NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.1684 8.0093 120.7898 60.3985 39.5039 174.6327 2 Q 4.7450 8.0145 115.2536 53.4183 31.7943 172.6678 3 K 4.7042 9.1377 121.2182 55.0552 35.3978 176.1573 4 T 5.1722 8.6728 119.0698 59.1657 68.5096 172.4865 5 P 4.8033 0.0000 0.0000 63.1923 32.3967 175.4598 6 Q 4.7001 8.9466 121.6186 54.6647 30.8675 174.7087 7 I 5.1715 8.2993 122.8590 59.7367 41.0036 174.8724 8 Q 4.7666 9.0406 123.3381 54.2902 33.2359 174.0611 9 V 5.0883 8.4091 122.9229 61.4575 34.1001 173.9427 10 Y 5.2224 8.1234 123.6398 56.5741 41.4663 173.5091 11 S 4.7533 8.9852 115.4620 57.3711 64.7927 174.3415 12 R 4.0553 8.8468 121.9662 59.3919 30.0998 176.3324 13 H 5.0026 8.1339 113.5470 52.7513 31.3011 172.5369 14 P 4.4172 0.0000 0.0000 62.4055 31.5471 174.9928 15 P 4.5775 0.0000 0.0000 62.6512 32.5514 175.9244 16 E 4.4273 8.4700 121.0296 55.0986 31.2531 174.0432 17 N 4.7125 8.7951 124.3366 55.3154 38.9925 175.4833 18 G 3.9643 9.3715 111.8110 44.9378 0.0000 173.2132 19 K 4.3509 7.5123 120.8251 53.8328 33.1915 174.4560 20 P 4.3431 0.0000 0.0000 63.4552 32.2299 175.0417 21 N 4.9663 8.6198 118.3017 53.0647 42.6406 172.4922 22 I 5.1003 8.4527 117.3441 59.5758 41.6427 174.2163 23 L 4.2876 8.3517 127.9074 53.1522 44.0937 174.5948 24 N 5.0888 8.5867 124.0628 51.6122 41.0513 173.1681 25 C 4.8831 9.5514 124.5225 55.1824 40.6038 172.1673 26 Y 5.1234 9.3475 130.1283 56.3351 39.8526 174.1173 27 V 4.8590 8.6828 128.3247 61.5278 33.6070 174.7958 28 T 4.9666 8.6371 117.5242 59.9379 72.9215 173.6606 29 Q 3.9429 8.9981 115.9775 56.4266 26.1660 173.4580 30 F 5.3518 7.0487 111.6604 55.8272 41.5797 173.6417 31 H 5.0958 8.7400 115.5314 54.8714 33.1038 171.7649 32 P 4.5929 0.0000 0.0000 61.4370 32.7988 175.1743 33 P 4.0477 0.0000 0.0000 64.3394 31.4611 176.1380 34 H 4.3056 7.3832 121.0262 56.1433 30.1511 173.8538 35 I 4.5236 7.5715 125.1375 59.8626 41.3736 173.1819 36 E 4.6131 8.8545 125.8643 54.5747 32.3602 174.9235 37 I 4.8340 8.3851 125.2335 59.5050 39.7401 175.0753 38 Q 4.7602 9.0250 125.6197 54.2501 32.5667 174.3343 39 M 5.1202 8.4959 120.8497 53.5400 35.4223 174.5936 40 L 5.2578 9.3546 123.2352 52.7696 45.4960 175.1623 41 K 4.5794 8.9241 124.3422 55.2918 34.5198 176.1129 42 N 4.1558 9.5546 126.4557 54.2866 36.7314 174.6202 43 G 4.1032 8.4252 106.9110 45.1015 0.0000 173.9422 44 K 4.3404 8.0417 120.8148 54.3950 33.3297 175.7006 45 K 4.2731 8.4677 126.3078 56.6087 32.5587 176.2803 46 I 4.0765 8.7364 128.5668 60.2478 37.7285 174.3940 47 P 4.3410 0.0000 0.0000 65.0707 31.4882 176.8147 48 K 4.3378 7.7183 121.0752 53.7033 31.3139 173.0954 49 V 4.3223 7.6630 121.3548 60.5852 33.6429 174.4146 50 E 4.4342 8.8096 127.4929 55.7996 31.3762 175.2126 51 M 5.0542 8.3106 122.1223 53.5512 34.7369 175.0134 52 S 4.4864 8.9224 121.5257 58.3240 64.1743 173.7904 53 D 4.5607 8.4903 120.0538 53.4840 41.4988 175.9892 54 M 3.9821 8.6038 121.3587 56.8267 32.5153 175.5763 55 S 4.9511 8.5280 119.8841 56.5808 67.6548 172.9987 56 F 5.3259 8.1240 115.4941 55.2480 40.7822 174.9507 57 S 4.5916 9.7200 118.7138 57.3332 63.8166 175.3019 58 K 3.8515 8.3016 119.7294 58.5677 32.3698 177.1696 59 D 4.4238 7.7955 118.4486 52.9388 39.5876 177.2555 60 W 3.8913 8.0444 120.1192 56.8827 28.1478 174.6637 61 S 4.4296 8.6290 113.6904 57.5221 63.9898 173.0142 62 F 5.0644 8.1869 120.3500 56.4036 41.2491 174.5757 63 Y 5.4499 8.3305 118.4235 56.0130 41.9557 173.9044 64 I 4.9452 9.3116 120.3344 59.9642 42.5409 173.5725 65 L 5.4177 9.2527 127.5097 53.3572 44.6057 174.7511 66 A 5.3707 9.1116 128.5026 50.4891 21.8037 174.6820 67 H 5.6512 8.8197 115.9695 54.3765 32.6550 172.1861 68 T 4.8151 7.9425 112.2821 60.4702 71.0056 172.5152 69 E 4.7068 8.7162 126.1861 56.7125 30.2825 176.1804 70 F 4.8065 8.9219 116.7117 56.2548 41.7726 173.3828 71 T 4.3583 8.1564 117.3541 60.7896 70.1280 172.2112 72 P 4.6591 0.0000 0.0000 62.8696 32.7516 175.5771 73 T 4.9932 8.5134 110.5509 59.5459 71.9870 174.2820 74 E 4.2572 8.8215 118.3218 58.6255 29.9087 177.6288 75 T 4.4484 7.2857 114.8388 63.7465 70.6270 174.2125 76 D 4.7102 8.0608 122.0461 53.6552 41.7074 175.7679 77 T 4.6291 8.6709 114.8669 61.0677 70.8525 173.4211 78 Y 5.3901 8.9456 121.2474 56.7105 41.6015 174.2616 79 A 5.0272 8.7404 122.2230 51.2447 23.7762 174.2351 80 C 5.2114 9.0238 119.0395 54.7201 47.5194 172.6600 81 R 5.0073 9.1386 126.9572 54.6829 32.1557 174.2267 82 V 4.7057 9.0095 127.2656 61.0232 34.2357 174.2122 83 K 4.9096 8.9497 128.4472 54.9187 35.0009 174.1599 84 H 4.9425 8.5604 124.7774 55.0761 32.7001 173.8933 85 D 4.3431 8.6955 124.7204 57.5547 41.0124 178.0832 86 S 4.3912 8.2480 111.7680 59.7155 63.2395 173.2552 87 M 4.9483 8.0894 121.3348 53.2959 34.7960 175.2961 88 A 4.1361 8.9543 126.8479 54.3926 18.8636 177.1497 89 E 4.8130 7.6571 112.4212 53.5346 32.8616 173.9779 90 P 4.5645 0.0000 0.0000 62.6414 32.4544 175.5911 91 K 4.5223 8.7336 124.4579 55.2224 34.1565 174.9676 92 T 5.0519 8.4302 123.7514 61.7656 70.7505 174.2194 93 V 4.4332 8.3259 124.5534 60.1700 34.7127 174.3103 94 Y 4.8924 8.6300 121.2884 56.5808 39.6644 174.9629 95 W 4.5697 9.5461 133.7835 57.3569 31.6148 174.9775 96 D 4.4288 8.6091 127.6212 52.1336 41.5950 177.0889 97 R 3.7477 7.4826 123.4787 58.5470 29.6426 176.9612 98 D 4.4401 8.2872 119.6328 55.8260 41.1857 176.9374 *99 M 4.3065 7.7429 123.3740 54.7240 32.0771 180.1944 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 I 8.01 4.17 1.88 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.33 0.94 0.00 0.00 2 Q 8.01 4.75 0.00 2.29 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.50 6.57 0.00 0.00 0.00 0.00 0.00 2.25 2.51 0.00 3 K 9.14 4.70 0.00 1.91 1.89 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.83 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.42 7.81 4 T 8.67 5.17 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 1.25 0.00 0.00 5 P 0.00 4.80 0.00 2.03 1.88 0.00 3.80 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.79 0.00 6 Q 8.95 4.70 0.00 2.01 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.79 0.00 0.00 0.00 0.00 0.00 2.34 2.49 0.00 7 I 8.30 5.17 1.90 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.60 0.94 0.00 0.00 8 Q 9.04 4.77 0.00 2.34 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.75 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 9 V 8.41 5.09 2.30 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 0.92 0.00 0.00 1.03 0.00 0.00 10 Y 8.12 5.22 0.00 3.20 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 11 S 8.99 4.75 0.00 4.08 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 12 R 8.85 4.06 0.00 1.71 1.82 0.00 3.07 0.00 0.00 3.12 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.48 0.00 13 H 8.13 5.00 0.00 3.22 3.21 0.00 5.72 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 P 0.00 4.42 0.00 2.09 2.06 0.00 3.75 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 2.08 2.14 0.00 15 P 0.00 4.58 0.00 2.53 2.55 0.00 3.90 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.26 0.00 16 E 8.47 4.43 0.00 1.99 1.81 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 2.29 2.35 0.00 17 N 8.80 4.71 0.00 2.78 2.80 0.00 0.00 7.33 7.65 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 18 G 9.37 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 0.00 0.00 0.00 19 K 7.51 4.35 0.00 1.71 1.85 0.00 1.80 0.00 0.00 1.81 0.00 0.00 2.77 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.35 7.81 20 P 0.00 4.34 0.00 2.03 1.93 0.00 3.69 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 1.99 2.04 0.00 21 N 8.62 4.97 0.00 2.53 2.45 0.00 0.00 7.01 8.60 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 22 I 8.45 5.10 1.83 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 1.25 0.72 0.86 0.00 0.00 23 L 8.35 4.29 0.00 0.27 0.58 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.59 5.09 0.00 1.44 2.06 0.00 0.00 6.01 7.72 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 25 C 9.55 4.88 0.00 2.82 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 26 Y 9.35 5.12 0.00 3.32 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.68 4.86 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 0.81 0.00 0.00 0.90 0.00 0.00 28 T 8.64 4.97 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 0.41 0.00 0.00 29 Q 9.00 3.94 0.00 2.24 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.85 0.00 0.00 0.00 0.00 0.00 2.27 2.37 0.00 30 F 7.05 5.35 0.00 2.92 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 31 H 8.74 5.10 0.00 3.43 3.26 0.00 5.77 0.00 0.00 0.00 0.00 6.67 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 4.59 0.00 2.09 2.12 0.00 3.80 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.96 0.00 33 P 0.00 4.05 0.00 1.57 0.49 0.00 3.56 0.00 0.00 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.99 0.00 34 H 7.38 4.31 0.00 3.27 3.21 0.00 5.77 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 35 I 7.57 4.52 1.54 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.70 0.72 0.00 0.00 36 E 8.85 4.61 0.00 1.85 1.74 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 2.15 2.13 0.00 37 I 8.39 4.83 1.81 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.47 0.86 0.00 0.00 38 Q 9.02 4.76 0.00 2.04 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.76 0.00 0.00 0.00 0.00 0.00 2.23 2.26 0.00 39 M 8.50 5.12 0.00 1.86 1.88 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.46 0.00 40 L 9.35 5.26 0.00 1.53 1.53 0.89 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.92 4.58 0.00 1.97 1.68 0.00 2.06 0.00 0.00 1.74 0.00 0.00 2.86 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.21 0.89 7.81 42 N 9.55 4.16 0.00 2.77 2.81 0.00 0.00 7.25 8.09 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 43 G 8.43 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 0.00 0.00 0.00 44 K 8.04 4.34 0.00 1.78 1.81 0.00 1.65 0.00 0.00 1.58 0.00 0.00 2.90 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.40 1.37 7.81 45 K 8.47 4.27 0.00 1.75 1.71 0.00 1.93 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.42 1.46 7.81 46 I 8.74 4.08 1.95 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.82 0.92 0.00 0.00 47 P 0.00 4.34 0.00 2.17 2.18 0.00 3.74 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 48 K 7.72 4.34 0.00 1.68 1.73 0.00 1.62 0.00 0.00 1.62 0.00 0.00 2.99 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.30 1.42 7.81 49 V 7.66 4.32 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 0.83 0.00 0.00 0.92 0.00 0.00 50 E 8.81 4.43 0.00 1.58 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 0.00 2.16 2.23 0.00 51 M 8.31 5.05 0.00 1.94 1.89 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 2.48 2.56 0.00 52 S 8.92 4.49 0.00 3.97 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 53 D 8.49 4.56 0.00 2.70 2.64 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 0.00 0.00 0.00 0.00 54 M 8.60 3.98 0.00 2.04 2.03 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.74 0.00 55 S 8.53 4.95 0.00 2.92 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 56 F 8.12 5.33 0.00 2.38 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 S 9.72 4.59 0.00 4.03 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 58 K 8.30 3.85 0.00 1.63 1.77 0.00 1.47 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.29 1.29 7.81 59 D 7.80 4.42 0.00 2.77 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 60 W 8.04 3.89 0.00 3.36 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 S 8.63 4.43 0.00 3.92 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 62 F 8.19 5.06 0.00 2.05 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 63 Y 8.33 5.45 0.00 3.00 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 64 I 9.31 4.95 2.05 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.11 0.99 0.00 0.00 65 L 9.25 5.42 0.00 2.05 1.66 1.02 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 66 A 9.11 5.37 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 67 H 8.82 5.65 0.00 3.16 3.36 0.00 5.53 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 68 T 7.94 4.82 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 1.01 0.00 0.00 69 E 8.72 4.71 0.00 1.91 1.89 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 2.33 2.31 0.00 70 F 8.92 4.81 0.00 2.72 2.64 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 0.00 0.00 0.00 0.00 71 T 8.16 4.36 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 1.14 0.00 0.00 72 P 0.00 4.66 0.00 2.30 2.00 0.00 3.29 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 2.08 1.65 0.00 73 T 8.51 4.99 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 1.33 0.00 0.00 74 E 8.82 4.26 0.00 2.12 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 0.00 2.30 2.29 0.00 75 T 7.29 4.45 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 1.22 0.00 0.00 76 D 8.06 4.71 0.00 2.77 2.32 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 77 T 8.67 4.63 4.38 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 1.20 0.00 0.00 78 Y 8.95 5.39 0.00 3.07 2.81 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 79 A 8.74 5.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 C 9.02 5.21 0.00 2.93 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 81 R 9.14 5.01 0.00 1.77 1.70 0.00 3.08 0.00 0.00 3.06 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.47 0.00 82 V 9.01 4.71 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 0.71 0.00 0.00 0.84 0.00 0.00 83 K 8.95 4.91 0.00 1.73 1.54 0.00 1.70 0.00 0.00 1.55 0.00 0.00 2.77 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.28 1.31 7.81 84 H 8.56 4.94 0.00 3.06 3.00 0.00 5.74 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 D 8.70 4.34 0.00 2.59 2.81 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 86 S 8.25 4.39 0.00 4.08 4.26 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 87 M 8.09 4.95 0.00 2.13 2.09 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.46 0.00 88 A 8.95 4.14 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 89 E 7.66 4.81 0.00 1.92 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 2.19 2.23 0.00 90 P 0.00 4.56 0.00 1.91 2.01 0.00 3.64 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 91 K 8.73 4.52 0.00 1.82 1.62 0.00 1.61 0.00 0.00 1.65 0.00 0.00 2.81 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.33 1.38 7.81 92 T 8.43 5.05 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 0.56 0.00 0.00 93 V 8.33 4.43 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 0.75 0.00 0.00 1.00 0.00 0.00 94 Y 8.63 4.89 0.00 2.99 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 95 W 9.55 4.57 0.00 3.26 3.49 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 0.00 0.00 0.00 0.00 96 D 8.61 4.43 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 97 R 7.48 3.75 0.00 1.89 0.95 0.00 3.02 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.51 0.00 98 D 8.29 4.44 0.00 2.75 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 *99 M 7.74 4.31 0.00 1.84 1.89 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.55 0.00 * Residues marked with a * may have inaccurate shift predictions.