NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 E 4.2627 8.4449 116.7457 55.1085 31.4543 175.3049 5 L 3.7572 8.1272 121.8306 51.9078 42.0948 175.4348 6 P 4.4294 0.0000 0.0000 62.4880 34.2501 177.2779 7 K 3.7821 8.5284 120.0599 59.5684 31.9364 179.4333 8 A 4.1136 8.0070 120.3639 55.0251 18.2611 179.4695 9 A 3.9737 8.0317 118.8689 55.2614 18.5685 179.4112 10 I 3.9153 8.2495 118.6773 64.8649 37.2150 178.1443 11 E 4.0683 8.8815 120.1298 59.5315 29.5906 178.9964 12 R 3.9840 8.2946 118.1265 59.3024 29.8670 179.2425 13 I 3.7321 7.8196 118.7307 64.3676 37.4351 177.7855 14 F 4.2299 8.6009 121.8159 61.4790 39.2185 177.1361 15 R 3.9641 8.5984 118.0513 59.0339 29.6088 178.2695 16 Q 4.1261 7.8831 117.2866 58.2432 28.8279 177.9106 17 G 3.8763 8.0154 105.2945 44.4623 0.0000 174.4904 18 I 4.3161 7.5682 114.3724 59.3948 38.8685 176.6654 19 G 3.6523 7.7042 112.9312 48.3723 0.0000 175.3377 20 E 4.3987 8.7262 120.0226 55.7233 29.9470 175.0313 21 R 4.3716 7.6499 120.1257 57.9803 30.9670 177.6153 22 R 4.3577 8.5694 121.7991 56.6259 31.2572 176.1359 23 L 5.2596 8.2244 120.5779 53.8662 44.5866 176.4814 24 S 4.4191 9.0804 121.8356 57.7941 64.4760 175.2703 25 Q 3.9476 8.7404 121.0814 59.3322 28.7932 177.9558 26 D 4.5950 8.0605 119.3300 55.9622 39.4937 178.3933 27 A 3.8309 7.7844 122.1759 54.9952 18.4677 179.5252 28 K 3.3143 7.8032 116.9971 59.3751 32.0650 179.1853 29 D 4.3502 8.2189 119.5203 57.7382 40.6558 179.1437 30 T 3.8259 7.8074 116.2299 66.6411 68.3955 176.8632 31 I 3.7338 7.4452 114.8879 64.0713 37.3010 177.8988 32 Y 4.3863 7.7583 118.1217 60.9231 37.7052 177.6723 33 D 4.5522 7.9883 119.2397 57.2078 41.1971 178.3101 34 F 4.3265 8.5562 121.3885 61.1695 39.2617 177.3792 35 V 3.4660 7.9543 116.8714 65.6749 31.6589 175.3840 36 P 4.2872 0.0000 0.0000 65.9171 31.5090 179.0184 37 T 3.8361 7.5269 112.2602 64.0721 67.8323 175.9761 *39 A 4.2601 8.1142 126.7450 52.3014 20.6317 179.6217 40 E 3.9393 8.3033 116.1066 59.4387 29.5478 178.2351 41 Y 4.1121 8.3001 119.9106 60.8983 38.7599 178.4803 42 V 3.3133 7.8976 118.3186 65.7811 31.6814 177.7036 43 A 3.8288 8.4507 123.1604 55.7623 18.1505 180.0203 44 N 4.2186 8.5043 118.1039 57.4769 37.5388 179.2097 45 A 4.0042 8.0759 122.9751 54.8670 18.3171 179.5089 46 A 3.8747 8.2152 119.7230 55.1820 18.3375 179.7771 47 K 3.7864 8.0543 118.1147 59.6708 32.3374 179.1058 48 S 4.0761 8.1361 115.5385 61.6952 62.5450 177.0037 49 V 3.5832 7.7530 119.8421 65.7158 31.6067 177.0907 50 L 4.1025 7.8867 117.6852 55.4644 41.4951 177.4767 51 D 4.5157 8.9888 117.3663 55.8480 40.3070 177.8716 52 A 4.1106 7.8630 123.6783 54.6153 18.5043 178.9116 53 S 4.2576 7.8784 108.9144 58.2983 64.1711 173.5437 54 G 3.5383 7.6752 109.7062 46.9944 0.0000 173.6659 55 K 4.6148 7.8431 120.6124 53.4686 34.8945 179.0889 56 K 4.4332 8.4482 118.7353 55.3854 32.7601 177.5382 57 T 4.7059 7.5438 114.3967 62.3453 69.8597 174.4887 58 L 4.2195 8.5962 128.9256 55.0401 43.1320 177.2259 *60 E 4.2932 8.6238 121.1565 56.5223 31.5158 178.4014 61 E 3.9537 7.9524 117.5457 59.6515 29.2322 179.0445 62 H 4.3477 7.8728 115.9884 58.8418 28.7769 177.5654 63 L 4.2144 8.0625 122.7116 57.9012 41.5810 180.0171 64 K 3.9959 8.4863 124.2075 59.6447 31.6233 182.6998 65 A 4.2276 8.1237 122.0044 55.0902 18.2652 179.8263 66 L 3.9488 7.7641 117.2454 57.8571 41.4863 179.4958 67 A 4.0973 8.0964 120.2038 55.1516 18.3541 179.1089 68 D 4.4546 8.0745 116.8683 56.7759 39.6717 178.9466 69 V 3.8635 7.7913 112.8281 64.2369 31.7014 177.3170 70 L 4.1518 8.4671 119.5314 55.2960 41.3810 176.7434 *72 V 3.9780 7.1757 119.5923 63.0632 32.8571 175.2498 73 E 4.3828 8.9614 127.1594 56.5093 30.4757 176.0978 74 G 3.9371 8.6766 108.2518 46.8875 0.0000 175.7957 75 V 3.7026 8.1175 123.2515 66.2875 31.9435 178.5787 76 E 4.0529 8.2333 114.1098 59.0436 29.5999 179.1713 77 D 4.6392 8.0070 116.1531 54.8121 41.3559 176.0152 78 Y 4.0911 7.8493 124.1300 59.0065 38.9848 176.1036 79 D 4.6538 7.7931 123.9634 52.6511 41.8995 173.3173 80 G 3.5916 5.4693 109.7380 45.1263 0.0000 173.3900 81 E 4.0090 8.6321 120.4382 56.3150 30.0610 176.9772 82 L 4.7365 8.0272 124.1586 52.6157 44.8468 176.3053 83 F 4.6046 8.2855 120.1556 56.6340 39.9339 176.2928 84 G 3.8288 8.5962 108.4091 44.7143 0.0000 174.6270 85 R 3.9758 8.6675 123.5098 59.2926 30.2771 178.8844 86 A 4.0542 8.0012 120.0793 55.3151 18.4179 179.5313 87 T 3.8109 7.8812 113.7226 67.1052 68.6965 177.2185 88 V 3.8173 7.9572 114.1499 64.2389 31.4713 178.6611 89 R 3.8935 8.5426 119.2191 59.3269 29.8087 178.5773 90 R 3.8720 8.1782 118.6611 59.1752 30.1380 178.5598 91 I 3.6874 7.7648 119.9008 64.2084 37.0786 178.3248 92 L 3.7986 7.9656 122.2742 58.1750 41.3157 180.3045 93 K 4.2063 8.1184 125.1312 59.3587 31.4396 180.9974 94 R 4.0381 8.1503 119.0464 58.7451 30.0421 177.5982 95 A 4.2721 7.4741 118.0204 52.3391 18.6727 177.8649 96 G 3.8464 8.0701 106.2590 45.0681 0.0000 174.7164 97 I 3.9924 7.9408 124.3207 60.6820 35.8912 177.0489 98 E 4.0436 8.5324 122.3204 57.9464 30.2223 176.1799 99 R 4.6753 7.6934 116.9181 54.3400 33.8963 173.9263 100 A 5.1476 8.2353 124.0909 50.3258 22.5870 175.7595 101 S 4.4824 8.7480 115.5498 57.5592 64.4236 175.5773 102 S 4.1128 8.6435 115.6565 61.8211 62.0662 176.2012 103 D 4.3585 8.1443 120.8476 57.0507 40.4712 178.5208 104 A 3.9829 8.0883 121.5424 55.1063 18.3568 179.7081 105 V 3.6293 7.8260 116.7808 66.4649 31.5158 177.9954 106 D 4.4007 8.3908 118.6784 57.3331 40.5590 178.5834 107 L 4.0057 8.3039 121.0793 58.0020 41.9966 178.2517 108 Y 4.0850 8.4743 120.1243 60.6347 38.6455 177.6366 109 N 4.1445 8.4962 118.0108 56.7877 39.1324 176.9682 110 K 3.7169 8.3476 120.1446 59.0758 31.9682 179.1520 111 L 3.8101 8.1034 121.2262 58.1800 42.0984 179.1890 112 I 3.6330 7.5442 113.1937 64.0006 37.3813 178.0297 113 C 3.9761 8.0238 118.6944 62.5211 27.9546 175.9536 114 R 3.5493 7.6907 120.4120 59.1817 29.5064 178.3875 115 A 4.1207 8.1938 120.9025 55.3786 18.3306 179.8383 116 T 4.0177 7.8900 114.3548 66.7728 68.5327 176.5556 117 E 3.8639 8.4382 121.5224 59.3405 29.6254 178.4911 118 E 3.8892 8.7180 119.7201 59.1101 29.6115 178.4977 119 L 4.1132 8.3858 120.8899 58.0737 42.0831 179.2277 120 G 2.4492 7.6727 105.6734 47.2800 0.0000 175.5052 121 E 4.1440 8.0719 122.4198 58.4774 29.4636 179.4346 122 K 3.7475 8.1961 119.4802 59.3612 32.2507 178.6822 123 A 4.3275 8.4850 121.3241 55.2124 18.2646 179.4143 124 A 3.9190 8.1972 119.4981 55.2813 18.5000 179.4642 125 E 3.7906 8.0141 117.7861 59.6278 29.5219 178.7387 126 Y 4.2101 7.7642 116.6254 60.8369 37.8432 178.1797 127 A 4.0429 8.3257 121.9390 55.2633 18.4190 179.1516 128 D 4.3595 8.5062 117.8377 57.9037 40.6876 179.1915 129 E 4.0029 7.9398 117.5919 58.5802 29.4130 177.8108 130 D 4.8055 7.5716 116.2544 52.6776 41.8913 176.0369 131 G 4.0213 8.1950 105.0285 46.9441 0.0000 174.1359 132 R 4.6647 8.2770 118.8366 54.4741 33.2585 177.7112 133 K 4.3733 8.6051 124.2917 57.1013 33.0224 175.7313 134 T 5.0224 7.7445 107.8303 60.2674 71.2405 174.1110 135 V 4.1497 8.9197 125.6585 62.7668 32.8417 175.0244 136 Q 5.2811 8.9740 126.6835 52.9907 31.9438 176.9642 137 G 3.6984 9.3120 110.1860 48.9170 0.0000 176.5957 138 E 4.1986 8.1013 119.8994 60.9932 29.6887 181.1019 139 D 4.5462 8.0402 119.2714 57.2870 40.7827 179.0610 140 V 3.6584 7.7006 118.3684 65.9676 31.5782 177.6899 141 E 3.8400 8.4575 118.7772 59.4696 29.2148 179.6233 142 K 3.7975 8.0157 118.1680 59.1643 31.8686 179.2850 143 A 4.2579 8.2561 121.2490 55.1965 18.0756 179.7385 144 I 3.3903 7.7139 117.5885 64.8581 36.9291 178.5276 145 T 4.2414 7.9572 117.9670 66.1346 68.0114 176.2419 146 Y 4.0592 8.1667 120.9048 60.6073 39.0445 178.5474 147 S 4.5043 8.2310 113.0902 57.5322 64.1460 171.9152 *149 P 4.1008 0.0000 0.0000 64.1941 32.2568 175.6942 150 K 3.8542 9.2469 115.7250 57.6712 29.7015 176.5638 151 G 3.9844 8.9567 102.8830 46.1938 0.0000 175.8729 152 G 4.0416 8.2613 105.8262 45.6475 0.0000 175.4990 153 E 4.3359 7.8642 120.8046 54.9363 27.9099 176.8512 154 L 4.1241 7.6328 121.5548 54.7284 41.8416 177.0814 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 E 8.44 4.26 0.00 2.01 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 0.00 2.13 1.91 0.00 5 L 8.13 3.76 0.00 1.49 1.14 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 6 P 0.00 4.43 0.00 2.32 2.20 0.00 3.87 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.15 0.00 7 K 8.53 3.78 0.00 1.47 0.95 0.00 1.32 0.00 0.00 1.01 0.00 0.00 2.49 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.58 1.13 7.81 8 A 8.01 4.11 1.35 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 0.00 0.00 9 A 8.03 3.97 1.53 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 0.00 0.00 10 I 8.25 3.92 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 1.71 1.13 1.14 0.00 0.00 11 E 8.88 4.07 0.00 2.26 2.26 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 2.42 2.44 0.00 12 R 8.29 3.98 0.00 2.01 1.99 0.00 3.20 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.93 0.00 13 I 7.82 3.73 1.89 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 1.45 0.45 0.93 0.00 0.00 14 F 8.60 4.23 0.00 3.18 3.27 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 15 R 8.60 3.96 0.00 2.31 2.10 0.00 3.21 0.00 0.00 3.21 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.76 0.00 16 Q 7.88 4.13 0.00 2.29 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.58 0.00 0.00 0.00 0.00 0.00 2.39 2.65 0.00 17 G 8.02 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 18 I 7.57 4.32 1.83 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.64 0.80 0.00 0.00 19 G 7.70 3.65 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 0.00 0.00 0.00 20 E 8.73 4.40 0.00 2.00 1.84 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 2.19 1.89 0.00 21 R 7.65 4.37 0.00 1.84 2.01 0.00 3.19 0.00 0.00 3.26 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 22 R 8.57 4.36 0.00 1.53 1.80 0.00 3.20 0.00 0.00 3.09 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.45 0.00 23 L 8.22 5.26 0.00 1.65 1.59 1.12 1.03 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 24 S 9.08 4.42 0.00 3.91 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 25 Q 8.74 3.95 0.00 2.19 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.96 6.94 0.00 0.00 0.00 0.00 0.00 2.44 2.47 0.00 26 D 8.06 4.60 0.00 2.95 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 A 7.78 3.83 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 28 K 7.80 3.31 0.00 1.70 1.10 0.00 1.68 0.00 0.00 1.69 0.00 0.00 3.05 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.26 1.54 7.81 29 D 8.22 4.35 0.00 2.80 2.70 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 0.00 0.00 0.00 0.00 30 T 7.81 3.83 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 1.11 0.00 0.00 31 I 7.45 3.73 1.63 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.54 -0.07 0.00 0.00 32 Y 7.76 4.39 0.00 3.08 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 33 D 7.99 4.55 0.00 2.88 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 34 F 8.56 4.33 0.00 3.10 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 35 V 7.95 3.47 2.28 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 1.01 0.00 0.00 1.19 0.00 0.00 36 P 0.00 4.29 0.00 2.17 2.01 0.00 3.74 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.07 0.00 37 T 7.53 3.84 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 1.17 0.00 0.00 *39 A 8.11 4.26 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 40 E 8.30 3.94 0.00 2.06 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 0.00 2.32 2.31 0.00 41 Y 8.30 4.11 0.00 3.06 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 42 V 7.90 3.31 2.37 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 1.22 0.00 0.00 1.07 0.00 0.00 43 A 8.45 3.83 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 44 N 8.50 4.22 0.00 2.72 2.84 0.00 0.00 6.95 6.80 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 45 A 8.08 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 A 8.22 3.87 1.32 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 0.00 0.00 47 K 8.05 3.79 0.00 1.80 1.94 0.00 1.57 0.00 0.00 1.69 0.00 0.00 3.00 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.52 1.48 7.81 48 S 8.14 4.08 0.00 4.02 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 49 V 7.75 3.58 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 0.83 0.00 0.00 0.94 0.00 0.00 50 L 7.89 4.10 0.00 1.58 1.61 0.91 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 51 D 8.99 4.52 0.00 2.62 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 52 A 7.86 4.11 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 53 S 7.88 4.26 0.00 4.00 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 54 G 7.68 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 0.00 0.00 0.00 55 K 7.84 4.61 0.00 1.76 1.57 0.00 1.79 0.00 0.00 1.74 0.00 0.00 2.82 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.29 1.22 7.81 56 K 8.45 4.43 0.00 1.76 1.73 0.00 1.75 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.28 1.01 7.81 57 T 7.54 4.71 4.25 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 1.27 0.00 0.00 58 L 8.60 4.22 0.00 1.68 1.52 0.93 0.62 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 *60 E 8.62 4.29 0.00 2.08 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 0.00 2.31 2.34 0.00 61 E 7.95 3.95 0.00 1.98 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 2.37 2.44 0.00 62 H 7.87 4.35 0.00 3.20 3.31 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 63 L 8.06 4.21 0.00 1.85 1.77 1.07 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 64 K 8.49 4.00 0.00 1.74 1.82 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.87 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.33 7.81 65 A 8.12 4.23 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 66 L 7.76 3.95 0.00 1.84 1.75 0.97 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 67 A 8.10 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 68 D 8.07 4.45 0.00 3.13 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 69 V 7.79 3.86 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 0.87 0.00 0.00 0.97 0.00 0.00 70 L 8.47 4.15 0.00 1.70 1.64 1.06 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 *72 V 7.18 3.98 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 0.80 0.00 0.00 0.98 0.00 0.00 73 E 8.96 4.38 0.00 2.03 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 2.33 2.41 0.00 74 G 8.68 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 0.00 0.00 0.00 75 V 8.12 3.70 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 0.95 0.00 0.00 0.98 0.00 0.00 76 E 8.23 4.05 0.00 2.03 1.85 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 2.23 1.91 0.00 77 D 8.01 4.64 0.00 2.69 2.75 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 78 Y 7.85 4.09 0.00 3.07 3.01 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 79 D 7.79 4.65 0.00 2.67 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 80 G 5.47 3.59 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 0.00 81 E 8.63 4.01 0.00 1.91 1.82 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 2.20 2.25 0.00 82 L 8.03 4.74 0.00 1.67 1.57 0.99 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 83 F 8.29 4.60 0.00 3.26 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 84 G 8.60 3.83 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 0.00 0.00 0.00 85 R 8.67 3.98 0.00 1.94 1.98 0.00 3.21 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.75 0.00 86 A 8.00 4.05 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 87 T 7.88 3.81 4.44 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 1.19 0.00 0.00 88 V 7.96 3.82 2.48 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 0.99 0.00 0.00 1.19 0.00 0.00 89 R 8.54 3.89 0.00 1.96 2.14 0.00 3.11 0.00 0.00 3.09 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 90 R 8.18 3.87 0.00 2.06 2.04 0.00 3.18 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.69 0.00 91 I 7.76 3.69 2.04 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 1.49 1.11 0.92 0.00 0.00 92 L 7.97 3.80 0.00 1.73 1.51 0.71 -0.15 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 93 K 8.12 4.21 0.00 1.75 1.82 0.00 1.80 0.00 0.00 1.67 0.00 0.00 2.83 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.38 1.18 7.81 94 R 8.15 4.04 0.00 1.80 2.13 0.00 3.20 0.00 0.00 3.21 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.62 0.00 95 A 7.47 4.27 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 96 G 8.07 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 97 I 7.94 3.99 1.77 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 1.10 0.90 0.87 0.00 0.00 98 E 8.53 4.04 0.00 1.99 1.86 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 2.23 1.90 0.00 99 R 7.69 4.68 0.00 1.97 1.78 0.00 3.04 0.00 0.00 3.33 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.59 0.00 100 A 8.24 5.15 1.16 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 0.00 0.00 101 S 8.75 4.48 0.00 4.01 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.64 4.11 0.00 3.92 3.91 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 0.00 103 D 8.14 4.36 0.00 2.74 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 0.00 104 A 8.09 3.98 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 0.00 105 V 7.83 3.63 2.27 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 1.18 0.00 0.00 0.94 0.00 0.00 106 D 8.39 4.40 0.00 2.92 2.75 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 0.00 107 L 8.30 4.01 0.00 1.85 1.71 0.95 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 108 Y 8.47 4.09 0.00 3.08 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 0.00 109 N 8.50 4.14 0.00 3.06 2.98 0.00 0.00 7.27 7.62 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 K 8.35 3.72 0.00 1.96 2.00 0.00 1.72 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.67 1.68 7.81 111 L 8.10 3.81 0.00 1.80 1.77 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 112 I 7.54 3.63 1.77 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.51 0.43 0.00 0.00 113 C 8.02 3.98 0.00 2.35 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 0.00 114 R 7.69 3.55 0.00 1.49 1.80 0.00 3.35 0.00 0.00 3.35 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.67 0.00 115 A 8.19 4.12 1.44 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 0.00 0.00 116 T 7.89 4.02 4.50 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 1.52 0.00 0.00 117 E 8.44 3.86 0.00 2.12 2.17 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 2.32 2.41 0.00 118 E 8.72 3.89 0.00 2.18 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 0.00 2.33 2.32 0.00 119 L 8.39 4.11 0.00 2.13 2.13 0.95 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 120 G 7.67 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 0.00 0.00 0.00 121 E 8.07 4.14 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 2.27 0.00 122 K 8.20 3.75 0.00 1.82 1.93 0.00 1.30 0.00 0.00 1.49 0.00 0.00 2.32 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.45 1.35 7.81 123 A 8.48 4.33 1.53 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 0.00 0.00 124 A 8.20 3.92 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 0.00 125 E 8.01 3.79 0.00 1.87 1.82 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 1.87 2.14 0.00 126 Y 7.76 4.21 0.00 3.21 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 0.00 127 A 8.33 4.04 1.49 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 0.00 0.00 128 D 8.51 4.36 0.00 2.86 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 0.00 129 E 7.94 4.00 0.00 2.24 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 0.00 2.34 2.43 0.00 130 D 7.57 4.81 0.00 2.62 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 0.00 131 G 8.20 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 0.00 0.00 0.00 132 R 8.28 4.66 0.00 1.75 1.82 0.00 3.17 0.00 0.00 3.26 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.71 0.00 133 K 8.61 4.37 0.00 1.45 1.81 0.00 1.74 0.00 0.00 1.87 0.00 0.00 2.84 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.44 1.01 7.81 134 T 7.74 5.02 4.26 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 1.22 0.00 0.00 135 V 8.92 4.15 2.18 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 1.19 0.00 0.00 0.97 0.00 0.00 136 Q 8.97 5.28 0.00 2.10 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.54 0.00 0.00 0.00 0.00 0.00 2.27 2.34 0.00 137 G 9.31 3.70 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 138 E 8.10 4.20 0.00 1.99 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 2.31 1.97 0.00 139 D 8.04 4.55 0.00 2.93 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 0.00 140 V 7.70 3.66 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 1.01 0.00 0.00 0.92 0.00 0.00 141 E 8.46 3.84 0.00 2.08 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 2.26 2.40 0.00 142 K 8.02 3.80 0.00 1.33 0.83 0.00 0.95 0.00 0.00 0.61 0.00 0.00 2.74 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.10 1.27 7.81 143 A 8.26 4.26 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 0.00 144 I 7.71 3.39 1.71 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.23 0.42 0.00 0.00 145 T 7.96 4.24 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 1.21 0.00 0.00 146 Y 8.17 4.06 0.00 3.18 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 0.00 147 S 8.23 4.50 0.00 4.17 4.13 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 *149 P 0.00 4.10 0.00 2.26 2.28 0.00 3.81 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 1.78 2.04 0.00 150 K 9.25 3.85 0.00 1.90 1.88 0.00 1.81 0.00 0.00 1.81 0.00 0.00 2.96 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.43 1.36 7.81 151 G 8.96 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 0.00 0.00 0.00 152 G 8.26 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 0.00 0.00 0.00 153 E 7.86 4.34 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 2.34 2.39 0.00 154 L 7.63 4.12 0.00 1.50 1.32 0.72 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.