NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 G 3.9035 8.3544 109.7385 44.6776 0.0000 175.7403 -2 S 4.0103 8.7709 119.5219 57.5528 62.5634 171.3603 -1 H 4.3481 9.2541 126.2454 55.6791 31.3071 174.4133 -2 M 4.0203 8.7409 123.4219 54.6528 31.6634 173.0603 -1 G 3.5781 9.1641 116.8454 45.7791 0.0000 175.2133 3 I 4.1524 7.9275 119.9182 60.4083 38.0504 176.3919 4 Q 4.4626 8.1634 125.1718 53.5347 28.8693 174.8093 5 E 4.1255 8.3472 120.6868 56.0105 30.5607 177.1863 6 T 4.3391 8.2201 116.9668 62.0605 69.7003 174.4048 7 D 4.6747 8.4951 127.0350 52.5194 42.0642 174.9801 8 P 4.5943 0.0000 0.0000 65.0913 31.5388 178.0638 9 L 4.0182 7.8917 119.7456 57.6746 41.6783 179.2641 10 T 3.8917 7.7934 109.6799 64.6121 68.5971 176.3950 11 Q 4.0967 7.9413 120.1710 58.2934 28.5157 177.5188 12 L 4.1417 7.4058 119.1827 54.2576 43.2449 176.4823 13 S 3.5877 7.4662 114.0293 59.4006 60.6297 172.4278 14 L 3.9927 7.3557 118.6197 53.5017 42.7129 176.2602 15 P 4.4247 0.0000 0.0000 61.5719 32.0470 174.1656 16 P 4.4442 0.0000 0.0000 64.4809 31.7360 176.1597 17 G 4.0481 8.9949 109.7404 45.6000 0.0000 174.0615 18 F 4.1355 7.7819 118.1282 57.1790 39.4692 175.0643 19 R 4.5773 8.2389 122.8347 54.2091 33.9051 175.0056 20 F 4.5931 8.4497 122.4400 57.7725 39.0550 175.4171 21 Y 4.6224 7.6515 126.9591 55.4960 38.2289 173.6898 22 P 4.3704 0.0000 0.0000 62.1829 32.9197 178.0204 23 T 4.2165 8.6024 111.7401 61.3829 70.9637 175.6056 24 D 4.4431 8.5799 121.1403 57.4567 40.7773 178.6487 25 E 3.9818 8.1926 119.3843 59.3542 29.6982 178.5433 26 E 4.0172 8.2057 118.6097 59.4865 29.4494 179.3649 27 L 4.0886 8.0127 118.9646 57.9567 41.5040 179.6108 28 M 4.1315 8.1186 118.6207 58.2907 31.7498 178.8119 29 V 3.7469 7.9965 118.0639 65.8009 31.8603 177.9422 30 Q 4.1531 8.2010 115.7752 57.7917 28.9587 176.2364 31 Y 4.4323 7.8318 115.1950 59.5037 39.6126 177.5973 32 L 4.3243 8.4410 120.7428 58.6659 42.3347 178.7023 33 C 4.3663 8.5088 117.0545 63.0280 28.1480 176.3750 34 R 4.0780 7.7066 117.8726 58.4196 29.5678 178.9386 35 K 3.7420 8.1170 119.9012 59.4357 31.9093 178.6421 36 A 4.0463 7.5723 119.0374 54.7325 18.3764 178.6815 37 A 4.3027 7.9121 116.7580 52.2997 19.0945 177.7540 38 G 3.6722 7.7257 105.1226 46.0416 0.0000 173.4987 39 Y 3.7465 7.9435 117.9972 57.1799 38.3567 175.9271 40 D 4.2989 8.8350 124.6845 58.0427 41.2040 178.8123 41 F 4.3047 8.1517 114.0640 60.0968 37.8438 177.3130 42 S 4.1072 6.4904 114.9643 61.4957 62.4372 176.6360 43 L 3.9154 7.6739 120.0484 57.1787 41.3954 178.6964 44 Q 4.4108 7.8728 116.0265 56.6173 29.4740 177.0558 45 L 4.5589 7.9063 118.6100 54.3763 42.4398 176.4530 46 I 4.4297 6.7809 116.3965 58.9773 39.9627 175.5389 47 A 4.3145 8.3594 128.6539 51.7527 19.8368 176.0869 48 E 4.8248 8.7244 121.2958 56.1682 30.6873 176.1206 49 I 4.6660 9.0215 116.3149 59.9356 42.0061 173.8797 50 D 4.8257 8.8880 123.1357 52.8446 40.0682 176.8257 51 L 3.9203 8.5754 128.3126 57.7904 42.0914 178.8396 52 Y 4.4399 8.3108 114.1077 58.4119 37.8110 176.6568 53 K 4.1420 7.7635 119.0181 56.6357 32.5357 176.6564 54 F 4.7518 7.1999 115.8016 55.1226 42.9619 174.4660 55 D 3.6199 7.9129 123.1237 52.8681 41.3174 175.9910 56 P 3.6490 0.0000 0.0000 65.2705 30.7374 178.4623 57 W 3.4944 6.0008 114.0878 57.9818 28.4283 177.7178 58 V 3.5860 6.6744 118.9499 65.0592 30.8267 177.7252 59 L 3.5488 7.0917 119.1109 57.1148 41.4166 177.2991 60 P 2.9700 0.0000 0.0000 65.2475 30.7927 177.9864 61 N 4.4235 7.4464 113.8599 55.0588 38.6252 176.7148 62 K 4.1346 7.8014 118.4538 56.2632 32.8554 176.9225 63 A 4.1088 6.8326 121.6622 51.3885 19.1086 177.8320 64 L 4.1526 8.0705 120.7454 57.2880 42.0402 176.6630 65 F 4.7545 6.7635 111.1600 55.9873 40.1640 171.2988 66 G 3.6659 8.5586 105.5221 44.0803 0.0000 173.0849 67 E 4.3873 8.3486 124.7119 57.9627 30.2680 177.4527 68 K 4.2885 7.3788 112.6081 55.2981 34.1434 175.5749 69 E 4.3390 6.5201 115.4888 54.3446 32.7867 174.5709 70 W 4.9009 9.1649 120.3731 55.1679 33.5793 173.7733 71 Y 5.0597 8.0487 119.9460 56.3994 40.4636 175.0125 72 F 4.9932 8.8880 119.7425 56.1934 44.3720 173.2136 73 F 5.4761 9.0867 120.4468 56.4350 40.7406 175.0621 74 S 5.9386 9.5251 117.3583 54.5938 66.2055 171.2982 75 P 4.2761 0.0000 0.0000 62.8876 31.5667 176.1697 76 R 4.1292 8.6980 125.4487 56.9105 30.9633 173.9910 77 D 4.4385 8.8291 122.6067 53.6290 41.2033 176.8304 *86 P 4.0857 0.0000 0.0000 63.9579 33.0516 176.6373 87 N 4.6805 8.7767 116.1935 53.3265 35.8695 173.8241 88 R 4.1375 7.6387 119.0035 55.4858 31.4813 175.6591 89 V 4.3143 8.4041 125.2348 62.9812 32.4655 175.0674 90 A 5.3149 8.6454 128.7014 51.5590 23.1083 176.1390 91 G 3.7008 8.3895 112.9132 47.1441 0.0000 173.8753 92 S 4.7424 9.6082 120.4141 57.9225 63.8003 173.0876 93 G 4.0121 8.2683 109.9731 45.9678 0.0000 171.8940 94 Y 5.5484 7.6887 119.9837 55.7534 42.0701 174.2456 95 W 5.4437 9.6590 121.7795 55.4576 31.3047 175.0372 96 K 5.0338 9.4183 126.3934 54.2555 34.1810 175.1563 97 A 4.8701 8.8928 129.5842 52.5127 19.0285 176.4492 98 T 4.5634 8.5163 110.8785 61.2217 72.3710 175.9339 99 G 3.8557 8.6743 110.3400 45.4198 0.0000 172.0491 100 T 4.5546 8.2043 115.9526 61.4594 70.3132 174.0924 101 D 4.7061 8.6745 126.3304 54.4798 41.9250 175.5477 102 K 4.6141 8.8174 123.0074 54.6581 34.9472 174.9931 103 I 4.5949 8.4202 127.9460 60.9434 38.3679 175.0255 104 I 4.5829 9.0503 127.6420 59.7881 39.2906 175.0041 105 S 5.2927 8.7094 121.5971 57.0770 66.9030 173.5905 106 T 4.4110 8.8843 116.0974 61.7788 70.3049 173.8909 107 E 3.9637 9.9332 129.5209 57.6280 26.8791 175.5807 108 G 3.9698 8.1970 102.7678 45.7892 0.0000 172.8459 109 Q 4.6923 7.9834 119.0119 53.6798 31.6195 174.6062 110 R 4.9522 8.4519 118.0525 55.0645 31.2365 176.3119 111 V 4.3964 8.7846 114.0077 62.0305 35.2205 175.3667 112 G 4.6706 7.8413 105.3903 45.3204 0.0000 171.7442 113 I 5.1779 8.9553 120.1660 59.1819 41.0754 174.7255 114 K 4.6448 9.0940 128.2411 54.3931 34.3493 174.5952 115 K 4.9553 8.8170 128.3122 54.5438 35.3666 174.3730 116 A 5.2183 8.5128 127.9813 50.7686 21.3180 175.7759 117 L 5.6264 9.4301 120.4127 53.0527 46.8042 175.8769 118 V 5.2005 9.1989 120.2431 60.0790 34.9460 174.2112 119 F 4.4033 8.8385 126.1800 57.5051 40.5989 173.6828 120 Y 4.5239 7.7579 123.9714 56.0266 40.4645 174.7459 121 I 4.0428 8.0369 124.6564 60.9564 38.8960 174.0615 122 G 4.1427 8.2096 111.8706 44.0324 0.0000 171.7464 123 K 4.5150 8.7394 120.5128 54.0386 34.3182 176.5994 124 A 4.0664 7.9386 129.1985 51.6637 18.7687 174.8668 125 P 4.6882 0.0000 0.0000 63.3523 32.0759 176.4543 126 K 4.5226 8.1434 116.0316 57.2055 32.7039 176.8688 127 G 4.1685 8.3041 107.3665 46.3962 0.0000 173.3614 128 T 4.8619 8.5244 110.6067 59.2448 71.2712 174.0363 129 K 3.1493 8.5112 126.3095 56.5197 32.9299 175.9248 130 T 4.5642 7.9011 117.1820 60.0510 71.6619 173.7045 131 N 4.6306 8.5237 116.1507 53.4150 39.9197 175.0962 132 W 4.7907 8.2169 121.3094 56.4197 30.4998 175.4460 133 I 5.3302 9.1636 125.6215 59.6768 40.5879 174.1754 134 M 5.2370 9.3508 125.0813 54.0477 35.6055 173.7382 135 H 5.4043 9.3200 122.8686 54.1900 31.5975 172.5997 136 E 5.0150 9.2839 125.9457 54.8755 31.5187 173.9565 137 Y 5.2852 9.5843 125.6298 56.2921 40.5168 175.0844 138 R 5.1871 9.0038 119.8873 54.2025 33.2548 174.7122 139 L 4.6377 8.6700 120.9858 54.9037 42.7869 177.3202 140 I 4.2738 8.6084 124.6767 61.0456 36.6471 175.1305 141 E 4.6917 8.3612 123.3261 53.9727 32.1991 173.2847 142 P 4.3505 0.0000 0.0000 62.2622 31.9302 176.6265 143 S 3.9866 8.2797 115.2385 59.0551 61.8027 173.6267 *152 D 4.2104 8.1702 124.1109 53.9271 42.0191 174.3030 153 D 4.8161 7.7927 121.5247 52.3994 42.6196 174.5195 154 W 5.4991 8.7263 124.6516 54.9623 32.9689 175.3724 155 V 4.8348 9.1749 115.3918 59.8270 34.7370 174.3653 156 L 5.1605 8.8690 124.8740 53.7382 44.3043 174.8319 157 C 5.5592 9.5542 123.9674 58.0435 31.6227 172.7589 158 R 4.6605 9.2282 124.3699 54.8931 31.7609 174.7919 159 I 5.3277 9.0111 127.2959 59.8735 40.3622 174.2382 160 Y 5.4471 9.0453 123.4334 55.9626 42.1586 173.3577 161 K 4.2858 8.4407 121.2313 53.9503 33.3135 175.6230 162 K 3.9734 8.3494 129.9132 58.1651 32.9935 176.6680 163 Q 4.1353 8.7086 123.0868 56.2331 28.0650 173.3978 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 G 8.35 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 -2 S 8.77 4.01 0.00 3.93 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 -1 H 9.25 4.35 0.00 3.14 3.20 0.00 5.81 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -2 M 8.74 4.02 0.00 2.15 1.94 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.50 0.00 -1 G 9.16 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 3 I 7.93 4.15 1.88 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 1.30 0.88 0.92 0.00 0.00 4 Q 8.16 4.46 0.00 1.96 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.03 0.00 0.00 0.00 0.00 0.00 2.22 2.30 0.00 5 E 8.35 4.13 0.00 2.13 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 2.29 2.35 0.00 6 T 8.22 4.34 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 1.22 0.00 0.00 7 D 8.50 4.67 0.00 2.79 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 8 P 0.00 4.59 0.00 2.28 2.28 0.00 3.47 0.00 0.00 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.00 0.00 9 L 7.89 4.02 0.00 1.55 1.59 0.53 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 10 T 7.79 3.89 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 11 Q 7.94 4.10 0.00 2.24 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.86 0.00 0.00 0.00 0.00 0.00 2.48 2.39 0.00 12 L 7.41 4.14 0.00 1.69 1.66 0.81 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 13 S 7.47 3.59 0.00 3.93 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 14 L 7.36 3.99 0.00 1.55 1.57 0.78 0.98 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 15 P 0.00 4.42 0.00 2.40 2.02 0.00 2.99 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 1.71 1.95 0.00 16 P 0.00 4.44 0.00 2.07 2.02 0.00 3.69 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 2.05 2.12 0.00 17 G 8.99 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 18 F 7.78 4.14 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 19 R 8.24 4.58 0.00 1.87 1.58 0.00 3.30 0.00 0.00 3.32 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.76 0.00 20 F 8.45 4.59 0.00 2.74 3.05 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 21 Y 7.65 4.62 0.00 2.89 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 22 P 0.00 4.37 0.00 1.77 1.14 0.00 3.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.44 0.00 23 T 8.60 4.22 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 1.20 0.00 0.00 24 D 8.58 4.44 0.00 2.83 3.01 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 0.00 0.00 0.00 25 E 8.19 3.98 0.00 2.07 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 2.41 2.44 0.00 26 E 8.21 4.02 0.00 2.23 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 0.00 2.36 2.37 0.00 27 L 8.01 4.09 0.00 1.47 1.30 0.34 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 28 M 8.12 4.13 0.00 2.15 2.31 0.00 0.00 0.00 0.00 0.00 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 3.03 0.00 29 V 8.00 3.75 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 1.04 0.00 0.00 0.97 0.00 0.00 30 Q 8.20 4.15 0.00 2.27 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.52 0.00 0.00 0.00 0.00 0.00 2.40 2.53 0.00 31 Y 7.83 4.43 0.00 3.29 3.17 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 32 L 8.44 4.32 0.00 1.96 2.07 1.37 1.65 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 33 C 8.51 4.37 0.00 3.31 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 R 7.71 4.08 0.00 1.76 1.71 0.00 3.10 0.00 0.00 2.25 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 1.63 0.00 35 K 8.12 3.74 0.00 1.54 1.76 0.00 0.61 0.00 0.00 0.61 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.06 1.01 7.81 36 A 7.57 4.05 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 37 A 7.91 4.30 1.48 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 38 G 7.73 3.67 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 0.00 0.00 0.00 39 Y 7.94 3.75 0.00 2.67 2.44 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.84 4.30 0.00 2.70 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 41 F 8.15 4.30 0.00 3.34 3.32 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 42 S 6.49 4.11 0.00 3.71 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 43 L 7.67 3.92 0.00 1.72 1.68 0.81 0.73 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 44 Q 7.87 4.41 0.00 2.21 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.87 0.00 0.00 0.00 0.00 0.00 2.34 2.44 0.00 45 L 7.91 4.56 0.00 1.91 1.71 1.05 0.70 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 46 I 6.78 4.43 1.74 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.33 0.34 0.00 0.00 47 A 8.36 4.31 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 48 E 8.72 4.82 0.00 1.85 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.90 0.00 49 I 9.02 4.67 1.88 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 1.19 0.49 0.95 0.00 0.00 50 D 8.89 4.83 0.00 2.81 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 51 L 8.58 3.92 0.00 1.57 1.17 0.82 0.06 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 52 Y 8.31 4.44 0.00 3.22 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 53 K 7.76 4.14 0.00 0.79 1.00 0.00 1.46 0.00 0.00 1.58 0.00 0.00 3.06 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.36 7.81 54 F 7.20 4.75 0.00 2.75 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 55 D 7.91 3.62 0.00 1.58 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 56 P 0.00 3.65 0.00 0.83 1.98 0.00 2.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.44 0.00 57 W 6.00 3.49 0.00 3.36 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 58 V 6.67 3.59 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 0.79 0.00 0.00 0.64 0.00 0.00 59 L 7.09 3.55 0.00 1.53 1.47 0.60 -0.01 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 60 P 0.00 2.97 0.00 1.64 0.73 0.00 3.21 0.00 0.00 3.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.44 0.00 61 N 7.45 4.42 0.00 2.63 2.79 0.00 0.00 7.02 7.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 K 7.80 4.13 0.00 1.68 1.71 0.00 1.23 0.00 0.00 1.47 0.00 0.00 2.47 0.00 0.00 2.58 0.00 0.00 0.00 0.00 1.16 0.75 7.81 63 A 6.83 4.11 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 L 8.07 4.15 0.00 1.63 1.83 0.96 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 65 F 6.76 4.75 0.00 3.06 2.98 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 66 G 8.56 3.67 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 0.00 0.00 0.00 67 E 8.35 4.39 0.00 1.90 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.35 0.00 68 K 7.38 4.29 0.00 1.53 1.63 0.00 1.69 0.00 0.00 1.76 0.00 0.00 3.09 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.34 1.36 7.81 69 E 6.52 4.34 0.00 1.48 1.52 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 1.88 2.05 0.00 70 W 9.16 4.90 0.00 3.36 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 71 Y 8.05 5.06 0.00 2.41 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 72 F 8.89 4.99 0.00 2.92 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 73 F 9.09 5.48 0.00 2.66 2.58 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 74 S 9.53 5.94 0.00 4.03 3.88 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 75 P 0.00 4.28 0.00 1.90 1.68 0.00 3.91 0.00 0.00 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.94 0.00 76 R 8.70 4.13 0.00 1.83 1.97 0.00 3.28 0.00 0.00 3.34 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.61 0.00 77 D 8.83 4.44 0.00 2.54 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 0.00 0.00 0.00 *86 P 0.00 4.09 0.00 2.23 2.09 0.00 3.94 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 1.87 1.99 0.00 87 N 8.78 4.68 0.00 2.70 2.59 0.00 0.00 7.24 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 88 R 7.64 4.14 0.00 1.85 1.93 0.00 2.78 0.00 0.00 2.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.50 0.00 89 V 8.40 4.31 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 0.91 0.00 0.00 0.96 0.00 0.00 90 A 8.65 5.31 1.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.39 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 92 S 9.61 4.74 0.00 4.15 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 G 8.27 4.01 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 0.00 0.00 0.00 0.00 0.00 0.00 94 Y 7.69 5.55 0.00 3.07 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 95 W 9.66 5.44 0.00 3.61 3.32 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 96 K 9.42 5.03 0.00 1.92 1.89 0.00 1.24 0.00 0.00 1.62 0.00 0.00 2.90 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.44 1.54 7.81 97 A 8.89 4.87 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 98 T 8.52 4.56 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 1.44 0.00 0.00 99 G 8.67 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 0.00 100 T 8.20 4.55 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 1.22 0.00 0.00 101 D 8.67 4.71 0.00 2.55 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 0.00 102 K 8.82 4.61 0.00 1.77 1.58 0.00 1.63 0.00 0.00 1.66 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.33 1.38 7.81 103 I 8.42 4.59 1.89 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 1.36 0.96 0.94 0.00 0.00 104 I 9.05 4.58 1.98 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.19 1.06 0.00 0.00 105 S 8.71 5.29 0.00 3.73 3.75 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 0.00 106 T 8.88 4.41 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 1.24 0.00 0.00 107 E 9.93 3.96 0.00 2.12 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 2.23 2.29 0.00 108 G 8.20 3.97 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 0.00 109 Q 7.98 4.69 0.00 2.20 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.07 6.78 0.00 0.00 0.00 0.00 0.00 2.39 2.41 0.00 110 R 8.45 4.95 0.00 1.94 1.95 0.00 3.15 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.60 0.00 111 V 8.78 4.40 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 0.76 0.00 0.00 1.07 0.00 0.00 112 G 7.84 4.67 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 0.00 0.00 0.00 113 I 8.96 5.18 1.91 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.76 0.92 0.00 0.00 114 K 9.09 4.64 0.00 1.42 1.46 0.00 1.34 0.00 0.00 1.42 0.00 0.00 2.52 0.00 0.00 2.65 0.00 0.00 0.00 0.00 0.95 0.21 7.81 115 K 8.82 4.96 0.00 1.82 1.59 0.00 1.72 0.00 0.00 1.68 0.00 0.00 3.05 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.35 1.50 7.81 116 A 8.51 5.22 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 0.00 117 L 9.43 5.63 0.00 1.70 1.98 0.94 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 118 V 9.20 5.20 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 1.20 0.00 0.00 0.86 0.00 0.00 119 F 8.84 4.40 0.00 1.51 2.53 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 0.00 120 Y 7.76 4.52 0.00 1.43 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 0.00 0.00 0.00 121 I 8.04 4.04 1.88 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.83 1.06 0.00 0.00 122 G 8.21 4.14 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 0.00 123 K 8.74 4.51 0.00 1.78 1.66 0.00 1.71 0.00 0.00 1.81 0.00 0.00 3.01 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.33 1.33 7.81 124 A 7.94 4.07 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 P 0.00 4.69 0.00 2.12 2.04 0.00 3.65 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.91 0.00 126 K 8.14 4.52 0.00 1.87 1.85 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.36 1.33 7.81 127 G 8.30 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 0.00 128 T 8.52 4.86 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 129 K 8.51 3.15 0.00 1.36 1.50 0.00 1.67 0.00 0.00 1.66 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.13 0.76 7.81 130 T 7.90 4.56 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 1.40 0.00 0.00 131 N 8.52 4.63 0.00 2.42 2.78 0.00 0.00 6.85 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 0.00 132 W 8.22 4.79 0.00 3.39 3.25 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 0.00 133 I 9.16 5.33 0.64 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 0.94 0.82 0.89 0.00 0.00 134 M 9.35 5.24 0.00 1.46 0.67 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.32 0.00 135 H 9.32 5.40 0.00 3.27 3.12 0.00 5.66 0.00 0.00 0.00 0.00 6.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 E 9.28 5.01 0.00 2.02 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 137 Y 9.58 5.29 0.00 3.12 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 0.00 138 R 9.00 5.19 0.00 1.93 2.08 0.00 2.82 0.00 0.00 3.22 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.65 0.00 139 L 8.67 4.64 0.00 1.64 1.71 1.10 1.02 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 0.00 140 I 8.61 4.27 1.91 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.52 0.94 0.00 0.00 141 E 8.36 4.69 0.00 2.05 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 2.23 2.37 0.00 142 P 0.00 4.35 0.00 2.07 2.05 0.00 3.70 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 2.04 2.12 0.00 143 S 8.28 3.99 0.00 3.85 3.85 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 0.00 0.00 0.00 *152 D 8.17 4.21 0.00 2.78 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 0.00 153 D 7.79 4.82 0.00 2.69 2.31 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 0.00 154 W 8.73 5.50 0.00 3.23 3.30 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 0.00 155 V 9.17 4.83 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 0.83 0.00 0.00 1.20 0.00 0.00 156 L 8.87 5.16 0.00 1.98 1.68 0.39 0.81 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 0.00 157 C 9.55 5.56 0.00 2.95 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 0.00 158 R 9.23 4.66 0.00 1.74 1.93 0.00 3.03 0.00 0.00 3.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.03 0.00 159 I 9.01 5.33 2.33 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.01 1.36 0.00 0.00 160 Y 9.05 5.45 0.00 3.08 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 0.00 161 K 8.44 4.29 0.00 0.79 1.31 0.00 1.05 0.00 0.00 1.31 0.00 0.00 2.45 0.00 0.00 2.67 0.00 0.00 0.00 0.00 0.83 0.21 7.81 162 K 8.35 3.97 0.00 1.79 1.64 0.00 1.87 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.49 1.54 7.81 163 Q 8.71 4.14 0.00 2.14 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.89 6.42 0.00 0.00 0.00 0.00 0.00 2.20 2.28 0.00 * Residues marked with a * may have inaccurate shift predictions.