NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 N 4.6778 8.2785 118.2153 52.1807 39.6131 175.8448 5 A 3.7768 7.9228 122.5265 54.9601 18.3156 178.3227 6 K 3.7402 8.0764 116.7623 59.4399 32.4660 177.3834 7 Q 4.0615 8.1135 119.2894 59.4530 28.9303 178.4955 8 I 3.6895 7.7627 120.6145 64.3824 37.0789 178.5912 9 V 3.6094 8.0242 119.1994 66.2778 31.2863 177.5562 10 H 4.1743 8.8548 118.3791 59.3790 29.7588 177.1198 11 E 4.0047 8.5862 120.7495 59.2680 29.2382 179.1496 12 L 3.7940 8.1626 120.5547 58.0871 42.1453 178.2269 13 Y 3.9037 8.2709 119.6535 60.8837 38.6273 177.8775 14 N 4.4729 8.5980 117.4049 56.4784 38.4616 176.9154 15 D 4.3777 7.9717 118.0454 57.4963 41.1845 178.0773 16 I 3.5340 7.8177 120.3789 64.3343 36.9742 178.5227 17 S 4.0163 8.2500 116.3864 61.4413 62.2961 176.9686 18 I 3.6710 7.2011 122.2512 64.4080 36.9767 178.1188 19 S 4.1173 7.3308 112.4655 59.2919 62.7245 174.5523 20 K 3.7458 7.3084 119.0135 57.3164 29.9311 175.3292 21 D 4.6818 7.8442 117.8034 52.8820 42.5716 173.8844 22 P 4.2671 0.0000 0.0000 65.5595 31.1819 178.5132 23 K 4.0928 8.7416 116.5807 58.3652 32.1536 177.6464 24 Y 4.5926 8.1044 116.1046 57.5490 38.5398 177.3169 25 S 4.1752 7.9253 117.7198 62.1729 63.0082 176.5025 26 D 4.5020 8.1466 120.6159 57.2935 40.5365 178.7372 27 I 4.0613 7.9029 120.1035 64.4380 37.2073 178.2162 28 L 3.9190 8.2310 119.9421 57.6436 41.4257 179.1154 29 E 4.0125 8.1649 118.8751 59.3800 29.5413 179.1195 30 V 3.5149 8.0592 118.3183 65.9232 31.4962 177.9039 31 L 4.0615 8.3992 119.1726 57.8867 41.6247 179.3158 32 Q 3.8689 8.4140 119.4092 59.2263 29.1010 178.5281 33 K 4.0323 8.1744 119.5305 59.3530 32.0301 179.6093 34 V 3.5041 8.2316 119.1276 65.9319 31.2143 177.3208 35 Y 3.8552 7.9988 118.5209 60.7929 38.9846 177.9661 36 L 4.3749 7.9826 119.3916 57.8658 41.7300 179.7115 37 K 4.1356 7.9647 117.9241 59.2096 31.7483 179.0549 38 L 4.1415 7.6772 117.8325 56.4296 41.5159 177.9947 39 E 4.3649 7.5090 117.1568 55.1544 30.3785 175.8603 40 K 4.3674 7.6477 120.3139 55.1577 33.5476 177.2777 41 Q 4.0235 8.9223 124.5899 59.4119 28.8715 178.8000 42 K 3.6455 8.2084 118.1569 59.6392 31.9144 177.4000 43 Y 4.4717 7.5292 112.6105 59.0309 38.4964 176.5295 44 E 4.1689 8.0093 119.5505 59.0079 29.8625 178.3386 45 L 4.1225 7.6390 118.5341 57.3743 41.8121 177.3921 46 D 4.5791 7.4369 117.8132 51.8497 42.9785 173.2777 47 P 4.7107 0.0000 0.0000 63.0157 31.9569 177.5768 48 S 4.1567 8.3400 115.4756 61.4605 62.6471 174.6131 49 P 4.2629 0.0000 0.0000 65.3833 31.0271 178.1222 50 L 3.8303 7.8540 119.8882 57.7589 41.9939 178.7821 51 I 3.6490 8.0503 120.2232 64.2804 36.9185 177.9311 52 N 4.3242 8.5160 118.2452 56.8260 38.7536 177.1752 53 R 3.9785 7.9372 119.0264 59.0436 30.0299 178.7982 54 L 3.9879 8.0240 120.3070 58.1175 42.0963 179.2065 55 V 3.4470 7.9880 118.3018 66.0309 31.4497 177.6221 56 N 4.6109 8.5113 116.3911 56.7152 38.3545 176.7143 57 Y 4.2267 8.4053 120.8956 60.6900 38.8945 178.0975 58 L 3.8703 8.3038 120.0942 58.1384 41.7889 179.2134 59 Y 4.3411 8.0340 116.6757 60.8979 37.8144 178.1380 60 F 4.2124 8.5171 121.8446 61.6767 39.4514 177.4398 61 T 3.7353 8.3832 116.6993 65.6205 68.0701 176.7262 62 A 3.5871 8.0189 123.0285 54.9215 17.8177 179.1269 63 Y 3.7507 7.8295 118.2063 61.0426 38.6970 178.2899 64 T 3.7262 7.6553 110.7285 64.0735 68.6546 175.2605 65 N 4.5357 7.8851 116.3222 51.3091 39.9325 174.8739 66 K 3.5792 7.0007 117.9883 57.3511 30.0846 175.1488 67 I 4.0404 7.5385 118.2021 59.5091 38.9999 176.3778 68 R 4.3560 8.0042 123.3671 54.0386 31.4582 176.0052 69 F 4.7159 8.3246 122.4563 57.3541 39.7641 176.2003 70 T 4.3424 8.8793 115.4498 61.0386 70.8568 175.5342 71 E 4.0279 8.8076 119.8463 60.0383 29.3272 178.7185 72 Y 4.3007 8.0406 119.8716 60.5136 38.9446 177.6206 73 Q 3.7232 7.9922 118.5361 59.0286 28.7391 178.7524 74 E 3.8821 8.6446 119.9767 59.2058 29.4564 179.0293 75 E 3.9377 8.0856 119.3906 59.2369 29.7513 178.9033 76 L 3.8797 7.7628 118.9499 57.8593 41.4237 179.5868 77 I 3.5288 7.4530 118.6770 64.2130 37.3528 178.1345 78 R 4.0623 8.2583 119.8690 59.5161 29.6851 178.3008 79 N 4.3610 7.9821 115.3487 56.3360 38.5942 176.8884 80 L 4.0461 7.6615 119.4260 56.6959 41.9577 178.0134 81 S 4.5089 6.9630 113.0865 57.1111 64.2049 173.3069 *92 L 3.8324 8.0694 123.3357 55.9975 42.8611 173.3087 93 Y 3.3461 8.4444 130.9325 57.7700 36.6044 169.6631 94 R 4.1628 7.9656 124.8863 56.1245 31.0179 176.2697 95 A 4.0259 6.4016 119.0344 51.5429 21.3785 175.3184 96 D 4.5121 7.5560 118.0977 53.6059 41.3965 175.9261 97 Y 4.0667 8.5200 122.8348 59.6311 38.8916 176.9527 98 G 3.7086 8.1736 115.2799 45.0469 0.0000 172.7791 99 D 4.4273 7.8955 121.1377 53.5964 41.8506 177.1615 100 K 4.3632 8.6972 125.6672 59.1494 32.9508 178.9058 101 S 4.2385 8.6074 114.8755 60.6337 62.8537 175.2138 102 Q 3.9344 7.3990 117.3126 57.2225 28.8345 176.0433 103 F 4.4444 7.7421 122.6802 57.6870 39.0921 175.4004 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 4 N 8.28 4.68 0.00 2.89 3.13 0.00 0.00 6.01 6.64 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 5 A 7.92 3.78 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 K 8.08 3.74 0.00 1.71 1.67 0.00 1.42 0.00 0.00 1.58 0.00 0.00 2.75 0.00 0.00 2.58 0.00 0.00 0.00 0.00 0.70 1.21 7.81 7 Q 8.11 4.06 0.00 2.15 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.91 0.00 0.00 0.00 0.00 0.00 2.47 2.50 0.00 8 I 7.76 3.69 1.98 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.60 0.88 0.00 0.00 9 V 8.02 3.61 2.35 0.00 0.00 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 0.97 0.00 0.00 10 H 8.85 4.17 0.00 3.52 3.47 0.00 5.66 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 8.59 4.00 0.00 2.17 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 2.38 2.64 0.00 12 L 8.16 3.79 0.00 1.73 1.81 0.72 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 13 Y 8.27 3.90 0.00 3.24 3.11 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 14 N 8.60 4.47 0.00 3.08 2.93 0.00 0.00 6.74 8.06 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 15 D 7.97 4.38 0.00 2.90 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 16 I 7.82 3.53 1.72 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.94 0.59 0.00 0.00 17 S 8.25 4.02 0.00 3.93 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 18 I 7.20 3.67 1.98 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 1.57 0.75 0.89 0.00 0.00 19 S 7.33 4.12 0.00 3.95 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 20 K 7.31 3.75 0.00 2.04 1.93 0.00 1.68 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.35 1.59 7.81 21 D 7.84 4.68 0.00 2.75 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 22 P 0.00 4.27 0.00 2.20 2.11 0.00 3.68 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.20 0.00 23 K 8.74 4.09 0.00 1.76 1.59 0.00 1.59 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.43 7.81 24 Y 8.10 4.59 0.00 3.02 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 25 S 7.93 4.18 0.00 3.90 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 D 8.15 4.50 0.00 2.83 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 27 I 7.90 4.06 2.25 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 1.81 0.81 1.13 0.00 0.00 28 L 8.23 3.92 0.00 1.84 1.55 0.72 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 29 E 8.16 4.01 0.00 2.13 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 30 V 8.06 3.51 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 0.73 0.00 0.00 0.53 0.00 0.00 31 L 8.40 4.06 0.00 2.14 1.94 1.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.41 3.87 0.00 2.22 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.80 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 33 K 8.17 4.03 0.00 1.96 1.82 0.00 1.69 0.00 0.00 1.55 0.00 0.00 2.90 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.61 7.81 34 V 8.23 3.50 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 0.89 0.00 0.00 0.87 0.00 0.00 35 Y 8.00 3.86 0.00 3.05 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 36 L 7.98 4.37 0.00 1.95 1.74 0.93 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 37 K 7.96 4.14 0.00 1.80 1.72 0.00 1.57 0.00 0.00 1.58 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.53 1.60 7.81 38 L 7.68 4.14 0.00 1.49 1.52 0.76 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 39 E 7.51 4.36 0.00 2.09 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.21 0.00 40 K 7.65 4.37 0.00 2.07 1.72 0.00 1.85 0.00 0.00 1.61 0.00 0.00 2.87 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.46 1.51 7.81 41 Q 8.92 4.02 0.00 2.09 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.80 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 42 K 8.21 3.65 0.00 1.58 1.43 0.00 1.43 0.00 0.00 1.03 0.00 0.00 2.14 0.00 0.00 2.68 0.00 0.00 0.00 0.00 0.58 1.13 7.81 43 Y 7.53 4.47 0.00 3.17 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 44 E 8.01 4.17 0.00 2.09 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 2.45 2.45 0.00 45 L 7.64 4.12 0.00 1.54 1.71 1.07 0.89 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 46 D 7.44 4.58 0.00 2.57 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 47 P 0.00 4.71 0.00 2.28 2.45 0.00 3.80 0.00 0.00 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.01 0.00 48 S 8.34 4.16 0.00 4.12 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 49 P 0.00 4.26 0.00 2.41 2.43 0.00 3.90 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.18 0.00 50 L 7.85 3.83 0.00 1.04 1.44 0.64 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 51 I 8.05 3.65 1.86 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.66 0.95 0.00 0.00 52 N 8.52 4.32 0.00 2.87 3.02 0.00 0.00 7.22 8.35 0.00 0.00 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 R 7.94 3.98 0.00 2.09 1.99 0.00 3.22 0.00 0.00 3.11 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.86 0.00 54 L 8.02 3.99 0.00 1.73 1.83 0.99 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 55 V 7.99 3.45 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 0.41 0.00 0.00 0.83 0.00 0.00 56 N 8.51 4.61 0.00 3.11 3.02 0.00 0.00 6.70 7.57 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 57 Y 8.41 4.23 0.00 3.14 3.28 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 58 L 8.30 3.87 0.00 1.59 1.44 0.70 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 8.03 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 60 F 8.52 4.21 0.00 3.22 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 61 T 8.38 3.74 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 1.01 0.00 0.00 62 A 8.02 3.59 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 Y 7.83 3.75 0.00 3.07 2.91 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 64 T 7.66 3.73 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 0.35 0.00 0.00 65 N 7.89 4.54 0.00 2.52 2.66 0.00 0.00 7.16 8.43 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 66 K 7.00 3.58 0.00 1.72 1.67 0.00 1.44 0.00 0.00 1.53 0.00 0.00 2.94 0.00 0.00 2.58 0.00 0.00 0.00 0.00 1.21 1.17 7.81 67 I 7.54 4.04 1.19 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.25 -0.01 0.00 0.00 68 R 8.00 4.36 0.00 1.72 1.84 0.00 3.30 0.00 0.00 3.19 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.52 0.00 69 F 8.32 4.72 0.00 3.12 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 70 T 8.88 4.34 4.34 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 1.28 0.00 0.00 71 E 8.81 4.03 0.00 2.29 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 0.00 2.45 2.48 0.00 72 Y 8.04 4.30 0.00 2.99 3.02 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 73 Q 7.99 3.72 0.00 2.47 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.58 0.00 0.00 0.00 0.00 0.00 2.31 2.49 0.00 74 E 8.64 3.88 0.00 2.19 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 0.00 2.55 2.76 0.00 75 E 8.09 3.94 0.00 2.14 2.21 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 2.35 2.40 0.00 76 L 7.76 3.88 0.00 1.61 1.49 0.13 0.54 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 77 I 7.45 3.53 1.73 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.19 0.54 0.00 0.00 78 R 8.26 4.06 0.00 2.00 2.12 0.00 3.16 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.75 0.00 79 N 7.98 4.36 0.00 2.91 2.86 0.00 0.00 7.08 7.47 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 80 L 7.66 4.05 0.00 1.74 1.68 0.82 0.64 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 81 S 6.96 4.51 0.00 4.08 3.92 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 *92 L 8.07 3.83 0.00 1.64 1.66 0.97 0.90 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 93 Y 8.44 3.35 0.00 3.22 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 94 R 7.97 4.16 0.00 1.60 1.79 0.00 3.14 0.00 0.00 3.11 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.49 0.00 95 A 6.40 4.03 1.05 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 96 D 7.56 4.51 0.00 2.72 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 97 Y 8.52 4.07 0.00 2.95 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 98 G 8.17 3.71 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 0.00 99 D 7.90 4.43 0.00 2.73 2.46 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 0.00 100 K 8.70 4.36 0.00 2.05 2.09 0.00 1.58 0.00 0.00 1.87 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.50 1.46 7.81 101 S 8.61 4.24 0.00 3.93 4.06 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 0.00 102 Q 7.40 3.93 0.00 1.76 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.11 1.16 0.00 103 F 7.74 4.44 0.00 3.18 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 * Residues marked with a * may have inaccurate shift predictions.