NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.3181 8.3344 115.2816 57.9844 64.3738 174.1224 4 I 3.5380 7.5772 120.7147 58.9173 38.1372 174.0366 5 S 4.4231 9.2007 123.5876 57.7203 65.1733 173.5244 6 E 4.0413 8.8609 121.3427 59.7818 29.4915 180.3056 7 K 3.9051 7.5092 115.9632 57.3312 31.7779 178.4004 *9 V 3.9326 7.7602 116.9963 62.4190 33.2240 176.5627 10 E 3.9211 8.3064 119.4662 59.7479 29.3768 178.8477 11 A 4.0023 8.1790 120.1788 55.4315 18.3944 179.6681 12 L 4.0480 7.9163 116.8000 57.8984 41.6886 179.3008 13 N 4.4656 8.7033 117.0867 56.4002 38.4778 177.7049 14 R 4.0690 8.4196 119.7673 59.1108 30.0814 178.8630 15 Q 4.0279 8.2764 119.6185 59.0131 29.0690 177.8937 16 I 3.8049 8.2402 121.4523 64.5769 37.1311 177.7783 17 N 4.4089 8.3526 117.3808 56.8059 38.8063 176.8010 18 A 4.2069 8.2038 122.1477 55.1774 18.3971 179.5600 19 E 4.0622 8.8076 117.6509 59.6529 29.6095 179.4714 20 I 3.7458 7.9523 119.8769 64.6432 37.0369 177.8050 21 Y 4.0983 8.5839 120.6927 60.6819 38.5496 178.1100 22 S 3.7498 8.4594 116.0136 61.5336 63.0038 176.4329 23 A 4.2434 8.1462 123.1682 55.6472 18.0723 179.0887 24 Y 4.2292 8.1614 117.8443 60.7467 38.6401 177.7645 25 L 3.6531 7.6339 120.4046 58.4521 42.1373 178.3751 26 Y 4.4880 7.2539 115.4047 60.9430 38.0272 177.9426 27 L 3.9541 8.0390 121.5567 57.6647 41.9686 179.4075 28 S 3.8156 7.9183 110.7049 58.7193 62.1531 175.5332 *30 A 4.4727 7.9610 124.5308 51.8677 20.5245 179.6239 31 S 4.0900 8.1164 109.9363 61.7649 62.1800 175.6463 32 Y 4.1803 8.2772 122.1011 61.0690 38.4668 178.2954 33 F 4.0213 8.1153 117.9256 60.4430 38.9915 177.2485 34 D 4.3938 8.4573 118.9746 57.4766 40.4825 178.9990 35 S 4.2121 8.0992 113.5009 60.3492 62.7713 174.9998 36 I 4.2044 6.9215 114.1782 60.2092 37.3797 175.6036 37 G 3.8529 8.0923 107.3183 47.3173 0.0000 175.1524 38 L 4.7046 7.8520 122.0191 52.5430 41.1765 177.3883 39 K 4.1999 8.2576 123.0384 58.6938 32.2948 178.9021 40 G 3.7180 8.4920 106.4259 48.7880 0.0000 175.7844 41 F 3.7286 8.4215 118.9332 60.0385 38.8473 177.2525 42 S 4.4258 8.1526 111.9745 61.4041 62.4798 175.3814 43 N 4.5496 8.4909 120.1506 56.2551 38.6667 177.2729 44 W 4.3023 8.2154 126.9391 58.1965 30.8142 177.5903 *46 R 4.4144 7.9342 117.8773 55.8789 31.7821 177.9523 47 V 3.5509 7.9972 117.0053 66.2352 31.3119 177.9468 48 Q 3.7015 7.9873 119.0750 58.5773 28.7900 177.8543 49 W 4.4035 8.3086 129.2513 60.6593 30.5815 177.8690 50 Q 3.5601 7.9029 116.7763 58.5795 28.1868 177.9021 51 E 3.9981 8.0332 119.5322 59.4273 29.9677 178.4838 52 E 4.0854 8.4784 118.8584 59.0501 29.2430 179.6030 53 L 4.2467 7.3117 117.4376 55.1968 41.7250 178.0225 *55 H 4.9868 8.1886 117.3785 56.2110 30.5355 175.6231 56 A 4.2427 8.0345 118.2226 52.9135 17.6102 177.7078 *58 K 4.1412 8.0485 118.1344 57.8442 33.7854 176.9380 *60 F 4.6287 7.9781 120.5672 58.2029 40.9929 176.8327 61 D 4.5402 8.2618 119.8409 57.1091 40.6204 178.3870 62 F 3.8718 8.1288 121.0551 61.1939 39.2889 177.1489 63 V 3.2697 7.6952 117.6023 66.0672 31.1171 177.8518 64 S 4.3857 7.3942 113.5094 60.2610 62.8466 175.9877 65 E 3.7881 7.9308 122.5505 59.0607 29.4697 178.4465 66 R 3.8887 7.5939 115.3316 56.6493 29.9893 177.5397 67 G 3.7345 7.9498 107.7611 45.2867 0.0000 173.7609 68 G 3.8717 7.7257 109.8164 43.6534 0.0000 172.5064 69 R 4.3882 7.9611 118.3340 53.9878 32.1717 175.0174 70 V 4.0660 8.0428 124.9674 61.7292 32.1450 174.6364 71 K 4.3360 8.3452 127.9930 54.3836 33.7762 174.9077 72 L 4.3781 8.1223 126.0333 53.6630 42.8265 175.6613 73 Y 4.7166 8.0936 120.1668 55.4897 40.5645 175.3391 74 A 4.1110 8.5809 124.0419 52.7280 18.9558 177.1631 75 V 4.3763 8.0830 120.0919 61.0803 32.9948 175.7650 76 E 4.3200 8.7449 126.6566 55.3984 30.2705 176.0960 77 E 4.1196 8.6377 123.3173 56.0697 29.8705 175.4163 78 P 4.9876 0.0000 0.0000 60.5921 32.5069 174.1675 79 P 4.2679 0.0000 0.0000 63.0956 31.4405 176.2553 80 S 4.8696 7.8734 111.1871 57.0716 64.4246 173.8265 81 E 4.3853 6.6460 119.4009 54.2340 32.9986 174.4330 82 W 4.4820 7.1853 120.6192 54.5014 32.7558 175.5036 83 D 4.5234 8.7033 119.4389 56.9933 40.7827 177.1164 84 S 4.7276 7.5860 111.9087 55.9270 66.4294 174.5695 85 P 4.5580 0.0000 0.0000 65.6429 30.9355 178.6287 86 L 4.0287 8.0637 118.4062 58.3608 42.0907 178.7133 87 A 4.2052 8.5362 120.7638 55.1439 18.1689 179.4602 88 A 3.2309 8.2814 119.3087 55.3086 18.3532 179.9711 89 F 3.6967 8.4662 116.0950 60.2804 38.9185 177.9090 90 E 4.1318 8.7420 119.0275 59.6761 29.1591 178.7969 91 H 4.3759 8.3488 118.4762 59.0115 29.8275 177.4404 92 V 3.7198 7.9429 120.4363 66.2635 31.2878 177.3589 93 Y 4.2401 8.4183 119.3362 60.9272 38.6042 177.9086 94 E 3.8576 8.5935 119.5565 59.5945 29.5436 178.8650 95 H 4.1939 8.8061 118.7193 59.4129 29.8992 177.2787 96 E 4.1417 8.6660 120.7683 59.2715 29.3043 179.3827 97 V 3.4147 7.8837 118.8081 65.9275 31.4787 177.6680 98 N 4.2885 8.3660 117.0339 56.4170 38.6927 176.8744 99 V 3.5783 8.1586 120.2088 66.4270 31.5709 178.0971 100 T 3.7735 8.1363 115.5190 66.4924 68.2046 176.2136 101 K 3.7946 7.9343 121.4675 59.7797 32.0449 178.7220 102 R 3.9030 7.9318 118.7210 59.3760 29.9208 178.4938 103 I 3.7141 8.0786 119.9815 64.7584 37.1165 178.1594 104 H 4.2545 8.8353 117.4647 58.8375 28.2670 177.6898 105 E 4.0319 8.3609 119.9658 59.4075 29.3633 178.9388 106 L 4.1622 7.9992 118.2376 57.7752 41.7423 179.5054 107 V 3.8668 7.7675 117.2505 65.9252 31.6243 179.7536 108 E 4.2488 8.0272 116.1455 56.1987 29.5643 177.3425 *110 A 4.2246 7.8709 119.3927 52.3479 20.2844 179.4269 *112 Q 4.2631 8.1817 119.3413 57.5336 30.4621 176.3337 113 E 4.2622 8.2045 113.3570 55.5996 29.7619 176.1148 114 K 3.4877 7.7573 116.6719 57.3420 29.9795 176.4155 115 D 4.4911 7.6943 118.8851 52.8984 38.6505 175.4490 116 F 4.6578 7.5261 122.5742 59.9945 39.3968 176.5934 117 A 4.1883 8.1450 119.9978 55.7367 18.2845 179.7058 118 T 4.0964 8.4628 114.3058 66.8158 68.3011 176.2064 119 Y 4.0414 8.2082 120.6783 60.8952 39.1773 177.5954 120 N 4.4753 8.9635 118.2276 56.7537 38.9832 176.6082 121 F 4.0835 8.3829 122.0348 61.1258 39.3536 176.9923 122 L 3.9761 8.2174 118.4180 57.1684 41.3320 179.2312 123 Q 3.8768 7.7189 118.4768 58.3823 28.4837 178.3790 124 W 3.8737 7.7774 129.7263 60.7228 30.6565 177.6630 125 Y 3.7958 8.0798 116.1253 60.4840 37.1688 177.9334 126 V 3.5633 7.7420 118.5288 66.1257 31.4285 177.7090 127 A 3.9764 7.6845 120.2858 55.0781 18.1440 179.2664 128 E 3.4766 7.7019 117.6829 59.0725 29.4047 179.0240 129 Q 3.9729 7.9905 118.3532 58.3495 28.7168 178.2083 130 V 3.5688 7.3549 118.9200 66.3063 31.4017 177.8230 131 E 3.9582 8.0045 117.2709 59.4967 29.4191 179.0610 132 E 4.0275 8.3123 118.5492 59.5077 29.4662 179.3786 133 E 4.1125 8.6365 118.5562 59.4951 29.5501 179.2016 134 A 4.0549 8.1287 120.7112 55.4079 17.9033 179.8845 135 S 4.1402 8.5534 113.6668 61.6928 62.8541 176.8593 136 A 4.2454 8.1341 123.0554 55.1532 18.1921 179.4365 137 L 3.6062 8.3876 119.1990 58.2540 42.0520 178.6545 138 D 4.3131 8.4085 119.2437 57.7623 40.7598 179.1411 139 I 3.4454 7.2890 119.0111 63.7232 36.9614 178.5902 140 V 3.5347 7.8462 119.4589 66.1606 31.3895 178.0072 141 E 3.9279 8.6464 118.5324 59.2115 29.1837 179.3991 142 K 3.8844 8.1333 118.6960 59.6283 32.2323 179.3910 143 L 4.0145 8.0323 119.1223 57.6606 41.2625 179.8068 144 R 3.9302 7.8892 117.4617 59.0918 30.0858 178.4084 145 L 4.0767 7.7958 119.0638 58.3490 42.4277 178.8883 146 I 3.8603 8.1572 119.9754 60.7584 37.0816 179.0876 147 G 3.7697 8.1301 105.8503 46.9931 0.0000 174.6948 148 E 4.3019 8.9493 123.1631 55.9554 30.2222 175.5124 149 D 4.3873 7.9205 119.4153 54.3388 41.7354 176.5051 150 K 4.0889 8.5906 128.1596 59.2861 32.2219 179.5220 151 R 3.9629 8.1005 117.9209 59.2279 30.0688 178.7386 152 A 4.0570 8.6894 120.8747 54.9404 18.2693 179.2789 153 L 4.0021 7.9859 118.9344 58.5865 42.1695 179.3835 154 L 4.0667 8.2025 118.6057 57.3832 41.4811 179.2486 155 F 3.9477 8.2328 121.1531 61.1445 39.2562 176.9801 156 L 3.9405 8.1969 120.0537 57.8813 41.8451 178.3915 157 D 4.1731 8.4180 118.5374 57.1181 40.9686 178.3455 158 K 3.8180 7.7757 117.8229 59.4094 32.3516 178.5140 159 E 3.9224 7.5824 118.7857 59.7769 29.4467 179.8145 160 L 4.0398 7.8745 118.3335 57.4749 41.4344 179.5213 161 S 4.1627 7.9845 115.4476 61.5362 62.4878 176.2985 162 L 4.1242 7.6043 120.0093 55.4597 41.8422 177.5461 163 R 3.9799 7.4035 119.8964 56.3571 30.6563 176.2431 164 Q 4.2130 8.4325 122.2354 56.1034 29.2844 175.3854 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 3 S 8.33 4.32 0.00 3.81 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 4 I 7.58 3.54 1.78 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 1.43 1.17 0.80 0.00 0.00 5 S 9.20 4.42 0.00 4.00 3.83 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 6 E 8.86 4.04 0.00 2.01 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 2.39 2.24 0.00 7 K 7.51 3.91 0.00 1.68 1.77 0.00 1.77 0.00 0.00 1.58 0.00 0.00 2.86 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.39 7.81 *9 V 7.76 3.93 2.20 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 0.82 0.00 0.00 0.94 0.00 0.00 10 E 8.31 3.92 0.00 2.09 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 2.35 2.52 0.00 11 A 8.18 4.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.92 4.05 0.00 1.88 1.79 1.07 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.70 4.47 0.00 3.02 3.18 0.00 0.00 6.97 7.62 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 14 R 8.42 4.07 0.00 1.99 1.95 0.00 3.02 0.00 0.00 2.72 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.82 0.00 15 Q 8.28 4.03 0.00 2.28 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.74 0.00 0.00 0.00 0.00 0.00 2.30 2.42 0.00 16 I 8.24 3.80 2.18 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 1.57 0.99 1.08 0.00 0.00 17 N 8.35 4.41 0.00 3.08 3.04 0.00 0.00 7.13 8.40 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 18 A 8.20 4.21 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 19 E 8.81 4.06 0.00 2.22 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 0.00 2.71 2.67 0.00 20 I 7.95 3.75 2.08 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 1.41 0.98 0.93 0.00 0.00 21 Y 8.58 4.10 0.00 3.17 3.22 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 22 S 8.46 3.75 0.00 4.20 3.95 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 23 A 8.15 4.24 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 0.00 0.00 0.00 0.00 0.00 24 Y 8.16 4.23 0.00 3.24 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 25 L 7.63 3.65 0.00 0.89 1.20 1.01 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 26 Y 7.25 4.49 0.00 3.18 3.10 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 27 L 8.04 3.95 0.00 1.19 1.38 0.04 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 28 S 7.92 3.82 0.00 3.75 4.05 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 *30 A 7.96 4.47 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.12 4.09 0.00 3.90 4.12 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 0.00 0.00 0.00 32 Y 8.28 4.18 0.00 3.45 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 33 F 8.12 4.02 0.00 3.20 3.20 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 34 D 8.46 4.39 0.00 2.91 2.73 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 35 S 8.10 4.21 0.00 4.00 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 36 I 6.92 4.20 1.72 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.59 0.67 0.00 0.00 37 G 8.09 3.85 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 0.00 0.00 0.00 38 L 7.85 4.70 0.00 1.74 1.77 0.58 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 39 K 8.26 4.20 0.00 1.79 1.88 0.00 1.70 0.00 0.00 1.85 0.00 0.00 3.15 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.55 1.46 7.81 40 G 8.49 3.72 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 41 F 8.42 3.73 0.00 2.53 1.45 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 0.00 0.00 0.00 0.00 42 S 8.15 4.43 0.00 4.11 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 43 N 8.49 4.55 0.00 2.86 3.01 0.00 0.00 6.86 8.45 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 44 W 8.22 4.30 0.00 3.38 3.13 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 *46 R 7.93 4.41 0.00 2.13 2.13 0.00 3.30 0.00 0.00 3.21 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.62 0.00 47 V 8.00 3.55 1.94 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 0.87 0.00 0.00 0.91 0.00 0.00 48 Q 7.99 3.70 0.00 1.55 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.58 0.00 0.00 0.00 0.00 0.00 1.63 2.26 0.00 49 W 8.31 4.40 0.00 3.69 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 Q 7.90 3.56 0.00 2.22 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.72 0.00 0.00 0.00 0.00 0.00 2.28 2.61 0.00 51 E 8.03 4.00 0.00 1.85 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 2.16 2.32 0.00 52 E 8.48 4.09 0.00 2.10 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 2.80 2.85 0.00 53 L 7.31 4.25 0.00 1.49 1.43 0.65 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 *55 H 8.19 4.99 0.00 3.53 3.78 0.00 5.72 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 56 A 8.03 4.24 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 *58 K 8.05 4.14 0.00 1.70 2.06 0.00 0.72 0.00 0.00 0.61 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.61 1.37 7.81 *60 F 7.98 4.63 0.00 3.28 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 61 D 8.26 4.54 0.00 2.87 2.76 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 62 F 8.13 3.87 0.00 2.63 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 63 V 7.70 3.27 1.88 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 0.94 0.00 0.00 0.90 0.00 0.00 64 S 7.39 4.39 0.00 3.98 3.84 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 65 E 7.93 3.79 0.00 1.96 1.89 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 2.22 2.29 0.00 66 R 7.59 3.89 0.00 1.44 1.64 0.00 3.21 0.00 0.00 3.11 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.93 0.00 67 G 7.95 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 0.00 0.00 0.00 68 G 7.73 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 0.00 0.00 0.00 69 R 7.96 4.39 0.00 1.62 1.70 0.00 3.16 0.00 0.00 3.07 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.53 0.00 70 V 8.04 4.07 1.55 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 1.19 0.00 0.00 0.34 0.00 0.00 71 K 8.35 4.34 0.00 1.56 1.48 0.00 1.47 0.00 0.00 1.56 0.00 0.00 3.01 0.00 0.00 2.48 0.00 0.00 0.00 0.00 0.89 0.54 7.81 72 L 8.12 4.38 0.00 1.61 1.55 0.98 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 73 Y 8.09 4.72 0.00 3.17 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 74 A 8.58 4.11 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 75 V 8.08 4.38 1.94 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 0.87 0.00 0.00 0.90 0.00 0.00 76 E 8.74 4.32 0.00 1.89 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 2.29 2.19 0.00 77 E 8.64 4.12 0.00 2.03 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 78 P 0.00 4.99 0.00 2.20 1.92 0.00 3.46 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.45 0.00 79 P 0.00 4.27 0.00 1.44 1.84 0.00 3.88 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.08 0.00 80 S 7.87 4.87 0.00 3.90 3.88 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 81 E 6.65 4.39 0.00 1.54 1.58 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 2.04 2.13 0.00 82 W 7.19 4.48 0.00 2.50 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 83 D 8.70 4.52 0.00 2.71 2.76 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 84 S 7.59 4.73 0.00 4.05 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 P 0.00 4.56 0.00 2.14 1.90 0.00 3.66 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.16 0.00 86 L 8.06 4.03 0.00 1.81 1.73 0.97 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 87 A 8.54 4.21 1.44 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 88 A 8.28 3.23 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 F 8.47 3.70 0.00 3.37 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 90 E 8.74 4.13 0.00 2.25 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 2.42 2.59 0.00 91 H 8.35 4.38 0.00 3.45 3.51 0.00 5.59 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 92 V 7.94 3.72 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 1.00 0.00 0.00 0.50 0.00 0.00 93 Y 8.42 4.24 0.00 3.17 3.20 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 94 E 8.59 3.86 0.00 2.44 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 0.00 2.39 2.39 0.00 95 H 8.81 4.19 0.00 3.49 3.71 0.00 5.78 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 E 8.67 4.14 0.00 2.19 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 2.72 2.63 0.00 97 V 7.88 3.41 1.92 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 0.89 0.00 0.00 0.35 0.00 0.00 98 N 8.37 4.29 0.00 2.85 2.90 0.00 0.00 6.82 7.87 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 99 V 8.16 3.58 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 1.16 0.00 0.00 0.96 0.00 0.00 100 T 8.14 3.77 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 1.01 0.00 0.00 101 K 7.93 3.79 0.00 1.80 2.00 0.00 1.63 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.46 7.81 102 R 7.93 3.90 0.00 1.91 2.02 0.00 3.33 0.00 0.00 3.30 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.93 0.00 103 I 8.08 3.71 1.92 0.00 0.00 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 1.53 0.48 1.00 0.00 0.00 104 H 8.84 4.25 0.00 3.31 3.37 0.00 5.64 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 0.00 105 E 8.36 4.03 0.00 2.08 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 2.38 2.59 0.00 106 L 8.00 4.16 0.00 1.86 1.77 0.90 1.26 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 0.00 107 V 7.77 3.87 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 0.93 0.00 0.00 0.85 0.00 0.00 108 E 8.03 4.25 0.00 2.04 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 *110 A 7.87 4.22 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 0.00 0.00 0.00 0.00 0.00 *112 Q 8.18 4.26 0.00 2.16 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.14 7.01 0.00 0.00 0.00 0.00 0.00 2.28 2.49 0.00 113 E 8.20 4.26 0.00 1.95 1.94 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 2.27 2.33 0.00 114 K 7.76 3.49 0.00 1.63 1.28 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.88 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.34 1.35 7.81 115 D 7.69 4.49 0.00 2.69 2.60 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 0.00 0.00 0.00 0.00 116 F 7.53 4.66 0.00 3.10 3.13 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 0.00 117 A 8.15 4.19 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 0.00 0.00 0.00 0.00 0.00 0.00 118 T 8.46 4.10 4.66 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 119 Y 8.21 4.04 0.00 3.22 3.45 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 0.00 0.00 0.00 0.00 120 N 8.96 4.48 0.00 2.97 3.19 0.00 0.00 6.93 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 0.00 121 F 8.38 4.08 0.00 2.66 2.68 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 0.00 0.00 0.00 122 L 8.22 3.98 0.00 1.75 1.64 1.02 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 123 Q 7.72 3.88 0.00 2.11 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.40 0.00 124 W 7.78 3.87 0.00 3.11 2.75 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 0.00 0.00 0.00 0.00 125 Y 8.08 3.80 0.00 3.23 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 0.00 126 V 7.74 3.56 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 0.77 0.00 0.00 0.88 0.00 0.00 127 A 7.68 3.98 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 0.00 0.00 0.00 0.00 0.00 128 E 7.70 3.48 0.00 1.16 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 1.68 2.12 0.00 129 Q 7.99 3.97 0.00 2.26 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.52 0.00 0.00 0.00 0.00 0.00 2.63 2.52 0.00 130 V 7.35 3.57 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 1.01 0.00 0.00 0.96 0.00 0.00 131 E 8.00 3.96 0.00 2.08 1.94 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 2.33 2.29 0.00 132 E 8.31 4.03 0.00 2.14 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 2.61 2.72 0.00 133 E 8.64 4.11 0.00 2.07 2.20 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 2.29 2.54 0.00 134 A 8.13 4.05 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 0.00 135 S 8.55 4.14 0.00 4.10 4.21 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 0.00 0.00 0.00 0.00 136 A 8.13 4.25 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 0.00 0.00 0.00 0.00 0.00 137 L 8.39 3.61 0.00 1.63 1.76 0.37 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 138 D 8.41 4.31 0.00 2.85 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 I 7.29 3.45 1.06 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.37 -0.72 0.00 0.00 140 V 7.85 3.53 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 0.99 0.00 0.00 1.08 0.00 0.00 141 E 8.65 3.93 0.00 1.89 1.92 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 2.43 2.42 0.00 142 K 8.13 3.88 0.00 1.77 1.79 0.00 1.66 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.40 1.54 7.81 143 L 8.03 4.01 0.00 1.82 1.74 0.93 0.88 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 0.00 144 R 7.89 3.93 0.00 1.92 1.98 0.00 3.14 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.63 0.00 145 L 7.80 4.08 0.00 1.61 1.86 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 146 I 8.16 3.86 2.09 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 1.47 0.89 0.97 0.00 0.00 147 G 8.13 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 0.00 0.00 0.00 148 E 8.95 4.30 0.00 1.97 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 2.25 2.22 0.00 149 D 7.92 4.39 0.00 2.74 2.73 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 0.00 150 K 8.59 4.09 0.00 1.85 1.85 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.53 1.71 7.81 151 R 8.10 3.96 0.00 2.01 2.01 0.00 3.13 0.00 0.00 3.35 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.71 0.00 152 A 8.69 4.06 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 0.00 153 L 7.99 4.00 0.00 1.82 1.96 0.88 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 154 L 8.20 4.07 0.00 1.92 1.74 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 155 F 8.23 3.95 0.00 3.20 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 0.00 156 L 8.20 3.94 0.00 1.89 1.92 0.70 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 157 D 8.42 4.17 0.00 3.14 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 0.00 158 K 7.78 3.82 0.00 1.59 1.66 0.00 1.66 0.00 0.00 1.63 0.00 0.00 3.00 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.40 1.58 7.81 159 E 7.58 3.92 0.00 2.01 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 2.06 2.02 0.00 160 L 7.87 4.04 0.00 1.51 1.63 0.59 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 161 S 7.98 4.16 0.00 4.04 3.89 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 0.00 162 L 7.60 4.12 0.00 1.83 1.68 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 163 R 7.40 3.98 0.00 1.87 1.78 0.00 2.57 0.00 0.00 2.59 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.48 0.00 164 Q 8.43 4.21 0.00 2.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.42 0.00 0.00 0.00 0.00 0.00 2.22 2.45 0.00 * Residues marked with a * may have inaccurate shift predictions.