NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3443 8.3049 120.3527 55.2705 32.8622 177.3307 2 E 4.3575 9.3982 117.4802 54.6800 31.5728 171.0800 3 E 4.6949 9.8695 123.1885 56.2060 32.5664 175.9874 4 L 5.0010 8.9695 122.0380 53.3639 45.9387 176.6811 5 V 4.9584 8.6327 123.3621 60.7618 32.6370 175.5095 6 V 4.6665 8.9151 125.0512 59.6001 35.0443 174.0247 7 E 5.1867 8.5301 118.2056 54.7282 32.4823 175.4314 8 V 4.8345 8.3173 113.5100 59.5262 36.1838 174.7345 9 R 4.7364 9.4158 118.6457 53.4124 32.3051 174.5820 10 G 4.3460 8.6029 117.4927 46.4098 0.0000 171.8570 11 S 4.3940 8.7204 123.2905 58.8560 62.2420 170.8055 12 N 4.1952 8.2165 116.4487 57.8908 38.6712 174.5227 13 G 3.4151 7.3354 104.8178 45.4332 0.0000 172.7482 14 A 4.2039 6.6608 121.6754 51.0364 21.2957 174.7784 15 F 4.9396 8.4330 110.0677 56.3290 39.6131 174.3894 16 Y 4.8357 7.8917 119.8946 54.8980 40.9730 174.8553 17 K 4.8662 8.4338 121.8730 56.6510 33.0322 176.4477 18 A 4.1258 9.0200 125.7714 50.1449 23.2904 174.6107 19 F 5.3420 7.7644 120.0142 55.2408 41.8285 175.3088 20 V 3.9331 8.7650 124.7410 63.6323 31.2721 175.0094 21 K 4.5020 9.1230 127.3674 57.6591 33.6791 176.3772 22 D 4.9452 7.8927 117.9698 52.4885 45.0173 174.1155 23 V 4.9119 8.3578 117.0936 59.7138 34.3011 175.5278 *25 E 4.2178 8.9283 121.9230 55.5340 31.4982 175.4854 26 D 4.9776 8.2703 116.2430 54.6203 41.5972 176.3455 27 S 4.6818 7.9666 113.9055 55.7763 65.8443 172.9114 28 I 4.5851 8.1018 122.5669 59.5342 40.6498 174.1599 29 T 4.8983 8.7522 125.8615 61.9825 70.8333 173.9637 30 V 4.9130 8.5163 118.2778 59.8595 36.6671 174.2199 31 A 4.0732 8.5049 123.4002 50.4621 22.8020 175.2608 32 F 5.2059 7.7441 118.4584 54.8274 41.8520 176.3335 33 E 4.3975 9.1751 122.5045 58.5083 28.3310 176.4554 34 N 4.3056 8.1295 108.5086 53.9668 37.0036 175.5884 35 N 4.7013 8.0492 117.1098 56.2871 38.4192 175.2510 36 W 5.2280 7.4858 114.0335 55.6822 33.2031 174.5501 37 Q 4.1993 7.0231 119.9920 53.9719 29.8471 172.6817 38 P 4.1726 0.0000 0.0000 62.2498 32.9950 173.5964 39 D 4.1854 8.6489 118.3336 54.0620 38.1656 172.5056 40 R 4.6931 8.1902 118.9067 54.3136 34.0343 173.9857 41 Q 5.0885 8.5078 118.2874 54.2820 30.6930 175.3234 42 I 4.6472 8.3600 124.4029 58.8172 40.8794 173.7963 43 P 4.3914 0.0000 0.0000 60.5542 33.4331 176.5338 44 F 4.4897 7.0051 118.2106 57.6929 37.5573 176.7060 *46 D 4.8140 7.9409 119.2424 53.6444 43.4286 176.9928 47 V 4.4040 7.2455 117.1937 60.5447 33.4597 175.8384 48 R 4.8230 8.4287 120.1135 54.5660 34.6109 174.1410 49 F 4.7063 8.6208 121.7725 56.0602 39.3613 174.3211 50 P 4.3651 0.0000 0.0000 64.8575 31.5014 175.3520 51 P 4.3770 0.0000 0.0000 62.0648 31.8389 174.6667 52 P 4.4813 0.0000 0.0000 62.1577 31.5195 176.6917 53 V 3.0336 8.1276 108.8790 62.1912 29.0387 174.0678 54 G 3.7823 7.7155 105.5544 46.2314 0.0000 172.3568 55 Y 4.4364 8.1132 121.9928 58.0156 38.6276 173.7805 56 N 4.8825 8.6981 119.0584 53.7857 41.3667 174.1909 57 K 4.6190 7.8820 118.4343 54.5989 35.0685 175.5382 58 D 4.8492 8.1744 123.5033 52.7295 43.5138 175.6190 59 I 4.0146 8.1597 117.8681 61.5438 38.5025 175.8094 60 N 4.7739 8.1495 121.6115 52.6443 38.8600 170.7417 61 E 3.5269 8.6558 126.0312 56.7113 28.0547 174.2524 62 S 3.8911 8.5143 119.0152 59.7080 60.4037 168.1666 63 D 5.3221 7.5388 122.7120 53.4649 44.9014 174.6590 64 E 5.2544 9.0496 116.4190 55.2656 32.2840 175.7186 65 V 4.7067 9.0202 114.5936 60.1995 37.1955 173.6847 66 E 5.2392 8.9082 121.0487 55.1088 31.8441 175.7298 67 V 4.4484 8.7634 118.1850 59.5566 34.0526 174.6200 68 Y 3.7945 7.6069 124.9386 57.3128 39.0312 174.9659 69 S 4.4128 8.5500 120.9887 56.2016 66.6825 172.8198 70 R 4.8365 8.0416 117.8383 54.7551 30.6779 176.2312 71 A 3.8165 8.5970 125.8058 54.7826 18.6351 177.8332 72 N 4.6776 7.4778 116.0638 52.1305 40.1802 174.3198 73 E 4.0672 9.5348 126.9718 56.3015 27.8504 176.5418 74 K 4.4909 7.5657 110.0380 56.6899 35.3733 175.6241 75 E 4.3306 8.4554 121.7870 55.2209 28.7437 174.8523 76 P 4.8214 0.0000 0.0000 63.5726 32.1473 177.2780 77 C 4.6213 7.8239 118.9355 58.7929 26.9749 171.2725 78 C 4.5101 8.5789 118.7934 55.6690 33.8605 171.7331 79 W 4.1610 7.7334 120.5005 56.8596 29.8196 173.8866 80 W 4.8746 8.6991 121.6981 54.2949 32.9729 174.3954 81 L 4.9837 8.7808 123.3968 55.3002 42.4177 175.7178 82 A 5.0169 9.3245 126.2752 50.5450 23.6019 174.6220 83 K 4.8713 8.9602 118.6271 54.6331 34.6467 175.5526 84 V 4.6501 8.8134 125.4268 61.7625 32.8728 176.1083 85 R 4.3930 8.8023 124.8484 57.9096 30.8371 176.2798 86 M 4.8454 7.6875 115.2135 53.1633 35.3448 173.8303 87 I 4.5769 8.1108 119.8377 59.3700 39.6835 175.8889 88 K 4.3502 9.0906 126.9916 54.6291 33.0940 177.4576 89 G 4.0207 8.7387 115.3891 45.7901 0.0000 171.9278 90 E 4.1107 8.4684 122.2349 57.2456 31.4279 176.1077 91 F 5.5156 8.0021 117.7706 56.3112 41.4638 174.8111 92 Y 5.1854 9.1778 119.5997 56.3100 41.7012 174.4711 93 V 4.7217 8.5545 123.9743 61.3977 32.6778 174.4636 94 I 4.9119 8.3791 128.0946 59.4027 40.6159 173.9028 95 E 4.6520 9.2323 126.6896 54.6660 31.8355 174.2626 96 Y 5.4319 8.5036 123.6959 56.5242 40.1711 174.9909 97 A 4.3863 8.9367 125.4654 52.2061 21.4256 177.0059 98 A 3.5554 10.0089 127.5891 52.1753 17.1178 180.1605 99 C 4.1161 9.4840 114.9176 57.2117 31.4937 174.7533 100 D 4.8455 7.9577 120.6521 53.4615 37.2789 177.0330 101 A 4.2104 8.6509 119.4863 51.9593 18.5846 177.8837 102 T 4.0347 7.4897 114.8685 64.4762 69.9007 173.1378 103 Y 4.7047 8.0410 127.0079 57.9719 36.5028 177.4093 104 N 4.6598 8.9949 131.2403 53.3266 39.3943 173.3511 105 E 4.7421 7.8688 122.7413 54.6505 32.4423 175.1170 106 I 4.8271 8.2114 124.2654 60.0248 38.7488 175.3064 107 V 4.5778 8.7049 126.0921 61.3559 35.2862 174.7836 108 T 4.7983 8.4868 122.6628 62.5833 69.7686 175.6148 109 I 3.0663 8.2500 125.2749 63.9470 38.2042 177.5149 110 E 3.7588 8.1100 119.8878 59.0839 28.2946 177.6864 111 R 4.3850 8.2761 115.0834 55.8595 30.6084 175.3929 112 L 4.7962 7.3140 118.2339 53.3178 44.0042 175.6294 113 R 4.7269 8.5899 119.5624 54.2592 34.9328 174.8880 114 S 4.7098 8.5814 116.5990 58.2543 63.5264 175.8025 115 V 3.5857 8.4350 120.4702 64.5144 31.3820 172.7504 116 N 4.5102 8.4176 126.6508 51.7086 36.3501 173.3228 117 P 4.6501 0.0000 0.0000 62.0357 31.0130 176.2595 118 N 4.6568 7.7039 114.8381 53.0640 38.9202 175.0144 119 K 4.4229 8.2255 119.4253 54.6412 33.9917 173.8806 120 P 4.1283 0.0000 0.0000 63.8544 30.9680 177.2016 121 A 4.6177 7.7723 120.3339 50.6801 23.2489 175.3964 122 T 2.4800 8.1303 111.3877 61.5028 70.0377 171.3075 123 K 3.7843 7.7679 121.2687 57.5984 30.4131 177.8361 124 D 4.3406 8.4400 125.0793 57.9992 41.8968 178.2653 125 T 4.2089 7.8686 114.9318 66.2011 68.9111 175.0278 126 F 4.8573 7.5012 120.4077 56.5217 38.5912 175.7111 *128 K 4.0539 7.5672 119.9711 56.3130 33.3694 174.2247 129 I 4.4152 8.0952 124.5982 59.5266 38.9583 175.1704 130 K 4.5187 8.3078 123.7505 54.4136 33.5249 176.3571 131 L 4.1138 8.7135 124.6305 56.4001 43.6577 176.6971 132 D 4.0940 8.4359 120.2431 53.5226 41.7876 177.9114 133 V 4.2637 8.3382 122.5884 58.9499 31.9790 173.1531 134 P 4.4034 0.0000 0.0000 63.2603 31.3000 176.6988 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 4.34 0.00 2.00 1.72 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 2.49 2.58 0.00 2 E 9.40 4.36 0.00 2.08 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.33 0.00 3 E 9.87 4.69 0.00 1.95 1.70 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 2.23 2.34 0.00 4 L 8.97 5.00 0.00 1.74 1.88 0.77 0.80 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 5 V 8.63 4.96 2.16 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 0.76 0.00 0.00 1.19 0.00 0.00 6 V 8.92 4.67 1.81 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 0.62 0.00 0.00 -0.09 0.00 0.00 7 E 8.53 5.19 0.00 2.11 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 2.04 2.09 0.00 8 V 8.32 4.83 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 0.56 0.00 0.00 0.47 0.00 0.00 9 R 9.42 4.74 0.00 1.90 1.81 0.00 3.30 0.00 0.00 3.35 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.67 0.00 10 G 8.60 4.35 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 0.00 11 S 8.72 4.39 0.00 4.09 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 12 N 8.22 4.20 0.00 2.49 2.93 0.00 0.00 6.69 7.19 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 13 G 7.34 3.42 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 0.00 14 A 6.66 4.20 0.11 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 15 F 8.43 4.94 0.00 3.12 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 16 Y 7.89 4.84 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 17 K 8.43 4.87 0.00 2.04 2.17 0.00 1.58 0.00 0.00 1.44 0.00 0.00 2.13 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.77 1.75 7.81 18 A 9.02 4.13 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 19 F 7.76 5.34 0.00 3.12 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 20 V 8.76 3.93 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.04 0.00 0.00 21 K 9.12 4.50 0.00 1.74 1.80 0.00 1.62 0.00 0.00 1.61 0.00 0.00 2.95 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.35 1.40 7.81 22 D 7.89 4.95 0.00 2.74 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 V 8.36 4.91 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 1.16 0.00 0.00 1.04 0.00 0.00 *25 E 8.93 4.22 0.00 2.03 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 0.00 2.18 2.32 0.00 26 D 8.27 4.98 0.00 2.79 2.94 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 27 S 7.97 4.68 0.00 3.66 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 I 8.10 4.59 1.89 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 1.13 1.63 0.45 0.00 0.00 29 T 8.75 4.90 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 1.13 0.00 0.00 30 V 8.52 4.91 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 0.73 0.00 0.00 0.90 0.00 0.00 31 A 8.50 4.07 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.74 5.21 0.00 2.96 3.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 E 9.18 4.40 0.00 2.36 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 0.00 2.48 2.36 0.00 34 N 8.13 4.31 0.00 3.01 3.00 0.00 0.00 6.46 8.10 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 35 N 8.05 4.70 0.00 3.06 3.06 0.00 0.00 6.74 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 W 7.49 5.23 0.00 3.43 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 37 Q 7.02 4.20 0.00 1.99 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.51 0.00 0.00 0.00 0.00 0.00 2.18 2.11 0.00 38 P 0.00 4.17 0.00 2.04 2.24 0.00 3.75 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.92 0.00 39 D 8.65 4.19 0.00 2.69 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 40 R 8.19 4.69 0.00 1.86 1.89 0.00 3.12 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.53 0.00 41 Q 8.51 5.09 0.00 1.87 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.70 0.00 0.00 0.00 0.00 0.00 2.31 2.29 0.00 42 I 8.36 4.65 1.78 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.84 0.83 0.00 0.00 43 P 0.00 4.39 0.00 1.97 1.94 0.00 3.69 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.94 0.00 44 F 7.01 4.49 0.00 3.18 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 *46 D 7.94 4.81 0.00 2.79 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 47 V 7.25 4.40 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 0.86 0.00 0.00 0.68 0.00 0.00 48 R 8.43 4.82 0.00 1.71 1.70 0.00 3.05 0.00 0.00 3.25 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.50 0.00 49 F 8.62 4.71 0.00 2.95 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 50 P 0.00 4.37 0.00 2.13 2.15 0.00 4.07 0.00 0.00 3.97 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 51 P 0.00 4.38 0.00 2.10 2.13 0.00 3.76 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.89 0.00 52 P 0.00 4.48 0.00 1.84 2.05 0.00 3.32 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 53 V 8.13 3.03 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 0.57 0.00 0.00 0.85 0.00 0.00 54 G 7.72 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 0.00 0.00 0.00 55 Y 8.11 4.44 0.00 3.10 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 56 N 8.70 4.88 0.00 2.70 2.79 0.00 0.00 6.85 7.61 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 57 K 7.88 4.62 0.00 1.69 1.70 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.34 1.47 7.81 58 D 8.17 4.85 0.00 2.69 2.61 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 59 I 8.16 4.01 1.94 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.00 1.02 0.00 0.00 60 N 8.15 4.77 0.00 2.81 2.78 0.00 0.00 7.48 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 61 E 8.66 3.53 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 2.17 2.28 0.00 62 S 8.51 3.89 0.00 3.96 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 63 D 7.54 5.32 0.00 2.77 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 64 E 9.05 5.25 0.00 1.88 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 65 V 9.02 4.71 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 1.08 0.00 0.00 66 E 8.91 5.24 0.00 2.18 2.26 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 2.69 2.66 0.00 67 V 8.76 4.45 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 0.82 0.00 0.00 1.01 0.00 0.00 68 Y 7.61 3.79 0.00 1.77 2.25 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 69 S 8.55 4.41 0.00 3.25 3.28 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 70 R 8.04 4.84 0.00 1.87 1.96 0.00 3.19 0.00 0.00 2.95 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.47 0.00 71 A 8.60 3.82 1.14 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 72 N 7.48 4.68 0.00 2.75 2.72 0.00 0.00 7.07 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 E 9.53 4.07 0.00 2.12 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 0.00 2.14 2.25 0.00 74 K 7.57 4.49 0.00 1.83 1.84 0.00 1.58 0.00 0.00 1.72 0.00 0.00 2.88 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.31 1.48 7.81 75 E 8.46 4.33 0.00 2.15 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 0.00 2.43 2.43 0.00 76 P 0.00 4.82 0.00 2.50 2.40 0.00 3.85 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.09 0.00 77 C 7.82 4.62 0.00 3.13 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 78 C 8.58 4.51 0.00 2.87 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 79 W 7.73 4.16 0.00 3.34 3.50 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 80 W 8.70 4.87 0.00 3.07 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 81 L 8.78 4.98 0.00 1.88 1.73 1.11 1.20 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 82 A 9.32 5.02 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 K 8.96 4.87 0.00 1.79 1.73 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.39 1.44 7.81 84 V 8.81 4.65 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 0.89 0.00 0.00 1.13 0.00 0.00 85 R 8.80 4.39 0.00 1.83 2.00 0.00 3.03 0.00 0.00 3.24 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.53 0.00 86 M 7.69 4.85 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.59 0.00 87 I 8.11 4.58 1.70 0.00 0.00 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 -0.02 0.28 0.89 0.00 0.00 88 K 9.09 4.35 0.00 1.79 1.82 0.00 1.71 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.48 7.81 89 G 8.74 4.02 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 0.00 0.00 0.00 90 E 8.47 4.11 0.00 1.16 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.89 0.00 91 F 8.00 5.52 0.00 3.15 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 92 Y 9.18 5.19 0.00 2.98 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 93 V 8.55 4.72 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 0.92 0.00 0.00 0.92 0.00 0.00 94 I 8.38 4.91 1.57 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.76 0.86 0.00 0.00 95 E 9.23 4.65 0.00 1.92 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.24 0.00 96 Y 8.50 5.43 0.00 2.95 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 97 A 8.94 4.39 1.40 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 98 A 10.01 3.56 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 99 C 9.48 4.12 0.00 3.22 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 0.00 100 D 7.96 4.85 0.00 2.75 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 0.00 0.00 0.00 101 A 8.65 4.21 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.49 4.03 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 1.34 0.00 0.00 103 Y 8.04 4.70 0.00 3.01 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 0.00 0.00 0.00 0.00 104 N 8.99 4.66 0.00 2.68 2.74 0.00 0.00 6.66 7.61 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 0.00 105 E 7.87 4.74 0.00 1.82 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 2.28 2.39 0.00 106 I 8.21 4.83 1.75 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.46 0.80 0.00 0.00 107 V 8.70 4.58 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 0.95 0.00 0.00 0.97 0.00 0.00 108 T 8.49 4.80 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 109 I 8.25 3.07 1.45 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.01 0.84 0.00 0.00 110 E 8.11 3.76 0.00 1.88 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 2.28 2.39 0.00 111 R 8.28 4.39 0.00 1.91 2.04 0.00 3.21 0.00 0.00 3.29 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.57 0.00 112 L 7.31 4.80 0.00 1.39 1.45 0.66 0.87 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 0.00 113 R 8.59 4.73 0.00 1.78 1.90 0.00 2.78 0.00 0.00 2.25 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.52 0.00 114 S 8.58 4.71 0.00 3.76 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 0.00 115 V 8.44 3.59 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 0.88 0.00 0.00 1.04 0.00 0.00 116 N 8.42 4.51 0.00 3.00 3.10 0.00 0.00 7.24 8.23 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 0.00 117 P 0.00 4.65 0.00 2.20 2.15 0.00 3.88 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.01 0.00 118 N 7.70 4.66 0.00 3.01 2.99 0.00 0.00 6.59 7.05 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 0.00 119 K 8.23 4.42 0.00 1.76 1.75 0.00 1.71 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.39 1.40 7.81 120 P 0.00 4.13 0.00 2.19 2.05 0.00 3.64 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.94 0.00 121 A 7.77 4.62 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 0.00 122 T 8.13 2.48 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 0.89 0.00 0.00 123 K 7.77 3.78 0.00 1.91 1.72 0.00 1.62 0.00 0.00 1.78 0.00 0.00 2.90 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.35 1.35 7.81 124 D 8.44 4.34 0.00 2.61 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 T 7.87 4.21 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 126 F 7.50 4.86 0.00 3.02 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 *128 K 7.57 4.05 0.00 1.74 1.76 0.00 1.64 0.00 0.00 1.72 0.00 0.00 3.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.54 7.81 129 I 8.10 4.42 1.85 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 1.39 0.70 0.89 0.00 0.00 130 K 8.31 4.52 0.00 1.72 1.73 0.00 1.74 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.43 7.81 131 L 8.71 4.11 0.00 1.61 1.60 0.92 1.17 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 0.00 132 D 8.44 4.09 0.00 2.84 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 0.00 0.00 0.00 0.00 133 V 8.34 4.26 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 0.88 0.00 0.00 0.93 0.00 0.00 134 P 0.00 4.40 0.00 2.20 2.07 0.00 3.79 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 1.98 1.95 0.00 * Residues marked with a * may have inaccurate shift predictions.