NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.3159 8.2493 123.5618 51.0904 21.1391 176.1145 4 S 4.5224 7.5785 110.3866 55.3413 66.7102 172.7471 5 F 5.3450 9.3380 122.0965 55.0731 42.1070 174.5285 6 P 4.7629 0.0000 0.0000 62.4841 31.7112 176.4682 7 T 4.6731 8.4684 112.8932 61.9327 70.5286 174.4035 8 R 4.9043 7.7719 123.0365 54.8533 33.7817 173.3506 9 V 4.5569 8.5032 125.9614 61.1580 34.3753 173.5807 10 Y 5.1296 8.7914 124.9996 56.1550 40.9204 174.4557 11 L 4.8262 8.7954 123.9562 52.8334 44.5927 175.2079 12 L 5.5833 8.3903 125.6615 52.0245 45.0962 175.2962 13 R 4.5999 8.7621 127.2800 55.6349 31.7495 175.1160 14 H 4.3949 8.5175 120.9665 56.0008 29.5679 174.4887 15 A 4.6705 8.1906 121.1714 51.1578 19.3804 177.4240 16 K 3.9081 8.6328 117.8108 57.2279 33.2476 175.9567 17 A 4.7446 7.9848 122.6171 49.4936 22.1325 175.9287 18 A 4.2666 8.2063 121.3464 51.7963 19.2019 177.9518 19 W 4.1985 8.7823 119.5992 55.6247 30.1282 176.4976 20 A 3.9738 8.8332 124.0400 52.7573 18.0061 177.5437 21 A 4.3559 8.3642 123.6425 50.5832 19.5492 175.2252 22 P 4.4607 0.0000 0.0000 64.5130 31.6483 175.5783 23 G 4.3587 9.2696 116.2154 45.9214 0.0000 173.5707 24 E 4.0098 7.1276 119.8416 55.8340 30.4420 176.7174 25 R 4.2412 8.4377 124.3322 55.7100 31.1224 176.9779 26 D 4.4398 9.0185 120.8761 57.6890 40.8439 178.7312 27 F 3.7124 8.2447 120.5148 61.1737 39.2146 175.9997 28 D 4.6079 7.7091 114.1904 53.6024 40.6340 176.3163 29 R 4.0383 7.1287 121.7701 56.0843 30.4914 176.5678 30 G 3.8522 8.3896 112.6037 45.5822 0.0000 172.3607 31 L 4.3587 9.2714 123.9063 54.9836 42.8209 175.7547 32 N 4.7101 7.8666 119.1077 51.3937 41.4182 174.8968 33 E 4.0757 9.3563 118.6945 60.1301 29.3019 178.5132 34 A 4.1363 8.1893 119.5333 55.6163 18.5902 179.8387 35 G 3.5843 7.8096 104.6244 47.2068 0.0000 175.8742 36 F 4.2567 9.7549 119.7249 60.3208 38.9857 177.6027 37 A 4.1289 8.5637 120.7250 55.4421 18.1233 179.3740 38 E 3.9501 8.5886 117.2126 59.7293 29.4716 179.4979 39 A 4.3375 8.1040 121.4989 53.7665 18.4068 179.4203 40 E 3.8278 7.8795 117.0753 59.5221 29.8095 178.7668 41 I 3.6563 7.5349 119.4473 64.4703 37.0894 178.5895 42 I 3.6903 7.5958 120.2788 64.2387 37.1413 177.9794 43 A 2.5800 7.8435 121.6127 55.1005 17.8547 179.4523 44 D 4.0037 8.1087 117.1779 57.1925 40.7342 178.6985 45 L 4.0547 7.9136 120.6370 58.2988 41.9180 179.0331 46 A 4.0822 8.0261 120.3564 54.8364 18.1303 179.4237 47 A 3.4901 7.4251 119.1456 54.7214 18.0808 179.3339 48 D 4.1954 7.7991 117.2257 57.6038 41.0733 178.7055 49 R 3.9357 7.1864 114.8097 55.3009 30.5647 176.4250 50 R 3.8890 7.2565 116.7689 57.6865 28.2864 176.2331 51 Y 5.1778 7.9360 112.1228 56.8963 37.4590 177.0303 52 R 3.6823 7.9619 120.2258 55.1101 31.0951 173.7889 53 P 5.4531 0.0000 0.0000 61.4654 32.5809 175.6134 54 D 4.5747 8.3425 119.5789 56.6036 42.2092 176.3951 55 L 4.9135 7.6339 120.0463 53.5618 45.9692 174.5296 56 I 4.4195 9.1690 127.8759 59.5945 39.4223 174.4124 57 L 4.8742 8.1573 127.1776 53.2831 43.6354 175.5454 58 S 4.9102 8.3753 117.8865 55.9812 66.0531 173.1366 59 S 4.9666 9.0514 121.5673 58.1211 62.3609 174.6673 60 T 4.0247 8.9866 115.4099 64.1304 69.3173 174.5279 61 A 2.5947 7.8146 123.5392 51.7105 20.0604 178.0351 62 A 3.7509 7.3916 124.9737 55.1350 18.4271 180.7852 63 R 3.7090 7.6228 114.0579 59.6774 29.4670 178.7973 64 C 4.0998 7.8533 116.9689 62.4776 28.1979 176.1369 65 R 4.0858 8.0474 119.7002 59.4593 29.6893 179.1527 66 Q 4.3386 8.4598 118.1113 58.9007 28.4822 178.8228 67 T 3.9986 7.7349 116.4119 66.7673 68.9483 176.5499 68 T 3.9881 8.3071 118.0904 66.9292 68.4570 176.6007 69 Q 4.0991 8.8120 119.8814 58.9578 28.2304 178.4192 70 A 4.0594 8.1494 121.7194 55.5266 18.1034 179.6344 71 W 4.2094 8.2092 115.3917 59.3459 29.2980 178.4403 72 Q 4.2914 8.3283 117.3279 58.0597 27.9903 177.8661 73 R 4.2613 7.9996 118.6513 58.4074 30.4887 178.2744 74 A 3.8169 7.5769 120.0043 51.4885 18.5397 177.9718 75 F 4.3372 8.0757 111.3516 57.5203 39.2362 178.2971 *79 I 3.9767 8.6899 117.3611 61.2944 39.0709 175.2809 80 D 4.5251 8.1142 124.2204 54.5916 41.5069 175.4181 81 I 4.8463 8.2214 123.9178 59.4618 40.8221 175.3605 82 V 4.3159 8.0889 124.6735 61.7923 35.0262 173.0349 83 Y 5.2179 8.6490 124.9637 56.8586 39.8833 175.7321 84 I 4.4123 8.6138 123.2281 60.3479 40.5865 175.6381 85 D 4.6395 9.1195 127.2967 57.0281 40.8170 177.6747 86 E 3.8184 8.1793 120.3046 56.5189 30.2903 176.6078 *88 Y 4.4420 7.6652 117.9219 58.7371 40.3452 174.1006 89 N 3.7013 7.9913 123.7570 54.4131 36.9592 173.2072 90 A 4.4769 7.2341 120.6492 51.3401 19.9170 178.4661 91 R 4.0268 8.5553 120.5878 59.3540 30.4749 178.2135 92 S 4.3619 7.7038 111.9361 58.0959 63.5494 174.2158 93 E 4.0081 8.6339 120.6153 58.4774 29.8265 176.3721 94 T 4.6541 7.3858 107.0463 59.5951 72.0968 173.3039 95 Y 4.7483 8.2342 116.8010 57.9742 38.2758 177.6334 96 L 3.9579 7.6873 121.7459 58.1801 41.2259 179.4462 97 S 4.3064 8.0798 114.1763 60.8906 62.6581 176.3641 98 L 4.0100 7.8946 121.5475 57.7488 41.7295 179.2356 99 I 3.7628 7.6577 118.9144 64.4295 37.0528 178.1346 100 A 4.2640 7.7610 118.8022 54.1678 18.2837 178.9743 101 A 4.1320 7.5833 118.3616 54.0910 20.1644 178.3992 102 Q 4.3327 7.8246 119.3765 55.1838 27.3167 176.9033 103 T 4.7263 7.5590 106.3146 62.7789 69.8559 175.8201 104 E 4.9623 8.1592 120.0801 55.9118 30.6373 174.9097 105 V 4.2113 7.6222 119.4284 61.0008 33.4500 176.0984 106 Q 3.0331 8.3681 129.0130 58.4190 29.7227 175.4381 107 S 5.2901 8.7161 114.0401 56.5512 66.5815 173.0099 108 V 5.0489 8.0082 120.1926 59.7194 35.7617 173.3066 *110 L 4.1808 8.2752 118.6004 54.7410 43.2016 176.5590 111 V 4.6699 8.2151 124.5202 60.3637 32.5406 173.8160 112 G 4.1409 7.8846 119.2808 45.3281 0.0000 168.6120 113 H 5.3412 8.7246 118.7517 53.7147 31.9038 173.6801 114 N 4.5359 8.4240 119.4124 52.5120 39.1428 173.9251 115 P 4.3763 0.0000 0.0000 64.9529 32.1291 178.5854 116 T 4.2380 7.6302 114.0500 63.8340 68.5138 174.9957 *118 E 4.2958 8.2964 124.4217 56.1999 31.5355 177.6617 119 A 4.0201 8.1928 120.7353 55.2569 18.0381 179.4679 120 T 3.7570 7.6758 113.5422 66.8558 68.6737 175.9762 121 L 4.1215 7.8638 120.0106 58.2519 42.4478 177.8725 122 E 4.1315 8.2866 118.9533 59.3197 29.2389 178.8928 123 A 4.3958 7.8091 118.4036 52.4854 18.8290 178.3135 *125 I 4.0390 7.8591 115.3883 61.2756 39.7856 176.6146 126 G 4.0644 8.3696 108.7173 45.7362 0.0000 174.3329 127 E 3.8691 8.6940 119.6248 59.2022 29.2716 179.5117 128 D 4.2482 7.9184 119.4116 57.3507 41.0968 178.2588 129 L 3.9840 7.8294 120.3335 57.8197 42.1229 178.4930 130 L 3.9160 8.1362 120.5599 58.5642 41.8490 178.7391 131 H 4.2131 8.2460 114.7861 58.8013 28.6656 177.4092 132 A 4.0992 7.8832 121.6590 54.9683 18.3060 179.1339 133 A 4.3063 7.9576 118.2327 53.1388 19.6604 177.4534 134 L 4.3959 8.1674 117.5160 52.1360 42.3762 175.2825 135 P 4.2909 0.0000 0.0000 64.1221 31.7687 177.6441 136 S 4.5992 8.2271 110.9175 57.6481 63.6846 174.8674 137 G 3.7002 7.8174 107.5233 44.7566 0.0000 172.9773 138 F 4.5383 8.6989 124.1573 55.9762 39.8138 174.8624 139 P 4.6927 0.0000 0.0000 61.5842 32.1938 176.1584 140 T 4.4498 8.2986 110.3268 62.9184 68.7375 174.2504 141 S 4.0708 9.1377 119.4925 58.2525 62.1973 169.9740 142 G 3.9327 8.1246 106.6713 46.6843 0.0000 172.8767 143 L 5.1823 7.9209 123.3601 53.0239 45.4683 174.7869 144 A 4.8039 8.8174 128.4040 50.2079 21.8073 175.3960 145 V 4.5346 8.4535 121.7329 61.0362 33.9418 174.4672 146 L 5.4639 8.7132 127.4839 53.1353 45.5132 175.4792 147 D 5.7505 8.9057 121.7563 51.6181 44.9922 175.7217 148 Q 3.9728 8.3158 119.0767 55.5940 30.7495 175.6695 149 D 4.5024 7.6501 118.8256 55.0283 40.8427 176.2808 *156 K 4.0215 8.1349 125.3188 55.5852 32.2921 173.7351 157 N 4.3141 7.9677 119.8026 53.3980 40.1753 173.9140 158 R 4.6195 7.7973 119.5141 54.4472 33.0365 174.0790 159 W 4.6241 8.6780 120.7431 56.9524 30.1795 175.7377 160 R 4.7789 9.6080 123.1175 54.0706 32.8300 174.9248 161 L 4.6271 8.7456 126.2405 55.2164 42.2732 176.2763 162 I 4.6250 8.2487 117.7998 61.0233 39.8197 174.7807 163 D 4.6120 7.6148 119.3217 53.5558 44.5573 174.2738 164 F 5.0509 8.8425 124.9545 56.5797 42.1222 173.5503 165 L 4.8086 8.3115 126.5294 53.6037 43.3526 175.7171 166 A 4.9478 8.3286 123.2585 50.0877 22.4921 174.3884 167 P 4.4025 0.0000 0.0000 62.8632 31.5347 176.6357 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 A 8.25 4.32 1.19 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 0.00 0.00 4 S 7.58 4.52 0.00 4.01 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 F 9.34 5.35 0.00 3.22 2.90 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 6 P 0.00 4.76 0.00 2.18 1.97 0.00 3.93 0.00 0.00 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.04 0.00 7 T 8.47 4.67 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 8 R 7.77 4.90 0.00 1.94 1.60 0.00 2.92 0.00 0.00 2.56 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 1.33 0.00 9 V 8.50 4.56 1.49 0.00 0.00 0.00 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 0.15 0.00 0.00 10 Y 8.79 5.13 0.00 2.75 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 L 8.80 4.83 0.00 1.76 1.59 0.97 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 12 L 8.39 5.58 0.00 1.44 1.25 1.09 -0.12 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 13 R 8.76 4.60 0.00 1.55 1.99 0.00 3.45 0.00 0.00 3.35 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.45 0.00 14 H 8.52 4.39 0.00 3.24 3.35 0.00 5.51 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 A 8.19 4.67 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 K 8.63 3.91 0.00 1.67 1.69 0.00 1.63 0.00 0.00 1.84 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.50 1.47 7.81 17 A 7.98 4.74 0.94 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 18 A 8.21 4.27 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 W 8.78 4.20 0.00 3.31 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 20 A 8.83 3.97 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 21 A 8.36 4.36 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 P 0.00 4.46 0.00 2.07 2.04 0.00 3.67 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.10 0.00 23 G 9.27 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 E 7.13 4.01 0.00 1.79 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 2.35 2.32 0.00 25 R 8.44 4.24 0.00 2.00 1.92 0.00 3.22 0.00 0.00 3.28 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.65 0.00 26 D 9.02 4.44 0.00 2.89 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 27 F 8.24 3.71 0.00 2.68 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 28 D 7.71 4.61 0.00 2.87 2.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 R 7.13 4.04 0.00 1.85 1.73 0.00 3.31 0.00 0.00 3.32 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.55 0.00 30 G 8.39 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 0.00 0.00 0.00 31 L 9.27 4.36 0.00 1.46 0.13 0.87 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 32 N 7.87 4.71 0.00 2.58 2.73 0.00 0.00 6.40 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 E 9.36 4.08 0.00 2.15 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 2.46 2.49 0.00 34 A 8.19 4.14 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 G 7.81 3.58 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 F 9.75 4.26 0.00 3.29 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 A 8.56 4.13 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 38 E 8.59 3.95 0.00 2.12 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.53 0.00 39 A 8.10 4.34 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.88 3.83 0.00 2.14 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 2.27 2.31 0.00 41 I 7.53 3.66 1.88 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 1.52 0.44 0.91 0.00 0.00 42 I 7.60 3.69 2.02 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.12 1.19 0.00 0.00 43 A 7.84 2.58 0.73 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 0.00 0.00 44 D 8.11 4.00 0.00 2.66 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 L 7.91 4.05 0.00 1.88 1.84 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 46 A 8.03 4.08 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 A 7.43 3.49 0.43 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 48 D 7.80 4.20 0.00 2.75 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 49 R 7.19 3.94 0.00 0.98 0.77 0.00 3.24 0.00 0.00 3.25 7.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.47 0.00 50 R 7.26 3.89 0.00 1.90 2.08 0.00 3.32 0.00 0.00 3.18 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.68 0.00 51 Y 7.94 5.18 0.00 3.08 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 R 7.96 3.68 0.00 2.13 1.98 0.00 3.38 0.00 0.00 3.33 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.34 0.00 53 P 0.00 5.45 0.00 2.21 2.23 0.00 2.99 0.00 0.00 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.67 0.00 54 D 8.34 4.57 0.00 2.66 2.70 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 55 L 7.63 4.91 0.00 1.64 1.37 0.89 0.94 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 56 I 9.17 4.42 1.64 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.63 0.61 0.00 0.00 57 L 8.16 4.87 0.00 1.37 1.40 0.82 0.61 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 58 S 8.38 4.91 0.00 3.61 3.25 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 59 S 9.05 4.97 0.00 4.05 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 60 T 8.99 4.02 4.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 61 A 7.81 2.59 1.09 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 62 A 7.39 3.75 1.09 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 63 R 7.62 3.71 0.00 1.86 2.20 0.00 2.44 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.42 0.00 64 C 7.85 4.10 0.00 3.17 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 65 R 8.05 4.09 0.00 1.93 1.89 0.00 2.92 0.00 0.00 2.85 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.74 0.00 66 Q 8.46 4.34 0.00 2.05 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.82 0.00 0.00 0.00 0.00 0.00 2.49 2.52 0.00 67 T 7.73 4.00 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 68 T 8.31 3.99 4.48 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 1.14 0.00 0.00 69 Q 8.81 4.10 0.00 2.13 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.68 0.00 0.00 0.00 0.00 0.00 2.60 2.71 0.00 70 A 8.15 4.06 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 W 8.21 4.21 0.00 3.50 3.37 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 72 Q 8.33 4.29 0.00 2.31 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.89 0.00 0.00 0.00 0.00 0.00 2.46 2.48 0.00 73 R 8.00 4.26 0.00 1.87 1.96 0.00 3.16 0.00 0.00 3.35 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.95 0.00 74 A 7.58 3.82 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 F 8.08 4.34 0.00 2.76 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *79 I 8.69 3.98 1.78 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 1.22 0.36 0.91 0.00 0.00 80 D 8.11 4.53 0.00 2.68 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 I 8.22 4.85 1.79 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 1.19 0.29 0.34 0.00 0.00 82 V 8.09 4.32 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 0.88 0.00 0.00 0.87 0.00 0.00 83 Y 8.65 5.22 0.00 2.88 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 84 I 8.61 4.41 1.87 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.11 0.94 0.00 0.00 85 D 9.12 4.64 0.00 2.69 2.77 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 86 E 8.18 3.82 0.00 2.04 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 2.45 2.31 0.00 *88 Y 7.67 4.44 0.00 3.14 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 89 N 7.99 3.70 0.00 1.98 2.54 0.00 0.00 7.17 7.96 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 90 A 7.23 4.48 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 R 8.56 4.03 0.00 1.81 1.98 0.00 3.21 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 92 S 7.70 4.36 0.00 4.00 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 93 E 8.63 4.01 0.00 2.08 2.15 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 2.32 2.23 0.00 94 T 7.39 4.65 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 1.16 0.00 0.00 95 Y 8.23 4.75 0.00 2.95 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 96 L 7.69 3.96 0.00 1.65 1.77 0.94 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 97 S 8.08 4.31 0.00 3.89 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 98 L 7.89 4.01 0.00 1.75 1.66 0.80 0.72 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 99 I 7.66 3.76 1.97 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.02 0.80 0.00 0.00 100 A 7.76 4.26 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 0.00 101 A 7.58 4.13 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 0.00 102 Q 7.82 4.33 0.00 2.13 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.80 0.00 0.00 0.00 0.00 0.00 2.61 2.39 0.00 103 T 7.56 4.73 4.30 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 1.35 0.00 0.00 104 E 8.16 4.96 0.00 2.00 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 2.28 2.32 0.00 105 V 7.62 4.21 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 0.90 0.00 0.00 0.91 0.00 0.00 106 Q 8.37 3.03 0.00 1.61 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.61 0.00 0.00 0.00 0.00 0.00 2.29 2.07 0.00 107 S 8.72 5.29 0.00 3.77 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 0.00 108 V 8.01 5.05 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 1.11 0.00 0.00 0.83 0.00 0.00 *110 L 8.28 4.18 0.00 1.40 1.19 0.80 0.47 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 0.00 111 V 8.22 4.67 1.87 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 1.29 0.00 0.00 0.53 0.00 0.00 112 G 7.88 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 H 8.72 5.34 0.00 3.14 3.19 0.00 5.66 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 N 8.42 4.54 0.00 2.70 2.73 0.00 0.00 7.00 8.02 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 0.00 115 P 0.00 4.38 0.00 2.15 2.26 0.00 3.62 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.92 0.00 116 T 7.63 4.24 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 0.42 0.00 0.00 *118 E 8.30 4.30 0.00 2.20 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 2.34 2.47 0.00 119 A 8.19 4.02 1.34 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 0.00 0.00 0.00 120 T 7.68 3.76 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 121 L 7.86 4.12 0.00 1.84 1.89 1.03 1.08 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 0.00 122 E 8.29 4.13 0.00 2.23 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.34 0.00 123 A 7.81 4.40 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 *125 I 7.86 4.04 1.93 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.68 1.03 0.00 0.00 126 G 8.37 4.06 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 E 8.69 3.87 0.00 2.02 2.43 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 2.32 2.34 0.00 128 D 7.92 4.25 0.00 2.70 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 0.00 129 L 7.83 3.98 0.00 1.69 1.67 0.94 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 130 L 8.14 3.92 0.00 1.81 1.71 1.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 131 H 8.25 4.21 0.00 3.37 3.32 0.00 5.73 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 A 7.88 4.10 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 A 7.96 4.31 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 134 L 8.17 4.40 0.00 1.53 1.56 0.34 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 135 P 0.00 4.29 0.00 1.99 2.06 0.00 3.53 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 1.97 2.01 0.00 136 S 8.23 4.60 0.00 3.93 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 0.00 137 G 7.82 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 0.00 138 F 8.70 4.54 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 0.00 139 P 0.00 4.69 0.00 2.35 2.02 0.00 3.79 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.08 0.00 140 T 8.30 4.45 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 141 S 9.14 4.07 0.00 4.11 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 0.00 142 G 8.12 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 0.00 143 L 7.92 5.18 0.00 1.73 1.31 0.92 1.35 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 0.00 144 A 8.82 4.80 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 0.00 145 V 8.45 4.53 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 0.58 0.00 0.00 0.46 0.00 0.00 146 L 8.71 5.46 0.00 1.40 1.64 0.82 1.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 147 D 8.91 5.75 0.00 2.64 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 Q 8.32 3.97 0.00 1.84 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 5.82 0.00 0.00 0.00 0.00 0.00 1.16 1.95 0.00 149 D 7.65 4.50 0.00 2.78 3.02 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 *156 K 8.13 4.02 0.00 1.72 1.76 0.00 1.77 0.00 0.00 1.62 0.00 0.00 2.85 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.42 7.81 157 N 7.97 4.31 0.00 2.61 2.55 0.00 0.00 7.08 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 0.00 158 R 7.80 4.62 0.00 1.88 1.93 0.00 3.04 0.00 0.00 3.34 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.63 0.00 159 W 8.68 4.62 0.00 3.26 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 0.00 160 R 9.61 4.78 0.00 1.72 1.84 0.00 3.32 0.00 0.00 3.11 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.69 0.00 161 L 8.75 4.63 0.00 1.71 1.63 1.08 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 162 I 8.25 4.62 1.94 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 1.20 0.92 1.01 0.00 0.00 163 D 7.61 4.61 0.00 2.91 2.53 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 0.00 164 F 8.84 5.05 0.00 3.03 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 0.00 165 L 8.31 4.81 0.00 1.65 1.60 1.08 0.66 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 0.00 166 A 8.33 4.95 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 0.00 167 P 0.00 4.40 0.00 2.10 2.01 0.00 3.78 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.12 0.00 * Residues marked with a * may have inaccurate shift predictions.