NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 A 4.0655 8.2493 123.5805 51.8297 20.5206 177.4165 *2 K 3.9863 7.6877 120.3852 56.3547 33.3549 173.9028 3 L 4.4261 8.2129 128.7823 54.9851 42.8501 175.6506 4 I 4.6454 9.0439 120.4956 58.9115 40.4125 174.2574 5 N 4.3012 8.9256 124.9418 53.2731 39.5218 174.4709 6 T 4.7246 8.8689 115.4440 61.6863 69.7072 175.8960 7 T 3.9884 8.7335 121.3374 66.1646 68.4880 176.2367 8 W 4.3729 8.5945 116.2591 58.3625 28.3542 176.5226 9 T 4.1327 7.4083 108.1052 61.4222 68.6630 173.8957 10 H 4.8606 7.9395 118.6074 55.3739 29.7655 175.7737 11 Q 3.9965 8.0395 120.3243 58.7301 28.7391 177.8135 12 E 3.8787 8.0519 120.0770 59.1834 29.8545 178.3267 13 L 3.9175 7.8707 119.7980 58.1266 42.1489 178.8071 14 V 3.5807 7.9903 118.1904 66.3533 31.5218 177.8416 15 N 4.3573 8.3296 116.1355 56.1326 37.9441 176.8296 16 N 4.3167 8.4189 118.7752 56.9050 39.1011 176.9987 17 Q 4.0422 8.1371 119.2799 59.0037 28.6375 178.6525 18 L 4.2246 7.9054 118.9586 57.9048 41.7419 179.0618 19 D 4.5640 8.5870 118.2633 56.2603 40.8450 176.7343 20 N 4.9719 7.7415 112.3307 52.7083 40.2320 173.3096 21 T 4.7317 7.6465 107.4993 59.6928 71.9283 173.3283 22 D 4.4961 8.6047 118.7944 54.2618 39.8176 176.4952 23 A 3.9713 7.6625 124.4302 52.5352 18.6187 177.1568 24 F 4.9535 8.2966 116.9118 56.4490 39.4355 175.3484 25 L 4.7996 7.2170 121.9961 53.5376 45.4478 174.9543 26 V 4.8288 8.4552 125.1495 61.4981 34.3020 173.9496 27 E 5.0685 9.6976 127.3658 54.7562 33.5074 174.8533 28 T 5.3024 8.7875 112.2634 60.4092 72.2643 172.3747 29 Y 5.0871 9.3421 120.1010 56.8226 43.4537 174.1614 30 S 5.1861 9.3039 115.3562 57.0815 67.6993 173.4860 31 A 4.9319 8.9515 126.0536 49.4578 20.1665 177.1324 32 G 3.6521 8.7012 114.1624 47.8806 0.0000 172.7317 33 N 4.7093 8.8592 122.2668 53.1212 37.7543 174.7919 34 T 4.4733 8.0402 117.7363 63.6827 69.9387 173.3674 35 D 5.3908 9.4487 126.3391 52.7268 43.7729 175.5774 36 V 4.9806 8.9972 121.9164 61.1354 35.0186 174.1504 37 V 4.9443 8.7834 127.5381 61.0795 34.1222 173.7104 38 F 5.6121 9.5762 130.7191 56.6601 41.8274 174.0936 39 T 4.8501 8.7185 115.5999 59.7303 72.6050 172.3269 40 Q 4.4205 8.1148 123.6625 54.1121 31.8995 174.0955 41 A 4.4800 7.8940 126.1424 48.8942 23.5418 173.5261 42 P 4.2779 0.0000 0.0000 64.4733 31.7774 177.4656 43 K 4.3919 10.4576 122.1034 56.2889 30.4300 175.3659 44 H 5.1264 7.5065 111.7210 55.0020 31.9202 173.0088 45 Y 4.9384 8.9454 118.8716 57.2066 39.8184 174.3749 46 E 5.4224 9.2134 120.4597 54.7618 34.1356 174.6192 47 L 5.2277 9.1541 123.1270 52.9335 45.0828 175.2986 48 L 5.1075 9.1518 123.8756 52.9984 44.6378 175.5115 49 I 5.1464 8.9049 125.0580 59.5237 40.5682 174.8630 50 S 5.6505 9.0265 120.4855 56.6204 67.1164 172.6566 51 N 5.1318 8.3666 118.7173 52.4743 40.9379 174.6560 52 K 4.1124 8.9765 125.7263 58.6947 32.6188 177.4279 53 H 4.7278 8.6416 115.3755 56.6244 29.9682 174.5514 54 R 4.5064 7.6881 112.5739 54.4315 31.7709 173.9985 55 A 4.2952 8.3926 120.3989 52.0624 18.9453 177.7113 56 V 3.8445 8.3369 122.3981 63.1101 32.2348 176.2541 57 K 4.3482 9.6082 127.6437 55.8948 33.3583 177.9091 58 D 4.3862 8.8461 122.1487 57.5295 40.7298 178.8687 59 N 4.3203 8.1147 117.0346 56.0621 37.2089 176.9702 60 E 3.9171 8.1139 120.5800 58.8589 29.6457 178.4583 61 L 3.9338 7.8623 120.3494 58.4353 42.0497 178.3971 62 E 3.9120 8.3529 118.8206 59.5276 29.5941 179.0045 63 V 3.6196 7.8224 117.8420 66.0852 31.6426 178.0673 64 I 3.8177 8.0665 119.7084 64.4524 36.9933 178.4595 65 R 4.0591 8.5127 119.9466 59.6493 29.8844 178.4546 66 E 4.0138 8.4691 118.4727 59.1474 29.3877 179.0253 67 F 3.9640 8.2115 120.7829 61.3696 39.3260 177.2974 68 F 3.3493 8.1597 117.2418 60.2415 38.4032 177.7501 69 L 3.7331 7.7716 117.7459 57.4632 41.4304 179.1017 70 K 4.0136 7.9868 119.1187 58.3082 32.2189 178.1378 71 R 4.2477 7.4706 115.8665 55.5920 32.1221 176.4973 72 K 4.3236 7.7924 115.7331 55.7206 34.4072 176.0777 73 I 3.7011 7.1075 119.0066 58.9079 38.9908 174.6284 74 D 4.5562 8.7265 125.2319 53.6800 41.0761 176.9310 75 K 4.2311 8.5471 126.9169 58.4259 32.7345 179.1507 76 D 4.5031 7.9813 119.1457 56.8254 40.8729 177.1942 77 I 4.4659 7.7687 110.6534 60.9561 39.2496 176.3357 78 V 4.4648 7.4833 122.4964 61.5915 32.3125 175.8336 79 L 4.7888 9.0957 123.9780 53.3437 44.0082 177.1822 *81 D 4.5453 8.6242 119.1807 52.9479 41.1019 176.1780 82 K 4.6397 8.0786 118.5787 56.0441 33.0798 176.4389 83 L 4.2636 7.9944 119.9944 55.1170 42.5727 176.6577 84 R 4.5340 8.5957 122.0638 54.9799 33.5235 173.6788 85 T 4.9536 8.5931 122.4776 61.6960 71.4205 173.3417 86 V 4.3023 9.0027 127.1309 61.3442 33.7952 173.5209 87 H 5.2509 8.9114 128.1741 54.5692 31.3984 173.2076 88 T 4.6718 8.4496 114.7542 59.2835 72.1732 174.6507 89 D 4.3525 8.7006 120.6152 57.1870 40.9622 178.6108 90 K 4.5059 7.9169 115.2102 55.9024 33.0369 175.1315 91 L 5.1378 7.7151 120.9669 53.5287 45.5837 174.7538 92 I 4.9762 9.3943 127.1055 59.4871 40.9106 174.1738 93 E 5.0585 9.0626 125.8263 54.6028 32.3738 174.9085 94 I 4.8199 8.7366 125.4696 59.4495 40.4124 174.6844 95 S 5.2411 8.7746 122.7406 55.9258 65.9545 173.2608 96 F 4.9702 9.4750 123.6495 54.8172 40.7146 172.9726 97 P 5.0568 0.0000 0.0000 62.7772 31.9903 175.5379 98 T 5.2719 8.7227 112.3245 59.8922 71.8516 174.8907 99 T 4.1948 8.8986 114.0840 64.3505 69.4583 174.6460 100 V 4.0368 7.2191 122.3516 61.7392 31.6046 174.5815 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 8.25 4.07 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.69 3.99 0.00 1.76 1.90 0.00 1.58 0.00 0.00 1.62 0.00 0.00 2.82 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.44 7.81 3 L 8.21 4.43 0.00 1.35 1.28 1.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 4 I 9.04 4.65 1.93 0.00 0.00 0.96 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 0.87 0.99 0.00 0.00 5 N 8.93 4.30 0.00 2.72 2.74 0.00 0.00 6.91 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 8.87 4.72 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 7 T 8.73 3.99 4.35 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 0.00 0.00 0.00 0.00 1.28 0.00 0.00 8 W 8.59 4.37 0.00 3.61 3.18 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 9 T 7.41 4.13 3.73 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 -0.27 0.00 0.00 10 H 7.94 4.86 0.00 3.21 3.27 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 8.04 4.00 0.00 2.04 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.91 0.00 0.00 0.00 0.00 0.00 2.59 2.38 0.00 12 E 8.05 3.88 0.00 2.00 1.92 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 2.37 2.35 0.00 13 L 7.87 3.92 0.00 1.82 1.69 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 14 V 7.99 3.58 2.15 0.00 0.00 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 0.00 0.00 1.07 0.00 0.00 15 N 8.33 4.36 0.00 2.90 2.86 0.00 0.00 6.72 6.53 0.00 0.00 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 8.42 4.32 0.00 2.90 2.82 0.00 0.00 7.19 7.36 0.00 0.00 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 4.04 0.00 2.25 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.59 0.00 0.00 0.00 0.00 0.00 2.56 2.54 0.00 18 L 7.91 4.22 0.00 1.63 1.76 0.96 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.59 4.56 0.00 2.67 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 7.74 4.97 0.00 2.86 2.79 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 7.65 4.73 4.23 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 0.00 0.00 0.00 1.24 0.00 0.00 22 D 8.60 4.50 0.00 2.83 2.85 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 23 A 7.66 3.97 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.30 4.95 0.00 2.82 3.06 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 0.00 0.00 0.00 0.00 25 L 7.22 4.80 0.00 1.77 1.22 1.09 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 26 V 8.46 4.83 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 0.89 0.00 0.00 0.89 0.00 0.00 27 E 9.70 5.07 0.00 2.44 1.94 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 2.36 2.43 0.00 28 T 8.79 5.30 4.12 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 0.00 0.00 0.00 1.19 0.00 0.00 29 Y 9.34 5.09 0.00 2.94 3.01 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 0.00 0.00 0.00 30 S 9.30 5.19 0.00 3.79 3.74 0.00 0.00 0.00 0.00 0.00 0.00 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 8.95 4.93 1.24 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 0.00 0.00 0.00 32 G 8.70 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.86 4.71 0.00 2.93 2.94 0.00 0.00 5.91 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 8.04 4.47 4.42 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 0.00 0.00 0.00 1.32 0.00 0.00 35 D 9.45 5.39 0.00 2.56 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 9.00 4.98 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 1.00 0.00 0.00 37 V 8.78 4.94 2.11 0.00 0.00 0.00 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 0.96 0.00 0.00 38 F 9.58 5.61 0.00 2.71 3.11 0.00 0.00 0.00 0.00 0.00 0.00 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 8.72 4.85 4.06 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 0.00 0.00 0.00 1.13 0.00 0.00 40 Q 8.11 4.42 0.00 1.71 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.67 0.00 0.00 0.00 0.00 0.00 1.28 1.16 0.00 41 A 7.89 4.48 0.94 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 0.00 0.00 42 P 0.00 4.28 0.00 2.11 2.10 0.00 3.79 0.00 0.00 3.98 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 10.46 4.39 0.00 1.98 2.17 0.00 1.74 0.00 0.00 1.89 0.00 0.00 2.98 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.41 1.36 7.81 44 H 7.51 5.13 0.00 3.16 3.32 0.00 5.27 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 Y 8.95 4.94 0.00 2.99 2.92 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 46 E 9.21 5.42 0.00 1.81 1.83 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 2.25 2.44 0.00 47 L 9.15 5.23 0.00 1.79 1.56 0.90 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 48 L 9.15 5.11 0.00 1.50 1.55 0.93 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 49 I 8.90 5.15 1.88 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 1.29 0.99 0.94 0.00 0.00 50 S 9.03 5.65 0.00 3.86 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 8.37 5.13 0.00 2.72 2.91 0.00 0.00 7.05 6.68 0.00 0.00 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 8.98 4.11 0.00 1.45 1.67 0.00 1.74 0.00 0.00 1.64 0.00 0.00 2.76 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.41 7.81 53 H 8.64 4.73 0.00 3.22 3.34 0.00 5.70 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 R 7.69 4.51 0.00 1.89 1.89 0.00 3.06 0.00 0.00 3.25 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.64 0.00 55 A 8.39 4.30 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.34 3.84 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 0.80 0.00 0.00 0.94 0.00 0.00 57 K 9.61 4.35 0.00 1.72 1.84 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.43 7.81 58 D 8.85 4.39 0.00 2.72 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 4.32 0.00 2.92 3.08 0.00 0.00 6.26 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 8.11 3.92 0.00 2.05 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 0.00 2.41 2.38 0.00 61 L 7.86 3.93 0.00 1.93 1.89 0.93 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.35 3.91 0.00 2.31 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 63 V 7.82 3.62 2.24 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 0.96 0.00 0.00 0.95 0.00 0.00 64 I 8.07 3.82 2.02 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.77 1.08 0.00 0.00 65 R 8.51 4.06 0.00 1.98 2.06 0.00 3.17 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.91 0.00 66 E 8.47 4.01 0.00 2.37 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 2.35 2.37 0.00 67 F 8.21 3.96 0.00 3.05 3.08 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 68 F 8.16 3.35 0.00 2.89 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 7.77 3.73 0.00 1.59 1.68 1.05 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 70 K 7.99 4.01 0.00 1.70 1.68 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.31 1.39 7.81 71 R 7.47 4.25 0.00 0.67 1.28 0.00 3.17 0.00 0.00 3.02 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.15 0.00 72 K 7.79 4.32 0.00 1.28 1.48 0.00 1.67 0.00 0.00 1.49 0.00 0.00 2.89 0.00 0.00 2.94 0.00 0.00 0.00 0.00 0.46 0.59 7.81 73 I 7.11 3.70 1.49 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.01 0.33 0.00 0.00 74 D 8.73 4.56 0.00 2.86 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 8.55 4.23 0.00 1.84 1.83 0.00 1.72 0.00 0.00 1.77 0.00 0.00 2.84 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.46 1.51 7.81 76 D 7.98 4.50 0.00 2.82 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 I 7.77 4.47 1.95 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.16 1.02 0.00 0.00 78 V 7.48 4.46 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 0.76 0.00 0.00 1.16 0.00 0.00 79 L 9.10 4.79 0.00 1.95 1.66 0.96 0.93 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 *81 D 8.62 4.55 0.00 2.82 2.86 0.00 0.00 0.00 0.00 0.00 0.00 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 8.08 4.64 0.00 1.75 1.83 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.38 1.40 7.81 83 L 7.99 4.26 0.00 1.48 1.45 0.98 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 84 R 8.60 4.53 0.00 1.79 1.63 0.00 3.00 0.00 0.00 3.13 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.55 0.00 85 T 8.59 4.95 4.20 0.00 0.00 0.00 0.00 0.00 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 9.00 4.30 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 8.91 5.25 0.00 3.18 3.15 0.00 5.72 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 T 8.45 4.67 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 89 D 8.70 4.35 0.00 2.71 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 7.92 4.51 0.00 1.77 2.00 0.00 1.61 0.00 0.00 1.88 0.00 0.00 2.85 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.59 1.38 7.81 91 L 7.72 5.14 0.00 1.73 1.41 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 92 I 9.39 4.98 1.88 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.68 0.97 0.00 0.00 93 E 9.06 5.06 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 2.20 2.23 0.00 94 I 8.74 4.82 1.68 0.00 0.00 0.91 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 0.67 0.22 0.00 0.00 95 S 8.77 5.24 0.00 3.63 3.74 0.00 0.00 0.00 0.00 0.00 0.00 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 9.47 4.97 0.00 3.04 3.09 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 0.00 0.00 0.00 0.00 97 P 0.00 5.06 0.00 2.13 2.01 0.00 3.62 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.12 0.00 98 T 8.72 5.27 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 1.41 0.00 0.00 99 T 8.90 4.19 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 7.22 4.04 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 0.70 0.00 0.00 0.94 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.