NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 32 N 4.7400 8.4249 118.2224 51.9608 39.4462 173.6764 33 L 4.8522 7.7727 118.7483 52.6879 44.5987 174.2995 34 I 4.5164 8.4484 122.7636 59.2421 40.0525 175.2722 35 G 4.0244 8.8211 114.9285 46.2660 0.0000 173.7450 36 F 4.6794 9.0716 126.5870 61.2395 39.9021 175.9647 37 N 4.5088 8.1982 118.2855 51.5893 37.2246 173.8203 38 S 4.6061 7.4851 116.2249 55.4630 67.3413 174.8572 39 N 4.1851 8.6632 120.6990 57.0157 38.6354 176.5823 40 E 3.9516 8.1488 120.1692 59.2322 29.9522 178.8176 41 G 3.9336 8.3366 107.4214 47.3271 0.0000 175.6225 42 E 4.0860 8.5030 121.1569 59.0303 29.4689 179.1307 43 K 3.8077 8.0885 119.7075 59.5941 31.9688 178.8444 44 L 3.4750 7.4988 118.2329 57.1205 41.6191 179.0120 45 L 4.3042 7.6075 119.1905 58.2507 41.9162 179.0225 46 L 4.1013 8.0176 118.0786 57.1980 41.6160 178.5566 47 T 4.2726 7.6085 107.1504 60.7487 69.7027 174.9484 48 S 4.3117 7.2395 117.0922 58.6467 62.9463 173.6749 49 R 4.6681 8.7683 124.8984 56.1529 30.7581 177.2123 50 S 4.7703 8.1725 114.9006 56.7982 63.5430 174.5511 51 R 5.0919 7.7839 113.8861 54.9624 31.0508 177.2974 52 E 4.0871 8.4824 121.6129 60.5244 29.1816 178.6764 53 D 4.3066 8.0635 117.1523 56.1776 40.9750 178.1213 54 F 3.9223 7.9874 121.6304 61.2419 39.0147 177.0855 55 F 3.8786 7.3833 115.7852 60.0094 38.9012 175.5965 56 P 4.4267 0.0000 0.0000 65.9989 31.1798 178.0004 57 L 4.0723 8.0500 118.9935 57.0052 41.3952 180.4217 58 S 3.8838 7.4630 115.3587 57.9013 62.8382 175.1814 *60 Q 4.2331 8.0118 120.0122 56.0000 30.5348 175.6596 61 F 4.5489 7.7556 120.9300 58.8914 39.7608 174.5394 62 V 4.4976 8.0970 118.9740 59.9131 35.6651 174.6400 63 T 4.4698 8.1227 118.2642 61.9762 69.4983 175.2592 64 Q 4.3982 8.5885 124.9600 56.6088 28.9149 177.4316 65 V 3.8445 8.9173 121.3018 63.5454 32.2942 175.1390 66 N 4.9572 7.6379 116.7028 51.2556 40.1536 174.7812 67 Q 4.2290 8.6596 115.9889 57.6802 28.4190 176.9884 68 A 4.7250 8.7275 120.2209 52.2391 20.0748 176.5975 69 Y 4.7576 8.1422 113.8858 58.0790 38.1447 176.9609 70 C 4.1771 8.2880 119.0393 61.7432 29.3437 176.0643 71 G 3.4754 7.9344 107.5695 47.2820 0.0000 175.7568 72 V 2.9431 7.3890 119.8484 65.4190 31.3684 177.6672 73 A 3.9686 7.7786 119.3180 55.3830 18.4877 179.4927 74 S 4.1618 8.0183 113.4023 61.7123 62.8278 176.9855 75 I 3.4909 7.5829 122.7414 63.9118 36.9651 179.8015 76 I 3.7961 7.3560 114.8645 60.6934 37.4613 178.2695 *78 V 3.3017 7.7934 121.2760 63.8760 33.5092 177.0775 79 L 3.7705 7.7770 119.8261 57.7083 41.8333 179.2457 80 N 4.4459 8.2674 116.2379 56.3980 38.6798 177.6202 81 S 4.1088 7.7556 112.9587 61.3829 62.9305 175.3017 82 L 4.2018 7.7585 118.2757 55.0754 41.6355 177.5361 83 G 3.9480 7.9285 106.4881 46.1177 0.0000 173.9817 84 I 3.8001 7.5184 120.0727 60.7407 37.5073 175.7844 85 N 4.1614 9.0107 121.6181 54.0859 38.5863 174.5430 86 A 3.4341 8.1216 125.7867 49.5539 20.2772 174.3546 87 P 4.0829 0.0000 0.0000 65.5828 31.9794 177.6446 *92 Y 4.9963 7.5492 114.7103 57.0675 40.0551 175.4576 93 S 4.4481 8.2534 114.4972 58.5170 62.9557 172.8061 94 P 4.3955 0.0000 0.0000 63.6259 31.7644 176.0748 95 Y 4.3626 7.4229 117.6545 58.0705 38.4047 175.2814 96 R 4.7877 8.4810 121.4757 54.4080 33.5257 175.3409 97 V 4.5641 8.0246 120.2624 59.8814 34.4298 174.4890 98 F 4.3065 8.7675 121.0182 57.7157 39.5257 175.4278 99 T 4.9072 8.2828 113.9754 59.3068 73.1054 175.0510 100 Q 4.2144 8.7800 120.1722 59.2979 28.8099 178.5015 101 D 4.7075 8.3165 118.9918 56.2325 41.3650 177.1512 102 N 4.8748 8.3023 115.7840 52.8846 37.7520 176.5094 103 F 4.3351 8.1301 123.5566 61.3333 39.5976 175.2713 104 F 4.6251 8.1009 115.3942 57.6098 38.8050 176.1984 105 S 4.8552 8.0217 114.7204 58.3012 63.0319 173.4151 106 N 5.0762 7.8847 116.9727 50.8518 40.4671 175.1862 107 E 4.0001 8.6815 118.7915 59.3827 29.3050 179.7522 108 K 3.9188 7.9040 117.3653 59.6910 32.5821 179.0823 109 T 3.8975 7.9567 115.8863 66.6219 67.6886 177.0399 110 K 4.1730 8.0606 119.7663 59.3953 31.8048 179.1980 111 A 4.1781 8.0143 120.1759 54.4497 18.2478 179.7434 112 V 3.6975 7.4635 116.2116 64.5945 32.1655 175.9956 113 I 4.3756 6.7981 115.8996 58.2323 41.4974 174.4503 114 A 4.0317 8.5063 129.4028 51.4232 19.9279 176.5315 115 P 3.2267 0.0000 0.0000 65.5787 31.1597 178.6189 116 E 3.8737 8.0195 117.3004 59.2292 29.3901 179.0100 117 V 3.6352 7.4863 117.7835 65.9199 31.6782 177.9430 118 V 3.9497 7.9689 119.1296 65.5450 31.1660 177.8651 119 A 4.2009 8.2445 119.1203 54.5882 18.1684 179.3076 120 R 4.2913 7.3772 114.8829 57.9165 30.7990 177.3674 121 Q 4.5702 7.9490 112.0068 54.8164 30.9864 176.3327 122 G 3.7916 8.0397 111.8161 47.3576 0.0000 177.0622 *124 T 4.0607 8.2613 116.6372 60.6212 70.8175 173.4875 125 L 3.8572 8.1932 121.9022 58.6140 41.9702 178.7004 126 D 4.3619 8.0183 118.1354 57.3785 40.7503 178.4709 127 E 3.9881 8.1980 119.1648 59.0644 29.4266 178.8578 128 L 4.0048 8.3488 121.0635 58.2429 42.0680 179.2937 129 G 3.6238 7.9963 105.3089 48.0924 0.0000 175.8495 130 R 3.9824 8.1492 120.8864 58.7692 29.7974 179.2478 131 L 4.1191 8.2051 118.5601 57.7360 41.9222 179.2757 132 I 3.9576 7.9028 119.5872 64.4903 37.1429 178.4415 133 A 4.3409 8.3009 121.4777 54.7245 17.9197 179.5095 134 S 4.1459 7.7570 111.5283 60.7188 63.0418 174.5894 135 Y 4.3497 7.7973 119.1156 57.6207 37.7453 176.2786 136 G 3.9585 8.3060 107.9015 45.5980 0.0000 174.0870 137 V 4.2807 7.4478 118.1593 60.0457 33.4553 175.5416 138 K 4.4163 8.7152 124.8882 56.3141 33.1787 176.0235 139 V 5.0648 8.3964 125.9868 59.7998 34.7612 174.6228 140 K 4.5349 9.0505 124.1552 54.6904 34.9298 174.7457 141 V 4.0482 8.4162 127.8634 62.0396 32.7366 174.9843 142 N 4.6156 8.5458 125.8221 51.1898 40.4431 173.6418 143 H 4.3809 8.4336 121.1278 55.1236 29.9049 176.8954 144 A 4.0003 8.8396 127.1709 55.3360 18.2341 180.1532 145 S 4.2884 7.8801 109.1413 60.7627 63.0896 174.7371 146 D 4.8721 8.1565 120.1901 54.2039 41.0007 176.0892 147 T 4.5590 7.8306 113.8258 60.7835 69.6840 172.1978 148 N 4.8024 8.4255 116.2335 50.7047 41.5908 174.7224 149 I 2.5460 6.9508 119.7242 63.6873 37.8665 177.6267 150 E 3.8579 7.7962 118.9924 59.5280 29.3160 178.9285 151 D 4.3803 8.6686 119.3003 57.0100 40.8744 178.4472 152 F 4.1418 8.4100 121.5427 61.3227 39.3967 177.0250 153 R 3.4771 8.0226 118.2294 59.1743 29.8701 178.3552 154 K 3.7987 7.8862 119.1030 59.6900 32.2488 178.8721 155 Q 3.9741 8.3150 118.7019 58.9140 28.6008 178.9164 156 V 3.6785 7.7759 119.1171 65.8518 31.2940 177.8757 157 A 3.9168 7.6387 119.5495 55.0751 18.3881 179.2100 158 E 4.0106 8.0313 116.9526 59.7880 29.6501 179.3648 159 N 4.3960 8.1399 116.4155 56.1523 38.7033 176.8884 160 L 4.2258 8.2033 118.7085 56.0651 41.4866 178.5892 161 K 4.2338 7.7380 118.1900 56.7582 32.9701 176.9635 162 Q 4.2824 6.9962 117.3471 54.6078 28.6171 175.1634 163 D 4.3802 8.4732 120.6352 55.3206 41.7911 176.6010 164 G 3.9357 8.6295 113.7834 46.8836 0.0000 173.5819 165 N 5.0235 6.8831 115.4946 50.9554 38.8929 174.3633 166 F 4.9107 9.2549 122.0774 55.7156 41.7537 174.5770 167 V 5.1184 8.4425 119.3676 61.4568 34.8906 173.9384 168 I 4.9173 8.8135 128.1255 59.6588 40.1274 174.9913 169 V 4.8997 8.7444 119.8045 59.6691 34.7605 174.2930 170 N 5.5507 9.2525 122.6154 52.0392 41.5387 172.7287 171 Y 5.1195 8.5054 123.3565 55.4475 42.3378 173.6797 172 L 4.4180 8.7041 124.0193 54.6363 42.8020 177.5122 173 R 4.1533 8.9830 127.0208 59.3128 30.7646 179.4627 174 K 4.3571 8.2034 117.1728 59.2894 32.6106 178.4328 175 E 4.1631 8.0254 117.4815 57.8249 29.4839 177.2921 176 I 4.2335 7.9999 110.5925 60.4097 38.0699 176.0664 177 G 3.8882 8.2817 108.8338 45.8270 0.0000 173.1674 178 Q 4.6297 8.0420 118.3915 53.8101 31.4290 174.1131 179 E 4.6319 9.3401 121.7168 56.1427 31.2792 177.1389 *180 R 4.1574 9.8600 124.6408 56.7508 28.5418 171.8195 181 G 3.8591 8.1564 110.8633 44.7453 0.0000 171.7880 182 G 3.8800 8.4321 106.4708 46.5743 0.0000 172.8479 183 H 5.0985 9.0130 123.6293 54.1894 34.1342 171.9274 184 I 5.0430 7.3476 121.0381 59.8260 40.5509 174.9744 185 S 5.2142 8.6845 120.4415 57.6322 67.8088 172.5853 186 P 4.8607 0.0000 0.0000 62.6920 32.0261 175.8492 187 L 4.6610 8.5776 122.2967 54.0046 42.4034 176.4419 188 A 4.6566 8.5582 123.8604 53.1541 21.1699 176.4399 189 A 4.7791 7.3506 113.9826 51.5480 22.5813 174.6844 190 Y 4.9772 8.9620 120.2983 55.7801 42.4761 173.6633 191 N 4.4614 8.6775 125.8294 51.7579 39.6787 175.2240 192 E 3.5456 8.3621 126.7483 59.4527 29.9693 179.5133 193 Q 3.9044 7.9363 116.5081 58.3966 28.7750 177.2292 194 T 4.1592 7.6521 104.8108 60.3306 70.1641 173.3707 195 D 4.2904 7.1672 120.2065 54.8407 40.2517 172.5580 196 R 5.3160 7.3891 116.3506 54.5629 34.7039 176.1658 197 F 5.4168 9.4878 120.9268 55.7900 42.2969 174.4249 198 L 3.9575 8.5095 125.2297 53.9137 42.7014 174.7782 199 I 4.3451 7.9954 132.1754 60.7016 40.2261 174.6301 *201 D 4.7268 8.5897 126.8290 55.4268 41.6887 177.2208 202 V 3.8994 8.8410 119.4713 63.0382 32.6539 176.8093 203 S 4.2216 8.4631 119.6881 57.3067 61.1972 175.5461 204 R 3.9674 7.1149 119.7757 58.8268 30.5804 178.4491 205 Y 4.2511 6.9319 114.7449 58.4642 38.4782 176.0874 206 K 4.2436 7.6550 120.3014 57.2508 33.9879 175.5686 207 Y 4.9776 7.2466 113.2680 55.4069 41.6519 173.1622 208 P 4.7766 0.0000 0.0000 61.1488 33.1136 173.9006 209 P 4.8116 0.0000 0.0000 62.4645 32.3604 175.9566 210 V 4.9752 7.9831 121.1866 60.9743 35.9337 174.0078 211 W 5.1313 9.3995 127.1921 55.7320 30.4403 175.5990 212 V 4.8000 8.9223 125.4055 59.2929 33.8648 175.7497 213 K 4.5932 8.7673 123.2854 56.8214 32.9257 177.8160 214 T 4.3382 9.1193 120.7473 67.4882 68.4463 176.9851 215 T 4.1329 8.0612 110.9333 64.9734 68.7939 176.2049 216 D 4.4000 8.1261 121.2676 56.9444 40.8072 178.2605 217 L 3.8368 7.9804 119.9906 57.6442 42.1480 178.4171 218 W 4.0590 8.4149 127.7664 60.4793 30.7604 177.4501 219 K 3.9419 7.9781 117.7349 59.2493 31.7384 178.1313 220 A 4.1868 7.6851 119.5013 52.2988 18.8630 177.0231 *222 N 4.3594 8.1062 116.6753 55.5074 39.1009 173.8681 223 T 4.6672 7.4448 107.3198 59.6886 73.0423 173.5378 224 V 4.4538 8.1614 123.1000 61.9507 32.7239 174.7016 225 D 4.6181 8.9365 129.2290 53.5449 41.4087 177.2644 226 S 4.0852 8.9066 121.5173 61.2586 63.3456 175.9305 227 V 3.7195 8.2671 120.8730 65.2459 31.3207 176.8343 228 S 4.4296 7.9921 111.9793 57.8637 63.8437 173.9805 229 Q 3.5105 8.2587 118.6083 56.7196 26.7344 172.9848 230 K 4.8484 7.7429 115.3352 54.3202 36.6871 176.0965 231 T 4.5479 8.3145 111.6733 61.9692 69.9385 175.3234 232 R 4.1560 8.3894 121.3911 57.3033 32.8120 175.7982 233 G 3.8653 6.6993 106.9230 46.6889 0.0000 171.1252 234 F 5.3538 7.7565 116.6471 55.4078 42.2105 174.1064 235 V 4.6800 8.8426 119.4537 61.1649 34.7165 174.1901 236 F 5.6772 8.9280 126.4670 56.5906 41.0296 174.9886 237 V 5.1207 9.1866 122.8920 61.3047 34.7519 174.4161 238 S 5.2335 9.1282 121.1029 56.5297 67.2707 174.5006 239 K 4.2033 8.6079 118.4840 56.8825 31.8353 177.2746 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 32 N 8.42 4.74 0.00 2.87 3.04 0.00 0.00 5.93 6.90 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 33 L 7.77 4.85 0.00 1.63 1.63 0.84 0.48 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 34 I 8.45 4.52 2.05 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.75 0.99 0.00 0.00 35 G 8.82 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 36 F 9.07 4.68 0.00 3.06 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 37 N 8.20 4.51 0.00 2.68 2.76 0.00 0.00 6.76 7.63 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 38 S 7.49 4.61 0.00 4.06 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 39 N 8.66 4.19 0.00 2.83 2.84 0.00 0.00 6.52 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 E 8.15 3.95 0.00 2.08 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 2.31 2.32 0.00 41 G 8.34 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 0.00 0.00 0.00 42 E 8.50 4.09 0.00 2.01 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 2.02 2.37 0.00 43 K 8.09 3.81 0.00 1.86 1.85 0.00 1.56 0.00 0.00 1.54 0.00 0.00 2.83 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.30 1.40 7.81 44 L 7.50 3.48 0.00 0.27 0.13 0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 45 L 7.61 4.30 0.00 2.17 1.93 0.55 0.08 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 46 L 8.02 4.10 0.00 1.73 1.71 0.90 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 47 T 7.61 4.27 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 1.12 0.00 0.00 48 S 7.24 4.31 0.00 4.01 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 49 R 8.77 4.67 0.00 1.98 1.90 0.00 3.33 0.00 0.00 3.24 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.69 0.00 50 S 8.17 4.77 0.00 4.17 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 51 R 7.78 5.09 0.00 1.98 2.14 0.00 3.21 0.00 0.00 3.62 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.86 0.00 52 E 8.48 4.09 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.42 0.00 53 D 8.06 4.31 0.00 2.87 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 54 F 7.99 3.92 0.00 2.94 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 55 F 7.38 3.88 0.00 2.94 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 56 P 0.00 4.43 0.00 2.38 2.32 0.00 4.07 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.27 0.00 57 L 8.05 4.07 0.00 1.57 1.53 0.99 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 58 S 7.46 3.88 0.00 3.69 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 *60 Q 8.01 4.23 0.00 2.04 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.90 0.00 0.00 0.00 0.00 0.00 2.42 2.23 0.00 61 F 7.76 4.55 0.00 2.88 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 62 V 8.10 4.50 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 0.87 0.00 0.00 0.97 0.00 0.00 63 T 8.12 4.47 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 1.39 0.00 0.00 64 Q 8.59 4.40 0.00 2.33 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.02 0.00 0.00 0.00 0.00 0.00 2.70 2.70 0.00 65 V 8.92 3.84 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 0.64 0.00 0.00 0.90 0.00 0.00 66 N 7.64 4.96 0.00 2.82 2.77 0.00 0.00 6.30 6.99 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 67 Q 8.66 4.23 0.00 2.07 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.91 0.00 0.00 0.00 0.00 0.00 2.35 2.28 0.00 68 A 8.73 4.73 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 Y 8.14 4.76 0.00 3.16 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 70 C 8.29 4.18 0.00 3.22 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 G 7.93 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 V 7.39 2.94 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 0.67 0.00 0.00 0.26 0.00 0.00 73 A 7.78 3.97 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 74 S 8.02 4.16 0.00 3.94 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 75 I 7.58 3.49 1.27 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.26 4.06 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 125 L 8.19 3.86 0.00 1.67 1.60 0.80 0.78 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 0.00 126 D 8.02 4.36 0.00 2.74 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 E 8.20 3.99 0.00 2.27 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 0.00 2.36 2.33 0.00 128 L 8.35 4.00 0.00 1.74 1.94 0.84 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 129 G 8.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 R 8.15 3.98 0.00 2.02 2.01 0.00 3.15 0.00 0.00 3.17 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.82 0.00 131 L 8.21 4.12 0.00 1.84 2.03 1.08 0.95 0.00 0.00 0.00 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0.00 148 N 8.43 4.80 0.00 2.78 2.84 0.00 0.00 5.62 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 0.00 149 I 6.95 2.55 0.56 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 1.36 0.60 0.00 0.00 150 E 7.80 3.86 0.00 2.18 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 2.34 2.39 0.00 151 D 8.67 4.38 0.00 2.73 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 0.00 152 F 8.41 4.14 0.00 3.19 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 0.00 153 R 8.02 3.48 0.00 1.95 1.95 0.00 3.11 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.36 0.00 154 K 7.89 3.80 0.00 1.89 1.74 0.00 1.66 0.00 0.00 1.63 0.00 0.00 3.04 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.39 1.43 7.81 155 Q 8.32 3.97 0.00 2.42 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.60 0.00 0.00 0.00 0.00 0.00 2.46 2.49 0.00 156 V 7.78 3.68 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 0.88 0.00 0.00 0.50 0.00 0.00 157 A 7.64 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 E 8.03 4.01 0.00 2.23 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 2.40 0.00 159 N 8.14 4.40 0.00 2.73 2.88 0.00 0.00 7.12 6.31 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 0.00 160 L 8.20 4.23 0.00 1.88 1.89 1.15 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 161 K 7.74 4.23 0.00 1.87 1.85 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.62 1.69 7.81 162 Q 7.00 4.28 0.00 2.09 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.82 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 163 D 8.47 4.38 0.00 2.65 2.51 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 0.00 164 G 8.63 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 0.00 0.00 0.00 165 N 6.88 5.02 0.00 2.37 2.76 0.00 0.00 6.84 7.33 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 0.00 166 F 9.25 4.91 0.00 3.02 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 0.00 167 V 8.44 5.12 2.20 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 1.19 0.00 0.00 1.33 0.00 0.00 168 I 8.81 4.92 1.88 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.73 0.95 0.00 0.00 169 V 8.74 4.90 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 0.64 0.00 0.00 1.04 0.00 0.00 170 N 9.25 5.55 0.00 2.72 2.73 0.00 0.00 6.81 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 0.00 171 Y 8.51 5.12 0.00 3.01 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 0.00 172 L 8.70 4.42 0.00 1.77 1.59 0.93 0.99 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 0.00 173 R 8.98 4.15 0.00 1.89 2.02 0.00 3.32 0.00 0.00 3.23 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.57 0.00 174 K 8.20 4.36 0.00 1.95 2.09 0.00 1.67 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.50 1.44 7.81 175 E 8.03 4.16 0.00 2.12 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 2.34 2.37 0.00 176 I 8.00 4.23 1.85 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.62 0.92 0.00 0.00 177 G 8.28 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178 Q 8.04 4.63 0.00 2.12 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.72 0.00 0.00 0.00 0.00 0.00 1.65 2.04 0.00 179 E 9.34 4.63 0.00 2.07 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 2.31 2.32 0.00 *180 R 9.86 4.16 0.00 1.90 2.09 0.00 3.32 0.00 0.00 3.23 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 1.01 0.00 181 G 8.16 3.86 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 0.00 0.00 0.00 182 G 8.43 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 0.00 183 H 9.01 5.10 0.00 2.87 2.20 0.00 5.73 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 184 I 7.35 5.04 1.74 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.66 0.84 0.00 0.00 185 S 8.68 5.21 0.00 3.94 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 186 P 0.00 4.86 0.00 1.88 1.98 0.00 3.66 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.07 0.00 187 L 8.58 4.66 0.00 1.55 1.62 0.65 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 188 A 8.56 4.66 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 0.00 189 A 7.35 4.78 1.21 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 0.00 0.00 0.00 190 Y 8.96 4.98 0.00 2.69 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 191 N 8.68 4.46 0.00 2.02 2.08 0.00 0.00 6.86 7.60 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 0.00 192 E 8.36 3.55 0.00 1.96 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 2.42 2.48 0.00 193 Q 7.94 3.90 0.00 2.01 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.83 0.00 0.00 0.00 0.00 0.00 2.26 2.22 0.00 194 T 7.65 4.16 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 1.01 0.00 0.00 195 D 7.17 4.29 0.00 2.95 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 0.00 196 R 7.39 5.32 0.00 1.79 2.07 0.00 3.02 0.00 0.00 3.26 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.76 0.00 197 F 9.49 5.42 0.00 3.08 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 0.00 198 L 8.51 3.96 0.00 0.27 0.64 -0.25 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 199 I 8.00 4.35 1.77 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 1.16 0.96 0.00 0.00 *201 D 8.59 4.73 0.00 2.82 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 202 V 8.84 3.90 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 0.80 0.00 0.00 0.99 0.00 0.00 203 S 8.46 4.22 0.00 3.80 3.30 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 0.00 204 R 7.11 3.97 0.00 1.60 1.79 0.00 2.37 0.00 0.00 2.25 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.36 0.00 205 Y 6.93 4.25 0.00 3.05 3.10 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 0.00 206 K 7.66 4.24 0.00 1.69 1.55 0.00 1.69 0.00 0.00 1.50 0.00 0.00 2.69 0.00 0.00 2.79 0.00 0.00 0.00 0.00 0.30 0.94 7.81 207 Y 7.25 4.98 0.00 3.08 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 208 P 0.00 4.78 0.00 2.34 2.20 0.00 4.02 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 209 P 0.00 4.81 0.00 1.91 1.85 0.00 4.09 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.16 0.00 210 V 7.98 4.98 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 1.20 0.00 0.00 1.01 0.00 0.00 211 W 9.40 5.13 0.00 3.30 3.09 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 0.00 212 V 8.92 4.80 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 1.01 0.00 0.00 0.94 0.00 0.00 213 K 8.77 4.59 0.00 2.04 1.87 0.00 1.75 0.00 0.00 2.09 0.00 0.00 2.92 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.58 1.46 7.81 214 T 9.12 4.34 4.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 215 T 8.06 4.13 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 216 D 8.13 4.40 0.00 2.89 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 0.00 217 L 7.98 3.84 0.00 1.62 1.79 0.49 0.85 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 0.00 218 W 8.41 4.06 0.00 3.42 3.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 219 K 7.98 3.94 0.00 1.99 1.98 0.00 1.90 0.00 0.00 1.79 0.00 0.00 3.10 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.48 7.81 220 A 7.69 4.19 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *222 N 8.11 4.36 0.00 1.65 2.40 0.00 0.00 6.96 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 0.00 223 T 7.44 4.67 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 1.22 0.00 0.00 224 V 8.16 4.45 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 0.74 0.00 0.00 0.90 0.00 0.00 225 D 8.94 4.62 0.00 2.73 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 S 8.91 4.09 0.00 4.00 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 0.00 227 V 8.27 3.72 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 0.79 0.00 0.00 0.92 0.00 0.00 228 S 7.99 4.43 0.00 4.00 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 0.00 229 Q 8.26 3.51 0.00 2.18 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.74 0.00 0.00 0.00 0.00 0.00 2.29 2.44 0.00 230 K 7.74 4.85 0.00 1.65 1.53 0.00 1.60 0.00 0.00 1.64 0.00 0.00 2.47 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.25 1.48 7.81 231 T 8.31 4.55 4.12 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 1.14 0.00 0.00 232 R 8.39 4.16 0.00 1.70 1.99 0.00 3.19 0.00 0.00 3.18 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.66 0.00 233 G 6.70 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 0.00 234 F 7.76 5.35 0.00 3.10 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 0.00 235 V 8.84 4.68 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 1.03 0.00 0.00 0.84 0.00 0.00 236 F 8.93 5.68 0.00 3.10 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 0.00 237 V 9.19 5.12 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 1.10 0.00 0.00 1.00 0.00 0.00 238 S 9.13 5.23 0.00 3.92 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 0.00 239 K 8.61 4.20 0.00 1.82 1.81 0.00 2.06 0.00 0.00 1.79 0.00 0.00 2.86 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.50 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.