NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 H 4.4992 8.3027 117.8167 55.8749 30.5835 172.8618 -1 H 4.3062 7.9747 120.2600 55.7489 32.1798 173.9006 2 K 3.5227 9.2474 113.4555 58.8182 33.1019 176.6142 3 E 3.9606 8.0531 118.0937 59.5362 29.4690 179.0777 4 I 3.8755 7.4435 119.1460 64.4857 37.1553 178.1122 5 A 4.1884 7.8586 120.8117 55.6892 18.3592 179.6951 6 T 3.8980 7.8163 113.4719 66.9144 68.4355 176.5440 7 E 4.2824 8.1452 117.6174 57.6441 29.6799 176.9627 8 Y 4.7998 7.6515 114.8487 56.9611 39.1912 175.4360 9 S 3.8537 7.8022 113.2470 59.6127 60.9426 172.3127 10 F 4.6662 8.5251 118.3308 57.2883 39.9484 175.8209 11 I 4.6932 8.8681 124.3405 58.9175 39.8556 175.0166 12 K 3.1561 8.8880 128.3672 57.5493 32.1734 175.0086 13 Y 4.5459 9.1545 128.6934 59.5038 40.4985 174.9084 14 T 4.4637 7.5847 110.7753 61.1719 70.9113 171.0826 15 E 5.0715 8.6283 126.2561 54.5619 31.5111 175.2659 16 L 4.7669 8.7160 126.7786 54.2612 43.5199 175.5878 17 E 4.7749 8.1858 116.2440 55.7770 32.4980 174.4878 18 L 4.7254 8.4849 121.3967 54.1134 42.9192 176.8570 19 D 4.7542 9.2000 123.6568 52.0911 40.9954 176.9666 20 D 4.3850 8.5083 118.0302 56.9478 40.7177 177.2896 21 N 4.5523 8.3128 114.4610 53.1604 38.9947 175.5661 22 G 3.8975 8.4588 106.9489 45.6779 0.0000 173.3918 23 S 4.8951 8.3905 113.6268 55.6594 65.6561 173.0721 24 I 4.4859 8.0810 122.1204 60.8827 37.5144 176.3750 25 K 4.1665 8.7830 126.8126 56.5268 32.5154 177.1876 26 Q 4.2592 8.6529 122.2545 56.0899 29.5978 175.5337 27 L 4.6620 8.3154 120.5364 53.3606 44.5586 176.8558 28 S 4.7848 8.1920 112.4781 57.4523 62.6645 173.7671 29 I 4.4702 7.1247 120.3013 58.9315 40.4009 174.4672 30 P 4.2228 0.0000 0.0000 63.2971 31.6271 175.8420 31 N 4.7518 8.5026 120.5655 53.0647 40.0256 173.8251 32 K 4.7337 7.9034 119.9117 54.7559 36.5689 174.9778 33 Y 4.8947 8.2933 118.9892 56.6853 41.9375 174.8759 34 N 4.2666 8.5372 117.8368 54.8645 37.7817 173.1082 35 V 4.9924 8.1705 112.6274 59.2599 36.9826 175.6338 36 I 4.7531 8.4139 124.3741 60.8647 38.4500 174.6173 37 Y 5.5880 8.8393 124.9771 55.1871 41.3633 174.3145 38 A 5.0018 9.3724 122.9342 50.2608 22.2209 174.9807 39 I 4.3376 8.3962 122.8624 59.5024 39.3420 174.7406 40 A 4.9090 8.8082 128.3413 49.9829 22.4782 174.8116 41 I 4.6905 8.3728 122.2579 59.6835 40.3667 175.9026 42 N 4.0703 9.7390 126.7934 54.6137 36.5471 174.7871 43 D 4.4162 8.2202 112.3360 54.5765 38.9392 173.5190 44 E 4.6201 7.5792 120.9778 53.6514 31.3357 174.9230 45 L 4.0972 8.5128 129.1965 55.3154 42.3990 176.5821 46 V 3.9060 8.0406 118.6018 61.4331 34.4570 174.9178 47 Y 4.9384 7.1660 120.2007 56.3202 42.2360 173.0164 48 I 4.4360 7.5443 126.6005 59.3245 39.7740 174.8922 49 G 3.7694 8.1352 113.3589 43.9172 0.0000 170.9982 50 K 5.3167 8.3265 117.8221 55.5416 35.7000 175.4352 51 T 4.7327 8.7604 114.9178 61.2843 70.8976 174.2979 52 K 4.2598 8.8685 125.2257 58.2206 34.0290 176.0449 53 N 4.6372 8.3282 118.2326 50.7410 40.3722 174.2830 54 L 3.7637 8.6127 129.1636 57.8529 42.1537 178.5382 55 R 3.8118 8.0957 118.7330 59.3054 30.0096 178.4589 56 K 3.9269 8.2591 119.4060 59.3937 32.1957 178.8010 57 R 3.7478 7.9246 119.0139 59.4722 29.9047 178.6349 58 I 3.6466 7.7716 119.7278 64.3718 37.0387 178.2043 59 N 4.3008 8.2428 117.3346 56.1663 38.2079 176.8716 60 Y 3.9116 7.8969 121.1981 60.9527 38.6654 177.7469 61 Y 4.2237 7.6193 116.3772 60.9144 37.9875 178.3091 62 R 4.1483 8.0826 118.9201 59.0826 30.6197 178.3289 63 T 4.3501 7.6886 107.0021 61.9948 69.7439 176.2887 64 A 3.7204 7.7992 124.3134 54.8684 17.9652 179.2112 65 I 3.5648 7.5627 116.2064 64.1167 38.0813 177.0517 66 N 4.4201 8.0371 115.6100 53.1439 39.1059 174.9162 67 R 3.7650 7.7881 118.5226 56.6356 28.3196 177.2291 68 K 3.8252 8.2311 119.4028 58.8620 32.8958 175.4269 69 D 4.7209 7.7869 119.5717 52.2225 40.8443 176.6311 70 K 4.1071 8.6233 127.3317 58.7612 32.2291 178.2272 71 T 4.3658 8.2641 107.7064 61.7652 69.5785 175.4058 72 S 4.3315 7.7319 118.6795 58.0283 63.4695 173.4918 73 D 4.4558 8.7938 123.8708 54.6618 40.9059 176.4475 74 S 4.6869 8.5299 121.3815 58.4273 63.6874 175.7088 75 T 3.7389 8.3965 115.4825 65.1947 68.4472 176.5946 76 K 3.4848 7.8964 120.9713 58.8096 32.1863 179.0373 77 S 4.2260 8.2421 112.8215 61.4271 62.3082 175.9771 78 A 3.9690 8.2028 123.6133 55.2080 18.1450 179.6700 79 L 3.8195 7.7088 117.4438 57.7507 41.4775 179.8678 80 I 3.9415 7.8622 119.9854 64.7670 36.9778 178.2237 81 H 4.2227 8.4598 117.1187 58.7933 28.4940 178.0443 82 S 4.1200 8.3399 116.9187 61.4496 62.6323 176.5275 83 A 4.2014 8.1268 123.3860 55.3387 18.1592 179.7453 84 L 3.9519 8.0005 117.5031 57.7963 41.4617 179.6120 85 K 3.9757 8.2619 119.2995 59.1052 32.1994 177.7087 86 E 4.3728 7.9650 115.2096 56.3084 29.9264 177.2703 87 G 3.9042 8.0040 108.0318 45.8137 0.0000 173.9512 88 S 4.6022 7.8257 115.0845 57.6821 64.1431 173.6913 89 K 4.3097 9.0807 124.0653 55.8425 33.5644 175.6033 90 V 4.8340 8.4426 126.6270 61.2491 34.2042 173.7967 91 E 5.3274 9.3029 127.2577 54.6130 33.7386 174.7486 92 F 5.2464 9.2363 121.3694 56.1419 41.6003 174.4085 93 Y 5.2906 9.5918 121.0504 56.2671 41.2291 174.5816 94 A 5.3829 9.1909 123.0705 50.2915 22.8587 174.8231 95 R 4.6360 9.0559 122.8271 54.2609 32.4098 174.6618 96 Q 4.5181 8.7275 128.1770 56.3550 29.8653 174.6919 97 C 5.2204 8.5113 125.1095 58.5266 31.6009 171.3629 98 F 4.9859 8.2553 112.9259 56.6310 41.0132 172.5850 99 N 5.4720 9.1130 114.8380 51.7444 41.4027 174.2695 100 L 4.9034 9.0405 122.4985 53.4221 45.0114 176.2226 101 S 4.6056 8.2879 118.7577 57.1361 66.3983 172.5923 *103 T 4.8506 8.5663 116.0831 64.3950 68.8077 172.9626 104 N 5.2938 8.1263 124.3727 50.9899 40.0753 174.3087 105 E 4.2040 8.8335 116.0253 59.9825 29.8328 178.7437 106 L 4.2148 8.4258 118.3652 55.7149 42.9481 177.3780 107 G 4.1350 6.5876 109.7377 46.9224 0.0000 170.8423 108 T 4.8387 8.1831 120.8900 61.8147 72.0473 172.5792 *110 T 4.3933 8.1581 117.0439 64.0504 69.8240 173.6545 111 I 4.5657 8.9528 125.2324 58.9979 41.5259 173.8994 112 A 4.8038 8.4751 131.1616 51.3032 19.4646 178.3814 113 T 3.8139 8.8125 114.1135 63.3980 69.3952 176.6369 114 I 3.6796 7.7650 116.9677 64.4263 37.0317 177.6743 115 D 4.3709 7.9623 119.6668 56.8374 40.6203 178.2461 116 L 4.1767 7.5384 118.4348 57.4455 42.1747 178.5144 117 E 4.0603 8.4358 118.3549 58.7369 29.5251 178.6884 118 A 4.0858 8.1079 120.9927 55.1567 18.4473 177.9843 119 P 4.2135 0.0000 0.0000 65.6303 31.3933 178.9554 120 L 3.8841 7.7184 117.4506 57.6794 41.5713 179.3077 121 F 3.7966 8.2538 117.9907 60.3815 38.7204 177.8666 122 I 3.7278 7.7886 119.4941 64.4093 36.7198 178.7303 123 K 3.9511 7.7530 118.1338 59.1272 31.8611 178.9419 124 L 3.9487 7.4436 120.1386 57.4588 42.0534 178.0971 125 F 4.9195 8.0859 115.6436 56.5236 40.9262 175.5000 126 N 4.2444 8.3156 115.3560 53.7104 36.5872 172.9376 127 P 4.2411 0.0000 0.0000 61.6100 32.7136 176.3555 128 P 4.3178 0.0000 0.0000 65.5993 31.3087 177.4368 129 W 4.7547 8.3834 115.7845 57.7410 29.5570 176.4898 130 N 4.9427 8.1974 116.1939 52.6450 38.9917 175.1982 131 I 4.1008 8.2206 112.2102 61.1803 37.9787 175.6175 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 8.30 4.50 0.00 3.09 3.32 0.00 5.58 0.00 0.00 0.00 0.00 7.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1 H 7.97 4.31 0.00 3.23 3.16 0.00 5.97 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 K 9.25 3.52 0.00 1.94 1.95 0.00 1.79 0.00 0.00 1.83 0.00 0.00 3.13 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.27 1.45 7.81 3 E 8.05 3.96 0.00 2.02 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 2.44 2.49 0.00 4 I 7.44 3.88 1.51 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.68 0.53 0.00 0.00 5 A 7.86 4.19 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 6 T 7.82 3.90 4.42 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 1.24 0.00 0.00 7 E 8.15 4.28 0.00 1.88 1.66 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 2.33 2.45 0.00 8 Y 7.65 4.80 0.00 3.68 3.38 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 0.00 0.00 0.00 0.00 9 S 7.80 3.85 0.00 4.14 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 10 F 8.53 4.67 0.00 2.99 3.18 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 11 I 8.87 4.69 1.99 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 1.14 0.99 0.00 0.00 12 K 8.89 3.16 0.00 1.22 1.55 0.00 1.59 0.00 0.00 1.51 0.00 0.00 2.77 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.18 0.83 7.81 13 Y 9.15 4.55 0.00 3.07 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 14 T 7.58 4.46 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 1.26 0.00 0.00 15 E 8.63 5.07 0.00 1.98 1.78 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 2.21 2.41 0.00 16 L 8.72 4.77 0.00 1.63 1.61 1.17 0.77 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 17 E 8.19 4.77 0.00 1.99 1.99 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 2.22 2.29 0.00 18 L 8.48 4.73 0.00 1.66 1.64 0.94 1.03 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 19 D 9.20 4.75 0.00 2.82 2.82 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 20 D 8.51 4.39 0.00 2.69 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 21 N 8.31 4.55 0.00 2.83 2.85 0.00 0.00 7.05 7.65 0.00 0.00 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 G 8.46 3.90 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 0.00 0.00 0.00 23 S 8.39 4.90 0.00 3.98 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 24 I 8.08 4.49 1.87 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 1.26 0.47 0.95 0.00 0.00 25 K 8.78 4.17 0.00 1.60 1.73 0.00 1.80 0.00 0.00 1.69 0.00 0.00 2.90 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.47 1.59 7.81 26 Q 8.65 4.26 0.00 1.90 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.82 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 27 L 8.32 4.66 0.00 1.54 1.46 0.86 0.79 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 28 S 8.19 4.78 0.00 3.90 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 29 I 7.12 4.47 1.61 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.56 0.55 0.00 0.00 30 P 0.00 4.22 0.00 2.10 2.07 0.00 3.63 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.12 0.00 31 N 8.50 4.75 0.00 2.71 2.57 0.00 0.00 7.12 6.68 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 32 K 7.90 4.73 0.00 1.33 1.49 0.00 1.62 0.00 0.00 1.83 0.00 0.00 2.91 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 Y 8.29 4.89 0.00 2.79 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 34 N 8.54 4.27 0.00 2.92 2.82 0.00 0.00 7.09 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 35 V 8.17 4.99 2.22 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 0.81 0.00 0.00 0.99 0.00 0.00 36 I 8.41 4.75 1.74 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 1.34 1.01 0.78 0.00 0.00 37 Y 8.84 5.59 0.00 3.36 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 38 A 9.37 5.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.40 4.34 1.52 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.78 0.38 0.00 0.00 40 A 8.81 4.91 1.05 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 0.00 0.00 41 I 8.37 4.69 1.69 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.52 0.90 0.00 0.00 42 N 9.74 4.07 0.00 2.77 2.84 0.00 0.00 7.15 7.81 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 43 D 8.22 4.42 0.00 2.82 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 44 E 7.58 4.62 0.00 1.91 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 2.02 2.12 0.00 45 L 8.51 4.10 0.00 1.10 1.19 0.51 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 46 V 8.04 3.91 0.67 0.00 0.00 0.00 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 -0.41 0.00 0.00 47 Y 7.17 4.94 0.00 2.97 2.61 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 48 I 7.54 4.44 1.62 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.10 0.72 0.00 0.00 49 G 8.14 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 50 K 8.33 5.32 0.00 1.75 1.74 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.74 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.30 1.44 7.81 51 T 8.76 4.73 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 1.30 0.00 0.00 52 K 8.87 4.26 0.00 1.81 1.91 0.00 1.71 0.00 0.00 1.76 0.00 0.00 2.81 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.55 1.46 7.81 53 N 8.33 4.64 0.00 2.77 2.64 0.00 0.00 6.67 6.69 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 54 L 8.61 3.76 0.00 1.50 1.24 0.66 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 55 R 8.10 3.81 0.00 2.05 1.83 0.00 3.16 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 56 K 8.26 3.93 0.00 2.00 1.86 0.00 1.70 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.42 1.44 7.81 57 R 7.92 3.75 0.00 1.86 1.84 0.00 3.15 0.00 0.00 2.75 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.52 0.00 58 I 7.77 3.65 1.76 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.07 0.67 0.00 0.00 59 N 8.24 4.30 0.00 2.94 2.86 0.00 0.00 6.65 6.75 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 60 Y 7.90 3.91 0.00 2.95 2.82 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 61 Y 7.62 4.22 0.00 3.26 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 62 R 8.08 4.15 0.00 1.90 2.00 0.00 3.10 0.00 0.00 3.46 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.83 0.00 63 T 7.69 4.35 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 1.23 0.00 0.00 64 A 7.80 3.72 0.74 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 0.00 0.00 65 I 7.56 3.56 1.62 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.59 0.75 0.00 0.00 66 N 8.04 4.42 0.00 2.82 2.81 0.00 0.00 7.10 7.35 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 67 R 7.79 3.76 0.00 1.92 1.96 0.00 3.14 0.00 0.00 3.12 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 68 K 8.23 3.83 0.00 1.69 1.83 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.43 7.81 69 D 7.79 4.72 0.00 2.73 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 70 K 8.62 4.11 0.00 1.79 1.86 0.00 1.79 0.00 0.00 1.84 0.00 0.00 3.16 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.37 7.81 71 T 8.26 4.37 4.26 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 1.22 0.00 0.00 72 S 7.73 4.33 0.00 4.13 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 73 D 8.79 4.46 0.00 2.68 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 74 S 8.53 4.69 0.00 4.07 4.01 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 75 T 8.40 3.74 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 1.20 0.00 0.00 76 K 7.90 3.48 0.00 1.91 1.78 0.00 0.99 0.00 0.00 0.77 0.00 0.00 2.96 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.24 1.24 7.81 77 S 8.24 4.23 0.00 3.99 4.02 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 78 A 8.20 3.97 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 79 L 7.71 3.82 0.00 0.84 0.96 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 80 I 7.86 3.94 2.10 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 1.74 0.99 0.99 0.00 0.00 81 H 8.46 4.22 0.00 3.30 3.36 0.00 5.62 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 82 S 8.34 4.12 0.00 4.02 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 83 A 8.13 4.20 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 84 L 8.00 3.95 0.00 1.86 1.73 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 85 K 8.26 3.98 0.00 1.97 1.98 0.00 1.81 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.47 7.81 86 E 7.96 4.37 0.00 2.19 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 0.00 2.58 2.30 0.00 87 G 8.00 3.90 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 0.00 0.00 0.00 88 S 7.83 4.60 0.00 3.96 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 89 K 9.08 4.31 0.00 1.84 1.67 0.00 1.58 0.00 0.00 1.58 0.00 0.00 2.77 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.42 1.55 7.81 90 V 8.44 4.83 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 1.12 0.00 0.00 0.97 0.00 0.00 91 E 9.30 5.33 0.00 2.03 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 2.21 2.27 0.00 92 F 9.24 5.25 0.00 3.11 3.12 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 93 Y 9.59 5.29 0.00 2.77 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 94 A 9.19 5.38 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 0.00 0.00 0.00 0.00 0.00 95 R 9.06 4.64 0.00 0.67 1.15 0.00 3.00 0.00 0.00 2.81 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.31 0.00 96 Q 8.73 4.52 0.00 2.13 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.81 6.52 0.00 0.00 0.00 0.00 0.00 2.40 2.54 0.00 97 C 8.51 5.22 0.00 3.18 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 98 F 8.26 4.99 0.00 3.16 3.12 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 99 N 9.11 5.47 0.00 2.66 2.75 0.00 0.00 6.58 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 0.00 100 L 9.04 4.90 0.00 1.47 1.56 0.93 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 101 S 8.29 4.61 0.00 3.82 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 *103 T 8.57 4.85 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 1.29 0.00 0.00 104 N 8.13 5.29 0.00 2.90 2.94 0.00 0.00 6.26 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 0.00 105 E 8.83 4.20 0.00 1.96 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 0.00 2.32 2.40 0.00 106 L 8.43 4.21 0.00 1.81 1.71 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 107 G 6.59 4.14 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 0.00 0.00 0.00 108 T 8.18 4.84 4.24 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 1.22 0.00 0.00 *110 T 8.16 4.39 4.24 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 1.27 0.00 0.00 111 I 8.95 4.57 1.84 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 1.10 1.07 0.88 0.00 0.00 112 A 8.48 4.80 1.22 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 0.00 0.00 113 T 8.81 3.81 3.94 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 0.16 0.00 0.00 114 I 7.77 3.68 1.89 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 1.63 0.78 1.02 0.00 0.00 115 D 7.96 4.37 0.00 2.80 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 0.00 116 L 7.54 4.18 0.00 1.70 1.66 0.85 0.87 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 0.00 117 E 8.44 4.06 0.00 2.11 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 2.28 2.49 0.00 118 A 8.11 4.09 1.38 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 0.00 0.00 0.00 0.00 0.00 0.00 119 P 0.00 4.21 0.00 2.13 2.09 0.00 3.64 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.16 0.00 120 L 7.72 3.88 0.00 1.57 1.43 0.79 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 121 F 8.25 3.80 0.00 3.15 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 0.00 122 I 7.79 3.73 1.98 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.67 0.90 0.00 0.00 123 K 7.75 3.95 0.00 1.66 1.81 0.00 1.66 0.00 0.00 1.59 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.52 7.81 124 L 7.44 3.95 0.00 1.36 1.34 0.80 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 125 F 8.09 4.92 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 0.00 126 N 8.32 4.24 0.00 2.89 2.87 0.00 0.00 7.02 8.44 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 0.00 127 P 0.00 4.24 0.00 2.12 1.79 0.00 3.64 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 2.03 2.13 0.00 128 P 0.00 4.32 0.00 2.05 2.24 0.00 3.58 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 2.08 0.00 129 W 8.38 4.75 0.00 3.58 3.21 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 0.00 130 N 8.20 4.94 0.00 2.93 2.79 0.00 0.00 6.89 7.25 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 0.00 131 I 8.22 4.10 1.92 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.64 0.98 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.