NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.2892 0.0000 0.0000 62.1808 32.6018 175.2831 3 K 4.2354 8.3979 118.1447 54.5057 32.2046 175.5735 4 K 3.9970 9.0730 127.4803 56.8055 34.0010 175.0940 5 V 5.0711 8.1908 123.8763 61.5100 34.8060 173.9045 6 L 4.9954 8.8944 126.2980 53.3650 46.8038 175.0767 7 T 4.9204 7.5735 108.8104 59.6074 71.6579 173.3852 8 G 4.5820 8.2410 110.0816 46.3447 0.0000 171.0737 9 V 4.6664 8.0904 118.7825 61.0888 34.0309 175.4858 10 V 4.2201 8.9344 126.9777 63.0882 32.5348 176.4443 11 V 4.6722 8.2430 117.6758 60.2625 33.9789 175.3922 12 S 4.8037 7.3978 112.9935 58.0261 65.1155 176.3926 13 D 4.9234 8.9376 123.1891 52.7113 40.8977 176.7561 14 K 4.4296 7.5760 120.4914 55.9169 30.7197 176.2592 15 M 4.7155 7.2986 115.8754 54.1621 35.2249 175.5015 16 Q 4.1440 8.6205 120.2854 56.1403 28.6069 176.3342 17 K 4.0151 9.1872 122.1632 57.5727 29.5304 175.2271 18 T 5.3457 7.1152 111.2789 62.3406 73.0777 174.4225 19 V 4.8419 8.1084 113.7411 61.7821 36.0410 173.7101 20 T 4.2906 8.6619 123.9623 63.6518 69.6195 173.5739 21 V 4.6552 8.8694 126.8622 60.8989 34.7228 173.9963 22 L 4.8340 8.6203 130.1097 53.7233 43.4711 174.8467 23 V 4.5093 8.9001 127.9420 61.4429 33.1434 174.9340 24 E 4.8819 8.5965 126.9691 55.6896 31.7788 175.5419 25 R 4.7026 8.4955 120.5128 55.5453 34.0037 173.7594 26 Q 5.1326 8.3510 123.7089 54.5205 32.1045 173.8952 27 F 4.7619 7.8091 113.1438 55.7314 41.7069 171.1469 28 P 4.8978 0.0000 0.0000 62.2498 32.1770 176.2175 29 H 4.3641 9.0130 124.9925 55.5723 30.2436 174.0063 30 P 4.2747 0.0000 0.0000 65.2900 30.8001 176.3976 31 L 4.4985 8.2595 116.3584 54.4570 43.5931 175.8483 32 Y 4.7655 7.6624 113.6688 57.2993 39.0699 175.9784 33 G 4.0945 7.6821 111.0789 47.2976 0.0000 173.3374 34 K 4.7170 7.1846 118.1115 51.3800 33.3376 174.8340 35 V 3.9961 8.5441 128.4357 63.1988 31.9344 174.9642 36 I 4.4075 8.4476 122.4517 59.3272 40.0856 174.8627 37 K 4.9281 8.1278 122.1788 55.1748 35.0123 175.4575 38 R 4.7630 8.5160 120.9646 55.4327 33.8781 173.7636 39 S 5.3318 8.5951 118.6450 56.7643 66.7478 172.6571 40 K 4.6580 8.9575 119.9384 55.1722 35.9301 174.3469 41 K 5.2147 8.5401 124.9549 55.0639 34.2734 175.0401 42 Y 4.5655 9.1708 122.7202 55.9803 40.8541 174.9044 43 L 4.6590 8.7180 124.3357 54.3333 42.5284 176.1783 44 A 4.9812 8.8211 126.4952 50.8077 21.7088 175.1085 45 H 4.9614 9.0130 120.8637 55.2992 31.4177 173.6320 46 D 5.1244 8.7662 127.4552 51.1842 40.7594 174.3165 47 P 4.1742 0.0000 0.0000 64.6801 31.5241 177.7707 48 E 4.3191 8.0563 116.1815 55.4248 30.4232 175.3035 49 E 3.9423 7.9420 118.6369 57.3450 27.5249 174.8028 50 K 4.1649 8.5109 118.3482 58.6036 34.3109 176.8432 51 Y 3.9536 7.5970 117.8018 57.6889 37.9765 176.5871 52 K 4.5052 8.4682 123.8176 54.3387 35.3393 175.3372 53 L 3.9765 8.4009 120.2689 56.2099 42.2838 177.6146 54 G 4.0475 8.3466 107.4834 46.0855 0.0000 173.3843 55 D 4.6343 7.6986 119.7206 53.8894 42.8010 175.9711 56 V 4.8315 8.3807 121.7845 61.0274 33.0923 174.6692 57 V 4.8254 8.0225 122.1252 59.4671 35.4454 174.0611 58 E 4.8848 8.2804 119.4960 55.0606 32.8270 175.6150 59 I 4.6583 8.7162 124.0191 59.5123 40.3692 174.4409 60 I 5.0784 8.3622 124.9337 58.8036 41.1378 173.8492 61 E 2.6306 9.0721 130.2874 57.0430 29.7820 176.1699 62 S 4.6908 7.6613 121.0608 56.2503 67.6396 173.7466 63 R 3.8992 8.4280 120.7585 55.5437 30.2955 174.2646 64 P 4.2107 0.0000 0.0000 63.5888 31.6203 176.0767 65 I 4.2145 7.8170 123.3785 61.5936 38.7554 175.4262 66 S 4.5117 7.3772 112.1944 57.2268 64.7774 175.8970 67 K 3.9338 7.9455 121.6648 57.4442 32.3608 178.2392 68 R 4.0379 8.5640 122.2066 56.8385 30.3805 175.7305 69 K 4.5195 8.3575 118.9782 54.9329 32.0953 175.7866 70 R 4.6632 8.2947 129.4087 55.0276 31.5509 175.3164 71 F 5.0863 8.2448 116.3674 56.4746 43.9266 173.9814 72 R 4.8477 8.4432 122.8408 54.2812 32.1117 176.2646 73 V 3.6548 8.0132 123.5615 63.6805 31.7355 174.7310 74 L 4.5895 9.1470 129.9247 55.4235 42.7474 176.2473 75 R 4.7320 7.2027 112.1967 55.0020 32.2001 173.0226 76 L 4.4348 8.9660 123.5278 54.8852 43.1439 176.4064 77 V 4.6174 9.0667 125.4746 63.0948 32.3254 174.3050 78 E 4.5322 8.4444 115.9951 54.8554 29.1984 175.3756 79 S 4.7857 8.5639 117.5158 56.8077 64.5040 172.6306 80 G 3.9794 8.5560 111.3995 46.0631 0.0000 173.9978 81 R 4.7874 8.3322 130.5338 54.1367 31.8282 177.5220 82 M 4.0802 8.5343 119.9315 58.4084 31.6936 177.6457 83 D 4.3227 8.0827 119.1341 56.4659 39.2070 178.5940 84 L 4.0625 8.2301 120.8360 57.5067 41.7114 179.5193 85 V 3.7094 7.8672 117.6953 66.4637 31.3962 176.8246 86 E 3.8286 8.8355 117.8093 59.9801 29.2758 179.2189 87 K 3.7615 8.0701 115.6752 60.3309 32.2459 178.1652 88 Y 4.3559 8.0190 118.7170 61.3237 38.6605 178.9648 89 L 3.5909 7.8778 119.4373 57.4194 41.7256 179.4944 90 I 3.5686 7.9809 120.1354 64.3797 36.8696 178.3116 91 R 3.6972 7.8791 117.8785 59.4313 30.2641 178.5333 92 R 3.2123 7.1765 117.8187 59.4233 29.8977 178.4479 93 Q 3.9760 7.9047 117.7096 59.1055 28.6627 178.6469 94 N 4.3773 8.0007 117.0440 55.8051 38.4178 176.8682 95 Y 4.2883 7.4300 118.7910 61.2863 37.8685 178.1568 96 E 4.2437 7.8037 118.3008 58.1900 29.6385 177.3823 97 S 4.8140 7.8882 112.3103 58.4179 63.2963 174.3318 98 L 4.8722 8.4339 117.9099 54.9989 43.5447 179.1077 99 S 4.6374 7.8754 116.7718 58.2738 63.0481 176.4918 100 K 4.4496 8.2516 111.1544 56.4520 34.3199 176.2759 *101 R 4.1415 7.9317 120.2156 56.2307 30.0213 176.3796 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 P 0.00 4.29 0.00 2.20 2.16 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.00 0.00 3 K 8.40 4.24 0.00 1.73 1.89 0.00 1.77 0.00 0.00 1.77 0.00 0.00 2.79 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.37 1.47 7.81 4 K 9.07 4.00 0.00 1.98 1.91 0.00 1.50 0.00 0.00 1.62 0.00 0.00 2.88 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.56 1.56 7.81 5 V 8.19 5.07 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 0.92 0.00 0.00 0.99 0.00 0.00 6 L 8.89 5.00 0.00 1.22 1.24 0.66 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 7 T 7.57 4.92 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 1.21 0.00 0.00 8 G 8.24 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 0.00 0.00 0.00 0.00 9 V 8.09 4.67 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 1.00 0.00 0.00 0.91 0.00 0.00 10 V 8.93 4.22 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 0.93 0.00 0.00 1.08 0.00 0.00 11 V 8.24 4.67 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 0.56 0.00 0.00 0.73 0.00 0.00 12 S 7.40 4.80 0.00 3.93 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 13 D 8.94 4.92 0.00 2.78 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.58 4.43 0.00 1.82 1.88 0.00 1.74 0.00 0.00 1.73 0.00 0.00 2.90 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.50 1.44 7.81 15 M 7.30 4.72 0.00 1.98 1.94 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.58 0.00 16 Q 8.62 4.14 0.00 2.14 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.94 6.27 0.00 0.00 0.00 0.00 0.00 2.46 2.39 0.00 17 K 9.19 4.02 0.00 2.04 1.93 0.00 1.66 0.00 0.00 1.88 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.47 7.81 18 T 7.12 5.35 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 1.27 0.00 0.00 19 V 8.11 4.84 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 1.09 0.00 0.00 0.95 0.00 0.00 20 T 8.66 4.29 4.23 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 1.16 0.00 0.00 21 V 8.87 4.66 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 0.81 0.00 0.00 0.92 0.00 0.00 22 L 8.62 4.83 0.00 1.54 1.54 0.87 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 23 V 8.90 4.51 2.15 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 0.78 0.00 0.00 0.52 0.00 0.00 24 E 8.60 4.88 0.00 1.87 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 2.24 2.27 0.00 25 R 8.50 4.70 0.00 1.93 1.93 0.00 3.17 0.00 0.00 3.32 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.67 0.00 26 Q 8.35 5.13 0.00 1.98 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.68 0.00 0.00 0.00 0.00 0.00 2.20 2.33 0.00 27 F 7.81 4.76 0.00 3.08 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 28 P 0.00 4.90 0.00 2.07 2.11 0.00 3.87 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 2.10 2.16 0.00 29 H 9.01 4.36 0.00 3.40 3.38 0.00 5.62 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 30 P 0.00 4.27 0.00 2.19 2.18 0.00 3.62 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.94 0.00 31 L 8.26 4.50 0.00 1.34 1.13 0.74 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 7.66 4.77 0.00 2.70 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 33 G 7.68 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 0.00 0.00 0.00 0.00 34 K 7.18 4.72 0.00 1.83 1.72 0.00 1.76 0.00 0.00 1.62 0.00 0.00 2.88 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.50 7.81 35 V 8.54 4.00 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 0.84 0.00 0.00 0.93 0.00 0.00 36 I 8.45 4.41 1.70 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 -0.31 0.93 0.00 0.00 37 K 8.13 4.93 0.00 1.57 1.68 0.00 1.75 0.00 0.00 1.60 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.28 1.31 7.81 38 R 8.52 4.76 0.00 1.89 1.79 0.00 3.20 0.00 0.00 3.28 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.66 0.00 39 S 8.60 5.33 0.00 3.87 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 K 8.96 4.66 0.00 1.87 1.84 0.00 1.51 0.00 0.00 1.60 0.00 0.00 2.13 0.00 0.00 2.52 0.00 0.00 0.00 0.00 0.95 1.24 7.81 41 K 8.54 5.21 0.00 1.59 1.64 0.00 1.60 0.00 0.00 1.18 0.00 0.00 2.70 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.27 1.28 7.81 42 Y 9.17 4.57 0.00 2.56 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 43 L 8.72 4.66 0.00 1.58 1.67 0.94 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 44 A 8.82 4.98 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 45 H 9.01 4.96 0.00 3.29 3.24 0.00 5.73 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 D 8.77 5.12 0.00 2.82 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 47 P 0.00 4.17 0.00 2.23 2.20 0.00 3.80 0.00 0.00 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.01 0.00 48 E 8.06 4.32 0.00 1.93 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 2.28 2.29 0.00 49 E 7.94 3.94 0.00 2.06 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 2.24 0.00 50 K 8.51 4.16 0.00 1.54 1.75 0.00 1.00 0.00 0.00 1.47 0.00 0.00 3.21 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.35 0.57 7.81 51 Y 7.60 3.95 0.00 2.99 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 52 K 8.47 4.51 0.00 1.87 1.84 0.00 1.59 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.66 1.35 7.81 53 L 8.40 3.98 0.00 1.96 1.62 0.98 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 54 G 8.35 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 0.00 0.00 0.00 55 D 7.70 4.63 0.00 2.91 2.69 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 56 V 8.38 4.83 2.21 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 1.29 0.00 0.00 0.93 0.00 0.00 57 V 8.02 4.83 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 0.77 0.00 0.00 0.76 0.00 0.00 58 E 8.28 4.88 0.00 1.80 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 2.16 2.36 0.00 59 I 8.72 4.66 1.54 0.00 0.00 0.72 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 0.56 0.92 0.00 0.00 60 I 8.36 5.08 1.90 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 1.09 1.50 0.99 0.00 0.00 61 E 9.07 2.63 0.00 1.90 1.78 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 2.12 2.03 0.00 62 S 7.66 4.69 0.00 3.66 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 63 R 8.43 3.90 0.00 1.73 1.79 0.00 3.23 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.62 0.00 64 P 0.00 4.21 0.00 2.05 1.99 0.00 3.66 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.09 0.00 65 I 7.82 4.21 1.83 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 1.27 0.74 0.71 0.00 0.00 66 S 7.38 4.51 0.00 3.92 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 K 7.95 3.93 0.00 1.81 1.73 0.00 1.85 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.51 1.43 7.81 68 R 8.56 4.04 0.00 1.95 2.03 0.00 3.28 0.00 0.00 3.14 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.66 0.00 69 K 8.36 4.52 0.00 1.79 1.71 0.00 1.67 0.00 0.00 1.67 0.00 0.00 3.11 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.41 1.61 7.81 70 R 8.29 4.66 0.00 1.88 1.71 0.00 3.24 0.00 0.00 3.36 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.63 0.00 71 F 8.24 5.09 0.00 3.00 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 72 R 8.44 4.85 0.00 1.77 1.87 0.00 3.17 0.00 0.00 3.10 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.56 0.00 73 V 8.01 3.65 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.70 0.00 0.00 74 L 9.15 4.59 0.00 1.57 1.65 0.93 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 75 R 7.20 4.73 0.00 1.94 2.01 0.00 3.04 0.00 0.00 3.29 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 76 L 8.97 4.43 0.00 1.94 1.72 1.17 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 77 V 9.07 4.62 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 0.86 0.00 0.00 0.98 0.00 0.00 78 E 8.44 4.53 0.00 2.27 2.40 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 2.18 2.13 0.00 79 S 8.56 4.79 0.00 3.85 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 80 G 8.56 3.98 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 0.00 0.00 0.00 81 R 8.33 4.79 0.00 1.96 1.87 0.00 3.46 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.75 0.00 82 M 8.53 4.08 0.00 2.03 2.15 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.58 0.00 83 D 8.08 4.32 0.00 2.87 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 84 L 8.23 4.06 0.00 1.81 1.77 0.92 0.69 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 85 V 7.87 3.71 2.27 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 1.16 0.00 0.00 1.04 0.00 0.00 86 E 8.84 3.83 0.00 2.20 1.94 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 2.61 2.53 0.00 87 K 8.07 3.76 0.00 1.95 1.87 0.00 1.71 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.64 1.64 7.81 88 Y 8.02 4.36 0.00 3.04 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 89 L 7.88 3.59 0.00 2.00 1.58 0.91 0.49 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 90 I 7.98 3.57 1.87 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.77 0.85 0.00 0.00 91 R 7.88 3.70 0.00 1.57 1.81 0.00 3.19 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.74 0.00 92 R 7.18 3.21 0.00 1.67 1.81 0.00 2.84 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 93 Q 7.90 3.98 0.00 2.18 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.57 0.00 0.00 0.00 0.00 0.00 2.33 2.54 0.00 94 N 8.00 4.38 0.00 2.71 2.80 0.00 0.00 7.00 7.64 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 95 Y 7.43 4.29 0.00 3.07 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 96 E 7.80 4.24 0.00 2.00 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 0.00 2.35 2.37 0.00 97 S 7.89 4.81 0.00 3.99 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 98 L 8.43 4.87 0.00 1.79 1.71 1.04 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 99 S 7.88 4.64 0.00 3.98 3.79 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 0.00 100 K 8.25 4.45 0.00 1.73 1.74 0.00 1.78 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.36 1.42 7.81 *101 R 7.93 4.14 0.00 1.57 1.74 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.