NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.3624 0.0000 0.0000 62.5405 32.1357 176.7871 3 K 3.9543 9.0741 124.4087 54.2111 30.7386 173.2254 4 K 4.7304 8.0502 120.9808 51.9609 33.3419 173.4425 5 V 4.8975 8.4005 126.7787 61.0977 34.2252 174.5503 6 L 4.8138 8.5068 126.3911 53.0685 45.5510 176.4839 7 T 4.4619 8.5322 113.6119 60.9465 70.7706 173.4936 8 G 3.9190 7.5984 108.9700 46.5295 0.0000 171.6174 9 V 5.0098 7.8840 119.1226 60.8521 33.4090 175.2485 10 V 4.3109 8.2929 119.8339 61.1826 32.8937 177.2157 11 V 4.4688 8.6142 116.1861 60.0961 34.2624 175.9294 12 S 5.7509 7.8272 128.8702 59.3946 64.4490 176.4836 13 D 5.0843 7.6562 122.8667 52.2622 39.5493 178.0681 14 K 4.5979 7.8379 117.6823 57.4157 32.0686 176.5772 15 M 4.7505 8.1998 117.9459 53.3754 35.4038 175.4205 16 Q 4.3115 8.5172 121.7741 57.2773 27.6578 175.7275 17 K 4.7504 9.8706 122.9818 57.9728 29.2984 176.1794 18 T 5.7722 7.6330 112.4826 62.6715 73.8947 173.6885 19 V 4.6139 8.1380 116.5870 60.2069 36.1930 174.4370 20 T 4.4367 8.9054 123.3964 63.5985 69.6463 173.5754 21 V 4.6786 8.7842 126.1306 60.9661 34.4497 173.9806 22 L 4.8209 9.1235 130.7004 53.9769 44.3379 175.6970 23 V 4.5009 8.7230 124.8183 61.1933 34.2288 174.3743 24 E 4.3932 8.8042 127.5803 57.0960 30.2640 177.9464 25 R 4.7222 8.5217 121.3724 55.9232 32.2304 174.5286 26 Q 4.7688 8.5342 123.1378 54.8733 30.4114 176.0328 27 F 4.6947 7.9877 111.5983 55.6878 40.5532 171.7726 28 P 4.5033 0.0000 0.0000 62.4124 31.9680 175.9270 29 H 4.0857 8.1560 123.9827 55.3697 30.2997 173.9670 30 P 4.3564 0.0000 0.0000 65.4912 30.7945 176.4684 31 L 4.8376 8.4666 115.8001 54.3065 43.6017 175.7484 32 Y 4.3726 8.2234 113.1989 57.2112 39.1599 176.5002 33 G 4.0544 8.2884 114.9618 47.0637 0.0000 173.2787 34 K 3.7602 7.6312 125.9749 54.5418 31.3158 173.8420 35 V 3.7260 8.2295 126.7862 63.4889 31.7931 175.0060 36 I 4.1976 7.8640 128.1529 59.8391 39.8277 174.3667 37 K 4.8699 8.0655 127.1017 54.7619 35.0618 175.2416 38 R 4.6412 7.4002 118.4167 56.0347 34.4050 173.5591 39 S 5.9411 8.7902 120.5585 56.2390 66.2207 172.3604 40 K 4.5405 8.2402 118.8042 55.2605 35.7575 174.2206 41 K 5.5637 8.1281 122.5263 54.1081 34.3022 175.3931 42 Y 4.6209 8.7123 121.9592 56.1855 41.6571 174.8367 43 L 5.0724 8.5768 120.2563 53.1337 43.5450 176.4637 44 A 5.1401 8.5470 125.8852 51.0927 20.3709 175.3745 45 H 5.0235 8.7503 119.5858 55.0241 31.4544 173.8197 46 D 5.2815 8.9643 127.6624 51.2880 39.9572 174.4907 47 P 4.0048 0.0000 0.0000 64.3637 31.9434 177.0815 48 E 4.5759 7.3374 116.4422 62.0242 29.8781 178.8275 49 E 3.8469 6.7184 115.7608 58.6693 25.4567 176.3178 50 K 4.2663 8.6357 117.4361 56.4009 34.8901 177.0891 51 Y 4.4453 8.2898 118.0417 56.4635 36.6751 175.3692 52 K 4.3175 8.4694 125.6451 55.1418 34.2406 175.9667 53 L 4.1799 8.2880 121.2297 56.5676 42.0215 176.1789 54 G 4.0516 8.1604 111.7568 45.3751 0.0000 173.1372 55 D 4.7480 8.0358 119.6638 54.3920 42.0401 175.9557 56 V 5.0429 8.3183 122.4334 60.9402 30.9334 175.3168 57 V 4.1340 7.5737 119.3687 60.1320 34.2743 174.2213 58 E 4.9857 8.4444 119.6595 54.8029 32.9373 175.7558 59 I 5.0264 8.8206 123.5952 59.4850 41.0776 174.2968 60 I 5.0138 8.4353 123.8766 58.8521 41.3838 173.7549 61 E 3.3834 9.2738 130.1457 57.0648 29.2533 175.9141 62 S 4.8066 7.3748 121.1424 55.8341 65.8921 174.5254 63 R 3.8217 8.5337 121.8353 55.8767 30.2975 174.4579 64 P 4.2309 0.0000 0.0000 63.3111 31.8342 176.0174 65 I 4.4005 8.2648 119.7396 60.1043 39.1772 175.4933 66 S 4.6276 7.4039 113.8771 57.6160 64.2239 176.2565 67 K 4.0208 7.7443 121.6146 56.7637 32.3648 176.5885 68 R 3.7515 8.6732 118.6751 56.7525 29.3734 175.7254 69 K 4.6623 8.2322 116.9504 55.8860 33.6417 175.9524 70 R 5.1222 8.2949 129.2914 54.8955 30.9694 174.8692 71 F 5.1858 7.7985 114.3346 57.6008 44.0267 174.3638 72 R 5.0914 8.4883 118.9868 54.1448 34.6332 174.8535 73 V 3.7680 7.8332 122.4947 63.1767 31.1381 175.7099 74 L 4.2727 9.3106 132.1982 57.1318 42.1600 177.0541 75 R 4.6844 7.3715 112.3772 54.8832 32.1237 173.4830 76 L 4.3942 8.8218 123.0288 55.3078 43.1784 176.7217 77 V 4.5911 8.3408 121.0301 61.8197 33.3284 172.4015 78 E 4.7106 8.2857 113.0524 54.1144 29.7491 175.9572 79 S 4.9804 7.7533 119.8774 58.9362 64.5718 174.1643 80 G 3.9367 8.1777 97.1498 47.4432 0.0000 173.9009 81 R 5.0656 7.7216 123.5835 54.4504 31.9385 178.1458 82 M 3.8991 8.3739 119.8586 58.8566 31.8133 176.5201 83 D 4.3554 7.7701 118.5775 56.6213 38.9838 178.5546 84 L 3.9146 8.4352 119.8280 57.1755 41.7699 179.7421 85 V 3.6903 7.4753 117.9321 66.3178 31.2421 177.6665 86 E 4.3003 8.3942 118.1816 59.7583 29.2057 179.4747 87 K 3.3504 7.5229 116.7563 59.6192 32.1870 177.5920 88 Y 4.4296 7.7384 118.7213 59.7198 39.1614 177.0773 89 L 3.5884 9.0831 120.9475 57.7579 41.7168 179.9788 90 I 3.6387 8.3984 120.7302 64.2886 36.9468 178.5258 91 R 3.7967 7.7080 117.1355 59.2597 30.0847 177.9047 92 R 3.2052 7.2214 118.1741 59.8616 29.7803 177.8737 93 Q 3.8309 7.9115 116.1478 59.8523 28.5658 179.8676 94 N 4.3064 8.0683 116.5400 56.4704 38.4262 177.0998 95 Y 4.3003 7.9932 118.5352 61.2383 37.8376 177.5646 96 E 3.5606 8.4527 119.4433 58.8846 29.5015 178.1629 97 S 4.7832 7.3693 111.1135 57.8962 63.5885 174.3319 98 L 4.7264 8.5715 120.8703 54.7498 42.8970 178.9158 99 S 4.4853 7.6870 114.5335 58.6948 63.3885 175.2207 100 K 4.2536 8.2523 115.8395 56.9588 34.0092 176.1909 *101 R 4.1415 8.2261 120.6850 56.1652 30.0213 174.9993 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 2 P 0.00 4.36 0.00 2.20 2.15 0.00 3.72 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 1.89 2.00 0.00 3 K 9.07 3.95 0.00 1.85 1.96 0.00 1.75 0.00 0.00 1.80 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.48 7.81 4 K 8.05 4.73 0.00 2.02 1.97 0.00 1.47 0.00 0.00 1.59 0.00 0.00 2.85 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.50 1.55 7.81 5 V 8.40 4.90 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 0.88 0.00 0.00 1.01 0.00 0.00 6 L 8.51 4.81 0.00 1.12 1.13 0.74 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 7 T 8.53 4.46 4.18 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 1.18 0.00 0.00 8 G 7.60 3.92 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 0.00 9 V 7.88 5.01 2.02 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 1.01 0.00 0.00 0.90 0.00 0.00 10 V 8.29 4.31 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 0.70 0.00 0.00 1.06 0.00 0.00 11 V 8.61 4.47 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 0.33 0.00 0.00 0.71 0.00 0.00 12 S 7.83 5.75 0.00 3.99 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 13 D 7.66 5.08 0.00 2.93 2.90 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 14 K 7.84 4.60 0.00 1.79 1.89 0.00 1.71 0.00 0.00 1.72 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.48 7.81 15 M 8.20 4.75 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.50 0.00 16 Q 8.52 4.31 0.00 2.06 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.41 0.00 0.00 0.00 0.00 0.00 2.37 2.39 0.00 17 K 9.87 4.75 0.00 2.01 2.00 0.00 2.00 0.00 0.00 1.96 0.00 0.00 2.90 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.51 1.40 7.81 18 T 7.63 5.77 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 1.29 0.00 0.00 19 V 8.14 4.61 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 0.96 0.00 0.00 0.93 0.00 0.00 20 T 8.91 4.44 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 21 V 8.78 4.68 2.05 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 0.96 0.00 0.00 0.90 0.00 0.00 22 L 9.12 4.82 0.00 1.35 1.31 0.84 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 23 V 8.72 4.50 2.22 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 0.92 0.00 0.00 0.90 0.00 0.00 24 E 8.80 4.39 0.00 1.90 1.89 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 2.33 2.32 0.00 25 R 8.52 4.72 0.00 1.93 2.05 0.00 3.06 0.00 0.00 3.24 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 26 Q 8.53 4.77 0.00 2.31 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.71 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 27 F 7.99 4.69 0.00 3.31 3.16 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 0.00 0.00 0.00 0.00 28 P 0.00 4.50 0.00 2.11 2.04 0.00 3.82 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 2.06 2.07 0.00 29 H 8.16 4.09 0.00 3.25 3.27 0.00 5.62 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 30 P 0.00 4.36 0.00 2.30 2.30 0.00 3.51 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 1.88 1.99 0.00 31 L 8.47 4.84 0.00 1.76 2.13 0.98 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 8.22 4.37 0.00 2.38 2.79 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 33 G 8.29 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 34 K 7.63 3.76 0.00 1.81 1.78 0.00 1.75 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.47 7.81 35 V 8.23 3.73 2.04 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 0.74 0.00 0.00 0.95 0.00 0.00 36 I 7.86 4.20 1.70 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 1.06 1.17 0.17 0.00 0.00 37 K 8.07 4.87 0.00 1.79 1.69 0.00 1.95 0.00 0.00 1.94 0.00 0.00 2.90 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.37 1.43 7.81 38 R 7.40 4.64 0.00 2.17 1.89 0.00 3.26 0.00 0.00 3.29 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.45 0.00 39 S 8.79 5.94 0.00 3.90 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 40 K 8.24 4.54 0.00 1.73 1.61 0.00 1.44 0.00 0.00 1.36 0.00 0.00 2.13 0.00 0.00 2.60 0.00 0.00 0.00 0.00 0.54 1.15 7.81 41 K 8.13 5.56 0.00 1.53 1.60 0.00 1.74 0.00 0.00 2.16 0.00 0.00 2.78 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.13 1.16 7.81 42 Y 8.71 4.62 0.00 2.74 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 43 L 8.58 5.07 0.00 1.75 1.65 0.99 0.81 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 44 A 8.55 5.14 1.25 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 0.00 0.00 45 H 8.75 5.02 0.00 3.31 3.25 0.00 5.81 0.00 0.00 0.00 0.00 6.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 D 8.96 5.28 0.00 2.81 2.54 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 0.00 47 P 0.00 4.00 0.00 2.25 2.31 0.00 3.78 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.03 0.00 48 E 7.34 4.58 0.00 1.99 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 0.00 2.16 2.26 0.00 49 E 6.72 3.85 0.00 2.03 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 0.00 2.33 2.28 0.00 50 K 8.64 4.27 0.00 1.55 1.83 0.00 1.21 0.00 0.00 1.56 0.00 0.00 2.93 0.00 0.00 2.47 0.00 0.00 0.00 0.00 1.11 0.23 7.81 51 Y 8.29 4.45 0.00 3.15 2.95 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 0.00 0.00 0.00 52 K 8.47 4.32 0.00 1.99 1.98 0.00 1.32 0.00 0.00 1.58 0.00 0.00 2.84 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.40 7.81 53 L 8.29 4.18 0.00 1.77 1.66 0.98 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 54 G 8.16 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 55 D 8.04 4.75 0.00 2.73 2.68 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 0.00 0.00 0.00 0.00 56 V 8.32 5.04 2.07 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 1.20 0.00 0.00 0.92 0.00 0.00 57 V 7.57 4.13 1.74 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 0.24 0.00 0.00 0.81 0.00 0.00 58 E 8.44 4.99 0.00 1.79 1.72 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 2.14 2.19 0.00 59 I 8.82 5.03 1.49 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.97 0.97 0.00 0.00 60 I 8.44 5.01 1.90 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.67 1.01 0.00 0.00 61 E 9.27 3.38 0.00 2.24 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 2.00 0.00 62 S 7.37 4.81 0.00 3.72 3.67 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 63 R 8.53 3.82 0.00 1.71 1.80 0.00 3.40 0.00 0.00 3.19 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.58 0.00 64 P 0.00 4.23 0.00 2.04 1.98 0.00 3.62 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.09 0.00 65 I 8.26 4.40 1.85 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 1.27 0.70 0.77 0.00 0.00 66 S 7.40 4.63 0.00 4.01 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 K 7.74 4.02 0.00 1.81 1.74 0.00 1.87 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.43 7.81 68 R 8.67 3.75 0.00 1.94 1.99 0.00 3.29 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.67 0.00 69 K 8.23 4.66 0.00 1.89 1.78 0.00 1.68 0.00 0.00 1.69 0.00 0.00 3.09 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.39 1.65 7.81 70 R 8.29 5.12 0.00 1.77 1.45 0.00 3.26 0.00 0.00 3.35 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.58 0.00 71 F 7.80 5.19 0.00 2.98 2.82 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 0.00 0.00 0.00 72 R 8.49 5.09 0.00 1.75 1.82 0.00 3.17 0.00 0.00 3.26 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.62 0.00 73 V 7.83 3.77 1.78 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 -0.50 0.00 0.00 0.72 0.00 0.00 74 L 9.31 4.27 0.00 1.64 1.73 0.92 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 75 R 7.37 4.68 0.00 1.92 1.99 0.00 3.04 0.00 0.00 3.28 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 76 L 8.82 4.39 0.00 2.07 1.76 1.16 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 77 V 8.34 4.59 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 0.81 0.00 0.00 0.98 0.00 0.00 78 E 8.29 4.71 0.00 2.28 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 0.00 2.16 2.06 0.00 79 S 7.75 4.98 0.00 3.87 3.83 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 80 G 8.18 3.94 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 0.00 81 R 7.72 5.07 0.00 2.26 1.87 0.00 3.32 0.00 0.00 3.63 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.67 0.00 82 M 8.37 3.90 0.00 2.04 2.14 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 2.56 0.00 83 D 7.77 4.36 0.00 2.69 2.87 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 84 L 8.44 3.91 0.00 1.72 1.81 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 85 V 7.48 3.69 2.35 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 1.12 0.00 0.00 1.02 0.00 0.00 86 E 8.39 4.30 0.00 2.15 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 2.50 2.51 0.00 87 K 7.52 3.35 0.00 1.93 1.95 0.00 1.72 0.00 0.00 1.64 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.65 7.81 88 Y 7.74 4.43 0.00 3.02 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 89 L 9.08 3.59 0.00 1.64 1.64 0.93 0.73 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 90 I 8.40 3.64 1.86 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.40 0.91 0.00 0.00 91 R 7.71 3.80 0.00 1.67 1.65 0.00 3.27 0.00 0.00 3.33 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 92 R 7.22 3.21 0.00 1.35 1.78 0.00 2.91 0.00 0.00 3.03 7.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.54 0.00 93 Q 7.91 3.83 0.00 2.29 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.32 0.00 0.00 0.00 0.00 0.00 2.33 2.33 0.00 94 N 8.07 4.31 0.00 2.96 2.94 0.00 0.00 7.18 8.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 Y 7.99 4.30 0.00 3.14 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 E 8.45 3.56 0.00 1.92 2.22 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 2.34 2.37 0.00 97 S 7.37 4.78 0.00 4.09 3.93 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 98 L 8.57 4.73 0.00 1.53 1.66 0.95 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 99 S 7.69 4.49 0.00 3.97 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 0.00 100 K 8.25 4.25 0.00 1.71 1.74 0.00 1.76 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.39 7.81 *101 R 8.23 4.14 0.00 1.57 1.74 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.