NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3785 8.3344 115.2889 58.3346 63.7390 172.4432 3 H 4.7098 8.2611 125.2498 53.0835 32.1538 172.7211 4 P 4.2306 0.0000 0.0000 66.0075 32.0133 178.0966 5 D 4.5354 8.3729 116.5298 56.5248 40.7291 178.1269 6 L 3.9425 8.1117 121.6682 58.1471 41.7546 178.5660 7 N 4.3825 7.8321 115.4643 56.0654 38.7825 177.2522 8 K 4.1477 8.2446 120.1877 59.2067 32.2807 178.8502 9 L 4.0484 8.0149 120.1658 58.5823 41.7314 179.0358 10 L 4.1210 7.6957 116.9159 57.7449 41.5232 179.1234 11 E 4.1883 7.8376 117.6388 59.4246 29.7095 178.9841 12 L 4.2880 8.1178 118.5720 57.0721 41.7597 178.7369 13 W 4.2710 8.2910 128.7248 60.2344 30.6735 176.0923 14 P 4.3209 0.0000 0.0000 65.8618 30.3704 177.4009 15 H 4.5059 8.6352 116.3065 58.0629 28.9117 177.5235 16 I 3.5401 7.7916 122.0657 64.4330 36.9620 178.1288 17 Q 3.7726 7.6066 119.7601 59.3349 28.3131 178.1892 18 E 4.0001 7.7340 118.1289 59.2918 29.4984 178.7682 19 Y 4.1632 7.8841 119.8466 60.7449 38.8332 177.5688 20 Q 3.7777 8.3500 120.4319 58.7135 28.9051 177.7088 21 D 4.3458 7.8514 120.0968 56.8074 40.6115 178.3714 22 L 3.8958 7.1718 119.1283 57.8585 42.3279 178.4463 23 A 3.9332 7.4940 120.5635 54.9477 18.4186 179.1136 24 L 4.5438 7.4268 120.0032 57.7828 41.8933 179.2679 25 K 3.9973 7.5888 117.7918 58.5323 32.1992 176.6048 26 H 4.7298 8.2821 116.6886 55.3811 29.2075 175.7748 27 G 3.9683 7.9954 108.7839 45.4781 0.0000 174.5782 28 I 4.1808 7.2819 120.8715 60.4498 38.3660 176.1034 29 N 4.4218 8.6481 121.5904 54.2590 39.4989 175.0547 30 D 4.6363 7.6561 116.6429 52.1935 43.6579 175.0675 31 I 3.8328 7.8649 119.5204 62.3794 38.2429 176.7979 32 F 4.9857 7.9869 119.5252 57.5163 38.9444 175.2469 33 Q 4.6099 7.4066 119.1861 54.9940 32.5725 174.1505 34 D 4.4551 9.6075 116.7433 55.8011 38.8008 173.8939 35 N 4.2064 8.2700 110.5032 54.3606 36.5919 176.8191 36 G 3.9942 8.8235 107.7915 48.4099 0.0000 176.5660 37 G 3.6426 7.8724 106.9081 46.9313 0.0000 175.4742 38 K 4.1802 8.1333 120.7747 58.9110 32.0704 178.6173 39 L 3.9377 8.0291 120.3514 58.2410 41.9663 178.5279 40 L 3.9352 7.5942 119.6068 58.4045 41.8575 179.1399 41 Q 3.9201 8.0581 118.9090 59.1272 29.2526 177.8001 42 V 3.4787 7.6917 118.7185 66.1231 31.5159 178.0069 43 L 3.9432 8.3709 118.7727 57.9371 41.2703 179.6299 44 L 4.0859 7.7977 117.6316 57.5310 41.5427 179.4649 45 I 3.8668 7.7515 119.7033 64.4941 37.1981 178.0649 46 T 4.1933 7.7753 109.1984 62.3365 69.0017 175.7258 47 G 3.8490 8.3738 108.8789 45.2183 0.0000 173.1305 48 L 4.6034 7.4602 119.2598 53.8140 43.8281 176.1472 49 T 4.6429 8.5866 115.5176 62.2270 72.4732 174.1554 50 V 4.3816 8.5320 120.0194 60.8178 32.5260 175.8575 51 L 4.6555 8.3004 124.6463 51.8626 43.8536 174.5228 52 P 4.1922 0.0000 0.0000 64.1975 31.5693 176.4461 53 G 3.6528 8.7541 112.2874 46.5085 0.0000 173.0434 54 R 4.4439 7.7479 114.3864 54.1979 31.8447 174.6581 55 E 4.3937 8.3296 118.7059 55.0768 31.4785 176.9921 56 G 3.8897 8.5216 115.7576 44.8665 0.0000 173.6390 57 N 4.6828 8.0845 114.9048 52.1842 36.9012 173.4232 58 D 5.1443 7.9186 119.7359 52.6160 43.2929 175.9302 59 A 5.0540 8.7005 122.8006 50.3853 23.2919 175.2271 60 V 5.6609 8.9531 112.4555 58.7001 36.2275 176.4478 61 D 5.0576 8.5398 122.7197 52.8825 41.6644 177.0223 62 N 4.7764 8.7165 118.5670 54.2165 38.0701 175.5512 63 A 4.5934 8.2054 117.4587 52.1625 20.6374 177.0918 64 G 4.0973 8.5500 107.7242 46.3458 0.0000 174.9496 65 Q 4.0082 7.8832 119.3265 56.4548 29.4515 176.1536 66 E 5.0666 8.5632 122.9798 55.5336 31.8810 174.8681 67 Y 4.9939 8.8611 118.3640 56.5000 43.2160 173.5490 68 E 4.6175 8.8001 122.4092 54.4079 31.7417 174.4341 69 L 5.1252 7.9387 126.9857 53.0150 43.7449 176.1079 70 K 4.8951 8.8508 122.0792 54.8053 36.2820 175.4202 71 S 5.5673 8.8764 117.6411 57.1095 66.9540 173.2630 72 I 4.4842 8.8119 122.8908 59.1936 42.0126 173.5380 73 N 5.4516 8.5586 127.0773 52.0438 39.6354 175.0242 74 I 4.3338 8.6416 120.7284 62.1367 37.5798 177.0623 75 D 4.5248 8.5374 122.7459 56.2434 41.1903 176.8226 76 L 4.4984 8.0167 117.1424 55.7908 42.9777 176.0413 77 T 4.7611 7.6502 105.8802 60.0095 71.9888 173.6957 78 K 4.6679 8.5775 117.3731 55.8438 34.2891 176.0263 79 G 4.4978 7.8834 107.1854 44.0593 0.0000 173.0167 80 F 4.5021 9.5793 124.0288 57.6655 40.1484 175.4440 81 S 4.4683 8.8422 118.7060 59.2534 63.6241 172.5534 82 T 4.5843 9.8705 108.6974 62.0141 70.8928 173.4170 83 H 4.8160 7.7604 117.4508 53.7820 33.6957 173.7760 84 H 4.3296 8.5582 124.5210 58.7392 30.0732 175.6003 85 H 4.9225 7.6463 114.8480 55.4034 29.8223 172.3641 86 M 4.2956 8.9414 122.5839 54.8974 34.2765 174.2270 87 N 3.1847 8.1079 119.4296 50.4543 39.5894 173.3109 88 P 3.9569 0.0000 0.0000 65.8790 30.9632 178.8446 89 V 3.4591 7.3272 115.2263 66.1238 31.8745 177.7244 90 I 3.7225 7.7266 119.3851 64.3541 36.8835 178.4515 91 I 3.5928 7.5100 120.0898 64.3025 36.6641 178.2184 92 A 4.0146 7.8178 120.6767 55.0972 18.1684 179.5275 93 K 4.0708 7.6904 118.3419 60.3319 32.4515 179.2812 *94 Y 4.2862 7.9933 120.0995 61.5153 36.9535 180.3089 95 R 3.9411 7.8863 118.8971 59.5380 30.2377 177.7801 96 Q 4.2654 8.0489 114.9111 57.3161 29.4295 176.3159 97 V 4.3736 7.4175 110.9004 59.1413 33.5354 174.4845 98 P 4.9111 0.0000 0.0000 62.5503 32.9411 175.1235 99 W 5.4706 9.4008 120.4560 55.1238 33.1406 174.6827 100 I 4.9507 9.1406 123.5980 59.6006 39.8781 174.5081 101 F 5.6067 9.5808 125.1396 55.7439 41.9492 174.0126 102 A 5.3454 9.2795 125.6082 50.2118 22.1273 175.0483 103 I 4.9517 8.8895 122.2086 59.8041 39.9636 174.3187 104 Y 5.0597 9.3233 125.1724 56.3314 41.2419 175.4658 105 R 4.0488 9.5547 125.2735 56.8268 29.1043 177.7085 106 G 3.9078 9.2751 115.6482 45.1246 0.0000 171.2915 107 I 4.3141 8.5608 122.8472 60.3431 40.4317 175.4769 108 A 4.4977 7.9840 125.0573 50.7192 19.5209 176.4390 109 I 3.8106 8.4082 123.7843 60.8861 38.8976 174.2279 110 E 4.6417 9.0834 128.5228 57.5859 30.9655 175.5545 111 A 4.9756 7.6635 118.7489 50.7804 23.2691 174.6981 112 I 5.0795 8.4783 119.5752 59.8179 40.8826 174.0365 113 Y 5.0922 9.4442 125.3694 56.1450 40.9146 174.8714 114 R 5.0509 8.7798 124.8646 55.4690 32.2073 174.9561 115 L 5.2739 9.2115 125.2747 53.0368 45.5963 176.1458 116 E 4.6477 8.8050 122.3765 55.0574 30.8575 175.7504 117 P 4.2923 0.0000 0.0000 65.9291 31.6010 178.4395 118 K 3.8069 8.4319 118.2283 60.1515 31.5979 178.1768 119 D 4.4060 8.1138 117.6485 56.7430 40.9419 177.8075 120 L 4.0566 7.8498 117.9596 55.0745 41.7102 178.3525 121 E 3.8233 7.7170 120.8691 59.1488 29.7700 178.0058 122 F 3.9931 8.1878 120.2021 61.7522 39.1796 176.7417 123 Y 2.8327 7.0354 115.2526 60.6482 37.8088 177.3737 124 Y 4.4179 6.8698 117.3770 61.0307 37.8311 178.4993 125 D 4.2971 7.8052 119.8915 57.2810 40.9701 178.3636 126 K 3.6793 6.9577 118.6995 59.4801 31.9577 178.7358 127 W 4.4286 7.6489 118.3115 59.7992 29.1061 177.9144 128 E 3.8821 8.3886 119.1612 59.4897 29.0730 178.7673 129 R 4.0975 8.4893 118.9049 59.4535 29.8942 178.2691 130 K 3.9640 8.1278 117.9971 59.2508 32.5897 177.8366 131 W 4.5350 8.6371 129.1706 61.1713 30.4906 177.3095 132 Y 4.0153 7.6999 115.6853 60.9253 38.0614 178.7020 133 S 4.8781 8.1884 116.0562 57.4120 60.7594 173.7969 134 D 4.3793 7.8725 118.5233 54.4017 45.7310 175.4645 135 G 3.8083 8.0331 106.9880 46.8289 0.0000 173.1305 136 H 2.5800 7.0473 111.8382 56.0167 26.6180 175.1958 137 K 4.4245 6.8968 117.8070 54.0808 34.4794 174.4696 138 D 5.0011 8.8128 125.4663 54.1700 41.4208 176.3016 139 I 3.7129 8.5716 125.5046 61.6918 38.3766 175.3410 140 N 4.9150 8.8671 126.1632 52.4159 38.0424 173.4552 141 N 4.1034 8.3613 126.0735 53.5494 37.5647 171.9962 142 P 4.6051 0.0000 0.0000 62.6498 32.9864 177.3675 143 K 4.9842 8.6365 119.6825 54.8768 35.2811 175.5017 144 I 3.9860 8.1311 123.9456 58.8946 39.1637 173.8330 145 P 4.7193 0.0000 0.0000 62.3509 32.0794 177.5599 146 V 3.8655 8.8685 123.1830 66.1645 31.3243 178.2733 147 K 3.9396 8.0456 118.9814 59.4465 32.0577 178.0590 148 Y 4.1186 7.8932 119.4769 60.6961 38.8474 177.8971 149 V 3.0832 7.6061 118.9760 66.0750 31.2505 177.9883 150 M 2.9513 7.3302 117.3882 57.8845 31.8140 178.0651 151 E 3.9885 7.8187 118.5366 59.2286 29.9160 177.8520 152 H 4.4494 7.9065 114.9861 57.8401 29.4831 175.8500 153 G 4.0158 8.0281 107.4114 45.7863 0.0000 172.6985 154 T 4.6796 8.6748 114.0842 59.6874 70.2355 173.5386 155 K 3.1415 8.8024 130.9525 56.9692 32.2685 175.9866 156 I 4.3606 8.0790 120.3767 60.2866 38.6281 175.2535 157 Y 4.0904 7.4246 129.0266 58.6515 38.5968 173.2479 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 S 8.33 4.38 0.00 3.83 3.82 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 0.00 0.00 0.00 3 H 8.26 4.71 0.00 3.25 3.09 0.00 5.74 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 P 0.00 4.23 0.00 2.15 2.07 0.00 3.09 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.12 0.00 5 D 8.37 4.54 0.00 2.81 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 6 L 8.11 3.94 0.00 1.80 1.79 0.87 0.63 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 7 N 7.83 4.38 0.00 2.74 2.88 0.00 0.00 7.06 8.59 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 8 K 8.24 4.15 0.00 1.99 1.88 0.00 1.70 0.00 0.00 1.59 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.46 7.81 9 L 8.01 4.05 0.00 1.79 1.88 1.35 0.67 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 10 L 7.70 4.12 0.00 1.70 1.73 0.88 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 11 E 7.84 4.19 0.00 2.18 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 0.00 2.38 2.56 0.00 12 L 8.12 4.29 0.00 1.82 1.78 0.97 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 13 W 8.29 4.27 0.00 3.52 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 14 P 0.00 4.32 0.00 2.24 2.37 0.00 3.99 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 15 H 8.64 4.51 0.00 3.38 3.35 0.00 5.82 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 16 I 7.79 3.54 1.18 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.58 0.45 0.00 0.00 17 Q 7.61 3.77 0.00 1.99 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.93 0.00 0.00 0.00 0.00 0.00 2.42 2.50 0.00 18 E 7.73 4.00 0.00 2.34 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 2.33 2.31 0.00 19 Y 7.88 4.16 0.00 3.06 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 20 Q 8.35 3.78 0.00 2.07 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.43 0.00 0.00 0.00 0.00 0.00 2.02 2.25 0.00 21 D 7.85 4.35 0.00 2.89 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 22 L 7.17 3.90 0.00 1.60 1.57 0.93 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 23 A 7.49 3.93 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.43 4.54 0.00 1.86 1.74 0.90 0.53 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 25 K 7.59 4.00 0.00 1.78 2.04 0.00 1.78 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.26 1.40 7.81 26 H 8.28 4.73 0.00 3.03 3.23 0.00 5.94 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.00 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 0.00 0.00 0.00 28 I 7.28 4.18 1.75 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 1.34 0.37 0.82 0.00 0.00 29 N 8.65 4.42 0.00 2.66 2.82 0.00 0.00 6.69 8.01 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 30 D 7.66 4.64 0.00 2.54 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 31 I 7.86 3.83 1.70 0.00 0.00 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 0.60 -0.36 0.60 0.00 0.00 32 F 7.99 4.99 0.00 3.23 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 33 Q 7.41 4.61 0.00 2.06 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.30 0.00 0.00 0.00 0.00 0.00 2.39 2.55 0.00 34 D 9.61 4.46 0.00 2.74 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 N 8.27 4.21 0.00 2.90 2.84 0.00 0.00 6.82 7.60 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 36 G 8.82 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 0.00 0.00 0.00 37 G 7.87 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 38 K 8.13 4.18 0.00 1.60 1.30 0.00 1.35 0.00 0.00 0.61 0.00 0.00 2.55 0.00 0.00 2.76 0.00 0.00 0.00 0.00 0.85 1.17 7.81 39 L 8.03 3.94 0.00 1.99 1.63 0.93 0.50 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 40 L 7.59 3.94 0.00 1.77 1.62 0.77 0.29 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 41 Q 8.06 3.92 0.00 2.32 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.66 0.00 0.00 0.00 0.00 0.00 2.42 2.47 0.00 42 V 7.69 3.48 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 0.94 0.00 0.00 1.09 0.00 0.00 43 L 8.37 3.94 0.00 1.78 1.66 0.89 0.65 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 44 L 7.80 4.09 0.00 1.61 1.68 0.80 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 45 I 7.75 3.87 1.67 0.00 0.00 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 1.48 0.60 0.75 0.00 0.00 46 T 7.78 4.19 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 1.16 0.00 0.00 47 G 8.37 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 48 L 7.46 4.60 0.00 1.47 1.57 0.64 0.55 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 49 T 8.59 4.64 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 1.21 0.00 0.00 50 V 8.53 4.38 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 0.70 0.00 0.00 0.94 0.00 0.00 51 L 8.30 4.66 0.00 1.60 1.56 0.92 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.19 0.00 2.15 2.05 0.00 3.80 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 53 G 8.75 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 54 R 7.75 4.44 0.00 1.89 1.92 0.00 3.04 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.70 0.00 55 E 8.33 4.39 0.00 1.88 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 2.15 2.23 0.00 56 G 8.52 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 57 N 8.08 4.68 0.00 2.59 2.73 0.00 0.00 6.95 8.06 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 58 D 7.92 5.14 0.00 2.49 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 59 A 8.70 5.05 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 60 V 8.95 5.66 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.02 0.00 0.00 61 D 8.54 5.06 0.00 2.89 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 62 N 8.72 4.78 0.00 2.76 2.89 0.00 0.00 6.48 7.36 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 63 A 8.21 4.59 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 64 G 8.55 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 0.00 0.00 0.00 0.00 65 Q 7.88 4.01 0.00 2.32 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.66 0.00 0.00 0.00 0.00 0.00 2.33 2.43 0.00 66 E 8.56 5.07 0.00 1.77 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 2.23 2.47 0.00 67 Y 8.86 4.99 0.00 2.80 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 68 E 8.80 4.62 0.00 1.38 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 1.47 1.47 0.00 69 L 7.94 5.13 0.00 1.56 1.54 0.87 0.92 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 70 K 8.85 4.90 0.00 1.64 2.12 0.00 1.95 0.00 0.00 1.68 0.00 0.00 2.54 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.15 1.80 7.81 71 S 8.88 5.57 0.00 3.79 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 72 I 8.81 4.48 0.65 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 1.14 0.36 0.00 0.00 73 N 8.56 5.45 0.00 2.79 2.67 0.00 0.00 6.88 7.45 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 74 I 8.64 4.33 1.88 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.15 0.90 0.00 0.00 75 D 8.54 4.52 0.00 2.84 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 76 L 8.02 4.50 0.00 1.60 1.67 0.91 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 77 T 7.65 4.76 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 1.21 0.00 0.00 78 K 8.58 4.67 0.00 1.67 1.83 0.00 1.63 0.00 0.00 1.82 0.00 0.00 2.87 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.41 1.36 7.81 79 G 7.88 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 0.00 0.00 0.00 0.00 80 F 9.58 4.50 0.00 3.19 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 81 S 8.84 4.47 0.00 3.83 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 82 T 9.87 4.58 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 1.47 0.00 0.00 83 H 7.76 4.82 0.00 3.03 3.00 0.00 5.67 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 84 H 8.56 4.33 0.00 3.06 3.27 0.00 5.80 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 H 7.65 4.92 0.00 3.09 3.32 0.00 5.75 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 86 M 8.94 4.30 0.00 1.84 1.56 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 1.77 0.00 87 N 8.11 3.18 0.00 1.59 2.59 0.00 0.00 5.96 7.97 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 88 P 0.00 3.96 0.00 1.83 2.00 0.00 2.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.68 0.00 89 V 7.33 3.46 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 0.79 0.00 0.00 0.86 0.00 0.00 90 I 7.73 3.72 1.79 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.98 0.71 0.00 0.00 91 I 7.51 3.59 1.89 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.65 0.54 0.00 0.00 92 A 7.82 4.01 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 93 K 7.69 4.07 0.00 1.82 1.81 0.00 1.62 0.00 0.00 1.65 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.54 7.81 *94 Y 7.99 4.29 0.00 2.32 2.29 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 95 R 7.89 3.94 0.00 1.86 2.00 0.00 3.09 0.00 0.00 3.24 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.64 0.00 96 Q 8.05 4.27 0.00 2.05 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.83 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 97 V 7.42 4.37 2.19 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 0.63 0.00 0.00 1.04 0.00 0.00 98 P 0.00 4.91 0.00 2.29 2.14 0.00 3.35 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 2.08 0.00 99 W 9.40 5.47 0.00 3.16 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 0.00 100 I 9.14 4.95 1.86 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 1.32 1.08 0.94 0.00 0.00 101 F 9.58 5.61 0.00 2.90 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 0.00 102 A 9.28 5.35 1.22 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 0.00 0.00 103 I 8.89 4.95 1.95 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.08 0.96 0.00 0.00 104 Y 9.32 5.06 0.00 2.86 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 0.00 105 R 9.55 4.05 0.00 1.90 1.88 0.00 3.19 0.00 0.00 3.20 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 106 G 9.28 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 0.00 0.00 0.00 107 I 8.56 4.31 1.87 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.97 0.89 0.00 0.00 108 A 7.98 4.50 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 0.00 109 I 8.41 3.81 1.79 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 1.01 0.04 0.84 0.00 0.00 110 E 9.08 4.64 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.28 0.00 111 A 7.66 4.98 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 0.00 112 I 8.48 5.08 1.91 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.64 0.94 0.00 0.00 113 Y 9.44 5.09 0.00 2.93 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 0.00 114 R 8.78 5.05 0.00 2.02 1.89 0.00 3.24 0.00 0.00 3.38 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.81 0.00 115 L 9.21 5.27 0.00 1.97 1.65 0.69 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 116 E 8.80 4.65 0.00 2.03 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 2.44 2.31 0.00 117 P 0.00 4.29 0.00 2.26 2.49 0.00 3.68 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.21 0.00 118 K 8.43 3.81 0.00 1.84 1.85 0.00 1.72 0.00 0.00 1.83 0.00 0.00 2.98 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.53 1.58 7.81 119 D 8.11 4.41 0.00 2.78 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 0.00 120 L 7.85 4.06 0.00 1.44 0.69 0.18 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 121 E 7.72 3.82 0.00 2.23 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 2.35 2.41 0.00 122 F 8.19 3.99 0.00 2.98 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 0.00 123 Y 7.04 2.83 0.00 2.44 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 0.00 124 Y 6.87 4.42 0.00 2.89 2.90 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 0.00 125 D 7.81 4.30 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 0.00 126 K 6.96 3.68 0.00 1.22 1.31 0.00 1.21 0.00 0.00 1.34 0.00 0.00 2.97 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.37 1.39 7.81 127 W 7.65 4.43 0.00 3.66 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 0.00 128 E 8.39 3.88 0.00 2.24 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 2.46 2.30 0.00 129 R 8.49 4.10 0.00 2.07 2.16 0.00 3.18 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.74 0.00 130 K 8.13 3.96 0.00 2.05 2.21 0.00 2.03 0.00 0.00 1.80 0.00 0.00 3.07 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.54 7.81 131 W 8.64 4.53 0.00 3.39 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 0.00 132 Y 7.70 4.02 0.00 3.28 2.92 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 0.00 133 S 8.19 4.88 0.00 3.93 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 0.00 134 D 7.87 4.38 0.00 2.76 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 G 8.03 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 0.00 136 H 7.05 2.58 0.00 2.87 2.57 0.00 5.81 0.00 0.00 0.00 0.00 8.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 137 K 6.90 4.42 0.00 1.59 1.76 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.34 1.41 7.81 138 D 8.81 5.00 0.00 2.75 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 0.00 139 I 8.57 3.71 1.73 0.00 0.00 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 1.32 1.03 0.87 0.00 0.00 140 N 8.87 4.91 0.00 2.70 2.73 0.00 0.00 7.15 7.79 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 0.00 141 N 8.36 4.10 0.00 2.72 2.69 0.00 0.00 7.16 7.42 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 0.00 142 P 0.00 4.61 0.00 2.34 1.96 0.00 3.43 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.81 0.00 143 K 8.64 4.98 0.00 1.69 1.82 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.91 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.60 1.63 7.81 144 I 8.13 3.99 1.96 0.00 0.00 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 0.79 0.85 0.67 0.00 0.00 145 P 0.00 4.72 0.00 2.29 2.06 0.00 3.55 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 2.20 2.14 0.00 146 V 8.87 3.87 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 1.04 0.00 0.00 147 K 8.05 3.94 0.00 1.86 1.84 0.00 1.83 0.00 0.00 1.76 0.00 0.00 2.90 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.51 1.45 7.81 148 Y 7.89 4.12 0.00 3.10 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 0.00 149 V 7.61 3.08 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 -0.02 0.00 0.00 0.25 0.00 0.00 150 M 7.33 2.95 0.00 1.85 2.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 1.75 0.00 151 E 7.82 3.99 0.00 1.90 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 2.12 2.20 0.00 152 H 7.91 4.45 0.00 2.56 2.97 0.00 5.71 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 G 8.03 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 0.00 154 T 8.67 4.68 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 155 K 8.80 3.14 0.00 1.00 1.46 0.00 1.62 0.00 0.00 1.60 0.00 0.00 2.73 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.13 0.85 7.81 156 I 8.08 4.36 1.87 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 1.15 0.92 0.98 0.00 0.00 157 Y 7.42 4.09 0.00 2.86 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.