NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 R 4.1313 8.2549 120.8692 55.1477 32.5582 175.5374 2 D 4.3489 8.3228 116.2080 51.5032 38.3942 171.6215 3 P 4.4508 0.0000 0.0000 63.3927 34.1863 176.6995 4 T 4.8659 8.4281 118.9078 62.3189 69.8898 174.0340 5 L 4.7961 9.0841 126.5901 53.2160 45.3308 175.9304 6 T 5.0011 8.4359 117.3976 62.1937 70.5504 173.3796 7 L 4.9389 8.9733 127.3690 52.6505 45.1239 176.5786 8 S 4.7752 8.6394 115.9574 58.0425 65.0827 172.3641 9 L 5.0938 7.7836 120.8148 54.0149 43.1855 175.6830 10 I 4.6109 8.8578 126.4367 59.4057 40.5720 174.1768 11 A 4.9639 8.4885 127.3448 50.6505 20.3270 176.5252 12 K 4.4458 9.1125 121.7305 54.7560 35.6485 175.9444 13 N 4.2902 8.7412 117.0870 54.2921 36.2270 175.1265 14 T 3.8703 7.9169 113.8792 62.8722 69.0416 172.8903 15 P 4.1845 0.0000 0.0000 62.7019 30.5693 176.1741 16 A 4.0689 8.4311 124.2312 53.2401 19.0552 176.8465 17 N 4.2280 8.7538 114.6574 53.8624 36.3165 174.3110 18 S 5.1182 6.7667 110.7088 56.7444 65.7526 171.9214 *20 I 4.3052 7.8567 120.0725 62.0287 38.3229 175.1238 *22 T 4.1459 8.1981 118.0239 63.4063 69.4772 174.2110 23 K 4.1768 8.5861 127.1433 55.9893 33.0082 176.3607 24 L 4.1656 8.5151 128.4333 53.8431 41.8981 175.1562 25 P 4.7231 0.0000 0.0000 62.3971 33.0805 175.6682 26 S 4.7724 8.4461 115.2058 57.8667 64.7997 173.4061 27 V 4.6335 8.8922 120.0631 61.2204 34.7269 174.1340 28 R 5.0647 9.4452 127.0985 54.6499 32.4084 175.3224 29 V 4.8186 9.0394 123.7657 61.0603 34.6326 174.2584 30 K 4.9583 8.9254 127.5268 55.4112 34.4903 175.6693 31 T 5.2916 8.1883 112.6258 60.2578 73.3560 172.2422 32 E 4.7060 9.6168 120.5002 54.5995 33.5283 175.6816 33 G 4.1292 8.2420 110.3186 43.7652 0.0000 171.5530 34 Y 5.0997 7.7939 119.3123 55.9848 41.7125 174.9294 35 N 3.8800 7.3385 119.4402 52.7590 39.7962 172.1602 36 P 4.4815 0.0000 0.0000 59.8560 30.2988 175.2410 37 S 5.5946 7.5414 131.8529 59.3764 62.8736 176.9194 38 I 4.0177 6.9785 116.0535 59.0158 37.4954 174.6243 39 N 4.1452 8.5596 125.1836 53.7406 39.1568 175.4416 40 V 3.4880 8.4942 126.3159 66.0320 31.7823 177.4916 41 N 4.2620 8.2195 118.4609 56.3056 38.9470 175.5341 *42 E 4.3752 7.5037 111.7281 56.0512 30.2564 181.1771 43 L 4.5203 6.8889 118.2156 54.1096 43.6085 175.7864 44 F 5.2018 8.3720 118.0823 55.9728 43.8118 173.6400 45 A 5.2656 8.8706 122.6296 50.9736 21.8810 175.3792 46 Y 5.4120 8.7368 116.5176 56.0086 42.2676 174.1630 47 V 4.6425 8.8768 113.1539 59.6147 35.4556 174.4456 48 D 5.1619 8.8321 124.3116 52.6847 42.1371 175.3456 49 L 4.3349 8.6884 126.4472 54.4588 41.7840 176.9144 50 S 4.1849 8.0006 115.5318 60.4710 62.9992 174.6188 51 G 3.9918 8.7582 112.2828 46.5930 0.0000 173.5216 52 S 4.5149 7.9086 114.9640 57.3468 63.8210 173.8459 53 E 4.6018 8.1936 120.8599 53.7421 31.5691 173.7851 54 P 4.3805 0.0000 0.0000 63.0288 32.2545 174.7968 55 G 3.6412 8.6274 104.6327 44.1013 0.0000 171.4162 56 E 5.0376 8.3837 119.6949 54.9123 31.1023 175.8495 57 H 4.9727 9.1324 122.7253 54.3473 33.8839 171.7202 58 D 5.2833 8.2562 119.2466 53.1346 42.7360 175.7600 59 Y 4.8124 8.8741 119.5075 55.9674 42.1611 174.3614 60 E 4.5042 8.9066 124.6140 56.0373 30.5746 176.0742 61 V 4.0327 8.9314 128.0694 62.5809 32.4992 175.1371 62 K 4.5818 8.5007 125.9895 54.3836 36.4689 174.8806 63 V 4.7213 7.8970 120.3379 60.8582 33.9349 175.0777 64 E 4.4167 8.9391 127.3887 55.6610 30.1129 175.3642 65 P 4.2690 0.0000 0.0000 63.2192 32.2926 175.7919 66 I 4.4818 8.1295 122.3312 58.4703 39.6674 173.3290 67 P 4.3635 0.0000 0.0000 64.3649 31.5547 175.6344 68 N 4.3037 8.9918 117.6710 53.9599 36.2182 173.8181 69 I 4.6301 7.6522 117.2168 59.3598 40.7699 174.7954 70 K 4.6437 8.5721 124.0245 54.5467 34.7031 175.3880 71 I 4.3168 8.4480 126.2167 61.3019 37.1670 176.0515 72 V 4.3299 8.6057 120.1113 61.7002 33.7035 175.8609 73 E 4.7531 7.7887 120.2007 54.9738 33.1309 173.7426 74 I 5.0258 8.3140 126.2308 59.6464 40.8047 174.5937 75 S 4.7947 9.1291 121.7742 55.8099 65.3681 171.6790 76 P 4.7805 0.0000 0.0000 62.7302 32.0904 176.4688 77 R 4.2094 8.6124 119.4069 58.2384 31.3615 176.7409 78 V 4.9642 7.7154 116.5495 61.0175 34.8199 175.3644 79 V 4.5778 8.8869 119.4140 59.9184 35.4886 174.5534 80 T 4.9723 8.5990 121.4234 62.5074 69.6470 174.1759 81 L 5.0108 9.2859 125.6659 53.0796 46.3966 175.2578 82 Q 5.1316 9.0069 120.1988 54.2250 31.6395 174.6438 83 L 4.9640 9.2053 123.3475 52.9605 45.3319 175.3232 84 E 4.9456 8.4972 121.1240 54.6220 33.3529 175.0327 85 H 4.8232 8.8610 121.0309 55.7690 29.8715 175.3103 86 H 4.4593 9.3731 119.1166 56.3425 28.4649 175.4722 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 R 8.25 4.13 0.00 2.08 2.27 0.00 3.67 0.00 0.00 3.34 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.76 0.00 2 D 8.32 4.35 0.00 2.79 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 3 P 0.00 4.45 0.00 2.11 2.20 0.00 3.71 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.01 0.00 4 T 8.43 4.87 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 5 L 9.08 4.80 0.00 1.51 1.51 0.89 0.49 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 6 T 8.44 5.00 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 1.22 0.00 0.00 7 L 8.97 4.94 0.00 1.57 1.56 0.92 0.60 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 8 S 8.64 4.78 0.00 4.02 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 9 L 7.78 5.09 0.00 1.84 1.68 0.98 0.98 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 10 I 8.86 4.61 1.84 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.12 0.76 0.00 0.00 11 A 8.49 4.96 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 12 K 9.11 4.45 0.00 1.56 1.59 0.00 1.68 0.00 0.00 1.54 0.00 0.00 2.70 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.30 1.17 7.81 13 N 8.74 4.29 0.00 2.93 2.86 0.00 0.00 6.99 7.54 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 14 T 7.92 3.87 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 1.18 0.00 0.00 15 P 0.00 4.18 0.00 2.05 2.03 0.00 3.67 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.12 0.00 16 A 8.43 4.07 1.23 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 0.00 0.00 17 N 8.75 4.23 0.00 2.84 2.84 0.00 0.00 6.40 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 18 S 6.77 5.12 0.00 4.04 3.87 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 *20 I 7.86 4.31 1.86 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.93 0.97 0.00 0.00 *22 T 8.20 4.15 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 1.28 0.00 0.00 23 K 8.59 4.18 0.00 1.77 1.73 0.00 1.78 0.00 0.00 1.71 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.43 1.48 7.81 24 L 8.52 4.17 0.00 1.68 1.61 0.97 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 25 P 0.00 4.72 0.00 2.13 2.20 0.00 3.70 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 1.98 0.00 26 S 8.45 4.77 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 27 V 8.89 4.63 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 1.04 0.00 0.00 0.94 0.00 0.00 28 R 9.45 5.06 0.00 1.72 1.82 0.00 3.28 0.00 0.00 3.10 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.70 0.00 29 V 9.04 4.82 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 0.97 0.00 0.00 0.93 0.00 0.00 30 K 8.93 4.96 0.00 1.75 1.69 0.00 1.88 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.39 1.37 7.81 31 T 8.19 5.29 4.33 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 0.00 0.00 0.00 1.24 0.00 0.00 32 E 9.62 4.71 0.00 1.90 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 0.00 2.22 2.24 0.00 33 G 8.24 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 0.00 0.00 0.00 0.00 34 Y 7.79 5.10 0.00 2.79 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 35 N 7.34 3.88 0.00 2.51 2.50 0.00 0.00 6.95 7.69 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 36 P 0.00 4.48 0.00 2.16 1.98 0.00 3.39 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 1.77 1.90 0.00 37 S 7.54 5.59 0.00 4.06 4.04 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 38 I 6.98 4.02 1.80 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 1.38 0.45 0.93 0.00 0.00 39 N 8.56 4.15 0.00 2.69 2.70 0.00 0.00 6.75 7.71 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 40 V 8.49 3.49 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 0.89 0.00 0.00 41 N 8.22 4.26 0.00 2.68 2.77 0.00 0.00 6.81 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 *42 E 7.50 4.38 0.00 2.05 1.82 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 2.22 2.14 0.00 43 L 6.89 4.52 0.00 1.59 1.49 0.85 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 44 F 8.37 5.20 0.00 3.18 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 45 A 8.87 5.27 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 46 Y 8.74 5.41 0.00 3.09 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 47 V 8.88 4.64 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 0.68 0.00 0.00 0.89 0.00 0.00 48 D 8.83 5.16 0.00 2.89 2.70 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 49 L 8.69 4.33 0.00 1.79 1.56 0.23 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 50 S 8.00 4.18 0.00 3.91 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 51 G 8.76 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 0.00 0.00 0.00 52 S 7.91 4.51 0.00 4.06 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 53 E 8.19 4.60 0.00 2.07 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 2.16 2.38 0.00 54 P 0.00 4.38 0.00 1.98 1.99 0.00 3.58 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.50 0.00 55 G 8.63 3.64 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 0.00 0.00 0.00 56 E 8.38 5.04 0.00 1.92 1.77 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 2.16 2.43 0.00 57 H 9.13 4.97 0.00 2.57 2.71 0.00 5.65 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 58 D 8.26 5.28 0.00 2.42 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 59 Y 8.87 4.81 0.00 2.84 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 60 E 8.91 4.50 0.00 1.99 1.87 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 2.25 2.29 0.00 61 V 8.93 4.03 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 0.74 0.00 0.00 1.00 0.00 0.00 62 K 8.50 4.58 0.00 0.79 1.22 0.00 1.52 0.00 0.00 1.62 0.00 0.00 2.78 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.19 1.26 7.81 63 V 7.90 4.72 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 0.85 0.00 0.00 0.91 0.00 0.00 64 E 8.94 4.42 0.00 2.03 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 2.55 2.79 0.00 65 P 0.00 4.27 0.00 2.06 2.03 0.00 3.67 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.18 0.00 66 I 8.13 4.48 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.40 0.88 0.00 0.00 67 P 0.00 4.36 0.00 2.00 1.99 0.00 3.80 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.11 0.00 68 N 8.99 4.30 0.00 2.90 2.90 0.00 0.00 6.81 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 I 7.65 4.63 2.00 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 1.46 0.84 nan 0.00 0.00 70 K 8.57 4.64 0.00 1.71 1.70 0.00 1.67 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 1.36 1.39 7.81 71 I 8.45 4.32 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 0.91 0.00 0.00 72 V 8.61 4.33 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 0.64 0.00 0.00 0.97 0.00 0.00 73 E 7.79 4.75 0.00 2.00 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 2.28 2.33 0.00 74 I 8.31 5.03 1.85 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 1.21 0.77 0.89 0.00 0.00 75 S 9.13 4.79 0.00 3.83 3.65 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 76 P 0.00 4.78 0.00 2.29 2.03 0.00 3.82 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 2.00 0.00 77 R 8.61 4.21 0.00 1.79 2.00 0.00 3.06 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.85 0.00 78 V 7.72 4.96 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 0.88 0.00 0.00 0.93 0.00 0.00 79 V 8.89 4.58 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 0.73 0.00 0.00 1.10 0.00 0.00 80 T 8.60 4.97 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 1.25 0.00 0.00 81 L 9.29 5.01 0.00 1.78 1.58 0.84 0.82 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 82 Q 9.01 5.13 0.00 1.98 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.76 0.00 0.00 0.00 0.00 0.00 2.27 2.31 0.00 83 L 9.21 4.96 0.00 1.57 1.55 1.02 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 84 E 8.50 4.95 0.00 1.89 1.82 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 2.29 2.31 0.00 85 H 8.86 4.82 0.00 3.05 3.21 0.00 5.70 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 86 H 9.37 4.46 0.00 3.12 3.19 0.00 5.70 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 * Residues marked with a * may have inaccurate shift predictions.