NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 H 4.5899 8.4449 120.3918 57.3574 31.2827 172.6107 4 H 3.9301 8.8031 120.5117 56.7265 26.2797 173.5605 5 H 4.4238 8.1227 115.9590 55.4408 30.6405 175.3151 6 H 4.1855 8.7970 121.9148 56.7273 30.1809 173.9589 7 H 4.7594 8.3349 125.7827 54.4580 31.6372 173.6413 8 H 4.5008 8.2260 128.4755 55.6200 31.5970 173.7258 *10 R 4.4921 8.2496 115.1237 56.4475 31.9107 174.8743 11 K 4.7192 9.3804 121.2447 54.6705 36.6455 175.2467 12 I 4.8644 8.0561 124.1112 59.4075 40.6416 173.9756 13 Y 4.6068 8.9575 129.2817 57.7836 39.8473 174.7497 14 I 4.8379 7.8927 128.9058 59.9375 36.5187 173.9389 15 A 4.2270 8.8989 127.9967 49.4205 20.4361 176.9005 16 G 4.5352 8.1337 113.8096 44.2378 0.0000 171.0316 17 P 4.2702 0.0000 0.0000 62.6473 31.4614 177.9348 18 A 3.6194 7.1301 123.5020 55.2818 18.2060 180.6769 19 V 3.4331 7.3225 114.2202 64.3883 31.1262 176.9004 20 F 4.7996 7.4428 117.0956 57.4382 39.1789 175.8634 21 N 4.5613 8.0004 119.6140 52.5410 38.9455 174.0667 22 P 4.4474 0.0000 0.0000 65.6740 31.8627 177.5652 23 D 4.3704 7.7386 117.9118 55.5145 40.2042 178.4782 *25 G 3.4772 7.8167 107.2134 43.4665 0.0000 173.7498 26 A 4.0689 8.0701 123.1159 55.4488 18.1829 180.2772 27 S 4.0558 8.6135 112.7514 61.6227 63.0114 176.0965 28 Y 3.8580 7.7046 122.6270 60.6697 38.7033 177.3459 29 Y 4.1583 8.1113 118.0141 61.1145 37.9190 178.2959 30 N 4.3415 8.6150 117.8975 56.2184 38.6148 177.6227 31 K 3.8325 7.6842 119.5837 59.2135 32.0189 179.5491 32 V 2.8686 7.3095 118.4750 65.7802 31.3063 178.1326 33 R 3.7573 8.1699 118.0480 59.2975 29.9649 178.6921 34 E 3.8486 8.0196 118.8978 59.0616 29.4106 178.6033 35 L 4.0317 7.4829 119.2173 58.2691 42.5151 178.7023 36 L 3.9739 7.8884 119.1097 57.3219 41.4796 179.1131 37 K 3.8729 8.1663 119.8412 59.6855 31.8600 178.8988 38 K 4.1718 7.6695 115.7813 58.3740 31.9346 177.5337 39 E 4.5871 8.1105 117.3687 55.2069 29.9948 175.4549 40 N 4.3831 7.9230 115.9722 54.8518 38.4510 174.2528 41 V 4.8818 7.1812 114.8800 60.1123 32.8423 172.1565 *43 P 4.2362 0.0000 0.0000 62.7744 32.5733 176.6220 44 L 4.5128 8.9829 123.8597 53.4952 43.1470 175.0789 45 I 4.1744 7.8213 125.2470 58.6041 38.6491 175.3565 46 P 4.7930 0.0000 0.0000 64.8893 31.2656 177.1202 47 T 4.2861 7.3275 104.8208 61.3231 69.3626 174.5630 48 D 4.2411 7.8616 123.6665 56.2112 41.4440 176.1517 49 N 4.0871 8.7550 121.0013 53.9709 36.3157 174.6330 50 E 3.8719 7.9839 117.2409 56.0979 30.4623 176.1953 51 A 4.3816 8.4083 129.4526 52.0672 19.6360 176.4701 52 T 4.3435 8.2435 107.5208 62.5399 70.3364 175.4380 53 E 4.4502 7.8857 122.0635 54.5819 31.6306 176.2011 54 A 4.0018 8.6682 126.0000 55.7462 18.4347 179.9933 55 L 3.9175 7.8876 116.4612 57.8527 41.6536 179.4514 56 D 4.3503 7.9871 118.6135 57.2273 40.9346 178.5123 57 I 3.6840 7.8035 120.3308 64.3384 37.0406 178.4030 58 R 3.8301 8.1587 119.6072 59.5039 29.8504 178.2770 59 Q 3.9389 8.1770 119.3315 59.1150 28.8222 178.1517 60 K 3.9253 7.9838 119.5712 59.5842 32.5720 178.2663 61 N 4.5575 8.3067 116.8204 56.3085 38.4106 177.4518 62 I 3.7037 8.0559 121.5588 64.1354 37.2036 179.2999 63 Q 4.2512 8.1981 120.0336 56.1852 28.7400 178.1492 *65 I 3.8549 7.7742 120.3168 60.7346 39.1117 178.2698 66 K 3.9222 8.0459 118.4559 59.3726 31.8908 177.8333 67 D 4.5775 8.0296 116.8736 55.3374 41.2474 176.5375 68 C 4.5098 7.4596 114.1170 57.7927 30.6926 173.1281 69 D 4.6855 8.7659 120.3488 56.3479 41.3687 176.7260 70 A 4.7514 7.6867 117.6268 50.7615 23.1443 175.0178 71 V 4.7846 8.4799 119.0358 61.3395 34.4122 174.4503 72 I 5.0281 8.5892 128.4528 59.7465 39.3201 174.2307 73 A 5.1608 9.2281 130.0706 50.0855 21.4775 174.9106 74 D 3.4340 8.9961 124.0159 52.8701 41.0486 175.5169 75 L 4.5482 7.9513 127.4957 54.5005 42.1029 177.5690 76 S 4.4974 8.1754 115.3936 57.5182 64.2151 172.3832 77 P 4.3078 0.0000 0.0000 63.5991 31.0788 175.4995 78 F 4.7304 8.7432 123.9596 57.1987 41.3779 174.3727 79 R 3.4629 9.0007 128.1344 56.6862 27.5515 175.4315 80 G 3.6405 7.8430 104.2305 44.7652 0.0000 173.8116 81 H 4.4348 8.4577 116.1941 57.3184 29.3015 175.3974 82 E 4.5430 7.9575 119.7960 54.4954 30.4727 174.3283 83 P 5.0653 0.0000 0.0000 61.4980 32.3971 176.1655 84 D 4.5910 8.4132 119.0675 54.5341 42.4335 176.7615 85 C 4.3812 8.8929 122.1495 61.0468 29.8669 176.3840 86 G 3.6000 8.2733 108.1757 48.0543 0.0000 175.6247 87 T 4.2032 8.5904 119.6288 65.7442 68.4561 176.5232 88 A 3.9702 8.0997 122.6255 55.0295 18.3018 179.3077 89 F 4.0082 8.5927 119.4236 61.6929 38.9677 177.2934 90 E 4.0289 8.5570 118.1536 59.3248 29.2162 179.4796 91 V 3.7211 8.2411 118.8093 65.8908 31.5899 178.3524 92 G 3.4485 8.1182 105.4860 47.7402 0.0000 175.0786 93 C 3.8111 7.9470 121.2796 62.1813 31.5080 175.5754 94 A 3.9485 8.0912 122.0661 54.9814 17.9344 179.3763 95 A 3.8859 8.1637 119.0994 55.4310 18.2885 179.8121 96 A 3.9956 7.7780 117.7444 54.7565 18.4566 178.8207 97 L 4.3022 7.3995 114.5375 53.8722 42.0164 176.3350 98 N 4.3740 7.8713 115.2006 54.4024 38.0424 175.1837 99 K 4.5510 7.9104 126.1523 56.6272 32.4412 180.9274 *101 V 4.1069 8.7072 127.8665 63.6479 32.4622 172.8504 102 L 5.1461 9.2033 128.1086 53.1366 44.8086 175.6605 103 T 5.4437 8.8903 112.9418 60.0103 72.4050 172.6140 104 F 5.8135 8.9818 117.1402 56.1528 42.0435 173.0166 105 T 5.0763 8.8658 113.2228 60.8575 70.1758 173.9992 106 S 4.4119 8.9548 121.1420 59.6821 63.4589 173.9335 107 D 4.5265 8.2382 120.4316 53.1884 42.0498 174.6173 108 R 4.3435 8.4601 124.3729 55.9751 30.9586 177.5887 109 R 4.2347 7.7638 118.4932 56.0730 31.7982 178.0169 110 N 5.2318 8.6026 116.5568 52.4290 38.1645 178.6305 *112 R 4.6092 8.5490 122.9202 57.4337 32.0724 177.4519 113 E 3.9788 8.2956 116.2934 59.3763 29.8125 178.3711 114 K 3.9182 8.0995 117.1403 59.7063 32.0117 178.1230 115 Y 3.9687 7.9385 113.6422 58.5898 38.1633 176.7135 116 G 3.8879 9.1596 107.3570 45.3630 0.0000 172.6355 117 S 4.4751 7.3473 112.5241 57.5153 65.0349 175.8521 118 G 3.9527 8.3362 110.3080 46.3254 0.0000 173.6945 119 V 4.8082 7.5337 112.4268 59.3218 35.8259 175.3948 120 D 4.8119 8.5536 122.2781 52.1246 41.2161 177.0644 121 K 4.0967 8.6917 117.1461 59.5611 32.5551 177.1575 122 D 4.7054 8.2272 117.7134 53.6932 40.9974 175.5989 123 N 4.2624 8.1006 115.7527 54.3936 37.9676 173.5535 124 L 4.5084 8.1596 116.5693 53.0296 43.3393 176.6149 125 R 4.3665 8.5698 122.3438 56.5038 30.8371 175.9819 126 V 4.1631 8.1989 124.0630 60.7476 32.7533 175.5428 127 E 4.1468 9.0306 127.3762 57.1650 30.4413 176.9196 128 G 4.2541 8.2935 109.5093 44.5441 0.0000 172.6965 129 F 4.5992 7.8570 112.7130 56.7198 40.5102 176.0006 130 G 3.8957 8.2518 107.4522 46.7503 0.0000 173.8434 131 L 4.5596 7.4961 117.6328 51.6211 44.8234 175.8791 132 P 4.8256 0.0000 0.0000 63.5220 31.7110 175.3275 133 F 4.7874 7.0964 112.3655 55.5544 40.2085 172.6553 134 N 4.5693 9.3942 117.9906 53.3427 39.3039 175.6102 135 L 4.2516 8.9960 129.3654 55.7785 38.9093 178.2966 *137 L 4.2352 7.5894 115.9032 54.9310 43.9149 176.4966 138 Y 4.8602 8.0371 120.8923 55.8801 40.0854 174.6735 139 D 4.6233 8.3593 124.7778 52.8438 40.0947 176.1831 140 G 3.6971 6.2132 108.6183 45.7474 0.0000 174.8839 141 V 3.6297 7.1631 119.1458 61.8767 32.0847 175.2866 142 E 3.7353 8.3710 126.5959 56.5985 29.7432 176.4874 143 V 3.8593 8.0365 125.1699 62.0820 32.0521 175.8485 144 F 4.7060 8.8247 126.6048 57.0725 39.8263 176.2401 145 D 4.9312 8.7634 120.9863 56.0910 41.5947 177.2097 146 S 4.3876 7.6001 112.4236 55.9247 66.4956 175.4640 147 F 3.2101 7.4881 124.0764 61.2505 39.0483 176.9906 148 E 4.0920 8.1504 117.8642 59.5361 29.4045 179.4195 149 S 4.0825 8.0963 114.0609 61.3109 63.1255 176.3708 150 A 2.5800 7.4557 123.9310 54.3402 18.0123 179.3944 151 F 4.2055 7.9828 119.4125 61.2570 39.4706 177.5040 152 K 3.7447 8.1224 118.3163 59.4542 31.9486 178.6093 153 Y 3.9410 7.6453 119.3011 60.4831 38.6067 177.7413 154 F 4.1627 8.3308 121.5583 61.5795 39.2940 177.1950 155 L 3.7320 7.7031 116.7531 57.5329 41.3744 179.0373 156 A 4.0544 7.5875 119.6944 53.7168 18.5114 177.6747 157 N 4.6567 7.3688 111.2697 52.9842 40.2146 174.9795 158 F 4.2487 7.7078 120.3315 55.3320 39.1190 172.0497 159 P 4.5047 0.0000 0.0000 61.6178 32.7528 177.5855 160 S 4.3832 8.4072 113.7958 58.9533 62.8872 174.4720 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 3 H 8.44 4.59 0.00 3.15 3.26 0.00 5.84 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 H 8.80 3.93 0.00 3.35 3.32 0.00 5.95 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 H 8.12 4.42 0.00 3.14 3.29 0.00 5.90 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 6 H 8.80 4.19 0.00 3.16 3.28 0.00 5.68 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 H 8.33 4.76 0.00 3.08 3.14 0.00 5.97 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 H 8.23 4.50 0.00 3.16 3.25 0.00 6.01 0.00 0.00 0.00 0.00 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *10 R 8.25 4.49 0.00 2.03 2.16 0.00 3.41 0.00 0.00 3.59 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.83 0.00 11 K 9.38 4.72 0.00 1.63 1.63 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.90 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.37 7.81 12 I 8.06 4.86 1.67 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.07 0.84 0.00 0.00 13 Y 8.96 4.61 0.00 3.06 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 14 I 7.89 4.84 1.75 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.90 1.15 0.00 0.00 15 A 8.90 4.23 1.38 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 0.00 0.00 16 G 8.13 4.54 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 17 P 0.00 4.27 0.00 1.81 1.50 0.00 3.46 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.72 0.00 18 A 7.13 3.62 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.32 3.43 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 -0.42 0.00 0.00 0.71 0.00 0.00 20 F 7.44 4.80 0.00 3.29 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 N 8.00 4.56 0.00 2.85 2.78 0.00 0.00 6.91 7.95 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 22 P 0.00 4.45 0.00 2.04 2.15 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 2.05 2.12 0.00 23 D 7.74 4.37 0.00 2.92 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 *25 G 7.82 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 A 8.07 4.07 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 27 S 8.61 4.06 0.00 4.03 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 28 Y 7.70 3.86 0.00 2.82 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 Y 8.11 4.16 0.00 2.94 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 30 N 8.61 4.34 0.00 2.71 2.82 0.00 0.00 7.02 6.79 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 31 K 7.68 3.83 0.00 1.65 1.62 0.00 1.59 0.00 0.00 1.49 0.00 0.00 2.86 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.46 7.81 32 V 7.31 2.87 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 -0.60 0.00 0.00 33 R 8.17 3.76 0.00 1.91 1.89 0.00 3.13 0.00 0.00 3.03 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.77 0.00 34 E 8.02 3.85 0.00 2.09 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 2.27 2.28 0.00 35 L 7.48 4.03 0.00 1.69 1.61 1.00 1.18 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 36 L 7.89 3.97 0.00 1.70 1.83 0.06 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.17 3.87 0.00 1.95 1.99 0.00 1.52 0.00 0.00 1.63 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.54 7.81 38 K 7.67 4.17 0.00 2.05 1.92 0.00 1.74 0.00 0.00 1.73 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.50 1.65 7.81 39 E 8.11 4.59 0.00 2.32 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 2.45 2.55 0.00 40 N 7.92 4.38 0.00 2.87 2.92 0.00 0.00 6.87 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 41 V 7.18 4.88 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 0.91 0.00 0.00 1.29 0.00 0.00 *43 P 0.00 4.24 0.00 1.99 1.94 0.00 3.72 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.88 0.00 44 L 8.98 4.51 0.00 1.72 1.77 0.98 0.68 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 45 I 7.82 4.17 1.71 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.40 -0.29 0.00 0.00 46 P 0.00 4.79 0.00 1.95 2.22 0.00 3.33 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.77 0.00 47 T 7.33 4.29 4.20 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 1.21 0.00 0.00 48 D 7.86 4.24 0.00 2.74 2.59 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 0.00 0.00 0.00 0.00 49 N 8.76 4.09 0.00 2.76 2.81 0.00 0.00 7.00 7.66 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 50 E 7.98 3.87 0.00 2.14 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 2.28 2.30 0.00 51 A 8.41 4.38 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 52 T 8.24 4.34 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 53 E 7.89 4.45 0.00 2.17 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 2.34 2.36 0.00 54 A 8.67 4.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 L 7.89 3.92 0.00 1.69 1.73 0.92 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 56 D 7.99 4.35 0.00 2.85 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 57 I 7.80 3.68 2.01 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 1.40 1.01 0.91 0.00 0.00 58 R 8.16 3.83 0.00 1.79 2.04 0.00 2.93 0.00 0.00 3.03 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.48 0.00 59 Q 8.18 3.94 0.00 2.36 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 60 K 7.98 3.93 0.00 1.90 1.96 0.00 1.85 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.46 1.48 7.81 61 N 8.31 4.56 0.00 3.05 2.93 0.00 0.00 7.02 6.71 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 62 I 8.06 3.70 2.02 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 1.58 0.84 0.91 0.00 0.00 63 Q 8.20 4.25 0.00 2.25 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.39 0.00 0.00 0.00 0.00 0.00 2.35 2.62 0.00 *65 I 7.77 3.85 1.79 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.05 0.78 0.00 0.00 66 K 8.05 3.92 0.00 1.89 1.87 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.55 7.81 67 D 8.03 4.58 0.00 2.68 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 68 C 7.46 4.51 0.00 3.20 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 69 D 8.77 4.69 0.00 2.40 1.54 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 70 A 7.69 4.75 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 0.00 0.00 0.00 0.00 0.00 0.00 71 V 8.48 4.78 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 1.27 0.00 0.00 1.06 0.00 0.00 72 I 8.59 5.03 1.85 0.00 0.00 0.31 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 0.98 0.88 0.00 0.00 73 A 9.23 5.16 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 74 D 9.00 3.43 0.00 2.53 2.39 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 75 L 7.95 4.55 0.00 1.42 1.15 0.20 0.52 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 76 S 8.18 4.50 0.00 3.79 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 77 P 0.00 4.31 0.00 2.21 2.14 0.00 3.78 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.03 0.00 78 F 8.74 4.73 0.00 2.87 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 79 R 9.00 3.46 0.00 1.54 1.68 0.00 2.68 0.00 0.00 2.88 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.50 0.00 80 G 7.84 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 81 H 8.46 4.43 0.00 2.90 3.20 0.00 5.70 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 82 E 7.96 4.54 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 2.56 2.39 0.00 83 P 0.00 5.07 0.00 1.97 1.89 0.00 3.82 0.00 0.00 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 2.21 0.00 84 D 8.41 4.59 0.00 2.22 2.35 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 85 C 8.89 4.38 0.00 3.25 3.24 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 0.00 86 G 8.27 3.60 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 0.00 0.00 0.00 87 T 8.59 4.20 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 nan 0.00 0.00 88 A 8.10 3.97 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 F 8.59 4.01 0.00 3.18 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 90 E 8.56 4.03 0.00 2.44 2.22 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 2.54 2.69 0.00 91 V 8.24 3.72 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 0.98 0.00 0.00 0.95 0.00 0.00 92 G 8.12 3.45 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 0.00 0.00 0.00 93 C 7.95 3.81 0.00 2.64 2.94 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 94 A 8.09 3.95 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 A 8.16 3.89 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 96 A 7.78 4.00 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 97 L 7.40 4.30 0.00 1.73 1.69 0.87 1.18 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 98 N 7.87 4.37 0.00 2.89 2.91 0.00 0.00 6.92 7.40 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 99 K 7.91 4.55 0.00 1.76 1.03 0.00 1.90 0.00 0.00 1.68 0.00 0.00 2.91 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.46 1.53 7.81 *101 V 8.71 4.11 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.03 0.00 0.00 102 L 9.20 5.15 0.00 1.66 1.66 1.20 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 103 T 8.89 5.44 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 1.26 0.00 0.00 104 F 8.98 5.81 0.00 3.38 3.33 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 0.00 105 T 8.87 5.08 4.58 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 1.46 0.00 0.00 106 S 8.95 4.41 0.00 4.14 4.11 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 0.00 107 D 8.24 4.53 0.00 2.64 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 0.00 108 R 8.46 4.34 0.00 1.82 1.91 0.00 3.54 0.00 0.00 3.33 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.73 0.00 109 R 7.76 4.23 0.00 1.87 1.91 0.00 3.11 0.00 0.00 3.16 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.69 0.00 110 N 8.60 5.23 0.00 2.70 2.23 0.00 0.00 6.88 7.56 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 *112 R 8.55 4.61 0.00 1.90 2.02 0.00 3.36 0.00 0.00 3.27 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.80 0.00 113 E 8.30 3.98 0.00 2.11 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 2.30 2.31 0.00 114 K 8.10 3.92 0.00 1.55 1.17 0.00 1.70 0.00 0.00 1.67 0.00 0.00 3.30 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.37 1.53 7.81 115 Y 7.94 3.97 0.00 2.98 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 0.00 116 G 9.16 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 0.00 117 S 7.35 4.48 0.00 3.83 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 0.00 118 G 8.34 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 0.00 0.00 0.00 119 V 7.53 4.81 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 0.79 0.00 0.00 0.96 0.00 0.00 120 D 8.55 4.81 0.00 2.93 2.52 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 0.00 0.00 0.00 0.00 121 K 8.69 4.10 0.00 1.91 2.04 0.00 1.56 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.46 1.49 7.81 122 D 8.23 4.71 0.00 2.78 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 0.00 123 N 8.10 4.26 0.00 2.85 2.90 0.00 0.00 7.06 7.91 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 0.00 124 L 8.16 4.51 0.00 1.86 1.51 0.91 1.21 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 0.00 125 R 8.57 4.37 0.00 1.68 1.85 0.00 3.17 0.00 0.00 3.15 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 126 V 8.20 4.16 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 0.76 0.00 0.00 0.49 0.00 0.00 127 E 9.03 4.15 0.00 2.20 2.22 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 2.57 2.40 0.00 128 G 8.29 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 0.00 0.00 0.00 0.00 129 F 7.86 4.60 0.00 2.97 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 G 8.25 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 0.00 131 L 7.50 4.56 0.00 1.57 1.22 0.78 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 132 P 0.00 4.83 0.00 1.80 2.11 0.00 2.65 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 0.49 1.35 0.00 133 F 7.10 4.79 0.00 3.09 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 0.00 134 N 9.39 4.57 0.00 2.79 2.91 0.00 0.00 7.36 7.78 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 0.00 135 L 9.00 4.25 0.00 1.76 1.73 0.77 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 *137 L 7.59 4.24 0.00 1.77 1.50 0.62 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 138 Y 8.04 4.86 0.00 3.03 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 0.00 139 D 8.36 4.62 0.00 2.68 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 0.00 140 G 6.21 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 0.00 141 V 7.16 3.63 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 0.42 0.00 0.00 0.94 0.00 0.00 142 E 8.37 3.74 0.00 1.75 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 1.77 2.12 0.00 143 V 8.04 3.86 2.03 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 1.02 0.00 0.00 1.05 0.00 0.00 144 F 8.82 4.71 0.00 3.39 3.03 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 0.00 145 D 8.76 4.93 0.00 2.77 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 0.00 146 S 7.60 4.39 0.00 4.07 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 0.00 147 F 7.49 3.21 0.00 2.74 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 0.00 148 E 8.15 4.09 0.00 2.11 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 0.00 2.44 2.52 0.00 149 S 8.10 4.08 0.00 4.19 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 A 7.46 2.58 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 F 7.98 4.21 0.00 2.65 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 0.00 152 K 8.12 3.74 0.00 1.97 1.80 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.41 1.64 7.81 153 Y 7.65 3.94 0.00 2.97 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 0.00 154 F 8.33 4.16 0.00 3.26 3.20 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 0.00 155 L 7.70 3.73 0.00 1.54 1.53 0.39 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 156 A 7.59 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 N 7.37 4.66 0.00 2.38 2.59 0.00 0.00 6.68 6.75 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 0.00 158 F 7.71 4.25 0.00 2.39 1.62 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 0.00 159 P 0.00 4.50 0.00 2.14 1.93 0.00 3.49 0.00 0.00 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.84 0.00 160 S 8.41 4.38 0.00 3.93 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 * Residues marked with a * may have inaccurate shift predictions.