NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 12 V 4.0166 8.0544 120.3932 62.3218 33.0343 174.8096 13 R 3.8902 8.0219 118.7811 55.5922 30.6142 174.5527 14 I 4.0453 9.0164 125.9946 61.9697 39.9153 174.8974 15 F 4.9758 7.8535 118.8521 55.1829 41.1148 175.5092 16 A 4.7677 8.1714 123.0683 51.2108 19.7290 176.0678 17 G 3.9092 7.7966 104.7555 46.9022 0.0000 174.0624 18 N 4.5223 8.6241 116.4743 52.4880 38.1629 175.3496 19 D 4.3619 7.7214 119.4733 52.5464 40.0710 174.2535 20 P 4.0180 0.0000 0.0000 63.3512 31.9929 176.2771 21 A 4.7344 8.0619 125.9625 50.1231 18.8339 175.9648 22 H 4.8074 9.4747 118.9854 56.2708 30.4659 174.7215 23 T 5.0405 8.4330 110.4092 60.2383 71.6997 172.7438 24 A 4.6376 8.5333 123.1685 50.7191 23.0537 175.1011 25 T 5.0165 8.1537 108.6980 60.4083 71.8513 173.3049 26 G 4.3591 8.6249 108.2575 45.3020 0.0000 172.0832 27 S 4.8636 8.6398 115.4856 57.9779 63.6517 172.4925 28 S 4.9449 9.0480 122.8510 56.7675 63.4458 173.7431 29 G 4.1248 8.8947 113.3688 46.0354 0.0000 173.2384 30 I 4.1691 7.7241 122.4506 60.8110 37.5733 176.0222 31 S 5.0174 8.9254 117.9782 56.7749 63.3920 173.4361 32 S 4.6847 7.6637 113.4179 56.0361 65.8313 171.6235 33 P 4.6321 0.0000 0.0000 63.8381 31.8189 176.1407 34 T 4.7584 8.9231 119.9589 61.3605 72.7627 172.0342 35 P 4.8959 0.0000 0.0000 61.7833 33.3258 175.4389 36 A 4.2195 8.4709 122.1472 52.8074 19.3582 177.1001 37 L 3.5461 8.9985 117.2717 55.9506 39.8039 174.2782 38 T 4.5143 7.2475 116.0091 62.2194 69.6613 172.9067 39 P 4.8850 0.0000 0.0000 62.6676 32.8112 175.3101 40 L 5.4628 8.9715 123.1277 53.2419 45.2633 175.2465 41 M 5.3992 9.0236 118.1879 52.3284 35.3592 174.0625 42 L 4.7481 8.4385 118.9051 54.2043 43.3554 176.2317 43 D 4.6169 9.0876 123.5868 53.1655 41.5068 177.1166 44 E 4.0799 9.0002 126.6010 59.2058 29.9118 178.4279 45 A 4.1675 8.2922 121.1132 54.4151 18.5702 177.9572 46 T 4.3700 7.8960 103.2614 60.7029 70.7555 175.3678 47 G 3.9136 8.6760 109.6364 45.1083 0.0000 173.3943 48 K 4.4456 7.7273 119.4333 55.3476 34.4619 175.7625 49 L 4.8039 8.6719 122.4615 54.5457 43.1895 176.7932 50 V 4.7750 8.7682 116.1126 59.0812 36.7220 174.7270 51 V 4.1234 8.3236 121.4763 62.7072 31.8965 175.5592 52 W 4.5046 8.9987 135.0000 58.0205 30.6842 175.4410 53 D 4.2944 8.6124 125.5674 53.0603 39.9474 177.3667 54 G 2.3076 5.4709 108.4314 45.1205 0.0000 175.4166 55 Q 3.8222 8.1304 119.0634 57.6674 28.7282 176.7944 56 K 4.6313 7.6047 114.5452 53.9365 35.7619 175.7576 57 A 4.1349 8.6840 126.4225 53.7481 18.7948 177.9664 58 G 4.0072 8.4624 109.5907 45.9259 0.0000 174.4521 59 S 4.4425 7.7378 112.2204 58.1066 63.7716 173.5870 60 A 4.2710 7.3977 126.1621 52.0924 17.9614 177.9825 61 V 4.3671 8.4152 116.3493 61.6224 32.7398 175.9724 62 G 4.1659 7.4469 106.4865 45.6739 0.0000 172.3906 63 I 4.9488 8.0418 120.6063 58.6982 40.5873 175.2557 64 L 4.2925 8.8765 130.2312 56.0578 42.4445 177.6411 65 V 3.6816 8.5401 126.4543 64.7250 32.2190 175.9522 66 L 4.9423 7.5746 118.4436 51.7165 43.8938 174.8639 67 P 4.5319 0.0000 0.0000 63.3491 31.9396 175.4488 68 L 4.9142 8.7534 121.6276 53.5100 44.1003 177.1807 69 E 4.1128 9.5175 120.5744 56.6956 30.2533 177.6958 70 G 4.0487 8.8345 107.4866 45.3173 0.0000 174.6151 71 T 4.4046 7.4535 107.8858 61.4226 69.9727 174.8091 72 E 4.2040 7.9535 122.7159 56.6225 30.3428 176.7512 73 T 4.3279 8.5045 112.3179 63.1551 70.3704 173.9847 74 A 5.3694 7.9651 122.2250 49.9099 22.6333 174.6415 75 L 4.9207 9.0613 118.9395 54.4934 45.0600 175.0960 76 T 5.2103 8.4157 115.2592 61.9255 71.2981 173.1945 77 Y 5.2251 8.7688 123.5243 55.1080 42.1290 174.1148 78 Y 4.8813 8.9845 119.7244 58.1673 38.7941 176.3316 79 K 4.8821 9.3570 122.6692 56.8820 34.0693 175.5107 80 S 4.6322 8.2410 114.8289 57.3143 66.0659 172.1340 81 G 3.9219 8.4865 106.1896 44.4313 0.0000 172.7138 82 T 4.8721 8.2294 115.1267 61.8871 70.8259 173.8139 83 F 4.8719 9.4025 125.9038 55.6035 41.8620 175.2728 84 A 4.6029 8.9751 124.1815 52.1442 18.9138 178.6098 85 T 4.2107 9.2027 120.9467 67.1603 68.5700 176.5329 86 E 4.2349 8.3509 119.1406 58.4966 29.7251 178.4784 87 A 4.1381 7.9502 121.1308 53.8430 19.0475 177.7813 88 I 3.7659 7.1496 116.2989 61.4011 37.9986 176.6351 89 H 4.6710 8.5031 124.2972 54.4226 27.7991 175.0746 90 W 4.7860 8.4097 122.7030 55.3215 30.0780 174.4984 91 P 4.4896 0.0000 0.0000 62.5786 31.8194 176.7281 92 E 4.1889 8.5188 121.1788 56.6918 27.3071 176.4382 *94 V 3.7109 7.3411 118.1929 60.7372 33.2403 176.5911 95 D 4.3287 8.3071 122.0813 54.3337 42.6069 177.1041 96 E 3.8560 8.6345 126.1041 59.7592 29.5141 179.2841 97 H 4.3206 7.9254 115.7787 58.7318 28.7776 177.8031 98 K 4.1051 8.4250 119.4670 59.0472 32.1183 179.1871 99 K 3.9437 8.4772 120.2861 59.4442 31.9144 178.5335 100 A 4.0174 7.6869 119.5528 54.6951 18.5477 178.5614 101 N 4.8764 8.0702 112.9275 53.0107 39.6394 176.7883 102 A 3.5148 7.4680 125.6505 54.6538 18.1388 179.6637 103 F 4.8894 7.6978 111.7029 56.0983 39.5721 175.3775 104 A 4.2198 7.7476 125.6263 53.6840 18.4682 178.4623 105 G 4.0213 9.1679 111.4681 45.3079 0.0000 173.5630 106 S 4.6168 7.7763 113.5703 56.9668 65.0840 173.6393 107 A 4.4073 8.4229 121.4224 52.7096 18.7059 177.2421 108 L 4.9099 7.6559 116.7311 54.3485 43.3303 175.9238 109 S 4.9733 8.7122 115.2794 58.4299 66.8960 172.3159 110 H 5.6897 8.6921 113.8347 55.0376 31.2385 172.4302 111 A 4.7829 9.1565 119.6780 50.6209 23.0420 175.7525 112 A 4.4800 8.5622 123.1245 51.9116 19.2957 178.0632 113 L 3.9534 8.9892 126.5058 57.8277 41.9816 176.4529 *114 P 4.6793 0.0000 0.0000 62.3239 31.4050 177.8629 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 12 V 8.05 4.02 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 0.95 0.00 0.00 0.94 0.00 0.00 13 R 8.02 3.89 0.00 1.90 1.82 0.00 3.29 0.00 0.00 3.43 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.74 0.00 14 I 9.02 4.05 1.16 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.49 0.21 0.00 0.00 15 F 7.85 4.98 0.00 2.74 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 16 A 8.17 4.77 1.27 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 0.00 0.00 17 G 7.80 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 0.00 0.00 0.00 18 N 8.62 4.52 0.00 2.75 2.86 0.00 0.00 6.08 8.06 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 19 D 7.72 4.36 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 20 P 0.00 4.02 0.00 1.69 1.91 0.00 3.57 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 1.98 2.02 0.00 21 A 8.06 4.73 0.98 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 0.00 0.00 22 H 9.47 4.81 0.00 3.10 3.20 0.00 5.59 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 23 T 8.43 5.04 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 1.08 0.00 0.00 24 A 8.53 4.64 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 25 T 8.15 5.02 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 1.16 0.00 0.00 26 G 8.62 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.64 4.86 0.00 3.94 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 28 S 9.05 4.94 0.00 3.87 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 29 G 8.89 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 0.00 0.00 0.00 30 I 7.72 4.17 1.87 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 1.35 0.75 0.93 0.00 0.00 31 S 8.93 5.02 0.00 3.93 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 32 S 7.66 4.68 0.00 3.93 3.81 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 33 P 0.00 4.63 0.00 1.95 2.04 0.00 3.62 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.25 0.00 34 T 8.92 4.76 4.24 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 1.21 0.00 0.00 35 P 0.00 4.90 0.00 2.05 2.09 0.00 3.68 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.80 0.00 36 A 8.47 4.22 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 37 L 9.00 3.55 0.00 1.70 1.61 0.87 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 38 T 7.25 4.51 4.24 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 1.24 0.00 0.00 39 P 0.00 4.88 0.00 2.22 1.82 0.00 3.56 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.71 0.00 40 L 8.97 5.46 0.00 1.43 1.50 0.79 1.01 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 41 M 9.02 5.40 0.00 2.32 2.30 0.00 0.00 0.00 0.00 0.00 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.59 0.00 42 L 8.44 4.75 0.00 1.57 1.63 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 43 D 9.09 4.62 0.00 2.68 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 44 E 9.00 4.08 0.00 2.00 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 2.33 2.26 0.00 45 A 8.29 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 46 T 7.90 4.37 4.24 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 1.21 0.00 0.00 47 G 8.68 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 0.00 0.00 0.00 48 K 7.73 4.45 0.00 1.74 1.72 0.00 1.66 0.00 0.00 1.83 0.00 0.00 2.87 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.43 1.42 7.81 49 L 8.67 4.80 0.00 1.63 1.46 0.58 0.76 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 50 V 8.77 4.77 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 0.68 0.00 0.00 1.00 0.00 0.00 51 V 8.32 4.12 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 0.78 0.00 0.00 0.95 0.00 0.00 52 W 9.00 4.50 0.00 3.23 3.21 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 53 D 8.61 4.29 0.00 2.62 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 54 G 5.47 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 0.00 0.00 0.00 55 Q 8.13 3.82 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.54 0.00 0.00 0.00 0.00 0.00 2.52 2.38 0.00 56 K 7.60 4.63 0.00 1.95 1.74 0.00 1.70 0.00 0.00 1.69 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.37 1.38 7.81 57 A 8.68 4.13 1.35 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 58 G 8.46 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 59 S 7.74 4.44 0.00 4.20 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 0.00 60 A 7.40 4.27 0.31 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 61 V 8.42 4.37 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 0.75 0.00 0.00 0.85 0.00 0.00 62 G 7.45 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 63 I 8.04 4.95 1.53 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 0.78 0.17 0.67 0.00 0.00 64 L 8.88 4.29 0.00 1.75 1.55 0.98 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 65 V 8.54 3.68 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 0.61 0.00 0.00 -0.00 0.00 0.00 66 L 7.57 4.94 0.00 1.52 1.53 0.88 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 67 P 0.00 4.53 0.00 2.07 2.06 0.00 3.73 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 1.99 2.01 0.00 68 L 8.75 4.91 0.00 1.60 1.79 0.92 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 69 E 9.52 4.11 0.00 1.93 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 2.28 2.38 0.00 70 G 8.83 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 71 T 7.45 4.40 4.24 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 1.21 0.00 0.00 72 E 7.95 4.20 0.00 1.97 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 2.31 2.36 0.00 73 T 8.50 4.33 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 1.21 0.00 0.00 74 A 7.97 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 75 L 9.06 4.92 0.00 1.72 1.75 1.02 0.67 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 76 T 8.42 5.21 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 1.10 0.00 0.00 77 Y 8.77 5.23 0.00 2.97 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 78 Y 8.98 4.88 0.00 2.94 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 79 K 9.36 4.88 0.00 1.76 1.84 0.00 1.62 0.00 0.00 1.68 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.36 1.39 7.81 80 S 8.24 4.63 0.00 3.98 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 81 G 8.49 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 0.00 0.00 0.00 82 T 8.23 4.87 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 83 F 9.40 4.87 0.00 2.92 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 84 A 8.98 4.60 1.30 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 85 T 9.20 4.21 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 1.45 0.00 0.00 86 E 8.35 4.23 0.00 2.13 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 0.00 2.46 2.46 0.00 87 A 7.95 4.14 1.27 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 0.00 0.00 88 I 7.15 3.77 1.25 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 0.79 0.40 -0.71 0.00 0.00 89 H 8.50 4.67 0.00 2.93 3.23 0.00 5.65 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 W 8.41 4.79 0.00 3.26 3.19 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 91 P 0.00 4.49 0.00 2.10 2.05 0.00 4.41 0.00 0.00 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 2.08 0.00 92 E 8.52 4.19 0.00 1.97 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 2.34 2.33 0.00 *94 V 7.34 3.71 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 0.63 0.00 0.00 0.86 0.00 0.00 95 D 8.31 4.33 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 96 E 8.63 3.86 0.00 1.77 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 0.00 2.28 2.25 0.00 97 H 7.93 4.32 0.00 3.31 3.32 0.00 5.64 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 98 K 8.42 4.11 0.00 1.78 2.06 0.00 1.69 0.00 0.00 1.79 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.54 1.64 7.81 99 K 8.48 3.94 0.00 1.49 1.78 0.00 0.88 0.00 0.00 1.19 0.00 0.00 2.41 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.75 0.21 7.81 100 A 7.69 4.02 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.07 4.88 0.00 2.84 2.81 0.00 0.00 6.88 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 0.00 102 A 7.47 3.51 0.07 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 0.00 0.00 103 F 7.70 4.89 0.00 3.27 2.96 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 0.00 104 A 7.75 4.22 1.35 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 0.00 105 G 9.17 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 0.00 106 S 7.78 4.62 0.00 4.06 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.42 4.41 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 L 7.66 4.91 0.00 1.29 1.02 0.78 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 109 S 8.71 4.97 0.00 3.96 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 0.00 110 H 8.69 5.69 0.00 3.53 3.57 0.00 5.74 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 A 9.16 4.78 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 0.00 112 A 8.56 4.48 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 0.00 113 L 8.99 3.95 0.00 1.71 1.76 0.94 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 *114 P 0.00 4.68 0.00 1.86 1.89 0.00 3.56 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.06 0.00 * Residues marked with a * may have inaccurate shift predictions.