NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.8331 8.4181 114.7973 58.0647 64.4822 174.1090 4 I 3.6047 7.2047 113.5905 61.6322 37.4357 172.9986 5 V 3.4636 8.1241 121.9532 66.5352 31.9532 178.6953 6 T 3.8350 7.3329 114.5397 66.7913 68.4409 176.4733 7 K 3.9194 7.8304 120.9349 59.3922 32.1149 178.9769 8 S 4.2494 7.8387 114.9989 61.0047 62.8291 176.7021 9 I 3.7122 7.8588 122.8290 64.2465 36.9488 178.5780 10 V 3.5610 7.9326 119.2113 66.1488 30.9123 177.8968 11 N 4.3458 8.0848 115.6065 56.1384 38.2456 177.3727 12 A 3.9947 7.8709 122.0206 55.0290 18.5117 179.0376 13 D 4.1735 8.2645 116.4497 57.5126 40.9995 178.4550 14 A 4.0366 7.7748 120.1130 54.6291 18.4019 178.4494 15 E 4.3215 7.6657 113.4481 54.7525 30.5306 176.1930 16 A 3.7587 7.7379 121.0882 53.1539 16.6060 176.1348 17 R 4.6164 7.9203 115.5941 54.8806 33.2396 174.5119 18 Y 4.2963 8.1646 115.2748 56.7778 38.8706 175.7822 19 L 4.3381 8.3169 121.4471 54.7184 42.5231 178.0019 20 S 4.3940 8.4908 116.2286 57.1618 64.3215 173.4905 21 P 4.3497 0.0000 0.0000 66.0007 30.6497 179.2315 22 G 3.6378 8.1214 103.4360 47.6815 0.0000 175.2562 23 E 4.0914 8.0852 120.2756 59.1594 29.9040 178.9382 24 L 4.0703 8.1184 119.0336 57.7246 41.5915 179.2601 25 D 4.4114 8.4200 119.3235 57.2896 40.5964 178.7300 26 R 3.9604 7.8251 118.7497 59.2723 30.0328 178.6196 27 I 3.9527 7.6829 120.0436 63.7605 37.2421 178.1869 28 K 3.9488 8.0209 120.2084 59.8298 31.9318 178.8855 29 S 4.1823 8.0461 114.0847 61.7857 62.9987 176.4602 30 F 4.4388 8.0301 124.5997 60.8004 39.0884 177.8033 31 V 3.4473 8.0578 111.7858 63.5758 31.1683 177.7733 32 L 4.2677 7.6544 116.8176 55.6126 42.0706 177.9389 33 S 4.5995 7.6359 113.7184 58.7371 63.6403 175.9993 34 G 3.6346 7.3354 110.2109 48.1647 0.0000 175.4669 35 A 3.9967 7.7989 122.1973 54.7858 18.5183 179.4354 36 R 3.8312 7.9406 117.3535 59.5413 30.1026 179.1003 37 R 3.8170 7.7544 117.3241 59.3522 29.7652 179.1063 38 V 3.6500 7.7638 117.5874 65.2682 31.3865 177.9373 39 R 3.9884 7.7343 118.5060 59.1237 30.1060 178.2091 40 I 3.6785 7.6673 119.3670 64.3998 37.0771 178.2225 41 A 3.9836 8.0483 121.5285 55.0817 18.1195 179.5654 42 Q 3.8592 7.7922 117.1430 59.6035 29.2282 178.3085 43 T 3.8640 7.9528 116.7378 66.8841 68.3295 176.6030 44 L 4.0722 7.7032 119.2299 58.1449 41.6965 179.4740 45 T 4.0520 8.1926 115.3530 66.4549 68.3957 176.4788 46 E 4.1716 8.2049 120.0226 58.9760 29.8965 178.1717 47 N 4.8475 8.2236 115.9507 53.6147 39.9979 177.8342 48 R 3.8865 8.0330 120.6678 59.7231 30.4167 176.7681 49 E 3.9664 8.1972 117.6372 59.5403 29.5275 179.5812 50 R 3.8559 7.8412 117.8828 59.6128 29.8582 178.4402 51 I 3.7034 7.9484 119.8563 64.2469 36.9504 178.6910 52 V 3.5848 7.8801 119.0272 66.0295 31.4938 178.2697 53 K 3.8923 8.0833 118.1844 59.5774 31.7865 179.2231 54 Q 3.9291 8.2711 119.4443 58.6903 28.9427 177.8835 55 A 4.0813 7.7322 121.3945 54.5802 18.5668 179.7896 56 G 3.1734 8.1392 104.5202 47.9531 0.0000 175.6688 57 D 4.3280 7.7661 120.3466 57.1846 41.2267 178.6981 58 Q 4.0970 7.7152 118.4052 58.2691 28.6820 178.3473 59 L 3.8929 7.5587 121.6329 58.1367 42.0161 178.7040 60 F 4.8115 7.3873 113.4802 58.8832 38.7922 175.8921 61 Q 4.6026 7.8282 117.5541 55.6037 30.0101 175.0932 62 K 4.3719 7.9682 118.3217 57.5977 34.2754 175.6187 63 R 4.5465 8.2953 118.8264 53.6473 30.1298 173.3718 64 P 4.5216 0.0000 0.0000 64.3994 32.2856 178.8215 65 D 4.3759 8.2446 118.1163 56.3433 39.0571 177.5067 66 V 4.0594 7.7206 110.3310 61.4160 31.6995 176.5178 67 V 3.7576 7.5274 121.1410 64.5795 32.1329 175.4835 68 S 4.6065 7.6529 111.8292 58.7761 69.2241 172.7921 69 P 4.3636 0.0000 0.0000 64.4387 29.1572 175.2442 70 G 4.0327 8.4175 119.0398 42.1045 0.0000 173.2930 71 G 3.5561 7.4795 102.5823 45.2620 0.0000 173.7947 72 N 4.0789 8.6134 126.8628 56.1660 39.2929 173.9810 *75 A 4.5347 7.6257 119.9119 52.7369 18.5692 174.8544 76 Y 4.5753 8.4276 123.1566 58.5749 39.5941 174.0623 77 G 3.6986 8.6997 104.3978 43.5308 0.0000 174.6152 78 E 3.8058 8.5687 117.6911 59.0896 29.3808 178.4690 79 E 4.4273 8.1671 117.5963 57.5337 30.5983 177.7113 80 M 4.1176 7.8597 118.3330 58.7145 32.5740 178.5490 81 T 3.9717 8.2564 115.8373 66.5959 68.5469 176.4754 82 A 4.0549 8.0209 122.3071 55.5836 18.5724 179.6369 83 T 3.9350 7.6564 113.4998 66.4748 68.0572 176.7825 84 C 4.2151 8.3243 121.1123 62.3425 31.4798 175.3784 85 L 4.1892 8.0069 119.9567 56.8227 41.1744 179.1311 86 R 3.7147 7.9017 119.2723 59.6615 29.9773 178.3092 87 D 4.3564 7.9915 118.0670 57.1924 40.7403 178.7633 88 L 4.2597 7.6244 118.6002 57.5552 41.5554 178.7833 89 D 4.4208 7.8840 118.1514 57.0336 41.2168 177.8425 90 Y 4.2831 8.2098 117.7341 61.5957 38.0522 178.4248 91 Y 4.1521 8.0020 117.1649 60.4179 37.6653 178.2695 92 L 4.0427 7.8562 121.2008 58.1274 42.4123 178.5428 93 R 3.7731 8.0659 118.6971 59.4224 29.9958 178.5276 94 L 3.7598 7.6683 118.3046 57.3239 41.6057 179.5607 95 V 3.6183 7.5436 118.5745 65.6876 31.3315 178.1862 96 T 3.8371 7.5290 110.0290 64.6357 68.5368 176.0916 97 Y 4.4101 8.0104 119.3597 61.0376 38.0387 178.8767 98 G 3.6945 7.9246 105.7418 48.7570 0.0000 175.6906 99 I 2.7759 6.8695 120.6485 63.8261 37.1929 178.7866 100 V 3.7738 7.5596 111.2628 63.5377 31.6556 177.9617 101 S 4.6758 7.9227 114.7351 57.9833 62.8462 174.8443 102 G 4.5501 8.4350 108.8468 45.4532 0.0000 173.0157 103 D 4.5621 7.7452 116.2530 51.9965 44.2343 176.0968 104 V 3.9117 8.2380 118.6992 62.8576 31.6990 178.4222 105 T 3.9002 7.8373 116.6879 66.2043 68.4981 174.3092 106 P 4.3997 0.0000 0.0000 65.3900 31.3128 178.7140 107 I 3.9025 7.7660 119.6614 64.4406 37.2769 177.4041 108 E 4.0768 8.3766 119.3956 59.9705 29.1720 179.4427 109 E 3.9926 8.0705 117.0203 59.4352 29.6475 179.0323 110 I 4.2753 7.3772 117.4851 62.6756 37.6464 177.0973 111 G 4.3323 8.3627 104.4344 45.0726 0.0000 172.7106 112 L 4.6924 8.2978 118.4509 53.9121 43.9193 176.8047 113 V 3.8501 7.9249 118.6645 63.3061 31.9078 175.5650 114 G 4.1009 8.9894 115.4755 45.1781 0.0000 175.0318 115 V 3.6196 7.6915 122.0806 64.4006 31.5156 178.5036 116 R 4.0386 7.9306 118.3928 58.9499 29.9042 178.5243 117 E 3.9625 8.0933 117.9392 59.5984 29.5728 178.9117 118 M 3.9769 7.7651 117.5504 59.0330 32.3254 177.9395 119 Y 4.5406 7.9268 116.8675 61.0456 37.8193 178.3577 120 K 4.0765 8.2028 118.7533 59.4467 32.1232 178.8808 121 S 4.2071 7.9802 113.1283 61.4479 62.4934 175.9788 122 L 4.2277 8.0270 121.6861 55.9970 41.4768 178.4581 123 G 3.9470 8.1590 106.8463 45.5557 0.0000 173.4299 124 T 4.1426 7.6402 116.3672 61.9453 68.8855 172.6327 125 P 4.4111 0.0000 0.0000 62.4681 32.3208 177.1459 126 I 3.7548 8.3370 122.3829 63.3408 38.0651 177.8426 127 S 4.2020 8.1129 114.6790 61.1935 62.4630 175.9943 128 A 4.0745 7.4194 122.7530 54.3755 18.7216 179.3741 129 V 3.6235 7.4433 116.3644 65.7937 31.7313 177.8055 130 A 3.9203 8.2888 121.0324 55.3001 18.2591 179.2612 131 E 3.9859 8.3984 117.8378 59.1217 29.6391 179.2514 132 G 3.5515 7.8780 105.7487 47.9223 0.0000 175.9432 133 V 3.7405 7.7035 120.3416 65.1858 31.7137 177.8107 134 K 4.0107 7.9926 119.6821 59.2719 31.8404 178.6250 135 C 4.1567 7.8810 117.1987 62.8068 27.8520 175.8291 136 M 3.9452 8.1076 120.2897 57.8387 31.4147 178.5391 137 K 2.5837 7.4465 119.7298 59.2719 31.9174 178.8517 138 S 3.9921 7.3224 114.1681 61.6727 62.6439 176.9306 139 V 3.6061 7.2802 118.5101 64.8610 31.1058 176.8272 140 A 4.4372 7.2480 119.5685 54.2528 19.5622 178.6812 141 S 4.3566 8.2427 111.8180 60.0407 62.5549 176.0717 142 S 4.4334 7.6716 117.7225 60.7859 63.2634 175.7090 143 L 4.3636 7.2631 117.5596 54.0818 41.6425 176.7330 144 L 4.7580 7.1682 118.0992 52.9328 45.6668 175.9190 145 S 4.5062 8.4184 116.9111 57.5273 63.8241 177.4520 146 G 3.5305 7.8924 109.8532 45.5931 0.0000 174.5385 147 E 4.2573 7.9435 120.9678 57.4879 30.9452 177.6798 148 D 4.3961 7.9786 118.8523 57.0157 40.5080 178.5918 149 S 4.2895 7.9663 113.9521 60.7543 63.6138 176.2265 150 A 3.7447 7.4780 123.8181 54.4576 17.8979 178.8556 *161 E 3.6272 8.2301 116.2144 56.1157 31.6917 177.4137 162 A 4.2214 8.0742 120.4946 55.3662 18.3193 179.8748 163 G 3.8325 8.0139 103.8372 47.8957 0.0000 175.9335 164 F 4.5051 7.8748 119.9948 60.9120 38.8951 177.2457 165 Y 4.1063 8.2710 115.7683 60.6763 37.7080 178.1474 166 F 4.3738 8.3124 118.5805 60.6981 39.2974 177.3301 167 D 4.5117 8.4610 118.5688 57.3007 40.6160 178.3056 168 Y 3.9763 7.9474 120.3967 60.5686 38.5938 178.0091 169 V 3.6143 7.4171 116.6588 65.9609 32.0015 177.8193 170 V 3.7885 7.8629 118.0730 66.0803 31.2281 178.2657 171 G 3.6003 7.7623 102.9150 46.8613 0.0000 174.6514 172 A 4.2054 7.4603 120.6686 53.0151 18.7357 177.4589 173 M 4.4758 7.2680 116.4787 54.4845 32.3906 176.2672 174 Q 4.1516 7.7502 122.9632 56.7754 28.2406 173.9485 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 S 8.42 4.83 0.00 3.90 4.08 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 0.00 0.00 0.00 0.00 4 I 7.20 3.60 1.63 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 0.39 -0.36 0.64 0.00 0.00 5 V 8.12 3.46 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 1.08 0.00 0.00 1.00 0.00 0.00 6 T 7.33 3.84 4.38 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 0.00 0.00 0.00 1.18 0.00 0.00 7 K 7.83 3.92 0.00 1.73 1.86 0.00 1.54 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.38 1.43 7.81 8 S 7.84 4.25 0.00 4.08 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 9 I 7.86 3.71 1.99 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 1.40 0.74 0.89 0.00 0.00 10 V 7.93 3.56 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 1.01 0.00 0.00 0.94 0.00 0.00 11 N 8.08 4.35 0.00 2.87 2.83 0.00 0.00 6.95 6.85 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 12 A 7.87 3.99 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 13 D 8.26 4.17 0.00 2.88 2.86 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 14 A 7.77 4.04 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 15 E 7.67 4.32 0.00 1.95 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 2.29 0.00 16 A 7.74 3.76 1.27 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 0.00 0.00 17 R 7.92 4.62 0.00 1.88 1.89 0.00 3.08 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.56 0.00 18 Y 8.16 4.30 0.00 3.02 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 19 L 8.32 4.34 0.00 1.68 1.64 0.95 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 20 S 8.49 4.39 0.00 3.86 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 21 P 0.00 4.35 0.00 2.20 2.11 0.00 3.67 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 2.13 2.18 0.00 22 G 8.12 3.64 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 0.00 23 E 8.09 4.09 0.00 2.19 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 2.39 2.40 0.00 24 L 8.12 4.07 0.00 1.72 1.73 0.94 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 25 D 8.42 4.41 0.00 2.73 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 26 R 7.83 3.96 0.00 1.95 2.20 0.00 3.11 0.00 0.00 3.16 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.70 0.00 27 I 7.68 3.95 1.92 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 1.42 0.64 1.00 0.00 0.00 28 K 8.02 3.95 0.00 2.07 1.92 0.00 1.67 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.50 7.81 29 S 8.05 4.18 0.00 3.97 4.01 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 30 F 8.03 4.44 0.00 3.19 3.31 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 31 V 8.06 3.45 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 0.89 0.00 0.00 1.02 0.00 0.00 32 L 7.65 4.27 0.00 1.78 1.69 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 33 S 7.64 4.60 0.00 4.02 4.21 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 34 G 7.34 3.63 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 0.00 35 A 7.80 4.00 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 36 R 7.94 3.83 0.00 1.89 2.14 0.00 3.10 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 37 R 7.75 3.82 0.00 2.00 1.89 0.00 2.99 0.00 0.00 3.55 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 38 V 7.76 3.65 2.21 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 0.97 0.00 0.00 0.90 0.00 0.00 39 R 7.73 3.99 0.00 1.96 2.14 0.00 3.14 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.65 0.00 40 I 7.67 3.68 1.98 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.50 0.91 0.00 0.00 41 A 8.05 3.98 1.33 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 0.00 0.00 0.00 42 Q 7.79 3.86 0.00 2.48 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.72 0.00 0.00 0.00 0.00 0.00 2.40 2.53 0.00 43 T 7.95 3.86 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 1.22 0.00 0.00 44 L 7.70 4.07 0.00 1.91 1.76 1.04 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 45 T 8.19 4.05 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 1.22 0.00 0.00 46 E 8.20 4.17 0.00 2.20 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 2.35 2.39 0.00 47 N 8.22 4.85 0.00 2.79 2.82 0.00 0.00 6.69 7.20 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 48 R 8.03 3.89 0.00 2.12 1.91 0.00 3.20 0.00 0.00 3.34 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.73 0.00 49 E 8.20 3.97 0.00 2.09 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 2.41 2.45 0.00 50 R 7.84 3.86 0.00 1.84 2.05 0.00 3.34 0.00 0.00 3.32 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.65 0.00 51 I 7.95 3.70 1.90 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 1.40 1.06 0.95 0.00 0.00 52 V 7.88 3.58 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 1.13 0.00 0.00 1.00 0.00 0.00 53 K 8.08 3.89 0.00 1.98 1.83 0.00 1.72 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.44 7.81 54 Q 8.27 3.93 0.00 2.29 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.83 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 55 A 7.73 4.08 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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2.74 2.85 0.00 0.00 7.05 8.76 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 *75 A 7.63 4.53 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.43 4.58 0.00 2.97 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 77 G 8.70 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 0.00 0.00 0.00 78 E 8.57 3.81 0.00 1.96 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 0.00 2.33 2.34 0.00 79 E 8.17 4.43 0.00 2.04 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 2.32 2.39 0.00 80 M 7.86 4.12 0.00 2.30 2.20 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 3.06 0.00 81 T 8.26 3.97 4.41 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 1.28 0.00 0.00 82 A 8.02 4.05 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 83 T 7.66 3.94 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 1.24 0.00 0.00 84 C 8.32 4.22 0.00 3.09 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 85 L 8.01 4.19 0.00 1.90 1.68 0.90 0.52 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 86 R 7.90 3.71 0.00 1.92 1.97 0.00 2.21 0.00 0.00 2.62 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.63 0.00 87 D 7.99 4.36 0.00 3.15 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 88 L 7.62 4.26 0.00 1.99 1.77 0.86 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 89 D 7.88 4.42 0.00 2.71 2.71 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 0.00 0.00 0.00 90 Y 8.21 4.28 0.00 3.01 2.47 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 91 Y 8.00 4.15 0.00 3.17 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 92 L 7.86 4.04 0.00 1.91 1.72 0.97 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 93 R 8.07 3.77 0.00 1.87 1.91 0.00 3.13 0.00 0.00 3.13 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 1.30 0.00 94 L 7.67 3.76 0.00 1.97 1.75 0.83 0.79 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 95 V 7.54 3.62 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 0.30 0.00 0.00 0.79 0.00 0.00 96 T 7.53 3.84 4.21 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 1.20 0.00 0.00 97 Y 8.01 4.41 0.00 3.10 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 98 G 7.92 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 99 I 6.87 2.78 1.79 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.77 1.12 0.00 0.00 108 E 8.38 4.08 0.00 2.24 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 2.65 2.64 0.00 109 E 8.07 3.99 0.00 2.12 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 2.36 2.38 0.00 110 I 7.38 4.28 1.98 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 1.45 0.55 0.83 0.00 0.00 111 G 8.36 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 0.00 0.00 0.00 0.00 112 L 8.30 4.69 0.00 1.84 1.72 1.10 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 113 V 7.92 3.85 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 0.79 0.00 0.00 1.00 0.00 0.00 114 G 8.99 4.10 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 0.00 0.00 0.00 115 V 7.69 3.62 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 124 T 7.64 4.14 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 0.77 0.00 0.00 125 P 0.00 4.41 0.00 2.18 2.16 0.00 3.63 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 2.02 1.93 0.00 126 I 8.34 3.75 1.92 0.00 0.00 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 1.88 1.50 0.97 0.00 0.00 127 S 8.11 4.20 0.00 4.07 4.10 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 0.00 128 A 7.42 4.07 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 V 7.44 3.62 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 1.03 0.00 0.00 0.50 0.00 0.00 130 A 8.29 3.92 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.40 3.99 0.00 2.29 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 0.00 2.29 2.35 0.00 132 G 7.88 3.55 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 0.00 0.00 0.00 133 V 7.70 3.74 2.23 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 1.21 0.00 0.00 0.95 0.00 0.00 134 K 7.99 4.01 0.00 2.02 1.90 0.00 1.67 0.00 0.00 1.83 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.41 1.47 7.81 135 C 7.88 4.16 0.00 3.14 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 0.00 136 M 8.11 3.95 0.00 2.07 2.12 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.77 2.54 0.00 137 K 7.45 2.58 0.00 1.68 1.83 0.00 1.77 0.00 0.00 1.62 0.00 0.00 2.98 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.26 1.34 7.81 138 S 7.32 3.99 0.00 4.09 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 0.00 139 V 7.28 3.61 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 0.77 0.00 0.00 0.89 0.00 0.00 140 A 7.25 4.44 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 0.00 141 S 8.24 4.36 0.00 3.88 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 0.00 142 S 7.67 4.43 0.00 4.03 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 0.00 143 L 7.26 4.36 0.00 1.83 1.75 0.91 0.98 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 0.00 144 L 7.17 4.76 0.00 1.77 1.51 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 145 S 8.42 4.51 0.00 3.84 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 0.00 146 G 7.89 3.53 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 0.00 0.00 0.00 147 E 7.94 4.26 0.00 2.08 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 0.00 2.32 2.43 0.00 148 D 7.98 4.40 0.00 2.88 2.70 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 0.00 149 S 7.97 4.29 0.00 4.04 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 0.00 150 A 7.48 3.74 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 *161 E 8.23 3.63 0.00 1.89 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 0.00 2.27 2.35 0.00 162 A 8.07 4.22 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 G 8.01 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 0.00 0.00 0.00 164 F 7.87 4.51 0.00 2.82 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 0.00 165 Y 8.27 4.11 0.00 3.21 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 0.00 166 F 8.31 4.37 0.00 3.14 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 0.00 167 D 8.46 4.51 0.00 2.91 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 0.00 168 Y 7.95 3.98 0.00 2.99 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 0.00 169 V 7.42 3.61 2.30 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 0.87 0.00 0.00 1.17 0.00 0.00 170 V 7.86 3.79 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 0.95 0.00 0.00 1.09 0.00 0.00 171 G 7.76 3.60 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 0.00 0.00 0.00 172 A 7.46 4.21 1.09 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 0.00 0.00 173 M 7.27 4.48 0.00 1.99 2.26 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.41 0.00 174 Q 7.75 4.15 0.00 2.07 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.65 0.00 0.00 0.00 0.00 0.00 2.21 2.36 0.00 * Residues marked with a * may have inaccurate shift predictions.