NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 A 4.1423 8.2644 123.5817 51.7982 19.5853 179.4169 *2 K 3.9436 8.9699 116.6739 56.6117 33.3134 173.7370 3 L 4.3496 7.9517 124.3640 54.6095 42.3207 176.1887 4 I 4.4658 8.5051 125.3349 59.0621 39.6524 174.5107 5 N 3.7809 9.0569 126.7548 53.7582 39.3301 174.2799 6 T 4.7219 8.5207 116.0638 61.6756 69.6822 175.9055 7 T 3.9150 8.5726 121.2068 66.0750 68.5498 176.1897 8 W 4.5637 8.5576 116.5970 58.9886 27.8691 176.5417 9 T 4.0174 6.6682 107.7506 61.2058 68.5409 173.9047 10 H 4.8179 8.1715 117.3921 55.6549 29.8294 175.7126 11 Q 4.0307 7.9607 120.0177 58.5644 28.8406 177.8788 12 E 3.8944 8.0268 119.4689 59.3599 29.6410 178.8878 13 L 3.9129 7.7961 119.7387 58.0190 42.1826 178.7109 14 V 3.5596 7.9494 118.2845 66.4175 31.4405 177.8097 15 N 4.3404 8.1934 115.9513 56.2925 37.8271 177.1984 16 N 4.3234 8.4688 118.2434 56.4747 38.6926 177.5142 17 Q 4.0143 8.1397 119.3977 58.7641 28.6081 178.6006 18 L 4.1833 7.8804 119.1414 58.1172 41.8174 179.1800 19 D 4.5980 8.2112 117.1924 56.1842 40.7793 176.9339 20 N 5.0318 7.5993 113.2041 52.8431 39.5172 173.6746 21 T 4.7593 7.5194 114.4807 61.6764 72.6942 174.4408 22 D 4.3185 8.6029 121.0867 54.6979 39.8007 176.7515 23 A 3.9032 7.1881 124.9398 52.7301 18.5723 177.0865 24 F 4.9272 7.9442 116.9138 56.5658 39.5739 175.5706 25 L 4.8825 7.2433 121.8882 53.3199 45.4627 175.0450 26 V 4.8464 8.4107 124.6847 61.4262 34.3650 174.0514 27 E 5.0773 9.9381 126.9473 54.8157 34.3501 174.6253 28 T 5.2963 8.6520 111.9979 60.4166 72.2056 172.5363 29 Y 5.1547 9.3027 120.1961 56.7268 42.9809 174.5238 30 S 5.0139 8.8952 118.3164 57.8248 65.0242 173.4205 31 A 4.9871 8.6845 124.2656 49.2931 18.7764 177.5568 32 G 3.8981 8.4173 116.5741 46.4112 0.0000 172.5942 33 N 4.7446 8.9336 121.8759 52.6801 37.9104 174.7242 34 T 4.4331 7.6987 117.5065 63.7181 70.0066 173.2711 35 D 5.4725 9.2565 125.8022 52.5870 44.1133 175.4715 36 V 4.9779 9.1391 121.8254 61.1095 35.2115 174.1362 37 V 4.9386 8.8588 127.3828 61.0633 34.2191 173.7698 38 F 5.5197 9.7963 130.4883 56.6527 42.1800 173.8846 39 T 5.3515 8.1857 114.5611 58.8709 72.7483 172.3394 40 Q 4.2625 7.8239 122.5338 54.1696 32.6371 173.7575 41 A 4.2894 7.7852 125.5681 49.1842 23.4616 173.7315 42 P 4.3786 0.0000 0.0000 64.6159 31.8921 177.4424 43 K 4.4503 10.7800 122.2082 56.4307 31.4187 175.5723 44 H 5.2864 7.7297 111.5788 55.0200 31.9595 172.9708 45 Y 4.8951 9.0805 119.0722 57.0286 40.5400 174.3965 46 E 5.3690 9.1590 120.1000 54.7922 34.2540 174.6702 47 L 5.2504 9.3076 122.9586 52.9346 45.4779 175.3374 48 L 5.0842 8.9534 123.7757 53.0834 44.3637 175.4792 49 I 5.0830 9.0671 125.5526 59.4645 40.3538 175.0081 50 S 5.0737 8.8931 120.3730 57.1230 66.8649 173.2334 51 N 4.9931 8.5725 119.3244 52.4599 40.4525 174.5199 52 K 3.8065 8.9431 127.1059 59.7769 32.4153 178.1496 53 H 4.5595 8.0161 114.6452 57.4989 29.1530 175.1838 54 R 4.6544 7.6595 112.3283 53.9952 32.5540 174.4022 55 A 4.1209 8.3432 121.5557 51.9655 18.8958 177.6021 56 V 3.9253 8.1468 121.5921 60.8713 32.6895 177.1821 57 K 4.2675 8.6846 124.2089 55.9575 34.0864 177.9649 58 D 4.4306 8.6208 121.7481 57.6227 40.7944 178.9594 59 N 4.4028 8.1077 117.1721 55.6590 37.5201 176.6942 60 E 3.8963 8.1882 121.2194 59.0590 29.6832 178.3549 61 L 3.9823 7.8243 119.9638 58.3411 42.1646 178.8525 62 E 3.9846 8.1163 118.2226 59.4331 29.4019 179.5211 63 V 3.6467 8.0013 118.3476 66.0676 31.6904 178.2309 64 I 3.8605 7.9692 119.6444 64.2564 36.9832 178.4147 65 R 4.1126 8.3418 119.7762 59.6495 30.0015 178.4676 66 E 4.1073 8.5131 118.2620 58.8045 29.4089 179.0306 67 F 3.8608 8.2514 121.1635 61.3153 39.4034 177.2359 68 F 3.4323 8.1069 117.0216 60.2779 38.4105 177.7774 69 L 3.8870 7.6914 117.7921 57.3652 41.4308 179.0202 70 K 3.9983 7.6422 118.8224 58.3513 32.2722 178.1121 71 R 4.2035 7.3212 116.2482 56.0169 31.6438 176.9767 72 K 4.4500 8.0975 115.5940 55.6462 34.5737 176.1758 73 I 3.8667 7.2949 118.7158 59.0628 38.8558 174.6103 74 D 4.6402 8.7481 125.1133 52.9702 40.9540 177.1146 75 K 4.0697 8.4757 127.4265 58.7908 32.5876 179.0792 76 D 4.3810 7.8987 118.3927 56.5951 41.2434 176.8617 77 I 4.3166 7.6753 110.8082 60.5083 38.5001 175.5679 78 V 4.6043 7.3511 121.3239 61.0271 32.6293 175.9679 79 L 4.3385 8.7907 123.1609 54.2592 42.5506 177.4417 *81 D 4.5769 8.3801 119.1324 52.9916 40.8533 175.8752 82 K 4.5973 8.3053 118.0903 56.1008 33.0485 176.0583 83 L 4.2205 7.9632 118.9478 55.1548 42.3471 176.5413 84 R 4.5446 8.5651 122.5978 54.7955 33.2036 173.9344 85 T 4.9066 8.5594 122.3435 61.7761 71.5772 173.3173 86 V 4.2134 9.0232 127.6063 61.4601 33.5215 173.7856 87 H 5.0645 8.8939 128.8372 54.9431 31.2881 173.4620 88 T 4.7445 8.7348 116.7905 59.3698 71.6844 173.7007 89 D 4.3847 8.8529 119.8882 57.6140 40.9648 178.2697 90 K 4.7612 7.8915 116.1642 55.5667 34.4751 174.6953 91 L 4.9113 8.0648 121.6001 53.5824 45.8559 174.7651 92 I 4.9752 9.1911 126.7306 59.4655 40.7931 174.2522 93 E 5.0750 8.9916 125.8154 54.7546 32.4790 174.8318 94 I 4.7387 8.7636 126.4505 59.5038 39.9159 174.9302 95 S 5.2616 8.7842 123.5385 56.8702 65.6331 173.4085 96 F 4.8164 9.2586 123.1196 54.8762 40.7215 173.1264 97 P 5.1616 0.0000 0.0000 62.7923 32.6137 175.4648 98 T 5.2767 8.5032 111.4630 60.3393 71.6275 174.1588 99 T 4.0352 9.0912 114.2311 64.7657 69.3604 174.7166 100 V 3.9420 7.7495 120.1138 60.9105 31.8818 175.7706 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 0 A 8.26 4.14 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *2 K 8.97 3.94 0.00 1.73 1.72 0.00 1.76 0.00 0.00 1.51 0.00 0.00 2.92 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.40 7.81 3 L 7.95 4.35 0.00 0.47 0.96 0.83 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 4 I 8.51 4.47 1.93 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.96 0.98 0.00 0.00 5 N 9.06 3.78 0.00 2.67 2.71 0.00 0.00 7.04 7.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 T 8.52 4.72 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 7 T 8.57 3.91 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 8 W 8.56 4.56 0.00 3.62 3.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 6.67 4.02 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 10 H 8.17 4.82 0.00 3.06 3.21 0.00 5.81 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 Q 7.96 4.03 0.00 2.03 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.91 0.00 0.00 0.00 0.00 0.00 2.54 2.41 0.00 12 E 8.03 3.89 0.00 1.96 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.34 0.00 13 L 7.80 3.91 0.00 1.76 1.68 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 14 V 7.95 3.56 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 1.03 0.00 0.00 15 N 8.19 4.34 0.00 2.90 2.86 0.00 0.00 7.13 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 N 8.47 4.32 0.00 2.84 2.86 0.00 0.00 6.99 8.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 8.14 4.01 0.00 2.21 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.81 0.00 0.00 0.00 0.00 0.00 2.54 2.53 0.00 18 L 7.88 4.18 0.00 1.62 1.75 0.95 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.21 4.60 0.00 2.71 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 N 7.60 5.03 0.00 2.80 2.77 0.00 0.00 6.75 7.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 T 7.52 4.76 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 22 D 8.60 4.32 0.00 2.80 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 A 7.19 3.90 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 F 7.94 4.93 0.00 2.87 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 L 7.24 4.88 0.00 1.88 1.28 1.13 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 26 V 8.41 4.85 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.89 0.00 0.00 27 E 9.94 5.08 0.00 2.46 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.51 0.00 28 T 8.65 5.30 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 29 Y 9.30 5.15 0.00 2.91 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 S 8.90 5.01 0.00 3.85 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 A 8.68 4.99 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 8.42 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 N 8.93 4.74 0.00 2.88 2.93 0.00 0.00 5.93 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 T 7.70 4.43 4.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 35 D 9.26 5.47 0.00 2.55 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 V 9.14 4.98 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.99 0.00 0.00 37 V 8.86 4.94 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.95 0.00 0.00 38 F 9.80 5.52 0.00 2.71 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 T 8.19 5.35 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 40 Q 7.82 4.26 0.00 1.54 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.77 0.00 0.00 0.00 0.00 0.00 1.39 1.16 0.00 41 A 7.79 4.29 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.38 0.00 2.10 2.09 0.00 3.75 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.30 0.00 43 K 10.78 4.45 0.00 1.97 2.13 0.00 1.73 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.35 1.51 7.81 44 H 7.73 5.29 0.00 3.28 3.34 0.00 5.27 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 Y 9.08 4.90 0.00 2.92 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 E 9.16 5.37 0.00 1.79 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.43 0.00 47 L 9.31 5.25 0.00 1.68 1.50 0.92 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 48 L 8.95 5.08 0.00 1.60 1.56 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 49 I 9.07 5.08 1.85 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.79 0.92 0.00 0.00 50 S 8.89 5.07 0.00 3.85 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 N 8.57 4.99 0.00 2.76 2.93 0.00 0.00 6.87 6.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 K 8.94 3.81 0.00 1.48 1.76 0.00 1.74 0.00 0.00 1.68 0.00 0.00 2.71 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.41 1.44 7.81 53 H 8.02 4.56 0.00 3.07 3.37 0.00 5.83 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 R 7.66 4.65 0.00 1.89 1.88 0.00 3.08 0.00 0.00 3.24 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.60 0.00 55 A 8.34 4.12 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 V 8.15 3.93 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.94 0.00 0.00 57 K 8.68 4.27 0.00 2.05 1.78 0.00 1.70 0.00 0.00 1.66 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.47 1.53 7.81 58 D 8.62 4.43 0.00 2.69 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 N 8.11 4.40 0.00 3.00 3.08 0.00 0.00 5.88 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 E 8.19 3.90 0.00 2.07 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 61 L 7.82 3.98 0.00 1.99 1.85 0.97 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.12 3.98 0.00 2.30 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.38 0.00 63 V 8.00 3.65 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 1.01 0.00 0.00 64 I 7.97 3.86 2.06 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.08 1.07 0.00 0.00 65 R 8.34 4.11 0.00 2.06 2.01 0.00 3.16 0.00 0.00 3.27 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.92 0.00 66 E 8.51 4.11 0.00 2.14 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.48 0.00 67 F 8.25 3.86 0.00 3.09 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 F 8.11 3.43 0.00 2.98 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 7.69 3.89 0.00 1.68 1.68 1.09 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 70 K 7.64 4.00 0.00 1.75 1.58 0.00 1.67 0.00 0.00 1.55 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.27 1.36 7.81 71 R 7.32 4.20 0.00 0.83 1.36 0.00 2.95 0.00 0.00 2.91 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.50 0.00 72 K 8.10 4.45 0.00 1.33 1.60 0.00 1.77 0.00 0.00 1.68 0.00 0.00 2.78 0.00 0.00 2.77 0.00 0.00 0.00 0.00 0.71 0.66 7.81 73 I 7.29 3.87 1.52 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.24 0.00 0.00 74 D 8.75 4.64 0.00 2.81 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 K 8.48 4.07 0.00 1.85 1.85 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.81 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.47 1.35 7.81 76 D 7.90 4.38 0.00 2.69 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 I 7.68 4.32 1.95 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.35 0.97 0.00 0.00 78 V 7.35 4.60 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 1.15 0.00 0.00 79 L 8.79 4.34 0.00 1.96 1.66 0.97 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 *81 D 8.38 4.58 0.00 2.82 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 K 8.31 4.60 0.00 1.80 1.81 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.53 7.81 83 L 7.96 4.22 0.00 1.45 1.39 0.95 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 84 R 8.57 4.54 0.00 1.81 1.65 0.00 3.00 0.00 0.00 3.14 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.53 0.00 85 T 8.56 4.91 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 86 V 9.02 4.21 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.91 0.00 0.00 87 H 8.89 5.06 0.00 3.18 3.17 0.00 5.72 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 T 8.73 4.74 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 89 D 8.85 4.38 0.00 2.64 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 K 7.89 4.76 0.00 1.69 1.71 0.00 1.66 0.00 0.00 1.90 0.00 0.00 2.80 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.41 1.39 7.81 91 L 8.06 4.91 0.00 1.73 1.42 0.91 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 92 I 9.19 4.98 1.80 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.36 0.84 0.00 0.00 93 E 8.99 5.07 0.00 1.86 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.22 0.00 94 I 8.76 4.74 1.72 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.79 0.22 0.00 0.00 95 S 8.78 5.26 0.00 3.68 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 F 9.26 4.82 0.00 3.02 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 P 0.00 5.16 0.00 2.13 2.02 0.00 3.62 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.12 0.00 98 T 8.50 5.28 4.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 99 T 9.09 4.04 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 100 V 7.75 3.94 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.97 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.