NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 K 4.2678 8.2993 121.7852 55.9854 34.0818 174.7360 5 S 4.4669 7.4723 110.9631 55.2049 65.9559 171.9530 6 S 4.4010 9.0544 116.8430 56.9961 64.5865 173.4920 7 P 4.4975 0.0000 0.0000 62.6639 31.8738 177.7406 8 K 4.2583 9.6230 121.6272 58.3989 32.0641 179.5887 9 R 3.7451 8.3807 119.8065 59.3001 29.9064 176.4084 10 P 4.1059 0.0000 0.0000 65.7822 31.3025 178.2534 11 Y 3.9708 8.0652 115.0656 61.0075 37.8225 178.2995 12 L 4.2996 8.1509 119.8300 57.5579 41.6802 179.2689 13 L 4.3174 8.3923 120.8691 58.4794 42.0567 179.3549 14 R 4.0039 8.2364 117.7941 58.9504 29.9498 178.8848 15 A 4.0904 8.3618 120.6903 55.7032 18.4568 179.4317 16 Y 4.0576 8.6681 115.3293 61.0786 37.8361 178.0420 17 Y 4.0962 8.6412 120.8632 60.9594 38.8796 178.0076 18 D 4.3807 8.5811 119.8395 57.0484 40.8086 178.5558 19 W 4.0450 8.4167 128.8690 60.3375 30.6250 177.9608 20 L 3.6896 8.5118 119.2812 57.9105 41.1860 179.7940 21 V 3.3344 7.5973 118.1125 65.9529 31.1780 177.7241 22 D 4.3287 8.0612 117.8187 56.2103 40.5863 177.3165 23 N 4.2173 6.7136 115.0741 51.6809 38.7776 174.7546 24 S 3.5481 7.1419 114.6264 59.6473 60.9809 171.9953 25 F 5.2314 7.6138 117.3118 56.4300 41.3271 176.1069 26 T 4.3328 9.0027 118.6290 61.9094 69.7932 172.6174 27 P 4.8442 0.0000 0.0000 62.6003 32.7338 174.8839 28 Y 5.1226 8.9347 123.2459 56.0454 40.5165 174.4064 29 L 5.0235 9.0761 126.6817 53.3628 44.8182 174.9256 30 V 4.7683 8.9114 126.5609 61.4188 33.4775 174.4522 31 V 4.7789 8.8527 128.1378 61.0998 34.7668 174.1107 32 D 5.0629 9.0116 127.7448 53.1352 41.0351 176.7154 33 A 4.2696 8.9410 130.0589 54.0552 18.5786 178.1523 34 T 4.2343 8.2427 105.2482 62.4322 69.5288 174.8990 35 Y 4.0511 7.7786 124.7689 56.9314 39.4045 174.6943 36 L 3.8746 7.4945 128.4858 56.6955 42.4476 177.2038 37 G 4.0870 8.9519 114.6415 44.9739 0.0000 173.4825 38 V 3.9474 7.4224 120.0609 63.0200 32.3797 175.1151 39 N 4.9436 9.5658 126.8884 52.0127 40.7518 173.1604 40 V 4.6949 8.0023 117.4976 58.5806 36.8624 173.7256 41 P 4.1995 0.0000 0.0000 62.4913 30.8332 178.0118 42 V 3.6259 8.3236 118.7152 64.0823 31.6088 178.2101 43 E 3.9724 7.8203 115.5170 57.8025 29.4816 176.6741 44 Y 4.7177 7.5007 116.1590 57.6953 38.7952 175.6996 45 V 4.1451 7.4200 120.7788 62.1325 32.4715 175.4561 46 K 4.5520 8.9516 125.7326 55.9042 35.0485 176.2324 47 D 4.4546 9.9611 123.4339 55.4340 38.6341 174.7845 48 G 3.9971 8.5035 104.6136 45.6248 0.0000 173.3747 49 Q 5.2388 8.1684 117.9501 54.0703 33.5134 174.0828 50 I 4.9326 8.6971 120.0848 59.5245 41.9692 173.6960 51 V 4.8662 8.5319 128.2120 61.2007 33.3015 174.5360 52 L 4.7012 8.8549 127.7541 52.7752 45.1230 175.1427 53 N 4.6851 8.3786 121.7636 52.6445 39.3230 174.0786 54 L 4.4451 8.6870 126.8335 54.4150 42.4415 177.4060 55 S 4.2999 8.7484 115.0945 57.8791 63.6298 175.2127 56 A 4.1148 8.5007 124.5670 55.2859 18.2768 179.4787 57 S 4.1816 8.0639 108.9001 60.4025 63.4113 174.6510 58 A 4.5006 7.6274 121.8790 51.8980 19.2631 176.2633 59 T 4.9330 7.5047 104.1951 59.5278 72.0608 173.5968 60 G 4.1841 8.8359 110.3980 43.9759 0.0000 172.7198 61 N 4.2822 8.9060 118.5343 53.8140 36.2946 174.7039 62 L 4.4569 7.9528 118.8196 55.4001 43.3227 176.2072 63 Q 4.5252 9.4690 125.3234 54.2171 32.1157 174.6869 64 L 5.1189 8.4730 124.5317 52.9816 41.7076 176.1112 65 T 4.1465 8.0283 114.0574 59.5770 70.8329 175.8076 66 N 4.2751 8.2602 118.1797 55.7759 38.5722 176.2032 67 D 4.6976 7.4505 116.1329 55.1527 42.1535 175.3962 68 F 4.7649 6.9397 112.7580 56.3223 41.9186 172.7462 69 I 5.1524 8.5549 119.8718 59.6196 40.0460 174.9646 70 Q 5.0969 8.9948 127.1733 54.5802 33.0324 173.4623 71 F 5.3277 7.9960 118.6829 56.7239 41.4876 171.9481 72 N 5.5493 8.8714 116.4880 51.5716 40.2486 173.3619 73 A 4.5941 9.0164 120.7124 51.4308 23.5224 175.0235 74 R 5.0707 8.3060 118.0043 54.6843 31.9434 176.4708 75 F 4.3373 9.1910 122.1825 56.2403 41.2975 175.6723 76 K 3.6979 9.5825 127.7142 57.5782 29.3530 175.1519 77 G 3.9246 8.2230 98.3734 46.3362 0.0000 173.7685 78 V 4.4458 7.5786 118.7267 60.8552 35.0465 173.9831 79 S 4.8962 8.8808 123.3811 58.5613 63.1005 173.2495 80 R 4.8656 9.4581 124.9095 54.6587 34.8281 173.5954 81 E 4.9997 8.7711 120.4285 54.7077 31.9144 175.3921 82 L 4.9222 8.7277 123.6120 53.0628 45.5159 175.1165 83 Y 4.8336 8.6885 122.6705 56.1881 42.2489 173.8684 84 I 4.5704 8.3917 128.1034 57.9093 40.0601 174.3510 85 P 4.8711 0.0000 0.0000 61.8171 33.1949 180.1392 *87 G 2.7222 9.1447 113.6340 45.8496 0.0000 172.8059 88 A 3.8171 7.1289 120.5927 52.8779 19.8157 177.0650 89 A 4.2810 7.4589 117.7256 51.8697 18.2027 177.1225 90 L 4.5816 8.7688 122.9882 57.0208 43.3150 176.8221 91 A 3.9394 7.7062 117.4693 51.2965 22.8288 175.0355 92 I 5.2137 7.9658 118.9870 59.9821 41.9962 173.4747 93 Y 5.2992 8.6535 125.7076 55.8905 42.3616 173.1185 94 A 4.5942 9.0183 122.1493 51.2605 19.1328 178.3591 95 R 3.4760 8.2750 124.4198 59.6890 29.9837 177.8406 96 E 4.0263 8.1482 117.1743 58.9022 29.6759 177.3715 97 N 4.7487 7.4062 111.3905 51.5021 38.6953 175.7532 98 G 3.8055 8.7669 107.7414 45.5631 0.0000 173.7673 99 D 4.5369 7.6815 120.2381 53.8172 42.6160 174.9432 100 G 4.4815 8.0483 115.4297 46.1629 0.0000 171.1435 101 V 3.6395 7.5888 123.6252 60.9114 33.9885 172.8128 *103 F 4.8384 8.4643 117.3375 57.4789 40.0228 174.5502 104 E 4.3602 8.7108 123.5354 55.0894 30.2654 175.1195 105 P 4.5522 0.0000 0.0000 62.8728 32.2647 175.8973 106 E 4.7221 8.5771 120.0555 53.8622 33.2894 176.0688 107 E 3.9205 9.1150 124.1063 59.9207 29.5994 180.0099 108 I 4.1998 7.5162 113.0969 63.4470 37.1946 177.3027 109 Y 4.7005 7.5622 117.7848 60.5784 37.9109 176.8125 110 D 4.6986 8.1432 118.3196 55.9824 41.2675 177.5602 111 E 4.4357 8.0167 118.5452 57.7487 29.9101 176.7552 112 L 4.7519 7.7674 117.6545 54.0677 42.4623 175.4137 113 N 4.6977 7.6006 116.9699 51.9968 42.4666 174.3105 114 I 4.1536 7.7485 119.4585 61.4443 38.2152 175.5960 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 4 K 8.30 4.27 0.00 1.72 1.89 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.43 7.81 5 S 7.47 4.47 0.00 4.00 3.74 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 6 S 9.05 4.40 0.00 4.05 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 7 P 0.00 4.50 0.00 2.08 1.63 0.00 3.68 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 1.82 1.81 0.00 8 K 9.62 4.26 0.00 1.82 1.91 0.00 1.73 0.00 0.00 1.58 0.00 0.00 2.86 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.39 1.43 7.81 9 R 8.38 3.75 0.00 2.16 2.07 0.00 2.52 0.00 0.00 2.70 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.70 0.00 10 P 0.00 4.11 0.00 2.01 1.88 0.00 3.98 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.22 0.00 11 Y 8.07 3.97 0.00 3.25 3.09 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 12 L 8.15 4.30 0.00 2.09 2.09 1.10 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 13 L 8.39 4.32 0.00 1.46 1.76 0.92 1.16 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 14 R 8.24 4.00 0.00 1.92 1.99 0.00 3.09 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.69 0.00 15 A 8.36 4.09 1.52 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 0.00 0.00 16 Y 8.67 4.06 0.00 3.39 3.27 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 8.64 4.10 0.00 3.32 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 18 D 8.58 4.38 0.00 2.99 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 19 W 8.42 4.04 0.00 3.33 3.35 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 20 L 8.51 3.69 0.00 1.84 1.67 1.14 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 21 V 7.60 3.33 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 0.91 0.00 0.00 0.38 0.00 0.00 22 D 8.06 4.33 0.00 2.64 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 23 N 6.71 4.22 0.00 1.46 1.42 0.00 0.00 7.00 8.84 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 24 S 7.14 3.55 0.00 3.74 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 F 7.61 5.23 0.00 2.85 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 26 T 9.00 4.33 4.06 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 1.30 0.00 0.00 27 P 0.00 4.84 0.00 2.13 1.96 0.00 3.51 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.83 0.00 28 Y 8.93 5.12 0.00 1.93 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 0.00 0.00 0.00 0.00 29 L 9.08 5.02 0.00 1.76 1.53 1.10 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 30 V 8.91 4.77 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 nan 0.00 0.00 31 V 8.85 4.78 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 0.95 0.00 0.00 0.97 0.00 0.00 32 D 9.01 5.06 0.00 2.87 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 33 A 8.94 4.27 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 34 T 8.24 4.23 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 1.28 0.00 0.00 35 Y 7.78 4.05 0.00 3.13 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 36 L 7.49 3.87 0.00 1.37 1.22 0.87 1.06 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 37 G 8.95 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 0.00 0.00 0.00 0.00 38 V 7.42 3.95 2.26 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 0.77 0.00 0.00 1.11 0.00 0.00 39 N 9.57 4.94 0.00 2.80 2.72 0.00 0.00 6.58 7.32 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 40 V 8.00 4.69 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 0.78 0.00 0.00 0.93 0.00 0.00 41 P 0.00 4.20 0.00 2.03 1.79 0.00 3.34 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 0.76 1.74 0.00 42 V 8.32 3.63 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 0.79 0.00 0.00 0.84 0.00 0.00 43 E 7.82 3.97 0.00 1.67 1.79 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 1.47 1.57 0.00 44 Y 7.50 4.72 0.00 2.94 3.03 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 45 V 7.42 4.15 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 0.87 0.00 0.00 0.94 0.00 0.00 46 K 8.95 4.55 0.00 1.79 1.68 0.00 1.93 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.39 1.60 7.81 47 D 9.96 4.45 0.00 2.79 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 48 G 8.50 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 0.00 0.00 0.00 49 Q 8.17 5.24 0.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.71 0.00 0.00 0.00 0.00 0.00 2.30 2.30 0.00 50 I 8.70 4.93 1.94 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 1.22 1.79 0.97 0.00 0.00 51 V 8.53 4.87 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 0.79 0.00 0.00 1.06 0.00 0.00 52 L 8.85 4.70 0.00 1.62 1.64 1.15 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 53 N 8.38 4.69 0.00 2.46 2.55 0.00 0.00 7.00 7.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.69 4.45 0.00 1.71 1.73 0.94 0.38 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 55 S 8.75 4.30 0.00 3.95 4.06 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 56 A 8.50 4.11 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 57 S 8.06 4.18 0.00 3.97 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 58 A 7.63 4.50 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 59 T 7.50 4.93 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 0.66 0.00 0.00 60 G 8.84 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 0.00 0.00 0.00 0.00 61 N 8.91 4.28 0.00 2.92 2.93 0.00 0.00 6.94 7.85 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 62 L 7.95 4.46 0.00 1.60 1.55 0.82 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 63 Q 9.47 4.53 0.00 2.13 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.58 0.00 0.00 0.00 0.00 0.00 2.32 2.59 0.00 64 L 8.47 5.12 0.00 1.28 1.38 0.24 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 65 T 8.03 4.15 3.82 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 0.80 0.00 0.00 66 N 8.26 4.28 0.00 2.63 2.88 0.00 0.00 6.81 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 67 D 7.45 4.70 0.00 2.73 2.91 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 68 F 6.94 4.76 0.00 2.64 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 69 I 8.55 5.15 1.90 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 1.05 0.56 1.09 0.00 0.00 70 Q 8.99 5.10 0.00 2.29 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.72 0.00 0.00 0.00 0.00 0.00 2.33 2.56 0.00 71 F 8.00 5.33 0.00 3.34 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 72 N 8.87 5.55 0.00 2.90 2.99 0.00 0.00 7.07 7.17 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 73 A 9.02 4.59 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 74 R 8.31 5.07 0.00 1.63 1.84 0.00 3.14 0.00 0.00 3.23 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.64 0.00 75 F 9.19 4.34 0.00 3.07 2.72 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 0.00 0.00 0.00 76 K 9.58 3.70 0.00 2.03 1.94 0.00 2.15 0.00 0.00 1.84 0.00 0.00 3.04 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.43 1.51 7.81 77 G 8.22 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 78 V 7.58 4.45 2.36 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 0.90 0.00 0.00 1.06 0.00 0.00 79 S 8.88 4.90 0.00 3.97 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 80 R 9.46 4.87 0.00 1.92 1.75 0.00 3.35 0.00 0.00 3.23 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.78 0.00 81 E 8.77 5.00 0.00 1.81 1.80 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 2.20 2.31 0.00 82 L 8.73 4.92 0.00 0.42 1.14 0.85 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 83 Y 8.69 4.83 0.00 2.92 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 84 I 8.39 4.57 1.80 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.51 0.82 0.00 0.00 85 P 0.00 4.87 0.00 2.15 1.81 0.00 3.63 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.34 0.00 *87 G 9.14 2.72 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 0.00 0.00 0.00 0.00 0.00 0.00 88 A 7.13 3.82 1.18 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 0.00 0.00 89 A 7.46 4.28 1.09 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 0.00 0.00 90 L 8.77 4.58 0.00 1.59 1.77 0.98 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 91 A 7.71 3.94 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 I 7.97 5.21 2.08 0.00 0.00 1.16 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 1.60 0.99 0.00 0.00 93 Y 8.65 5.30 0.00 3.33 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.02 4.59 0.99 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 95 R 8.27 3.48 0.00 0.67 1.45 0.00 3.06 0.00 0.00 3.09 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.92 0.00 96 E 8.15 4.03 0.00 1.60 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 0.00 2.35 2.31 0.00 97 N 7.41 4.75 0.00 2.73 2.79 0.00 0.00 6.21 7.50 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 98 G 8.77 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 0.00 0.00 0.00 99 D 7.68 4.54 0.00 2.96 2.80 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 0.00 100 G 8.05 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.59 3.64 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 -0.61 0.00 0.00 0.57 0.00 0.00 *103 F 8.46 4.84 0.00 3.11 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 0.00 104 E 8.71 4.36 0.00 2.04 1.93 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 2.34 2.38 0.00 105 P 0.00 4.55 0.00 2.10 2.06 0.00 3.67 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 2.07 2.17 0.00 106 E 8.58 4.72 0.00 2.02 1.61 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 2.30 2.55 0.00 107 E 9.11 3.92 0.00 1.96 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 2.42 2.41 0.00 108 I 7.52 4.20 1.76 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 1.59 0.81 0.00 0.00 109 Y 7.56 4.70 0.00 3.23 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 0.00 110 D 8.14 4.70 0.00 2.87 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 E 8.02 4.44 0.00 2.16 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 0.00 2.36 2.68 0.00 112 L 7.77 4.75 0.00 1.95 1.88 1.13 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 113 N 7.60 4.70 0.00 2.16 2.52 0.00 0.00 6.81 8.33 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 0.00 114 I 7.75 4.15 1.80 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 1.23 0.70 0.88 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.