NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 H 4.7672 8.4444 120.3955 56.0519 29.9269 172.0537 -1 H 4.3409 8.6009 127.0866 54.1834 31.3242 172.7632 0 H 4.2930 7.6648 123.8998 55.2214 31.6700 174.7012 0 S 4.0330 7.5548 121.3998 58.5214 66.4700 175.2012 3 E 3.8899 7.3607 122.8736 59.2801 29.2825 178.4310 4 A 3.9212 7.7608 120.5078 54.9858 18.5905 179.1554 5 K 3.3475 7.7965 117.6233 59.6957 32.0394 178.5981 6 E 3.6506 7.7383 118.1612 59.1262 29.1569 178.9642 7 L 3.8458 7.6677 119.6229 57.9615 42.2028 178.7190 8 I 3.8733 7.4667 118.9446 64.2134 37.4356 177.8148 9 K 3.4272 7.6364 120.3475 59.1110 31.7053 180.0693 10 K 3.7796 7.7717 116.8724 56.8965 31.9102 178.7293 *12 C 4.5159 8.0685 118.6910 60.1137 30.1658 176.0623 13 D 4.3187 7.9668 118.0030 57.2737 40.7617 178.3430 14 L 4.0718 8.1246 120.9551 58.0638 42.1666 178.4671 15 Q 4.0137 8.1512 118.9916 59.5932 28.8277 178.0534 16 N 4.6691 8.3906 117.0439 55.5354 38.6566 176.9200 17 S 4.9110 7.6816 118.3000 58.7736 63.8262 178.6351 18 N 5.0300 7.8919 122.2812 52.8564 40.2366 175.2192 19 E 4.0484 8.8255 126.4949 61.1849 29.7629 175.3386 20 E 4.1804 8.1631 119.3235 59.2727 29.6217 178.8014 21 I 3.7522 8.0062 118.9436 64.3849 37.3180 178.0000 22 Q 4.4956 8.0535 120.2763 58.3783 28.3623 178.9238 23 K 4.0345 7.7581 118.9300 59.3871 32.2636 179.2808 24 E 4.1152 7.8844 116.2542 55.6925 29.7394 176.5989 *26 A 4.2873 7.4585 120.5240 53.2446 19.6010 177.9621 27 G 4.1561 9.6379 108.6636 44.6556 0.0000 173.5707 28 W 5.3625 8.0113 129.2440 55.5080 34.3725 173.7082 29 S 4.5462 7.8873 119.9747 56.0621 65.8037 173.3042 30 G 3.3021 7.4037 107.7611 46.3214 0.0000 171.3851 31 V 4.9712 8.0616 119.1337 61.1644 35.0968 174.2097 32 V 4.1450 8.6960 128.1705 61.1693 33.3431 173.9488 33 Q 4.6847 8.2736 129.8837 54.9423 31.0245 173.7061 34 Y 4.8626 8.7604 123.6966 56.1340 41.2911 175.2217 35 K 4.6732 9.1586 122.0235 55.0097 35.5529 174.8566 36 L 5.2109 8.9174 126.1907 51.8185 42.7464 176.3760 37 D 4.5086 9.4922 127.1562 54.9236 38.2805 174.2843 38 G 3.5631 7.9972 106.7024 45.2488 0.0000 172.1198 39 Y 4.2907 7.6970 118.3074 57.4808 38.2527 173.7415 40 Y 5.6709 8.3845 123.2142 56.3882 40.7452 174.8616 41 F 5.6260 8.7494 117.8196 57.0333 41.8324 172.5138 42 Y 5.2600 8.7009 117.5142 55.5175 42.1827 173.8548 43 V 4.6463 8.6745 120.2131 61.2017 34.2696 174.1122 44 E 4.8178 8.9672 128.5574 55.8108 31.0100 174.8927 45 Y 4.9362 9.1787 123.3195 56.5462 40.0686 175.0304 46 K 4.9897 8.9549 123.8138 54.4410 34.8946 177.8107 47 S 4.4954 8.9697 116.5211 60.0338 63.2701 175.1026 48 D 4.5711 8.1202 119.5688 53.4883 39.2489 177.1013 49 G 4.1702 8.8930 108.1718 46.8656 0.0000 173.6158 50 T 4.6785 7.8290 110.5652 60.8161 71.4451 172.9268 51 C 5.2645 9.0256 116.3822 57.2838 33.5259 172.9717 52 E 4.5928 8.6850 119.1899 54.8350 32.7741 173.4684 53 F 4.7432 8.9064 129.8877 57.5748 40.4726 174.6674 54 K 4.4608 8.1291 125.1843 54.3582 35.7826 175.5868 55 E 4.3332 8.6322 123.2330 56.8190 30.3720 177.5368 56 G 4.1488 9.9302 108.1347 44.8526 0.0000 173.6224 57 V 4.5566 8.1413 122.5604 61.1677 33.8454 174.5907 58 H 3.9490 8.9422 128.2009 55.1061 30.1696 176.1098 59 S 4.1946 8.1305 120.8636 60.6237 63.4899 174.8653 60 S 4.6183 7.3479 113.3938 57.1300 63.5435 171.5311 61 P 4.3889 0.0000 0.0000 62.1109 32.8240 177.7064 62 T 4.2568 8.3233 116.3884 66.5011 68.7410 174.6838 63 F 5.0589 7.4050 113.6936 56.3047 41.6293 172.6715 64 T 4.8713 8.9297 115.6896 61.7055 72.0068 173.2772 65 V 4.6346 8.5478 126.5906 61.2973 33.5939 174.5321 66 V 4.8276 8.8647 128.7773 61.4292 33.3872 174.0713 67 A 5.2192 8.7698 128.9743 49.6570 23.3718 173.5350 68 P 4.7138 0.0000 0.0000 61.9368 32.2900 176.2859 69 P 4.4768 0.0000 0.0000 65.9308 31.1957 178.8028 70 D 4.3902 8.2032 117.3894 57.2264 40.8515 178.4085 71 F 4.1509 8.3367 120.8806 61.0045 39.4797 176.9381 72 W 3.7937 8.6726 128.1972 60.0380 30.5711 177.7251 73 L 3.8012 8.2672 120.5110 58.0741 41.4382 178.8868 74 A 4.0828 7.5256 121.7014 54.3997 18.2404 179.7693 75 V 3.2957 6.8935 118.0284 65.4701 31.2069 178.3377 76 L 3.8144 7.2449 117.5411 57.0497 41.4386 178.6412 77 K 4.3285 7.4888 115.6466 55.4742 32.2150 177.4206 78 G 3.8180 7.4447 106.9484 46.2808 0.0000 174.8449 79 Q 4.2086 8.0966 118.2533 56.4159 28.9135 175.2401 80 E 4.6555 7.4229 118.3506 54.6367 32.7872 172.7466 81 D 5.0200 8.5927 124.9264 52.0578 42.4818 175.3858 82 P 4.6747 0.0000 0.0000 65.2343 32.0327 178.6965 83 V 3.7854 8.2923 119.0543 65.8633 31.7719 177.0638 84 S 4.3227 8.2392 112.4775 61.2384 62.6849 175.5593 85 G 4.1050 8.9244 109.8365 48.7400 0.0000 173.2753 86 F 4.2079 8.0870 123.2405 58.0256 36.5160 174.8008 *89 G 3.6133 7.9400 114.0283 44.6460 0.0000 171.4720 90 K 3.9896 8.0769 119.5037 57.2397 32.3011 175.8540 91 Y 4.9461 6.9271 115.5997 56.4571 40.6809 172.9404 92 R 4.9605 9.1403 115.2493 54.6100 33.5409 174.2080 93 I 5.1638 8.4844 118.9791 59.6530 41.0870 174.6679 94 E 4.5880 9.2549 125.7965 54.7634 32.0033 174.5272 95 G 4.3037 8.5172 111.4514 44.3060 0.0000 173.0406 96 N 5.2746 8.6188 117.8116 51.5398 40.3808 176.7318 97 I 3.6203 7.7244 120.1894 61.4776 36.9244 177.9097 *99 E 4.1709 8.4308 121.0687 56.4522 31.5113 178.3630 100 A 4.0204 7.8677 120.3571 55.2682 18.4168 179.7547 101 Q 4.0348 8.4355 116.8089 58.7963 28.9029 178.6923 102 R 3.8828 7.9444 119.3943 59.3628 30.1261 178.2759 103 L 3.9766 8.0391 118.4743 57.9008 41.7100 179.3265 104 A 4.1135 8.1149 120.7066 55.2832 18.0659 179.9945 105 G 3.5676 7.8794 102.9735 47.6972 0.0000 176.0118 106 V 3.8151 7.7928 120.3091 66.0361 31.6589 178.0047 107 I 3.9447 8.2094 122.2178 65.1708 36.8985 178.8523 108 K 3.9528 8.0957 124.2677 60.0910 31.2621 181.5369 109 K 4.1334 7.6949 118.3455 58.4236 31.9272 178.4044 110 F 4.8197 7.8770 118.1983 56.7580 39.2999 176.3730 111 Q 4.0668 7.5315 119.0631 56.5552 27.8420 181.3290 112 G 3.9767 9.5696 113.0919 45.1170 0.0000 173.0598 113 K 4.1888 7.8905 123.9755 56.3304 33.2317 176.4216 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 8.44 4.77 0.00 3.12 3.36 0.00 5.71 0.00 0.00 0.00 0.00 6.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1 H 8.60 4.34 0.00 3.25 3.17 0.00 5.80 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 0 H 7.66 4.29 0.00 3.36 3.05 0.00 5.73 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 0 S 7.55 4.03 0.00 3.96 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 3 E 7.36 3.89 0.00 1.66 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 2.25 2.25 0.00 4 A 7.76 3.92 1.46 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 0.00 0.00 5 K 7.80 3.35 0.00 1.24 1.46 0.00 1.29 0.00 0.00 1.36 0.00 0.00 2.88 0.00 0.00 2.98 0.00 0.00 0.00 0.00 0.95 0.21 7.81 6 E 7.74 3.65 0.00 2.04 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 2.21 2.26 0.00 7 L 7.67 3.85 0.00 1.68 1.79 0.85 0.85 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 8 I 7.47 3.87 2.11 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.71 1.19 0.00 0.00 9 K 7.64 3.43 0.00 0.79 1.40 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 0.94 0.23 7.81 10 K 7.77 3.78 0.00 1.98 1.73 0.00 1.86 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.46 1.36 7.81 *12 C 8.07 4.52 0.00 3.17 3.05 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 13 D 7.97 4.32 0.00 2.81 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 14 L 8.12 4.07 0.00 1.78 1.66 0.92 0.84 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 15 Q 8.15 4.01 0.00 2.25 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.72 0.00 0.00 0.00 0.00 0.00 2.52 2.56 0.00 16 N 8.39 4.67 0.00 2.81 2.87 0.00 0.00 6.88 7.09 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 17 S 7.68 4.91 0.00 3.73 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 7.89 5.03 0.00 2.81 2.73 0.00 0.00 7.21 7.59 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 19 E 8.83 4.05 0.00 2.01 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 2.32 1.94 0.00 20 E 8.16 4.18 0.00 2.08 2.13 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 2.38 2.56 0.00 21 I 8.01 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 1.55 0.75 0.98 0.00 0.00 22 Q 8.05 4.50 0.00 2.32 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.80 0.00 0.00 0.00 0.00 0.00 2.60 2.52 0.00 23 K 7.76 4.03 0.00 1.81 1.99 0.00 1.82 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.51 7.81 24 E 7.88 4.12 0.00 2.18 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 2.36 2.57 0.00 *26 A 7.46 4.29 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.64 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 0.00 0.00 0.00 28 W 8.01 5.36 0.00 3.36 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 29 S 7.89 4.55 0.00 3.72 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 30 G 7.40 3.30 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 0.00 31 V 8.06 4.97 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 0.72 0.00 0.00 0.74 0.00 0.00 32 V 8.70 4.15 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 -0.02 0.00 0.00 0.68 0.00 0.00 33 Q 8.27 4.68 0.00 2.01 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.53 0.00 0.00 0.00 0.00 0.00 2.16 2.25 0.00 34 Y 8.76 4.86 0.00 1.54 2.15 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 0.00 0.00 0.00 0.00 35 K 9.16 4.67 0.00 1.75 2.00 0.00 1.63 0.00 0.00 1.67 0.00 0.00 2.63 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.55 1.42 7.81 36 L 8.92 5.21 0.00 1.89 1.81 1.18 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 37 D 9.49 4.51 0.00 2.82 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 38 G 8.00 3.56 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 0.00 39 Y 7.70 4.29 0.00 3.28 3.02 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 40 Y 8.38 5.67 0.00 3.03 2.94 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 41 F 8.75 5.63 0.00 2.77 3.07 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 42 Y 8.70 5.26 0.00 2.94 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 43 V 8.67 4.65 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 0.34 0.00 0.00 1.20 0.00 0.00 44 E 8.97 4.82 0.00 1.92 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 2.43 2.46 0.00 45 Y 9.18 4.94 0.00 2.94 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 46 K 8.95 4.99 0.00 1.94 1.70 0.00 1.66 0.00 0.00 1.70 0.00 0.00 2.87 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.36 1.36 7.81 47 S 8.97 4.50 0.00 4.03 4.11 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 48 D 8.12 4.57 0.00 2.84 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 49 G 8.89 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 50 T 7.83 4.68 4.40 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 1.25 0.00 0.00 51 C 9.03 5.26 0.00 2.65 2.85 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 0.00 0.00 0.00 52 E 8.68 4.59 0.00 2.10 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 2.20 2.13 0.00 53 F 8.91 4.74 0.00 3.04 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 54 K 8.13 4.46 0.00 0.79 0.77 0.00 1.60 0.00 0.00 1.52 0.00 0.00 2.77 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.05 1.14 7.81 55 E 8.63 4.33 0.00 1.89 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 2.36 2.32 0.00 56 G 9.93 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 V 8.14 4.56 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 0.69 0.00 0.00 0.78 0.00 0.00 58 H 8.94 3.95 0.00 1.40 2.55 0.00 5.64 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 S 8.13 4.19 0.00 3.93 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 60 S 7.35 4.62 0.00 3.81 3.77 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 61 P 0.00 4.39 0.00 2.21 1.79 0.00 3.75 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.83 0.00 62 T 8.32 4.26 4.44 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 1.59 0.00 0.00 63 F 7.40 5.06 0.00 3.12 3.07 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 64 T 8.93 4.87 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 1.14 0.00 0.00 65 V 8.55 4.63 1.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.81 0.00 0.00 66 V 8.86 4.83 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 0.98 0.00 0.00 1.01 0.00 0.00 67 A 8.77 5.22 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.71 0.00 2.42 2.12 0.00 3.90 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.21 0.00 69 P 0.00 4.48 0.00 2.26 2.25 0.00 3.74 0.00 0.00 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.39 0.00 70 D 8.20 4.39 0.00 2.90 2.81 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 71 F 8.34 4.15 0.00 3.28 3.43 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 0.00 0.00 0.00 0.00 72 W 8.67 3.79 0.00 3.58 3.14 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 73 L 8.27 3.80 0.00 1.87 1.76 0.83 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 74 A 7.53 4.08 1.19 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 0.00 0.00 75 V 6.89 3.30 0.83 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 0.22 0.00 0.00 -0.08 0.00 0.00 76 L 7.24 3.81 0.00 1.62 1.59 0.96 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 77 K 7.49 4.33 0.00 1.64 1.74 0.00 1.81 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.35 1.45 7.81 78 G 7.44 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 0.00 0.00 0.00 0.00 79 Q 8.10 4.21 0.00 2.13 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.66 0.00 0.00 0.00 0.00 0.00 2.31 2.21 0.00 80 E 7.42 4.66 0.00 1.75 1.34 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 1.70 2.42 0.00 81 D 8.59 5.02 0.00 2.81 2.58 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 82 P 0.00 4.67 0.00 2.51 2.28 0.00 3.75 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 1.85 0.00 83 V 8.29 3.79 2.27 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 0.82 0.00 0.00 0.99 0.00 0.00 84 S 8.24 4.32 0.00 4.09 3.98 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 85 G 8.92 4.11 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 0.00 0.00 0.00 86 F 8.09 4.21 0.00 3.02 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 *89 G 7.94 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 0.00 0.00 0.00 90 K 8.08 3.99 0.00 1.53 0.74 0.00 1.74 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.23 1.23 7.81 91 Y 6.93 4.95 0.00 3.28 3.07 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 92 R 9.14 4.96 0.00 1.92 2.02 0.00 2.74 0.00 0.00 3.18 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.64 0.00 93 I 8.48 5.16 1.67 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.62 0.83 0.00 0.00 94 E 9.25 4.59 0.00 1.92 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 2.23 2.25 0.00 95 G 8.52 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 0.00 0.00 0.00 0.00 96 N 8.62 5.27 0.00 2.71 2.76 0.00 0.00 7.61 7.37 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 97 I 7.72 3.62 1.99 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.62 1.02 0.00 0.00 *99 E 8.43 4.17 0.00 2.27 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 2.26 2.33 0.00 100 A 7.87 4.02 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 0.00 101 Q 8.44 4.03 0.00 2.18 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.75 0.00 0.00 0.00 0.00 0.00 2.47 2.66 0.00 102 R 7.94 3.88 0.00 1.89 2.11 0.00 3.24 0.00 0.00 3.32 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.79 0.00 103 L 8.04 3.98 0.00 1.95 1.72 0.92 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 104 A 8.11 4.11 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 0.00 105 G 7.88 3.57 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 V 7.79 3.82 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 1.24 0.00 0.00 1.02 0.00 0.00 107 I 8.21 3.94 2.07 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 1.66 0.71 0.97 0.00 0.00 108 K 8.10 3.95 0.00 1.79 1.84 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.38 1.37 7.81 109 K 7.69 4.13 0.00 1.30 1.51 0.00 1.53 0.00 0.00 1.57 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.37 1.60 7.81 110 F 7.88 4.82 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 0.00 111 Q 7.53 4.07 0.00 2.09 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.27 0.00 0.00 0.00 0.00 0.00 2.31 2.18 0.00 112 G 9.57 3.98 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 0.00 113 K 7.89 4.19 0.00 1.91 1.70 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.83 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.34 1.42 7.81 * Residues marked with a * may have inaccurate shift predictions.