NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 H 4.8797 8.3033 120.3646 55.6098 31.1655 174.1865 2 L 4.1583 8.2881 125.3431 57.4397 41.4498 178.3737 3 L 4.1492 9.1692 119.4731 57.0090 41.9163 178.6175 4 Q 4.2280 7.9094 117.9383 58.2284 29.0896 177.5520 5 F 4.4342 8.3913 121.7693 61.5168 39.4390 176.9953 6 R 3.7350 8.4077 118.4999 59.5905 29.9264 178.6424 7 K 4.2046 7.7732 117.4130 59.4434 32.0076 179.4299 8 M 4.4863 7.9986 118.9347 58.5779 31.9303 178.8033 9 I 3.7173 7.6821 119.9990 64.0190 37.1198 178.3387 10 K 4.2022 8.0154 121.8375 59.0208 31.8778 178.8003 11 K 3.6554 7.7989 117.8699 59.6287 32.1657 178.2006 12 M 4.3519 8.2022 117.4283 57.1718 32.1418 177.6671 13 T 4.5140 8.1379 114.5709 62.6005 70.8782 175.5217 14 G 3.7912 8.7207 108.8292 45.6112 0.0000 172.9459 *16 K 4.4561 7.4595 117.5883 55.8264 33.3262 174.7344 17 E 4.3248 8.3760 121.4522 55.3446 30.1234 175.5322 18 P 4.4372 0.0000 0.0000 65.8554 31.2982 178.9512 19 V 3.7180 8.0648 116.7097 64.3646 31.1873 178.1107 20 V 4.0752 7.6477 117.2653 65.5008 32.0359 177.5971 21 S 4.5304 8.1549 114.4022 59.5193 62.9731 174.6227 22 Y 4.7166 8.3998 117.2112 57.6961 40.2062 177.4494 23 A 3.8245 8.0995 122.1863 54.4149 18.6313 178.4169 24 F 5.0996 7.8768 112.4525 57.1812 40.5538 173.6485 25 Y 4.3681 8.2032 123.4460 58.4965 39.9609 176.0209 26 G 3.7972 7.8230 115.8186 47.4801 0.0000 173.9007 27 C 4.8469 10.4409 118.0456 56.9181 41.7262 174.7083 28 Y 4.4027 8.2141 115.2622 58.3216 39.9112 176.4817 29 C 4.6347 8.3621 116.0567 59.6734 40.7605 175.3109 30 G 4.2883 7.8277 107.7685 45.4575 0.0000 172.9706 31 S 4.3394 8.6558 114.3246 58.8965 64.6377 176.0694 32 G 3.6745 8.5870 110.2750 46.6604 0.0000 173.3736 33 G 4.5315 7.9126 116.1107 45.8439 0.0000 171.1907 34 R 4.4299 6.9791 120.3356 55.4689 34.1108 176.7646 35 G 4.2484 8.5115 108.9996 46.1731 0.0000 172.2268 36 K 4.7043 8.3793 123.0655 53.4914 34.1625 174.8338 37 P 4.4632 0.0000 0.0000 62.8708 31.7993 176.6868 38 K 3.8697 8.8843 122.8259 59.2066 32.5178 176.1102 39 D 4.4625 7.3234 115.4046 51.5980 41.7602 174.6451 40 A 3.9940 8.9116 119.5958 56.3623 17.8109 179.9760 41 T 3.9869 7.9919 113.6096 67.0272 68.5491 176.2299 42 D 4.6288 8.6854 119.6919 57.2795 41.1180 178.4872 43 R 4.0664 8.1198 118.9072 59.0855 29.9678 178.1212 44 C 4.1980 8.1223 116.3492 60.4048 41.1573 175.6067 45 C 4.2861 8.1813 117.1041 59.6895 38.3667 175.9685 46 F 3.8791 8.1745 122.5372 61.1625 38.8655 177.4428 47 V 3.0792 7.9029 118.1307 66.0839 31.3248 177.4684 48 H 3.8366 8.1858 118.0461 59.0364 29.3930 176.7901 49 D 4.1068 7.8761 120.0123 57.4544 40.8599 177.6392 50 C 4.1358 7.4590 115.9880 59.7232 35.8661 175.0583 51 C 4.2818 8.0189 120.4376 59.9751 42.6283 175.3419 52 Y 3.8798 7.9114 118.1386 60.8923 37.1132 178.2445 53 E 4.1194 7.7500 118.9151 58.8429 29.6374 178.8827 54 K 4.1860 7.5832 117.8316 57.3089 32.3062 177.5606 55 V 3.6975 6.9051 118.9970 62.8694 31.8456 174.9017 56 T 4.2407 8.5172 116.5938 62.9593 70.4903 175.5822 *59 G 3.7070 7.8576 109.9585 44.8733 0.0000 170.8102 *61 C 4.8068 7.5927 112.6935 55.2485 42.3370 171.8400 *67 D 4.7145 8.4363 116.9720 53.3792 40.5022 173.8459 68 P 3.8260 0.0000 0.0000 65.3405 31.6518 178.2961 69 K 3.6072 7.8830 118.5943 58.3132 31.8390 178.4063 70 W 4.8254 7.5901 113.9992 56.3190 30.0580 175.3117 71 D 4.7681 8.1677 120.0045 53.3053 41.2793 175.9002 72 D 4.9262 8.7987 123.2671 53.0318 41.8728 175.1842 73 Y 4.9759 7.7570 120.1293 55.2481 41.3942 174.3185 74 T 4.9350 8.3762 110.2665 60.4938 71.2458 172.9769 75 Y 5.3280 8.2004 121.1402 56.6118 41.2487 173.2161 76 S 4.4895 9.4533 114.9967 56.6170 68.2270 174.3980 77 W 5.0626 8.4808 118.0895 55.2637 29.4352 176.2578 78 K 3.6511 8.3592 120.2817 57.7365 32.1132 175.7651 79 N 4.0762 9.3957 125.7497 54.9891 35.1602 175.3329 80 G 4.0958 8.1679 101.8520 46.4043 0.0000 171.5816 81 T 4.8523 7.7850 114.1395 59.8896 70.4573 173.1839 82 I 3.8310 8.3207 128.8219 61.3111 38.1046 175.6527 83 V 4.3835 9.4155 121.0922 59.7133 34.6383 173.9996 84 C 4.9662 8.8778 123.3948 56.1335 41.1277 173.4858 85 G 4.0125 8.8893 112.3641 46.7462 0.0000 173.0650 86 G 4.0432 8.7765 106.1630 45.8328 0.0000 173.6783 *88 D 4.8356 8.0958 116.6044 53.7376 42.8692 175.6025 89 D 4.5620 7.8143 119.6723 52.5813 41.0980 174.8263 90 P 4.3053 0.0000 0.0000 65.6264 31.2735 179.0297 91 C 4.1323 8.0326 118.4715 59.7161 39.1220 175.6686 92 K 3.8664 7.9499 119.5691 59.2703 31.6549 179.1778 93 K 3.8671 8.0768 120.1416 59.0876 31.9410 178.4666 94 E 3.8042 7.9587 119.7921 59.4893 29.7123 179.3405 95 V 3.5221 7.7681 111.9460 63.9681 31.4375 177.7741 96 C 3.0178 7.5095 118.5801 59.0574 44.4534 175.3882 97 E 3.6335 7.9345 120.3264 59.0779 29.0300 178.5570 98 C 4.1465 7.6052 116.8816 60.0713 40.3283 175.9042 99 D 3.8348 7.6822 119.7940 57.0937 40.5404 178.5764 100 K 3.6795 8.0125 120.1021 59.6071 32.1284 178.6004 101 A 3.8824 8.0375 120.6697 54.8588 18.1702 179.5462 102 A 3.4490 7.6749 118.9290 55.0765 18.4639 179.5838 103 A 3.7851 8.0959 119.5431 55.5450 18.4288 180.0104 104 I 3.7164 7.5892 117.8922 64.4342 36.9799 177.8726 105 C 4.2287 7.9318 119.5557 59.5380 43.1692 175.7036 106 F 4.4544 7.6919 118.7910 60.4969 38.4113 177.2715 107 R 4.1087 8.0324 118.3544 59.7502 29.7062 178.4115 108 D 4.4642 8.1983 117.2837 56.4964 40.9494 177.4908 109 N 4.9241 7.7521 115.3387 52.9790 38.9515 176.1966 110 L 4.0332 7.6818 125.1630 58.3590 41.7987 179.0798 111 K 4.0028 8.2368 118.6070 58.8776 32.2738 176.9613 112 T 4.5150 7.8361 106.7989 61.0989 69.1118 173.8819 113 Y 4.1276 8.1606 125.2841 57.9065 39.3770 174.7383 114 K 4.6797 8.7524 126.7178 54.2522 34.6687 177.4536 115 K 4.0829 8.7774 123.9793 59.3018 32.2243 179.1916 116 R 3.9496 7.6867 113.8025 58.2214 29.4711 176.6880 117 Y 4.4466 7.3467 116.1795 58.5691 38.3967 175.7492 118 M 4.2264 7.4470 117.3825 55.7525 31.9394 175.8714 119 A 3.9531 8.2972 120.8039 53.2518 16.9308 176.9640 120 Y 4.1432 7.4425 121.0681 58.0477 39.4327 173.6521 121 P 4.2500 0.0000 0.0000 62.3500 31.8627 177.0857 122 D 4.3049 8.6812 123.5898 56.0177 39.5599 177.9825 *124 I 4.0226 7.5955 118.1792 60.6431 39.4679 175.6211 125 L 4.3746 7.5962 117.7948 55.0002 41.7850 176.1614 126 C 4.6503 7.9581 117.6326 55.8670 41.7660 173.7397 127 S 4.3638 8.6142 117.5615 58.9742 62.8712 175.7762 128 S 4.0859 8.5973 117.5384 60.4079 62.9907 174.3157 129 K 4.3907 7.8615 121.5237 54.5228 32.3875 175.4388 130 S 5.1971 8.3714 121.5415 56.9649 64.1990 173.8314 131 E 4.1376 8.1745 124.1832 56.4074 30.0955 176.0446 132 K 4.6961 8.4564 124.3283 54.9339 34.1242 177.4394 133 C 4.3979 8.7677 119.5936 57.4218 41.1467 173.7187 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 H 8.30 4.88 0.00 3.28 3.28 0.00 5.64 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 L 8.29 4.16 0.00 1.92 1.89 0.99 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 3 L 9.17 4.15 0.00 1.55 1.72 0.88 1.09 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 4 Q 7.91 4.23 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.89 0.00 0.00 0.00 0.00 0.00 2.51 2.36 0.00 5 F 8.39 4.43 0.00 3.37 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 6 R 8.41 3.74 0.00 2.04 2.20 0.00 3.20 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 7 K 7.77 4.20 0.00 2.36 2.09 0.00 1.95 0.00 0.00 1.89 0.00 0.00 3.05 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.58 1.78 7.81 8 M 8.00 4.49 0.00 2.11 2.31 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.13 0.00 9 I 7.68 3.72 1.80 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.33 0.78 0.00 0.00 10 K 8.02 4.20 0.00 2.07 1.96 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.90 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.45 1.52 7.81 11 K 7.80 3.66 0.00 1.62 1.86 0.00 1.37 0.00 0.00 1.11 0.00 0.00 2.68 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.30 1.08 7.81 12 M 8.20 4.35 0.00 2.14 2.29 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.82 3.18 0.00 13 T 8.14 4.51 4.65 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 1.39 0.00 0.00 14 G 8.72 3.79 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 0.00 0.00 0.00 *16 K 7.46 4.46 0.00 1.86 1.66 0.00 1.42 0.00 0.00 1.19 0.00 0.00 2.55 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.29 7.81 17 E 8.38 4.32 0.00 2.01 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 0.00 2.39 2.37 0.00 18 P 0.00 4.44 0.00 2.19 2.05 0.00 3.69 0.00 0.00 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.17 0.00 19 V 8.06 3.72 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.05 0.00 0.00 20 V 7.65 4.08 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 0.96 0.00 0.00 0.99 0.00 0.00 21 S 8.15 4.53 0.00 3.76 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 22 Y 8.40 4.72 0.00 2.87 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 A 8.10 3.82 0.68 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 0.00 0.00 24 F 7.88 5.10 0.00 3.19 3.06 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 25 Y 8.20 4.37 0.00 3.00 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 26 G 7.82 3.80 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 0.00 0.00 0.00 27 C 10.44 4.85 0.00 2.90 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 Y 8.21 4.40 0.00 3.25 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 29 C 8.36 4.63 0.00 3.50 3.54 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 0.00 0.00 0.00 0.00 30 G 7.83 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 0.00 0.00 0.00 0.00 31 S 8.66 4.34 0.00 4.06 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 8.59 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 G 7.91 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 0.00 0.00 0.00 0.00 34 R 6.98 4.43 0.00 1.64 1.61 0.00 3.38 0.00 0.00 3.55 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.61 0.00 35 G 8.51 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 0.00 0.00 0.00 0.00 36 K 8.38 4.70 0.00 1.67 1.67 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.86 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.26 1.32 7.81 37 P 0.00 4.46 0.00 1.94 1.91 0.00 3.54 0.00 0.00 3.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.31 0.00 38 K 8.88 3.87 0.00 1.26 0.74 0.00 0.61 0.00 0.00 1.04 0.00 0.00 2.89 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.10 0.61 7.81 39 D 7.32 4.46 0.00 2.81 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 A 8.91 3.99 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 41 T 7.99 3.99 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 0.83 0.00 0.00 42 D 8.69 4.63 0.00 3.04 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 43 R 8.12 4.07 0.00 2.20 2.01 0.00 3.18 0.00 0.00 3.20 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.76 0.00 44 C 8.12 4.20 0.00 3.44 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 45 C 8.18 4.29 0.00 3.41 3.32 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 46 F 8.17 3.88 0.00 2.38 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.90 3.08 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.89 0.00 0.00 48 H 8.19 3.84 0.00 3.04 3.23 0.00 5.64 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 D 7.88 4.11 0.00 3.10 2.58 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 50 C 7.46 4.14 0.00 2.84 2.88 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 51 C 8.02 4.28 0.00 2.98 3.06 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 52 Y 7.91 3.88 0.00 2.86 2.81 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 53 E 7.75 4.12 0.00 2.00 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 2.34 2.39 0.00 54 K 7.58 4.19 0.00 1.79 1.81 0.00 1.62 0.00 0.00 1.57 0.00 0.00 2.88 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.42 1.38 7.81 55 V 6.91 3.70 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 0.66 0.00 0.00 0.83 0.00 0.00 56 T 8.52 4.24 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 1.22 0.00 0.00 *59 G 7.86 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 *61 C 7.59 4.81 0.00 3.60 3.35 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 *67 D 8.44 4.71 0.00 2.76 2.89 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 68 P 0.00 3.83 0.00 0.49 1.26 0.00 3.58 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.54 0.00 69 K 7.88 3.61 0.00 1.17 0.74 0.00 1.30 0.00 0.00 1.29 0.00 0.00 2.89 0.00 0.00 3.07 0.00 0.00 0.00 0.00 0.68 1.15 7.81 70 W 7.59 4.83 0.00 3.23 3.08 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 71 D 8.17 4.77 0.00 2.80 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 D 8.80 4.93 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 73 Y 7.76 4.98 0.00 2.94 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 T 8.38 4.93 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 1.26 0.00 0.00 75 Y 8.20 5.33 0.00 3.02 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 76 S 9.45 4.49 0.00 3.68 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 77 W 8.48 5.06 0.00 3.29 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 78 K 8.36 3.65 0.00 1.75 1.84 0.00 1.96 0.00 0.00 1.73 0.00 0.00 3.06 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.48 1.48 7.81 79 N 9.40 4.08 0.00 3.04 2.88 0.00 0.00 7.00 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 G 8.17 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 T 7.79 4.85 4.31 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 1.40 0.00 0.00 82 I 8.32 3.83 1.58 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.21 0.41 0.00 0.00 83 V 9.42 4.38 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 0.71 0.00 0.00 1.01 0.00 0.00 84 C 8.88 4.97 0.00 2.79 2.89 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 85 G 8.89 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 0.00 0.00 0.00 86 G 8.78 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *88 D 8.10 4.84 0.00 2.69 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 89 D 7.81 4.56 0.00 2.69 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 90 P 0.00 4.31 0.00 2.27 2.27 0.00 3.73 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.00 0.00 91 C 8.03 4.13 0.00 2.97 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 92 K 7.95 3.87 0.00 1.87 1.95 0.00 1.75 0.00 0.00 1.97 0.00 0.00 2.91 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.71 1.52 7.81 93 K 8.08 3.87 0.00 1.98 1.73 0.00 1.59 0.00 0.00 1.49 0.00 0.00 2.85 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.34 1.57 7.81 94 E 7.96 3.80 0.00 2.29 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 2.21 2.28 0.00 95 V 7.77 3.52 1.71 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 0.73 0.00 0.00 0.96 0.00 0.00 96 C 7.51 3.02 0.00 2.00 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 97 E 7.93 3.63 0.00 2.02 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.38 0.00 98 C 7.61 4.15 0.00 3.15 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 99 D 7.68 3.83 0.00 2.71 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 0.00 100 K 8.01 3.68 0.00 1.57 1.85 0.00 1.62 0.00 0.00 1.67 0.00 0.00 2.88 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.32 1.34 7.81 101 A 8.04 3.88 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 0.00 102 A 7.67 3.45 1.07 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 0.00 103 A 8.10 3.79 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 0.00 104 I 7.59 3.72 1.92 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 1.40 0.70 0.93 0.00 0.00 105 C 7.93 4.23 0.00 2.96 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 0.00 106 F 7.69 4.45 0.00 2.99 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 0.00 107 R 8.03 4.11 0.00 2.08 2.10 0.00 3.13 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 2.07 0.00 108 D 8.20 4.46 0.00 2.71 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 N 7.75 4.92 0.00 2.87 2.89 0.00 0.00 6.52 6.59 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 0.00 110 L 7.68 4.03 0.00 2.03 1.73 1.02 0.36 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 0.00 111 K 8.24 4.00 0.00 1.80 1.89 0.00 1.83 0.00 0.00 1.78 0.00 0.00 3.08 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.48 7.81 112 T 7.84 4.51 4.32 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 1.28 0.00 0.00 113 Y 8.16 4.13 0.00 3.11 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 K 8.75 4.68 0.00 1.96 1.28 0.00 1.80 0.00 0.00 1.72 0.00 0.00 3.42 0.00 0.00 3.45 0.00 0.00 0.00 0.00 1.22 1.39 7.81 115 K 8.78 4.08 0.00 1.83 1.89 0.00 1.75 0.00 0.00 1.94 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.78 1.54 7.81 116 R 7.69 3.95 0.00 1.71 1.79 0.00 2.26 0.00 0.00 2.92 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.94 0.00 117 Y 7.35 4.45 0.00 2.28 1.79 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 0.00 118 M 7.45 4.23 0.00 2.43 2.33 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.71 0.00 119 A 8.30 3.95 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 0.00 120 Y 7.44 4.14 0.00 3.26 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 0.00 121 P 0.00 4.25 0.00 1.90 1.82 0.00 2.73 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.91 0.00 122 D 8.68 4.30 0.00 2.89 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *124 I 7.60 4.02 1.83 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 1.38 0.67 0.83 0.00 0.00 125 L 7.60 4.37 0.00 1.59 1.68 0.83 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 126 C 7.96 4.65 0.00 3.06 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 S 8.61 4.36 0.00 4.00 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 128 S 8.60 4.09 0.00 3.89 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 0.00 129 K 7.86 4.39 0.00 1.71 1.73 0.00 1.77 0.00 0.00 1.76 0.00 0.00 3.04 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.35 1.42 7.81 130 S 8.37 5.20 0.00 4.10 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 0.00 131 E 8.17 4.14 0.00 1.77 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 2.15 2.17 0.00 132 K 8.46 4.70 0.00 1.71 1.77 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.57 7.81 133 C 8.77 4.40 0.00 2.91 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 * Residues marked with a * may have inaccurate shift predictions.