NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 S 4.4560 8.3349 115.4147 57.8797 64.3881 172.4231 6 N 4.3984 8.5589 117.7617 53.1525 38.6756 174.1323 7 D 4.8037 9.0347 123.1809 54.7324 42.7276 174.5465 8 Y 4.5805 8.8905 121.8802 55.8983 41.5646 174.3914 9 R 5.0770 8.2319 125.0678 54.3230 33.2443 174.7439 10 V 4.6303 8.7696 123.6910 60.8693 34.4846 173.8797 11 A 5.0767 8.3915 129.0564 50.0659 21.8468 175.1224 12 V 4.7237 8.3896 122.0010 61.1751 33.8687 174.6492 13 F 5.1372 10.1192 126.0347 53.9590 43.2092 174.6241 14 G 4.6939 9.0885 110.2447 44.3655 0.0000 172.0553 15 A 4.2353 8.0469 123.0491 51.5340 19.0200 177.5728 16 G 3.7426 8.4819 109.1915 47.3243 0.0000 174.3769 17 G 3.7852 9.0153 111.5236 45.1722 0.0000 174.6023 18 V 3.7543 7.1569 111.5314 62.4767 31.9940 177.0986 19 G 4.3322 8.5858 109.0964 45.6577 0.0000 175.7493 20 K 3.9419 8.7068 120.5637 59.6369 31.9675 179.0524 21 S 4.4580 8.0405 115.8931 61.2741 62.7294 176.9115 22 S 4.2099 8.1005 117.3963 61.3774 62.6744 176.4845 23 L 4.0771 8.3978 122.1621 57.8924 41.3610 179.7513 24 V 3.6674 7.9200 118.0540 66.1320 31.4223 178.0984 25 L 3.7250 8.2121 119.0967 57.5477 41.2858 179.5076 26 R 4.1341 8.2715 120.3414 58.7367 29.8170 178.4283 27 F 4.1029 7.9872 119.4447 61.3065 39.5019 176.8591 28 V 3.3985 7.6208 116.2831 64.3663 31.6020 176.5654 29 K 4.2236 8.1144 115.7097 55.2786 33.5512 177.0356 30 G 3.8485 7.9106 106.3656 46.1202 0.0000 173.1908 31 T 4.6970 7.4941 108.7710 59.5126 71.5267 172.6964 32 F 4.9861 8.3910 123.0724 56.6556 42.3477 173.4059 33 R 4.4602 7.3629 123.5469 54.0563 31.6464 175.7430 34 E 3.9898 8.5620 120.7299 58.8455 29.9303 177.7913 35 S 4.3276 7.7556 112.1930 58.0544 63.8899 172.5165 36 Y 4.6423 8.3915 122.6871 55.9764 39.6748 174.9621 37 I 4.0605 7.8144 127.7631 58.4306 39.0363 173.7275 38 P 4.1586 0.0000 0.0000 62.8513 31.8086 176.0616 39 T 4.5658 8.1997 117.2956 62.0960 70.4800 174.4180 40 V 3.8311 7.9307 124.8981 63.4551 32.3512 175.4257 41 E 4.7387 7.3060 116.5575 55.5240 32.4464 173.5961 42 D 5.1050 8.9272 126.9947 52.5949 44.6192 175.1387 43 T 5.1204 7.9267 110.3026 60.2390 72.2381 172.6528 44 Y 4.8052 8.9811 119.8044 56.5128 42.3005 174.4993 45 R 5.2973 8.7317 121.4830 54.7882 33.1258 175.2289 46 Q 4.5490 8.8293 122.0121 54.4570 33.0807 173.8471 47 V 4.3957 8.4044 125.9711 62.8669 32.7054 174.7941 48 I 4.7546 8.6526 120.3179 59.4648 42.0036 173.2060 49 S 5.1237 8.7164 116.4959 57.5433 63.3294 173.9309 50 C 5.5156 9.5211 121.5064 56.5048 42.2432 174.1736 *53 S 4.5253 8.0268 114.8758 58.2137 64.2432 172.6103 54 I 5.1287 8.1549 114.5527 59.7656 40.6359 173.0748 55 C 4.9781 8.6663 116.8575 55.1822 46.9424 172.0320 56 T 5.1182 8.4062 108.1772 59.8965 71.3261 173.0851 57 L 4.9173 8.9617 127.2025 54.5054 43.7743 174.8128 58 Q 5.0789 9.3787 128.1939 54.4977 31.4835 173.8538 59 I 4.9443 9.0059 128.0969 60.0205 39.8317 174.6622 60 T 4.7536 8.9115 124.5988 62.1131 70.2064 173.3916 61 D 4.9874 9.3366 128.4268 53.1777 41.7660 176.0415 62 T 4.2999 8.0881 117.6035 61.1114 71.3202 173.2074 63 T 4.6046 8.4604 116.0376 60.7744 68.4249 174.2914 64 G 4.3681 9.1181 114.2083 45.1179 0.0000 174.5652 65 S 4.3386 8.4412 115.5805 60.5939 63.6647 174.2091 *66 H 4.8484 8.0458 118.9949 53.3210 30.6719 179.9571 67 Q 4.5816 8.2016 117.7090 54.5207 28.2028 176.2051 68 F 4.9300 8.1996 124.7339 53.7765 39.3745 174.5173 69 P 4.3126 0.0000 0.0000 65.8260 31.5465 178.6143 70 A 4.0537 8.0402 120.0943 54.8829 18.3614 179.0775 71 M 3.9889 8.1331 116.4386 58.7738 32.3812 178.0946 72 Q 4.2279 8.3139 121.9874 59.9723 29.2349 178.7820 73 R 3.9186 7.9988 121.6876 61.5626 29.3767 180.2755 74 L 4.1710 7.9423 121.1514 58.1404 42.0389 179.2082 75 S 4.2650 8.3771 115.1369 61.6071 62.4992 176.9021 76 I 4.0273 7.7970 121.7554 64.6607 36.9760 178.1052 77 S 4.3012 8.1212 114.8427 61.8337 62.7681 176.7651 78 K 4.2184 8.1081 119.7629 57.7319 32.3164 178.1326 79 G 3.5843 7.3679 107.5154 45.6800 0.0000 173.1750 80 H 4.5194 8.2061 119.0470 57.1930 29.7763 175.4275 81 A 4.6903 6.7977 117.5782 50.3779 23.0694 175.0854 82 F 5.3811 9.0701 117.0858 55.8246 43.8538 174.0149 83 I 4.9718 9.0394 123.3849 59.5955 40.1127 174.4818 84 L 5.2876 9.2831 128.2289 53.3597 43.2702 175.4627 85 V 4.9907 9.0472 125.6431 61.3743 33.7742 174.2675 86 Y 4.9923 8.7685 124.7215 55.3656 42.2650 173.5649 87 S 5.1565 8.9045 114.5601 56.3653 64.0056 175.1200 88 I 3.9481 8.7149 120.9355 63.4342 37.4512 177.2777 89 T 4.5000 7.6872 109.5852 61.2233 68.9549 174.7233 90 S 4.4443 8.4177 117.8721 55.9547 64.2024 174.3534 91 R 4.0252 8.6563 128.5234 59.2300 29.8143 178.7202 92 Q 4.0176 8.0952 119.3494 59.0941 28.8822 178.2564 93 S 4.2357 7.8382 114.5425 61.1540 63.2429 176.0881 94 L 4.0102 7.7051 125.2528 58.6218 41.9537 179.1946 95 E 4.0167 8.1474 118.2915 61.3371 29.3913 180.5795 96 E 4.4086 8.2064 117.4505 58.4527 29.6883 178.7602 97 L 4.3408 8.0310 119.4659 56.8698 41.7487 179.0861 98 K 4.2065 8.1069 118.9330 59.1866 32.1219 177.4179 99 P 4.2290 0.0000 0.0000 65.7853 31.0465 178.5640 100 I 3.4833 7.5045 119.2654 64.2083 37.1165 177.4275 101 Y 3.6294 8.0820 123.0274 61.1774 38.3774 178.5599 102 E 3.7219 8.1238 119.2481 61.1622 29.7398 180.7739 103 Q 3.9585 7.8331 120.3844 58.7514 29.0210 178.1796 104 I 3.2256 7.3728 121.0500 64.4503 36.8464 178.0726 105 C 3.8891 7.3148 118.3635 63.4247 27.9618 176.4380 106 E 4.0289 7.9456 118.9343 60.8840 29.3058 180.7456 107 I 4.1058 7.3387 119.4987 64.6845 37.9909 177.2088 108 K 4.4414 8.2954 127.8202 56.3156 32.6087 178.8062 *113 S 4.4140 8.5278 120.2211 58.5897 64.7775 173.6142 114 I 4.4367 7.5551 122.3375 58.8504 38.5447 173.4075 115 P 4.5314 0.0000 0.0000 62.9058 32.5046 175.4541 116 I 5.2826 8.5407 124.4454 59.8186 41.4153 173.6324 117 M 5.1402 9.0971 126.9506 53.6252 34.9321 173.9756 118 L 5.1043 9.2828 129.2520 54.3087 44.0007 175.2384 119 V 4.7753 9.3516 126.5933 61.0765 34.7173 174.3105 120 G 3.2037 8.6290 115.9980 44.6947 0.0000 172.6672 121 N 5.2363 8.5529 126.1854 51.2640 41.8059 174.4993 122 K 4.2917 8.7657 116.3222 57.5872 28.8993 177.9718 123 C 4.3144 8.0416 114.6933 60.1300 29.5941 174.4154 124 D 4.4163 8.0132 120.3391 55.8348 39.8010 176.2291 125 E 4.3258 8.0842 121.3788 55.6694 29.8218 178.2476 126 S 4.1572 8.2238 117.5285 61.4705 63.3475 175.9158 127 P 4.2830 0.0000 0.0000 65.1454 31.2303 177.1418 128 S 4.5873 8.1090 113.2023 57.9413 62.9665 173.7888 129 R 4.1880 7.8294 122.1651 56.8326 30.0771 175.9833 130 E 4.4531 9.2121 124.1355 56.0847 31.6251 176.0314 131 V 4.2339 7.6328 117.9036 60.7243 32.6656 175.1372 132 Q 4.2845 8.3627 126.6946 55.5735 29.5727 177.5729 133 S 4.2910 8.8442 117.5154 61.9364 62.8714 177.2716 134 S 4.0293 8.0471 116.4085 61.2448 62.6845 176.2003 135 E 3.7275 8.0650 122.7309 59.0698 29.3405 178.6870 136 A 3.5531 7.5280 120.3089 54.7314 18.4574 179.1149 137 E 3.3817 7.7234 117.2637 59.4161 29.5033 179.4466 138 A 3.8466 7.7093 120.5668 54.9596 18.3415 179.4966 139 L 3.3437 7.2353 118.0426 58.0080 42.0677 179.0113 140 A 3.9298 7.8638 123.3370 55.6063 18.3249 180.4823 141 R 3.8936 7.8993 119.4319 61.8202 29.2903 181.7953 142 T 4.1001 7.4227 109.6371 64.4381 68.7705 175.9816 143 W 4.4230 8.1498 119.2870 56.1995 29.5882 176.0970 144 K 3.9027 7.8975 117.5682 57.9043 29.6117 173.7847 145 C 5.1623 8.2057 111.1525 56.2540 33.1624 173.4179 146 A 4.6779 8.6502 120.6295 51.3616 20.1966 176.2322 147 F 5.6456 8.4793 120.4879 57.0823 42.8499 173.4710 148 M 4.0316 8.0547 120.6504 54.2336 34.7348 172.9929 149 E 5.1144 8.1813 119.0828 54.9147 32.0384 175.3393 150 T 4.8778 8.6635 112.1518 60.0458 73.3109 172.7089 151 S 4.6926 8.8436 115.8420 56.4695 64.3431 174.5429 152 A 3.9884 8.8568 131.6419 55.0390 18.6192 179.4053 153 K 2.4800 7.7704 115.9626 58.6723 32.1896 177.4142 154 L 4.2076 7.6403 115.2893 53.7240 42.2243 175.5859 155 N 4.0442 7.2359 115.7835 54.7861 37.7685 173.5733 156 H 4.6291 8.3519 117.7422 55.5744 31.4091 174.2744 157 N 4.5353 8.6276 121.5798 54.0732 35.9280 176.3990 158 V 3.6092 7.6932 119.1802 66.1553 31.6701 178.0621 159 K 4.3462 8.1675 117.7302 59.8046 31.8437 179.0018 160 E 4.0965 8.1953 118.2467 59.1093 29.3924 178.7793 161 L 3.7641 7.8683 120.4394 58.4389 42.0997 179.2791 162 F 3.8466 7.6386 116.1687 60.1968 38.7593 177.8205 163 Q 4.1097 8.5352 120.5474 59.7824 28.3343 179.5364 164 E 4.0247 8.3033 118.4050 60.7928 30.1561 180.2643 165 L 4.2935 7.9204 121.1764 58.2232 42.2990 179.2364 166 L 3.9986 8.0604 118.8869 57.6094 41.3060 178.9256 167 N 4.3712 8.0756 116.2180 56.3096 38.9030 176.4942 168 L 4.3269 7.5112 118.9219 55.6035 41.8342 176.6729 169 E 4.1239 7.5510 120.3491 56.0004 29.4736 176.2252 170 K 4.5371 8.5965 124.2560 56.7163 33.7803 177.0705 171 R 4.2115 8.5576 119.3434 58.2122 30.4092 176.1568 172 R 4.6007 7.5862 112.0081 54.8651 32.6096 174.0311 173 T 4.4062 8.2730 108.2489 60.1641 69.4710 173.8740 174 V 4.8829 7.8280 119.0997 59.6237 35.5594 174.9822 175 S 4.5916 8.6021 117.1406 56.9609 66.8619 174.5233 176 L 4.2964 8.4100 119.5328 55.1837 41.0947 177.2094 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 5 S 8.33 4.46 0.00 4.01 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 6 N 8.56 4.40 0.00 2.75 2.84 0.00 0.00 6.81 7.18 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 7 D 9.03 4.80 0.00 2.60 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 8 Y 8.89 4.58 0.00 3.00 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 9 R 8.23 5.08 0.00 1.59 1.68 0.00 3.10 0.00 0.00 3.33 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 10 V 8.77 4.63 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 1.07 0.00 0.00 1.04 0.00 0.00 11 A 8.39 5.08 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 12 V 8.39 4.72 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 1.01 0.00 0.00 1.04 0.00 0.00 13 F 10.12 5.14 0.00 3.15 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 14 G 9.09 4.69 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 15 A 8.05 4.24 1.44 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 0.00 0.00 16 G 8.48 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 9.02 3.79 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 0.00 0.00 0.00 18 V 7.16 3.75 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 0.82 0.00 0.00 1.15 0.00 0.00 19 G 8.59 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 20 K 8.71 3.94 0.00 1.89 2.03 0.00 1.75 0.00 0.00 2.03 0.00 0.00 3.22 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.62 1.64 7.81 21 S 8.04 4.46 0.00 3.93 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 22 S 8.10 4.21 0.00 4.14 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 23 L 8.40 4.08 0.00 1.90 1.85 0.92 nan 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 24 V 7.92 3.67 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 0.95 0.00 0.00 1.12 0.00 0.00 25 L 8.21 3.73 0.00 1.67 1.63 0.90 0.52 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 26 R 8.27 4.13 0.00 2.09 2.07 0.00 3.22 0.00 0.00 3.24 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.61 0.00 27 F 7.99 4.10 0.00 3.05 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 28 V 7.62 3.40 1.83 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 0.78 0.00 0.00 0.83 0.00 0.00 29 K 8.11 4.22 0.00 1.77 1.75 0.00 1.84 0.00 0.00 1.65 0.00 0.00 3.03 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.17 1.39 7.81 30 G 7.91 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 31 T 7.49 4.70 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 1.27 0.00 0.00 32 F 8.39 4.99 0.00 2.94 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 33 R 7.36 4.46 0.00 1.75 1.71 0.00 3.09 0.00 0.00 3.15 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.34 0.00 34 E 8.56 3.99 0.00 2.24 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 1.86 0.00 35 S 7.76 4.33 0.00 3.97 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 36 Y 8.39 4.64 0.00 2.89 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 37 I 7.81 4.06 1.75 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 1.31 0.70 0.81 0.00 0.00 38 P 0.00 4.16 0.00 1.96 1.97 0.00 3.37 0.00 0.00 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.66 0.00 39 T 8.20 4.57 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 40 V 7.93 3.83 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 0.20 0.00 0.00 0.93 0.00 0.00 41 E 7.31 4.74 0.00 1.81 1.62 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 2.07 2.22 0.00 42 D 8.93 5.11 0.00 2.64 2.17 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 43 T 7.93 5.12 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 44 Y 8.98 4.81 0.00 2.86 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 45 R 8.73 5.30 0.00 1.68 1.84 0.00 3.18 0.00 0.00 3.16 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.59 0.00 46 Q 8.83 4.55 0.00 2.04 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 7.02 0.00 0.00 0.00 0.00 0.00 2.19 2.18 0.00 47 V 8.40 4.40 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 0.85 0.00 0.00 0.93 0.00 0.00 48 I 8.65 4.75 2.11 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 1.15 0.61 0.96 0.00 0.00 49 S 8.72 5.12 0.00 3.91 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 50 C 9.52 5.52 0.00 2.78 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 *53 S 8.03 4.53 0.00 3.80 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 54 I 8.15 5.13 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 1.40 0.67 0.91 0.00 0.00 55 C 8.67 4.98 0.00 3.17 3.22 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.41 5.12 4.27 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 1.22 0.00 0.00 57 L 8.96 4.92 0.00 1.88 1.82 1.20 0.68 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 58 Q 9.38 5.08 0.00 2.13 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.55 0.00 0.00 0.00 0.00 0.00 2.26 2.31 0.00 59 I 9.01 4.94 2.03 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.64 1.08 0.00 0.00 60 T 8.91 4.75 4.17 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 1.14 0.00 0.00 61 D 9.34 4.99 0.00 2.94 2.85 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 62 T 8.09 4.30 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 0.78 0.00 0.00 63 T 8.46 4.60 4.60 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 1.48 0.00 0.00 64 G 9.12 4.37 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 0.00 65 S 8.44 4.34 0.00 4.14 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 0.00 *66 H 8.05 4.85 0.00 2.90 2.85 0.00 7.18 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 Q 8.20 4.58 0.00 2.05 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.25 0.00 0.00 0.00 0.00 0.00 2.19 1.92 0.00 68 F 8.20 4.93 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 69 P 0.00 4.31 0.00 2.28 2.32 0.00 3.72 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 2.09 2.03 0.00 70 A 8.04 4.05 1.38 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 0.00 0.00 0.00 71 M 8.13 3.99 0.00 2.21 2.15 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.87 0.00 72 Q 8.31 4.23 0.00 2.36 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.84 6.52 0.00 0.00 0.00 0.00 0.00 2.30 2.49 0.00 73 R 8.00 3.92 0.00 1.87 1.94 0.00 3.32 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.53 0.00 74 L 7.94 4.17 0.00 2.00 1.84 0.93 1.03 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 75 S 8.38 4.26 0.00 4.33 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 I 7.80 4.03 1.97 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 1.17 0.60 0.64 0.00 0.00 77 S 8.12 4.30 0.00 4.00 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 78 K 8.11 4.22 0.00 1.77 1.84 0.00 1.71 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.47 1.61 7.81 79 G 7.37 3.58 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 0.00 0.00 0.00 80 H 8.21 4.52 0.00 2.14 2.98 0.00 5.84 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 81 A 6.80 4.69 1.14 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 0.00 0.00 82 F 9.07 5.38 0.00 3.10 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 83 I 9.04 4.97 1.87 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.64 0.85 0.00 0.00 84 L 9.28 5.29 0.00 1.85 1.87 1.13 0.74 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 85 V 9.05 4.99 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 0.98 0.00 0.00 0.98 0.00 0.00 86 Y 8.77 4.99 0.00 3.08 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 87 S 8.90 5.16 0.00 3.93 3.81 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 88 I 8.71 3.95 1.95 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 1.50 0.98 0.94 0.00 0.00 89 T 7.69 4.50 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 1.23 0.00 0.00 90 S 8.42 4.44 0.00 3.83 3.79 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 91 R 8.66 4.03 0.00 1.88 1.93 0.00 3.17 0.00 0.00 3.25 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.69 0.00 92 Q 8.10 4.02 0.00 2.13 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.90 0.00 0.00 0.00 0.00 0.00 2.45 2.43 0.00 93 S 7.84 4.24 0.00 4.22 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 94 L 7.71 4.01 0.00 1.34 1.69 0.13 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 95 E 8.15 4.02 0.00 2.03 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 2.25 2.24 0.00 96 E 8.21 4.41 0.00 2.17 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 2.39 2.64 0.00 97 L 8.03 4.34 0.00 2.11 2.02 1.23 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 98 K 8.11 4.21 0.00 2.03 2.04 0.00 1.73 0.00 0.00 1.79 0.00 0.00 2.92 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.85 1.72 7.81 99 P 0.00 4.23 0.00 2.23 2.30 0.00 3.80 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.07 0.00 100 I 7.50 3.48 1.92 0.00 0.00 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 1.40 0.53 0.39 0.00 0.00 101 Y 8.08 3.63 0.00 2.00 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 0.00 0.00 0.00 0.00 102 E 8.12 3.72 0.00 2.01 1.95 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 2.25 2.20 0.00 103 Q 7.83 3.96 0.00 2.07 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.76 0.00 0.00 0.00 0.00 0.00 2.17 2.26 0.00 104 I 7.37 3.23 1.41 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.53 -0.09 0.32 0.00 0.00 105 C 7.31 3.89 0.00 2.76 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 0.00 106 E 7.95 4.03 0.00 2.05 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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4.28 0.00 2.04 2.12 0.00 3.60 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 128 S 8.11 4.59 0.00 4.03 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 0.00 129 R 7.83 4.19 0.00 1.87 1.86 0.00 3.24 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.71 0.00 130 E 9.21 4.45 0.00 2.22 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 2.24 2.07 0.00 131 V 7.63 4.23 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 0.76 0.00 0.00 0.95 0.00 0.00 132 Q 8.36 4.28 0.00 2.10 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.27 6.64 0.00 0.00 0.00 0.00 0.00 2.44 2.31 0.00 133 S 8.84 4.29 0.00 3.95 4.17 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 0.00 134 S 8.05 4.03 0.00 3.98 4.09 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 0.00 135 E 8.07 3.73 0.00 1.98 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 2.11 2.19 0.00 136 A 7.53 3.55 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 137 E 7.72 3.38 0.00 2.09 1.88 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 2.33 2.21 0.00 138 A 7.71 3.85 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.24 3.34 0.00 1.25 1.19 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 140 A 7.86 3.93 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 0.00 141 R 7.90 3.89 0.00 1.85 1.95 0.00 3.28 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 142 T 7.42 4.10 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 1.19 0.00 0.00 143 W 8.15 4.42 0.00 3.12 2.67 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 0.00 0.00 0.00 144 K 7.90 3.90 0.00 2.31 1.96 0.00 1.76 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.38 1.23 7.81 145 C 8.21 5.16 0.00 3.39 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 0.00 146 A 8.65 4.68 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 0.00 147 F 8.48 5.65 0.00 2.94 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 0.00 148 M 8.05 4.03 0.00 1.89 1.84 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 149 E 8.18 5.11 0.00 1.76 1.81 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 2.30 2.13 0.00 150 T 8.66 4.88 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 1.16 0.00 0.00 151 S 8.84 4.69 0.00 3.83 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 0.00 152 A 8.86 3.99 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 0.00 153 K 7.77 2.48 0.00 1.14 1.53 0.00 1.76 0.00 0.00 1.80 0.00 0.00 2.92 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.12 0.85 7.81 154 L 7.64 4.21 0.00 1.62 1.62 0.86 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 155 N 7.24 4.04 0.00 2.82 2.83 0.00 0.00 6.96 7.77 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 0.00 156 H 8.35 4.63 0.00 3.20 3.13 0.00 5.95 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 N 8.63 4.54 0.00 2.80 2.75 0.00 0.00 7.26 7.68 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 0.00 158 V 7.69 3.61 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 1.30 0.00 0.00 1.02 0.00 0.00 159 K 8.17 4.35 0.00 2.02 1.98 0.00 1.84 0.00 0.00 1.82 0.00 0.00 2.87 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.53 1.11 7.81 160 E 8.20 4.10 0.00 1.99 1.95 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 2.37 2.42 0.00 161 L 7.87 3.76 0.00 1.69 1.79 0.62 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 162 F 7.64 3.85 0.00 2.40 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 0.00 163 Q 8.54 4.11 0.00 2.25 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.82 0.00 0.00 0.00 0.00 0.00 2.45 2.67 0.00 164 E 8.30 4.02 0.00 2.04 1.86 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 2.26 2.18 0.00 165 L 7.92 4.29 0.00 1.74 1.77 0.97 0.38 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 0.00 166 L 8.06 4.00 0.00 1.87 1.76 1.06 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 167 N 8.08 4.37 0.00 2.82 3.00 0.00 0.00 7.27 7.06 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 0.00 168 L 7.51 4.33 0.00 1.91 1.76 0.97 0.84 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 0.00 169 E 7.55 4.12 0.00 1.99 1.97 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 2.26 2.46 0.00 170 K 8.60 4.54 0.00 1.88 1.88 0.00 1.65 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.33 1.44 7.81 171 R 8.56 4.21 0.00 2.02 2.07 0.00 3.20 0.00 0.00 3.33 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.65 0.00 172 R 7.59 4.60 0.00 1.85 1.88 0.00 3.07 0.00 0.00 3.42 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.60 0.00 173 T 8.27 4.41 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 1.19 0.00 0.00 174 V 7.83 4.88 1.69 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 0.38 0.00 0.00 0.30 0.00 0.00 175 S 8.60 4.59 0.00 3.86 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 0.00 176 L 8.41 4.30 0.00 1.61 1.69 1.20 1.09 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 * Residues marked with a * may have inaccurate shift predictions.