NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3305 8.3149 120.1428 55.4125 33.5324 175.4086 2 P 4.3620 0.0000 0.0000 61.6790 32.1759 176.4818 3 G 3.6029 9.0462 111.0572 48.3439 0.0000 175.3604 4 A 3.9778 8.2426 122.2328 55.7179 18.2196 178.6960 5 M 3.9106 7.4788 113.5831 57.5942 31.7542 176.6873 6 Y 4.8644 8.2189 114.0180 57.0497 40.3871 176.9678 7 R 4.1128 7.9586 116.0879 57.2123 29.9754 175.7851 8 N 5.1180 7.3609 116.3134 52.1266 40.5103 175.4338 9 S 4.6731 8.3106 118.3884 58.1077 62.6787 175.0585 10 S 4.4479 7.7534 114.6425 59.4344 64.2557 175.1059 11 K 4.3081 7.7450 119.4936 54.6110 32.7722 174.2608 12 P 4.4416 0.0000 0.0000 62.2771 31.8618 176.0170 13 A 4.3577 8.4342 122.8128 52.1699 18.8311 176.7574 14 Y 4.8406 8.7921 124.3355 56.1957 39.4537 175.4894 15 T 4.5051 8.0439 112.9350 61.0626 71.7307 175.0086 16 R 4.2257 7.8039 121.8533 56.2569 28.8885 177.1542 17 R 3.9125 8.2853 123.1904 58.2238 30.3681 178.7619 18 E 4.0100 7.8082 114.5609 57.8820 29.6838 176.7112 19 Y 4.8195 7.7525 114.9696 57.2104 40.0391 175.2620 20 I 4.6322 7.1894 119.7060 59.2727 39.4931 175.0564 21 S 4.6430 8.2637 117.7980 57.7362 65.9484 173.5177 22 G 3.8130 8.8740 108.0090 46.3241 0.0000 173.4030 23 I 3.9998 7.6633 120.5661 59.4421 37.6048 174.5412 24 P 4.3504 0.0000 0.0000 62.5649 31.8245 176.4528 25 G 3.8168 8.2752 109.5139 44.7793 0.0000 173.6770 26 K 4.0985 8.3322 122.6080 56.1684 32.7835 177.2254 27 K 4.2340 8.7719 123.4337 57.2993 32.6889 177.1087 28 I 3.8139 7.6819 119.9573 61.4047 37.1664 175.6177 29 A 4.1305 10.4990 129.7395 54.8197 18.3669 177.1054 30 Q 4.7628 7.4430 110.7253 55.0942 33.1778 174.1991 31 F 4.5413 8.9716 115.8104 57.3543 42.1646 174.9597 32 D 5.5613 8.3992 118.1596 52.8073 42.7963 175.6157 33 M 4.8330 9.2861 122.4483 54.1224 36.4364 176.1896 34 G 3.3576 8.9043 106.5523 46.4473 0.0000 176.6023 35 N 4.6206 8.6015 113.6364 52.0389 36.8934 175.3073 36 N 4.6880 8.1130 116.0338 53.8131 38.3185 177.5579 37 G 3.6143 8.0280 107.9961 47.8437 0.0000 173.9854 38 A 4.4698 7.6879 121.6331 50.8686 20.1546 176.7666 39 G 4.0294 8.0973 108.7176 43.2393 0.0000 172.8850 40 P 4.3071 0.0000 0.0000 62.6830 28.8029 176.8411 41 T 4.6333 7.9742 115.8926 61.2635 69.6045 174.5334 42 Y 4.7248 8.0056 118.1341 56.8890 40.4398 174.6895 43 P 4.4024 0.0000 0.0000 65.1726 32.0107 176.7043 44 A 5.6977 8.0630 119.6241 49.8152 21.7238 176.1558 45 Q 4.5657 8.5195 121.5502 53.8502 31.9692 173.5884 46 V 4.9227 8.2502 126.4869 61.4716 34.4781 174.1410 47 E 5.0343 9.8089 124.8092 54.4621 34.4845 174.3104 48 L 4.2876 8.0087 124.0704 53.3302 44.0589 175.1403 49 V 4.6863 8.5665 127.6739 60.9013 33.0175 175.0983 50 V 3.9579 8.3223 128.6923 63.1104 32.4178 175.8685 51 E 4.6204 8.4521 125.5576 56.1260 30.1029 176.0695 52 K 4.5757 7.5456 117.8503 54.2105 36.2175 173.7814 53 P 4.6925 0.0000 0.0000 63.0556 32.0597 175.9762 54 V 4.6072 8.8199 116.4338 60.5833 36.8771 172.9738 55 Q 5.0651 8.8094 120.3918 54.3828 31.2694 175.1931 56 I 4.6669 8.6163 125.2778 59.1889 39.8355 175.7703 57 R 4.4951 8.6322 126.9440 56.1163 30.7712 177.7028 58 H 4.1730 8.8526 117.8309 58.8472 28.0809 177.4662 59 N 4.0739 7.9479 118.9747 56.2759 38.4118 176.7395 60 A 3.9841 7.8452 121.3212 55.1035 18.5101 179.1585 61 L 3.8860 7.8855 117.4526 58.1114 41.7217 179.3555 62 E 3.8354 8.0862 118.5137 59.4326 29.7410 178.7961 63 A 3.9768 8.1752 120.4704 54.9760 18.2411 179.5573 64 A 4.0104 8.8062 119.8415 55.1459 18.5530 179.8459 65 R 3.8661 8.8887 117.7649 59.9308 30.2214 178.2937 66 V 3.5416 8.5552 117.9503 66.2233 31.1882 177.5154 67 A 3.9057 7.8988 119.8035 55.2796 18.3604 179.3121 68 A 4.3592 7.6560 120.3131 54.5799 18.8351 179.4073 69 N 3.9195 8.2848 115.5898 56.7232 38.8832 176.9618 70 R 3.8192 8.4811 119.8140 59.1064 30.5344 176.5057 71 Y 4.2356 7.6335 118.6012 59.1659 39.1418 177.2267 72 V 3.1965 7.6924 116.6341 62.3842 31.3499 176.7898 73 Q 4.5540 7.3340 120.2849 55.8645 27.6011 175.2216 74 N 4.7191 7.3453 112.5276 52.8838 40.9356 174.0914 75 S 4.4978 7.7873 111.1908 58.1921 65.0100 174.9580 76 G 3.9659 8.1943 107.2138 45.4569 0.0000 174.1308 77 A 3.9380 8.4128 124.7740 54.6774 18.3570 179.0873 78 A 4.6340 7.6188 116.3977 51.4663 19.6305 176.1423 79 A 4.1686 8.0597 123.2499 53.8771 19.0344 178.7128 80 N 4.7125 8.2646 118.8493 52.3535 37.8579 173.1406 81 Y 4.8131 7.0782 120.6500 55.8909 41.2834 172.8452 82 K 5.1498 8.3621 118.8492 55.2370 36.3095 174.7211 83 F 5.8512 9.4930 125.9830 56.6626 42.2112 173.9272 84 R 5.2643 9.5317 124.6925 54.4394 34.1015 174.2738 85 I 4.6088 8.3528 124.2070 59.3044 38.4869 175.4502 86 R 4.4063 8.5411 126.4451 57.4545 30.0249 176.9206 87 K 4.7157 7.8342 119.1805 55.0406 33.8319 175.6274 88 F 4.6700 8.5064 120.0410 54.7867 41.8894 174.5413 89 P 5.1927 0.0000 0.0000 62.8046 29.1844 175.3138 90 F 4.5977 8.2492 125.0985 60.2821 40.7176 175.2203 91 H 4.6051 8.3611 119.4363 55.9522 30.5283 174.8317 92 V 4.4167 8.7144 127.9353 62.7227 32.2784 175.2204 93 I 4.7426 8.8040 121.1539 59.1072 40.4752 174.9073 94 R 5.4305 8.3324 120.8229 54.1688 32.8783 174.4681 95 E 4.5198 8.2359 118.0684 55.2967 33.2526 174.4364 96 N 4.7504 8.8012 127.3295 52.3923 37.8635 174.1209 97 K 4.2804 7.5878 124.5824 54.5737 31.8580 175.9355 *109 D 4.3293 7.7720 119.7298 54.7843 41.8226 173.5421 110 G 4.0664 8.1085 115.1006 45.2045 0.0000 171.8036 111 M 4.5704 7.9555 120.1100 53.9637 33.9310 176.3569 112 R 3.8974 8.0209 119.5252 57.3833 31.3959 176.1448 113 A 3.7936 8.3672 125.3601 52.8671 15.5993 174.7782 114 P 5.0995 0.0000 0.0000 61.1942 32.7823 176.7176 115 F 3.8947 8.3761 122.1287 58.6943 39.3001 174.9686 116 G 3.9842 8.0147 116.0063 46.0021 0.0000 171.7034 117 K 4.9186 8.3001 117.6575 53.9302 35.7170 174.1571 118 P 4.7629 0.0000 0.0000 63.9015 31.1266 176.3927 119 V 4.2808 8.5844 115.9338 60.9871 34.3062 175.9869 120 G 3.8779 7.1797 106.2283 45.9631 0.0000 171.4904 121 T 5.2359 7.4581 107.9739 60.5353 72.9838 172.3504 122 A 5.0980 8.9875 122.4723 50.8365 23.6720 174.5990 123 A 5.0444 8.8991 120.9350 50.2607 21.7730 176.0516 124 R 4.6905 8.7720 122.0401 55.4237 31.0185 176.0054 125 V 4.4086 8.5394 124.9284 61.2829 34.1641 174.3888 126 H 4.7192 8.9591 124.7505 53.9687 30.0445 174.7876 127 G 3.9183 8.5746 111.2961 47.7317 0.0000 173.3413 128 A 3.9133 9.9161 127.2381 51.6450 18.2495 178.0796 129 N 4.7596 8.3569 113.8083 53.0900 40.3069 173.7840 130 H 5.0081 8.1792 116.4840 54.2445 29.8222 174.3839 131 I 3.7569 8.4374 124.8731 62.7756 39.1904 175.4703 132 F 5.3490 7.6720 119.0495 55.5937 42.8542 174.6750 133 I 5.0442 9.0067 122.2715 59.7947 40.5356 174.2325 134 A 5.4265 9.4736 128.9048 49.9586 22.5972 175.2059 135 W 5.2621 9.0030 118.9506 54.9359 32.6558 175.1008 136 V 4.9164 8.7445 123.7553 60.0109 35.0281 174.4008 137 N 5.0451 8.9471 118.1859 51.4667 40.4823 171.3262 138 P 4.3991 0.0000 0.0000 62.0838 31.6463 176.5917 139 D 4.6843 9.0792 123.4558 52.1636 42.3168 176.1012 140 P 4.5328 0.0000 0.0000 63.1856 29.1834 176.8106 141 N 4.6338 7.7872 118.5351 54.2635 39.3269 176.9120 142 V 3.0831 7.3294 120.5158 64.4757 31.0391 178.0694 143 E 3.9376 7.6937 118.1056 59.0091 29.2413 178.1792 144 E 4.0121 8.1654 119.2025 58.6509 29.6335 178.3717 145 A 3.8995 7.7018 120.1500 54.1246 18.3552 178.7728 146 W 4.7726 7.7123 116.9289 58.4847 29.5433 178.5920 147 R 4.0202 7.5586 117.5686 58.8560 29.5767 177.9802 148 R 4.1885 7.8672 116.8277 57.8603 30.5727 178.3799 149 A 4.2536 7.8416 121.7951 54.9068 18.7305 178.7325 150 K 4.2922 7.9873 111.9449 57.7098 32.6616 177.4098 151 M 4.2116 7.5611 118.5870 57.0473 32.4487 176.8068 152 K 4.6306 7.8098 116.3823 55.8906 32.7449 175.9733 153 V 4.5552 7.4591 110.9299 59.5009 35.1403 175.6598 154 T 3.9877 8.8621 120.4120 66.3219 68.3335 173.1943 155 P 4.4772 0.0000 0.0000 62.8565 32.1958 175.3618 156 T 4.4943 8.0820 114.9010 63.0556 70.1312 174.0900 157 I 5.0279 8.1270 123.5418 59.6670 41.9962 173.8438 158 N 4.8537 9.0953 122.5568 52.0816 41.1876 173.5773 159 I 4.6875 8.4893 127.5180 60.3002 37.6766 173.9232 160 D 4.8841 8.7368 127.7818 52.5092 43.1591 174.7429 161 S 4.6523 8.7082 120.4788 58.4951 63.5992 171.2138 162 S 4.3928 9.5417 122.9748 58.9194 64.1984 173.3953 163 P 4.4136 0.0000 0.0000 63.6575 32.5152 175.7466 164 A 5.0556 8.0087 128.3938 52.4926 19.8441 175.4372 165 G 4.0729 8.2512 108.8938 45.3834 0.0000 172.7528 166 N 4.7056 7.9678 117.1451 51.4209 37.3884 175.1083 167 A 4.3450 7.6362 123.9625 52.1483 19.3664 176.9179 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 1 K 8.31 4.33 0.00 1.93 1.90 0.00 2.02 0.00 0.00 1.79 0.00 0.00 3.02 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.39 1.56 7.81 2 P 0.00 4.36 0.00 2.24 1.96 0.00 3.60 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.14 0.00 3 G 9.05 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 4 A 8.24 3.98 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 M 7.48 3.91 0.00 1.07 1.46 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.29 0.00 6 Y 8.22 4.86 0.00 3.02 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 7 R 7.96 4.11 0.00 2.00 2.26 0.00 3.11 0.00 0.00 3.38 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.61 0.00 8 N 7.36 5.12 0.00 2.54 2.76 0.00 0.00 6.92 7.45 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 9 S 8.31 4.67 0.00 3.83 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 S 7.75 4.45 0.00 3.97 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 11 K 7.75 4.31 0.00 1.84 1.80 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.42 1.47 7.81 12 P 0.00 4.44 0.00 2.12 2.07 0.00 3.69 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.12 0.00 13 A 8.43 4.36 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 14 Y 8.79 4.84 0.00 2.92 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 15 T 8.04 4.51 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 16 R 7.80 4.23 0.00 2.12 2.18 0.00 3.32 0.00 0.00 3.39 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.78 0.00 17 R 8.29 3.91 0.00 1.80 1.93 0.00 3.12 0.00 0.00 3.37 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.60 0.00 18 E 7.81 4.01 0.00 1.38 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.47 0.00 19 Y 7.75 4.82 0.00 2.92 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 20 I 7.19 4.63 1.74 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.55 0.89 0.00 0.00 21 S 8.26 4.64 0.00 3.92 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 G 8.87 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 I 7.66 4.00 1.86 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 1.40 0.57 0.89 0.00 0.00 24 P 0.00 4.35 0.00 1.98 1.99 0.00 3.64 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.09 0.00 25 G 8.28 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 26 K 8.33 4.10 0.00 1.73 1.77 0.00 1.85 0.00 0.00 1.78 0.00 0.00 3.13 0.00 0.00 3.31 0.00 0.00 0.00 0.00 1.57 1.50 7.81 27 K 8.77 4.23 0.00 1.73 1.82 0.00 1.61 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.42 1.51 7.81 28 I 7.68 3.81 1.78 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.40 0.03 0.00 0.00 29 A 10.50 4.13 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 30 Q 7.44 4.76 0.00 2.06 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.82 0.00 0.00 0.00 0.00 0.00 2.32 2.41 0.00 31 F 8.97 4.54 0.00 3.08 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 32 D 8.40 5.56 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 33 M 9.29 4.83 0.00 2.31 2.43 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.61 0.00 34 G 8.90 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 N 8.60 4.62 0.00 2.74 2.78 0.00 0.00 7.18 6.96 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 36 N 8.11 4.69 0.00 2.87 3.00 0.00 0.00 6.33 7.00 0.00 0.00 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 G 8.03 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.69 4.47 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 39 G 8.10 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 P 0.00 4.31 0.00 1.57 0.50 0.00 3.38 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.95 0.00 41 T 7.97 4.63 4.15 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 1.16 0.00 0.00 42 Y 8.01 4.72 0.00 3.13 3.27 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 43 P 0.00 4.40 0.00 2.13 2.17 0.00 3.98 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 2.08 2.12 0.00 44 A 8.06 5.70 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 45 Q 8.52 4.57 0.00 2.39 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.80 0.00 0.00 0.00 0.00 0.00 2.02 1.40 0.00 46 V 8.25 4.92 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 1.42 0.00 0.00 0.92 0.00 0.00 47 E 9.81 5.03 0.00 1.71 1.66 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 2.05 2.30 0.00 48 L 8.01 4.29 0.00 0.27 1.00 0.68 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 49 V 8.57 4.69 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 0.97 0.00 0.00 0.89 0.00 0.00 50 V 8.32 3.96 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 0.86 0.00 0.00 0.85 0.00 0.00 51 E 8.45 4.62 0.00 1.98 1.94 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 2.25 2.25 0.00 52 K 7.55 4.58 0.00 1.67 1.63 0.00 1.74 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.33 1.44 7.81 53 P 0.00 4.69 0.00 1.84 1.68 0.00 3.64 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.18 0.00 54 V 8.82 4.61 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 0.73 0.00 0.00 0.94 0.00 0.00 55 Q 8.81 5.07 0.00 2.24 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.74 0.00 0.00 0.00 0.00 0.00 2.28 2.33 0.00 56 I 8.62 4.67 1.83 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.79 0.87 0.00 0.00 57 R 8.63 4.50 0.00 1.86 1.84 0.00 2.94 0.00 0.00 3.32 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.67 0.00 58 H 8.85 4.17 0.00 3.34 3.52 0.00 5.27 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 59 N 7.95 4.07 0.00 2.73 2.82 0.00 0.00 7.04 7.08 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 60 A 7.85 3.98 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 61 L 7.89 3.89 0.00 1.77 1.59 0.76 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 62 E 8.09 3.84 0.00 2.03 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 2.36 0.00 63 A 8.18 3.98 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 64 A 8.81 4.01 1.64 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 0.00 0.00 65 R 8.89 3.87 0.00 2.20 2.11 0.00 3.14 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.85 0.00 66 V 8.56 3.54 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 0.97 0.00 0.00 1.00 0.00 0.00 67 A 7.90 3.91 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 A 7.66 4.36 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 69 N 8.28 3.92 0.00 2.99 2.88 0.00 0.00 6.92 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 R 8.48 3.82 0.00 1.88 2.00 0.00 3.32 0.00 0.00 3.16 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.59 0.00 71 Y 7.63 4.24 0.00 3.02 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 72 V 7.69 3.20 1.58 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 0.20 0.00 0.00 -0.17 0.00 0.00 73 Q 7.33 4.55 0.00 2.12 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.73 0.00 0.00 0.00 0.00 0.00 2.29 2.37 0.00 74 N 7.35 4.72 0.00 1.92 2.26 0.00 0.00 7.10 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 S 7.79 4.50 0.00 3.98 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 76 G 8.19 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 A 8.41 3.94 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 78 A 7.62 4.63 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 A 8.06 4.17 1.53 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 0.00 0.00 80 N 8.26 4.71 0.00 2.74 2.88 0.00 0.00 6.82 7.54 0.00 0.00 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 Y 7.08 4.81 0.00 3.13 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 82 K 8.36 5.15 0.00 1.97 1.95 0.00 1.38 0.00 0.00 1.60 0.00 0.00 2.96 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.09 1.59 7.81 83 F 9.49 5.85 0.00 3.25 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 84 R 9.53 5.26 0.00 1.95 1.97 0.00 3.40 0.00 0.00 3.41 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.05 0.00 85 I 8.35 4.61 1.78 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.06 0.64 0.00 0.00 86 R 8.54 4.41 0.00 1.98 2.15 0.00 3.18 0.00 0.00 3.45 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.68 0.00 87 K 7.83 4.72 0.00 1.65 1.77 0.00 1.77 0.00 0.00 1.78 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.30 1.33 7.81 88 F 8.51 4.67 0.00 2.27 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 0.00 0.00 0.00 89 P 0.00 5.19 0.00 2.12 2.07 0.00 3.32 0.00 0.00 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.94 0.00 90 F 8.25 4.60 0.00 3.04 3.13 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 91 H 8.36 4.61 0.00 3.36 3.31 0.00 5.86 0.00 0.00 0.00 0.00 6.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 V 8.71 4.42 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 0.89 0.00 0.00 0.89 0.00 0.00 93 I 8.80 4.74 1.59 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.26 0.96 0.00 0.00 94 R 8.33 5.43 0.00 1.63 1.86 0.00 2.21 0.00 0.00 2.96 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.15 0.00 95 E 8.24 4.52 0.00 2.20 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.34 0.00 96 N 8.80 4.75 0.00 2.95 2.67 0.00 0.00 6.88 5.97 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 97 K 7.59 4.28 0.00 1.91 1.84 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.35 1.42 7.81 *109 D 7.77 4.33 0.00 2.70 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 G 8.11 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 0.00 0.00 0.00 111 M 7.96 4.57 0.00 1.98 2.07 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.42 0.00 112 R 8.02 3.90 0.00 1.78 1.83 0.00 3.37 0.00 0.00 3.24 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 113 A 8.37 3.79 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 0.00 114 P 0.00 5.10 0.00 2.20 2.20 0.00 3.45 0.00 0.00 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.02 0.00 115 F 8.38 3.89 0.00 2.97 3.07 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 0.00 116 G 8.01 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 0.00 0.00 0.00 117 K 8.30 4.92 0.00 1.89 1.93 0.00 1.37 0.00 0.00 1.67 0.00 0.00 2.84 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.48 1.40 7.81 118 P 0.00 4.76 0.00 2.13 2.10 0.00 3.69 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 119 V 8.58 4.28 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 0.79 0.00 0.00 0.81 0.00 0.00 120 G 7.18 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 T 7.46 5.24 4.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 122 A 8.99 5.10 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 A 8.90 5.04 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 R 8.77 4.69 0.00 1.76 1.92 0.00 3.11 0.00 0.00 3.13 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 125 V 8.54 4.41 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 1.00 0.00 0.00 0.88 0.00 0.00 126 H 8.96 4.72 0.00 3.29 3.21 0.00 5.91 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 G 8.57 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 128 A 9.92 3.91 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 N 8.36 4.76 0.00 2.68 2.67 0.00 0.00 6.47 7.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 H 8.18 5.01 0.00 2.99 3.18 0.00 5.52 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 I 8.44 3.76 1.64 0.00 0.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.93 0.71 0.00 0.00 132 F 7.67 5.35 0.00 2.41 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 0.00 133 I 9.01 5.04 1.62 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 1.13 1.06 -0.44 0.00 0.00 134 A 9.47 5.43 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 W 9.00 5.26 0.00 3.22 2.31 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 0.00 136 V 8.74 4.92 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 0.72 0.00 0.00 0.96 0.00 0.00 137 N 8.95 5.05 0.00 2.75 2.83 0.00 0.00 6.80 8.03 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 0.00 138 P 0.00 4.40 0.00 2.06 2.06 0.00 3.74 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 2.07 2.17 0.00 139 D 9.08 4.68 0.00 2.54 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 0.00 140 P 0.00 4.53 0.00 2.04 1.94 0.00 3.70 0.00 0.00 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.07 0.00 141 N 7.79 4.63 0.00 2.53 2.71 0.00 0.00 6.74 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 V 7.33 3.08 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 0.59 0.00 0.00 -0.31 0.00 0.00 143 E 7.69 3.94 0.00 2.06 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 2.37 2.38 0.00 144 E 8.17 4.01 0.00 2.04 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 2.07 1.64 0.00 145 A 7.70 3.90 1.03 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 0.00 0.00 146 W 7.71 4.77 0.00 3.41 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 0.00 147 R 7.56 4.02 0.00 1.79 1.95 0.00 3.21 0.00 0.00 3.31 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 148 R 7.87 4.19 0.00 1.95 1.87 0.00 2.75 0.00 0.00 3.17 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 149 A 7.84 4.25 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 0.00 150 K 7.99 4.29 0.00 1.89 1.92 0.00 1.64 0.00 0.00 1.83 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.52 7.81 151 M 7.56 4.21 0.00 2.10 2.27 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.52 0.00 152 K 7.81 4.63 0.00 1.81 1.77 0.00 1.88 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.37 1.37 7.81 153 V 7.46 4.56 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 0.77 0.00 0.00 0.94 0.00 0.00 154 T 8.86 3.99 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 0.00 155 P 0.00 4.48 0.00 2.15 2.04 0.00 3.72 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.95 0.00 156 T 8.08 4.49 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 1.23 0.00 0.00 157 I 8.13 5.03 1.84 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 1.19 0.73 0.83 0.00 0.00 158 N 9.10 4.85 0.00 2.68 2.61 0.00 0.00 7.52 7.95 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 0.00 159 I 8.49 4.69 1.95 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.77 1.12 0.00 0.00 160 D 8.74 4.88 0.00 2.73 2.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 S 8.71 4.65 0.00 3.96 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 0.00 162 S 9.54 4.39 0.00 3.96 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 P 0.00 4.41 0.00 2.33 2.12 0.00 3.80 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.19 0.00 164 A 8.01 5.06 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 0.00 165 G 8.25 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 0.00 166 N 7.97 4.71 0.00 2.74 2.81 0.00 0.00 6.92 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 167 A 7.64 4.35 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 * Residues marked with a * may have inaccurate shift predictions.