NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5389 8.1633 120.2909 55.4139 32.7023 173.6703 2 I 4.8418 8.6179 121.3503 58.3963 41.1329 174.3499 3 L 5.0619 9.6446 130.1077 53.0776 44.6045 175.0910 4 L 4.6123 8.4365 127.3077 54.8602 42.2780 176.7381 5 D 4.7010 8.5720 122.7569 53.5686 43.1170 176.9843 6 T 3.9201 8.9367 119.7913 67.2466 68.2854 176.2469 7 N 4.4980 8.2273 116.6939 55.4415 37.3942 176.7750 8 V 3.9673 7.9858 121.2623 65.9006 31.7107 177.5771 9 I 3.7390 7.8798 116.6934 63.7605 38.2120 176.7217 10 S 4.5684 8.0734 112.9317 58.4873 63.2959 175.6297 11 E 4.0941 8.2501 124.6203 59.3824 29.2942 176.8608 12 P 4.2980 0.0000 0.0000 65.3839 31.5528 177.6114 13 L 4.1650 7.3839 115.7609 56.6917 41.7467 177.6922 14 R 4.2704 7.6530 117.5368 54.9589 30.8120 174.9081 15 P 4.3893 0.0000 0.0000 65.7291 31.8314 177.6764 16 Q 4.7137 7.6588 113.4860 53.2206 28.5979 174.0871 17 P 4.3563 0.0000 0.0000 63.1825 32.3872 176.8523 18 N 4.4514 9.2839 119.7722 53.5508 39.5796 175.9192 19 E 4.0426 8.8103 128.4889 59.0274 29.6029 179.2790 20 R 3.8937 8.5401 119.8686 59.3295 30.0965 178.6368 21 V 3.4297 7.6698 117.6385 65.6141 31.4057 178.0722 22 V 3.5214 7.6575 117.5516 65.8755 31.2011 177.7013 23 A 3.9754 7.8018 119.1580 54.9952 18.4583 179.0888 24 W 4.2377 8.2743 126.6295 60.7698 30.6117 178.1781 25 L 3.7170 8.3013 118.9527 57.6607 40.8263 178.5283 26 D 4.6091 8.0214 116.4424 55.0718 40.8150 176.7941 27 S 4.5434 7.6605 113.9200 57.7175 63.3557 173.8352 28 L 4.2947 6.9174 120.3256 53.4324 43.3398 176.7118 29 I 4.0552 7.7365 121.8950 59.6547 36.9061 176.1530 30 L 3.5452 8.4283 128.9707 58.3410 41.8232 178.6076 31 E 4.1577 7.9990 113.7386 57.3776 29.3495 176.3388 32 D 5.1131 8.9221 118.2782 53.6354 43.3741 174.8635 33 V 5.0810 7.7837 118.9868 61.5003 33.5843 174.6099 34 Y 4.9618 9.6786 125.1742 56.5119 41.6507 174.2817 35 L 4.8534 8.5285 118.1480 53.4719 46.6189 176.0813 36 S 4.8814 8.6503 116.3101 57.1440 63.8796 174.6592 37 A 4.0299 9.1576 129.6082 55.6813 18.1865 180.1916 38 I 3.5505 7.7760 118.0161 65.0192 37.1342 178.8113 39 T 3.9705 7.6976 115.9601 66.4701 68.3597 177.0153 40 V 3.5600 8.2143 120.5298 65.8434 31.6645 177.9540 41 A 3.9944 8.6609 120.9924 55.0426 18.1664 179.2774 42 E 3.9157 8.0293 117.6126 59.4639 29.7277 178.9574 43 M 4.0354 8.0604 118.7330 58.6618 32.1272 178.8661 44 R 3.9247 8.2970 118.4901 59.2741 30.0768 178.9380 45 L 4.0944 7.9747 119.9039 57.8491 41.8794 179.0506 46 G 3.6357 7.9103 104.9659 47.7293 0.0000 175.6312 47 V 3.7240 7.9216 120.2561 65.8654 31.4707 178.0970 48 A 4.1157 7.9023 118.8481 54.7951 18.2260 178.6147 49 L 4.2626 7.8899 115.3233 54.4604 42.2487 177.0967 50 L 4.3303 7.3313 119.9691 53.6759 42.4605 176.9717 51 L 4.1154 8.2994 122.1872 54.7060 42.2053 177.0385 52 N 4.3918 8.8292 120.2675 53.0477 39.1915 174.8935 53 G 3.9580 8.0274 109.6876 44.3666 0.0000 173.6330 54 K 3.9454 8.1005 117.7809 59.5960 31.8305 178.7565 55 K 3.7899 8.1744 119.1267 59.7620 31.9547 178.0596 56 K 3.8584 8.0764 118.7985 59.9691 32.1014 178.5866 57 N 4.3753 8.0624 116.1690 56.1818 38.3980 177.6823 58 V 3.6307 8.1310 120.0471 65.6171 31.6221 177.7910 59 L 3.9272 8.0282 120.1933 58.4163 41.9766 178.3565 60 H 4.0284 8.1939 118.0701 59.3019 29.7080 176.2641 61 E 3.9557 8.2035 120.9808 59.7559 29.2723 179.0163 62 R 3.8878 8.2897 117.5973 59.6432 30.2809 178.5006 63 M 3.7462 8.4633 118.0785 58.9039 31.8871 177.7764 64 E 4.2595 8.1522 116.4895 57.9476 30.3658 177.7832 65 Q 4.3273 8.3377 117.1145 57.0630 29.4314 176.7773 66 S 4.6067 8.4766 114.1777 60.9922 64.8512 176.0610 67 I 3.8397 7.7164 122.4042 63.9369 36.9408 178.0119 68 L 4.2014 8.5478 120.1207 57.8513 41.6752 178.1304 69 P 4.3856 0.0000 0.0000 64.9747 31.0560 178.3045 70 L 3.9144 7.8819 117.0764 56.3548 41.6294 178.1234 71 F 4.6742 7.8507 115.8408 55.4671 39.3096 174.8479 72 A 4.0837 7.0296 123.1215 54.4064 18.2924 177.9799 73 G 4.1319 9.2598 111.6863 45.2690 0.0000 173.9003 74 R 4.6341 8.7887 119.2102 56.0619 31.8108 175.6460 75 I 4.4225 7.9617 121.7096 59.4678 37.2395 175.0874 76 L 4.3099 8.9247 127.9215 54.3474 42.6017 174.9242 77 P 4.8885 0.0000 0.0000 61.8420 33.3751 175.7183 78 F 4.4895 8.7982 124.1844 56.9854 38.8407 174.0835 79 D 4.9491 7.6169 129.0675 50.9969 42.1515 176.0495 80 E 3.7805 8.8276 118.4743 59.4810 29.5896 176.9776 81 P 4.3307 0.0000 0.0000 65.8538 31.4147 178.7953 82 V 3.5396 7.5269 116.1478 65.8397 31.3909 177.8685 83 A 3.8916 7.7513 120.4495 54.5488 18.1479 179.5720 84 A 3.9844 7.8675 119.7218 55.3111 18.4289 179.6175 85 I 3.6097 7.8265 117.9024 64.8745 37.1446 177.3320 86 Y 4.1962 8.3315 120.0560 61.0700 38.4874 178.0536 87 A 4.0086 8.1944 120.7441 55.6943 18.4542 179.0439 88 Q 3.9278 8.1276 117.6427 59.3643 29.1551 177.9917 89 I 3.5995 8.1107 120.2801 65.1128 37.3193 178.4488 90 R 3.7154 8.1300 118.4193 59.2643 30.0315 179.3125 91 S 4.0806 8.1985 114.3401 62.2105 62.6058 175.1809 92 Y 3.7266 8.5370 121.9397 59.9425 38.6397 177.4211 93 A 4.1948 8.4362 120.9137 55.5557 18.5808 179.6079 94 K 3.9149 8.0135 116.6736 59.8679 31.9530 178.7840 95 T 4.4002 7.5681 106.1646 62.3221 68.7776 174.4088 96 H 4.6082 8.2589 117.4931 55.5923 29.8460 174.6565 97 G 3.9267 8.0830 110.4129 44.9090 0.0000 173.9926 98 K 4.3370 7.5951 120.4931 54.7434 33.2832 175.2213 99 E 4.2998 8.5032 126.9362 55.2757 30.6571 175.4140 100 I 4.3070 7.8670 124.3544 58.4685 40.0638 175.8652 101 A 4.0032 8.4006 127.7099 51.6116 19.9917 177.1998 102 A 3.6630 8.6652 125.9223 55.3264 18.3328 179.6718 103 A 4.1194 8.0061 118.3682 55.8028 18.3294 179.4894 104 D 4.3993 7.9274 116.3607 57.4801 40.9239 178.7939 105 G 3.6875 8.2537 106.5297 48.2061 0.0000 174.9646 106 Y 4.7007 7.7833 118.7700 61.1183 37.9575 178.9859 107 I 3.8696 7.6512 119.5534 64.4190 37.3415 177.9893 108 A 4.2775 8.6419 121.8107 55.6965 17.9563 179.5848 109 A 4.1851 8.7496 118.2188 55.5702 18.7358 179.8101 110 T 4.0174 8.0957 113.6865 66.7260 68.6329 176.3999 111 A 4.0406 8.6665 122.9192 55.5302 18.2189 179.6009 112 K 3.9013 8.4538 116.5369 59.6742 32.2142 178.3086 113 Q 4.1209 8.0337 118.8552 57.9838 28.9262 176.0472 114 H 4.7491 7.7384 114.5595 54.6212 29.8609 174.3737 115 S 3.6277 7.8466 113.1267 59.9296 59.5810 170.3828 116 M 4.7824 8.2127 120.0536 53.7967 35.8067 176.4053 117 T 4.6335 8.3972 116.5826 61.8719 70.6423 174.6412 118 V 4.0963 8.5034 127.7681 62.6228 32.9854 174.4673 119 A 5.0676 8.5321 129.6332 50.6886 21.0876 175.4805 120 T 4.6510 8.3043 116.0097 61.5620 71.0256 174.2332 121 R 3.8482 8.6829 124.2203 57.5091 30.2569 176.2059 122 D 4.7936 7.5614 118.3245 52.5716 40.2792 176.4111 123 T 4.1880 8.1038 114.9559 63.5647 69.2066 176.5839 124 G 3.8636 8.2586 109.0042 48.2748 0.0000 175.2010 125 S 4.0415 8.1805 117.6669 61.4248 62.8728 177.0366 126 F 4.1184 8.2388 119.4266 60.2338 38.7564 177.7176 127 F 4.3527 8.5519 117.6759 60.5380 38.4643 177.4256 128 A 4.1031 8.0056 119.3530 54.9854 18.2738 178.6966 129 A 4.1356 7.4371 115.8294 51.3055 19.7599 176.7274 130 D 4.3213 7.9104 116.5279 55.5667 39.6524 173.8617 131 V 4.5352 7.8968 117.1776 60.7174 35.0672 175.7565 132 A 4.2166 8.9172 129.0663 53.0248 19.0346 176.4485 133 V 4.8730 8.1311 120.1180 59.9644 35.3490 174.8731 134 F 4.7062 8.7567 123.5475 56.9043 43.0344 172.6384 135 N 5.4614 8.2532 125.5170 50.5762 39.4567 173.2862 136 P 3.5902 0.0000 0.0000 63.2062 31.3358 177.0197 137 W 3.9971 8.7056 118.7120 57.8391 29.4948 175.5741 138 H 5.3103 7.2235 116.3451 54.2143 30.9821 171.6033 139 L 4.9694 8.1425 121.0307 55.3250 44.0473 175.6913 140 E 3.7020 8.7358 122.9595 57.4954 28.3712 174.7645 *141 H 4.5315 8.5903 114.7615 55.4354 28.7348 168.8578 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 4.54 0.00 1.91 2.10 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.53 0.00 2 I 8.62 4.84 2.02 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.02 1.20 0.00 0.00 3 L 9.64 5.06 0.00 1.78 1.55 1.06 0.75 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 4 L 8.44 4.61 0.00 1.54 1.65 1.05 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 5 D 8.57 4.70 0.00 2.76 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 6 T 8.94 3.92 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 1.28 0.00 0.00 7 N 8.23 4.50 0.00 2.93 3.01 0.00 0.00 5.94 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 8 V 7.99 3.97 2.34 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 1.12 0.00 0.00 1.12 0.00 0.00 9 I 7.88 3.74 1.85 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 1.60 0.81 0.99 0.00 0.00 10 S 8.07 4.57 0.00 4.15 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 11 E 8.25 4.09 0.00 2.40 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 0.00 2.07 2.36 0.00 12 P 0.00 4.30 0.00 2.10 2.11 0.00 3.86 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.11 0.00 13 L 7.38 4.17 0.00 1.94 1.75 0.95 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 14 R 7.65 4.27 0.00 1.96 1.91 0.00 3.27 0.00 0.00 3.52 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.93 0.00 15 P 0.00 4.39 0.00 2.06 2.14 0.00 3.65 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.14 0.00 16 Q 7.66 4.71 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.85 0.00 0.00 0.00 0.00 0.00 2.27 2.27 0.00 17 P 0.00 4.36 0.00 2.17 2.32 0.00 3.83 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.99 0.00 18 N 9.28 4.45 0.00 2.91 2.67 0.00 0.00 7.07 7.44 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 19 E 8.81 4.04 0.00 2.05 1.99 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 2.40 2.52 0.00 20 R 8.54 3.89 0.00 1.86 2.05 0.00 3.34 0.00 0.00 3.13 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.78 0.00 21 V 7.67 3.43 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 0.72 0.00 0.00 -0.57 0.00 0.00 22 V 7.66 3.52 2.20 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 1.04 0.00 0.00 0.97 0.00 0.00 23 A 7.80 3.98 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 W 8.27 4.24 0.00 3.47 3.42 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 25 L 8.30 3.72 0.00 1.87 1.67 0.98 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 26 D 8.02 4.61 0.00 2.87 2.66 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 27 S 7.66 4.54 0.00 3.81 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 28 L 6.92 4.29 0.00 1.35 1.37 0.22 0.02 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 29 I 7.74 4.06 1.81 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 1.25 0.74 0.95 0.00 0.00 30 L 8.43 3.55 0.00 1.52 1.53 0.29 0.66 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 31 E 8.00 4.16 0.00 1.92 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 0.00 2.25 2.30 0.00 32 D 8.92 5.11 0.00 2.68 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 33 V 7.78 5.08 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 0.99 0.00 0.00 0.95 0.00 0.00 34 Y 9.68 4.96 0.00 2.98 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 35 L 8.53 4.85 0.00 1.42 1.33 -0.23 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 36 S 8.65 4.88 0.00 3.95 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 37 A 9.16 4.03 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 38 I 7.78 3.55 1.86 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.96 0.83 0.00 0.00 39 T 7.70 3.97 4.36 0.00 0.00 0.00 0.00 0.00 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 40 V 8.21 3.56 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 1.06 0.00 0.00 0.88 0.00 0.00 41 A 8.66 3.99 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 E 8.03 3.92 0.00 2.33 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 43 M 8.06 4.04 0.00 2.11 2.19 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.81 2.57 0.00 44 R 8.30 3.92 0.00 1.77 1.97 0.00 3.26 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.84 0.00 45 L 7.97 4.09 0.00 1.86 1.89 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 46 G 7.91 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.92 3.72 2.22 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 1.02 0.00 0.00 0.93 0.00 0.00 48 A 7.90 4.12 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 49 L 7.89 4.26 0.00 1.63 1.72 0.93 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 50 L 7.33 4.33 0.00 1.79 1.60 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 51 L 8.30 4.12 0.00 1.62 1.61 0.93 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 52 N 8.83 4.39 0.00 2.71 2.76 0.00 0.00 6.82 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 53 G 8.03 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 0.00 0.00 0.00 54 K 8.10 3.95 0.00 1.81 1.88 0.00 1.69 0.00 0.00 1.75 0.00 0.00 3.10 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.53 1.50 7.81 55 K 8.17 3.79 0.00 1.82 1.78 0.00 1.75 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.52 1.53 7.81 56 K 8.08 3.86 0.00 1.96 1.82 0.00 1.94 0.00 0.00 1.98 0.00 0.00 2.99 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.54 1.58 7.81 57 N 8.06 4.38 0.00 2.90 2.84 0.00 0.00 6.63 8.77 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 58 V 8.13 3.63 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 1.08 0.00 0.00 0.99 0.00 0.00 59 L 8.03 3.93 0.00 1.83 1.83 0.94 0.74 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 60 H 8.19 4.03 0.00 3.40 3.41 0.00 5.67 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 E 8.20 3.96 0.00 2.27 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 2.33 2.44 0.00 62 R 8.29 3.89 0.00 2.03 1.98 0.00 3.39 0.00 0.00 3.10 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.80 0.00 63 M 8.46 3.75 0.00 2.18 2.16 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 2.58 2.63 0.00 64 E 8.15 4.26 0.00 2.02 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.49 0.00 65 Q 8.34 4.33 0.00 2.02 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.75 0.00 0.00 0.00 0.00 0.00 2.62 2.73 0.00 66 S 8.48 4.61 0.00 3.77 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 67 I 7.72 3.84 2.07 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.24 1.05 0.00 0.00 68 L 8.55 4.20 0.00 2.03 1.79 0.96 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 69 P 0.00 4.39 0.00 2.14 2.09 0.00 3.79 0.00 0.00 3.86 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 70 L 7.88 3.91 0.00 1.28 1.15 0.84 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 71 F 7.85 4.67 0.00 3.13 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 72 A 7.03 4.08 1.29 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 0.00 0.00 0.00 73 G 9.26 4.13 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 0.00 0.00 0.00 74 R 8.79 4.63 0.00 1.59 1.09 0.00 2.21 0.00 0.00 2.84 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.37 0.00 75 I 7.96 4.42 1.91 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.79 0.93 0.00 0.00 76 L 8.92 4.31 0.00 1.72 1.70 0.95 0.94 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 77 P 0.00 4.89 0.00 2.10 2.07 0.00 3.82 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.98 0.00 78 F 8.80 4.49 0.00 2.92 2.98 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 79 D 7.62 4.95 0.00 2.83 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 80 E 8.83 3.78 0.00 1.93 1.99 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 2.27 2.34 0.00 81 P 0.00 4.33 0.00 2.12 2.05 0.00 3.84 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 2.07 2.11 0.00 82 V 7.53 3.54 1.68 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 1.04 0.00 0.00 0.90 0.00 0.00 83 A 7.75 3.89 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 A 7.87 3.98 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 85 I 7.83 3.61 2.10 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 0.87 0.99 0.00 0.00 86 Y 8.33 4.20 0.00 3.48 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 87 A 8.19 4.01 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.13 3.93 0.00 2.15 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.61 0.00 0.00 0.00 0.00 0.00 2.38 2.54 0.00 89 I 8.11 3.60 1.89 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 1.49 0.74 0.80 0.00 0.00 90 R 8.13 3.72 0.00 1.42 1.69 0.00 2.60 0.00 0.00 2.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.90 0.00 91 S 8.20 4.08 0.00 4.02 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 Y 8.54 3.73 0.00 3.04 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 93 A 8.44 4.19 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 94 K 8.01 3.91 0.00 1.94 1.83 0.00 1.58 0.00 0.00 1.65 0.00 0.00 3.08 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.41 7.81 95 T 7.57 4.40 4.12 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 1.21 0.00 0.00 96 H 8.26 4.61 0.00 2.96 3.22 0.00 5.86 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 G 8.08 3.93 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 0.00 0.00 0.00 98 K 7.60 4.34 0.00 1.71 1.72 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.85 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.36 1.45 7.81 99 E 8.50 4.30 0.00 1.93 1.77 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 2.21 2.23 0.00 100 I 7.87 4.31 1.70 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.93 0.66 0.00 0.00 101 A 8.40 4.00 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 0.00 102 A 8.67 3.66 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 0.00 103 A 8.01 4.12 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 0.00 104 D 7.93 4.40 0.00 2.68 2.27 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 0.00 105 G 8.25 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 0.00 106 Y 7.78 4.70 0.00 3.23 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 0.00 107 I 7.65 3.87 2.37 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.29 1.09 0.00 0.00 108 A 8.64 4.28 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 A 8.75 4.19 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 0.00 0.00 0.00 0.00 0.00 110 T 8.10 4.02 4.58 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 1.34 0.00 0.00 111 A 8.67 4.04 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 0.00 112 K 8.45 3.90 0.00 1.87 2.06 0.00 1.93 0.00 0.00 1.63 0.00 0.00 2.99 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.47 7.81 113 Q 8.03 4.12 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.98 0.00 0.00 0.00 0.00 0.00 1.98 2.26 0.00 114 H 7.74 4.75 0.00 3.07 3.14 0.00 5.90 0.00 0.00 0.00 0.00 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 S 7.85 3.63 0.00 3.95 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 0.00 116 M 8.21 4.78 0.00 1.86 1.97 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.35 0.00 117 T 8.40 4.63 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 1.26 0.00 0.00 118 V 8.50 4.10 1.58 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 -0.14 0.00 0.00 0.86 0.00 0.00 119 A 8.53 5.07 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 0.00 120 T 8.30 4.65 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 121 R 8.68 3.85 0.00 0.67 1.71 0.00 2.21 0.00 0.00 2.47 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.98 0.00 122 D 7.56 4.79 0.00 2.75 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 0.00 123 T 8.10 4.19 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 1.12 0.00 0.00 124 G 8.26 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 0.00 0.00 0.00 125 S 8.18 4.04 0.00 3.58 3.59 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 0.00 126 F 8.24 4.12 0.00 2.99 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 0.00 127 F 8.55 4.35 0.00 3.15 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 0.00 128 A 8.01 4.10 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 0.00 129 A 7.44 4.14 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 0.00 130 D 7.91 4.32 0.00 2.75 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 0.00 131 V 7.90 4.54 2.37 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 0.93 0.00 0.00 1.10 0.00 0.00 132 A 8.92 4.22 1.29 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 0.00 0.00 0.00 133 V 8.13 4.87 1.73 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 -0.26 0.00 0.00 0.59 0.00 0.00 134 F 8.76 4.71 0.00 3.02 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 0.00 135 N 8.25 5.46 0.00 2.62 2.42 0.00 0.00 7.44 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 0.00 136 P 0.00 3.59 0.00 1.72 0.95 0.00 3.86 0.00 0.00 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.64 0.00 137 W 8.71 4.00 0.00 3.41 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 0.00 138 H 7.22 5.31 0.00 3.01 3.20 0.00 5.61 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 L 8.14 4.97 0.00 1.66 1.68 0.96 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 140 E 8.74 3.70 0.00 2.28 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.36 0.00 *141 H 8.59 4.53 0.00 2.67 2.88 0.00 5.87 0.00 0.00 0.00 0.00 6.91 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.