NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 H 5.0837 8.2032 120.4701 55.3026 31.7380 171.7489 3 F 5.1491 8.0060 117.1489 54.4208 40.5203 173.3183 4 S 4.7885 9.9375 118.1096 57.2573 67.4342 172.9266 5 I 4.9333 8.7884 121.5311 59.6552 37.9981 174.0427 6 P 4.3092 0.0000 0.0000 65.2122 31.6253 177.4117 7 E 4.7608 7.9634 112.1603 54.2459 32.8473 175.7748 8 T 4.7674 7.7416 104.9356 61.4951 71.6943 172.2720 9 E 4.2789 7.6513 122.1636 56.5935 33.5943 173.5661 10 S 4.5222 8.6497 113.2280 58.9690 67.4249 173.3267 11 R 3.1010 8.4238 121.9065 56.4944 28.8910 175.0470 *19 A 4.1183 8.3823 126.7920 52.2590 19.4788 174.6187 20 Y 4.8572 7.6279 119.3468 56.4881 41.5529 173.2294 21 V 4.2854 8.6073 119.4456 61.5513 33.0139 174.6017 22 A 5.2900 8.2839 127.5737 50.4133 23.0806 174.3234 23 Y 4.5325 9.1468 116.4742 56.3767 41.5716 174.9745 24 N 4.9253 8.5698 121.6455 51.9969 39.0496 174.7272 25 I 4.2979 8.7754 126.3911 61.3760 38.7116 174.8906 26 H 5.7716 9.6343 125.0897 53.3478 31.1677 173.9839 27 V 4.1716 8.4883 123.6479 60.4914 32.9914 176.0684 28 N 4.0392 9.7547 125.5550 54.2836 36.3733 175.8223 29 G 3.9956 8.0750 102.3366 45.7279 0.0000 172.9911 30 V 4.5041 7.2947 119.2309 58.9556 33.7594 175.2361 31 L 3.9677 8.5054 123.1239 56.2178 42.3050 175.5546 32 H 4.8343 8.9545 122.5120 57.3502 32.6887 172.6338 33 C 4.6725 7.5534 109.5261 57.5333 32.3483 172.2784 34 R 5.1987 8.6609 120.1401 54.8587 32.0401 175.0387 35 V 5.0111 8.8949 118.2657 60.0727 36.8346 174.2522 36 R 5.1409 8.8117 119.2087 54.9624 32.0172 176.6080 37 Y 4.0954 9.1782 120.6256 61.2182 38.6102 178.5804 38 S 4.0704 8.3766 114.3178 61.6646 62.7940 176.4220 39 Q 4.0402 8.0763 121.6528 58.7092 28.4561 178.4292 40 L 3.8320 7.7713 119.6665 57.3228 41.7905 178.9394 41 L 2.8677 7.8968 120.8677 57.6648 41.8766 179.0795 42 G 3.5836 8.0658 105.9480 47.7744 0.0000 175.1262 43 L 3.6825 7.5390 123.0835 58.0406 41.9394 178.5143 44 H 4.0524 8.3563 118.3560 59.2353 29.4947 177.0940 45 E 3.7996 7.9692 120.3670 59.3427 29.1347 178.9583 46 Q 3.9173 7.9317 117.1922 59.0976 28.7704 178.9938 47 L 4.3517 7.5430 119.1146 57.4927 42.1386 178.9819 48 R 3.9781 8.0163 118.9788 58.2997 30.4793 176.8591 49 K 4.1538 7.6184 119.6763 57.3686 32.8520 176.3223 50 E 3.9866 8.9329 125.1776 56.0541 29.3906 174.7188 51 Y 4.6641 7.7731 112.3997 56.5062 40.3941 176.8051 52 G 4.0421 8.5823 104.7555 45.4424 0.0000 173.5536 53 A 4.1045 8.4732 123.3551 54.7405 18.7843 178.2510 54 N 4.5635 7.8663 111.9785 54.7938 39.2768 173.9899 55 V 3.9816 8.6120 121.9135 61.8563 30.7007 172.4715 56 L 4.0952 7.0310 118.6383 53.2296 41.9340 175.1812 57 P 4.4433 0.0000 0.0000 62.1850 32.0169 175.6478 58 A 4.3250 8.4066 122.5195 51.9346 19.0418 176.6657 59 F 4.3660 8.3722 124.0285 55.1018 41.2817 173.7335 60 P 4.2027 0.0000 0.0000 62.1369 31.6780 174.6322 61 P 4.5772 0.0000 0.0000 61.9420 32.0198 176.5882 62 K 4.2013 8.4968 119.8412 56.5697 32.6630 176.5326 63 K 4.6856 8.1143 118.9807 54.8916 35.0705 176.3811 64 L 4.3520 8.3060 118.8002 54.5932 42.9530 176.3613 65 F 4.9527 7.5837 115.6055 54.9716 42.7884 174.3544 66 S 4.2892 8.7200 118.2316 59.1041 63.1232 174.0130 67 L 5.4257 8.0247 120.8248 52.6756 42.7092 177.6181 68 T 3.9323 8.7143 120.4864 63.3705 70.2757 172.8200 69 P 4.1931 0.0000 0.0000 66.0381 31.3571 178.5954 70 A 4.0364 8.0766 118.5956 55.3958 18.1302 179.2628 71 E 3.8658 8.0411 116.3184 59.4776 29.7203 179.0779 72 V 3.6056 8.1898 118.4930 66.4230 31.6626 177.4207 73 E 3.9592 8.6545 118.9093 59.6148 29.4481 178.7858 74 Q 3.9630 8.3327 119.5884 59.2466 29.2901 178.1550 75 R 4.0340 8.7827 119.8214 58.7774 29.9036 178.5902 76 R 4.0054 8.0701 118.9516 59.6334 30.2059 177.9489 77 E 3.9774 8.0276 117.9862 59.9233 29.6396 179.6562 78 Q 4.1301 8.0607 117.6252 58.6606 28.6640 178.6108 79 L 3.9211 7.7908 120.0245 57.2579 41.7525 178.7099 80 E 4.0151 8.5583 122.0725 60.1113 29.6265 179.6799 81 K 4.2751 8.4885 125.2382 59.2583 31.7249 180.4732 82 Y 4.1876 7.8499 120.0293 61.0026 38.7717 177.8716 83 M 3.8658 8.3117 119.7201 58.5742 31.6698 178.8703 84 Q 4.0362 7.9363 117.2330 58.9900 28.6987 178.7160 85 A 3.9770 7.7298 120.5723 55.0040 18.6990 179.6251 86 V 3.2583 7.3873 116.7687 65.9089 31.3275 178.3609 87 R 3.9227 7.7781 119.6380 59.7079 29.9813 178.5692 88 Q 4.3061 7.7733 119.3599 57.7435 28.5030 179.8473 89 D 4.5766 7.3510 119.2209 53.7109 40.5369 174.5946 90 P 4.2348 0.0000 0.0000 65.7967 31.6090 178.3923 91 L 4.1395 7.8473 118.2341 57.8065 42.4296 178.0042 92 L 3.7820 7.9308 118.1700 57.2304 41.9496 179.1642 93 G 3.5850 8.4316 107.6181 47.9481 0.0000 174.1227 94 S 4.8308 7.2528 112.2182 57.8606 63.5665 175.1152 95 S 4.4405 8.1332 117.7189 58.4906 64.7091 174.8195 96 E 3.9935 8.7937 124.2069 59.8871 29.5183 179.3604 97 T 4.2423 7.9915 110.7012 64.0896 68.7610 176.0885 98 F 4.3008 9.0502 123.9195 61.3641 39.4773 176.8628 99 N 4.3208 8.2968 115.9252 56.4019 38.1269 177.5982 100 S 4.1331 8.6998 116.0314 61.3374 62.9419 176.3594 101 F 4.1176 7.9525 124.3513 60.9542 39.1330 177.0189 102 L 3.8528 7.9762 118.6218 57.9193 41.3652 179.4470 103 R 3.8507 8.1585 118.1098 59.3507 29.8339 178.7546 104 R 3.7639 7.9610 117.2520 59.7063 30.4143 178.0748 105 A 3.8991 7.6520 120.2060 54.9343 18.2442 179.4336 106 Q 3.9652 7.9945 119.4328 58.8359 29.0195 178.0982 107 Q 4.0487 8.0411 118.6656 58.0858 29.0976 176.7532 108 E 4.2437 7.6337 118.2084 57.4154 29.9982 176.2483 109 A 4.2562 7.6070 121.4087 53.0042 18.2667 177.0621 110 H 4.3090 8.2677 122.5016 58.0217 29.0434 174.9713 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 2 H 8.20 5.08 0.00 3.21 3.32 0.00 5.68 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 3 F 8.01 5.15 0.00 3.11 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 4 S 9.94 4.79 0.00 3.93 3.97 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 0.00 0.00 0.00 5 I 8.79 4.93 2.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.78 1.18 0.00 0.00 6 P 0.00 4.31 0.00 2.06 2.09 0.00 4.01 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 1.93 2.10 0.00 7 E 7.96 4.76 0.00 1.86 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 2.21 1.82 0.00 8 T 7.74 4.77 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 1.12 0.00 0.00 9 E 7.65 4.28 0.00 2.01 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.24 0.00 10 S 8.65 4.52 0.00 3.63 3.61 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 11 R 8.42 3.10 0.00 1.77 1.78 0.00 3.30 0.00 0.00 3.20 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.62 0.00 *19 A 8.38 4.12 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 20 Y 7.63 4.86 0.00 3.15 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 21 V 8.61 4.29 2.16 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 0.32 0.00 0.00 0.91 0.00 0.00 22 A 8.28 5.29 1.33 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 0.00 0.00 0.00 23 Y 9.15 4.53 0.00 3.03 2.95 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 24 N 8.57 4.93 0.00 2.73 2.80 0.00 0.00 7.11 7.33 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 25 I 8.78 4.30 2.04 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.75 1.21 0.00 0.00 26 H 9.63 5.77 0.00 3.19 3.25 0.00 5.81 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.49 4.17 1.75 0.00 0.00 0.00 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 0.62 0.00 0.00 28 N 9.75 4.04 0.00 2.82 2.85 0.00 0.00 6.48 7.51 0.00 0.00 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 8.08 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 30 V 7.29 4.50 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 0.81 0.00 0.00 0.96 0.00 0.00 31 L 8.51 3.97 0.00 1.65 1.63 0.94 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 32 H 8.95 4.83 0.00 3.25 3.45 0.00 5.67 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 33 C 7.55 4.67 0.00 3.02 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 34 R 8.66 5.20 0.00 1.84 1.88 0.00 3.26 0.00 0.00 3.33 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.87 0.00 35 V 8.89 5.01 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 0.79 0.00 0.00 1.13 0.00 0.00 36 R 8.81 5.14 0.00 2.03 2.18 0.00 2.24 0.00 0.00 2.88 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.56 0.00 37 Y 9.18 4.10 0.00 3.12 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 38 S 8.38 4.07 0.00 4.08 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 0.00 39 Q 8.08 4.04 0.00 2.47 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.85 0.00 0.00 0.00 0.00 0.00 2.46 2.43 0.00 40 L 7.77 3.83 0.00 1.83 1.87 0.94 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 41 L 7.90 2.87 0.00 1.14 1.49 0.63 0.92 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 42 G 8.07 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.54 3.68 0.00 0.97 1.37 0.69 0.46 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 44 H 8.36 4.05 0.00 2.45 2.52 0.00 5.83 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 E 7.97 3.80 0.00 2.06 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 2.21 2.26 0.00 46 Q 7.93 3.92 0.00 2.18 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.99 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 47 L 7.54 4.35 0.00 1.82 1.78 0.93 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.02 3.98 0.00 1.66 1.81 0.00 3.22 0.00 0.00 3.07 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.74 0.00 49 K 7.62 4.15 0.00 1.78 1.59 0.00 1.66 0.00 0.00 1.51 0.00 0.00 2.79 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.38 1.47 7.81 50 E 8.93 3.99 0.00 1.93 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 1.47 1.55 0.00 51 Y 7.77 4.66 0.00 3.17 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 52 G 8.58 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 0.00 0.00 0.00 53 A 8.47 4.10 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 54 N 7.87 4.56 0.00 2.74 2.79 0.00 0.00 7.06 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 55 V 8.61 3.98 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 0.63 0.00 0.00 0.86 0.00 0.00 56 L 7.03 4.10 0.00 1.99 1.77 0.90 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 57 P 0.00 4.44 0.00 2.13 2.00 0.00 3.61 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 1.64 1.94 0.00 58 A 8.41 4.32 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 59 F 8.37 4.37 0.00 2.25 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.20 0.00 1.83 1.77 0.00 2.20 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 1.46 1.78 0.00 61 P 0.00 4.58 0.00 2.03 2.00 0.00 3.61 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 2.00 2.09 0.00 62 K 8.50 4.20 0.00 1.78 1.79 0.00 1.73 0.00 0.00 1.78 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.71 1.62 7.81 63 K 8.11 4.69 0.00 1.62 1.67 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.89 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.18 1.25 7.81 64 L 8.31 4.35 0.00 1.07 1.11 0.83 0.65 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 65 F 7.58 4.95 0.00 2.95 2.90 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 66 S 8.72 4.29 0.00 3.92 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 67 L 8.02 5.43 0.00 1.62 1.62 0.95 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 68 T 8.71 3.93 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 1.25 0.00 0.00 69 P 0.00 4.19 0.00 2.14 2.12 0.00 3.61 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 2.11 2.17 0.00 70 A 8.08 4.04 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 71 E 8.04 3.87 0.00 2.22 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 2.40 2.36 0.00 72 V 8.19 3.61 2.25 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 0.98 0.00 0.00 0.96 0.00 0.00 73 E 8.65 3.96 0.00 2.08 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 0.00 2.33 2.40 0.00 74 Q 8.33 3.96 0.00 2.25 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.57 0.00 0.00 0.00 0.00 0.00 2.55 2.36 0.00 75 R 8.78 4.03 0.00 1.81 2.20 0.00 3.13 0.00 0.00 2.98 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.48 0.00 76 R 8.07 4.01 0.00 2.26 2.23 0.00 3.47 0.00 0.00 3.25 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.92 0.00 77 E 8.03 3.98 0.00 2.28 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 2.36 2.40 0.00 78 Q 8.06 4.13 0.00 2.01 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.82 0.00 0.00 0.00 0.00 0.00 2.34 2.56 0.00 79 L 7.79 3.92 0.00 1.56 1.57 0.35 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 80 E 8.56 4.02 0.00 2.25 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 0.00 2.38 2.50 0.00 81 K 8.49 4.28 0.00 1.76 1.81 0.00 1.85 0.00 0.00 1.67 0.00 0.00 2.84 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.38 1.19 7.81 82 Y 7.85 4.19 0.00 3.11 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 83 M 8.31 3.87 0.00 1.58 1.98 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.97 0.00 84 Q 7.94 4.04 0.00 2.30 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.80 0.00 0.00 0.00 0.00 0.00 2.61 2.64 0.00 85 A 7.73 3.98 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 86 V 7.39 3.26 1.48 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 -0.11 0.00 0.00 0.20 0.00 0.00 87 R 7.78 3.92 0.00 2.42 2.27 0.00 3.42 0.00 0.00 3.26 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.52 0.00 88 Q 7.77 4.31 0.00 2.21 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.64 0.00 0.00 0.00 0.00 0.00 2.30 2.23 0.00 89 D 7.35 4.58 0.00 2.76 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 90 P 0.00 4.23 0.00 2.16 2.08 0.00 3.57 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 91 L 7.85 4.14 0.00 1.51 1.65 0.94 1.08 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 92 L 7.93 3.78 0.00 1.53 1.24 0.66 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 93 G 8.43 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.25 4.83 0.00 4.15 3.97 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 0.00 0.00 0.00 95 S 8.13 4.44 0.00 4.29 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 96 E 8.79 3.99 0.00 2.12 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 2.43 2.42 0.00 97 T 7.99 4.24 4.32 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 1.32 0.00 0.00 98 F 9.05 4.30 0.00 3.07 3.16 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 99 N 8.30 4.32 0.00 2.99 2.92 0.00 0.00 6.89 8.63 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 0.00 100 S 8.70 4.13 0.00 4.03 4.16 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 0.00 101 F 7.95 4.12 0.00 3.13 3.23 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 0.00 102 L 7.98 3.85 0.00 1.82 1.72 1.12 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 103 R 8.16 3.85 0.00 1.94 1.96 0.00 3.15 0.00 0.00 3.10 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.91 0.00 104 R 7.96 3.76 0.00 1.74 1.79 0.00 3.26 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 105 A 7.65 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 Q 7.99 3.97 0.00 1.91 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.77 0.00 0.00 0.00 0.00 0.00 2.25 2.15 0.00 107 Q 8.04 4.05 0.00 2.02 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.66 0.00 0.00 0.00 0.00 0.00 2.32 2.32 0.00 108 E 7.63 4.24 0.00 2.16 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 0.00 2.23 2.31 0.00 109 A 7.61 4.26 1.26 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 0.00 0.00 110 H 8.27 4.31 0.00 3.27 3.24 0.00 5.74 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.