NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3880 8.3049 118.1890 54.7756 32.9331 174.3903 2 T 3.6748 8.1107 115.7087 63.1619 69.3776 170.5981 3 E 4.4778 9.2714 127.6600 54.7251 32.0855 174.7845 4 Y 4.3169 9.0014 124.2146 56.9122 39.2902 174.8120 5 K 4.5652 8.3039 126.7062 55.3657 33.6465 175.1213 6 L 4.8531 9.3960 129.2500 52.9186 43.9932 176.6824 7 V 4.1071 7.8671 123.6374 60.8244 32.8702 174.9852 8 V 3.3048 8.1801 128.1011 64.0627 32.8676 176.9075 *10 G 3.2309 8.9574 112.9114 45.1628 0.0000 174.5818 *13 G 3.6768 8.7101 107.5003 45.1835 0.0000 173.5280 *15 G 3.7945 7.5171 101.0956 45.4007 0.0000 173.4496 16 K 4.1156 7.8859 120.1319 58.1534 32.8644 180.6213 17 S 4.8471 8.2302 113.3956 63.3005 63.4733 176.9550 18 A 3.9567 8.0092 121.6403 55.4248 17.7672 178.2205 19 L 3.7351 7.6265 113.7531 58.7965 41.9176 179.0845 20 T 3.3570 7.7975 113.1966 64.8275 69.4875 175.4501 *22 Q 4.8111 8.0537 117.1922 56.1022 30.4009 177.1138 *24 I 3.8694 7.8539 119.5763 61.2918 39.0480 176.7477 25 Q 4.2853 7.3045 116.2189 54.7343 28.7221 175.5548 26 N 4.7318 8.4637 113.3834 53.1570 37.4768 172.5624 27 H 4.8959 7.6131 109.9959 54.0447 31.6379 171.7165 28 F 5.0105 8.6321 120.5341 56.5747 40.5344 174.8265 29 V 3.6612 8.1657 122.7477 61.3617 31.9768 175.8884 *32 Y 4.4006 7.9632 118.3009 57.9326 38.2547 173.4078 33 D 4.7532 7.6830 122.7192 51.6802 44.9659 175.6628 *36 I 4.8628 8.1613 119.7826 60.2617 38.7595 175.9281 37 E 4.5859 7.2746 115.0220 55.4248 32.2435 174.4111 38 D 4.4857 8.2322 124.7458 52.4640 43.9849 175.3085 39 S 4.5286 8.3190 118.4188 57.6582 65.0921 173.2036 40 Y 5.1704 8.2451 117.6939 56.7168 42.5819 174.5326 41 R 5.6021 8.6782 120.4379 53.8200 33.5346 174.2603 42 K 4.6019 8.7707 124.4524 54.6629 36.3297 174.8727 43 Q 4.8181 8.5239 123.3961 54.5660 27.7415 175.4426 44 V 4.1524 8.8379 118.2807 60.1923 34.8228 174.4538 45 V 4.5430 8.1104 120.8433 61.4216 32.9908 175.0505 46 I 4.1417 7.9223 127.6104 60.6727 39.6276 174.9471 47 D 4.2758 9.7767 123.7500 55.0571 38.6560 172.7270 48 G 3.4374 7.1462 104.9255 46.0855 0.0000 175.9326 *50 T 4.1737 7.7866 116.4913 63.2164 69.9569 174.6221 51 C 4.9991 10.4446 122.5412 56.1985 32.2297 172.8615 52 L 4.9135 8.2969 125.9947 54.5171 43.3357 175.4622 53 L 4.9870 9.3560 126.8823 53.9542 43.7162 175.0987 54 D 5.7303 8.7812 122.0740 51.3563 44.1685 173.8217 *57 D 4.8677 8.6405 124.6953 54.4582 42.5437 174.3167 58 T 4.5058 7.9115 113.0229 59.9903 71.6592 173.6011 59 A 4.6664 8.4890 123.8859 49.8143 20.8380 176.3883 60 G 4.1119 8.7910 112.6566 46.1514 0.0000 172.9483 61 Q 4.1805 8.2160 122.2288 55.0959 30.7992 177.6743 62 E 3.3799 9.6987 125.6102 57.2806 30.6430 176.9269 63 E 3.6876 5.9000 116.8625 59.0713 31.2959 176.8076 64 Y 4.4337 8.7827 116.8399 60.1606 38.4295 180.5833 65 S 3.2822 7.1855 113.5217 60.2081 63.9429 174.2327 66 A 4.2188 7.6456 118.9935 53.0195 19.0059 178.2244 67 M 4.1449 8.8626 118.2617 58.0930 32.6164 177.8083 68 R 2.5100 8.0138 117.9276 58.8458 30.0180 178.2189 69 D 4.2125 7.0913 118.0896 55.9245 41.6172 178.4218 *71 Y 4.7751 7.7627 117.3495 57.0081 39.5977 175.7867 72 M 4.7541 8.3547 119.5013 56.9873 32.4438 177.1125 73 R 4.2861 7.8112 118.9020 57.8972 30.6092 176.6373 74 T 4.6022 7.9667 106.5394 61.2512 69.2816 174.1610 75 G 3.9577 8.0305 109.0730 44.7445 0.0000 172.5582 76 E 4.5046 8.1031 117.4959 57.5210 30.2580 176.5565 77 G 4.1389 7.7564 106.5135 45.3020 0.0000 171.9591 78 F 5.3112 8.3887 121.1870 54.2084 43.5457 173.6784 *81 V 4.0164 8.2311 118.0061 63.2439 32.3493 174.6763 82 F 5.2536 9.0839 121.2104 55.2533 42.1690 172.7253 83 A 5.2940 8.6026 120.0610 50.0142 20.4201 178.2991 84 I 3.5828 9.4265 117.4170 62.7524 37.7243 177.2556 85 N 4.4413 8.0015 117.1815 53.4402 38.1916 175.1242 86 N 4.7576 9.2380 118.5856 51.7771 39.0940 174.6634 87 T 3.8387 8.2554 124.0269 66.4063 68.7438 175.9266 88 K 4.7302 8.4967 122.4578 59.0880 31.8080 178.6494 89 S 4.4912 8.0409 114.6360 60.8467 62.9737 175.4333 90 F 4.6619 8.4907 124.3643 61.5541 38.9812 176.8661 91 E 4.1658 8.5574 117.3369 58.7356 28.9065 178.6815 92 D 4.5580 8.5514 119.3766 56.7153 40.7976 178.2428 93 I 3.8232 7.4549 120.5279 65.1396 37.0237 177.5783 94 H 4.2547 8.3152 116.6342 58.7586 29.5225 176.5376 95 Q 4.0823 8.6247 119.9954 59.4387 28.6174 177.4016 96 Y 3.6413 8.0699 118.8765 60.4718 37.8388 177.9917 97 R 3.7277 8.0230 118.7642 59.8316 30.0370 177.9306 98 E 3.8272 7.3934 114.8728 59.7743 29.3476 179.1604 99 Q 4.1257 8.3229 117.0712 58.0293 29.2493 177.1362 100 I 3.8783 7.4502 119.0496 63.2322 37.6576 177.5269 101 K 4.6939 8.1268 121.2415 57.6157 31.9079 177.5258 102 R 4.5649 8.0209 118.8694 55.8946 31.3096 176.0619 *104 K 3.9180 7.9624 114.2161 60.7094 33.8114 176.7498 105 D 4.2378 7.3888 113.7924 54.4968 37.8309 176.2533 106 S 4.5171 8.6072 114.3580 57.4317 66.0028 174.4229 107 D 4.4392 8.7641 127.4086 55.6947 41.0006 175.8107 108 D 4.6589 7.6434 117.5323 51.3842 40.3187 174.9074 109 V 4.2962 7.9150 124.1061 60.3222 33.5174 173.6233 110 P 4.2963 0.0000 0.0000 63.5255 31.8141 173.3498 111 M 5.2192 8.2148 127.5291 53.8677 35.9966 173.7893 *113 L 3.9669 8.5202 118.7266 54.7710 43.0936 176.6714 114 V 3.9491 7.8851 125.8144 61.2636 33.4370 174.8602 115 G 4.3978 8.7707 117.2587 45.1300 0.0000 172.1390 116 N 5.5934 9.0697 125.6973 51.9316 42.2845 173.8207 117 K 4.0312 8.4285 117.4430 57.8300 28.8533 177.3326 118 C 4.4719 8.2007 112.1793 59.0976 30.2283 173.4799 119 D 4.5539 7.8641 119.0367 53.7660 39.6334 176.2899 120 L 4.3911 7.1928 119.2857 54.4648 42.6033 175.8419 121 A 4.7710 7.8601 120.3912 51.8499 19.4114 177.2150 122 G 4.1524 7.6895 103.7203 46.4423 0.0000 172.2988 123 R 4.5585 8.1771 120.6256 54.7521 31.5202 177.3960 124 T 4.0104 8.3802 111.2733 62.1488 69.6795 174.5491 125 V 3.9168 7.7610 122.8254 60.4182 31.6771 174.7663 126 E 3.9353 9.7822 130.5883 55.9798 30.3376 177.5358 127 S 4.3425 8.8816 123.7791 61.2832 62.6579 176.7971 128 R 3.7964 8.0095 119.3874 59.6926 29.7369 177.5690 129 Q 4.3141 7.8987 114.1992 57.3621 29.0110 175.9828 130 A 4.9295 8.3660 124.6121 53.3601 18.4641 177.6158 *132 D 4.3646 8.1227 116.6312 55.7770 42.8350 177.2291 *134 A 4.4399 7.9177 123.6151 52.3315 20.2338 179.8152 135 R 3.9981 8.0190 114.0592 59.2271 30.3083 177.8380 136 S 4.2550 7.9996 112.3474 61.0580 63.4296 175.3913 137 Y 4.4692 7.7616 118.1475 62.1900 37.8857 176.9218 138 G 4.0801 7.8426 108.0211 45.9362 0.0000 173.6884 *142 I 3.9831 7.8227 118.8531 60.8229 39.3589 175.1314 143 E 5.0914 8.6836 124.3218 55.1194 31.7820 174.6877 144 T 4.7190 9.6466 116.8587 59.8927 71.6187 173.7163 145 S 4.6059 9.4764 120.8981 56.3627 63.9859 174.3277 146 A 4.0054 8.5549 130.5212 53.4658 18.2949 177.6623 147 K 3.1005 7.3212 115.9915 56.2304 33.1150 176.9245 148 T 4.2395 7.5236 106.9201 63.5174 70.2065 175.0425 149 R 4.3049 7.7609 121.6991 56.3611 30.9201 174.6007 150 Q 4.2687 7.9901 115.0365 55.5754 29.2136 177.1621 *152 V 3.3804 7.6890 117.3636 62.1436 33.6070 175.7870 153 E 3.9012 7.5949 117.6438 57.1082 30.1703 177.4335 154 D 4.2878 7.9639 117.0205 57.2026 41.3394 177.7161 155 A 4.1048 7.8127 120.0960 55.5798 18.9423 178.9030 156 F 3.8325 8.2984 115.3067 60.4972 39.1885 177.9658 157 Y 4.6827 8.4213 118.6985 57.7745 38.2933 178.8070 *159 L 4.2055 7.8863 122.3820 55.1761 44.3642 178.4284 160 V 3.4099 7.7802 117.5852 66.1696 31.1084 177.9152 161 R 3.8758 8.5718 117.4773 59.5721 30.1056 178.5977 162 E 4.1170 8.0216 117.5543 59.4189 29.3792 178.8520 163 I 3.7567 7.5693 118.6682 64.9223 37.3743 178.3546 164 R 4.3622 8.2245 116.6977 57.4599 30.9826 177.1548 165 Q 4.3220 8.1138 120.0443 54.3830 29.2832 175.6388 *166 H 4.5315 8.3316 117.2060 54.4982 28.7099 173.5547 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 M 8.30 4.39 0.00 2.13 2.29 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.56 0.00 2 T 8.11 3.67 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 0.68 0.00 0.00 3 E 9.27 4.48 0.00 1.73 1.83 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 2.19 2.33 0.00 4 Y 9.00 4.32 0.00 3.06 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 5 K 8.30 4.57 0.00 1.96 1.72 0.00 1.73 0.00 0.00 1.50 0.00 0.00 2.71 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.36 1.65 7.81 6 L 9.40 4.85 0.00 1.63 1.52 1.20 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 7 V 7.87 4.11 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 0.96 0.00 0.00 0.80 0.00 0.00 8 V 8.18 3.30 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 0.88 0.00 0.00 0.99 0.00 0.00 *10 G 8.96 3.23 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 0.00 0.00 0.00 0.00 *13 G 8.71 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 0.00 0.00 0.00 *15 G 7.52 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 7.89 4.12 0.00 1.85 1.78 0.00 1.64 0.00 0.00 1.79 0.00 0.00 3.11 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.53 1.48 7.81 17 S 8.23 4.85 0.00 3.92 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 18 A 8.01 3.96 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 19 L 7.63 3.74 0.00 1.84 1.67 1.02 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 20 T 7.80 3.36 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 1.06 0.00 0.00 *22 Q 8.05 4.81 0.00 2.20 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.47 6.50 0.00 0.00 0.00 0.00 0.00 2.56 2.37 0.00 *24 I 7.85 3.87 1.59 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.49 0.50 0.00 0.00 25 Q 7.30 4.29 0.00 1.91 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.12 6.12 0.00 0.00 0.00 0.00 0.00 2.19 2.02 0.00 26 N 8.46 4.73 0.00 2.75 2.82 0.00 0.00 7.10 7.89 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 27 H 7.61 4.90 0.00 3.37 3.44 0.00 5.46 0.00 0.00 0.00 0.00 6.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 F 8.63 5.01 0.00 2.83 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 29 V 8.17 3.66 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 0.61 0.00 0.00 1.03 0.00 0.00 *32 Y 7.96 4.40 0.00 2.90 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 33 D 7.68 4.75 0.00 2.59 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 *36 I 8.16 4.86 1.85 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.04 1.00 0.00 0.00 37 E 7.27 4.59 0.00 1.61 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.98 0.00 38 D 8.23 4.49 0.00 2.13 1.54 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 39 S 8.32 4.53 0.00 3.78 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 Y 8.25 5.17 0.00 2.84 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 41 R 8.68 5.60 0.00 1.67 1.84 0.00 3.21 0.00 0.00 3.83 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.49 0.00 42 K 8.77 4.60 0.00 1.83 1.63 0.00 1.56 0.00 0.00 1.80 0.00 0.00 2.91 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.39 1.51 7.81 43 Q 8.52 4.82 0.00 1.96 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.68 0.00 0.00 0.00 0.00 0.00 2.28 2.37 0.00 44 V 8.84 4.15 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 0.83 0.00 0.00 0.93 0.00 0.00 45 V 8.11 4.54 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 0.76 0.00 0.00 0.92 0.00 0.00 46 I 7.92 4.14 1.56 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.18 0.60 0.00 0.00 47 D 9.78 4.28 0.00 2.72 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 48 G 7.15 3.44 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 0.00 *50 T 7.79 4.17 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 1.22 0.00 0.00 51 C 10.44 5.00 0.00 3.33 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 52 L 8.30 4.91 0.00 1.85 1.60 1.02 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 53 L 9.36 4.99 0.00 1.75 1.70 1.08 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 54 D 8.78 5.73 0.00 2.76 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 *57 D 8.64 4.87 0.00 3.03 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 58 T 7.91 4.51 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 0.67 0.00 0.00 59 A 8.49 4.67 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 60 G 8.79 4.11 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 0.00 0.00 0.00 61 Q 8.22 4.18 0.00 2.12 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 5.76 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 62 E 9.70 3.38 0.00 2.10 1.59 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 2.26 2.27 0.00 63 E 5.90 3.69 0.00 1.84 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 2.33 2.31 0.00 64 Y 8.78 4.43 0.00 3.17 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 65 S 7.19 3.28 0.00 3.93 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 66 A 7.65 4.22 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 67 M 8.86 4.14 0.00 2.11 2.19 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.64 0.00 68 R 8.01 2.51 0.00 1.94 1.47 0.00 3.18 0.00 0.00 3.44 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.77 0.00 69 D 7.09 4.21 0.00 2.75 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 *71 Y 7.76 4.78 0.00 2.90 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 72 M 8.35 4.75 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.52 0.00 73 R 7.81 4.29 0.00 1.93 1.98 0.00 3.25 0.00 0.00 3.29 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 74 T 7.97 4.60 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 1.23 0.00 0.00 75 G 8.03 3.96 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 0.00 0.00 0.00 76 E 8.10 4.50 0.00 1.94 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 2.31 2.26 0.00 77 G 7.76 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 78 F 8.39 5.31 0.00 2.83 2.92 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 *81 V 8.23 4.02 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 0.76 0.00 0.00 0.84 0.00 0.00 82 F 9.08 5.25 0.00 3.20 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 83 A 8.60 5.29 1.45 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 0.00 0.00 0.00 84 I 9.43 3.58 1.82 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.87 1.08 0.00 0.00 85 N 8.00 4.44 0.00 2.84 2.97 0.00 0.00 5.86 8.04 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 86 N 9.24 4.76 0.00 2.84 2.90 0.00 0.00 7.04 7.10 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 87 T 8.26 3.84 4.26 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 1.32 0.00 0.00 88 K 8.50 4.73 0.00 1.87 1.89 0.00 1.81 0.00 0.00 1.87 0.00 0.00 3.04 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.57 1.42 7.81 89 S 8.04 4.49 0.00 4.22 4.39 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 90 F 8.49 4.66 0.00 2.79 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 E 8.56 4.17 0.00 2.33 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 2.43 2.72 0.00 92 D 8.55 4.56 0.00 3.04 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 93 I 7.45 3.82 2.02 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.08 0.95 0.00 0.00 94 H 8.32 4.25 0.00 3.15 3.38 0.00 5.92 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 Q 8.62 4.08 0.00 2.13 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.58 0.00 0.00 0.00 0.00 0.00 2.57 1.97 0.00 96 Y 8.07 3.64 0.00 3.30 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 97 R 8.02 3.73 0.00 1.61 1.78 0.00 2.44 0.00 0.00 2.93 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.50 0.00 98 E 7.39 3.83 0.00 2.19 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 2.30 2.32 0.00 99 Q 8.32 4.13 0.00 1.88 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.94 0.00 0.00 0.00 0.00 0.00 2.31 2.30 0.00 100 I 7.45 3.88 1.52 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 1.50 0.60 -0.36 0.00 0.00 101 K 8.13 4.69 0.00 1.85 1.78 0.00 1.54 0.00 0.00 1.59 0.00 0.00 2.83 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.50 1.36 7.81 102 R 8.02 4.56 0.00 1.76 1.87 0.00 3.26 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.58 0.00 *104 K 7.96 3.92 0.00 1.72 1.81 0.00 2.02 0.00 0.00 1.77 0.00 0.00 3.09 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.33 1.50 7.81 105 D 7.39 4.24 0.00 2.73 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 0.00 106 S 8.61 4.52 0.00 3.75 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 D 8.76 4.44 0.00 2.68 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 0.00 108 D 7.64 4.66 0.00 2.71 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 0.00 109 V 7.91 4.30 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 0.83 0.00 0.00 110 P 0.00 4.30 0.00 2.20 2.04 0.00 3.87 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 2.19 2.14 0.00 111 M 8.21 5.22 0.00 1.92 1.71 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.31 0.00 *113 L 8.52 3.97 0.00 1.79 1.65 1.04 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 114 V 7.89 3.95 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.83 0.00 0.00 115 G 8.77 4.40 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 0.00 0.00 0.00 116 N 9.07 5.59 0.00 2.86 2.85 0.00 0.00 7.09 6.28 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 0.00 117 K 8.43 4.03 0.00 2.08 1.94 0.00 1.76 0.00 0.00 1.92 0.00 0.00 2.99 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.45 7.81 118 C 8.20 4.47 0.00 3.09 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 0.00 119 D 7.86 4.55 0.00 2.78 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 0.00 120 L 7.19 4.39 0.00 1.74 1.67 0.94 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 121 A 7.86 4.77 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 0.00 122 G 7.69 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 0.00 0.00 0.00 0.00 123 R 8.18 4.56 0.00 2.01 1.88 0.00 2.99 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.52 0.00 124 T 8.38 4.01 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 125 V 7.76 3.92 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 -0.80 0.00 0.00 0.42 0.00 0.00 126 E 9.78 3.94 0.00 1.87 1.73 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 2.25 2.26 0.00 127 S 8.88 4.34 0.00 3.88 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 128 R 8.01 3.80 0.00 1.75 1.96 0.00 3.27 0.00 0.00 3.27 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 129 Q 7.90 4.31 0.00 2.33 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 7.37 0.00 0.00 0.00 0.00 0.00 2.32 1.78 0.00 130 A 8.37 4.93 1.62 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 0.00 0.00 *132 D 8.12 4.36 0.00 2.84 2.71 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 *134 A 7.92 4.44 1.48 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 0.00 0.00 135 R 8.02 4.00 0.00 1.79 2.11 0.00 3.24 0.00 0.00 3.28 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.63 0.00 136 S 8.00 4.26 0.00 3.91 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 0.00 137 Y 7.76 4.47 0.00 3.22 2.71 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 0.00 138 G 7.84 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 0.00 0.00 0.00 *142 I 7.82 3.98 1.86 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 1.35 0.57 0.91 0.00 0.00 143 E 8.68 5.09 0.00 1.91 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.32 0.00 144 T 9.65 4.72 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 1.19 0.00 0.00 145 S 9.48 4.61 0.00 3.72 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 0.00 146 A 8.55 4.01 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 0.00 147 K 7.32 3.10 0.00 1.18 1.59 0.00 1.91 0.00 0.00 1.90 0.00 0.00 3.29 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.28 0.98 7.81 148 T 7.52 4.24 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.00 0.00 149 R 7.76 4.30 0.00 1.80 2.28 0.00 3.20 0.00 0.00 3.11 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.35 0.00 150 Q 7.99 4.27 0.00 2.09 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.25 0.00 0.00 0.00 0.00 0.00 2.36 2.31 0.00 *152 V 7.69 3.38 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 0.59 0.00 0.00 0.85 0.00 0.00 153 E 7.59 3.90 0.00 1.75 1.12 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 1.88 2.07 0.00 154 D 7.96 4.29 0.00 2.64 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 0.00 155 A 7.81 4.10 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 0.00 156 F 8.30 3.83 0.00 2.97 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 0.00 157 Y 8.42 4.68 0.00 3.03 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *159 L 7.89 4.21 0.00 1.60 1.75 0.91 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 160 V 7.78 3.41 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 0.16 0.00 0.00 0.75 0.00 0.00 161 R 8.57 3.88 0.00 1.71 2.00 0.00 3.23 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 1.65 1.83 0.00 162 E 8.02 4.12 0.00 2.12 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 2.40 2.35 0.00 163 I 7.57 3.76 2.16 0.00 0.00 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 1.59 0.74 1.08 0.00 0.00 164 R 8.22 4.36 0.00 1.99 2.04 0.00 3.18 0.00 0.00 3.35 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.94 0.00 165 Q 8.11 4.32 0.00 1.97 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 6.55 0.00 0.00 0.00 0.00 0.00 2.29 2.28 0.00 *166 H 8.33 4.53 0.00 2.67 2.88 0.00 5.87 0.00 0.00 0.00 0.00 6.91 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.