NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 N 4.5509 8.4093 119.2044 53.4288 40.7493 175.2540 *5 K 4.3051 7.8738 114.8054 56.3512 34.5294 176.4982 6 E 4.1519 8.2529 118.6445 58.6545 29.7584 177.5828 7 V 4.2214 7.6700 108.6920 61.4761 32.1979 176.0104 8 T 4.5374 7.5398 109.6862 61.0658 69.1451 173.3679 9 Q 4.1282 8.1232 123.2067 56.3824 29.7215 174.7886 10 L 4.7015 7.7896 123.9209 51.7696 45.2184 174.4498 11 P 4.3665 0.0000 0.0000 62.1971 31.2693 176.5545 12 E 3.9999 8.9585 122.2216 55.7251 29.7291 174.9871 13 P 4.1790 0.0000 0.0000 63.2638 31.6904 175.6965 14 Q 4.5425 8.1913 118.6521 55.5751 31.0851 173.6423 15 T 5.3755 8.4941 117.3013 59.9417 72.1167 173.5212 16 A 4.1380 8.5992 127.3375 53.0320 19.0680 178.2363 17 S 4.5516 8.3453 116.3487 57.1254 66.0586 175.3978 18 L 3.8846 8.2953 122.2046 57.9052 41.4093 178.6985 19 A 3.9325 7.7747 119.8541 55.1515 18.5343 178.9138 20 E 4.0404 7.5998 115.7848 59.6084 29.3671 179.3789 21 L 4.0909 7.7970 118.7898 57.5112 41.4358 178.7099 22 Q 3.8141 7.6036 114.7318 55.8283 29.8483 176.7982 23 Q 4.5076 7.2447 119.5772 53.9107 28.0664 175.0636 *25 K 4.3286 7.3678 119.7556 55.6549 35.2617 178.0881 26 L 3.9355 7.9730 117.7086 58.2944 41.7122 179.6688 27 F 4.0998 8.2024 119.5485 61.4358 39.5173 177.0980 28 L 3.9570 8.0599 118.3496 57.3713 41.4009 179.4900 29 K 3.9378 8.3109 119.3499 59.7418 32.5258 178.9331 30 L 3.8174 7.6913 121.5442 57.9122 42.0724 178.8651 31 L 3.8010 7.4352 118.7223 57.7749 41.2495 179.8216 32 K 3.9345 7.6413 117.4635 59.0800 32.1856 179.0948 33 K 4.0334 8.3032 120.2864 59.7781 32.0781 178.8058 34 Q 3.8560 8.4655 118.5513 59.0022 28.5435 178.5947 35 E 4.0158 7.9843 119.5291 58.3919 29.7243 178.9831 36 K 4.0926 8.1275 119.2937 59.5247 32.2069 178.9843 37 E 4.1340 8.1616 118.3567 59.5143 29.2801 179.3231 38 L 4.0900 7.8218 118.9997 57.5729 41.6512 179.5850 39 K 4.1200 7.8115 117.1828 59.0939 31.9245 179.3196 40 E 4.0043 8.1647 118.9291 59.3837 29.3131 179.2645 41 L 4.0308 7.9383 119.0161 57.8423 41.6828 179.2478 42 E 4.1437 8.1061 119.0486 59.0777 29.5276 179.1923 43 R 3.8856 7.9915 118.3298 59.3232 30.4094 179.0274 44 K 4.2136 8.4297 118.5425 59.4266 31.8258 179.7383 45 G 3.2914 8.2959 106.3832 47.5685 0.0000 175.9099 46 S 3.9237 7.9241 115.6941 60.9203 62.4666 176.0289 47 K 3.8128 8.3574 121.6404 59.7954 31.7165 179.1836 48 R 3.8630 7.8162 118.2727 59.3014 30.0472 178.5936 49 R 3.7821 7.5821 118.6908 59.0694 30.0320 178.0336 50 E 3.8270 8.4880 119.5992 59.3578 29.8124 178.4878 51 E 3.9166 8.7975 119.3084 58.7840 29.3379 178.2518 52 L 4.2093 7.2692 119.7429 57.4924 42.6250 178.2896 53 L 3.9001 7.6088 118.8846 57.3604 41.4546 178.8122 54 Q 4.4466 8.1876 121.0755 58.5926 29.0259 178.4532 55 K 3.8622 7.7071 119.0105 59.7141 32.0754 177.3826 56 Y 3.9159 7.8982 114.1807 58.3700 37.8938 177.6002 57 S 4.2352 8.2633 118.6436 61.4427 62.7824 176.4844 58 V 3.5436 7.6411 120.2473 66.0080 31.1834 177.5561 59 L 3.9324 7.2691 116.7819 57.9450 41.5435 179.4466 60 F 4.9622 7.5537 115.8124 60.8274 39.0287 177.0981 61 L 4.5297 7.7068 114.8545 54.0205 41.6833 176.5130 62 E 4.2066 7.4723 121.2711 54.6633 30.1834 174.8301 63 P 4.3026 0.0000 0.0000 62.8754 31.9184 175.5284 64 V 4.2014 7.9045 119.6080 61.2481 33.6159 174.7416 65 Y 4.2023 8.3421 124.8046 55.1841 37.7233 173.4853 66 P 4.1783 0.0000 0.0000 63.5474 31.1466 176.1321 67 R 4.5700 8.6426 121.7284 55.9375 31.9394 175.0224 68 G 4.0657 7.5471 103.8646 45.8394 0.0000 170.9586 69 L 4.4912 8.5704 117.1850 56.2429 43.5142 176.7886 70 D 4.4129 8.0612 115.7992 53.3062 39.3896 176.4260 71 S 4.1840 8.5654 116.0829 58.5430 62.7641 174.4147 72 Q 4.2841 8.6283 125.0355 56.9078 28.9257 178.0571 73 V 3.6916 7.4720 122.1284 64.9393 31.6990 178.5193 74 V 3.6642 7.7347 118.4742 65.7399 31.0405 177.3833 75 E 3.9868 7.7787 118.7134 59.5297 29.2756 179.2121 76 L 4.2300 7.6990 117.8966 56.7353 42.2270 178.8119 77 K 4.2515 8.7094 120.1651 59.9997 31.9583 178.6991 78 E 4.0171 8.3054 117.3358 59.4036 29.4476 179.0055 79 R 4.0572 7.5115 117.6253 59.1624 30.3735 178.1519 80 L 3.3434 8.3989 120.6355 57.7687 41.9482 179.4119 81 E 3.6013 7.7500 115.7222 57.4425 29.6899 178.6850 *83 E 4.2067 8.1927 120.7949 56.3419 31.9047 178.3600 84 L 3.9336 7.8257 119.0192 57.5048 41.5992 179.0760 85 I 3.6704 7.8192 119.8625 64.9709 37.1376 178.0373 86 H 4.2346 8.2130 116.2283 58.9941 28.5792 177.4119 87 L 4.1163 8.0575 122.1801 58.0362 41.7974 179.3505 88 G 3.6900 8.5282 106.1790 47.7608 0.0000 175.4460 89 E 4.0991 8.5906 121.6438 59.3923 29.5805 179.2472 90 E 4.0430 8.3687 119.1778 59.0354 29.6498 178.0932 91 Y 4.1229 8.1767 119.7325 61.1730 38.9014 177.8862 92 H 3.9395 8.4207 117.2091 58.7501 28.7601 177.1819 93 D 4.0985 8.2827 119.6036 57.3261 40.8947 178.7237 94 G 3.5182 8.0658 106.0834 47.7868 0.0000 175.7958 95 I 3.5849 7.3941 122.2560 63.8460 37.0357 178.3360 96 R 3.7884 8.2325 119.9496 59.7264 29.9871 178.7644 97 R 3.8368 8.1305 118.0216 59.1472 29.9485 179.2081 98 R 3.7460 8.1107 118.5791 59.2942 30.0823 178.1668 99 K 3.8526 8.4338 118.5112 60.0467 32.1323 178.8210 100 E 3.9366 8.3929 118.3150 59.7080 29.4688 179.5012 101 Q 3.9481 7.8943 119.3929 59.4581 29.0965 178.0058 102 H 5.1311 8.7458 118.8943 58.2170 28.7606 177.6142 103 A 4.0409 8.1250 122.8004 55.6345 18.1741 179.8953 104 T 3.9678 8.1155 113.8259 66.3259 68.4404 176.8442 105 E 4.0922 7.9790 120.5397 59.1027 29.5912 179.1168 106 Q 4.1720 8.2948 118.1962 59.2195 28.8006 178.6281 107 T 3.8444 7.8466 116.0421 66.6668 68.3254 176.1971 108 A 3.9948 7.5255 120.7831 55.4263 18.6049 179.2061 109 K 4.0328 8.2437 117.9267 59.8019 32.2540 178.8486 110 I 3.6206 8.6664 120.1761 64.9076 37.0646 178.6670 111 T 3.8410 8.6911 116.7425 66.7465 68.1569 175.6644 112 E 3.9564 8.4617 121.9715 58.6348 29.7468 178.3643 113 L 3.9118 7.9303 117.8755 58.0741 41.9163 179.2082 114 A 3.9387 8.1733 120.3005 55.5130 18.4054 179.5150 115 R 3.8475 8.0765 116.2019 59.6783 30.3493 178.8010 116 E 3.9229 8.1906 118.5461 59.2167 29.5963 179.0438 117 K 3.9830 7.9300 118.1709 59.6895 32.1702 179.3676 118 Q 4.9908 8.4423 119.9609 58.5802 28.5336 179.2502 119 I 3.7511 7.7869 120.5123 64.2476 37.0874 178.2944 120 A 4.0284 7.8596 121.2679 54.9457 18.1389 179.6011 121 E 3.8867 8.5402 117.5496 59.7643 29.7694 179.4213 122 L 4.0065 7.9206 118.9096 57.8160 41.6107 179.7352 123 K 3.9673 8.2189 119.3735 59.3118 32.1817 178.8256 124 A 3.9884 8.3004 121.5776 54.8676 18.1956 179.3587 125 L 3.8965 8.1979 119.0499 58.3211 42.2668 179.3283 126 K 3.9465 7.9053 118.0793 59.6183 31.9114 179.2449 127 E 3.9735 8.3546 118.8318 59.2170 29.3343 179.1846 128 S 4.0276 8.1170 113.1921 61.5225 62.4745 175.8011 129 S 4.0164 8.2626 115.9237 61.9016 62.0942 176.1683 130 E 3.9947 8.2730 120.7811 59.4021 29.2008 179.4591 131 S 4.1188 8.2935 113.6480 61.2368 62.3799 175.9804 132 N 4.3023 8.2240 119.3407 56.3829 38.3017 177.2556 133 I 3.7020 7.7338 121.2070 64.2613 37.2756 178.4254 134 K 3.8911 8.0538 120.2271 59.8053 32.1665 178.7877 135 D 4.4510 8.0569 118.6790 56.8921 40.5622 178.9447 136 I 3.7226 8.1605 121.3234 64.3707 37.2691 178.5614 137 K 4.0147 8.0664 119.2588 59.1225 31.7674 179.7617 138 K 3.9977 7.8842 118.7112 59.2684 31.9750 179.5441 139 K 3.9179 8.1271 118.6401 59.5689 32.0720 179.2085 140 L 4.0021 8.1664 119.5344 58.1410 41.5876 179.3542 141 E 3.8440 8.2700 118.1099 58.5540 29.5175 178.6848 142 A 3.9671 7.8610 121.3070 54.9630 18.4645 179.6703 143 K 3.8796 8.4153 117.4959 59.4643 32.1363 179.2631 144 R 3.8262 7.9339 118.8926 59.5882 29.8768 178.2474 145 L 3.9489 7.7751 118.4575 58.0374 41.6031 179.2010 146 D 4.2944 8.0598 117.6604 57.4257 40.9423 178.4206 147 R 3.9090 8.3597 117.8108 59.2087 30.1014 178.8959 148 I 3.8221 7.6055 118.5364 64.6284 37.2454 177.5748 149 Q 4.0653 8.0294 118.9599 59.0016 28.9592 177.2903 150 V 3.7396 7.9074 121.7714 62.9604 29.0291 176.5301 *153 R 3.9009 7.7188 114.7417 55.0970 31.5137 176.9783 154 S 4.6214 7.5380 111.7718 58.3791 64.1101 174.1154 155 T 4.5355 7.6478 117.3042 62.4394 71.1530 174.3575 156 S 4.7520 8.5834 125.8147 58.0751 63.6697 175.1287 157 D 4.6456 7.6854 119.0410 52.3448 44.0290 173.4093 158 K 3.6745 9.2657 123.3844 59.9245 31.9561 178.4417 159 A 3.8918 8.1211 121.9858 55.6170 19.2162 179.4976 160 A 4.0008 7.8089 119.3249 55.3451 18.5364 179.9099 161 Q 4.0306 8.3650 115.7168 59.0874 28.4278 178.7521 162 E 3.9573 8.3526 121.1443 59.2602 29.5495 179.2155 163 R 3.9084 7.7096 118.1996 59.3875 30.0989 179.1740 164 L 4.0390 8.0148 118.6637 57.5274 41.4600 179.7850 165 K 3.9441 8.3464 118.7369 59.5013 31.9786 179.3413 166 K 3.8241 8.2571 118.9118 59.7090 31.9520 179.2681 167 E 3.9733 8.2863 118.6258 59.3107 29.3816 179.4772 168 I 3.6958 8.0391 120.0501 64.5346 37.3423 178.0266 169 N 4.3107 8.8711 117.9423 56.4451 38.5053 176.8009 170 N 4.2403 8.4417 118.4982 56.7740 39.0367 176.4056 171 S 4.0515 8.1126 114.3859 62.0464 62.3518 175.1865 172 H 4.0292 8.3068 120.3453 59.6600 29.5497 176.6789 173 I 3.5656 7.7507 120.7375 64.8562 37.0411 178.5686 174 Q 3.9922 7.9550 118.1900 58.8905 28.4671 178.4404 175 E 3.9298 8.8185 120.7269 59.1473 29.6226 179.3944 176 V 4.0101 7.8837 114.2144 63.6275 31.6297 178.5806 177 V 3.5240 7.6223 117.8495 66.3135 31.4145 178.1973 178 Q 4.0349 8.3993 118.3143 59.0308 28.5712 178.9010 179 T 3.9013 8.1461 111.1035 64.9136 68.8103 176.8879 180 I 3.7516 8.3340 122.9834 63.7216 37.0946 178.2991 181 K 4.0132 8.1028 120.7953 58.9966 31.8868 178.6711 182 L 3.9078 7.8054 120.9606 58.0396 41.5156 178.6054 183 L 3.9217 7.8548 118.8096 58.3295 41.6555 179.6806 184 T 4.1754 7.6808 115.0400 66.8362 68.3645 176.4805 185 E 3.9835 7.9532 119.8214 59.1668 29.2865 179.3336 186 K 3.9723 8.1835 118.9674 59.9078 32.5281 178.5493 187 T 3.9308 9.1939 116.1952 66.6992 68.3332 176.3373 188 A 4.0018 8.0922 122.6087 55.0552 18.4349 179.7319 189 R 3.8879 8.0331 117.2744 59.9173 30.2297 178.4139 190 Y 3.9732 7.8170 116.1260 60.9692 37.8395 178.2413 191 Q 3.9861 8.5640 120.9723 59.0392 29.3098 177.7387 192 Q 3.9480 8.1837 120.6620 59.2269 29.0811 178.4185 193 K 3.9186 7.9737 120.4135 59.1987 32.2985 178.5035 194 L 3.8917 7.8949 120.6579 58.3975 42.1043 178.9673 195 E 4.0294 8.6258 118.7316 59.0560 29.2769 179.0547 196 E 3.9187 7.9883 119.5000 59.0555 29.7278 178.9750 197 K 3.9134 7.9751 118.4703 59.6854 32.0962 179.0760 198 Q 4.0028 7.9516 117.7919 59.1626 28.5459 179.3166 199 A 3.9494 8.0358 121.4495 55.1709 18.3804 179.2667 200 E 3.8344 8.1225 117.8788 59.2747 29.6432 178.6420 201 N 4.2214 8.5602 117.4935 56.5040 39.0565 176.4165 202 L 3.8996 8.0486 121.9907 58.3650 42.1411 178.8460 203 R 4.1017 8.4891 119.7393 58.8037 29.9245 178.2219 204 A 3.9721 8.1320 120.6138 55.1408 18.3319 179.5560 205 I 3.6126 7.7438 118.2313 64.8764 36.9627 178.8045 206 Q 4.0119 8.2588 118.6612 58.7119 28.4187 178.5255 207 E 4.0048 8.0949 120.7338 58.8642 29.5937 178.6855 208 K 3.8584 8.0966 119.7538 59.5765 32.2662 178.1690 209 E 4.0174 8.3915 119.7513 59.4099 29.5028 178.8766 210 G 3.7085 8.3591 105.7938 48.1940 0.0000 175.6499 211 Q 4.2171 8.0630 120.3415 58.4452 28.6719 178.5247 212 L 3.9768 8.1603 120.2114 57.9954 41.8138 179.2755 213 Q 3.9842 8.3103 118.0202 59.1917 28.7381 179.0018 214 Q 3.9548 8.1112 120.1619 59.5185 29.0657 178.5331 215 E 3.9719 8.5481 119.4265 59.4655 29.1254 179.2771 216 A 4.0511 8.4125 121.1037 54.9319 18.3320 179.6547 217 V 3.8158 7.7526 116.3732 65.4664 31.7325 178.1059 218 A 4.1378 7.9971 120.7725 54.9865 18.1388 179.1586 219 E 3.8221 8.2515 117.7597 59.5965 29.8103 177.9431 220 Y 4.1445 7.5696 118.2524 61.0515 38.5272 177.8966 221 E 3.6630 8.0622 117.6385 59.9189 29.9264 178.5098 222 E 3.8395 8.1912 118.4907 59.3560 29.5572 178.7649 223 K 3.7350 8.4275 118.1302 59.7695 32.0971 178.9426 224 L 3.8467 7.3603 118.7139 57.9420 41.9754 178.8679 225 K 4.0910 7.9326 118.0190 58.6146 32.2667 178.4506 226 T 4.3068 7.6582 108.4848 62.0989 69.0569 176.2161 227 L 3.8561 7.6176 124.2444 58.9623 41.8059 178.9067 228 T 3.8789 7.9966 114.6746 66.7101 68.3146 176.4496 229 V 3.6732 7.6211 119.2695 65.8252 31.6708 177.7109 230 E 4.0689 8.0100 116.6657 58.5931 29.2456 179.0319 231 V 4.0256 7.0694 110.6417 63.6507 32.7814 177.7551 232 Q 4.2031 7.6463 117.5530 59.0012 28.4194 178.5913 233 E 3.9861 8.0865 118.1490 56.7440 29.7081 179.0989 *235 V 4.0420 7.7289 120.1069 62.9993 33.3790 176.9555 236 K 3.8915 7.9546 119.3036 59.7353 31.9922 177.3880 237 N 4.5053 8.2374 114.5516 56.5495 38.8158 176.7402 238 Y 4.9735 7.9081 120.2680 56.7406 37.8512 177.2317 *240 K 4.3014 8.0242 117.8684 55.7380 34.2430 176.7227 241 E 4.2725 7.8732 117.6714 56.8211 30.2692 177.9760 242 V 3.4441 7.2489 117.5874 64.4285 31.6477 176.1945 243 F 4.6921 6.9334 116.5878 58.5387 40.1144 174.2928 244 P 4.4467 0.0000 0.0000 63.1200 31.0789 176.4758 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 3 N 8.41 4.55 0.00 2.68 2.91 0.00 0.00 6.99 5.80 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 *5 K 7.87 4.31 0.00 1.93 1.97 0.00 1.64 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.31 1.42 7.81 6 E 8.25 4.15 0.00 1.97 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 2.29 2.32 0.00 7 V 7.67 4.22 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 0.73 0.00 0.00 0.92 0.00 0.00 8 T 7.54 4.54 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 1.18 0.00 0.00 9 Q 8.12 4.13 0.00 2.20 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.83 6.82 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 10 L 7.79 4.70 0.00 0.59 1.19 0.45 0.95 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 11 P 0.00 4.37 0.00 2.10 2.06 0.00 3.71 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 12 E 8.96 4.00 0.00 2.05 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 2.31 2.31 0.00 13 P 0.00 4.18 0.00 1.94 2.10 0.00 3.44 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 2.10 0.00 14 Q 8.19 4.54 0.00 2.10 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.73 0.00 0.00 0.00 0.00 0.00 2.39 2.35 0.00 15 T 8.49 5.38 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 1.28 0.00 0.00 16 A 8.60 4.14 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 17 S 8.35 4.55 0.00 3.98 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 0.00 18 L 8.30 3.88 0.00 1.68 1.66 0.90 1.06 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 19 A 7.77 3.93 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 20 E 7.60 4.04 0.00 2.03 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 2.33 2.33 0.00 21 L 7.80 4.09 0.00 1.52 1.49 0.84 0.77 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 22 Q 7.60 3.81 0.00 2.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.17 0.00 0.00 0.00 0.00 0.00 2.06 2.36 0.00 23 Q 7.24 4.51 0.00 2.15 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.77 6.57 0.00 0.00 0.00 0.00 0.00 2.56 2.44 0.00 *25 K 7.37 4.33 0.00 1.87 1.83 0.00 1.71 0.00 0.00 1.83 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.44 1.49 7.81 26 L 7.97 3.94 0.00 1.79 1.80 0.95 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 27 F 8.20 4.10 0.00 3.13 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 28 L 8.06 3.96 0.00 1.88 1.70 0.96 0.82 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 29 K 8.31 3.94 0.00 1.94 2.05 0.00 1.32 0.00 0.00 1.56 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.54 1.37 7.81 30 L 7.69 3.82 0.00 1.70 1.63 0.87 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 31 L 7.44 3.80 0.00 1.73 1.55 0.87 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.64 3.93 0.00 1.90 1.83 0.00 1.68 0.00 0.00 1.61 0.00 0.00 2.97 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.59 7.81 33 K 8.30 4.03 0.00 1.73 1.89 0.00 1.63 0.00 0.00 1.63 0.00 0.00 3.09 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.56 1.46 7.81 34 Q 8.47 3.86 0.00 1.95 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.59 0.00 0.00 0.00 0.00 0.00 2.31 2.51 0.00 35 E 7.98 4.02 0.00 2.14 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.37 0.00 36 K 8.13 4.09 0.00 1.99 1.83 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.70 1.60 7.81 37 E 8.16 4.13 0.00 2.27 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 2.42 2.55 0.00 38 L 7.82 4.09 0.00 1.93 1.73 1.00 0.96 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 39 K 7.81 4.12 0.00 1.99 1.86 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.65 7.81 40 E 8.16 4.00 0.00 2.22 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 2.34 2.58 0.00 41 L 7.94 4.03 0.00 1.94 1.80 0.89 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 42 E 8.11 4.14 0.00 2.21 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.44 0.00 43 R 7.99 3.89 0.00 2.09 1.95 0.00 3.20 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.92 0.00 44 K 8.43 4.21 0.00 1.95 1.89 0.00 1.69 0.00 0.00 1.67 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.65 7.81 45 G 8.30 3.29 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 0.00 46 S 7.92 3.92 0.00 3.83 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 47 K 8.36 3.81 0.00 1.72 1.84 0.00 1.72 0.00 0.00 1.55 0.00 0.00 2.87 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.60 7.81 48 R 7.82 3.86 0.00 1.97 2.08 0.00 3.11 0.00 0.00 3.08 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.63 0.00 49 R 7.58 3.78 0.00 1.70 1.89 0.00 3.02 0.00 0.00 2.96 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.48 0.00 50 E 8.49 3.83 0.00 2.05 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 2.29 2.30 0.00 51 E 8.80 3.92 0.00 2.16 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.31 0.00 52 L 7.27 4.21 0.00 1.70 1.78 1.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 53 L 7.61 3.90 0.00 1.78 1.34 0.61 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.19 4.45 0.00 2.17 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.77 0.00 0.00 0.00 0.00 0.00 2.37 2.30 0.00 55 K 7.71 3.86 0.00 1.94 2.12 0.00 1.69 0.00 0.00 1.76 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.23 1.41 7.81 56 Y 7.90 3.92 0.00 3.10 2.48 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 57 S 8.26 4.24 0.00 4.03 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 58 V 7.64 3.54 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.00 0.00 0.92 0.00 0.00 59 L 7.27 3.93 0.00 1.19 1.46 0.12 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 60 F 7.55 4.96 0.00 3.03 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 61 L 7.71 4.53 0.00 1.77 1.74 0.90 1.00 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 62 E 7.47 4.21 0.00 2.21 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 2.34 0.00 63 P 0.00 4.30 0.00 2.01 1.99 0.00 3.80 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.00 0.00 64 V 7.90 4.20 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 0.86 0.00 0.00 0.98 0.00 0.00 65 Y 8.34 4.20 0.00 3.04 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 66 P 0.00 4.18 0.00 2.18 2.10 0.00 3.71 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.97 0.00 67 R 8.64 4.57 0.00 1.80 1.96 0.00 3.27 0.00 0.00 3.25 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.60 0.00 68 G 7.55 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 69 L 8.57 4.49 0.00 1.62 1.69 0.92 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 70 D 8.06 4.41 0.00 2.76 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 71 S 8.57 4.18 0.00 3.85 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 72 Q 8.63 4.28 0.00 2.34 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.02 6.71 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 73 V 7.47 3.69 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 0.87 0.00 0.00 0.80 0.00 0.00 74 V 7.73 3.66 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 1.17 0.00 0.00 0.94 0.00 0.00 75 E 7.78 3.99 0.00 2.39 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 2.60 2.57 0.00 76 L 7.70 4.23 0.00 2.60 2.04 1.21 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 77 K 8.71 4.25 0.00 2.11 2.11 0.00 1.70 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.70 1.66 7.81 78 E 8.31 4.02 0.00 2.03 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 2.39 2.55 0.00 79 R 7.51 4.06 0.00 2.02 2.37 0.00 3.36 0.00 0.00 3.21 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.72 0.00 80 L 8.40 3.34 0.00 1.11 1.75 -0.29 0.84 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 81 E 7.75 3.60 0.00 2.26 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 2.32 2.59 0.00 *83 E 8.19 4.21 0.00 2.05 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 2.31 2.49 0.00 84 L 7.83 3.93 0.00 1.78 1.61 0.73 0.67 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 85 I 7.82 3.67 1.85 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 1.79 0.97 0.95 0.00 0.00 86 H 8.21 4.23 0.00 3.17 3.35 0.00 5.64 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 L 8.06 4.12 0.00 1.84 1.81 0.91 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 88 G 8.53 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 89 E 8.59 4.10 0.00 2.24 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 2.40 2.59 0.00 90 E 8.37 4.04 0.00 2.06 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 2.32 2.47 0.00 91 Y 8.18 4.12 0.00 3.12 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 92 H 8.42 3.94 0.00 3.38 3.46 0.00 5.69 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 D 8.28 4.10 0.00 2.76 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 94 G 8.07 3.52 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 0.00 0.00 0.00 95 I 7.39 3.58 1.86 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.28 0.84 0.00 0.00 96 R 8.23 3.79 0.00 1.73 1.94 0.00 2.89 0.00 0.00 2.68 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.78 0.00 97 R 8.13 3.84 0.00 1.91 1.89 0.00 3.11 0.00 0.00 3.06 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.81 0.00 98 R 8.11 3.75 0.00 1.90 1.95 0.00 3.15 0.00 0.00 2.92 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.47 0.00 99 K 8.43 3.85 0.00 1.92 1.85 0.00 1.77 0.00 0.00 1.69 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.71 1.65 7.81 100 E 8.39 3.94 0.00 1.96 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 2.31 2.48 0.00 101 Q 7.89 3.95 0.00 2.30 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.81 0.00 0.00 0.00 0.00 0.00 2.31 2.49 0.00 102 H 8.75 5.13 0.00 3.37 3.41 0.00 5.69 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 0.00 103 A 8.12 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 0.00 104 T 8.12 3.97 4.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 105 E 7.98 4.09 0.00 2.21 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 2.34 2.68 0.00 106 Q 8.29 4.17 0.00 2.25 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.78 0.00 0.00 0.00 0.00 0.00 2.32 2.74 0.00 107 T 7.85 3.84 4.28 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 1.22 0.00 0.00 108 A 7.53 3.99 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 0.00 109 K 8.24 4.03 0.00 2.14 2.14 0.00 1.75 0.00 0.00 1.69 0.00 0.00 3.08 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.55 1.68 7.81 110 I 8.67 3.62 1.91 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.04 0.77 0.00 0.00 111 T 8.69 3.84 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 112 E 8.46 3.96 0.00 2.11 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 0.00 2.32 2.36 0.00 113 L 7.93 3.91 0.00 1.69 1.72 0.96 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 114 A 8.17 3.94 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 0.00 115 R 8.08 3.85 0.00 2.19 2.03 0.00 3.30 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.82 0.00 116 E 8.19 3.92 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.35 0.00 117 K 7.93 3.98 0.00 1.99 1.83 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.45 1.64 7.81 118 Q 8.44 4.99 0.00 2.17 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.82 0.00 0.00 0.00 0.00 0.00 2.50 2.48 0.00 119 I 7.79 3.75 2.03 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 1.67 0.97 0.91 0.00 0.00 120 A 7.86 4.03 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 0.00 121 E 8.54 3.89 0.00 2.14 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 0.00 2.33 2.58 0.00 122 L 7.92 4.01 0.00 1.87 1.74 0.92 0.61 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 0.00 123 K 8.22 3.97 0.00 1.96 1.97 0.00 1.64 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.45 7.81 124 A 8.30 3.99 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 0.00 125 L 8.20 3.90 0.00 1.80 1.86 0.98 1.06 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 0.00 126 K 7.91 3.95 0.00 2.01 1.84 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.76 7.81 127 E 8.35 3.97 0.00 2.01 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 2.33 2.56 0.00 128 S 8.12 4.03 0.00 3.95 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 0.00 129 S 8.26 4.02 0.00 3.85 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 0.00 130 E 8.27 3.99 0.00 2.02 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 0.00 2.46 2.46 0.00 131 S 8.29 4.12 0.00 3.98 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 0.00 132 N 8.22 4.30 0.00 2.92 2.95 0.00 0.00 6.98 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 0.00 133 I 7.73 3.70 2.03 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 1.39 0.75 0.90 0.00 0.00 134 K 8.05 3.89 0.00 1.94 1.91 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.47 7.81 135 D 8.06 4.45 0.00 2.75 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 0.00 136 I 8.16 3.72 2.05 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 1.72 0.97 0.90 0.00 0.00 137 K 8.07 4.01 0.00 1.96 1.87 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.79 7.81 138 K 7.88 4.00 0.00 2.00 1.85 0.00 1.82 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.46 1.71 7.81 139 K 8.13 3.92 0.00 1.81 1.85 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.66 7.81 140 L 8.17 4.00 0.00 1.79 1.83 0.91 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 141 E 8.27 3.84 0.00 2.26 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 2.09 2.45 0.00 142 A 7.86 3.97 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 0.00 143 K 8.42 3.88 0.00 1.90 1.87 0.00 1.70 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.67 1.60 7.81 144 R 7.93 3.83 0.00 1.91 2.00 0.00 3.17 0.00 0.00 2.78 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 145 L 7.78 3.95 0.00 1.88 1.70 0.90 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 146 D 8.06 4.29 0.00 2.72 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 0.00 147 R 8.36 3.91 0.00 1.91 1.98 0.00 3.22 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 148 I 7.61 3.82 2.03 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 1.61 0.72 0.90 0.00 0.00 149 Q 8.03 4.07 0.00 2.12 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 7.33 0.00 0.00 0.00 0.00 0.00 2.38 2.39 0.00 150 V 7.91 3.74 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 0.99 0.00 0.00 1.01 0.00 0.00 *153 R 7.72 3.90 0.00 1.98 2.08 0.00 3.04 0.00 0.00 3.27 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.62 0.00 154 S 7.54 4.62 0.00 4.09 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 0.00 155 T 7.65 4.54 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 0.00 156 S 8.58 4.75 0.00 3.83 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 0.00 157 D 7.69 4.65 0.00 2.72 2.47 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 0.00 158 K 9.27 3.67 0.00 1.88 1.69 0.00 1.64 0.00 0.00 1.82 0.00 0.00 3.06 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.54 1.62 7.81 159 A 8.12 3.89 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 0.00 160 A 7.81 4.00 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 0.00 161 Q 8.37 4.03 0.00 2.29 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.77 0.00 0.00 0.00 0.00 0.00 2.59 2.46 0.00 162 E 8.35 3.96 0.00 2.00 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 2.60 2.49 0.00 163 R 7.71 3.91 0.00 2.04 1.98 0.00 3.13 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 164 L 8.01 4.04 0.00 1.84 1.71 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 165 K 8.35 3.94 0.00 2.01 1.85 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.66 7.81 166 K 8.26 3.82 0.00 1.95 1.87 0.00 1.66 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.63 7.81 167 E 8.29 3.97 0.00 2.17 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 2.33 2.56 0.00 168 I 8.04 3.70 1.99 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 1.52 0.93 0.91 0.00 0.00 169 N 8.87 4.31 0.00 2.74 2.90 0.00 0.00 6.74 6.14 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 0.00 170 N 8.44 4.24 0.00 2.86 3.05 0.00 0.00 6.86 7.47 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 0.00 171 S 8.11 4.05 0.00 3.99 4.13 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 0.00 0.00 0.00 172 H 8.31 4.03 0.00 3.29 3.52 0.00 5.86 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173 I 7.75 3.57 1.86 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 1.53 0.97 0.89 0.00 0.00 174 Q 7.96 3.99 0.00 2.12 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.80 0.00 0.00 0.00 0.00 0.00 2.37 2.56 0.00 175 E 8.82 3.93 0.00 2.07 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 2.29 2.34 0.00 176 V 7.88 4.01 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 0.83 0.00 0.00 0.94 0.00 0.00 177 V 7.62 3.52 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.95 0.00 0.00 178 Q 8.40 4.03 0.00 2.07 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.59 0.00 0.00 0.00 0.00 0.00 2.57 2.50 0.00 179 T 8.15 3.90 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 0.00 180 I 8.33 3.75 2.04 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 1.39 1.45 0.90 0.00 0.00 181 K 8.10 4.01 0.00 2.00 2.01 0.00 1.62 0.00 0.00 1.72 0.00 0.00 2.89 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.43 7.81 182 L 7.81 3.91 0.00 1.90 1.83 0.92 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 183 L 7.85 3.92 0.00 1.76 1.67 0.98 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 184 T 7.68 4.18 4.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 185 E 7.95 3.98 0.00 2.19 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 2.33 2.49 0.00 186 K 8.18 3.97 0.00 1.70 1.89 0.00 1.76 0.00 0.00 1.64 0.00 0.00 2.55 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.16 1.53 7.81 187 T 9.19 3.93 4.35 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 1.20 0.00 0.00 188 A 8.09 4.00 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 0.00 189 R 8.03 3.89 0.00 1.98 2.26 0.00 3.12 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.69 0.00 190 Y 7.82 3.97 0.00 3.02 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 191 Q 8.56 3.99 0.00 2.15 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.78 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 192 Q 8.18 3.95 0.00 2.19 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.52 0.00 193 K 7.97 3.92 0.00 1.94 1.68 0.00 1.63 0.00 0.00 1.52 0.00 0.00 2.83 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.36 1.45 7.81 194 L 7.89 3.89 0.00 1.95 1.89 0.95 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 195 E 8.63 4.03 0.00 2.01 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 0.00 2.33 2.57 0.00 196 E 7.99 3.92 0.00 2.26 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.33 0.00 197 K 7.98 3.91 0.00 1.99 1.82 0.00 1.71 0.00 0.00 1.62 0.00 0.00 2.88 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.43 1.59 7.81 198 Q 7.95 4.00 0.00 2.28 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.49 2.50 0.00 199 A 8.04 3.95 1.38 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 0.00 0.00 0.00 200 E 8.12 3.83 0.00 2.05 2.16 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 2.29 2.30 0.00 201 N 8.56 4.22 0.00 2.82 2.93 0.00 0.00 6.81 6.70 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 0.00 202 L 8.05 3.90 0.00 1.77 1.86 0.91 1.16 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 0.00 203 R 8.49 4.10 0.00 2.00 2.11 0.00 3.19 0.00 0.00 3.26 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.51 0.00 204 A 8.13 3.97 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 0.00 205 I 7.74 3.61 2.08 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 1.46 0.71 0.90 0.00 0.00 206 Q 8.26 4.01 0.00 2.09 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.57 0.00 207 E 8.09 4.00 0.00 2.23 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 0.00 2.30 2.31 0.00 208 K 8.10 3.86 0.00 1.91 2.05 0.00 1.61 0.00 0.00 1.59 0.00 0.00 3.04 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.53 7.81 209 E 8.39 4.02 0.00 2.09 2.11 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 2.45 2.36 0.00 210 G 8.36 3.71 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 0.00 0.00 0.00 211 Q 8.06 4.22 0.00 2.28 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.75 0.00 0.00 0.00 0.00 0.00 2.38 2.53 0.00 212 L 8.16 3.98 0.00 1.88 1.73 0.97 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 213 Q 8.31 3.98 0.00 2.08 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.75 0.00 0.00 0.00 0.00 0.00 2.39 2.68 0.00 214 Q 8.11 3.95 0.00 2.28 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.80 0.00 0.00 0.00 0.00 0.00 2.37 2.43 0.00 215 E 8.55 3.97 0.00 2.30 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 2.34 2.41 0.00 216 A 8.41 4.05 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 V 7.75 3.82 2.24 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 1.15 0.00 0.00 1.00 0.00 0.00 218 A 8.00 4.14 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 0.00 219 E 8.25 3.82 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 2.33 2.32 0.00 220 Y 7.57 4.14 0.00 3.13 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 221 E 8.06 3.66 0.00 2.12 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 2.41 2.67 0.00 222 E 8.19 3.84 0.00 2.13 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 2.28 2.50 0.00 223 K 8.43 3.73 0.00 1.64 1.36 0.00 1.66 0.00 0.00 1.51 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.56 1.52 7.81 224 L 7.36 3.85 0.00 1.16 1.51 0.85 0.33 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 0.00 225 K 7.93 4.09 0.00 1.84 1.81 0.00 1.69 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.48 7.81 226 T 7.66 4.31 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 227 L 7.62 3.86 0.00 1.95 1.90 0.98 0.62 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 0.00 228 T 8.00 3.88 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 1.25 0.00 0.00 229 V 7.62 3.67 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.92 0.00 0.00 230 E 8.01 4.07 0.00 2.00 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 2.35 2.51 0.00 231 V 7.07 4.03 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 0.77 0.00 0.00 0.99 0.00 0.00 232 Q 7.65 4.20 0.00 2.07 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 7.12 0.00 0.00 0.00 0.00 0.00 2.63 2.69 0.00 233 E 8.09 3.99 0.00 2.03 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 2.33 2.49 0.00 *235 V 7.73 4.04 2.30 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 1.11 0.00 0.00 0.92 0.00 0.00 236 K 7.95 3.89 0.00 1.94 2.06 0.00 1.88 0.00 0.00 1.72 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.49 1.47 7.81 237 N 8.24 4.51 0.00 2.79 2.92 0.00 0.00 7.08 6.98 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 0.00 238 Y 7.91 4.97 0.00 3.00 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *240 K 8.02 4.30 0.00 1.97 1.89 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.35 1.70 7.81 241 E 7.87 4.27 0.00 1.97 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 2.26 2.46 0.00 242 V 7.25 3.44 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 -0.09 0.00 0.00 0.23 0.00 0.00 243 F 6.93 4.69 0.00 3.01 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 0.00 244 P 0.00 4.45 0.00 2.04 1.99 0.00 3.73 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.14 0.00 * Residues marked with a * may have inaccurate shift predictions.