NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 Q 4.2339 8.3449 121.7111 55.8407 30.3836 174.4105 5 T 4.2155 8.3012 120.3425 62.5093 69.7762 171.6576 6 K 5.0985 10.1742 130.0629 54.7227 35.0807 174.5751 7 I 5.2382 9.1075 127.9927 59.5204 41.2635 173.9764 8 L 4.7266 8.2780 128.1273 53.4215 44.2214 175.0711 9 I 4.7127 8.2587 126.4058 59.7895 39.9650 174.8799 10 I 4.6466 8.5309 130.0931 60.2364 37.6262 174.4044 11 D 4.6116 8.7398 126.2841 53.1002 44.6230 176.3871 12 G 3.7402 9.0485 114.4815 47.1914 0.0000 173.8004 13 D 4.6034 8.5164 120.5294 52.9821 40.7510 176.3429 14 K 4.1480 8.4077 127.1440 59.3257 32.1776 178.6400 15 D 4.4140 8.1593 118.8714 57.2498 40.7484 178.1606 16 N 4.2569 8.5872 117.5496 56.7541 38.8708 176.5682 17 C 4.0019 8.3399 118.4750 62.9207 28.2109 175.9230 18 Q 4.1925 8.5200 121.1440 59.1336 28.8192 177.9288 19 K 3.8198 8.1115 120.6518 59.5598 32.1405 178.2892 20 L 3.8126 8.2476 120.6206 57.9857 42.0908 178.3234 21 K 3.8610 8.9066 120.9062 59.8015 32.0719 178.5234 22 G 3.6857 8.4059 105.8262 47.8256 0.0000 175.0580 23 F 3.9460 8.0244 122.7122 61.1596 39.4751 177.3563 24 L 3.8365 8.1627 118.3222 57.3660 41.3463 179.2064 25 E 4.4241 8.5023 121.3560 58.5127 29.4085 178.1820 26 E 4.1213 7.9441 115.5850 57.8050 29.8303 177.8823 27 K 4.2004 6.8623 118.3465 55.8521 32.2858 177.2493 28 G 3.9080 7.7419 107.2148 45.4431 0.0000 173.6653 29 I 4.4287 7.4628 121.1623 60.0634 39.0378 175.1082 30 S 4.5931 9.1395 122.2343 58.1520 63.6320 172.8022 31 I 5.1712 8.3397 126.7047 59.7691 40.1542 174.3740 32 D 5.1410 8.9583 126.4685 52.5405 43.8769 175.3339 33 L 5.1759 8.3480 119.7717 52.9417 45.3258 175.7605 34 A 4.5339 8.5136 122.3658 50.6253 22.3698 176.3816 35 Y 4.8203 9.2801 116.8114 57.4369 39.6918 175.6043 36 N 4.8020 7.6025 116.5679 50.8435 41.1566 174.7399 37 C 4.0184 9.2600 118.3532 63.2194 28.2361 175.6250 38 E 3.8556 8.0506 120.4858 59.9545 29.0973 178.6929 39 E 3.9666 9.1573 118.2009 59.4756 29.5566 179.4906 40 A 3.8695 8.0336 120.5435 55.3545 18.6415 179.5032 41 I 3.9260 8.2059 118.6500 64.7376 36.6664 178.9137 42 G 3.6770 8.0481 106.0958 47.6285 0.0000 176.1173 43 K 4.1722 8.0535 121.0922 59.3237 31.8544 179.5458 44 I 4.0262 8.2612 119.6289 64.5412 37.0771 178.2114 45 F 4.1355 8.0567 116.5575 60.0384 38.7998 177.7309 46 S 4.4046 7.8251 113.5669 60.3803 63.3201 174.5551 47 N 4.6870 7.7094 116.6552 51.5746 40.3735 174.3144 48 K 4.4833 7.7354 117.3602 54.9044 35.0320 175.5870 49 Y 4.8480 8.2776 119.3546 56.3947 41.0802 175.2456 50 D 4.7348 9.0684 121.7434 56.1404 42.2353 176.7700 51 L 4.6793 7.6490 118.2738 53.8937 45.8196 173.9307 52 I 4.9039 8.3933 125.1021 59.5282 41.0138 174.1891 53 F 4.9214 9.2189 125.9662 55.8410 41.0173 174.5807 54 L 4.7949 8.6579 125.4525 53.1108 44.8783 175.0620 55 E 4.5191 8.4585 127.2004 55.5818 31.1466 177.3178 56 I 3.3490 8.1811 125.5989 63.9923 37.5284 176.2462 57 I 4.3326 7.9179 122.6871 60.5571 36.6002 175.3324 58 L 4.9175 7.7953 124.1197 52.4433 45.4229 177.4159 59 S 4.2975 8.8929 116.4764 60.9721 63.1261 175.0100 60 D 4.8575 9.3533 119.1494 50.3711 40.1808 176.5580 61 G 4.1103 7.0347 107.7097 45.3301 0.0000 171.8008 62 D 5.3922 7.9904 118.8501 50.9852 43.5957 176.9090 63 G 3.5302 8.4627 107.9397 47.6223 0.0000 176.2304 64 W 4.4701 7.6540 120.0368 60.0355 29.0365 178.3374 65 T 4.1610 8.7308 115.7017 66.7355 68.0446 176.6662 66 L 3.9779 8.1836 122.3759 58.2496 41.8844 178.5288 67 C 4.0328 8.5784 118.9907 62.4605 31.3245 175.5071 68 K 4.0437 7.5663 118.0868 59.6133 31.9870 179.1392 69 K 4.1520 8.0200 117.7844 59.5708 32.1092 179.0500 70 I 3.7141 7.8523 120.0174 64.7408 36.6664 178.5070 71 R 4.3042 8.3159 120.7592 58.6982 29.6245 177.5130 72 N 4.2502 8.0485 115.2063 54.8690 39.1553 175.1835 73 V 4.2962 7.6221 117.3082 63.2093 33.3814 174.9137 74 T 4.6334 7.5082 112.6909 61.8136 70.2993 173.3665 75 T 4.7818 8.3318 116.7394 61.4471 69.3127 173.9707 76 C 4.5892 7.7387 116.9303 57.4467 31.1790 171.5250 77 P 4.5864 0.0000 0.0000 63.6995 31.9660 174.7319 78 I 4.7619 9.0252 124.3189 59.3203 40.1777 174.6302 79 V 4.6370 8.2784 126.4483 61.4428 34.4457 175.1797 80 Y 5.3873 8.7046 126.6397 57.1784 40.5782 174.3026 *82 T 4.5062 8.1787 112.8883 63.1283 68.4286 175.0701 83 Y 4.1706 8.6163 121.5086 59.4056 38.5671 175.8978 84 I 3.8053 7.8733 120.6982 62.2646 37.0004 175.0060 85 N 5.0479 8.7632 123.9469 53.3388 39.5200 174.7865 86 E 4.3866 7.9781 115.6782 55.3206 31.9114 177.0433 87 D 4.2719 8.4405 121.5641 57.5888 40.9962 179.1301 88 Q 3.9017 7.9802 118.1197 58.7064 28.6239 178.8103 89 S 4.1064 7.8672 113.7432 61.4336 62.6698 175.7803 90 I 2.6126 7.0422 121.8679 64.0226 36.9306 177.8030 91 L 3.8652 8.2682 121.1879 58.6339 41.8591 178.9944 92 N 4.3285 8.3098 115.9235 56.0303 38.3925 177.2092 93 A 4.1882 8.7483 122.6130 55.4476 18.4743 179.7861 94 L 4.1545 8.1750 117.3948 57.9883 41.4552 179.4899 95 N 4.5263 7.9371 115.4367 55.9649 38.5365 176.8225 96 S 4.5589 7.9933 114.0462 58.8748 62.9897 174.7648 97 G 4.0788 8.0932 109.7355 45.2591 0.0000 174.6336 98 G 4.0860 7.8916 108.1646 46.1471 0.0000 172.7455 99 D 4.9788 8.8186 118.0536 54.8213 43.4876 176.0504 100 D 4.7978 7.8649 115.7102 53.4165 45.1748 173.5751 101 Y 4.9924 8.5536 122.4077 56.1579 41.2882 173.8966 102 L 4.8714 8.9147 127.4777 53.1015 44.0167 176.1917 103 I 4.5001 8.2489 123.8962 60.1155 38.1831 176.0271 104 K 4.1353 8.3569 127.1197 55.1245 32.6889 175.5519 105 P 4.2333 0.0000 0.0000 62.3786 31.9803 176.4358 106 L 4.0089 8.0774 121.7764 54.4211 42.3999 177.0891 107 N 4.5702 8.3721 121.5112 52.0492 39.1954 175.1243 108 L 3.4661 8.1355 129.1438 57.9198 41.5844 179.3757 109 E 4.1582 7.9491 117.6799 59.4187 29.4001 179.2907 110 I 3.7307 7.6697 119.4268 64.1862 37.2665 177.8913 111 L 4.0134 8.1295 121.4470 58.5798 41.9306 178.5315 112 Y 4.4710 8.5716 119.4375 60.4850 38.6723 177.6328 113 A 3.8617 8.2593 121.9280 55.2893 18.5400 179.9109 114 K 3.9408 8.3878 116.9583 59.1509 31.9074 180.0143 115 V 3.5886 7.7816 118.9480 66.0267 31.5522 178.2152 116 K 3.7545 8.2995 118.3164 59.1482 31.6758 179.2562 117 A 3.9128 8.1099 121.1266 55.3910 18.1932 179.7049 118 I 3.6128 7.6537 116.9145 64.3960 37.1642 178.5668 119 L 4.1087 7.9623 119.2500 57.7347 41.2737 178.6522 120 R 3.9975 8.3187 119.0495 59.2513 30.9198 176.7278 121 R 4.3141 7.7706 118.6751 55.7240 26.7849 174.9497 *123 N 4.6815 7.8235 118.7396 52.8618 40.2714 175.3304 124 S 4.2840 7.8478 119.7715 57.5454 63.1847 174.0426 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 4 Q 8.34 4.23 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.93 0.00 0.00 0.00 0.00 0.00 2.26 2.41 0.00 5 T 8.30 4.22 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 1.28 0.00 0.00 6 K 10.17 5.10 0.00 1.81 1.65 0.00 1.45 0.00 0.00 1.60 0.00 0.00 2.64 0.00 0.00 2.36 0.00 0.00 0.00 0.00 1.41 1.42 7.81 7 I 9.11 5.24 2.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.68 1.16 0.00 0.00 8 L 8.28 4.73 0.00 0.27 0.70 0.64 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 9 I 8.26 4.71 1.78 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.57 0.82 0.00 0.00 10 I 8.53 4.65 1.86 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.86 0.85 0.00 0.00 11 D 8.74 4.61 0.00 2.67 2.46 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 12 G 9.05 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 0.00 0.00 0.00 13 D 8.52 4.60 0.00 2.76 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 14 K 8.41 4.15 0.00 1.81 1.88 0.00 1.49 0.00 0.00 1.16 0.00 0.00 2.62 0.00 0.00 2.44 0.00 0.00 0.00 0.00 1.26 1.35 7.81 15 D 8.16 4.41 0.00 2.89 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 16 N 8.59 4.26 0.00 2.84 2.97 0.00 0.00 7.21 7.07 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 17 C 8.34 4.00 0.00 3.28 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 18 Q 8.52 4.19 0.00 2.35 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.74 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 19 K 8.11 3.82 0.00 1.99 1.87 0.00 1.61 0.00 0.00 1.52 0.00 0.00 2.87 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.45 7.81 20 L 8.25 3.81 0.00 1.95 1.52 0.54 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.91 3.86 0.00 1.86 1.99 0.00 1.70 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.27 0.00 0.00 0.00 0.00 1.57 1.48 7.81 22 G 8.41 3.69 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 0.00 0.00 0.00 23 F 8.02 3.95 0.00 3.21 3.14 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 24 L 8.16 3.84 0.00 1.78 1.76 1.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 25 E 8.50 4.42 0.00 2.29 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 2.28 2.16 0.00 26 E 7.94 4.12 0.00 2.02 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 2.01 2.11 0.00 27 K 6.86 4.20 0.00 1.73 1.55 0.00 0.81 0.00 0.00 1.19 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.63 0.21 7.81 28 G 7.74 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 29 I 7.46 4.43 2.08 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.45 1.06 0.00 0.00 30 S 9.14 4.59 0.00 4.08 3.88 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 31 I 8.34 5.17 1.89 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 1.40 0.98 0.91 0.00 0.00 32 D 8.96 5.14 0.00 2.83 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 33 L 8.35 5.18 0.00 1.21 1.08 0.88 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 34 A 8.51 4.53 1.09 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 0.00 0.00 35 Y 9.28 4.82 0.00 3.19 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 36 N 7.60 4.80 0.00 3.38 2.94 0.00 0.00 6.25 7.68 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 37 C 9.26 4.02 0.00 2.99 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 38 E 8.05 3.86 0.00 1.99 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 0.00 2.30 2.37 0.00 39 E 9.16 3.97 0.00 2.24 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 2.37 2.39 0.00 40 A 8.03 3.87 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 41 I 8.21 3.93 1.97 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 1.47 1.32 0.75 0.00 0.00 42 G 8.05 3.68 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 0.00 43 K 8.05 4.17 0.00 2.00 2.04 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.63 1.61 7.81 44 I 8.26 4.03 2.10 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 1.85 0.81 1.02 0.00 0.00 45 F 8.06 4.14 0.00 3.25 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 46 S 7.83 4.40 0.00 3.92 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 47 N 7.71 4.69 0.00 1.96 2.32 0.00 0.00 6.95 7.67 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 48 K 7.74 4.48 0.00 1.54 1.57 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.22 1.30 7.81 49 Y 8.28 4.85 0.00 2.91 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 50 D 9.07 4.73 0.00 2.68 2.74 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 51 L 7.65 4.68 0.00 1.68 1.45 0.66 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 52 I 8.39 4.90 1.70 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.55 0.73 0.00 0.00 53 F 9.22 4.92 0.00 2.91 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 54 L 8.66 4.79 0.00 1.38 0.83 0.80 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.46 4.52 0.00 2.16 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 2.21 2.75 0.00 56 I 8.18 3.35 1.58 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.44 -0.42 0.00 0.00 57 I 7.92 4.33 1.87 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 1.29 0.44 0.92 0.00 0.00 58 L 7.80 4.92 0.00 1.92 1.51 0.88 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 59 S 8.89 4.30 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 60 D 9.35 4.86 0.00 2.78 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 61 G 7.03 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 62 D 7.99 5.39 0.00 2.72 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 63 G 8.46 3.53 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 0.00 0.00 0.00 64 W 7.65 4.47 0.00 3.65 3.18 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 65 T 8.73 4.16 4.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 66 L 8.18 3.98 0.00 1.76 1.67 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 67 C 8.58 4.03 0.00 3.29 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 68 K 7.57 4.04 0.00 1.99 1.93 0.00 1.84 0.00 0.00 1.76 0.00 0.00 3.08 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.77 7.81 69 K 8.02 4.15 0.00 1.99 1.90 0.00 1.72 0.00 0.00 1.85 0.00 0.00 3.00 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.57 1.58 7.81 70 I 7.85 3.71 1.98 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 1.42 0.72 0.89 0.00 0.00 71 R 8.32 4.30 0.00 1.96 2.19 0.00 3.19 0.00 0.00 3.39 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.57 0.00 72 N 8.05 4.25 0.00 2.85 3.11 0.00 0.00 6.94 7.38 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 73 V 7.62 4.30 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 0.78 0.00 0.00 1.00 0.00 0.00 74 T 7.51 4.63 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 1.27 0.00 0.00 75 T 8.33 4.78 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 76 C 7.74 4.59 0.00 3.03 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 77 P 0.00 4.59 0.00 2.04 2.20 0.00 3.73 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 2.10 1.97 0.00 78 I 9.03 4.76 1.71 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 0.98 0.87 0.55 0.00 0.00 79 V 8.28 4.64 1.26 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 1.08 0.00 0.00 0.67 0.00 0.00 80 Y 8.70 5.39 0.00 2.61 2.41 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 *82 T 8.18 4.51 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 0.85 0.00 0.00 83 Y 8.62 4.17 0.00 3.01 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 84 I 7.87 3.81 2.08 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.58 1.16 0.00 0.00 85 N 8.76 5.05 0.00 2.89 2.83 0.00 0.00 7.27 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 86 E 7.98 4.39 0.00 2.05 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 2.45 2.37 0.00 87 D 8.44 4.27 0.00 2.63 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 88 Q 7.98 3.90 0.00 1.96 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.92 0.00 0.00 0.00 0.00 0.00 2.39 2.28 0.00 89 S 7.87 4.11 0.00 4.13 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 90 I 7.04 2.61 1.67 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.33 0.65 0.00 0.00 91 L 8.27 3.87 0.00 1.86 1.61 0.87 0.88 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 92 N 8.31 4.33 0.00 2.60 2.64 0.00 0.00 6.97 7.00 0.00 0.00 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 A 8.75 4.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 L 8.17 4.15 0.00 1.87 1.78 0.93 0.73 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 95 N 7.94 4.53 0.00 2.87 2.91 0.00 0.00 7.08 7.06 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 96 S 7.99 4.56 0.00 4.27 4.16 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 97 G 8.09 4.08 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 0.00 98 G 7.89 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 0.00 0.00 0.00 0.00 99 D 8.82 4.98 0.00 2.63 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 0.00 100 D 7.86 4.80 0.00 2.71 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.55 4.99 0.00 2.96 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 0.00 102 L 8.91 4.87 0.00 1.50 1.56 1.07 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 103 I 8.25 4.50 1.91 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 1.47 0.88 0.97 0.00 0.00 104 K 8.36 4.14 0.00 0.79 0.75 0.00 1.08 0.00 0.00 1.28 0.00 0.00 2.77 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.12 1.07 7.81 105 P 0.00 4.23 0.00 2.04 2.00 0.00 3.72 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 2.11 2.33 0.00 106 L 8.08 4.01 0.00 1.47 1.44 0.71 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 107 N 8.37 4.57 0.00 2.74 2.69 0.00 0.00 7.19 6.66 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 0.00 108 L 8.14 3.47 0.00 1.13 0.13 0.50 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 109 E 7.95 4.16 0.00 2.01 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 0.00 2.46 2.42 0.00 110 I 7.67 3.73 2.03 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 1.54 0.84 0.94 0.00 0.00 111 L 8.13 4.01 0.00 1.66 1.82 0.55 1.22 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 0.00 112 Y 8.57 4.47 0.00 3.58 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 0.00 113 A 8.26 3.86 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 0.00 114 K 8.39 3.94 0.00 2.00 1.91 0.00 1.70 0.00 0.00 1.65 0.00 0.00 3.07 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.48 7.81 115 V 7.78 3.59 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 1.25 0.00 0.00 1.29 0.00 0.00 116 K 8.30 3.75 0.00 1.73 1.67 0.00 0.61 0.00 0.00 0.70 0.00 0.00 2.75 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.15 0.76 7.81 117 A 8.11 3.91 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 0.00 118 I 7.65 3.61 1.96 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 1.50 0.81 0.87 0.00 0.00 119 L 7.96 4.11 0.00 1.72 1.71 0.95 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 120 R 8.32 4.00 0.00 2.17 1.99 0.00 3.06 0.00 0.00 3.05 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 121 R 7.77 4.31 0.00 1.83 1.94 0.00 3.34 0.00 0.00 3.27 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.62 0.00 *123 N 7.82 4.68 0.00 2.89 2.88 0.00 0.00 6.38 7.64 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 0.00 124 S 7.85 4.28 0.00 4.18 3.88 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 * Residues marked with a * may have inaccurate shift predictions.