NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.4862 8.3349 115.4148 57.7001 64.3953 173.6933 5 K 3.8844 8.7309 122.6215 59.1979 32.4219 176.9706 6 K 4.0797 8.4301 118.2619 59.8088 33.0321 180.4453 7 E 3.9144 7.9316 118.4633 56.3378 29.0976 178.8149 *9 I 4.1660 7.9537 119.3643 60.9619 39.4264 178.1725 10 L 3.8748 8.0113 120.1025 57.7053 41.3190 179.7259 11 R 3.9183 8.2964 118.2837 59.7667 30.0787 179.2970 12 T 3.9383 7.9601 114.6478 66.5466 68.4590 176.4491 13 A 4.0650 8.0639 122.8417 55.0205 18.3979 179.7935 14 I 3.6946 7.9543 118.5491 64.6529 37.1854 178.4393 15 D 4.3409 8.1752 119.8455 57.2909 40.5508 177.9373 16 Y 4.1169 8.2178 120.4234 60.9201 38.5522 178.5317 17 I 3.9216 7.9479 112.7481 63.6755 37.8274 177.8303 18 G 3.7501 7.7078 106.8013 47.8261 0.0000 174.8883 19 E 3.7920 7.8160 120.4411 56.4636 29.8321 176.5543 20 Y 4.1729 7.5897 112.5503 57.1117 38.7371 176.8814 21 S 4.5825 8.6373 119.5295 58.1931 66.2948 177.7858 22 L 4.0302 8.2679 120.6700 57.8453 41.3703 179.5815 23 E 4.1567 7.7959 114.5957 58.2390 29.6351 177.4461 24 T 4.4197 7.5196 107.9622 60.9818 69.2925 173.6544 25 L 3.8670 7.7602 125.3038 54.7207 41.8948 175.9530 26 S 4.6412 8.0164 119.9382 55.5194 66.4600 174.6378 27 Y 4.3173 8.4221 118.6432 61.2364 37.2015 178.7746 28 D 4.2899 8.0349 118.7359 57.4078 41.5660 178.3684 29 S 4.0317 8.2919 115.0855 61.1506 62.7383 175.9438 30 L 3.9262 8.2557 123.8618 57.1691 41.5312 178.7045 31 A 4.0660 7.7128 120.5455 55.8627 18.6034 178.4404 32 E 3.7045 8.1107 115.6079 59.6419 29.1925 179.0307 33 A 4.0739 7.7773 124.7821 55.2983 19.0176 178.6074 34 T 4.3150 7.9684 104.1909 61.0689 69.8037 176.6182 35 G 4.0498 8.7431 111.3151 45.8441 0.0000 174.2897 36 L 4.2390 7.2353 118.8519 54.2009 42.4134 177.5538 37 S 4.4042 8.2963 115.5186 57.7739 65.0464 174.9524 38 K 3.8131 8.6272 123.4596 60.2020 31.7245 179.1144 39 S 4.1547 8.0406 114.7511 61.4816 62.8961 176.7043 40 G 3.6188 8.3022 108.5740 47.5053 0.0000 175.3141 41 L 4.1511 7.9530 122.6439 58.4508 41.9899 179.3719 42 I 4.1139 7.3163 120.8016 63.5881 36.6708 177.5425 43 Y 3.9928 7.8514 120.1487 61.2777 38.6017 177.9778 44 H 4.1658 7.7459 114.8572 56.9002 29.4491 175.3655 45 F 4.6927 8.3932 121.0206 55.0272 39.9317 173.8357 46 P 4.7824 0.0000 0.0000 63.4475 32.0237 177.2950 47 S 4.9751 7.8138 112.2922 55.3995 67.4612 174.6389 48 R 3.6276 8.6438 122.0366 59.8554 29.8401 177.7560 49 H 4.1466 8.4817 117.2971 59.6274 29.6187 176.5200 50 A 4.1284 8.1209 122.1375 55.1318 17.9678 179.3889 51 L 3.3243 7.5508 117.2516 58.1632 42.2505 178.9004 52 L 3.9093 7.7351 117.7124 57.4927 41.7611 178.7957 53 L 4.3497 8.5706 120.8382 58.1604 42.0050 179.0679 54 G 3.8131 8.1617 104.1121 46.8695 0.0000 174.2556 *56 H 4.6826 8.0049 118.4332 55.7596 30.9261 175.6051 57 E 3.7228 8.2327 118.7979 59.0081 29.1080 178.9834 58 L 3.8678 8.1720 120.7595 58.3152 42.2068 179.0395 59 L 3.9743 7.7888 118.0063 57.6767 41.6328 179.2918 60 A 3.3826 7.4244 120.6426 54.8894 18.1890 179.3190 61 D 4.2484 8.0078 117.3482 57.8646 40.9894 178.5495 62 D 4.5114 8.3501 119.5943 57.4520 40.6612 179.3180 63 W 4.1366 8.2005 128.5218 60.4887 30.6014 177.6295 64 D 4.1986 8.0904 116.7885 57.5602 40.8379 177.6660 65 K 4.0084 8.6111 120.7642 59.2816 32.0107 178.4178 66 E 4.1388 8.3954 120.5067 58.6874 29.5146 178.5222 67 L 4.3197 7.0800 118.1152 55.3347 40.9447 176.6399 68 R 4.3706 8.1066 121.5098 58.3605 31.7535 177.0313 69 D 4.6447 8.0991 112.5290 55.2254 40.9341 175.6874 70 I 4.3814 7.4624 116.9493 60.8592 39.8785 174.9622 71 T 4.7309 7.8481 109.6132 59.6169 69.6006 173.9853 72 R 4.5000 8.7047 125.5919 55.9266 30.2649 176.2759 73 D 4.7476 8.4165 116.9674 51.6155 41.5951 172.8198 74 P 4.3531 0.0000 0.0000 64.5108 31.5627 177.7204 75 E 3.7760 7.6778 119.0625 58.6400 29.6169 176.6462 76 D 4.4616 8.4347 114.7460 52.6398 40.8060 176.2745 77 P 4.2683 0.0000 0.0000 65.9548 30.8260 178.5275 78 L 4.0648 7.8396 118.5902 57.6005 41.5806 178.5487 79 E 4.0822 8.3317 119.3347 58.9160 29.4880 178.9415 80 R 4.4036 8.0460 117.8589 59.4677 30.1750 178.5143 81 L 4.0089 8.1825 120.0211 58.2244 42.1196 178.9436 82 R 3.9266 8.2210 118.5484 59.3398 29.9952 178.4126 83 A 4.0417 8.3326 120.9425 54.8288 18.3034 179.7925 84 V 3.6206 7.7921 116.4289 66.1483 31.7166 178.3576 85 V 3.5638 7.6186 117.7353 65.9096 31.4381 178.1222 86 V 3.5364 7.6575 117.8338 66.2648 31.4671 177.9709 87 T 3.8715 7.9174 109.4741 64.8517 68.2022 176.2745 88 L 3.6197 7.9464 120.7302 57.2899 41.7483 178.9665 89 A 4.2020 8.4618 120.0752 54.3581 18.4594 177.9626 90 E 4.6530 8.6141 112.1577 55.9046 31.2940 175.8376 91 N 5.0343 8.0927 117.9067 51.6768 37.6136 174.7994 92 V 4.2733 7.6377 117.2414 61.1147 34.7985 174.1038 93 S 4.9622 9.3721 120.8755 57.1993 63.9417 176.0103 94 R 2.8298 8.4282 115.1387 58.6823 29.7277 176.8231 95 P 4.1523 0.0000 0.0000 65.8542 31.3384 178.3948 96 E 4.1651 8.1869 116.6831 59.1099 29.2901 179.1541 97 L 3.9610 7.6020 119.9865 58.1174 42.2634 178.5468 98 L 3.8803 7.8323 119.2441 58.2846 41.6715 179.8502 99 L 4.0387 8.1410 118.4171 57.4573 41.3349 179.4827 100 L 3.5424 7.6042 118.3276 57.6552 41.5949 179.1567 101 I 3.8205 7.6654 118.7568 64.5889 37.4397 177.7981 102 D 4.5017 8.1918 117.7640 56.3931 40.8700 177.8259 103 A 4.2446 8.0077 122.0965 54.9627 18.1870 177.5646 104 P 4.3332 0.0000 0.0000 65.8825 31.0721 177.8714 105 S 4.3967 8.1621 112.3096 59.3517 63.6834 173.5139 106 H 4.5497 7.8101 122.0888 53.1959 33.2307 172.0483 107 P 4.2157 0.0000 0.0000 66.0041 31.2474 178.3233 108 D 4.4991 8.2742 116.9784 57.6440 40.4283 179.1669 109 F 4.4733 7.6664 117.0235 60.6827 39.2930 177.1087 110 L 4.3289 8.2711 118.2271 58.3645 41.3319 179.1730 111 N 4.3859 8.7951 116.6848 56.6600 38.6172 176.7128 112 A 3.9680 7.9381 120.9546 54.1628 18.7655 178.6407 113 W 4.5524 8.1556 115.8554 57.0202 29.4628 178.2561 114 R 3.9857 7.5935 119.4215 60.3621 29.5989 177.7737 115 T 3.9037 8.0058 112.7395 67.4047 68.7510 175.7265 116 V 3.8542 7.8146 118.8041 66.3874 31.5692 177.6356 117 N 4.4774 8.4447 114.1155 54.0903 39.0466 175.2776 118 H 4.4795 7.7562 113.8725 57.2185 31.6457 172.2054 119 Q 4.8136 8.0029 133.2050 55.7830 26.5804 174.1169 120 W 4.5303 7.5990 115.2418 56.3514 30.9660 175.5372 121 I 4.2338 7.5680 119.6493 59.0743 37.5202 173.9083 122 P 4.4537 0.0000 0.0000 62.7456 31.8337 174.9254 123 D 4.8519 8.3857 119.3163 52.1798 40.6643 176.9064 124 T 3.5813 8.2986 113.1616 62.7540 69.2794 173.8539 125 D 4.7041 7.6231 122.4152 56.3517 39.9390 175.2680 126 D 4.7856 8.8415 123.1045 53.8567 38.3831 176.6355 127 L 3.8784 7.9896 124.0111 58.2008 42.1281 178.8963 128 E 4.0105 8.2757 118.0767 58.5823 29.4638 176.8342 129 N 4.7778 8.0581 112.5941 52.8520 39.9078 174.7817 130 D 4.7428 7.5738 117.3276 51.6930 41.6462 175.3688 131 A 4.0134 8.5625 128.2452 55.5846 18.7113 178.1610 132 H 4.2846 8.2813 115.8691 59.2851 29.9500 177.2914 133 K 3.9934 8.2358 120.9065 59.2803 31.8571 178.5650 134 R 4.1820 8.1486 117.3690 57.9040 30.0289 178.3279 135 A 4.1467 7.9343 121.4955 54.5055 18.7638 179.9578 136 V 3.6805 7.5918 117.3573 65.1747 31.7539 177.9522 137 Y 3.7680 7.9387 120.2490 59.9072 38.4589 177.6374 138 L 3.9882 7.7894 121.7401 57.9718 42.0531 179.1649 139 V 3.5052 7.4028 116.6744 66.0273 31.5812 177.4387 140 Q 3.8042 7.9122 119.3966 59.5204 28.7175 179.2604 141 L 3.9350 8.1433 119.7268 57.7046 41.6785 179.3551 142 A 4.0079 8.3358 120.8062 54.8542 18.1637 179.5987 143 A 3.9263 8.2843 119.6011 55.6451 18.5858 179.4001 144 D 4.5379 8.3018 117.5187 57.6288 40.8651 179.5664 145 G 3.6675 8.2017 106.0402 47.9928 0.0000 175.8366 146 L 4.0460 7.8070 120.5997 56.9792 41.6954 178.7867 147 F 4.6977 8.7924 120.5232 61.8457 39.5521 177.3392 148 V 3.6291 8.1316 110.7570 63.2398 31.6383 178.0307 149 H 3.7171 7.8741 118.8718 59.5033 29.8565 176.2295 150 D 4.2840 7.3571 116.7500 55.8988 40.8557 176.6223 151 Y 4.6311 7.2735 116.0365 57.9241 38.6160 176.0243 152 I 4.4076 7.4649 110.5984 60.2180 39.0955 174.7488 153 H 4.8875 7.5502 118.4965 53.9773 30.7773 174.8002 154 D 4.4660 8.5889 124.7411 52.1742 38.7614 172.8204 155 D 4.4271 7.4110 115.0276 53.1888 43.4888 175.4838 156 V 4.1224 8.3028 127.3237 61.4201 32.5056 175.8167 157 L 4.1247 8.5671 127.8789 54.5818 42.2440 177.8845 158 S 4.4410 8.3338 117.3774 57.6150 65.3607 175.3638 159 K 3.9591 8.6031 122.6509 60.2283 32.0168 179.2847 160 S 4.0480 7.9307 114.7636 61.3129 62.9177 176.2348 161 K 3.8235 7.4981 122.0392 58.7892 31.9371 178.9069 162 R 3.9837 8.0967 117.7885 59.5679 30.3591 178.1718 163 Q 4.1696 8.3071 117.7121 58.7686 28.6674 179.2313 164 A 3.9294 7.7231 118.5016 52.6483 18.0930 178.8634 *166 L 4.1333 7.8551 124.0346 56.7321 43.8332 178.6657 167 E 3.9808 8.0722 117.7687 59.7524 29.2352 179.1746 168 T 4.1829 7.8254 115.4729 67.0947 68.3756 176.5027 169 I 3.7013 7.5999 119.3875 64.4811 37.3806 177.7552 170 L 4.1157 8.3181 118.7546 58.5973 41.7350 178.7173 171 E 3.8885 9.5144 118.6781 59.6797 29.1581 179.8473 172 L 3.8929 7.8785 121.3832 56.6054 42.1531 178.3737 173 I 3.6982 7.2242 120.0255 60.9060 37.5666 174.2198 174 P 4.4538 0.0000 0.0000 63.1344 31.1232 175.8981 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 S 8.33 4.49 0.00 4.00 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 5 K 8.73 3.88 0.00 1.74 1.81 0.00 1.83 0.00 0.00 1.76 0.00 0.00 2.96 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.45 1.53 7.81 6 K 8.43 4.08 0.00 1.81 1.97 0.00 1.58 0.00 0.00 1.54 0.00 0.00 2.67 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.03 1.28 7.81 7 E 7.93 3.91 0.00 1.98 1.93 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 2.33 2.31 0.00 *9 I 7.95 4.17 2.32 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.96 1.05 0.00 0.00 10 L 8.01 3.87 0.00 1.87 1.65 1.01 0.44 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 11 R 8.30 3.92 0.00 1.82 1.99 0.00 3.29 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.83 0.00 12 T 7.96 3.94 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 1.28 0.00 0.00 13 A 8.06 4.06 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 14 I 7.95 3.69 2.02 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.95 0.90 0.00 0.00 15 D 8.18 4.34 0.00 2.78 2.72 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 16 Y 8.22 4.12 0.00 3.28 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 17 I 7.95 3.92 1.90 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.68 1.05 0.00 0.00 18 G 7.71 3.75 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 0.00 0.00 0.00 19 E 7.82 3.79 0.00 1.68 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 1.47 1.86 0.00 20 Y 7.59 4.17 0.00 2.49 2.49 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 0.00 0.00 0.00 0.00 21 S 8.64 4.58 0.00 3.95 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 22 L 8.27 4.03 0.00 1.73 1.76 0.94 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 23 E 7.80 4.16 0.00 2.21 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 0.00 2.33 2.27 0.00 24 T 7.52 4.42 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 1.25 0.00 0.00 25 L 7.76 3.87 0.00 1.70 1.78 0.55 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 26 S 8.02 4.64 0.00 3.90 3.81 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 27 Y 8.42 4.32 0.00 3.01 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 28 D 8.03 4.29 0.00 2.73 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 29 S 8.29 4.03 0.00 3.88 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 30 L 8.26 3.93 0.00 1.52 1.71 0.83 0.80 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 31 A 7.71 4.07 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 32 E 8.11 3.70 0.00 2.12 1.93 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 2.34 2.49 0.00 33 A 7.78 4.07 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 0.00 0.00 0.00 0.00 0.00 34 T 7.97 4.31 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 1.32 0.00 0.00 35 G 8.74 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 36 L 7.24 4.24 0.00 1.65 1.67 1.03 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 37 S 8.30 4.40 0.00 4.04 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 38 K 8.63 3.81 0.00 1.84 1.84 0.00 1.94 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.45 1.59 7.81 39 S 8.04 4.15 0.00 3.88 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 40 G 8.30 3.62 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 0.00 41 L 7.95 4.15 0.00 2.17 1.81 1.07 1.17 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 42 I 7.32 4.11 1.78 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 1.29 0.77 0.00 0.00 43 Y 7.85 3.99 0.00 2.90 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 44 H 7.75 4.17 0.00 3.22 2.73 0.00 5.65 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 F 8.39 4.69 0.00 3.25 3.10 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 46 P 0.00 4.78 0.00 2.05 2.05 0.00 3.76 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.88 0.00 47 S 7.81 4.98 0.00 4.08 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 48 R 8.64 3.63 0.00 1.79 1.97 0.00 3.11 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 1.59 1.40 0.00 49 H 8.48 4.15 0.00 3.33 3.37 0.00 5.93 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 A 8.12 4.13 1.57 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 0.00 0.00 51 L 7.55 3.32 0.00 1.52 1.72 0.24 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 52 L 7.74 3.91 0.00 1.59 1.22 0.77 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 53 L 8.57 4.35 0.00 1.91 1.89 1.12 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 72 R 8.70 4.50 0.00 1.81 1.97 0.00 3.22 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.62 0.00 73 D 8.42 4.75 0.00 2.61 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 74 P 0.00 4.35 0.00 2.20 2.25 0.00 3.88 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.02 0.00 75 E 7.68 3.78 0.00 1.91 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 0.00 2.32 2.26 0.00 76 D 8.43 4.46 0.00 2.96 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 77 P 0.00 4.27 0.00 2.30 2.38 0.00 3.69 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.09 0.00 78 L 7.84 4.06 0.00 1.79 1.79 0.98 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 79 E 8.33 4.08 0.00 2.34 2.14 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 2.35 2.53 0.00 80 R 8.05 4.40 0.00 2.13 2.16 0.00 3.03 0.00 0.00 2.84 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.66 0.00 81 L 8.18 4.01 0.00 1.94 1.92 0.93 0.78 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 82 R 8.22 3.93 0.00 2.15 2.10 0.00 3.17 0.00 0.00 3.20 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 83 A 8.33 4.04 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 84 V 7.79 3.62 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 1.19 0.00 0.00 1.19 0.00 0.00 85 V 7.62 3.56 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 0.95 0.00 0.00 1.02 0.00 0.00 86 V 7.66 3.54 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 0.91 0.00 0.00 0.93 0.00 0.00 87 T 7.92 3.87 4.08 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 1.25 0.00 0.00 88 L 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0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.07 0.00 105 S 8.16 4.40 0.00 4.17 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 0.00 106 H 7.81 4.55 0.00 2.56 1.69 0.00 5.60 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 P 0.00 4.22 0.00 2.07 2.03 0.00 2.89 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.07 0.00 108 D 8.27 4.50 0.00 2.60 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 0.00 109 F 7.67 4.47 0.00 3.35 2.72 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 0.00 110 L 8.27 4.33 0.00 1.90 1.84 1.07 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 111 N 8.80 4.39 0.00 2.76 3.07 0.00 0.00 7.17 7.87 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 0.00 112 A 7.94 3.97 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 0.00 113 W 8.16 4.55 0.00 3.46 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 0.00 114 R 7.59 3.99 0.00 2.03 2.14 0.00 3.47 0.00 0.00 3.26 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.79 0.00 115 T 8.01 3.90 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 1.27 0.00 0.00 116 V 7.81 3.85 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 0.52 0.00 0.00 0.98 0.00 0.00 117 N 8.44 4.48 0.00 2.80 2.56 0.00 0.00 7.03 8.13 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 0.00 118 H 7.76 4.48 0.00 3.05 3.19 0.00 5.71 0.00 0.00 0.00 0.00 6.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 Q 8.00 4.81 0.00 2.13 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.84 0.00 0.00 0.00 0.00 0.00 1.57 1.91 0.00 120 W 7.60 4.53 0.00 3.22 3.20 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 0.00 121 I 7.57 4.23 1.98 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.74 0.98 0.00 0.00 122 P 0.00 4.45 0.00 2.28 2.12 0.00 3.70 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.13 0.00 123 D 8.39 4.85 0.00 3.09 2.68 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 0.00 0.00 0.00 0.00 124 T 8.30 3.58 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 1.04 0.00 0.00 125 D 7.62 4.70 0.00 2.65 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 0.00 126 D 8.84 4.79 0.00 2.83 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 L 7.99 3.88 0.00 1.68 1.61 0.55 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 128 E 8.28 4.01 0.00 1.92 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 2.28 2.40 0.00 129 N 8.06 4.78 0.00 2.74 2.80 0.00 0.00 6.79 8.22 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 0.00 130 D 7.57 4.74 0.00 2.73 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 0.00 131 A 8.56 4.01 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 0.00 132 H 8.28 4.28 0.00 3.27 3.50 0.00 5.88 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 0.00 133 K 8.24 3.99 0.00 1.88 1.87 0.00 1.69 0.00 0.00 1.64 0.00 0.00 3.00 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.52 1.50 7.81 134 R 8.15 4.18 0.00 2.11 1.99 0.00 3.18 0.00 0.00 3.17 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.89 0.00 135 A 7.93 4.15 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 0.00 136 V 7.59 3.68 2.06 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 0.87 0.00 0.00 0.98 0.00 0.00 137 Y 7.94 3.77 0.00 3.25 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 0.00 138 L 7.79 3.99 0.00 1.97 1.87 0.93 0.85 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 0.00 139 V 7.40 3.51 2.25 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 1.02 0.00 0.00 0.98 0.00 0.00 140 Q 7.91 3.80 0.00 1.86 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.59 0.00 0.00 0.00 0.00 0.00 1.69 2.05 0.00 141 L 8.14 3.93 0.00 1.87 1.70 1.02 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 142 A 8.34 4.01 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 0.00 143 A 8.28 3.93 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 0.00 144 D 8.30 4.54 0.00 2.92 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 0.00 145 G 8.20 3.67 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 0.00 0.00 0.00 146 L 7.81 4.05 0.00 1.77 1.78 0.91 0.72 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 0.00 147 F 8.79 4.70 0.00 2.90 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 0.00 148 V 8.13 3.63 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 0.57 0.00 0.00 0.97 0.00 0.00 149 H 7.87 3.72 0.00 3.33 3.19 0.00 5.78 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 0.00 150 D 7.36 4.28 0.00 1.73 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 0.00 0.00 0.00 0.00 151 Y 7.27 4.63 0.00 2.85 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 0.00 152 I 7.46 4.41 1.79 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.31 0.85 0.00 0.00 153 H 7.55 4.89 0.00 2.94 3.11 0.00 5.67 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 0.00 154 D 8.59 4.47 0.00 2.60 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 0.00 155 D 7.41 4.43 0.00 2.62 2.51 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 0.00 156 V 8.30 4.12 2.04 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 0.82 0.00 0.00 0.86 0.00 0.00 157 L 8.57 4.12 0.00 1.61 1.52 0.74 0.74 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 0.00 158 S 8.33 4.44 0.00 4.02 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 0.00 159 K 8.60 3.96 0.00 1.95 2.11 0.00 1.51 0.00 0.00 1.85 0.00 0.00 2.96 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.48 1.44 7.81 160 S 7.93 4.05 0.00 4.05 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 0.00 161 K 7.50 3.82 0.00 1.65 1.89 0.00 1.70 0.00 0.00 1.61 0.00 0.00 2.95 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.46 1.58 7.81 162 R 8.10 3.98 0.00 1.72 1.93 0.00 3.24 0.00 0.00 3.45 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 163 Q 8.31 4.17 0.00 2.35 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.85 0.00 0.00 0.00 0.00 0.00 2.36 2.51 0.00 164 A 7.72 3.93 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 *166 L 7.86 4.13 0.00 1.89 1.87 0.91 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 167 E 8.07 3.98 0.00 2.22 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 2.33 2.59 0.00 168 T 7.83 4.18 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 0.00 169 I 7.60 3.70 2.00 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 1.64 0.47 0.91 0.00 0.00 170 L 8.32 4.12 0.00 1.81 1.76 0.92 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 171 E 9.51 3.89 0.00 2.10 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 2.34 2.56 0.00 172 L 7.88 3.89 0.00 1.83 1.74 0.93 1.10 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 0.00 173 I 7.22 3.70 2.07 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 1.32 0.36 0.94 0.00 0.00 174 P 0.00 4.45 0.00 2.13 2.16 0.00 3.73 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 2.04 2.12 0.00 * Residues marked with a * may have inaccurate shift predictions.