NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -1 F 4.8887 8.3093 122.8282 58.5227 40.2884 174.6932 0 T 3.8825 7.7098 117.5893 62.7860 69.9118 173.2493 1 M 4.4874 5.8600 124.1100 53.9961 31.4188 176.2733 2 D 5.1767 7.8180 116.4745 53.3211 41.7311 176.6409 3 H 5.7205 8.5205 116.6073 55.0201 32.6182 172.3324 4 Y 5.9156 8.6341 116.5634 57.0485 41.7973 173.1728 5 L 4.8503 8.4253 121.1662 53.4432 45.9969 174.4355 6 D 5.3323 8.7090 125.3572 53.1414 43.1793 175.1718 7 I 4.7469 8.8080 124.1519 59.4968 40.2187 174.7401 8 R 5.1008 8.6102 126.1361 54.0612 33.1261 175.6313 9 L 4.4198 8.5308 122.8120 54.9198 42.3861 176.6798 10 R 4.6927 8.4879 121.5077 53.5401 32.3389 174.6956 11 P 4.3596 0.0000 0.0000 63.5379 31.6535 173.5906 12 D 4.3777 7.7681 121.6482 53.2772 47.3800 174.4778 *16 P 4.2306 0.0000 0.0000 61.7065 34.4017 175.6628 17 P 4.1941 0.0000 0.0000 65.8411 31.3913 178.6820 18 A 3.8930 7.9181 118.7740 55.3475 18.3143 179.3310 19 Q 3.9177 7.9738 117.5085 59.1497 29.1131 177.9788 20 L 3.9641 8.1094 121.5593 58.2676 42.1164 178.5823 21 M 4.0993 8.2749 118.3092 58.7879 32.0636 178.0056 22 C 4.2057 8.0202 116.5797 62.7538 28.2442 176.1910 23 V 3.6323 7.8270 119.7938 65.9313 31.1271 177.6891 24 L 4.0753 8.2385 120.2104 58.3980 41.9945 178.7810 25 F 4.3627 9.0236 121.1180 61.2398 39.3259 177.3520 26 G 3.7538 8.7180 105.7962 47.7130 0.0000 175.9100 27 K 4.1538 8.5422 121.1604 59.0975 32.0223 179.1494 28 L 3.2000 8.2641 120.7102 58.1524 41.8888 178.3386 29 H 4.0479 7.9036 119.3729 58.6943 29.7246 177.0292 30 Q 3.7919 8.0354 119.3485 58.9766 28.5654 178.8849 31 A 3.8261 7.7229 121.5993 55.0265 18.2526 179.7430 32 L 3.8534 7.8534 117.9010 57.7197 41.4148 179.8258 33 V 3.4377 7.5764 117.4312 65.8022 31.4804 177.6293 34 A 4.0859 7.6966 119.6799 55.2128 18.3329 179.3762 35 Q 4.0454 7.8348 115.1201 57.2603 28.8439 177.6782 36 G 3.7900 8.3946 107.6689 45.3280 0.0000 173.5111 37 G 4.0377 7.8338 109.2757 44.5075 0.0000 173.4889 38 D 5.0915 8.3571 116.0618 53.4109 39.8599 176.2265 39 R 4.8326 8.2639 115.8077 56.7946 31.6984 174.8356 40 I 4.4577 7.8623 119.0990 59.4487 39.9432 175.0576 41 G 4.1784 8.6426 113.8195 44.3059 0.0000 172.0981 42 V 5.3525 8.5374 113.1742 59.6133 35.3344 175.0235 43 S 4.8394 8.8584 116.0665 57.5272 67.4604 173.0493 44 F 5.1634 9.1670 118.1259 54.1179 39.6473 174.2370 45 P 4.0742 0.0000 0.0000 64.0982 31.6362 177.0794 46 D 4.8415 7.9078 116.9971 53.6190 41.0498 175.9597 47 L 4.2426 7.6591 120.3636 55.1415 42.5241 176.8858 48 D 4.7665 8.9480 124.2439 51.8548 41.3400 175.7138 49 E 4.0243 8.4015 124.9530 58.5262 29.8826 178.8655 50 S 4.5159 7.8096 111.3747 59.4384 63.1329 175.1875 51 R 4.5257 7.4941 116.6853 55.8913 32.7850 174.7306 52 S 3.7187 7.6277 112.7094 60.0289 61.1490 172.6511 53 R 4.5285 7.7650 117.5673 54.2793 32.4077 177.8094 54 L 3.8581 8.1734 121.9032 55.6332 42.0653 177.8757 55 G 3.9404 8.0764 104.8289 44.9075 0.0000 172.7558 56 E 4.7198 8.5650 116.0987 55.7966 31.4983 175.3852 57 R 4.9794 8.0124 120.8335 54.4366 33.0652 173.6959 58 L 4.2792 9.0350 129.1654 53.2874 44.3994 174.6392 59 R 5.0051 8.5963 127.1169 54.7465 32.4327 174.4705 60 I 4.9310 8.7843 127.4221 60.0328 39.6898 174.2561 61 H 5.5916 8.9138 123.5011 54.2168 32.1009 172.8727 62 A 4.7470 8.6151 122.8021 51.2020 23.4517 175.7601 63 S 4.6379 8.5057 113.0070 57.4852 64.0452 175.4122 64 A 3.6839 8.5490 122.4371 55.5552 17.9813 179.7298 65 D 4.2789 7.9276 116.6691 57.6908 40.9376 178.7114 66 D 4.3532 8.1783 119.4086 57.0408 40.7591 178.6045 67 L 3.9362 8.1363 121.1741 58.0255 42.1875 178.9444 68 R 3.8449 8.1133 118.4717 59.3659 29.7995 178.3137 69 A 3.9685 7.7795 119.2948 55.1024 18.1642 178.9622 70 L 3.9851 8.0426 118.8622 58.3553 41.9640 179.0333 71 L 4.4428 8.0849 116.9347 56.9191 41.7412 178.7840 72 A 4.1148 7.8217 120.2042 53.8286 18.6375 178.1599 73 R 4.3036 7.1128 115.3049 55.4722 30.6878 174.2994 74 P 4.6514 0.0000 0.0000 62.9652 31.8329 177.9166 75 W 4.1192 8.3706 116.6063 59.2852 28.9359 176.4793 76 L 4.0350 6.7586 118.9183 55.7260 42.2984 176.6042 77 E 3.9023 7.9165 117.2504 57.8026 29.6699 175.7993 78 G 4.0725 8.7913 114.6714 45.8215 0.0000 174.4314 79 L 4.5341 8.7335 118.9138 54.5913 43.2389 178.3072 80 R 4.1690 8.1853 119.2040 59.6425 29.8848 177.5806 81 D 4.5413 8.0988 115.1419 56.3855 41.1819 176.1931 82 H 4.9094 8.7920 116.2471 55.2511 30.0120 173.8338 83 L 5.2295 7.8633 117.5072 52.7132 45.3985 175.8520 84 Q 4.6008 8.7605 119.3303 54.3861 31.4414 174.2392 85 F 5.1170 8.8483 120.5657 55.9327 41.7482 176.1567 86 G 4.0942 8.5451 110.2032 45.7705 0.0000 172.2234 87 E 4.8573 8.4594 118.8414 53.6365 31.9265 174.6388 88 P 4.4686 0.0000 0.0000 63.1782 31.9652 175.4661 89 A 4.6411 8.4566 124.4931 50.2295 23.2461 175.3886 90 V 3.9326 8.1559 119.3334 62.7343 32.2249 176.5251 91 V 3.8595 8.5853 121.0811 60.2890 32.1891 174.4309 92 P 4.2768 0.0000 0.0000 63.3388 31.7964 175.1862 93 H 4.7660 7.6735 112.7821 53.7392 30.9000 171.7208 94 P 4.6464 0.0000 0.0000 62.6891 32.2704 175.1819 95 T 4.6285 7.7413 108.2623 58.8903 71.9227 171.3790 96 P 4.7356 0.0000 0.0000 63.0217 33.2960 174.1896 97 Y 5.4208 9.3190 116.8241 56.5232 42.0036 175.1555 98 R 5.0471 9.3620 117.4187 55.3448 33.9579 173.0844 99 Q 4.0857 7.9599 120.4051 54.2122 31.2062 174.0863 100 V 4.7232 8.2624 126.0287 61.5002 33.6172 174.0838 101 S 5.1067 8.8678 124.5770 56.2466 66.4749 173.9261 102 R 4.5745 8.7292 123.8363 56.5155 30.6785 175.6269 103 V 4.5521 8.7318 125.8728 61.2316 33.7998 174.7433 104 Q 4.7566 8.8114 125.0317 54.0768 32.1246 174.2495 105 A 4.7648 8.0528 121.4529 50.3974 22.4987 177.2589 106 K 4.3030 8.2942 120.1946 55.5661 30.3666 177.2686 107 S 4.4461 7.9371 113.9142 58.4124 64.4096 175.6252 108 N 4.8080 7.6026 119.2778 50.1873 39.9109 171.8065 109 P 4.2756 0.0000 0.0000 65.6628 31.3475 178.0584 110 E 3.9512 8.1956 117.7926 59.3365 29.5419 179.1151 111 R 3.8995 8.7800 119.0917 59.2554 30.0493 178.4983 112 L 3.9959 7.7028 118.4291 57.9204 41.5685 179.7369 113 R 3.9305 8.3326 118.3263 59.2711 29.9811 179.2234 114 R 3.9179 8.1180 117.8961 59.3136 30.0295 179.1389 115 R 3.8748 7.9089 118.0522 59.3708 30.1500 178.2794 116 L 4.0594 8.3309 120.5615 58.5014 41.6902 178.9139 117 M 4.1505 8.5041 119.1453 58.3314 31.6497 178.8810 118 R 3.9970 7.7472 116.9201 58.2552 30.3155 178.1329 119 R 4.4917 7.5307 115.1529 56.4123 31.0590 176.4173 120 H 4.6955 7.7621 112.2934 54.2872 31.7868 172.8912 121 D 4.3230 7.5325 117.5003 55.3176 39.4166 171.3858 122 L 4.7692 7.3877 119.2925 53.3755 45.1545 176.6223 123 S 4.8400 8.8517 115.5806 56.7318 66.4495 175.2668 124 E 3.9855 8.6651 122.5957 60.0771 29.0099 179.7687 125 E 3.9576 8.1035 117.8922 59.1251 29.6626 179.0868 126 E 3.9543 8.0285 118.0184 59.4003 29.7326 178.8710 127 A 3.9773 8.5407 121.0482 55.3942 18.2329 179.7273 128 R 4.1059 8.3855 116.1423 59.2457 30.1414 178.5544 129 K 4.1509 7.5074 118.0711 59.0872 32.1311 179.2079 130 R 4.3075 7.6992 117.4432 57.5790 30.9923 176.9967 131 I 4.2825 7.8188 121.5601 58.5784 36.8402 173.6237 132 P 4.6652 0.0000 0.0000 61.5142 32.4626 176.5678 133 D 4.3315 8.2289 118.9740 54.2546 41.2720 176.3159 *139 L 3.8059 8.1613 122.2021 54.7637 43.0692 177.0775 140 D 4.8823 8.2494 121.9404 52.7473 40.3211 174.7183 141 L 4.9479 7.3162 119.5952 51.8015 46.4539 175.0501 142 P 4.7099 0.0000 0.0000 63.2485 32.5434 175.1549 143 F 5.0962 7.4103 114.9275 56.0654 40.9016 173.4982 144 V 4.3194 8.1980 112.4083 59.8738 34.9178 174.9571 145 T 4.8226 8.3282 119.2671 62.0519 70.0604 173.9359 146 L 4.7406 8.3459 126.1774 52.7010 45.8126 175.1635 147 R 4.7363 8.1914 120.4089 54.5253 32.1826 175.9256 148 S 4.5434 9.6873 122.1536 57.7020 61.3153 174.1980 149 Q 3.8884 8.7810 129.9919 58.4122 29.0312 177.6841 150 S 4.4204 8.0601 111.2222 60.1935 63.6268 174.4684 151 T 4.4226 7.4247 111.8020 60.4268 68.4459 174.1412 152 G 4.1832 9.0185 108.1000 46.9068 0.0000 173.1905 153 Q 4.4884 7.5088 118.4645 55.3020 30.1256 174.8010 154 H 5.1813 8.9653 121.4302 55.4327 29.9053 174.6103 155 F 5.0435 8.9586 116.7444 55.2876 41.7445 173.5698 156 R 4.4078 8.5224 119.3644 55.3892 31.2888 175.5962 157 L 4.5578 8.6123 126.2784 53.3720 43.9890 175.1433 158 F 5.0991 8.6847 125.5627 56.8806 40.8162 174.9038 159 I 5.0329 8.6335 123.0548 59.4922 40.2214 174.7966 160 R 4.6043 9.1061 127.1189 54.8301 32.7579 174.0470 161 H 4.9455 8.7820 123.8278 54.4170 29.7521 175.4855 162 G 3.8936 8.6292 112.5923 44.3858 0.0000 170.7027 163 P 4.4377 0.0000 0.0000 62.7858 31.6455 177.0899 164 L 4.5495 8.4620 123.7557 55.1927 42.6311 176.0117 165 Q 4.6507 9.3489 119.5475 54.9660 32.2220 175.7779 166 V 4.1170 8.6045 118.6538 64.2560 32.0112 175.4872 167 T 4.4783 7.6445 107.3908 59.4139 71.5464 173.0662 168 A 3.8245 7.2815 124.3376 50.6030 20.9097 175.6057 169 E 4.6539 7.9852 114.4236 54.9574 33.3726 175.5953 170 E 4.3381 8.5980 118.1982 57.7403 30.2200 177.1711 171 G 3.7433 7.9849 106.2143 46.4613 0.0000 172.7262 172 G 4.8447 8.1469 106.8536 45.1347 0.0000 172.5309 173 F 5.5200 8.6382 118.3252 56.0404 43.6350 175.1625 174 T 4.4109 9.2341 112.5570 60.9716 69.7357 174.8752 175 C 4.5850 8.5572 113.1280 58.9294 29.3834 174.0856 176 Y 4.3626 8.1602 116.4522 57.9310 38.3987 176.7332 177 G 4.3336 8.6212 109.4351 45.0469 0.0000 173.5613 178 L 5.0425 7.7003 119.4871 52.9610 43.4050 175.7869 179 S 4.2007 8.8928 116.0773 58.4664 62.6276 173.9179 180 K 4.4911 9.4505 128.3655 54.8874 32.3448 175.2795 181 G 3.4818 7.6100 113.2880 45.1459 0.0000 175.4825 182 G 3.6350 7.0287 107.0864 45.3630 0.0000 173.2733 183 F 5.3267 9.1498 120.4430 55.6638 42.2784 175.0372 184 V 5.0974 8.9395 113.3692 58.7069 35.6531 173.6679 185 P 4.5388 0.0000 0.0000 62.7661 32.1088 175.2282 186 W 4.8710 8.7331 133.2519 55.5670 32.5888 175.4184 187 F 4.1159 7.1028 121.1179 57.2558 36.8066 173.7882 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 -1 F 8.31 4.89 0.00 2.89 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 0 T 7.71 3.88 4.12 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 1.16 0.00 0.00 1 M 5.86 4.49 0.00 2.01 1.76 0.00 0.00 0.00 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.41 0.00 2 D 7.82 5.18 0.00 2.83 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 3 H 8.52 5.72 0.00 3.33 3.27 0.00 5.84 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 Y 8.63 5.92 0.00 3.18 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 5 L 8.43 4.85 0.00 1.73 1.56 0.98 1.31 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 6 D 8.71 5.33 0.00 2.73 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 I 8.81 4.75 1.86 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.84 0.57 0.00 0.00 8 R 8.61 5.10 0.00 1.61 1.73 0.00 3.10 0.00 0.00 3.13 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.52 0.00 9 L 8.53 4.42 0.00 1.52 1.58 0.95 0.75 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 10 R 8.49 4.69 0.00 1.67 1.80 0.00 3.31 0.00 0.00 3.19 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.41 0.00 11 P 0.00 4.36 0.00 2.03 2.00 0.00 3.70 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 12 D 7.77 4.38 0.00 2.63 2.42 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 *16 P 0.00 4.23 0.00 2.31 2.20 0.00 3.76 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.05 0.00 17 P 0.00 4.19 0.00 2.15 2.27 0.00 3.59 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.15 0.00 18 A 7.92 3.89 1.23 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 0.00 0.00 19 Q 7.97 3.92 0.00 2.12 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.86 0.00 0.00 0.00 0.00 0.00 2.43 2.42 0.00 20 L 8.11 3.96 0.00 1.79 1.80 0.91 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 21 M 8.27 4.10 0.00 2.27 2.08 0.00 0.00 0.00 0.00 0.00 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.69 2.69 0.00 22 C 8.02 4.21 0.00 3.24 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 23 V 7.83 3.63 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 1.12 0.00 0.00 1.02 0.00 0.00 24 L 8.24 4.08 0.00 1.88 1.98 1.10 1.19 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 25 F 9.02 4.36 0.00 3.40 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 G 8.72 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 27 K 8.54 4.15 0.00 2.25 2.29 0.00 1.83 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.81 1.72 7.81 28 L 8.26 3.20 0.00 1.74 1.63 0.31 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 29 H 7.90 4.05 0.00 3.10 3.42 0.00 5.89 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 Q 8.04 3.79 0.00 2.30 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.68 0.00 31 A 7.72 3.83 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 7.85 3.85 0.00 1.68 1.56 0.76 0.52 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 33 V 7.58 3.44 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 0.71 0.00 0.00 0.58 0.00 0.00 34 A 7.70 4.09 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.83 4.05 0.00 2.15 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 5.77 0.00 0.00 0.00 0.00 0.00 2.23 2.48 0.00 36 G 8.39 3.79 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 0.00 0.00 0.00 37 G 7.83 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 38 D 8.36 5.09 0.00 3.06 2.85 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 39 R 8.26 4.83 0.00 1.88 1.93 0.00 3.50 0.00 0.00 3.31 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.58 0.00 40 I 7.86 4.46 1.76 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.20 0.84 0.00 0.00 41 G 8.64 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 0.00 0.00 0.00 42 V 8.54 5.35 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 0.80 0.00 0.00 1.31 0.00 0.00 43 S 8.86 4.84 0.00 4.26 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 0.00 44 F 9.17 5.16 0.00 3.13 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 P 0.00 4.07 0.00 1.71 1.33 0.00 3.71 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.76 0.00 46 D 7.91 4.84 0.00 2.68 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 47 L 7.66 4.24 0.00 1.92 1.77 0.86 0.86 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 48 D 8.95 4.77 0.00 2.65 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 E 8.40 4.02 0.00 2.00 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 2.34 2.17 0.00 50 S 7.81 4.52 0.00 3.92 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 51 R 7.49 4.53 0.00 1.74 1.89 0.00 3.62 0.00 0.00 3.21 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.64 0.00 52 S 7.63 3.72 0.00 3.96 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 53 R 7.76 4.53 0.00 1.79 1.72 0.00 3.08 0.00 0.00 3.12 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0.00 0.00 0.00 0.00 0.00 62 A 8.62 4.75 1.19 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 0.00 0.00 63 S 8.51 4.64 0.00 3.96 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 64 A 8.55 3.68 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 65 D 7.93 4.28 0.00 2.66 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 66 D 8.18 4.35 0.00 2.66 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 67 L 8.14 3.94 0.00 1.83 1.83 0.97 0.90 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 68 R 8.11 3.84 0.00 2.00 2.03 0.00 3.13 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 1.62 1.64 0.00 69 A 7.78 3.97 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 70 L 8.04 3.99 0.00 1.76 1.84 0.36 0.38 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 71 L 8.08 4.44 0.00 1.70 1.73 0.94 0.90 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 72 A 7.82 4.11 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 73 R 7.11 4.30 0.00 2.13 1.99 0.00 3.14 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.80 0.00 74 P 0.00 4.65 0.00 2.22 2.25 0.00 3.76 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.97 0.00 75 W 8.37 4.12 0.00 3.61 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 76 L 6.76 4.04 0.00 0.76 1.36 0.33 -0.43 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 77 E 7.92 3.90 0.00 1.89 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 2.20 2.20 0.00 78 G 8.79 4.07 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 87 E 8.46 4.86 0.00 1.79 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 2.20 2.29 0.00 88 P 0.00 4.47 0.00 1.90 1.97 0.00 3.62 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 1.99 2.07 0.00 89 A 8.46 4.64 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 90 V 8.16 3.93 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.82 0.00 0.00 91 V 8.59 3.86 1.69 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 0.94 0.00 0.00 1.07 0.00 0.00 92 P 0.00 4.28 0.00 1.87 1.77 0.00 2.20 0.00 0.00 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 1.14 0.00 93 H 7.67 4.77 0.00 3.22 3.28 0.00 5.72 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 94 P 0.00 4.65 0.00 2.23 2.14 0.00 3.71 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 2.00 1.98 0.00 95 T 7.74 4.63 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 1.10 0.00 0.00 96 P 0.00 4.74 0.00 2.24 2.32 0.00 3.84 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.14 0.00 97 Y 9.32 5.42 0.00 3.10 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 R 9.36 5.05 0.00 1.84 1.93 0.00 2.21 0.00 0.00 2.39 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.44 0.00 99 Q 7.96 4.09 0.00 0.93 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.88 0.00 0.00 0.00 0.00 0.00 2.04 1.81 0.00 100 V 8.26 4.72 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 0.95 0.00 0.00 0.96 0.00 0.00 101 S 8.87 5.11 0.00 3.72 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 0.00 102 R 8.73 4.57 0.00 1.90 1.89 0.00 3.19 0.00 0.00 3.20 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.69 0.00 103 V 8.73 4.55 2.12 0.00 0.00 0.00 0.00 0.00 0.00 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1.70 0.00 120 H 7.76 4.70 0.00 3.08 3.25 0.00 5.80 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 D 7.53 4.32 0.00 2.72 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 0.00 122 L 7.39 4.77 0.00 1.66 1.65 0.90 1.00 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 0.00 123 S 8.85 4.84 0.00 3.80 3.74 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 0.00 124 E 8.67 3.99 0.00 2.00 2.02 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 2.41 2.42 0.00 125 E 8.10 3.96 0.00 2.01 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 2.39 2.39 0.00 126 E 8.03 3.95 0.00 2.29 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 2.39 2.37 0.00 127 A 8.54 3.98 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 0.00 128 R 8.39 4.11 0.00 1.90 1.97 0.00 3.26 0.00 0.00 3.22 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.66 0.00 129 K 7.51 4.15 0.00 1.89 1.84 0.00 1.74 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.47 1.76 7.81 130 R 7.70 4.31 0.00 1.80 1.95 0.00 3.08 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 1.64 1.88 0.00 131 I 7.82 4.28 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.57 0.90 0.00 0.00 132 P 0.00 4.67 0.00 2.17 2.05 0.00 3.76 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.97 0.00 133 D 8.23 4.33 0.00 2.68 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 *139 L 8.16 3.81 0.00 0.37 0.92 0.52 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 140 D 8.25 4.88 0.00 2.54 2.53 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 0.00 141 L 7.32 4.95 0.00 1.77 1.76 0.91 1.17 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 0.00 142 P 0.00 4.71 0.00 1.86 1.76 0.00 3.83 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.02 0.00 143 F 7.41 5.10 0.00 2.53 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 0.00 144 V 8.20 4.32 1.91 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 0.18 0.00 0.00 0.55 0.00 0.00 145 T 8.33 4.82 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 1.22 0.00 0.00 146 L 8.35 4.74 0.00 0.52 1.32 0.85 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 147 R 8.19 4.74 0.00 1.61 1.76 0.00 3.20 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.35 0.00 148 S 9.69 4.54 0.00 4.05 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 0.00 149 Q 8.78 3.89 0.00 2.12 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.83 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 150 S 8.06 4.42 0.00 4.04 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 0.00 151 T 7.42 4.42 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 1.30 0.00 0.00 152 G 9.02 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 0.00 0.00 0.00 153 Q 7.51 4.49 0.00 2.29 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.21 6.94 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 154 H 8.97 5.18 0.00 3.07 3.25 0.00 5.66 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 F 8.96 5.04 0.00 2.94 3.04 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 0.00 156 R 8.52 4.41 0.00 1.16 0.73 0.00 2.74 0.00 0.00 2.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.27 0.00 157 L 8.61 4.56 0.00 1.48 1.31 0.49 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 158 F 8.68 5.10 0.00 3.32 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 0.00 159 I 8.63 5.03 1.72 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.50 0.93 0.00 0.00 160 R 9.11 4.60 0.00 1.82 1.72 0.00 3.04 0.00 0.00 3.13 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.53 0.00 161 H 8.78 4.95 0.00 2.80 2.94 0.00 5.90 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 0.00 162 G 8.63 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 P 0.00 4.44 0.00 1.98 2.02 0.00 3.67 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 2.05 2.12 0.00 164 L 8.46 4.55 0.00 1.55 1.65 1.00 0.55 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 0.00 165 Q 9.35 4.65 0.00 2.06 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.75 0.00 0.00 0.00 0.00 0.00 2.62 2.53 0.00 166 V 8.60 4.12 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 0.90 0.00 0.00 0.98 0.00 0.00 167 T 7.64 4.48 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 1.18 0.00 0.00 168 A 7.28 3.82 0.09 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 0.00 0.00 0.00 169 E 7.99 4.65 0.00 1.86 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 1.47 1.47 0.00 170 E 8.60 4.34 0.00 1.95 2.02 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 2.25 2.23 0.00 171 G 7.98 3.74 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 0.00 0.00 0.00 172 G 8.15 4.84 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 0.00 0.00 0.00 173 F 8.64 5.52 0.00 3.02 3.08 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 0.00 174 T 9.23 4.41 4.41 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 1.37 0.00 0.00 175 C 8.56 4.58 0.00 2.93 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 0.00 176 Y 8.16 4.36 0.00 3.17 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 0.00 177 G 8.62 4.33 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 0.00 178 L 7.70 5.04 0.00 1.93 1.75 1.11 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 179 S 8.89 4.20 0.00 3.78 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 0.00 180 K 9.45 4.49 0.00 1.67 1.68 0.00 1.86 0.00 0.00 1.74 0.00 0.00 3.12 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.33 1.35 7.81 181 G 7.61 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 0.00 0.00 0.00 182 G 7.03 3.64 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 0.00 0.00 0.00 183 F 9.15 5.33 0.00 2.79 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 0.00 184 V 8.94 5.10 1.78 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 0.95 0.00 0.00 1.08 0.00 0.00 185 P 0.00 4.54 0.00 2.28 2.02 0.00 3.98 0.00 0.00 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.39 0.00 186 W 8.73 4.87 0.00 3.37 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 0.00 187 F 7.10 4.12 0.00 2.94 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 * Residues marked with a * may have inaccurate shift predictions.