NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4828 8.3049 120.3305 55.4656 33.3254 174.3642 2 M 4.5200 8.5690 123.3032 52.8535 34.6852 170.0771 3 V 4.3014 8.3176 122.1654 61.0105 34.0511 174.2415 4 W 4.7194 8.9531 135.0000 57.4578 31.1221 175.4060 5 T 4.1327 8.5204 123.9872 61.5448 66.9583 172.6550 6 P 4.4663 0.0000 0.0000 63.6836 32.2319 176.0068 7 V 4.1997 7.2255 118.6661 61.0991 33.2545 174.9031 8 N 4.6769 8.4310 122.6389 52.4892 38.2730 174.8745 9 N 5.0027 8.1719 125.0943 52.7423 39.7128 174.6638 10 K 3.9570 8.1229 115.5457 56.4169 32.8884 176.4724 11 M 4.9062 7.9821 120.5089 53.8069 35.3636 175.0558 12 F 4.9895 8.4819 117.0241 57.5038 41.1996 176.8188 13 E 3.5055 8.4364 121.1762 57.0234 27.7689 175.0219 14 T 3.8189 8.3640 121.1280 66.6749 68.8536 174.1821 15 F 4.5959 9.0459 124.2313 57.5566 36.7487 176.3465 16 S 4.5190 8.2297 114.6230 60.3486 63.0129 174.4757 17 Y 4.3632 8.2917 117.4635 58.2437 38.1257 175.1479 18 L 4.6360 7.6558 120.8639 52.1467 43.3867 174.5290 19 P 4.4180 0.0000 0.0000 62.1090 31.6228 174.6162 20 P 4.3382 0.0000 0.0000 62.8509 31.8103 176.1830 21 L 4.0978 8.3610 122.4023 54.4335 42.2690 177.9703 22 T 4.1531 8.2549 114.2296 61.4045 70.9485 175.0037 23 D 4.3645 8.6015 121.3095 57.6815 40.9233 178.8171 24 E 3.9725 8.1028 119.2520 59.2798 29.6808 178.7882 25 Q 3.9390 7.8433 117.9338 58.8289 28.7381 178.5957 26 I 3.7357 7.9829 120.7421 64.4040 37.1834 178.3294 27 A 4.0414 8.2133 121.3389 55.0994 18.1367 179.5932 28 A 4.0003 7.8881 119.0658 55.2370 18.4435 179.8106 29 Q 4.0823 8.0936 116.7053 59.1302 28.8334 179.2280 30 V 3.7123 8.1497 119.2122 66.1848 31.5970 177.4995 31 D 4.4269 8.2587 118.6311 57.7987 40.5961 178.2194 32 Y 4.1758 8.1555 119.6514 60.9180 38.8013 178.3926 33 I 3.8778 7.9762 120.4639 64.5524 37.4176 178.6460 34 V 3.5446 7.8937 118.7415 65.9437 31.1638 177.9371 35 A 3.9617 8.3878 119.5932 54.2841 18.2479 178.2605 36 N 4.1357 6.9318 112.7278 52.0514 38.8126 175.6967 37 G 3.7652 7.1859 107.8924 45.9244 0.0000 173.9582 38 W 5.0002 7.4933 118.7830 55.9411 30.8704 176.2538 39 I 4.4729 9.1309 123.2735 59.3701 37.7356 173.9612 40 P 4.8799 0.0000 0.0000 63.1577 32.7505 174.8871 41 C 5.0159 9.0496 121.0648 58.3521 35.6591 172.2980 42 L 5.3628 8.7446 122.8928 53.1173 44.6504 175.2353 43 E 5.6246 9.2316 121.2500 54.7439 33.8325 174.7840 44 F 5.5875 9.4147 116.8834 55.2148 42.2277 173.2577 45 A 4.4503 8.7066 121.6349 50.3670 21.4629 176.8003 46 T 4.4964 8.5740 111.2979 61.6505 70.9725 174.7981 47 D 4.8444 7.0245 120.6407 54.6061 41.1729 178.6876 48 H 4.2527 8.8738 128.3358 57.0455 28.4201 174.8118 49 G 2.9319 8.2203 112.8236 45.0169 0.0000 172.7061 50 F 5.0836 7.3816 116.9556 54.7964 42.7117 174.8540 51 V 4.2082 8.4119 122.7723 63.8895 32.2240 174.4407 52 Y 4.9530 8.7272 123.9052 56.5710 42.0460 173.5398 53 R 4.7144 8.7454 117.2325 55.2438 32.1093 174.6606 54 E 4.4316 9.5790 124.5716 57.9557 30.6957 176.9654 55 H 4.6833 8.3191 112.6739 57.1194 29.6550 174.3094 56 H 4.5071 7.6077 116.1553 55.3811 32.0888 172.4832 57 N 4.8817 7.8309 118.1804 52.4786 40.5054 175.0627 58 S 4.3524 7.5181 113.6468 56.6568 64.1111 171.6787 59 P 4.3002 0.0000 0.0000 64.2482 31.2688 177.3945 60 G 3.9531 8.7653 110.1873 45.6365 0.0000 172.2694 61 Y 4.3251 7.2817 120.7801 56.0596 39.9207 174.3672 62 Y 4.5675 6.9876 123.0177 56.5679 42.2884 174.3752 63 D 4.2682 8.5785 123.8732 54.4444 41.9272 177.7590 64 G 4.3117 8.6230 109.2084 45.7151 0.0000 174.9030 65 R 3.8684 7.5960 118.8440 58.9277 30.3500 176.9162 66 Y 4.4422 7.6346 114.8982 57.5386 38.5120 174.9814 67 W 5.0140 8.5949 124.0879 55.2461 32.3801 175.3132 68 T 4.1261 8.1739 117.6981 63.3350 69.0167 174.4975 69 M 4.5893 8.5268 126.1217 55.1521 33.3464 175.3419 70 W 4.8564 9.4623 135.0000 55.8220 31.1745 176.9791 71 K 3.4919 8.6028 129.5907 57.5723 30.2435 178.3639 72 L 4.9363 8.2479 125.5388 52.6698 45.1583 174.0067 73 P 4.2494 0.0000 0.0000 63.4082 32.0087 177.6076 74 M 4.2944 8.3859 123.2778 53.5718 30.4277 175.2571 75 F 4.4321 7.4510 119.0755 58.7684 39.9648 176.5053 76 G 4.0178 9.1295 112.6350 45.6352 0.0000 173.0704 77 C 4.3158 7.7893 120.5942 59.5112 31.8086 173.1502 78 R 4.5115 8.6558 124.2348 55.6506 30.9216 174.6592 79 D 4.8055 7.8270 119.1399 51.5935 41.9570 174.4945 80 P 4.3000 0.0000 0.0000 66.4826 30.9010 177.9786 81 M 4.0629 8.1111 117.6807 58.2786 31.8626 178.6596 82 Q 4.0075 8.0415 118.0183 58.9331 28.9347 179.0468 83 V 3.5769 7.7908 118.5301 66.2022 31.5601 177.6273 84 L 4.0253 8.0520 118.5733 58.1911 41.4306 179.9416 85 R 3.9738 8.3203 117.8983 59.3268 29.9075 179.0131 86 E 4.1244 8.3371 118.4667 59.2499 29.4513 179.3062 87 I 3.5496 7.8379 120.0652 64.3719 37.1892 178.6039 88 V 3.5839 7.8364 119.8514 65.2289 31.3515 177.9463 89 A 3.9265 8.0801 120.5858 55.2171 18.3163 179.0682 90 C 2.0000 7.5816 117.6159 62.1608 31.5250 175.9972 91 T 3.7344 7.5022 111.1060 64.4527 67.9322 176.3136 92 K 3.9217 7.6863 121.7505 59.2200 32.2973 178.4323 93 A 3.9268 7.5769 120.1568 53.4896 19.8690 177.6460 94 F 4.7441 7.6344 115.1180 55.2986 39.1454 174.2120 95 P 4.5755 0.0000 0.0000 64.3353 31.8029 177.7020 96 D 4.6303 8.0121 116.7543 53.9181 41.3108 175.6109 97 A 4.6243 7.5057 121.4667 50.6171 20.9489 177.1851 98 Y 4.2266 8.2799 117.7806 57.9702 39.2140 175.4193 99 V 5.2312 9.1454 123.9590 61.1085 35.3324 174.3348 100 R 5.0113 9.4605 123.3149 54.3393 33.2268 173.5673 101 L 4.8231 7.9988 123.7742 54.0281 43.6059 175.7315 102 V 4.8595 8.6789 118.5524 59.4266 36.1107 174.2547 103 A 4.9342 8.1793 122.1534 50.3525 22.8909 175.1007 104 F 5.2486 9.1090 119.3276 55.7452 42.4315 174.2206 105 D 5.3289 8.6218 122.7626 52.7682 42.1115 176.7203 106 N 4.6775 9.1403 123.4344 54.5899 38.3347 176.6386 107 Q 4.1331 8.4029 118.5410 59.2545 28.8117 177.8431 108 K 4.0520 8.2281 114.2555 56.9927 32.8321 176.8916 109 Q 3.3361 7.9406 117.0893 55.7058 26.9793 172.5624 110 V 4.4137 7.7571 117.0221 60.0127 34.8933 173.7457 111 Q 4.4185 8.8145 123.5758 56.6010 29.1979 175.5421 112 I 4.1719 7.8684 125.2646 61.1570 39.4029 174.3046 113 M 4.4803 6.6080 117.2678 54.7299 34.2243 173.6683 114 G 4.9424 8.3516 107.5798 47.2347 0.0000 172.3536 115 F 5.0548 7.1400 115.8085 55.1753 41.0724 172.9580 116 L 4.5412 8.9093 123.3847 55.7595 42.0139 176.8059 117 V 4.4956 8.9926 118.4384 61.7318 33.8870 175.8100 118 Q 4.6716 7.8791 121.1239 54.6051 32.3257 173.2733 119 R 4.6293 8.2548 121.6133 53.2199 32.5247 173.5971 120 P 4.1687 0.0000 0.0000 62.6548 32.3284 176.8345 121 K 4.0865 7.6229 122.0486 55.1749 31.4794 176.5516 *127 Q 4.0370 8.2768 122.2654 54.6045 30.1864 173.8062 128 P 4.1810 0.0000 0.0000 62.5302 32.0037 177.0454 129 A 4.0973 8.6857 124.1349 54.4204 18.3314 177.9964 130 N 4.8527 7.9703 110.3050 52.8682 38.9086 175.3140 131 K 4.3487 7.7115 117.5470 56.6969 32.2013 177.7397 132 R 3.7848 7.5845 120.2634 57.5985 30.9056 176.2242 133 S 5.7506 7.6335 111.8827 55.5198 66.2975 174.6399 134 V 4.1007 8.0539 113.1238 61.8039 32.1578 175.1633 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 1 M 8.30 4.48 0.00 2.05 2.11 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.59 0.00 2 M 8.57 4.52 0.00 2.03 2.05 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.63 0.00 3 V 8.32 4.30 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 1.01 0.00 0.00 0.97 0.00 0.00 4 W 8.95 4.72 0.00 3.47 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 5 T 8.52 4.13 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 6 P 0.00 4.47 0.00 2.22 2.18 0.00 3.76 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.95 0.00 7 V 7.23 4.20 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 0.78 0.00 0.00 0.90 0.00 0.00 8 N 8.43 4.68 0.00 2.74 2.77 0.00 0.00 6.65 8.00 0.00 0.00 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 N 8.17 5.00 0.00 2.68 2.64 0.00 0.00 7.27 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 10 K 8.12 3.96 0.00 1.79 1.28 0.00 0.61 0.00 0.00 1.04 0.00 0.00 2.28 0.00 0.00 2.35 0.00 0.00 0.00 0.00 1.18 1.12 7.81 11 M 7.98 4.91 0.00 2.08 1.99 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.60 0.00 12 F 8.48 4.99 0.00 3.13 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 E 8.44 3.51 0.00 2.14 1.76 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 2.27 2.17 0.00 14 T 8.36 3.82 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 15 F 9.05 4.60 0.00 3.34 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 16 S 8.23 4.52 0.00 4.14 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 0.00 17 Y 8.29 4.36 0.00 3.03 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 18 L 7.66 4.64 0.00 1.86 1.61 0.84 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.42 0.00 2.17 2.07 0.00 3.80 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.00 0.00 20 P 0.00 4.34 0.00 2.07 2.07 0.00 3.69 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 2.15 0.00 21 L 8.36 4.10 0.00 1.65 1.54 0.46 0.61 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 22 T 8.25 4.15 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 1.19 0.00 0.00 23 D 8.60 4.36 0.00 2.71 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 24 E 8.10 3.97 0.00 2.02 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 2.35 2.39 0.00 25 Q 7.84 3.94 0.00 2.26 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.58 0.00 0.00 0.00 0.00 0.00 2.25 2.32 0.00 26 I 7.98 3.74 2.06 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.65 1.09 0.00 0.00 27 A 8.21 4.04 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 28 A 7.89 4.00 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 29 Q 8.09 4.08 0.00 2.45 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.75 0.00 0.00 0.00 0.00 0.00 2.34 1.88 0.00 30 V 8.15 3.71 2.31 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 1.15 0.00 0.00 1.08 0.00 0.00 31 D 8.26 4.43 0.00 2.98 2.77 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 32 Y 8.16 4.18 0.00 3.19 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 33 I 7.98 3.88 2.19 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.35 1.07 0.00 0.00 34 V 7.89 3.54 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 1.02 0.00 0.00 0.96 0.00 0.00 35 A 8.39 3.96 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 36 N 6.93 4.14 0.00 1.44 1.42 0.00 0.00 7.03 7.53 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 37 G 7.19 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 38 W 7.49 5.00 0.00 3.38 3.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 I 9.13 4.47 2.11 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.79 0.77 0.00 0.00 40 P 0.00 4.88 0.00 2.14 2.21 0.00 3.89 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 2.10 2.01 0.00 41 C 9.05 5.02 0.00 3.06 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 42 L 8.74 5.36 0.00 1.87 1.63 0.97 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 43 E 9.23 5.62 0.00 2.09 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 0.00 2.37 2.33 0.00 44 F 9.41 5.59 0.00 3.02 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 45 A 8.71 4.45 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 T 8.57 4.50 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 1.27 0.00 0.00 47 D 7.02 4.84 0.00 2.59 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 0.00 0.00 0.00 0.00 48 H 8.87 4.25 0.00 3.09 3.21 0.00 5.89 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 49 G 8.22 2.93 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 0.00 0.00 0.00 50 F 7.38 5.08 0.00 3.13 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 51 V 8.41 4.21 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 0.67 0.00 0.00 0.80 0.00 0.00 52 Y 8.73 4.95 0.00 3.08 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 R 8.75 4.71 0.00 1.74 1.93 0.00 3.25 0.00 0.00 3.15 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.72 0.00 54 E 9.58 4.43 0.00 2.22 1.91 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 2.00 2.27 0.00 55 H 8.32 4.68 0.00 3.27 3.36 0.00 5.99 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 56 H 7.61 4.51 0.00 2.31 1.57 0.00 5.67 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 N 7.83 4.88 0.00 2.55 2.67 0.00 0.00 6.97 7.57 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 58 S 7.52 4.35 0.00 3.98 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 59 P 0.00 4.30 0.00 2.05 2.04 0.00 3.71 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 60 G 8.77 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 0.00 0.00 0.00 61 Y 7.28 4.33 0.00 2.95 2.86 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 62 Y 6.99 4.57 0.00 2.73 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 63 D 8.58 4.27 0.00 1.58 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 0.00 0.00 0.00 64 G 8.62 4.31 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 0.00 65 R 7.60 3.87 0.00 1.41 1.62 0.00 3.01 0.00 0.00 3.12 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.48 0.00 66 Y 7.63 4.44 0.00 3.05 2.86 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 67 W 8.59 5.01 0.00 3.13 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 68 T 8.17 4.13 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 0.95 0.00 0.00 69 M 8.53 4.59 0.00 2.09 2.03 0.00 0.00 0.00 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.78 0.00 70 W 9.46 4.86 0.00 3.71 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 71 K 8.60 3.49 0.00 1.64 0.81 0.00 1.67 0.00 0.00 1.51 0.00 0.00 2.77 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.77 0.21 7.81 72 L 8.25 4.94 0.00 1.60 1.59 1.01 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 73 P 0.00 4.25 0.00 0.65 1.81 0.00 3.67 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 1.98 2.16 0.00 74 M 8.39 4.29 0.00 2.08 2.01 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.54 0.00 75 F 7.45 4.43 0.00 3.12 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 76 G 9.13 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 0.00 0.00 0.00 77 C 7.79 4.32 0.00 2.98 3.08 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 0.00 0.00 0.00 78 R 8.66 4.51 0.00 1.81 1.87 0.00 3.23 0.00 0.00 3.16 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.59 0.00 79 D 7.83 4.81 0.00 2.66 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 P 0.00 4.30 0.00 2.33 2.43 0.00 3.78 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.09 0.00 81 M 8.11 4.06 0.00 2.09 2.33 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.75 0.00 82 Q 8.04 4.01 0.00 2.23 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.80 0.00 0.00 0.00 0.00 0.00 2.42 2.41 0.00 83 V 7.79 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 1.12 0.00 0.00 1.02 0.00 0.00 84 L 8.05 4.03 0.00 1.90 1.74 0.95 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 85 R 8.32 3.97 0.00 2.05 2.02 0.00 3.15 0.00 0.00 3.19 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.84 0.00 86 E 8.34 4.12 0.00 2.25 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 2.58 2.67 0.00 87 I 7.84 3.55 2.02 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.03 0.87 0.00 0.00 88 V 7.84 3.58 2.21 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 1.09 0.00 0.00 0.95 0.00 0.00 89 A 8.08 3.93 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 0.00 0.00 90 C 7.58 2.00 0.00 1.23 2.21 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 91 T 7.50 3.73 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 1.15 0.00 0.00 92 K 7.69 3.92 0.00 1.86 1.95 0.00 1.76 0.00 0.00 1.67 0.00 0.00 3.02 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.37 1.38 7.81 93 A 7.58 3.93 1.08 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 0.00 0.00 0.00 0.00 0.00 94 F 7.63 4.74 0.00 2.79 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 95 P 0.00 4.58 0.00 2.11 2.10 0.00 3.22 0.00 0.00 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.86 0.00 96 D 8.01 4.63 0.00 2.65 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 97 A 7.51 4.62 1.33 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 0.00 0.00 0.00 98 Y 8.28 4.23 0.00 2.13 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 99 V 9.15 5.23 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 0.84 0.00 0.00 0.89 0.00 0.00 100 R 9.46 5.01 0.00 1.89 2.04 0.00 2.36 0.00 0.00 2.25 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.41 0.00 101 L 8.00 4.82 0.00 1.52 0.74 0.94 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 102 V 8.68 4.86 1.61 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 0.52 0.00 0.00 0.57 0.00 0.00 103 A 8.18 4.93 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 0.00 104 F 9.11 5.25 0.00 2.97 2.87 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 0.00 105 D 8.62 5.33 0.00 2.35 2.44 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 0.00 106 N 9.14 4.68 0.00 2.93 3.05 0.00 0.00 6.33 7.39 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 0.00 107 Q 8.40 4.13 0.00 2.29 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 7.01 0.00 0.00 0.00 0.00 0.00 2.48 2.54 0.00 108 K 8.23 4.05 0.00 1.75 1.86 0.00 1.94 0.00 0.00 1.80 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.45 7.81 109 Q 7.94 3.34 0.00 2.10 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.72 0.00 0.00 0.00 0.00 0.00 2.23 2.29 0.00 110 V 7.76 4.41 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 0.51 0.00 0.00 0.91 0.00 0.00 111 Q 8.81 4.42 0.00 2.16 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.86 0.00 0.00 0.00 0.00 0.00 2.20 1.94 0.00 112 I 7.87 4.17 1.23 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.33 -0.65 0.00 0.00 113 M 6.61 4.48 0.00 2.11 2.25 0.00 0.00 0.00 0.00 0.00 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.64 0.00 114 G 8.35 4.94 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 0.00 115 F 7.14 5.05 0.00 3.27 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 0.00 116 L 8.91 4.54 0.00 1.77 1.72 1.10 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 117 V 8.99 4.50 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 0.70 0.00 0.00 0.93 0.00 0.00 118 Q 7.88 4.67 0.00 2.03 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.27 0.00 119 R 8.25 4.63 0.00 1.54 1.65 0.00 3.15 0.00 0.00 3.34 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.50 0.00 120 P 0.00 4.17 0.00 1.70 1.88 0.00 2.64 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 1.57 0.00 121 K 7.62 4.09 0.00 1.72 1.75 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.35 1.33 7.81 *127 Q 8.28 4.04 0.00 1.92 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.82 0.00 0.00 0.00 0.00 0.00 2.40 2.15 0.00 128 P 0.00 4.18 0.00 2.13 2.00 0.00 3.58 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 2.10 2.11 0.00 129 A 8.69 4.10 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 0.00 130 N 7.97 4.85 0.00 2.81 2.92 0.00 0.00 6.04 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 0.00 131 K 7.71 4.35 0.00 1.73 1.78 0.00 1.65 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.39 1.36 7.81 132 R 7.58 3.78 0.00 1.18 0.66 0.00 2.87 0.00 0.00 3.05 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.53 0.00 133 S 7.63 5.75 0.00 3.89 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 0.00 134 V 8.05 4.10 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 0.62 0.00 0.00 0.92 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.