NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4292 8.3193 115.4138 58.5292 64.2428 172.9292 -1 N 4.6384 8.5134 115.4305 52.3927 38.3331 173.4223 0 A 4.6934 7.0598 130.4729 52.1291 17.8844 182.4375 0 S 4.8434 7.1298 122.3729 57.9291 62.5844 179.2375 3 K 4.0638 8.2546 122.0889 59.4867 31.7533 179.4757 4 L 3.9380 7.7898 120.1936 58.2435 42.0941 178.6742 5 Q 3.9647 8.0473 119.0079 59.1442 29.0305 177.9855 6 Q 4.0339 8.0547 118.8581 59.0083 28.7229 178.6077 7 I 3.8509 7.9927 120.8850 64.2324 37.2381 178.3479 8 L 4.0141 8.2357 120.1409 58.2249 41.4502 179.7655 9 T 3.9133 8.3307 115.9441 66.8134 68.3175 176.1323 10 Y 4.1281 8.2664 121.4591 60.5956 38.6984 178.0342 11 L 3.8312 8.3544 120.3345 57.6706 41.6475 179.1422 12 E 3.8751 8.0633 119.0763 59.2807 29.4237 178.9555 13 S 4.2231 7.8207 112.8144 60.5149 63.3560 175.1708 14 E 4.1321 7.8965 120.2879 54.8105 29.9490 175.8169 15 K 3.7571 7.3922 117.1183 57.4255 30.0899 175.3097 16 L 4.5983 7.8341 117.4116 53.5232 43.8492 177.0971 17 D 4.7663 8.8650 122.1853 56.5282 42.3861 176.7036 18 V 4.8816 7.4493 115.0127 60.6476 34.6500 172.1579 19 A 5.2029 9.1606 124.5302 50.2080 21.7454 175.4991 20 V 4.5505 8.9229 122.2930 61.1218 34.1159 174.3722 21 V 4.7077 8.7691 129.3507 61.4696 32.6254 176.1461 22 S 4.5745 9.2904 121.1848 58.0851 65.1334 173.9161 23 D 4.6362 8.6508 122.2100 52.7947 41.8714 174.8375 24 P 4.2975 0.0000 0.0000 65.6892 31.2879 178.7665 25 V 3.7425 8.1778 117.1872 66.4050 31.3840 178.3217 26 T 4.0576 7.8466 115.0276 66.6081 68.4057 176.6594 27 I 3.8055 8.3089 122.2855 64.5256 37.1138 177.9886 28 N 4.6920 8.6361 119.4781 56.2716 38.5777 176.0996 29 Y 4.2084 8.1439 120.2041 60.9807 38.9582 178.0010 30 L 4.0492 8.2213 118.5921 56.5854 41.9539 177.7146 31 T 4.5564 7.7172 105.6684 59.9415 70.1284 175.0567 32 G 3.8545 8.9346 110.1035 45.6514 0.0000 172.7955 33 F 4.6505 8.3508 123.0250 56.4288 39.9868 173.7428 34 Y 4.3525 7.7457 129.1456 55.5610 40.3855 174.5965 35 S 3.8347 6.7224 119.7452 56.6504 65.4174 172.7226 36 D 4.3751 8.0923 127.1616 52.1867 40.8718 174.0677 37 P 4.5023 0.0000 0.0000 62.5901 33.6329 179.1895 38 H 3.9019 8.4776 117.3654 57.3823 28.4375 176.0273 39 E 4.2845 9.3859 126.8241 57.9980 30.5758 177.2414 40 R 4.3747 7.8396 119.0294 55.6205 31.0163 175.9352 41 Q 4.1074 8.7586 119.9851 55.1996 30.1759 175.4457 *43 F 4.6417 8.0994 116.0653 57.5701 40.8193 174.0579 44 L 5.0321 8.7625 124.4150 53.6909 44.0526 174.9518 45 F 4.9937 9.3384 125.9815 56.0145 41.1272 175.0111 46 V 4.4211 8.9512 125.7496 61.3735 32.5025 175.0684 47 L 4.8965 8.4625 127.7522 53.9236 42.5752 177.1432 48 A 4.1296 8.5094 123.1186 54.1917 18.8676 178.5535 49 D 4.8593 7.9063 112.0022 53.5260 42.3037 174.6725 50 Q 4.5375 7.6773 116.3998 54.9048 31.3089 173.5124 51 E 4.0973 8.4487 117.2712 55.8824 29.8751 175.1194 52 P 4.6444 0.0000 0.0000 62.1045 32.9458 175.2507 53 L 5.0889 8.8321 122.0839 53.4884 45.1715 174.5909 54 L 5.1162 9.3920 128.9125 53.6450 43.9746 174.4804 55 F 5.5326 9.6477 129.3665 56.7338 41.1835 174.8629 56 V 4.5761 8.0167 117.9497 58.8062 36.6336 173.1857 57 P 4.1164 0.0000 0.0000 62.3584 32.0851 177.6490 58 A 3.8423 8.1523 122.7170 55.3829 17.9674 180.2791 59 L 4.0444 7.7076 115.5152 56.8110 42.0102 178.1322 60 E 4.4882 8.1435 117.8664 56.3404 29.9731 177.9235 61 V 3.4324 7.4886 119.6823 65.8602 31.4913 177.4246 62 E 3.8431 7.9986 118.4391 59.3301 29.3941 178.6474 63 R 3.9171 7.8867 116.7046 59.2358 30.5697 177.7819 64 A 3.2614 8.1317 120.9849 55.1048 18.0614 179.9028 65 S 3.9968 8.1261 112.8305 61.0994 62.9205 176.2809 66 S 4.3856 7.6085 114.6738 59.8744 63.2932 175.8582 67 T 4.2212 7.5460 119.2560 64.3396 68.7957 174.8875 68 V 4.2743 6.7794 111.4317 59.3858 34.6834 175.3748 69 S 4.4133 8.0170 114.4353 58.2989 63.8513 174.0145 70 F 4.9673 6.6180 116.3050 54.8181 40.0261 173.6165 71 P 4.5311 0.0000 0.0000 62.8323 32.3289 175.8405 72 V 4.9219 8.3579 122.3310 61.1203 34.3349 174.6973 73 V 4.4978 8.9214 126.8289 61.0862 34.6623 174.5343 74 G 4.9638 8.7009 113.5891 44.3599 0.0000 171.5031 75 Y 5.2023 7.8341 116.4000 55.3789 41.7952 174.8988 76 V 4.1886 9.0639 114.9192 59.6026 33.9995 176.8399 77 D 4.3078 8.6161 121.6945 57.4697 40.6621 178.3258 78 S 4.3949 7.9475 111.2676 59.3188 63.7374 173.9752 79 E 4.4272 8.1274 121.3304 55.4362 30.7397 175.7719 80 N 4.6725 8.4782 119.9010 52.0323 39.9608 174.1116 81 P 3.7681 0.0000 0.0000 65.5252 31.1936 178.3870 82 W 4.2269 7.0763 118.1014 59.7671 29.0467 178.3862 83 Q 3.8864 8.3059 117.8815 58.5988 28.0208 178.6179 84 K 3.9172 7.9741 120.8368 59.2881 32.2033 179.0742 85 I 3.1768 7.5055 120.3712 64.0831 36.7551 178.2347 86 K 3.6322 7.5819 119.0009 59.8370 31.9986 178.1013 87 H 4.4613 7.9215 115.1616 58.3035 28.7842 177.2131 88 A 4.2000 7.9591 122.1691 53.6946 18.5553 178.0841 89 L 4.1818 7.1391 116.7169 53.4352 42.3899 175.2817 90 P 4.4407 0.0000 0.0000 63.4233 31.8770 177.1446 91 Q 4.3159 8.3070 120.2155 54.6793 27.0816 174.6077 92 L 4.2892 7.3199 120.6186 52.6449 44.5615 175.8593 93 D 4.4282 7.9175 119.1699 53.0452 40.1961 176.1281 94 F 4.4466 8.5227 126.6798 56.7654 38.1634 175.6422 95 K 4.3461 8.5751 126.2289 57.8493 33.7967 177.2439 96 R 4.8918 8.5892 118.9767 54.3823 34.3824 174.6762 97 V 4.6353 8.6174 122.9130 60.8204 35.3055 173.7904 98 A 5.3690 8.6501 127.7072 50.4590 21.8935 175.8756 99 V 5.1159 8.8245 113.2516 58.6547 37.2101 175.1299 100 E 4.6835 8.8742 121.7382 55.4948 28.8158 177.7987 101 F 4.3517 9.1077 124.1331 60.4803 39.1554 176.5953 102 D 4.6615 7.8605 117.9209 55.1893 41.0325 176.3008 103 N 4.7786 7.9050 116.1864 54.1353 41.1560 174.1743 104 L 4.2206 8.1875 121.1496 54.4501 42.4106 177.1266 105 I 4.1295 8.2353 120.2487 60.3837 39.9863 176.7527 106 L 3.9316 8.3502 120.6615 58.0477 41.4435 179.8911 107 T 3.9366 7.8753 109.4803 64.7446 68.6967 176.6939 108 K 4.3058 8.1227 120.9138 59.2589 32.2346 178.4916 109 Y 4.0737 8.3441 120.2941 61.1210 38.4631 177.9864 110 H 3.9083 8.1655 116.6025 58.3165 29.0269 177.7078 111 G 2.0000 7.3016 107.6372 46.9359 0.0000 175.8502 112 L 3.9135 7.6010 121.6416 57.1225 41.4780 179.5809 113 K 4.2007 7.8022 118.5095 58.8348 31.6020 178.9209 114 T 3.9610 7.1853 109.3366 63.6476 69.0374 176.9566 115 V 3.6013 7.2053 120.2667 64.2689 32.5111 176.1429 116 F 4.8787 8.0734 120.1257 55.5786 38.1872 175.8183 117 E 4.4663 8.7496 123.6153 57.9172 29.8511 177.9648 118 T 4.6180 7.8687 107.1655 61.0455 69.3185 173.5927 119 A 4.4437 7.6800 122.5897 52.4300 19.4722 178.1078 120 E 4.5303 8.9158 119.8241 55.9358 31.5267 175.7619 121 F 5.1259 9.0461 121.1263 56.2460 40.8999 175.1884 122 D 4.9433 9.3582 124.4504 52.9459 43.7408 174.7387 123 N 4.3593 8.0524 118.4174 52.4712 39.2345 175.0263 124 L 4.3602 8.9188 127.4086 56.5546 42.5067 178.5390 125 T 3.8321 7.9711 116.1900 66.5954 68.3847 174.4570 126 P 4.4825 0.0000 0.0000 64.8761 31.1115 178.6180 127 R 3.6638 7.6954 116.4025 59.4024 29.9913 178.2302 128 I 3.8729 7.2260 118.4182 64.3416 36.9054 177.9139 129 Q 4.0907 8.3479 119.3813 58.7491 28.5557 180.0245 130 R 3.8018 8.0306 119.9306 56.2648 29.7299 178.1120 *132 R 4.2980 8.0633 116.4534 55.5271 32.0200 176.9968 133 L 4.3325 7.9338 116.3143 55.0992 41.4492 176.7688 134 I 4.3555 7.1358 119.9844 59.2553 38.4480 175.5214 135 K 4.1635 8.5897 125.5345 56.4996 32.0696 176.4902 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 S 8.32 4.43 0.00 4.00 3.98 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 0.00 0.00 0.00 -1 N 8.51 4.64 0.00 2.93 2.95 0.00 0.00 5.93 6.38 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 A 7.06 4.69 1.04 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 0.00 0.00 0.00 0 S 7.13 4.84 0.00 3.71 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 3 K 8.25 4.06 0.00 1.67 1.74 0.00 1.33 0.00 0.00 0.90 0.00 0.00 2.38 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.26 1.33 7.81 4 L 7.79 3.94 0.00 1.77 1.68 0.85 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 5 Q 8.05 3.96 0.00 2.17 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.68 0.00 0.00 0.00 0.00 0.00 2.44 2.47 0.00 6 Q 8.05 4.03 0.00 2.33 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.68 0.00 0.00 0.00 0.00 0.00 2.47 2.64 0.00 7 I 7.99 3.85 2.04 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 1.51 0.82 0.99 0.00 0.00 8 L 8.24 4.01 0.00 1.84 1.74 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 9 T 8.33 3.91 4.46 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 1.25 0.00 0.00 10 Y 8.27 4.13 0.00 3.12 3.24 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 11 L 8.35 3.83 0.00 1.86 1.85 1.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.06 3.88 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 2.28 2.28 0.00 13 S 7.82 4.22 0.00 4.04 3.95 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 14 E 7.90 4.13 0.00 1.49 1.71 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 0.00 1.68 1.47 0.00 15 K 7.39 3.76 0.00 1.80 1.82 0.00 1.64 0.00 0.00 1.66 0.00 0.00 2.98 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.32 1.32 7.81 16 L 7.83 4.60 0.00 1.50 1.51 0.77 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 17 D 8.86 4.77 0.00 2.78 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 18 V 7.45 4.88 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 0.19 0.00 0.00 1.09 0.00 0.00 19 A 9.16 5.20 1.29 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 0.00 0.00 20 V 8.92 4.55 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 0.66 0.00 0.00 1.08 0.00 0.00 21 V 8.77 4.71 2.13 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 1.12 0.00 0.00 0.98 0.00 0.00 22 S 9.29 4.57 0.00 4.15 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 0.00 23 D 8.65 4.64 0.00 2.81 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 24 P 0.00 4.30 0.00 2.22 2.06 0.00 3.68 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 2.06 2.07 0.00 25 V 8.18 3.74 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 1.12 0.00 0.00 1.01 0.00 0.00 26 T 7.85 4.06 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 1.33 0.00 0.00 27 I 8.31 3.81 2.12 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 1.51 0.79 1.12 0.00 0.00 28 N 8.64 4.69 0.00 3.15 3.15 0.00 0.00 6.39 8.25 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 29 Y 8.14 4.21 0.00 3.03 3.27 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 0.00 30 L 8.22 4.05 0.00 1.72 1.72 1.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 31 T 7.72 4.56 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 1.51 0.00 0.00 32 G 8.93 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 33 F 8.35 4.65 0.00 3.15 3.04 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 0.00 34 Y 7.75 4.35 0.00 3.01 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 35 S 6.72 3.83 0.00 3.32 3.45 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.09 4.38 0.00 2.62 2.42 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 0.00 37 P 0.00 4.50 0.00 2.43 2.20 0.00 3.77 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.88 0.00 38 H 8.48 3.90 0.00 3.28 2.81 0.00 5.65 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 39 E 9.39 4.28 0.00 2.12 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 2.29 2.29 0.00 40 R 7.84 4.37 0.00 1.96 1.96 0.00 3.05 0.00 0.00 3.00 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.59 0.00 41 Q 8.76 4.11 0.00 1.94 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.45 0.00 0.00 0.00 0.00 0.00 2.17 1.57 0.00 *43 F 8.10 4.64 0.00 2.70 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 0.00 0.00 0.00 0.00 44 L 8.76 5.03 0.00 1.86 1.58 1.07 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 45 F 9.34 4.99 0.00 3.09 3.05 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 46 V 8.95 4.42 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 0.91 0.00 0.00 0.91 0.00 0.00 47 L 8.46 4.90 0.00 1.77 1.66 1.06 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 48 A 8.51 4.13 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 49 D 7.91 4.86 0.00 2.61 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 50 Q 7.68 4.54 0.00 2.13 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.18 7.03 0.00 0.00 0.00 0.00 0.00 2.27 2.42 0.00 51 E 8.45 4.10 0.00 2.04 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 2.38 2.39 0.00 52 P 0.00 4.64 0.00 0.52 1.66 0.00 3.23 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 1.72 0.00 53 L 8.83 5.09 0.00 1.86 1.68 1.10 0.55 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 54 L 9.39 5.12 0.00 2.27 1.70 1.13 0.66 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 55 F 9.65 5.53 0.00 3.36 3.44 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 56 V 8.02 4.58 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 0.57 0.00 0.00 0.80 0.00 0.00 57 P 0.00 4.12 0.00 2.03 1.70 0.00 3.56 0.00 0.00 3.93 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 58 A 8.15 3.84 1.17 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 0.00 0.00 0.00 59 L 7.71 4.04 0.00 1.55 1.70 0.87 0.83 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 60 E 8.14 4.49 0.00 2.07 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 0.00 2.26 2.53 0.00 61 V 7.49 3.43 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 0.93 0.00 0.00 0.87 0.00 0.00 62 E 8.00 3.84 0.00 2.04 1.91 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 2.36 2.34 0.00 63 R 7.89 3.92 0.00 1.92 2.13 0.00 3.36 0.00 0.00 3.29 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.81 0.00 64 A 8.13 3.26 0.51 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 0.00 0.00 0.00 65 S 8.13 4.00 0.00 3.73 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 66 S 7.61 4.39 0.00 3.98 3.95 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 67 T 7.55 4.22 4.39 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 0.00 0.00 0.00 1.37 0.00 0.00 68 V 6.78 4.27 0.67 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 0.55 0.00 0.00 0.19 0.00 0.00 69 S 8.02 4.41 0.00 3.96 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 70 F 6.62 4.97 0.00 3.23 3.35 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 0.00 71 P 0.00 4.53 0.00 2.24 2.10 0.00 4.04 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.18 0.00 72 V 8.36 4.92 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 0.64 0.00 0.00 0.76 0.00 0.00 73 V 8.92 4.50 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 1.09 0.00 0.00 1.04 0.00 0.00 74 G 8.70 4.96 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 75 Y 7.83 5.20 0.00 3.14 2.99 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 76 V 9.06 4.19 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 0.66 0.00 0.00 0.96 0.00 0.00 77 D 8.62 4.31 0.00 2.61 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 78 S 7.95 4.39 0.00 4.00 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 79 E 8.13 4.43 0.00 2.32 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 2.37 2.30 0.00 80 N 8.48 4.67 0.00 2.78 2.70 0.00 0.00 6.73 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 81 P 0.00 3.77 0.00 1.18 0.63 0.00 3.52 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 1.44 0.00 82 W 7.08 4.23 0.00 3.48 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 83 Q 8.31 3.89 0.00 2.03 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.81 0.00 0.00 0.00 0.00 0.00 2.53 2.50 0.00 84 K 7.97 3.92 0.00 2.00 1.97 0.00 1.62 0.00 0.00 1.88 0.00 0.00 3.32 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.93 1.69 7.81 85 I 7.51 3.18 1.61 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.36 0.21 0.00 0.00 86 K 7.58 3.63 0.00 1.66 1.87 0.00 1.70 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.36 7.81 87 H 7.92 4.46 0.00 3.13 3.33 0.00 5.90 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 A 7.96 4.20 1.39 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 0.00 0.00 0.00 0.00 0.00 0.00 89 L 7.14 4.18 0.00 1.53 1.67 0.08 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 90 P 0.00 4.44 0.00 2.18 2.21 0.00 3.90 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.11 0.00 91 Q 8.31 4.32 0.00 2.05 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.82 0.00 0.00 0.00 0.00 0.00 2.35 2.31 0.00 92 L 7.32 4.29 0.00 0.27 1.06 0.72 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 93 D 7.92 4.43 0.00 2.53 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.52 4.45 0.00 3.20 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 95 K 8.58 4.35 0.00 1.78 1.82 0.00 1.58 0.00 0.00 1.79 0.00 0.00 2.75 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.48 1.43 7.81 96 R 8.59 4.89 0.00 1.73 1.67 0.00 3.17 0.00 0.00 3.05 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.51 0.00 97 V 8.62 4.64 0.95 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 0.32 0.00 0.00 0.00 0.00 0.00 98 A 8.65 5.37 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 99 V 8.82 5.12 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 1.21 0.00 0.00 1.44 0.00 0.00 100 E 8.87 4.68 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 2.43 2.41 0.00 101 F 9.11 4.35 0.00 2.91 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 0.00 102 D 7.86 4.66 0.00 2.71 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 0.00 103 N 7.90 4.78 0.00 2.68 2.85 0.00 0.00 6.99 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 0.00 104 L 8.19 4.22 0.00 1.85 1.62 1.24 1.57 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 0.00 105 I 8.24 4.13 1.90 0.00 0.00 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 1.73 0.98 0.94 0.00 0.00 106 L 8.35 3.93 0.00 1.69 1.67 0.92 0.49 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 0.00 107 T 7.88 3.94 4.36 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 1.27 0.00 0.00 108 K 8.12 4.31 0.00 2.19 2.43 0.00 1.83 0.00 0.00 1.88 0.00 0.00 3.12 0.00 0.00 3.17 0.00 0.00 0.00 0.00 2.13 1.73 7.81 109 Y 8.34 4.07 0.00 2.80 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 0.00 110 H 8.17 3.91 0.00 2.92 3.07 0.00 5.73 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 G 7.30 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 0.00 0.00 0.00 0.00 0.00 0.00 112 L 7.60 3.91 0.00 1.74 2.07 1.04 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 113 K 7.80 4.20 0.00 1.49 1.62 0.00 0.61 0.00 0.00 0.92 0.00 0.00 2.79 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.07 0.54 7.81 114 T 7.19 3.96 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 0.99 0.00 0.00 115 V 7.21 3.60 1.67 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 -0.44 0.00 0.00 0.76 0.00 0.00 116 F 8.07 4.88 0.00 3.09 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 0.00 117 E 8.75 4.47 0.00 1.99 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 0.00 2.40 2.31 0.00 118 T 7.87 4.62 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 1.24 0.00 0.00 119 A 7.68 4.44 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 0.00 120 E 8.92 4.53 0.00 1.97 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 2.34 2.44 0.00 121 F 9.05 5.13 0.00 3.03 3.23 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 0.00 122 D 9.36 4.94 0.00 2.63 2.57 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 0.00 0.00 0.00 0.00 123 N 8.05 4.36 0.00 1.44 2.10 0.00 0.00 6.84 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 0.00 124 L 8.92 4.36 0.00 1.80 1.77 0.93 0.73 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 0.00 125 T 7.97 3.83 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 1.23 0.00 0.00 126 P 0.00 4.48 0.00 2.09 2.05 0.00 3.86 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.93 0.00 127 R 7.70 3.66 0.00 1.09 1.54 0.00 3.03 0.00 0.00 2.71 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.32 0.00 128 I 7.23 3.87 1.94 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 1.68 0.94 0.88 0.00 0.00 129 Q 8.35 4.09 0.00 2.14 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 7.13 0.00 0.00 0.00 0.00 0.00 2.32 2.48 0.00 130 R 8.03 3.80 0.00 1.92 1.99 0.00 3.11 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 *132 R 8.06 4.30 0.00 1.97 1.85 0.00 2.93 0.00 0.00 3.01 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 1.46 0.00 133 L 7.93 4.33 0.00 1.74 1.69 0.91 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 134 I 7.14 4.36 1.91 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 1.20 0.63 0.93 0.00 0.00 135 K 8.59 4.16 0.00 1.73 1.70 0.00 1.81 0.00 0.00 1.75 0.00 0.00 2.98 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.42 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.