NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4185 8.3049 118.1883 54.6718 32.7255 174.7447 2 T 3.6883 8.1152 116.1491 63.5186 69.4345 170.0920 3 E 4.9379 9.2058 125.9121 54.6251 33.2323 174.6439 4 Y 4.7037 8.8160 121.5749 56.2672 40.7213 175.4378 5 K 4.7354 9.4892 126.1955 55.6236 32.6847 175.8436 6 L 5.0196 8.7361 125.7294 52.9525 44.4384 176.0445 7 V 4.6764 8.1690 121.6826 61.0882 34.5349 174.1491 8 V 4.6584 8.6373 128.0203 61.5709 33.0819 174.9091 9 V 4.3861 9.9278 120.7982 58.9431 35.9240 175.1227 10 G 3.9203 8.2865 108.7175 43.5130 0.0000 172.4930 11 A 4.4281 7.4969 122.4982 51.0260 18.9273 177.4141 12 G 3.7020 8.5179 109.0926 47.0010 0.0000 174.4077 13 G 3.9306 8.8734 111.0879 45.7617 0.0000 174.7023 14 V 3.7565 7.3074 111.6913 62.1213 31.9459 177.0476 15 G 4.2723 8.3867 109.5964 45.6555 0.0000 176.0033 16 K 3.8953 8.4933 120.8110 59.4449 32.0521 179.2019 17 S 4.3266 8.2480 115.8772 60.9950 62.8595 176.3723 18 A 4.0494 7.9739 123.0017 55.1331 18.1561 179.5593 19 L 3.9911 8.1762 117.5247 58.3181 41.7202 179.9149 20 T 3.6773 7.8531 115.5641 66.6604 68.2990 176.9614 21 I 3.4504 8.0111 122.1550 63.9659 36.4895 178.3047 22 Q 4.0630 7.9653 121.8861 58.4648 28.7063 178.0184 23 L 3.7609 7.4105 119.8203 58.2351 42.1528 178.5698 24 I 3.9519 7.3800 117.8958 63.0631 37.4509 176.8049 25 Q 4.4569 8.2977 115.5600 54.7754 29.3916 174.9534 26 N 4.3411 8.1240 114.0898 52.4446 36.9007 173.4634 27 H 4.7562 7.5559 109.5823 54.6509 31.2956 172.0780 28 F 4.6173 8.6684 123.3087 56.7768 39.7315 175.7340 29 V 3.6097 8.0165 128.8781 62.2951 30.9935 175.7034 30 D 4.2628 7.5929 130.9679 51.3663 39.7823 174.6679 31 E 4.6342 7.0558 117.2684 54.9721 32.6651 175.0532 32 Y 4.2046 8.4969 121.7356 57.5572 39.0974 175.8236 33 D 4.7167 7.8460 125.9460 52.2177 42.5570 171.7731 34 P 4.1012 0.0000 0.0000 62.8314 32.2544 176.3022 35 T 4.3722 8.2418 119.1312 63.0155 69.5755 174.2004 36 I 4.0938 7.8745 125.6318 61.2830 38.3874 175.6208 37 E 4.8572 7.2642 116.3754 55.8000 32.2786 174.2171 38 D 5.0312 8.8082 127.0894 52.5281 44.8166 175.1550 39 S 5.2770 8.3770 116.9516 56.9755 66.2639 173.1083 40 Y 4.6410 9.2465 120.9101 56.2703 41.4063 174.4834 41 R 5.1667 8.7713 123.0755 54.2500 32.7519 175.3192 42 K 4.6226 8.8731 124.8383 54.8267 36.0395 174.9573 43 Q 4.6990 8.7657 126.5215 55.9580 29.7311 175.5018 44 V 4.5781 8.9743 116.3628 59.9773 37.2296 173.9509 45 V 4.7095 8.2945 120.3239 61.4833 33.8580 174.8007 46 I 4.0448 8.3050 129.0978 60.2444 38.9692 175.6066 47 D 4.4111 9.6055 126.5696 55.3939 38.1140 175.2217 48 G 3.9039 8.4149 106.3774 45.3172 0.0000 173.4951 49 E 4.4037 7.8092 121.7643 54.8669 30.5593 174.8160 50 T 4.8061 8.4254 123.7656 63.5964 69.2590 173.5983 51 C 4.8947 9.1919 120.3131 57.0798 34.1400 172.2247 52 L 5.0511 8.8211 121.7169 53.3403 44.1576 174.8515 53 L 4.7477 8.9089 127.1577 53.7822 43.4742 175.1970 54 D 5.2097 9.1725 125.2713 52.7891 42.6290 174.1870 55 I 4.9049 9.0835 127.6266 59.5174 39.5717 174.5176 56 L 4.9039 8.9438 129.9988 53.5079 43.8175 174.5168 57 D 5.0713 9.4425 128.0666 53.2870 42.2950 175.9495 58 T 4.3620 7.9096 115.8293 60.3043 70.9975 173.9694 59 A 4.3666 8.4806 123.5414 50.8244 19.7135 178.8254 60 G 3.8276 8.2375 112.0288 44.3270 0.0000 173.3853 *68 R 3.0979 7.7641 121.8870 56.3170 32.8783 177.9360 69 D 4.2389 7.9979 117.0557 57.5549 40.1643 178.7371 70 Q 3.9645 7.9319 119.2655 59.5370 29.2671 177.9582 71 Y 4.3759 7.7007 117.7759 60.0669 38.0415 177.5023 72 M 4.7042 7.8788 120.4111 58.2359 32.0796 178.2574 73 R 4.1162 7.9880 118.7168 59.5274 30.4012 178.2604 74 T 4.2781 7.6894 107.3393 62.7902 69.5446 175.6040 75 G 3.5400 7.6027 110.5886 45.7280 0.0000 173.0594 76 E 4.4212 8.8357 122.6023 57.4652 30.9795 176.8858 77 G 4.3373 7.4817 104.6092 44.5437 0.0000 171.7087 78 F 5.4716 9.1875 120.1895 55.3606 43.2074 174.0764 79 L 4.8602 8.8286 123.2778 53.5930 43.4015 175.5728 80 C 4.8324 8.9957 123.6905 58.5230 29.2399 172.9537 81 V 4.9677 8.7376 125.5638 61.1257 33.5021 174.6232 82 F 5.1394 8.9030 121.1162 55.2767 42.3362 172.7868 83 A 5.1890 8.8904 120.9987 49.9021 21.0335 178.0265 84 I 4.0529 8.7850 115.7641 62.5359 37.7786 176.9417 85 N 4.9592 8.1130 117.4693 52.4995 37.4822 174.3807 86 N 4.9080 8.3900 118.3488 51.3834 39.7611 174.5934 87 T 3.9856 8.2921 120.6109 66.1225 68.6246 175.9169 88 K 4.1471 8.1707 121.3674 59.6723 32.0472 178.8237 89 S 4.4556 7.8257 113.5358 61.3952 63.2685 176.0272 90 F 4.0811 8.1595 123.8913 61.1436 39.0245 176.9504 91 E 3.8129 8.2544 117.0644 59.1988 29.5860 178.7236 92 D 4.5043 8.1624 118.8614 56.5617 40.7631 178.3746 93 I 3.9064 7.4175 120.7033 64.9643 37.0577 177.2148 94 H 4.1754 8.2086 119.4480 58.8993 29.5060 176.9398 95 Q 3.8234 7.9532 119.1732 58.9982 28.1011 178.4394 96 Y 3.9227 7.7052 117.2581 60.8784 38.0388 178.0185 97 R 3.7383 8.1905 119.8921 59.6819 30.1225 178.3572 98 E 3.8102 8.1675 118.4061 59.3536 29.3065 179.2321 99 Q 3.8685 7.9733 119.6255 59.0879 29.1001 178.3087 100 I 3.4438 7.7093 120.9039 64.1996 37.0464 178.5753 101 K 4.3090 7.8522 120.6291 58.8506 31.7822 179.7025 102 R 3.8189 7.9686 118.2256 59.4690 29.8536 179.5492 103 V 3.6441 7.7131 110.8755 63.9020 31.6156 177.8876 104 K 4.3115 7.9646 115.0490 55.1129 32.8438 176.1416 105 D 4.3995 7.7119 118.1241 54.4983 39.1456 173.8028 106 S 4.5940 8.0389 111.0205 57.4760 65.9086 173.5932 107 D 4.9541 8.7264 125.5713 54.2311 41.3791 175.9467 108 D 4.9495 7.7016 118.5430 52.6059 39.6551 176.3061 109 V 3.7512 7.8142 118.6792 62.9556 32.6976 173.3225 110 P 4.4199 0.0000 0.0000 63.7012 32.0141 174.8130 111 M 5.2989 8.3737 122.0307 54.7303 35.4656 173.6630 112 V 4.5346 8.6002 123.2827 61.0218 35.4045 173.8624 113 L 4.9329 9.0808 130.4186 54.4699 43.5854 175.1876 114 V 4.5915 9.2503 127.0660 61.1073 34.2015 174.4448 115 G 3.2711 8.4700 116.2707 44.5904 0.0000 172.5085 116 N 5.0434 8.4520 126.5394 51.1367 41.7212 174.5475 117 K 4.2314 8.6677 116.3326 57.4351 29.0346 177.4906 118 C 4.3653 8.0838 112.9081 59.4665 29.7070 173.9746 119 D 4.4396 7.7809 120.5243 55.1723 39.7505 176.2178 120 L 4.2221 7.6253 120.5389 54.2313 42.1784 177.0650 121 A 4.0564 8.5359 125.5296 54.5198 19.3740 177.9656 122 A 4.3566 7.6381 120.2817 51.3650 17.4363 177.6542 123 R 4.3062 7.5561 122.3459 56.0949 31.3054 175.9243 124 T 4.4443 8.9785 113.2864 60.7929 70.4323 173.8231 125 V 4.1886 7.5687 121.7036 60.6675 32.5229 175.3445 126 E 4.0950 9.3096 128.5461 56.2394 30.9918 178.2703 127 S 4.2150 8.7532 119.2510 61.7368 62.9570 177.0157 128 R 3.8600 7.9316 121.1761 59.4535 29.8770 178.4358 129 Q 3.9199 7.8591 116.7312 59.1466 28.5971 178.1797 130 A 3.8586 7.3499 122.7720 54.7046 18.2761 179.3368 131 Q 3.7484 7.9768 118.4679 59.4595 29.1348 178.3584 132 D 4.2934 8.0875 119.9023 57.0109 40.5695 178.5309 133 L 3.5882 7.5585 119.8989 57.9160 42.3850 178.4973 134 A 4.1426 7.9742 120.8647 55.2757 18.2131 179.5597 135 R 3.9045 8.1395 117.4462 59.5263 29.8913 178.8230 136 S 4.1698 7.7574 113.0749 60.8715 63.5074 175.2285 137 Y 4.7681 7.9315 119.6322 57.6782 37.7565 176.3519 138 G 3.8837 7.8844 108.0754 46.2163 0.0000 173.0311 139 I 4.8496 7.5832 110.7553 57.8746 41.1028 173.1034 140 P 4.6576 0.0000 0.0000 62.6651 32.8432 174.5630 141 Y 5.3909 8.5602 122.8335 56.0788 41.1806 174.8246 142 I 4.3230 8.3135 126.5947 59.4572 41.2507 174.1683 143 E 4.8108 8.3557 126.1193 55.3311 30.6881 175.3262 144 T 4.8539 8.6837 112.8207 60.2486 73.4499 172.8686 145 S 4.6515 8.7565 115.8784 56.7657 64.6702 174.5537 146 A 3.9834 8.3597 130.2152 54.4412 18.6463 178.6751 147 K 2.5832 7.5669 116.7752 58.8964 32.2129 177.8411 148 T 4.0376 7.3632 106.0671 61.4349 69.6665 175.5470 149 R 3.9556 8.1740 122.2128 55.8792 29.8966 175.1264 150 Q 4.0305 7.6802 118.5538 58.0129 29.3727 177.3053 151 G 3.8689 8.8716 112.0785 46.2665 0.0000 175.3577 152 V 3.5421 7.4645 119.3155 66.2141 31.5495 177.7354 153 E 3.5515 7.9368 117.6939 59.0308 29.1340 178.6888 154 D 4.2166 7.9078 117.3795 57.2635 41.3272 177.9763 155 A 3.8594 8.1111 121.3133 55.3117 18.4136 179.6689 156 F 4.0350 8.0205 115.9738 61.0002 39.0041 177.6890 157 Y 4.3413 8.6164 116.8699 61.3915 37.5692 178.5873 158 T 3.9065 8.3861 117.1594 66.4171 68.5050 176.4131 159 L 3.9177 7.9111 122.2993 58.1576 42.1443 179.1600 160 V 3.2521 7.7784 118.1437 66.0616 31.4781 178.2832 161 R 3.9297 8.0229 117.7367 59.1089 29.6163 178.8886 162 E 4.0504 8.1056 118.0513 59.3489 29.7884 179.0993 163 I 3.9402 7.8146 120.0151 64.4864 36.9747 178.6978 164 R 4.1088 7.9190 117.8504 58.7647 29.9651 178.1236 165 Q 4.4280 7.7047 114.7920 55.9861 29.2273 175.2256 166 H 4.3747 7.8958 125.0426 56.4228 29.8871 174.6336 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 M 8.30 4.42 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.55 0.00 2 T 8.12 3.69 4.09 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 0.58 0.00 0.00 3 E 9.21 4.94 0.00 1.69 1.74 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 2.14 2.41 0.00 4 Y 8.82 4.70 0.00 2.89 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 5 K 9.49 4.74 0.00 1.68 1.75 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.85 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.42 1.40 7.81 6 L 8.74 5.02 0.00 1.68 1.60 1.12 0.57 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 7 V 8.17 4.68 1.67 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 1.00 0.00 0.00 0.75 0.00 0.00 8 V 8.64 4.66 2.08 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 0.86 0.00 0.00 1.02 0.00 0.00 9 V 9.93 4.39 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 0.94 0.00 0.00 0.92 0.00 0.00 10 G 8.29 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 A 7.50 4.43 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 G 8.52 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 13 G 8.87 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 V 7.31 3.76 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 0.83 0.00 0.00 0.98 0.00 0.00 15 G 8.39 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 16 K 8.49 3.90 0.00 1.79 1.95 0.00 1.80 0.00 0.00 1.72 0.00 0.00 3.11 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.48 1.50 7.81 17 S 8.25 4.33 0.00 3.84 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 18 A 7.97 4.05 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 19 L 8.18 3.99 0.00 1.93 1.89 0.83 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 20 T 7.85 3.68 4.09 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 0.54 0.00 0.00 21 I 8.01 3.45 1.79 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 1.30 0.74 0.69 0.00 0.00 22 Q 7.97 4.06 0.00 2.34 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.80 0.00 0.00 0.00 0.00 0.00 2.33 2.22 0.00 23 L 7.41 3.76 0.00 1.22 1.28 0.65 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.38 3.95 1.66 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 1.33 0.72 0.95 0.00 0.00 25 Q 8.30 4.46 0.00 2.12 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.35 0.00 26 N 8.12 4.34 0.00 2.89 2.88 0.00 0.00 6.76 8.11 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 27 H 7.56 4.76 0.00 3.36 3.36 0.00 5.64 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 F 8.67 4.62 0.00 2.98 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 V 8.02 3.61 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 0.75 0.00 0.00 0.84 0.00 0.00 30 D 7.59 4.26 0.00 2.06 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 0.00 0.00 0.00 0.00 31 E 7.06 4.63 0.00 2.08 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 2.10 2.26 0.00 32 Y 8.50 4.20 0.00 2.96 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 33 D 7.85 4.72 0.00 2.61 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 34 P 0.00 4.10 0.00 2.03 1.89 0.00 3.67 0.00 0.00 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.42 0.00 35 T 8.24 4.37 4.36 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 1.25 0.00 0.00 36 I 7.87 4.09 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.55 0.94 0.00 0.00 37 E 7.26 4.86 0.00 1.94 1.80 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 2.05 2.16 0.00 38 D 8.81 5.03 0.00 2.70 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 0.00 0.00 0.00 0.00 39 S 8.38 5.28 0.00 3.61 3.68 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 40 Y 9.25 4.64 0.00 2.83 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 41 R 8.77 5.17 0.00 1.66 1.83 0.00 3.16 0.00 0.00 3.13 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.58 0.00 42 K 8.87 4.62 0.00 1.81 1.58 0.00 1.61 0.00 0.00 1.62 0.00 0.00 2.84 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.33 1.42 7.81 43 Q 8.77 4.70 0.00 1.99 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.74 6.55 0.00 0.00 0.00 0.00 0.00 2.36 2.39 0.00 44 V 8.97 4.58 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 0.70 0.00 0.00 0.92 0.00 0.00 45 V 8.29 4.71 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 0.80 0.00 0.00 0.92 0.00 0.00 46 I 8.31 4.04 1.61 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.53 0.37 0.00 0.00 47 D 9.61 4.41 0.00 2.75 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 48 G 8.41 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 0.00 0.00 0.00 49 E 7.81 4.40 0.00 2.04 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.29 0.00 50 T 8.43 4.81 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 1.21 0.00 0.00 51 C 9.19 4.89 0.00 3.19 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 52 L 8.82 5.05 0.00 1.75 1.52 0.96 1.04 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 53 L 8.91 4.75 0.00 1.65 1.62 0.95 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 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0.00 2.67 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 70 Q 7.93 3.96 0.00 2.11 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.92 0.00 0.00 0.00 0.00 0.00 2.49 2.46 0.00 71 Y 7.70 4.38 0.00 3.23 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 72 M 7.88 4.70 0.00 1.98 2.21 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.73 0.00 73 R 7.99 4.12 0.00 1.98 2.15 0.00 3.27 0.00 0.00 3.29 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.66 0.00 74 T 7.69 4.28 4.28 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 1.26 0.00 0.00 75 G 7.60 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 76 E 8.84 4.42 0.00 2.01 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 0.00 2.31 2.26 0.00 77 G 7.48 4.34 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 0.00 78 F 9.19 5.47 0.00 3.03 2.97 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 79 L 8.83 4.86 0.00 1.45 1.42 -0.22 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 80 C 9.00 4.83 0.00 2.99 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 81 V 8.74 4.97 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 0.89 0.00 0.00 0.89 0.00 0.00 82 F 8.90 5.14 0.00 3.21 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 83 A 8.89 5.19 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 84 I 8.78 4.05 1.92 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.96 0.88 0.00 0.00 85 N 8.11 4.96 0.00 2.93 2.95 0.00 0.00 5.77 8.04 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 86 N 8.39 4.91 0.00 2.81 2.94 0.00 0.00 7.22 6.83 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 87 T 8.29 3.99 4.30 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 1.33 0.00 0.00 88 K 8.17 4.15 0.00 1.88 1.88 0.00 1.76 0.00 0.00 1.92 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.56 1.55 7.81 89 S 7.83 4.46 0.00 4.21 4.30 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 90 F 8.16 4.08 0.00 2.76 3.16 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 91 E 8.25 3.81 0.00 2.10 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 2.38 2.77 0.00 92 D 8.16 4.50 0.00 3.09 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 93 I 7.42 3.91 1.78 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.95 1.07 0.00 0.00 94 H 8.21 4.18 0.00 3.20 3.29 0.00 5.91 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 95 Q 7.95 3.82 0.00 2.01 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.59 0.00 0.00 0.00 0.00 0.00 2.30 2.33 0.00 96 Y 7.71 3.92 0.00 3.16 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 97 R 8.19 3.74 0.00 1.60 1.98 0.00 2.74 0.00 0.00 2.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 1.34 0.00 98 E 8.17 3.81 0.00 1.80 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 2.06 2.22 0.00 99 Q 7.97 3.87 0.00 2.08 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.25 2.30 0.00 100 I 7.71 3.44 1.67 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 0.88 0.51 0.08 0.00 0.00 101 K 7.85 4.31 0.00 1.84 1.80 0.00 1.48 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.28 7.81 102 R 7.97 3.82 0.00 1.94 1.92 0.00 3.08 0.00 0.00 3.12 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.78 0.00 103 V 7.71 3.64 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 0.74 0.00 0.00 0.94 0.00 0.00 104 K 7.96 4.31 0.00 1.79 1.87 0.00 2.30 0.00 0.00 1.78 0.00 0.00 3.24 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.50 1.58 7.81 105 D 7.71 4.40 0.00 2.76 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 0.00 106 S 8.04 4.59 0.00 3.85 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 0.00 107 D 8.73 4.95 0.00 2.70 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 D 7.70 4.95 0.00 2.79 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 0.00 109 V 7.81 3.75 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.97 0.00 0.00 110 P 0.00 4.42 0.00 2.34 2.03 0.00 3.83 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.07 0.00 111 M 8.37 5.30 0.00 2.04 1.96 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.60 0.00 112 V 8.60 4.53 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 0.91 0.00 0.00 0.94 0.00 0.00 113 L 9.08 4.93 0.00 2.10 2.01 1.29 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 114 V 9.25 4.59 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 0.78 0.00 0.00 0.79 0.00 0.00 115 G 8.47 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 0.00 0.00 0.00 116 N 8.45 5.04 0.00 2.66 2.68 0.00 0.00 7.09 6.54 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 0.00 117 K 8.67 4.23 0.00 2.00 1.88 0.00 2.19 0.00 0.00 1.86 0.00 0.00 2.98 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.40 1.34 7.81 118 C 8.08 4.37 0.00 3.01 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 0.00 119 D 7.78 4.44 0.00 2.76 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 0.00 120 L 7.63 4.22 0.00 1.77 1.64 0.94 0.60 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 0.00 121 A 8.54 4.06 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 A 7.64 4.36 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 R 7.56 4.31 0.00 1.79 1.84 0.00 3.18 0.00 0.00 3.40 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 124 T 8.98 4.44 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 1.28 0.00 0.00 125 V 7.57 4.19 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 -0.04 0.00 0.00 0.92 0.00 0.00 126 E 9.31 4.09 0.00 1.94 1.80 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 2.35 2.45 0.00 127 S 8.75 4.22 0.00 3.91 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 0.00 128 R 7.93 3.86 0.00 1.89 1.87 0.00 3.21 0.00 0.00 3.37 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.87 0.00 129 Q 7.86 3.92 0.00 2.18 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.69 0.00 0.00 0.00 0.00 0.00 2.23 2.24 0.00 130 A 7.35 3.86 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 Q 7.98 3.75 0.00 2.26 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.75 0.00 0.00 0.00 0.00 0.00 2.40 2.46 0.00 132 D 8.09 4.29 0.00 2.80 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 0.00 133 L 7.56 3.59 0.00 1.62 1.72 0.47 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 134 A 7.97 4.14 1.56 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 0.00 0.00 135 R 8.14 3.90 0.00 2.00 2.07 0.00 3.09 0.00 0.00 3.22 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 136 S 7.76 4.17 0.00 4.01 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 0.00 137 Y 7.93 4.77 0.00 3.20 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 0.00 138 G 7.88 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 0.00 139 I 7.58 4.85 2.20 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.96 1.07 0.00 0.00 140 P 0.00 4.66 0.00 2.14 2.04 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 2.15 2.13 0.00 141 Y 8.56 5.39 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 0.00 142 I 8.31 4.32 1.70 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 1.12 0.65 0.74 0.00 0.00 143 E 8.36 4.81 0.00 1.65 1.70 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 1.94 1.91 0.00 144 T 8.68 4.85 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 1.08 0.00 0.00 145 S 8.76 4.65 0.00 3.75 3.58 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 0.00 146 A 8.36 3.98 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 0.00 147 K 7.57 2.58 0.00 0.79 1.34 0.00 1.53 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.07 0.69 7.81 148 T 7.36 4.04 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 1.09 0.00 0.00 149 R 8.17 3.96 0.00 1.98 2.09 0.00 3.16 0.00 0.00 3.05 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.48 0.00 150 Q 7.68 4.03 0.00 2.08 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 5.63 0.00 0.00 0.00 0.00 0.00 2.27 2.24 0.00 151 G 8.87 3.87 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 0.00 0.00 0.00 152 V 7.46 3.54 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 1.09 0.00 0.00 0.90 0.00 0.00 153 E 7.94 3.55 0.00 1.76 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 1.91 2.13 0.00 154 D 7.91 4.22 0.00 2.62 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 0.00 155 A 8.11 3.86 1.15 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 0.00 0.00 156 F 8.02 4.03 0.00 3.05 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 0.00 157 Y 8.62 4.34 0.00 3.03 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 0.00 158 T 8.39 3.91 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 1.22 0.00 0.00 159 L 7.91 3.92 0.00 1.82 1.85 0.97 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 160 V 7.78 3.25 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 0.02 0.00 0.00 0.75 0.00 0.00 161 R 8.02 3.93 0.00 2.03 1.95 0.00 3.19 0.00 0.00 3.16 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.88 0.00 162 E 8.11 4.05 0.00 2.13 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 0.00 2.57 2.53 0.00 163 I 7.81 3.94 2.10 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.11 1.13 0.00 0.00 164 R 7.92 4.11 0.00 2.00 2.04 0.00 3.09 0.00 0.00 3.24 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.85 0.00 165 Q 7.70 4.43 0.00 2.10 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.97 0.00 0.00 0.00 0.00 0.00 2.36 2.56 0.00 166 H 7.90 4.37 0.00 3.31 3.32 0.00 5.78 0.00 0.00 0.00 0.00 6.91 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.