NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.2972 8.3344 115.2932 58.0761 63.4796 172.5214 3 V 3.9269 8.3181 127.6959 60.9660 31.9516 173.7785 4 L 4.5191 9.1557 128.9635 53.2957 44.1317 176.1333 5 S 4.2966 8.2892 114.7327 58.1388 63.0794 172.9007 6 I 4.4912 7.9602 126.9953 59.2554 38.3719 175.6809 7 V 3.8795 8.6888 127.4919 63.1476 31.9255 175.2936 8 T 4.8947 8.3596 117.3156 59.4467 71.9008 173.8806 9 V 4.0121 8.5492 117.4714 61.1134 32.3718 174.1164 10 P 4.6156 0.0000 0.0000 62.4398 31.9433 174.9674 11 D 4.2464 8.0967 121.9564 56.1319 41.2304 178.1618 12 K 4.0913 8.7525 131.7218 59.5076 31.4909 175.3148 13 R 4.1869 8.5960 117.1342 59.9129 29.8138 178.6810 14 L 4.1644 8.1714 118.0990 56.7837 41.4185 178.4525 15 S 4.8462 7.8494 114.8909 57.2853 63.6139 173.6761 16 L 4.7592 7.0080 122.6528 53.1725 42.9108 176.5006 17 C 4.5887 8.6052 117.5045 58.5129 30.8438 173.0045 18 S 4.9159 9.2156 117.2036 57.5979 64.8173 173.3757 19 E 4.6025 8.8202 122.6890 55.0555 31.2102 175.6145 20 E 4.3308 8.7647 123.4598 56.7204 30.5124 176.4602 21 V 3.9461 9.0251 129.2331 62.5594 32.1588 176.4604 22 E 4.2100 8.9272 124.3263 58.4353 29.9252 173.6604 23 K 4.5583 7.4535 115.6928 55.2842 35.1616 176.2634 24 V 3.8562 8.1969 121.8266 62.0525 30.4830 174.9565 25 D 5.0702 8.0262 130.4948 51.7345 43.3865 176.5094 26 Q 3.9354 8.5604 119.5800 61.1377 27.4147 174.8707 27 S 4.3774 8.0821 114.2876 60.9052 62.4079 176.2102 28 I 3.7577 7.8066 122.4833 64.1786 36.8509 178.4189 29 R 3.7139 7.8915 121.3248 59.7614 29.8679 179.7280 30 K 4.1498 8.0272 123.3956 59.8298 31.5686 180.6163 31 L 4.1604 7.6709 121.0869 58.0333 42.0711 179.1004 32 V 3.7061 8.2171 118.6227 66.2301 31.3809 177.6326 33 D 4.5182 8.9151 118.8210 57.6377 40.6508 178.6223 34 D 4.5013 8.2670 119.2845 57.6785 40.7621 178.6810 35 M 4.1099 8.5252 119.6578 58.3640 31.8624 178.7056 36 F 4.2938 8.3544 120.7803 61.2782 39.5685 176.7357 37 E 3.7131 8.4083 119.0506 59.6873 29.4949 179.0212 38 T 3.8232 8.2922 116.0759 66.7287 68.4122 176.4302 39 M 4.0038 8.2331 120.3836 58.8663 32.2727 177.8346 40 H 3.9778 8.2553 118.5395 59.0589 29.7744 176.9860 41 A 3.9399 7.9216 121.8129 54.7176 18.2121 178.3507 42 N 4.6211 7.7075 111.5662 52.1079 39.1458 174.9935 43 Q 3.3947 7.7235 118.3606 56.9020 26.8942 173.9032 44 G 4.1051 8.0260 105.1670 44.4117 0.0000 174.4569 45 L 4.5573 7.7110 118.7977 54.9115 43.1178 176.4945 46 G 4.5426 7.7112 103.8506 45.3040 0.0000 172.3714 47 L 4.6627 8.6163 119.0788 54.3461 46.3289 173.7829 48 A 4.9815 8.9658 129.3663 50.4671 21.0594 177.5664 49 A 4.0426 8.5060 122.9246 55.2695 18.3465 180.8674 50 V 3.6156 7.7581 118.4415 64.5026 31.1848 178.3993 51 Q 4.0616 8.0618 117.9235 57.6675 28.1359 177.9017 52 V 4.6416 7.2716 113.9233 59.9973 32.3098 176.5110 53 G 3.8651 8.2278 106.2859 45.1342 0.0000 173.7706 54 V 4.2744 7.4520 119.3250 61.3037 34.0669 175.4041 55 H 5.0711 8.4515 127.4371 54.0075 26.6652 174.1915 56 K 4.9869 7.5739 117.2689 54.4845 36.5775 178.7175 57 R 4.4324 8.6931 123.1340 55.2785 28.8723 174.5732 58 I 5.2744 7.6412 121.5134 59.3351 42.0993 174.1068 59 L 5.2112 9.1080 125.4745 54.4953 44.4541 175.2479 60 V 5.4110 8.5189 112.4235 59.1657 35.8094 174.6592 61 M 5.3306 8.4899 120.7709 54.2662 37.2116 174.2410 62 N 5.1378 9.5047 121.2086 53.1059 42.1768 173.5220 63 V 4.5123 8.9099 128.8645 60.3463 32.8677 173.3613 64 P 4.8174 0.0000 0.0000 62.0427 32.3340 175.9943 65 E 3.5299 8.4906 124.3746 56.3382 30.0157 177.1857 66 E 3.7537 8.8461 123.8832 56.7132 29.9773 175.2944 *67 F 3.8824 8.7348 124.6922 56.7986 37.6245 172.6248 68 E 4.3654 8.4681 124.3074 54.1090 28.7917 172.4504 69 D 4.5255 8.5674 126.0140 54.5340 41.5137 176.2971 *78 D 4.4945 7.6566 115.5121 53.5442 41.2417 179.3012 79 K 4.6896 8.1609 117.4813 55.3119 34.4136 176.7543 80 I 3.8893 8.0299 124.2542 61.2155 37.7831 176.2403 81 E 4.0912 8.7864 119.8300 58.1993 29.6175 176.2654 82 G 4.0694 9.2046 112.8803 44.4337 0.0000 173.0054 83 Y 4.4967 7.9640 116.8953 56.9875 39.3518 174.6454 84 E 4.7462 8.7415 120.2371 54.8241 32.9788 177.0807 85 L 4.5460 8.3959 121.2237 56.1359 42.6382 175.7423 86 Y 4.8440 7.3322 114.5141 55.5938 41.1182 174.0757 87 G 3.8986 9.3773 106.1416 43.5617 0.0000 170.9513 88 G 3.9463 8.0497 105.3715 43.2199 0.0000 171.6736 89 P 4.6216 0.0000 0.0000 62.7477 32.1896 175.9695 90 Y 4.6972 9.0237 120.7343 56.2663 41.1102 174.2134 91 C 5.0316 8.7671 123.1073 57.7218 34.4867 172.4022 92 I 4.5370 9.0662 127.6283 59.6958 39.8334 174.5094 93 I 4.7735 8.7544 128.2242 59.7710 40.1151 175.8822 94 N 4.2809 8.9262 123.2748 53.6311 36.5007 173.3267 95 P 4.6700 0.0000 0.0000 62.7502 32.6023 175.6795 96 K 4.6078 9.2959 122.3962 54.5730 35.1695 174.9018 97 I 4.4483 8.5624 128.6266 61.5377 37.2081 176.0730 98 V 4.3702 8.6509 120.1655 61.3158 33.4069 175.4660 99 D 4.6448 7.7877 117.9772 53.4623 44.4365 173.8864 100 I 5.1067 8.1698 124.2916 59.4754 41.1104 174.4101 101 S 4.3812 8.8267 124.3423 58.4370 63.2004 174.6489 102 Q 4.1208 8.6912 120.7235 58.5903 29.2144 176.7607 103 E 4.1858 8.0789 118.1735 56.2249 30.4636 176.3166 104 K 5.1749 8.6304 122.9779 54.5165 35.6550 175.8054 105 V 4.4489 8.8130 121.7801 59.8109 35.0408 174.1686 106 K 4.8775 8.6094 124.5236 55.4631 33.0294 175.4411 107 L 4.9997 8.7277 126.4161 52.6781 46.5439 175.4465 108 K 4.2261 8.7226 122.6059 56.1072 32.9275 175.8167 109 E 4.7696 9.4789 126.7715 54.5780 33.1442 175.1101 110 G 4.0369 7.9680 108.0961 45.0476 0.0000 171.0407 111 C 4.7911 7.7785 115.6860 58.3054 34.1105 174.6523 112 L 4.1411 8.6513 125.9382 57.2410 41.6118 178.0135 113 S 4.6226 8.0650 113.4249 58.9191 63.5483 173.7408 114 V 4.3798 7.6128 120.1450 60.4626 31.1452 172.9562 115 P 4.2923 0.0000 0.0000 64.1699 32.1383 177.6622 116 G 4.0544 9.1863 109.8918 45.3579 0.0000 172.1766 117 Y 4.8273 7.2666 119.1548 55.5005 41.4362 174.4939 118 F 5.0125 7.7879 124.0694 56.0266 43.0741 173.2306 119 D 4.6727 8.8917 120.8990 53.4694 45.5266 173.1609 120 Y 4.9216 8.7034 119.3402 57.3423 39.0810 175.3900 121 I 4.7438 9.0372 124.7837 59.4731 41.2729 174.5266 122 V 4.6566 8.4295 126.3985 62.1414 32.5045 175.0635 123 R 4.6862 8.6426 125.4834 53.5944 35.2664 172.4909 124 P 4.5616 0.0000 0.0000 63.5409 30.1992 176.8869 125 Q 4.0178 9.1005 124.6124 58.3826 29.4928 175.9961 126 R 5.1511 8.1170 115.4921 54.5505 34.4293 174.6895 127 I 5.0088 8.7008 120.4868 59.8002 42.1538 173.0864 128 A 5.2256 9.3616 130.5371 50.1808 21.9031 175.4512 129 V 4.8633 8.5480 121.0989 61.4065 35.3120 174.2391 130 Q 5.1840 9.1769 127.3009 55.3734 30.9054 174.2018 131 Y 5.0975 8.4343 119.2353 56.3991 42.2279 172.9392 132 L 4.9985 9.0511 120.8468 53.8822 43.7334 176.9448 133 D 5.4520 8.7141 123.5008 51.5711 41.9013 176.3649 134 Y 4.0558 8.8762 118.5256 61.0875 38.6690 176.8254 135 N 4.5051 8.3972 114.0073 53.5588 38.9283 175.7142 136 G 3.8952 8.3542 106.8724 45.7120 0.0000 173.2491 137 N 4.7976 8.4892 117.3854 51.4236 40.0566 174.2032 138 E 4.4660 8.4584 121.2649 56.7192 30.2035 175.9335 139 C 4.7509 8.7902 121.3938 57.8367 33.3281 172.5970 140 I 4.9415 8.0271 119.2011 59.2942 40.6918 173.9362 141 I 4.5285 9.0737 129.4572 59.1316 40.8323 173.9112 142 K 4.5671 8.4365 128.2473 54.5311 34.0937 174.9708 143 A 5.2940 8.9862 126.7593 50.2939 22.5333 174.7336 144 Q 4.8585 9.0409 119.8220 53.3246 33.6468 176.8656 145 G 3.6567 8.1676 109.1999 46.8253 0.0000 177.1273 146 W 4.2451 8.6985 120.8619 59.2016 28.9216 177.7787 147 L 4.0436 7.8775 119.2535 58.1158 41.5670 178.8529 148 A 4.0023 7.9697 120.8354 54.9309 18.2746 179.5293 149 R 3.7609 8.0064 117.2247 59.7767 30.2177 178.2456 150 C 4.1368 8.5966 118.8083 62.4200 31.5252 175.1988 151 L 3.9216 8.0195 121.8023 58.4271 41.6199 179.0744 152 Q 3.9845 8.1478 117.9519 58.9961 28.4031 177.8648 153 H 4.1051 8.0664 118.4492 59.6276 30.2691 176.8316 154 E 4.2775 8.4989 120.1572 59.4485 29.1801 179.2529 155 I 3.7464 8.0357 120.0278 64.5225 37.0747 177.8335 156 D 4.4598 8.3366 119.7494 58.0555 40.6190 178.8898 157 H 4.3936 7.8892 117.1036 58.4469 28.7603 177.8525 158 L 4.1114 7.9012 120.4976 57.3493 41.1564 178.2912 159 N 4.6873 7.9378 113.5719 52.8867 38.8072 174.9421 160 G 3.9797 8.6079 107.3594 46.6491 0.0000 173.4017 161 T 4.5149 8.2257 115.9323 61.3415 71.5278 174.2323 162 V 4.4845 7.9073 119.0550 59.3978 34.1015 176.9388 163 F 4.6092 8.7557 116.9583 59.6219 37.7157 177.4580 164 L 3.6880 7.3150 119.5269 57.2701 41.0714 178.6182 165 K 3.6486 7.5221 119.1134 59.6472 31.9692 177.5817 166 Y 4.4541 7.2791 114.2563 58.3221 38.2901 175.7047 167 L 4.5870 7.0830 120.0392 53.2370 43.2852 177.2346 168 S 4.3422 8.4368 115.3257 58.5237 64.7873 175.2310 169 K 3.9002 8.7437 123.5724 59.6635 31.8685 178.9878 170 F 4.0962 8.1983 120.5640 61.2868 39.4523 177.2261 171 K 4.0663 8.0726 118.3147 59.1289 31.8447 179.3545 172 R 3.6766 8.0519 119.0530 59.5976 29.9850 178.3698 173 D 4.2262 7.9604 118.5802 57.2385 40.8022 178.4763 174 F 3.8507 7.9391 120.8001 61.0374 39.2873 176.9998 175 A 3.3585 7.8837 120.3381 55.1029 18.0617 179.6902 176 I 3.5006 7.4954 118.2630 64.4677 37.1468 178.3442 177 E 3.8867 8.1787 120.0948 58.6267 29.5168 178.7090 178 K 3.7273 7.6056 120.1040 59.1087 32.0659 178.9960 179 V 3.5645 7.6306 118.6968 65.7638 31.3253 178.2698 180 K 4.0076 7.9503 120.3503 59.9136 32.0174 180.1529 181 K 3.9064 8.2058 126.4325 60.1713 31.4683 181.7948 182 K 4.1936 7.8969 123.8494 59.9576 31.4400 181.9090 183 E 4.2192 7.8598 121.2648 59.8392 29.7632 180.0864 184 R 4.1641 8.9055 123.7720 62.2545 29.3920 181.7748 185 T 4.2253 8.4822 118.0444 66.5031 68.2520 179.1608 186 D 4.7744 8.3607 124.8893 58.0642 39.8044 180.8390 187 L 4.8290 7.3271 120.9254 57.1862 41.4145 182.2188 188 I 4.1051 7.4034 122.1184 61.2643 35.3660 180.5755 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 8.33 4.30 0.00 3.86 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 3 V 8.32 3.93 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 0.83 0.00 0.00 0.91 0.00 0.00 4 L 9.16 4.52 0.00 1.61 1.57 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 5 S 8.29 4.30 0.00 3.85 3.71 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 6 I 7.96 4.49 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.01 0.97 0.00 0.00 7 V 8.69 3.88 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 0.77 0.00 0.00 0.92 0.00 0.00 8 T 8.36 4.89 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 1.25 0.00 0.00 9 V 8.55 4.01 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 0.67 0.00 0.00 0.91 0.00 0.00 10 P 0.00 4.62 0.00 2.12 2.06 0.00 3.75 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.88 0.00 11 D 8.10 4.25 0.00 2.79 2.65 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 12 K 8.75 4.09 0.00 1.80 1.81 0.00 1.86 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.45 1.11 7.81 13 R 8.60 4.19 0.00 1.97 2.08 0.00 3.13 0.00 0.00 3.20 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.79 0.00 14 L 8.17 4.16 0.00 1.81 1.74 0.98 0.65 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 15 S 7.85 4.85 0.00 3.98 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 16 L 7.01 4.76 0.00 1.40 1.49 0.84 0.87 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 17 C 8.61 4.59 0.00 2.99 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 18 S 9.22 4.92 0.00 3.91 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 19 E 8.82 4.60 0.00 1.90 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 2.30 2.40 0.00 20 E 8.76 4.33 0.00 1.99 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 2.31 2.56 0.00 21 V 9.03 3.95 2.19 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 0.80 0.00 0.00 0.95 0.00 0.00 22 E 8.93 4.21 0.00 2.03 1.85 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 2.23 1.87 0.00 23 K 7.45 4.56 0.00 1.79 1.75 0.00 1.52 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.30 1.41 7.81 24 V 8.20 3.86 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 0.78 0.00 0.00 0.93 0.00 0.00 25 D 8.03 5.07 0.00 2.93 2.76 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 0.00 0.00 0.00 0.00 26 Q 8.56 3.94 0.00 2.08 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.95 0.00 0.00 0.00 0.00 0.00 2.37 2.01 0.00 27 S 8.08 4.38 0.00 3.87 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 28 I 7.81 3.76 1.91 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 1.70 0.87 0.89 0.00 0.00 29 R 7.89 3.71 0.00 1.84 1.68 0.00 2.66 0.00 0.00 2.56 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.35 0.00 30 K 8.03 4.15 0.00 1.78 1.83 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.84 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.38 1.33 7.81 31 L 7.67 4.16 0.00 1.78 1.90 0.94 0.80 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 32 V 8.22 3.71 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 1.19 0.00 0.00 1.02 0.00 0.00 33 D 8.92 4.52 0.00 2.93 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 34 D 8.27 4.50 0.00 2.90 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 35 M 8.53 4.11 0.00 2.11 2.38 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 2.76 2.59 0.00 36 F 8.35 4.29 0.00 3.19 3.26 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 37 E 8.41 3.71 0.00 2.29 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 0.00 2.31 2.37 0.00 38 T 8.29 3.82 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 1.23 0.00 0.00 39 M 8.23 4.00 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.71 0.00 40 H 8.26 3.98 0.00 2.68 2.91 0.00 5.85 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 A 7.92 3.94 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 42 N 7.71 4.62 0.00 2.82 2.83 0.00 0.00 7.08 7.03 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 43 Q 7.72 3.39 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.75 0.00 0.00 0.00 0.00 0.00 2.21 2.20 0.00 44 G 8.03 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 0.00 0.00 0.00 0.00 45 L 7.71 4.56 0.00 1.61 1.73 0.76 1.02 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 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.93 0.00 0.00 55 H 8.45 5.07 0.00 3.20 3.25 0.00 6.08 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 K 7.57 4.99 0.00 1.60 1.68 0.00 1.75 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.34 1.45 7.81 57 R 8.69 4.43 0.00 1.80 1.91 0.00 3.18 0.00 0.00 3.19 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.77 0.00 58 I 7.64 5.27 1.90 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 1.43 0.90 0.96 0.00 0.00 59 L 9.11 5.21 0.00 1.84 1.73 0.89 0.91 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 60 V 8.52 5.41 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 1.30 0.00 0.00 1.12 0.00 0.00 61 M 8.49 5.33 0.00 2.01 2.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.57 0.00 62 N 9.50 5.14 0.00 3.04 2.80 0.00 0.00 6.81 8.44 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 79 K 8.16 4.69 0.00 1.78 1.82 0.00 1.77 0.00 0.00 1.75 0.00 0.00 3.14 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.49 7.81 80 I 8.03 3.89 1.59 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.38 0.84 0.00 0.00 81 E 8.79 4.09 0.00 1.98 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 2.24 1.91 0.00 82 G 9.20 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 0.00 0.00 0.00 83 Y 7.96 4.50 0.00 3.14 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 84 E 8.74 4.75 0.00 1.93 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 2.19 2.38 0.00 85 L 8.40 4.55 0.00 1.92 1.91 1.02 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 86 Y 7.33 4.84 0.00 3.30 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 87 G 9.38 3.90 0.00 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8.65 4.14 0.00 1.69 1.72 0.92 0.89 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 0.00 113 S 8.07 4.62 0.00 3.96 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 0.00 114 V 7.61 4.38 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 1.00 0.00 0.00 0.95 0.00 0.00 115 P 0.00 4.29 0.00 2.22 2.04 0.00 3.82 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 116 G 9.19 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 0.00 117 Y 7.27 4.83 0.00 2.90 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 0.00 118 F 7.79 5.01 0.00 2.75 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 0.00 119 D 8.89 4.67 0.00 2.88 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 0.00 120 Y 8.70 4.92 0.00 2.97 2.95 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 V 8.55 4.86 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 1.18 0.00 0.00 0.93 0.00 0.00 130 Q 9.18 5.18 0.00 2.05 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.33 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 131 Y 8.43 5.10 0.00 3.15 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 L 9.05 5.00 0.00 1.67 1.65 0.93 0.98 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 0.00 133 D 8.71 5.45 0.00 2.98 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 0.00 134 Y 8.88 4.06 0.00 2.87 3.01 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 0.00 135 N 8.40 4.51 0.00 2.94 2.87 0.00 0.00 6.97 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 0.00 136 G 8.35 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 0.00 0.00 0.00 0.00 137 N 8.49 4.80 0.00 3.03 2.69 0.00 0.00 7.04 7.46 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 0.00 138 E 8.46 4.47 0.00 1.78 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 2.26 2.24 0.00 139 C 8.79 4.75 0.00 1.25 2.40 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 0.00 140 I 8.03 4.94 1.81 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.69 0.86 0.00 0.00 141 I 9.07 4.53 1.94 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 1.21 0.81 0.00 0.00 142 K 8.44 4.57 0.00 1.11 0.74 0.00 1.27 0.00 0.00 1.12 0.00 0.00 2.74 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.99 1.10 7.81 143 A 8.99 5.29 1.24 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 0.00 0.00 144 Q 9.04 4.86 0.00 2.01 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 5.72 0.00 0.00 0.00 0.00 0.00 2.18 2.41 0.00 145 G 8.17 3.66 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 W 8.70 4.25 0.00 3.49 3.26 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 0.00 147 L 7.88 4.04 0.00 1.99 1.87 0.97 0.90 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 0.00 148 A 7.97 4.00 1.45 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 0.00 0.00 149 R 8.01 3.76 0.00 1.87 2.14 0.00 3.31 0.00 0.00 3.11 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.85 0.00 150 C 8.60 4.14 0.00 3.22 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 0.00 151 L 8.02 3.92 0.00 1.84 1.80 0.79 0.63 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 0.00 152 Q 8.15 3.98 0.00 2.17 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.53 0.00 0.00 0.00 0.00 0.00 2.38 2.46 0.00 153 H 8.07 4.11 0.00 3.18 3.56 0.00 5.95 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 E 8.50 4.28 0.00 2.20 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 0.00 2.64 2.56 0.00 155 I 8.04 3.75 2.01 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 1.53 1.57 0.94 0.00 0.00 156 D 8.34 4.46 0.00 2.93 2.96 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 0.00 157 H 7.89 4.39 0.00 3.44 3.35 0.00 5.63 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 L 7.90 4.11 0.00 1.93 1.76 1.05 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 159 N 7.94 4.69 0.00 2.85 2.86 0.00 0.00 6.96 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 0.00 160 G 8.61 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 0.00 0.00 0.00 161 T 8.23 4.51 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 1.07 0.00 0.00 162 V 7.91 4.48 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 0.94 0.00 0.00 0.82 0.00 0.00 163 F 8.76 4.61 0.00 3.54 3.39 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 0.00 164 L 7.32 3.69 0.00 1.46 1.51 0.66 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 165 K 7.52 3.65 0.00 1.46 1.43 0.00 1.53 0.00 0.00 1.53 0.00 0.00 3.03 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.79 1.16 7.81 166 Y 7.28 4.45 0.00 3.17 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 0.00 167 L 7.08 4.59 0.00 1.81 1.71 1.16 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 168 S 8.44 4.34 0.00 4.12 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 0.00 169 K 8.74 3.90 0.00 1.87 1.92 0.00 1.72 0.00 0.00 1.77 0.00 0.00 3.02 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.56 1.52 7.81 170 F 8.20 4.10 0.00 3.19 3.08 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 0.00 171 K 8.07 4.07 0.00 2.03 2.02 0.00 2.03 0.00 0.00 1.80 0.00 0.00 3.01 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.64 1.63 7.81 172 R 8.05 3.68 0.00 1.80 2.07 0.00 2.99 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.52 0.00 173 D 7.96 4.23 0.00 2.66 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 0.00 174 F 7.94 3.85 0.00 2.86 3.02 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 0.00 175 A 7.88 3.36 0.48 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 0.00 176 I 7.50 3.50 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 1.28 1.07 0.81 0.00 0.00 177 E 8.18 3.89 0.00 1.98 1.75 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 2.18 2.19 0.00 178 K 7.61 3.73 0.00 1.27 1.66 0.00 1.68 0.00 0.00 1.67 0.00 0.00 3.12 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.38 1.33 7.81 179 V 7.63 3.56 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 1.03 0.00 0.00 0.89 0.00 0.00 180 K 7.95 4.01 0.00 1.75 1.77 0.00 1.66 0.00 0.00 1.73 0.00 0.00 2.91 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.40 1.44 7.81 181 K 8.21 3.91 0.00 1.77 1.82 0.00 1.81 0.00 0.00 1.68 0.00 0.00 2.90 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.33 7.81 182 K 7.90 4.19 0.00 1.80 1.85 0.00 1.78 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.35 7.81 183 E 7.86 4.22 0.00 2.00 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 2.33 2.42 0.00 184 R 8.91 4.16 0.00 1.78 1.93 0.00 3.27 0.00 0.00 3.20 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 185 T 8.48 4.23 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 0.00 186 D 8.36 4.77 0.00 2.77 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 L 7.33 4.83 0.00 1.76 1.57 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 188 I 7.40 4.11 1.87 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 1.16 1.10 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.