HA H 71 4.820 5.016 -0.196 8078 18 . 1 1 71 71 T C C 71 173.500 173.680 -0.180 8079 18 . 1 1 71 71 T CA C 71 61.500 62.166 -0.666 8080 18 . 1 1 71 71 T CB C 71 71.200 70.581 0.619 8081 18 . 1 1 71 71 T H H 71 8.520 8.674 -0.154 8082 18 . 1 1 72 72 V N N 72 122.600 124.436 -1.836 8083 18 . 1 1 72 72 V HA H 72 5.330 4.997 0.333 8084 18 . 1 1 72 72 V C C 72 173.200 174.003 -0.803 8085 18 . 1 1 72 72 V CA C 72 59.200 60.221 -1.021 8086 18 . 1 1 72 72 V CB C 72 35.800 35.507 0.293 8087 18 . 1 1 72 72 V H H 72 8.720 8.644 0.076 8088 18 . 1 1 73 73 T N N 73 119.300 118.959 0.341 8089 18 . 1 1 73 73 T HA H 73 4.410 5.225 -0.815 8090 18 . 1 1 73 73 T CA C 73 60.100 59.252 0.848 8091 18 . 1 1 73 73 T CB C 73 71.800 72.266 -0.466 8092 18 . 1 1 73 73 T H H 73 8.430 8.735 -0.305 8093 18 . 1 1 74 74 Y N N 74 118.100 117.798 0.302 8094 18 . 1 1 74 74 Y HA H 74 5.530 5.557 -0.027 8095 18 . 1 1 74 74 Y CA C 74 55.900 55.643 0.257 8096 18 . 1 1 74 74 Y CB C 74 41.600 41.297 0.303 8097 18 . 1 1 74 74 Y H H 74 8.120 8.569 -0.449 8098 18 . 1 1 75 75 T N N 75 115.000 120.193 -5.193 8099 18 . 1 1 75 75 T HA H 75 4.590 4.786 -0.196 8100 18 . 1 1 75 75 T CA C 75 60.700 62.423 -1.723 8101 18 . 1 1 75 75 T CB C 75 71.700 68.832 2.868 8102 18 . 1 1 75 75 T H H 75 8.810 9.093 -0.283 8103 18 . 1 1 76 76 I N N 76 124.400 128.031 -3.631 8104 18 . 1 1 76 76 I HA H 76 4.800 4.720 0.080 8105 18 . 1 1 76 76 I C C 76 175.300 174.988 0.312 8106 18 . 1 1 76 76 I CA C 76 59.900 60.039 -0.139 8107 18 . 1 1 76 76 I CB C 76 39.500 40.380 -0.880 8108 18 . 1 1 76 76 I H H 76 8.650 9.141 -0.491 8109 18 . 1 1 77 77 R N N 77 125.900 127.553 -1.653 8110 18 . 1 1 77 77 R HA H 77 4.570 4.851 -0.281 8111 18 . 1 1 77 77 R CA C 77 55.100 55.384 -0.284 8112 18 . 1 1 77 77 R CB C 77 32.500 30.724 1.776 8113 18 . 1 1 77 77 R H H 77 8.680 8.806 -0.126 8114 18 . 1 1 78 78 L N N 78 124.400 126.538 -2.138 8115 18 . 1 1 78 78 L HA H 78 4.320 4.848 -0.528 8116 18 . 1 1 78 78 L C C 78 177.000 175.577 1.423 8117 18 . 1 1 78 78 L CA C 78 55.200 54.424 0.776 8118 18 . 1 1 78 78 L CB C 78 42.200 45.252 -3.052 8119 18 . 1 1 78 78 L H H 78 8.500 8.741 -0.241 8120 18 . 1 1 79 79 E N N 79 121.300 124.891 -3.591 8121 18 . 1 1 79 79 E HA H 79 4.150 4.448 -0.298 8122 18 . 1 1 79 79 E C C 79 173.700 176.207 -2.507 8123 18 . 1 1 79 79 E CA C 79 55.400 56.554 -1.154 8124 18 . 1 1 79 79 E CB C 79 30.100 30.306 -0.206 8125 18 . 1 1 79 79 E H H 79 8.310 8.677 -0.367 8126 18 . 1 1 80 80 H N N 80 125.300 122.321 2.979 8127 18 . 1 1 80 80 H HA H 80 4.580 5.198 -0.618 8128 18 . 1 1 80 80 H CA C 80 57.100 53.705 3.395 8129 18 . 1 1 80 80 H CB C 80 30.300 30.615 -0.315 8130 18 . 1 1 80 80 H H H 80 8.090 8.839 -0.749 8131 19 . 1 1 2 2 E N N 2 121.100 124.352 -3.252 8132 19 . 1 1 2 2 E HA H 2 5.260 5.129 0.131 8133 19 . 1 1 2 2 E C C 2 174.300 175.118 -0.818 8134 19 . 1 1 2 2 E CA C 2 54.300 54.992 -0.692 8135 19 . 1 1 2 2 E CB C 2 32.400 33.145 -0.745 8136 19 . 1 1 2 2 E H H 2 8.720 9.179 -0.459 8137 19 . 1 1 3 3 M N N 3 122.600 123.207 -0.607 8138 19 . 1 1 3 3 M HA H 3 5.120 5.210 -0.090 8139 19 . 1 1 3 3 M C C 3 172.600 174.125 -1.525 8140 19 . 1 1 3 3 M CA C 3 54.600 54.125 0.475 8141 19 . 1 1 3 3 M CB C 3 37.000 34.890 2.110 8142 19 . 1 1 3 3 M H H 3 8.990 8.903 0.087 8143 19 . 1 1 4 4 D N N 4 126.300 126.805 -0.505 8144 19 . 1 1 4 4 D HA H 4 5.650 5.180 0.470 8145 19 . 1 1 4 4 D C C 4 175.000 175.279 -0.279 8146 19 . 1 1 4 4 D CA C 4 52.600 54.037 -1.437 8147 19 . 1 1 4 4 D CB C 4 41.800 41.279 0.521 8148 19 . 1 1 4 4 D H H 4 8.810 9.317 -0.507 8149 19 . 1 1 5 5 I N N 5 124.600 125.732 -1.132 8150 19 . 1 1 5 5 I HA H 5 4.470 4.717 -0.247 8151 19 . 1 1 5 5 I C C 5 173.600 174.982 -1.382 8152 19 . 1 1 5 5 I CA C 5 60.500 60.337 0.163 8153 19 . 1 1 5 5 I CB C 5 41.100 38.792 2.308 8154 19 . 1 1 5 5 I H H 5 9.520 9.368 0.152 8155 19 . 1 1 6 6 R N N 6 127.500 127.563 -0.063 8156 19 . 1 1 6 6 R HA H 6 5.410 5.008 0.402 8157 19 . 1 1 6 6 R C C 6 175.300 174.718 0.582 8158 19 . 1 1 6 6 R CA C 6 54.400 55.094 -0.694 8159 19 . 1 1 6 6 R CB C 6 32.500 30.710 1.790 8160 19 . 1 1 6 6 R H H 6 8.970 9.323 -0.353 8161 19 . 1 1 7 7 F N N 7 125.400 124.602 0.798 8162 19 . 1 1 7 7 F HA H 7 5.720 4.962 0.758 8163 19 . 1 1 7 7 F C C 7 174.800 175.005 -0.205 8164 19 . 1 1 7 7 F CA C 7 56.000 57.850 -1.850 8165 19 . 1 1 7 7 F CB C 7 42.300 40.933 1.367 8166 19 . 1 1 7 7 F H H 7 9.530 9.050 0.480 8167 19 . 1 1 8 8 R N N 8 121.100 122.903 -1.803 8168 19 . 1 1 8 8 R HA H 8 5.700 5.356 0.344 8169 19 . 1 1 8 8 R C C 8 175.400 175.527 -0.127 8170 19 . 1 1 8 8 R CA C 8 54.500 54.879 -0.379 8171 19 . 1 1 8 8 R CB C 8 33.800 33.718 0.082 8172 19 . 1 1 8 8 R H H 8 8.770 9.408 -0.638 8173 19 . 1 1 9 9 G N N 9 111.500 112.699 -1.199 8174 19 . 1 1 9 9 G C C 9 171.200 173.720 -2.520 8175 19 . 1 1 9 9 G CA C 9 45.200 45.609 -0.409 8176 19 . 1 1 9 9 G H H 9 8.630 8.144 0.486 8177 19 . 1 1 10 10 D N N 10 117.300 120.183 -2.883 8178 19 . 1 1 10 10 D HA H 10 4.710 4.812 -0.102 8179 19 . 1 1 10 10 D C C 10 175.300 174.630 0.670 8180 19 . 1 1 10 10 D CA C 10 53.400 54.343 -0.943 8181 19 . 1 1 10 10 D CB C 10 41.400 41.467 -0.067 8182 19 . 1 1 10 10 D H H 10 8.230 8.395 -0.165 8183 19 . 1 1 11 11 D N N 11 119.000 121.306 -2.306 8184 19 . 1 1 11 11 D HA H 11 4.690 4.903 -0.213 8185 19 . 1 1 11 11 D C C 11 175.500 176.235 -0.735 8186 19 . 1 1 11 11 D CA C 11 52.600 52.615 -0.015 8187 19 . 1 1 11 11 D CB C 11 41.500 42.716 -1.216 8188 19 . 1 1 11 11 D H H 11 7.400 7.748 -0.348 8189 19 . 1 1 12 12 L N N 12 125.800 128.498 -2.698 8190 19 . 1 1 12 12 L HA H 12 3.850 4.119 -0.269 8191 19 . 1 1 12 12 L C C 12 179.100 178.747 0.353 8192 19 . 1 1 12 12 L CA C 12 57.800 58.054 -0.254 8193 19 . 1 1 12 12 L CB C 12 41.700 41.494 0.206 8194 19 . 1 1 12 12 L H H 12 8.520 8.718 -0.198 8195 19 . 1 1 13 13 E N N 13 119.800 118.971 0.829 8196 19 . 1 1 13 13 E HA H 13 3.980 4.010 -0.030 8197 19 . 1 1 13 13 E C C 13 178.600 178.980 -0.380 8198 19 . 1 1 13 13 E CA C 13 59.300 59.320 -0.020 8199 19 . 1 1 13 13 E CB C 13 29.100 29.498 -0.398 8200 19 . 1 1 13 13 E H H 13 8.140 8.415 -0.275 8201 19 . 1 1 14 14 A N N 14 122.200 122.484 -0.284 8202 19 . 1 1 14 14 A HA H 14 3.380 2.842 0.538 8203 19 . 1 1 14 14 A C C 14 179.300 178.820 0.480 8204 19 . 1 1 14 14 A CA C 14 54.400 54.218 0.182 8205 19 . 1 1 14 14 A CB C 14 18.700 17.770 0.930 8206 19 . 1 1 14 14 A H H 14 7.460 7.838 -0.378 8207 19 . 1 1 15 15 F N N 15 115.400 119.592 -4.192 8208 19 . 1 1 15 15 F HA H 15 3.850 3.770 0.080 8209 19 . 1 1 15 15 F C C 15 177.000 176.681 0.319 8210 19 . 1 1 15 15 F CA C 15 57.700 61.739 -4.039 8211 19 . 1 1 15 15 F CB C 15 37.500 39.087 -1.587 8212 19 . 1 1 15 15 F H H 15 7.380 8.027 -0.647 8213 19 . 1 1 16 16 E N N 16 118.800 118.931 -0.131 8214 19 . 1 1 16 16 E HA H 16 3.660 3.531 0.129 8215 19 . 1 1 16 16 E C C 16 178.700 178.804 -0.104 8216 19 . 1 1 16 16 E CA C 16 59.800 59.365 0.435 8217 19 . 1 1 16 16 E CB C 16 29.100 28.675 0.425 8218 19 . 1 1 16 16 E H H 16 7.990 7.949 0.041 8219 19 . 1 1 17 17 K N N 17 118.200 118.315 -0.115 8220 19 . 1 1 17 17 K HA H 17 3.780 3.958 -0.178 8221 19 . 1 1 17 17 K C C 17 179.000 179.015 -0.015 8222 19 . 1 1 17 17 K CA C 17 59.600 59.430 0.170 8223 19 . 1 1 17 17 K CB C 17 32.400 32.479 -0.079 8224 19 . 1 1 17 17 K H H 17 7.550 7.700 -0.150 8225 19 . 1 1 18 18 A N N 18 122.400 121.973 0.427 8226 19 . 1 1 18 18 A HA H 18 3.890 4.033 -0.143 8227 19 . 1 1 18 18 A C C 18 178.900 179.587 -0.687 8228 19 . 1 1 18 18 A CA C 18 54.800 54.955 -0.155 8229 19 . 1 1 18 18 A CB C 18 17.100 17.762 -0.662 8230 19 . 1 1 18 18 A H H 18 8.060 7.729 0.331 8231 19 . 1 1 19 19 L N N 19 118.700 119.026 -0.326 8232 19 . 1 1 19 19 L HA H 19 3.690 3.826 -0.136 8233 19 . 1 1 19 19 L C C 19 177.700 177.921 -0.221 8234 19 . 1 1 19 19 L CA C 19 57.900 57.189 0.711 8235 19 . 1 1 19 19 L CB C 19 41.700 41.318 0.382 8236 19 . 1 1 19 19 L H H 19 8.280 7.278 1.002 8237 19 . 1 1 20 20 K N N 20 116.600 118.620 -2.020 8238 19 . 1 1 20 20 K HA H 20 3.780 3.714 0.066 8239 19 . 1 1 20 20 K C C 20 179.700 178.171 1.529 8240 19 . 1 1 20 20 K CA C 20 60.000 59.869 0.131 8241 19 . 1 1 20 20 K CB C 20 32.400 32.197 0.203 8242 19 . 1 1 20 20 K H H 20 7.760 8.193 -0.433 8243 19 . 1 1 21 21 E N N 21 118.700 119.143 -0.443 8244 19 . 1 1 21 21 E HA H 21 4.300 4.022 0.278 8245 19 . 1 1 21 21 E C C 21 178.500 179.806 -1.306 8246 19 . 1 1 21 21 E CA C 21 58.400 59.537 -1.137 8247 19 . 1 1 21 21 E CB C 21 29.100 29.365 -0.265 8248 19 . 1 1 21 21 E H H 21 7.750 8.004 -0.254 8249 19 . 1 1 22 22 M N N 22 119.100 119.134 -0.034 8250 19 . 1 1 22 22 M HA H 22 4.390 4.225 0.165 8251 19 . 1 1 22 22 M C C 22 178.800 178.769 0.031 8252 19 . 1 1 22 22 M CA C 22 57.300 58.399 -1.099 8253 19 . 1 1 22 22 M CB C 22 31.200 33.211 -2.011 8254 19 . 1 1 22 22 M H H 22 8.300 7.799 0.501 8255 19 . 1 1 23 23 I N N 23 120.200 119.279 0.921 8256 19 . 1 1 23 23 I HA H 23 3.550 3.651 -0.101 8257 19 . 1 1 23 23 I C C 23 177.600 177.913 -0.313 8258 19 . 1 1 23 23 I CA C 23 66.100 64.952 1.148 8259 19 . 1 1 23 23 I CB C 23 37.700 37.203 0.497 8260 19 . 1 1 23 23 I H H 23 8.460 7.945 0.515 8261 19 . 1 1 24 24 R N N 24 120.200 120.954 -0.754 8262 19 . 1 1 24 24 R HA H 24 3.890 3.829 0.061 8263 19 . 1 1 24 24 R C C 24 179.400 178.846 0.554 8264 19 . 1 1 24 24 R CA C 24 59.900 59.968 -0.068 8265 19 . 1 1 24 24 R CB C 24 30.200 29.920 0.280 8266 19 . 1 1 24 24 R H H 24 7.720 8.319 -0.599 8267 19 . 1 1 25 25 Q N N 25 117.100 118.277 -1.177 8268 19 . 1 1 25 25 Q HA H 25 3.930 4.048 -0.118 8269 19 . 1 1 25 25 Q C C 25 177.600 178.545 -0.945 8270 19 . 1 1 25 25 Q CA C 25 58.000 58.628 -0.628 8271 19 . 1 1 25 25 Q CB C 25 27.800 28.460 -0.660 8272 19 . 1 1 25 25 Q H H 25 8.190 7.704 0.486 8273 19 . 1 1 26 26 A N N 26 120.300 122.554 -2.254 8274 19 . 1 1 26 26 A HA H 26 3.690 4.315 -0.625 8275 19 . 1 1 26 26 A C C 26 179.400 180.150 -0.750 8276 19 . 1 1 26 26 A CA C 26 54.200 55.163 -0.963 8277 19 . 1 1 26 26 A CB C 26 18.300 18.333 -0.033 8278 19 . 1 1 26 26 A H H 26 8.240 8.286 -0.046 8279 19 . 1 1 27 27 R N N 27 117.500 117.925 -0.425 8280 19 . 1 1 27 27 R HA H 27 4.070 4.119 -0.049 8281 19 . 1 1 27 27 R C C 27 178.900 178.656 0.244 8282 19 . 1 1 27 27 R CA C 27 58.500 59.554 -1.054 8283 19 . 1 1 27 27 R CB C 27 29.700 29.951 -0.251 8284 19 . 1 1 27 27 R H H 27 8.080 8.272 -0.192 8285 19 . 1 1 28 28 K N N 28 119.100 118.190 0.910 8286 19 . 1 1 28 28 K HA H 28 4.000 3.996 0.004 8287 19 . 1 1 28 28 K C C 28 176.900 176.821 0.079 8288 19 . 1 1 28 28 K CA C 28 58.600 58.594 0.006 8289 19 . 1 1 28 28 K CB C 28 32.100 31.938 0.162 8290 19 . 1 1 28 28 K H H 28 7.520 7.746 -0.226 8291 19 . 1 1 29 29 F N N 29 114.500 116.774 -2.274 8292 19 . 1 1 29 29 F HA H 29 4.930 4.783 0.147 8293 19 . 1 1 29 29 F C C 29 173.600 176.311 -2.711 8294 19 . 1 1 29 29 F CA C 29 55.800 57.689 -1.889 8295 19 . 1 1 29 29 F CB C 29 39.000 40.597 -1.597 8296 19 . 1 1 29 29 F H H 29 7.010 7.576 -0.566 8297 19 . 1 1 30 30 A N N 30 121.600 122.359 -0.759 8298 19 . 1 1 30 30 A HA H 30 4.130 4.462 -0.332 8299 19 . 1 1 30 30 A C C 30 176.700 177.734 -1.034 8300 19 . 1 1 30 30 A CA C 30 52.900 52.802 0.098 8301 19 . 1 1 30 30 A CB C 30 17.000 19.459 -2.459 8302 19 . 1 1 30 30 A H H 30 7.830 8.649 -0.819 8303 19 . 1 1 31 31 G N N 31 105.400 106.840 -1.440 8304 19 . 1 1 31 31 G C C 31 173.100 172.693 0.407 8305 19 . 1 1 31 31 G CA C 31 45.100 45.085 0.015 8306 19 . 1 1 31 31 G H H 31 7.950 7.996 -0.046 8307 19 . 1 1 32 32 T N N 32 115.700 116.484 -0.784 8308 19 . 1 1 32 32 T HA H 32 4.580 5.166 -0.586 8309 19 . 1 1 32 32 T C C 32 173.100 173.520 -0.420 8310 19 . 1 1 32 32 T CA C 32 61.900 61.196 0.704 8311 19 . 1 1 32 32 T CB C 32 70.500 71.652 -1.152 8312 19 . 1 1 32 32 T H H 32 8.220 8.794 -0.574 8313 19 . 1 1 33 33 V N N 33 125.300 126.386 -1.086 8314 19 . 1 1 33 33 V HA H 33 5.150 4.977 0.173 8315 19 . 1 1 33 33 V C C 33 175.300 174.586 0.714 8316 19 . 1 1 33 33 V CA C 33 60.800 60.503 0.297 8317 19 . 1 1 33 33 V CB C 33 34.300 34.195 0.105 8318 19 . 1 1 33 33 V H H 33 8.610 9.041 -0.431 8319 19 . 1 1 34 34 T N N 34 120.200 122.079 -1.879 8320 19 . 1 1 34 34 T HA H 34 4.670 5.268 -0.598 8321 19 . 1 1 34 34 T CA C 34 60.200 58.784 1.416 8322 19 . 1 1 34 34 T CB C 34 71.600 72.425 -0.825 8323 19 . 1 1 34 34 T H H 34 8.890 8.882 0.008 8324 19 . 1 1 35 35 Y N N 35 118.100 121.526 -3.426 8325 19 . 1 1 35 35 Y HA H 35 5.720 5.762 -0.042 8326 19 . 1 1 35 35 Y C C 35 174.400 173.149 1.251 8327 19 . 1 1 35 35 Y CA C 35 56.200 56.085 0.115 8328 19 . 1 1 35 35 Y CB C 35 41.800 41.846 -0.046 8329 19 . 1 1 35 35 Y H H 35 8.360 8.766 -0.406 8330 19 . 1 1 36 36 T N N 36 115.200 113.900 1.300 8331 19 . 1 1 36 36 T HA H 36 4.400 5.313 -0.913 8332 19 . 1 1 36 36 T CA C 36 60.200 60.650 -0.450 8333 19 . 1 1 36 36 T CB C 36 71.800 71.038 0.762 8334 19 . 1 1 36 36 T H H 36 9.020 9.196 -0.176 8335 19 . 1 1 37 37 L N N 37 129.300 128.075 1.225 8336 19 . 1 1 37 37 L HA H 37 5.020 5.095 -0.075 8337 19 . 1 1 37 37 L C C 37 174.900 175.242 -0.342 8338 19 . 1 1 37 37 L CA C 37 54.400 54.092 0.308 8339 19 . 1 1 37 37 L CB C 37 43.800 43.763 0.037 8340 19 . 1 1 37 37 L H H 37 8.850 9.103 -0.253 8341 19 . 1 1 38 38 D N N 38 127.200 127.279 -0.079 8342 19 . 1 1 38 38 D HA H 38 4.850 4.977 -0.127 8343 19 . 1 1 38 38 D CA C 38 53.000 52.761 0.239 8344 19 . 1 1 38 38 D CB C 38 42.300 41.982 0.318 8345 19 . 1 1 38 38 D H H 38 8.740 9.124 -0.384 8346 19 . 1 1 39 39 G N N 39 114.000 115.732 -1.732 8347 19 . 1 1 39 39 G C C 39 174.000 174.559 -0.559 8348 19 . 1 1 39 39 G CA C 39 47.400 47.272 0.128 8349 19 . 1 1 39 39 G H H 39 8.700 8.871 -0.171 8350 19 . 1 1 40 40 N N N 40 124.400 124.201 0.199 8351 19 . 1 1 40 40 N HA H 40 5.070 4.756 0.314 8352 19 . 1 1 40 40 N C C 40 173.100 173.872 -0.772 8353 19 . 1 1 40 40 N CA C 40 53.200 52.835 0.365 8354 19 . 1 1 40 40 N CB C 40 39.300 39.472 -0.172 8355 19 . 1 1 40 40 N H H 40 8.740 8.443 0.297 8356 19 . 1 1 41 41 D N N 41 118.500 119.198 -0.698 8357 19 . 1 1 41 41 D HA H 41 5.410 4.939 0.471 8358 19 . 1 1 41 41 D C C 41 173.600 174.417 -0.817 8359 19 . 1 1 41 41 D CA C 41 53.700 53.412 0.288 8360 19 . 1 1 41 41 D CB C 41 43.800 41.995 1.805 8361 19 . 1 1 41 41 D H H 41 7.980 7.906 0.074 8362 19 . 1 1 42 42 L N N 42 125.100 126.842 -1.742 8363 19 . 1 1 42 42 L HA H 42 4.960 5.117 -0.157 8364 19 . 1 1 42 42 L C C 42 173.600 175.066 -1.466 8365 19 . 1 1 42 42 L CA C 42 53.400 53.825 -0.425 8366 19 . 1 1 42 42 L CB C 42 43.700 44.352 -0.652 8367 19 . 1 1 42 42 L H H 42 8.520 9.530 -1.010 8368 19 . 1 1 43 43 E N N 43 127.800 126.749 1.051 8369 19 . 1 1 43 43 E HA H 43 5.280 4.755 0.525 8370 19 . 1 1 43 43 E C C 43 174.900 175.299 -0.399 8371 19 . 1 1 43 43 E CA C 43 54.500 56.260 -1.760 8372 19 . 1 1 43 43 E CB C 43 32.000 30.380 1.620 8373 19 . 1 1 43 43 E H H 43 8.990 9.061 -0.071 8374 19 . 1 1 44 44 I N N 44 126.300 126.611 -0.311 8375 19 . 1 1 44 44 I HA H 44 4.760 5.080 -0.320 8376 19 . 1 1 44 44 I C C 44 173.800 175.473 -1.673 8377 19 . 1 1 44 44 I CA C 44 60.000 60.117 -0.117 8378 19 . 1 1 44 44 I CB C 44 41.200 40.405 0.795 8379 19 . 1 1 44 44 I H H 44 9.590 9.156 0.434 8380 19 . 1 1 45 45 R N N 45 127.800 126.213 1.587 8381 19 . 1 1 45 45 R HA H 45 5.250 5.075 0.175 8382 19 . 1 1 45 45 R C C 45 175.300 175.143 0.157 8383 19 . 1 1 45 45 R CA C 45 55.000 54.510 0.490 8384 19 . 1 1 45 45 R CB C 45 31.700 32.129 -0.429 8385 19 . 1 1 45 45 R H H 45 9.130 9.329 -0.199 8386 19 . 1 1 46 46 I N N 46 125.800 125.558 0.242 8387 19 . 1 1 46 46 I HA H 46 5.150 4.958 0.192 8388 19 . 1 1 46 46 I C C 46 175.600 174.945 0.655 8389 19 . 1 1 46 46 I CA C 46 60.100 60.092 0.008 8390 19 . 1 1 46 46 I CB C 46 39.900 38.391 1.509 8391 19 . 1 1 46 46 I H H 46 9.180 9.101 0.079 8392 19 . 1 1 47 47 T N N 47 118.800 121.915 -3.115 8393 19 . 1 1 47 47 T HA H 47 5.010 4.747 0.263 8394 19 . 1 1 47 47 T C C 47 174.300 175.359 -1.059 8395 19 . 1 1 47 47 T CA C 47 60.100 61.459 -1.359 8396 19 . 1 1 47 47 T CB C 47 70.900 70.133 0.767 8397 19 . 1 1 47 47 T H H 47 9.020 8.933 0.087 8398 19 . 1 1 48 48 G N N 48 109.000 114.617 -5.617 8399 19 . 1 1 48 48 G C C 48 174.700 173.957 0.743 8400 19 . 1 1 48 48 G CA C 48 46.200 46.830 -0.630 8401 19 . 1 1 48 48 G H H 48 8.350 8.806 -0.456 8402 19 . 1 1 49 49 V N N 49 114.200 113.889 0.311 8403 19 . 1 1 49 49 V HA H 49 4.260 4.659 -0.399 8404 19 . 1 1 49 49 V CA C 49 58.200 58.107 0.093 8405 19 . 1 1 49 49 V CB C 49 32.500 33.960 -1.460 8406 19 . 1 1 49 49 V H H 49 7.760 7.131 0.629 8407 19 . 1 1 50 50 P HA H 50 4.580 4.663 -0.083 8408 19 . 1 1 50 50 P C C 50 177.200 177.492 -0.292 8409 19 . 1 1 50 50 P CA C 50 61.800 62.810 -1.010 8410 19 . 1 1 50 50 P CB C 50 32.500 31.583 0.917 8411 19 . 1 1 51 51 E N N 51 123.400 123.717 -0.317 8412 19 . 1 1 51 51 E HA H 51 4.000 4.011 -0.011 8413 19 . 1 1 51 51 E C C 51 178.500 178.683 -0.183 8414 19 . 1 1 51 51 E CA C 51 59.500 59.400 0.100 8415 19 . 1 1 51 51 E CB C 51 29.300 29.014 0.286 8416 19 . 1 1 51 51 E H H 51 8.890 8.612 0.278 8417 19 . 1 1 52 52 Q N N 52 115.200 118.340 -3.140 8418 19 . 1 1 52 52 Q HA H 52 4.100 4.055 0.045 8419 19 . 1 1 52 52 Q C C 52 177.300 177.271 0.029 8420 19 . 1 1 52 52 Q CA C 52 58.600 58.603 -0.003 8421 19 . 1 1 52 52 Q CB C 52 27.700 28.150 -0.450 8422 19 . 1 1 52 52 Q H H 52 8.910 8.340 0.570 8423 19 . 1 1 53 53 V N N 53 114.900 120.608 -5.708 8424 19 . 1 1 53 53 V HA H 53 4.120 3.819 0.301 8425 19 . 1 1 53 53 V C C 53 176.100 177.520 -1.420 8426 19 . 1 1 53 53 V CA C 53 62.100 65.857 -3.757 8427 19 . 1 1 53 53 V CB C 53 31.900 31.638 0.262 8428 19 . 1 1 53 53 V H H 53 7.080 7.543 -0.463 8429 19 . 1 1 54 54 R N N 54 121.500 120.790 0.710 8430 19 . 1 1 54 54 R HA H 54 3.620 3.866 -0.246 8431 19 . 1 1 54 54 R C C 54 177.100 178.101 -1.001 8432 19 . 1 1 54 54 R CA C 54 60.400 59.255 1.145 8433 19 . 1 1 54 54 R CB C 54 29.700 29.903 -0.203 8434 19 . 1 1 54 54 R H H 54 7.510 8.007 -0.497 8435 19 . 1 1 55 55 K N N 55 116.800 117.631 -0.831 8436 19 . 1 1 55 55 K HA H 55 3.890 4.008 -0.118 8437 19 . 1 1 55 55 K C C 55 176.000 178.737 -2.737 8438 19 . 1 1 55 55 K CA C 55 59.600 59.372 0.228 8439 19 . 1 1 55 55 K CB C 55 31.800 32.227 -0.427 8440 19 . 1 1 55 55 K H H 55 8.170 8.128 0.042 8441 19 . 1 1 56 56 E N N 56 120.200 119.500 0.700 8442 19 . 1 1 56 56 E HA H 56 4.050 4.043 0.007 8443 19 . 1 1 56 56 E CA C 56 59.100 59.176 -0.076 8444 19 . 1 1 56 56 E CB C 56 29.200 29.430 -0.230 8445 19 . 1 1 56 56 E H H 56 7.600 7.808 -0.208 8446 19 . 1 1 57 57 L N N 57 120.200 120.778 -0.578 8447 19 . 1 1 57 57 L HA H 57 3.970 4.034 -0.064 8448 19 . 1 1 57 57 L C C 57 178.300 178.561 -0.261 8449 19 . 1 1 57 57 L CA C 57 57.700 57.780 -0.080 8450 19 . 1 1 57 57 L CB C 57 42.000 41.870 0.130 8451 19 . 1 1 57 57 L H H 57 7.980 8.060 -0.080 8452 19 . 1 1 58 58 A N N 58 120.600 121.607 -1.007 8453 19 . 1 1 58 58 A HA H 58 3.400 3.528 -0.128 8454 19 . 1 1 58 58 A C C 58 178.600 178.770 -0.170 8455 19 . 1 1 58 58 A CA C 58 55.200 55.161 0.039 8456 19 . 1 1 58 58 A CB C 58 17.600 18.030 -0.430 8457 19 . 1 1 58 58 A H H 58 7.820 8.574 -0.754 8458 19 . 1 1 59 59 K N N 59 116.600 118.084 -1.484 8459 19 . 1 1 59 59 K HA H 59 3.990 3.879 0.111 8460 19 . 1 1 59 59 K C C 59 179.900 178.648 1.252 8461 19 . 1 1 59 59 K CA C 59 59.400 59.750 -0.350 8462 19 . 1 1 59 59 K CB C 59 32.000 32.550 -0.550 8463 19 . 1 1 59 59 K H H 59 7.630 7.906 -0.276 8464 19 . 1 1 60 60 E N N 60 120.700 119.114 1.586 8465 19 . 1 1 60 60 E HA H 60 4.390 4.072 0.318 8466 19 . 1 1 60 60 E C C 60 178.100 178.308 -0.208 8467 19 . 1 1 60 60 E CA C 60 58.100 59.036 -0.936 8468 19 . 1 1 60 60 E CB C 60 28.800 29.154 -0.354 8469 19 . 1 1 60 60 E H H 60 7.950 8.253 -0.303 8470 19 . 1 1 61 61 A N N 61 122.400 122.388 0.012 8471 19 . 1 1 61 61 A HA H 61 4.160 4.218 -0.058 8472 19 . 1 1 61 61 A C C 61 179.100 180.091 -0.991 8473 19 . 1 1 61 61 A CA C 61 56.000 55.169 0.831 8474 19 . 1 1 61 61 A CB C 61 17.300 18.076 -0.776 8475 19 . 1 1 61 61 A H H 61 8.300 8.392 -0.092 8476 19 . 1 1 62 62 E N N 62 115.600 117.574 -1.974 8477 19 . 1 1 62 62 E HA H 62 4.040 4.080 -0.040 8478 19 . 1 1 62 62 E C C 62 179.200 178.967 0.233 8479 19 . 1 1 62 62 E CA C 62 59.200 59.289 -0.089 8480 19 . 1 1 62 62 E CB C 62 29.300 29.082 0.218 8481 19 . 1 1 62 62 E H H 62 8.100 7.632 0.468 8482 19 . 1 1 63 63 R N N 63 122.800 120.903 1.897 8483 19 . 1 1 63 63 R HA H 63 4.040 4.062 -0.022 8484 19 . 1 1 63 63 R C C 63 179.100 178.802 0.298 8485 19 . 1 1 63 63 R CA C 63 59.600 58.934 0.666 8486 19 . 1 1 63 63 R CB C 63 29.800 29.833 -0.033 8487 19 . 1 1 63 63 R H H 63 8.250 7.730 0.520 8488 19 . 1 1 64 64 L N N 64 120.800 120.097 0.703 8489 19 . 1 1 64 64 L HA H 64 3.870 3.966 -0.096 8490 19 . 1 1 64 64 L C C 64 178.200 179.168 -0.968 8491 19 . 1 1 64 64 L CA C 64 57.500 58.000 -0.500 8492 19 . 1 1 64 64 L CB C 64 42.300 41.806 0.494 8493 19 . 1 1 64 64 L H H 64 8.460 8.486 -0.026 8494 19 . 1 1 65 65 A N N 65 120.200 121.415 -1.215 8495 19 . 1 1 65 65 A HA H 65 4.050 4.181 -0.131 8496 19 . 1 1 65 65 A C C 65 179.500 179.768 -0.268 8497 19 . 1 1 65 65 A CA C 65 55.200 55.685 -0.485 8498 19 . 1 1 65 65 A CB C 65 17.900 18.648 -0.748 8499 19 . 1 1 65 65 A H H 65 8.190 8.148 0.042 8500 19 . 1 1 66 66 K N N 66 116.500 117.348 -0.848 8501 19 . 1 1 66 66 K HA H 66 4.190 4.057 0.133 8502 19 . 1 1 66 66 K C C 66 178.800 179.342 -0.542 8503 19 . 1 1 66 66 K CA C 66 58.900 59.182 -0.282 8504 19 . 1 1 66 66 K CB C 66 32.300 32.116 0.184 8505 19 . 1 1 66 66 K H H 66 7.700 7.969 -0.269 8506 19 . 1 1 67 67 E N N 67 120.200 119.574 0.626 8507 19 . 1 1 67 67 E HA H 67 3.840 3.877 -0.037 8508 19 . 1 1 67 67 E C C 67 178.000 177.934 0.066 8509 19 . 1 1 67 67 E CA C 67 59.100 58.710 0.390 8510 19 . 1 1 67 67 E CB C 67 29.300 29.230 0.070 8511 19 . 1 1 67 67 E H H 67 8.270 7.813 0.457 8512 19 . 1 1 68 68 F N N 68 113.400 116.371 -2.971 8513 19 . 1 1 68 68 F HA H 68 4.760 4.584 0.176 8514 19 . 1 1 68 68 F C C 68 174.400 174.717 -0.317 8515 19 . 1 1 68 68 F CA C 68 56.300 57.911 -1.611 8516 19 . 1 1 68 68 F CB C 68 39.400 39.822 -0.422 8517 19 . 1 1 68 68 F H H 68 7.800 7.354 0.446 8518 19 . 1 1 69 69 N N N 69 118.200 113.735 4.465 8519 19 . 1 1 69 69 N HA H 69 4.510 4.365 0.145 8520 19 . 1 1 69 69 N CA C 69 54.200 54.570 -0.370 8521 19 . 1 1 69 69 N CB C 69 37.000 37.042 -0.042 8522 19 . 1 1 69 69 N H H 69 7.950 8.019 -0.069 8523 19 . 1 1 70 70 I N N 70 113.900 115.167 -1.267 8524 19 . 1 1 70 70 I HA H 70 4.950 4.751 0.199 8525 19 . 1 1 70 70 I CA C 70 59.800 59.134 0.666 8526 19 . 1 1 70 70 I CB C 70 40.000 40.490 -0.490 8527 19 . 1 1 70 70 I H H 70 8.480 7.663 0.817 8528 19 . 1 1 71 71 T N N 71 113.600 118.475 -4.875 8529 19 . 1 1 71 71 T HA H 71 4.820 5.016 -0.196 8530 19 . 1 1 71 71 T C C 71 173.500 173.892 -0.392 8531 19 . 1 1 71 71 T CA C 71 61.500 62.178 -0.678 8532 19 . 1 1 71 71 T CB C 71 71.200 70.616 0.584 8533 19 . 1 1 71 71 T H H 71 8.520 8.364 0.156 8534 19 . 1 1 72 72 V N N 72 122.600 124.136 -1.536 8535 19 . 1 1 72 72 V HA H 72 5.330 5.062 0.268 8536 19 . 1 1 72 72 V C C 72 173.200 173.902 -0.702 8537 19 . 1 1 72 72 V CA C 72 59.200 60.290 -1.090 8538 19 . 1 1 72 72 V CB C 72 35.800 35.379 0.421 8539 19 . 1 1 72 72 V H H 72 8.720 8.627 0.093 8540 19 . 1 1 73 73 T N N 73 119.300 119.421 -0.121 8541 19 . 1 1 73 73 T HA H 73 4.410 5.302 -0.892 8542 19 . 1 1 73 73 T CA C 73 60.100 59.693 0.407 8543 19 . 1 1 73 73 T CB C 73 71.800 71.507 0.293 8544 19 . 1 1 73 73 T H H 73 8.430 8.662 -0.232 8545 19 . 1 1 74 74 Y N N 74 118.100 119.273 -1.173 8546 19 . 1 1 74 74 Y HA H 74 5.530 6.189 -0.659 8547 19 . 1 1 74 74 Y CA C 74 55.900 55.404 0.496 8548 19 . 1 1 74 74 Y CB C 74 41.600 41.344 0.256 8549 19 . 1 1 74 74 Y H H 74 8.120 8.606 -0.486 8550 19 . 1 1 75 75 T N N 75 115.000 119.865 -4.865 8551 19 . 1 1 75 75 T HA H 75 4.590 4.905 -0.315 8552 19 . 1 1 75 75 T CA C 75 60.700 61.587 -0.887 8553 19 . 1 1 75 75 T CB C 75 71.700 70.751 0.949 8554 19 . 1 1 75 75 T H H 75 8.810 9.129 -0.319 8555 19 . 1 1 76 76 I N N 76 124.400 124.964 -0.564 8556 19 . 1 1 76 76 I HA H 76 4.800 4.857 -0.057 8557 19 . 1 1 76 76 I C C 76 175.300 174.825 0.475 8558 19 . 1 1 76 76 I CA C 76 59.900 60.338 -0.438 8559 19 . 1 1 76 76 I CB C 76 39.500 41.616 -2.116 8560 19 . 1 1 76 76 I H H 76 8.650 8.973 -0.323 8561 19 . 1 1 77 77 R N N 77 125.900 128.163 -2.263 8562 19 . 1 1 77 77 R HA H 77 4.570 4.658 -0.088 8563 19 . 1 1 77 77 R CA C 77 55.100 55.821 -0.721 8564 19 . 1 1 77 77 R CB C 77 32.500 30.789 1.711 8565 19 . 1 1 77 77 R H H 77 8.680 8.842 -0.162 8566 19 . 1 1 78 78 L N N 78 124.400 127.514 -3.114 8567 19 . 1 1 78 78 L HA H 78 4.320 4.954 -0.634 8568 19 . 1 1 78 78 L C C 78 177.000 174.870 2.130 8569 19 . 1 1 78 78 L CA C 78 55.200 54.022 1.178 8570 19 . 1 1 78 78 L CB C 78 42.200 44.136 -1.936 8571 19 . 1 1 78 78 L H H 78 8.500 9.006 -0.506 8572 19 . 1 1 79 79 E N N 79 121.300 126.219 -4.919 8573 19 . 1 1 79 79 E HA H 79 4.150 4.688 -0.538 8574 19 . 1 1 79 79 E C C 79 173.700 175.337 -1.637 8575 19 . 1 1 79 79 E CA C 79 55.400 55.856 -0.456 8576 19 . 1 1 79 79 E CB C 79 30.100 30.162 -0.062 8577 19 . 1 1 79 79 E H H 79 8.310 8.895 -0.585 8578 19 . 1 1 80 80 H N N 80 125.300 124.894 0.406 8579 19 . 1 1 80 80 H HA H 80 4.580 5.205 -0.625 8580 19 . 1 1 80 80 H CA C 80 57.100 54.277 2.823 8581 19 . 1 1 80 80 H CB C 80 30.300 33.453 -3.153 8582 19 . 1 1 80 80 H H H 80 8.090 8.742 -0.652 8583 20 . 1 1 2 2 E N N 2 121.100 125.261 -4.161 8584 20 . 1 1 2 2 E HA H 2 5.260 5.317 -0.057 8585 20 . 1 1 2 2 E C C 2 174.300 175.370 -1.070 8586 20 . 1 1 2 2 E CA C 2 54.300 54.742 -0.442 8587 20 . 1 1 2 2 E CB C 2 32.400 33.593 -1.193 8588 20 . 1 1 2 2 E H H 2 8.720 8.716 0.004 8589 20 . 1 1 3 3 M N N 3 122.600 119.590 3.010 8590 20 . 1 1 3 3 M HA H 3 5.120 5.434 -0.314 8591 20 . 1 1 3 3 M C C 3 172.600 174.083 -1.483 8592 20 . 1 1 3 3 M CA C 3 54.600 53.528 1.072 8593 20 . 1 1 3 3 M CB C 3 37.000 35.135 1.865 8594 20 . 1 1 3 3 M H H 3 8.990 8.982 0.008 8595 20 . 1 1 4 4 D N N 4 126.300 124.440 1.860 8596 20 . 1 1 4 4 D HA H 4 5.650 5.154 0.496 8597 20 . 1 1 4 4 D C C 4 175.000 175.540 -0.540 8598 20 . 1 1 4 4 D CA C 4 52.600 54.304 -1.704 8599 20 . 1 1 4 4 D CB C 4 41.800 41.834 -0.034 8600 20 . 1 1 4 4 D H H 4 8.810 9.005 -0.195 8601 20 . 1 1 5 5 I N N 5 124.600 123.757 0.843 8602 20 . 1 1 5 5 I HA H 5 4.470 4.859 -0.389 8603 20 . 1 1 5 5 I C C 5 173.600 174.932 -1.332 8604 20 . 1 1 5 5 I CA C 5 60.500 60.172 0.328 8605 20 . 1 1 5 5 I CB C 5 41.100 41.757 -0.657 8606 20 . 1 1 5 5 I H H 5 9.520 9.164 0.356 8607 20 . 1 1 6 6 R N N 6 127.500 126.115 1.385 8608 20 . 1 1 6 6 R HA H 6 5.410 5.452 -0.042 8609 20 . 1 1 6 6 R C C 6 175.300 175.111 0.189 8610 20 . 1 1 6 6 R CA C 6 54.400 54.582 -0.182 8611 20 . 1 1 6 6 R CB C 6 32.500 32.381 0.119 8612 20 . 1 1 6 6 R H H 6 8.970 8.999 -0.029 8613 20 . 1 1 7 7 F N N 7 125.400 123.439 1.961 8614 20 . 1 1 7 7 F HA H 7 5.720 5.095 0.625 8615 20 . 1 1 7 7 F C C 7 174.800 175.192 -0.392 8616 20 . 1 1 7 7 F CA C 7 56.000 57.282 -1.282 8617 20 . 1 1 7 7 F CB C 7 42.300 41.247 1.053 8618 20 . 1 1 7 7 F H H 7 9.530 8.739 0.791 8619 20 . 1 1 8 8 R N N 8 121.100 122.305 -1.205 8620 20 . 1 1 8 8 R HA H 8 5.700 5.855 -0.155 8621 20 . 1 1 8 8 R C C 8 175.400 175.471 -0.071 8622 20 . 1 1 8 8 R CA C 8 54.500 55.183 -0.683 8623 20 . 1 1 8 8 R CB C 8 33.800 33.878 -0.078 8624 20 . 1 1 8 8 R H H 8 8.770 9.321 -0.551 8625 20 . 1 1 9 9 G N N 9 111.500 112.491 -0.991 8626 20 . 1 1 9 9 G C C 9 171.200 173.622 -2.422 8627 20 . 1 1 9 9 G CA C 9 45.200 45.692 -0.492 8628 20 . 1 1 9 9 G H H 9 8.630 8.294 0.336 8629 20 . 1 1 10 10 D N N 10 117.300 119.381 -2.081 8630 20 . 1 1 10 10 D HA H 10 4.710 4.727 -0.017 8631 20 . 1 1 10 10 D C C 10 175.300 176.666 -1.366 8632 20 . 1 1 10 10 D CA C 10 53.400 55.781 -2.381 8633 20 . 1 1 10 10 D CB C 10 41.400 42.140 -0.740 8634 20 . 1 1 10 10 D H H 10 8.230 8.686 -0.456 8635 20 . 1 1 11 11 D N N 11 119.000 118.326 0.674 8636 20 . 1 1 11 11 D HA H 11 4.690 4.550 0.140 8637 20 . 1 1 11 11 D C C 11 175.500 176.516 -1.016 8638 20 . 1 1 11 11 D CA C 11 52.600 54.440 -1.840 8639 20 . 1 1 11 11 D CB C 11 41.500 41.248 0.252 8640 20 . 1 1 11 11 D H H 11 7.400 7.556 -0.156 8641 20 . 1 1 12 12 L N N 12 125.800 127.885 -2.085 8642 20 . 1 1 12 12 L HA H 12 3.850 4.291 -0.441 8643 20 . 1 1 12 12 L C C 12 179.100 178.552 0.548 8644 20 . 1 1 12 12 L CA C 12 57.800 58.969 -1.169 8645 20 . 1 1 12 12 L CB C 12 41.700 41.401 0.299 8646 20 . 1 1 12 12 L H H 12 8.520 8.697 -0.177 8647 20 . 1 1 13 13 E N N 13 119.800 117.924 1.876 8648 20 . 1 1 13 13 E HA H 13 3.980 4.000 -0.020 8649 20 . 1 1 13 13 E C C 13 178.600 179.160 -0.560 8650 20 . 1 1 13 13 E CA C 13 59.300 59.322 -0.022 8651 20 . 1 1 13 13 E CB C 13 29.100 29.077 0.023 8652 20 . 1 1 13 13 E H H 13 8.140 8.270 -0.130 8653 20 . 1 1 14 14 A N N 14 122.200 122.421 -0.221 8654 20 . 1 1 14 14 A HA H 14 3.380 3.256 0.124 8655 20 . 1 1 14 14 A C C 14 179.300 179.210 0.090 8656 20 . 1 1 14 14 A CA C 14 54.400 54.259 0.141 8657 20 . 1 1 14 14 A CB C 14 18.700 17.653 1.047 8658 20 . 1 1 14 14 A H H 14 7.460 7.491 -0.031 8659 20 . 1 1 15 15 F N N 15 115.400 115.791 -0.391 8660 20 . 1 1 15 15 F HA H 15 3.850 4.020 -0.170 8661 20 . 1 1 15 15 F C C 15 177.000 178.380 -1.380 8662 20 . 1 1 15 15 F CA C 15 57.700 60.919 -3.219 8663 20 . 1 1 15 15 F CB C 15 37.500 38.752 -1.252 8664 20 . 1 1 15 15 F H H 15 7.380 7.413 -0.033 8665 20 . 1 1 16 16 E N N 16 118.800 117.759 1.041 8666 20 . 1 1 16 16 E HA H 16 3.660 3.942 -0.282 8667 20 . 1 1 16 16 E C C 16 178.700 178.642 0.058 8668 20 . 1 1 16 16 E CA C 16 59.800 59.012 0.788 8669 20 . 1 1 16 16 E CB C 16 29.100 29.450 -0.350 8670 20 . 1 1 16 16 E H H 16 7.990 8.310 -0.320 8671 20 . 1 1 17 17 K N N 17 118.200 119.510 -1.310 8672 20 . 1 1 17 17 K HA H 17 3.780 3.926 -0.146 8673 20 . 1 1 17 17 K C C 17 179.000 178.815 0.185 8674 20 . 1 1 17 17 K CA C 17 59.600 59.208 0.392 8675 20 . 1 1 17 17 K CB C 17 32.400 32.079 0.321 8676 20 . 1 1 17 17 K H H 17 7.550 8.041 -0.491 8677 20 . 1 1 18 18 A N N 18 122.400 121.813 0.587 8678 20 . 1 1 18 18 A HA H 18 3.890 3.987 -0.097 8679 20 . 1 1 18 18 A C C 18 178.900 180.290 -1.390 8680 20 . 1 1 18 18 A CA C 18 54.800 54.735 0.065 8681 20 . 1 1 18 18 A CB C 18 17.100 17.671 -0.571 8682 20 . 1 1 18 18 A H H 18 8.060 7.139 0.921 8683 20 . 1 1 19 19 L N N 19 118.700 119.431 -0.731 8684 20 . 1 1 19 19 L HA H 19 3.690 3.985 -0.295 8685 20 . 1 1 19 19 L C C 19 177.700 178.234 -0.534 8686 20 . 1 1 19 19 L CA C 19 57.900 57.493 0.407 8687 20 . 1 1 19 19 L CB C 19 41.700 41.446 0.254 8688 20 . 1 1 19 19 L H H 19 8.280 7.937 0.343 8689 20 . 1 1 20 20 K N N 20 116.600 118.794 -2.194 8690 20 . 1 1 20 20 K HA H 20 3.780 3.800 -0.020 8691 20 . 1 1 20 20 K C C 20 179.700 178.691 1.009 8692 20 . 1 1 20 20 K CA C 20 60.000 59.894 0.106 8693 20 . 1 1 20 20 K CB C 20 32.400 32.183 0.217 8694 20 . 1 1 20 20 K H H 20 7.760 8.321 -0.561 8695 20 . 1 1 21 21 E N N 21 118.700 119.323 -0.623 8696 20 . 1 1 21 21 E HA H 21 4.300 4.057 0.243 8697 20 . 1 1 21 21 E C C 21 178.500 179.873 -1.373 8698 20 . 1 1 21 21 E CA C 21 58.400 59.542 -1.142 8699 20 . 1 1 21 21 E CB C 21 29.100 29.531 -0.431 8700 20 . 1 1 21 21 E H H 21 7.750 7.893 -0.143 8701 20 . 1 1 22 22 M N N 22 119.100 119.339 -0.239 8702 20 . 1 1 22 22 M HA H 22 4.390 4.193 0.197 8703 20 . 1 1 22 22 M C C 22 178.800 178.669 0.131 8704 20 . 1 1 22 22 M CA C 22 57.300 58.408 -1.108 8705 20 . 1 1 22 22 M CB C 22 31.200 32.890 -1.690 8706 20 . 1 1 22 22 M H H 22 8.300 8.027 0.273 8707 20 . 1 1 23 23 I N N 23 120.200 119.178 1.022 8708 20 . 1 1 23 23 I HA H 23 3.550 3.616 -0.066 8709 20 . 1 1 23 23 I C C 23 177.600 177.936 -0.336 8710 20 . 1 1 23 23 I CA C 23 66.100 65.097 1.003 8711 20 . 1 1 23 23 I CB C 23 37.700 37.760 -0.060 8712 20 . 1 1 23 23 I H H 23 8.460 8.293 0.167 8713 20 . 1 1 24 24 R N N 24 120.200 120.619 -0.419 8714 20 . 1 1 24 24 R HA H 24 3.890 3.931 -0.041 8715 20 . 1 1 24 24 R C C 24 179.400 178.919 0.481 8716 20 . 1 1 24 24 R CA C 24 59.900 59.879 0.021 8717 20 . 1 1 24 24 R CB C 24 30.200 30.091 0.109 8718 20 . 1 1 24 24 R H H 24 7.720 8.353 -0.633 8719 20 . 1 1 25 25 Q N N 25 117.100 118.525 -1.425 8720 20 . 1 1 25 25 Q HA H 25 3.930 4.096 -0.166 8721 20 . 1 1 25 25 Q C C 25 177.600 178.412 -0.812 8722 20 . 1 1 25 25 Q CA C 25 58.000 58.702 -0.702 8723 20 . 1 1 25 25 Q CB C 25 27.800 28.360 -0.560 8724 20 . 1 1 25 25 Q H H 25 8.190 8.035 0.155 8725 20 . 1 1 26 26 A N N 26 120.300 122.732 -2.432 8726 20 . 1 1 26 26 A HA H 26 3.690 4.174 -0.484 8727 20 . 1 1 26 26 A C C 26 179.400 179.821 -0.421 8728 20 . 1 1 26 26 A CA C 26 54.200 55.173 -0.973 8729 20 . 1 1 26 26 A CB C 26 18.300 18.335 -0.035 8730 20 . 1 1 26 26 A H H 26 8.240 8.401 -0.161 8731 20 . 1 1 27 27 R N N 27 117.500 117.568 -0.068 8732 20 . 1 1 27 27 R HA H 27 4.070 4.127 -0.057 8733 20 . 1 1 27 27 R C C 27 178.900 179.290 -0.390 8734 20 . 1 1 27 27 R CA C 27 58.500 59.345 -0.845 8735 20 . 1 1 27 27 R CB C 27 29.700 29.936 -0.236 8736 20 . 1 1 27 27 R H H 27 8.080 8.082 -0.002 8737 20 . 1 1 28 28 K N N 28 119.100 119.263 -0.163 8738 20 . 1 1 28 28 K HA H 28 4.000 3.877 0.123 8739 20 . 1 1 28 28 K C C 28 176.900 175.329 1.571 8740 20 . 1 1 28 28 K CA C 28 58.600 58.547 0.053 8741 20 . 1 1 28 28 K CB C 28 32.100 32.179 -0.079 8742 20 . 1 1 28 28 K H H 28 7.520 7.483 0.037 8743 20 . 1 1 29 29 F N N 29 114.500 116.182 -1.682 8744 20 . 1 1 29 29 F HA H 29 4.930 5.121 -0.191 8745 20 . 1 1 29 29 F C C 29 173.600 175.068 -1.468 8746 20 . 1 1 29 29 F CA C 29 55.800 56.984 -1.184 8747 20 . 1 1 29 29 F CB C 29 39.000 42.662 -3.662 8748 20 . 1 1 29 29 F H H 29 7.010 7.722 -0.712 8749 20 . 1 1 30 30 A N N 30 121.600 124.173 -2.573 8750 20 . 1 1 30 30 A HA H 30 4.130 4.544 -0.414 8751 20 . 1 1 30 30 A C C 30 176.700 177.016 -0.316 8752 20 . 1 1 30 30 A CA C 30 52.900 51.564 1.336 8753 20 . 1 1 30 30 A CB C 30 17.000 18.340 -1.340 8754 20 . 1 1 30 30 A H H 30 7.830 8.583 -0.753 8755 20 . 1 1 31 31 G N N 31 105.400 109.401 -4.001 8756 20 . 1 1 31 31 G C C 31 173.100 171.777 1.323 8757 20 . 1 1 31 31 G CA C 31 45.100 44.798 0.302 8758 20 . 1 1 31 31 G H H 31 7.950 8.195 -0.245 8759 20 . 1 1 32 32 T N N 32 115.700 116.028 -0.328 8760 20 . 1 1 32 32 T HA H 32 4.580 5.138 -0.558 8761 20 . 1 1 32 32 T C C 32 173.100 173.542 -0.442 8762 20 . 1 1 32 32 T CA C 32 61.900 61.601 0.299 8763 20 . 1 1 32 32 T CB C 32 70.500 70.411 0.089 8764 20 . 1 1 32 32 T H H 32 8.220 8.600 -0.380 8765 20 . 1 1 33 33 V N N 33 125.300 127.613 -2.313 8766 20 . 1 1 33 33 V HA H 33 5.150 4.841 0.309 8767 20 . 1 1 33 33 V C C 33 175.300 175.232 0.068 8768 20 . 1 1 33 33 V CA C 33 60.800 61.019 -0.219 8769 20 . 1 1 33 33 V CB C 33 34.300 32.806 1.494 8770 20 . 1 1 33 33 V H H 33 8.610 9.067 -0.457 8771 20 . 1 1 34 34 T N N 34 120.200 119.725 0.475 8772 20 . 1 1 34 34 T HA H 34 4.670 5.241 -0.571 8773 20 . 1 1 34 34 T CA C 34 60.200 60.652 -0.452 8774 20 . 1 1 34 34 T CB C 34 71.600 70.353 1.247 8775 20 . 1 1 34 34 T H H 34 8.890 8.990 -0.100 8776 20 . 1 1 35 35 Y N N 35 118.100 119.243 -1.143 8777 20 . 1 1 35 35 Y HA H 35 5.720 6.235 -0.515 8778 20 . 1 1 35 35 Y C C 35 174.400 172.768 1.632 8779 20 . 1 1 35 35 Y CA C 35 56.200 55.830 0.370 8780 20 . 1 1 35 35 Y CB C 35 41.800 42.560 -0.760 8781 20 . 1 1 35 35 Y H H 35 8.360 8.608 -0.248 8782 20 . 1 1 36 36 T N N 36 115.200 115.224 -0.024 8783 20 . 1 1 36 36 T HA H 36 4.400 4.996 -0.596 8784 20 . 1 1 36 36 T CA C 36 60.200 60.197 0.003 8785 20 . 1 1 36 36 T CB C 36 71.800 71.443 0.357 8786 20 . 1 1 36 36 T H H 36 9.020 9.005 0.015 8787 20 . 1 1 37 37 L N N 37 129.300 130.186 -0.886 8788 20 . 1 1 37 37 L HA H 37 5.020 4.835 0.185 8789 20 . 1 1 37 37 L C C 37 174.900 175.028 -0.128 8790 20 . 1 1 37 37 L CA C 37 54.400 53.925 0.475 8791 20 . 1 1 37 37 L CB C 37 43.800 43.788 0.012 8792 20 . 1 1 37 37 L H H 37 8.850 8.989 -0.139 8793 20 . 1 1 38 38 D N N 38 127.200 126.563 0.637 8794 20 . 1 1 38 38 D HA H 38 4.850 4.901 -0.051 8795 20 . 1 1 38 38 D CA C 38 53.000 52.690 0.310 8796 20 . 1 1 38 38 D CB C 38 42.300 42.543 -0.243 8797 20 . 1 1 38 38 D H H 38 8.740 8.925 -0.185 8798 20 . 1 1 39 39 G N N 39 114.000 116.503 -2.503 8799 20 . 1 1 39 39 G C C 39 174.000 174.684 -0.684 8800 20 . 1 1 39 39 G CA C 39 47.400 47.251 0.149 8801 20 . 1 1 39 39 G H H 39 8.700 8.966 -0.266 8802 20 . 1 1 40 40 N N N 40 124.400 124.342 0.058 8803 20 . 1 1 40 40 N HA H 40 5.070 4.757 0.313 8804 20 . 1 1 40 40 N C C 40 173.100 173.578 -0.478 8805 20 . 1 1 40 40 N CA C 40 53.200 52.750 0.450 8806 20 . 1 1 40 40 N CB C 40 39.300 39.659 -0.359 8807 20 . 1 1 40 40 N H H 40 8.740 8.671 0.069 8808 20 . 1 1 41 41 D N N 41 118.500 118.136 0.364 8809 20 . 1 1 41 41 D HA H 41 5.410 5.486 -0.076 8810 20 . 1 1 41 41 D C C 41 173.600 174.405 -0.805 8811 20 . 1 1 41 41 D CA C 41 53.700 52.696 1.004 8812 20 . 1 1 41 41 D CB C 41 43.800 44.095 -0.295 8813 20 . 1 1 41 41 D H H 41 7.980 7.864 0.116 8814 20 . 1 1 42 42 L N N 42 125.100 125.988 -0.888 8815 20 . 1 1 42 42 L HA H 42 4.960 5.043 -0.083 8816 20 . 1 1 42 42 L C C 42 173.600 175.490 -1.890 8817 20 . 1 1 42 42 L CA C 42 53.400 53.572 -0.172 8818 20 . 1 1 42 42 L CB C 42 43.700 44.619 -0.919 8819 20 . 1 1 42 42 L H H 42 8.520 9.534 -1.014 8820 20 . 1 1 43 43 E N N 43 127.800 127.850 -0.050 8821 20 . 1 1 43 43 E HA H 43 5.280 4.730 0.550 8822 20 . 1 1 43 43 E C C 43 174.900 175.390 -0.490 8823 20 . 1 1 43 43 E CA C 43 54.500 56.068 -1.568 8824 20 . 1 1 43 43 E CB C 43 32.000 30.334 1.666 8825 20 . 1 1 43 43 E H H 43 8.990 9.092 -0.102 8826 20 . 1 1 44 44 I N N 44 126.300 128.043 -1.743 8827 20 . 1 1 44 44 I HA H 44 4.760 5.112 -0.352 8828 20 . 1 1 44 44 I C C 44 173.800 174.703 -0.903 8829 20 . 1 1 44 44 I CA C 44 60.000 60.210 -0.210 8830 20 . 1 1 44 44 I CB C 44 41.200 41.145 0.055 8831 20 . 1 1 44 44 I H H 44 9.590 9.126 0.464 8832 20 . 1 1 45 45 R N N 45 127.800 128.867 -1.067 8833 20 . 1 1 45 45 R HA H 45 5.250 5.409 -0.159 8834 20 . 1 1 45 45 R C C 45 175.300 174.522 0.778 8835 20 . 1 1 45 45 R CA C 45 55.000 54.481 0.519 8836 20 . 1 1 45 45 R CB C 45 31.700 33.642 -1.942 8837 20 . 1 1 45 45 R H H 45 9.130 9.871 -0.741 8838 20 . 1 1 46 46 I N N 46 125.800 127.787 -1.987 8839 20 . 1 1 46 46 I HA H 46 5.150 5.025 0.125 8840 20 . 1 1 46 46 I C C 46 175.600 174.806 0.794 8841 20 . 1 1 46 46 I CA C 46 60.100 59.976 0.124 8842 20 . 1 1 46 46 I CB C 46 39.900 39.532 0.368 8843 20 . 1 1 46 46 I H H 46 9.180 8.892 0.288 8844 20 . 1 1 47 47 T N N 47 118.800 121.097 -2.297 8845 20 . 1 1 47 47 T HA H 47 5.010 4.773 0.237 8846 20 . 1 1 47 47 T C C 47 174.300 175.566 -1.266 8847 20 . 1 1 47 47 T CA C 47 60.100 60.871 -0.771 8848 20 . 1 1 47 47 T CB C 47 70.900 71.135 -0.235 8849 20 . 1 1 47 47 T H H 47 9.020 9.061 -0.041 8850 20 . 1 1 48 48 G N N 48 109.000 114.533 -5.533 8851 20 . 1 1 48 48 G C C 48 174.700 174.201 0.499 8852 20 . 1 1 48 48 G CA C 48 46.200 45.818 0.382 8853 20 . 1 1 48 48 G H H 48 8.350 8.698 -0.348 8854 20 . 1 1 49 49 V N N 49 114.200 118.238 -4.038 8855 20 . 1 1 49 49 V HA H 49 4.260 4.150 0.110 8856 20 . 1 1 49 49 V CA C 49 58.200 60.064 -1.864 8857 20 . 1 1 49 49 V CB C 49 32.500 32.044 0.456 8858 20 . 1 1 49 49 V H H 49 7.760 7.186 0.574 8859 20 . 1 1 50 50 P HA H 50 4.580 4.597 -0.017 8860 20 . 1 1 50 50 P C C 50 177.200 177.698 -0.498 8861 20 . 1 1 50 50 P CA C 50 61.800 62.395 -0.595 8862 20 . 1 1 50 50 P CB C 50 32.500 32.379 0.121 8863 20 . 1 1 51 51 E N N 51 123.400 124.124 -0.724 8864 20 . 1 1 51 51 E HA H 51 4.000 3.879 0.121 8865 20 . 1 1 51 51 E C C 51 178.500 178.225 0.275 8866 20 . 1 1 51 51 E CA C 51 59.500 59.650 -0.150 8867 20 . 1 1 51 51 E CB C 51 29.300 29.379 -0.079 8868 20 . 1 1 51 51 E H H 51 8.890 8.986 -0.096 8869 20 . 1 1 52 52 Q N N 52 115.200 117.030 -1.830 8870 20 . 1 1 52 52 Q HA H 52 4.100 4.083 0.017 8871 20 . 1 1 52 52 Q C C 52 177.300 177.394 -0.094 8872 20 . 1 1 52 52 Q CA C 52 58.600 58.068 0.532 8873 20 . 1 1 52 52 Q CB C 52 27.700 28.015 -0.315 8874 20 . 1 1 52 52 Q H H 52 8.910 8.462 0.448 8875 20 . 1 1 53 53 V N N 53 114.900 120.123 -5.223 8876 20 . 1 1 53 53 V HA H 53 4.120 3.883 0.237 8877 20 . 1 1 53 53 V C C 53 176.100 177.541 -1.441 8878 20 . 1 1 53 53 V CA C 53 62.100 65.479 -3.379 8879 20 . 1 1 53 53 V CB C 53 31.900 31.711 0.189 8880 20 . 1 1 53 53 V H H 53 7.080 7.278 -0.198 8881 20 . 1 1 54 54 R N N 54 121.500 120.615 0.885 8882 20 . 1 1 54 54 R HA H 54 3.620 3.900 -0.280 8883 20 . 1 1 54 54 R C C 54 177.100 178.142 -1.042 8884 20 . 1 1 54 54 R CA C 54 60.400 59.787 0.613 8885 20 . 1 1 54 54 R CB C 54 29.700 29.851 -0.151 8886 20 . 1 1 54 54 R H H 54 7.510 8.075 -0.565 8887 20 . 1 1 55 55 K N N 55 116.800 117.576 -0.776 8888 20 . 1 1 55 55 K HA H 55 3.890 4.028 -0.138 8889 20 . 1 1 55 55 K C C 55 176.000 178.721 -2.721 8890 20 . 1 1 55 55 K CA C 55 59.600 59.329 0.271 8891 20 . 1 1 55 55 K CB C 55 31.800 32.309 -0.509 8892 20 . 1 1 55 55 K H H 55 8.170 7.668 0.502 8893 20 . 1 1 56 56 E N N 56 120.200 119.524 0.676 8894 20 . 1 1 56 56 E HA H 56 4.050 4.089 -0.039 8895 20 . 1 1 56 56 E CA C 56 59.100 58.807 0.293 8896 20 . 1 1 56 56 E CB C 56 29.200 30.064 -0.864 8897 20 . 1 1 56 56 E H H 56 7.600 7.859 -0.259 8898 20 . 1 1 57 57 L N N 57 120.200 120.315 -0.115 8899 20 . 1 1 57 57 L HA H 57 3.970 3.974 -0.004 8900 20 . 1 1 57 57 L C C 57 178.300 178.619 -0.319 8901 20 . 1 1 57 57 L CA C 57 57.700 57.936 -0.236 8902 20 . 1 1 57 57 L CB C 57 42.000 41.778 0.222 8903 20 . 1 1 57 57 L H H 57 7.980 8.309 -0.329 8904 20 . 1 1 58 58 A N N 58 120.600 121.754 -1.154 8905 20 . 1 1 58 58 A HA H 58 3.400 3.936 -0.536 8906 20 . 1 1 58 58 A C C 58 178.600 178.889 -0.289 8907 20 . 1 1 58 58 A CA C 58 55.200 55.416 -0.216 8908 20 . 1 1 58 58 A CB C 58 17.600 18.560 -0.960 8909 20 . 1 1 58 58 A H H 58 7.820 8.539 -0.719 8910 20 . 1 1 59 59 K N N 59 116.600 118.070 -1.470 8911 20 . 1 1 59 59 K HA H 59 3.990 3.875 0.115 8912 20 . 1 1 59 59 K C C 59 179.900 178.790 1.110 8913 20 . 1 1 59 59 K CA C 59 59.400 59.766 -0.366 8914 20 . 1 1 59 59 K CB C 59 32.000 32.508 -0.508 8915 20 . 1 1 59 59 K H H 59 7.630 7.778 -0.148 8916 20 . 1 1 60 60 E N N 60 120.700 118.965 1.735 8917 20 . 1 1 60 60 E HA H 60 4.390 4.035 0.355 8918 20 . 1 1 60 60 E C C 60 178.100 178.531 -0.431 8919 20 . 1 1 60 60 E CA C 60 58.100 59.576 -1.476 8920 20 . 1 1 60 60 E CB C 60 28.800 29.235 -0.435 8921 20 . 1 1 60 60 E H H 60 7.950 8.577 -0.627 8922 20 . 1 1 61 61 A N N 61 122.400 121.961 0.439 8923 20 . 1 1 61 61 A HA H 61 4.160 4.377 -0.217 8924 20 . 1 1 61 61 A C C 61 179.100 180.177 -1.077 8925 20 . 1 1 61 61 A CA C 61 56.000 54.981 1.019 8926 20 . 1 1 61 61 A CB C 61 17.300 18.304 -1.004 8927 20 . 1 1 61 61 A H H 61 8.300 8.375 -0.075 8928 20 . 1 1 62 62 E N N 62 115.600 117.892 -2.292 8929 20 . 1 1 62 62 E HA H 62 4.040 4.019 0.021 8930 20 . 1 1 62 62 E C C 62 179.200 179.353 -0.153 8931 20 . 1 1 62 62 E CA C 62 59.200 59.603 -0.403 8932 20 . 1 1 62 62 E CB C 62 29.300 29.412 -0.112 8933 20 . 1 1 62 62 E H H 62 8.100 7.935 0.165 8934 20 . 1 1 63 63 R N N 63 122.800 120.352 2.448 8935 20 . 1 1 63 63 R HA H 63 4.040 4.184 -0.144 8936 20 . 1 1 63 63 R C C 63 179.100 179.024 0.076 8937 20 . 1 1 63 63 R CA C 63 59.600 58.877 0.723 8938 20 . 1 1 63 63 R CB C 63 29.800 30.070 -0.270 8939 20 . 1 1 63 63 R H H 63 8.250 7.737 0.513 8940 20 . 1 1 64 64 L N N 64 120.800 120.229 0.571 8941 20 . 1 1 64 64 L HA H 64 3.870 3.982 -0.112 8942 20 . 1 1 64 64 L C C 64 178.200 179.183 -0.983 8943 20 . 1 1 64 64 L CA C 64 57.500 58.016 -0.516 8944 20 . 1 1 64 64 L CB C 64 42.300 41.760 0.540 8945 20 . 1 1 64 64 L H H 64 8.460 8.646 -0.186 8946 20 . 1 1 65 65 A N N 65 120.200 121.309 -1.109 8947 20 . 1 1 65 65 A HA H 65 4.050 4.362 -0.312 8948 20 . 1 1 65 65 A C C 65 179.500 180.179 -0.679 8949 20 . 1 1 65 65 A CA C 65 55.200 55.974 -0.774 8950 20 . 1 1 65 65 A CB C 65 17.900 18.432 -0.532 8951 20 . 1 1 65 65 A H H 65 8.190 8.803 -0.613 8952 20 . 1 1 66 66 K N N 66 116.500 117.885 -1.385 8953 20 . 1 1 66 66 K HA H 66 4.190 4.073 0.117 8954 20 . 1 1 66 66 K C C 66 178.800 179.022 -0.222 8955 20 . 1 1 66 66 K CA C 66 58.900 59.624 -0.724 8956 20 . 1 1 66 66 K CB C 66 32.300 32.134 0.166 8957 20 . 1 1 66 66 K H H 66 7.700 8.258 -0.558 8958 20 . 1 1 67 67 E N N 67 120.200 119.409 0.791 8959 20 . 1 1 67 67 E HA H 67 3.840 3.932 -0.092 8960 20 . 1 1 67 67 E C C 67 178.000 177.980 0.020 8961 20 . 1 1 67 67 E CA C 67 59.100 59.223 -0.123 8962 20 . 1 1 67 67 E CB C 67 29.300 29.269 0.031 8963 20 . 1 1 67 67 E H H 67 8.270 8.160 0.110 8964 20 . 1 1 68 68 F N N 68 113.400 115.020 -1.620 8965 20 . 1 1 68 68 F HA H 68 4.760 4.525 0.235 8966 20 . 1 1 68 68 F C C 68 174.400 174.814 -0.414 8967 20 . 1 1 68 68 F CA C 68 56.300 57.691 -1.391 8968 20 . 1 1 68 68 F CB C 68 39.400 39.512 -0.112 8969 20 . 1 1 68 68 F H H 68 7.800 7.640 0.160 8970 20 . 1 1 69 69 N N N 69 118.200 117.752 0.448 8971 20 . 1 1 69 69 N HA H 69 4.510 4.321 0.189 8972 20 . 1 1 69 69 N CA C 69 54.200 54.304 -0.104 8973 20 . 1 1 69 69 N CB C 69 37.000 37.526 -0.526 8974 20 . 1 1 69 69 N H H 69 7.950 8.156 -0.206 8975 20 . 1 1 70 70 I N N 70 113.900 114.308 -0.408 8976 20 . 1 1 70 70 I HA H 70 4.950 4.822 0.128 8977 20 . 1 1 70 70 I CA C 70 59.800 59.158 0.642 8978 20 . 1 1 70 70 I CB C 70 40.000 40.831 -0.831 8979 20 . 1 1 70 70 I H H 70 8.480 8.038 0.442 8980 20 . 1 1 71 71 T N N 71 113.600 118.693 -5.093 8981 20 . 1 1 71 71 T HA H 71 4.820 4.960 -0.140 8982 20 . 1 1 71 71 T C C 71 173.500 173.322 0.178 8983 20 . 1 1 71 71 T CA C 71 61.500 62.162 -0.662 8984 20 . 1 1 71 71 T CB C 71 71.200 70.346 0.854 8985 20 . 1 1 71 71 T H H 71 8.520 8.852 -0.332 8986 20 . 1 1 72 72 V N N 72 122.600 126.599 -3.999 8987 20 . 1 1 72 72 V HA H 72 5.330 5.273 0.057 8988 20 . 1 1 72 72 V C C 72 173.200 174.503 -1.303 8989 20 . 1 1 72 72 V CA C 72 59.200 59.557 -0.357 8990 20 . 1 1 72 72 V CB C 72 35.800 34.569 1.231 8991 20 . 1 1 72 72 V H H 72 8.720 8.895 -0.175 8992 20 . 1 1 73 73 T N N 73 119.300 119.330 -0.030 8993 20 . 1 1 73 73 T HA H 73 4.410 5.374 -0.964 8994 20 . 1 1 73 73 T CA C 73 60.100 59.539 0.561 8995 20 . 1 1 73 73 T CB C 73 71.800 71.609 0.191 8996 20 . 1 1 73 73 T H H 73 8.430 8.888 -0.458 8997 20 . 1 1 74 74 Y N N 74 118.100 118.937 -0.837 8998 20 . 1 1 74 74 Y HA H 74 5.530 5.618 -0.088 8999 20 . 1 1 74 74 Y CA C 74 55.900 55.611 0.289 9000 20 . 1 1 74 74 Y CB C 74 41.600 42.324 -0.724 9001 20 . 1 1 74 74 Y H H 74 8.120 8.791 -0.671 9002 20 . 1 1 75 75 T N N 75 115.000 114.509 0.491 9003 20 . 1 1 75 75 T HA H 75 4.590 4.940 -0.350 9004 20 . 1 1 75 75 T CA C 75 60.700 61.673 -0.973 9005 20 . 1 1 75 75 T CB C 75 71.700 71.235 0.465 9006 20 . 1 1 75 75 T H H 75 8.810 9.055 -0.245 9007 20 . 1 1 76 76 I N N 76 124.400 128.275 -3.875 9008 20 . 1 1 76 76 I HA H 76 4.800 4.833 -0.033 9009 20 . 1 1 76 76 I C C 76 175.300 174.813 0.487 9010 20 . 1 1 76 76 I CA C 76 59.900 60.112 -0.212 9011 20 . 1 1 76 76 I CB C 76 39.500 39.380 0.120 9012 20 . 1 1 76 76 I H H 76 8.650 9.241 -0.591 9013 20 . 1 1 77 77 R N N 77 125.900 127.333 -1.433 9014 20 . 1 1 77 77 R HA H 77 4.570 4.854 -0.284 9015 20 . 1 1 77 77 R CA C 77 55.100 54.913 0.187 9016 20 . 1 1 77 77 R CB C 77 32.500 31.425 1.075 9017 20 . 1 1 77 77 R H H 77 8.680 9.190 -0.510 9018 20 . 1 1 78 78 L N N 78 124.400 127.206 -2.806 9019 20 . 1 1 78 78 L HA H 78 4.320 5.044 -0.724 9020 20 . 1 1 78 78 L C C 78 177.000 175.105 1.895 9021 20 . 1 1 78 78 L CA C 78 55.200 53.455 1.745 9022 20 . 1 1 78 78 L CB C 78 42.200 45.982 -3.782 9023 20 . 1 1 78 78 L H H 78 8.500 9.009 -0.509 9024 20 . 1 1 79 79 E N N 79 121.300 125.699 -4.399 9025 20 . 1 1 79 79 E HA H 79 4.150 4.296 -0.146 9026 20 . 1 1 79 79 E C C 79 173.700 176.373 -2.673 9027 20 . 1 1 79 79 E CA C 79 55.400 55.779 -0.379 9028 20 . 1 1 79 79 E CB C 79 30.100 29.044 1.056 9029 20 . 1 1 79 79 E H H 79 8.310 8.505 -0.195 9030 20 . 1 1 80 80 H N N 80 125.300 124.432 0.868 9031 20 . 1 1 80 80 H HA H 80 4.580 4.735 -0.155 9032 20 . 1 1 80 80 H CA C 80 57.100 55.005 2.095 9033 20 . 1 1 80 80 H CB C 80 30.300 30.692 -0.392 9034 20 . 1 1 80 80 H H H 80 8.090 8.283 -0.193 stop_ loop_ _SPARTA_ouput.Data_ID _SPARTA_ouput.Conformer_ID _SPARTA_ouput.Data_type _SPARTA_ouput.Data_atom _SPARTA_ouput.Data_num_shifts _SPARTA_ouput.Data_value 1 1 "Std.dev. of prediction error" N . 2.22853 2 1 "Average of prediction error" N . 1.10285 3 1 "RMS(OBS, PRED)" N 78 2.48966 4 1 "RMS(OBS, PRED)" HA 83 0.33562 5 1 "Std.dev. of prediction error" C . 0.93255 6 1 "Average of prediction error" C . 0.38799 7 1 "RMS(OBS, PRED)" C 67 1.01117 8 1 "RMS(OBS, PRED)" CA 79 1.14903 9 1 "RMS(OBS, PRED)" CB 75 1.08952 10 1 "Std.dev. of prediction error" H . 0.39175 11 1 "Average of prediction error" H . 0.13516 12 1 "RMS(OBS, PRED)" H 78 0.41469 13 2 "Std.dev. of prediction error" N . 2.20714 14 2 "Average of prediction error" N . 0.75751 15 2 "RMS(OBS, PRED)" N 78 2.33511 16 2 "RMS(OBS, PRED)" HA 83 0.33570 17 2 "Std.dev. of prediction error" C . 0.91024 18 2 "Average of prediction error" C . 0.39085 19 2 "RMS(OBS, PRED)" C 67 0.99178 20 2 "RMS(OBS, PRED)" CA 79 1.07685 21 2 "RMS(OBS, PRED)" CB 75 1.00566 22 2 "RMS(OBS, PRED)" H 78 0.43939 23 3 "RMS(OBS, PRED)" N 78 2.46664 24 3 "RMS(OBS, PRED)" HA 83 0.30837 25 3 "Std.dev. of prediction error" C . 0.85937 26 3 "Average of prediction error" C . 0.33727 27 3 "RMS(OBS, PRED)" C 67 0.92412 28 3 "RMS(OBS, PRED)" CA 79 1.03055 29 3 "RMS(OBS, PRED)" CB 75 1.01793 30 3 "RMS(OBS, PRED)" H 78 0.41720 31 4 "Std.dev. of prediction error" N . 2.09821 32 4 "Average of prediction error" N . 0.86460 33 4 "RMS(OBS, PRED)" N 78 2.27150 34 4 "RMS(OBS, PRED)" HA 83 0.31365 35 4 "Std.dev. of prediction error" C . 0.96209 36 4 "Average of prediction error" C . 0.39518 37 4 "RMS(OBS, PRED)" C 67 1.04123 38 4 "RMS(OBS, PRED)" CA 79 0.96272 39 4 "RMS(OBS, PRED)" CB 75 0.85995 40 4 "RMS(OBS, PRED)" H 78 0.37906 41 5 "Std.dev. of prediction error" N . 2.38609 42 5 "Average of prediction error" N . 0.98556 43 5 "RMS(OBS, PRED)" N 78 2.58406 44 5 "RMS(OBS, PRED)" HA 83 0.35244 45 5 "Std.dev. of prediction error" C . 0.96437 46 5 "Average of prediction error" C . 0.42012 47 5 "RMS(OBS, PRED)" C 67 1.05318 48 5 "RMS(OBS, PRED)" CA 79 1.05752 49 5 "RMS(OBS, PRED)" CB 75 1.01356 50 5 "RMS(OBS, PRED)" H 78 0.40373 51 6 "RMS(OBS, PRED)" N 78 2.61446 52 6 "RMS(OBS, PRED)" HA 83 0.31396 53 6 "RMS(OBS, PRED)" C 67 0.90403 54 6 "RMS(OBS, PRED)" CA 79 0.93629 55 6 "RMS(OBS, PRED)" CB 75 1.09047 56 6 "RMS(OBS, PRED)" H 78 0.37742 57 7 "RMS(OBS, PRED)" N 78 2.17450 58 7 "RMS(OBS, PRED)" HA 83 0.31684 59 7 "Std.dev. of prediction error" C . 0.96329 60 7 "Average of prediction error" C . 0.41224 61 7 "RMS(OBS, PRED)" C 67 1.04902 62 7 "RMS(OBS, PRED)" CA 79 1.00917 63 7 "RMS(OBS, PRED)" CB 75 1.00419 64 7 "RMS(OBS, PRED)" H 78 0.35503 65 8 "Std.dev. of prediction error" N . 2.09351 66 8 "Average of prediction error" N . 1.08119 67 8 "RMS(OBS, PRED)" N 78 2.35943 68 8 "RMS(OBS, PRED)" HA 83 0.30598 69 8 "RMS(OBS, PRED)" C 67 1.06891 70 8 "RMS(OBS, PRED)" CA 79 1.09917 71 8 "RMS(OBS, PRED)" CB 75 1.12705 72 8 "RMS(OBS, PRED)" H 78 0.40390 73 9 "RMS(OBS, PRED)" N 78 2.21777 74 9 "RMS(OBS, PRED)" HA 83 0.34176 75 9 "RMS(OBS, PRED)" C 67 0.90405 76 9 "RMS(OBS, PRED)" CA 79 0.94738 77 9 "RMS(OBS, PRED)" CB 75 0.94378 78 9 "RMS(OBS, PRED)" H 78 0.42849 79 10 "RMS(OBS, PRED)" N 78 2.10792 80 10 "RMS(OBS, PRED)" HA 83 0.31808 81 10 "RMS(OBS, PRED)" C 67 1.04827 82 10 "RMS(OBS, PRED)" CA 79 1.04121 83 10 "RMS(OBS, PRED)" CB 75 0.92343 84 10 "RMS(OBS, PRED)" H 78 0.37235 85 11 "Std.dev. of prediction error" N . 1.98679 86 11 "Average of prediction error" N . 1.06633 87 11 "RMS(OBS, PRED)" N 78 2.25814 88 11 "RMS(OBS, PRED)" HA 83 0.32695 89 11 "RMS(OBS, PRED)" C 67 0.98090 90 11 "RMS(OBS, PRED)" CA 79 1.02890 91 11 "RMS(OBS, PRED)" CB 75 0.96613 92 11 "RMS(OBS, PRED)" H 78 0.40064 93 12 "Std.dev. of prediction error" N . 2.44119 94 12 "Average of prediction error" N . 0.86100 95 12 "RMS(OBS, PRED)" N 78 2.59044 96 12 "Std.dev. of prediction error" HA . 0.31987 97 12 "Average of prediction error" HA . 0.11541 98 12 "RMS(OBS, PRED)" HA 83 0.34029 99 12 "RMS(OBS, PRED)" C 67 0.91815 100 12 "RMS(OBS, PRED)" CA 79 1.08368 101 12 "RMS(OBS, PRED)" CB 75 1.01747 102 12 "Std.dev. of prediction error" H . 0.36951 103 12 "Average of prediction error" H . 0.15975 104 12 "RMS(OBS, PRED)" H 78 0.40297 105 13 "Std.dev. of prediction error" N . 1.80023 106 13 "Average of prediction error" N . 0.70406 107 13 "RMS(OBS, PRED)" N 78 1.93468 108 13 "RMS(OBS, PRED)" HA 83 0.30823 109 13 "RMS(OBS, PRED)" C 67 0.99258 110 13 "RMS(OBS, PRED)" CA 79 0.86574 111 13 "RMS(OBS, PRED)" CB 75 0.92741 112 13 "RMS(OBS, PRED)" H 78 0.41382 113 14 "Std.dev. of prediction error" N . 2.23851 114 14 "Average of prediction error" N . 0.94053 115 14 "RMS(OBS, PRED)" N 78 2.43043 116 14 "RMS(OBS, PRED)" HA 83 0.32116 117 14 "RMS(OBS, PRED)" C 67 1.00894 118 14 "RMS(OBS, PRED)" CA 79 1.00284 119 14 "RMS(OBS, PRED)" CB 75 1.00329 120 14 "Std.dev. of prediction error" H . 0.38362 121 14 "Average of prediction error" H . 0.14124 122 14 "RMS(OBS, PRED)" H 78 0.40912 123 15 "Std.dev. of prediction error" N . 2.11788 124 15 "Average of prediction error" N . 0.94237 125 15 "RMS(OBS, PRED)" N 78 2.32056 126 15 "RMS(OBS, PRED)" HA 83 0.31692 127 15 "Std.dev. of prediction error" C . 0.95108 128 15 "Average of prediction error" C . 0.42625 129 15 "RMS(OBS, PRED)" C 67 1.04355 130 15 "RMS(OBS, PRED)" CA 79 1.07325 131 15 "RMS(OBS, PRED)" CB 75 0.90979 132 15 "RMS(OBS, PRED)" H 78 0.38661 133 16 "Std.dev. of prediction error" N . 2.12039 134 16 "Average of prediction error" N . 1.11530 135 16 "RMS(OBS, PRED)" N 78 2.39918 136 16 "RMS(OBS, PRED)" HA 83 0.33809 137 16 "RMS(OBS, PRED)" C 67 0.89562 138 16 "RMS(OBS, PRED)" CA 79 1.03854 139 16 "RMS(OBS, PRED)" CB 75 1.14906 140 16 "RMS(OBS, PRED)" H 78 0.39376 141 17 "RMS(OBS, PRED)" N 78 2.21142 142 17 "RMS(OBS, PRED)" HA 83 0.31553 143 17 "RMS(OBS, PRED)" C 67 1.04814 144 17 "RMS(OBS, PRED)" CA 79 0.95866 145 17 "RMS(OBS, PRED)" CB 75 0.94450 146 17 "RMS(OBS, PRED)" H 78 0.39866 147 18 "Std.dev. of prediction error" N . 2.02666 148 18 "Average of prediction error" N . 1.10354 149 18 "RMS(OBS, PRED)" N 78 2.31105 150 18 "RMS(OBS, PRED)" HA 83 0.31052 151 18 "Std.dev. of prediction error" C . 1.00288 152 18 "Average of prediction error" C . 0.45442 153 18 "RMS(OBS, PRED)" C 67 1.10245 154 18 "RMS(OBS, PRED)" CA 79 1.11168 155 18 "RMS(OBS, PRED)" CB 75 1.12606 156 18 "RMS(OBS, PRED)" H 78 0.41738 157 19 "Std.dev. of prediction error" N . 1.82127 158 19 "Average of prediction error" N . 0.99244 159 19 "RMS(OBS, PRED)" N 78 2.07720 160 19 "RMS(OBS, PRED)" HA 83 0.32487 161 19 "RMS(OBS, PRED)" C 67 0.97346 162 19 "RMS(OBS, PRED)" CA 79 1.00997 163 19 "RMS(OBS, PRED)" CB 75 1.01785 164 19 "RMS(OBS, PRED)" H 78 0.42188 165 20 "Std.dev. of prediction error" N . 1.82123 166 20 "Average of prediction error" N . 0.88754 167 20 "RMS(OBS, PRED)" N 78 2.02850 168 20 "RMS(OBS, PRED)" HA 83 0.30940 169 20 "Std.dev. of prediction error" C . 0.94722 170 20 "Average of prediction error" C . 0.39851 171 20 "RMS(OBS, PRED)" C 67 1.02881 172 20 "RMS(OBS, PRED)" CA 79 0.99116 173 20 "RMS(OBS, PRED)" CB 75 0.94978 174 20 "Std.dev. of prediction error" H . 0.38143 175 20 "Average of prediction error" H . 0.14101 176 20 "RMS(OBS, PRED)" H 78 0.40698 stop_ save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type "average" _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value 1 . 1 1 2 2 E N N 2 121.100 124.582 -3.482 2 . 1 1 2 2 E HA H 2 5.260 5.165 0.095 3 . 1 1 2 2 E C C 2 174.300 174.981 -0.681 4 . 1 1 2 2 E CA C 2 54.300 54.953 -0.653 5 . 1 1 2 2 E CB C 2 32.400 33.117 -0.717 6 . 1 1 2 2 E H H 2 8.720 8.771 -0.051 7 . 1 1 3 3 M N N 3 122.600 122.559 0.041 8 . 1 1 3 3 M HA H 3 5.120 5.147 -0.027 9 . 1 1 3 3 M C C 3 172.600 173.971 -1.371 10 . 1 1 3 3 M CA C 3 54.600 54.129 0.471 11 . 1 1 3 3 M CB C 3 37.000 35.311 1.689 12 . 1 1 3 3 M H H 3 8.990 8.871 0.119 13 . 1 1 4 4 D N N 4 126.300 125.961 0.339 14 . 1 1 4 4 D HA H 4 5.650 5.158 0.492 15 . 1 1 4 4 D C C 4 175.000 175.182 -0.182 16 . 1 1 4 4 D CA C 4 52.600 53.596 -0.996 17 . 1 1 4 4 D CB C 4 41.800 41.995 -0.195 18 . 1 1 4 4 D H H 4 8.810 9.071 -0.261 19 . 1 1 5 5 I N N 5 124.600 125.630 -1.030 20 . 1 1 5 5 I HA H 5 4.470 4.782 -0.312 21 . 1 1 5 5 I C C 5 173.600 174.844 -1.244 22 . 1 1 5 5 I CA C 5 60.500 60.231 0.269 23 . 1 1 5 5 I CB C 5 41.100 39.944 1.156 24 . 1 1 5 5 I H H 5 9.520 9.219 0.301 25 . 1 1 6 6 R N N 6 127.500 126.593 0.907 26 . 1 1 6 6 R HA H 6 5.410 5.290 0.120 27 . 1 1 6 6 R C C 6 175.300 174.906 0.394 28 . 1 1 6 6 R CA C 6 54.400 54.766 -0.366 29 . 1 1 6 6 R CB C 6 32.500 32.056 0.444 30 . 1 1 6 6 R H H 6 8.970 9.015 -0.045 31 . 1 1 7 7 F N N 7 125.400 123.497 1.903 32 . 1 1 7 7 F HA H 7 5.720 5.072 0.648 33 . 1 1 7 7 F C C 7 174.800 174.894 -0.094 34 . 1 1 7 7 F CA C 7 56.000 57.282 -1.282 35 . 1 1 7 7 F CB C 7 42.300 41.101 1.199 36 . 1 1 7 7 F H H 7 9.530 9.162 0.368 37 . 1 1 8 8 R N N 8 121.100 122.921 -1.821 38 . 1 1 8 8 R HA H 8 5.700 5.428 0.272 39 . 1 1 8 8 R C C 8 175.400 175.355 0.045 40 . 1 1 8 8 R CA C 8 54.500 54.921 -0.421 41 . 1 1 8 8 R CB C 8 33.800 33.592 0.208 42 . 1 1 8 8 R H H 8 8.770 9.303 -0.533 43 . 1 1 9 9 G N N 9 111.500 112.693 -1.193 44 . 1 1 9 9 G C C 9 171.200 173.020 -1.820 45 . 1 1 9 9 G CA C 9 45.200 45.584 -0.384 46 . 1 1 9 9 G H H 9 8.630 8.387 0.243 47 . 1 1 10 10 D N N 10 117.300 120.090 -2.790 48 . 1 1 10 10 D HA H 10 4.710 4.812 -0.102 49 . 1 1 10 10 D C C 10 175.300 175.629 -0.329 50 . 1 1 10 10 D CA C 10 53.400 54.423 -1.023 51 . 1 1 10 10 D CB C 10 41.400 41.657 -0.257 52 . 1 1 10 10 D H H 10 8.230 8.668 -0.438 53 . 1 1 11 11 D N N 11 119.000 120.858 -1.858 54 . 1 1 11 11 D HA H 11 4.690 4.742 -0.052 55 . 1 1 11 11 D C C 11 175.500 176.080 -0.580 56 . 1 1 11 11 D CA C 11 52.600 54.006 -1.406 57 . 1 1 11 11 D CB C 11 41.500 41.984 -0.484 58 . 1 1 11 11 D H H 11 7.400 7.779 -0.379 59 . 1 1 12 12 L N N 12 125.800 126.089 -0.289 60 . 1 1 12 12 L HA H 12 3.850 4.193 -0.343 61 . 1 1 12 12 L C C 12 179.100 178.458 0.642 62 . 1 1 12 12 L CA C 12 57.800 57.962 -0.162 63 . 1 1 12 12 L CB C 12 41.700 41.942 -0.242 64 . 1 1 12 12 L H H 12 8.520 8.601 -0.081 65 . 1 1 13 13 E N N 13 119.800 118.406 1.394 66 . 1 1 13 13 E HA H 13 3.980 3.996 -0.016 67 . 1 1 13 13 E C C 13 178.600 178.947 -0.347 68 . 1 1 13 13 E CA C 13 59.300 59.354 -0.054 69 . 1 1 13 13 E CB C 13 29.100 28.952 0.148 70 . 1 1 13 13 E H H 13 8.140 8.354 -0.214 71 . 1 1 14 14 A N N 14 122.200 122.336 -0.136 72 . 1 1 14 14 A HA H 14 3.380 3.019 0.361 73 . 1 1 14 14 A C C 14 179.300 179.176 0.124 74 . 1 1 14 14 A CA C 14 54.400 54.283 0.117 75 . 1 1 14 14 A CB C 14 18.700 17.733 0.967 76 . 1 1 14 14 A H H 14 7.460 7.739 -0.279 77 . 1 1 15 15 F N N 15 115.400 118.560 -3.160 78 . 1 1 15 15 F HA H 15 3.850 3.956 -0.106 79 . 1 1 15 15 F C C 15 177.000 177.377 -0.377 80 . 1 1 15 15 F CA C 15 57.700 61.256 -3.556 81 . 1 1 15 15 F CB C 15 37.500 39.047 -1.547 82 . 1 1 15 15 F H H 15 7.380 7.803 -0.423 83 . 1 1 16 16 E N N 16 118.800 118.585 0.215 84 . 1 1 16 16 E HA H 16 3.660 3.641 0.019 85 . 1 1 16 16 E C C 16 178.700 178.683 0.017 86 . 1 1 16 16 E CA C 16 59.800 59.412 0.388 87 . 1 1 16 16 E CB C 16 29.100 29.096 0.004 88 . 1 1 16 16 E H H 16 7.990 8.192 -0.202 89 . 1 1 17 17 K N N 17 118.200 119.056 -0.856 90 . 1 1 17 17 K HA H 17 3.780 3.950 -0.170 91 . 1 1 17 17 K C C 17 179.000 178.812 0.188 92 . 1 1 17 17 K CA C 17 59.600 59.307 0.293 93 . 1 1 17 17 K CB C 17 32.400 32.298 0.102 94 . 1 1 17 17 K H H 17 7.550 7.977 -0.427 95 . 1 1 18 18 A N N 18 122.400 121.800 0.600 96 . 1 1 18 18 A HA H 18 3.890 3.885 0.005 97 . 1 1 18 18 A C C 18 178.900 179.668 -0.768 98 . 1 1 18 18 A CA C 18 54.800 54.824 -0.024 99 . 1 1 18 18 A CB C 18 17.100 17.732 -0.632 100 . 1 1 18 18 A H H 18 8.060 7.555 0.505 101 . 1 1 19 19 L N N 19 118.700 119.251 -0.551 102 . 1 1 19 19 L HA H 19 3.690 3.899 -0.209 103 . 1 1 19 19 L C C 19 177.700 178.157 -0.457 104 . 1 1 19 19 L CA C 19 57.900 57.401 0.499 105 . 1 1 19 19 L CB C 19 41.700 41.340 0.360 106 . 1 1 19 19 L H H 19 8.280 7.545 0.735 107 . 1 1 20 20 K N N 20 116.600 118.692 -2.092 108 . 1 1 20 20 K HA H 20 3.780 3.808 -0.028 109 . 1 1 20 20 K C C 20 179.700 178.703 0.997 110 . 1 1 20 20 K CA C 20 60.000 59.659 0.341 111 . 1 1 20 20 K CB C 20 32.400 32.192 0.208 112 . 1 1 20 20 K H H 20 7.760 8.113 -0.353 113 . 1 1 21 21 E N N 21 118.700 119.065 -0.365 114 . 1 1 21 21 E HA H 21 4.300 4.030 0.270 115 . 1 1 21 21 E C C 21 178.500 179.583 -1.083 116 . 1 1 21 21 E CA C 21 58.400 59.423 -1.023 117 . 1 1 21 21 E CB C 21 29.100 29.405 -0.305 118 . 1 1 21 21 E H H 21 7.750 8.028 -0.278 119 . 1 1 22 22 M N N 22 119.100 119.157 -0.057 120 . 1 1 22 22 M HA H 22 4.390 4.184 0.206 121 . 1 1 22 22 M C C 22 178.800 178.811 -0.011 122 . 1 1 22 22 M CA C 22 57.300 58.665 -1.365 123 . 1 1 22 22 M CB C 22 31.200 32.933 -1.733 124 . 1 1 22 22 M H H 22 8.300 7.946 0.354 125 . 1 1 23 23 I N N 23 120.200 119.388 0.812 126 . 1 1 23 23 I HA H 23 3.550 3.643 -0.093 127 . 1 1 23 23 I C C 23 177.600 177.889 -0.289 128 . 1 1 23 23 I CA C 23 66.100 64.899 1.201 129 . 1 1 23 23 I CB C 23 37.700 37.409 0.291 130 . 1 1 23 23 I H H 23 8.460 8.077 0.383 131 . 1 1 24 24 R N N 24 120.200 120.840 -0.640 132 . 1 1 24 24 R HA H 24 3.890 3.873 0.017 133 . 1 1 24 24 R C C 24 179.400 178.848 0.552 134 . 1 1 24 24 R CA C 24 59.900 59.899 0.001 135 . 1 1 24 24 R CB C 24 30.200 29.973 0.227 136 . 1 1 24 24 R H H 24 7.720 8.271 -0.551 137 . 1 1 25 25 Q N N 25 117.100 118.340 -1.240 138 . 1 1 25 25 Q HA H 25 3.930 4.045 -0.115 139 . 1 1 25 25 Q C C 25 177.600 178.600 -1.000 140 . 1 1 25 25 Q CA C 25 58.000 58.687 -0.687 141 . 1 1 25 25 Q CB C 25 27.800 28.478 -0.678 142 . 1 1 25 25 Q H H 25 8.190 7.949 0.241 143 . 1 1 26 26 A N N 26 120.300 122.601 -2.301 144 . 1 1 26 26 A HA H 26 3.690 4.273 -0.583 145 . 1 1 26 26 A C C 26 179.400 179.943 -0.543 146 . 1 1 26 26 A CA C 26 54.200 55.175 -0.975 147 . 1 1 26 26 A CB C 26 18.300 18.410 -0.110 148 . 1 1 26 26 A H H 26 8.240 8.374 -0.134 149 . 1 1 27 27 R N N 27 117.500 117.648 -0.148 150 . 1 1 27 27 R HA H 27 4.070 4.113 -0.043 151 . 1 1 27 27 R C C 27 178.900 178.581 0.319 152 . 1 1 27 27 R CA C 27 58.500 59.401 -0.901 153 . 1 1 27 27 R CB C 27 29.700 29.910 -0.210 154 . 1 1 27 27 R H H 27 8.080 8.160 -0.080 155 . 1 1 28 28 K N N 28 119.100 117.866 1.234 156 . 1 1 28 28 K HA H 28 4.000 4.030 -0.030 157 . 1 1 28 28 K C C 28 176.900 176.244 0.656 158 . 1 1 28 28 K CA C 28 58.600 58.072 0.528 159 . 1 1 28 28 K CB C 28 32.100 32.350 -0.250 160 . 1 1 28 28 K H H 28 7.520 7.608 -0.088 161 . 1 1 29 29 F N N 29 114.500 117.341 -2.841 162 . 1 1 29 29 F HA H 29 4.930 4.855 0.075 163 . 1 1 29 29 F C C 29 173.600 175.355 -1.755 164 . 1 1 29 29 F CA C 29 55.800 57.193 -1.393 165 . 1 1 29 29 F CB C 29 39.000 41.223 -2.223 166 . 1 1 29 29 F H H 29 7.010 7.760 -0.750 167 . 1 1 30 30 A N N 30 121.600 123.440 -1.840 168 . 1 1 30 30 A HA H 30 4.130 4.421 -0.291 169 . 1 1 30 30 A C C 30 176.700 177.145 -0.445 170 . 1 1 30 30 A CA C 30 52.900 52.169 0.731 171 . 1 1 30 30 A CB C 30 17.000 18.462 -1.462 172 . 1 1 30 30 A H H 30 7.830 8.550 -0.720 173 . 1 1 31 31 G N N 31 105.400 107.477 -2.077 174 . 1 1 31 31 G C C 31 173.100 172.485 0.615 175 . 1 1 31 31 G CA C 31 45.100 45.260 -0.160 176 . 1 1 31 31 G H H 31 7.950 8.177 -0.227 177 . 1 1 32 32 T N N 32 115.700 117.455 -1.755 178 . 1 1 32 32 T HA H 32 4.580 4.911 -0.331 179 . 1 1 32 32 T C C 32 173.100 173.856 -0.756 180 . 1 1 32 32 T CA C 32 61.900 62.252 -0.352 181 . 1 1 32 32 T CB C 32 70.500 70.499 0.001 182 . 1 1 32 32 T H H 32 8.220 8.782 -0.562 183 . 1 1 33 33 V N N 33 125.300 127.479 -2.179 184 . 1 1 33 33 V HA H 33 5.150 4.929 0.221 185 . 1 1 33 33 V C C 33 175.300 174.888 0.412 186 . 1 1 33 33 V CA C 33 60.800 60.928 -0.128 187 . 1 1 33 33 V CB C 33 34.300 33.607 0.693 188 . 1 1 33 33 V H H 33 8.610 8.971 -0.361 189 . 1 1 34 34 T N N 34 120.200 121.374 -1.174 190 . 1 1 34 34 T HA H 34 4.670 5.246 -0.576 191 . 1 1 34 34 T CA C 34 60.200 59.632 0.568 192 . 1 1 34 34 T CB C 34 71.600 71.728 -0.128 193 . 1 1 34 34 T H H 34 8.890 8.968 -0.078 194 . 1 1 35 35 Y N N 35 118.100 120.653 -2.553 195 . 1 1 35 35 Y HA H 35 5.720 6.020 -0.300 196 . 1 1 35 35 Y C C 35 174.400 172.946 1.454 197 . 1 1 35 35 Y CA C 35 56.200 55.903 0.297 198 . 1 1 35 35 Y CB C 35 41.800 41.917 -0.117 199 . 1 1 35 35 Y H H 35 8.360 8.712 -0.352 200 . 1 1 36 36 T N N 36 115.200 114.725 0.475 201 . 1 1 36 36 T HA H 36 4.400 5.103 -0.703 202 . 1 1 36 36 T CA C 36 60.200 60.236 -0.036 203 . 1 1 36 36 T CB C 36 71.800 71.524 0.276 204 . 1 1 36 36 T H H 36 9.020 9.030 -0.010 205 . 1 1 37 37 L N N 37 129.300 127.760 1.540 206 . 1 1 37 37 L HA H 37 5.020 5.056 -0.036 207 . 1 1 37 37 L C C 37 174.900 175.152 -0.252 208 . 1 1 37 37 L CA C 37 54.400 53.796 0.604 209 . 1 1 37 37 L CB C 37 43.800 43.363 0.437 210 . 1 1 37 37 L H H 37 8.850 8.987 -0.137 211 . 1 1 38 38 D N N 38 127.200 125.080 2.120 212 . 1 1 38 38 D HA H 38 4.850 4.902 -0.052 213 . 1 1 38 38 D CA C 38 53.000 52.643 0.357 214 . 1 1 38 38 D CB C 38 42.300 41.834 0.466 215 . 1 1 38 38 D H H 38 8.740 8.815 -0.075 216 . 1 1 39 39 G N N 39 114.000 115.790 -1.790 217 . 1 1 39 39 G C C 39 174.000 174.617 -0.617 218 . 1 1 39 39 G CA C 39 47.400 47.294 0.106 219 . 1 1 39 39 G H H 39 8.700 8.932 -0.232 220 . 1 1 40 40 N N N 40 124.400 123.444 0.956 221 . 1 1 40 40 N HA H 40 5.070 4.885 0.185 222 . 1 1 40 40 N C C 40 173.100 174.268 -1.168 223 . 1 1 40 40 N CA C 40 53.200 52.788 0.412 224 . 1 1 40 40 N CB C 40 39.300 39.275 0.025 225 . 1 1 40 40 N H H 40 8.740 8.559 0.181 226 . 1 1 41 41 D N N 41 118.500 119.567 -1.067 227 . 1 1 41 41 D HA H 41 5.410 5.237 0.173 228 . 1 1 41 41 D C C 41 173.600 174.551 -0.951 229 . 1 1 41 41 D CA C 41 53.700 53.095 0.605 230 . 1 1 41 41 D CB C 41 43.800 43.480 0.320 231 . 1 1 41 41 D H H 41 7.980 7.844 0.136 232 . 1 1 42 42 L N N 42 125.100 125.875 -0.775 233 . 1 1 42 42 L HA H 42 4.960 5.098 -0.138 234 . 1 1 42 42 L C C 42 173.600 174.952 -1.352 235 . 1 1 42 42 L CA C 42 53.400 53.949 -0.549 236 . 1 1 42 42 L CB C 42 43.700 44.675 -0.975 237 . 1 1 42 42 L H H 42 8.520 9.224 -0.704 238 . 1 1 43 43 E N N 43 127.800 127.147 0.653 239 . 1 1 43 43 E HA H 43 5.280 4.843 0.437 240 . 1 1 43 43 E C C 43 174.900 175.480 -0.580 241 . 1 1 43 43 E CA C 43 54.500 55.942 -1.442 242 . 1 1 43 43 E CB C 43 32.000 30.700 1.300 243 . 1 1 43 43 E H H 43 8.990 9.083 -0.093 244 . 1 1 44 44 I N N 44 126.300 127.373 -1.073 245 . 1 1 44 44 I HA H 44 4.760 4.967 -0.207 246 . 1 1 44 44 I C C 44 173.800 174.525 -0.725 247 . 1 1 44 44 I CA C 44 60.000 60.432 -0.432 248 . 1 1 44 44 I CB C 44 41.200 39.513 1.687 249 . 1 1 44 44 I H H 44 9.590 9.329 0.261 250 . 1 1 45 45 R N N 45 127.800 128.630 -0.830 251 . 1 1 45 45 R HA H 45 5.250 5.189 0.061 252 . 1 1 45 45 R C C 45 175.300 174.756 0.544 253 . 1 1 45 45 R CA C 45 55.000 54.844 0.156 254 . 1 1 45 45 R CB C 45 31.700 32.545 -0.845 255 . 1 1 45 45 R H H 45 9.130 9.413 -0.283 256 . 1 1 46 46 I N N 46 125.800 128.002 -2.203 257 . 1 1 46 46 I HA H 46 5.150 4.942 0.208 258 . 1 1 46 46 I C C 46 175.600 174.964 0.636 259 . 1 1 46 46 I CA C 46 60.100 60.141 -0.041 260 . 1 1 46 46 I CB C 46 39.900 39.194 0.706 261 . 1 1 46 46 I H H 46 9.180 9.084 0.096 262 . 1 1 47 47 T N N 47 118.800 121.633 -2.833 263 . 1 1 47 47 T HA H 47 5.010 4.776 0.234 264 . 1 1 47 47 T C C 47 174.300 175.233 -0.933 265 . 1 1 47 47 T CA C 47 60.100 61.279 -1.179 266 . 1 1 47 47 T CB C 47 70.900 70.691 0.209 267 . 1 1 47 47 T H H 47 9.020 8.981 0.039 268 . 1 1 48 48 G N N 48 109.000 114.586 -5.586 269 . 1 1 48 48 G C C 48 174.700 174.086 0.614 270 . 1 1 48 48 G CA C 48 46.200 46.165 0.035 271 . 1 1 48 48 G H H 48 8.350 8.660 -0.310 272 . 1 1 49 49 V N N 49 114.200 115.824 -1.624 273 . 1 1 49 49 V HA H 49 4.260 4.452 -0.192 274 . 1 1 49 49 V CA C 49 58.200 58.944 -0.744 275 . 1 1 49 49 V CB C 49 32.500 33.046 -0.546 276 . 1 1 49 49 V H H 49 7.760 7.482 0.278 277 . 1 1 50 50 P HA H 50 4.580 4.597 -0.017 278 . 1 1 50 50 P C C 50 177.200 177.506 -0.306 279 . 1 1 50 50 P CA C 50 61.800 62.502 -0.702 280 . 1 1 50 50 P CB C 50 32.500 32.475 0.025 281 . 1 1 51 51 E N N 51 123.400 122.911 0.489 282 . 1 1 51 51 E HA H 51 4.000 4.002 -0.002 283 . 1 1 51 51 E C C 51 178.500 178.566 -0.066 284 . 1 1 51 51 E CA C 51 59.500 59.448 0.052 285 . 1 1 51 51 E CB C 51 29.300 29.217 0.083 286 . 1 1 51 51 E H H 51 8.890 8.769 0.121 287 . 1 1 52 52 Q N N 52 115.200 118.087 -2.887 288 . 1 1 52 52 Q HA H 52 4.100 4.074 0.026 289 . 1 1 52 52 Q C C 52 177.300 177.499 -0.199 290 . 1 1 52 52 Q CA C 52 58.600 58.411 0.189 291 . 1 1 52 52 Q CB C 52 27.700 28.029 -0.329 292 . 1 1 52 52 Q H H 52 8.910 8.363 0.547 293 . 1 1 53 53 V N N 53 114.900 120.448 -5.548 294 . 1 1 53 53 V HA H 53 4.120 3.767 0.353 295 . 1 1 53 53 V C C 53 176.100 177.445 -1.345 296 . 1 1 53 53 V CA C 53 62.100 65.602 -3.502 297 . 1 1 53 53 V CB C 53 31.900 31.409 0.491 298 . 1 1 53 53 V H H 53 7.080 7.522 -0.442 299 . 1 1 54 54 R N N 54 121.500 121.073 0.427 300 . 1 1 54 54 R HA H 54 3.620 3.893 -0.273 301 . 1 1 54 54 R C C 54 177.100 178.542 -1.442 302 . 1 1 54 54 R CA C 54 60.400 59.554 0.846 303 . 1 1 54 54 R CB C 54 29.700 29.889 -0.189 304 . 1 1 54 54 R H H 54 7.510 8.044 -0.534 305 . 1 1 55 55 K N N 55 116.800 117.972 -1.172 306 . 1 1 55 55 K HA H 55 3.890 4.022 -0.132 307 . 1 1 55 55 K C C 55 176.000 179.315 -3.315 308 . 1 1 55 55 K CA C 55 59.600 59.561 0.039 309 . 1 1 55 55 K CB C 55 31.800 32.179 -0.379 310 . 1 1 55 55 K H H 55 8.170 7.865 0.305 311 . 1 1 56 56 E N N 56 120.200 119.910 0.290 312 . 1 1 56 56 E HA H 56 4.050 4.067 -0.017 313 . 1 1 56 56 E CA C 56 59.100 58.993 0.107 314 . 1 1 56 56 E CB C 56 29.200 29.583 -0.383 315 . 1 1 56 56 E H H 56 7.600 7.873 -0.273 316 . 1 1 57 57 L N N 57 120.200 120.443 -0.243 317 . 1 1 57 57 L HA H 57 3.970 3.993 -0.023 318 . 1 1 57 57 L C C 57 178.300 178.806 -0.506 319 . 1 1 57 57 L CA C 57 57.700 57.837 -0.137 320 . 1 1 57 57 L CB C 57 42.000 41.478 0.522 321 . 1 1 57 57 L H H 57 7.980 8.212 -0.232 322 . 1 1 58 58 A N N 58 120.600 121.598 -0.998 323 . 1 1 58 58 A HA H 58 3.400 3.761 -0.361 324 . 1 1 58 58 A C C 58 178.600 179.039 -0.439 325 . 1 1 58 58 A CA C 58 55.200 55.225 -0.025 326 . 1 1 58 58 A CB C 58 17.600 18.262 -0.662 327 . 1 1 58 58 A H H 58 7.820 8.262 -0.442 328 . 1 1 59 59 K N N 59 116.600 118.295 -1.695 329 . 1 1 59 59 K HA H 59 3.990 3.988 0.002 330 . 1 1 59 59 K C C 59 179.900 178.269 1.631 331 . 1 1 59 59 K CA C 59 59.400 59.569 -0.169 332 . 1 1 59 59 K CB C 59 32.000 32.230 -0.230 333 . 1 1 59 59 K H H 59 7.630 7.743 -0.113 334 . 1 1 60 60 E N N 60 120.700 118.887 1.813 335 . 1 1 60 60 E HA H 60 4.390 4.087 0.303 336 . 1 1 60 60 E C C 60 178.100 178.576 -0.476 337 . 1 1 60 60 E CA C 60 58.100 59.325 -1.225 338 . 1 1 60 60 E CB C 60 28.800 29.322 -0.522 339 . 1 1 60 60 E H H 60 7.950 8.280 -0.330 340 . 1 1 61 61 A N N 61 122.400 122.180 0.220 341 . 1 1 61 61 A HA H 61 4.160 4.337 -0.177 342 . 1 1 61 61 A C C 61 179.100 180.122 -1.022 343 . 1 1 61 61 A CA C 61 56.000 55.040 0.960 344 . 1 1 61 61 A CB C 61 17.300 18.353 -1.053 345 . 1 1 61 61 A H H 61 8.300 8.223 0.077 346 . 1 1 62 62 E N N 62 115.600 117.897 -2.297 347 . 1 1 62 62 E HA H 62 4.040 4.049 -0.009 348 . 1 1 62 62 E C C 62 179.200 179.180 0.020 349 . 1 1 62 62 E CA C 62 59.200 59.579 -0.379 350 . 1 1 62 62 E CB C 62 29.300 29.350 -0.050 351 . 1 1 62 62 E H H 62 8.100 8.077 0.023 352 . 1 1 63 63 R N N 63 122.800 120.559 2.241 353 . 1 1 63 63 R HA H 63 4.040 4.127 -0.087 354 . 1 1 63 63 R C C 63 179.100 178.956 0.144 355 . 1 1 63 63 R CA C 63 59.600 58.855 0.745 356 . 1 1 63 63 R CB C 63 29.800 29.908 -0.108 357 . 1 1 63 63 R H H 63 8.250 7.645 0.605 358 . 1 1 64 64 L N N 64 120.800 120.171 0.629 359 . 1 1 64 64 L HA H 64 3.870 4.097 -0.227 360 . 1 1 64 64 L C C 64 178.200 179.253 -1.053 361 . 1 1 64 64 L CA C 64 57.500 58.047 -0.547 362 . 1 1 64 64 L CB C 64 42.300 41.687 0.613 363 . 1 1 64 64 L H H 64 8.460 8.424 0.036 364 . 1 1 65 65 A N N 65 120.200 121.809 -1.609 365 . 1 1 65 65 A HA H 65 4.050 4.284 -0.234 366 . 1 1 65 65 A C C 65 179.500 179.982 -0.482 367 . 1 1 65 65 A CA C 65 55.200 55.773 -0.573 368 . 1 1 65 65 A CB C 65 17.900 18.584 -0.684 369 . 1 1 65 65 A H H 65 8.190 8.495 -0.305 370 . 1 1 66 66 K N N 66 116.500 117.560 -1.060 371 . 1 1 66 66 K HA H 66 4.190 4.060 0.130 372 . 1 1 66 66 K C C 66 178.800 179.210 -0.410 373 . 1 1 66 66 K CA C 66 58.900 59.417 -0.517 374 . 1 1 66 66 K CB C 66 32.300 32.182 0.118 375 . 1 1 66 66 K H H 66 7.700 8.143 -0.443 376 . 1 1 67 67 E N N 67 120.200 119.659 0.541 377 . 1 1 67 67 E HA H 67 3.840 3.939 -0.099 378 . 1 1 67 67 E C C 67 178.000 177.800 0.200 379 . 1 1 67 67 E CA C 67 59.100 59.017 0.083 380 . 1 1 67 67 E CB C 67 29.300 29.321 -0.021 381 . 1 1 67 67 E H H 67 8.270 8.142 0.128 382 . 1 1 68 68 F N N 68 113.400 115.234 -1.834 383 . 1 1 68 68 F HA H 68 4.760 4.558 0.202 384 . 1 1 68 68 F C C 68 174.400 174.736 -0.336 385 . 1 1 68 68 F CA C 68 56.300 57.758 -1.458 386 . 1 1 68 68 F CB C 68 39.400 39.425 -0.025 387 . 1 1 68 68 F H H 68 7.800 7.509 0.291 388 . 1 1 69 69 N N N 69 118.200 115.118 3.082 389 . 1 1 69 69 N HA H 69 4.510 4.367 0.143 390 . 1 1 69 69 N CA C 69 54.200 54.458 -0.258 391 . 1 1 69 69 N CB C 69 37.000 37.314 -0.314 392 . 1 1 69 69 N H H 69 7.950 8.011 -0.061 393 . 1 1 70 70 I N N 70 113.900 115.110 -1.210 394 . 1 1 70 70 I HA H 70 4.950 4.638 0.312 395 . 1 1 70 70 I CA C 70 59.800 59.332 0.468 396 . 1 1 70 70 I CB C 70 40.000 40.265 -0.265 397 . 1 1 70 70 I H H 70 8.480 7.871 0.609 398 . 1 1 71 71 T N N 71 113.600 117.471 -3.871 399 . 1 1 71 71 T HA H 71 4.820 4.963 -0.143 400 . 1 1 71 71 T C C 71 173.500 173.726 -0.226 401 . 1 1 71 71 T CA C 71 61.500 61.768 -0.268 402 . 1 1 71 71 T CB C 71 71.200 70.634 0.566 403 . 1 1 71 71 T H H 71 8.520 8.713 -0.193 404 . 1 1 72 72 V N N 72 122.600 123.726 -1.126 405 . 1 1 72 72 V HA H 72 5.330 4.955 0.375 406 . 1 1 72 72 V C C 72 173.200 173.998 -0.798 407 . 1 1 72 72 V CA C 72 59.200 60.154 -0.954 408 . 1 1 72 72 V CB C 72 35.800 35.000 0.800 409 . 1 1 72 72 V H H 72 8.720 8.694 0.026 410 . 1 1 73 73 T N N 73 119.300 120.012 -0.712 411 . 1 1 73 73 T HA H 73 4.410 5.234 -0.824 412 . 1 1 73 73 T CA C 73 60.100 59.782 0.318 413 . 1 1 73 73 T CB C 73 71.800 71.448 0.352 414 . 1 1 73 73 T H H 73 8.430 8.782 -0.352 415 . 1 1 74 74 Y N N 74 118.100 119.191 -1.091 416 . 1 1 74 74 Y HA H 74 5.530 5.915 -0.385 417 . 1 1 74 74 Y CA C 74 55.900 55.538 0.362 418 . 1 1 74 74 Y CB C 74 41.600 41.800 -0.200 419 . 1 1 74 74 Y H H 74 8.120 8.574 -0.454 420 . 1 1 75 75 T N N 75 115.000 117.328 -2.328 421 . 1 1 75 75 T HA H 75 4.590 4.970 -0.380 422 . 1 1 75 75 T CA C 75 60.700 61.597 -0.897 423 . 1 1 75 75 T CB C 75 71.700 70.710 0.990 424 . 1 1 75 75 T H H 75 8.810 9.043 -0.233 425 . 1 1 76 76 I N N 76 124.400 127.399 -2.999 426 . 1 1 76 76 I HA H 76 4.800 4.796 0.004 427 . 1 1 76 76 I C C 76 175.300 175.114 0.186 428 . 1 1 76 76 I CA C 76 59.900 60.205 -0.305 429 . 1 1 76 76 I CB C 76 39.500 39.746 -0.246 430 . 1 1 76 76 I H H 76 8.650 9.092 -0.442 431 . 1 1 77 77 R N N 77 125.900 126.490 -0.590 432 . 1 1 77 77 R HA H 77 4.570 4.821 -0.251 433 . 1 1 77 77 R CA C 77 55.100 55.232 -0.132 434 . 1 1 77 77 R CB C 77 32.500 31.717 0.783 435 . 1 1 77 77 R H H 77 8.680 8.818 -0.138 436 . 1 1 78 78 L N N 78 124.400 124.599 -0.199 437 . 1 1 78 78 L HA H 78 4.320 4.876 -0.556 438 . 1 1 78 78 L C C 78 177.000 175.602 1.398 439 . 1 1 78 78 L CA C 78 55.200 53.732 1.468 440 . 1 1 78 78 L CB C 78 42.200 44.484 -2.284 441 . 1 1 78 78 L H H 78 8.500 8.854 -0.354 442 . 1 1 79 79 E N N 79 121.300 124.257 -2.957 443 . 1 1 79 79 E HA H 79 4.150 4.485 -0.335 444 . 1 1 79 79 E C C 79 173.700 176.013 -2.313 445 . 1 1 79 79 E CA C 79 55.400 56.181 -0.781 446 . 1 1 79 79 E CB C 79 30.100 29.976 0.124 447 . 1 1 79 79 E H H 79 8.310 8.621 -0.311 448 . 1 1 80 80 H N N 80 125.300 123.664 1.636 449 . 1 1 80 80 H HA H 80 4.580 4.949 -0.369 450 . 1 1 80 80 H CA C 80 57.100 54.987 2.113 451 . 1 1 80 80 H CB C 80 30.300 31.061 -0.761 452 . 1 1 80 80 H H H 80 8.090 8.456 -0.366 stop_ save_