NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 E 4.3448 8.4293 121.4778 55.0213 30.5922 175.2572 4 P 4.3173 0.0000 0.0000 62.5660 32.5226 174.2529 5 K 4.6457 9.6354 123.8283 56.3962 34.3108 176.8150 6 F 5.2884 8.8788 121.1045 56.2234 42.0917 174.8636 7 T 5.1365 8.8632 118.4089 62.1285 72.8087 173.0839 8 S 5.1990 9.0993 121.6614 56.7040 66.8925 173.2758 9 F 5.0873 8.9993 121.1484 56.2927 42.2057 174.0163 10 T 5.1951 8.8568 120.9583 62.2445 70.9692 173.6902 11 T 5.0616 9.1283 123.3006 61.7205 71.4089 173.4161 12 A 4.0303 8.8683 127.5466 50.0351 21.8521 174.2814 13 D 5.2094 8.1917 122.5382 52.9491 43.3128 176.0380 14 F 5.0012 8.9948 121.7780 55.5212 41.7828 176.0868 15 I 3.9975 8.7082 121.1058 63.6598 37.2710 175.3732 16 N 3.8132 7.3686 115.3197 51.7388 39.3400 173.9925 17 D 3.9148 7.6437 117.7921 56.9988 41.7377 177.2694 18 V 3.6544 7.7299 118.4986 66.2616 31.5093 178.7631 19 D 4.6172 8.8557 116.8078 55.0239 40.1532 178.2033 *21 E 4.2366 8.2425 121.3585 56.4233 31.7100 178.2059 22 L 3.9503 8.0255 118.9205 57.7119 41.5583 179.4185 23 F 4.0871 7.8288 120.6055 61.2342 39.3160 177.1954 24 I 3.6994 7.7717 118.9709 64.4656 36.9974 177.4104 25 D 4.3240 8.2366 118.6256 57.5666 41.1065 178.3984 26 A 3.9835 7.8990 120.9459 55.1634 18.1423 179.7936 27 V 3.5351 7.4205 115.6970 66.0414 31.7338 177.8937 28 E 4.1852 8.4552 118.4968 59.5604 29.1895 179.5900 29 K 4.1182 8.1095 117.0610 58.7582 32.3580 178.5789 30 T 4.4058 7.9590 108.1046 61.8328 69.2733 176.2329 31 A 2.5800 7.5051 124.9272 54.9126 18.0649 177.8626 32 P 4.1052 0.0000 0.0000 64.9977 31.3322 178.6551 33 V 3.8799 7.6818 116.9663 65.3219 31.9837 177.5394 34 W 4.8471 7.7347 116.9489 58.1683 28.3535 178.3869 35 V 3.4537 6.6623 120.9683 66.4248 31.1632 178.5117 36 K 4.1591 7.7869 122.8345 59.6118 31.0246 180.6170 37 E 3.9068 7.4432 115.4892 57.0299 28.9691 178.8008 *39 K 4.6479 8.3425 120.8734 56.5964 33.9654 178.3798 40 S 4.1756 8.0272 112.4063 60.6292 63.1245 175.0919 41 R 4.3425 7.8770 118.8260 55.9686 30.0595 177.4782 42 G 4.3014 8.0813 105.9772 46.1552 0.0000 173.3946 43 L 4.4775 7.9931 122.4897 55.2299 42.4275 177.2478 44 L 4.2467 9.2319 127.4954 57.3171 42.4986 177.3275 45 K 4.5628 7.5791 116.6022 55.3647 35.4860 173.9497 46 F 5.8561 9.1645 127.4094 55.8346 42.2199 174.5092 47 S 4.1265 6.9667 118.0512 57.1972 65.9898 171.8424 *49 N 4.5310 8.6655 115.2783 53.8053 39.9258 173.5553 50 R 4.8427 8.6841 124.0367 55.1103 31.8881 175.3741 51 V 4.2016 8.3661 126.4191 61.7067 31.8036 175.6037 52 W 4.7904 8.7092 124.1923 56.5893 29.5524 175.9440 53 N 4.9105 7.6472 115.7267 52.7626 36.8863 175.2073 54 K 4.4171 7.9145 115.0222 56.3656 33.5916 178.2002 55 G 3.7837 8.0836 106.7471 45.5409 0.0000 174.6099 56 E 4.0777 8.4634 115.3935 56.1935 28.2394 176.4193 57 V 3.9473 6.7482 111.2322 59.4937 34.8975 176.6743 58 F 4.9234 8.0614 120.2405 55.4204 40.5725 172.7907 59 R 5.2182 8.3228 122.0186 54.4248 33.5627 173.8642 60 V 5.0081 8.8595 118.4594 59.7490 35.8292 174.4561 61 V 5.3484 8.2056 121.5307 60.3916 35.2588 174.3859 *63 T 4.1033 8.1942 116.2525 63.5177 70.0540 172.8641 64 Y 4.8203 8.7870 124.1177 56.2303 40.9057 174.3781 65 E 4.7046 8.9336 125.0115 54.7470 31.4247 175.0728 66 Y 5.3431 9.1350 122.0797 55.9653 41.1668 176.8740 67 K 4.2298 9.0006 123.3666 59.5214 33.2450 176.0813 68 D 4.8067 7.5767 116.5003 52.2187 41.9095 176.4450 69 R 2.5100 7.8698 117.5904 59.2627 29.7597 178.1005 70 A 3.9070 7.9146 120.0214 55.5119 18.1054 179.7137 71 S 4.3672 8.5073 114.9689 61.0508 62.9833 176.5075 72 F 2.8965 7.7382 123.2613 61.0942 39.0577 177.0504 73 E 3.2578 8.2066 118.1389 59.0545 29.1560 179.2296 74 A 3.9028 7.9714 120.9825 55.2338 18.3563 179.5062 75 N 4.3815 8.0740 114.9930 56.3536 38.6200 177.8078 76 I 3.5137 7.2880 120.9685 64.1266 37.0543 178.1429 77 A 3.8667 7.6549 121.5335 55.3132 17.7957 178.9592 78 Y 3.9278 8.0757 117.8558 60.9349 38.8693 178.4765 79 L 3.7837 8.1068 119.9377 57.4998 41.7369 179.1224 80 E 3.7665 8.5139 119.5381 59.5088 29.4236 178.7166 81 D 4.2525 7.9261 117.6426 57.1190 40.8094 178.6557 82 T 3.6545 7.1913 115.5660 65.6424 69.0979 176.4139 83 F 4.7928 7.7604 117.6635 57.3340 39.9461 178.1086 84 G 3.5893 7.9631 109.9552 48.2129 0.0000 175.2750 85 K 4.5362 7.7709 118.7438 53.7054 33.1243 179.4569 86 N 4.6804 8.0957 119.7573 53.4108 39.5108 173.9678 87 P 4.2902 0.0000 0.0000 65.5594 31.4049 178.7293 88 V 3.5954 7.9300 118.0558 65.8554 31.1784 177.3219 89 F 4.1299 8.6494 120.4187 61.5138 38.9630 177.0427 90 L 3.8833 8.1773 117.4843 57.7282 41.6041 178.8641 91 Q 4.0857 8.0230 119.4305 59.2782 28.7770 178.2762 92 L 4.1076 7.6267 119.8901 57.2657 42.4321 177.8477 93 V 4.4174 6.9374 109.3431 61.1888 32.0273 177.4076 94 T 3.9969 7.7204 117.0970 64.3250 67.2198 175.1296 95 T 4.5129 7.7699 107.7378 60.7985 69.6179 173.6115 96 A 4.1425 7.4093 122.9338 52.0015 19.5095 177.3800 97 K 4.6127 8.4041 119.1345 54.6045 34.8063 175.4585 98 F 5.3113 9.0283 123.4275 55.8700 41.9228 175.0410 99 T 4.8542 8.7703 111.5426 60.4272 72.2497 172.7563 100 T 5.3020 8.7299 120.0443 61.9607 72.2250 173.4360 101 S 4.7783 9.3602 121.7536 57.0403 65.4636 173.2158 102 R 4.9173 8.6873 124.0721 55.0533 31.7544 175.7366 103 C 4.8550 8.9042 119.3802 58.1322 33.2115 172.6896 104 L 4.6856 8.0522 120.1763 52.8967 43.3015 176.7338 105 V 3.7652 8.3131 123.8724 62.9011 30.9994 176.1519 106 V 3.6772 8.4645 128.7876 64.5683 31.9758 175.7820 *108 E 3.9534 7.8496 116.4557 57.5066 30.5193 175.7643 109 V 3.6193 8.4483 120.0268 63.4957 32.5811 173.0348 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 E 8.43 4.34 0.00 1.98 1.98 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 2.27 2.36 0.00 4 P 0.00 4.32 0.00 2.27 2.19 0.00 3.83 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 2.24 2.12 0.00 5 K 9.64 4.65 0.00 1.81 1.86 0.00 1.67 0.00 0.00 1.87 0.00 0.00 2.88 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.85 1.63 7.81 6 F 8.88 5.29 0.00 3.02 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 7 T 8.86 5.14 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 0.68 0.00 0.00 8 S 9.10 5.20 0.00 4.01 3.91 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 9 F 9.00 5.09 0.00 2.99 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 10 T 8.86 5.20 4.60 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 1.54 0.00 0.00 11 T 9.13 5.06 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 1.18 0.00 0.00 12 A 8.87 4.03 0.30 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 13 D 8.19 5.21 0.00 2.37 2.42 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 14 F 8.99 5.00 0.00 3.00 2.99 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 15 I 8.71 4.00 1.92 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 1.51 0.77 0.95 0.00 0.00 16 N 7.37 3.81 0.00 2.46 2.63 0.00 0.00 6.01 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 17 D 7.64 3.91 0.00 2.24 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 18 V 7.73 3.65 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 0.97 0.00 0.00 0.86 0.00 0.00 19 D 8.86 4.62 0.00 2.93 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 *21 E 8.24 4.24 0.00 1.95 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 2.51 2.26 0.00 22 L 8.03 3.95 0.00 1.83 1.73 0.95 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 23 F 7.83 4.09 0.00 3.03 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 24 I 7.77 3.70 1.90 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 1.66 0.60 0.97 0.00 0.00 25 D 8.24 4.32 0.00 2.86 2.88 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 26 A 7.90 3.98 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 27 V 7.42 3.54 2.12 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 1.02 0.00 0.00 0.32 0.00 0.00 28 E 8.46 4.19 0.00 2.22 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 2.40 2.52 0.00 29 K 8.11 4.12 0.00 1.84 1.90 0.00 1.92 0.00 0.00 1.77 0.00 0.00 3.08 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.49 1.57 7.81 30 T 7.96 4.41 4.60 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 1.40 0.00 0.00 31 A 7.51 2.58 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 4.11 0.00 1.98 2.07 0.00 3.66 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.06 0.00 33 V 7.68 3.88 2.38 0.00 0.00 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 0.99 0.00 0.00 34 W 7.73 4.85 0.00 3.97 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 35 V 6.66 3.45 1.69 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 0.62 0.00 0.00 -0.60 0.00 0.00 36 K 7.79 4.16 0.00 1.80 1.80 0.00 1.85 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.44 1.10 7.81 37 E 7.44 3.91 0.00 1.85 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 2.45 2.53 0.00 *39 K 8.34 4.65 0.00 1.87 1.90 0.00 1.93 0.00 0.00 1.84 0.00 0.00 2.97 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.60 1.60 7.81 40 S 8.03 4.18 0.00 3.96 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 0.00 41 R 7.88 4.34 0.00 2.03 1.94 0.00 2.88 0.00 0.00 3.30 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 42 G 8.08 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 43 L 7.99 4.48 0.00 1.97 1.71 1.05 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 44 L 9.23 4.25 0.00 1.63 1.73 0.98 1.11 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 45 K 7.58 4.56 0.00 1.80 1.57 0.00 1.66 0.00 0.00 1.74 0.00 0.00 2.72 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.36 1.42 7.81 46 F 9.16 5.86 0.00 3.09 2.97 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 47 S 6.97 4.13 0.00 3.71 3.66 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 *49 N 8.67 4.53 0.00 2.79 2.85 0.00 0.00 6.44 7.66 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 50 R 8.68 4.84 0.00 1.90 1.91 0.00 3.32 0.00 0.00 3.25 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.72 0.00 51 V 8.37 4.20 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 0.71 0.00 0.00 0.88 0.00 0.00 52 W 8.71 4.79 0.00 3.40 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 53 N 7.65 4.91 0.00 2.62 2.10 0.00 0.00 5.85 7.13 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 54 K 7.91 4.42 0.00 1.64 1.73 0.00 1.74 0.00 0.00 1.62 0.00 0.00 2.88 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.20 1.24 7.81 55 G 8.08 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 0.00 0.00 0.00 56 E 8.46 4.08 0.00 1.89 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 0.00 2.29 2.28 0.00 57 V 6.75 3.95 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 0.66 0.00 0.00 0.82 0.00 0.00 58 F 8.06 4.92 0.00 3.29 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 59 R 8.32 5.22 0.00 1.81 1.70 0.00 3.05 0.00 0.00 3.27 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.56 0.00 60 V 8.86 5.01 2.28 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 0.85 0.00 0.00 1.14 0.00 0.00 61 V 8.21 5.35 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 1.27 0.00 0.00 0.92 0.00 0.00 *63 T 8.19 4.10 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 0.96 0.00 0.00 64 Y 8.79 4.82 0.00 2.80 2.40 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 65 E 8.93 4.70 0.00 1.82 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 2.13 2.12 0.00 66 Y 9.13 5.34 0.00 3.12 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 67 K 9.00 4.23 0.00 2.05 1.93 0.00 1.89 0.00 0.00 1.79 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.45 7.81 68 D 7.58 4.81 0.00 3.12 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 69 R 7.87 2.51 0.00 1.81 1.82 0.00 3.10 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.45 0.00 70 A 7.91 3.91 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 71 S 8.51 4.37 0.00 4.08 4.23 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 72 F 7.74 2.90 0.00 2.50 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 8.21 3.26 0.00 1.77 1.77 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 2.35 2.38 0.00 74 A 7.97 3.90 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 75 N 8.07 4.38 0.00 2.77 3.03 0.00 0.00 7.04 6.85 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 76 I 7.29 3.51 1.44 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.38 0.75 0.00 0.00 77 A 7.65 3.87 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 78 Y 8.08 3.93 0.00 3.06 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 79 L 8.11 3.78 0.00 1.64 1.62 0.82 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 80 E 8.51 3.77 0.00 2.12 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 2.30 2.22 0.00 81 D 7.93 4.25 0.00 2.52 2.57 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 82 T 7.19 3.65 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 -0.28 0.00 0.00 83 F 7.76 4.79 0.00 2.26 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 0.00 0.00 0.00 84 G 7.96 3.59 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 0.00 0.00 0.00 85 K 7.77 4.54 0.00 1.74 1.63 0.00 1.81 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.23 0.94 7.81 86 N 8.10 4.68 0.00 3.00 3.10 0.00 0.00 6.98 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 P 0.00 4.29 0.00 2.34 2.33 0.00 3.79 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 2.11 2.05 0.00 88 V 7.93 3.60 2.33 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 1.10 0.00 0.00 0.98 0.00 0.00 89 F 8.65 4.13 0.00 3.29 3.41 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 90 L 8.18 3.88 0.00 1.68 1.73 0.98 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 91 Q 8.02 4.09 0.00 2.35 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.79 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 92 L 7.63 4.11 0.00 1.91 1.68 0.97 1.12 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 93 V 6.94 4.42 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 0.19 0.00 0.00 0.46 0.00 0.00 94 T 7.72 4.00 4.49 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 1.25 0.00 0.00 95 T 7.77 4.51 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 1.22 0.00 0.00 96 A 7.41 4.14 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 97 K 8.40 4.61 0.00 1.65 1.65 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.75 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.34 1.25 7.81 98 F 9.03 5.31 0.00 2.75 2.97 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 99 T 8.77 4.85 4.28 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 1.23 0.00 0.00 100 T 8.73 5.30 4.37 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 0.00 0.00 0.00 1.42 0.00 0.00 101 S 9.36 4.78 0.00 3.86 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 0.00 102 R 8.69 4.92 0.00 1.70 1.72 0.00 3.28 0.00 0.00 3.40 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.75 0.00 103 C 8.90 4.85 0.00 3.04 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 0.00 104 L 8.05 4.69 0.00 1.35 1.39 0.77 -0.20 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 0.00 105 V 8.31 3.77 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 0.72 0.00 0.00 1.00 0.00 0.00 106 V 8.46 3.68 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 0.87 0.00 0.00 0.91 0.00 0.00 *108 E 7.85 3.95 0.00 2.16 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 2.19 2.32 0.00 109 V 8.45 3.62 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 0.75 0.00 0.00 0.94 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.