NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.3716 8.1614 121.7867 55.9450 33.7490 175.9622 3 G 3.7004 9.1960 114.2666 47.6774 0.0000 173.9292 4 T 4.0504 8.6316 116.6777 65.2713 67.7470 174.5456 5 I 3.6325 7.6275 121.0268 64.2247 37.2004 178.4063 6 V 3.3797 7.4937 118.8315 65.5879 31.3870 178.3581 7 G 3.8380 8.3156 105.9838 48.1210 0.0000 175.8564 8 T 3.2378 7.6443 112.0309 63.9190 68.5138 176.7097 9 W 4.3910 8.0638 121.9159 59.6368 29.0788 178.4772 10 I 3.7665 8.1411 119.8763 64.2747 36.5703 178.3834 11 K 3.9751 8.0329 120.0927 59.9127 32.1939 178.9494 12 T 3.7793 8.1208 116.2251 66.6065 68.3121 176.6071 13 L 3.9923 8.2686 121.2845 57.8165 41.5897 179.8338 14 R 3.9830 7.9264 118.0834 59.3388 29.7762 178.8692 15 D 4.3424 8.0541 117.8228 56.7150 40.7973 178.1500 16 L 3.9473 7.2596 118.5531 56.0185 42.1203 177.0602 17 Y 4.6429 8.0855 112.9442 57.0733 39.6534 176.8251 18 G 4.0878 8.0331 106.2240 45.5626 0.0000 174.5751 19 N 4.3595 8.6173 117.2121 55.9633 38.5045 177.4487 20 D 4.2675 8.0048 119.1348 57.3457 41.5093 178.2287 21 V 3.5261 7.7159 118.2858 65.9238 31.4686 178.0433 22 V 3.5044 7.5776 117.8505 66.1301 31.4509 177.6778 23 D 4.3807 8.4468 119.0690 57.5310 40.5895 178.8118 24 E 3.9789 8.1552 118.9631 59.4970 29.1895 179.5593 25 S 4.0321 8.0886 115.2037 61.5140 62.8450 176.7939 26 L 3.9073 8.1047 121.8868 57.6316 41.3775 179.7220 27 K 4.3292 8.4220 120.1321 58.8618 31.7860 179.3981 28 S 4.4699 8.0991 113.6813 60.7228 62.6438 176.0541 29 V 4.3227 6.9669 113.9353 60.6357 31.7977 176.3484 30 G 4.0359 8.5685 107.0890 45.3777 0.0000 173.9162 31 W 4.8334 8.2390 119.5761 55.1936 30.7890 175.3638 32 E 4.6072 8.5852 120.3351 55.1225 29.7706 176.1117 33 P 4.5030 0.0000 0.0000 65.2650 31.5142 176.6486 34 D 4.9092 7.9364 115.0193 52.6714 39.6423 176.1191 35 R 3.7960 8.1789 119.7534 57.4988 30.3524 175.7915 36 V 4.1888 8.1667 123.5138 61.2466 32.4812 174.8568 37 I 4.4479 8.1983 128.8561 59.8489 38.4792 175.9443 38 T 4.2126 8.8748 116.4468 60.4885 69.9698 173.6974 39 P 4.2567 0.0000 0.0000 66.0889 31.3546 178.0349 40 L 4.5979 7.7587 113.9373 54.5295 41.8880 176.7431 41 E 4.0398 8.0122 119.8127 56.6304 29.7689 176.0659 42 D 4.9637 8.2569 123.2761 52.5088 40.1259 174.2533 43 I 3.9829 7.8901 124.2640 60.1456 38.0715 176.3300 44 D 4.4749 8.8834 124.8429 54.5110 42.3507 176.5877 45 D 4.5044 8.8854 126.7053 57.8776 40.8941 178.7400 46 D 4.3716 8.2590 118.7802 57.1595 40.8032 178.2171 47 E 3.9535 8.4401 119.8338 59.2616 29.6349 179.0983 48 V 3.7133 7.7576 118.0796 66.0075 31.6454 178.2945 49 R 4.1106 8.3373 118.1184 59.2616 29.9432 179.2597 50 R 4.0125 8.2543 118.2696 59.0745 30.0326 179.1168 51 I 3.6114 7.5175 119.4771 64.3743 36.9942 178.5210 52 F 3.6682 8.5141 118.4942 60.1090 38.5593 177.6929 53 A 3.9678 8.1572 120.7447 54.9375 18.0805 179.6291 54 K 3.8299 7.9228 118.0378 59.5153 32.1980 179.2820 55 V 3.3179 7.5734 118.6261 65.6662 31.2327 177.8545 56 S 3.8964 7.9754 113.1627 61.2802 62.0362 175.4595 57 E 3.8421 8.0607 120.7939 59.6283 29.4385 178.9157 58 K 4.0592 8.0021 117.0791 59.0070 32.1496 178.7320 59 T 4.1994 7.8929 108.5408 61.3735 69.2787 176.0312 60 G 3.8415 8.0263 109.4174 45.5543 0.0000 173.2381 61 K 4.4741 7.1270 118.4076 54.2335 34.0324 176.6382 62 N 4.4630 8.4148 120.3815 53.4406 40.7678 176.4772 63 V 3.6642 8.4674 127.1215 65.2622 31.4295 178.4127 64 N 4.6312 8.9745 117.3080 55.9633 38.2829 177.0228 65 E 4.0426 8.1000 120.5865 59.1501 29.8232 178.7919 66 I 3.7441 7.7066 119.9265 64.2363 37.1076 178.3242 67 W 4.3317 8.3264 119.8028 59.8376 28.9002 178.5209 68 R 4.2154 8.3705 118.5354 59.7009 29.5918 178.5111 69 E 4.0258 8.5420 118.5213 59.3938 29.4251 179.5228 70 V 3.7386 8.6355 118.9319 65.7651 31.4389 178.3804 71 G 3.6468 8.7063 105.8970 47.8797 0.0000 175.9402 72 R 4.0948 7.9853 120.7051 59.1022 30.1052 178.9720 73 Q 4.0264 8.2171 119.2515 58.7903 29.0776 177.3403 74 N 4.2918 8.7207 119.6303 55.6156 38.8108 176.8639 75 I 4.0213 7.7098 121.1822 64.2224 36.8927 177.9775 76 K 3.7427 7.9658 120.5494 59.7611 32.1624 179.0544 77 T 3.9923 7.5367 116.8395 66.0206 68.2272 176.5007 78 F 4.8233 8.3512 120.4394 60.7331 38.7946 177.8463 79 S 3.2000 7.7035 112.4706 60.6316 62.3271 175.7238 80 E 4.3612 7.9397 122.0698 58.1818 29.3162 178.1940 81 W 4.6255 8.4704 117.5357 57.3872 31.1171 176.9070 82 F 5.2008 9.6136 117.4003 55.3999 39.0717 174.6192 83 P 4.6900 0.0000 0.0000 66.0340 31.3302 178.5379 84 S 4.2640 8.3022 111.6615 61.4852 62.8376 175.5791 85 Y 4.2221 8.1703 119.3165 59.9013 37.7824 176.8239 86 F 4.8863 8.4916 117.4634 57.2458 39.6831 175.1482 87 A 3.9644 8.0964 120.9468 53.5528 18.6647 177.9804 88 G 4.1209 8.7422 113.6693 47.2874 0.0000 171.8479 89 R 4.8987 8.0502 114.9460 54.1384 34.4917 176.4769 90 R 4.8053 8.1013 117.6653 53.9410 34.0685 177.0503 91 L 3.0393 8.5441 123.1825 58.3796 41.8492 179.7604 92 V 3.5542 7.4259 115.9074 65.9183 31.3871 177.0433 93 N 4.4119 7.8194 115.2669 56.5339 39.0309 175.9275 94 F 4.4319 8.0317 120.9815 60.4117 39.5230 175.7788 95 L 3.8066 7.6632 120.4054 55.0075 42.2502 176.1645 *99 D 4.6151 8.4806 123.7943 54.1612 43.1912 177.1051 100 E 3.9079 8.0930 118.7314 59.2013 29.5359 178.5868 101 V 3.5327 7.7022 117.7444 66.5660 31.3327 177.6268 102 H 3.9846 8.0924 113.8354 58.5401 28.7717 177.4750 103 L 4.1565 7.7729 120.7545 57.8941 41.0737 179.4184 104 Q 4.0590 8.2528 118.1172 58.8476 28.4948 178.1537 105 L 4.2998 8.0333 117.3197 55.7247 41.8878 177.3436 106 T 4.6315 7.2461 107.2276 60.6134 70.1214 175.8434 107 K 4.0574 7.6241 124.2975 56.3524 31.7154 177.5266 *109 I 3.8823 7.6601 119.3307 61.8568 38.2018 175.8008 110 K 4.2266 8.6176 125.8108 57.6107 32.3151 177.4102 111 G 3.8527 8.9814 110.9340 45.5813 0.0000 173.2281 112 A 4.0703 7.5724 121.7182 52.8764 19.2450 178.6656 113 T 4.7255 8.0491 109.2034 59.7504 68.6297 171.9099 114 P 4.5333 0.0000 0.0000 62.3185 32.7090 175.0555 115 P 4.4560 0.0000 0.0000 62.6652 32.2694 175.8855 116 R 4.5829 8.7181 119.7545 55.2913 31.3237 176.9637 117 L 5.2132 8.6516 121.7418 52.6898 42.9535 177.1503 118 I 3.8122 8.0978 118.7475 62.1577 37.4401 175.8862 119 A 5.2659 8.6015 128.0084 50.1513 22.1869 175.1866 120 K 4.5827 8.9671 118.5590 54.7363 36.3971 174.0822 121 P 4.5419 0.0000 0.0000 62.9460 31.6162 176.6693 122 V 4.3220 8.1483 112.6701 60.2820 33.9266 175.0439 123 A 4.3366 7.3380 121.0352 51.3005 21.4936 177.5980 124 K 4.1452 8.3520 119.2194 59.0827 32.3757 178.0575 125 D 5.2667 8.0962 117.0925 52.4156 41.0624 174.8727 126 A 5.6037 8.4791 119.1891 51.6182 23.1681 176.1026 127 I 5.1529 9.1462 113.0029 59.4124 41.8053 174.2322 128 E 5.1986 9.0266 122.5633 53.6883 32.9223 174.2852 *130 E 4.4707 8.3989 119.8291 56.5544 31.0821 173.8226 131 Y 4.5163 8.9604 129.3435 56.8839 40.3650 174.2087 132 V 4.4190 7.7902 126.0303 61.4399 34.7348 173.9720 133 S 4.9103 8.3190 120.3316 57.6969 65.9423 176.5374 134 K 4.0060 8.9054 122.8188 58.3529 32.9644 178.1424 135 R 3.8761 7.8701 118.1649 56.3400 30.3259 174.0433 136 K 2.8826 7.7613 121.3381 56.3160 31.9102 174.0926 *138 Y 4.8156 8.3486 120.0158 58.2675 39.9150 177.3096 139 D 4.4546 8.0677 118.9105 57.3600 40.7941 178.0818 140 Y 4.4797 7.8800 119.5905 60.7562 38.7989 177.5129 141 F 3.9655 8.1192 120.9855 61.5218 39.3792 176.9664 142 L 3.7957 8.3982 118.8961 57.5707 41.3787 179.8053 143 G 3.6032 8.4562 106.2005 47.7102 0.0000 175.8176 144 L 4.5129 7.8501 122.8919 56.9997 41.5708 179.7332 145 I 3.6456 7.2504 119.5658 64.4160 37.1283 178.3167 146 E 4.0693 8.1371 119.5696 59.4333 29.2680 179.7503 147 G 3.7731 8.5590 107.4466 47.3449 0.0000 176.0041 148 S 4.4120 8.4521 117.7803 61.4594 62.8519 176.6109 149 S 4.2413 8.3310 115.9440 61.4350 62.0897 176.4602 150 K 4.0253 8.1273 121.0414 59.2457 31.5537 179.1417 151 F 3.9749 8.2340 119.9763 61.3049 39.5090 176.6450 152 F 4.1615 8.3402 113.5084 56.8289 38.9421 175.4673 153 K 3.8336 7.6227 116.6532 57.4076 30.1031 174.8560 154 E 4.6679 8.0528 118.0087 54.2766 31.1019 176.2018 155 E 4.3648 8.7314 124.2754 56.5453 30.2287 176.3110 156 I 4.7239 8.0862 115.4221 59.5553 41.5288 173.7939 157 S 4.5850 8.7055 117.0670 56.4163 64.9288 172.5957 158 V 4.6076 8.4532 127.1922 61.2469 33.2022 173.9632 159 E 4.5330 9.0140 130.3439 54.5431 31.5672 174.6433 160 E 4.5926 8.7550 127.2665 55.6875 29.2265 176.5775 161 V 3.9152 8.7052 126.4581 65.5302 32.1753 176.1174 162 E 4.8187 7.8066 115.9840 55.3096 32.6517 174.0009 163 R 4.8738 8.6758 121.3001 53.6752 33.4057 174.4263 164 G 4.1844 8.0297 113.8137 46.5108 0.0000 170.3571 165 E 5.3037 8.4078 119.5808 54.5034 31.2321 176.0872 166 K 4.4268 8.9826 125.6678 55.6948 35.2789 175.5689 167 D 4.3108 9.9499 126.3350 54.4810 37.9298 174.6047 168 G 3.8157 8.0947 104.0373 46.1330 0.0000 172.4195 169 F 4.7877 7.9268 119.0539 55.5839 41.6638 175.4593 170 S 4.8133 8.9181 119.7377 58.6628 64.2346 173.5640 171 R 5.2314 9.4132 121.6844 54.6291 34.9089 174.2064 172 L 4.9455 9.1571 124.2335 53.6260 45.6515 174.4661 173 K 4.8604 9.1950 128.6920 54.8175 34.1368 175.3167 174 V 5.0186 8.5176 119.3898 59.5294 36.1512 174.2448 175 R 4.8066 9.1941 123.6659 54.8268 32.3546 174.5814 176 I 4.6252 8.9232 128.5101 59.6135 39.2931 174.4634 177 K 4.8434 8.7380 129.7531 54.7899 32.5426 175.4193 178 F 4.8721 9.4924 126.3625 55.7965 40.7299 177.1557 179 K 4.2414 8.9360 122.0121 58.7698 32.3368 176.5247 180 N 5.1656 7.3690 112.7911 50.1077 42.2465 172.3239 181 P 4.4912 0.0000 0.0000 63.2093 31.7953 177.0002 182 V 4.0765 8.8120 114.1211 60.3892 33.5419 175.5903 183 F 5.1821 7.6842 116.6697 55.5859 42.3957 173.9953 184 E 4.7447 8.4202 120.3453 54.6014 33.3213 175.3303 185 Y 4.4778 8.4699 120.2929 58.2760 38.5821 175.6858 186 K 4.7012 8.3901 121.9347 54.1541 36.4260 175.9709 187 K 3.8965 8.6552 122.5460 56.7551 32.5112 176.4786 188 N 4.5422 8.7202 122.3455 53.1950 37.4108 174.7529 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 2 K 8.16 4.37 0.00 1.82 1.74 0.00 1.74 0.00 0.00 1.86 0.00 0.00 3.15 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.58 1.48 7.81 3 G 9.20 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 4 T 8.63 4.05 4.42 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 1.34 0.00 0.00 5 I 7.63 3.63 1.62 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.88 0.18 0.00 0.00 6 V 7.49 3.38 2.29 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 1.38 0.00 0.00 0.91 0.00 0.00 7 G 8.32 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 0.00 0.00 0.00 8 T 7.64 3.24 3.64 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 1.08 0.00 0.00 9 W 8.06 4.39 0.00 3.69 3.28 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 10 I 8.14 3.77 2.15 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 1.91 1.09 1.02 0.00 0.00 11 K 8.03 3.98 0.00 2.00 1.85 0.00 2.09 0.00 0.00 1.56 0.00 0.00 3.13 0.00 0.00 3.34 0.00 0.00 0.00 0.00 1.56 1.57 7.81 12 T 8.12 3.78 4.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 13 L 8.27 3.99 0.00 1.77 1.65 0.48 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 14 R 7.93 3.98 0.00 2.05 1.97 0.00 3.18 0.00 0.00 3.20 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.86 0.00 15 D 8.05 4.34 0.00 2.67 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 L 7.26 3.95 0.00 0.35 0.25 0.69 0.62 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 17 Y 8.09 4.64 0.00 2.81 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 18 G 8.03 4.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 N 8.62 4.36 0.00 2.79 2.89 0.00 0.00 6.52 8.08 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 20 D 8.00 4.27 0.00 2.70 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 V 7.72 3.53 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 0.85 0.00 0.00 0.89 0.00 0.00 22 V 7.58 3.50 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 1.05 0.00 0.00 0.94 0.00 0.00 23 D 8.45 4.38 0.00 2.72 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 24 E 8.16 3.98 0.00 2.15 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.47 0.00 25 S 8.09 4.03 0.00 3.88 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 26 L 8.10 3.91 0.00 2.01 1.83 0.74 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 27 K 8.42 4.33 0.00 1.98 1.88 0.00 1.70 0.00 0.00 1.81 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.50 1.56 7.81 28 S 8.10 4.47 0.00 3.98 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 V 6.97 4.32 1.98 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 0.62 0.00 0.00 0.36 0.00 0.00 30 G 8.57 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 W 8.24 4.83 0.00 3.47 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 32 E 8.59 4.61 0.00 2.04 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 0.00 2.41 2.28 0.00 33 P 0.00 4.50 0.00 2.08 2.32 0.00 3.70 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.28 0.00 34 D 7.94 4.91 0.00 2.80 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 R 8.18 3.80 0.00 1.85 1.99 0.00 2.58 0.00 0.00 2.25 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.41 0.00 36 V 8.17 4.19 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 0.87 0.00 0.00 0.98 0.00 0.00 37 I 8.20 4.45 1.94 0.00 0.00 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 1.29 0.71 1.01 0.00 0.00 38 T 8.87 4.21 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 1.18 0.00 0.00 39 P 0.00 4.26 0.00 2.22 2.22 0.00 3.59 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.16 0.00 40 L 7.76 4.60 0.00 1.64 1.70 0.94 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 41 E 8.01 4.04 0.00 2.33 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 2.30 2.22 0.00 42 D 8.26 4.96 0.00 2.62 2.61 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 43 I 7.89 3.98 2.02 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 1.37 1.10 1.30 0.00 0.00 44 D 8.88 4.47 0.00 2.79 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 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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 54 K 7.92 3.83 0.00 1.95 1.85 0.00 1.47 0.00 0.00 1.52 0.00 0.00 2.94 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.40 7.81 55 V 7.57 3.32 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 0.64 0.00 0.00 56 S 7.98 3.90 0.00 3.90 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 57 E 8.06 3.84 0.00 1.92 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 2.28 2.33 0.00 58 K 8.00 4.06 0.00 1.63 1.78 0.00 1.69 0.00 0.00 1.68 0.00 0.00 3.04 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.56 7.81 59 T 7.89 4.20 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 60 G 8.03 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 0.00 0.00 0.00 61 K 7.13 4.47 0.00 1.52 1.64 0.00 1.55 0.00 0.00 1.60 0.00 0.00 2.82 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.28 7.81 62 N 8.41 4.46 0.00 2.76 2.70 0.00 0.00 6.82 7.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 V 8.47 3.66 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 0.95 0.00 0.00 1.14 0.00 0.00 64 N 8.97 4.63 0.00 2.94 3.21 0.00 0.00 6.59 8.26 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 65 E 8.10 4.04 0.00 2.06 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 0.00 2.57 2.44 0.00 66 I 7.71 3.74 1.92 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 1.15 0.36 0.51 0.00 0.00 67 W 8.33 4.33 0.00 3.60 3.22 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 68 R 8.37 4.22 0.00 2.19 2.22 0.00 3.32 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.77 0.00 69 E 8.54 4.03 0.00 2.38 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 2.36 2.45 0.00 70 V 8.64 3.74 2.27 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 0.94 0.00 0.00 0.84 0.00 0.00 71 G 8.71 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 0.00 0.00 0.00 72 R 7.99 4.09 0.00 2.05 2.00 0.00 3.14 0.00 0.00 3.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.84 0.00 73 Q 8.22 4.03 0.00 2.11 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.79 0.00 0.00 0.00 0.00 0.00 2.24 2.31 0.00 74 N 8.72 4.29 0.00 3.21 2.85 0.00 0.00 7.03 8.42 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 75 I 7.71 4.02 2.03 0.00 0.00 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 1.81 0.89 0.84 0.00 0.00 76 K 7.97 3.74 0.00 1.76 1.84 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.94 0.00 0.00 3.32 0.00 0.00 0.00 0.00 1.44 1.61 7.81 77 T 7.54 3.99 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 0.38 0.00 0.00 78 F 8.35 4.82 0.00 3.28 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 79 S 7.70 3.20 0.00 3.17 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 80 E 7.94 4.36 0.00 2.43 2.26 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 2.36 2.62 0.00 81 W 8.47 4.63 0.00 3.70 3.20 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 82 F 9.61 5.20 0.00 3.47 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 83 P 0.00 4.69 0.00 2.28 2.26 0.00 3.75 0.00 0.00 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.61 0.00 84 S 8.30 4.26 0.00 3.91 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 Y 8.17 4.22 0.00 3.01 2.84 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 86 F 8.49 4.89 0.00 3.16 3.24 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 87 A 8.10 3.96 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 88 G 8.74 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 0.00 0.00 0.00 0.00 89 R 8.05 4.90 0.00 2.41 2.11 0.00 3.44 0.00 0.00 3.35 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.23 0.00 90 R 8.10 4.81 0.00 1.74 1.72 0.00 3.11 0.00 0.00 3.18 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.65 0.00 91 L 8.54 3.04 0.00 1.71 1.83 0.94 1.22 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 92 V 7.43 3.55 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 0.51 0.00 0.00 -0.31 0.00 0.00 93 N 7.82 4.41 0.00 2.72 2.91 0.00 0.00 6.88 7.02 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 94 F 8.03 4.43 0.00 2.82 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 124 K 8.35 4.15 0.00 1.83 1.98 0.00 1.60 0.00 0.00 1.85 0.00 0.00 3.07 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.39 1.34 7.81 125 D 8.10 5.27 0.00 2.92 2.85 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 0.00 126 A 8.48 5.60 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 0.00 127 I 9.15 5.15 2.03 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.34 1.38 0.00 0.00 128 E 9.03 5.20 0.00 1.89 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.08 0.00 *130 E 8.40 4.47 0.00 2.08 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 2.19 2.29 0.00 131 Y 8.96 4.52 0.00 1.43 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 V 7.79 4.42 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 0.59 0.00 0.00 0.77 0.00 0.00 133 S 8.32 4.91 0.00 3.50 2.93 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 0.00 134 K 8.91 4.01 0.00 1.68 1.52 0.00 1.52 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.34 1.38 7.81 135 R 7.87 3.88 0.00 1.84 1.93 0.00 3.38 0.00 0.00 3.25 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.60 0.00 136 K 7.76 2.88 0.00 1.59 1.31 0.00 1.72 0.00 0.00 1.61 0.00 0.00 2.88 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.17 1.43 7.81 *138 Y 8.35 4.82 0.00 3.05 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 0.00 139 D 8.07 4.45 0.00 2.80 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 0.00 140 Y 7.88 4.48 0.00 2.86 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 0.00 141 F 8.12 3.97 0.00 2.57 2.93 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 0.00 142 L 8.40 3.80 0.00 1.83 1.65 1.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 143 G 8.46 3.60 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 0.00 0.00 0.00 144 L 7.85 4.51 0.00 1.62 1.70 0.42 1.06 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 0.00 145 I 7.25 3.65 1.77 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.48 0.79 0.00 0.00 146 E 8.14 4.07 0.00 2.14 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 2.28 2.54 0.00 147 G 8.56 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 0.00 0.00 0.00 148 S 8.45 4.41 0.00 4.22 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 0.00 149 S 8.33 4.24 0.00 3.93 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 150 K 8.13 4.03 0.00 2.10 1.87 0.00 1.73 0.00 0.00 1.58 0.00 0.00 3.07 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.64 7.81 151 F 8.23 3.97 0.00 2.89 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 F 8.34 4.16 0.00 3.13 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 0.00 153 K 7.62 3.83 0.00 1.84 1.86 0.00 1.55 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.32 1.25 7.81 154 E 8.05 4.67 0.00 2.08 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 2.30 2.62 0.00 155 E 8.73 4.36 0.00 1.86 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 2.32 2.33 0.00 156 I 8.09 4.72 1.51 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.46 0.74 0.00 0.00 157 S 8.71 4.58 0.00 3.83 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 V 8.45 4.61 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.83 0.00 0.00 159 E 9.01 4.53 0.00 2.04 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 2.21 2.25 0.00 160 E 8.75 4.59 0.00 1.87 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 0.00 2.30 2.29 0.00 161 V 8.71 3.92 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 0.75 0.00 0.00 0.99 0.00 0.00 162 E 7.81 4.82 0.00 2.02 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.29 0.00 163 R 8.68 4.87 0.00 1.52 1.58 0.00 3.08 0.00 0.00 2.30 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.50 0.00 164 G 8.03 4.18 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 0.00 0.00 0.00 165 E 8.41 5.30 0.00 1.89 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 2.29 2.37 0.00 166 K 8.98 4.43 0.00 1.74 1.64 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.35 7.81 167 D 9.95 4.31 0.00 2.99 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 0.00 168 G 8.09 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 0.00 0.00 0.00 169 F 7.93 4.79 0.00 2.99 2.87 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 0.00 170 S 8.92 4.81 0.00 3.92 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 0.00 171 R 9.41 5.23 0.00 1.82 1.75 0.00 3.09 0.00 0.00 3.07 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.75 0.00 172 L 9.16 4.95 0.00 1.84 1.50 1.02 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 0.00 173 K 9.19 4.86 0.00 1.85 1.64 0.00 1.63 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.36 1.41 7.81 174 V 8.52 5.02 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 0.90 0.00 0.00 1.07 0.00 0.00 175 R 9.19 4.81 0.00 1.82 1.77 0.00 3.07 0.00 0.00 3.32 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.59 0.00 176 I 8.92 4.63 1.79 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.56 0.37 0.00 0.00 177 K 8.74 4.84 0.00 1.78 1.58 0.00 1.59 0.00 0.00 1.64 0.00 0.00 2.83 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.41 7.81 178 F 9.49 4.87 0.00 3.14 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 0.00 179 K 8.94 4.24 0.00 1.73 1.89 0.00 1.61 0.00 0.00 1.72 0.00 0.00 3.11 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.55 7.81 180 N 7.37 5.17 0.00 2.68 2.63 0.00 0.00 7.03 7.90 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 0.00 181 P 0.00 4.49 0.00 2.00 1.97 0.00 3.60 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.11 0.00 182 V 8.81 4.08 1.18 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 0.16 0.00 0.00 -0.34 0.00 0.00 183 F 7.68 5.18 0.00 2.90 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 0.00 184 E 8.42 4.74 0.00 1.93 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 2.21 2.33 0.00 185 Y 8.47 4.48 0.00 3.02 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 0.00 186 K 8.39 4.70 0.00 1.74 1.69 0.00 1.81 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.39 1.67 7.81 187 K 8.66 3.90 0.00 1.69 1.75 0.00 1.65 0.00 0.00 1.75 0.00 0.00 2.92 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.42 1.50 7.81 188 N 8.72 4.54 0.00 2.85 2.79 0.00 0.00 6.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.