NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 H 4.6343 8.3027 117.8172 55.7715 30.2878 173.5260 -1 H 4.6790 8.5475 124.5043 56.7326 31.3541 172.2124 2 K 3.7879 9.1318 112.5710 58.8358 32.5512 176.0629 3 E 4.0484 7.7690 120.6691 58.9198 29.4712 178.8937 4 I 3.8313 7.4240 119.9826 64.0515 37.0826 178.1830 5 A 4.2209 7.7964 121.4699 55.4314 18.0657 179.6126 6 T 3.8709 7.4289 106.9759 65.1288 68.9321 176.0498 7 E 4.0207 7.9147 121.4073 57.9868 29.6639 176.8542 8 Y 4.6839 8.1893 113.9579 57.1850 38.8816 175.8569 9 S 3.8292 8.1133 113.4114 59.7027 60.1138 172.1899 10 F 4.9654 8.5957 117.9538 56.4006 40.6022 177.2413 11 I 4.6290 8.7243 116.9981 58.8844 40.2244 174.8301 12 K 3.2105 8.4737 126.2132 56.9638 31.6584 175.4001 13 Y 4.4304 9.0675 129.5993 59.7715 40.1066 174.8471 14 T 4.2893 7.5832 110.9211 61.0613 71.0418 171.0267 15 E 5.0934 8.4990 126.6318 54.1472 31.5178 175.5073 16 L 4.4552 8.8446 128.0953 54.8022 42.6210 176.4209 17 E 4.7948 8.5308 119.5497 54.5674 33.2607 174.7528 18 L 4.6729 8.5617 121.8241 54.2625 42.9500 176.6476 19 D 4.7543 8.5757 122.1858 51.6944 41.5674 176.2410 20 D 4.3006 8.6551 117.6209 57.1161 40.8728 176.8155 21 N 4.8236 8.3960 115.7907 53.1364 39.1195 174.8635 22 G 3.9371 8.5721 103.4050 45.1846 0.0000 174.1229 23 S 4.8198 7.6920 113.6929 55.9074 65.2106 173.2928 24 I 4.2372 8.1426 123.1889 61.1715 37.3590 176.1897 25 K 4.1076 8.9339 127.8108 56.6468 32.3688 177.2823 26 Q 4.2789 8.6406 123.1531 55.7965 29.7200 175.7054 27 L 4.4540 8.2928 120.9250 54.2015 43.1504 177.1745 28 S 4.7405 8.2254 115.3424 58.0339 63.0628 173.1321 29 I 4.5685 7.2871 111.6101 58.7345 40.7133 173.5422 30 P 4.3111 0.0000 0.0000 62.9412 31.6593 176.0338 31 N 4.7761 8.3068 119.7482 52.7225 40.1110 174.0052 32 K 4.4254 7.8535 120.2317 54.5676 36.3111 174.8677 33 Y 4.9652 7.9995 119.3305 56.5088 41.5321 175.1066 34 N 4.2525 8.2455 117.5553 54.8996 36.5781 173.6452 35 V 4.9199 7.8833 111.7131 59.4272 36.7673 176.5058 36 I 4.7447 8.3717 123.9992 60.7431 38.5970 174.6456 37 Y 5.5916 8.7044 124.7633 55.1872 41.3197 174.2814 38 A 5.0006 9.3396 122.9874 50.2542 22.1424 175.0503 39 I 4.3173 8.4185 123.2227 59.6176 39.2124 174.6775 40 A 4.9008 8.7029 128.7436 49.9737 22.1234 174.6912 41 I 4.5787 8.2854 123.3593 59.6992 39.6945 175.9549 42 N 4.2407 9.8481 126.3158 54.5836 36.6768 174.9050 43 D 4.4663 8.1430 113.2816 54.6137 38.6069 173.2486 44 E 4.5509 7.5933 119.6682 53.9717 31.2563 175.2010 45 L 4.0780 8.2234 126.3270 55.1712 42.4604 176.6172 46 V 4.0049 8.2058 118.9754 61.6855 34.5489 174.9925 47 Y 5.0405 7.2285 119.9102 56.2393 42.3230 173.2167 48 I 4.3850 7.5262 126.2570 59.3279 39.5987 174.8900 49 G 3.6920 8.2314 113.6942 43.7537 0.0000 171.0570 50 K 5.3005 8.2466 117.5584 55.6623 35.8138 175.5383 51 T 4.6428 8.6133 114.2962 61.5246 70.9085 174.0282 52 K 4.5245 8.8106 125.0523 57.7515 34.0084 176.0976 53 N 4.8645 8.2899 118.7968 50.8829 40.4705 174.3319 54 L 3.7250 8.7405 129.1334 58.0893 42.0843 178.9193 55 R 3.8441 8.2903 118.2704 58.9751 29.9556 178.9384 56 K 3.8775 8.3227 119.4567 59.4180 32.2286 178.7808 57 R 3.7011 7.9020 118.8788 59.6093 29.9156 178.6299 58 I 3.7067 7.7502 119.5965 64.2532 36.8007 178.1121 59 N 4.2976 8.3531 117.6833 56.3931 38.2535 176.7599 60 Y 3.9662 7.8915 120.8843 60.9940 38.6888 177.7616 61 Y 4.2599 7.8521 116.3692 61.1223 38.0181 178.3454 62 R 4.1763 8.2485 118.9785 58.5285 30.4203 177.4931 63 T 4.4554 7.5103 105.9182 60.7633 70.8219 175.6365 64 A 3.6498 8.0553 125.6633 55.3676 18.0246 179.5004 65 I 3.7846 7.5857 108.3613 62.9603 37.8214 176.6848 66 N 4.9016 7.8307 116.8691 52.2211 38.7390 174.8671 67 R 4.3046 7.5577 121.5868 54.7205 29.9335 177.4507 68 K 4.0895 8.5671 124.2029 59.1004 32.3548 178.7361 69 D 4.4800 8.0705 117.3167 55.3799 39.9421 176.3391 70 K 4.3337 7.1567 119.5402 55.0189 33.7060 175.8954 *73 D 4.4352 8.4415 121.6568 54.4606 39.4128 175.0892 74 S 4.8454 8.0329 122.5374 57.7914 64.0252 177.0269 75 T 3.7393 8.2794 119.0893 67.9296 68.3046 175.8619 76 K 3.2886 7.8991 119.7449 59.2998 32.0510 179.1117 77 S 4.2523 8.2145 112.6865 61.3601 62.2870 175.8923 78 A 3.9712 7.9308 123.4078 55.2392 18.0375 179.6744 79 L 3.8713 7.9068 117.5764 57.8022 41.5611 179.7948 80 I 3.8649 7.9447 119.8649 64.7441 37.0626 178.2425 81 H 4.1336 8.3142 117.0648 58.8441 28.4236 177.7527 82 S 4.0785 8.3776 114.8812 61.4571 62.2442 176.1165 83 A 4.0538 8.3697 123.6428 55.2022 18.0026 179.6531 84 L 4.0133 8.0713 117.5874 57.8331 41.4472 179.8716 85 K 4.0835 7.9432 117.7397 59.0968 32.0579 178.6139 86 E 4.2706 7.8471 117.4315 57.0221 29.6958 177.5729 87 G 4.0232 7.5968 106.8031 44.7695 0.0000 173.9867 88 S 4.4556 7.5364 115.3099 58.2141 64.0135 173.7654 89 K 4.2657 9.4068 124.7110 55.8828 33.3897 175.5580 90 V 4.8526 8.4557 127.2117 61.2327 33.9677 173.9005 91 E 5.2785 9.2079 127.0075 54.6240 33.8746 174.6407 92 F 5.2290 9.3756 121.5463 56.1895 41.4897 174.4350 93 Y 5.3228 9.4619 121.3732 56.3121 41.0434 174.6217 94 A 5.3870 9.5002 123.5427 50.2792 22.9620 174.8326 95 R 4.5289 8.9302 122.5757 54.1093 32.4340 174.7052 96 Q 4.2450 8.5901 128.2675 56.4069 29.7428 174.5671 97 C 4.6553 8.1239 124.6698 58.0003 31.7485 172.5087 98 F 5.0172 8.7327 116.3679 56.8522 43.8321 173.3782 99 N 5.5109 8.8998 116.8888 51.6790 41.1610 173.9374 100 L 4.9382 8.9963 123.4311 53.2302 45.0249 176.2120 101 S 4.3324 8.1513 116.7924 57.2103 65.5844 172.5839 *103 T 4.7867 8.6378 116.2214 64.2845 69.3252 172.3031 104 N 5.2915 8.1197 126.9794 51.3261 39.5874 174.5113 105 E 4.1411 8.8073 114.5812 58.7126 29.8382 177.3248 106 L 4.2507 8.1835 119.2988 54.6417 43.0446 175.9603 107 G 3.9202 7.5971 104.2217 44.5973 0.0000 171.5831 108 T 4.8157 8.0931 118.6082 62.0012 71.4407 173.2120 *110 T 4.3943 8.0455 117.0578 64.0707 69.9054 173.7071 111 I 4.5608 9.0606 124.3979 59.1616 41.3848 173.8674 112 A 5.1017 8.8665 131.6615 50.5794 19.5076 178.1242 113 T 4.0075 9.0523 114.8311 64.2851 68.8893 176.7041 114 I 3.7707 7.8580 116.2781 64.3260 37.1840 177.7092 115 D 4.4226 8.0121 119.7313 56.8799 39.6686 178.2294 116 L 4.2307 7.6914 119.0676 57.4223 41.9160 178.8949 117 E 4.1647 8.3929 118.3293 58.8654 29.4732 178.6925 118 A 4.0888 8.0408 121.0499 55.2231 18.4303 178.0470 119 P 4.2000 0.0000 0.0000 65.5439 31.4030 178.9657 120 L 3.8534 7.3410 118.1490 57.7401 41.4169 179.5451 121 F 3.7965 8.2648 118.0961 60.4560 38.7692 177.8673 122 I 3.7036 7.9415 119.5445 64.2103 36.6719 178.4409 123 K 3.8995 7.8038 119.5469 59.1824 32.0540 178.4200 124 L 3.8636 7.5149 119.8637 57.7963 42.0743 178.2313 125 F 4.7322 7.9450 115.3848 56.4698 40.7811 175.2919 126 N 4.2154 8.2733 116.3469 53.8241 37.7293 172.4093 127 P 4.4317 0.0000 0.0000 62.0243 32.7212 176.4063 128 P 4.3575 0.0000 0.0000 65.6780 31.3432 177.8290 129 W 4.5152 8.5752 116.0893 58.0355 29.3203 176.1299 130 N 4.9337 8.1225 116.7241 52.3744 37.5804 175.2638 131 I 4.2228 8.2707 123.3506 61.3935 38.0387 175.7631 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 H 8.30 4.63 0.00 3.05 3.03 0.00 5.78 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1 H 8.55 4.68 0.00 3.19 3.20 0.00 5.76 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 2 K 9.13 3.79 0.00 1.85 2.07 0.00 1.77 0.00 0.00 1.85 0.00 0.00 2.93 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.57 1.55 7.81 3 E 7.77 4.05 0.00 2.08 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 2.31 2.23 0.00 4 I 7.42 3.83 1.42 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.05 0.35 0.00 0.00 5 A 7.80 4.22 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.43 3.87 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 1.30 0.00 0.00 7 E 7.91 4.02 0.00 1.97 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 2.04 1.69 0.00 8 Y 8.19 4.68 0.00 3.64 3.47 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.11 3.83 0.00 4.06 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 10 F 8.60 4.97 0.00 2.99 3.21 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.72 4.63 1.93 0.00 0.00 1.00 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 1.46 0.98 0.00 0.00 12 K 8.47 3.21 0.00 1.15 1.53 0.00 1.69 0.00 0.00 1.51 0.00 0.00 2.82 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.17 0.89 7.81 13 Y 9.07 4.43 0.00 3.09 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 14 T 7.58 4.29 3.90 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 1.31 0.00 0.00 15 E 8.50 5.09 0.00 1.98 1.79 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 2.20 2.43 0.00 16 L 8.84 4.46 0.00 1.64 1.63 1.14 0.94 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 17 E 8.53 4.79 0.00 1.97 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 2.24 2.31 0.00 18 L 8.56 4.67 0.00 1.66 1.64 1.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 19 D 8.58 4.75 0.00 2.88 2.83 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 20 D 8.66 4.30 0.00 2.65 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 21 N 8.40 4.82 0.00 2.69 2.73 0.00 0.00 7.25 7.56 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 22 G 8.57 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 23 S 7.69 4.82 0.00 4.02 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 24 I 8.14 4.24 1.88 0.00 0.00 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 1.30 0.49 0.92 0.00 0.00 25 K 8.93 4.11 0.00 1.64 1.74 0.00 1.69 0.00 0.00 1.69 0.00 0.00 2.89 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.57 7.81 26 Q 8.64 4.28 0.00 1.93 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.71 6.89 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 27 L 8.29 4.45 0.00 1.61 1.53 0.93 0.74 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 28 S 8.23 4.74 0.00 3.89 3.82 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 29 I 7.29 4.57 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 0.00 1.20 0.50 0.76 0.00 0.00 30 P 0.00 4.31 0.00 2.09 2.06 0.00 3.61 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 31 N 8.31 4.78 0.00 2.67 2.35 0.00 0.00 7.13 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 32 K 7.85 4.43 0.00 1.24 1.38 0.00 1.58 0.00 0.00 1.74 0.00 0.00 2.92 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.43 7.81 33 Y 8.00 4.97 0.00 2.81 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 34 N 8.25 4.25 0.00 2.84 2.81 0.00 0.00 6.86 9.02 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 35 V 7.88 4.92 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 0.84 0.00 0.00 0.95 0.00 0.00 36 I 8.37 4.74 1.77 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.06 0.87 0.00 0.00 37 Y 8.70 5.59 0.00 3.41 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 38 A 9.34 5.00 0.68 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 0.00 0.00 39 I 8.42 4.32 1.50 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 0.22 0.85 0.33 0.00 0.00 40 A 8.70 4.90 1.05 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 41 I 8.29 4.58 1.73 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 1.04 0.89 0.00 0.00 42 N 9.85 4.24 0.00 2.72 2.83 0.00 0.00 7.17 8.00 0.00 0.00 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 D 8.14 4.47 0.00 2.71 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 7.59 4.55 0.00 1.94 1.68 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 2.08 2.32 0.00 45 L 8.22 4.08 0.00 1.14 1.26 0.58 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 46 V 8.21 4.00 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 0.26 0.00 0.00 -0.50 0.00 0.00 47 Y 7.23 5.04 0.00 2.99 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 48 I 7.53 4.38 1.62 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.08 0.75 0.00 0.00 49 G 8.23 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.25 5.30 0.00 1.76 1.74 0.00 1.75 0.00 0.00 1.65 0.00 0.00 2.80 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.33 1.47 7.81 51 T 8.61 4.64 4.44 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 1.28 0.00 0.00 52 K 8.81 4.52 0.00 1.79 1.88 0.00 1.71 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.53 1.46 7.81 53 N 8.29 4.86 0.00 2.79 2.67 0.00 0.00 6.66 6.65 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 54 L 8.74 3.73 0.00 1.48 1.12 0.60 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 55 R 8.29 3.84 0.00 1.93 1.94 0.00 3.37 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.76 0.00 56 K 8.32 3.88 0.00 1.90 2.00 0.00 1.65 0.00 0.00 1.57 0.00 0.00 2.88 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.41 1.45 7.81 57 R 7.90 3.70 0.00 1.83 1.81 0.00 2.97 0.00 0.00 2.66 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.56 0.00 58 I 7.75 3.71 1.67 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.11 0.68 0.00 0.00 59 N 8.35 4.30 0.00 2.96 2.87 0.00 0.00 6.59 7.25 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 60 Y 7.89 3.97 0.00 3.00 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 61 Y 7.85 4.26 0.00 3.31 3.12 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 62 R 8.25 4.18 0.00 1.96 2.02 0.00 3.10 0.00 0.00 3.27 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.81 0.00 63 T 7.51 4.46 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 64 A 8.06 3.65 0.64 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 0.00 0.00 0.00 0.00 0.00 0.00 65 I 7.59 3.78 1.78 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.47 0.89 0.00 0.00 66 N 7.83 4.90 0.00 2.76 2.84 0.00 0.00 6.95 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 67 R 7.56 4.30 0.00 1.97 2.00 0.00 3.63 0.00 0.00 3.13 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.67 0.00 68 K 8.57 4.09 0.00 1.73 1.86 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.43 1.36 7.81 69 D 8.07 4.48 0.00 2.78 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 70 K 7.16 4.33 0.00 1.79 1.81 0.00 1.74 0.00 0.00 1.84 0.00 0.00 3.11 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.44 1.37 7.81 *73 D 8.44 4.44 0.00 2.84 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 74 S 8.03 4.85 0.00 3.89 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.28 3.74 4.11 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 0.99 0.00 0.00 76 K 7.90 3.29 0.00 1.93 1.75 0.00 0.95 0.00 0.00 1.08 0.00 0.00 3.07 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.10 1.31 7.81 77 S 8.21 4.25 0.00 3.94 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 78 A 7.93 3.97 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 L 7.91 3.87 0.00 1.04 1.48 -0.01 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 80 I 7.94 3.86 2.11 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 1.68 0.93 1.00 0.00 0.00 81 H 8.31 4.13 0.00 3.34 3.36 0.00 5.62 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 82 S 8.38 4.08 0.00 3.89 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 83 A 8.37 4.05 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.07 4.01 0.00 1.89 1.74 0.92 0.80 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 85 K 7.94 4.08 0.00 1.93 1.89 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.05 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.50 1.67 7.81 86 E 7.85 4.27 0.00 1.90 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 2.34 2.58 0.00 87 G 7.60 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 88 S 7.54 4.46 0.00 3.94 3.91 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 89 K 9.41 4.27 0.00 1.79 1.67 0.00 1.59 0.00 0.00 1.58 0.00 0.00 2.77 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.42 1.63 7.81 90 V 8.46 4.85 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 1.03 0.00 0.00 0.95 0.00 0.00 91 E 9.21 5.28 0.00 2.06 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 2.24 2.29 0.00 92 F 9.38 5.23 0.00 3.03 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 93 Y 9.46 5.32 0.00 2.77 3.07 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 94 A 9.50 5.39 1.20 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 95 R 8.93 4.53 0.00 0.67 0.86 0.00 2.99 0.00 0.00 2.80 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.25 0.00 96 Q 8.59 4.24 0.00 1.97 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.82 6.50 0.00 0.00 0.00 0.00 0.00 2.19 1.82 0.00 97 C 8.12 4.66 0.00 2.95 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 98 F 8.73 5.02 0.00 2.94 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 99 N 8.90 5.51 0.00 2.68 2.74 0.00 0.00 6.58 6.74 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 0.00 100 L 9.00 4.94 0.00 1.56 1.53 0.94 0.89 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 0.00 101 S 8.15 4.33 0.00 3.91 3.84 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 *103 T 8.64 4.79 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 1.27 0.00 0.00 104 N 8.12 5.29 0.00 2.89 2.92 0.00 0.00 5.97 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 0.00 105 E 8.81 4.14 0.00 2.10 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 0.00 2.27 2.27 0.00 106 L 8.18 4.25 0.00 1.88 1.75 0.92 1.23 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 0.00 107 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 0.00 108 T 8.09 4.82 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 1.21 0.00 0.00 *110 T 8.05 4.39 4.25 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 1.26 0.00 0.00 111 I 9.06 4.56 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 1.19 1.77 0.96 0.00 0.00 112 A 8.87 5.10 1.28 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 0.00 0.00 0.00 113 T 9.05 4.01 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 1.38 0.00 0.00 114 I 7.86 3.77 1.91 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 1.67 0.70 0.97 0.00 0.00 115 D 8.01 4.42 0.00 2.90 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 0.00 116 L 7.69 4.23 0.00 1.78 1.69 0.94 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 117 E 8.39 4.16 0.00 2.15 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 0.00 2.30 2.53 0.00 118 A 8.04 4.09 1.40 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 0.00 0.00 0.00 119 P 0.00 4.20 0.00 2.13 2.09 0.00 3.67 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.17 0.00 120 L 7.34 3.85 0.00 1.65 1.40 0.78 0.94 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 0.00 121 F 8.26 3.80 0.00 3.22 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 0.00 122 I 7.94 3.70 1.85 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.70 0.91 0.00 0.00 123 K 7.80 3.90 0.00 1.70 1.86 0.00 1.75 0.00 0.00 1.56 0.00 0.00 2.93 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.39 1.40 7.81 124 L 7.51 3.86 0.00 1.37 0.97 0.77 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 125 F 7.94 4.73 0.00 2.97 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 0.00 126 N 8.27 4.22 0.00 2.80 2.85 0.00 0.00 7.21 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 P 0.00 4.43 0.00 2.23 1.87 0.00 3.70 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.14 0.00 128 P 0.00 4.36 0.00 2.25 2.24 0.00 3.66 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.12 0.00 129 W 8.58 4.52 0.00 3.58 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 0.00 130 N 8.12 4.93 0.00 2.97 2.85 0.00 0.00 6.73 7.49 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 0.00 131 I 8.27 4.22 1.93 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 1.34 0.70 0.95 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.