NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4202 8.1633 120.3490 55.0764 34.5109 176.6776 2 N 4.2278 8.1467 120.5910 55.1511 39.9120 173.9561 3 R 4.6643 8.0206 117.3049 53.0970 31.7224 175.6049 4 G 4.0170 8.1871 107.1739 48.5471 0.0000 172.3276 5 A 4.0803 8.0737 122.5623 54.0522 18.5442 178.8356 6 L 3.7454 7.8775 116.7742 59.1369 42.3446 178.9242 7 I 3.6964 8.4510 119.7852 63.3231 36.6459 177.8693 8 K 4.4990 7.9311 123.6184 59.4773 32.6195 178.5704 9 L 4.0988 8.7359 119.8571 58.3608 41.3874 179.0842 10 V 3.4159 8.3129 116.3112 66.8039 31.6406 177.8915 11 E 4.2200 8.2695 117.2441 58.4225 29.6885 177.2424 12 S 4.4827 7.7221 115.0911 57.3615 61.8896 173.1845 13 R 4.3703 7.8858 126.8831 56.5419 30.4389 175.2775 14 Y 4.4711 7.5247 110.6828 57.1685 38.2403 176.3905 15 V 4.1184 7.1815 114.2113 61.8228 32.7174 175.2221 16 R 4.3467 8.0240 115.6957 56.1125 33.5579 174.5233 17 T 4.4481 8.0882 117.5564 61.1567 68.1302 171.5482 18 D 4.5085 8.1003 133.2849 53.8042 42.4901 177.1114 19 L 4.1477 7.9559 119.2903 53.4295 42.2501 174.9205 20 P 4.2859 0.0000 0.0000 62.9929 31.7905 175.7740 21 E 4.3669 8.6196 120.8309 54.6740 29.4254 174.8317 22 F 5.0030 7.7246 120.7065 54.9864 40.8345 175.3276 23 R 4.1088 8.8004 114.0775 57.1567 31.7253 174.9731 24 P 5.0452 0.0000 0.0000 64.7416 29.4255 174.9674 25 G 3.8415 7.8486 107.5931 45.0399 0.0000 174.3060 26 D 4.6206 8.4507 114.1107 54.1774 44.2326 174.6158 27 T 4.8199 7.5305 121.8265 62.3677 69.0859 173.3695 28 V 5.1890 6.6896 130.1873 63.5125 35.2263 171.0540 29 R 4.2435 8.7084 125.3669 56.5478 32.4623 172.9342 30 V 3.2724 7.3409 114.5763 58.1165 35.1973 175.1103 31 S 4.6462 7.7840 115.9645 58.0215 63.7410 172.4019 32 Y 4.5368 8.2934 113.3168 55.9996 40.0944 171.9571 33 K 3.5573 7.7259 129.6080 54.7551 31.7983 175.3411 34 V 4.3346 8.2299 123.4056 60.8075 33.6769 174.8411 35 K 4.0190 8.7737 125.2454 59.1169 37.3771 174.4731 36 E 3.6594 10.2578 121.5453 57.3151 28.2249 176.1868 37 G 4.0695 8.4287 105.6103 44.8173 0.0000 173.4455 38 N 5.0086 8.1783 117.5527 51.0691 39.2643 175.3828 39 R 4.1135 8.6548 118.7829 56.9311 30.0158 176.1202 40 T 4.3732 8.1036 108.5261 59.7221 71.0472 171.9982 41 R 3.9438 8.2970 119.0057 55.3424 30.5476 173.8009 42 I 4.3410 8.2120 121.6155 61.7201 37.2277 175.4279 43 Q 3.6364 7.8283 120.6087 56.4721 29.2859 176.5481 44 D 4.9961 8.4311 125.3047 53.6095 43.1718 176.5793 45 F 4.3614 8.4286 120.1788 56.5545 40.7672 171.1466 46 E 4.0195 8.3952 123.3245 56.6089 30.0252 175.1849 47 G 4.2277 8.3527 112.9994 46.1419 0.0000 170.9922 48 I 4.7661 8.0841 120.4534 59.3840 40.4802 176.3460 49 V 4.4946 8.2707 125.0117 60.9162 31.8541 176.5148 50 I 3.7964 8.6898 128.8706 64.2769 38.2144 176.4204 51 R 4.7348 7.4857 118.6487 55.3809 34.0675 174.0314 52 I 4.9539 8.4736 125.2048 59.7499 40.0471 174.9863 53 R 4.4946 8.6471 129.2917 54.5028 31.3048 175.8718 54 R 4.4176 8.5475 125.8569 56.5167 30.9117 176.6000 55 N 4.4605 8.7195 116.8053 53.1031 38.9142 174.5746 56 G 3.9114 8.0982 107.8427 44.0498 0.0000 175.0596 57 F 4.9463 7.5559 118.1701 55.2611 42.7279 174.8828 58 N 3.4096 6.5600 115.4555 53.1937 36.4191 174.0949 59 T 3.8083 8.0423 114.3416 62.7451 67.7324 173.7010 60 T 5.5027 8.2013 119.0178 60.2465 71.9324 173.0707 61 F 5.5295 8.5160 114.3898 56.2049 41.1910 173.1130 62 T 5.2949 9.0099 110.0974 58.9680 72.2368 173.1149 63 V 5.5652 7.5690 114.8022 58.6920 36.1327 174.4255 64 R 5.2070 8.4374 123.4031 54.6366 32.6764 173.7548 65 K 4.6471 9.3934 126.9898 54.7193 36.6307 175.5454 66 V 4.1635 8.2132 123.6634 61.4300 30.4942 175.4960 67 S 4.1644 8.1706 122.7964 57.4549 62.1047 175.5643 68 Y 3.9565 8.5502 128.5712 58.8445 35.1575 170.8271 69 G 3.7560 9.5476 114.5719 48.6469 0.0000 174.6499 70 V 3.6567 7.7087 121.8504 62.1047 31.9673 175.0340 71 G 4.1427 8.5092 114.9443 46.0876 0.0000 172.8392 72 V 4.8624 9.8518 123.4438 60.7949 35.5414 173.8914 73 E 5.8452 8.6227 122.2290 53.7278 32.6144 174.8448 74 R 4.2170 7.8903 119.7629 54.2189 33.8029 174.9927 75 I 4.3816 7.5786 121.5322 59.7022 39.5299 174.8447 76 F 5.2461 8.2531 127.3603 55.0929 40.0633 175.7787 77 P 4.2926 0.0000 0.0000 63.4925 31.4116 177.3242 78 L 4.2914 8.7300 117.9218 55.6385 40.4863 173.1809 79 H 4.8646 7.7951 112.4495 55.5182 34.4756 171.6749 80 S 4.1470 9.2037 120.3387 57.7087 59.6359 169.6478 81 P 4.2410 0.0000 0.0000 62.2308 29.8515 175.3074 82 L 4.4743 7.9251 120.2931 56.4296 44.3682 175.4794 83 I 3.7278 7.1780 115.8624 63.1921 39.4673 175.4755 84 Q 4.3507 7.1801 118.6984 56.5403 30.2041 173.9942 85 K 4.3580 8.3322 112.2894 55.4492 33.5874 175.5904 86 I 3.7995 7.5581 117.7325 61.7119 38.8308 173.8573 87 D 5.1028 8.4989 127.4347 52.9033 41.4506 174.9225 88 I 3.9000 8.3073 122.2908 62.3741 36.9768 177.6616 89 V 4.3589 8.9786 125.1714 61.8606 32.5342 174.4586 90 Q 4.4961 8.6072 126.9686 54.6518 30.1182 173.5708 91 R 4.4030 8.7759 126.0342 55.1987 34.9348 178.6313 92 G 4.2201 9.4764 113.6664 46.1804 0.0000 174.0433 93 R 4.0797 8.7904 123.9997 56.5504 30.3710 175.6692 94 A 3.7145 7.7425 119.0237 52.9020 15.0305 177.0481 95 R 4.2513 8.1796 116.0127 57.5014 30.4429 176.8461 96 R 4.7413 7.4795 113.6000 53.9335 34.2441 176.9152 97 A 4.1846 9.0272 123.7053 52.9601 17.1446 180.5375 98 K 3.9831 9.3864 116.5932 56.2099 33.4494 177.4762 99 L 5.0741 8.2823 123.4189 54.6371 39.9958 176.7419 100 Y 4.2588 8.3339 118.1366 59.6169 38.7292 177.5388 101 F 4.5509 8.2098 114.5278 58.1559 37.5104 175.8067 102 I 3.6466 7.1927 115.1578 61.9973 38.3445 177.0362 103 R 3.7774 7.6854 117.3602 59.0955 30.1432 177.4484 104 N 4.2349 8.2858 119.3092 56.2281 39.3601 175.2670 105 L 4.5979 7.2574 119.3692 52.5356 42.2036 175.5164 106 S 4.9024 9.0182 117.1650 55.3172 66.2018 175.7691 107 D 4.8158 7.6214 120.2218 53.8545 40.4394 179.7644 108 R 3.9270 8.0444 112.7737 58.1993 29.7101 178.2335 109 E 3.9985 9.1774 120.2837 59.3880 29.3910 178.9734 110 I 3.6764 7.2708 119.8861 64.3203 37.0232 177.7139 111 R 4.2920 7.5408 112.9104 56.8347 29.6507 177.4739 112 R 4.3949 8.0496 117.1676 57.7013 30.4998 178.0737 113 K 4.3231 7.9689 118.0616 57.4592 33.8787 177.4484 114 L 4.9165 7.9275 120.2743 53.1380 42.0195 176.6673 115 R 4.0534 8.4314 122.7947 56.3116 29.2164 179.2591 116 A 4.3353 8.7165 120.4449 52.2001 22.4985 177.8662 117 D 4.6040 8.0210 123.2091 52.7531 39.8070 176.0934 118 R 4.0166 8.6918 123.4105 59.5814 30.6838 179.8753 119 K 4.4423 7.5463 117.9844 59.0794 33.0556 177.9577 120 R 4.6816 7.8946 117.2898 56.9768 30.1191 178.4728 121 I 3.8293 8.3429 119.6867 64.1613 37.9872 177.5875 122 D 4.3812 8.0280 119.2860 57.4404 40.7637 178.4777 123 Q 4.0811 7.6633 116.3686 58.9508 28.2807 178.2059 124 D 4.5155 7.7011 119.2918 56.2962 41.3565 178.8028 125 R 3.9238 7.8653 116.9129 58.6545 30.3336 177.0366 126 A 4.3559 8.5735 118.7679 52.3950 18.4711 176.7743 127 A 4.6195 7.8326 119.9589 52.5560 19.2867 178.4788 128 E 4.4216 8.1304 115.4030 58.2073 29.8433 178.2300 129 R 4.2071 7.3524 120.4696 57.1053 27.6834 176.1552 130 A 4.7068 7.4957 126.6659 50.4292 19.5358 176.7498 131 A 4.1887 7.8000 124.3417 52.2681 19.7711 178.0564 132 K 4.5656 8.3950 119.5955 56.3684 32.5756 177.3864 133 E 4.3630 8.0979 117.9981 56.4842 28.8136 176.2088 134 E 4.2689 8.4788 117.9986 55.3390 30.9319 176.3454 135 A 3.8145 8.6533 122.8861 52.6838 16.3320 177.8562 136 Q 4.5511 7.6791 113.9627 55.8529 30.9370 176.0091 137 K 4.4444 7.5752 114.5342 56.0708 33.7422 175.4865 *138 A 4.1104 7.7236 125.2813 52.4701 18.7921 176.8671 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 1 M 8.16 4.42 0.00 2.11 1.99 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.63 0.00 2 N 8.15 4.23 0.00 2.83 2.89 0.00 0.00 6.64 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 R 8.02 4.66 0.00 1.80 1.86 0.00 3.32 0.00 0.00 3.17 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.68 0.00 4 G 8.19 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 5 A 8.07 4.08 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 L 7.88 3.75 0.00 1.72 1.85 0.92 0.96 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 7 I 8.45 3.70 2.00 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 1.65 1.16 1.03 0.00 0.00 8 K 7.93 4.50 0.00 1.92 2.03 0.00 1.69 0.00 0.00 1.59 0.00 0.00 3.07 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.52 1.43 7.81 9 L 8.74 4.10 0.00 1.88 1.70 0.92 0.80 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 10 V 8.31 3.42 2.25 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 0.80 0.00 0.00 0.96 0.00 0.00 11 E 8.27 4.22 0.00 2.38 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 0.00 2.37 2.45 0.00 12 S 7.72 4.48 0.00 3.46 3.86 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 13 R 7.89 4.37 0.00 1.48 1.45 0.00 3.25 0.00 0.00 3.05 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.37 0.00 14 Y 7.52 4.47 0.00 2.75 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 15 V 7.18 4.12 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.90 0.00 0.00 16 R 8.02 4.35 0.00 1.77 1.99 0.00 3.32 0.00 0.00 3.15 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.52 0.00 17 T 8.09 4.45 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 1.20 0.00 0.00 18 D 8.10 4.51 0.00 2.75 2.69 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 19 L 7.96 4.15 0.00 1.67 1.64 0.87 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 20 P 0.00 4.29 0.00 2.10 2.06 0.00 3.64 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.10 0.00 21 E 8.62 4.37 0.00 1.88 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 2.11 2.13 0.00 22 F 7.72 5.00 0.00 3.20 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 23 R 8.80 4.11 0.00 1.93 1.94 0.00 2.94 0.00 0.00 3.32 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.63 0.00 24 P 0.00 5.05 0.00 2.18 2.49 0.00 3.67 0.00 0.00 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.07 0.00 25 G 7.85 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 0.00 0.00 0.00 26 D 8.45 4.62 0.00 2.70 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 27 T 7.53 4.82 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 1.06 0.00 0.00 28 V 6.69 5.19 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 0.92 0.00 0.00 1.15 0.00 0.00 29 R 8.71 4.24 0.00 1.90 1.69 0.00 3.37 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.59 0.00 30 V 7.34 3.27 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 0.77 0.00 0.00 0.88 0.00 0.00 31 S 7.78 4.65 0.00 4.20 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 32 Y 8.29 4.54 0.00 3.02 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 33 K 7.73 3.56 0.00 2.12 1.87 0.00 1.96 0.00 0.00 1.56 0.00 0.00 2.66 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.30 1.34 7.81 34 V 8.23 4.33 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 0.87 0.00 0.00 0.97 0.00 0.00 35 K 8.77 4.02 0.00 1.99 1.93 0.00 1.50 0.00 0.00 1.55 0.00 0.00 2.87 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.16 1.14 7.81 36 E 10.26 3.66 0.00 2.06 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 2.25 2.28 0.00 37 G 8.43 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 38 N 8.18 5.01 0.00 2.82 2.92 0.00 0.00 6.82 7.27 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 39 R 8.65 4.11 0.00 1.85 2.03 0.00 3.20 0.00 0.00 3.30 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.63 0.00 40 T 8.10 4.37 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 41 R 8.30 3.94 0.00 1.88 2.18 0.00 3.40 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.35 0.00 42 I 8.21 4.34 1.90 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 1.32 0.77 0.93 0.00 0.00 43 Q 7.83 3.64 0.00 2.12 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.23 6.79 0.00 0.00 0.00 0.00 0.00 2.51 2.46 0.00 44 D 8.43 5.00 0.00 2.59 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 45 F 8.43 4.36 0.00 3.30 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 E 8.40 4.02 0.00 1.92 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.33 0.00 47 G 8.35 4.23 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 0.00 0.00 0.00 48 I 8.08 4.77 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 1.29 0.85 0.99 0.00 0.00 49 V 8.27 4.49 2.38 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 0.91 0.00 0.00 1.30 0.00 0.00 50 I 8.69 3.80 1.72 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 1.05 0.69 0.63 0.00 0.00 51 R 7.49 4.73 0.00 1.59 1.33 0.00 2.84 0.00 0.00 3.13 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.54 0.00 52 I 8.47 4.95 1.82 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.85 0.85 0.00 0.00 53 R 8.65 4.49 0.00 1.91 1.84 0.00 3.28 0.00 0.00 3.20 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.75 0.00 54 R 8.55 4.42 0.00 1.84 1.84 0.00 3.27 0.00 0.00 3.12 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.59 0.00 55 N 8.72 4.46 0.00 2.61 2.71 0.00 0.00 7.07 7.98 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 56 G 8.10 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 0.00 0.00 0.00 57 F 7.56 4.95 0.00 2.93 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 58 N 6.56 3.41 0.00 2.63 2.12 0.00 0.00 5.93 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 59 T 8.04 3.81 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 1.25 0.00 0.00 60 T 8.20 5.50 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 1.27 0.00 0.00 61 F 8.52 5.53 0.00 3.43 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 62 T 9.01 5.29 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 1.08 0.00 0.00 63 V 7.57 5.57 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.34 0.00 0.00 64 R 8.44 5.21 0.00 1.81 1.72 0.00 3.37 0.00 0.00 3.25 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.66 0.00 65 K 9.39 4.65 0.00 1.90 1.33 0.00 1.56 0.00 0.00 1.50 0.00 0.00 2.87 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.17 1.27 7.81 66 V 8.21 4.16 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 0.88 0.00 0.00 0.92 0.00 0.00 67 S 8.17 4.16 0.00 3.65 3.62 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 68 Y 8.55 3.96 0.00 3.15 2.39 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 69 G 9.55 3.76 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 0.00 70 V 7.71 3.66 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 0.96 0.00 0.00 0.94 0.00 0.00 71 G 8.51 4.14 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 0.00 72 V 9.85 4.86 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 1.15 0.00 0.00 0.93 0.00 0.00 73 E 8.62 5.85 0.00 1.84 1.82 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 2.13 2.09 0.00 74 R 7.89 4.22 0.00 0.67 0.66 0.00 2.74 0.00 0.00 3.06 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.50 0.00 75 I 7.58 4.38 1.71 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.39 0.83 0.00 0.00 76 F 8.25 5.25 0.00 2.15 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 77 P 0.00 4.29 0.00 2.22 2.07 0.00 3.88 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.13 0.00 78 L 8.73 4.29 0.00 2.11 1.93 0.88 0.88 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 79 H 7.80 4.86 0.00 3.04 3.38 0.00 5.93 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 S 9.20 4.15 0.00 4.02 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 P 0.00 4.24 0.00 0.54 1.56 0.00 3.53 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.97 0.00 82 L 7.93 4.47 0.00 1.43 1.60 0.76 0.79 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 83 I 7.18 3.73 1.86 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 1.46 0.49 0.91 0.00 0.00 84 Q 7.18 4.35 0.00 2.09 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 7.70 0.00 0.00 0.00 0.00 0.00 2.20 2.30 0.00 85 K 8.33 4.36 0.00 1.62 1.69 0.00 1.75 0.00 0.00 1.54 0.00 0.00 2.75 0.00 0.00 2.56 0.00 0.00 0.00 0.00 1.00 1.21 7.81 86 I 7.56 3.80 1.86 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 1.17 0.97 0.00 0.00 87 D 8.50 5.10 0.00 2.70 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 88 I 8.31 3.90 1.99 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 1.12 0.59 0.92 0.00 0.00 89 V 8.98 4.36 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 0.82 0.00 0.00 0.94 0.00 0.00 90 Q 8.61 4.50 0.00 2.08 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.24 0.00 0.00 0.00 0.00 0.00 2.57 2.41 0.00 91 R 8.78 4.40 0.00 1.85 1.70 0.00 3.27 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 1.65 1.73 0.00 92 G 9.48 4.22 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 0.00 93 R 8.79 4.08 0.00 1.93 2.11 0.00 3.43 0.00 0.00 3.24 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 94 A 7.74 3.71 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 R 8.18 4.25 0.00 1.75 1.95 0.00 3.34 0.00 0.00 3.27 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.54 0.00 96 R 7.48 4.74 0.00 1.79 1.78 0.00 2.65 0.00 0.00 3.14 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.51 0.00 97 A 9.03 4.18 1.18 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 0.00 0.00 0.00 98 K 9.39 3.98 0.00 1.93 1.98 0.00 1.60 0.00 0.00 1.83 0.00 0.00 3.20 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.69 1.44 7.81 99 L 8.28 5.07 0.00 2.38 1.97 0.99 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 100 Y 8.33 4.26 0.00 3.04 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 0.00 101 F 8.21 4.55 0.00 3.27 3.18 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 0.00 102 I 7.19 3.65 1.63 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 1.37 0.72 0.16 0.00 0.00 103 R 7.69 3.78 0.00 1.84 1.88 0.00 3.27 0.00 0.00 3.27 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.93 0.00 104 N 8.29 4.23 0.00 2.73 2.92 0.00 0.00 6.64 7.85 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 0.00 105 L 7.26 4.60 0.00 1.42 1.58 0.96 nan 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 0.00 106 S 9.02 4.90 0.00 3.91 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 0.00 107 D 7.62 4.82 0.00 2.96 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 0.00 108 R 8.04 3.93 0.00 2.06 2.22 0.00 2.98 0.00 0.00 3.34 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.72 0.00 109 E 9.18 4.00 0.00 2.19 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 2.35 2.55 0.00 110 I 7.27 3.68 2.02 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.42 0.88 0.00 0.00 111 R 7.54 4.29 0.00 2.00 2.04 0.00 3.05 0.00 0.00 3.28 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.64 0.00 112 R 8.05 4.39 0.00 1.96 2.11 0.00 3.15 0.00 0.00 3.26 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 2.00 0.00 113 K 7.97 4.32 0.00 2.02 2.17 0.00 1.73 0.00 0.00 2.12 0.00 0.00 3.22 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.58 1.86 7.81 114 L 7.93 4.92 0.00 1.67 1.66 0.96 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 115 R 8.43 4.05 0.00 1.82 1.62 0.00 3.42 0.00 0.00 3.25 7.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.59 0.00 116 A 8.72 4.34 1.21 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 0.00 0.00 117 D 8.02 4.60 0.00 2.70 2.64 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 0.00 118 R 8.69 4.02 0.00 1.92 1.98 0.00 3.22 0.00 0.00 3.27 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.65 0.00 119 K 7.55 4.44 0.00 1.77 2.04 0.00 1.71 0.00 0.00 1.82 0.00 0.00 2.92 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.51 1.53 7.81 120 R 7.89 4.68 0.00 1.86 1.98 0.00 3.20 0.00 0.00 3.01 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.80 0.00 121 I 8.34 3.83 2.14 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 1.73 1.63 0.95 0.00 0.00 122 D 8.03 4.38 0.00 2.73 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 0.00 123 Q 7.66 4.08 0.00 2.32 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.43 6.66 0.00 0.00 0.00 0.00 0.00 2.47 2.44 0.00 124 D 7.70 4.52 0.00 3.01 2.75 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 0.00 125 R 7.87 3.92 0.00 1.93 2.00 0.00 3.37 0.00 0.00 3.24 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.58 0.00 126 A 8.57 4.36 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 A 7.83 4.62 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 0.00 128 E 8.13 4.42 0.00 2.07 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 2.27 2.38 0.00 129 R 7.35 4.21 0.00 1.80 1.92 0.00 3.25 0.00 0.00 3.23 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.62 0.00 130 A 7.50 4.71 1.21 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 0.00 0.00 131 A 7.80 4.19 1.25 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 0.00 0.00 0.00 132 K 8.40 4.57 0.00 1.81 1.79 0.00 1.67 0.00 0.00 1.74 0.00 0.00 2.84 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.39 7.81 133 E 8.10 4.36 0.00 1.92 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 2.29 0.00 134 E 8.48 4.27 0.00 2.04 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.29 0.00 135 A 8.65 3.81 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 0.00 136 Q 7.68 4.55 0.00 1.97 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 7.22 0.00 0.00 0.00 0.00 0.00 2.25 2.33 0.00 137 K 7.58 4.44 0.00 1.73 1.69 0.00 1.83 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.35 1.43 7.81 *138 A 7.72 4.11 1.23 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 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.