NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.4742 8.3193 116.7867 58.4446 64.4573 172.5281 5 R 4.4994 8.4109 117.9595 54.1374 32.8597 172.3555 6 I 5.0490 9.2158 123.5732 59.7474 40.1511 176.0043 7 E 4.8285 9.0843 125.1706 54.7560 34.0893 174.3670 8 L 5.2311 8.6870 122.3693 53.4173 44.1138 175.8217 9 G 4.4379 9.1660 108.3900 44.3929 0.0000 171.6142 10 D 4.9406 8.7013 119.7878 54.0294 41.8215 176.3486 11 V 4.2371 8.2720 121.5407 62.1356 32.7384 175.3486 12 T 4.8179 9.3942 116.3255 58.9158 71.9288 172.9393 13 P 4.2905 0.0000 0.0000 65.9605 31.4416 177.7082 14 H 4.2886 7.9602 116.6034 58.1179 30.0444 175.2767 15 N 4.9819 8.1959 114.1304 51.7347 38.3731 175.7069 16 I 3.7093 7.9602 120.0577 64.6925 37.9233 177.5939 17 K 3.8836 7.9866 118.6354 59.3470 31.8834 178.9866 18 Q 3.9432 7.9679 119.5559 58.8346 28.9884 177.5995 19 L 3.9690 7.9979 121.4617 58.1579 42.1329 178.8685 20 K 3.9146 8.0015 120.7696 58.9536 31.8810 178.8758 21 R 4.0668 7.9933 118.2404 59.2050 29.9320 179.0041 22 L 4.0166 8.0391 118.6420 58.0556 41.7090 179.3107 23 N 4.7361 8.5922 116.5547 56.7490 38.2870 177.5294 24 Q 4.1670 8.2466 118.5349 58.5303 28.7937 178.5428 25 V 3.7778 7.2519 118.9756 65.8532 31.7641 177.8270 26 I 3.6441 7.7390 118.4258 62.1411 37.3980 176.2853 27 F 4.9512 7.4563 117.1610 55.0076 41.0496 173.7678 28 P 4.5665 0.0000 0.0000 63.2815 31.6148 176.2394 29 V 4.3915 7.4274 111.9647 59.4753 34.5461 175.4329 30 S 4.4887 8.1318 116.9586 57.9207 64.1581 173.0236 31 Y 4.4634 8.1679 118.5170 55.9801 40.2542 175.6713 32 N 4.9029 8.4937 120.7091 51.8538 39.3262 175.5618 33 D 4.6229 8.7709 117.1637 57.5305 40.5802 178.9012 34 K 3.9730 8.2219 119.7730 59.2159 32.2368 178.3383 35 F 3.9574 8.7174 121.0734 61.7408 39.3424 176.8839 36 Y 4.0937 7.8460 115.2295 60.6429 37.4273 178.4088 37 K 4.0997 8.4460 119.8705 59.7526 32.2142 179.1303 38 D 4.2999 8.2868 119.2431 57.3263 40.4374 179.2659 39 V 3.4819 7.2900 112.1221 63.9673 31.5131 178.1052 40 L 4.2128 7.5201 117.4059 56.3142 41.5346 177.4218 41 E 4.5646 7.6484 116.8282 56.1521 30.1317 176.5352 42 V 4.3809 7.4976 111.2017 60.0889 33.6849 176.4869 43 G 3.7825 7.6853 111.5082 47.1756 0.0000 176.0709 44 E 4.3397 8.8945 123.5049 57.0715 29.4803 177.1813 45 L 4.1758 7.9630 118.9802 55.9679 41.8758 176.1619 46 A 5.2447 7.6603 120.6353 50.0752 21.8680 175.7651 47 K 4.7961 9.1051 120.2959 54.7948 37.1639 175.6023 48 L 4.7857 8.8275 122.7822 53.8202 43.8975 175.3496 49 A 5.0463 8.7118 124.2269 50.4710 21.5386 175.2270 50 Y 5.0451 9.2342 120.3423 55.9965 41.5248 174.6977 51 F 4.7562 9.3738 126.0538 56.3901 41.8935 174.9582 52 N 4.1347 9.1093 126.2774 54.5663 36.5156 175.0305 53 D 4.5256 8.2778 112.6726 54.7328 38.8461 173.9841 54 I 4.3999 7.6535 121.1438 59.1741 38.5910 174.9417 55 A 3.9072 8.6344 128.8660 52.3460 18.5281 177.0588 56 V 4.2754 8.5965 114.7786 60.6385 34.6723 175.1781 57 G 4.2680 7.5661 106.5988 46.1437 0.0000 171.8229 58 A 5.2067 8.4315 119.8829 50.8386 23.2063 175.8705 59 V 4.9087 8.7486 118.9233 60.1549 34.8055 174.4049 60 C 5.0973 9.1076 121.7619 58.2484 31.0688 173.1893 61 C 5.0866 9.0308 121.1099 57.8667 31.6793 173.3969 62 R 4.6754 8.8537 119.7611 54.7387 33.5229 173.9228 63 V 4.5872 8.5712 125.8412 62.4215 32.6922 174.2465 64 D 4.9097 9.4199 128.3219 52.3911 43.3044 175.9759 65 H 5.1480 8.8313 123.7097 53.6912 28.4743 173.2036 66 S 4.7245 7.4807 115.9804 57.2110 65.9499 174.8916 67 Q 3.2800 9.3589 119.3644 57.5803 25.8172 174.5478 *68 N 4.3901 8.4857 111.1326 53.0238 34.9583 176.8414 69 Q 4.7988 7.9809 116.8493 54.7942 32.5179 174.1179 70 K 4.7158 8.7401 121.7262 55.2509 33.7684 175.5131 71 R 5.3855 9.3497 126.2657 54.4314 34.6785 174.0003 72 L 4.9993 8.9830 124.6257 53.9087 43.8895 174.3004 73 Y 4.7054 9.0345 128.7274 56.1668 40.2777 175.2433 74 I 4.1959 7.7109 128.1873 60.6319 38.8309 175.3764 *76 T 3.7390 8.1642 112.5979 61.6553 70.2661 172.9468 77 L 4.8965 8.2695 125.9246 54.6923 44.8935 174.4578 78 G 4.1318 8.7681 112.3143 46.0160 0.0000 171.1911 79 C 5.2839 8.2575 114.0528 55.7181 33.4176 173.8873 80 L 3.9587 8.7941 119.7387 54.8477 42.1353 178.4718 81 A 3.9246 8.7807 125.4333 55.0915 18.3056 177.9337 82 P 4.2092 0.0000 0.0000 64.5019 31.4861 176.5651 83 Y 4.2595 7.5056 114.8924 57.4594 38.0490 176.1360 84 R 4.0682 7.4314 119.0079 56.8908 30.6908 175.9564 85 R 3.9068 8.4260 115.7255 57.9960 27.2190 177.0450 86 L 4.5854 8.3473 114.7748 54.3718 43.2859 177.6441 87 G 4.0896 8.3062 107.6274 45.4055 0.0000 175.5917 88 I 3.7428 7.7578 121.0505 64.2349 37.4390 177.6304 89 G 3.5380 8.0994 107.6993 48.8898 0.0000 174.6855 90 T 4.1295 8.2627 116.8218 66.4336 68.8252 176.5565 91 K 3.9604 8.3059 118.4984 57.6352 32.0707 177.6138 *93 L 4.2385 7.9311 120.9977 54.8668 43.7312 178.4682 94 N 4.3670 8.4620 116.3711 56.4296 38.2379 176.7682 95 H 4.1148 8.1153 119.2884 59.1978 30.0944 177.4046 96 V 3.4703 7.7517 119.3807 66.1205 31.3604 177.6751 97 L 3.9807 8.1745 118.9555 57.9344 41.4441 179.1549 98 N 4.2963 8.5504 117.2840 56.5323 38.7406 176.8237 99 I 3.6626 7.8741 121.5663 64.8238 37.1369 178.2043 100 C 4.1792 7.8679 117.0155 62.6091 27.6875 175.7467 101 E 3.9620 8.2688 120.4234 59.3540 29.3431 178.8667 102 K 4.1651 8.0699 117.3073 58.8940 32.1094 178.7861 103 D 4.5022 7.7198 118.2940 57.0631 41.5332 177.7804 104 G 4.0314 8.6813 105.8368 45.6379 0.0000 173.7633 105 T 4.4245 7.9409 107.9948 61.1354 69.2781 174.3219 106 F 4.5382 8.0140 121.1657 57.4684 40.1543 175.3414 107 D 4.7542 9.5953 125.4949 57.1730 42.0942 175.7798 108 N 5.0624 7.9183 113.3305 52.3572 40.7473 173.3252 109 I 5.2569 8.4940 120.0916 59.8175 40.3363 174.7225 110 Y 5.6831 9.1354 123.6735 56.0780 42.2560 173.2289 111 L 4.3212 8.6429 118.5170 55.5269 44.2215 173.0216 112 H 5.2129 8.5648 116.3060 54.0636 30.9039 174.6716 113 V 4.4824 8.5689 121.9867 60.7154 34.6289 174.4502 114 Q 4.7952 9.1920 129.1510 56.6602 29.3427 177.6615 115 I 3.6702 8.4910 119.7629 63.5171 37.7348 177.2491 116 S 4.3219 7.9832 113.9632 59.6482 63.7006 174.4578 117 N 4.6898 8.1588 122.5977 52.2202 37.3379 174.7631 118 E 4.0610 8.2588 122.4026 59.0204 29.9751 178.5864 119 S 4.1510 8.1225 114.4980 61.7243 62.8993 176.5158 120 A 4.1831 8.1718 123.0269 54.9198 18.1544 179.8087 121 I 3.8089 7.9319 118.5040 64.7606 37.3667 178.2121 122 D 4.4405 8.2743 119.7009 57.3703 40.5715 178.7380 123 F 4.2164 8.4345 120.8973 61.7658 39.4662 176.8874 124 Y 3.6830 8.3082 116.4889 60.9942 37.6242 178.6785 125 R 4.4412 8.3973 120.4603 58.5827 29.8909 178.9714 126 K 3.9567 7.8762 118.4185 58.8721 32.1716 177.8237 127 F 4.5319 7.5860 115.2530 56.9874 39.0462 176.3884 128 G 3.9819 7.9852 106.8701 45.2589 0.0000 173.8847 129 F 4.4409 8.5616 118.7945 57.2127 40.2097 174.3471 130 E 4.8086 9.2118 122.1027 54.3805 32.8136 175.4855 131 I 4.5047 8.4747 124.4010 61.6332 37.0354 175.6567 132 I 4.4781 8.4098 121.2321 61.0642 39.1733 175.1566 133 E 4.7924 7.6394 118.9543 56.0558 32.5651 174.4485 134 T 4.9686 8.5046 116.8524 61.7173 71.3333 173.5339 135 K 4.3780 9.2579 129.4827 55.2050 33.4773 175.9051 136 K 4.6609 8.7681 127.5198 56.6269 33.0011 176.7908 137 N 4.2232 9.4575 121.5457 54.6295 36.7030 175.2724 138 Y 4.0471 8.2007 119.6995 60.3369 39.4681 175.1932 139 Y 4.4492 7.9522 116.4767 56.8722 39.1611 175.5204 140 K 4.3578 8.5777 121.7382 57.1989 33.6562 177.7360 141 R 4.3520 8.1080 116.2645 57.3104 31.3467 176.6475 142 I 4.2948 7.4359 108.9006 59.5589 39.2569 174.4654 143 E 4.8425 8.1775 120.5154 53.5447 32.2547 174.5224 144 P 4.3968 0.0000 0.0000 62.8121 32.1123 176.4174 145 A 4.5558 8.5880 121.6626 54.2100 19.6866 177.0398 146 D 5.2243 8.2201 115.4330 53.7889 42.9655 175.3904 147 A 5.1723 8.7072 122.4149 50.4134 22.5872 175.4133 148 H 4.8441 9.1029 119.4033 55.7601 30.5622 174.6893 149 V 4.3991 8.8265 122.7108 61.8739 33.0539 174.4460 150 L 5.2497 8.8406 128.6662 53.2223 43.9468 175.3802 151 Q 5.1970 9.4200 124.8791 54.1561 33.0002 173.4545 152 K 4.5041 8.5690 127.3868 54.3993 34.1764 174.9255 153 N 4.8565 8.6934 125.1427 53.3822 38.9575 174.9793 154 L 4.6581 8.7198 120.8836 54.3319 44.0046 176.9588 155 K 4.1730 7.8711 122.7088 56.4451 32.8749 175.7929 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 S 8.32 4.47 0.00 3.88 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 5 R 8.41 4.50 0.00 1.75 1.87 0.00 2.76 0.00 0.00 3.10 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.57 0.00 6 I 9.22 5.05 1.94 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.79 1.00 0.00 0.00 7 E 9.08 4.83 0.00 1.93 1.78 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 2.21 2.27 0.00 8 L 8.69 5.23 0.00 1.51 1.56 0.91 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 9 G 9.17 4.44 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 0.00 10 D 8.70 4.94 0.00 2.60 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 11 V 8.27 4.24 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 0.86 0.00 0.00 0.94 0.00 0.00 12 T 9.39 4.82 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 13 P 0.00 4.29 0.00 2.09 2.20 0.00 3.71 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.11 0.00 14 H 7.96 4.29 0.00 3.12 3.38 0.00 5.89 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 N 8.20 4.98 0.00 3.02 3.07 0.00 0.00 6.47 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 16 I 7.96 3.71 2.03 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.26 0.97 0.00 0.00 17 K 7.99 3.88 0.00 1.80 1.79 0.00 1.69 0.00 0.00 1.71 0.00 0.00 2.89 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.47 1.46 7.81 18 Q 7.97 3.94 0.00 2.11 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.88 0.00 0.00 0.00 0.00 0.00 2.40 2.40 0.00 19 L 8.00 3.97 0.00 1.83 1.96 0.98 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 20 K 8.00 3.91 0.00 1.03 1.68 0.00 1.09 0.00 0.00 1.48 0.00 0.00 2.87 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.24 0.84 7.81 21 R 7.99 4.07 0.00 2.07 1.95 0.00 3.17 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.84 0.00 22 L 8.04 4.02 0.00 1.91 1.73 0.84 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 23 N 8.59 4.74 0.00 3.17 3.21 0.00 0.00 7.11 8.46 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 24 Q 8.25 4.17 0.00 2.20 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.97 0.00 0.00 0.00 0.00 0.00 2.46 2.60 0.00 25 V 7.25 3.78 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 0.79 0.00 0.00 nan 0.00 0.00 26 I 7.74 3.64 1.23 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 1.43 0.55 -0.10 0.00 0.00 27 F 7.46 4.95 0.00 3.20 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 28 P 0.00 4.57 0.00 2.04 2.08 0.00 3.90 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.89 0.00 29 V 7.43 4.39 1.79 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 0.87 0.00 0.00 0.61 0.00 0.00 30 S 8.13 4.49 0.00 3.96 3.81 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 31 Y 8.17 4.46 0.00 2.49 1.94 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 32 N 8.49 4.90 0.00 3.03 3.03 0.00 0.00 6.19 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 33 D 8.77 4.62 0.00 2.87 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 34 K 8.22 3.97 0.00 1.92 2.02 0.00 1.65 0.00 0.00 1.77 0.00 0.00 3.01 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.54 1.76 7.81 35 F 8.72 3.96 0.00 3.15 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 36 Y 7.85 4.09 0.00 3.24 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 37 K 8.45 4.10 0.00 1.99 1.88 0.00 1.72 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.66 7.81 38 D 8.29 4.30 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 39 V 7.29 3.48 1.88 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 -0.09 0.00 0.00 0.88 0.00 0.00 40 L 7.52 4.21 0.00 1.78 1.73 0.95 0.85 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 41 E 7.65 4.56 0.00 2.06 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 2.25 2.42 0.00 42 V 7.50 4.38 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 0.90 0.00 0.00 0.93 0.00 0.00 43 G 7.69 3.78 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 0.00 0.00 0.00 44 E 8.89 4.34 0.00 2.02 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 0.00 2.36 2.37 0.00 45 L 7.96 4.18 0.00 1.85 1.82 0.96 0.73 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 46 A 7.66 5.24 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 47 K 9.11 4.80 0.00 1.55 1.60 0.00 1.72 0.00 0.00 1.63 0.00 0.00 2.84 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.28 1.22 7.81 48 L 8.83 4.79 0.00 1.58 1.05 0.95 0.64 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 49 A 8.71 5.05 1.14 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 0.00 0.00 50 Y 9.23 5.05 0.00 2.93 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 51 F 9.37 4.76 0.00 2.93 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 52 N 9.11 4.13 0.00 2.74 2.73 0.00 0.00 7.14 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 53 D 8.28 4.53 0.00 2.82 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 54 I 7.65 4.40 2.00 0.00 0.00 1.00 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 1.10 0.91 0.00 0.00 55 A 8.63 3.91 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.60 4.28 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.69 0.00 0.00 57 G 7.57 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 58 A 8.43 5.21 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 59 V 8.75 4.91 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 0.85 0.00 0.00 0.97 0.00 0.00 60 C 9.11 5.10 0.00 2.74 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 61 C 9.03 5.09 0.00 2.74 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 62 R 8.85 4.68 0.00 1.89 1.88 0.00 3.14 0.00 0.00 3.21 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 63 V 8.57 4.59 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 0.82 0.00 0.00 1.16 0.00 0.00 64 D 9.42 4.91 0.00 3.12 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 65 H 8.83 5.15 0.00 3.19 3.23 0.00 5.76 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 S 7.48 4.72 0.00 3.94 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 67 Q 9.36 3.28 0.00 2.16 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.77 6.64 0.00 0.00 0.00 0.00 0.00 2.20 2.25 0.00 *68 N 8.49 4.39 0.00 2.91 2.79 0.00 0.00 6.64 7.46 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 69 Q 7.98 4.80 0.00 2.18 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.77 0.00 0.00 0.00 0.00 0.00 2.24 2.43 0.00 70 K 8.74 4.72 0.00 1.77 1.66 0.00 1.35 0.00 0.00 1.28 0.00 0.00 2.13 0.00 0.00 2.55 0.00 0.00 0.00 0.00 0.82 1.13 7.81 71 R 9.35 5.39 0.00 1.99 2.11 0.00 3.01 0.00 0.00 2.95 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.56 0.00 72 L 8.98 5.00 0.00 1.00 1.33 0.80 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 73 Y 9.03 4.71 0.00 2.84 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 74 I 7.71 4.20 1.52 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 1.19 0.54 0.79 0.00 0.00 *76 T 8.16 3.74 3.41 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 0.11 0.00 0.00 77 L 8.27 4.90 0.00 1.67 1.68 0.99 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 78 G 8.77 4.13 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 0.00 0.00 0.00 79 C 8.26 5.28 0.00 3.00 2.76 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 0.00 0.00 0.00 80 L 8.79 3.96 0.00 1.90 1.73 0.96 0.73 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 81 A 8.78 3.92 1.23 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 0.00 0.00 0.00 82 P 0.00 4.21 0.00 1.30 1.81 0.00 3.64 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 1.78 1.94 0.00 83 Y 7.51 4.26 0.00 2.92 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 84 R 7.43 4.07 0.00 1.85 1.77 0.00 3.21 0.00 0.00 3.11 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.69 0.00 85 R 8.43 3.91 0.00 1.94 2.03 0.00 3.14 0.00 0.00 3.21 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.60 0.00 86 L 8.35 4.59 0.00 1.72 1.76 0.75 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 87 G 8.31 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 88 I 7.76 3.74 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 1.45 0.66 0.88 0.00 0.00 89 G 8.10 3.54 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 0.00 90 T 8.26 4.13 4.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 91 K 8.31 3.96 0.00 2.01 2.02 0.00 1.60 0.00 0.00 1.63 0.00 0.00 3.16 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.48 7.81 *93 L 7.93 4.24 0.00 1.72 1.33 0.99 -0.59 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 94 N 8.46 4.37 0.00 2.92 2.93 0.00 0.00 6.63 7.99 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 95 H 8.12 4.11 0.00 3.26 3.32 0.00 5.79 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 96 V 7.75 3.47 2.25 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 0.98 0.00 0.00 nan 0.00 0.00 97 L 8.17 3.98 0.00 1.87 1.74 1.07 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 98 N 8.55 4.30 0.00 2.90 2.93 0.00 0.00 7.20 7.71 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 99 I 7.87 3.66 1.91 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.36 0.84 0.00 0.00 100 C 7.87 4.18 0.00 3.07 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 0.00 101 E 8.27 3.96 0.00 2.00 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 0.00 2.34 2.42 0.00 102 K 8.07 4.17 0.00 1.81 1.89 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.49 1.74 7.81 103 D 7.72 4.50 0.00 2.92 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 0.00 104 G 8.68 4.03 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 0.00 0.00 0.00 105 T 7.94 4.42 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 1.16 0.00 0.00 106 F 8.01 4.54 0.00 3.10 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 0.00 107 D 9.60 4.75 0.00 2.68 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 0.00 108 N 7.92 5.06 0.00 2.91 2.87 0.00 0.00 6.07 7.72 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 0.00 109 I 8.49 5.26 1.89 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 1.20 0.73 1.11 0.00 0.00 110 Y 9.14 5.68 0.00 3.23 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 0.00 111 L 8.64 4.32 0.00 1.38 1.32 0.19 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 112 H 8.56 5.21 0.00 2.80 2.62 0.00 5.84 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 0.00 113 V 8.57 4.48 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 1.15 0.00 0.00 0.89 0.00 0.00 114 Q 9.19 4.80 0.00 2.24 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.67 0.00 0.00 0.00 0.00 0.00 2.45 2.55 0.00 115 I 8.49 3.67 1.81 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 1.52 0.73 0.75 0.00 0.00 116 S 7.98 4.32 0.00 4.01 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 0.00 117 N 8.16 4.69 0.00 2.83 2.87 0.00 0.00 7.07 7.48 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 0.00 118 E 8.26 4.06 0.00 2.07 2.02 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 2.44 2.43 0.00 119 S 8.12 4.15 0.00 3.86 3.89 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 0.00 120 A 8.17 4.18 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 0.00 121 I 7.93 3.81 1.97 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 1.65 0.84 0.99 0.00 0.00 122 D 8.27 4.44 0.00 2.97 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 0.00 123 F 8.43 4.22 0.00 3.08 3.06 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 0.00 0.00 0.00 124 Y 8.31 3.68 0.00 3.03 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 0.00 125 R 8.40 4.44 0.00 2.01 2.05 0.00 3.19 0.00 0.00 3.25 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.78 0.00 126 K 7.88 3.96 0.00 1.85 1.91 0.00 1.69 0.00 0.00 1.19 0.00 0.00 2.85 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.11 1.34 7.81 127 F 7.59 4.53 0.00 3.37 3.23 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 0.00 128 G 7.99 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 0.00 0.00 0.00 129 F 8.56 4.44 0.00 3.18 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 0.00 130 E 9.21 4.81 0.00 1.86 1.83 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 2.24 2.25 0.00 131 I 8.47 4.50 1.84 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.48 0.81 0.00 0.00 132 I 8.41 4.48 1.87 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.63 0.97 0.00 0.00 133 E 7.64 4.79 0.00 2.02 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 2.21 2.29 0.00 134 T 8.50 4.97 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 1.29 0.00 0.00 135 K 9.26 4.38 0.00 1.85 1.79 0.00 1.56 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.54 1.56 7.81 136 K 8.77 4.66 0.00 1.71 1.75 0.00 1.97 0.00 0.00 1.73 0.00 0.00 2.96 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.47 1.50 7.81 137 N 9.46 4.22 0.00 2.82 2.89 0.00 0.00 6.96 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 0.00 138 Y 8.20 4.05 0.00 2.73 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 0.00 139 Y 7.95 4.45 0.00 3.07 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 0.00 140 K 8.58 4.36 0.00 1.69 1.82 0.00 1.65 0.00 0.00 1.66 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.31 1.33 7.81 141 R 8.11 4.35 0.00 1.77 1.94 0.00 3.17 0.00 0.00 3.25 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 142 I 7.44 4.29 1.74 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.29 0.86 0.00 0.00 143 E 8.18 4.84 0.00 1.92 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 2.20 2.25 0.00 144 P 0.00 4.40 0.00 2.22 2.08 0.00 3.74 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.98 0.00 145 A 8.59 4.56 1.45 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 0.00 146 D 8.22 5.22 0.00 2.66 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 A 8.71 5.17 0.94 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 0.00 148 H 9.10 4.84 0.00 3.14 3.23 0.00 5.63 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 V 8.83 4.40 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 1.03 0.00 0.00 0.92 0.00 0.00 150 L 8.84 5.25 0.00 1.52 1.62 0.94 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 151 Q 9.42 5.20 0.00 2.12 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.76 0.00 0.00 0.00 0.00 0.00 2.21 2.45 0.00 152 K 8.57 4.50 0.00 0.79 0.74 0.00 1.47 0.00 0.00 1.34 0.00 0.00 2.85 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.07 1.06 7.81 153 N 8.69 4.86 0.00 2.60 2.69 0.00 0.00 7.00 7.85 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 0.00 154 L 8.72 4.66 0.00 1.69 1.71 0.96 0.59 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 0.00 155 K 7.87 4.17 0.00 1.69 1.65 0.00 1.94 0.00 0.00 1.75 0.00 0.00 3.16 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.34 1.57 7.81 * Residues marked with a * may have inaccurate shift predictions.