NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 H 4.6133 8.4449 117.8529 57.1274 30.4146 172.7903 4 H 3.9386 8.6894 119.0508 56.8711 26.0441 173.3747 5 H 4.4627 8.2106 115.9317 55.3266 30.7068 175.2608 6 H 4.2144 8.7553 121.5164 56.6929 30.1908 173.9787 7 H 4.7944 8.2983 125.6991 54.3564 31.7614 174.0220 8 H 4.4288 8.2224 128.6450 55.7698 30.9343 173.8281 *10 R 4.5600 8.2700 114.9785 56.4917 32.0329 174.8881 11 K 4.7744 9.2029 120.6093 54.7821 36.7825 175.2965 12 I 4.9257 8.1092 124.2273 59.4322 40.7875 173.9532 13 Y 4.6146 9.0150 129.1380 57.7642 39.9176 174.6169 14 I 4.6112 7.9739 128.6859 59.9026 36.8708 173.8921 15 A 4.3354 9.2825 128.3577 49.1018 20.5061 176.5361 16 G 4.4739 8.1327 112.9904 43.9430 0.0000 171.0822 17 P 4.2818 0.0000 0.0000 62.6454 31.4213 178.0320 18 A 3.6703 7.1116 123.7233 55.1828 18.2349 180.6716 19 V 3.4302 7.3347 114.4006 64.5080 31.0893 176.9717 20 F 4.7473 7.4128 116.8906 57.6604 39.2607 175.8539 21 N 4.5554 7.8668 118.9503 52.5223 38.9216 173.1517 22 P 4.3655 0.0000 0.0000 65.8284 31.8529 177.5457 23 D 4.3487 7.9993 117.1634 55.6464 40.2511 178.2549 *25 G 3.4682 7.8075 107.3862 43.4104 0.0000 173.8074 26 A 4.0650 8.0905 122.9056 55.5049 18.4153 180.0821 27 S 4.0472 8.4740 112.4777 61.6140 63.0278 175.9784 28 Y 3.8355 7.7398 122.6151 60.7072 38.6365 177.5313 29 Y 4.2139 8.0840 117.9422 61.0578 37.9191 178.3934 30 N 4.3001 8.5992 117.9335 56.1996 38.7654 177.5483 31 K 3.8026 7.7035 119.4865 59.2498 32.0210 179.5328 32 V 2.8399 7.1243 118.3167 65.7819 31.3600 178.1378 33 R 3.7523 8.0508 118.1267 59.3371 29.4789 178.7073 34 E 3.8682 8.0862 118.9062 59.0498 29.3784 178.6578 35 L 3.8154 7.3812 119.1348 58.1901 42.5064 178.6799 36 L 3.9484 7.8570 119.0840 57.2933 41.4516 179.1427 37 K 3.8884 8.1258 119.8225 59.5987 31.8324 178.8945 38 K 4.0938 7.5554 117.3519 58.5397 31.9873 178.0087 39 E 4.5818 7.9904 116.0501 54.8254 30.2570 175.0599 40 N 4.2563 7.8627 116.0168 54.8475 38.5290 174.3090 41 V 4.8017 7.9095 117.5789 60.2799 32.5578 172.2238 *43 P 4.2262 0.0000 0.0000 62.7334 32.5025 176.5776 44 L 4.4989 9.0611 124.8980 53.4685 43.0269 175.1626 45 I 4.2123 7.8437 125.2441 58.5860 38.7356 175.3778 46 P 4.7004 0.0000 0.0000 64.9094 31.2718 177.1600 47 T 4.3937 7.3286 104.8553 61.4805 69.3570 174.5053 48 D 4.3094 7.8043 123.6883 55.8423 41.2840 175.8927 49 N 4.1381 8.7999 120.5517 53.7140 36.3487 174.3939 50 E 3.8417 8.2087 116.8800 56.4371 30.3095 176.1931 51 A 4.4505 8.3489 129.0113 51.7603 20.0188 176.6242 52 T 4.3653 8.2576 107.5635 62.3048 70.4007 175.3085 53 E 4.5433 7.8480 121.8743 54.3486 32.0132 176.1171 54 A 4.0004 8.6429 125.6906 55.7645 18.3923 180.1140 55 L 3.9323 7.8652 116.5240 57.8038 41.6780 179.4245 56 D 4.3280 7.9849 118.5868 57.2556 40.8818 178.4307 57 I 3.6696 7.8085 120.3262 64.4075 37.0694 178.2481 58 R 3.8186 8.1572 119.5644 59.6873 29.8684 178.3129 59 Q 3.9637 8.2430 119.2294 59.1260 28.8018 178.2941 60 K 3.9896 8.0439 118.7922 59.4385 32.4608 178.8281 61 N 4.5625 8.2452 116.8589 56.3680 38.4529 177.4842 62 I 3.7130 8.0625 121.5542 64.1457 37.1333 179.2637 63 Q 4.2546 8.1342 120.2392 56.0834 28.7535 178.1979 *65 I 3.8271 7.7761 120.2185 60.7627 39.1503 178.2440 66 K 3.9174 8.0125 118.3892 59.5842 31.9295 178.1689 67 D 4.5075 8.1761 117.7920 56.3670 41.0575 176.6877 68 C 4.4861 7.3672 113.6600 58.0102 30.5024 173.0334 69 D 4.6946 8.8293 120.3458 56.0734 41.4585 176.6261 70 A 4.7656 7.7331 117.7993 50.7387 23.2179 174.9606 71 V 4.7671 8.4884 118.9842 61.3429 34.3539 174.4342 72 I 5.0172 8.5627 128.6104 59.7952 39.2378 174.2517 73 A 5.1375 9.1648 130.2101 50.0638 21.4194 174.9337 74 D 3.4502 9.0135 124.0907 52.9506 41.0734 175.4867 75 L 4.5296 7.9893 127.3638 54.4930 41.9398 177.5617 76 S 4.4850 8.2072 115.5095 57.5633 64.1641 172.3776 77 P 4.4982 0.0000 0.0000 63.6374 31.0790 175.4254 78 F 4.7532 8.8286 124.0274 57.2068 41.5642 174.6483 79 R 3.4495 9.1580 128.6191 57.1758 27.5983 174.4393 80 G 3.6701 7.7284 103.2891 44.8536 0.0000 173.5230 81 H 4.4784 8.5461 115.9925 57.1430 29.4451 175.3224 82 E 4.5640 7.9406 119.7088 54.4392 30.5204 174.2905 83 P 4.9937 0.0000 0.0000 61.4950 32.3112 176.2552 84 D 4.5834 8.4734 119.1920 54.5611 42.2580 176.7737 85 C 4.3123 8.9563 122.5350 61.2519 29.7536 176.2389 86 G 3.6690 8.3246 107.7563 48.0701 0.0000 175.5585 87 T 4.1889 8.5521 119.7612 65.6047 68.4619 176.5323 88 A 3.9593 8.1417 122.7103 55.1269 18.3778 179.2291 89 F 4.0242 8.6601 119.5397 61.7677 38.8770 177.2972 90 E 4.0353 8.3899 118.0127 59.3372 29.1816 179.4822 91 V 3.7314 8.1827 118.6891 65.7997 31.5826 178.3365 92 G 3.4491 8.0996 105.4863 47.7852 0.0000 174.8950 93 C 3.7557 7.8049 121.3738 62.1984 31.4471 175.6445 94 A 3.9267 7.9810 121.7241 55.0443 17.9588 179.3401 95 A 3.8953 8.2281 119.2726 55.4384 18.2688 179.8187 96 A 4.0032 7.8873 117.7364 54.5791 18.4446 178.7897 97 L 4.3497 7.3654 114.6883 53.6454 42.1138 176.1804 98 N 4.3599 7.8297 115.2018 54.3629 38.1830 175.2406 99 K 4.4444 7.9952 124.4067 56.8059 32.3800 180.8812 *101 V 4.0840 8.7646 127.8248 63.6303 32.5408 172.9519 102 L 5.1264 9.1941 128.2688 53.1380 44.6999 175.7170 103 T 5.4362 8.8585 112.9546 60.0177 72.5255 172.5575 104 F 6.0948 8.8495 116.7978 55.3649 42.0849 172.9349 105 T 5.0729 8.5941 112.4305 60.9813 69.8394 173.7351 106 S 4.4092 8.8498 120.9390 59.6760 63.4481 173.9190 107 D 4.5238 8.2064 120.4706 53.2577 42.1292 174.5985 108 R 4.3706 8.4696 124.4979 55.8856 30.9678 177.5324 109 R 4.2405 7.6693 118.3841 56.1755 31.7271 177.9789 110 N 5.1771 8.7031 116.7910 52.3592 38.0721 178.7939 *112 R 4.4739 8.6102 123.0838 57.3227 32.1362 177.5260 113 E 3.9778 8.1909 116.4663 59.2963 29.8833 178.2608 114 K 3.9269 8.1711 117.2710 59.7592 32.0338 178.1947 115 Y 3.9343 7.9322 113.8232 58.8294 38.1013 176.8964 116 G 3.8953 9.3504 107.1599 45.3029 0.0000 172.4996 117 S 4.4724 7.4103 111.8572 57.4747 65.0515 175.1044 118 G 3.8472 8.3705 110.0929 46.3978 0.0000 173.6638 119 V 4.8136 7.3655 111.9700 59.3200 35.7781 175.3487 120 D 4.8372 8.6694 122.3775 52.0371 41.2339 177.1000 121 K 4.0934 8.6986 117.1948 59.5191 31.1669 177.1510 122 D 4.7218 8.7144 119.3819 53.6381 40.9368 176.2151 123 N 4.3683 8.1285 115.5603 54.4188 38.0751 173.7593 124 L 4.4302 7.3623 115.4895 52.9875 42.7874 176.4756 125 R 4.4054 8.4050 121.9702 56.4780 30.7296 175.9900 126 V 4.1072 8.2547 124.4427 60.8819 32.7506 175.3931 127 E 4.0361 9.0541 127.3478 56.4428 29.8997 177.7607 128 G 4.0522 8.1130 110.3255 45.0312 0.0000 172.8439 129 F 4.6064 7.8731 111.5164 56.5452 40.3595 176.1574 130 G 3.9366 8.1628 107.2523 46.8088 0.0000 173.9010 131 L 4.5806 7.4739 117.3667 51.5387 44.8700 176.1186 132 P 4.7677 0.0000 0.0000 64.1349 31.6241 175.4727 133 F 4.8382 7.0979 112.1485 55.2986 40.3760 172.6194 134 N 4.3961 9.0668 118.2752 53.9757 39.3851 175.6360 135 L 4.2898 9.1348 129.3403 55.8701 38.6521 178.2067 *137 L 4.2431 7.5391 115.8581 54.8660 43.9681 176.5251 138 Y 4.8073 8.0460 120.9360 55.8836 39.9894 174.6858 139 D 4.6352 8.2870 124.8926 52.7777 40.1401 176.2905 140 G 3.7203 6.2050 108.3939 45.6880 0.0000 174.7949 141 V 3.5749 7.1368 119.3700 61.8806 32.0509 175.2608 142 E 3.7020 8.4285 126.7206 56.6387 29.7084 176.4938 143 V 3.7694 8.0916 125.3727 62.3265 32.2281 175.7520 144 F 4.7497 8.8168 126.5297 56.9745 39.9175 176.3161 145 D 4.8029 8.7787 121.1842 56.0404 41.5685 177.0056 146 S 4.3065 7.7974 113.4006 55.8468 67.1668 175.3169 147 F 3.2302 7.4304 123.5230 61.3159 38.9412 176.8208 148 E 4.0943 8.1070 117.7462 59.5820 29.1906 179.4288 149 S 4.1346 8.0583 113.9600 61.1152 63.1504 176.3874 150 A 2.5800 7.5104 124.0130 54.5128 18.0882 179.3846 151 F 4.1863 8.1489 119.5139 61.2488 39.3668 177.5021 152 K 3.7819 8.0268 118.3296 59.4053 31.9047 178.5698 153 Y 3.8771 7.5102 119.8559 60.4759 38.6831 177.7987 154 F 4.1204 8.1838 121.5281 61.5354 39.2838 177.0840 155 L 3.8476 7.5939 116.6933 57.7133 41.4497 179.1695 156 A 4.0379 7.6956 119.2954 53.7900 18.4373 177.6276 157 N 4.6736 7.3809 111.2720 52.7436 40.5900 174.8052 158 F 4.2667 7.9684 120.2953 54.9429 39.0782 172.2576 159 P 4.3894 0.0000 0.0000 61.7379 32.4193 177.4053 160 S 4.3504 8.4632 112.8300 58.7537 62.3459 173.8618 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 H 8.44 4.61 0.00 3.18 3.24 0.00 5.82 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 4 H 8.69 3.94 0.00 3.36 3.37 0.00 5.89 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 H 8.21 4.46 0.00 3.13 3.29 0.00 5.90 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 H 8.76 4.21 0.00 3.15 3.27 0.00 5.68 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 H 8.30 4.79 0.00 3.08 3.14 0.00 5.98 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 H 8.22 4.43 0.00 3.15 3.23 0.00 6.01 0.00 0.00 0.00 0.00 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *10 R 8.27 4.56 0.00 2.01 2.14 0.00 3.49 0.00 0.00 3.65 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.86 0.00 11 K 9.20 4.77 0.00 1.66 1.64 0.00 1.78 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.38 7.81 12 I 8.11 4.93 1.71 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.31 0.83 0.00 0.00 13 Y 9.01 4.61 0.00 3.05 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 14 I 7.97 4.61 1.79 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.93 1.19 0.00 0.00 15 A 9.28 4.34 1.41 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 0.00 0.00 16 G 8.13 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 P 0.00 4.28 0.00 1.67 1.43 0.00 3.44 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.69 0.00 18 A 7.11 3.67 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 V 7.33 3.43 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 -0.45 0.00 0.00 0.71 0.00 0.00 20 F 7.41 4.75 0.00 3.28 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 21 N 7.87 4.56 0.00 2.82 2.79 0.00 0.00 6.92 7.95 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 22 P 0.00 4.37 0.00 2.04 2.16 0.00 3.68 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 2.05 2.13 0.00 23 D 8.00 4.35 0.00 2.82 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 *25 G 7.81 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 A 8.09 4.07 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 0.00 0.00 27 S 8.47 4.05 0.00 4.04 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 28 Y 7.74 3.84 0.00 2.84 2.67 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 29 Y 8.08 4.21 0.00 2.95 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 N 8.60 4.30 0.00 2.82 2.81 0.00 0.00 6.99 7.05 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 31 K 7.70 3.80 0.00 1.68 1.59 0.00 1.57 0.00 0.00 1.48 0.00 0.00 2.85 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.35 1.47 7.81 32 V 7.12 2.84 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 0.69 0.00 0.00 -0.71 0.00 0.00 33 R 8.05 3.75 0.00 1.92 1.89 0.00 3.13 0.00 0.00 3.03 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.74 0.00 34 E 8.09 3.87 0.00 2.06 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 2.26 2.27 0.00 35 L 7.38 3.82 0.00 1.69 1.58 1.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 36 L 7.86 3.95 0.00 1.69 1.80 -0.01 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 37 K 8.13 3.89 0.00 2.01 1.94 0.00 1.51 0.00 0.00 1.62 0.00 0.00 3.01 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.53 7.81 38 K 7.56 4.09 0.00 1.81 1.92 0.00 1.76 0.00 0.00 1.74 0.00 0.00 3.05 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.50 1.71 7.81 39 E 7.99 4.58 0.00 2.23 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 0.00 2.54 2.73 0.00 40 N 7.86 4.26 0.00 2.86 2.94 0.00 0.00 6.90 8.80 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 41 V 7.91 4.80 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 0.88 0.00 0.00 1.30 0.00 0.00 *43 P 0.00 4.23 0.00 2.01 1.96 0.00 3.74 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.89 0.00 44 L 9.06 4.50 0.00 1.74 1.78 0.98 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 45 I 7.84 4.21 1.70 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.40 -0.18 0.00 0.00 46 P 0.00 4.70 0.00 1.95 2.24 0.00 3.33 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.74 0.00 47 T 7.33 4.39 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 1.25 0.00 0.00 48 D 7.80 4.31 0.00 2.78 2.59 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 49 N 8.80 4.14 0.00 2.81 2.85 0.00 0.00 6.99 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 E 8.21 3.84 0.00 2.13 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 2.28 2.30 0.00 51 A 8.35 4.45 1.25 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 0.00 0.00 0.00 52 T 8.26 4.37 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 1.21 0.00 0.00 53 E 7.85 4.54 0.00 2.21 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 2.33 2.35 0.00 54 A 8.64 4.00 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 55 L 7.87 3.93 0.00 1.70 1.73 0.92 1.09 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 56 D 7.98 4.33 0.00 2.85 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 57 I 7.81 3.67 2.02 0.00 0.00 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 1.40 0.69 0.91 0.00 0.00 58 R 8.16 3.82 0.00 1.79 2.06 0.00 2.93 0.00 0.00 3.04 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.51 0.00 59 Q 8.24 3.96 0.00 2.32 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 60 K 8.04 3.99 0.00 1.92 1.87 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.59 1.62 7.81 61 N 8.25 4.56 0.00 3.02 2.95 0.00 0.00 7.01 7.20 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 62 I 8.06 3.71 2.01 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.83 0.91 0.00 0.00 63 Q 8.13 4.25 0.00 2.25 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.39 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 *65 I 7.78 3.83 1.79 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.05 0.78 0.00 0.00 66 K 8.01 3.92 0.00 1.89 1.87 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.55 7.81 67 D 8.18 4.51 0.00 2.66 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 68 C 7.37 4.49 0.00 3.26 2.98 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 69 D 8.83 4.69 0.00 2.38 1.54 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 0.00 0.00 0.00 0.00 70 A 7.73 4.77 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 71 V 8.49 4.77 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 1.30 0.00 0.00 1.07 0.00 0.00 72 I 8.56 5.02 1.85 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.96 0.75 0.00 0.00 73 A 9.16 5.14 1.21 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 0.00 0.00 74 D 9.01 3.45 0.00 2.51 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 0.00 0.00 0.00 0.00 75 L 7.99 4.53 0.00 1.36 1.09 0.13 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 76 S 8.21 4.49 0.00 3.80 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 77 P 0.00 4.50 0.00 2.21 2.17 0.00 3.78 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.04 0.00 78 F 8.83 4.75 0.00 2.84 3.03 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 79 R 9.16 3.45 0.00 1.51 1.66 0.00 2.55 0.00 0.00 2.85 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.50 0.00 80 G 7.73 3.67 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 0.00 81 H 8.55 4.48 0.00 2.95 3.22 0.00 5.70 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 E 7.94 4.56 0.00 2.10 1.96 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 2.57 2.39 0.00 83 P 0.00 4.99 0.00 1.96 1.86 0.00 3.81 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 1.85 2.19 0.00 84 D 8.47 4.58 0.00 2.27 2.37 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 0.00 85 C 8.96 4.31 0.00 3.25 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 86 G 8.32 3.67 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 0.00 87 T 8.55 4.19 4.33 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 1.15 0.00 0.00 88 A 8.14 3.96 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 89 F 8.66 4.02 0.00 3.15 3.26 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 90 E 8.39 4.04 0.00 2.46 2.24 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 2.56 2.68 0.00 91 V 8.18 3.73 2.18 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 1.07 0.00 0.00 0.99 0.00 0.00 92 G 8.10 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 0.00 0.00 0.00 93 C 7.80 3.76 0.00 2.68 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 94 A 7.98 3.93 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 95 A 8.23 3.90 1.36 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 0.00 0.00 0.00 96 A 7.89 4.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.37 4.35 0.00 1.72 1.69 0.89 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 98 N 7.83 4.36 0.00 2.88 2.90 0.00 0.00 6.91 7.77 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 99 K 8.00 4.44 0.00 1.67 1.10 0.00 1.92 0.00 0.00 1.68 0.00 0.00 2.92 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.45 1.52 7.81 *101 V 8.76 4.08 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 1.00 0.00 0.00 102 L 9.19 5.13 0.00 1.66 1.67 1.20 0.39 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 0.00 103 T 8.86 5.44 4.27 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 0.00 0.00 0.00 1.25 0.00 0.00 104 F 8.85 6.09 0.00 3.46 3.34 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 0.00 0.00 0.00 105 T 8.59 5.07 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 1.40 0.00 0.00 106 S 8.85 4.41 0.00 4.16 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 0.00 107 D 8.21 4.52 0.00 2.66 2.63 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 0.00 0.00 0.00 0.00 108 R 8.47 4.37 0.00 1.83 1.92 0.00 3.56 0.00 0.00 3.36 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.73 0.00 109 R 7.67 4.24 0.00 1.90 1.92 0.00 3.11 0.00 0.00 3.16 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.70 0.00 110 N 8.70 5.18 0.00 2.70 2.30 0.00 0.00 6.88 7.21 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 *112 R 8.61 4.47 0.00 1.89 2.02 0.00 3.07 0.00 0.00 3.30 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.79 0.00 113 E 8.19 3.98 0.00 2.09 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 2.30 2.31 0.00 114 K 8.17 3.93 0.00 1.60 1.25 0.00 1.72 0.00 0.00 1.70 0.00 0.00 3.30 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.39 1.50 7.81 115 Y 7.93 3.93 0.00 2.95 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 0.00 116 G 9.35 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 0.00 117 S 7.41 4.47 0.00 3.81 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 0.00 118 G 8.37 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 0.00 119 V 7.37 4.81 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 0.76 0.00 0.00 0.93 0.00 0.00 120 D 8.67 4.84 0.00 2.93 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 0.00 121 K 8.70 4.09 0.00 1.91 2.05 0.00 1.56 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.46 1.49 7.81 122 D 8.71 4.72 0.00 2.80 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 0.00 123 N 8.13 4.37 0.00 2.84 2.88 0.00 0.00 7.06 7.14 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 0.00 124 L 7.36 4.43 0.00 2.01 1.51 0.91 0.89 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 0.00 125 R 8.41 4.41 0.00 1.67 1.85 0.00 3.18 0.00 0.00 3.15 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.61 0.00 126 V 8.25 4.11 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 0.70 0.00 0.00 0.45 0.00 0.00 127 E 9.05 4.04 0.00 2.00 2.18 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 2.50 2.42 0.00 128 G 8.11 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 0.00 0.00 0.00 129 F 7.87 4.61 0.00 2.95 2.98 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 0.00 130 G 8.16 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 0.00 0.00 0.00 0.00 131 L 7.47 4.58 0.00 1.56 1.22 0.76 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 132 P 0.00 4.77 0.00 1.75 2.06 0.00 2.73 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.33 0.00 133 F 7.10 4.84 0.00 3.08 3.15 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 0.00 134 N 9.07 4.40 0.00 2.80 2.92 0.00 0.00 6.94 7.78 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 0.00 135 L 9.13 4.29 0.00 1.77 1.75 0.77 -0.12 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 *137 L 7.54 4.24 0.00 1.82 1.55 0.69 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 138 Y 8.05 4.81 0.00 3.03 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 0.00 139 D 8.29 4.64 0.00 2.68 2.62 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 0.00 140 G 6.20 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 0.00 141 V 7.14 3.57 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 0.36 0.00 0.00 0.90 0.00 0.00 142 E 8.43 3.70 0.00 1.78 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 1.77 2.15 0.00 143 V 8.09 3.77 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 1.04 0.00 0.00 1.10 0.00 0.00 144 F 8.82 4.75 0.00 3.47 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 0.00 145 D 8.78 4.80 0.00 2.78 2.83 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 0.00 146 S 7.80 4.31 0.00 3.97 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 0.00 147 F 7.43 3.23 0.00 2.77 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 E 8.11 4.09 0.00 2.10 2.03 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 2.43 2.50 0.00 149 S 8.06 4.13 0.00 4.19 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 0.00 150 A 7.51 2.58 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 0.00 151 F 8.15 4.19 0.00 2.72 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 0.00 152 K 8.03 3.78 0.00 1.95 1.79 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.93 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.43 1.67 7.81 153 Y 7.51 3.88 0.00 2.81 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 0.00 154 F 8.18 4.12 0.00 3.25 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 0.00 155 L 7.59 3.85 0.00 1.57 1.54 0.50 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 156 A 7.70 4.04 1.14 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 0.00 157 N 7.38 4.67 0.00 2.36 2.58 0.00 0.00 6.67 7.26 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 0.00 158 F 7.97 4.27 0.00 2.30 1.53 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 0.00 159 P 0.00 4.39 0.00 2.13 1.93 0.00 3.45 0.00 0.00 3.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.79 0.00 160 S 8.46 4.35 0.00 3.93 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 * Residues marked with a * may have inaccurate shift predictions.