NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 H 4.8405 8.3033 120.3548 55.5883 31.1726 174.1918 2 L 4.1427 8.0550 125.6157 57.3802 41.3991 178.2918 3 L 4.2148 9.1200 119.4431 56.9348 42.2319 178.5740 4 Q 4.2352 8.1556 118.4617 58.2803 28.9922 177.7052 5 F 4.4994 8.3580 121.2773 61.5811 39.4541 176.8905 6 R 3.7193 8.3473 118.3374 59.4921 29.9423 178.6612 7 K 4.1683 7.7790 117.5807 59.4008 32.0104 179.4337 8 M 4.5046 8.0237 118.8524 58.6433 31.9883 178.7934 9 I 3.7704 7.8066 119.9943 64.0368 37.0964 178.4075 10 K 4.1793 7.9957 121.8240 59.0016 31.8917 178.8213 11 K 3.6627 7.7260 117.9173 59.6529 32.1776 178.2056 12 M 4.3750 8.2016 117.2839 57.0830 32.1501 177.4137 13 T 4.4861 8.0469 111.8794 61.0725 69.6647 175.0141 14 G 3.7707 8.7706 108.8692 45.6546 0.0000 172.8686 *16 K 4.5496 7.4522 117.5711 55.8100 33.2909 174.7859 17 E 4.3158 8.3319 121.2130 55.3115 29.9956 175.4011 18 P 4.3489 0.0000 0.0000 65.9653 31.2680 178.7523 19 V 3.5259 7.6488 115.7227 65.4226 31.3883 177.7295 20 V 4.0719 7.5946 116.5236 65.4886 32.0358 177.5583 21 S 4.4584 8.0390 114.2787 59.3826 62.9985 174.5841 22 Y 4.7228 8.2504 116.9798 57.5419 40.1590 177.4156 23 A 3.8927 8.0435 122.1924 54.3598 18.8663 178.4149 24 F 5.0297 7.9346 112.6101 57.1773 40.5179 173.6862 25 Y 4.4625 8.2353 123.4921 58.5459 40.0082 175.8991 26 G 3.5040 7.5627 115.8415 47.3889 0.0000 174.2714 27 C 4.7971 9.0170 117.1283 56.8319 41.8706 174.5110 28 Y 4.3361 8.2590 115.1975 58.3362 39.8545 176.5024 29 C 4.6614 8.2296 116.3142 59.6884 40.8159 175.4906 30 G 4.2742 7.7981 107.6984 45.5905 0.0000 172.7597 31 S 4.3075 8.6546 114.5320 58.8399 63.9341 177.1370 32 G 3.6900 8.5814 113.7161 46.4973 0.0000 173.4055 33 G 4.4648 7.9144 116.2788 45.7142 0.0000 171.3741 34 R 4.4976 6.9404 116.5712 55.3685 33.2225 176.9662 35 G 3.7562 8.5863 106.1580 46.4576 0.0000 172.4020 36 K 4.7461 8.4063 123.5902 53.4324 34.2153 174.6114 37 P 4.5665 0.0000 0.0000 62.9851 31.7941 176.6715 38 K 3.8704 9.9954 124.1974 59.2087 32.3993 176.3220 39 D 4.5359 7.3690 115.4488 51.6682 41.7907 174.6712 40 A 4.0046 8.9601 119.5803 56.3416 17.8347 179.9753 41 T 3.9968 8.0896 113.6375 67.0487 68.5811 176.2275 42 D 4.6270 9.1752 120.2333 57.2836 41.1174 178.2464 43 R 3.9964 8.1826 119.4654 59.2320 30.0040 177.7438 44 C 4.1532 8.0404 116.2600 60.2898 41.2425 175.4943 45 C 4.3305 8.1344 117.2460 59.7166 37.2860 175.9344 46 F 3.7753 8.2162 122.4769 61.1386 38.8882 177.4330 47 V 3.1838 8.0141 118.1318 66.1531 31.3444 177.4663 48 H 3.8339 8.1644 117.9799 59.0452 29.4209 176.7869 49 D 4.1139 7.8783 120.0180 57.4519 40.8617 177.6402 50 C 4.1172 7.4055 115.9454 59.6883 35.6141 175.0781 51 C 4.2808 7.9865 120.4726 59.9555 41.5374 175.3198 52 Y 4.0333 7.8226 118.1170 60.9020 37.1151 178.2083 53 E 4.1543 7.7620 119.0111 58.8192 29.6383 178.8685 54 K 4.1951 7.6055 117.8953 57.3697 32.3032 177.6003 55 V 3.6777 6.8829 118.5779 63.0122 31.8446 174.7150 56 T 4.2068 8.5443 120.9677 63.3675 69.0513 175.1552 *59 G 3.7413 7.8508 108.7874 45.2905 0.0000 170.7861 *61 C 4.7757 7.5864 112.7090 55.2775 41.8547 171.8854 *67 D 4.6849 8.4277 117.0095 53.3871 40.4282 173.7425 68 P 3.8483 0.0000 0.0000 65.3179 31.5818 178.1435 69 K 3.5785 8.0080 120.0585 58.3837 31.9678 178.0091 70 W 4.9331 7.4429 113.2324 56.3733 29.9726 175.4734 71 D 4.7856 8.2324 120.0893 53.2763 41.2679 175.9249 72 D 4.6599 8.5846 124.0365 53.7953 41.7834 175.1636 73 Y 4.9256 8.2318 120.9404 55.3126 41.2548 174.2979 74 T 4.9498 8.4134 114.6041 60.8347 69.6973 172.5193 75 Y 5.4417 8.2384 124.9269 56.3589 41.2716 173.1713 76 S 4.5617 9.4134 113.8804 56.4132 67.3134 173.9359 77 W 4.9341 8.4913 117.2933 54.9584 29.4555 176.2579 78 K 3.6143 8.3237 120.2716 57.6342 32.1437 175.4381 79 N 4.0470 9.4020 126.7971 55.3275 36.4309 174.4042 80 G 4.2519 8.2513 102.7531 46.6223 0.0000 171.6049 81 T 4.7543 7.8117 115.8684 61.3058 71.9214 173.6357 82 I 3.4257 7.6350 126.4130 60.9402 38.0641 175.6856 83 V 4.3272 9.2855 127.4106 60.0335 33.9500 173.8479 84 C 4.9520 8.8548 123.1824 55.9804 41.1234 173.3777 85 G 4.0397 8.8899 112.4815 46.7262 0.0000 173.1438 86 G 4.0542 8.7741 106.0493 45.8613 0.0000 173.6863 *88 D 4.8256 8.0985 116.6297 53.7425 42.8703 176.1494 89 D 4.5517 7.7969 118.9071 52.9412 41.7572 174.6668 90 P 4.3088 0.0000 0.0000 65.2460 31.3924 179.3444 91 C 4.1869 8.3075 117.6750 59.7463 39.2192 175.7540 92 K 3.9196 8.1799 119.5694 59.2899 31.6574 179.1785 93 K 3.9069 8.1305 120.1594 59.1376 31.9095 178.4326 94 E 3.8415 8.0404 119.7638 59.5308 29.6897 179.3376 95 V 3.6642 7.8614 111.9200 64.0212 31.4781 177.7696 96 C 3.1644 7.6990 118.6232 59.1260 44.4689 175.3883 97 E 3.6444 7.9972 120.3210 59.0797 29.0387 178.5803 98 C 4.1366 7.6408 116.7508 60.0159 40.7497 175.8660 99 D 3.5546 7.6486 119.9489 57.0384 40.5461 178.5483 100 K 3.6505 8.0023 120.1711 59.6182 32.0428 178.5611 101 A 3.8623 7.9999 120.6192 54.8893 18.2009 179.5200 102 A 3.4278 7.6979 118.8980 55.0672 18.4403 179.6260 103 A 4.0730 8.1774 119.4957 55.5983 18.4655 180.0054 104 I 3.7302 7.5997 117.8675 64.4411 36.9704 177.8450 105 C 4.1928 8.0023 119.6006 59.5470 43.1494 175.7200 106 F 4.3607 7.6054 118.7332 60.4198 38.5913 177.2751 107 R 4.1159 8.0518 118.3800 59.7745 29.7176 178.4181 108 D 4.4471 8.1580 117.1681 56.4975 40.9548 177.5192 109 N 4.9371 7.7128 115.2571 52.9978 38.9937 176.2395 110 L 4.0865 7.7550 125.9037 58.2380 41.8034 179.2466 111 K 4.0362 8.2449 116.9226 59.3265 32.5536 177.3622 112 T 4.4873 7.8115 107.6897 61.0951 69.1911 173.8269 113 Y 4.0970 8.1739 125.2072 57.9047 39.3247 174.7528 114 K 4.5168 8.5511 126.6688 54.2204 34.5527 177.4097 115 K 4.0631 8.7752 124.0929 59.3493 32.2082 179.1302 116 R 4.0337 7.7892 113.6275 58.1541 29.4809 176.5945 117 Y 4.6982 7.6043 116.3247 58.5922 38.6731 175.7721 118 M 4.2938 7.5880 117.5767 55.9117 31.9291 176.0488 119 A 3.8784 8.4318 121.1987 53.2481 16.9012 177.0571 120 Y 4.0802 7.4414 121.1115 57.9965 39.4341 173.7740 121 P 4.2815 0.0000 0.0000 62.6301 31.8410 177.0283 122 D 4.3808 8.7466 124.0527 56.8240 41.0534 178.2725 *124 I 4.0802 7.6019 110.8367 60.5683 39.2164 176.2076 125 L 4.3323 7.6196 118.6353 55.0811 41.8111 176.2364 126 C 4.6160 7.9870 117.4395 56.0164 40.8823 173.5158 127 S 4.3264 8.6146 117.6396 58.9376 62.4157 174.7320 128 S 4.1953 8.6150 120.8422 60.3320 62.9845 174.3306 129 K 4.3963 7.6924 121.2959 54.7079 32.2888 175.6969 130 S 5.3306 8.4008 122.7749 57.2718 63.7984 174.1008 131 E 4.1701 8.1914 122.3482 56.3626 30.1186 176.1056 132 K 4.6928 8.4712 124.2391 54.8995 34.1786 177.4222 133 C 4.3999 8.7025 119.5094 57.4158 41.1473 173.7255 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 H 8.30 4.84 0.00 3.36 3.14 0.00 5.84 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 L 8.05 4.14 0.00 1.77 1.82 0.87 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 3 L 9.12 4.21 0.00 1.82 1.80 0.99 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 4 Q 8.16 4.24 0.00 2.11 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.78 0.00 0.00 0.00 0.00 0.00 2.38 2.26 0.00 5 F 8.36 4.50 0.00 3.30 3.34 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.35 3.72 0.00 1.96 2.13 0.00 3.16 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.65 0.00 7 K 7.78 4.17 0.00 2.32 2.10 0.00 1.83 0.00 0.00 1.85 0.00 0.00 3.16 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.56 1.58 7.81 8 M 8.02 4.50 0.00 2.20 2.45 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.43 0.00 9 I 7.81 3.77 1.67 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.77 0.50 0.00 0.00 10 K 8.00 4.18 0.00 1.96 1.99 0.00 1.69 0.00 0.00 1.67 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.34 7.81 11 K 7.73 3.66 0.00 1.97 1.48 0.00 0.97 0.00 0.00 1.32 0.00 0.00 2.62 0.00 0.00 2.29 0.00 0.00 0.00 0.00 1.16 0.98 7.81 12 M 8.20 4.38 0.00 2.19 2.30 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.15 3.17 0.00 13 T 8.05 4.49 4.45 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 1.40 0.00 0.00 14 G 8.77 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *16 K 7.45 4.55 0.00 1.83 1.63 0.00 1.52 0.00 0.00 1.35 0.00 0.00 2.60 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.29 7.81 17 E 8.33 4.32 0.00 2.07 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.55 0.00 18 P 0.00 4.35 0.00 2.13 1.96 0.00 3.66 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.12 0.00 19 V 7.65 3.53 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 0.85 0.00 0.00 0.99 0.00 0.00 20 V 7.59 4.07 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 0.98 0.00 0.00 0.98 0.00 0.00 21 S 8.04 4.46 0.00 3.54 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 22 Y 8.25 4.72 0.00 2.79 2.55 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 23 A 8.04 3.89 0.82 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 0.00 0.00 24 F 7.93 5.03 0.00 3.16 3.03 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 25 Y 8.24 4.46 0.00 3.03 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 26 G 7.56 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 C 9.02 4.80 0.00 3.04 3.03 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 28 Y 8.26 4.34 0.00 3.24 3.13 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 0.00 0.00 0.00 0.00 29 C 8.23 4.66 0.00 3.44 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 30 G 7.80 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 0.00 0.00 0.00 0.00 31 S 8.65 4.31 0.00 3.90 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 32 G 8.58 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 33 G 7.91 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 0.00 0.00 0.00 0.00 34 R 6.94 4.50 0.00 1.82 1.77 0.00 3.27 0.00 0.00 3.16 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.52 0.00 35 G 8.59 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 36 K 8.41 4.75 0.00 1.69 1.64 0.00 1.77 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.23 1.33 7.81 37 P 0.00 4.57 0.00 1.90 1.91 0.00 3.51 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.44 0.00 38 K 10.00 3.87 0.00 0.79 0.74 0.00 1.41 0.00 0.00 1.24 0.00 0.00 2.55 0.00 0.00 2.41 0.00 0.00 0.00 0.00 1.03 0.21 7.81 39 D 7.37 4.54 0.00 2.98 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 40 A 8.96 4.00 1.46 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 0.00 0.00 0.00 41 T 8.09 4.00 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 1.08 0.00 0.00 42 D 9.18 4.63 0.00 3.02 2.88 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 43 R 8.18 4.00 0.00 2.00 2.14 0.00 3.11 0.00 0.00 3.15 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.73 0.00 44 C 8.04 4.15 0.00 3.23 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.13 4.33 0.00 3.43 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 F 8.22 3.78 0.00 2.51 3.03 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 47 V 8.01 3.18 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 0.88 0.00 0.00 1.05 0.00 0.00 48 H 8.16 3.83 0.00 3.07 3.27 0.00 5.64 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 D 7.88 4.11 0.00 3.05 2.55 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 50 C 7.41 4.12 0.00 2.86 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 C 7.99 4.28 0.00 2.97 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 52 Y 7.82 4.03 0.00 2.85 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 53 E 7.76 4.15 0.00 2.00 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 2.42 2.46 0.00 54 K 7.61 4.20 0.00 1.81 1.82 0.00 1.65 0.00 0.00 1.56 0.00 0.00 2.93 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.43 1.53 7.81 55 V 6.88 3.68 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 0.62 0.00 0.00 0.92 0.00 0.00 56 T 8.54 4.21 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 1.19 0.00 0.00 *59 G 7.85 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 *61 C 7.59 4.78 0.00 3.49 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 *67 D 8.43 4.68 0.00 2.75 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 68 P 0.00 3.85 0.00 0.49 1.33 0.00 3.59 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.53 0.00 69 K 8.01 3.58 0.00 1.33 0.74 0.00 1.33 0.00 0.00 1.03 0.00 0.00 2.66 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.45 1.06 7.81 70 W 7.44 4.93 0.00 3.50 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 71 D 8.23 4.79 0.00 2.86 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 72 D 8.58 4.66 0.00 2.67 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 Y 8.23 4.93 0.00 2.98 3.03 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 74 T 8.41 4.95 4.30 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 1.29 0.00 0.00 75 Y 8.24 5.44 0.00 3.07 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 76 S 9.41 4.56 0.00 3.82 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 77 W 8.49 4.93 0.00 3.35 3.34 0.00 0.00 0.00 0.00 0.00 0.00 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 8.32 3.61 0.00 1.74 1.81 0.00 1.94 0.00 0.00 1.64 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.46 1.49 7.81 79 N 9.40 4.05 0.00 3.00 2.82 0.00 0.00 7.08 7.91 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 80 G 8.25 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 0.00 0.00 0.00 0.00 81 T 7.81 4.75 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 1.17 0.00 0.00 82 I 7.64 3.43 1.39 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 -0.36 0.55 0.00 0.00 83 V 9.29 4.33 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 0.88 0.00 0.00 0.91 0.00 0.00 84 C 8.85 4.95 0.00 2.77 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 85 G 8.89 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 86 G 8.77 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 *88 D 8.10 4.83 0.00 2.69 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 D 7.80 4.55 0.00 2.73 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.31 0.00 2.18 2.06 0.00 3.64 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.12 0.00 91 C 8.31 4.19 0.00 3.01 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 92 K 8.18 3.92 0.00 1.88 1.98 0.00 1.79 0.00 0.00 1.77 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.67 1.56 7.81 93 K 8.13 3.91 0.00 1.97 1.88 0.00 1.61 0.00 0.00 1.54 0.00 0.00 2.85 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.37 1.36 7.81 94 E 8.04 3.84 0.00 2.31 1.90 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 2.25 2.31 0.00 95 V 7.86 3.66 1.91 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 0.89 0.00 0.00 1.10 0.00 0.00 96 C 7.70 3.16 0.00 2.14 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 97 E 8.00 3.64 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 2.39 2.38 0.00 98 C 7.64 4.14 0.00 3.16 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 99 D 7.65 3.55 0.00 2.65 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 K 8.00 3.65 0.00 1.63 1.76 0.00 1.46 0.00 0.00 1.50 0.00 0.00 2.80 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.27 1.22 7.81 101 A 8.00 3.86 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 0.00 102 A 7.70 3.43 1.10 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 0.00 103 A 8.18 4.07 1.46 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 0.00 0.00 0.00 104 I 7.60 3.73 1.92 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.99 0.88 0.00 0.00 105 C 8.00 4.19 0.00 2.89 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 0.00 106 F 7.61 4.36 0.00 3.04 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 0.00 107 R 8.05 4.12 0.00 2.06 2.16 0.00 3.15 0.00 0.00 3.24 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.91 0.00 108 D 8.16 4.45 0.00 2.70 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 0.00 109 N 7.71 4.94 0.00 2.78 2.89 0.00 0.00 6.53 6.63 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 0.00 110 L 7.76 4.09 0.00 1.98 1.74 0.86 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 111 K 8.24 4.04 0.00 1.95 1.98 0.00 1.63 0.00 0.00 1.79 0.00 0.00 3.09 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.50 7.81 112 T 7.81 4.49 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 113 Y 8.17 4.10 0.00 3.10 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 0.00 114 K 8.55 4.52 0.00 1.71 1.34 0.00 1.39 0.00 0.00 1.60 0.00 0.00 3.24 0.00 0.00 3.34 0.00 0.00 0.00 0.00 1.22 1.36 7.81 115 K 8.78 4.06 0.00 1.86 1.89 0.00 1.73 0.00 0.00 1.94 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.76 1.56 7.81 116 R 7.79 4.03 0.00 1.78 1.92 0.00 2.82 0.00 0.00 2.92 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.88 0.00 117 Y 7.60 4.70 0.00 2.51 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 M 7.59 4.29 0.00 2.49 2.36 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.75 0.00 119 A 8.43 3.88 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 0.00 120 Y 7.44 4.08 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 0.00 121 P 0.00 4.28 0.00 2.05 2.03 0.00 2.80 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.70 0.00 122 D 8.75 4.38 0.00 2.74 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *124 I 7.60 4.08 1.83 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.75 0.89 0.00 0.00 125 L 7.62 4.33 0.00 1.58 1.73 0.65 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 126 C 7.99 4.62 0.00 3.10 3.13 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 0.00 0.00 0.00 0.00 127 S 8.61 4.33 0.00 3.84 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 0.00 128 S 8.62 4.20 0.00 3.91 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 0.00 129 K 7.69 4.40 0.00 1.73 1.74 0.00 1.70 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.45 7.81 130 S 8.40 5.33 0.00 3.91 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 E 8.19 4.17 0.00 1.84 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 2.23 2.19 0.00 132 K 8.47 4.69 0.00 1.73 1.76 0.00 1.86 0.00 0.00 1.76 0.00 0.00 2.93 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.43 1.43 7.81 133 C 8.70 4.40 0.00 2.89 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 * Residues marked with a * may have inaccurate shift predictions.