NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 H 4.5419 8.5445 120.3982 55.9216 30.9847 173.0169 5 E 4.3841 8.0958 122.4843 53.3696 30.5491 172.7348 6 L 4.2935 8.1662 125.8959 53.7443 43.4110 177.8422 7 T 4.2897 8.8618 114.6864 60.8796 71.2927 175.8536 8 E 3.9530 8.4987 119.9605 59.4635 29.3028 179.1077 9 N 4.3018 8.0846 116.7061 56.7321 39.1354 176.7847 10 Q 4.0574 8.0894 119.4670 58.9458 28.7151 179.0005 11 K 4.2511 8.0108 120.8230 58.8823 31.9917 179.0340 12 N 4.3054 8.3426 116.9153 56.4217 38.4515 177.2626 13 R 3.9233 8.2934 120.1671 59.6135 30.0866 178.6425 14 R 3.9641 8.1322 117.7368 59.2679 29.9934 178.9068 15 F 4.0202 8.6583 120.7150 61.1135 39.4565 176.7081 16 E 4.0572 8.7239 119.3583 59.4793 29.4876 178.9737 17 V 3.4764 7.9742 118.2476 65.9473 31.5884 177.9747 18 S 3.6423 8.0847 114.9711 61.6397 62.7265 176.6457 19 S 3.8746 7.9383 115.8424 61.5330 62.0575 176.4389 20 S 4.0676 7.9770 117.7411 61.5072 62.4699 176.7143 21 L 3.8341 7.6308 121.7548 57.3544 41.1371 179.4971 22 I 3.8811 7.5015 119.7894 64.5086 37.0538 178.4587 23 L 4.0314 7.8322 119.7376 57.6464 41.4471 179.3806 24 R 3.9221 8.4038 119.1034 59.7666 29.7834 178.1286 25 N 4.5972 8.6984 116.7616 56.8235 38.6500 176.3417 26 H 4.2178 8.1969 119.1014 59.2502 30.0621 176.7392 27 N 4.7428 8.3491 117.5124 55.2516 39.0226 175.7162 28 E 4.5420 8.5897 121.8017 54.1486 31.5519 172.4492 29 P 4.6509 0.0000 0.0000 62.2787 31.9655 176.5083 30 F 5.0095 8.8497 115.0487 55.8656 39.5482 176.4500 31 L 3.8285 7.8475 122.8079 58.1625 41.4752 179.0632 32 D 4.4389 8.0730 116.2847 55.7388 39.5440 177.0622 33 R 4.3631 8.1525 117.9095 56.2726 30.7445 175.9052 34 I 4.5328 7.5420 120.5043 61.2150 37.7709 175.5525 35 V 4.5342 8.8765 127.0917 61.4712 34.0409 174.3155 36 T 5.2131 8.7818 121.1483 59.8387 71.3231 171.7384 37 C 5.2746 7.7069 118.5751 58.3831 32.5613 171.6796 38 D 4.4447 7.9227 116.3405 53.9393 44.0946 173.6660 39 E 4.9997 8.8712 121.3003 54.7640 31.6189 175.6202 40 K 4.3847 8.5235 123.8658 54.4107 35.5752 175.5987 41 W 4.4954 8.7401 127.2016 56.6472 29.9135 175.6280 42 I 4.4186 9.1256 127.3069 59.6839 37.9542 175.6524 43 L 4.6824 8.6761 127.5225 55.1263 42.0719 177.2408 44 Y 4.5844 9.3089 120.2060 60.3883 39.2543 174.6617 45 D 4.9350 8.2563 118.8770 52.3927 42.6879 175.4355 46 N 4.9029 8.8113 127.0045 53.9887 39.3868 178.6708 47 R 3.7626 8.4400 123.0283 59.9026 29.7295 179.7923 *69 H 4.5998 7.6493 112.4995 53.1629 29.4363 172.4088 70 P 4.2170 0.0000 0.0000 65.4464 31.7057 177.3297 71 K 4.1750 8.2522 125.7486 55.2609 32.9029 173.5537 72 K 5.3356 7.8527 119.3518 56.3774 35.2579 175.4446 73 V 4.7157 9.0787 122.7868 60.9163 34.9413 174.5530 *75 V 3.8161 8.3421 117.7074 61.8685 33.3068 174.9899 76 T 5.0030 8.1274 118.1703 61.7968 72.1462 172.6937 77 I 5.2688 8.3284 126.0399 59.0161 41.4467 173.9766 78 W 5.5663 9.6500 128.6591 54.8990 32.4913 174.4592 79 W 5.3763 8.7347 119.5658 56.0788 31.7136 172.9864 80 S 4.8925 9.0390 114.9672 56.3765 65.8567 174.5401 81 A 4.1848 8.8937 121.2197 55.1609 18.1465 178.7746 82 A 4.1572 7.8207 118.0073 53.2996 18.9407 177.9104 83 G 3.7793 7.3556 102.5040 43.7858 0.0000 171.5499 84 L 3.9737 7.2115 122.2624 55.2709 42.5813 176.1147 85 I 4.3729 8.5541 126.6296 62.7691 38.4961 175.3744 86 H 5.0406 8.1041 119.8727 55.3967 33.0372 171.2565 87 Y 5.5631 7.8933 121.6033 56.0945 41.3880 173.8506 88 S 4.6063 8.6805 113.2240 57.3826 66.7870 172.9983 89 F 4.9701 8.6017 119.5178 55.3330 41.6161 175.0449 90 L 4.2483 8.5788 125.0278 55.0528 42.5258 175.9474 91 N 5.0287 9.3556 124.0693 50.6073 40.6622 172.7619 92 P 4.4339 0.0000 0.0000 64.7931 31.9225 175.1255 93 G 4.2183 9.0578 109.2932 45.8382 0.0000 174.1333 94 E 4.2890 7.7574 118.2248 55.9649 30.1749 176.1987 95 T 4.7630 8.1733 111.5097 60.0412 71.5975 174.7808 96 I 4.1886 8.1439 125.3411 60.1985 35.8253 175.3989 97 T 4.7367 7.5071 114.4158 59.1538 73.3194 174.8912 98 S 4.1802 8.5004 114.8873 61.2525 62.3046 176.0314 99 E 3.9815 8.1585 121.2331 59.1896 29.3429 178.9601 100 K 3.9688 8.2668 119.6797 59.7714 32.2663 178.2503 101 Y 4.2447 8.4625 119.8226 60.5875 38.7223 177.6864 102 A 3.9283 8.5286 122.1713 55.4357 18.4887 179.6951 103 Q 3.9089 7.9413 116.0602 58.9923 28.4946 178.8560 104 E 3.8213 7.9745 118.9496 59.2658 29.5574 179.0708 105 I 2.8324 7.1950 118.9585 63.9293 37.4541 177.5063 106 D 4.3578 7.7745 118.7835 57.2002 41.0768 178.7737 107 E 3.7788 7.6261 117.3666 56.6929 29.3913 177.6997 *109 N 4.6650 8.1719 117.9845 53.1681 41.0847 176.3487 110 Q 4.2215 7.6881 118.3533 58.3599 28.6369 178.8225 111 K 3.9431 7.8325 119.2931 59.2257 31.9584 179.1549 112 L 3.9536 7.7959 120.1814 58.2107 41.6580 178.8295 113 Q 3.9577 8.2676 118.2030 58.9008 28.5917 178.9046 114 R 3.8764 7.9323 119.5873 59.5524 29.9823 178.6225 115 L 4.0540 8.0498 117.7404 57.6371 41.6898 178.7552 116 Q 4.3090 8.1871 115.7395 55.9957 30.2784 177.1527 117 L 4.2203 7.3729 123.6013 55.5326 39.0265 177.6427 *122 R 4.3167 7.6380 117.2275 55.6381 32.2009 177.7383 123 K 4.3410 7.8395 114.4078 55.8022 32.9898 176.8952 124 G 3.6798 8.1753 109.7223 44.6554 0.0000 171.7943 125 P 4.5756 0.0000 0.0000 62.4766 33.1762 175.1155 126 I 4.7375 8.4147 121.1956 59.5728 40.5241 174.2154 127 L 4.9658 9.3749 130.2588 53.8241 43.9071 174.8257 128 L 5.1173 8.9384 129.0324 53.7355 43.9193 174.6398 129 H 5.1721 8.6508 120.7938 54.2795 31.8745 172.7517 130 D 4.6512 8.5022 119.6725 52.5795 40.8381 175.3528 131 N 4.6572 8.3717 113.8629 52.5796 37.7828 174.9090 132 A 3.8595 7.5342 121.0713 53.2514 19.2807 179.7613 133 R 3.8841 8.6589 120.2398 58.9923 30.3183 177.6804 134 P 4.3020 0.0000 0.0000 65.5203 31.4556 177.4456 135 H 4.1591 7.8665 114.7259 57.7347 28.6131 176.4781 136 V 4.2847 7.6127 109.4663 60.6900 32.5528 174.8615 137 A 4.7128 7.5904 123.4152 50.1642 21.3738 176.2893 138 Q 4.5878 8.3068 118.3815 55.4251 29.7134 175.1215 139 P 4.7542 0.0000 0.0000 63.2511 31.7164 177.5887 140 T 3.9365 7.9587 117.2739 67.3589 68.3222 175.9310 141 L 4.0248 7.9407 120.4789 57.9943 41.6445 179.3898 142 Q 3.9487 8.6811 119.6896 58.9787 28.9448 178.2689 143 K 3.8932 8.1257 120.6391 59.4426 32.1900 178.7166 144 L 3.9147 7.9564 119.1816 57.8205 41.6384 179.0490 145 N 4.3150 8.3775 116.9919 56.9038 38.7154 176.7967 146 E 4.0435 8.4368 119.0622 58.8348 29.6294 178.3929 147 L 4.5245 8.0144 116.4159 54.3462 42.1418 177.1796 148 G 3.8280 7.9161 106.7123 45.9081 0.0000 172.6541 149 Y 4.5975 8.0725 117.7575 56.3919 38.8406 175.5939 150 E 4.2302 8.6629 126.1099 56.1032 31.3024 175.2431 151 V 4.8096 8.1356 124.6507 60.9563 33.4553 174.8466 152 L 4.2246 8.8089 131.0034 53.8517 42.7247 174.8795 153 P 4.3020 0.0000 0.0000 63.4498 31.8412 175.2944 154 H 4.8549 8.4790 121.2284 53.7960 32.6717 170.9867 155 P 4.5403 0.0000 0.0000 61.3635 32.2686 174.3547 156 P 4.2342 0.0000 0.0000 63.6441 31.8345 175.0208 157 Y 3.7409 7.7861 114.0655 59.7359 36.1198 171.4415 158 S 5.2464 8.0253 109.1100 55.6417 63.8786 173.7904 159 P 4.5419 0.0000 0.0000 65.0978 31.6386 178.4953 160 D 4.7527 8.3049 117.8669 54.7257 39.7533 177.0655 161 L 4.8879 8.1912 118.8833 54.4215 42.4982 176.3966 162 L 4.6371 8.0100 121.7155 52.7115 43.3380 174.8108 163 P 2.9700 0.0000 0.0000 65.2936 31.2544 178.7191 164 T 4.1001 7.7408 114.3348 66.3434 68.1949 176.0536 165 N 4.3859 7.7915 118.7238 56.8911 39.1242 176.4998 166 Y 4.2966 7.6672 117.1388 59.8277 38.5421 174.8139 167 H 4.8323 7.9887 118.1913 57.4421 31.7262 175.9514 168 V 3.6827 7.2696 118.4367 66.3439 31.8127 178.6239 169 F 4.6451 8.5379 117.8459 60.2016 38.6428 177.5897 170 K 3.9482 7.8229 119.0583 60.1156 32.0617 178.6679 171 H 4.3484 8.2875 116.2777 58.5583 28.5276 177.6771 172 L 2.8259 8.3056 122.6973 57.7682 41.6545 178.4657 173 N 4.2738 8.2693 115.5861 56.5972 38.6848 176.5408 174 N 4.4815 8.0989 117.4544 56.5630 38.5018 177.1321 175 F 4.1250 8.1561 120.2770 61.3444 39.6602 176.7096 176 L 4.4545 8.5180 120.3059 56.0989 41.3341 177.2757 177 Q 4.5614 7.3861 118.4092 54.7527 28.0386 181.8315 178 G 4.1611 8.0548 110.9454 43.4171 0.0000 171.5395 179 K 4.4181 9.7038 129.8338 56.3266 34.8988 176.4102 180 R 4.6253 7.7578 120.4399 55.3428 32.4184 174.1932 181 F 5.0496 9.0049 125.9528 56.1646 40.8434 176.2982 *182 H 4.7493 8.8271 117.5534 55.6878 29.2898 175.4029 183 N 5.3241 7.5257 114.8276 50.4148 40.4930 174.4818 184 Q 3.8843 8.6427 117.2378 59.2135 28.8782 177.7812 185 Q 3.7765 7.9483 120.4571 59.0752 29.1821 177.6565 186 D 4.2304 8.1652 119.8186 56.9095 40.8016 178.6455 187 A 2.5800 6.9412 119.9405 54.5276 18.2319 179.3846 188 E 3.3484 7.6622 117.1704 59.5820 29.4517 179.4691 189 N 4.3135 8.3075 116.4955 56.2016 38.4672 177.4140 190 A 4.1737 7.8483 122.2528 55.0775 18.4115 179.3757 191 F 3.8818 8.3274 119.2675 61.3379 39.3959 177.0890 192 Q 3.9476 8.7062 121.9227 59.9922 28.9377 178.8344 193 E 3.9492 8.3183 119.2671 60.8505 29.4477 180.5472 194 F 3.1701 7.6813 120.4898 60.8825 39.6740 176.9044 195 V 3.0469 7.1996 117.8885 66.0215 31.0505 177.8259 196 E 4.0733 8.1249 118.8135 59.2892 29.3565 179.6668 197 S 4.0983 7.3747 118.0492 61.6120 62.6663 179.8274 198 Q 3.9580 6.5722 118.3780 55.3219 29.4235 176.0775 199 S 4.4456 8.0054 115.9612 57.5992 64.1636 175.3007 200 T 4.0102 8.3992 111.0965 64.2559 68.7295 174.7339 201 D 4.6987 7.9986 119.9359 53.4498 40.7644 177.7556 202 F 4.0133 8.2388 123.3062 61.9137 39.3428 176.4861 203 Y 3.7645 7.7713 115.4405 60.8775 37.7293 178.0920 204 A 4.1175 8.1505 121.2527 55.3680 18.5864 179.3416 205 T 3.8127 7.6861 113.9311 66.9138 68.3485 176.7422 206 G 3.6064 6.8464 104.5416 47.8568 0.0000 175.4233 207 I 3.8072 7.7854 121.8528 64.3219 36.7605 178.4081 208 N 4.2032 8.5495 117.4874 56.3059 38.3112 177.3922 209 Q 3.9636 8.0013 118.8080 58.1602 28.6557 178.4038 210 L 3.3424 7.7370 120.9689 57.6542 41.4686 179.4502 211 I 3.5946 6.8784 118.8819 64.3989 37.0766 178.6671 212 S 4.0268 7.7222 114.4828 61.4268 62.8086 176.6244 213 R 3.3087 7.6237 121.6144 58.4218 29.7037 178.7021 214 W 4.5066 8.0964 119.1330 60.1659 29.0736 178.3836 215 Q 3.8847 8.0970 119.2119 59.0423 28.4863 178.3530 216 K 3.9191 7.8105 119.6566 59.2030 31.8105 178.9440 217 C 4.3206 7.7220 119.1338 62.4714 31.5464 175.7686 218 V 3.1355 7.9076 120.1158 66.0682 30.8335 177.7254 219 D 4.4872 8.3116 117.8587 56.9689 40.8562 177.5135 220 C 4.6500 8.2242 115.7053 58.6409 28.3039 173.5398 221 N 4.5289 9.4902 116.2830 54.4507 36.0781 175.5412 222 G 4.0980 8.8130 106.5499 45.3713 0.0000 174.7539 223 S 4.2559 7.5678 115.7137 57.4780 63.8929 173.2895 224 Y 4.4755 7.7771 119.0625 58.3728 38.1860 176.5863 225 F 4.5667 7.4946 115.3394 57.2821 38.1186 174.4871 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 H 8.54 4.54 0.00 3.19 3.46 0.00 5.87 0.00 0.00 0.00 0.00 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 E 8.10 4.38 0.00 2.09 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 2.14 1.96 0.00 6 L 8.17 4.29 0.00 1.46 1.50 -0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 7 T 8.86 4.29 4.22 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 1.20 0.00 0.00 8 E 8.50 3.95 0.00 1.98 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 2.38 2.29 0.00 9 N 8.08 4.30 0.00 2.76 2.83 0.00 0.00 7.22 7.12 0.00 0.00 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 Q 8.09 4.06 0.00 2.40 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.58 0.00 0.00 0.00 0.00 0.00 2.58 2.48 0.00 11 K 8.01 4.25 0.00 1.93 1.86 0.00 1.66 0.00 0.00 1.68 0.00 0.00 2.93 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.44 7.81 12 N 8.34 4.31 0.00 2.91 2.87 0.00 0.00 6.66 7.43 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 13 R 8.29 3.92 0.00 1.94 2.12 0.00 3.17 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.75 0.00 14 R 8.13 3.96 0.00 2.25 2.08 0.00 3.19 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.86 0.00 15 F 8.66 4.02 0.00 3.26 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 16 E 8.72 4.06 0.00 2.30 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 0.00 2.33 2.37 0.00 17 V 7.97 3.48 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 0.85 0.00 0.00 0.97 0.00 0.00 18 S 8.08 3.64 0.00 3.95 4.07 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 19 S 7.94 3.87 0.00 3.30 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 20 S 7.98 4.07 0.00 3.99 3.79 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 21 L 7.63 3.83 0.00 0.27 0.13 0.55 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 22 I 7.50 3.88 1.98 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 1.81 1.18 0.96 0.00 0.00 23 L 7.83 4.03 0.00 1.83 1.73 0.95 0.89 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 24 R 8.40 3.92 0.00 1.87 2.19 0.00 2.88 0.00 0.00 2.60 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.64 0.00 25 N 8.70 4.60 0.00 2.94 2.87 0.00 0.00 6.93 7.58 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 26 H 8.20 4.22 0.00 3.19 3.51 0.00 6.01 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 N 8.35 4.74 0.00 2.93 2.88 0.00 0.00 6.88 7.20 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 28 E 8.59 4.54 0.00 1.94 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 2.26 2.31 0.00 29 P 0.00 4.65 0.00 2.03 1.97 0.00 3.69 0.00 0.00 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.13 0.00 30 F 8.85 5.01 0.00 3.23 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 31 L 7.85 3.83 0.00 1.59 1.66 0.78 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 32 D 8.07 4.44 0.00 2.79 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 33 R 8.15 4.36 0.00 2.07 2.15 0.00 3.16 0.00 0.00 3.27 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.63 0.00 34 I 7.54 4.53 1.99 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.72 0.83 0.00 0.00 35 V 8.88 4.53 2.28 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 1.23 0.00 0.00 1.02 0.00 0.00 36 T 8.78 5.21 3.80 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 -0.19 0.00 0.00 37 C 7.71 5.27 0.00 2.01 1.96 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 38 D 7.92 4.44 0.00 2.67 2.45 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 39 E 8.87 5.00 0.00 1.81 1.67 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 2.15 2.29 0.00 40 K 8.52 4.38 0.00 0.79 0.74 0.00 0.78 0.00 0.00 0.69 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5.38 0.00 3.45 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 80 S 9.04 4.89 0.00 3.91 4.01 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 81 A 8.89 4.18 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.82 4.16 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 83 G 7.36 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 84 L 7.21 3.97 0.00 1.29 1.49 1.19 1.17 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 85 I 8.55 4.37 2.16 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 1.16 0.97 0.92 0.00 0.00 86 H 8.10 5.04 0.00 3.09 3.01 0.00 5.83 0.00 0.00 0.00 0.00 6.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 Y 7.89 5.56 0.00 2.87 3.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.59 0.00 0.00 0.00 0.00 0.00 2.35 2.52 0.00 114 R 7.93 3.88 0.00 1.87 2.07 0.00 3.09 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 1.61 1.66 0.00 115 L 8.05 4.05 0.00 1.75 1.72 0.96 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 116 Q 8.19 4.31 0.00 2.03 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.47 0.00 0.00 0.00 0.00 0.00 2.37 2.52 0.00 117 L 7.37 4.22 0.00 1.69 1.64 0.91 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 *122 R 7.64 4.32 0.00 1.85 1.89 0.00 3.26 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.23 0.00 123 K 7.84 4.34 0.00 1.73 1.74 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.42 7.81 124 G 8.18 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 0.00 125 P 0.00 4.58 0.00 1.58 1.82 0.00 3.27 0.00 0.00 3.44 0.00 0.00 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8.68 3.95 0.00 2.22 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.81 0.00 0.00 0.00 0.00 0.00 2.44 2.38 0.00 143 K 8.13 3.89 0.00 1.98 1.92 0.00 1.60 0.00 0.00 1.59 0.00 0.00 3.00 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.52 1.38 7.81 144 L 7.96 3.91 0.00 1.90 1.75 0.98 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 145 N 8.38 4.32 0.00 2.77 2.96 0.00 0.00 7.28 7.70 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 0.00 146 E 8.44 4.04 0.00 2.11 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 0.00 2.35 2.58 0.00 147 L 8.01 4.52 0.00 1.84 1.92 0.84 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 148 G 7.92 3.83 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 0.00 0.00 0.00 149 Y 8.07 4.60 0.00 2.78 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 0.00 150 E 8.66 4.23 0.00 1.99 1.77 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 2.27 2.22 0.00 151 V 8.14 4.81 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 0.92 0.00 0.00 0.99 0.00 0.00 152 L 8.81 4.22 0.00 1.79 1.62 0.64 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 153 P 0.00 4.30 0.00 2.01 1.96 0.00 3.59 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.04 0.00 154 H 8.48 4.85 0.00 3.12 3.18 0.00 5.72 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 0.00 155 P 0.00 4.54 0.00 2.26 2.05 0.00 3.62 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 1.99 2.02 0.00 156 P 0.00 4.23 0.00 2.16 1.82 0.00 3.87 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.09 0.00 157 Y 7.79 3.74 0.00 3.20 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 0.00 158 S 8.03 5.25 0.00 3.97 3.92 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 0.00 159 P 0.00 4.54 0.00 2.46 2.41 0.00 3.95 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.01 0.00 160 D 8.30 4.75 0.00 2.69 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 0.00 161 L 8.19 4.89 0.00 2.06 2.09 1.20 1.07 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 0.00 162 L 8.01 4.64 0.00 2.04 1.79 0.80 0.93 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 0.00 163 P 0.00 2.97 0.00 1.89 2.02 0.00 3.49 0.00 0.00 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.18 0.00 164 T 7.74 4.10 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 0.49 0.00 0.00 165 N 7.79 4.39 0.00 2.83 3.15 0.00 0.00 6.98 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 0.00 166 Y 7.67 4.30 0.00 3.17 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 0.00 167 H 7.99 4.83 0.00 3.19 3.21 0.00 5.79 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 168 V 7.27 3.68 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 1.27 0.00 0.00 0.03 0.00 0.00 169 F 8.54 4.65 0.00 3.23 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 0.00 170 K 7.82 3.95 0.00 2.03 2.12 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.15 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.35 1.50 7.81 171 H 8.29 4.35 0.00 3.72 3.60 0.00 5.67 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 L 8.31 2.83 0.00 1.15 1.72 0.26 0.64 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 0.00 173 N 8.27 4.27 0.00 2.89 2.91 0.00 0.00 7.11 7.81 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 0.00 174 N 8.10 4.48 0.00 3.05 2.95 0.00 0.00 6.71 8.16 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 0.00 175 F 8.16 4.13 0.00 3.20 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 0.00 176 L 8.52 4.45 0.00 1.78 1.77 1.01 1.38 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 0.00 177 Q 7.39 4.56 0.00 2.04 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.12 0.00 0.00 0.00 0.00 0.00 2.31 2.18 0.00 178 G 8.05 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 0.00 0.00 0.00 179 K 9.70 4.42 0.00 1.32 1.32 0.00 1.50 0.00 0.00 1.65 0.00 0.00 2.56 0.00 0.00 2.54 0.00 0.00 0.00 0.00 1.27 1.19 7.81 180 R 7.76 4.63 0.00 1.53 1.65 0.00 3.24 0.00 0.00 3.22 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.20 0.00 181 F 9.00 5.05 0.00 2.58 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 *182 H 8.83 4.75 0.00 2.87 2.96 0.00 7.15 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 183 N 7.53 5.32 0.00 2.90 2.98 0.00 0.00 5.91 7.44 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 0.00 184 Q 8.64 3.88 0.00 2.26 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.71 6.95 0.00 0.00 0.00 0.00 0.00 2.24 2.40 0.00 185 Q 7.95 3.78 0.00 2.14 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.69 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 186 D 8.17 4.23 0.00 2.67 2.73 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 0.00 187 A 6.94 2.58 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 188 E 7.66 3.35 0.00 1.84 1.66 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 1.47 1.86 0.00 189 N 8.31 4.31 0.00 2.78 2.85 0.00 0.00 6.96 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 0.00 190 A 7.85 4.17 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 0.00 191 F 8.33 3.88 0.00 3.35 3.47 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 0.00 0.00 0.00 0.00 192 Q 8.71 3.95 0.00 2.40 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.83 6.57 0.00 0.00 0.00 0.00 0.00 2.40 2.49 0.00 193 E 8.32 3.95 0.00 2.02 1.95 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 2.24 2.19 0.00 194 F 7.68 3.17 0.00 1.51 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 195 V 7.20 3.05 1.67 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 0.89 0.00 0.00 0.49 0.00 0.00 196 E 8.12 4.07 0.00 1.91 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 2.31 2.53 0.00 197 S 7.37 4.10 0.00 3.74 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 0.00 198 Q 6.57 3.96 0.00 1.56 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.93 0.00 0.00 0.00 0.00 0.00 1.61 1.16 0.00 199 S 8.01 4.45 0.00 3.98 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 0.00 200 T 8.40 4.01 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 1.23 0.00 0.00 201 D 8.00 4.70 0.00 2.86 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 0.00 202 F 8.24 4.01 0.00 2.87 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 0.00 203 Y 7.77 3.76 0.00 3.22 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 0.00 204 A 8.15 4.12 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 0.00 205 T 7.69 3.81 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 1.14 0.00 0.00 206 G 6.85 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 0.00 207 I 7.79 3.81 2.03 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.09 0.87 0.00 0.00 208 N 8.55 4.20 0.00 2.78 2.81 0.00 0.00 7.14 7.18 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 0.00 209 Q 8.00 3.96 0.00 2.43 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.74 0.00 0.00 0.00 0.00 0.00 2.31 2.47 0.00 210 L 7.74 3.34 0.00 0.93 0.13 0.84 0.94 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 0.00 211 I 6.88 3.59 1.74 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.81 0.92 0.00 0.00 212 S 7.72 4.03 0.00 3.91 4.01 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 0.00 213 R 7.62 3.31 0.00 1.62 1.89 0.00 2.21 0.00 0.00 2.79 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.44 0.00 214 W 8.10 4.51 0.00 3.47 3.19 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 0.00 215 Q 8.10 3.88 0.00 2.23 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.31 2.55 0.00 216 K 7.81 3.92 0.00 0.79 1.20 0.00 1.29 0.00 0.00 1.53 0.00 0.00 2.82 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.29 1.36 7.81 217 C 7.72 4.32 0.00 3.28 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 0.00 218 V 7.91 3.14 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 0.71 0.00 0.00 0.45 0.00 0.00 219 D 8.31 4.49 0.00 2.80 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 0.00 220 C 8.22 4.65 0.00 3.21 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 0.00 221 N 9.49 4.53 0.00 2.89 2.87 0.00 0.00 7.11 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 0.00 222 G 8.81 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 0.00 0.00 0.00 0.00 223 S 7.57 4.26 0.00 4.01 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 0.00 224 Y 7.78 4.48 0.00 2.98 2.69 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 0.00 225 F 7.49 4.57 0.00 3.11 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 * Residues marked with a * may have inaccurate shift predictions.