NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *2 S 4.4881 8.3231 117.1058 58.2691 63.0770 171.0983 3 G 4.1338 8.0642 102.3463 47.3995 0.0000 171.5467 4 I 4.6410 7.6894 121.1988 59.0402 39.4911 176.2046 5 A 4.1932 8.1025 122.4877 55.7093 18.2487 179.2303 6 L 3.9703 8.0206 116.0516 57.5236 41.7093 179.8856 7 S 4.2252 7.9768 114.8210 61.0208 63.2079 175.8485 8 R 3.9780 8.0224 121.1848 59.7443 29.8052 178.3550 9 L 4.0624 8.4555 118.5030 57.8314 41.7372 179.0876 10 A 3.9955 7.7426 120.1826 55.5300 18.3016 179.5244 11 Q 4.0111 8.8235 116.4729 59.5012 28.8261 179.1938 12 E 4.3575 9.0850 119.6903 59.3939 29.3246 179.7293 13 R 4.2229 8.2672 118.8772 59.4678 30.1928 178.4066 14 K 3.9608 8.0141 117.5307 59.6050 32.1163 178.7901 15 A 4.0468 8.6796 121.0898 55.3385 18.0549 179.4209 16 W 4.4646 8.2459 126.9025 60.0783 30.8264 178.2094 17 R 4.2967 8.4423 119.7215 59.8548 29.6974 179.3074 18 K 4.0754 7.9898 122.0203 58.4567 32.2944 178.2652 19 D 4.9168 7.8731 119.7194 52.1021 44.2120 174.0352 20 H 4.0530 7.9200 117.7615 53.6996 30.3855 172.1074 21 P 4.2318 0.0000 0.0000 63.0511 31.3706 175.2586 22 F 4.4517 8.7024 122.4440 59.4183 39.9179 175.8215 23 G 3.7832 8.2125 115.7415 45.1745 0.0000 173.2604 24 F 4.9049 7.6458 117.3413 56.3872 40.5364 175.2391 25 V 4.7212 8.6052 122.6266 60.8312 34.3379 175.2608 26 A 4.4844 8.0988 128.3358 50.3310 18.0033 174.9867 27 V 3.9035 7.4542 121.8315 60.2860 33.8356 175.1428 28 P 4.4178 0.0000 0.0000 62.8264 32.5328 173.8164 29 T 4.8328 7.6477 110.3160 60.5279 71.7979 173.3346 30 K 5.0077 8.3063 118.4313 55.2771 36.2647 176.2716 31 N 4.7339 8.2849 120.8461 51.4562 40.0893 173.9804 32 P 4.3541 0.0000 0.0000 66.1032 31.4959 178.1625 33 D 4.3281 8.1187 118.1561 55.5931 40.9988 177.8462 34 G 3.9358 8.1214 107.7597 45.3610 0.0000 174.0314 35 T 4.0948 7.1513 109.4078 62.2114 69.7233 172.1130 36 M 4.5672 8.3789 120.2975 54.1119 34.1503 175.1255 37 N 4.6597 8.9063 125.3834 52.6380 39.3836 174.6039 38 L 4.1512 8.4583 125.7406 56.2591 43.0317 177.6134 39 M 4.6358 7.9264 116.4280 55.8768 33.1339 175.5346 40 N 5.3304 8.1346 117.5472 52.9206 42.3692 173.5035 41 W 5.0094 9.3980 125.9908 55.0323 33.3133 174.8928 42 E 4.5550 9.1599 119.7792 55.2100 30.9670 175.6868 43 C 5.3067 9.4032 122.5282 58.0404 31.5415 173.1956 44 A 5.0272 8.2301 121.6953 51.3152 21.6305 175.1411 45 I 4.0789 8.9419 124.6099 59.9284 38.8521 174.7407 46 P 4.5093 0.0000 0.0000 61.9687 32.1975 177.8624 47 G 4.4171 8.1447 111.0765 45.4600 0.0000 175.1651 48 K 4.4536 9.0429 128.9944 55.4398 33.8887 176.2997 49 K 4.5830 8.2466 127.0237 55.9447 31.8251 172.2079 50 G 4.5313 9.2043 119.6027 45.2607 0.0000 174.2414 51 T 4.1784 7.8562 110.7386 60.3342 69.1934 173.0848 52 P 4.5606 0.0000 0.0000 63.9492 31.6321 176.9057 53 W 4.3848 8.4130 119.3062 57.1714 29.7192 176.0510 54 E 4.2826 7.9850 120.2112 56.9825 29.6064 176.2499 55 G 4.1700 9.2770 114.4996 45.5766 0.0000 174.2912 56 G 3.5808 7.7034 106.6670 44.9666 0.0000 172.0283 57 L 4.7861 8.9799 122.7922 53.0197 44.4237 175.6083 58 F 4.9323 8.9744 126.3779 55.6930 40.8809 175.7760 59 K 4.9538 9.0063 125.6290 56.6112 33.8297 175.3133 60 L 4.8111 9.1039 123.3873 55.0235 44.2066 174.8987 61 R 4.8004 9.0182 123.3116 56.1763 32.8908 174.8702 62 M 4.5887 8.4068 119.1536 54.9914 34.9094 172.8730 63 L 5.2474 8.4616 127.5626 53.3460 43.6853 175.9606 64 F 4.9134 9.0367 122.7222 55.7357 41.2328 175.7674 65 K 4.5007 8.3930 121.1254 54.5181 34.1010 176.1427 66 D 4.5560 8.7302 119.5198 57.5645 41.1910 177.2262 67 D 4.5143 8.4826 117.5517 56.6087 39.5931 175.7691 68 Y 4.3511 7.7179 119.1787 55.6128 39.7509 174.1505 69 P 3.4475 0.0000 0.0000 62.7840 31.5243 177.1531 70 S 4.1189 7.7386 114.4449 61.8525 63.1428 173.9025 71 S 4.5073 7.6520 115.2315 55.7078 63.5801 172.2847 72 P 2.9700 0.0000 0.0000 61.7181 31.4101 173.3940 73 P 4.1562 0.0000 0.0000 60.9870 32.4775 176.0498 74 K 4.0685 8.1828 124.9212 56.3809 33.7802 175.3644 75 C 5.1491 8.3411 122.8101 57.8704 32.2676 173.0103 76 K 4.9802 8.1805 120.4568 54.5361 35.9392 175.4987 77 F 4.8517 9.3551 124.3022 57.2372 39.8439 175.0358 78 E 4.8036 8.8412 123.1307 53.9998 31.3165 174.4470 79 P 4.7423 0.0000 0.0000 60.7413 32.9378 174.1486 80 P 4.5108 0.0000 0.0000 63.0047 31.5647 176.5176 81 L 4.4689 8.2344 121.6075 53.5645 43.2447 176.6236 82 F 4.7487 9.3763 124.0303 57.1833 38.4523 173.8313 83 H 4.6430 8.2822 125.1161 54.2176 33.0648 172.7448 84 P 4.0280 0.0000 0.0000 65.2539 31.6082 176.9456 85 N 4.8193 8.1121 114.4277 52.7281 39.1073 174.0139 86 V 4.4047 7.6869 118.5435 60.9214 33.1234 174.8115 87 Y 4.6424 8.2511 125.0807 56.7719 38.4320 176.4371 88 P 4.3672 0.0000 0.0000 65.6352 31.5292 178.3500 89 S 4.2075 8.0803 111.3190 59.6539 63.3364 175.0086 90 G 4.1297 8.5356 110.4855 45.1418 0.0000 173.2870 91 T 4.4908 7.7883 117.5696 63.5477 69.7824 173.5849 92 V 4.4679 8.2924 126.0829 61.7171 32.6498 174.5139 93 C 4.6568 8.4462 129.3559 57.8707 32.6508 172.8686 94 L 4.5772 8.3996 127.7975 53.7857 45.0775 176.1292 95 S 4.0671 8.8761 121.5824 61.7097 62.9367 176.6194 96 I 3.7431 8.0510 122.4126 63.7515 36.8729 177.4282 97 L 4.2432 8.3012 117.5177 55.0503 41.9335 176.0733 98 E 4.3646 8.2136 121.8379 54.6378 29.9381 175.8413 99 E 3.9978 8.3471 128.6778 59.5367 29.6965 177.8839 100 D 4.9320 8.0039 115.0723 53.0764 40.1266 176.5251 101 K 4.4852 8.5778 116.3912 57.1201 33.9392 176.2625 102 D 4.7273 8.7148 125.0058 54.2323 42.5417 176.5892 103 W 4.4771 7.9019 129.7197 56.4219 31.5289 175.3724 104 R 4.1524 6.8358 123.1426 53.4088 33.4416 174.0290 105 P 3.8404 0.0000 0.0000 65.7379 31.3401 177.3834 106 A 3.9959 7.5088 118.0827 53.6005 18.4063 177.2553 107 I 4.2055 7.0793 118.2104 60.8685 38.0576 176.1571 108 T 4.7680 9.4444 115.9611 59.9081 72.4651 175.7951 109 I 3.7446 8.6707 121.8094 64.2341 36.9393 178.5764 110 K 4.1544 8.2843 120.1189 59.8170 31.3788 178.5020 111 Q 3.9771 7.9149 117.8965 59.4446 28.6629 178.1891 112 I 3.6447 7.9104 119.9851 65.0272 37.2060 177.8902 113 L 4.0735 8.2516 118.8953 58.3273 41.7397 179.9711 114 L 4.2410 8.1722 118.5966 57.9319 41.5011 179.4475 115 G 3.6341 9.4222 106.0432 47.8906 0.0000 175.3741 116 I 3.6734 8.3886 123.0269 63.9438 37.5229 177.9479 117 Q 4.1042 8.3305 120.2126 59.2034 28.8894 177.9866 118 E 3.9561 8.1325 118.7058 59.5961 29.4079 178.7984 119 L 3.8650 8.2581 121.4759 57.6410 41.8099 178.6324 120 L 2.9791 7.0155 118.2290 57.1733 41.3994 177.6049 121 N 4.9134 7.4555 113.1263 53.4789 39.7040 174.6115 122 E 4.7586 7.6317 115.9995 54.9474 29.3799 174.0544 123 P 4.4402 0.0000 0.0000 62.6175 33.2786 177.1274 124 N 4.7633 8.8357 121.0034 51.5917 37.6950 175.6764 125 I 3.5462 7.2388 112.8919 63.6934 37.9463 177.5066 126 Q 4.1518 7.9881 119.0841 56.1040 28.5852 175.3685 127 D 4.6268 7.0736 114.3025 53.8242 43.4363 173.9715 128 P 4.4666 0.0000 0.0000 61.8308 32.4087 176.8861 129 A 4.3622 8.3210 119.6491 51.2680 19.9039 176.0899 130 Q 4.6615 7.6101 115.1459 53.9206 31.5162 174.4368 131 A 4.0617 9.0356 127.7125 56.1775 18.5093 178.5667 132 E 3.7428 8.2574 115.5094 59.9939 29.9966 179.0111 133 A 4.2191 8.6635 120.0143 55.2566 18.6296 178.7294 134 Y 4.0794 7.8167 117.8833 61.7307 38.6399 178.2116 135 T 3.6352 8.1775 116.3007 66.6739 68.4436 176.2293 136 I 3.5986 7.8181 119.8041 64.7858 37.1358 177.7921 137 Y 3.7774 8.2001 119.5657 60.9235 38.6306 178.0162 138 C 4.1516 7.6351 115.7848 62.7670 28.4070 175.2075 139 Q 4.0745 8.1109 120.9414 57.7840 28.6414 176.7731 140 N 4.7574 7.9847 116.6433 51.4841 42.8335 174.8194 141 R 3.8075 8.6351 125.5003 59.3557 30.5062 178.4412 142 V 3.5864 7.9339 117.5331 66.1399 31.1341 177.5384 143 E 3.8707 8.0541 118.3488 59.3730 29.7097 177.5377 144 Y 4.1588 7.6622 118.5518 61.0359 38.7135 178.3444 145 E 3.6905 8.3631 119.0937 59.3429 29.2086 178.9225 146 K 3.8217 7.9203 119.6095 59.8901 32.0420 178.8832 147 R 3.7388 8.6731 119.1475 58.9176 29.8286 179.1159 148 V 2.9832 7.3244 118.0102 65.8756 31.4878 178.0391 149 R 3.9068 8.1733 117.8560 59.8468 29.8450 178.3225 150 A 3.9084 7.6291 119.6187 54.8463 18.1718 179.0647 151 Q 3.9208 8.1412 117.6247 59.3428 29.3500 179.3854 152 A 4.4501 8.3443 121.9301 55.0619 18.4537 179.3504 153 K 3.8293 7.9678 118.1779 59.7482 32.0965 178.6779 154 K 3.8418 8.1794 118.4414 58.5036 31.8728 176.6523 155 F 4.5884 8.4078 117.8422 56.7884 39.7918 174.3761 156 A 4.6192 7.8316 123.2977 50.0262 19.5307 176.8551 157 P 4.3967 0.0000 0.0000 62.7773 31.4633 176.4137 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ *2 S 8.32 4.49 0.00 3.65 3.72 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 3 G 8.06 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 4 I 7.69 4.64 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 1.37 0.76 0.95 0.00 0.00 5 A 8.10 4.19 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 L 8.02 3.97 0.00 1.73 1.78 0.94 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 7 S 7.98 4.23 0.00 4.02 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 8 R 8.02 3.98 0.00 1.97 2.26 0.00 3.01 0.00 0.00 3.18 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.77 0.00 9 L 8.46 4.06 0.00 1.84 1.78 0.85 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 10 A 7.74 4.00 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 11 Q 8.82 4.01 0.00 2.33 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.69 0.00 0.00 0.00 0.00 0.00 2.71 2.61 0.00 12 E 9.09 4.36 0.00 2.29 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 0.00 2.48 2.64 0.00 13 R 8.27 4.22 0.00 1.85 2.14 0.00 3.25 0.00 0.00 2.74 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.70 0.00 14 K 8.01 3.96 0.00 2.09 1.91 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.66 7.81 15 A 8.68 4.05 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 0.00 0.00 16 W 8.25 4.46 0.00 3.76 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 17 R 8.44 4.30 0.00 2.04 2.08 0.00 3.32 0.00 0.00 3.33 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.95 0.00 18 K 7.99 4.08 0.00 1.85 1.74 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.91 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.40 1.33 7.81 19 D 7.87 4.92 0.00 2.57 2.41 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 20 H 7.92 4.05 0.00 1.40 1.88 0.00 5.80 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 P 0.00 4.23 0.00 1.76 1.91 0.00 2.91 0.00 0.00 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.45 0.00 22 F 8.70 4.45 0.00 2.99 3.13 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 23 G 8.21 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 0.00 0.00 0.00 24 F 7.65 4.90 0.00 3.38 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 25 V 8.61 4.72 2.16 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 1.10 0.00 0.00 1.00 0.00 0.00 26 A 8.10 4.48 -0.08 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 0.00 0.00 0.00 0.00 0.00 0.00 27 V 7.45 3.90 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 0.96 0.00 0.00 0.95 0.00 0.00 28 P 0.00 4.42 0.00 1.41 1.08 0.00 3.26 0.00 0.00 3.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.44 0.00 29 T 7.65 4.83 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 1.28 0.00 0.00 30 K 8.31 5.01 0.00 1.55 1.70 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.44 1.35 7.81 31 N 8.28 4.73 0.00 2.63 2.75 0.00 0.00 6.97 8.88 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 32 P 0.00 4.35 0.00 2.20 2.29 0.00 3.70 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 2.06 1.98 0.00 33 D 8.12 4.33 0.00 2.78 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 34 G 8.12 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 35 T 7.15 4.09 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 1.19 0.00 0.00 36 M 8.38 4.57 0.00 1.91 1.87 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.24 0.00 37 N 8.91 4.66 0.00 2.56 2.62 0.00 0.00 7.16 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 38 L 8.46 4.15 0.00 1.69 1.65 0.93 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 39 M 7.93 4.64 0.00 2.14 2.11 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.49 0.00 40 N 8.13 5.33 0.00 2.84 2.83 0.00 0.00 6.99 7.83 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 41 W 9.40 5.01 0.00 3.23 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 42 E 9.16 4.56 0.00 1.92 1.88 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 2.27 2.28 0.00 43 C 9.40 5.31 0.00 2.85 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 44 A 8.23 5.03 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 45 I 8.94 4.08 2.03 0.00 0.00 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 1.44 0.66 0.78 0.00 0.00 46 P 0.00 4.51 0.00 2.00 2.02 0.00 2.20 0.00 0.00 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.52 0.00 47 G 8.14 4.42 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 0.00 48 K 9.04 4.45 0.00 1.84 1.76 0.00 1.83 0.00 0.00 1.92 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.50 1.53 7.81 49 K 8.25 4.58 0.00 1.81 1.65 0.00 1.72 0.00 0.00 2.61 0.00 0.00 2.72 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.37 1.01 7.81 50 G 9.20 4.53 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 0.00 51 T 7.86 4.18 4.69 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 1.37 0.00 0.00 52 P 0.00 4.56 0.00 2.08 2.21 0.00 4.15 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.20 0.00 53 W 8.41 4.38 0.00 3.51 3.42 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 54 E 7.99 4.28 0.00 2.38 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 2.37 2.34 0.00 55 G 9.28 4.17 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 0.00 56 G 7.70 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 0.00 0.00 0.00 57 L 8.98 4.79 0.00 1.29 1.43 0.88 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 58 F 8.97 4.93 0.00 3.06 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 K 9.01 4.95 0.00 1.98 2.06 0.00 2.03 0.00 0.00 1.94 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.63 1.61 7.81 60 L 9.10 4.81 0.00 1.40 1.38 0.76 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 61 R 9.02 4.80 0.00 2.10 1.84 0.00 3.13 0.00 0.00 3.12 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.82 0.00 62 M 8.41 4.59 0.00 2.17 1.78 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 2.10 1.87 0.00 63 L 8.46 5.25 0.00 1.58 1.56 0.88 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 64 F 9.04 4.91 0.00 2.66 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 65 K 8.39 4.50 0.00 2.01 1.76 0.00 1.77 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.32 1.30 7.81 66 D 8.73 4.56 0.00 2.66 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 67 D 8.48 4.51 0.00 2.85 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 68 Y 7.72 4.35 0.00 3.05 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 69 P 0.00 3.45 0.00 2.00 1.31 0.00 3.80 0.00 0.00 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.81 0.00 70 S 7.74 4.12 0.00 4.07 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 S 7.65 4.51 0.00 4.07 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 72 P 0.00 2.97 0.00 1.50 0.49 0.00 3.42 0.00 0.00 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.75 0.00 73 P 0.00 4.16 0.00 1.00 0.49 0.00 3.08 0.00 0.00 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.24 0.00 74 K 8.18 4.07 0.00 1.68 1.49 0.00 1.46 0.00 0.00 1.55 0.00 0.00 2.72 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.31 1.29 7.81 75 C 8.34 5.15 0.00 2.65 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 76 K 8.18 4.98 0.00 1.66 1.64 0.00 1.65 0.00 0.00 1.61 0.00 0.00 2.81 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.30 1.32 7.81 77 F 9.36 4.85 0.00 2.92 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 78 E 8.84 4.80 0.00 1.93 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 2.29 2.27 0.00 79 P 0.00 4.74 0.00 2.34 2.23 0.00 4.32 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 80 P 0.00 4.51 0.00 2.16 2.23 0.00 3.77 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 2.11 2.22 0.00 81 L 8.23 4.47 0.00 1.30 1.38 -1.10 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 82 F 9.38 4.75 0.00 2.82 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 83 H 8.28 4.64 0.00 3.34 3.02 0.00 5.76 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 P 0.00 4.03 0.00 1.81 1.77 0.00 3.28 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.84 0.00 85 N 8.11 4.82 0.00 2.83 2.69 0.00 0.00 6.54 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 86 V 7.69 4.40 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 1.02 0.00 0.00 1.01 0.00 0.00 87 Y 8.25 4.64 0.00 3.08 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 88 P 0.00 4.37 0.00 2.12 2.19 0.00 3.89 0.00 0.00 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.17 0.00 89 S 8.08 4.21 0.00 3.98 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 G 8.54 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 91 T 7.79 4.49 4.42 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 1.24 0.00 0.00 92 V 8.29 4.47 1.95 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 0.69 0.00 0.00 0.67 0.00 0.00 93 C 8.45 4.66 0.00 3.02 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 94 L 8.40 4.58 0.00 1.62 1.42 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 95 S 8.88 4.07 0.00 4.25 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 96 I 8.05 3.74 1.92 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 1.44 0.94 1.04 0.00 0.00 97 L 8.30 4.24 0.00 1.69 1.59 0.84 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 0.00 0.00 0.00 0.00 98 E 8.21 4.36 0.00 2.05 1.87 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 2.24 2.40 0.00 99 E 8.35 4.00 0.00 1.85 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 2.39 2.43 0.00 100 D 8.00 4.93 0.00 2.84 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 0.00 101 K 8.58 4.49 0.00 1.80 1.61 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.37 1.40 7.81 102 D 8.71 4.73 0.00 2.87 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 0.00 103 W 7.90 4.48 0.00 3.54 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 0.00 104 R 6.84 4.15 0.00 1.45 1.44 0.00 3.10 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.60 0.00 105 P 0.00 3.84 0.00 1.87 2.05 0.00 3.43 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.12 0.00 106 A 7.51 4.00 1.14 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 0.00 0.00 107 I 7.08 4.21 1.29 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 1.14 0.29 1.02 0.00 0.00 108 T 9.44 4.77 4.47 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 1.30 0.00 0.00 109 I 8.67 3.74 1.78 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.75 0.56 0.00 0.00 110 K 8.28 4.15 0.00 1.99 1.89 0.00 1.70 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.50 7.81 111 Q 7.91 3.98 0.00 2.39 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.45 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 112 I 7.91 3.64 2.02 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.98 0.85 0.00 0.00 113 L 8.25 4.07 0.00 1.88 2.21 0.95 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 114 L 8.17 4.24 0.00 1.98 1.72 0.83 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 115 G 9.42 3.63 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 0.00 0.00 0.00 116 I 8.39 3.67 2.06 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.76 0.93 0.00 0.00 117 Q 8.33 4.10 0.00 2.53 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.77 0.00 0.00 0.00 0.00 0.00 2.40 2.57 0.00 118 E 8.13 3.96 0.00 2.27 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 0.00 2.46 2.32 0.00 119 L 8.26 3.86 0.00 1.69 1.74 0.92 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 120 L 7.02 2.98 0.00 0.98 0.13 0.47 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 121 N 7.46 4.91 0.00 2.63 2.86 0.00 0.00 7.07 7.53 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 0.00 122 E 7.63 4.76 0.00 1.96 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 2.25 2.25 0.00 123 P 0.00 4.44 0.00 1.59 1.63 0.00 3.66 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 2.08 2.15 0.00 124 N 8.84 4.76 0.00 2.69 2.59 0.00 0.00 6.96 8.55 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 0.00 125 I 7.24 3.55 1.89 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 1.13 0.22 -0.18 0.00 0.00 126 Q 7.99 4.15 0.00 1.99 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.45 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 127 D 7.07 4.63 0.00 2.56 2.42 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 0.00 128 P 0.00 4.47 0.00 2.03 1.82 0.00 3.35 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.63 0.00 129 A 8.32 4.36 0.54 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 0.00 130 Q 7.61 4.66 0.00 2.29 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.80 0.00 0.00 0.00 0.00 0.00 2.33 2.39 0.00 131 A 9.04 4.06 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 0.00 132 E 8.26 3.74 0.00 2.22 2.23 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 2.64 2.95 0.00 133 A 8.66 4.22 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 134 Y 7.82 4.08 0.00 2.93 3.13 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 0.00 135 T 8.18 3.64 4.47 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 1.22 0.00 0.00 136 I 7.82 3.60 2.28 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.17 1.08 0.00 0.00 137 Y 8.20 3.78 0.00 2.63 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 0.00 138 C 7.64 4.15 0.00 2.80 2.80 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 0.00 139 Q 8.11 4.07 0.00 1.94 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.52 0.00 0.00 0.00 0.00 0.00 2.37 2.39 0.00 140 N 7.98 4.76 0.00 2.76 2.58 0.00 0.00 6.94 8.51 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 0.00 141 R 8.64 3.81 0.00 1.79 1.80 0.00 2.46 0.00 0.00 2.65 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.58 0.00 142 V 7.93 3.59 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 0.96 0.00 0.00 0.91 0.00 0.00 143 E 8.05 3.87 0.00 2.12 1.95 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 2.37 2.41 0.00 144 Y 7.66 4.16 0.00 3.20 3.10 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 0.00 145 E 8.36 3.69 0.00 2.21 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.39 0.00 146 K 7.92 3.82 0.00 1.97 2.03 0.00 1.60 0.00 0.00 1.88 0.00 0.00 2.89 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.38 1.45 7.81 147 R 8.67 3.74 0.00 1.78 1.39 0.00 3.11 0.00 0.00 2.90 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.57 0.00 148 V 7.32 2.98 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 -0.19 0.00 0.00 0.08 0.00 0.00 149 R 8.17 3.91 0.00 1.71 1.95 0.00 3.31 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 1.77 0.00 150 A 7.63 3.91 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 0.00 151 Q 8.14 3.92 0.00 1.90 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.91 0.00 0.00 0.00 0.00 0.00 2.28 2.41 0.00 152 A 8.34 4.45 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 0.00 0.00 153 K 7.97 3.83 0.00 1.99 1.91 0.00 1.65 0.00 0.00 1.56 0.00 0.00 2.87 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.45 7.81 154 K 8.18 3.84 0.00 1.84 2.31 0.00 1.90 0.00 0.00 2.15 0.00 0.00 2.97 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.12 1.40 7.81 155 F 8.41 4.59 0.00 2.97 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 0.00 156 A 7.83 4.62 1.33 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 0.00 157 P 0.00 4.40 0.00 2.03 1.94 0.00 3.70 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.01 0.00 * Residues marked with a * may have inaccurate shift predictions.