NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 M 4.4686 8.2893 120.3322 54.9545 33.5952 175.5888 4 S 4.2662 8.2877 117.5162 57.7084 65.3025 173.8002 5 D 4.4076 9.3627 122.9012 57.5389 40.8868 180.3030 6 L 4.1096 7.8945 119.1432 57.6640 41.6346 179.5419 7 V 3.7329 7.6344 117.1539 66.1439 31.2635 178.1625 8 T 3.8850 7.8567 114.6196 66.5016 68.6381 175.9850 9 K 4.0380 8.1285 121.3646 59.5283 32.2491 178.2783 10 F 4.1856 8.4041 120.8345 61.6391 39.1286 176.8961 11 E 3.9459 8.7015 117.6916 57.7519 29.3117 178.5491 12 S 4.2742 7.6396 113.0668 58.5495 64.1557 174.0912 13 L 4.3598 7.0856 123.8451 53.3879 42.8177 177.5862 14 I 3.5879 8.2101 122.7495 63.9319 37.8846 177.9384 15 I 3.4932 7.5589 113.3304 63.0131 37.6534 177.6996 16 S 3.8734 7.7133 115.9392 60.0371 62.8837 175.4538 17 K 4.4210 7.7337 119.3511 56.0751 32.3175 175.7692 18 Y 4.0744 7.3038 120.7907 56.3598 39.0137 173.2659 19 P 4.1031 0.0000 0.0000 65.4128 31.5554 175.9137 20 V 3.5707 8.0596 114.6246 60.8646 31.4520 170.1264 21 S 4.3382 8.4244 116.1416 56.9366 63.5505 173.8511 22 F 4.8236 8.6143 124.8362 58.3450 39.5251 176.2400 23 T 4.4925 9.1544 114.2681 60.5599 71.7211 176.0970 24 K 4.0316 8.4311 119.5689 59.5407 31.9714 179.2668 25 E 3.9725 8.1369 117.4608 59.5131 29.4394 179.1661 26 Q 3.6637 7.5691 117.4648 58.6391 28.7154 178.4109 27 S 4.1607 8.3024 116.3188 61.9871 62.9784 176.9491 28 A 3.9868 8.5076 123.2466 55.3092 18.0619 179.7553 29 Q 3.8690 8.1999 116.4670 58.8284 28.7691 178.6284 30 A 4.1307 8.5113 122.0733 55.1840 18.4778 179.5086 31 A 4.0241 8.4287 119.9265 55.2425 18.3860 179.8837 32 Q 3.9128 8.0130 117.5615 58.8076 28.6232 178.9006 33 W 4.2080 8.2496 123.5198 59.6955 28.9366 178.9806 34 E 4.1061 8.5315 118.7971 61.3339 28.8656 182.3352 35 S 4.3433 8.1707 115.6714 60.9532 62.8926 176.6167 36 V 3.5518 7.9254 121.9449 65.8157 31.2941 177.9014 37 L 4.0350 8.1706 118.6055 58.0062 41.3249 179.7182 38 K 4.0244 8.2302 117.4605 59.2133 32.0939 178.7084 39 S 4.4936 8.0369 111.8214 57.7974 63.5584 174.1670 40 G 3.8849 8.1665 112.9295 48.1208 0.0000 174.7689 41 Q 4.7726 8.1214 115.3826 54.3256 29.4415 179.7676 42 I 4.0751 8.0162 122.6454 65.4575 37.8965 178.2782 43 Q 3.9895 8.4031 120.7897 58.8107 28.6735 176.6397 44 P 4.4518 0.0000 0.0000 65.2040 31.3839 176.7052 45 H 4.8106 8.1100 115.6726 55.8040 28.7717 176.7051 46 L 4.0778 7.9176 123.8421 57.9335 41.4528 178.8963 47 D 4.4835 8.2891 118.3977 57.5758 40.7450 178.4671 48 Q 4.0079 8.2063 119.3109 59.2662 29.0371 177.9438 49 L 3.9769 8.5240 121.5799 58.3490 42.0620 178.5290 50 N 4.3509 8.6409 117.3033 56.4807 38.5970 176.7073 51 L 3.9379 7.9356 121.9461 57.9406 42.3441 178.8788 52 V 3.5331 8.0631 118.5457 66.2375 31.2931 177.8773 53 L 4.3420 7.7002 117.3982 55.8647 41.5159 178.7825 54 R 3.6749 7.5157 118.9071 58.8951 30.0965 176.6687 55 D 4.7576 7.2958 114.4664 53.9639 42.1535 176.0081 56 N 4.9608 7.7974 116.9400 51.2930 41.9346 175.4139 57 T 3.4707 8.6006 119.8181 65.9513 68.8331 174.2130 58 F 5.1066 7.2717 117.6110 55.0469 42.4967 176.2570 59 I 3.4036 9.2186 123.4257 64.1831 36.7456 177.9542 60 V 4.1906 7.6591 117.0877 62.5379 31.4831 175.0299 61 S 3.7797 7.9296 111.5945 59.5393 60.2614 171.4298 62 T 4.6626 7.8470 108.5084 59.7090 71.0268 174.3514 63 L 3.8955 8.1139 121.1837 56.8086 41.8127 176.9872 64 Y 4.5564 6.9821 113.6557 54.7463 41.7271 173.2784 65 P 3.9930 0.0000 0.0000 62.9894 32.1791 176.2118 66 T 4.8336 8.6077 111.2550 59.2880 72.9223 175.1233 67 S 3.7182 8.6085 115.2684 61.7243 62.3502 176.8041 68 T 3.8993 7.5793 118.2357 66.6936 68.1660 176.1798 69 D 4.6485 8.0240 120.3018 57.4508 40.8992 178.9632 70 V 3.4883 7.3253 118.1077 66.3378 31.2208 177.8992 71 H 4.3437 8.4740 116.4084 58.9043 28.5655 178.0733 72 V 3.6931 8.3118 120.5217 65.8618 31.2733 177.7256 73 F 4.2453 8.7701 120.6715 61.4474 38.9369 176.6194 74 E 3.7029 8.1160 117.8015 58.9577 29.2165 178.3367 75 V 3.8883 7.3593 117.3333 64.9605 31.8810 177.8546 76 A 4.0005 8.3849 121.1115 55.0098 18.1504 178.7960 77 L 3.6954 7.8237 119.3860 57.9977 42.0520 177.3915 78 P 4.1496 0.0000 0.0000 65.7255 31.0713 178.0250 79 L 3.8607 7.5292 119.4179 58.1530 42.0572 179.1479 80 I 3.5851 7.9682 120.0490 64.1558 37.0240 178.3244 81 K 4.0380 8.2584 120.6612 59.6025 31.9348 178.5610 82 D 4.3982 8.0797 119.0573 56.9021 40.5963 178.6078 83 L 3.9658 7.8524 118.9296 57.7950 41.8793 179.3899 84 V 3.6182 8.2350 118.1954 66.0788 31.2776 177.9874 85 A 4.0979 7.9400 119.3110 54.2646 18.1865 178.7042 86 S 4.6167 7.3807 109.8696 57.2569 63.7700 174.1398 87 S 4.2537 7.2783 117.5024 58.2282 62.5691 174.6535 88 K 4.0243 8.5859 126.9801 59.1716 32.3860 177.2467 89 D 4.4027 7.8426 118.2894 52.0938 42.8555 175.5818 90 V 3.3908 8.2210 128.4503 64.4126 31.3653 177.9299 91 K 4.0601 8.0337 120.0295 59.4032 32.0085 178.7625 92 S 4.1960 8.2352 115.8436 61.0036 62.6396 176.7504 93 T 3.8655 7.5959 119.0690 66.6144 67.9776 176.2731 94 Y 4.5421 7.6686 118.0206 61.5293 37.8462 178.7326 95 T 4.0368 8.3267 110.6381 64.9286 68.5645 176.4607 96 T 3.9184 7.3943 117.2655 64.9427 68.7671 174.4338 97 Y 5.0257 7.5248 118.8749 56.8691 39.4137 177.8958 98 R 3.9323 8.3814 121.2125 59.8661 30.1093 177.7646 99 H 4.4782 7.9091 114.8464 58.3070 29.1935 177.4863 100 I 3.8778 7.8751 121.1750 64.5608 36.9088 178.2143 101 L 4.1527 8.4095 119.9055 57.7491 41.5635 179.2641 102 R 3.9496 8.1087 118.7375 59.5897 29.8925 178.3562 103 W 4.3159 8.4337 127.8176 60.3215 30.6498 178.1120 104 I 3.5990 8.7005 120.3562 64.2959 36.1236 177.5917 105 D 4.3503 8.4233 119.1533 57.6199 40.9015 177.8587 106 Y 3.8482 7.8036 119.3418 61.1063 38.8291 177.9808 107 M 3.6846 8.0448 120.2052 58.0671 31.8569 178.8316 108 Q 3.9952 8.0889 118.0965 59.0162 28.7533 178.3484 109 N 4.2761 7.6225 117.5581 55.6779 38.4515 176.9484 110 L 3.6887 7.4939 121.3794 57.8981 42.1235 177.6493 111 L 4.4081 7.8061 115.0106 53.6817 41.7877 176.1646 112 E 3.7406 7.6825 116.6720 56.6951 27.5076 175.3964 113 V 3.6842 7.5724 116.6805 62.9752 32.5516 175.5188 114 S 4.3050 8.4615 120.0797 58.1453 63.1278 175.1447 115 S 4.2207 8.7649 122.2800 61.9281 62.7638 176.9239 116 T 3.9602 7.8817 108.7452 63.7527 68.7246 174.5622 117 D 4.7033 8.0595 120.8028 54.3968 41.8780 177.0896 118 K 4.3375 7.4403 118.8189 55.8197 32.6417 176.3947 119 L 4.1632 8.9479 124.3646 54.2256 42.6226 176.4711 120 E 3.9346 8.8461 126.7343 56.5727 29.8462 175.7399 121 I 4.3147 8.2855 127.3744 59.9019 38.5173 174.8111 122 N 4.7025 8.5572 124.7449 54.2740 40.8898 175.0452 *123 H 4.3550 7.6331 117.9077 54.3743 28.7988 176.1043 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 3 M 8.29 4.47 0.00 2.08 2.11 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.61 0.00 4 S 8.29 4.27 0.00 4.18 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 5 D 9.36 4.41 0.00 2.73 2.78 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 0.00 0.00 0.00 6 L 7.89 4.11 0.00 1.77 1.81 1.05 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 7 V 7.63 3.73 2.29 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 1.24 0.00 0.00 1.06 0.00 0.00 8 T 7.86 3.88 4.42 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 1.23 0.00 0.00 9 K 8.13 4.04 0.00 1.91 2.04 0.00 1.54 0.00 0.00 1.58 0.00 0.00 2.98 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.65 1.53 7.81 10 F 8.40 4.19 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 11 E 8.70 3.95 0.00 2.17 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 2.33 2.40 0.00 12 S 7.64 4.27 0.00 4.01 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 13 L 7.09 4.36 0.00 1.56 1.47 0.94 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 14 I 8.21 3.59 1.79 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 1.40 1.41 0.81 0.00 0.00 15 I 7.56 3.49 1.61 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.53 0.45 0.00 0.00 16 S 7.71 3.87 0.00 3.26 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 17 K 7.73 4.42 0.00 1.84 1.80 0.00 1.72 0.00 0.00 1.55 0.00 0.00 2.84 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.32 1.25 7.81 18 Y 7.30 4.07 0.00 2.84 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 19 P 0.00 4.10 0.00 2.15 2.03 0.00 2.71 0.00 0.00 3.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.67 0.00 20 V 8.06 3.57 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 0.58 0.00 0.00 0.67 0.00 0.00 21 S 8.42 4.34 0.00 4.02 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 22 F 8.61 4.82 0.00 3.04 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 23 T 9.15 4.49 4.40 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 1.26 0.00 0.00 24 K 8.43 4.03 0.00 1.87 1.92 0.00 1.58 0.00 0.00 1.88 0.00 0.00 3.08 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.55 1.58 7.81 25 E 8.14 3.97 0.00 2.12 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 2.34 2.33 0.00 26 Q 7.57 3.66 0.00 2.16 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.75 0.00 0.00 0.00 0.00 0.00 2.34 2.31 0.00 27 S 8.30 4.16 0.00 4.11 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 28 A 8.51 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 29 Q 8.20 3.87 0.00 2.19 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.75 0.00 0.00 0.00 0.00 0.00 2.33 2.65 0.00 30 A 8.51 4.13 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 31 A 8.43 4.02 1.39 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 0.00 0.00 32 Q 8.01 3.91 0.00 2.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.75 0.00 0.00 0.00 0.00 0.00 2.20 2.02 0.00 33 W 8.25 4.21 0.00 3.47 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 34 E 8.53 4.11 0.00 1.98 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 2.25 2.20 0.00 35 S 8.17 4.34 0.00 4.03 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 36 V 7.93 3.55 2.36 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 1.22 0.00 0.00 0.48 0.00 0.00 37 L 8.17 4.04 0.00 1.99 1.76 1.08 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 38 K 8.23 4.02 0.00 1.84 1.89 0.00 1.71 0.00 0.00 1.77 0.00 0.00 3.10 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.49 1.58 7.81 39 S 8.04 4.49 0.00 4.05 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 0.00 40 G 8.17 3.88 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 0.00 0.00 0.00 41 Q 8.12 4.77 0.00 2.04 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.57 6.90 0.00 0.00 0.00 0.00 0.00 2.20 2.16 0.00 42 I 8.02 4.08 1.93 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.75 0.98 0.00 0.00 43 Q 8.40 3.99 0.00 2.13 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.91 0.00 0.00 0.00 0.00 0.00 2.45 2.45 0.00 44 P 0.00 4.45 0.00 2.19 2.16 0.00 3.86 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 2.18 2.07 0.00 45 H 8.11 4.81 0.00 3.56 3.59 0.00 5.81 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 L 7.92 4.08 0.00 1.92 1.80 0.75 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 47 D 8.29 4.48 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 48 Q 8.21 4.01 0.00 2.17 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.89 0.00 0.00 0.00 0.00 0.00 2.57 2.47 0.00 49 L 8.52 3.98 0.00 1.91 1.82 -0.05 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 50 N 8.64 4.35 0.00 3.11 3.07 0.00 0.00 6.88 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 51 L 7.94 3.94 0.00 1.85 1.83 0.91 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 52 V 8.06 3.53 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 0.93 0.00 0.00 1.11 0.00 0.00 53 L 7.70 4.34 0.00 1.54 1.59 0.06 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 54 R 7.52 3.67 0.00 1.71 1.98 0.00 3.16 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.23 0.00 55 D 7.30 4.76 0.00 2.54 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 56 N 7.80 4.96 0.00 2.75 2.69 0.00 0.00 6.89 6.33 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 57 T 8.60 3.47 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 0.11 0.00 0.00 58 F 7.27 5.11 0.00 3.11 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 59 I 9.22 3.40 1.67 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.25 0.00 0.00 60 V 7.66 4.19 2.08 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 0.31 0.00 0.00 0.95 0.00 0.00 61 S 7.93 3.78 0.00 4.08 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 62 T 7.85 4.66 4.31 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 1.56 0.00 0.00 63 L 8.11 3.90 0.00 0.88 0.69 0.85 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 64 Y 6.98 4.56 0.00 2.80 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 65 P 0.00 3.99 0.00 1.96 1.71 0.00 3.58 0.00 0.00 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.55 0.00 66 T 8.61 4.83 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 1.44 0.00 0.00 67 S 8.61 3.72 0.00 3.84 4.18 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 68 T 7.58 3.90 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 1.20 0.00 0.00 69 D 8.02 4.65 0.00 2.76 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 70 V 7.33 3.49 1.81 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 1.01 0.00 0.00 0.02 0.00 0.00 71 H 8.47 4.34 0.00 3.27 3.34 0.00 5.69 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 V 8.31 3.69 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 0.73 0.00 0.00 0.82 0.00 0.00 73 F 8.77 4.25 0.00 2.75 3.19 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 0.00 0.00 0.00 74 E 8.12 3.70 0.00 2.25 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 2.31 2.32 0.00 75 V 7.36 3.89 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 0.98 0.00 0.00 0.95 0.00 0.00 76 A 8.38 4.00 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 0.00 0.00 77 L 7.82 3.70 0.00 0.75 1.13 0.86 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 78 P 0.00 4.15 0.00 2.25 2.24 0.00 3.59 0.00 0.00 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 1.94 0.00 79 L 7.53 3.86 0.00 1.91 1.76 0.89 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 80 I 7.97 3.59 1.93 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 1.35 -0.03 0.95 0.00 0.00 81 K 8.26 4.04 0.00 1.80 2.00 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.49 7.81 82 D 8.08 4.40 0.00 2.97 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 83 L 7.85 3.97 0.00 1.74 1.75 0.92 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 84 V 8.24 3.62 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 1.02 0.00 0.00 1.04 0.00 0.00 85 A 7.94 4.10 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 86 S 7.38 4.62 0.00 4.01 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 87 S 7.28 4.25 0.00 4.00 3.78 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 0.00 0.00 0.00 88 K 8.59 4.02 0.00 1.77 1.85 0.00 1.83 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.36 7.81 89 D 7.84 4.40 0.00 2.67 2.47 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 90 V 8.22 3.39 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 0.80 0.00 0.00 0.30 0.00 0.00 91 K 8.03 4.06 0.00 1.92 2.03 0.00 1.76 0.00 0.00 1.89 0.00 0.00 3.03 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.55 1.59 7.81 92 S 8.24 4.20 0.00 4.08 4.20 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 93 T 7.60 3.87 4.09 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 0.00 0.00 1.35 0.00 0.00 94 Y 7.67 4.54 0.00 3.15 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 95 T 8.33 4.04 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 1.34 0.00 0.00 96 T 7.39 3.92 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 0.44 0.00 0.00 97 Y 7.52 5.03 0.00 3.13 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 98 R 8.38 3.93 0.00 1.56 1.88 0.00 3.09 0.00 0.00 3.32 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.85 0.00 99 H 7.91 4.48 0.00 3.32 3.42 0.00 5.63 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 I 7.88 3.88 2.19 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 1.60 0.63 1.14 0.00 0.00 101 L 8.41 4.15 0.00 1.95 1.80 1.15 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 102 R 8.11 3.95 0.00 1.96 2.24 0.00 3.08 0.00 0.00 3.12 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.72 0.00 103 W 8.43 4.32 0.00 3.41 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 0.00 104 I 8.70 3.60 2.15 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 1.59 1.03 1.06 0.00 0.00 105 D 8.42 4.35 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 0.00 106 Y 7.80 3.85 0.00 3.23 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 0.00 107 M 8.04 3.68 0.00 0.51 0.57 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 1.96 0.00 108 Q 8.09 4.00 0.00 2.39 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.84 0.00 0.00 0.00 0.00 0.00 2.68 2.39 0.00 109 N 7.62 4.28 0.00 2.88 2.74 0.00 0.00 6.49 6.62 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 0.00 110 L 7.49 3.69 0.00 1.31 1.65 0.90 1.39 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 0.00 111 L 7.81 4.41 0.00 1.65 1.67 0.78 1.15 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 0.00 112 E 7.68 3.74 0.00 2.07 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 2.21 2.18 0.00 113 V 7.57 3.68 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 0.76 0.00 0.00 1.15 0.00 0.00 114 S 8.46 4.30 0.00 3.90 3.72 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 0.00 0.00 0.00 115 S 8.76 4.22 0.00 3.92 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 0.00 116 T 7.88 3.96 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 1.21 0.00 0.00 117 D 8.06 4.70 0.00 2.80 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 0.00 118 K 7.44 4.34 0.00 1.86 1.81 0.00 1.70 0.00 0.00 1.63 0.00 0.00 3.12 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.50 1.60 7.81 119 L 8.95 4.16 0.00 1.57 1.61 1.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 120 E 8.85 3.93 0.00 2.01 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 2.38 2.36 0.00 121 I 8.29 4.31 1.85 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.01 0.91 0.00 0.00 122 N 8.56 4.70 0.00 2.30 2.71 0.00 0.00 6.83 8.16 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 *123 H 7.63 4.36 0.00 2.89 2.78 0.00 7.23 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.