NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 22 V 3.8341 8.0549 120.3828 62.8627 32.2892 174.3014 *24 H 4.4465 8.4871 114.6367 55.9431 29.6788 172.2558 25 Y 4.4965 8.5790 119.2915 56.8885 39.1184 175.4554 26 T 4.4208 8.5876 118.7673 61.9651 69.3402 173.5425 27 D 4.8524 7.8646 120.8494 53.2327 43.0269 174.1744 28 K 5.1222 8.3197 118.4908 54.8421 34.2234 176.3286 29 A 4.3288 8.8222 127.6139 51.1002 18.6945 177.2253 30 A 4.1616 8.6193 124.6489 51.9826 19.2521 177.3437 31 L 3.9152 8.5106 120.5821 54.1768 42.5417 175.8358 32 P 4.2291 0.0000 0.0000 62.6233 30.2452 176.9592 33 A 4.0457 8.4591 127.4714 54.5315 18.5250 176.8133 34 D 4.5978 7.8587 113.2537 53.6121 44.6414 175.4955 35 G 3.8153 8.9019 112.6886 45.5677 0.0000 173.8748 36 E 4.2325 8.5208 115.3400 59.6743 29.8765 174.0051 37 A 4.1700 7.9349 118.9349 55.4757 18.3387 179.5679 38 R 3.7442 7.6175 117.7011 59.3963 29.9597 177.9886 39 E 3.8218 8.1193 117.4663 59.4587 29.9467 178.6446 40 V 2.9019 7.2669 117.4113 65.7744 31.4025 177.7457 41 A 4.1073 8.1377 120.5861 55.2042 18.2114 179.3757 42 A 3.9930 8.3674 119.1709 54.6508 18.3792 179.6544 43 L 3.7579 7.4602 117.7426 57.8157 41.5054 179.2800 44 F 3.8713 7.8075 120.5332 61.2587 39.2371 176.8863 45 D 4.3065 8.0316 118.5131 57.6807 40.6120 178.9535 46 T 3.8686 7.6093 115.7923 66.0196 68.5185 176.6458 47 W 3.9433 7.9316 130.4112 60.3596 30.6517 177.3733 48 N 3.9448 8.3830 117.1278 56.7555 38.0469 176.4957 49 A 3.8857 7.7590 120.4146 55.0845 18.8434 179.0451 50 A 3.9501 7.8259 119.1874 55.2053 18.3806 179.7486 51 L 3.6518 7.4086 117.1747 57.8909 41.4778 179.6201 52 A 4.0375 7.3287 119.2939 54.5762 18.3448 179.3105 53 T 3.9626 7.5088 107.3539 62.5555 68.8975 175.7047 54 G 3.6958 7.6953 108.5631 46.0919 0.0000 173.3421 55 N 4.7234 7.7005 118.7004 51.2845 39.7886 173.4354 56 P 4.3185 0.0000 0.0000 65.8388 31.4873 178.4021 57 H 4.2078 8.2990 114.8563 58.6999 28.4499 177.7636 58 K 4.0278 7.9277 119.2010 59.2766 32.1439 179.3295 59 V 3.5363 7.5997 117.8771 65.9054 31.5240 177.7580 60 A 4.1979 8.3039 120.7981 55.3597 17.9729 179.1157 61 D 4.4975 8.1262 116.5282 57.1618 41.1921 177.7606 62 L 4.4103 8.2922 117.8400 55.4649 42.3170 175.7694 63 Y 4.9752 7.9795 116.7749 55.9308 39.6020 175.5712 64 A 4.2999 8.8153 127.0566 51.5575 19.1631 176.9659 65 P 4.3995 0.0000 0.0000 65.3534 31.5071 177.0901 66 D 4.8460 8.0533 115.2922 53.0004 39.5584 176.4902 67 G 4.0752 8.3591 108.1843 46.8498 0.0000 173.2704 68 V 4.7956 8.7323 119.5928 60.8396 34.9417 173.7486 69 L 5.0189 9.1116 130.3133 53.3863 44.6458 174.9690 70 L 4.6236 9.0654 127.3165 52.3072 42.7043 174.5816 71 P 4.5239 0.0000 0.0000 61.0428 33.1057 177.0304 72 T 4.2275 8.2450 114.3662 65.9499 68.2399 176.0220 73 V 4.4211 7.6377 110.3154 60.7945 32.4926 175.3389 74 S 4.7839 7.7469 114.1479 56.2879 64.8314 173.8016 75 N 4.3884 8.7544 124.0936 55.4431 38.6932 174.8945 76 E 4.0322 7.7240 119.4956 55.3489 29.6938 176.4515 77 V 3.7237 8.2156 126.7144 62.6873 32.4845 175.1439 78 R 4.6484 8.9278 125.8791 54.7275 31.3195 176.1709 79 A 5.0765 9.6152 126.4706 49.7674 20.0335 175.8597 80 S 4.7245 7.7492 112.4999 57.0669 67.4550 174.0049 81 R 3.9141 8.6880 122.9584 60.1442 29.7877 178.6877 82 E 4.1364 8.1930 117.4652 59.4392 29.5805 179.2905 83 Q 4.0263 8.1890 118.2776 58.8731 28.8406 178.7708 84 I 3.6697 7.8988 120.8333 64.3915 37.1153 178.1753 85 E 4.0625 8.6438 119.8492 59.6044 29.0985 178.8545 86 N 4.4350 8.0055 115.6413 56.9738 39.0107 175.8881 87 Y 4.0642 7.6583 119.3088 60.8345 39.1319 177.8184 88 F 4.3656 8.1808 118.4205 60.1226 38.7638 177.3632 89 E 3.9911 8.1870 114.7805 57.9682 29.4499 177.3361 *91 F 4.5535 7.9189 123.0197 58.1309 41.2010 176.8032 92 L 4.0409 8.1973 120.1966 56.9223 41.1010 179.1771 93 T 3.9438 7.6487 108.8510 63.9813 69.0373 175.5229 94 K 4.5183 7.5928 121.5644 54.5693 32.5361 176.6662 95 K 3.7709 7.7160 118.2679 56.6689 30.1454 173.6488 96 P 4.6102 0.0000 0.0000 62.8339 32.7668 177.0267 97 K 4.6647 9.0299 120.9380 54.7982 35.7147 175.4940 98 G 4.7349 9.8376 113.0746 44.5874 0.0000 173.2021 99 V 4.8169 8.5882 121.2271 59.6707 35.2634 174.5047 100 I 4.0895 8.3829 125.0757 61.5208 37.4725 176.1856 101 N 5.2965 9.1496 125.0763 54.5403 40.0151 175.4222 102 Y 4.8031 7.6692 119.1755 56.1964 42.3818 173.7159 103 R 4.9103 7.9131 126.1119 54.5225 33.6785 174.0124 104 T 4.5003 8.6733 115.6162 59.7094 71.7593 172.7150 105 V 4.9008 8.3407 124.3410 61.1002 34.2444 174.6416 106 R 4.6072 9.1022 126.3607 54.3833 33.3618 174.3223 107 L 4.6094 8.5825 124.5057 54.1709 42.2891 176.6104 108 L 4.2762 9.1916 125.7805 56.5770 42.0350 176.4126 109 D 4.8993 7.6477 118.5667 52.2941 42.2952 175.7208 110 D 4.5199 8.9468 116.4511 56.5582 39.7638 172.6919 111 D 4.9000 8.7646 115.8660 53.8086 42.8253 175.8413 112 S 5.6856 8.3729 112.2586 57.5039 66.9480 172.7645 113 A 5.0687 9.0420 121.4852 51.1629 23.3010 175.2383 114 V 4.7690 9.0043 119.6463 61.0770 34.8047 173.7824 115 D 5.4948 9.1897 127.8178 52.5763 43.2831 174.6095 116 A 4.2942 9.0068 127.0374 48.6370 22.9552 176.1170 117 G 4.3465 6.1664 109.2512 46.1448 0.0000 173.5095 118 V 4.8875 8.4851 124.4875 61.0845 34.8960 173.5591 119 Y 5.4860 9.5351 124.6422 55.8889 42.3253 173.7292 120 T 5.0587 8.8866 116.2025 61.8626 72.0419 173.1786 121 F 5.3445 9.1050 125.5268 56.5774 41.4482 174.9678 122 T 5.1361 9.1110 120.8520 61.7637 69.8874 173.8283 123 L 5.0961 9.2343 126.8400 53.1292 45.3919 175.5575 124 T 5.0128 8.6678 119.2514 61.8225 71.3095 174.5169 125 D 4.9920 8.7758 126.8088 51.7347 40.9933 177.2467 126 K 3.9562 8.4412 117.5409 59.1997 32.4637 177.2325 127 N 4.5914 8.4439 116.1339 52.8966 38.6156 175.9415 128 G 3.8865 8.3158 107.0571 45.0206 0.0000 173.6107 129 K 4.2195 7.9431 122.0104 55.9639 33.3526 175.7543 130 K 5.1553 8.6275 126.9167 55.5710 33.7517 175.9320 131 S 4.8111 9.0496 117.3096 56.9821 66.8784 172.1200 132 D 5.5345 8.6688 119.7592 52.6129 43.7084 175.4355 133 V 4.6380 9.0230 123.0997 61.2027 34.0283 174.2157 134 Q 4.9993 8.9303 129.1751 55.7415 30.3373 174.4398 135 A 5.0252 9.2903 125.6553 50.8521 23.4007 175.7714 136 R 4.7067 9.2864 119.4529 55.7793 32.0767 175.3776 137 Y 5.0825 8.2030 118.7555 55.5353 41.9168 174.1077 138 T 4.6969 8.6894 117.6705 61.8211 72.1002 172.7128 139 F 4.9456 9.4756 125.7462 55.5564 41.6094 174.6886 140 V 4.5535 8.6866 124.3257 61.3050 33.6545 173.9454 141 Y 5.4982 9.1115 125.5881 56.3234 41.3492 174.3171 142 E 5.4140 9.5472 122.8434 54.4393 33.3148 174.2568 143 K 4.3843 8.7091 129.1272 55.4689 32.9436 176.1047 144 R 4.4288 8.9237 126.8800 55.5388 32.9764 175.3511 145 D 4.3195 9.7754 122.8157 55.2926 39.5729 174.4101 146 G 3.8567 8.1649 104.2233 45.2133 0.0000 173.4740 147 K 4.6028 7.8698 120.1429 54.1353 34.9888 175.4235 148 W 4.9975 8.7993 124.8142 56.4406 29.8001 175.6910 149 L 5.1803 9.3685 124.7004 52.8154 45.4746 175.7771 150 I 4.3408 8.9041 123.6059 61.4447 37.7193 176.5171 151 I 4.1615 9.1274 128.1244 62.3999 39.8579 174.9705 152 N 5.5795 7.9057 119.5062 52.1209 42.8448 172.7568 153 H 5.1872 9.5276 125.2037 54.8217 33.2548 171.1409 154 H 5.2384 9.0946 126.3999 54.3510 32.2740 172.4106 155 S 5.2802 9.2699 120.4634 56.6433 65.9410 172.6865 156 S 4.8271 9.2268 120.6249 56.5808 66.6482 173.3037 157 A 4.5332 9.0849 124.5728 52.5569 17.3081 178.0317 *159 P 4.3342 0.0000 0.0000 63.2117 33.2287 176.2638 160 E 4.5348 8.0951 118.1547 54.8607 30.0162 176.1580 161 V 4.0880 8.0949 116.5596 61.6880 32.7568 175.0976 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 22 V 8.05 3.83 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 0.81 0.00 0.00 0.95 0.00 0.00 *24 H 8.49 4.45 0.00 3.17 3.24 0.00 5.70 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 25 Y 8.58 4.50 0.00 2.95 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 26 T 8.59 4.42 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 27 D 7.86 4.85 0.00 2.82 2.65 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 28 K 8.32 5.12 0.00 1.64 1.75 0.00 1.79 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.45 7.81 29 A 8.82 4.33 1.21 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 0.00 0.00 0.00 30 A 8.62 4.16 1.24 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 0.00 0.00 31 L 8.51 3.92 0.00 1.62 1.62 0.94 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.23 0.00 2.15 2.00 0.00 3.60 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 2.12 2.04 0.00 33 A 8.46 4.05 1.29 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 0.00 0.00 34 D 7.86 4.60 0.00 2.60 2.48 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 35 G 8.90 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 0.00 0.00 0.00 36 E 8.52 4.23 0.00 1.98 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 2.27 1.93 0.00 37 A 7.93 4.17 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 38 R 7.62 3.74 0.00 2.12 2.20 0.00 3.33 0.00 0.00 3.08 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 39 E 8.12 3.82 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.44 0.00 40 V 7.27 2.90 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 0.72 0.00 0.00 0.37 0.00 0.00 41 A 8.14 4.11 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 42 A 8.37 3.99 1.32 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 0.00 0.00 0.00 43 L 7.46 3.76 0.00 1.20 1.24 -0.70 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 44 F 7.81 3.87 0.00 2.92 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 D 8.03 4.31 0.00 2.92 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 46 T 7.61 3.87 4.35 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 1.19 0.00 0.00 47 W 7.93 3.94 0.00 3.19 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 48 N 8.38 3.94 0.00 2.22 2.70 0.00 0.00 7.16 7.55 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 49 A 7.76 3.89 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 50 A 7.83 3.95 1.18 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 0.00 0.00 51 L 7.41 3.65 0.00 1.63 1.54 0.82 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 0.00 0.00 0.00 0.00 52 A 7.33 4.04 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 53 T 7.51 3.96 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 1.24 0.00 0.00 54 G 7.70 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 55 N 7.70 4.72 0.00 2.78 2.69 0.00 0.00 7.20 7.50 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 56 P 0.00 4.32 0.00 2.12 2.29 0.00 3.67 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.21 0.00 57 H 8.30 4.21 0.00 3.35 3.37 0.00 5.62 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 K 7.93 4.03 0.00 1.84 1.83 0.00 1.68 0.00 0.00 1.61 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.45 7.81 59 V 7.60 3.54 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 -0.14 0.00 0.00 0.50 0.00 0.00 60 A 8.30 4.20 1.46 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 0.00 0.00 61 D 8.13 4.50 0.00 2.97 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 62 L 8.29 4.41 0.00 1.98 1.76 1.02 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 63 Y 7.98 4.98 0.00 3.17 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 64 A 8.82 4.30 1.46 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 0.00 0.00 65 P 0.00 4.40 0.00 2.10 2.20 0.00 3.74 0.00 0.00 3.79 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 66 D 8.05 4.85 0.00 2.81 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 67 G 8.36 4.08 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 0.00 68 V 8.73 4.80 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 1.00 0.00 0.00 69 L 9.11 5.02 0.00 1.70 1.32 0.85 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 70 L 9.07 4.62 0.00 1.22 1.28 0.88 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 71 P 0.00 4.52 0.00 0.89 0.77 0.00 3.52 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.11 0.00 72 T 8.24 4.23 4.31 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 1.43 0.00 0.00 73 V 7.64 4.42 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 0.82 0.00 0.00 1.09 0.00 0.00 74 S 7.75 4.78 0.00 3.97 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 75 N 8.75 4.39 0.00 2.73 2.85 0.00 0.00 6.98 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 76 E 7.72 4.03 0.00 1.91 1.86 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 2.28 2.22 0.00 77 V 8.22 3.72 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 0.85 0.00 0.00 0.85 0.00 0.00 78 R 8.93 4.65 0.00 1.68 1.72 0.00 3.36 0.00 0.00 3.10 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.50 0.00 79 A 9.62 5.08 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 80 S 7.75 4.72 0.00 4.01 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 81 R 8.69 3.91 0.00 1.95 2.03 0.00 3.25 0.00 0.00 3.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.81 0.00 82 E 8.19 4.14 0.00 2.16 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 2.40 1.97 0.00 83 Q 8.19 4.03 0.00 2.26 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.81 0.00 0.00 0.00 0.00 0.00 2.37 2.40 0.00 84 I 7.90 3.67 1.97 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.09 0.73 0.00 0.00 85 E 8.64 4.06 0.00 2.13 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 0.00 2.30 2.50 0.00 86 N 8.01 4.44 0.00 2.81 3.07 0.00 0.00 7.23 6.99 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 87 Y 7.66 4.06 0.00 2.83 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 88 F 8.18 4.37 0.00 3.25 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 E 8.19 3.99 0.00 2.12 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 2.35 2.51 0.00 *91 F 7.92 4.55 0.00 2.13 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 92 L 8.20 4.04 0.00 1.77 1.64 0.90 0.74 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 93 T 7.65 3.94 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 1.20 0.00 0.00 94 K 7.59 4.52 0.00 1.48 1.61 0.00 1.41 0.00 0.00 1.57 0.00 0.00 2.84 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.30 1.12 7.81 95 K 7.72 3.77 0.00 1.79 1.77 0.00 1.65 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.32 1.27 7.81 96 P 0.00 4.61 0.00 1.86 1.27 0.00 3.49 0.00 0.00 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.29 0.00 97 K 9.03 4.66 0.00 1.76 1.76 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.53 7.81 98 G 9.84 4.73 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 0.00 0.00 0.00 99 V 8.59 4.82 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 1.00 0.00 0.00 1.00 0.00 0.00 100 I 8.38 4.09 1.79 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.44 0.92 0.00 0.00 101 N 9.15 5.30 0.00 2.77 3.08 0.00 0.00 6.66 8.22 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 0.00 102 Y 7.67 4.80 0.00 2.96 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 0.00 103 R 7.91 4.91 0.00 1.71 1.56 0.00 3.16 0.00 0.00 3.24 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.77 0.00 104 T 8.67 4.50 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 105 V 8.34 4.90 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.88 0.00 0.00 106 R 9.10 4.61 0.00 1.66 1.77 0.00 3.31 0.00 0.00 3.14 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.68 0.00 107 L 8.58 4.61 0.00 1.55 1.66 0.94 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 108 L 9.19 4.28 0.00 1.76 1.75 0.97 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 109 D 7.65 4.90 0.00 2.72 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 D 8.95 4.52 0.00 2.72 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 0.00 111 D 8.76 4.90 0.00 2.67 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 0.00 112 S 8.37 5.69 0.00 4.08 4.03 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 0.00 113 A 9.04 5.07 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 V 9.00 4.77 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 0.92 0.00 0.00 115 D 9.19 5.49 0.00 2.90 2.77 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 0.00 0.00 0.00 0.00 116 A 9.01 4.29 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 G 6.17 4.35 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 0.00 0.00 0.00 118 V 8.49 4.89 1.69 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 1.12 0.00 0.00 0.14 0.00 0.00 119 Y 9.54 5.49 0.00 2.80 2.62 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 0.00 120 T 8.89 5.06 4.29 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 1.28 0.00 0.00 121 F 9.11 5.34 0.00 3.08 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 0.00 122 T 9.11 5.14 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 1.27 0.00 0.00 123 L 9.23 5.10 0.00 1.50 1.43 0.95 0.22 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 0.00 124 T 8.67 5.01 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 1.15 0.00 0.00 125 D 8.78 4.99 0.00 2.88 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 0.00 126 K 8.44 3.96 0.00 1.86 1.96 0.00 1.54 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.38 1.45 7.81 127 N 8.44 4.59 0.00 2.85 2.87 0.00 0.00 7.06 7.18 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 0.00 128 G 8.32 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 0.00 129 K 7.94 4.22 0.00 1.85 2.03 0.00 1.71 0.00 0.00 1.82 0.00 0.00 2.86 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.50 1.47 7.81 130 K 8.63 5.16 0.00 1.68 1.72 0.00 1.75 0.00 0.00 1.76 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.39 1.42 7.81 131 S 9.05 4.81 0.00 3.86 3.91 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 0.00 0.00 0.00 132 D 8.67 5.53 0.00 2.73 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 0.00 133 V 9.02 4.64 2.33 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 1.23 0.00 0.00 1.04 0.00 0.00 134 Q 8.93 5.00 0.00 2.21 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.52 0.00 0.00 0.00 0.00 0.00 2.43 2.66 0.00 135 A 9.29 5.03 1.58 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 0.00 136 R 9.29 4.71 0.00 1.66 1.64 0.00 3.10 0.00 0.00 3.22 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.48 0.00 137 Y 8.20 5.08 0.00 2.17 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 138 T 8.69 4.70 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 1.09 0.00 0.00 139 F 9.48 4.95 0.00 2.48 1.75 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 0.00 140 V 8.69 4.55 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 1.01 0.00 0.00 0.87 0.00 0.00 141 Y 9.11 5.50 0.00 2.79 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 0.00 142 E 9.55 5.41 0.00 2.11 1.86 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 2.22 2.44 0.00 143 K 8.71 4.38 0.00 0.79 0.97 0.00 1.40 0.00 0.00 0.61 0.00 0.00 2.13 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.94 0.88 7.81 144 R 8.92 4.43 0.00 1.81 1.76 0.00 3.36 0.00 0.00 3.11 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.53 0.00 145 D 9.78 4.32 0.00 2.69 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 0.00 146 G 8.16 3.86 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 0.00 0.00 0.00 147 K 7.87 4.60 0.00 1.75 1.72 0.00 1.78 0.00 0.00 1.65 0.00 0.00 2.80 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.35 1.25 7.81 148 W 8.80 5.00 0.00 3.03 2.91 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 0.00 0.00 0.00 149 L 9.37 5.18 0.00 1.65 1.73 0.99 0.64 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 0.00 150 I 8.90 4.34 1.45 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.80 1.00 0.00 0.00 151 I 9.13 4.16 1.96 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 1.17 1.34 0.99 0.00 0.00 152 N 7.91 5.58 0.00 2.83 2.54 0.00 0.00 6.60 7.89 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 0.00 153 H 9.53 5.19 0.00 3.27 3.31 0.00 5.59 0.00 0.00 0.00 0.00 6.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 H 9.09 5.24 0.00 3.13 2.94 0.00 5.60 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 0.00 155 S 9.27 5.28 0.00 3.92 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 0.00 156 S 9.23 4.83 0.00 3.92 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 0.00 157 A 9.08 4.53 1.13 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 *159 P 0.00 4.33 0.00 2.22 2.25 0.00 3.77 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.99 0.00 160 E 8.10 4.53 0.00 1.96 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 2.23 2.30 0.00 161 V 8.09 4.09 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 0.72 0.00 0.00 0.96 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.