NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 V 4.2777 7.9133 120.4339 61.8214 33.4873 173.8331 5 T 4.5071 9.2264 122.0965 61.3227 71.8937 171.2682 6 Y 5.5108 9.0200 124.8696 56.5416 41.5498 174.8737 7 T 5.5607 8.8545 112.6771 59.8404 72.3000 172.7446 8 F 5.0734 7.7928 114.9576 55.5580 41.2697 172.8726 9 L 4.1871 8.8298 122.4430 55.4488 42.2857 176.8127 10 G 4.0064 8.7677 115.9822 44.5519 0.0000 170.0923 11 P 4.7289 0.0000 0.0000 61.7017 33.3196 175.4515 12 Q 4.5511 8.4048 116.6891 57.7869 28.9743 177.1020 13 G 3.9006 9.5201 109.9452 45.8850 0.0000 174.3965 14 T 4.3695 7.2580 110.7767 61.0902 71.0133 175.2599 15 F 3.9241 9.0863 119.5167 60.8044 38.7885 178.1667 16 T 3.7589 8.2226 114.9851 66.5982 68.1616 175.8387 17 E 3.0363 7.6814 119.1700 59.1153 29.6899 178.0491 18 A 3.8893 7.3823 118.8197 55.3560 18.3189 179.2745 19 A 3.7751 7.1907 117.9523 54.6590 18.8119 181.0291 20 L 3.6366 7.2442 121.1274 54.6200 42.1399 178.6028 *22 Q 4.1772 8.1034 115.8155 55.2311 30.8447 175.4190 23 V 3.6415 7.3467 120.1806 61.6084 32.0266 173.4359 24 P 4.4172 0.0000 0.0000 64.3282 31.6573 177.0052 25 G 4.0005 8.9859 109.5774 45.7331 0.0000 175.3131 26 A 4.2588 8.0278 122.8090 54.8646 18.6226 179.6566 27 A 3.9152 8.2218 120.2220 55.2957 18.4897 178.3954 28 D 4.8144 7.7240 110.7148 52.8524 40.5732 179.9495 29 A 4.8023 7.6833 121.4250 51.3622 21.7744 177.4509 30 T 4.1182 8.1422 116.4266 63.6522 69.5463 174.3632 31 R 5.2160 8.7767 125.6504 54.6553 32.8886 175.2577 32 I 4.5096 9.2379 126.7505 58.8703 38.9022 173.6331 33 P 3.3997 0.0000 0.0000 62.2749 32.2721 175.4686 34 C 4.7876 8.3026 119.7315 58.0914 31.5194 175.2116 35 T 3.7852 8.7520 119.0602 66.4390 68.3776 174.2574 36 N 5.0638 7.6130 116.4676 50.1020 41.9313 175.1232 37 V 3.5910 8.3234 119.0176 66.1904 31.4700 177.1953 38 N 4.2942 8.1165 116.1044 57.1174 38.8124 176.6762 39 T 3.8668 8.6643 117.2737 66.4992 68.5509 176.3251 40 A 3.9696 8.0310 122.5588 55.3773 18.4394 179.7963 41 L 4.0165 8.0668 117.4327 57.5596 41.5855 179.0539 42 E 3.9754 8.9053 122.2841 60.2187 29.5234 179.8696 43 R 3.9295 7.7942 120.0687 61.2926 29.4063 180.7619 44 V 4.0373 7.3098 119.4691 65.6339 31.4073 178.2433 45 R 3.9430 8.1706 116.5266 59.2881 30.0411 178.2484 46 A 4.2788 8.0886 117.9409 52.6066 18.5608 178.2255 47 G 3.8697 7.9950 105.6753 45.4842 0.0000 174.1176 48 E 4.5014 8.1616 116.6421 55.8151 30.1734 175.7059 49 A 4.7281 7.3500 121.0769 50.5449 22.4579 176.6820 50 D 4.5223 8.9479 120.9735 57.1185 41.6228 176.8099 51 A 4.9304 7.8388 117.1324 51.0556 22.9090 175.2691 52 A 5.7378 8.4364 121.1772 49.8490 22.7880 175.5777 *54 V 4.3492 8.2821 105.9496 60.9941 33.4544 173.7825 55 P 4.6392 0.0000 0.0000 62.9013 31.8725 175.6833 56 I 4.5860 8.6863 119.3860 60.5279 39.9887 174.8075 57 E 4.4669 7.8691 121.6963 55.6186 33.0205 174.4324 58 N 4.1368 8.4970 123.1562 54.2884 35.4491 174.5982 59 S 4.2225 7.5504 112.6546 57.4455 63.4596 174.6313 60 V 3.7207 8.2691 127.1840 64.8052 31.4838 175.9514 61 E 4.3018 7.8983 116.5670 55.5379 30.5339 177.4517 62 G 3.6872 7.4171 107.2890 45.0969 0.0000 173.3779 63 G 4.0085 8.7601 106.1616 45.7735 0.0000 175.9789 64 V 3.5104 7.8416 119.1046 66.3570 31.6324 177.8321 65 T 3.8812 7.9472 108.8270 64.7021 68.4987 175.7039 66 A 4.0220 8.1070 123.0982 55.4061 18.4086 179.5917 67 T 3.8244 7.8080 113.9032 66.8872 68.3450 176.9709 68 L 4.1047 7.6910 119.4799 57.9002 41.9602 179.0519 69 D 4.7304 8.3823 118.7106 57.1620 40.9818 178.6797 70 A 4.0075 8.2946 122.8481 55.0423 18.4979 178.8775 71 I 4.0503 7.6306 106.1556 61.7419 37.9746 176.2362 72 A 4.1644 7.4987 123.1424 52.4815 19.2927 176.8932 73 T 4.5307 7.2222 103.5535 60.7992 72.3235 175.3618 74 G 3.8026 8.5253 108.5157 44.4506 0.0000 172.9336 75 Q 4.0164 8.6009 121.1055 56.5344 29.3152 177.1252 76 E 4.1250 8.6654 117.6120 56.5412 30.2739 174.9860 77 L 5.2003 8.1187 120.8160 52.6691 46.5424 175.9183 78 R 4.7398 9.2247 118.8782 54.3625 34.2555 174.9280 79 I 4.2743 8.4933 125.5952 61.4857 36.8919 175.9472 80 I 4.4033 8.4977 120.7846 61.2784 39.1693 175.7124 81 R 4.7993 7.3872 121.9293 55.1359 33.2611 173.1096 82 E 5.2513 8.8914 121.8396 54.4922 32.8760 174.7910 83 A 4.7839 8.9475 121.8613 50.2480 22.9084 175.1981 84 L 5.0447 8.7374 121.0736 53.2013 43.9543 176.1004 85 V 4.3121 8.7343 125.6599 60.1919 33.2284 173.2980 86 P 4.7462 0.0000 0.0000 63.4950 31.8839 175.7539 87 I 4.3496 8.4212 125.3839 60.2666 38.3166 175.3913 88 T 4.5726 8.4992 122.9707 61.6954 71.7560 173.1719 89 F 5.3110 8.7917 124.2841 55.9577 41.9035 175.0199 90 V 4.7667 8.7980 115.7126 59.4703 35.2740 174.2125 91 L 5.1586 8.6434 126.4020 53.6916 43.6758 175.6390 92 V 5.1091 8.9285 125.4137 60.3067 35.0733 174.2839 93 A 4.9383 8.8730 125.2204 51.5121 23.2737 176.5074 94 R 4.6275 8.4195 118.9814 55.4726 30.8661 174.6789 95 P 4.2904 0.0000 0.0000 64.7367 31.7990 176.5534 96 G 4.0203 8.9777 110.3249 45.3355 0.0000 173.8549 97 V 3.9432 7.1975 119.4845 62.4174 32.1139 175.0265 98 E 4.7868 9.0639 126.0534 53.9666 32.7746 176.8623 99 L 4.0743 8.7466 119.5538 58.3267 41.5793 180.3860 100 S 4.2201 8.1210 110.6971 61.0325 62.8113 174.5791 101 D 4.5617 8.0784 119.0768 54.6927 40.8941 175.9882 102 I 4.3240 7.7370 123.8877 60.6636 37.8906 175.8855 103 K 4.6501 10.0317 131.9892 55.9691 34.8081 173.4674 104 R 5.2152 8.3029 118.1544 55.4510 33.8005 178.6860 105 I 5.0528 8.9450 124.5116 58.7348 40.7857 174.3436 106 S 5.3655 8.1769 121.5922 56.3718 64.5322 172.6989 107 T 4.8063 7.8639 118.9672 62.4003 71.0887 171.4301 108 H 4.7368 8.8138 123.5952 55.6197 30.7490 175.9244 109 G 4.1203 8.9038 112.6811 46.6156 0.0000 175.5560 110 H 4.3238 8.5990 116.6959 58.5288 29.0593 177.3660 111 A 3.8391 8.0390 122.1789 54.7056 18.3952 178.9468 112 W 3.9347 8.0613 126.7396 60.8185 30.4179 178.0743 113 A 3.8689 7.8517 118.3904 54.2883 18.0325 178.4647 114 Q 4.3405 7.5945 114.9762 55.9661 29.2551 176.3396 115 C 4.7996 7.1343 117.4666 59.3275 29.1482 175.7185 116 R 3.4728 7.8120 121.6697 59.3315 29.4956 178.6154 117 L 3.8812 8.2778 118.4844 57.5225 41.6106 179.3488 118 W 3.9455 8.1033 127.5500 60.4359 30.8014 177.8671 119 V 3.7416 7.8843 118.0680 66.3742 30.7821 177.5707 120 D 4.4258 8.0733 117.4653 57.3075 40.6549 178.4213 121 E 3.8582 7.6239 118.3373 59.2100 29.8084 177.7150 122 H 4.4783 7.6374 113.7723 55.4495 31.1765 175.2432 123 L 4.8767 7.9015 120.1824 52.5809 41.7697 175.7472 124 P 4.3164 0.0000 0.0000 65.1580 31.9241 177.6662 125 N 4.7256 8.0247 113.6844 52.8933 39.1426 174.5859 126 A 4.5758 7.8587 121.2754 51.9056 19.4567 176.8493 127 D 4.9743 9.2624 121.4921 52.5745 43.7398 175.2453 128 Y 3.9989 8.1785 124.0009 57.1513 40.1248 174.0245 129 V 3.9315 8.4525 127.8912 60.0546 33.4779 173.0016 130 P 3.9066 0.0000 0.0000 62.5073 31.6191 176.1970 131 G 4.2199 8.6685 111.4050 44.1153 0.0000 173.5582 132 S 4.4082 8.7428 115.1884 60.8207 63.6743 174.7934 133 S 4.7904 7.6048 114.0062 56.0161 66.6723 175.2031 134 T 3.9651 9.3206 113.5794 64.9756 68.1901 176.4204 135 A 3.9897 8.0874 121.9033 54.8632 18.6051 178.8973 136 A 4.1449 7.7472 117.5658 55.4032 18.4298 179.6670 137 S 4.2977 8.1836 113.3891 61.6557 62.9556 177.4343 138 A 4.2227 8.1500 119.7177 53.1862 17.8319 179.2038 *140 G 4.5475 7.9673 110.9755 47.0886 0.0000 175.8842 141 L 3.9814 7.8310 118.2396 57.0471 41.6353 177.8479 142 L 4.2714 7.8046 116.4114 54.9919 42.0106 176.1437 143 E 4.4346 7.4798 119.5732 54.4850 30.9235 175.1041 144 D 4.3362 8.5646 125.2057 55.9461 41.6686 177.1911 145 D 4.2842 8.7859 122.9194 53.5021 37.2543 171.0114 146 A 3.9208 7.5435 123.2064 52.4647 19.0941 176.8350 147 P 4.7068 0.0000 0.0000 62.9368 31.4467 175.0139 148 Y 4.9026 7.0652 116.5580 56.6076 40.9564 174.4783 149 E 4.8393 9.1554 117.1366 56.0684 31.8276 176.1456 150 A 5.1929 8.1830 119.7593 50.3742 23.3423 174.5731 151 A 5.6688 9.1711 119.8434 49.2059 23.2953 175.1541 152 I 5.0891 8.4177 120.0798 59.8972 39.5770 174.8873 153 C 5.0083 8.9064 120.9622 57.3153 33.5824 173.1642 154 A 4.0342 8.3540 120.7155 51.1004 18.7839 176.8675 155 P 4.2715 0.0000 0.0000 65.3270 31.1281 178.6254 156 L 3.7935 7.7466 118.8634 58.6398 41.8529 178.9878 157 I 3.6762 7.5716 117.2911 63.5854 37.7630 177.6201 158 A 3.9305 7.3857 120.0202 55.1452 18.3678 179.3063 159 A 4.0354 7.9864 117.7460 54.7358 18.4254 178.8600 160 E 4.4483 7.6565 115.9361 56.2931 30.4247 176.1322 161 Q 4.4913 7.6086 118.8063 53.4582 29.4000 174.5925 162 P 4.2493 0.0000 0.0000 65.5288 31.1852 178.0618 163 G 3.7765 8.1197 104.7497 46.3326 0.0000 172.3065 164 L 4.9144 7.6675 120.8247 52.7604 43.5994 175.0850 165 N 4.9630 9.0715 122.9170 51.6438 41.5366 173.7300 166 V 4.2280 8.3675 126.0870 62.7627 31.3775 175.3250 167 L 4.4688 9.0922 129.5827 56.8307 42.6471 177.6714 168 A 4.7039 7.6889 118.9771 50.3023 22.6327 175.1016 169 E 4.5649 8.7603 120.9619 55.7606 31.9696 175.5687 170 D 4.3263 8.4233 120.8034 55.4232 38.8862 173.1340 171 I 4.0781 7.9031 109.2014 60.1670 38.4101 177.1789 172 G 3.9943 7.8474 109.6622 45.6833 0.0000 174.0864 173 D 4.3819 9.1697 121.5878 55.7568 41.3348 176.3111 174 N 4.9079 7.9071 117.9226 50.6536 40.3903 172.8785 175 P 4.2748 0.0000 0.0000 65.6393 31.4968 176.8107 176 D 4.6370 8.3102 116.0654 53.6978 41.0490 176.1274 177 A 4.1522 7.7170 123.0799 52.5131 19.0883 177.6389 178 V 4.8574 8.1950 114.5958 60.1268 36.2616 174.5670 179 T 4.5408 8.6758 119.9685 61.9158 71.0436 173.4906 180 R 4.8515 8.5375 126.8030 55.1824 31.8382 175.1523 181 F 5.4431 9.4136 124.9263 55.5982 42.8780 174.1907 182 I 4.9999 8.8367 113.9567 59.0903 40.5732 174.3850 183 L 4.7961 8.7657 126.9926 53.5004 44.1225 174.9753 184 V 4.8341 8.7416 126.5258 61.3160 34.4017 174.5497 185 S 5.0968 9.0908 122.8509 56.2401 67.2235 173.5009 186 R 4.4305 8.4718 119.2202 55.5358 30.6063 175.5874 187 P 4.5528 0.0000 0.0000 63.0425 32.8374 176.1581 188 G 3.8145 8.0291 113.4866 44.7697 0.0000 173.3280 189 A 4.2661 8.5556 127.9005 51.2617 19.1449 177.3402 190 L 4.2008 8.3439 121.2637 54.0987 42.2566 175.8867 191 P 4.5696 0.0000 0.0000 61.8142 32.2643 175.6110 192 E 4.0098 8.5468 120.3638 55.9809 29.9983 176.9399 193 R 4.1813 8.2421 122.3767 56.4769 30.1026 176.2826 194 T 4.4212 9.0741 107.5325 60.4135 70.2743 175.3062 195 G 3.8944 8.6718 110.2597 45.5119 0.0000 172.4857 196 A 5.1302 7.9585 120.2899 50.8929 18.0961 174.2522 197 D 5.3403 7.8222 122.1172 51.7096 45.7429 176.6555 198 K 4.6899 8.7833 120.7113 54.8690 35.6201 174.8049 199 T 4.9338 8.9773 122.3001 62.0184 72.0507 172.9245 200 T 5.1646 8.7079 122.4482 61.9769 71.6755 173.7957 201 V 4.9901 8.7966 117.4892 59.7165 36.9354 174.3993 202 V 4.9063 8.7438 122.3249 61.2516 34.3031 174.3738 203 V 4.6994 9.1241 128.8020 60.4569 33.5163 172.9549 204 P 4.9075 0.0000 0.0000 62.3775 32.2314 175.9953 205 L 4.3263 8.9359 127.3064 54.4495 42.4307 176.0325 206 P 4.3979 0.0000 0.0000 65.0668 31.8367 176.8779 207 E 4.5440 7.8079 116.0540 54.9406 33.3292 173.9280 208 D 4.7253 8.7299 123.9678 53.3654 41.5495 174.7978 209 H 4.9701 8.0512 120.8492 53.2551 31.4762 171.1236 210 P 4.3859 0.0000 0.0000 64.2486 31.5016 177.2231 211 G 3.9135 8.9282 109.2907 45.7161 0.0000 174.3380 212 A 4.0950 7.9416 123.9222 55.0574 18.6213 181.2142 213 L 3.9021 7.5716 117.2902 54.9265 40.3616 178.3188 *215 E 4.2389 8.3574 119.3652 55.8772 31.4877 177.6617 216 I 3.9272 7.4569 119.3899 64.4029 37.0881 178.4801 217 L 4.1565 8.5492 120.1942 57.7167 41.3399 178.9774 218 D 4.3558 7.6708 118.2280 57.2547 41.0373 178.1980 219 Q 3.9306 7.7749 118.9546 58.8825 28.5396 179.0533 220 F 4.2897 7.8901 117.7733 60.5394 39.3972 177.6595 221 A 4.0795 8.3183 120.7393 55.1791 18.0483 179.6395 222 S 4.2832 8.4677 110.6312 60.3747 63.2465 175.1354 223 R 4.5929 7.9793 118.8834 55.7768 30.3369 175.9365 224 G 3.8367 8.0756 104.6041 46.3759 0.0000 174.0187 225 V 4.1981 8.0045 120.5898 60.9550 32.2021 175.2575 226 N 4.5716 8.7524 127.6273 53.6283 40.1081 173.5086 227 L 5.0912 8.3952 125.1140 53.3216 43.5951 176.3094 228 S 4.7091 8.6900 115.0340 58.2351 64.9392 174.1103 229 R 4.6348 7.5172 120.6414 55.3113 33.3548 173.1913 230 I 5.2009 8.2895 125.4263 59.5419 41.6455 174.0387 231 E 4.8486 9.2460 127.7922 54.9273 33.7528 174.7966 232 S 4.9085 8.8565 119.5229 58.1052 64.8200 173.8562 233 R 4.5937 8.1267 120.2689 53.5809 34.1030 173.1082 234 P 4.4311 0.0000 0.0000 63.5572 32.3799 175.4003 235 T 4.4257 8.4744 114.1152 61.5426 70.9800 174.1210 236 G 3.9358 8.9640 117.5069 46.7332 0.0000 175.3560 237 Q 4.1305 7.8144 119.9045 57.6391 28.8056 181.9945 *238 Y 4.5983 7.5305 115.6621 55.4864 38.3130 178.5565 239 L 4.2980 8.4614 121.5977 55.1038 41.9817 177.8183 240 G 3.7635 7.7040 107.2530 45.4207 0.0000 174.8664 241 H 4.6605 8.3259 115.8800 56.7656 27.1687 173.5760 242 Y 5.1952 7.3179 116.1503 56.0701 42.6740 173.8768 243 F 5.2735 8.3214 115.3836 55.1021 42.0393 173.6514 244 F 5.4791 9.2449 118.9358 55.9785 41.5774 174.4769 245 S 5.2692 9.5284 119.7332 57.2345 64.0057 172.8866 246 I 5.2027 8.7908 127.2972 59.7682 41.5289 173.7527 247 D 5.3888 9.0822 126.2561 52.5070 43.2663 175.2460 248 A 4.8525 9.0895 125.6692 49.7683 22.2950 175.1904 249 D 4.4960 8.9018 121.4406 53.8594 41.3458 176.0771 250 G 4.2154 7.5999 109.5374 43.4518 0.0000 171.8978 251 H 4.8622 9.4195 119.5204 53.5815 32.2146 174.3565 252 A 4.0919 8.6104 129.4160 55.6439 18.2982 179.3481 253 T 4.0517 8.0313 104.6098 64.1127 69.5638 175.6159 254 D 4.3602 8.0670 122.6898 54.8620 42.2144 177.7291 255 S 3.8696 9.2705 121.1413 61.5870 62.8543 177.3404 256 R 3.3045 7.4178 118.0982 58.5516 29.2590 179.0039 257 V 3.6446 7.4077 118.4289 65.6401 31.8421 177.4456 258 A 3.9181 7.9375 120.6177 55.2726 18.1418 179.0785 259 D 4.1953 8.0529 116.1106 57.3974 41.3432 178.2285 260 A 3.8249 7.8926 121.2008 55.1837 18.3603 179.4399 261 L 3.8973 8.3440 117.5585 58.0083 41.7151 179.7014 262 A 4.0886 8.1306 120.6910 55.0914 18.1712 179.8878 263 G 4.1239 7.9668 105.5921 47.3654 0.0000 175.9835 264 L 3.9569 7.9273 121.2670 57.8596 41.3571 179.0282 265 H 4.2613 8.2792 118.1567 59.3015 29.5515 177.3687 266 R 4.0346 7.8628 118.8304 59.5437 30.0135 178.8498 267 I 4.1469 7.3821 118.1670 63.0950 38.2105 176.4719 268 S 4.5195 8.2894 114.9325 55.6697 62.7520 172.1423 269 P 3.9324 0.0000 0.0000 63.8151 31.4302 177.1620 270 A 4.4546 7.8227 119.5307 52.2600 18.5544 177.0828 271 T 4.1815 7.6736 114.7560 65.3804 69.2496 173.7841 272 R 4.6604 9.0380 124.9542 54.5332 32.5924 174.9512 273 F 4.8810 8.9128 126.3227 57.0746 40.4445 174.9804 274 L 4.5540 8.4265 125.6206 54.4627 43.0108 177.1594 275 G 4.0737 6.0997 105.7187 45.1273 0.0000 172.8499 276 S 5.2849 8.0855 115.3409 56.8699 65.6617 173.0873 277 Y 4.9032 8.0522 119.2992 55.6848 41.4711 173.5422 278 A 4.7128 8.6838 122.7712 51.5004 19.5034 177.8083 279 R 4.1545 8.8721 121.6661 55.8785 30.7598 177.7258 280 A 4.0231 9.3762 127.2573 55.2910 18.3849 178.0364 281 D 4.5292 8.0463 111.7197 52.9793 40.0739 176.7051 282 K 3.7852 7.9416 120.3753 58.0207 30.2179 175.6772 283 Q 4.2933 8.3378 118.2309 53.4867 28.2813 177.7934 284 P 4.7409 0.0000 0.0000 61.2713 32.1966 176.4011 285 A 4.0614 8.3691 125.1244 52.4502 19.0792 177.3138 286 V 3.9047 8.2883 122.1085 61.9451 32.4984 175.6021 287 V 3.9376 8.3670 128.3233 61.4135 31.7687 175.4667 288 A 4.2652 8.3535 130.2270 50.8966 19.1221 174.5279 289 P 4.1386 0.0000 0.0000 64.5956 31.6667 177.1298 290 H 4.2928 8.9623 117.2177 56.4094 26.2768 175.4094 291 T 4.7592 7.5226 108.0826 60.8701 69.5507 175.0045 292 S 4.4638 7.8840 117.9166 58.4345 65.1792 174.3907 293 D 4.4603 8.8113 122.2103 57.6682 40.4148 179.1711 294 A 4.0160 8.0542 120.4394 55.0924 18.5324 179.3220 295 A 3.9237 7.9942 118.9957 55.4270 18.4903 179.8105 296 F 3.8438 8.5023 116.0577 60.6627 38.9806 177.8369 297 A 4.1514 8.2153 120.4380 55.1059 18.1586 179.8297 298 S 4.1133 8.4626 113.7835 61.7566 62.9144 176.8439 299 A 4.0799 8.1392 123.3935 55.4249 18.0453 179.1173 300 H 4.1359 8.5024 116.5815 59.4639 29.9480 177.3934 301 A 4.0131 8.2607 122.6298 54.6758 18.0478 179.4318 302 W 4.1371 8.5051 127.0659 60.7796 30.8168 178.3945 303 V 3.1979 8.0693 118.2325 65.8718 30.8090 177.3277 304 D 4.2240 8.3422 118.3899 57.3217 41.0262 178.4345 305 S 4.0487 8.0274 114.7592 61.3681 62.6567 176.7090 306 I 3.4902 6.9346 122.3450 64.0124 36.9181 178.0130 307 L 4.0381 7.6157 118.4030 57.6859 41.5914 179.2890 308 K 4.3184 8.0874 116.4157 57.6071 32.4173 177.1896 309 G 3.6990 7.9103 112.5997 45.6766 0.0000 173.3151 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 V 7.91 4.28 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 0.70 0.00 0.00 0.49 0.00 0.00 5 T 9.23 4.51 4.17 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 1.20 0.00 0.00 6 Y 9.02 5.51 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 7 T 8.85 5.56 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 1.24 0.00 0.00 8 F 7.79 5.07 0.00 3.07 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 9 L 8.83 4.19 0.00 1.76 1.81 0.97 1.09 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 10 G 8.77 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 0.00 0.00 0.00 11 P 0.00 4.73 0.00 2.28 2.25 0.00 3.79 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.02 0.00 12 Q 8.40 4.55 0.00 2.14 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.69 0.00 0.00 0.00 0.00 0.00 2.69 2.48 0.00 13 G 9.52 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 0.00 0.00 0.00 14 T 7.26 4.37 4.51 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 1.41 0.00 0.00 15 F 9.09 3.92 0.00 3.35 3.36 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 16 T 8.22 3.76 4.64 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 1.44 0.00 0.00 17 E 7.68 3.04 0.00 1.58 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 2.03 1.70 0.00 18 A 7.38 3.89 1.20 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 0.00 0.00 19 A 7.19 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 L 7.24 3.64 0.00 1.36 1.34 0.20 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 *22 Q 8.10 4.18 0.00 2.14 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.70 0.00 0.00 0.00 0.00 0.00 2.35 2.26 0.00 23 V 7.35 3.64 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.74 0.00 0.00 24 P 0.00 4.42 0.00 2.09 1.99 0.00 3.76 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 25 G 8.99 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 0.00 0.00 0.00 26 A 8.03 4.26 1.29 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 0.00 0.00 0.00 27 A 8.22 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 28 D 7.72 4.81 0.00 2.73 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 29 A 7.68 4.80 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 30 T 8.14 4.12 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 1.23 0.00 0.00 31 R 8.78 5.22 0.00 1.78 2.01 0.00 2.99 0.00 0.00 3.35 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.90 0.00 32 I 9.24 4.51 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.51 0.87 0.00 0.00 33 P 0.00 3.40 0.00 1.81 1.68 0.00 3.66 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.98 0.00 34 C 8.30 4.79 0.00 2.83 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 35 T 8.75 3.79 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 36 N 7.61 5.06 0.00 2.93 2.88 0.00 0.00 5.83 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 V 8.32 3.59 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 1.04 0.00 0.00 0.97 0.00 0.00 38 N 8.12 4.29 0.00 2.88 2.80 0.00 0.00 7.17 7.22 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 39 T 8.66 3.87 4.39 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 40 A 8.03 3.97 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 0.00 0.00 0.00 0.00 0.00 0.00 41 L 8.07 4.02 0.00 1.85 1.73 0.93 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 42 E 8.91 3.98 0.00 2.23 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 0.00 2.31 2.34 0.00 43 R 7.79 3.93 0.00 1.83 1.93 0.00 3.32 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 44 V 7.31 4.04 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 1.25 0.00 0.00 1.03 0.00 0.00 45 R 8.17 3.94 0.00 1.93 2.00 0.00 3.31 0.00 0.00 3.23 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.74 0.00 46 A 8.09 4.28 1.33 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 0.00 0.00 47 G 7.99 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 0.00 0.00 0.00 0.00 48 E 8.16 4.50 0.00 2.06 1.97 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 2.24 2.36 0.00 49 A 7.35 4.73 1.22 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 0.00 0.00 0.00 50 D 8.95 4.52 0.00 2.43 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 A 7.84 4.93 1.41 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 0.00 0.00 52 A 8.44 5.74 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 *54 V 8.28 4.35 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 0.81 0.00 0.00 0.97 0.00 0.00 55 P 0.00 4.64 0.00 1.87 1.79 0.00 3.78 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.09 0.00 56 I 8.69 4.59 1.84 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 1.10 0.95 0.91 0.00 0.00 57 E 7.87 4.47 0.00 2.03 1.63 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 2.23 2.33 0.00 58 N 8.50 4.14 0.00 2.91 2.80 0.00 0.00 6.99 7.57 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 59 S 7.55 4.22 0.00 3.70 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 60 V 8.27 3.72 1.56 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 0.92 0.00 0.00 0.55 0.00 0.00 61 E 7.90 4.30 0.00 2.07 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 2.44 2.58 0.00 62 G 7.42 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 63 G 8.76 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 0.00 0.00 0.00 64 V 7.84 3.51 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 1.07 0.00 0.00 0.86 0.00 0.00 65 T 7.95 3.88 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 1.23 0.00 0.00 66 A 8.11 4.02 1.41 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 0.00 0.00 67 T 7.81 3.82 4.45 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 1.25 0.00 0.00 68 L 7.69 4.10 0.00 1.86 1.88 1.07 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 69 D 8.38 4.73 0.00 2.77 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 70 A 8.29 4.01 1.33 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 0.00 0.00 71 I 7.63 4.05 1.83 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 1.45 0.60 0.93 0.00 0.00 72 A 7.50 4.16 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 T 7.22 4.53 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 74 G 8.53 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 0.00 0.00 0.00 0.00 75 Q 8.60 4.02 0.00 2.05 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.85 6.85 0.00 0.00 0.00 0.00 0.00 2.37 2.31 0.00 76 E 8.67 4.12 0.00 1.98 1.75 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 2.23 1.91 0.00 77 L 8.12 5.20 0.00 1.43 1.52 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 78 R 9.22 4.74 0.00 1.64 1.77 0.00 3.39 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.81 0.00 79 I 8.49 4.27 1.55 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 1.07 0.31 -0.31 0.00 0.00 80 I 8.50 4.40 1.91 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.62 0.99 0.00 0.00 81 R 7.39 4.80 0.00 1.87 1.70 0.00 3.05 0.00 0.00 3.35 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.63 0.00 82 E 8.89 5.25 0.00 2.11 1.85 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 2.59 2.38 0.00 83 A 8.95 4.78 1.25 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 0.00 0.00 84 L 8.74 5.04 0.00 1.53 1.64 0.94 0.87 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 85 V 8.73 4.31 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 1.00 0.00 0.00 86 P 0.00 4.75 0.00 1.97 1.99 0.00 3.73 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.14 0.00 87 I 8.42 4.35 1.63 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.55 -0.15 0.00 0.00 88 T 8.50 4.57 4.21 0.00 0.00 0.00 0.00 0.00 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 89 F 8.79 5.31 0.00 2.94 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 90 V 8.80 4.77 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 0.74 0.00 0.00 1.00 0.00 0.00 91 L 8.64 5.16 0.00 1.47 1.34 1.08 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 92 V 8.93 5.11 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 0.86 0.00 0.00 1.00 0.00 0.00 93 A 8.87 4.94 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 94 R 8.42 4.63 0.00 1.52 1.82 0.00 3.35 0.00 0.00 3.30 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.07 0.00 95 P 0.00 4.29 0.00 2.04 2.04 0.00 3.63 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 96 G 8.98 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 0.00 0.00 0.00 97 V 7.20 3.94 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 0.84 0.00 0.00 0.99 0.00 0.00 98 E 9.06 4.79 0.00 2.03 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 2.41 2.40 0.00 99 L 8.75 4.07 0.00 1.80 1.79 1.09 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 100 S 8.12 4.22 0.00 3.99 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 0.00 101 D 8.08 4.56 0.00 2.87 2.78 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 0.00 102 I 7.74 4.32 2.08 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 1.26 0.75 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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 0.00 112 W 8.06 3.93 0.00 2.77 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 0.00 113 A 7.85 3.87 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 Q 7.59 4.34 0.00 2.02 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.72 0.00 0.00 0.00 0.00 0.00 2.28 2.50 0.00 115 C 7.13 4.80 0.00 2.47 2.60 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 0.00 116 R 7.81 3.47 0.00 1.75 1.81 0.00 2.37 0.00 0.00 2.78 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.48 0.00 117 L 8.28 3.88 0.00 1.79 1.71 0.94 0.92 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 0.00 118 W 8.10 3.95 0.00 3.48 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 0.00 119 V 7.88 3.74 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 0.92 0.00 0.00 1.00 0.00 0.00 120 D 8.07 4.43 0.00 2.61 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 0.00 121 E 7.62 3.86 0.00 1.77 1.71 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 1.89 1.72 0.00 122 H 7.64 4.48 0.00 1.67 2.62 0.00 5.65 0.00 0.00 0.00 0.00 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 L 7.90 4.88 0.00 1.72 1.66 1.23 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 124 P 0.00 4.32 0.00 2.16 2.31 0.00 3.72 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 1.97 1.95 0.00 125 N 8.02 4.73 0.00 2.76 2.91 0.00 0.00 6.90 7.35 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 0.00 126 A 7.86 4.58 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 0.00 127 D 9.26 4.97 0.00 2.53 2.53 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 0.00 136 A 7.75 4.14 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 0.00 137 S 8.18 4.30 0.00 4.13 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 0.00 138 A 8.15 4.22 1.42 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 0.00 0.00 *140 G 7.97 4.55 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 0.00 141 L 7.83 3.98 0.00 1.86 1.78 1.09 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 142 L 7.80 4.27 0.00 1.64 1.71 0.94 0.87 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 0.00 143 E 7.48 4.43 0.00 1.96 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 2.25 2.28 0.00 144 D 8.56 4.34 0.00 2.66 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 0.00 145 D 8.79 4.28 0.00 2.82 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 0.00 146 A 7.54 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 P 0.00 4.71 0.00 2.24 2.14 0.00 3.43 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 1.97 0.00 148 Y 7.07 4.90 0.00 3.34 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 0.00 149 E 9.16 4.84 0.00 1.90 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 2.25 2.28 0.00 150 A 8.18 5.19 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 0.00 151 A 9.17 5.67 1.33 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 0.00 0.00 152 I 8.42 5.09 1.96 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 1.43 0.83 0.87 0.00 0.00 153 C 8.91 5.01 0.00 3.02 3.12 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 0.00 0.00 0.00 154 A 8.35 4.03 0.35 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 0.00 155 P 0.00 4.27 0.00 2.07 2.06 0.00 3.39 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.09 0.00 156 L 7.75 3.79 0.00 1.57 1.48 0.91 0.80 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 0.00 157 I 7.57 3.68 2.01 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 1.58 1.18 0.95 0.00 0.00 158 A 7.39 3.93 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 A 7.99 4.04 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 0.00 160 E 7.66 4.45 0.00 1.88 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 2.26 2.46 0.00 161 Q 7.61 4.49 0.00 2.16 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.06 6.79 0.00 0.00 0.00 0.00 0.00 2.45 2.47 0.00 162 P 0.00 4.25 0.00 2.04 2.11 0.00 3.68 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00 163 G 8.12 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 0.00 164 L 7.67 4.91 0.00 1.78 1.61 0.95 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 165 N 9.07 4.96 0.00 2.79 2.80 0.00 0.00 6.43 7.73 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 0.00 166 V 8.37 4.23 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 0.82 0.00 0.00 0.92 0.00 0.00 167 L 9.09 4.47 0.00 1.70 1.78 1.05 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 0.00 168 A 7.69 4.70 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 E 8.76 4.56 0.00 1.94 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 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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 0.73 0.00 0.00 0.91 0.00 0.00 179 T 8.68 4.54 4.19 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 0.27 0.00 0.00 180 R 8.54 4.85 0.00 1.81 1.69 0.00 3.04 0.00 0.00 3.16 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 181 F 9.41 5.44 0.00 2.96 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 0.00 182 I 8.84 5.00 1.71 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 1.10 0.65 0.79 0.00 0.00 183 L 8.77 4.80 0.00 1.67 1.49 0.81 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 184 V 8.74 4.83 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 0.91 0.00 0.00 0.89 0.00 0.00 185 S 9.09 5.10 0.00 3.74 3.75 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 0.00 186 R 8.47 4.43 0.00 1.71 1.88 0.00 3.22 0.00 0.00 3.36 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 187 P 0.00 4.55 0.00 2.08 2.05 0.00 3.69 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.13 0.00 188 G 8.03 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 0.00 0.00 0.00 189 A 8.56 4.27 1.28 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 0.00 0.00 0.00 190 L 8.34 4.20 0.00 1.72 1.74 0.92 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 191 P 0.00 4.57 0.00 2.26 2.14 0.00 3.90 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.11 0.00 192 E 8.55 4.01 0.00 1.96 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 0.00 2.28 2.28 0.00 193 R 8.24 4.18 0.00 1.88 1.29 0.00 3.10 0.00 0.00 3.16 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.54 0.00 194 T 9.07 4.42 4.24 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 4.17 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 0.00 246 I 8.79 5.20 1.98 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 1.29 0.89 0.78 0.00 0.00 247 D 9.08 5.39 0.00 2.53 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 0.00 248 A 9.09 4.85 0.69 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 0.00 249 D 8.90 4.50 0.00 2.56 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 G 7.60 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 0.00 0.00 0.00 0.00 251 H 9.42 4.86 0.00 3.29 3.24 0.00 5.81 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 252 A 8.61 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 253 T 8.03 4.05 4.25 0.00 0.00 0.00 0.00 0.00 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2.00 2.00 0.00 270 A 7.82 4.45 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 0.00 271 T 7.67 4.18 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 1.38 0.00 0.00 272 R 9.04 4.66 0.00 1.72 1.83 0.00 3.06 0.00 0.00 2.96 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.67 0.00 273 F 8.91 4.88 0.00 3.03 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 0.00 274 L 8.43 4.55 0.00 1.54 1.50 0.97 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 275 G 6.10 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 0.00 0.00 0.00 276 S 8.09 5.28 0.00 3.65 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 0.00 277 Y 8.05 4.90 0.00 3.02 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 0.00 278 A 8.68 4.71 1.30 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 0.00 0.00 0.00 279 R 8.87 4.15 0.00 1.88 2.01 0.00 3.10 0.00 0.00 3.29 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 280 A 9.38 4.02 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 0.00 281 D 8.05 4.53 0.00 2.78 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 0.00 282 K 7.94 3.79 0.00 1.96 1.94 0.00 1.72 0.00 0.00 1.75 0.00 0.00 3.05 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.52 1.51 7.81 283 Q 8.34 4.29 0.00 2.08 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.22 6.86 0.00 0.00 0.00 0.00 0.00 2.29 2.20 0.00 284 P 0.00 4.74 0.00 1.92 2.01 0.00 3.65 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.09 0.00 285 A 8.37 4.06 1.22 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 0.00 0.00 0.00 286 V 8.29 3.90 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 0.78 0.00 0.00 0.93 0.00 0.00 287 V 8.37 3.94 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 0.95 0.00 0.00 288 A 8.35 4.27 1.28 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 0.00 0.00 0.00 289 P 0.00 4.14 0.00 1.72 1.77 0.00 3.71 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.05 0.00 290 H 8.96 4.29 0.00 3.29 3.37 0.00 5.66 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 291 T 7.52 4.76 4.59 0.00 0.00 0.00 0.00 0.00 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 0.00 292 S 7.88 4.46 0.00 4.12 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 0.00 293 D 8.81 4.46 0.00 2.81 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 0.00 294 A 8.05 4.02 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 0.00 295 A 7.99 3.92 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 296 F 8.50 3.84 0.00 3.35 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 0.00 297 A 8.22 4.15 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 0.00 298 S 8.46 4.11 0.00 4.01 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 0.00 299 A 8.14 4.08 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 0.00 300 H 8.50 4.14 0.00 3.46 3.53 0.00 5.79 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 301 A 8.26 4.01 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 0.00 302 W 8.51 4.14 0.00 3.35 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 0.00 303 V 8.07 3.20 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 0.90 0.00 0.00 1.06 0.00 0.00 304 D 8.34 4.22 0.00 2.83 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 0.00 305 S 8.03 4.05 0.00 4.06 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 0.00 306 I 6.93 3.49 1.66 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 -0.12 0.69 0.00 0.00 307 L 7.62 4.04 0.00 1.65 1.67 0.86 0.75 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 0.00 308 K 8.09 4.32 0.00 1.82 1.83 0.00 1.96 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.40 7.81 309 G 7.91 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.