NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.0360 8.1233 122.4640 51.3810 21.4246 175.5199 4 T 4.8135 7.9027 112.6820 60.7870 70.8076 171.8052 5 S 4.9542 10.2697 123.2465 57.1581 65.1517 172.3202 6 T 4.8238 9.6525 123.7980 61.8252 71.0484 172.6644 7 E 4.4883 8.9124 128.1205 54.7660 31.4719 174.4799 8 T 4.5947 8.7286 124.2769 61.7610 71.5694 173.1213 9 I 4.5218 8.5056 128.2082 59.6904 39.4617 174.5705 10 H 4.6774 9.0013 126.0057 55.2968 30.2898 174.2691 11 Y 5.3905 8.6921 121.1712 56.7982 39.6881 175.0321 12 V 5.1189 8.9575 117.5625 59.4920 36.4560 175.1794 13 N 5.3692 8.5898 120.0753 50.7872 39.6130 175.7328 14 E 4.0513 9.0542 117.2968 59.3034 29.5003 177.9369 15 D 4.5105 8.3122 116.3664 54.5664 41.3359 177.2072 16 G 3.9674 8.4177 108.0029 45.1197 0.0000 173.1429 17 D 4.6819 8.3269 120.5252 52.9624 41.8772 176.0839 18 Q 4.5696 8.5577 122.9900 56.2574 29.2355 176.5352 19 V 3.9370 8.5502 114.9587 61.1987 32.7795 175.6187 20 F 4.8834 7.5240 116.7256 55.5712 42.9178 173.9428 21 E 4.2743 8.7170 121.8401 56.0799 29.9519 176.9849 22 D 4.5571 8.7237 121.1965 55.0562 41.5527 176.9846 23 G 4.1294 8.6253 112.8626 43.5971 0.0000 170.6643 24 G 4.1856 8.0171 102.2949 45.6500 0.0000 171.9169 25 G 4.0540 7.5769 106.5003 45.9429 0.0000 171.2955 26 K 5.4798 8.7016 117.7763 54.8092 36.4343 176.0412 27 L 4.5998 9.0255 121.6146 53.2465 45.8033 175.2997 28 D 5.1808 8.3537 122.6329 52.9184 43.4749 175.3211 29 F 5.4863 8.9911 119.5635 56.3693 43.5882 173.8585 30 T 5.2795 9.4807 109.7518 60.7666 72.4466 172.8268 31 R 4.9136 8.3733 117.7006 55.0296 32.5581 174.4059 32 T 4.5187 8.3096 110.7667 60.6686 71.7311 173.4035 33 V 4.5914 7.9926 121.2311 61.5298 34.4052 174.3697 34 T 4.5446 8.7649 125.1567 62.0759 70.2620 173.8997 35 I 4.9628 8.0817 125.9184 59.1453 41.4262 174.5570 36 D 4.4821 8.8755 125.2262 53.8135 41.3308 176.9341 37 D 4.5326 8.9570 126.1563 56.6489 41.7693 177.1374 38 V 3.9586 8.0969 117.8109 64.9170 32.0964 176.6344 39 T 4.1630 8.6592 108.1645 61.6160 69.4037 174.9398 40 N 4.4340 8.4239 118.0508 53.9351 36.4287 173.6404 41 E 4.4098 7.7500 117.3640 55.4036 31.3206 176.1449 42 V 3.8194 8.2025 123.8052 63.2013 31.4886 175.7721 43 V 3.9098 8.8579 129.1626 65.3047 32.3853 175.6127 44 E 4.6714 7.4915 117.7340 55.3834 33.0564 173.4677 45 Y 4.7899 8.3222 122.5464 56.0058 40.3136 175.8880 46 G 3.8739 8.9806 112.6420 45.6640 0.0000 173.0390 47 E 4.3390 8.4666 118.5062 55.2870 30.8485 176.6600 48 W 4.7161 8.6458 121.6389 57.2721 29.9597 175.6293 49 T 5.0256 9.5342 114.5313 59.1685 71.4876 171.4736 50 P 4.2613 0.0000 0.0000 62.6861 31.8106 176.5552 51 V 3.4962 8.2469 123.4153 66.7577 31.8262 176.3580 52 T 4.2066 8.0010 105.4753 60.9354 69.9190 174.1136 53 D 4.9499 8.4756 116.5778 51.8521 44.5703 175.8573 54 D 4.9460 8.4952 119.1250 53.8329 40.1157 175.9156 55 E 4.8735 7.4650 116.8453 54.6394 33.0969 175.0645 56 F 4.4033 9.5917 121.1033 57.2859 40.0581 175.2159 57 A 4.5318 8.7592 124.5719 51.5044 19.2250 177.0365 58 A 4.2536 8.6082 121.5160 52.2334 19.4989 177.1929 59 V 4.3419 8.6400 121.8226 61.1662 33.8024 175.1056 60 T 4.4974 8.5313 125.2028 63.6889 69.0593 174.4057 61 S 4.3807 8.8415 123.3416 57.2001 63.7153 172.8428 62 P 4.0271 0.0000 0.0000 62.4021 31.5719 175.8443 63 D 4.6666 8.2863 121.8824 53.7581 41.8569 175.8947 64 K 4.5892 8.6521 123.6527 54.0700 34.5993 174.7146 65 D 4.5893 8.9561 125.9515 56.1361 41.5617 176.3905 66 G 4.0191 9.2714 113.3407 45.9744 0.0000 171.7929 67 Y 5.2359 8.2033 115.5133 56.3969 42.4908 175.0899 68 T 4.8035 8.8479 117.4148 61.2041 72.2043 172.0527 69 P 4.4711 0.0000 0.0000 62.0219 31.7214 176.5302 70 D 4.4397 8.5415 121.6277 56.1361 39.4735 176.8439 71 T 4.5918 7.3209 112.9134 60.2583 70.4405 173.2858 72 S 4.4225 8.6454 121.8198 59.7634 64.6128 173.2347 73 E 5.0312 7.7212 121.9635 55.2620 32.7237 174.6043 74 V 3.9052 9.0113 128.7656 62.4079 32.5046 175.5491 75 A 4.5402 8.6961 129.4002 51.5228 19.2995 176.6803 76 A 4.3011 8.6224 121.0398 52.8162 19.1713 177.2543 77 Q 4.6794 9.0530 119.9253 54.0383 32.8784 174.4891 78 K 4.8848 8.6810 122.8808 54.1556 33.5499 174.6996 79 P 4.5432 0.0000 0.0000 62.8847 32.6399 176.3344 80 D 4.6346 8.3545 121.7167 54.0330 42.8031 174.9164 *82 T 4.3373 8.2316 108.0940 62.6494 70.4595 173.4073 83 D 5.2831 8.4301 122.1421 53.4555 43.5925 176.2960 84 G 3.7527 8.2818 108.2650 44.7230 0.0000 172.2578 85 P 3.8674 0.0000 0.0000 64.6522 31.0868 177.4577 86 D 4.7542 7.8178 113.7505 53.6634 41.0221 176.7910 87 G 3.8596 7.7220 108.6100 45.9927 0.0000 173.1014 88 T 4.6270 8.1561 110.4985 60.4705 72.2795 172.8710 89 V 3.5941 7.3605 122.3723 61.2441 32.2397 175.7858 90 K 4.2966 8.6642 128.0953 56.1310 33.1078 176.5354 91 D 4.8572 8.3782 121.9709 53.2251 42.6616 175.7610 92 V 4.4055 8.6922 119.4374 61.2053 34.3196 173.9041 93 E 5.0830 8.7712 126.5813 54.5771 32.2063 175.5163 94 V 4.5135 8.6068 122.9462 61.5197 35.7514 173.9203 95 T 5.0165 8.4224 121.9739 61.8580 71.7319 173.1590 96 V 4.5082 8.9119 127.2039 61.4595 34.1456 174.2927 97 T 5.2917 9.2461 124.7041 62.1833 71.0349 172.8237 98 Y 5.0034 9.6706 124.7652 57.1381 39.9403 174.6033 99 T 4.9293 8.7589 121.2689 61.3687 71.1107 174.0827 100 A 3.3511 8.5158 128.4822 51.8037 18.9295 176.9587 101 N 4.4637 8.6394 120.8538 51.9272 39.5738 173.9283 102 P 4.3411 0.0000 0.0000 62.9892 31.4090 176.2284 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 3 A 8.12 4.04 1.61 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 0.00 0.00 4 T 7.90 4.81 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 1.31 0.00 0.00 5 S 10.27 4.95 0.00 3.96 3.96 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 0.00 0.00 0.00 6 T 9.65 4.82 4.33 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 0.00 0.00 0.00 1.18 0.00 0.00 7 E 8.91 4.49 0.00 1.16 1.12 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 1.84 1.77 0.00 8 T 8.73 4.59 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 1.01 0.00 0.00 9 I 8.51 4.52 1.41 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.56 0.23 0.00 0.00 10 H 9.00 4.68 0.00 3.04 3.19 0.00 5.77 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 Y 8.69 5.39 0.00 3.13 3.20 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 0.00 12 V 8.96 5.12 2.14 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 0.85 0.00 0.00 1.01 0.00 0.00 13 N 8.59 5.37 0.00 2.97 2.95 0.00 0.00 6.91 7.55 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 14 E 9.05 4.05 0.00 2.05 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 0.00 2.38 2.61 0.00 15 D 8.31 4.51 0.00 2.84 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 16 G 8.42 3.97 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 0.00 0.00 0.00 0.00 0.00 0.00 17 D 8.33 4.68 0.00 2.70 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 18 Q 8.56 4.57 0.00 2.02 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.82 0.00 0.00 0.00 0.00 0.00 2.42 2.47 0.00 19 V 8.55 3.94 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.43 0.00 0.00 20 F 7.52 4.88 0.00 2.96 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 21 E 8.72 4.27 0.00 2.04 1.95 0.00 0.00 0.00 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 2.32 0.00 22 D 8.72 4.56 0.00 2.66 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 23 G 8.63 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.02 4.19 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 0.00 25 G 7.58 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 K 8.70 5.48 0.00 1.65 1.74 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.82 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.49 7.81 27 L 9.03 4.60 0.00 1.21 1.03 0.23 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 28 D 8.35 5.18 0.00 2.46 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 F 8.99 5.49 0.00 2.92 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 30 T 9.48 5.28 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 31 R 8.37 4.91 0.00 1.28 0.66 0.00 2.21 0.00 0.00 2.96 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.32 0.00 32 T 8.31 4.52 4.19 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 1.19 0.00 0.00 33 V 7.99 4.59 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 0.52 0.00 0.00 1.00 0.00 0.00 34 T 8.76 4.54 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 35 I 8.08 4.96 1.82 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.82 0.95 0.00 0.00 36 D 8.88 4.48 0.00 2.67 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 D 8.96 4.53 0.00 2.63 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 V 8.10 3.96 2.20 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 0.88 0.00 0.00 0.92 0.00 0.00 39 T 8.66 4.16 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 1.20 0.00 0.00 40 N 8.42 4.43 0.00 2.86 3.00 0.00 0.00 7.00 7.55 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 41 E 7.75 4.41 0.00 1.90 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.38 0.00 42 V 8.20 3.82 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 -0.02 0.00 0.00 0.81 0.00 0.00 43 V 8.86 3.91 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 0.71 0.00 0.00 0.93 0.00 0.00 44 E 7.49 4.67 0.00 1.97 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.28 0.00 45 Y 8.32 4.79 0.00 2.87 2.65 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 46 G 8.98 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 E 8.47 4.34 0.00 2.01 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 2.28 2.38 0.00 48 W 8.65 4.72 0.00 3.13 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 49 T 9.53 5.03 4.33 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 0.00 0.00 0.00 1.35 0.00 0.00 50 P 0.00 4.26 0.00 2.03 2.04 0.00 3.87 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.01 0.00 51 V 8.25 3.50 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 0.86 0.00 0.00 52 T 8.00 4.21 4.15 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 1.12 0.00 0.00 53 D 8.48 4.95 0.00 2.54 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 54 D 8.50 4.95 0.00 2.91 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 E 7.46 4.87 0.00 2.10 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 2.17 2.33 0.00 56 F 9.59 4.40 0.00 3.10 3.10 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 0.00 0.00 0.00 0.00 57 A 8.76 4.53 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 58 A 8.61 4.25 1.31 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 0.00 0.00 0.00 59 V 8.64 4.34 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 1.12 0.00 0.00 1.05 0.00 0.00 60 T 8.53 4.50 4.22 0.00 0.00 0.00 0.00 0.00 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 61 S 8.84 4.38 0.00 3.67 3.76 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 62 P 0.00 4.03 0.00 0.49 1.01 0.00 2.66 0.00 0.00 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 1.47 0.00 63 D 8.29 4.67 0.00 2.69 2.65 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 64 K 8.65 4.59 0.00 1.89 1.83 0.00 0.80 0.00 0.00 1.05 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.22 1.09 7.81 65 D 8.96 4.59 0.00 2.70 2.65 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 66 G 9.27 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 Y 8.20 5.24 0.00 3.08 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.85 4.80 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 1.21 0.00 0.00 69 P 0.00 4.47 0.00 1.83 0.57 0.00 3.74 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.78 0.00 70 D 8.54 4.44 0.00 2.80 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 71 T 7.32 4.59 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 72 S 8.65 4.42 0.00 3.92 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 0.00 73 E 7.72 5.03 0.00 1.91 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 2.24 2.27 0.00 74 V 9.01 3.91 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 0.92 0.00 0.00 0.93 0.00 0.00 75 A 8.70 4.54 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 76 A 8.62 4.30 1.31 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 0.00 0.00 0.00 77 Q 9.05 4.68 0.00 2.14 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.74 0.00 0.00 0.00 0.00 0.00 2.58 2.58 0.00 78 K 8.68 4.88 0.00 1.66 1.76 0.00 1.77 0.00 0.00 1.78 0.00 0.00 3.15 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.55 1.53 7.81 79 P 0.00 4.54 0.00 2.15 2.34 0.00 3.99 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 2.06 0.00 80 D 8.35 4.63 0.00 2.57 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.23 4.34 4.26 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 1.20 0.00 0.00 83 D 8.43 5.28 0.00 2.66 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 84 G 8.28 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 P 0.00 3.87 0.00 2.02 2.20 0.00 3.65 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.30 0.00 86 D 7.82 4.75 0.00 2.63 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 G 7.72 3.86 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 0.00 0.00 0.00 88 T 8.16 4.63 4.15 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 1.34 0.00 0.00 89 V 7.36 3.59 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.75 0.00 0.00 90 K 8.66 4.30 0.00 1.65 1.67 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.90 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.36 1.50 7.81 91 D 8.38 4.86 0.00 2.54 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 92 V 8.69 4.41 1.73 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 0.92 0.00 0.00 1.05 0.00 0.00 93 E 8.77 5.08 0.00 1.82 1.80 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 2.15 2.18 0.00 94 V 8.61 4.51 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.84 0.00 0.00 95 T 8.42 5.02 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 1.23 0.00 0.00 96 V 8.91 4.51 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.93 0.00 0.00 97 T 9.25 5.29 4.28 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 1.30 0.00 0.00 98 Y 9.67 5.00 0.00 3.00 3.15 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 99 T 8.76 4.93 4.28 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 1.35 0.00 0.00 100 A 8.52 3.35 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 N 8.64 4.46 0.00 2.49 2.71 0.00 0.00 7.05 8.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 P 0.00 4.34 0.00 2.01 1.94 0.00 3.67 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.05 0.00 * Residues marked with a * may have inaccurate shift predictions.