NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4854 8.3049 120.3305 55.4547 33.3598 174.3787 2 M 4.5630 8.5691 123.0753 52.7903 34.9109 169.9740 3 V 4.3265 8.2940 121.8827 60.8911 34.1317 174.2504 4 W 4.6846 8.9654 135.0000 57.5662 31.1058 175.3697 5 T 4.1369 8.4331 124.0659 61.5357 66.9726 172.6594 6 P 4.4741 0.0000 0.0000 63.7115 32.2504 176.1883 7 V 4.0104 7.8535 119.2273 62.4099 32.3977 176.9720 8 N 3.9920 7.1504 123.1724 53.9162 34.6888 173.7429 9 N 4.9940 7.7864 125.1435 52.5485 40.0493 174.7593 10 K 3.9060 8.1708 115.5646 56.3658 32.8021 176.4706 11 M 4.8558 7.9891 120.9783 53.7590 35.2898 175.0083 12 F 4.9890 8.2716 116.8116 57.4661 41.2851 176.9327 13 E 3.5224 8.3670 121.8225 57.1917 27.6079 175.8000 14 T 3.8229 8.3439 123.2445 66.5039 68.7654 174.1943 15 F 4.6244 9.1000 124.8343 57.4795 36.7971 176.2688 16 S 4.5173 8.0819 114.2502 60.2154 62.9188 174.3956 17 Y 4.4210 8.2282 117.5903 58.1502 38.1968 175.2004 18 L 4.6415 7.7633 120.7960 52.1065 43.4086 174.5235 19 P 4.4052 0.0000 0.0000 62.1913 31.5435 174.5624 20 P 4.3230 0.0000 0.0000 62.8040 31.7881 176.3229 21 L 4.0325 8.3678 122.6875 54.6576 42.2247 177.9751 22 T 4.2187 8.2325 114.1889 61.2496 71.1082 175.2191 23 D 4.3654 8.5372 120.9048 57.5625 40.9019 178.7430 24 E 3.9854 8.0951 119.3675 59.2220 29.7242 178.7783 25 Q 3.9368 7.8623 117.8316 58.7882 28.7688 178.5584 26 I 3.7226 7.9487 120.6987 64.4130 37.2194 178.2684 27 A 4.0509 8.1603 121.3421 55.1613 18.1155 179.6051 28 A 3.9920 7.8681 118.9339 55.4040 18.4521 179.8730 29 Q 4.0636 8.0827 116.5971 59.0774 28.7964 179.1916 30 V 3.7488 8.1734 119.3229 66.1897 31.5836 177.6913 31 D 4.4260 8.2965 118.6279 57.6091 40.5566 178.2249 32 Y 4.0853 8.1627 119.8678 60.7162 38.9018 178.0737 33 I 3.8399 8.0270 120.7275 64.6257 37.3306 178.6120 34 V 3.5380 7.9017 118.5915 65.9574 31.1754 177.9307 35 A 3.9426 8.3711 119.5722 54.4369 18.2444 178.3173 36 N 4.1004 7.1303 112.3665 52.1692 38.7983 175.8047 37 G 3.7587 7.1967 107.8687 45.9252 0.0000 173.8906 38 W 5.0093 7.4820 118.6715 55.9087 30.9189 176.1426 39 I 4.4928 9.0730 123.3213 59.4237 37.9305 173.8928 40 P 4.9324 0.0000 0.0000 63.0316 33.0735 174.8000 41 C 5.0430 8.9369 120.7088 58.3889 35.6928 172.3240 42 L 5.3403 8.7646 123.7926 53.1839 44.4371 175.1923 43 E 5.6080 9.2276 121.2943 54.8021 33.9830 174.7083 44 F 5.5977 9.5700 116.6687 55.3157 42.1740 173.1488 45 A 4.4805 8.8431 121.8300 50.3088 21.4926 176.7411 46 T 4.5608 8.5717 110.9703 61.5319 70.9487 174.5312 47 D 4.8555 7.0248 121.1638 54.6465 41.2053 178.5817 48 H 4.2624 8.8786 127.6607 56.9993 28.5249 174.8732 49 G 2.8940 8.1871 112.6076 44.9963 0.0000 172.8324 50 F 5.0946 7.3766 116.9691 54.8354 42.7556 174.8260 51 V 4.2059 8.4215 122.8058 63.8899 32.2412 174.4283 52 Y 4.9489 8.7100 123.8357 56.5627 42.0523 173.5624 53 R 4.7014 8.7098 117.2820 55.2938 32.1916 174.5648 54 E 4.4299 9.7395 125.0206 57.8307 30.7300 176.8633 55 H 4.7133 8.2544 112.4424 56.7634 29.7318 174.1586 56 H 4.4326 7.5208 116.0543 55.5599 31.9972 172.6203 57 N 4.8947 7.8795 118.3338 52.4663 40.5310 175.0580 58 S 4.3584 7.5272 113.6293 56.6054 64.1463 171.6892 59 P 4.2808 0.0000 0.0000 64.3140 31.2388 177.2773 60 G 3.9364 8.7930 110.3640 45.6654 0.0000 172.0705 61 Y 4.3581 7.3364 120.8734 55.8109 39.9662 174.4888 62 Y 4.5492 7.1010 123.2727 56.4137 42.2602 174.4668 63 D 4.2871 8.5336 123.7141 54.3341 41.9942 177.7517 64 G 4.2959 8.6321 109.0270 45.7077 0.0000 174.9062 65 R 3.9040 7.6053 118.7839 58.8945 30.3991 176.9195 66 Y 4.4500 7.6515 114.5485 57.5002 38.5766 174.6207 67 W 5.0561 8.5954 123.2341 55.0681 32.9176 174.8812 68 T 4.1686 8.1764 117.5570 63.1874 69.0797 174.5021 69 M 4.5817 8.5226 126.3384 55.0664 33.3362 175.2379 70 W 4.8375 9.6244 135.0000 56.4908 31.3660 177.0518 71 K 3.5279 8.7071 129.1181 57.3338 30.5945 178.6652 72 L 4.8865 8.3857 123.0246 52.7952 45.4888 173.9001 73 P 4.3314 0.0000 0.0000 63.5473 32.0810 177.5289 74 M 4.2970 8.5303 123.4007 53.6984 30.4144 175.2328 75 F 4.4397 7.4527 119.0045 58.7039 39.9698 176.4829 76 G 4.0162 9.1327 113.0200 45.5716 0.0000 172.9891 77 C 4.3162 7.7817 120.4927 59.4690 31.7961 173.1473 78 R 4.4995 8.6641 124.3229 55.6971 30.8736 174.8718 79 D 4.7889 7.8092 119.2759 51.5717 41.7515 174.4009 80 P 4.3028 0.0000 0.0000 66.4863 30.8836 177.9309 81 M 4.0723 8.1052 117.6411 58.2597 31.8940 178.6468 82 Q 4.0120 8.0738 117.7168 58.9591 28.9413 179.1321 83 V 3.6236 7.7844 118.5110 66.1983 31.5524 177.7356 84 L 4.0460 8.0128 118.5760 58.0910 41.4076 179.9105 85 R 3.9896 8.3160 118.0380 59.2571 29.9664 178.9596 86 E 4.1560 8.4413 118.4838 59.2353 29.3934 179.3331 87 I 3.5617 7.8387 120.0954 64.3186 37.1941 178.5923 88 V 3.4758 7.5726 118.5813 65.8581 31.4085 177.8667 89 A 3.9617 8.0503 120.5521 55.2463 18.2729 179.2117 90 C 2.0000 7.5044 117.2624 62.1177 31.3610 175.9645 91 T 3.7355 7.5963 111.2291 64.3739 67.9270 176.3598 92 K 3.8176 7.6891 121.8480 59.2750 32.3151 178.4373 93 A 3.9562 7.6475 120.0274 53.4946 19.8573 177.6462 94 F 4.6817 7.6965 115.5134 55.1088 39.1412 173.8937 95 P 4.6141 0.0000 0.0000 63.9225 31.8356 177.6943 96 D 4.6432 7.9680 116.9679 53.9655 41.5766 175.6421 97 A 4.5624 7.4362 121.0485 50.8039 20.7295 177.0512 98 Y 4.2948 8.3348 117.6394 57.9060 39.3171 175.3562 99 V 5.2211 9.0692 123.4945 61.1865 35.3305 174.3087 100 R 5.0215 9.4618 123.3726 54.3650 33.3679 173.4965 101 L 4.9118 7.9786 123.2564 53.8062 43.9468 175.6638 102 V 4.8242 8.8500 118.2635 59.5029 36.4992 174.1747 103 A 4.8970 8.1360 121.8535 50.4379 22.8619 175.1645 104 F 5.2133 9.1799 119.7961 55.7443 42.4307 174.1629 105 D 5.3464 8.6434 122.6084 52.7947 42.1802 176.7405 106 N 4.6865 9.1382 123.2357 54.5524 38.3628 176.6398 107 Q 4.1306 8.3952 118.4855 59.2284 28.8330 177.7951 108 K 4.0486 8.2238 114.3010 56.9940 32.8815 176.8737 109 Q 3.3593 7.9801 117.5402 55.9686 27.0373 172.5874 110 V 4.4956 7.7679 117.5818 59.9275 34.9877 174.1680 111 Q 4.4322 8.7320 123.2458 56.4946 29.2625 175.5248 112 I 4.2021 7.9488 124.9903 60.9585 39.4518 174.4260 113 M 4.3962 6.7416 116.8320 55.1505 33.9714 173.7859 114 G 4.8117 8.4468 105.6064 47.1392 0.0000 172.4630 115 F 5.0617 7.1718 115.9279 55.1730 41.1261 172.9492 116 L 4.5885 8.8648 123.0798 55.6737 42.1438 176.8240 117 V 4.5429 8.8696 118.0279 61.4823 33.8318 175.6579 118 Q 4.6705 7.7984 121.0446 54.7886 32.2542 173.0302 119 R 4.6386 8.2699 121.7179 53.1733 32.6468 173.5044 120 P 4.1383 0.0000 0.0000 62.6926 32.2600 176.9141 121 K 4.0748 8.3198 122.3178 55.2359 31.4986 176.3358 *127 Q 4.0455 8.2538 122.1986 54.5570 30.2173 173.7872 128 P 4.1483 0.0000 0.0000 62.5781 31.9630 176.9935 129 A 4.0862 8.6958 124.5705 54.5027 18.2775 177.9397 130 N 4.8891 7.9626 109.9971 52.8320 39.0317 175.2197 131 K 4.3538 7.7167 117.4404 56.7364 32.1211 177.7659 132 R 3.8083 7.6059 120.2890 57.5466 30.9345 176.2181 133 S 5.2903 7.7445 112.1195 56.4598 66.2860 174.6300 134 V 4.1028 8.4165 113.6982 61.7832 32.1673 175.2445 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 1 M 8.30 4.49 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.59 0.00 2 M 8.57 4.56 0.00 2.02 2.05 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.63 0.00 3 V 8.29 4.33 2.11 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 1.02 0.00 0.00 0.97 0.00 0.00 4 W 8.97 4.68 0.00 3.48 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 T 8.43 4.14 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 0.98 0.00 0.00 6 P 0.00 4.47 0.00 2.22 2.18 0.00 3.78 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.95 0.00 7 V 7.85 4.01 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 0.76 0.00 0.00 0.90 0.00 0.00 8 N 7.15 3.99 0.00 2.75 2.80 0.00 0.00 6.67 8.00 0.00 0.00 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 N 7.79 4.99 0.00 2.67 2.64 0.00 0.00 7.31 6.68 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 10 K 8.17 3.91 0.00 1.80 1.26 0.00 0.61 0.00 0.00 1.00 0.00 0.00 2.34 0.00 0.00 2.36 0.00 0.00 0.00 0.00 1.18 1.14 7.81 11 M 7.99 4.86 0.00 2.03 1.97 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 2.58 0.00 12 F 8.27 4.99 0.00 3.15 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 13 E 8.37 3.52 0.00 2.15 1.70 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 2.26 2.17 0.00 14 T 8.34 3.82 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 0.13 0.00 0.00 15 F 9.10 4.62 0.00 3.28 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 16 S 8.08 4.52 0.00 4.17 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 0.00 17 Y 8.23 4.42 0.00 3.02 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 18 L 7.76 4.64 0.00 1.86 1.60 0.80 1.09 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 19 P 0.00 4.41 0.00 2.17 2.07 0.00 3.80 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.00 0.00 20 P 0.00 4.32 0.00 2.07 2.07 0.00 3.69 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.15 0.00 21 L 8.37 4.03 0.00 1.64 1.54 0.44 0.61 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 22 T 8.23 4.22 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 1.19 0.00 0.00 23 D 8.54 4.37 0.00 2.71 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 24 E 8.10 3.99 0.00 2.02 1.92 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 2.35 2.39 0.00 25 Q 7.86 3.94 0.00 2.29 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.58 0.00 0.00 0.00 0.00 0.00 2.25 2.32 0.00 26 I 7.95 3.72 1.94 0.00 0.00 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 1.73 0.80 1.10 0.00 0.00 27 A 8.16 4.05 1.39 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 0.00 0.00 28 A 7.87 3.99 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 Q 8.08 4.06 0.00 2.45 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.75 0.00 0.00 0.00 0.00 0.00 2.34 1.89 0.00 30 V 8.17 3.75 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 1.15 0.00 0.00 1.09 0.00 0.00 31 D 8.30 4.43 0.00 2.97 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 32 Y 8.16 4.09 0.00 3.09 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 33 I 8.03 3.84 2.20 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.43 1.09 0.00 0.00 34 V 7.90 3.54 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.96 0.00 0.00 35 A 8.37 3.94 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 36 N 7.13 4.10 0.00 1.44 1.42 0.00 0.00 7.04 8.99 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 37 G 7.20 3.76 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 0.00 0.00 0.00 38 W 7.48 5.01 0.00 3.40 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 39 I 9.07 4.49 2.10 0.00 0.00 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 1.50 0.85 0.74 0.00 0.00 40 P 0.00 4.93 0.00 2.14 2.21 0.00 3.89 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 2.10 2.01 0.00 41 C 8.94 5.04 0.00 3.10 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 42 L 8.76 5.34 0.00 1.89 1.64 1.00 0.82 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 43 E 9.23 5.61 0.00 2.08 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.33 0.00 44 F 9.57 5.60 0.00 3.02 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 45 A 8.84 4.48 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 T 8.57 4.56 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 1.27 0.00 0.00 47 D 7.02 4.86 0.00 2.57 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 0.00 0.00 0.00 0.00 48 H 8.88 4.26 0.00 3.08 3.20 0.00 5.88 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 G 8.19 2.89 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 50 F 7.38 5.09 0.00 3.13 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 V 8.42 4.21 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 0.67 0.00 0.00 0.80 0.00 0.00 52 Y 8.71 4.95 0.00 3.08 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 R 8.71 4.70 0.00 1.73 2.05 0.00 3.23 0.00 0.00 3.15 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.72 0.00 54 E 9.74 4.43 0.00 2.18 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 2.02 2.27 0.00 55 H 8.25 4.71 0.00 3.27 3.36 0.00 5.99 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 H 7.52 4.43 0.00 2.31 1.64 0.00 5.67 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 N 7.88 4.89 0.00 2.55 2.67 0.00 0.00 6.98 7.57 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 58 S 7.53 4.36 0.00 3.99 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 P 0.00 4.28 0.00 2.05 2.04 0.00 3.72 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 60 G 8.79 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 61 Y 7.34 4.36 0.00 2.96 2.89 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 62 Y 7.10 4.55 0.00 2.72 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 D 8.53 4.29 0.00 1.58 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 0.00 0.00 0.00 64 G 8.63 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 0.00 0.00 0.00 0.00 65 R 7.61 3.90 0.00 1.42 1.64 0.00 3.01 0.00 0.00 3.13 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.48 0.00 66 Y 7.65 4.45 0.00 3.04 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 67 W 8.60 5.06 0.00 3.11 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 68 T 8.18 4.17 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 0.96 0.00 0.00 69 M 8.52 4.58 0.00 2.09 2.04 0.00 0.00 0.00 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.79 0.00 70 W 9.62 4.84 0.00 3.67 3.34 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 71 K 8.71 3.53 0.00 1.63 0.74 0.00 1.65 0.00 0.00 1.50 0.00 0.00 2.73 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.80 0.21 7.81 72 L 8.39 4.89 0.00 1.59 1.56 1.01 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 73 P 0.00 4.33 0.00 0.63 1.77 0.00 3.68 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.16 0.00 74 M 8.53 4.30 0.00 2.06 2.01 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 2.74 2.53 0.00 75 F 7.45 4.44 0.00 3.12 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 76 G 9.13 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 0.00 0.00 0.00 77 C 7.78 4.32 0.00 2.99 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 R 8.66 4.50 0.00 1.81 1.87 0.00 3.23 0.00 0.00 3.16 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.59 0.00 79 D 7.81 4.79 0.00 2.66 2.57 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 80 P 0.00 4.30 0.00 2.33 2.35 0.00 3.78 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.10 0.00 81 M 8.11 4.07 0.00 2.09 2.33 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.75 0.00 82 Q 8.07 4.01 0.00 2.26 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.80 0.00 0.00 0.00 0.00 0.00 2.42 2.41 0.00 83 V 7.78 3.62 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 1.12 0.00 0.00 1.02 0.00 0.00 84 L 8.01 4.05 0.00 1.91 1.74 0.95 0.77 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 85 R 8.32 3.99 0.00 2.12 2.02 0.00 3.15 0.00 0.00 3.19 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.82 0.00 86 E 8.44 4.16 0.00 2.25 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 0.00 2.59 2.66 0.00 87 I 7.84 3.56 2.03 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 1.37 0.71 0.87 0.00 0.00 88 V 7.57 3.48 2.20 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 0.98 0.00 0.00 0.96 0.00 0.00 89 A 8.05 3.96 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 C 7.50 2.00 0.00 1.23 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 0.00 0.00 0.00 91 T 7.60 3.74 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 1.15 0.00 0.00 92 K 7.69 3.82 0.00 1.85 1.94 0.00 1.76 0.00 0.00 1.67 0.00 0.00 3.01 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.37 1.38 7.81 93 A 7.65 3.96 1.10 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 0.00 0.00 94 F 7.70 4.68 0.00 2.78 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 95 P 0.00 4.61 0.00 2.11 2.09 0.00 3.23 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 1.92 1.86 0.00 96 D 7.97 4.64 0.00 2.64 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 97 A 7.44 4.56 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 98 Y 8.33 4.29 0.00 2.16 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 99 V 9.07 5.22 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 0.94 0.00 0.00 0.88 0.00 0.00 100 R 9.46 5.02 0.00 1.89 2.02 0.00 2.34 0.00 0.00 2.25 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.39 0.00 101 L 7.98 4.91 0.00 1.54 0.78 0.94 0.95 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 0.00 102 V 8.85 4.82 1.60 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 0.47 0.00 0.00 0.63 0.00 0.00 103 A 8.14 4.90 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 0.00 104 F 9.18 5.21 0.00 2.98 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 0.00 105 D 8.64 5.35 0.00 2.36 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 0.00 106 N 9.14 4.69 0.00 2.94 3.06 0.00 0.00 6.32 7.39 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 0.00 107 Q 8.40 4.13 0.00 2.29 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 7.00 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 108 K 8.22 4.05 0.00 1.75 1.86 0.00 1.94 0.00 0.00 1.81 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.45 7.81 109 Q 7.98 3.36 0.00 2.10 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.71 0.00 0.00 0.00 0.00 0.00 2.24 2.30 0.00 110 V 7.77 4.50 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 0.53 0.00 0.00 0.91 0.00 0.00 111 Q 8.73 4.43 0.00 2.17 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.85 0.00 0.00 0.00 0.00 0.00 2.17 1.88 0.00 112 I 7.95 4.20 1.25 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.37 -0.64 0.00 0.00 113 M 6.74 4.40 0.00 2.11 2.23 0.00 0.00 0.00 0.00 0.00 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.62 0.00 114 G 8.45 4.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 F 7.17 5.06 0.00 3.25 3.23 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 0.00 116 L 8.86 4.59 0.00 1.77 1.71 1.09 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 117 V 8.87 4.54 2.11 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 0.72 0.00 0.00 0.94 0.00 0.00 118 Q 7.80 4.67 0.00 2.04 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.76 0.00 0.00 0.00 0.00 0.00 2.37 2.26 0.00 119 R 8.27 4.64 0.00 1.53 1.64 0.00 3.15 0.00 0.00 3.32 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.50 0.00 120 P 0.00 4.14 0.00 1.70 1.88 0.00 2.58 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.56 0.00 121 K 8.32 4.07 0.00 1.69 1.75 0.00 1.74 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.33 1.39 7.81 *127 Q 8.25 4.05 0.00 1.92 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.80 0.00 0.00 0.00 0.00 0.00 2.44 2.15 0.00 128 P 0.00 4.15 0.00 2.13 2.00 0.00 3.59 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 2.10 2.11 0.00 129 A 8.70 4.09 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 0.00 130 N 7.96 4.89 0.00 2.80 2.91 0.00 0.00 6.05 7.13 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 0.00 131 K 7.72 4.35 0.00 1.73 1.78 0.00 1.65 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.40 1.36 7.81 132 R 7.61 3.81 0.00 1.25 0.66 0.00 2.89 0.00 0.00 3.06 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.56 0.00 133 S 7.74 5.29 0.00 3.89 3.96 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 0.00 0.00 0.00 134 V 8.42 4.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.92 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.