NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 Q 4.2840 8.3449 121.7117 55.5769 30.2520 174.7846 4 L 3.9591 8.3593 124.3703 54.4239 42.3184 175.4485 5 T 4.3710 8.9762 120.5257 61.6685 69.7163 173.9865 6 L 4.3061 8.3901 127.7887 54.3008 42.2287 177.0415 7 D 4.8094 8.7282 123.6009 51.0100 41.2560 177.1042 8 K 3.7958 8.6852 120.0385 60.4008 32.3701 178.7283 9 T 3.9114 8.4331 115.2278 66.7374 68.4731 176.2756 10 D 4.4005 8.4593 120.3161 57.7103 40.8085 179.1111 11 I 3.6924 7.5617 119.6792 64.1184 37.0554 178.0735 12 K 3.9564 7.6618 119.5025 60.0031 32.0669 178.3971 13 I 3.6944 7.8999 119.8126 64.8864 36.9604 178.2429 14 L 4.1123 7.8039 118.9109 57.5449 41.2522 179.5037 15 Q 4.0013 8.2544 117.9493 58.9612 28.9496 178.8754 16 V 3.7877 8.1515 120.5426 64.7300 31.2929 178.3046 17 L 4.2057 7.7013 120.5662 57.2255 41.3930 179.4400 18 Q 4.0528 8.1801 116.5238 58.4362 28.6517 178.3506 19 E 4.6557 7.7398 118.1663 56.4436 31.6764 175.7211 20 N 4.8107 8.2929 120.3293 51.6299 38.7944 174.1268 21 G 4.0981 8.4412 109.4025 45.6225 0.0000 171.5722 22 R 4.4629 7.5690 117.5951 55.5676 30.4805 175.6843 23 L 4.1843 7.7244 115.7039 54.4294 42.3702 177.3620 24 T 4.2706 8.0528 110.9263 61.1481 71.2518 175.3147 25 N 4.2102 8.6566 120.5175 56.7848 38.8175 177.4277 26 V 3.5343 7.6850 119.2161 66.1172 31.2344 177.3899 27 E 3.9144 8.4677 118.6937 59.5667 29.3235 179.4709 28 L 4.0341 8.1625 120.1172 58.3370 41.7049 178.8823 29 S 4.3055 8.2143 116.7630 61.0560 62.6029 176.1874 30 E 4.2656 8.1781 118.5646 57.5795 29.4832 177.4225 31 R 4.5613 7.2525 116.5144 56.2063 32.4715 177.0690 32 V 3.7620 7.8695 109.3003 61.2866 32.1176 175.4339 33 A 3.6807 7.9933 120.9604 53.2014 15.4304 177.5064 34 L 4.8009 7.5057 118.6522 53.2870 45.9872 177.1341 35 S 4.3404 8.5453 116.6847 57.8451 62.6225 173.2390 36 P 4.6787 0.0000 0.0000 64.9573 30.9084 178.9453 37 S 4.1126 7.8326 112.2113 60.7676 62.3700 174.2646 38 P 4.2060 0.0000 0.0000 65.7197 31.1122 177.8236 39 C 3.8489 8.1338 117.6421 63.1708 31.1780 175.0494 40 L 3.9999 7.6922 120.7573 57.8509 41.5027 178.4344 41 R 3.8868 8.3566 118.0889 59.8260 30.0415 178.5144 42 R 4.0929 8.3071 119.7136 58.9570 30.1778 178.0247 43 L 3.9554 7.8033 119.9694 58.1295 41.8910 179.2583 44 K 4.1145 7.8567 119.5286 59.5789 31.8678 178.5808 45 Q 4.0465 8.2155 118.5695 59.1298 28.6443 179.2809 46 L 4.0300 8.6422 120.2975 57.8507 41.8935 179.4465 47 E 4.2779 8.1690 118.8500 58.7755 29.4617 178.8199 48 D 4.4346 8.5784 119.3746 57.0773 40.9663 178.2127 49 A 4.1582 7.9966 120.6720 53.7810 18.4163 178.3292 50 G 4.0450 7.4514 102.2350 45.5516 0.0000 175.1172 51 I 3.6385 7.4338 120.2848 63.9968 37.3350 177.2926 52 V 3.8685 7.4636 127.7367 61.6773 30.4340 176.4451 53 R 4.0909 8.2434 124.8602 57.9351 30.0899 176.5566 54 Q 4.1836 6.9465 113.1977 55.7822 30.3546 172.2547 55 Y 4.6851 8.4174 116.5878 56.2312 39.7327 175.3575 56 A 4.7422 8.4194 126.4146 49.9680 22.3221 174.8251 57 A 4.2562 8.5153 123.7270 51.4306 19.4048 177.1548 58 L 4.4676 8.4263 123.5326 53.2908 42.5775 176.3858 59 L 4.4428 8.1246 123.6393 53.1602 43.6854 176.2074 60 S 4.4107 8.2117 115.3517 56.7880 62.8365 172.6153 61 P 4.0225 0.0000 0.0000 66.1354 31.0893 178.3530 62 E 4.0293 8.1608 116.6365 59.3391 29.2165 179.4211 63 S 4.2361 7.8393 113.0289 60.3085 63.1306 175.7198 64 V 4.3007 7.4113 115.2377 60.7825 33.2121 175.8790 65 N 4.1645 8.0104 115.0476 54.1883 38.6275 173.5066 66 L 4.8377 7.6260 117.8036 54.1509 40.4113 176.7984 67 G 4.2785 8.0471 116.0468 44.7171 0.0000 171.6407 68 L 4.3978 8.0397 123.4045 53.8308 44.9679 173.7402 69 Q 4.1790 8.4824 127.8146 54.4769 30.8210 173.8282 70 A 5.1865 9.1227 128.1786 50.1849 22.5221 174.8851 71 F 5.1144 8.9022 121.3285 56.0511 40.8426 174.6140 72 I 4.7007 8.8935 125.9855 60.1618 39.1027 175.3191 73 R 5.0914 8.9431 126.2595 54.8418 31.9579 175.5279 74 V 4.9327 9.0828 124.5691 61.0027 35.2492 174.0174 75 S 5.0432 9.0341 120.2610 56.5779 64.8736 172.6083 76 I 4.6652 7.9218 127.3572 59.5179 38.6130 176.0063 77 R 3.9705 8.8082 126.3793 56.0883 30.7055 177.2573 78 K 4.1159 8.7199 124.7106 55.8529 30.9709 175.2981 79 A 4.7209 7.8347 127.0371 50.0405 22.5642 176.1072 80 K 4.0657 8.7521 120.3857 59.2706 32.2534 177.2613 81 D 4.7898 8.0514 116.1156 54.0446 41.2280 176.8494 82 A 4.3568 7.2924 119.9076 53.2583 17.9829 179.5768 83 R 3.9965 8.1503 118.0452 58.3371 30.7651 178.6994 84 E 4.0459 8.1615 118.4561 59.0965 29.7057 178.1848 85 D 4.4190 7.6811 118.7408 57.7725 41.0027 179.1870 86 F 3.7581 8.1117 119.9824 61.1696 38.9513 176.8876 87 A 3.7579 7.7159 118.9962 55.1625 17.9347 179.5138 88 A 3.8294 7.7149 118.1810 54.9259 18.6017 179.9743 89 S 3.5859 7.5886 113.8215 61.5629 62.8876 176.6940 90 V 2.9775 6.5427 120.9680 66.1558 30.7711 178.2626 91 R 3.9285 7.1305 116.0068 58.1085 29.8176 178.0777 92 K 4.6608 7.3870 116.4488 55.1084 33.0429 177.1920 93 W 4.9836 7.5982 122.0221 54.3309 29.1277 174.4629 94 P 4.2949 0.0000 0.0000 65.4231 31.2274 178.2528 95 E 3.6669 8.0753 115.2189 57.9784 29.6714 176.1666 96 V 4.4321 7.5147 119.7539 61.3911 31.1787 175.3605 97 L 4.2259 8.3682 128.4288 57.1840 41.3777 177.6121 98 S 4.8186 7.8804 113.5864 57.1085 66.8680 172.2967 99 C 5.1246 7.5917 120.9318 58.5164 34.5794 173.0141 100 F 5.0111 9.7072 124.6732 55.6036 42.6393 173.9220 101 A 4.4586 8.8982 125.8282 51.0384 18.7444 176.2674 102 L 4.9130 8.0824 121.7400 54.3622 43.6865 176.6099 103 T 4.1454 8.2976 110.2562 61.3362 70.2332 174.4934 104 G 3.8293 8.3774 107.1299 44.1926 0.0000 172.8217 105 E 4.0692 8.5245 115.5608 58.9977 30.0595 177.3219 106 T 4.3278 7.6221 116.0461 62.9255 69.9315 174.2009 107 D 4.4961 8.8858 126.3428 57.1850 42.0565 175.8099 108 Y 5.2173 8.2274 114.8856 55.9602 42.3644 174.1137 109 L 5.4301 9.5649 125.0947 53.3597 45.1954 174.9803 110 L 5.4421 9.6598 125.7995 52.9970 45.5840 175.1131 111 Q 4.6846 9.1656 123.8222 54.2498 31.4386 174.0700 112 A 5.0865 8.9116 127.7546 50.3809 23.1337 174.3888 113 F 5.1800 8.7767 119.3980 55.8432 41.3623 175.1916 114 F 4.7938 9.1793 119.8357 56.3879 43.3371 176.1981 115 T 4.3105 9.1362 117.7432 65.9495 70.4719 174.5643 116 D 4.5869 8.0879 119.6253 53.7026 43.1725 176.0903 *118 N 4.5243 9.6088 116.1093 53.3417 41.1941 174.6635 119 A 3.9463 8.2436 119.7751 55.2468 18.2732 179.0003 120 F 3.5406 8.1541 118.9258 61.5392 39.3102 176.9306 121 S 4.0083 8.1814 111.9158 62.0458 61.9341 175.8121 122 H 4.2512 8.3843 118.4303 59.1534 28.3768 177.0747 123 F 4.0534 8.4178 122.5051 61.2989 39.1763 177.0708 124 V 3.0982 7.7708 117.4006 65.9454 31.1941 178.3681 125 L 3.8436 7.4878 116.8929 57.7994 41.6437 178.7973 126 D 4.5529 7.9973 116.4420 55.4878 40.9510 177.1064 127 T 4.2107 7.6898 111.6594 63.3639 70.1670 175.5698 128 L 3.5290 6.9261 121.0368 57.9986 42.1529 178.0059 129 L 4.1426 7.9008 116.9610 57.0074 41.7439 178.4975 130 S 4.2022 7.8291 112.1870 60.4935 62.3929 173.8114 131 H 4.3657 7.8637 120.0564 56.3427 30.0757 175.7932 132 H 4.3978 8.8605 121.8716 58.3486 29.1315 176.8463 133 G 3.6323 8.1314 107.5053 48.7478 0.0000 173.5663 134 V 3.9029 7.4645 120.0123 63.1727 31.1467 175.9505 135 Q 4.2291 9.1046 131.0685 58.5632 29.6798 175.5214 136 D 4.8912 7.8234 116.5579 52.6523 45.0585 173.4914 137 A 5.1958 8.5510 125.2148 50.3790 22.3554 175.8449 138 Q 4.4382 9.4678 121.0508 54.6162 32.3234 173.9530 139 S 5.3460 8.7288 118.8725 56.3666 65.8045 173.2958 140 S 4.3411 8.4102 115.7999 56.3836 66.5770 172.4043 141 F 5.5066 8.0323 116.9679 55.5782 42.7855 175.1271 142 V 3.8819 8.3275 122.2947 62.8139 31.0746 176.0883 143 L 4.2533 8.7837 128.9267 57.2072 42.0971 177.5291 144 K 4.4222 7.6765 116.7202 55.2427 34.8858 174.8118 145 E 4.5104 8.5254 127.3780 54.4838 28.7477 175.1873 146 I 3.8833 8.2139 126.9808 63.7228 37.6563 176.9856 147 K 4.2709 7.6577 116.3553 55.9489 34.6642 173.8508 148 H 4.6522 8.7155 125.5697 55.5727 31.9899 172.2568 149 T 4.7683 8.0555 120.6400 60.6171 70.4394 173.4540 150 T 4.1627 8.4509 116.1321 63.5003 69.6569 175.3682 151 S 4.3039 7.8026 118.9577 58.5062 62.9033 174.2995 152 L 4.2856 8.7757 126.5133 53.6574 42.1395 175.2064 153 P 4.6405 0.0000 0.0000 62.7300 32.4646 176.0372 154 L 4.8123 8.2150 117.1750 54.5073 44.0806 178.2051 155 N 4.4460 8.2498 118.9082 56.2331 38.6653 176.7100 156 H 4.3136 8.2890 112.4368 57.5299 28.5738 175.8116 157 L 4.3035 7.4045 118.8711 55.0602 42.1964 176.5625 158 L 4.1893 7.6954 123.9013 54.9054 41.5756 176.5152 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 Q 8.34 4.28 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.93 0.00 0.00 0.00 0.00 0.00 2.24 2.39 0.00 4 L 8.36 3.96 0.00 1.76 1.58 0.97 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 5 T 8.98 4.37 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 6 L 8.39 4.31 0.00 1.63 1.61 0.92 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 7 D 8.73 4.81 0.00 2.91 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 8 K 8.69 3.80 0.00 1.80 1.88 0.00 1.71 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.52 1.50 7.81 9 T 8.43 3.91 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 1.28 0.00 0.00 10 D 8.46 4.40 0.00 2.81 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 11 I 7.56 3.69 1.86 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.55 0.90 0.00 0.00 12 K 7.66 3.96 0.00 1.85 1.96 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.51 7.81 13 I 7.90 3.69 2.08 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.96 0.94 0.00 0.00 14 L 7.80 4.11 0.00 1.85 1.73 0.93 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 15 Q 8.25 4.00 0.00 2.10 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.96 0.00 0.00 0.00 0.00 0.00 2.40 2.60 0.00 16 V 8.15 3.79 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 0.95 0.00 0.00 0.94 0.00 0.00 17 L 7.70 4.21 0.00 1.89 1.86 1.07 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 18 Q 8.18 4.05 0.00 2.25 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.76 0.00 0.00 0.00 0.00 0.00 2.43 2.67 0.00 19 E 7.74 4.66 0.00 1.90 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.44 0.00 20 N 8.29 4.81 0.00 2.67 2.67 0.00 0.00 7.17 9.09 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 21 G 8.44 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 22 R 7.57 4.46 0.00 1.75 1.83 0.00 3.26 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.51 0.00 23 L 7.72 4.18 0.00 1.64 1.57 0.96 1.00 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 24 T 8.05 4.27 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 25 N 8.66 4.21 0.00 2.82 2.84 0.00 0.00 6.65 7.71 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 26 V 7.69 3.53 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 1.09 0.00 0.00 0.92 0.00 0.00 27 E 8.47 3.91 0.00 2.26 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.33 0.00 28 L 8.16 4.03 0.00 1.74 1.79 0.93 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 29 S 8.21 4.31 0.00 4.01 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 30 E 8.18 4.27 0.00 2.08 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.55 0.00 31 R 7.25 4.56 0.00 1.93 1.93 0.00 3.15 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.55 0.00 32 V 7.87 3.76 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 0.72 0.00 0.00 1.02 0.00 0.00 33 A 7.99 3.68 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 34 L 7.51 4.80 0.00 1.69 1.51 0.95 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 35 S 8.55 4.34 0.00 3.85 3.74 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 36 P 0.00 4.68 0.00 2.19 2.10 0.00 3.92 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 2.11 2.01 0.00 37 S 7.83 4.11 0.00 3.85 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 P 0.00 4.21 0.00 2.20 2.08 0.00 3.84 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 2.11 2.14 0.00 39 C 8.13 3.85 0.00 3.02 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 40 L 7.69 4.00 0.00 2.00 1.81 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 41 R 8.36 3.89 0.00 1.93 2.08 0.00 3.16 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 42 R 8.31 4.09 0.00 2.04 1.92 0.00 3.55 0.00 0.00 3.20 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.75 0.00 43 L 7.80 3.96 0.00 1.70 1.87 1.05 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 44 K 7.86 4.11 0.00 1.90 2.03 0.00 1.63 0.00 0.00 1.74 0.00 0.00 3.32 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.54 7.81 45 Q 8.22 4.05 0.00 2.29 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.58 0.00 0.00 0.00 0.00 0.00 2.39 2.67 0.00 46 L 8.64 4.03 0.00 1.79 1.73 0.95 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 47 E 8.17 4.28 0.00 2.20 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 0.00 2.65 2.25 0.00 48 D 8.58 4.43 0.00 2.85 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 49 A 8.00 4.16 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 50 G 7.45 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 51 I 7.43 3.64 2.00 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 1.18 0.58 0.91 0.00 0.00 52 V 7.46 3.87 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 0.58 0.00 0.00 0.94 0.00 0.00 53 R 8.24 4.09 0.00 1.91 2.00 0.00 3.11 0.00 0.00 3.27 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 54 Q 6.95 4.18 0.00 2.05 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.75 0.00 0.00 0.00 0.00 0.00 2.05 2.17 0.00 55 Y 8.42 4.69 0.00 2.99 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 56 A 8.42 4.74 1.21 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 0.00 0.00 0.00 57 A 8.52 4.26 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 58 L 8.43 4.47 0.00 1.64 1.62 0.96 1.03 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 59 L 8.12 4.44 0.00 1.52 1.51 0.86 0.89 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 60 S 8.21 4.41 0.00 3.82 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 61 P 0.00 4.02 0.00 2.21 2.02 0.00 3.58 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.67 0.00 62 E 8.16 4.03 0.00 2.05 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 0.00 2.42 2.45 0.00 63 S 7.84 4.24 0.00 4.00 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 64 V 7.41 4.30 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 0.75 0.00 0.00 0.92 0.00 0.00 65 N 8.01 4.16 0.00 2.90 2.86 0.00 0.00 7.22 6.69 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 66 L 7.63 4.84 0.00 1.77 1.71 0.82 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 67 G 8.05 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 L 8.04 4.40 0.00 1.61 1.63 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 69 Q 8.48 4.18 0.00 1.77 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.63 0.00 0.00 0.00 0.00 0.00 1.64 1.16 0.00 70 A 9.12 5.19 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 F 8.90 5.11 0.00 2.97 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 I 8.89 4.70 2.14 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.94 1.11 0.00 0.00 73 R 8.94 5.09 0.00 1.94 1.91 0.00 3.08 0.00 0.00 3.11 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.63 0.00 74 V 9.08 4.93 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 1.13 0.00 0.00 75 S 9.03 5.04 0.00 3.87 3.64 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 76 I 7.92 4.67 1.86 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.15 0.78 0.00 0.00 77 R 8.81 3.97 0.00 1.62 1.86 0.00 3.27 0.00 0.00 3.15 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 78 K 8.72 4.12 0.00 1.72 1.77 0.00 1.78 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.39 7.81 79 A 7.83 4.72 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 80 K 8.75 4.07 0.00 1.72 1.86 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.83 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.50 7.81 81 D 8.05 4.79 0.00 2.76 2.63 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 0.00 0.00 0.00 0.00 82 A 7.29 4.36 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 83 R 8.15 4.00 0.00 1.94 2.16 0.00 3.42 0.00 0.00 3.46 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.80 0.00 84 E 8.16 4.05 0.00 2.08 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.47 0.00 85 D 7.68 4.42 0.00 2.96 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 F 8.11 3.76 0.00 2.93 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 87 A 7.72 3.76 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 88 A 7.71 3.83 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 89 S 7.59 3.59 0.00 2.82 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 90 V 6.54 2.98 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 0.97 0.00 0.00 -0.17 0.00 0.00 91 R 7.13 3.93 0.00 1.82 1.86 0.00 3.09 0.00 0.00 3.14 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.63 0.00 92 K 7.39 4.66 0.00 1.57 1.76 0.00 1.58 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.31 1.45 7.81 93 W 7.60 4.98 0.00 3.63 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 94 P 0.00 4.29 0.00 2.02 2.13 0.00 3.81 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 2.07 2.13 0.00 95 E 8.08 3.67 0.00 1.26 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 1.62 1.47 0.00 96 V 7.51 4.43 2.41 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 0.95 0.00 0.00 1.17 0.00 0.00 97 L 8.37 4.23 0.00 1.80 1.75 0.99 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 98 S 7.88 4.82 0.00 3.87 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 99 C 7.59 5.12 0.00 2.95 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 0.00 100 F 9.71 5.01 0.00 3.03 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 0.00 101 A 8.90 4.46 0.92 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 0.00 102 L 8.08 4.91 0.00 1.61 1.64 0.96 0.86 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 0.00 103 T 8.30 4.15 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 104 G 8.38 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 0.00 0.00 0.00 105 E 8.52 4.07 0.00 2.09 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.33 0.00 106 T 7.62 4.33 4.27 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 1.30 0.00 0.00 107 D 8.89 4.50 0.00 3.04 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 1.27 0.00 0.00 116 D 8.09 4.59 0.00 2.76 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *118 N 9.61 4.52 0.00 2.83 2.94 0.00 0.00 6.75 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 0.00 119 A 8.24 3.95 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 F 8.15 3.54 0.00 2.50 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 0.00 121 S 8.18 4.01 0.00 3.97 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 0.00 122 H 8.38 4.25 0.00 3.43 3.34 0.00 5.70 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 F 8.42 4.05 0.00 3.25 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 0.00 124 V 7.77 3.10 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 0.71 0.00 0.00 -0.15 0.00 0.00 125 L 7.49 3.84 0.00 1.71 1.64 0.89 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 126 D 8.00 4.55 0.00 2.66 2.64 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 0.00 127 T 7.69 4.21 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 0.48 0.00 0.00 128 L 6.93 3.53 0.00 0.62 1.33 1.18 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 0.00 129 L 7.90 4.14 0.00 1.64 1.67 0.87 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 130 S 7.83 4.20 0.00 3.82 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 H 7.86 4.37 0.00 3.69 3.44 0.00 5.64 0.00 0.00 0.00 0.00 6.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 132 H 8.86 4.40 0.00 3.33 3.40 0.00 5.58 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 G 8.13 3.63 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 134 V 7.46 3.90 2.32 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 0.75 0.00 0.00 1.05 0.00 0.00 135 Q 9.10 4.23 0.00 2.03 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.38 0.00 0.00 0.00 0.00 0.00 2.34 2.29 0.00 136 D 7.82 4.89 0.00 2.74 2.42 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 0.00 137 A 8.55 5.20 1.21 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 0.00 0.00 0.00 138 Q 9.47 4.44 0.00 1.96 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.70 0.00 0.00 0.00 0.00 0.00 2.28 2.31 0.00 139 S 8.73 5.35 0.00 3.70 4.05 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 0.00 0.00 0.00 140 S 8.41 4.34 0.00 3.74 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 141 F 8.03 5.51 0.00 2.87 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 V 8.33 3.88 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 0.85 0.00 0.00 1.18 0.00 0.00 143 L 8.78 4.25 0.00 1.71 1.73 0.94 0.91 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 0.00 144 K 7.68 4.42 0.00 1.69 1.65 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.35 1.44 7.81 145 E 8.53 4.51 0.00 2.03 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 2.29 2.41 0.00 146 I 8.21 3.88 1.89 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 1.32 0.93 0.92 0.00 0.00 147 K 7.66 4.27 0.00 1.67 1.64 0.00 1.80 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.27 1.36 7.81 148 H 8.72 4.65 0.00 3.17 3.29 0.00 5.93 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 T 8.06 4.77 4.27 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 1.22 0.00 0.00 150 T 8.45 4.16 4.27 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 1.26 0.00 0.00 151 S 7.80 4.30 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 0.00 152 L 8.78 4.29 0.00 1.75 1.62 0.94 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 153 P 0.00 4.64 0.00 2.21 2.05 0.00 3.72 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 1.98 1.97 0.00 154 L 8.22 4.81 0.00 1.66 1.60 0.93 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 0.00 0.00 0.00 0.00 155 N 8.25 4.45 0.00 2.77 2.87 0.00 0.00 6.81 8.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 H 8.29 4.31 0.00 3.27 3.43 0.00 5.51 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 L 7.40 4.30 0.00 1.68 1.68 0.86 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 158 L 7.70 4.19 0.00 1.74 1.57 0.92 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.