NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.5134 8.2229 123.6161 52.3796 20.9471 179.5631 2 E 3.9433 8.2564 114.7693 60.8096 29.5540 179.5497 3 A 4.1453 8.7791 122.5159 54.8581 18.9013 179.1944 4 W 4.1291 8.1087 117.0385 60.0831 29.1089 177.8776 5 Y 4.4355 8.5792 119.5592 61.0956 38.2215 178.0381 6 N 4.1742 8.5260 117.3980 55.7515 38.6156 177.0137 7 L 3.8530 8.0362 122.1816 58.1285 42.0683 179.0672 8 G 3.2861 8.2087 105.5577 48.0629 0.0000 175.0956 9 N 4.6511 8.4067 120.7315 55.0840 38.6357 177.4217 10 A 3.9064 8.1450 122.0967 55.3637 18.4455 179.1640 11 Y 3.9894 7.9280 115.2529 61.3707 37.9488 178.1226 12 Y 4.0911 8.6919 120.6439 61.0732 38.6624 178.7127 13 K 4.1027 8.3943 117.7890 59.3220 32.2151 178.6630 14 Q 4.1935 7.6725 115.9298 56.1297 28.7487 176.7887 15 G 3.2359 7.5640 108.1206 46.3844 0.0000 175.0296 16 D 4.4530 7.6257 122.5659 52.9927 39.2644 176.2757 17 Y 4.2813 7.3592 121.9824 60.2685 38.4246 176.8192 18 D 4.1948 7.9467 119.9363 56.6040 39.6855 178.4697 19 E 3.4662 7.8342 119.6263 58.4351 29.3581 178.7844 20 A 3.8224 8.1233 121.2311 55.2088 18.4315 179.7533 21 I 3.5505 7.6837 118.1098 64.4430 37.1922 177.9200 22 E 3.6055 7.6402 120.0856 59.8136 29.1500 178.6723 23 Y 4.4440 7.2100 115.6754 61.0465 37.8962 177.5919 24 Y 4.4239 8.1284 118.2359 61.0445 37.8462 178.6510 25 Q 3.8443 8.3213 121.6007 59.3473 28.8356 179.0025 *26 K 3.8250 7.6710 124.3971 60.0278 31.6022 180.2560 27 A 4.3050 8.2261 121.8778 55.3146 18.1144 179.8184 28 L 3.9252 7.9694 118.6533 57.9780 41.6260 179.5759 *29 E 4.1409 8.1122 118.3552 61.4138 29.6660 182.4664 30 L 4.6200 7.4719 118.2284 56.0437 42.6990 176.9393 31 D 4.5982 8.2374 118.7943 52.1478 41.6927 173.0426 32 P 4.6084 0.0000 0.0000 63.7069 31.5492 178.2908 33 R 4.5958 8.2254 116.3627 56.2086 30.2903 181.3396 34 S 4.4137 7.8539 114.6367 58.6422 63.5920 174.5149 35 A 4.2825 8.8838 132.3617 56.0451 18.1468 179.4955 36 E 4.0733 8.1114 115.9616 61.0513 29.8345 181.0807 37 A 4.2446 7.4394 120.6273 54.9206 18.2971 179.8531 38 W 4.0976 7.9367 117.7320 59.8719 29.1062 178.2134 39 Y 4.3611 8.5047 119.6794 61.0345 38.3306 177.7648 40 N 3.8480 8.5340 117.8263 55.8292 38.4513 177.0695 41 L 3.9335 7.7065 122.0512 58.0351 42.0867 178.9985 42 G 3.4280 8.2666 105.9158 48.1579 0.0000 175.2773 43 N 4.5282 8.3183 120.3002 55.1313 38.5421 177.4286 44 A 4.2720 8.2964 122.3090 55.5489 18.4886 179.1671 45 Y 4.0352 7.8710 115.2429 61.3329 37.8928 178.2155 46 Y 4.0887 8.3893 122.9270 61.5628 38.7329 179.3207 47 K 4.0500 8.1852 122.8514 59.2798 31.6916 180.1754 48 Q 4.3922 7.5200 114.9938 56.5227 28.7691 176.5722 49 G 3.1193 7.7423 108.4081 46.7207 0.0000 175.0494 50 D 4.5343 7.4864 121.8605 52.6151 39.0417 176.1421 51 Y 4.2527 7.2541 121.5463 60.5595 38.4324 177.0588 52 D 4.1879 7.9216 119.8474 56.5296 39.7420 178.3898 53 E 3.5243 7.8643 119.5008 58.5650 29.3183 178.9572 54 A 3.8737 7.8660 120.8121 55.2116 18.4901 179.5600 55 I 3.5973 7.8074 118.5740 64.7088 36.9860 178.4301 56 E 4.0237 7.6048 120.3692 58.9472 29.1913 178.9511 57 Y 4.3503 7.3467 115.8724 60.7736 37.7432 177.4038 58 Y 4.5269 8.0787 118.2174 61.3188 37.7887 178.8634 59 Q 3.9092 8.2191 121.3281 59.3798 28.9087 179.5757 60 K 3.5694 7.5003 124.4458 59.5833 31.5954 180.6448 61 A 4.2629 7.9866 122.2865 55.1304 18.0698 179.8136 62 L 3.9954 7.7027 118.8798 58.2215 41.6627 179.6104 63 E 4.0509 8.1404 118.0585 61.1305 29.5989 181.4412 64 L 4.6063 7.3800 117.9812 56.0192 42.9899 176.8690 65 D 4.6298 8.4603 119.0110 51.7363 41.4458 173.4084 66 P 4.5787 0.0000 0.0000 63.7373 31.8059 177.8110 67 R 4.4747 8.1962 120.1076 57.0093 30.3131 177.6731 68 S 4.3907 7.7912 120.0256 59.2838 62.3703 178.7163 69 A 4.5107 8.6758 133.5575 55.1241 18.2266 179.5984 70 E 4.0663 8.1291 116.1909 61.0937 29.8345 180.9181 71 A 4.1538 7.7253 121.0964 54.8854 18.3660 179.6863 72 W 4.1390 7.9619 117.0854 60.0071 29.1356 178.1084 73 Y 4.4630 8.6201 119.8905 61.0507 38.1755 178.0182 74 N 4.0001 8.5707 117.7571 55.6525 38.5587 176.8096 75 L 4.0369 7.6893 122.4650 58.3845 41.9808 179.0265 76 G 3.4796 8.4155 105.5834 48.1768 0.0000 175.0429 77 N 4.5682 8.4071 120.4157 55.1399 38.5626 177.3856 78 A 4.1259 8.5137 122.2942 55.5811 18.5027 179.2967 79 Y 3.9797 7.9752 115.2636 61.2026 37.8958 178.2590 80 Y 3.9678 8.4687 120.8508 60.8261 38.7809 178.1974 81 K 3.7801 8.3905 118.5639 59.0305 32.0193 178.1851 82 Q 4.3118 7.4061 114.6569 55.8640 29.0064 176.5561 83 G 3.0418 7.6790 111.4104 46.7257 0.0000 175.8899 84 D 4.4978 7.4814 124.5122 54.1714 37.4732 180.5810 85 Y 4.4393 7.3670 123.7193 60.7183 38.5426 177.1682 86 D 4.2624 8.0811 122.0689 57.7554 41.0751 179.0966 87 E 3.5920 7.8906 118.2778 60.5016 29.7722 180.9419 88 A 3.9698 7.8429 121.9765 55.3024 18.3060 179.4934 89 I 3.6581 7.8141 120.3123 65.4438 37.2310 178.7873 90 E 3.6789 7.5631 118.2340 61.5683 29.3743 180.7981 91 Y 4.5558 7.3096 116.7479 60.5324 37.5972 177.6180 92 Y 4.5068 8.1781 118.2976 61.2817 37.9529 178.6727 93 Q 3.9072 8.5600 121.8160 59.4835 28.5209 179.6857 94 K 3.6400 7.8305 124.4202 59.3897 31.5013 181.0247 95 A 4.4282 8.0273 121.2172 55.2017 18.1154 179.6110 96 L 3.9720 7.5628 116.2169 57.2013 41.7111 178.9566 97 E 4.0104 7.8640 118.2092 58.8553 29.3366 178.4653 98 L 4.4978 7.0270 117.8381 55.2713 43.9539 176.5798 99 D 4.7460 8.0374 118.0966 51.3101 40.9333 173.7173 100 P 4.5060 0.0000 0.0000 64.0007 31.6353 177.8986 101 R 4.4777 8.0659 119.5565 57.0175 30.4217 177.7457 102 S 4.3107 8.1461 119.7062 59.5636 62.3001 178.8436 103 A 4.5074 8.7662 133.4939 55.0340 18.1973 179.1574 104 E 4.0190 8.3169 116.1446 61.6361 29.5669 181.1516 105 A 4.1136 7.7020 121.3216 54.6411 18.3991 179.6758 106 W 4.0481 8.0137 117.1376 59.8700 29.0489 178.2178 107 Y 4.4773 8.6346 119.9473 61.0983 38.3594 177.9015 108 N 4.0316 8.4317 117.4598 55.5502 38.4747 177.2502 109 L 4.1474 7.8059 122.3819 58.0728 42.1958 178.8818 110 G 3.5470 8.3714 105.9564 48.2215 0.0000 174.9338 111 N 4.5517 8.5572 120.6850 55.3180 37.7380 177.3714 112 A 4.2881 8.1884 121.7163 55.0236 18.4685 179.3983 113 Y 4.2001 8.2581 118.1143 61.7775 37.9363 178.0837 *114 Y 4.0599 8.3724 122.1257 62.3725 36.7664 180.8247 115 K 3.4597 8.1034 119.1564 58.5917 31.9176 178.3619 116 Q 4.4341 6.9355 116.6874 54.9094 28.8054 175.9158 117 G 3.3788 8.3160 108.4455 46.4340 0.0000 175.5888 118 D 4.4709 7.3643 122.2721 52.8298 38.9856 176.3425 119 Y 4.3303 7.3594 121.9941 60.6820 38.3635 177.0484 120 D 4.3419 8.0202 119.8390 56.5060 39.6979 178.3977 121 E 3.4763 7.9012 119.3403 58.6746 29.3785 178.9106 122 A 3.7647 7.8372 120.8734 55.0094 18.3784 179.6105 123 I 3.7950 8.0763 121.0251 65.2510 37.2689 178.7542 124 E 3.7684 7.7028 118.9756 61.7047 29.3569 180.7776 125 Y 4.7515 7.4202 117.3450 60.6289 38.1353 177.7683 126 Y 4.6937 8.5266 120.9296 61.8597 37.9912 179.0565 127 Q 4.2358 8.8273 124.5891 60.6815 28.0560 181.3346 128 K 3.8014 7.8838 125.5220 59.5045 31.5742 180.6344 129 A 4.3769 8.2306 122.3775 55.3534 18.1023 179.8284 130 L 4.2550 8.0775 118.3698 58.2934 41.7783 179.7663 131 E 4.1050 8.0888 117.8177 60.9783 29.6311 182.1821 132 L 4.6870 7.3928 118.5283 56.3855 42.3725 176.7868 133 D 4.4696 8.0351 118.7229 52.7844 41.9383 171.8214 134 P 4.6205 0.0000 0.0000 63.4282 31.4074 177.9403 135 R 4.3974 7.6240 116.4183 57.1626 30.0092 180.6928 136 S 4.3274 7.7761 119.0460 59.3090 62.3502 179.0025 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 A 8.22 4.51 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 2 E 8.26 3.94 0.00 2.07 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 2.32 2.01 0.00 3 A 8.78 4.15 1.15 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 0.00 0.00 4 W 8.11 4.13 0.00 3.67 3.56 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 5 Y 8.58 4.44 0.00 3.22 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 N 8.53 4.17 0.00 2.86 2.80 0.00 0.00 6.68 6.36 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 7 L 8.04 3.85 0.00 1.59 1.76 0.67 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 8 G 8.21 3.29 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 0.00 9 N 8.41 4.65 0.00 2.75 2.84 0.00 0.00 6.46 8.15 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 10 A 8.15 3.91 1.20 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 0.00 0.00 11 Y 7.93 3.99 0.00 3.25 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 12 Y 8.69 4.09 0.00 3.30 3.30 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 13 K 8.39 4.10 0.00 1.94 1.90 0.00 1.86 0.00 0.00 1.90 0.00 0.00 3.16 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.79 1.71 7.81 14 Q 7.67 4.19 0.00 2.20 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.22 0.00 0.00 0.00 0.00 0.00 2.30 2.43 0.00 15 G 7.56 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 D 7.63 4.45 0.00 2.82 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 17 Y 7.36 4.28 0.00 2.98 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 18 D 7.95 4.19 0.00 2.74 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 19 E 7.83 3.47 0.00 1.64 1.12 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 1.99 2.08 0.00 20 A 8.12 3.82 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 I 7.68 3.55 1.82 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.55 0.68 0.00 0.00 22 E 7.64 3.61 0.00 1.69 1.17 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 1.67 2.03 0.00 23 Y 7.21 4.44 0.00 3.05 3.29 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 24 Y 8.13 4.42 0.00 3.04 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 25 Q 8.32 3.84 0.00 2.13 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.71 0.00 0.00 0.00 0.00 0.00 2.26 2.37 0.00 *26 K 7.67 3.82 0.00 1.79 1.84 0.00 1.83 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.38 1.36 7.81 27 A 8.23 4.31 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 L 7.97 3.93 0.00 1.36 1.09 -0.24 0.03 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 *29 E 8.11 4.14 0.00 2.03 1.89 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 2.27 2.24 0.00 30 L 7.47 4.62 0.00 1.77 1.78 1.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 31 D 8.24 4.60 0.00 2.61 2.45 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 32 P 0.00 4.61 0.00 2.47 2.35 0.00 3.82 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.03 0.00 33 R 8.23 4.60 0.00 1.85 1.83 0.00 3.26 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 1.49 1.40 0.00 34 S 7.85 4.41 0.00 3.84 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 35 A 8.88 4.28 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 36 E 8.11 4.07 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 2.31 1.94 0.00 37 A 7.44 4.24 1.13 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 38 W 7.94 4.10 0.00 3.61 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 39 Y 8.50 4.36 0.00 3.16 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 N 8.53 3.85 0.00 2.30 1.75 0.00 0.00 6.73 6.49 0.00 0.00 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 L 7.71 3.93 0.00 1.62 1.74 0.83 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 42 G 8.27 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 N 8.32 4.53 0.00 2.67 2.96 0.00 0.00 6.44 7.24 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 44 A 8.30 4.27 1.59 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 0.00 0.00 45 Y 7.87 4.04 0.00 3.31 3.16 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 0.00 0.00 0.00 0.00 46 Y 8.39 4.09 0.00 3.32 3.25 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 47 K 8.19 4.05 0.00 1.88 1.72 0.00 1.86 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.39 1.35 7.81 48 Q 7.52 4.39 0.00 2.20 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.33 0.00 0.00 0.00 0.00 0.00 2.43 2.50 0.00 49 G 7.74 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 0.00 0.00 0.00 50 D 7.49 4.53 0.00 2.92 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 51 Y 7.25 4.25 0.00 3.02 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 D 7.92 4.19 0.00 2.83 2.84 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 53 E 7.86 3.52 0.00 1.68 1.12 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 1.93 2.10 0.00 54 A 7.87 3.87 1.47 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 0.00 0.00 55 I 7.81 3.60 1.74 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.47 0.68 0.00 0.00 56 E 7.60 4.02 0.00 1.39 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 2.20 2.02 0.00 57 Y 7.35 4.35 0.00 3.10 3.33 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 58 Y 8.08 4.53 0.00 3.07 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 59 Q 8.22 3.91 0.00 2.12 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.80 0.00 0.00 0.00 0.00 0.00 2.27 2.47 0.00 60 K 7.50 3.57 0.00 1.73 1.82 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.33 7.81 61 A 7.99 4.26 1.60 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 0.00 0.00 62 L 7.70 4.00 0.00 1.37 1.01 -0.05 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 63 E 8.14 4.05 0.00 2.03 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 2.26 2.24 0.00 64 L 7.38 4.61 0.00 1.78 1.76 1.10 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 65 D 8.46 4.63 0.00 2.61 2.42 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 66 P 0.00 4.58 0.00 2.41 2.29 0.00 3.81 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.04 0.00 67 R 8.20 4.47 0.00 1.99 2.02 0.00 3.18 0.00 0.00 3.29 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.61 0.00 68 S 7.79 4.39 0.00 3.70 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 69 A 8.68 4.51 1.36 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 0.00 0.00 0.00 70 E 8.13 4.07 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 2.31 1.94 0.00 71 A 7.73 4.15 1.01 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 0.00 0.00 72 W 7.96 4.14 0.00 3.62 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 73 Y 8.62 4.46 0.00 3.15 3.29 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 74 N 8.57 4.00 0.00 2.38 2.14 0.00 0.00 6.65 6.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 L 7.69 4.04 0.00 1.61 1.84 0.88 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 76 G 8.42 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 N 8.41 4.57 0.00 2.80 3.02 0.00 0.00 6.45 7.07 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 78 A 8.51 4.13 1.59 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 0.00 0.00 79 Y 7.98 3.98 0.00 3.29 3.16 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 0.00 0.00 0.00 0.00 80 Y 8.47 3.97 0.00 3.33 3.21 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 81 K 8.39 3.78 0.00 0.79 0.74 0.00 1.52 0.00 0.00 1.80 0.00 0.00 3.18 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.54 0.83 7.81 82 Q 7.41 4.31 0.00 2.16 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 5.88 0.00 0.00 0.00 0.00 0.00 2.47 2.43 0.00 83 G 7.68 3.04 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 84 D 7.48 4.50 0.00 2.69 2.58 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 85 Y 7.37 4.44 0.00 2.93 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 86 D 8.08 4.26 0.00 2.58 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 87 E 7.89 3.59 0.00 1.97 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 2.31 1.94 0.00 88 A 7.84 3.97 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 89 I 7.81 3.66 1.82 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.57 0.83 0.00 0.00 90 E 7.56 3.68 0.00 2.01 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 2.25 2.25 0.00 91 Y 7.31 4.56 0.00 3.10 3.36 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 0.00 92 Y 8.18 4.51 0.00 3.01 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 93 Q 8.56 3.91 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.80 0.00 0.00 0.00 0.00 0.00 2.27 2.49 0.00 94 K 7.83 3.64 0.00 1.79 1.82 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.33 7.81 95 A 8.03 4.43 1.60 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 0.00 0.00 96 L 7.56 3.97 0.00 1.32 1.16 -0.28 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 97 E 7.86 4.01 0.00 1.93 1.92 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 2.45 2.32 0.00 98 L 7.03 4.50 0.00 1.83 1.74 1.12 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 99 D 8.04 4.75 0.00 2.61 2.44 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 0.00 100 P 0.00 4.51 0.00 2.41 2.35 0.00 3.82 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.05 0.00 101 R 8.07 4.48 0.00 2.05 2.04 0.00 3.19 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 1.66 1.61 0.00 102 S 8.15 4.31 0.00 3.76 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 0.00 103 A 8.77 4.51 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 E 8.32 4.02 0.00 1.98 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 2.32 1.97 0.00 105 A 7.70 4.11 1.13 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 0.00 106 W 8.01 4.05 0.00 3.65 3.54 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 0.00 107 Y 8.63 4.48 0.00 3.21 3.30 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 0.00 108 N 8.43 4.03 0.00 2.26 2.03 0.00 0.00 6.71 6.98 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 0.00 109 L 7.81 4.15 0.00 1.70 1.76 0.95 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 110 G 8.37 3.55 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 0.00 0.00 0.00 111 N 8.56 4.55 0.00 2.86 3.09 0.00 0.00 6.47 7.72 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 0.00 112 A 8.19 4.29 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 Y 8.26 4.20 0.00 3.28 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 *114 Y 8.37 4.06 0.00 2.26 2.32 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 0.00 115 K 8.10 3.46 0.00 0.79 0.74 0.00 1.42 0.00 0.00 1.60 0.00 0.00 3.15 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 0.69 7.81 116 Q 6.94 4.43 0.00 2.13 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.47 0.00 0.00 0.00 0.00 0.00 2.34 2.42 0.00 117 G 8.32 3.38 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 0.00 118 D 7.36 4.47 0.00 2.93 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 0.00 119 Y 7.36 4.33 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 0.00 120 D 8.02 4.34 0.00 2.82 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 0.00 121 E 7.90 3.48 0.00 1.57 1.12 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 1.90 2.05 0.00 122 A 7.84 3.76 1.34 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 0.00 0.00 123 I 8.08 3.80 1.99 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.87 0.92 0.00 0.00 124 E 7.70 3.77 0.00 1.99 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 2.25 2.25 0.00 125 Y 7.42 4.75 0.00 3.08 3.37 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 0.00 126 Y 8.53 4.69 0.00 3.22 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 Q 8.83 4.24 0.00 2.02 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.78 0.00 0.00 0.00 0.00 0.00 2.29 2.25 0.00 128 K 7.88 3.80 0.00 1.78 1.85 0.00 1.80 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.38 1.34 7.81 129 A 8.23 4.38 1.71 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 0.00 0.00 130 L 8.08 4.25 0.00 1.79 1.74 0.94 0.76 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 0.00 131 E 8.09 4.10 0.00 2.08 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.23 0.00 132 L 7.39 4.69 0.00 1.81 1.80 1.14 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 133 D 8.04 4.47 0.00 2.57 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.62 0.00 2.18 2.15 0.00 3.52 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 1.95 2.05 0.00 135 R 7.62 4.40 0.00 1.90 1.84 0.00 3.26 0.00 0.00 3.26 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.42 0.00 136 S 7.78 4.33 0.00 3.62 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.