NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5728 8.1633 118.3319 55.2853 33.8047 173.6099 2 I 4.5358 9.5615 121.6398 58.1278 38.9199 173.3507 3 I 4.7378 9.3171 122.9116 59.3189 40.5794 173.7483 4 Y 4.8609 9.0336 123.9079 56.1881 39.8512 174.9452 5 R 5.0466 8.5899 119.8735 53.7633 33.6891 174.1980 6 D 4.7983 8.8447 120.9402 54.9154 41.4650 176.9760 7 L 3.9612 9.2993 129.2319 57.9970 42.2207 178.0923 8 I 4.0952 8.4298 119.0095 63.0363 37.7331 177.0057 9 S 4.3792 8.1581 112.8305 58.2709 63.6539 175.1208 10 H 4.2784 8.1371 116.3493 56.2451 27.3270 174.6457 11 D 4.6581 7.5667 120.0322 53.9209 42.0803 175.8969 12 V 3.9965 8.3686 122.2639 63.7686 31.5052 175.3867 13 M 4.5828 8.8677 128.7173 57.3621 33.0519 176.1992 14 F 4.3567 6.9437 110.7695 56.2807 41.0171 172.7066 15 S 5.2742 8.7252 114.1548 56.3297 66.4152 173.7061 16 D 4.9770 9.0194 117.5012 53.6538 40.0530 177.5791 17 I 4.1124 7.3766 111.4780 61.4318 37.4099 174.9082 18 Y 4.7356 7.3786 117.4896 56.0689 41.2189 175.7138 19 K 4.2465 8.5840 120.8242 56.6904 32.8200 175.9082 20 I 4.7491 8.2806 126.4348 59.6056 38.9244 175.5683 21 R 4.5404 8.7309 126.0208 54.2358 33.0611 174.6089 22 E 4.7718 8.8584 125.6061 55.4522 30.7475 174.8969 23 I 4.3757 8.2786 120.7390 58.4342 41.4380 174.8203 24 A 3.7168 8.7106 120.9992 54.0360 15.9571 176.6369 25 D 4.2606 9.1289 114.1074 56.5107 39.6014 173.7236 26 G 4.0001 8.1471 102.3969 45.8635 0.0000 173.8682 27 L 4.3470 7.8445 123.8297 56.9442 42.7081 176.2676 28 C 5.4590 8.0687 114.3307 57.7914 32.5086 173.0776 29 L 5.0152 9.0452 121.2667 53.0912 44.0950 175.2366 30 E 4.8600 9.6478 127.0059 54.7419 31.1118 174.5034 31 V 4.2942 8.7072 129.0312 61.3303 33.0181 174.3003 32 E 4.5461 8.8451 130.3616 55.7049 30.2115 175.6883 33 G 4.3301 8.9985 113.8750 44.3607 0.0000 171.8568 34 K 4.8565 9.5376 118.7215 54.4599 35.4596 176.0248 35 M 4.7212 8.7024 124.0167 55.3161 32.6196 175.8953 36 V 4.7071 8.8000 123.7235 61.0255 35.3303 174.5841 37 S 5.5804 8.2675 118.5839 55.3832 66.3088 173.4151 *67 I 3.8863 8.0604 121.8642 61.2523 38.0506 175.4432 68 T 4.4335 8.6303 119.7780 61.4992 68.5562 174.8298 69 G 3.9947 7.2533 112.2373 45.2985 0.0000 170.9803 70 V 4.8217 7.4665 118.8364 60.5002 34.8499 176.8034 71 D 4.3889 8.8366 126.7184 56.8073 38.9123 178.9406 72 I 3.5807 7.7070 120.7385 64.0893 37.1183 178.2928 73 V 3.5487 7.4705 118.1726 66.2936 31.1514 177.8574 74 M 4.0852 8.0864 117.7163 57.8984 31.9973 177.6343 75 N 4.6517 8.2804 114.1129 53.4455 38.1125 175.5558 76 H 4.8576 7.4561 115.5655 54.7919 30.2905 173.0383 77 H 4.1449 8.2016 116.3267 56.7323 26.1317 174.9303 78 L 4.5072 7.9976 118.4226 55.0429 42.5948 177.4201 79 Q 4.7081 9.3595 122.8827 54.2180 30.7075 174.8689 80 E 3.7964 8.8029 125.3403 56.3719 30.4684 175.2595 81 T 4.7603 8.4258 120.3279 60.4533 71.2555 172.3876 82 S 4.9328 8.0597 116.6842 56.4793 66.1461 173.2827 83 F 4.7738 8.2604 118.6152 55.1267 42.9052 175.4812 84 T 4.4429 8.4720 115.0046 61.0132 70.5982 175.6791 85 K 2.9628 8.4044 121.6673 59.2545 32.0472 178.3269 86 E 3.9692 8.0499 118.9641 59.0066 29.6589 178.3357 87 A 4.1175 8.5149 121.3733 55.3168 18.4125 178.9860 88 Y 3.5205 8.1510 118.0479 60.4869 38.7424 178.4501 89 K 3.8602 7.7948 118.4875 59.1292 32.0507 179.1080 90 K 3.8325 7.9935 119.8821 59.7783 32.0649 178.1102 91 Y 4.0482 8.2069 120.0051 60.7564 38.6276 177.8294 92 I 3.0668 7.4853 119.2335 63.0452 38.0730 178.0487 93 K 3.8224 7.5708 119.3707 59.4271 31.8977 178.8092 94 D 4.2710 7.5585 119.1668 57.6025 40.2368 178.3281 95 Y 3.8715 7.7478 120.1125 60.7611 38.6149 177.9314 96 M 4.1021 8.1293 120.0918 58.3624 32.2396 178.9430 97 K 3.9852 7.8645 118.2584 59.6849 32.7963 179.5223 98 S 4.0235 7.8131 116.7890 61.5233 62.6480 176.6083 99 I 3.3973 7.2343 122.5203 63.7944 36.6899 178.1929 100 K 3.8966 8.1351 120.8553 59.6955 31.7429 179.0936 101 G 3.5832 7.8724 105.2621 47.5343 0.0000 175.9528 102 K 4.0504 7.6927 120.3446 59.2598 31.9869 179.4966 103 L 3.9197 8.0972 119.6625 57.8227 41.3103 179.2516 104 E 3.9017 7.9167 117.5018 59.2709 29.3731 178.9854 105 E 4.0708 7.5239 118.9009 58.8153 29.9533 177.2134 106 Q 4.4188 7.6297 114.2837 57.1749 30.5143 176.1670 107 R 4.6349 7.9825 117.0523 52.7508 30.7614 173.8017 108 P 4.3367 0.0000 0.0000 65.0373 31.6137 177.5524 109 E 4.1421 8.1397 114.8052 58.3525 29.9186 178.1217 110 R 4.3741 7.9619 118.4489 56.8589 30.4738 178.6036 111 V 3.6941 7.4775 113.4531 64.4145 31.5675 178.4314 112 K 3.9674 7.9813 117.3350 59.0979 31.9826 177.3209 113 P 4.2643 0.0000 0.0000 65.6401 31.2758 178.3468 114 F 4.2240 8.4166 119.1267 61.7449 38.8960 177.0512 115 M 3.8122 8.2915 118.3741 58.5058 31.6500 179.0603 116 T 3.9456 8.1803 116.0628 66.4779 68.7052 177.0359 117 G 3.6076 8.2423 107.5452 47.8917 0.0000 175.3588 118 A 4.0704 8.1179 124.0856 54.7122 18.1718 179.4472 119 A 3.9484 7.4970 118.4648 55.3843 18.1415 179.4352 120 E 4.0745 7.9886 117.2810 59.0742 29.6460 178.6937 121 Q 4.0581 8.5672 120.3870 58.9576 29.0940 177.9775 122 I 3.8908 8.4814 121.3579 64.4349 37.2383 178.4053 123 K 4.0252 7.7800 117.8559 59.7038 31.9487 178.9117 124 H 4.2038 8.0897 118.1780 59.3408 29.8636 177.2925 125 I 3.8430 8.2113 121.9803 64.6720 36.7853 178.5467 126 L 4.2791 8.4006 118.3607 57.5253 41.4169 179.1927 127 A 4.2432 7.7834 119.9797 54.1185 18.9121 178.1810 128 N 5.0081 8.0814 114.5181 52.3011 39.5946 176.7402 129 F 4.4519 8.5391 121.8540 60.7409 39.6603 176.8600 130 K 4.0955 8.0337 117.9103 58.5939 32.0188 177.4577 131 N 4.2997 7.7627 115.1119 54.4084 38.7894 174.4413 132 Y 4.7892 6.7328 115.7378 56.2258 40.2086 175.1315 133 Q 4.2176 8.0758 119.6249 53.9256 32.8681 174.4284 134 F 5.3818 8.0283 118.7942 55.8583 42.4471 174.4406 135 F 5.3950 9.3074 121.1624 55.7035 43.2507 173.9279 136 I 5.0793 9.0157 115.9384 58.5375 41.4837 175.0765 137 G 4.1716 8.6184 111.5943 45.2217 0.0000 174.1468 138 E 4.1141 8.7616 119.3626 59.3187 29.5524 177.5091 139 N 4.5126 9.0386 114.9548 53.9935 38.7424 175.4006 140 M 3.4055 7.8723 116.5236 55.8587 30.4208 176.2594 141 N 4.3973 7.6185 118.2081 53.1685 39.0370 173.8937 142 P 4.4405 0.0000 0.0000 65.1525 31.6539 176.7601 143 D 4.7808 8.7594 118.1255 54.7834 41.1677 176.6940 144 G 4.1055 7.8383 108.9294 44.5120 0.0000 173.0457 145 M 3.7868 10.0792 120.2554 55.3098 32.6095 175.9331 146 V 4.5653 7.6451 123.6279 61.0580 32.9155 175.1888 147 A 4.0947 9.1749 131.1642 51.7029 19.8868 175.7159 148 L 4.9133 7.9196 120.1871 52.8309 44.2993 175.2884 149 L 4.6242 8.5585 126.4868 53.6826 43.9799 174.7443 150 D 4.8085 8.1039 124.2667 52.9716 45.5496 172.9122 151 Y 5.0878 7.9759 117.6332 55.8329 41.2926 176.2937 152 R 4.3915 8.9969 122.4514 55.9297 31.3531 177.2672 153 E 4.1114 9.0651 119.0322 59.9579 28.1431 178.8875 154 D 4.3362 8.1656 117.4731 54.3731 39.6981 177.8573 155 G 3.8204 8.6479 107.5293 45.8797 0.0000 174.3444 156 V 4.2681 7.6294 112.2633 61.4845 34.2453 176.1183 157 T 4.6244 8.4714 117.6045 61.9711 69.8764 172.5086 158 P 4.5421 0.0000 0.0000 61.8103 33.5951 174.2959 159 Y 5.2239 8.1787 119.7474 55.7405 41.9814 173.6178 160 M 5.0673 9.2622 120.6543 53.5995 35.9313 174.5729 161 I 4.8956 8.1357 123.0484 59.5918 39.9701 174.7814 162 F 5.1101 8.9858 124.8297 55.4038 43.4548 174.5377 163 F 4.9164 8.9603 120.3657 56.8868 39.6162 176.8353 164 K 4.1726 9.5742 128.3186 59.6038 32.2225 178.4539 165 D 4.4755 8.3870 117.1728 56.3282 41.1573 176.9597 166 G 4.1112 8.1570 106.7698 44.8750 0.0000 172.7518 167 L 5.4130 7.7027 119.7703 52.6686 44.3633 175.6935 168 E 4.7509 9.1425 120.8849 54.8325 32.3376 175.0060 169 M 4.5162 8.4323 121.6620 54.4494 33.7387 175.1233 170 E 4.6388 8.6773 121.8626 54.2503 33.6450 173.9638 171 K 4.9931 8.6289 126.4151 54.7667 34.8622 174.5878 172 C 4.9661 8.6262 124.6920 58.0142 30.4468 173.5934 173 L 4.7679 8.3209 121.7450 52.4495 45.5098 175.6807 174 E 3.8579 8.6549 119.7082 57.3283 29.9535 176.5548 175 H 4.8848 8.3553 120.8989 54.7563 33.2220 172.6911 176 H 4.4289 8.2639 121.4451 56.0559 29.4991 173.3016 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 8.16 4.57 0.00 2.11 2.50 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.58 0.00 2 I 9.56 4.54 1.84 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 1.42 0.50 0.32 0.00 0.00 3 I 9.32 4.74 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.79 0.92 0.00 0.00 4 Y 9.03 4.86 0.00 1.54 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 0.00 0.00 0.00 0.00 5 R 8.59 5.05 0.00 1.99 1.95 0.00 2.91 0.00 0.00 3.22 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.53 0.00 6 D 8.84 4.80 0.00 2.87 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 7 L 9.30 3.96 0.00 1.72 1.68 0.94 1.02 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 8 I 8.43 4.10 2.10 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 1.32 0.67 1.00 0.00 0.00 9 S 8.16 4.38 0.00 4.06 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 10 H 8.14 4.28 0.00 3.39 3.48 0.00 5.66 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 D 7.57 4.66 0.00 2.69 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 12 V 8.37 4.00 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 0.83 0.00 0.00 0.96 0.00 0.00 13 M 8.87 4.58 0.00 2.14 1.92 0.00 0.00 0.00 0.00 0.00 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.82 2.80 0.00 14 F 6.94 4.36 0.00 2.71 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 15 S 8.73 5.27 0.00 4.02 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 16 D 9.02 4.98 0.00 2.98 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 17 I 7.38 4.11 1.63 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 1.11 -0.36 0.86 0.00 0.00 18 Y 7.38 4.74 0.00 2.90 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 19 K 8.58 4.25 0.00 1.73 1.78 0.00 1.86 0.00 0.00 1.82 0.00 0.00 2.86 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.54 1.50 7.81 20 I 8.28 4.75 1.89 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 1.24 0.82 0.81 0.00 0.00 21 R 8.73 4.54 0.00 1.75 1.74 0.00 3.03 0.00 0.00 2.97 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.47 0.00 22 E 8.86 4.77 0.00 2.08 1.87 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 2.37 2.35 0.00 23 I 8.28 4.38 1.84 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.79 0.96 0.00 0.00 24 A 8.71 3.72 1.39 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 0.00 0.00 0.00 0.00 0.00 0.00 25 D 9.13 4.26 0.00 2.78 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 26 G 8.15 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 0.00 0.00 0.00 0.00 27 L 7.84 4.35 0.00 1.90 1.80 1.12 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 28 C 8.07 5.46 0.00 2.89 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 29 L 9.05 5.02 0.00 1.59 1.47 0.97 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 30 E 9.65 4.86 0.00 1.90 1.80 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 2.04 2.25 0.00 31 V 8.71 4.29 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 0.25 0.00 0.00 -0.38 0.00 0.00 32 E 8.85 4.55 0.00 2.01 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 2.33 2.27 0.00 33 G 9.00 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 0.00 0.00 0.00 0.00 34 K 9.54 4.86 0.00 1.94 1.71 0.00 1.60 0.00 0.00 1.67 0.00 0.00 2.99 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.45 7.81 35 M 8.70 4.72 0.00 1.95 2.06 0.00 0.00 0.00 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.73 2.75 0.00 36 V 8.80 4.71 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 1.01 0.00 0.00 1.00 0.00 0.00 37 S 8.27 5.58 0.00 3.96 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 *67 I 8.06 3.89 1.89 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.27 0.93 0.00 0.00 68 T 8.63 4.43 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 69 G 7.25 3.99 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 0.00 0.00 0.00 70 V 7.47 4.82 1.87 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 1.06 0.00 0.00 0.84 0.00 0.00 71 D 8.84 4.39 0.00 3.25 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 72 I 7.71 3.58 1.64 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 0.51 0.84 0.75 0.00 0.00 73 V 7.47 3.55 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 1.12 0.00 0.00 -0.04 0.00 0.00 74 M 8.09 4.09 0.00 2.00 2.16 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.56 0.00 75 N 8.28 4.65 0.00 2.77 2.89 0.00 0.00 6.88 7.47 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 76 H 7.46 4.86 0.00 3.37 3.40 0.00 5.81 0.00 0.00 0.00 0.00 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 H 8.20 4.14 0.00 3.45 3.44 0.00 5.90 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 78 L 8.00 4.51 0.00 1.63 1.82 0.97 1.01 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 79 Q 9.36 4.71 0.00 1.97 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 7.00 0.00 0.00 0.00 0.00 0.00 2.39 2.48 0.00 80 E 8.80 3.80 0.00 1.65 1.63 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 1.85 1.47 0.00 81 T 8.43 4.76 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 1.13 0.00 0.00 82 S 8.06 4.93 0.00 3.97 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 83 F 8.26 4.77 0.00 2.52 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 84 T 8.47 4.44 4.29 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 1.26 0.00 0.00 85 K 8.40 2.96 0.00 1.59 1.65 0.00 1.56 0.00 0.00 1.62 0.00 0.00 2.77 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.16 0.49 7.81 86 E 8.05 3.97 0.00 2.11 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 0.00 2.37 2.42 0.00 87 A 8.51 4.12 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 Y 8.15 3.52 0.00 2.95 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 89 K 7.79 3.86 0.00 2.04 1.81 0.00 1.71 0.00 0.00 1.56 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.61 7.81 90 K 7.99 3.83 0.00 1.89 1.97 0.00 1.66 0.00 0.00 1.58 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.50 1.55 7.81 91 Y 8.21 4.05 0.00 3.19 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 92 I 7.49 3.07 1.08 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 1.41 1.12 0.74 0.00 0.00 93 K 7.57 3.82 0.00 1.89 1.76 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.89 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.38 1.51 7.81 94 D 7.56 4.27 0.00 2.71 2.66 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 95 Y 7.75 3.87 0.00 2.29 2.54 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 96 M 8.13 4.10 0.00 2.00 2.18 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.25 0.00 97 K 7.86 3.99 0.00 1.97 2.01 0.00 1.27 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.58 1.48 7.81 98 S 7.81 4.02 0.00 3.80 3.82 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 99 I 7.23 3.40 1.32 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 0.46 -0.20 -0.14 0.00 0.00 100 K 8.14 3.90 0.00 2.02 1.90 0.00 1.64 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.49 1.67 7.81 101 G 7.87 3.58 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 0.00 0.00 0.00 102 K 7.69 4.05 0.00 1.79 1.77 0.00 1.64 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.51 7.81 103 L 8.10 3.92 0.00 1.71 1.80 0.58 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 104 E 7.92 3.90 0.00 1.92 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 2.34 2.48 0.00 105 E 7.52 4.07 0.00 1.95 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 0.00 2.30 2.43 0.00 106 Q 7.63 4.42 0.00 2.14 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.98 0.00 0.00 0.00 0.00 0.00 2.51 2.26 0.00 107 R 7.98 4.63 0.00 1.78 1.93 0.00 3.13 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.55 0.00 108 P 0.00 4.34 0.00 2.15 2.09 0.00 3.59 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.32 0.00 109 E 8.14 4.14 0.00 2.13 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 2.29 2.35 0.00 110 R 7.96 4.37 0.00 2.01 2.02 0.00 3.34 0.00 0.00 3.20 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.81 0.00 111 V 7.48 3.69 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 0.78 0.00 0.00 nan 0.00 0.00 112 K 7.98 3.97 0.00 1.79 1.87 0.00 1.71 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.55 1.49 7.81 113 P 0.00 4.26 0.00 2.24 2.17 0.00 3.78 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 2.27 2.19 0.00 114 F 8.42 4.22 0.00 3.33 3.31 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 0.00 115 M 8.29 3.81 0.00 2.01 2.20 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.93 0.00 116 T 8.18 3.95 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 0.00 117 G 8.24 3.61 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 0.00 0.00 0.00 118 A 8.12 4.07 0.70 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 0.00 0.00 119 A 7.50 3.95 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 0.00 120 E 7.99 4.07 0.00 2.22 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 2.32 2.38 0.00 121 Q 8.57 4.06 0.00 2.35 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.57 0.00 0.00 0.00 0.00 0.00 2.38 2.52 0.00 122 I 8.48 3.89 2.04 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 1.78 0.69 1.01 0.00 0.00 123 K 7.78 4.03 0.00 2.09 1.91 0.00 1.69 0.00 0.00 1.60 0.00 0.00 2.91 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.49 1.64 7.81 124 H 8.09 4.20 0.00 3.30 3.55 0.00 5.79 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 0.00 125 I 8.21 3.84 2.13 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 1.12 0.72 0.00 0.00 126 L 8.40 4.28 0.00 1.69 1.76 0.96 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 127 A 7.78 4.24 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 0.00 128 N 8.08 5.01 0.00 2.68 2.68 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 0.00 129 F 8.54 4.45 0.00 3.31 3.17 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 0.00 0.00 0.00 130 K 8.03 4.10 0.00 1.79 1.83 0.00 1.86 0.00 0.00 1.76 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.60 7.81 131 N 7.76 4.30 0.00 2.00 2.40 0.00 0.00 6.86 6.84 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 0.00 132 Y 6.73 4.79 0.00 2.12 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 0.00 0.00 0.00 133 Q 8.08 4.22 0.00 1.93 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.75 0.00 0.00 0.00 0.00 0.00 2.27 2.15 0.00 134 F 8.03 5.38 0.00 3.14 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 0.00 135 F 9.31 5.40 0.00 2.95 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 0.00 136 I 9.02 5.08 1.95 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 1.31 1.06 0.99 0.00 0.00 137 G 8.62 4.17 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 0.00 0.00 0.00 0.00 0.00 0.00 138 E 8.76 4.11 0.00 2.03 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 2.34 2.57 0.00 139 N 9.04 4.51 0.00 3.00 2.88 0.00 0.00 7.03 7.23 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 0.00 140 M 7.87 3.41 0.00 2.13 2.16 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.48 0.00 141 N 7.62 4.40 0.00 2.73 2.79 0.00 0.00 7.00 7.59 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 0.00 142 P 0.00 4.44 0.00 2.30 2.20 0.00 3.86 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 2.05 2.03 0.00 143 D 8.76 4.78 0.00 2.90 2.85 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 0.00 144 G 7.84 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 0.00 0.00 0.00 145 M 10.08 3.79 0.00 2.12 2.26 0.00 0.00 0.00 0.00 0.00 2.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.89 2.64 0.00 146 V 7.65 4.57 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 1.08 0.00 0.00 0.63 0.00 0.00 147 A 9.17 4.09 0.68 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 0.00 0.00 148 L 7.92 4.91 0.00 1.32 1.23 0.94 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 149 L 8.56 4.62 0.00 1.68 1.55 0.46 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 150 D 8.10 4.81 0.00 2.43 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 0.00 151 Y 7.98 5.09 0.00 2.77 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 0.00 152 R 9.00 4.39 0.00 2.07 1.95 0.00 3.23 0.00 0.00 3.00 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.84 0.00 153 E 9.07 4.11 0.00 1.97 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 2.33 2.27 0.00 154 D 8.17 4.34 0.00 2.88 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 0.00 155 G 8.65 3.82 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 0.00 0.00 0.00 156 V 7.63 4.27 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 0.80 0.00 0.00 1.03 0.00 0.00 157 T 8.47 4.62 4.34 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 1.26 0.00 0.00 158 P 0.00 4.54 0.00 1.78 1.76 0.00 3.84 0.00 0.00 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.93 0.00 159 Y 8.18 5.22 0.00 3.02 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 0.00 160 M 9.26 5.07 0.00 1.44 1.87 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.13 0.00 161 I 8.14 4.90 1.63 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 1.33 1.18 0.74 0.00 0.00 162 F 8.99 5.11 0.00 3.02 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 0.00 163 F 8.96 4.92 0.00 3.43 3.30 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 0.00 164 K 9.57 4.17 0.00 1.93 1.96 0.00 1.73 0.00 0.00 1.74 0.00 0.00 2.96 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.57 1.56 7.81 165 D 8.39 4.48 0.00 2.55 2.39 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 0.00 0.00 0.00 0.00 166 G 8.16 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 0.00 0.00 0.00 167 L 7.70 5.41 0.00 1.78 1.68 1.09 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 168 E 9.14 4.75 0.00 1.94 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 2.32 2.22 0.00 169 M 8.43 4.52 0.00 1.58 1.84 0.00 0.00 0.00 0.00 0.00 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 1.79 0.00 170 E 8.68 4.64 0.00 1.89 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 2.13 2.17 0.00 171 K 8.63 4.99 0.00 1.69 1.58 0.00 1.76 0.00 0.00 1.68 0.00 0.00 2.73 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.32 7.81 172 C 8.63 4.97 0.00 2.86 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 0.00 173 L 8.32 4.77 0.00 1.56 1.50 0.91 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 174 E 8.65 3.86 0.00 1.96 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 2.32 2.35 0.00 175 H 8.36 4.88 0.00 2.98 3.07 0.00 5.86 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 0.00 176 H 8.26 4.43 0.00 3.03 3.08 0.00 5.98 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 * Residues marked with a * may have inaccurate shift predictions.