NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 10 S 4.8337 8.3349 115.5572 58.6465 64.3730 172.7001 11 I 4.7506 9.3298 123.0017 58.3167 41.3513 172.8061 12 T 4.7166 8.5421 114.2139 59.1981 72.4558 174.1458 13 L 3.8171 8.8198 123.0799 58.2304 41.6444 178.8172 14 R 4.0880 8.1227 117.8652 59.2714 30.2391 177.3519 15 G 4.0490 7.5151 103.7693 45.6546 0.0000 175.1979 16 S 4.4811 9.0727 115.6523 61.1291 62.3203 176.2095 17 A 4.0891 7.9635 123.8522 55.0660 18.0728 179.4582 18 E 3.9038 8.0807 116.5064 59.6890 29.7597 179.0638 19 I 3.8140 8.2646 120.2975 64.8368 37.2527 178.5376 20 V 4.0052 7.7586 117.1593 65.9615 31.4922 177.6958 21 A 4.1075 8.0194 120.1350 55.3116 18.3706 178.9008 22 E 3.7665 8.9647 118.1946 59.5941 29.6620 178.6859 23 F 4.3179 8.5223 120.3305 61.7570 39.4399 177.2240 24 F 3.7653 8.5673 117.0484 60.2609 38.5941 177.2823 25 S 4.0107 7.9445 113.0160 61.4445 62.0844 176.1238 26 F 4.5867 7.8931 119.8962 60.4799 38.6985 177.9872 27 G 3.1694 8.1340 105.5448 47.8636 0.0000 175.7411 28 I 3.5170 7.4559 123.0395 63.7581 37.0193 178.3079 29 N 4.3998 8.2267 117.1892 56.6876 38.5503 177.7470 30 S 4.2306 8.7224 116.7974 61.3162 62.5695 177.1401 31 I 3.2607 7.8371 122.4606 64.2404 36.9647 177.8357 32 L 3.8688 7.7781 119.8933 57.9249 41.2854 179.2254 33 Y 3.2952 8.1762 119.5900 60.4595 38.7430 177.2271 34 Q 4.1174 7.9843 116.1351 56.8695 28.3954 177.5564 35 R 4.3771 7.6691 119.3769 55.5226 32.1092 176.7948 36 G 3.9589 7.8316 105.2636 45.5858 0.0000 174.7251 37 I 3.6763 7.3237 121.1168 63.7416 37.1349 176.1077 38 Y 5.1853 7.3886 115.4411 55.0958 40.9268 173.9030 39 P 4.4570 0.0000 0.0000 62.9545 32.4081 177.9077 40 S 4.2588 8.7366 115.6432 61.1352 63.1363 175.6905 41 E 4.4180 8.1894 116.6818 57.4250 30.3541 177.4816 42 T 3.9183 8.1426 117.4147 66.1886 68.7130 173.8996 43 F 5.1552 8.0063 117.4191 56.1519 41.5537 175.3794 44 T 4.6793 8.9562 115.0515 60.2300 70.7435 172.6893 45 R 4.5624 8.4172 126.6966 55.7949 31.0670 175.7602 46 V 4.5844 8.5790 118.4505 59.9070 36.8944 174.0036 47 Q 4.9681 8.3384 120.7436 54.2865 30.2822 175.3626 48 K 4.1028 8.4591 123.5461 56.4823 35.3278 175.5143 49 Y 3.6396 8.9847 119.6752 58.5213 35.6138 170.9200 50 G 3.8993 8.3303 107.2568 45.2736 0.0000 173.0288 51 L 4.6637 7.7720 120.2693 53.0386 44.3121 174.7389 52 T 4.7516 8.2193 116.0271 62.6221 70.2854 174.0897 53 L 4.5774 8.1666 126.1865 52.9419 45.1556 175.3504 54 L 5.5339 7.3617 118.3989 52.3953 43.8467 177.0634 55 V 4.8288 8.3043 115.8265 59.8021 35.0308 175.1446 56 T 3.6015 8.9426 118.0189 62.0766 67.6215 174.3283 57 T 4.2354 7.7155 120.5233 64.0549 70.8045 175.3402 58 D 4.1443 7.7882 120.1834 54.6622 41.7221 176.7091 59 L 3.8970 8.5194 128.4351 58.2222 42.1719 178.4311 60 E 3.9259 8.2700 117.9678 59.6610 29.5003 179.1777 61 L 4.0633 7.7043 119.2882 57.7048 42.0452 178.9848 62 I 3.6730 7.6588 120.1182 64.2933 36.9223 178.1709 63 K 3.8567 7.9987 118.1324 59.8185 32.1055 178.1591 64 Y 4.0942 8.1048 119.4275 61.1130 38.6281 178.4319 65 L 4.2918 8.3703 119.5904 57.8977 41.7869 179.1105 66 N 4.2186 8.5211 116.7626 56.6172 38.4399 177.1415 67 N 4.2785 7.9864 117.3138 56.2377 38.5769 177.7509 68 V 3.6636 7.5932 119.1633 65.9523 31.8141 177.9966 69 V 3.5720 8.5291 118.5367 65.8959 31.3878 177.7148 70 E 3.7889 8.1782 118.9739 59.4146 29.6341 178.5790 71 Q 3.5810 8.3333 119.9372 58.8514 28.9465 178.3746 72 L 3.9124 7.9710 120.2879 57.4137 41.5659 178.8523 73 K 3.8108 7.8417 119.6844 60.1720 31.8305 177.8579 74 D 4.4138 7.8247 118.3465 57.5748 40.7622 179.0020 75 W 4.6670 8.0974 119.1194 59.6207 29.1221 178.8599 76 L 4.1199 8.6233 119.8868 57.9204 40.8542 178.4359 77 Y 4.3465 7.6535 118.8987 60.7203 38.6959 177.5807 78 K 4.0456 7.7388 115.3276 56.7943 33.0713 175.5996 79 C 3.9281 7.8215 114.6588 58.1011 31.5257 173.4097 80 S 4.3037 8.4179 117.1324 59.0399 64.2871 175.4601 81 V 4.7566 7.6639 119.2445 60.2504 32.8689 175.2394 82 Q 4.8345 8.8020 121.9785 55.7362 32.0585 175.5787 83 K 5.2222 8.1468 117.5573 54.3025 36.2126 175.0289 84 L 5.4634 9.2156 125.7557 53.4043 45.2471 175.1234 85 V 5.1783 9.2334 126.0539 61.2384 35.0960 174.3218 86 V 4.8801 9.5445 128.4027 61.7455 33.0732 174.6234 87 V 4.5457 9.1817 130.3245 61.6876 33.0486 174.9275 88 I 4.6722 8.9544 131.1908 60.2019 38.2427 174.9066 89 S 5.1108 8.7112 122.5058 55.8471 66.2304 172.9556 90 N 4.6351 8.7972 121.5801 54.0234 38.8760 175.4207 91 I 3.9361 8.5292 128.0216 63.6255 38.5050 177.1822 92 E 4.1662 8.7233 120.1603 58.6832 29.4876 177.6899 93 S 4.5098 8.1199 111.0986 59.3713 64.7034 174.5830 94 G 4.0829 8.9361 108.4065 45.3113 0.0000 173.8021 95 E 3.9528 8.0224 120.4620 56.6037 30.1215 175.6553 96 V 4.5471 8.1626 123.3501 61.6816 32.9334 175.3390 97 L 4.7859 8.8042 125.7038 55.3850 44.8447 175.8836 98 E 4.8775 7.9887 117.4081 55.1383 33.5829 174.7243 99 R 4.8742 8.5031 125.3583 55.6707 32.9412 173.3094 100 W 4.6713 9.3911 127.9019 55.5864 31.3058 175.5534 101 Q 4.8705 8.8765 125.2809 54.5151 31.8537 173.8338 102 F 5.2194 9.7373 127.0328 56.0985 40.9841 174.9114 103 D 5.1104 9.2723 125.3088 53.9606 42.3568 176.1459 104 I 5.6265 8.6835 123.5098 58.0094 38.0287 173.3790 105 E 4.1374 8.4553 124.9650 56.3149 30.5730 175.9379 106 C 5.2307 8.7981 124.4725 54.8810 46.6043 173.3576 107 D 4.5484 8.3777 126.1794 52.3355 39.4867 175.4071 108 K 3.9121 8.6809 126.2282 59.3992 32.7780 177.9962 109 T 4.2269 7.5635 108.5361 60.5477 66.9047 172.3171 110 A 4.6365 7.0884 126.0042 51.0933 23.5520 176.3148 *117 R 4.0718 8.3465 116.5800 56.2054 32.0487 175.1466 118 E 4.5824 8.7031 122.8498 56.0297 30.1286 176.2470 119 K 4.1130 8.2270 121.1201 54.1497 34.6872 175.2807 120 S 4.3426 8.2496 122.1849 58.3247 64.9080 174.8889 121 Q 4.0394 8.7136 122.7637 59.2392 28.3173 178.9957 122 K 3.7877 8.1916 118.3426 60.3491 32.3012 177.4102 123 A 3.9371 7.7592 119.1599 56.2973 18.0311 179.5028 124 I 3.7110 7.9241 115.6188 64.2630 37.7093 178.2603 125 Q 4.3312 8.9026 118.9486 57.7818 28.8120 176.8402 126 D 4.7055 8.0673 119.0713 56.6502 42.2422 178.1451 127 E 4.0178 8.0968 118.5645 59.4425 29.3894 179.4550 128 I 3.2845 7.3613 119.5516 64.2162 37.0990 178.0729 129 R 3.8159 7.2952 118.5345 59.9747 29.6953 178.4879 130 S 4.2281 7.9487 114.0739 61.2592 62.8575 176.4396 131 V 3.6111 7.7049 121.1252 65.9827 31.3980 177.7700 132 I 3.6971 8.2428 119.7015 64.7000 36.8690 178.1885 133 R 3.9005 7.7224 117.9592 59.5467 30.1187 178.0758 134 Q 4.1489 8.0682 119.1340 59.4322 29.2314 177.9978 135 I 3.9354 8.0721 120.8849 64.9257 36.9068 178.5530 136 T 4.8907 8.0486 117.2539 65.8914 67.9260 176.2053 137 A 4.2956 8.0048 121.0968 53.6720 18.5257 179.0540 138 T 3.4494 7.5320 110.6699 64.3796 67.1084 176.0316 139 V 3.4726 7.2367 119.7525 66.1639 31.4237 177.1777 140 T 3.9751 7.1862 114.6107 66.4363 68.3516 175.3477 141 F 4.5465 7.5761 113.0761 57.4695 38.8579 176.1123 142 L 3.4589 6.4653 122.2895 53.6948 41.8389 175.3558 143 P 4.3551 0.0000 0.0000 62.1572 32.0310 175.6278 144 L 4.3584 8.0679 120.8860 54.3778 41.6933 176.2945 145 L 4.3021 8.4255 123.5366 54.1526 41.4618 176.2018 146 E 4.5735 8.6538 120.7577 55.8297 31.0799 176.5614 147 V 4.0616 7.4669 112.7885 60.2010 33.1160 175.7163 148 S 4.2504 8.5978 118.5901 59.5590 63.4947 173.0820 149 C 5.5278 8.7783 122.3666 57.8141 31.2596 173.5703 150 S 5.0254 8.9678 116.3830 56.5899 66.1730 173.0336 151 F 5.5016 8.5347 115.8408 55.1112 40.8124 173.7792 152 D 4.0806 8.1989 114.7373 53.2789 44.1109 174.1528 153 L 5.2353 8.5493 124.7192 53.9313 43.5384 175.8325 154 L 5.0522 9.3270 121.8943 53.0894 45.1512 175.4864 155 I 5.1644 8.6397 123.0053 59.9045 40.2160 174.3065 156 Y 4.5991 9.4663 125.2131 56.9998 39.8732 174.8541 157 T 5.3162 7.8863 116.7251 61.1132 70.9032 172.4710 158 D 4.5271 8.3226 122.8164 53.6474 41.4219 178.2033 159 K 4.0186 8.4707 121.7051 59.4501 32.2336 177.0077 160 D 4.7091 7.1732 118.5988 54.4120 40.9322 175.9096 161 L 4.5783 7.3645 118.6338 53.0961 45.3563 175.2110 162 V 4.0488 8.1988 123.8134 61.5744 32.1237 175.4303 163 V 4.4350 7.9860 120.5805 58.5437 33.8100 173.7682 164 P 4.4594 0.0000 0.0000 62.5560 32.1014 177.0200 165 E 4.0870 8.9679 120.4326 59.3934 29.7703 178.9124 166 K 4.0528 8.2764 117.1465 59.5014 32.7056 177.5575 167 W 4.4241 7.4564 117.8259 56.8255 29.5676 174.9305 168 E 4.8059 8.4614 115.6604 54.9611 31.4381 174.9446 169 E 3.9962 8.6416 120.0449 57.4419 30.0905 176.7471 170 S 4.5780 8.2009 115.0714 56.3397 65.5583 174.0759 171 G 3.8817 8.5730 115.4424 45.2002 0.0000 171.7459 172 P 4.0175 0.0000 0.0000 63.6397 31.9586 176.8105 173 Q 3.3447 7.5828 114.2321 56.8517 25.2421 172.4536 174 F 4.5742 7.3065 116.2735 56.8854 40.5863 175.6206 175 I 4.2166 8.4066 123.1483 61.0141 36.9645 176.2981 176 T 3.3922 7.4484 114.2981 62.5075 69.8701 172.4572 177 N 4.9810 8.0626 126.2449 50.9464 41.3611 173.0338 178 S 5.3162 8.5255 119.7740 56.5319 66.9879 173.0873 179 E 4.4355 8.4271 120.6742 54.8032 32.4626 173.9051 180 E 4.9175 8.5605 124.7013 54.8504 32.7438 175.7184 181 V 4.3031 8.4627 120.1640 61.5438 34.7402 173.8338 182 R 4.3139 8.7037 128.9554 56.1290 30.9569 175.1358 183 L 4.9297 8.2039 124.9123 52.3971 44.3746 176.0375 184 R 4.2868 9.3253 119.5324 56.9598 31.5050 176.9021 185 S 5.0476 8.5807 114.5025 55.8989 65.0434 173.7618 186 F 5.2966 8.6851 120.2715 56.2196 39.9072 174.5509 187 T 4.6957 8.4500 112.2971 61.6286 70.2037 173.0518 188 T 4.4137 9.1061 118.6857 61.3232 69.1044 176.9236 189 T 3.5845 7.9905 111.3471 62.3891 69.3540 172.3111 190 I 4.3790 7.5232 121.3187 61.8384 40.3160 175.2392 191 H 5.2477 8.5812 119.0338 53.8285 32.7124 172.4906 192 K 4.6491 9.0944 125.1874 54.6029 34.7412 175.2638 193 V 4.4644 7.9534 126.4037 61.0503 33.8654 173.7016 194 N 4.7330 8.9844 126.5797 52.8339 40.0252 174.6044 195 S 5.1013 8.3304 120.1427 56.7988 66.5272 173.1173 196 M 5.2645 8.4335 120.5607 54.0134 34.6960 174.4678 197 V 4.2249 8.2340 121.7283 60.3924 34.6932 174.8839 198 A 4.8176 7.8967 123.2287 50.8527 22.3592 175.0052 199 Y 5.1234 8.2504 120.7418 54.8795 41.8772 174.6619 200 K 4.6896 8.3276 122.1198 55.7231 33.0663 176.3763 201 I 4.0182 8.2352 128.8823 60.5121 37.5767 174.6044 202 P 4.4171 0.0000 0.0000 63.1134 31.1836 176.0189 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 10 S 8.33 4.83 0.00 3.95 3.96 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 11 I 9.33 4.75 1.92 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 1.33 0.29 0.98 0.00 0.00 12 T 8.54 4.72 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 1.25 0.00 0.00 13 L 8.82 3.82 0.00 1.83 1.86 1.03 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 14 R 8.12 4.09 0.00 1.90 2.05 0.00 3.33 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.81 0.00 15 G 7.52 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 0.00 0.00 0.00 16 S 9.07 4.48 0.00 3.98 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 17 A 7.96 4.09 1.55 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 0.00 0.00 18 E 8.08 3.90 0.00 2.23 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 2.40 2.56 0.00 19 I 8.26 3.81 2.04 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 1.51 1.23 1.08 0.00 0.00 20 V 7.76 4.01 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 1.48 0.00 0.00 1.13 0.00 0.00 21 A 8.02 4.11 1.47 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 0.00 0.00 22 E 8.96 3.77 0.00 2.17 2.33 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 2.19 2.23 0.00 23 F 8.52 4.32 0.00 3.10 3.42 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.57 3.77 0.00 3.34 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 25 S 7.94 4.01 0.00 3.77 3.51 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 26 F 7.89 4.59 0.00 3.25 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 27 G 8.13 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 0.00 0.00 0.00 28 I 7.46 3.52 1.91 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.80 0.86 0.00 0.00 29 N 8.23 4.40 0.00 3.08 3.25 0.00 0.00 7.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 S 8.72 4.23 0.00 3.86 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 31 I 7.84 3.26 1.64 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.22 0.15 0.00 0.00 32 L 7.78 3.87 0.00 1.92 1.70 0.28 -0.13 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 33 Y 8.18 3.30 0.00 1.83 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.98 4.12 0.00 2.08 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.34 0.00 0.00 0.00 0.00 0.00 2.44 2.67 0.00 35 R 7.67 4.38 0.00 1.65 1.93 0.00 3.31 0.00 0.00 3.53 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.90 0.00 36 G 7.83 3.96 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 0.00 0.00 0.00 37 I 7.32 3.68 1.66 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 1.12 0.62 0.04 0.00 0.00 38 Y 7.39 5.19 0.00 3.36 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 39 P 0.00 4.46 0.00 2.29 2.13 0.00 3.81 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 2.20 2.19 0.00 40 S 8.74 4.26 0.00 4.07 4.02 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 0.00 0.00 0.00 41 E 8.19 4.42 0.00 2.15 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 0.00 2.32 2.30 0.00 42 T 8.14 3.92 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 0.72 0.00 0.00 43 F 8.01 5.16 0.00 2.88 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 44 T 8.96 4.68 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 45 R 8.42 4.56 0.00 1.81 1.78 0.00 3.20 0.00 0.00 3.18 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.56 0.00 46 V 8.58 4.58 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 0.84 0.00 0.00 0.87 0.00 0.00 47 Q 8.34 4.97 0.00 1.84 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.70 0.00 0.00 0.00 0.00 0.00 2.22 2.22 0.00 48 K 8.46 4.10 0.00 1.17 0.74 0.00 1.38 0.00 0.00 1.51 0.00 0.00 3.07 0.00 0.00 2.54 0.00 0.00 0.00 0.00 1.27 0.24 7.81 49 Y 8.98 3.64 0.00 3.12 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 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 N 7.99 4.28 0.00 2.86 2.69 0.00 0.00 6.66 8.98 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 68 V 7.59 3.66 2.23 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 1.30 0.00 0.00 1.13 0.00 0.00 69 V 8.53 3.57 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 0.97 0.00 0.00 0.96 0.00 0.00 70 E 8.18 3.79 0.00 2.27 1.99 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 2.24 2.27 0.00 71 Q 8.33 3.58 0.00 2.22 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.60 0.00 0.00 0.00 0.00 0.00 1.69 1.16 0.00 72 L 7.97 3.91 0.00 1.97 1.61 1.07 0.31 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 73 K 7.84 3.81 0.00 1.99 1.87 0.00 1.62 0.00 0.00 1.63 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.40 1.51 7.81 74 D 7.82 4.41 0.00 2.61 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 75 W 8.10 4.67 0.00 3.45 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 76 L 8.62 4.12 0.00 1.93 1.76 1.01 0.73 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 77 Y 7.65 4.35 0.00 2.96 3.26 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 0.00 0.00 0.00 0.00 78 K 7.74 4.05 0.00 2.08 1.89 0.00 1.93 0.00 0.00 1.82 0.00 0.00 3.26 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.54 1.60 7.81 79 C 7.82 3.93 0.00 3.16 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 80 S 8.42 4.30 0.00 3.65 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 81 V 7.66 4.76 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 0.88 0.00 0.00 1.09 0.00 0.00 82 Q 8.80 4.83 0.00 2.13 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.79 0.00 0.00 0.00 0.00 0.00 2.29 2.53 0.00 83 K 8.15 5.22 0.00 1.38 1.32 0.00 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0.00 0.00 0.00 0.00 1.33 0.83 1.01 0.00 0.00 92 E 8.72 4.17 0.00 2.05 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 2.48 2.39 0.00 93 S 8.12 4.51 0.00 3.96 3.97 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 94 G 8.94 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 95 E 8.02 3.95 0.00 2.05 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 0.00 2.34 2.30 0.00 96 V 8.16 4.55 2.12 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 0.92 0.00 0.00 0.95 0.00 0.00 97 L 8.80 4.79 0.00 1.77 1.68 0.95 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 98 E 7.99 4.88 0.00 2.05 1.82 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 2.04 2.19 0.00 99 R 8.50 4.87 0.00 1.96 1.75 0.00 3.21 0.00 0.00 3.30 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.70 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0.00 0.00 3.16 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.45 1.76 7.81 123 A 7.76 3.94 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 0.00 124 I 7.92 3.71 1.95 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 1.67 1.47 1.02 0.00 0.00 125 Q 8.90 4.33 0.00 2.29 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.60 0.00 0.00 0.00 0.00 0.00 2.53 2.84 0.00 126 D 8.07 4.71 0.00 3.12 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 0.00 127 E 8.10 4.02 0.00 2.07 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 0.00 2.44 2.63 0.00 128 I 7.36 3.28 1.24 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.13 0.00 0.00 0.00 129 R 7.30 3.82 0.00 2.17 2.04 0.00 3.10 0.00 0.00 3.49 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.84 0.00 130 S 7.95 4.23 0.00 4.03 3.90 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 0.00 131 V 7.70 3.61 2.18 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 1.36 0.00 0.00 1.08 0.00 0.00 132 I 8.24 3.70 1.82 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 0.85 0.88 0.00 0.00 133 R 7.72 3.90 0.00 2.06 2.08 0.00 3.28 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.66 0.00 134 Q 8.07 4.15 0.00 2.36 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.50 0.00 0.00 0.00 0.00 0.00 2.49 2.50 0.00 135 I 8.07 3.94 2.02 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 1.74 1.36 0.76 0.00 0.00 136 T 8.05 4.89 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 1.21 0.00 0.00 137 A 8.00 4.30 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 0.00 138 T 7.53 3.45 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 1.40 0.00 0.00 139 V 7.24 3.47 2.18 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 0.84 0.00 0.00 0.91 0.00 0.00 140 T 7.19 3.98 4.37 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 1.28 0.00 0.00 141 F 7.58 4.55 0.00 3.04 3.11 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 0.00 142 L 6.47 3.46 0.00 1.32 1.40 0.86 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 143 P 0.00 4.36 0.00 2.00 1.94 0.00 3.42 0.00 0.00 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.88 0.00 144 L 8.07 4.36 0.00 1.71 1.62 0.89 0.62 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 0.00 145 L 8.43 4.30 0.00 1.65 1.68 0.96 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 146 E 8.65 4.57 0.00 2.02 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 2.16 2.28 0.00 147 V 7.47 4.06 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 0.74 0.00 0.00 0.95 0.00 0.00 148 S 8.60 4.25 0.00 3.89 3.85 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 0.00 149 C 8.78 5.53 0.00 2.82 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 S 8.97 5.03 0.00 3.92 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 0.00 151 F 8.53 5.50 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 0.00 152 D 8.20 4.08 0.00 2.61 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 0.00 153 L 8.55 5.24 0.00 1.77 1.81 1.24 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 154 L 9.33 5.05 0.00 1.79 1.81 1.06 0.79 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 I 8.64 5.16 2.08 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 1.64 1.33 1.03 0.00 0.00 156 Y 9.47 4.60 0.00 2.95 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 0.00 157 T 7.89 5.32 3.87 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 0.00 0.00 0.77 0.00 0.00 158 D 8.32 4.53 0.00 2.61 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.47 4.02 0.00 1.69 1.82 0.00 1.71 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.41 7.81 160 D 7.17 4.71 0.00 2.67 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 0.00 161 L 7.36 4.58 0.00 1.24 1.23 0.79 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 162 V 8.20 4.05 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 0.89 0.00 0.00 0.92 0.00 0.00 163 V 7.99 4.43 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 0.21 0.00 0.00 0.83 0.00 0.00 164 P 0.00 4.46 0.00 2.88 2.25 0.00 3.69 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 2.46 2.32 0.00 165 E 8.97 4.09 0.00 2.01 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 0.00 2.37 2.36 0.00 166 K 8.28 4.05 0.00 1.64 1.85 0.00 1.33 0.00 0.00 1.30 0.00 0.00 2.84 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.37 1.16 7.81 167 W 7.46 4.42 0.00 3.41 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 0.00 168 E 8.46 4.81 0.00 2.07 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 2.21 2.28 0.00 169 E 8.64 4.00 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 2.28 2.31 0.00 170 S 8.20 4.58 0.00 3.78 3.65 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 0.00 171 G 8.57 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 0.00 0.00 0.00 172 P 0.00 4.02 0.00 1.00 1.67 0.00 3.80 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.16 0.00 173 Q 7.58 3.34 0.00 2.11 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 7.05 0.00 0.00 0.00 0.00 0.00 2.22 2.50 0.00 174 F 7.31 4.57 0.00 3.08 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 0.00 175 I 8.41 4.22 1.89 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 1.51 0.56 0.98 0.00 0.00 176 T 7.45 3.39 4.26 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 0.00 0.00 0.00 1.24 0.00 0.00 177 N 8.06 4.98 0.00 2.84 2.72 0.00 0.00 6.46 7.14 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 0.00 178 S 8.53 5.32 0.00 3.76 3.93 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 0.00 0.00 0.00 179 E 8.43 4.44 0.00 1.83 1.12 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 0.00 1.95 1.87 0.00 180 E 8.56 4.92 0.00 1.97 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 0.00 2.07 2.19 0.00 181 V 8.46 4.30 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 0.97 0.00 0.00 0.99 0.00 0.00 182 R 8.70 4.31 0.00 1.85 1.79 0.00 3.22 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 1.60 1.64 0.00 183 L 8.20 4.93 0.00 1.78 1.83 1.14 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 184 R 9.33 4.29 0.00 1.79 1.91 0.00 3.10 0.00 0.00 3.26 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.87 0.00 185 S 8.58 5.05 0.00 3.80 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 0.00 186 F 8.69 5.30 0.00 3.09 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 0.00 187 T 8.45 4.70 4.14 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 1.24 0.00 0.00 188 T 9.11 4.41 4.36 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 1.43 0.00 0.00 189 T 7.99 3.58 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 1.24 0.00 0.00 190 I 7.52 4.38 1.90 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 1.24 1.13 0.83 0.00 0.00 191 H 8.58 5.25 0.00 3.14 3.17 0.00 5.78 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 192 K 9.09 4.65 0.00 1.73 1.57 0.00 1.52 0.00 0.00 1.78 0.00 0.00 2.92 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.35 7.81 193 V 7.95 4.46 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 1.15 0.00 0.00 0.52 0.00 0.00 194 N 8.98 4.73 0.00 2.71 2.72 0.00 0.00 6.53 7.08 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 0.00 195 S 8.33 5.10 0.00 3.99 3.51 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 0.00 196 M 8.43 5.26 0.00 2.08 2.06 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.49 0.00 197 V 8.23 4.22 1.40 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 0.58 0.00 0.00 -1.27 0.00 0.00 198 A 7.90 4.82 1.11 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 0.00 199 Y 8.25 5.12 0.00 2.97 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 0.00 200 K 8.33 4.69 0.00 1.93 1.81 0.00 1.91 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.45 7.81 201 I 8.24 4.02 1.89 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 1.22 0.61 0.95 0.00 0.00 202 P 0.00 4.42 0.00 2.06 2.04 0.00 3.80 0.00 0.00 3.98 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 * Residues marked with a * may have inaccurate shift predictions.