NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 I 4.0919 8.0249 121.4451 60.7873 38.4834 174.8417 2 Q 4.9008 8.7283 124.3637 55.6264 29.1959 174.1179 3 R 4.7518 8.9156 123.6017 54.4718 33.5249 175.2812 4 T 4.6278 8.4686 117.9348 60.2350 68.4533 172.4197 5 P 4.6017 0.0000 0.0000 62.9844 32.6350 176.4361 6 K 4.4957 9.1330 123.1406 54.8929 33.4899 175.0227 7 I 4.7202 8.1999 125.7831 60.7301 38.6054 175.9017 8 Q 4.6204 9.4324 125.2582 54.7385 32.9774 173.7313 9 V 4.8967 8.6118 124.7701 61.5673 33.4213 174.1258 10 Y 5.3661 8.3967 124.7628 56.8549 41.7414 172.9088 11 S 5.1550 9.0372 113.8417 56.5831 65.3371 174.4915 12 R 4.1473 8.8687 122.2647 59.5874 30.0492 176.4810 13 H 5.0838 8.5240 113.8090 52.8124 31.2766 172.6493 14 P 4.2143 0.0000 0.0000 62.6145 31.3522 175.7992 15 A 4.0692 8.9375 126.2634 52.9416 17.8121 176.3730 16 E 4.5383 8.4436 121.8047 55.0753 30.5524 175.7585 17 N 4.4504 8.7088 120.9000 55.0900 38.9568 176.1140 18 G 3.9143 9.0069 112.7449 45.8746 0.0000 173.8568 19 K 4.6134 7.6464 123.2127 52.9716 33.8172 182.1924 20 S 4.0314 8.5692 121.1756 58.6278 63.5051 173.3078 21 N 5.0252 8.6611 121.7503 52.9783 42.7576 172.2351 22 F 5.2781 8.9497 115.7011 55.7374 43.3591 173.9851 23 L 3.9943 8.9386 125.6642 53.8194 43.1008 174.8160 24 N 5.4022 8.9810 124.4952 51.5463 41.5232 173.0733 25 C 5.3391 9.1514 122.2116 54.9792 47.4103 171.9613 26 Y 5.5724 9.3713 126.5466 56.0747 41.9495 174.1920 27 V 5.0550 8.3754 119.0829 59.8511 35.6054 174.9070 28 S 5.4115 8.4622 117.3113 57.7805 67.0323 174.2108 29 G 4.2664 8.8101 105.2255 46.4927 0.0000 173.1772 30 F 5.1955 7.5106 113.6196 55.5564 41.2694 173.8315 31 H 5.0847 9.0074 115.2366 54.8848 33.8672 172.0405 32 P 5.0632 0.0000 0.0000 62.2517 32.0698 176.4773 33 S 3.9423 8.2988 113.5938 60.6738 63.0245 173.9881 34 D 4.3581 7.9406 120.6560 54.7352 40.4680 175.3018 35 I 4.7218 8.0619 123.8650 59.4198 41.4611 173.2401 36 E 4.5836 8.9103 130.1120 54.4587 31.7063 174.6530 37 V 4.6199 7.9588 125.8202 61.2555 34.1933 173.8819 38 D 4.9284 9.1908 128.0494 52.3942 44.2182 175.0696 39 L 4.8639 8.3079 122.0299 53.4762 43.7978 175.5112 40 L 5.1505 9.0120 123.2112 52.7886 45.8147 175.7543 41 K 4.3689 8.9592 122.8381 54.8347 34.3395 175.4839 42 N 4.2818 9.7917 124.5888 54.2109 36.4977 175.1163 43 G 4.0411 8.5807 110.6735 46.3027 0.0000 175.4488 *44 E 4.1937 7.8844 115.9721 54.9038 30.3980 180.0879 45 R 4.2586 8.3840 124.4038 55.3655 30.8014 175.9243 46 I 3.9716 8.4691 129.3870 61.2306 37.0953 175.9303 *47 E 3.9426 8.1798 122.5603 58.7243 30.2080 175.2031 48 K 4.3037 7.5652 122.4194 55.1329 31.0660 175.0009 49 V 4.1880 7.6021 119.7396 61.3764 33.3329 175.2759 50 E 4.4677 8.5032 128.1962 55.8411 31.9201 174.2261 51 H 5.6629 7.8938 114.0852 55.6949 30.9346 173.5598 52 S 4.6029 8.5261 114.8196 57.9005 64.6121 172.9619 53 D 4.6204 8.4449 120.1970 52.8842 41.3779 176.3714 54 L 3.8662 8.4751 125.5731 56.3657 42.7330 175.9858 55 S 4.6570 8.0523 119.6694 57.6837 66.2856 171.8277 56 F 5.2161 7.4716 113.3904 55.9821 40.7863 174.1393 57 S 4.6693 9.1891 119.3479 57.4269 64.2741 176.1283 *58 K 4.0757 8.5188 122.6477 57.5792 30.9159 175.3978 59 D 4.5251 7.8921 115.3588 52.9328 39.4619 177.7351 60 W 3.6105 8.0017 118.1831 57.1572 27.5151 174.5555 61 S 4.2826 7.4499 113.7387 58.1513 64.2498 173.4751 62 F 5.4399 8.2713 119.6359 55.8262 40.9324 174.5399 63 Y 5.4877 7.6934 117.5398 55.9168 41.5230 173.7142 64 L 5.2076 9.1572 121.4092 52.9775 46.8617 175.1498 65 L 5.3859 9.4599 123.6797 53.8503 45.0244 174.5490 66 Y 5.1339 9.2390 125.1130 56.7509 39.8629 174.6232 67 Y 5.9075 8.3683 121.1657 55.0296 42.3821 173.9689 68 T 4.8404 8.2461 112.4710 60.9655 70.7768 172.6688 69 E 3.8217 8.8885 127.2837 56.4325 30.5045 176.1525 70 F 4.5389 8.4237 114.0378 56.6947 41.5649 173.0883 71 T 4.4527 8.4043 118.3401 61.1333 69.4993 172.6954 72 P 4.3915 0.0000 0.0000 63.1479 32.5548 175.8218 73 T 5.0077 8.7296 119.8155 62.5343 72.6980 175.6371 *74 E 3.8422 9.1472 120.3395 58.4101 29.9694 178.9616 75 K 4.3611 7.9656 115.5953 57.7439 33.6642 176.2858 76 D 4.6012 7.5606 120.0496 53.3041 41.8819 175.2686 77 E 4.7366 8.9588 123.7814 55.1872 31.4049 174.7169 78 Y 5.2743 8.9780 121.4470 56.5506 41.5716 174.5140 79 A 5.3314 9.1601 123.2482 51.1128 24.1153 174.0762 80 C 5.1449 9.1443 117.8532 55.3524 45.1210 172.7709 81 R 4.9515 9.2620 128.6255 55.1412 31.1974 175.1334 82 V 4.8363 8.8356 126.5587 61.0993 34.9844 173.6830 83 N 5.2515 9.0469 124.7400 52.4933 42.6994 172.3529 84 H 4.9680 8.4548 121.9428 55.2916 32.8656 174.8379 85 V 3.7125 8.4129 116.5686 64.2207 31.6324 177.7664 86 T 4.1296 8.1025 109.2697 62.9898 69.1270 173.9208 87 L 4.5963 8.0931 124.5242 53.0405 42.4500 177.6404 88 S 4.0634 8.6786 118.9812 60.3553 63.4295 173.8975 89 Q 4.5778 7.2124 117.1600 53.9445 31.2159 172.2318 90 P 4.4441 0.0000 0.0000 62.7254 32.0677 175.9114 91 K 4.1934 9.0395 127.1698 56.2069 33.2935 175.3430 92 I 4.8673 8.3680 128.2933 59.5955 39.3175 175.1024 93 V 4.4273 8.5174 126.5832 60.9954 33.9955 174.9193 94 K 4.7043 8.7970 127.2394 55.6890 33.4109 176.1626 95 W 4.7848 8.9969 133.8666 56.7942 31.7491 175.0746 96 D 4.4938 8.4424 126.4239 51.9187 42.3919 176.2532 97 R 3.6456 7.7403 122.5583 57.7711 29.2292 176.5752 98 D 4.8301 7.5955 116.6571 54.3739 41.3696 176.2722 99 M 4.3759 8.0715 125.2134 55.5516 32.8105 175.1657 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 I 8.02 4.09 1.88 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 1.07 0.93 0.00 0.00 2 Q 8.73 4.90 0.00 2.08 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.88 6.66 0.00 0.00 0.00 0.00 0.00 2.45 2.35 0.00 3 R 8.92 4.75 0.00 1.91 1.94 0.00 3.16 0.00 0.00 3.30 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.85 0.00 4 T 8.47 4.63 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 1.24 0.00 0.00 5 P 0.00 4.60 0.00 1.83 1.57 0.00 3.61 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.61 0.00 6 K 9.13 4.50 0.00 1.87 1.83 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.46 7.81 7 I 8.20 4.72 1.91 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 1.29 0.47 0.94 0.00 0.00 8 Q 9.43 4.62 0.00 2.35 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.79 0.00 0.00 0.00 0.00 0.00 2.40 2.50 0.00 9 V 8.61 4.90 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 1.09 0.00 0.00 10 Y 8.40 5.37 0.00 3.21 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 11 S 9.04 5.16 0.00 4.12 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 R 8.87 4.15 0.00 1.85 2.12 0.00 2.95 0.00 0.00 3.03 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.51 0.00 13 H 8.52 5.08 0.00 3.33 3.22 0.00 5.72 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 P 0.00 4.21 0.00 2.10 2.07 0.00 3.78 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.16 0.00 15 A 8.94 4.07 1.68 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 16 E 8.44 4.54 0.00 2.02 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 2.31 2.53 0.00 17 N 8.71 4.45 0.00 2.70 2.82 0.00 0.00 7.22 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 G 9.01 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 19 K 7.65 4.61 0.00 1.53 1.58 0.00 1.83 0.00 0.00 1.70 0.00 0.00 2.69 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.29 1.26 7.81 20 S 8.57 4.03 0.00 3.70 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 21 N 8.66 5.03 0.00 2.71 2.39 0.00 0.00 6.63 8.07 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 22 F 8.95 5.28 0.00 3.00 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 23 L 8.94 3.99 0.00 0.27 0.83 -0.23 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 24 N 8.98 5.40 0.00 1.56 1.95 0.00 0.00 5.94 7.94 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 25 C 9.15 5.34 0.00 2.91 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 26 Y 9.37 5.57 0.00 3.31 3.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.38 5.06 1.74 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 0.68 0.00 0.00 0.92 0.00 0.00 28 S 8.46 5.41 0.00 3.97 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 29 G 8.81 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 0.00 0.00 0.00 30 F 7.51 5.20 0.00 3.12 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 31 H 9.01 5.08 0.00 3.22 3.37 0.00 5.58 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 P 0.00 5.06 0.00 2.11 2.13 0.00 3.94 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 1.99 1.99 0.00 33 S 8.30 3.94 0.00 3.43 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 34 D 7.94 4.36 0.00 2.63 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 35 I 8.06 4.72 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 1.03 0.76 0.98 0.00 0.00 36 E 8.91 4.58 0.00 2.04 1.70 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 2.12 2.17 0.00 37 V 7.96 4.62 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 0.65 0.00 0.00 38 D 9.19 4.93 0.00 2.47 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 39 L 8.31 4.86 0.00 1.54 1.50 0.86 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 40 L 9.01 5.15 0.00 1.51 1.51 0.91 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.96 4.37 0.00 1.76 1.62 0.00 1.90 0.00 0.00 1.67 0.00 0.00 2.82 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.15 0.86 7.81 42 N 9.79 4.28 0.00 2.81 2.87 0.00 0.00 7.28 7.56 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 43 G 8.58 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 0.00 0.00 0.00 *44 E 7.88 4.19 0.00 1.93 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.11 0.00 45 R 8.38 4.26 0.00 1.74 1.85 0.00 3.34 0.00 0.00 3.20 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.62 0.00 46 I 8.47 3.97 1.90 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 1.21 0.77 0.92 0.00 0.00 *47 E 8.18 3.94 0.00 1.98 1.74 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 2.23 1.91 0.00 48 K 7.57 4.30 0.00 1.73 1.78 0.00 1.70 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.42 1.41 7.81 49 V 7.60 4.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.97 0.00 0.00 50 E 8.50 4.47 0.00 1.16 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 2.09 2.00 0.00 51 H 7.89 5.66 0.00 2.08 2.00 0.00 5.32 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 S 8.53 4.60 0.00 4.00 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 53 D 8.44 4.62 0.00 2.69 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 54 L 8.48 3.87 0.00 1.59 1.60 0.78 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 55 S 8.05 4.66 0.00 3.83 2.97 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 56 F 7.47 5.22 0.00 2.90 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 57 S 9.19 4.67 0.00 4.14 3.86 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 *58 K 8.52 4.08 0.00 1.77 1.76 0.00 1.79 0.00 0.00 1.76 0.00 0.00 3.00 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.37 1.03 7.81 59 D 7.89 4.53 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 60 W 8.00 3.61 0.00 3.21 2.99 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 61 S 7.45 4.28 0.00 3.71 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 62 F 8.27 5.44 0.00 1.66 2.48 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 63 Y 7.69 5.49 0.00 2.80 2.99 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 64 L 9.16 5.21 0.00 1.89 1.65 1.16 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 65 L 9.46 5.39 0.00 2.08 1.70 1.16 0.95 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 66 Y 9.24 5.13 0.00 3.04 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 67 Y 8.37 5.91 0.00 3.05 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 68 T 8.25 4.84 4.20 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 1.05 0.00 0.00 69 E 8.89 3.82 0.00 1.71 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 1.64 2.28 0.00 70 F 8.42 4.54 0.00 2.77 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 T 8.40 4.45 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 72 P 0.00 4.39 0.00 2.07 2.17 0.00 3.31 0.00 0.00 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.66 0.00 73 T 8.73 5.01 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 *74 E 9.15 3.84 0.00 1.98 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 2.23 1.87 0.00 75 K 7.97 4.36 0.00 1.87 1.98 0.00 1.55 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.39 1.47 7.81 76 D 7.56 4.60 0.00 2.87 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 77 E 8.96 4.74 0.00 1.89 1.90 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 2.29 2.27 0.00 78 Y 8.98 5.27 0.00 3.06 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 79 A 9.16 5.33 1.27 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 0.00 0.00 80 C 9.14 5.14 0.00 2.94 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 R 9.26 4.95 0.00 1.85 1.72 0.00 3.05 0.00 0.00 3.06 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.53 0.00 82 V 8.84 4.84 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.80 0.00 0.00 83 N 9.05 5.25 0.00 2.73 2.52 0.00 0.00 6.56 7.63 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 84 H 8.45 4.97 0.00 3.09 3.01 0.00 5.74 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 V 8.41 3.71 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 0.74 0.00 0.00 0.89 0.00 0.00 86 T 8.10 4.13 4.30 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 1.31 0.00 0.00 87 L 8.09 4.60 0.00 1.82 1.86 0.93 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 88 S 8.68 4.06 0.00 3.98 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 89 Q 7.21 4.58 0.00 1.96 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.85 0.00 0.00 0.00 0.00 0.00 2.26 2.32 0.00 90 P 0.00 4.44 0.00 1.94 2.01 0.00 3.66 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 91 K 9.04 4.19 0.00 1.87 1.66 0.00 1.49 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.43 1.47 7.81 92 I 8.37 4.87 1.88 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 1.39 1.01 0.92 0.00 0.00 93 V 8.52 4.43 2.13 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 1.07 0.00 0.00 0.97 0.00 0.00 94 K 8.80 4.70 0.00 1.75 1.82 0.00 1.83 0.00 0.00 1.68 0.00 0.00 2.82 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.49 1.48 7.81 95 W 9.00 4.78 0.00 3.27 3.46 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.44 4.49 0.00 2.68 2.40 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 97 R 7.74 3.65 0.00 1.74 1.11 0.00 2.95 0.00 0.00 3.13 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.44 0.00 98 D 7.60 4.83 0.00 2.64 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 99 M 8.07 4.38 0.00 2.00 2.03 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.45 0.00 * Residues marked with a * may have inaccurate shift predictions.