NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 17 N 4.7160 8.2833 119.2095 52.3996 39.3840 174.5292 18 P 4.0879 0.0000 0.0000 64.7958 31.6568 175.9323 19 N 4.4154 8.4838 115.0945 56.2547 39.0020 176.5150 20 E 3.9180 8.4321 120.4971 59.2397 29.6284 178.7123 21 A 3.8225 8.0064 120.1426 55.2783 18.3524 178.4806 22 Y 4.3694 8.0949 116.7922 61.3572 38.9125 178.4634 23 R 3.8885 7.8620 117.2276 59.2976 30.3615 178.2942 24 H 4.2280 8.0561 117.9274 59.3916 29.8554 178.4558 25 Y 4.4782 7.6224 116.5135 58.3026 37.4770 178.3811 *27 K 3.8681 8.0015 120.8299 56.3823 34.4414 177.9377 28 K 3.9930 8.1325 119.3671 59.9483 31.7583 178.7125 29 L 4.0930 7.7204 117.5138 57.4536 41.5419 179.1129 30 S 4.2304 7.8295 113.0636 60.2291 63.3617 174.6631 31 Y 4.6355 7.7793 120.4281 58.8259 38.5744 174.7939 32 E 5.2817 8.0086 115.2831 54.7284 32.9940 175.1018 33 T 4.8782 8.5942 113.5756 60.5655 71.9127 172.2227 34 D 5.1685 8.4017 124.6284 51.6273 42.7286 177.1946 35 I 3.8627 8.5920 118.2358 64.5832 36.9128 178.1054 36 A 3.9183 8.0545 120.9119 55.4986 18.2298 179.0506 37 D 4.3055 8.0349 116.5526 57.5024 40.9918 179.0670 38 L 3.9980 7.9128 120.2889 58.1593 42.1442 178.7606 39 S 4.4319 8.7855 113.4709 61.6943 62.1795 176.2275 40 I 3.7252 8.0151 122.4408 64.4364 36.8362 178.0086 41 D 4.3795 8.0428 119.5347 57.5839 40.5004 179.0320 42 I 3.7376 7.6173 118.5869 64.4133 37.2396 177.9111 43 K 4.0052 7.9584 119.0722 59.6957 31.8899 178.4320 44 K 4.2640 7.8495 117.9085 58.9625 32.6015 177.7983 45 G 3.3316 7.9640 107.4858 45.2590 0.0000 173.5055 46 Y 4.2130 8.3849 122.5762 57.9462 38.6932 175.3427 47 E 4.2463 8.4584 128.0960 57.0758 29.7490 177.4706 48 G 3.7260 6.9034 103.8482 45.2485 0.0000 172.9992 49 I 5.1525 7.5336 113.2537 58.9930 40.6736 175.1422 50 I 4.3043 8.5009 126.4223 59.2869 39.4825 174.8018 51 V 4.1742 8.2585 128.4283 62.5995 32.5274 174.5970 52 V 4.6422 8.7960 129.0273 61.0874 34.1516 173.7408 53 D 3.7412 8.7864 128.3510 52.8850 41.9665 176.7965 54 V 4.0896 7.6529 125.7470 63.5480 32.6985 176.2910 55 R 4.2595 7.6652 118.9201 55.9033 30.7406 176.4078 56 D 4.5603 8.4938 118.2464 54.1146 42.7223 177.4096 57 A 3.9752 8.5831 123.4732 55.5996 18.4452 179.8803 58 E 3.9297 8.2314 116.8793 59.4138 29.6980 178.7001 59 A 4.1901 8.1209 120.3941 55.4494 18.2910 178.8450 60 Y 3.9036 7.8805 117.2388 60.5679 38.9317 177.6661 61 K 4.2145 8.1931 119.8253 59.1049 32.3629 178.4199 62 E 4.1437 8.1289 118.4729 57.5962 29.7746 176.9045 63 C 4.7948 6.8077 112.1145 58.4651 32.3841 172.2829 64 H 4.5464 7.8011 115.2243 54.4781 30.7519 173.4214 65 I 3.2526 8.0085 121.4823 60.2374 37.1720 174.4071 66 P 4.2957 0.0000 0.0000 64.6472 31.5208 176.2862 67 T 3.3681 8.6846 110.3240 62.1440 67.3156 171.2408 68 A 4.8341 7.7176 122.9191 51.5059 20.1913 177.6013 69 I 4.3304 8.7374 114.5846 59.5396 40.7767 174.3236 70 S 4.3143 7.7527 117.7062 56.8168 63.1338 174.2981 71 I 4.3960 8.3283 128.3247 58.9121 39.7235 171.7100 72 P 4.3620 0.0000 0.0000 62.8890 31.6895 176.0033 73 G 3.9096 8.9890 113.9527 49.2200 0.0000 175.8097 74 N 4.8387 7.9018 115.4160 52.4044 37.0143 175.1623 75 K 4.4150 7.9896 116.1708 56.5232 33.5963 175.6088 76 I 3.8865 7.5676 119.0164 60.7125 37.1040 174.5427 77 N 4.7643 7.8020 122.5800 52.1239 40.0121 174.6263 78 E 4.2228 8.5781 115.3543 58.6534 29.8799 178.9553 79 D 4.4366 8.0555 118.0583 56.8443 41.0811 177.1440 80 T 4.3256 7.7566 113.1554 63.9045 68.9512 175.0634 81 T 4.6010 7.4165 110.9982 60.9369 69.2889 176.1376 82 K 4.0972 7.7516 122.4485 60.1124 32.7019 178.2558 83 R 4.2334 7.8931 115.8405 56.6844 30.5604 176.0978 84 L 4.4032 7.3595 119.3760 53.5335 42.7803 176.3620 85 S 4.3285 8.6023 118.2192 57.9621 62.6491 174.4514 86 K 4.1265 8.5790 125.7967 57.4048 31.7321 177.5454 87 E 4.1772 7.9582 119.1325 57.5759 29.8559 176.6179 88 K 4.6204 7.6948 117.6949 54.9296 34.7407 176.0172 89 V 4.4181 8.7625 122.1957 61.6223 33.0548 175.0787 90 I 4.2713 8.4340 129.5330 61.1529 38.5954 175.2916 91 I 5.5498 8.7675 126.8968 58.8072 39.7384 174.9754 92 T 4.9783 8.5285 117.6875 60.5874 71.2374 173.3131 93 Y 4.9515 7.7841 118.7125 56.4457 41.1177 173.8544 94 C 4.9563 8.5794 123.4654 56.1473 46.2194 173.8276 95 W 4.1223 9.2212 114.0737 59.1424 29.5884 176.9227 96 G 4.4450 7.6698 106.2656 44.7529 0.0000 171.3270 97 P 4.1298 0.0000 0.0000 65.2943 31.3381 177.1901 98 A 4.2616 7.9358 118.3873 52.7876 18.9311 177.3483 99 C 4.9003 7.9448 115.8640 55.2992 41.9968 173.4960 100 N 4.6842 8.4395 119.8124 53.6407 39.4871 177.6937 101 G 3.9594 7.9876 107.3223 47.7728 0.0000 175.2642 102 A 4.0118 8.0730 123.4718 54.9550 18.2189 179.7260 103 T 3.8086 7.7685 112.0838 66.7116 68.9483 176.5184 104 K 4.0167 8.5268 120.4220 59.6478 32.1582 178.9885 105 A 3.9280 8.5925 120.7790 55.3346 18.1943 179.3128 106 A 4.1125 8.4184 119.0811 55.4304 18.3290 179.7476 107 A 3.9554 7.9723 119.0708 55.3798 18.5761 180.0526 108 K 3.8693 7.9791 116.4966 59.4512 32.0948 179.5766 109 F 4.1573 8.3677 117.9008 60.6213 39.0540 177.6289 110 A 4.4604 8.4498 121.9700 54.7489 17.9123 179.4246 111 Q 4.0832 8.2266 117.3444 58.5632 29.1344 177.1568 112 L 4.6239 7.6028 117.9655 54.2289 41.7919 177.0577 113 G 3.8376 7.8126 106.0779 46.0391 0.0000 173.7817 114 F 4.5495 8.3299 117.9777 55.9090 41.5633 175.5680 115 R 4.7127 8.5134 122.9471 55.5041 28.5483 175.6744 116 V 4.5161 7.8890 122.0822 60.8855 33.7742 176.2605 117 K 4.6605 8.7655 122.7057 55.4603 36.0871 174.5351 118 E 4.7259 8.8689 126.1954 55.6330 31.4952 175.5733 119 L 4.5988 8.8504 125.5323 53.5218 42.8779 175.4154 120 I 3.9109 8.0243 121.7345 61.7991 37.5900 175.1055 121 G 3.1507 9.9840 117.5291 44.5049 0.0000 174.9882 122 G 4.0465 7.8132 107.7756 45.0649 0.0000 173.4199 123 I 3.6711 8.0619 118.4647 64.4542 36.4953 177.6195 124 E 4.0725 8.6712 120.4251 60.0124 29.2405 178.7817 125 Y 4.3785 8.0836 114.5399 60.6804 38.4425 177.6079 126 W 4.2114 8.3743 129.3428 60.5224 30.8283 177.9723 127 R 3.9896 8.7051 118.3024 59.5891 29.3828 179.0409 128 K 4.0148 7.5056 115.3037 59.6190 32.1110 178.7162 129 E 3.9949 7.7099 116.4931 57.8211 29.4909 176.6297 130 N 4.2390 7.9564 121.5841 53.7128 38.7200 174.4946 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 17 N 8.28 4.72 0.00 2.75 2.81 0.00 0.00 7.05 6.82 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 18 P 0.00 4.09 0.00 2.30 2.12 0.00 3.68 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 2.14 2.26 0.00 19 N 8.48 4.42 0.00 3.01 2.92 0.00 0.00 6.73 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 20 E 8.43 3.92 0.00 2.07 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 2.28 2.33 0.00 21 A 8.01 3.82 1.56 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 0.00 0.00 22 Y 8.09 4.37 0.00 3.06 3.28 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 23 R 7.86 3.89 0.00 2.00 1.96 0.00 3.25 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.84 0.00 24 H 8.06 4.23 0.00 3.16 3.10 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 25 Y 7.62 4.48 0.00 3.03 2.90 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 *27 K 8.00 3.87 0.00 1.99 1.89 0.00 1.69 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.51 7.81 28 K 8.13 3.99 0.00 1.84 2.02 0.00 1.69 0.00 0.00 1.77 0.00 0.00 3.28 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.57 7.81 29 L 7.72 4.09 0.00 1.62 1.70 0.94 1.01 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 30 S 7.83 4.23 0.00 3.78 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 31 Y 7.78 4.64 0.00 3.21 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 32 E 8.01 5.28 0.00 1.99 1.97 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 2.52 2.33 0.00 33 T 8.59 4.88 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 1.30 0.00 0.00 34 D 8.40 5.17 0.00 2.80 2.84 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 35 I 8.59 3.86 1.88 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.89 0.80 0.00 0.00 36 A 8.05 3.92 1.34 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 37 D 8.03 4.31 0.00 2.87 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 38 L 7.91 4.00 0.00 1.95 2.09 0.90 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 39 S 8.79 4.43 0.00 3.85 4.04 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 40 I 8.02 3.73 2.01 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.52 0.90 0.00 0.00 41 D 8.04 4.38 0.00 2.95 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 42 I 7.62 3.74 2.04 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 1.43 0.74 1.03 0.00 0.00 43 K 7.96 4.01 0.00 1.93 2.09 0.00 1.80 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.53 7.81 44 K 7.85 4.26 0.00 1.91 1.87 0.00 1.76 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.48 1.73 7.81 45 G 7.96 3.33 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 0.00 46 Y 8.38 4.21 0.00 2.98 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 47 E 8.46 4.25 0.00 1.86 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 2.25 2.25 0.00 48 G 6.90 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 49 I 7.53 5.15 1.95 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 1.76 0.86 1.19 0.00 0.00 50 I 8.50 4.30 1.76 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 1.08 0.66 0.83 0.00 0.00 51 V 8.26 4.17 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 1.02 0.00 0.00 0.90 0.00 0.00 52 V 8.80 4.64 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 0.85 0.00 0.00 0.76 0.00 0.00 53 D 8.79 3.74 0.00 2.66 2.43 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.65 4.09 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 1.01 0.00 0.00 0.86 0.00 0.00 55 R 7.67 4.26 0.00 1.66 1.61 0.00 2.60 0.00 0.00 3.18 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.09 0.00 56 D 8.49 4.56 0.00 2.80 2.65 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 0.00 0.00 0.00 0.00 57 A 8.58 3.98 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 58 E 8.23 3.93 0.00 2.15 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 2.43 2.70 0.00 59 A 8.12 4.19 1.52 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 0.00 0.00 60 Y 7.88 3.90 0.00 2.93 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 61 K 8.19 4.21 0.00 2.12 1.89 0.00 1.90 0.00 0.00 1.76 0.00 0.00 3.10 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.51 1.59 7.81 62 E 8.13 4.14 0.00 2.24 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 0.00 2.39 2.51 0.00 63 C 6.81 4.79 0.00 2.96 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 64 H 7.80 4.55 0.00 3.12 2.84 0.00 5.73 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 65 I 8.01 3.25 1.27 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 -0.28 0.03 -0.56 0.00 0.00 66 P 0.00 4.30 0.00 2.08 2.06 0.00 3.59 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.14 0.00 67 T 8.68 3.37 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 1.23 0.00 0.00 68 A 7.72 4.83 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.74 4.33 1.76 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 1.23 1.08 0.88 0.00 0.00 70 S 7.75 4.31 0.00 2.72 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 71 I 8.33 4.40 1.83 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 1.13 0.80 0.81 0.00 0.00 72 P 0.00 4.36 0.00 1.86 1.96 0.00 3.60 0.00 0.00 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.16 0.00 73 G 8.99 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 0.00 0.00 0.00 74 N 7.90 4.84 0.00 2.79 2.89 0.00 0.00 5.69 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 75 K 7.99 4.41 0.00 1.61 1.88 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.26 1.32 7.81 76 I 7.57 3.89 1.54 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.75 -0.01 0.00 0.00 77 N 7.80 4.76 0.00 2.63 2.84 0.00 0.00 6.57 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 78 E 8.58 4.22 0.00 2.06 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 0.00 2.45 2.30 0.00 79 D 8.06 4.44 0.00 2.64 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.76 4.33 4.15 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 1.14 0.00 0.00 81 T 7.42 4.60 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 1.08 0.00 0.00 82 K 7.75 4.10 0.00 2.05 2.20 0.00 1.60 0.00 0.00 1.71 0.00 0.00 3.18 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.58 1.43 7.81 83 R 7.89 4.23 0.00 1.83 2.02 0.00 3.20 0.00 0.00 3.22 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 84 L 7.36 4.40 0.00 1.91 1.70 0.82 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 85 S 8.60 4.33 0.00 3.87 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 86 K 8.58 4.13 0.00 1.58 1.56 0.00 1.47 0.00 0.00 1.41 0.00 0.00 2.68 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.82 7.81 87 E 7.96 4.18 0.00 1.97 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 2.29 2.40 0.00 88 K 7.69 4.62 0.00 1.78 1.75 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.39 1.33 7.81 89 V 8.76 4.42 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 1.06 0.00 0.00 1.00 0.00 0.00 90 I 8.43 4.27 1.46 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 0.13 -0.23 -0.16 0.00 0.00 91 I 8.77 5.55 1.86 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 1.18 0.94 0.00 0.00 92 T 8.53 4.98 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 1.20 0.00 0.00 93 Y 7.78 4.95 0.00 2.98 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 94 C 8.58 4.96 0.00 3.08 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 95 W 9.22 4.12 0.00 3.40 3.29 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 96 G 7.67 4.45 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 97 P 0.00 4.13 0.00 2.07 2.13 0.00 3.72 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.44 0.00 98 A 7.94 4.26 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 99 C 7.94 4.90 0.00 3.10 3.25 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 0.00 100 N 8.44 4.68 0.00 2.80 2.82 0.00 0.00 6.73 7.61 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 0.00 101 G 7.99 3.96 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 0.00 0.00 0.00 102 A 8.07 4.01 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 0.00 103 T 7.77 3.81 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 1.20 0.00 0.00 104 K 8.53 4.02 0.00 1.88 1.85 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.46 1.60 7.81 105 A 8.59 3.93 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 0.00 106 A 8.42 4.11 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 0.00 107 A 7.97 3.96 1.37 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 0.00 0.00 108 K 7.98 3.87 0.00 1.68 1.65 0.00 1.53 0.00 0.00 1.68 0.00 0.00 2.88 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.62 7.81 109 F 8.37 4.16 0.00 3.25 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 0.00 110 A 8.45 4.46 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 0.00 111 Q 8.23 4.08 0.00 2.23 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.14 0.00 0.00 0.00 0.00 0.00 2.39 2.41 0.00 112 L 7.60 4.62 0.00 2.23 2.04 0.84 nan 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 113 G 7.81 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 0.00 0.00 0.00 114 F 8.33 4.55 0.00 3.42 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 0.00 115 R 8.51 4.71 0.00 1.98 1.88 0.00 3.26 0.00 0.00 3.41 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.72 0.00 116 V 7.89 4.52 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 0.87 0.00 0.00 0.91 0.00 0.00 117 K 8.77 4.66 0.00 1.84 1.67 0.00 1.64 0.00 0.00 1.72 0.00 0.00 3.12 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.39 1.58 7.81 118 E 8.87 4.73 0.00 2.08 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 2.44 2.31 0.00 119 L 8.85 4.60 0.00 1.84 1.84 1.04 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 120 I 8.02 3.91 1.93 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 1.50 0.82 0.96 0.00 0.00 121 G 9.98 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 0.00 0.00 0.00 122 G 7.81 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 0.00 123 I 8.06 3.67 1.95 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 1.48 0.67 1.04 0.00 0.00 124 E 8.67 4.07 0.00 2.30 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 2.57 2.54 0.00 125 Y 8.08 4.38 0.00 2.96 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 0.00 126 W 8.37 4.21 0.00 3.44 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 0.00 127 R 8.71 3.99 0.00 2.10 2.04 0.00 3.29 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 2.06 0.00 128 K 7.51 4.01 0.00 1.87 1.83 0.00 1.67 0.00 0.00 1.65 0.00 0.00 3.08 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.49 1.70 7.81 129 E 7.71 3.99 0.00 1.56 1.73 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 2.46 2.31 0.00 130 N 7.96 4.24 0.00 2.75 2.71 0.00 0.00 6.81 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 * Residues marked with a * may have inaccurate shift predictions.