NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 Y 4.7483 8.1449 118.9069 57.1887 39.2365 174.3293 7 D 4.4351 8.7582 118.6310 54.5219 42.3976 175.3875 8 Y 4.8810 8.3389 115.0145 56.4791 42.7673 173.7688 9 L 4.4120 8.7838 125.5358 53.5067 42.6568 175.4063 10 I 4.2663 8.1443 127.4863 59.4918 38.4817 175.2502 11 K 4.4127 8.4946 127.3904 55.2986 33.3295 175.1674 12 L 5.3696 8.5244 126.6238 52.9089 45.1926 175.7160 13 L 4.6732 8.8048 120.5629 52.8436 45.4127 175.4353 14 A 4.8901 8.6729 124.9539 50.8819 19.8374 176.3416 15 L 4.5057 8.9076 121.8460 53.0631 45.4802 175.2662 16 G 4.1152 8.7109 105.0019 42.9398 0.0000 173.4063 17 D 4.4779 8.5177 120.7693 54.0518 41.4371 176.7377 18 S 4.2301 8.2830 116.5620 59.9331 63.2378 175.2791 19 G 3.9402 8.8149 111.3966 45.8733 0.0000 174.7169 20 V 3.6359 7.2633 119.4334 65.5009 31.8574 176.4355 21 G 4.1333 8.5955 107.9537 45.6334 0.0000 175.5257 22 K 3.8406 8.5638 121.1992 59.8108 32.1579 179.2082 23 T 3.9714 7.8829 115.2269 67.0371 68.4500 176.8498 24 T 4.0902 7.9445 117.2702 66.3380 68.5860 176.5613 25 F 4.0942 8.8951 123.1397 61.3688 39.4742 177.2379 26 L 4.2735 8.4325 118.7363 58.1158 41.3043 178.9327 27 Y 4.1829 8.1756 119.1383 60.3741 38.4926 177.5856 28 R 3.6728 7.9508 119.1304 59.5681 30.2495 177.5916 29 Y 4.1130 7.6311 117.9612 60.6067 38.8513 177.3532 30 T 3.6548 7.8106 115.8457 66.1345 69.3294 175.3584 31 D 4.0499 7.3381 117.2697 54.2399 39.9775 171.4570 32 N 4.8937 7.5706 113.2681 52.4369 40.2196 173.8803 33 K 4.4481 8.4121 115.3426 56.1038 33.1906 176.3021 34 F 4.2306 8.2034 121.1994 58.8458 39.1062 174.7281 35 N 4.7696 7.7223 127.9122 51.3190 39.2261 171.6503 36 P 4.0825 0.0000 0.0000 62.1894 32.5087 176.8508 37 K 4.4926 7.9763 120.6247 54.5200 34.5326 176.1047 38 F 4.6382 8.6410 120.1434 55.8262 40.6329 174.3484 39 I 4.5625 8.1393 118.5834 59.3071 39.7153 174.8155 40 T 4.7307 8.0445 114.6564 60.9074 70.6514 172.7393 41 T 4.6164 8.3235 120.9666 62.0393 70.1448 174.7562 42 V 4.7213 8.0549 117.9625 59.9631 35.6504 174.6618 43 G 4.3256 8.7637 109.1294 45.5489 0.0000 171.4872 44 I 5.3710 8.0101 113.1234 59.4085 41.1197 173.5997 45 D 4.5859 9.0161 121.4844 53.1657 42.9373 173.6869 46 F 5.2491 7.5923 112.5513 55.8172 41.0734 172.9934 47 R 4.7550 8.9257 117.4053 54.5421 34.6217 174.1603 48 E 5.7410 8.4560 117.5432 54.1026 33.7989 175.4093 49 K 4.6235 8.1988 122.2488 55.1021 36.0026 175.0292 50 R 4.6753 8.6690 126.6278 56.1484 31.1520 176.5175 51 V 4.4250 8.5470 122.8346 60.4138 34.9929 173.8256 52 V 4.4326 8.5752 126.2107 62.1745 32.3686 174.3381 53 Y 4.0766 9.7742 131.8692 57.8101 39.3308 172.8585 54 D 4.2861 8.6751 128.3839 55.3025 39.6565 175.0470 *65 A 4.1579 7.5605 123.8660 51.6776 21.1195 176.3055 66 F 4.7424 8.8321 114.0647 56.2943 41.2564 175.2092 67 K 4.7328 8.7836 122.8328 54.8416 32.0870 175.0600 68 V 3.9603 8.9803 125.1016 62.4682 33.2669 173.8948 69 H 4.8804 8.8118 127.2476 54.5754 31.2897 173.1681 70 L 4.5219 8.4681 127.0175 53.8092 43.3312 175.8577 71 Q 5.0106 8.7477 122.5910 54.2365 31.0178 174.9734 72 L 4.8077 8.9806 125.4532 52.9535 43.7369 176.3535 73 W 5.2571 9.0628 123.9070 56.2595 30.9794 175.0824 74 D 4.9325 9.2035 120.2104 53.7184 44.6482 173.9074 75 T 5.2785 8.5299 111.3324 59.8695 72.0266 172.8893 76 A 4.6269 8.9261 124.1918 51.2854 22.9766 177.2580 77 G 3.8795 9.0246 107.7044 46.0792 0.0000 175.5862 78 L 4.1096 7.8166 121.0549 57.4362 41.6831 178.7407 79 E 3.9648 8.2260 118.8837 59.3825 29.5837 178.7221 80 R 3.9579 8.0992 117.5037 59.4824 30.1102 178.4646 81 F 4.1845 8.2557 120.1032 61.4861 39.3038 177.2605 82 R 3.8206 8.3053 117.8307 59.2771 29.8166 179.1634 83 S 4.1446 7.9535 113.5594 61.3840 63.0228 176.2721 84 L 3.8812 8.0784 124.1065 57.9936 41.7503 179.2192 85 T 3.7281 7.7154 115.8063 66.9154 68.4361 176.5663 86 T 3.9558 8.2855 117.8712 67.0466 68.3306 176.3682 87 A 3.9906 8.1541 121.2492 54.9454 18.3682 179.2254 88 F 4.1018 7.8633 118.4516 61.3882 39.9428 177.0040 89 F 4.4699 8.4080 116.4778 57.6926 38.7498 175.4615 90 R 4.0092 7.6635 119.0142 57.8767 29.8736 175.3588 91 D 4.4267 8.8953 124.1962 55.1561 38.5123 173.5859 92 A 4.2580 7.8779 121.3090 52.4755 19.2040 178.2600 93 M 4.5492 8.7698 120.4038 55.2621 34.9304 175.9709 94 G 4.3688 7.7047 105.0004 44.7018 0.0000 171.7414 95 F 5.5895 8.9703 122.6553 55.6294 42.0456 175.1461 96 L 4.5723 9.2464 125.2705 53.8884 41.4538 174.5141 97 L 4.4415 8.8441 126.1549 54.2904 42.8385 174.9320 98 M 5.4396 8.3044 124.3942 53.5386 34.2654 174.6566 99 F 5.0758 8.9817 114.8959 55.6400 42.7840 172.1565 100 D 5.1172 9.3805 118.6201 52.3839 42.3047 177.2503 101 L 4.3351 8.8328 127.1556 57.7531 41.8486 178.6825 102 T 4.7381 8.4715 106.4863 60.7827 69.2070 174.9047 103 S 4.4742 8.4920 117.7929 55.7033 63.6245 173.6559 104 Q 4.0896 9.3978 129.8205 59.3322 28.8164 178.0754 105 Q 4.1006 8.2136 118.7865 58.9796 28.2612 178.8478 106 S 4.6144 8.1156 116.6468 60.5658 63.1064 176.4809 107 F 3.6804 8.0539 123.9657 60.9626 39.2777 177.1189 108 L 3.8378 8.0340 118.6310 57.8285 41.3952 179.0819 109 N 4.3607 7.9699 115.9604 56.3042 38.3876 177.6077 110 V 3.5352 7.2936 118.2833 66.0441 31.8089 178.0377 111 R 3.7434 7.4195 118.3895 59.5524 29.6100 178.2486 112 N 4.3963 8.3898 115.7461 55.7375 38.7830 177.0329 113 W 4.3737 8.3264 129.9713 60.8094 30.8668 177.9376 114 M 3.7388 8.5447 119.3345 58.1731 31.1894 178.4920 115 S 4.5130 7.6740 112.7587 59.6042 63.1081 174.5754 116 Q 4.4039 7.4206 120.0895 55.8533 30.3159 176.1420 117 L 3.7738 7.2696 118.5440 54.6768 42.0551 176.2964 118 Q 4.4673 8.2010 121.4058 53.6558 30.4207 175.4670 119 A 4.0186 8.5313 126.3824 52.3373 18.9187 176.8387 120 N 4.7537 8.8519 121.2320 51.0495 40.9532 174.6664 121 A 4.1193 8.4389 121.1051 53.0764 18.7159 178.0126 122 Y 4.0795 8.8575 122.5755 61.3237 38.7817 179.9646 123 C 4.4883 8.2790 115.3564 59.7354 40.5519 175.1231 124 E 4.0398 8.1560 118.3385 56.5370 29.4392 176.6131 125 N 4.4619 7.0554 117.0490 52.0172 39.0113 173.1736 126 P 4.2969 0.0000 0.0000 62.5562 32.0428 176.0048 127 D 4.5399 8.5125 122.2272 54.3453 42.0725 175.1968 128 I 4.8562 8.1682 120.9336 59.2366 41.7117 174.3542 129 V 4.5591 8.5045 127.2883 60.9454 34.5414 174.0515 130 L 4.9344 8.8135 130.4528 54.8711 43.6865 175.3677 131 I 4.8509 9.4428 127.0341 59.6264 40.6751 175.0383 132 G 3.3689 8.8888 116.5614 44.6687 0.0000 172.3720 133 N 5.0901 8.8325 126.7186 52.1354 40.8822 174.2536 134 K 4.1921 8.5187 116.8425 57.6317 28.8870 177.6246 135 A 4.2115 8.0724 121.2910 53.9091 18.6041 178.5645 136 D 4.7686 7.9447 114.4114 53.1739 40.3831 177.0824 137 L 4.8172 7.3490 118.7420 52.7380 42.0366 175.3957 138 P 4.3400 0.0000 0.0000 65.4133 32.0390 178.8272 139 D 4.5160 8.1374 116.5374 56.3180 40.8813 176.6726 140 Q 4.5100 8.0159 116.9118 55.1544 29.9661 175.4985 141 R 4.2170 7.6376 119.0697 56.7730 30.4721 175.7119 142 E 4.4301 9.2212 124.0053 56.8274 31.7491 176.3834 143 V 3.7275 7.6839 118.3552 61.3086 31.4610 175.5047 144 N 4.2811 8.4760 126.2319 53.6967 40.1422 174.4987 145 E 4.0156 8.8303 128.0568 59.6972 29.9489 179.1269 146 R 3.9062 7.9570 117.4630 59.3360 30.0030 178.6307 147 Q 3.9189 7.9302 118.5781 58.9986 29.1646 178.1210 148 A 4.0431 7.4265 121.7966 55.2764 18.4628 179.8544 149 R 3.7669 7.8468 116.4993 59.2806 29.9686 179.2650 150 E 3.9826 8.0266 118.1410 59.1165 29.3273 178.8444 151 L 3.9883 7.7838 120.3560 58.1745 42.1288 178.9526 152 A 4.0883 7.9094 120.2458 55.2690 18.3907 179.3252 153 E 3.9086 8.6087 117.4229 59.4731 29.3384 179.3470 154 K 3.7680 8.3670 118.6360 59.3868 32.2041 177.5720 155 Y 4.5967 7.8295 114.8078 56.2366 39.1105 176.1354 156 G 4.1872 7.7430 107.7092 46.8801 0.0000 173.2200 157 I 4.7813 8.0962 110.0887 58.0269 41.3417 175.6481 158 P 4.4836 0.0000 0.0000 63.1665 32.6501 174.5693 159 Y 5.4357 7.9591 122.1266 56.0938 41.8460 174.3690 160 F 4.6036 8.7297 123.6815 55.5835 43.7141 173.5177 161 E 4.9101 8.6576 121.6637 54.9846 30.9785 175.3319 162 T 4.9876 8.9500 114.8325 59.8675 73.1514 173.1020 163 S 4.8106 8.7209 115.9963 56.6517 64.8211 174.7257 164 A 4.1623 8.7005 129.7260 54.8276 18.6181 178.5220 165 A 4.1929 8.0267 118.2053 55.4967 18.9129 178.8497 166 T 4.0024 7.8254 111.5467 64.9514 69.0382 176.3233 167 G 3.8272 8.7887 108.9169 44.5206 0.0000 172.6602 168 Q 3.9611 7.9910 121.3115 57.6045 29.2306 176.1816 169 N 4.0070 9.0545 120.1153 54.0696 36.8901 176.1954 170 V 3.2024 7.5305 118.7545 66.0898 31.5824 177.7842 171 E 4.0232 7.9538 118.5355 59.0060 29.5435 178.4729 172 K 3.7957 7.7949 119.6032 59.2950 32.2864 178.8414 173 S 2.9683 7.8557 114.9522 60.9681 62.8721 176.6795 174 V 3.3864 7.1911 121.9054 65.7239 31.1846 177.9541 175 E 3.9610 7.9558 118.1675 59.4521 29.1488 179.4166 176 T 3.8767 7.6074 115.5884 66.5683 68.5785 176.2663 177 L 3.9214 7.6896 121.7209 57.9837 42.1045 178.5024 178 L 3.8968 7.9820 120.3638 58.4423 41.8931 178.5742 179 D 4.3536 8.2029 117.8152 57.1727 41.1415 178.1120 180 L 3.9693 8.1282 119.6547 57.8769 41.7103 179.5737 181 I 3.8772 7.6466 120.8819 64.2080 37.1631 178.5171 182 M 3.9677 8.4029 119.9066 58.3097 31.7914 179.0481 183 K 4.0835 8.3511 118.7643 59.0731 32.1900 179.4767 184 R 4.0951 8.0375 119.4576 59.4783 29.9386 178.4578 185 M 4.0312 7.9744 118.4055 58.4391 31.7694 178.1851 186 E 3.9561 7.6856 116.8729 59.8905 29.7931 179.6753 187 K 4.1531 7.5759 115.1959 59.2303 32.1940 178.2313 188 C 4.5804 7.8640 115.3068 58.2668 40.6293 174.1010 189 V 3.8244 8.0408 124.6415 62.1879 30.7473 175.7906 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 6 Y 8.14 4.75 0.00 3.07 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 7 D 8.76 4.44 0.00 2.85 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 8 Y 8.34 4.88 0.00 2.99 2.82 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 9 L 8.78 4.41 0.00 1.69 1.70 0.85 1.08 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 10 I 8.14 4.27 1.87 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 1.24 0.57 0.88 0.00 0.00 11 K 8.49 4.41 0.00 1.82 1.78 0.00 1.61 0.00 0.00 1.88 0.00 0.00 2.66 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.36 1.39 7.81 12 L 8.52 5.37 0.00 1.52 1.51 0.89 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 13 L 8.80 4.67 0.00 1.59 1.25 0.46 -0.41 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 14 A 8.67 4.89 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 L 8.91 4.51 0.00 1.29 1.07 0.12 0.44 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 16 G 8.71 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 0.00 0.00 0.00 0.00 17 D 8.52 4.48 0.00 2.76 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 18 S 8.28 4.23 0.00 3.85 3.78 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 19 G 8.81 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 V 7.26 3.64 2.34 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 nan 0.00 0.00 0.98 0.00 0.00 21 G 8.60 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 K 8.56 3.84 0.00 1.80 1.86 0.00 1.76 0.00 0.00 1.94 0.00 0.00 3.06 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.44 1.49 7.81 23 T 7.88 3.97 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 1.23 0.00 0.00 24 T 7.94 4.09 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 1.30 0.00 0.00 25 F 8.90 4.09 0.00 3.22 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 26 L 8.43 4.27 0.00 2.05 1.87 1.02 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 27 Y 8.18 4.18 0.00 3.13 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 28 R 7.95 3.67 0.00 1.90 2.00 0.00 3.26 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.53 0.00 29 Y 7.63 4.11 0.00 2.71 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 30 T 7.81 3.65 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 1.34 0.00 0.00 31 D 7.34 4.05 0.00 2.46 2.50 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 32 N 7.57 4.89 0.00 2.85 2.74 0.00 0.00 6.18 7.13 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 33 K 8.41 4.45 0.00 1.82 1.93 0.00 1.81 0.00 0.00 1.68 0.00 0.00 2.81 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.46 1.53 7.81 34 F 8.20 4.23 0.00 2.97 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 35 N 7.72 4.77 0.00 2.62 2.57 0.00 0.00 7.26 7.69 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 36 P 0.00 4.08 0.00 1.89 1.71 0.00 3.12 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.54 0.00 37 K 7.98 4.49 0.00 1.59 1.66 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.29 1.52 7.81 38 F 8.64 4.64 0.00 2.94 2.99 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 39 I 8.14 4.56 1.90 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.50 0.92 0.00 0.00 40 T 8.04 4.73 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 1.34 0.00 0.00 41 T 8.32 4.62 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 1.21 0.00 0.00 42 V 8.05 4.72 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 0.73 0.00 0.00 0.79 0.00 0.00 43 G 8.76 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 44 I 8.01 5.37 2.14 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.00 0.99 0.00 0.00 45 D 9.02 4.59 0.00 2.46 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 46 F 7.59 5.25 0.00 2.32 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 R 8.93 4.76 0.00 1.73 1.80 0.00 3.05 0.00 0.00 3.13 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.47 0.00 48 E 8.46 5.74 0.00 1.81 1.76 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 2.30 2.33 0.00 49 K 8.20 4.62 0.00 1.79 1.59 0.00 1.72 0.00 0.00 1.83 0.00 0.00 2.86 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.42 1.49 7.81 50 R 8.67 4.68 0.00 1.77 1.89 0.00 3.28 0.00 0.00 3.31 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 51 V 8.55 4.43 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 0.78 0.00 0.00 1.02 0.00 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0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 79 E 8.23 3.96 0.00 2.11 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 2.40 2.50 0.00 80 R 8.10 3.96 0.00 2.18 2.05 0.00 3.24 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.75 0.00 81 F 8.26 4.18 0.00 3.15 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 82 R 8.31 3.82 0.00 2.12 1.97 0.00 3.22 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.75 0.00 83 S 7.95 4.14 0.00 4.07 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 L 8.08 3.88 0.00 1.89 1.63 0.95 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 85 T 7.72 3.73 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 1.36 0.00 0.00 86 T 8.29 3.96 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 87 A 8.15 3.99 1.28 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 0.00 0.00 88 F 7.86 4.10 0.00 3.01 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 F 8.41 4.47 0.00 3.26 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 90 R 7.66 4.01 0.00 1.99 1.89 0.00 3.42 0.00 0.00 3.23 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.65 0.00 91 D 8.90 4.43 0.00 2.87 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 A 7.88 4.26 1.41 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 0.00 0.00 0.00 93 M 8.77 4.55 0.00 1.89 2.01 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.42 0.00 94 G 7.70 4.37 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 0.00 0.00 0.00 95 F 8.97 5.59 0.00 3.00 2.83 0.00 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0.00 1.59 1.60 0.00 112 N 8.39 4.40 0.00 2.77 2.88 0.00 0.00 7.01 7.67 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 0.00 113 W 8.33 4.37 0.00 3.50 3.38 0.00 0.00 0.00 0.00 0.00 0.00 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 M 8.54 3.74 0.00 1.26 2.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.90 2.59 0.00 115 S 7.67 4.51 0.00 4.08 4.05 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 0.00 116 Q 7.42 4.40 0.00 1.97 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.06 6.85 0.00 0.00 0.00 0.00 0.00 2.21 2.21 0.00 117 L 7.27 3.77 0.00 1.44 1.39 0.63 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 118 Q 8.20 4.47 0.00 1.96 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.92 0.00 0.00 0.00 0.00 0.00 2.21 2.24 0.00 119 A 8.53 4.02 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 0.00 120 N 8.85 4.75 0.00 2.80 2.79 0.00 0.00 6.99 7.41 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 0.00 121 A 8.44 4.12 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 0.00 122 Y 8.86 4.08 0.00 3.09 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 0.00 123 C 8.28 4.49 0.00 3.05 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 0.00 124 E 8.16 4.04 0.00 2.07 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 2.34 2.35 0.00 125 N 7.06 4.46 0.00 2.76 2.63 0.00 0.00 6.98 7.90 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 0.00 126 P 0.00 4.30 0.00 1.14 1.66 0.00 3.68 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.88 0.00 127 D 8.51 4.54 0.00 2.65 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 0.00 128 I 8.17 4.86 2.07 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.84 0.95 0.00 0.00 129 V 8.50 4.56 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 1.17 0.00 0.00 1.07 0.00 0.00 130 L 8.81 4.93 0.00 2.05 1.98 1.10 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 131 I 9.44 4.85 1.86 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.61 0.76 0.00 0.00 132 G 8.89 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 0.00 0.00 0.00 133 N 8.83 5.09 0.00 2.75 2.72 0.00 0.00 6.99 6.50 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 0.00 134 K 8.52 4.19 0.00 2.16 1.91 0.00 2.11 0.00 0.00 1.84 0.00 0.00 2.91 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.44 1.44 7.81 135 A 8.07 4.21 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 0.00 136 D 7.94 4.77 0.00 2.80 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 0.00 137 L 7.35 4.82 0.00 1.73 1.61 0.94 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 138 P 0.00 4.34 0.00 2.18 2.11 0.00 3.61 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 2.12 2.12 0.00 139 D 8.14 4.52 0.00 2.67 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 0.00 140 Q 8.02 4.51 0.00 2.22 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.97 0.00 0.00 0.00 0.00 0.00 2.29 2.27 0.00 141 R 7.64 4.22 0.00 1.83 1.97 0.00 3.23 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.77 0.00 142 E 9.22 4.43 0.00 1.96 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 2.25 2.46 0.00 143 V 7.68 3.73 2.24 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 0.13 0.00 0.00 1.17 0.00 0.00 144 N 8.48 4.28 0.00 2.78 2.56 0.00 0.00 6.77 7.65 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 0.00 145 E 8.83 4.02 0.00 2.13 1.97 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 2.48 2.74 0.00 146 R 7.96 3.91 0.00 1.86 1.95 0.00 3.18 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.69 0.00 147 Q 7.93 3.92 0.00 1.98 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.92 0.00 0.00 0.00 0.00 0.00 2.44 2.46 0.00 148 A 7.43 4.04 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.85 3.77 0.00 1.85 2.00 0.00 3.20 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 1.80 0.00 150 E 8.03 3.98 0.00 2.23 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 2.32 2.45 0.00 151 L 7.78 3.99 0.00 1.79 1.94 1.03 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 152 A 7.91 4.09 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 E 8.61 3.91 0.00 2.23 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.34 0.00 154 K 8.37 3.77 0.00 1.72 1.92 0.00 1.64 0.00 0.00 1.30 0.00 0.00 2.66 0.00 0.00 2.87 0.00 0.00 0.00 0.00 0.69 1.21 7.81 155 Y 7.83 4.60 0.00 3.06 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 0.00 156 G 7.74 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 0.00 157 I 8.10 4.78 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 1.37 0.89 1.06 0.00 0.00 158 P 0.00 4.48 0.00 2.27 2.04 0.00 3.78 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 2.23 2.15 0.00 159 Y 7.96 5.44 0.00 2.85 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 0.00 160 F 8.73 4.60 0.00 3.00 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 0.00 161 E 8.66 4.91 0.00 1.75 1.83 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 1.89 2.02 0.00 162 T 8.95 4.99 4.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 163 S 8.72 4.81 0.00 3.88 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 0.00 164 A 8.70 4.16 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 0.00 165 A 8.03 4.19 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 0.00 166 T 7.83 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 1.20 0.00 0.00 167 G 8.79 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 168 Q 7.99 3.96 0.00 2.08 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.17 0.00 0.00 0.00 0.00 0.00 2.43 2.40 0.00 169 N 9.05 4.01 0.00 3.07 2.82 0.00 0.00 6.75 7.68 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 0.00 170 V 7.53 3.20 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 0.39 0.00 0.00 0.57 0.00 0.00 171 E 7.95 4.02 0.00 2.09 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 0.00 2.50 2.53 0.00 172 K 7.79 3.80 0.00 1.74 1.60 0.00 1.80 0.00 0.00 2.04 0.00 0.00 3.26 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.29 1.44 7.81 173 S 7.86 2.97 0.00 3.94 3.61 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.19 3.39 1.37 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 0.55 0.00 0.00 0.54 0.00 0.00 175 E 7.96 3.96 0.00 2.16 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 2.35 2.39 0.00 176 T 7.61 3.88 4.46 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 1.44 0.00 0.00 177 L 7.69 3.92 0.00 1.73 1.79 0.91 0.88 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 0.00 178 L 7.98 3.90 0.00 1.78 1.85 0.89 1.02 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 0.00 179 D 8.20 4.35 0.00 2.92 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 0.00 180 L 8.13 3.97 0.00 1.90 1.91 0.95 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 181 I 7.65 3.88 1.98 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 1.58 1.74 0.83 0.00 0.00 182 M 8.40 3.97 0.00 1.91 2.06 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.71 0.00 183 K 8.35 4.08 0.00 1.89 1.88 0.00 1.83 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.47 1.52 7.81 184 R 8.04 4.10 0.00 2.02 2.02 0.00 2.71 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.60 0.00 185 M 7.97 4.03 0.00 2.08 2.16 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.54 0.00 186 E 7.69 3.96 0.00 2.15 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.54 0.00 187 K 7.58 4.15 0.00 2.02 1.87 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.10 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.46 1.50 7.81 188 C 7.86 4.58 0.00 3.05 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 0.00 189 V 8.04 3.82 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.98 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.