NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4542 8.3044 120.2685 55.0963 33.2241 174.4468 2 R 3.8606 8.1765 125.2136 55.5431 31.5219 174.3105 3 H 4.7160 10.6997 124.4853 56.0897 31.3705 173.8354 4 Y 5.3702 8.8734 117.3657 57.7069 42.4123 174.3194 5 E 4.4156 9.1846 126.9106 55.4607 29.9508 173.4791 6 I 4.6878 8.3271 126.3403 58.9163 38.8489 174.4062 7 V 4.9186 7.8644 127.9301 59.9131 35.1359 173.6987 8 F 4.9630 7.4737 113.9657 56.7043 40.6283 172.3197 9 M 5.2591 8.3102 116.2837 52.5136 33.6947 174.3745 10 V 4.8043 8.5114 122.7532 61.4915 33.7195 173.8700 11 H 3.5962 8.7413 127.7693 55.9241 30.6650 171.9470 12 P 4.1280 0.0000 0.0000 63.9279 31.0822 178.0600 13 D 4.4516 8.5548 120.2823 58.2213 42.1366 178.6094 14 Q 4.2264 8.4131 115.2885 57.0204 28.9053 177.5302 15 S 4.3858 9.1339 115.4395 59.7542 62.5179 175.5893 16 E 3.9268 7.4603 123.4808 59.6697 29.6871 177.9046 17 Q 4.1164 8.4617 117.8173 57.2978 28.9720 177.8303 18 V 3.5242 7.4455 119.5878 66.2109 31.5300 175.9028 19 P 4.3497 0.0000 0.0000 65.9018 31.5159 178.2092 20 G 3.7906 8.1140 106.1138 47.6824 0.0000 174.7691 21 M 3.5074 7.4242 119.3929 57.8672 31.9504 178.2356 22 I 3.9869 7.3405 119.6365 64.9602 37.3740 178.0292 23 E 4.1129 8.4408 119.2063 59.5809 29.0639 180.0920 24 R 4.2252 7.6668 113.2570 57.0454 30.2381 177.3480 25 Y 4.9717 8.1191 118.8709 60.1996 39.3156 177.7387 26 T 4.3107 7.7613 108.5105 63.1182 69.0048 175.5000 27 A 4.2945 8.0273 122.0275 53.1057 19.0972 177.6479 28 A 4.5657 7.6154 118.2747 53.1933 20.9189 178.8835 29 I 3.7465 7.6586 117.7604 64.8257 37.1493 178.4591 30 T 4.0902 8.4934 117.1691 65.8340 67.9191 175.7280 31 G 4.1950 7.5835 104.6836 44.2007 0.0000 173.5958 32 A 4.6542 7.5332 120.1342 51.0903 19.6517 176.6633 33 E 3.7260 7.8320 113.9016 58.4696 27.0876 174.6296 34 G 4.2227 7.8808 104.8761 44.7206 0.0000 173.7812 35 K 4.8940 8.4767 117.7368 54.4376 36.5481 176.0941 36 I 4.5514 8.5604 123.1500 60.2840 38.9966 175.2002 37 H 4.7042 8.8490 125.4919 54.6457 29.8934 175.0093 38 R 4.1092 8.6489 122.3132 54.9714 30.0138 176.1371 39 L 6.0444 7.7357 131.2746 55.5761 41.0399 175.9350 40 E 4.4180 7.9192 131.3261 55.4319 29.1831 179.2910 41 D 5.2713 7.6283 130.8870 55.2105 42.6384 176.2007 42 W 5.0414 8.4478 120.1344 55.7456 32.9964 176.6309 43 G 3.4363 8.1709 108.1157 45.8386 0.0000 172.9879 44 R 4.5650 8.0140 111.9757 56.8536 27.1212 174.9240 45 R 4.3172 8.4816 128.2591 56.0510 31.9067 174.7519 46 Q 4.5111 8.4973 124.8362 55.9270 29.3444 175.8380 47 L 4.3479 8.0409 124.2160 53.8339 42.3547 177.2917 48 A 3.9509 8.3799 124.1151 55.1167 18.4878 176.9496 49 Y 4.8338 7.1107 111.2589 55.2994 41.4760 173.5946 50 P 4.6882 0.0000 0.0000 62.5109 29.3449 176.1077 51 I 3.8170 7.6677 119.0914 62.7903 38.8681 174.4640 52 N 3.9127 9.5124 123.7273 53.0822 37.5632 171.2942 53 K 3.6570 8.3851 120.8009 59.3460 30.9163 172.7432 54 L 4.5178 8.1473 133.7755 54.9704 42.6270 173.3738 55 H 4.8134 7.8616 127.8787 53.7082 26.7899 175.2310 56 K 4.7054 7.3870 114.4720 56.3548 36.7444 176.8583 57 A 4.4333 8.3737 122.9878 50.9384 22.6587 175.6061 58 H 5.0932 8.3865 120.8932 56.3580 31.5008 173.4307 59 Y 5.1955 8.3930 118.6918 56.6018 41.7555 174.1716 60 V 4.3226 7.2897 119.5971 63.8418 34.7114 173.7013 61 L 4.6127 7.9781 116.4613 55.5286 44.5987 173.8788 62 M 4.3897 8.5861 124.2263 56.9246 34.4469 176.8327 63 N 5.1357 8.5099 110.8335 53.2363 36.9666 175.9043 64 V 3.9917 7.1318 119.6515 64.2712 34.1167 174.0287 65 E 4.9355 8.0392 116.5930 56.5366 33.0237 175.8054 66 A 4.8504 8.2457 127.9326 50.6687 23.2788 173.5997 67 P 4.4449 0.0000 0.0000 62.4083 32.0629 177.5833 68 Q 4.0387 8.8546 119.3553 58.2289 28.4871 177.5509 69 E 4.1867 8.0881 118.5069 57.7689 30.4916 177.5130 70 V 4.2758 8.5100 111.9863 62.6762 33.5234 176.8838 71 I 4.0170 7.5447 116.1167 62.0486 37.8070 176.9366 72 D 4.2838 7.6477 118.3469 58.4594 41.4658 176.9153 73 E 3.8762 8.3790 117.5142 57.8882 29.0836 179.6426 74 L 3.7152 8.0414 121.3173 58.9296 43.6446 179.2329 75 E 3.8195 7.8720 119.4786 58.9253 30.0988 178.7125 76 T 4.4083 8.0674 108.7030 63.0330 69.2076 176.2218 77 T 4.3411 7.9888 116.9499 65.3608 67.9173 175.4418 78 F 4.2345 7.9973 120.3025 58.7879 38.7817 176.5344 79 R 4.0944 8.3220 122.0045 59.7960 30.0628 177.6955 80 F 4.2172 7.3664 114.3706 60.4947 39.1770 173.6049 81 N 4.2563 8.2437 129.1358 54.1869 38.9970 176.2417 82 D 4.6912 8.4295 130.9154 54.5671 40.0741 176.8116 83 A 4.8979 7.7803 118.0042 51.4007 21.3726 177.3838 84 V 4.7726 7.6016 115.2491 61.1391 33.9392 174.7991 85 I 4.7317 8.2353 121.6556 59.9590 41.3995 176.0299 86 R 3.4371 7.3488 118.9850 55.0425 28.3481 175.5748 87 S 4.7230 8.2967 115.4742 56.6467 65.5190 172.2346 88 M 4.6457 7.7566 123.8265 54.6369 35.3378 174.1364 89 V 4.4511 7.3150 120.9607 61.9699 33.0262 170.5710 90 M 4.8281 7.7527 124.2626 53.2749 34.7299 174.2675 91 R 4.9511 8.1179 114.6478 56.2708 33.6006 175.3470 92 T 3.0590 10.7500 119.1951 63.3066 68.3040 175.1266 93 K 3.7666 10.1692 128.3331 57.4977 32.2235 175.8232 94 H 3.5651 8.3681 114.0165 55.7864 28.3651 174.6981 95 A 4.0772 7.8490 127.0733 52.6608 18.8274 175.7868 96 V 4.4837 7.7580 111.0024 61.2585 35.6426 173.9751 97 T 4.6379 8.2793 117.0167 61.2357 72.0685 174.2172 98 E 4.7907 9.0157 121.7194 56.7516 33.2550 176.5490 99 A 3.9269 8.3392 117.0211 53.8330 15.2018 177.7818 100 S 4.0348 7.8942 115.6097 57.6713 63.2451 168.9438 *101 P 4.2330 0.0000 0.0000 62.3369 31.2045 177.4936 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 4.45 0.00 1.82 2.03 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.52 0.00 2 R 8.18 3.86 0.00 1.82 1.30 0.00 3.15 0.00 0.00 3.29 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.55 0.00 3 H 10.70 4.72 0.00 2.98 3.21 0.00 5.70 0.00 0.00 0.00 0.00 6.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 Y 8.87 5.37 0.00 2.83 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 5 E 9.18 4.42 0.00 2.11 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 2.42 2.57 0.00 6 I 8.33 4.69 1.86 0.00 0.00 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 1.47 1.34 1.06 0.00 0.00 7 V 7.86 4.92 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 0.70 0.00 0.00 0.66 0.00 0.00 8 F 7.47 4.96 0.00 3.43 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 9 M 8.31 5.26 0.00 2.36 2.43 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.68 0.00 10 V 8.51 4.80 2.24 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 1.14 0.00 0.00 1.29 0.00 0.00 11 H 8.74 3.60 0.00 3.26 3.37 0.00 6.01 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 12 P 0.00 4.13 0.00 2.03 1.77 0.00 3.02 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 1.97 2.23 0.00 13 D 8.55 4.45 0.00 2.81 2.83 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 0.00 0.00 0.00 14 Q 8.41 4.23 0.00 2.28 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 6.75 0.00 0.00 0.00 0.00 0.00 2.49 2.30 0.00 15 S 9.13 4.39 0.00 4.04 4.35 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 16 E 7.46 3.93 0.00 1.82 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 2.33 2.33 0.00 17 Q 8.46 4.12 0.00 2.15 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.36 0.00 0.00 0.00 0.00 0.00 2.28 2.31 0.00 18 V 7.45 3.52 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 0.94 0.00 0.00 0.87 0.00 0.00 19 P 0.00 4.35 0.00 2.29 2.28 0.00 3.87 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 2.05 2.02 0.00 20 G 8.11 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 0.00 0.00 0.00 21 M 7.42 3.51 0.00 1.19 1.88 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 2.55 2.30 0.00 22 I 7.34 3.99 2.04 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.99 1.01 0.00 0.00 23 E 8.44 4.11 0.00 1.95 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 2.34 2.36 0.00 24 R 7.67 4.23 0.00 1.76 1.88 0.00 3.08 0.00 0.00 3.29 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 25 Y 8.12 4.97 0.00 3.16 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 T 7.76 4.31 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 1.32 0.00 0.00 27 A 8.03 4.29 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.62 4.57 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 29 I 7.66 3.75 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 1.66 0.89 0.94 0.00 0.00 30 T 8.49 4.09 4.31 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 1.23 0.00 0.00 31 G 7.58 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 0.00 0.00 0.00 0.00 32 A 7.53 4.65 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 33 E 7.83 3.73 0.00 2.20 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 2.24 2.39 0.00 34 G 7.88 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 0.00 0.00 0.00 0.00 35 K 8.48 4.89 0.00 1.70 1.80 0.00 1.67 0.00 0.00 1.71 0.00 0.00 2.85 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.37 1.39 7.81 36 I 8.56 4.55 1.94 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 1.40 0.66 0.99 0.00 0.00 37 H 8.85 4.70 0.00 3.18 3.27 0.00 5.80 0.00 0.00 0.00 0.00 6.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 R 8.65 4.11 0.00 2.21 2.00 0.00 3.71 0.00 0.00 3.32 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.63 0.00 39 L 7.74 6.04 0.00 2.31 1.97 0.98 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 0.00 0.00 0.00 0.00 0.00 0.00 40 E 7.92 4.42 0.00 1.89 1.12 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 2.25 2.31 0.00 41 D 7.63 5.27 0.00 2.76 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 W 8.45 5.04 0.00 3.30 3.24 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 43 G 8.17 3.44 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 0.00 0.00 0.00 44 R 8.01 4.57 0.00 1.73 1.90 0.00 3.13 0.00 0.00 3.06 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.52 0.00 45 R 8.48 4.32 0.00 1.58 1.27 0.00 3.23 0.00 0.00 3.28 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.66 0.00 46 Q 8.50 4.51 0.00 2.06 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.81 0.00 0.00 0.00 0.00 0.00 2.31 2.43 0.00 47 L 8.04 4.35 0.00 1.57 1.66 1.07 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 48 A 8.38 3.95 0.76 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 49 Y 7.11 4.83 0.00 2.94 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 50 P 0.00 4.69 0.00 2.26 2.31 0.00 3.85 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 2.05 1.97 0.00 51 I 7.67 3.82 2.18 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 1.42 0.75 1.06 0.00 0.00 52 N 9.51 3.91 0.00 2.91 2.91 0.00 0.00 7.13 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 53 K 8.39 3.66 0.00 1.93 1.83 0.00 1.96 0.00 0.00 1.67 0.00 0.00 3.00 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.39 1.52 7.81 54 L 8.15 4.52 0.00 1.79 1.77 0.86 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 55 H 7.86 4.81 0.00 3.27 3.49 0.00 5.55 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 K 7.39 4.71 0.00 1.54 1.62 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.86 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.28 1.37 7.81 57 A 8.37 4.43 1.17 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 58 H 8.39 5.09 0.00 3.28 3.19 0.00 5.59 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 8.39 5.20 0.00 2.86 2.52 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 0.00 0.00 0.00 60 V 7.29 4.32 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.63 0.00 0.00 61 L 7.98 4.61 0.00 2.00 1.70 1.12 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 62 M 8.59 4.39 0.00 2.27 2.30 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.58 0.00 63 N 8.51 5.14 0.00 3.12 2.96 0.00 0.00 7.23 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 64 V 7.13 3.99 2.18 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 0.93 0.00 0.00 1.02 0.00 0.00 65 E 8.04 4.94 0.00 1.94 1.68 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 0.00 1.91 1.74 0.00 66 A 8.25 4.85 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 67 P 0.00 4.44 0.00 2.26 2.21 0.00 3.74 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 1.97 0.00 68 Q 8.85 4.04 0.00 2.25 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.99 0.00 0.00 0.00 0.00 0.00 2.45 2.34 0.00 69 E 8.09 4.19 0.00 1.97 2.02 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 2.30 2.34 0.00 70 V 8.51 4.28 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 0.83 0.00 0.00 1.09 0.00 0.00 71 I 7.54 4.02 1.79 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 1.31 1.20 0.76 0.00 0.00 72 D 7.65 4.28 0.00 2.96 2.67 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 73 E 8.38 3.88 0.00 2.22 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 2.35 2.38 0.00 74 L 8.04 3.72 0.00 1.65 1.60 0.96 0.58 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 75 E 7.87 3.82 0.00 2.49 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 2.24 2.38 0.00 76 T 8.07 4.41 4.19 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 1.16 0.00 0.00 77 T 7.99 4.34 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 1.23 0.00 0.00 78 F 8.00 4.23 0.00 3.43 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 79 R 8.32 4.09 0.00 1.70 2.01 0.00 3.39 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.54 0.00 80 F 7.37 4.22 0.00 3.34 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 81 N 8.24 4.26 0.00 2.71 2.77 0.00 0.00 7.43 8.15 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 82 D 8.43 4.69 0.00 2.74 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 83 A 7.78 4.90 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 84 V 7.60 4.77 2.24 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 0.94 0.00 0.00 1.37 0.00 0.00 85 I 8.24 4.73 2.01 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.88 1.00 0.00 0.00 86 R 7.35 3.44 0.00 2.00 2.03 0.00 3.09 0.00 0.00 3.35 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.69 0.00 87 S 8.30 4.72 0.00 3.67 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 88 M 7.76 4.65 0.00 1.91 1.81 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.38 0.00 89 V 7.31 4.45 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 0.57 0.00 0.00 0.76 0.00 0.00 90 M 7.75 4.83 0.00 2.06 2.07 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.43 0.00 91 R 8.12 4.95 0.00 1.86 2.20 0.00 3.24 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.72 0.00 92 T 10.75 3.06 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 0.99 0.00 0.00 93 K 10.17 3.77 0.00 1.90 1.95 0.00 1.73 0.00 0.00 1.71 0.00 0.00 3.04 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.51 1.39 7.81 94 H 8.37 3.57 0.00 3.08 3.63 0.00 5.89 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 95 A 7.85 4.08 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.76 4.48 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 0.76 0.00 0.00 0.97 0.00 0.00 97 T 8.28 4.64 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 98 E 9.02 4.79 0.00 2.16 2.05 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 2.07 2.06 0.00 99 A 8.34 3.93 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 0.00 100 S 7.89 4.03 0.00 4.26 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 *101 P 0.00 4.23 0.00 1.88 1.84 0.00 3.70 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 1.84 2.08 0.00 * Residues marked with a * may have inaccurate shift predictions.