NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 H 5.1739 8.2032 119.7378 55.7632 31.2086 174.1821 2 L 4.1049 7.9469 124.3012 57.1090 41.5869 178.0896 3 L 4.2290 9.1683 119.6373 57.0388 42.0911 178.6198 4 Q 4.2456 7.9933 117.9651 58.3523 29.0258 177.5929 5 F 4.4876 8.1734 121.3180 61.4827 39.4305 176.9698 6 R 3.7686 8.2367 118.2538 59.5499 29.8278 178.6810 7 K 4.1419 7.7966 116.7816 59.6948 32.1094 179.2503 8 M 4.6245 8.3312 119.0888 58.6584 31.8011 178.9758 9 I 3.7774 7.9055 119.9273 64.2584 37.2638 178.3880 10 K 4.3754 8.1181 121.8623 58.7248 31.7397 178.8672 11 K 3.7800 8.0265 119.0724 59.8946 32.2777 178.5852 12 M 4.3182 8.1591 117.5714 58.1791 31.9951 177.9359 13 T 4.2865 8.3385 112.3463 62.0825 68.2177 175.8504 14 G 3.8431 8.1797 109.0899 45.3355 0.0000 173.0569 *16 K 4.3053 7.5198 117.4760 55.9695 33.3753 174.7693 17 E 4.3138 8.4096 121.7506 55.3044 29.9781 175.4217 18 P 4.3955 0.0000 0.0000 66.0303 31.2637 178.6805 19 V 3.5759 7.9154 115.5592 65.3535 31.3470 177.6003 20 V 4.1445 7.6148 116.3706 65.4607 32.1783 177.6364 21 S 4.5568 7.9913 114.1897 59.6811 62.9633 174.7109 22 Y 4.5605 7.7754 117.1789 58.4066 40.4483 177.3662 23 A 3.8503 8.3452 122.9519 54.5846 18.7144 178.3869 24 F 5.2283 7.9422 113.0508 57.3473 40.6022 174.1284 25 Y 4.5151 8.3170 121.8733 58.3571 40.1398 177.1659 26 G 3.5735 6.8644 113.7210 46.9430 0.0000 175.2705 27 C 4.7550 11.0278 121.2090 56.7655 41.6771 174.5146 28 Y 4.8922 8.5227 114.4473 57.0721 39.1329 175.8990 29 C 4.3928 7.6914 117.7734 59.5970 40.6361 173.3945 30 G 3.8145 8.3068 117.0905 47.4021 0.0000 172.2366 31 S 3.3193 9.0962 113.2397 60.9169 60.1683 173.1410 32 G 3.8895 9.7440 119.3827 46.1619 0.0000 170.2388 33 G 4.0684 8.1162 105.5491 46.4748 0.0000 172.4880 34 R 4.3560 7.4457 113.2387 56.3019 33.0064 174.0653 35 G 4.1881 8.9681 112.1735 46.3817 0.0000 175.6741 36 K 4.8365 8.4707 122.5139 53.0496 34.5797 173.8336 37 P 4.5031 0.0000 0.0000 62.9956 31.8286 176.0458 38 K 3.7309 9.0827 124.8994 58.8418 32.4522 175.5243 39 N 4.7722 7.3965 113.0085 50.7952 39.6255 173.6989 40 A 4.0218 8.8848 118.8222 56.4398 18.4282 179.7941 41 T 4.1562 8.0057 113.5508 66.7143 68.6314 176.4546 42 D 4.5356 8.4905 120.0131 57.0464 41.1315 178.1886 43 R 4.0614 8.0854 119.5549 59.2338 30.0294 177.6908 44 C 4.2306 7.9758 116.8059 60.2351 39.4867 175.4469 45 C 4.3384 8.3554 117.6666 59.7055 37.7380 175.6883 46 F 3.8103 8.0944 122.3748 61.1793 38.8480 177.4089 47 V 3.0671 7.8707 117.9937 66.1231 31.3638 177.3177 48 H 3.7162 8.1023 117.9172 59.3420 29.1466 176.9374 49 D 4.1809 7.7987 120.6763 57.3634 40.4552 178.0848 50 C 4.1377 7.4058 116.1632 59.6036 41.1104 175.1568 51 C 4.2618 8.0594 120.6214 59.9863 41.5992 175.2704 52 Y 3.8925 7.7880 117.9522 60.7804 37.1242 178.3281 53 E 4.1447 7.6039 119.4835 58.6896 29.7423 177.8274 54 K 4.0404 7.9055 118.1712 58.5084 32.5401 177.7476 55 V 3.5164 7.0341 119.2179 63.8598 31.9883 174.6506 56 T 4.1846 8.6087 122.7345 65.2324 69.9432 176.8207 *59 G 3.8033 7.7987 108.0065 45.0625 0.0000 170.8049 *61 C 4.9486 7.5577 113.2974 55.2470 44.0469 171.9808 *67 D 4.7296 8.4233 116.9028 53.3921 40.3899 173.9026 68 P 3.8504 0.0000 0.0000 64.8690 31.9094 178.0455 69 K 3.5550 7.7498 120.6812 58.2734 32.0396 177.9708 70 W 4.8170 7.5613 113.9985 56.3510 30.0405 175.3700 71 D 4.7386 8.0258 120.0185 53.2144 41.1047 175.9814 72 D 4.5315 8.6722 124.7043 54.0384 41.5444 175.1569 73 Y 4.8668 8.2239 121.7236 55.2582 40.9386 174.2389 74 T 5.0158 8.4722 113.6861 60.6144 70.0481 172.2122 75 Y 5.4931 8.4860 125.2832 56.3122 41.4272 173.7427 76 S 4.3656 9.0772 113.5780 56.0642 66.8290 174.1716 77 W 4.7595 8.5455 120.6655 56.0269 29.2643 176.3017 78 K 3.7996 8.0372 120.3738 57.9742 31.7496 175.5643 79 N 4.1183 9.1458 126.7303 55.0245 36.2428 174.9402 80 G 4.2729 8.5928 102.0341 46.4331 0.0000 173.2911 81 T 4.8510 7.6714 115.4119 61.2996 72.7225 173.3502 82 I 3.4008 7.8464 125.4820 61.0044 38.2023 175.6993 83 V 4.1846 9.3210 128.0785 61.0815 33.4356 173.6282 84 C 4.7155 8.7086 126.2131 56.9154 40.6454 173.6207 85 G 3.9269 8.9745 112.7590 46.2716 0.0000 172.6730 86 G 4.0147 8.7837 106.0407 45.6909 0.0000 173.7402 *88 D 4.9307 8.0841 116.4087 53.6385 42.8928 175.9615 89 D 4.6393 7.7252 119.5060 52.8845 42.4369 174.8876 90 P 4.2881 0.0000 0.0000 65.3399 31.5270 179.2083 91 C 4.1997 8.3298 117.6063 59.6785 44.7292 175.8713 92 K 3.9168 8.1013 119.6059 59.2922 31.7296 179.1211 93 K 3.8075 8.0643 120.0207 59.1651 32.0746 178.3717 94 E 3.7989 8.2612 120.0705 59.5556 29.6421 179.3979 95 V 3.5298 7.5980 112.2492 64.3460 31.4514 177.8097 96 C 3.1371 7.8927 118.4515 59.2509 40.7308 175.5246 97 E 3.6895 7.9639 120.1367 59.0843 29.0363 178.7787 98 C 4.0624 7.6545 116.3240 60.0491 38.4685 175.7327 99 D 3.5003 7.7493 120.3059 57.0090 40.3182 178.7925 100 K 3.7474 8.1251 120.2409 59.4105 32.0413 178.6938 101 A 3.8604 7.8385 120.8330 54.8598 18.2650 179.5487 102 A 3.4277 7.6682 118.6948 55.0989 18.5059 179.6095 103 A 4.0012 7.9085 119.3120 55.4141 18.3785 180.0046 104 I 3.6412 7.4808 117.8175 64.5752 37.0725 177.6476 105 C 4.1248 8.0733 119.5274 59.8551 43.1505 175.6809 106 F 4.4546 7.9477 118.3019 60.6307 38.3505 177.3215 107 R 4.1246 7.9801 118.2314 59.6895 29.7403 178.3795 108 D 4.4978 8.2910 117.1898 56.2894 40.9927 177.3662 109 N 4.9208 7.8558 115.2390 52.7577 38.9844 175.9205 110 L 4.0327 7.7477 124.2685 58.2689 41.7563 179.1990 111 K 4.0825 8.2082 116.9025 59.2232 32.8259 177.5002 112 T 4.5194 7.9376 108.3880 61.2291 68.9352 173.5642 113 Y 4.2695 8.0048 125.0261 57.7947 39.2758 174.3898 114 K 4.5999 8.9307 127.5439 54.3323 34.0713 177.5311 115 K 4.1772 8.6403 125.1303 58.6905 32.4321 178.5000 116 R 3.9853 7.5556 113.8161 58.3608 29.8744 176.8606 117 Y 4.4860 7.2358 116.3813 59.1494 38.4041 175.6824 118 M 4.2692 7.0462 115.9867 55.8765 31.8531 175.4648 119 A 3.7571 8.2290 120.8404 53.2998 16.9128 176.9686 120 Y 4.1593 8.0961 120.1177 57.7500 39.7591 173.2296 121 P 4.3606 0.0000 0.0000 62.4246 32.2466 177.2708 122 D 4.3333 8.7468 123.2376 57.1400 41.0857 178.3232 *124 I 4.0489 7.5524 110.5377 60.6487 39.2450 176.2962 125 L 4.2600 7.4623 119.1639 55.8175 41.8301 176.4771 126 C 4.6191 8.5015 117.2472 55.8325 40.9783 173.4467 127 S 4.3014 8.4846 116.8866 59.1677 62.3231 174.6525 128 S 4.2672 8.5330 120.1427 59.4950 63.3434 174.1994 129 K 4.3478 7.7036 121.5608 54.5232 31.6457 175.0985 130 S 4.7876 8.2956 122.4491 58.2224 63.6361 174.1066 131 E 4.2266 9.0256 124.7567 56.0281 30.3580 176.0461 132 K 4.5235 8.4344 124.0541 55.2339 33.5084 177.6978 133 C 4.4501 8.9826 120.7966 57.5358 41.1291 173.6550 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 H 8.20 5.17 0.00 3.17 3.09 0.00 5.68 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 L 7.95 4.10 0.00 1.77 1.76 0.73 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 3 L 9.17 4.23 0.00 1.72 1.76 0.98 1.11 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 4 Q 7.99 4.25 0.00 1.91 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.89 0.00 0.00 0.00 0.00 0.00 2.39 2.24 0.00 5 F 8.17 4.49 0.00 3.32 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 R 8.24 3.77 0.00 2.10 2.13 0.00 3.18 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 7 K 7.80 4.14 0.00 2.27 2.12 0.00 1.95 0.00 0.00 1.79 0.00 0.00 3.04 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.57 1.58 7.81 8 M 8.33 4.62 0.00 2.20 2.47 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.48 0.00 9 I 7.91 3.78 1.83 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.55 0.66 0.00 0.00 10 K 8.12 4.38 0.00 1.96 1.97 0.00 1.69 0.00 0.00 1.69 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.32 7.81 11 K 8.03 3.78 0.00 2.00 1.81 0.00 1.40 0.00 0.00 0.61 0.00 0.00 2.60 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.30 0.95 7.81 12 M 8.16 4.32 0.00 2.20 2.26 0.00 0.00 0.00 0.00 0.00 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 3.32 0.00 13 T 8.34 4.29 4.47 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 1.42 0.00 0.00 14 G 8.18 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 0.00 0.00 0.00 0.00 *16 K 7.52 4.31 0.00 1.91 1.68 0.00 1.77 0.00 0.00 1.57 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.24 1.33 7.81 17 E 8.41 4.31 0.00 2.09 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 2.40 2.50 0.00 18 P 0.00 4.40 0.00 2.16 2.01 0.00 3.68 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 2.35 2.16 0.00 19 V 7.92 3.58 2.30 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 0.94 0.00 0.00 1.00 0.00 0.00 20 V 7.61 4.14 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 0.99 0.00 0.00 0.99 0.00 0.00 21 S 7.99 4.56 0.00 3.37 3.57 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 22 Y 7.78 4.56 0.00 2.96 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 A 8.35 3.85 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 F 7.94 5.23 0.00 3.23 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 Y 8.32 4.52 0.00 3.04 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 26 G 6.86 3.57 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 0.00 27 C 11.03 4.76 0.00 2.97 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 28 Y 8.52 4.89 0.00 3.28 3.05 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 29 C 7.69 4.39 0.00 3.30 3.37 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 0.00 0.00 0.00 0.00 30 G 8.31 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 0.00 0.00 0.00 31 S 9.10 3.32 0.00 4.00 4.22 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 32 G 9.74 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 33 G 8.12 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 0.00 0.00 0.00 34 R 7.45 4.36 0.00 1.79 1.80 0.00 3.25 0.00 0.00 3.19 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.47 0.00 35 G 8.97 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 0.00 0.00 0.00 0.00 36 K 8.47 4.84 0.00 1.69 1.65 0.00 1.75 0.00 0.00 1.66 0.00 0.00 2.93 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.24 1.33 7.81 37 P 0.00 4.50 0.00 1.93 2.00 0.00 3.55 0.00 0.00 3.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.48 0.00 38 K 9.08 3.73 0.00 1.46 0.87 0.00 1.26 0.00 0.00 0.96 0.00 0.00 3.02 0.00 0.00 2.75 0.00 0.00 0.00 0.00 0.30 0.25 7.81 39 N 7.40 4.77 0.00 2.90 2.80 0.00 0.00 6.03 7.52 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 40 A 8.88 4.02 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 41 T 8.01 4.16 4.10 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 0.99 0.00 0.00 42 D 8.49 4.54 0.00 2.99 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 43 R 8.09 4.06 0.00 2.05 2.14 0.00 3.14 0.00 0.00 3.18 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.77 0.00 44 C 7.98 4.23 0.00 3.36 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 C 8.36 4.34 0.00 3.40 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 46 F 8.09 3.81 0.00 2.45 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 47 V 7.87 3.07 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 0.86 0.00 0.00 0.95 0.00 0.00 48 H 8.10 3.72 0.00 3.12 3.27 0.00 5.64 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 D 7.80 4.18 0.00 2.89 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 50 C 7.41 4.14 0.00 2.71 2.87 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 0.00 0.00 0.00 51 C 8.06 4.26 0.00 2.91 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 52 Y 7.79 3.89 0.00 3.01 2.87 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 0.00 0.00 0.00 53 E 7.60 4.14 0.00 2.11 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 0.00 2.30 2.38 0.00 54 K 7.91 4.04 0.00 1.88 1.79 0.00 1.73 0.00 0.00 1.56 0.00 0.00 2.96 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.41 1.37 7.81 55 V 7.03 3.52 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 0.66 0.00 0.00 0.86 0.00 0.00 56 T 8.61 4.18 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 1.21 0.00 0.00 *59 G 7.80 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 0.00 0.00 0.00 *61 C 7.56 4.95 0.00 3.43 3.35 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 *67 D 8.42 4.73 0.00 2.79 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 68 P 0.00 3.85 0.00 0.49 1.34 0.00 3.61 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.54 0.00 69 K 7.75 3.55 0.00 1.30 0.74 0.00 1.51 0.00 0.00 1.48 0.00 0.00 2.95 0.00 0.00 3.07 0.00 0.00 0.00 0.00 0.30 0.92 7.81 70 W 7.56 4.82 0.00 3.41 3.14 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 71 D 8.03 4.74 0.00 2.87 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 72 D 8.67 4.53 0.00 2.68 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 73 Y 8.22 4.87 0.00 2.94 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 74 T 8.47 5.02 4.32 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 1.29 0.00 0.00 75 Y 8.49 5.49 0.00 3.00 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 76 S 9.08 4.37 0.00 3.77 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 77 W 8.55 4.76 0.00 3.35 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 78 K 8.04 3.80 0.00 1.73 1.78 0.00 1.86 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.45 1.46 7.81 79 N 9.15 4.12 0.00 2.99 2.93 0.00 0.00 7.02 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 80 G 8.59 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 0.00 0.00 0.00 0.00 81 T 7.67 4.85 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 1.19 0.00 0.00 82 I 7.85 3.40 1.50 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.36 0.70 0.00 0.00 83 V 9.32 4.18 2.09 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 0.87 0.00 0.00 0.97 0.00 0.00 84 C 8.71 4.72 0.00 2.93 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 85 G 8.97 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 86 G 8.78 4.01 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 0.00 0.00 0.00 *88 D 8.08 4.93 0.00 2.71 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 89 D 7.73 4.64 0.00 2.71 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.29 0.00 2.17 2.04 0.00 3.63 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.11 0.00 91 C 8.33 4.20 0.00 2.98 3.15 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 92 K 8.10 3.92 0.00 1.86 1.91 0.00 1.91 0.00 0.00 1.78 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.75 1.52 7.81 93 K 8.06 3.81 0.00 1.92 1.90 0.00 1.77 0.00 0.00 1.53 0.00 0.00 2.84 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.36 1.35 7.81 94 E 8.26 3.80 0.00 2.20 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 2.22 2.29 0.00 95 V 7.60 3.53 1.71 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 0.75 0.00 0.00 0.93 0.00 0.00 96 C 7.89 3.14 0.00 1.99 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 97 E 7.96 3.69 0.00 2.06 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 2.39 2.38 0.00 98 C 7.65 4.06 0.00 3.18 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 99 D 7.75 3.50 0.00 2.60 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 K 8.13 3.75 0.00 1.59 1.78 0.00 1.60 0.00 0.00 1.52 0.00 0.00 2.92 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.28 1.25 7.81 101 A 7.84 3.86 1.25 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 0.00 0.00 0.00 102 A 7.67 3.43 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 0.00 103 A 7.91 4.00 1.48 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 0.00 104 I 7.48 3.64 2.02 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.55 0.88 0.00 0.00 105 C 8.07 4.12 0.00 2.94 2.89 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 0.00 106 F 7.95 4.45 0.00 2.95 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 R 7.98 4.12 0.00 2.07 2.15 0.00 3.30 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 2.08 0.00 108 D 8.29 4.50 0.00 2.71 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 N 7.86 4.92 0.00 2.80 2.91 0.00 0.00 6.43 7.86 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 0.00 110 L 7.75 4.03 0.00 2.06 1.75 0.91 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 111 K 8.21 4.08 0.00 1.96 1.98 0.00 1.64 0.00 0.00 1.80 0.00 0.00 3.11 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.49 7.81 112 T 7.94 4.52 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 1.28 0.00 0.00 113 Y 8.00 4.27 0.00 3.03 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 0.00 114 K 8.93 4.60 0.00 1.87 1.43 0.00 2.04 0.00 0.00 1.99 0.00 0.00 3.06 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.37 1.45 7.81 115 K 8.64 4.18 0.00 1.89 1.81 0.00 1.73 0.00 0.00 1.89 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.53 1.54 7.81 116 R 7.56 3.99 0.00 1.71 1.81 0.00 2.45 0.00 0.00 2.92 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.50 0.00 117 Y 7.24 4.49 0.00 1.91 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 0.00 0.00 0.00 118 M 7.05 4.27 0.00 2.40 2.19 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.68 0.00 119 A 8.23 3.76 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 0.00 120 Y 8.10 4.16 0.00 3.07 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 0.00 121 P 0.00 4.36 0.00 1.95 1.81 0.00 2.40 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.89 0.00 122 D 8.75 4.33 0.00 2.73 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *124 I 7.55 4.05 1.85 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 1.38 0.38 0.90 0.00 0.00 125 L 7.46 4.26 0.00 1.69 1.81 0.55 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 126 C 8.50 4.62 0.00 3.06 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 0.00 127 S 8.48 4.30 0.00 3.81 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 0.00 128 S 8.53 4.27 0.00 3.90 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 K 7.70 4.35 0.00 1.82 1.71 0.00 1.61 0.00 0.00 1.82 0.00 0.00 2.97 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.43 1.50 7.81 130 S 8.30 4.79 0.00 3.88 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 0.00 131 E 9.03 4.23 0.00 1.73 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 2.13 2.17 0.00 132 K 8.43 4.52 0.00 1.70 1.77 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.05 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.44 1.57 7.81 133 C 8.98 4.45 0.00 2.95 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 * Residues marked with a * may have inaccurate shift predictions.