NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9554 8.1976 109.7403 45.2491 0.0000 174.6564 2 D 4.5926 8.8934 126.2339 52.8568 40.7029 172.8921 3 V 3.6372 8.2638 121.6103 66.7150 32.2860 177.9158 4 A 3.9353 7.5759 117.7986 55.8085 18.0370 179.0926 5 K 3.8629 8.2661 116.1097 59.5343 31.9623 179.0677 6 G 3.7416 8.0312 105.4199 47.8906 0.0000 175.5982 7 K 2.4800 8.1930 122.7059 58.0212 32.3449 178.5564 8 K 3.8812 8.0101 119.6896 60.2934 32.0142 178.3800 9 T 3.9082 8.1641 115.9297 66.1992 68.2892 176.7771 10 F 3.9970 9.5042 122.4280 61.4979 39.0823 177.7793 11 V 3.4959 9.5508 109.9584 63.9894 31.2848 178.5489 12 Q 4.0674 7.7740 117.3169 58.5855 28.7673 177.9132 13 K 4.4759 7.8691 116.3158 56.7495 34.1318 177.0406 14 C 4.2483 7.9679 114.9374 62.2129 29.2487 177.7186 15 A 2.5800 6.2478 118.3621 52.7199 20.0777 177.6094 16 Q 4.1340 7.7991 116.2016 56.9034 30.8981 176.9118 17 C 4.2153 8.6333 117.7336 59.6199 31.3058 175.1286 18 H 4.2156 8.8646 109.5068 55.2462 30.9057 175.5082 19 T 4.5932 8.2095 117.5774 61.9943 68.1905 175.8812 20 V 4.8631 7.9202 126.9472 62.1140 32.3634 171.8200 21 E 4.4615 7.9688 124.2748 56.3210 30.4080 177.1005 *22 N 4.5016 8.4559 116.4468 53.4573 36.2691 171.3219 23 G 3.4624 7.5482 112.2399 46.7412 0.0000 176.0468 24 G 3.5439 7.1667 109.2072 48.7688 0.0000 175.0023 25 K 5.3566 7.6903 112.8277 54.9243 33.1706 176.4289 26 H 4.8677 7.7789 124.3778 56.5651 28.1337 175.2970 27 K 3.7262 9.6881 118.6440 58.3805 32.7000 175.9086 28 V 3.7726 8.4563 119.9370 63.4059 28.0675 170.9769 29 G 3.8704 8.8661 103.2758 43.9416 0.0000 172.0453 30 P 3.9073 0.0000 0.0000 61.5008 32.0115 175.0852 31 N 4.4432 8.9600 116.9901 54.7541 39.3610 174.7409 32 L 4.6292 8.4248 124.8548 56.2364 42.1862 177.7045 33 W 3.8321 8.0462 110.6597 59.2537 30.1147 178.1318 34 G 4.0542 8.0920 109.6137 47.0082 0.0000 173.9032 35 L 3.6876 6.7701 121.6555 57.7831 42.7758 178.2476 36 F 4.4528 7.4619 122.7458 58.8173 37.8333 174.4275 37 G 3.9878 8.3798 118.2565 44.0436 0.0000 170.5668 38 R 4.3238 7.3205 114.6644 55.9321 32.8419 175.5340 39 K 4.4493 8.3981 121.7187 55.1977 34.9728 174.2443 40 T 4.0526 9.2867 115.4592 59.4978 68.0984 175.3113 41 G 2.8714 9.2665 116.1578 47.3482 0.0000 173.5094 42 Q 2.8908 7.6936 120.7319 57.1481 26.7160 176.4880 43 A 4.3357 8.5808 127.2129 52.8056 22.0482 174.8304 44 E 4.5725 9.4676 118.3649 56.5941 27.7315 174.3409 45 G 3.8466 8.3053 109.3306 45.6849 0.0000 171.5193 46 Y 4.4700 8.8101 130.6987 57.5355 39.1213 174.8546 47 S 4.6570 10.0685 109.8547 57.4031 63.0603 173.1411 48 Y 4.3146 8.6518 125.6117 56.9254 38.2193 167.3180 49 T 4.4728 8.0220 110.2073 61.4453 71.7223 173.3894 50 D 4.7085 7.6829 123.8900 52.6389 43.1717 176.6449 51 A 3.7379 8.4399 123.7066 54.0098 17.8613 176.1322 52 N 4.5616 8.2973 125.2446 53.1226 38.3969 178.3368 53 K 3.7798 8.4415 115.2528 58.1590 33.5246 182.3449 54 S 3.1233 10.4918 118.3551 59.7630 64.3739 173.2727 55 K 4.5787 9.1939 118.7981 57.9742 34.3196 174.0716 56 G 3.7653 8.6303 104.5531 46.6493 0.0000 172.0321 57 I 3.9257 6.7773 117.6053 59.1812 42.2967 177.4799 58 V 3.8593 7.4479 114.7592 60.0600 33.1674 170.8992 59 W 5.0899 9.6185 127.2643 57.5862 29.3977 174.6912 60 N 4.6149 8.8939 122.8492 51.8006 41.6225 172.8478 61 E 3.6569 9.3047 118.5305 58.2509 31.1793 181.2035 62 N 3.4237 8.1930 107.5048 54.8249 39.9995 177.0724 63 T 4.5122 8.7446 126.1226 66.5765 69.0140 173.5026 64 L 3.9068 7.9120 120.3872 57.7055 41.6487 178.9682 65 M 4.0029 8.0249 118.2034 58.5413 31.7170 178.0223 66 E 3.8408 7.8009 117.2136 59.8699 28.6805 178.9026 67 Y 4.0225 8.4904 119.7346 60.5347 38.7298 177.1037 68 L 3.8255 8.0962 119.0174 58.1475 41.9621 178.4599 69 E 3.0981 8.1766 111.2174 57.9902 30.1550 176.9733 70 N 4.2691 5.8958 105.1457 51.9654 41.1629 174.4171 71 P 4.4436 0.0000 0.0000 63.2729 31.1456 176.9583 72 K 4.2652 8.3218 120.4603 55.9458 30.9223 174.3796 73 K 3.8811 7.8032 123.4333 56.6815 29.7871 172.6667 74 Y 3.9337 9.4855 122.8004 57.5735 37.0481 169.3578 75 I 3.1236 8.3665 121.0377 60.2681 36.4626 172.1322 76 P 4.4749 0.0000 0.0000 66.0826 30.9590 175.3080 77 G 4.2031 9.2444 112.2341 45.4681 0.0000 173.2616 78 T 4.8704 8.0920 115.4997 61.3928 67.7534 174.8774 79 K 4.2014 8.9480 125.8793 57.4664 32.6737 176.2065 80 M 4.3084 7.8070 118.2384 54.2589 31.7651 176.5625 81 I 3.9169 8.3229 125.1199 61.4353 35.6399 174.4365 82 F 4.8602 8.1168 125.2756 55.6094 41.9774 173.4724 83 A 3.9648 7.3765 130.1733 52.8819 19.7818 179.3934 84 G 3.8762 7.5408 102.6930 43.9681 0.0000 173.2878 85 I 3.1566 9.2066 117.0959 61.9672 33.5913 173.5959 86 K 4.6720 7.4848 113.7552 56.3713 33.6372 176.9670 87 K 4.4864 7.4563 119.6525 56.1178 34.4473 176.1842 88 K 4.0715 8.0006 123.4631 58.8927 33.6665 178.3967 89 G 3.6472 7.2996 104.2404 48.8909 0.0000 175.0432 90 E 3.9675 8.2644 117.8994 59.0204 29.9313 178.7365 91 R 4.1875 8.5635 119.5069 58.8189 30.0866 178.5402 92 Q 3.5579 8.7351 114.4865 59.5703 29.0216 179.1566 93 D 4.3926 8.8211 120.8495 57.1813 41.2974 177.9937 94 L 3.9194 9.0345 120.3309 58.0144 41.5852 179.1562 95 V 3.5570 8.0622 116.8804 66.2910 31.9687 178.5847 96 A 4.1133 8.4925 120.6519 55.0339 18.1884 178.5042 97 Y 4.2768 8.5645 118.5490 61.5839 38.7667 178.6004 98 L 3.7830 7.9536 118.9499 57.5026 41.6271 179.1792 99 K 4.0700 7.8492 118.0392 59.8508 32.1570 178.7019 100 S 4.1056 7.7313 112.0366 61.1557 62.5042 175.7123 101 A 3.8541 7.5471 122.0634 55.7571 18.4139 178.5157 102 T 3.6123 7.2637 112.8140 66.9570 69.0922 174.7545 103 S 4.2202 7.4451 120.7487 58.6565 63.1218 174.1212 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 1 G 8.20 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 0.00 0.00 0.00 2 D 8.89 4.59 0.00 3.21 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 3 V 8.26 3.64 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 0.90 0.00 0.00 0.95 0.00 0.00 4 A 7.58 3.94 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 K 8.27 3.86 0.00 1.85 2.11 0.00 1.75 0.00 0.00 2.13 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.52 1.54 7.81 6 G 8.03 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 0.00 0.00 0.00 7 K 8.19 2.48 0.00 2.30 2.10 0.00 1.82 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.46 1.50 7.81 8 K 8.01 3.88 0.00 1.84 1.97 0.00 1.76 0.00 0.00 1.81 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.56 7.81 9 T 8.16 3.91 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 1.20 0.00 0.00 10 F 9.50 4.00 0.00 1.70 2.44 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 0.00 11 V 9.55 3.50 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 0.93 0.00 0.00 0.90 0.00 0.00 12 Q 7.77 4.07 0.00 2.20 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.78 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 13 K 7.87 4.48 0.00 1.77 2.00 0.00 1.78 0.00 0.00 1.73 0.00 0.00 3.02 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.37 1.59 7.81 14 C 7.97 4.25 0.00 2.84 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 15 A 6.25 2.58 1.01 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 0.00 0.00 16 Q 7.80 4.13 0.00 2.10 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.84 0.00 0.00 0.00 0.00 0.00 2.25 2.30 0.00 17 C 8.63 4.22 0.00 2.75 2.34 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 0.00 18 H 8.86 4.22 0.00 3.32 3.43 0.00 5.75 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 T 8.21 4.59 4.29 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 0.00 0.00 0.00 1.25 0.00 0.00 20 V 7.92 4.86 2.18 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 0.68 0.00 0.00 0.86 0.00 0.00 21 E 7.97 4.46 0.00 1.93 1.87 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 2.23 2.33 0.00 *22 N 8.46 4.50 0.00 2.65 2.74 0.00 0.00 6.60 8.34 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 23 G 7.55 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.17 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 0.00 0.00 0.00 0.00 25 K 7.69 5.36 0.00 1.93 2.02 0.00 1.18 0.00 0.00 2.35 0.00 0.00 3.06 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.20 1.19 7.81 26 H 7.78 4.87 0.00 3.03 3.13 0.00 5.88 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 K 9.69 3.73 0.00 1.93 2.16 0.00 1.51 0.00 0.00 1.64 0.00 0.00 3.03 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.24 1.30 7.81 28 V 8.46 3.77 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 0.69 0.00 0.00 0.91 0.00 0.00 29 G 8.87 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 30 P 0.00 3.91 0.00 1.92 1.73 0.00 3.72 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.86 0.00 31 N 8.96 4.44 0.00 2.77 3.03 0.00 0.00 6.90 7.78 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 32 L 8.42 4.63 0.00 1.62 1.58 0.79 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 33 W 8.05 3.83 0.00 3.30 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 34 G 8.09 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 35 L 6.77 3.69 0.00 1.97 1.83 0.63 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 36 F 7.46 4.45 0.00 2.70 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 37 G 8.38 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 38 R 7.32 4.32 0.00 1.75 1.91 0.00 2.84 0.00 0.00 3.34 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.65 0.00 39 K 8.40 4.45 0.00 1.60 1.61 0.00 1.76 0.00 0.00 1.63 0.00 0.00 2.71 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.17 1.23 7.81 40 T 9.29 4.05 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 0.63 0.00 0.00 41 G 9.27 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 0.00 0.00 0.00 42 Q 7.69 2.89 0.00 2.01 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.92 0.00 0.00 0.00 0.00 0.00 2.27 2.28 0.00 43 A 8.58 4.34 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 E 9.47 4.57 0.00 2.47 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.32 0.00 45 G 8.31 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 0.00 0.00 0.00 46 Y 8.81 4.47 0.00 2.72 2.36 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 0.00 0.00 0.00 0.00 47 S 10.07 4.66 0.00 4.17 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 0.00 48 Y 8.65 4.31 0.00 2.90 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 49 T 8.02 4.47 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 1.25 0.00 0.00 50 D 7.68 4.71 0.00 2.66 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.44 3.74 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 52 N 8.30 4.56 0.00 2.66 2.79 0.00 0.00 7.14 7.61 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 53 K 8.44 3.78 0.00 1.84 1.14 0.00 1.60 0.00 0.00 1.66 0.00 0.00 2.76 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.48 1.28 7.81 54 S 10.49 3.12 0.00 3.78 3.56 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.19 4.58 0.00 1.70 1.79 0.00 1.80 0.00 0.00 1.53 0.00 0.00 2.51 0.00 0.00 2.49 0.00 0.00 0.00 0.00 1.14 1.31 7.81 56 G 8.63 3.77 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 0.00 0.00 0.00 57 I 6.78 3.93 1.54 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.07 0.60 0.00 0.00 58 V 7.45 3.86 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 0.54 0.00 0.00 0.87 0.00 0.00 59 W 9.62 5.09 0.00 3.27 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 60 N 8.89 4.61 0.00 2.65 2.69 0.00 0.00 7.25 7.65 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 61 E 9.30 3.66 0.00 2.01 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 0.00 2.33 2.32 0.00 62 N 8.19 3.42 0.00 2.86 2.61 0.00 0.00 6.49 7.05 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 63 T 8.74 4.51 4.40 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 64 L 7.91 3.91 0.00 2.07 1.69 0.60 0.93 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 65 M 8.02 4.00 0.00 2.11 2.21 0.00 0.00 0.00 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 2.71 0.00 66 E 7.80 3.84 0.00 2.24 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 2.54 2.84 0.00 67 Y 8.49 4.02 0.00 2.56 2.75 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 68 L 8.10 3.83 0.00 1.89 1.75 0.97 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 69 E 8.18 3.10 0.00 2.10 1.84 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 2.33 2.45 0.00 70 N 5.90 4.27 0.00 2.85 2.87 0.00 0.00 7.25 7.64 0.00 0.00 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 P 0.00 4.44 0.00 2.11 2.02 0.00 3.70 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 2.10 1.93 0.00 72 K 8.32 4.27 0.00 1.72 1.81 0.00 1.70 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.44 1.38 7.81 73 K 7.80 3.88 0.00 1.88 2.23 0.00 1.81 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.34 1.43 7.81 74 Y 9.49 3.93 0.00 3.13 3.29 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 0.00 0.00 0.00 0.00 75 I 8.37 3.12 1.96 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.96 nan 0.00 0.00 76 P 0.00 4.47 0.00 2.26 2.39 0.00 3.78 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 77 G 9.24 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 0.00 0.00 0.00 0.00 78 T 8.09 4.87 4.51 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 79 K 8.95 4.20 0.00 1.71 1.23 0.00 1.43 0.00 0.00 1.33 0.00 0.00 3.00 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.32 1.34 7.81 80 M 7.81 4.31 0.00 2.30 2.17 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.53 0.00 81 I 8.32 3.92 1.88 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 1.30 0.42 0.92 0.00 0.00 82 F 8.12 4.86 0.00 2.69 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 A 7.38 3.96 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 G 7.54 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 0.00 0.00 0.00 85 I 9.21 3.16 2.03 0.00 0.00 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 1.60 1.04 0.95 0.00 0.00 86 K 7.48 4.67 0.00 1.80 1.82 0.00 1.50 0.00 0.00 1.61 0.00 0.00 2.71 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.26 1.36 7.81 87 K 7.46 4.49 0.00 1.75 1.65 0.00 1.75 0.00 0.00 1.87 0.00 0.00 2.98 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.39 1.38 7.81 88 K 8.00 4.07 0.00 2.00 1.91 0.00 1.60 0.00 0.00 1.82 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.50 1.51 7.81 89 G 7.30 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 90 E 8.26 3.97 0.00 2.04 2.03 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 2.41 2.37 0.00 91 R 8.56 4.19 0.00 1.95 1.84 0.00 3.13 0.00 0.00 3.22 7.87 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 Q 8.74 3.56 0.00 2.34 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.51 0.00 0.00 0.00 0.00 0.00 2.36 2.48 0.00 93 D 8.82 4.39 0.00 3.10 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 94 L 9.03 3.92 0.00 1.83 1.60 1.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 95 V 8.06 3.56 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 0.96 0.00 0.00 0.99 0.00 0.00 96 A 8.49 4.11 1.36 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 0.00 0.00 0.00 0.00 0.00 0.00 97 Y 8.56 4.28 0.00 2.91 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 98 L 7.95 3.78 0.00 1.82 1.58 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 99 K 7.85 4.07 0.00 2.11 1.98 0.00 1.96 0.00 0.00 1.67 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.62 1.85 7.81 100 S 7.73 4.11 0.00 3.87 3.70 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 0.00 0.00 0.00 0.00 101 A 7.55 3.85 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.26 3.61 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 0.80 0.00 0.00 103 S 7.45 4.22 0.00 3.95 3.77 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 * Residues marked with a * may have inaccurate shift predictions.