NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 D 4.5659 8.3644 120.5235 54.1287 41.8810 173.7982 3 V 3.3185 7.8782 120.2789 63.0613 32.5565 174.8520 4 S 4.7492 8.3662 122.6029 56.9227 65.9006 172.3787 5 F 5.0742 9.6546 126.0399 55.7093 42.3310 173.9323 6 E 5.2595 8.9490 121.5547 54.6670 32.8720 175.3458 7 F 5.0123 8.5316 116.8649 56.8818 42.1043 174.5738 8 E 4.0043 8.5268 122.9578 58.4143 28.8156 175.1879 9 H 4.7182 8.1764 120.4993 56.4656 29.0424 173.2919 10 Y 5.0997 7.6264 117.2134 56.9420 41.5355 174.5483 11 Q 4.8206 8.7460 122.1879 54.3773 32.7816 173.7822 12 V 5.0669 9.2512 127.3428 61.2765 33.7622 174.6133 13 R 5.2771 8.6542 122.5657 54.8718 33.4174 174.1774 14 L 4.2071 8.2250 119.6666 54.4211 42.1656 177.3105 15 I 4.1098 8.4324 123.4963 61.1993 38.8759 175.1037 16 K 4.7726 9.1422 125.9772 53.7660 35.9460 177.4880 17 S 4.1581 8.8746 116.6042 62.2037 62.4530 177.2892 18 S 4.2601 7.9868 114.1418 60.6056 62.9134 174.9492 19 D 4.5757 8.0318 121.9028 54.4623 40.4353 177.5198 20 A 3.9953 7.6166 123.9381 55.4008 18.2671 180.4322 21 V 3.5404 7.6100 115.9327 66.4353 31.7950 178.0587 22 T 3.7944 7.7096 112.4198 65.0503 67.3779 175.8496 23 I 3.3319 7.8945 120.8278 63.5843 37.6145 177.6580 24 A 3.9509 7.1131 120.8414 55.3984 18.3636 178.8466 25 N 4.4307 8.1762 113.7886 56.7396 38.9718 176.6410 26 Y 4.2055 7.9081 120.6830 60.5128 38.7818 177.9995 27 F 4.3390 7.9034 117.6424 58.0096 39.5475 177.6396 *29 R 4.1872 7.9627 120.1721 56.1975 31.7783 176.1217 30 N 4.8965 7.9501 115.2007 53.5175 38.7474 177.4020 31 R 4.1326 7.6598 125.2098 62.3308 29.1287 182.5225 32 H 4.5593 8.2563 117.4294 59.6280 29.0130 177.3535 *33 H 4.4045 8.3564 115.6303 57.0705 28.1583 177.7883 34 L 4.6604 8.1309 117.5172 56.7204 42.4802 178.5285 35 A 4.0414 8.1890 120.8455 55.1471 17.9796 177.9480 36 P 3.9104 0.0000 0.0000 64.1906 31.4377 177.7339 37 W 4.8640 8.1685 116.3637 55.8788 30.4888 175.4919 38 E 4.8919 7.0729 116.5428 53.2994 32.8797 173.7664 39 P 4.2946 0.0000 0.0000 62.0445 31.9732 176.4490 40 K 3.7383 8.4079 121.2820 57.3447 32.3889 175.9819 41 R 4.3701 8.1977 124.0884 53.8341 32.0511 176.0282 42 S 4.4280 8.0603 115.5019 58.1172 64.1360 174.7738 43 H 4.4708 8.9957 119.5401 59.5610 29.6147 176.9359 44 A 3.9578 8.1632 121.9602 55.0401 17.8778 179.0366 45 F 3.7330 7.6825 117.4036 60.3286 39.2959 175.6972 46 F 5.0826 8.1656 115.0469 57.2580 39.5121 175.6477 47 T 4.7923 7.5175 111.9812 59.2536 72.3023 173.2436 48 P 4.5355 0.0000 0.0000 65.8197 31.5989 178.8365 49 E 4.1177 8.3258 116.2421 59.4257 29.6251 179.3418 50 G 3.9205 8.1457 107.9924 46.8578 0.0000 175.7747 51 W 4.0004 8.2516 123.8776 59.5151 29.0484 179.1496 52 K 4.1525 8.2564 124.0734 60.2067 31.1825 181.5117 53 Q 4.0796 7.6043 117.9081 58.7808 28.6971 178.6878 54 R 3.7031 7.5629 119.1773 59.6746 29.9196 178.4993 55 L 4.0448 8.8849 119.6856 57.6530 41.3756 179.3796 56 L 4.0427 7.9340 119.1063 57.8284 41.5211 179.6792 57 Q 4.0275 7.9555 117.6054 58.8108 28.6715 178.6568 58 L 3.8554 7.9399 119.9951 57.8611 41.5659 179.4817 59 V 3.5980 8.2383 118.4418 66.2290 30.7486 177.7391 60 E 3.9337 7.7307 117.4356 59.2002 29.5118 178.7621 61 L 3.9810 7.8524 119.0747 58.0039 41.6417 179.0763 62 H 4.2523 8.6463 119.1136 59.4469 28.4120 178.5650 63 K 3.9958 7.8651 123.5820 58.2205 31.6304 179.8948 *64 H 4.8871 7.8461 113.1536 53.5532 27.9467 176.3448 65 N 4.3825 7.7099 115.2620 55.3949 36.5495 175.3816 66 L 4.3940 7.9633 117.8555 55.7503 42.7720 176.8327 67 A 4.6334 6.6210 116.6871 51.1337 22.1645 176.3559 68 F 4.6672 9.2470 118.7173 56.3665 43.0261 173.4296 69 Y 4.9444 8.9952 126.6107 56.1135 40.1908 174.2328 70 F 5.3605 9.4855 126.7434 56.4624 41.6122 175.6578 71 V 4.8215 8.8134 114.9465 59.6632 35.2229 174.6947 72 V 4.6546 8.4163 123.8237 61.3380 33.4991 174.4999 73 V 4.6559 8.7648 128.3890 61.0093 34.2263 173.9850 74 D 4.7663 8.8473 128.3326 53.4666 41.0753 177.0755 75 K 3.9983 8.6899 127.5866 59.3444 32.3945 178.8342 76 N 4.3268 8.0103 115.4942 55.5126 38.4124 175.6284 77 E 4.4184 8.1107 113.9217 55.4340 30.7968 175.0422 78 H 4.0766 8.0671 117.6734 57.5467 27.0653 175.2898 79 K 4.7700 7.4894 119.7559 53.2124 36.4227 178.1377 80 I 4.2280 7.9479 124.6787 60.7591 37.6779 175.9781 81 I 4.4692 8.4668 118.6768 59.5696 39.3592 174.6906 82 G 4.2119 6.7250 109.0758 46.2990 0.0000 172.4345 83 T 5.2060 8.2238 109.3828 59.9887 72.9678 173.3461 84 V 4.5398 8.8855 122.7897 61.5481 34.9558 173.7334 85 S 4.9894 9.3347 123.7726 56.6687 65.0244 172.0577 86 Y 5.3063 9.4798 126.1920 56.7050 39.7192 175.0847 87 S 4.9076 9.0416 118.7979 56.3039 67.3500 172.8987 88 N 4.3308 8.6523 114.3737 54.6983 36.8174 173.2321 89 I 4.7387 7.9081 117.0983 61.1412 38.4689 176.2788 90 T 4.6781 9.1986 123.5021 61.4921 71.8001 173.2974 91 R 4.6827 8.5146 127.8903 55.4263 32.5616 176.2319 92 F 4.1614 9.0689 128.4503 59.7192 39.5747 173.1644 93 P 3.8841 0.0000 0.0000 62.1820 31.3641 175.4786 94 F 4.2993 8.1434 118.2275 59.0070 40.9667 175.9726 95 H 4.2248 8.4090 116.4438 56.7333 26.7214 173.2363 96 A 5.7744 7.7755 119.2210 49.9418 23.6004 176.5479 97 G 4.5562 8.6113 104.6242 43.7594 0.0000 171.0976 98 H 5.2775 9.6302 120.7650 54.2884 32.0253 173.5786 99 V 4.6165 8.3326 124.7753 59.8843 33.3671 175.2042 100 G 4.2396 8.8687 111.0947 44.6153 0.0000 170.8899 101 Y 5.5788 7.4726 119.4977 55.6935 41.5297 173.8367 102 S 4.9221 8.9743 113.6651 57.3353 67.0386 172.5950 103 L 5.2856 8.3691 121.6281 53.0263 45.3395 175.3051 104 D 4.8409 9.4273 125.8375 54.9215 41.6431 177.8037 105 S 4.2992 9.2439 120.0713 61.0832 63.2574 175.1607 106 E 4.1702 8.6221 119.0587 57.8309 29.4180 176.6873 107 Y 4.4826 7.7677 115.7812 57.4773 38.3131 175.7471 108 Q 4.0421 7.8317 121.1277 57.2653 29.6652 176.2324 109 G 3.9199 8.9121 110.7244 45.7246 0.0000 173.9536 110 K 4.3417 7.8228 116.9287 55.3480 33.0872 177.2281 111 G 3.7799 8.0963 106.7425 46.4275 0.0000 175.8389 112 I 3.5076 6.9371 116.4385 61.6986 36.5450 178.1706 *114 R 3.9566 8.1592 121.9647 56.4612 31.7178 177.7314 115 R 3.5422 7.5919 116.3935 58.9704 29.6865 178.8902 116 A 3.9482 7.8645 120.5899 55.2164 18.3427 179.9458 117 V 3.4117 7.3576 116.2032 65.8813 31.6669 177.4716 118 N 4.1735 8.2120 117.4712 56.7283 38.8476 177.2266 119 V 3.3513 7.4785 120.7131 64.6231 31.3122 178.4814 120 T 3.5330 7.0202 109.6309 64.1920 68.7694 176.5195 121 I 3.5339 7.7787 122.2916 64.1101 37.3394 177.3624 122 D 4.4559 7.7913 118.7524 56.8962 40.9434 178.8298 123 W 4.5113 7.7343 127.9841 57.4298 30.8379 177.9610 *125 F 5.0161 8.0424 116.4641 57.3428 40.4680 177.8296 126 K 3.8885 8.3734 117.9610 59.1950 32.0915 178.4039 127 A 4.0176 7.6327 119.9655 53.6008 17.9366 177.9791 128 Q 4.0802 7.2582 112.2967 54.8371 29.5253 174.8894 129 N 4.7777 7.7907 114.6595 53.1375 37.4866 174.0070 130 L 4.4772 7.3378 115.6108 54.9905 42.8875 177.0701 131 H 4.3898 9.2947 121.9837 58.0292 31.3816 175.0751 132 R 5.0912 7.8720 117.6227 54.9824 33.7472 174.0361 133 I 5.4691 9.1427 125.6784 58.4094 41.6643 173.8823 *135 A 4.3924 8.3129 122.5300 52.1978 19.9578 175.7128 136 A 5.7841 8.7933 121.0290 49.4052 22.4908 175.0965 137 Y 4.9626 8.0540 118.1283 55.0995 42.1261 174.6429 138 I 4.2519 8.3649 121.8728 60.1863 37.9043 175.3979 139 P 4.3460 0.0000 0.0000 65.6428 31.2464 177.4224 140 R 4.3328 8.0061 111.5165 57.0355 30.3384 177.5439 141 N 4.5756 8.7081 122.3190 53.3617 36.1006 175.1404 142 E 4.0043 8.1639 124.2086 60.4739 30.3981 179.1617 143 K 4.0521 7.7435 118.3574 59.5097 32.2054 179.2479 144 S 4.0284 7.9176 112.6792 61.1531 62.1964 175.8725 145 A 2.9327 7.5783 123.4016 54.9231 18.0237 179.8406 146 K 3.8178 7.9784 116.8990 59.2679 31.9117 179.5877 147 V 3.3972 7.4174 118.1325 66.0838 31.4160 178.0056 148 L 3.7011 7.5934 118.1253 57.6954 41.4883 179.4435 149 A 4.0121 8.1910 120.6339 55.2460 18.1227 179.6054 150 A 4.0349 8.0338 117.9179 54.3583 18.4599 178.7624 151 L 4.5234 7.4530 115.3977 54.0724 42.0246 177.1658 152 G 3.9304 7.8690 106.8006 45.9935 0.0000 174.0065 153 F 4.3545 8.3498 118.1739 57.2485 39.7730 174.9381 154 V 4.4347 9.0194 123.3015 60.5834 33.6809 174.7766 155 K 4.5048 8.9126 129.5102 57.3564 31.9283 175.9497 156 E 4.4169 10.1777 126.9417 55.6400 31.1832 176.8649 157 G 3.8522 6.8918 104.9303 45.8259 0.0000 169.6987 158 E 4.8911 8.1917 119.9663 54.5247 33.0129 175.8863 159 A 4.5635 8.7020 129.3961 49.9364 20.4609 176.2430 160 K 4.3030 8.6773 121.4627 57.5348 32.8631 177.6830 161 K 3.9755 8.8578 122.2785 57.9493 30.1097 174.7107 162 Y 4.5016 8.8311 121.9151 59.4899 39.9331 175.2540 163 L 4.9242 7.9351 118.4446 52.8906 45.1963 174.9946 164 Y 4.1603 8.3112 123.2354 56.1715 38.9904 174.8427 165 I 4.2973 7.8339 128.6570 60.4630 40.4433 175.4201 166 N 4.2486 9.7301 124.3180 54.6800 37.1243 174.5301 167 G 3.6863 9.3301 100.9324 45.0409 0.0000 173.0960 168 A 4.2817 6.4150 118.9252 49.7540 23.0628 176.4012 169 W 4.8031 8.6545 120.3803 56.7437 30.1407 175.5802 170 E 4.8146 9.4697 124.6077 54.2332 31.3104 175.4570 171 D 5.1337 8.9547 124.0115 55.5070 42.3490 175.2424 172 H 5.0193 9.0443 117.8631 53.9932 33.5158 172.7707 173 I 4.1096 8.3046 123.8064 61.0527 38.3242 174.8295 174 L 4.9311 8.7059 127.6377 53.6174 43.2782 175.8591 175 T 5.4582 8.9506 113.5235 60.4409 72.4603 172.9541 176 S 5.1860 9.1655 115.6602 57.2598 67.1529 172.6096 177 K 4.6261 8.8980 121.8792 54.5621 34.9278 174.6102 178 I 4.6077 8.2626 127.2605 59.4336 39.9148 174.8581 179 N 3.9836 8.4471 126.4796 52.2479 38.4239 175.4484 180 D 4.4160 8.6601 127.1855 56.7554 41.1830 177.2855 181 D 4.7245 7.8619 117.2658 53.3461 41.0489 176.3614 182 W 4.2944 7.6959 129.4804 57.7835 31.0340 175.1996 183 K 4.0199 7.3777 124.3577 53.2746 33.4552 174.6493 184 P 3.3836 0.0000 0.0000 62.6302 31.1359 176.1052 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 2 D 8.36 4.57 0.00 2.62 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 V 7.88 3.32 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.47 0.00 0.00 4 S 8.37 4.75 0.00 3.68 3.46 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 5 F 9.65 5.07 0.00 2.98 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 6 E 8.95 5.26 0.00 1.82 1.79 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 2.26 2.23 0.00 7 F 8.53 5.01 0.00 3.27 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 8 E 8.53 4.00 0.00 2.42 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 2.34 2.40 0.00 9 H 8.18 4.72 0.00 3.12 3.30 0.00 5.40 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 Y 7.63 5.10 0.00 1.85 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 11 Q 8.75 4.82 0.00 2.01 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.77 0.00 0.00 0.00 0.00 0.00 2.22 2.23 0.00 12 V 9.25 5.07 2.33 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 0.95 0.00 0.00 1.08 0.00 0.00 13 R 8.65 5.28 0.00 1.89 1.95 0.00 3.07 0.00 0.00 3.23 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.47 0.00 14 L 8.23 4.21 0.00 1.37 1.41 0.75 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 15 I 8.43 4.11 2.04 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.80 0.97 0.00 0.00 16 K 9.14 4.77 0.00 1.78 1.63 0.00 1.74 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.34 1.35 7.81 17 S 8.87 4.16 0.00 3.86 3.94 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 18 S 7.99 4.26 0.00 4.00 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 19 D 8.03 4.58 0.00 2.80 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 20 A 7.62 4.00 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 21 V 7.61 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 1.11 0.00 0.00 0.94 0.00 0.00 22 T 7.71 3.79 4.19 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 1.13 0.00 0.00 23 I 7.89 3.33 1.36 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.07 -0.22 0.00 0.00 24 A 7.11 3.95 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 25 N 8.18 4.43 0.00 2.84 2.94 0.00 0.00 7.07 7.34 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 26 Y 7.91 4.21 0.00 3.00 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 27 F 7.90 4.34 0.00 3.29 3.39 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 *29 R 7.96 4.19 0.00 1.97 2.10 0.00 3.27 0.00 0.00 3.26 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.68 0.00 30 N 7.95 4.90 0.00 2.57 2.74 0.00 0.00 7.10 7.58 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 31 R 7.66 4.13 0.00 1.76 1.98 0.00 3.26 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.59 0.00 32 H 8.26 4.56 0.00 3.10 3.41 0.00 5.70 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *33 H 8.36 4.40 0.00 2.93 3.00 0.00 7.19 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 L 8.13 4.66 0.00 2.14 1.94 1.06 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 35 A 8.19 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 36 P 0.00 3.91 0.00 1.06 1.69 0.00 3.85 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 1.86 1.99 0.00 37 W 8.17 4.86 0.00 3.39 3.23 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 38 E 7.07 4.89 0.00 1.91 1.83 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 2.33 2.42 0.00 39 P 0.00 4.29 0.00 1.94 1.93 0.00 3.69 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.05 0.00 40 K 8.41 3.74 0.00 1.68 1.72 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.43 1.51 7.81 41 R 8.20 4.37 0.00 1.60 1.20 0.00 3.24 0.00 0.00 2.97 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.66 0.00 42 S 8.06 4.43 0.00 4.01 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 43 H 9.00 4.47 0.00 3.32 3.43 0.00 5.70 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 44 A 8.16 3.96 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 45 F 7.68 3.73 0.00 2.69 2.43 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 46 F 8.17 5.08 0.00 3.16 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 47 T 7.52 4.79 4.48 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 1.23 0.00 0.00 48 P 0.00 4.54 0.00 2.22 2.18 0.00 3.66 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 2.15 2.19 0.00 49 E 8.33 4.12 0.00 2.17 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 0.00 2.39 2.35 0.00 50 G 8.15 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 0.00 0.00 0.00 51 W 8.25 4.00 0.00 3.34 3.23 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 52 K 8.26 4.15 0.00 1.76 1.85 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.86 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.39 1.39 7.81 53 Q 7.60 4.08 0.00 2.20 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.71 0.00 0.00 0.00 0.00 0.00 2.49 2.47 0.00 54 R 7.56 3.70 0.00 1.57 1.65 0.00 2.21 0.00 0.00 2.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.26 0.00 55 L 8.88 4.04 0.00 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0.00 2.95 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.26 7.81 *64 H 7.85 4.89 0.00 2.94 2.95 0.00 7.32 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 65 N 7.71 4.38 0.00 3.02 3.40 0.00 0.00 6.81 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 66 L 7.96 4.39 0.00 1.70 1.69 0.93 0.67 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 67 A 6.62 4.63 1.18 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 0.00 0.00 68 F 9.25 4.67 0.00 3.40 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 69 Y 9.00 4.94 0.00 3.28 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 F 9.49 5.36 0.00 3.18 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 71 V 8.81 4.82 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 0.88 0.00 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0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.81 0.28 0.00 0.00 81 I 8.47 4.47 1.08 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 1.06 0.38 0.00 0.00 82 G 6.72 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 0.00 0.00 0.00 83 T 8.22 5.21 4.15 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 1.20 0.00 0.00 84 V 8.89 4.54 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 0.74 0.00 0.00 0.87 0.00 0.00 85 S 9.33 4.99 0.00 3.20 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 86 Y 9.48 5.31 0.00 3.40 3.23 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 87 S 9.04 4.91 0.00 3.91 4.07 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 88 N 8.65 4.33 0.00 3.05 2.95 0.00 0.00 6.89 7.82 0.00 0.00 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0.00 4.07 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 0.00 106 E 8.62 4.17 0.00 2.16 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 2.39 2.45 0.00 107 Y 7.77 4.48 0.00 3.15 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 0.00 108 Q 7.83 4.04 0.00 2.19 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.95 0.00 0.00 0.00 0.00 0.00 2.32 2.40 0.00 109 G 8.91 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 0.00 0.00 0.00 110 K 7.82 4.34 0.00 1.88 1.84 0.00 1.82 0.00 0.00 2.00 0.00 0.00 3.06 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.51 1.49 7.81 111 G 8.10 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 0.00 0.00 0.00 112 I 6.94 3.51 1.73 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 0.69 0.44 0.62 0.00 0.00 *114 R 8.16 3.96 0.00 1.69 1.92 0.00 3.08 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.52 0.00 115 R 7.59 3.54 0.00 1.04 0.90 0.00 2.86 0.00 0.00 2.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.48 0.00 116 A 7.86 3.95 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 0.00 117 V 7.36 3.41 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 0.96 0.00 0.00 0.36 0.00 0.00 118 N 8.21 4.17 0.00 2.85 2.72 0.00 0.00 7.00 7.70 0.00 0.00 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 V 7.48 3.35 1.83 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 0.33 0.00 0.00 0.34 0.00 0.00 120 T 7.02 3.53 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 0.11 0.00 0.00 121 I 7.78 3.53 1.82 0.00 0.00 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 1.49 0.40 0.16 0.00 0.00 122 D 7.79 4.46 0.00 2.95 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 W 7.73 4.51 0.00 3.56 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 *125 F 8.04 5.02 0.00 3.27 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 0.00 126 K 8.37 3.89 0.00 1.86 1.86 0.00 1.86 0.00 0.00 1.75 0.00 0.00 2.98 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.50 1.54 7.81 127 A 7.63 4.02 0.48 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 0.00 128 Q 7.26 4.08 0.00 1.67 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.88 6.28 0.00 0.00 0.00 0.00 0.00 1.16 1.16 0.00 129 N 7.79 4.78 0.00 2.71 2.85 0.00 0.00 7.39 7.78 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 0.00 130 L 7.34 4.48 0.00 2.15 1.82 1.09 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 131 H 9.29 4.39 0.00 1.96 3.07 0.00 5.76 0.00 0.00 0.00 0.00 6.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 R 7.87 5.09 0.00 1.80 1.73 0.00 3.22 0.00 0.00 3.44 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.70 0.00 133 I 9.14 5.47 2.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.61 1.31 0.00 0.00 *135 A 8.31 4.39 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 0.00 0.00 0.00 0.00 0.00 136 A 8.79 5.78 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 0.00 137 Y 8.05 4.96 0.00 3.01 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 0.00 138 I 8.36 4.25 2.14 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.09 1.04 0.00 0.00 139 P 0.00 4.35 0.00 2.07 2.14 0.00 3.67 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.99 0.00 140 R 8.01 4.33 0.00 2.05 2.14 0.00 3.07 0.00 0.00 3.18 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 141 N 8.71 4.58 0.00 2.89 2.94 0.00 0.00 7.23 7.23 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 0.00 142 E 8.16 4.00 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 2.31 1.97 0.00 143 K 7.74 4.05 0.00 1.58 1.75 0.00 1.54 0.00 0.00 1.68 0.00 0.00 2.68 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.45 1.39 7.81 144 S 7.92 4.03 0.00 3.78 3.80 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 0.00 145 A 7.58 2.93 1.11 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 0.00 0.00 146 K 7.98 3.82 0.00 1.87 1.78 0.00 1.66 0.00 0.00 1.53 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.40 1.43 7.81 147 V 7.42 3.40 2.01 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 0.55 0.00 0.00 0.76 0.00 0.00 148 L 7.59 3.70 0.00 1.65 1.54 0.79 0.19 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 0.00 149 A 8.19 4.01 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 0.00 150 A 8.03 4.03 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 0.00 151 L 7.45 4.52 0.00 1.80 1.88 0.85 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 152 G 7.87 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 0.00 153 F 8.35 4.35 0.00 3.08 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 0.00 154 V 9.02 4.43 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 0.96 0.00 0.00 0.95 0.00 0.00 155 K 8.91 4.50 0.00 1.89 1.77 0.00 1.84 0.00 0.00 1.73 0.00 0.00 2.93 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.49 7.81 156 E 10.18 4.42 0.00 1.86 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 2.29 2.45 0.00 157 G 6.89 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 0.00 0.00 0.00 158 E 8.19 4.89 0.00 1.85 1.72 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 2.12 2.39 0.00 159 A 8.70 4.56 0.92 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 0.00 0.00 160 K 8.68 4.30 0.00 1.65 1.77 0.00 1.92 0.00 0.00 2.04 0.00 0.00 2.95 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.43 1.41 7.81 161 K 8.86 3.98 0.00 1.71 1.73 0.00 1.64 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.51 1.39 7.81 162 Y 8.83 4.50 0.00 3.07 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 0.00 163 L 7.94 4.92 0.00 1.79 1.54 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 164 Y 8.31 4.16 0.00 1.43 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 0.00 0.00 0.00 0.00 165 I 7.83 4.30 1.76 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 1.17 0.92 0.81 0.00 0.00 166 N 9.73 4.25 0.00 2.76 2.62 0.00 0.00 7.28 7.98 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 0.00 167 G 9.33 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 0.00 168 A 6.42 4.28 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 0.00 169 W 8.65 4.80 0.00 3.28 3.22 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 0.00 0.00 0.00 0.00 170 E 9.47 4.81 0.00 1.98 1.90 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 2.33 2.36 0.00 171 D 8.95 5.13 0.00 2.62 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 0.00 172 H 9.04 5.02 0.00 2.71 2.95 0.00 5.63 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173 I 8.30 4.11 0.56 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 0.61 0.28 0.82 0.00 0.00 174 L 8.71 4.93 0.00 1.51 1.54 0.81 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 175 T 8.95 5.46 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 1.46 0.00 0.00 176 S 9.17 5.19 0.00 4.04 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 0.00 177 K 8.90 4.63 0.00 0.79 1.05 0.00 1.23 0.00 0.00 1.31 0.00 0.00 2.91 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.37 1.15 7.81 178 I 8.26 4.61 1.77 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 1.07 0.70 0.65 0.00 0.00 179 N 8.45 3.98 0.00 1.44 2.18 0.00 0.00 6.89 8.44 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 0.00 180 D 8.66 4.42 0.00 2.67 2.71 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 0.00 181 D 7.86 4.72 0.00 2.78 2.65 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 0.00 0.00 0.00 0.00 182 W 7.70 4.29 0.00 3.23 3.17 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 0.00 0.00 0.00 183 K 7.38 4.02 0.00 1.33 1.31 0.00 1.64 0.00 0.00 1.58 0.00 0.00 2.85 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.17 1.23 7.81 184 P 0.00 3.38 0.00 2.07 2.05 0.00 3.39 0.00 0.00 3.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.88 0.00 * Residues marked with a * may have inaccurate shift predictions.