NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 3.7571 8.0549 120.2705 61.6082 32.6243 174.5247 2 H 4.6505 8.1860 121.3357 53.4003 30.3858 172.8573 3 W 5.0842 8.3122 122.6501 54.7605 32.9103 176.1218 4 T 4.3084 9.0462 113.8006 61.3888 70.4720 175.9636 5 Q 4.0026 8.5780 120.8700 59.1330 28.7155 178.7634 6 E 3.9213 8.1743 119.9390 59.1104 29.7356 178.5820 7 E 3.7648 8.2065 118.6374 59.4901 29.5348 179.3930 8 R 3.4915 7.8229 117.9811 59.3249 30.0190 178.7109 9 D 4.1956 8.2480 117.9293 56.9432 41.0861 177.8804 10 E 3.9097 8.4409 120.3102 59.3247 29.6958 178.8587 11 I 3.1809 7.0609 119.6720 64.2128 37.0327 178.7242 12 V 3.5601 7.7873 119.2310 65.9351 31.2329 178.2431 13 K 4.1351 8.4055 118.6301 59.6359 31.7818 179.4507 14 T 3.9632 7.9496 115.8630 66.9629 68.2955 176.7942 15 F 3.9160 8.3417 118.0089 60.1736 38.9020 177.3001 16 F 4.3992 8.3083 120.0330 60.7404 39.3218 175.9181 17 S 4.3415 7.8054 111.3286 58.4250 65.1803 174.5824 18 A 4.1629 8.0249 122.7000 51.8237 18.9854 178.0336 19 N 4.5907 8.1545 118.9337 52.4863 36.7400 175.7586 20 S 4.0659 7.9220 121.2326 60.9816 63.3046 175.9765 21 S 4.1258 8.0434 117.4049 61.4050 62.6772 176.3280 22 A 3.8879 7.9136 123.5463 55.0844 18.0939 179.3899 23 I 3.5190 7.6652 118.5223 64.7155 37.1436 178.7597 24 G 3.2982 8.1733 106.2575 47.8750 0.0000 175.7374 25 T 3.7332 8.1583 118.3464 66.4506 68.4684 176.8786 26 K 3.7897 7.8924 119.9870 59.2315 31.9190 179.3099 27 A 3.6274 7.8600 121.4012 54.7967 18.2069 179.2572 28 L 3.4451 7.6730 119.0453 58.2815 41.6774 179.0777 29 E 3.7985 7.7598 118.2375 59.2447 29.3719 179.3074 30 R 3.7743 8.0187 119.0272 59.6753 30.1726 178.1661 31 M 4.0684 8.0218 118.1881 58.7718 32.2495 178.1445 32 F 4.6665 7.8761 117.8857 60.2118 38.7643 177.6298 33 V 3.7169 7.0435 115.6900 65.5160 31.7321 177.9941 34 V 3.4743 7.9225 116.9763 64.2518 32.7275 176.0527 35 F 4.1471 7.7863 117.1575 53.7493 39.0429 173.5520 36 P 4.7365 0.0000 0.0000 64.3230 31.4085 177.7865 37 W 4.3352 8.0250 115.1813 59.1076 27.9095 177.8861 38 T 4.3192 7.5367 110.0876 63.8524 68.6675 175.3679 39 N 4.2586 8.2855 119.4688 54.9577 38.6771 176.1534 40 A 3.8148 7.4779 122.3612 55.7241 18.5525 178.2784 41 Y 4.0259 7.4830 111.5735 59.4501 38.1860 176.0327 42 F 4.4790 7.5367 116.6321 56.8846 39.7727 176.6158 43 A 4.0117 7.7370 124.0252 55.0926 18.2726 178.8252 44 K 4.0273 7.6961 111.6259 57.6694 32.0603 176.4481 *48 F 4.5472 7.7505 121.1494 57.9137 40.3075 174.2789 49 S 4.1378 7.6799 120.6984 55.5772 65.0504 174.0346 50 A 3.7358 8.0046 130.9251 55.3635 18.0745 179.3094 51 S 4.4166 7.6163 112.1623 61.1774 62.3213 176.2362 52 I 3.6955 7.3023 122.5910 64.7082 36.8016 177.9601 53 H 4.3156 8.1321 118.8583 59.0592 29.6598 177.1249 54 A 4.0947 8.4370 122.8681 55.0832 18.1484 179.4113 55 A 4.0176 7.9137 118.9189 55.2843 18.4543 179.8953 56 I 3.6049 7.4369 116.9048 64.5395 37.1755 178.6489 57 V 3.6607 7.7351 118.8932 66.2620 31.3476 178.2211 58 V 3.9464 8.4831 118.4218 65.8952 31.3447 178.0146 59 G 3.7316 8.2203 105.3089 47.9890 0.0000 175.4237 60 A 3.9666 7.9953 123.4737 54.6504 18.3405 179.6944 61 L 4.1166 8.4261 117.7216 58.2515 41.7848 179.7231 62 Q 3.7306 8.5647 118.3284 58.9162 28.3829 178.4689 63 D 4.4119 8.0851 118.0550 57.3487 41.6735 177.9329 64 A 4.2225 8.3717 121.3811 54.9511 18.1356 179.6806 65 V 4.0180 7.8553 117.5275 65.5770 31.7147 178.1841 66 K 4.1256 8.1309 115.5956 58.1381 32.5162 177.2211 67 H 4.8758 8.0820 117.8784 53.8320 30.1873 174.9101 68 E 3.9375 8.3001 122.2573 59.2626 29.5430 177.7740 69 D 4.9621 8.0090 115.7647 55.1639 41.4436 175.9022 70 D 4.9956 8.4709 120.4940 53.2469 42.3738 178.3737 71 V 3.6523 8.2364 119.9792 66.0258 31.6914 175.9503 72 K 3.7405 8.1643 118.6224 60.0450 31.6538 177.9769 73 A 4.0765 7.3727 119.7765 54.9985 18.3364 178.5950 74 E 4.3282 8.2619 114.7772 57.2854 30.2308 177.5123 75 F 4.4777 8.0072 117.4332 56.8820 39.4763 177.2333 76 V 3.6408 7.7979 119.5982 66.6347 31.2347 177.6638 77 N 4.3984 8.0683 115.2774 56.0975 38.5754 177.4650 78 I 3.6611 7.5635 120.9066 64.3365 37.1839 178.2664 79 S 4.2811 8.7746 114.2298 61.4548 62.2604 176.0089 80 K 3.7667 8.1594 120.9871 59.6301 31.6948 179.0305 81 A 3.9184 7.8509 120.2677 55.5607 18.3092 179.4943 82 H 4.1403 8.2829 114.1182 58.7223 28.5896 178.0430 83 A 3.0635 7.8952 122.0664 54.6896 18.2768 178.7231 84 D 4.5093 8.2516 115.3047 54.7047 41.6743 177.3767 85 K 4.3253 7.7360 118.2171 57.1929 34.0441 176.5580 86 L 4.2959 7.9687 116.7889 54.4929 42.6046 175.9872 87 H 4.0776 7.7495 113.9450 56.7182 25.8477 174.9407 88 I 3.6514 7.7958 119.5324 60.1171 38.2011 176.0660 89 D 4.4069 8.9694 125.9948 53.4484 41.4511 175.2531 90 P 3.0750 0.0000 0.0000 64.6938 31.1140 178.2693 91 G 3.6964 7.9892 104.6912 46.7440 0.0000 174.8762 92 S 4.5157 7.7464 116.4815 59.2669 63.4375 175.9765 93 F 4.5361 7.5146 121.8637 61.1694 38.7529 177.2559 94 H 4.9235 8.2572 114.6812 57.7266 28.2027 177.3699 95 L 3.6990 7.4642 122.0876 57.3161 41.3988 179.0294 96 L 4.0556 7.8473 120.0892 58.5198 42.2712 179.0318 97 T 3.4108 7.7815 109.3660 64.7308 68.6094 176.1260 98 D 4.4801 8.5152 122.1236 57.3063 40.8095 178.9400 99 S 4.1704 7.9774 115.8693 61.2497 62.7680 176.7068 100 F 3.6638 7.9704 120.4240 60.4774 38.6068 177.5995 101 I 3.7954 7.9051 119.4330 64.5552 37.0382 178.6077 102 V 3.3612 7.8016 118.8724 65.9691 31.3662 177.9388 103 E 3.8329 7.8324 118.3093 59.0030 29.2829 179.0554 104 L 3.6292 8.1476 119.2070 57.3874 41.4997 179.3044 105 A 3.1638 6.9864 120.6676 55.3524 18.0280 179.4974 106 H 4.1920 7.5731 113.0603 58.6025 28.7262 177.4892 107 L 4.0489 7.3000 121.0565 57.4266 42.3661 178.2653 108 K 4.2287 8.2080 117.0761 56.1954 32.8942 178.0498 109 K 3.4961 8.8626 120.0977 57.4025 31.3203 178.0967 110 V 3.8074 8.5337 118.4088 64.2089 31.4911 176.8448 111 A 4.1960 8.1020 123.0070 54.6493 19.0420 178.4338 112 F 4.6480 8.2870 120.0618 57.8528 37.7758 175.1205 113 T 4.2041 7.5697 114.2924 61.4000 71.0872 172.9914 114 P 4.4600 0.0000 0.0000 65.7471 31.2040 178.8359 115 F 4.2476 8.2314 119.2634 61.2677 39.5162 177.3228 116 V 3.4459 7.8689 118.0248 65.5113 31.2641 177.5726 117 F 3.6870 8.5693 120.7561 61.4214 39.1636 177.1364 118 A 3.8875 7.9758 119.9737 54.6834 17.9923 179.7965 119 V 3.4158 7.2801 116.8225 65.9959 31.4775 178.3752 120 W 4.2495 8.2208 118.8328 59.5960 28.9521 178.4524 121 I 4.0540 8.4558 113.3559 64.1051 36.9134 178.0781 122 K 3.8245 8.2659 121.5135 59.0539 32.0810 178.0490 123 F 4.5009 8.6362 121.2725 61.9485 39.1225 177.2954 124 F 4.2467 8.4929 117.0890 60.4643 38.6492 177.5596 125 Q 3.8148 8.3071 119.5401 58.9138 28.8597 178.2208 126 V 3.4531 7.6373 119.2942 65.9513 31.5653 178.1621 127 V 3.0065 7.3389 117.7535 65.8486 31.3111 178.0001 128 I 3.5371 8.2914 120.2839 64.4997 36.7286 178.1575 129 D 4.3282 8.2651 118.6693 57.1529 40.4266 178.4720 130 A 4.0436 7.7907 121.2130 55.2038 18.2235 179.4122 131 I 3.9343 7.4201 114.8163 63.1893 38.5172 177.2061 132 S 4.6831 8.0552 114.8559 59.8663 62.7866 175.8798 133 S 4.2810 7.7929 115.3679 60.6008 62.1329 174.2651 134 Q 4.3654 7.8523 118.7058 55.6492 28.6226 174.7815 135 Y 4.1284 7.9282 117.1340 57.8562 38.4566 175.4836 136 H 4.6526 8.6522 120.9641 56.0458 29.6709 173.3487 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 V 8.05 3.76 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 0.83 0.00 0.00 -0.08 0.00 0.00 2 H 8.19 4.65 0.00 3.11 3.20 0.00 5.83 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 W 8.31 5.08 0.00 3.16 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 4 T 9.05 4.31 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 1.25 0.00 0.00 5 Q 8.58 4.00 0.00 2.09 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.94 0.00 0.00 0.00 0.00 0.00 2.46 2.36 0.00 6 E 8.17 3.92 0.00 2.09 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 2.38 2.47 0.00 7 E 8.21 3.76 0.00 2.40 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 0.00 2.28 2.32 0.00 8 R 7.82 3.49 0.00 1.89 1.78 0.00 3.22 0.00 0.00 2.99 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.74 0.00 9 D 8.25 4.20 0.00 2.77 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 10 E 8.44 3.91 0.00 2.03 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 2.13 2.17 0.00 11 I 7.06 3.18 1.16 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.34 -0.19 0.00 0.00 12 V 7.79 3.56 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 0.96 0.00 0.00 0.75 0.00 0.00 13 K 8.41 4.14 0.00 1.92 1.93 0.00 1.74 0.00 0.00 1.57 0.00 0.00 2.82 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.65 1.65 7.81 14 T 7.95 3.96 4.87 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 1.13 0.00 0.00 15 F 8.34 3.92 0.00 3.07 3.21 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 16 F 8.31 4.40 0.00 3.15 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 S 7.81 4.34 0.00 3.85 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 18 A 8.02 4.16 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 19 N 8.15 4.59 0.00 2.70 2.64 0.00 0.00 6.93 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 S 7.92 4.07 0.00 3.85 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 21 S 8.04 4.13 0.00 3.85 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 22 A 7.91 3.89 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 23 I 7.67 3.52 1.92 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 1.28 0.61 0.71 0.00 0.00 24 G 8.17 3.30 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 0.00 0.00 0.00 0.00 25 T 8.16 3.73 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 1.11 0.00 0.00 26 K 7.89 3.79 0.00 1.71 1.82 0.00 1.53 0.00 0.00 1.54 0.00 0.00 2.87 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.34 1.54 7.81 27 A 7.86 3.63 0.56 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 0.00 0.00 0.00 0.00 0.00 28 L 7.67 3.45 0.00 1.66 1.41 0.64 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 29 E 7.76 3.80 0.00 2.06 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 2.34 2.31 0.00 30 R 8.02 3.77 0.00 1.76 1.95 0.00 2.95 0.00 0.00 2.95 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.48 0.00 31 M 8.02 4.07 0.00 2.00 2.05 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.68 0.00 32 F 7.88 4.67 0.00 3.25 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 33 V 7.04 3.72 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 0.74 0.00 0.00 0.97 0.00 0.00 34 V 7.92 3.47 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 -0.20 0.00 0.00 0.70 0.00 0.00 35 F 7.79 4.15 0.00 2.68 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 36 P 0.00 4.74 0.00 2.26 2.13 0.00 3.96 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.21 0.00 37 W 8.02 4.34 0.00 3.55 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 38 T 7.54 4.32 4.52 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 0.98 0.00 0.00 39 N 8.29 4.26 0.00 2.41 2.59 0.00 0.00 6.91 7.30 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 40 A 7.48 3.81 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 41 Y 7.48 4.03 0.00 1.99 2.46 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 0.00 42 F 7.54 4.48 0.00 2.28 1.67 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 43 A 7.74 4.01 1.18 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 0.00 0.00 44 K 7.70 4.03 0.00 1.72 1.83 0.00 1.74 0.00 0.00 1.53 0.00 0.00 3.01 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.34 1.42 7.81 *48 F 7.75 4.55 0.00 3.11 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 49 S 7.68 4.14 0.00 3.70 3.46 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 0.00 50 A 8.00 3.74 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 S 7.62 4.42 0.00 3.81 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 I 7.30 3.70 1.93 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 1.29 1.18 0.93 0.00 0.00 53 H 8.13 4.32 0.00 3.47 3.46 0.00 5.79 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 A 8.44 4.09 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.91 4.02 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 I 7.44 3.60 1.89 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 1.43 1.11 0.93 0.00 0.00 57 V 7.74 3.66 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 1.27 0.00 0.00 1.15 0.00 0.00 58 V 8.48 3.95 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 1.23 0.00 0.00 59 G 8.22 3.73 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 0.00 0.00 0.00 60 A 8.00 3.97 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 61 L 8.43 4.12 0.00 2.15 1.98 0.92 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 62 Q 8.56 3.73 0.00 2.36 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.80 0.00 0.00 0.00 0.00 0.00 2.69 2.78 0.00 63 D 8.09 4.41 0.00 2.78 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 64 A 8.37 4.22 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 65 V 7.86 4.02 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 0.46 0.00 0.00 -0.16 0.00 0.00 66 K 8.13 4.13 0.00 1.79 1.64 0.00 1.62 0.00 0.00 1.70 0.00 0.00 3.09 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.42 1.44 7.81 67 H 8.08 4.88 0.00 3.29 3.21 0.00 5.66 0.00 0.00 0.00 0.00 8.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 E 8.30 3.94 0.00 1.64 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.47 0.00 69 D 8.01 4.96 0.00 2.77 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 70 D 8.47 5.00 0.00 2.66 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 71 V 8.24 3.65 1.96 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 0.49 0.00 0.00 0.98 0.00 0.00 72 K 8.16 3.74 0.00 1.88 1.83 0.00 1.68 0.00 0.00 1.80 0.00 0.00 3.01 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.53 1.62 7.81 73 A 7.37 4.08 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.26 4.33 0.00 2.20 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 0.00 2.58 2.50 0.00 75 F 8.01 4.48 0.00 3.18 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 76 V 7.80 3.64 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 1.14 0.00 0.00 1.07 0.00 0.00 77 N 8.07 4.40 0.00 2.81 2.82 0.00 0.00 7.02 6.91 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 78 I 7.56 3.66 1.65 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.84 0.80 0.00 0.00 79 S 8.77 4.28 0.00 4.10 4.16 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 80 K 8.16 3.77 0.00 1.83 1.83 0.00 1.72 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.67 7.81 81 A 7.85 3.92 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.28 4.14 0.00 3.68 3.81 0.00 5.81 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 A 7.90 3.06 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 84 D 8.25 4.51 0.00 2.71 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 85 K 7.74 4.33 0.00 1.62 1.88 0.00 1.75 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.29 1.40 7.81 86 L 7.97 4.30 0.00 1.62 1.64 0.74 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 87 H 7.75 4.08 0.00 3.37 3.47 0.00 5.89 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 I 7.80 3.65 1.88 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.78 0.32 0.00 0.00 89 D 8.97 4.41 0.00 2.82 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 90 P 0.00 3.07 0.00 1.91 1.04 0.00 3.54 0.00 0.00 3.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.15 0.00 91 G 7.99 3.70 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 0.00 0.00 0.00 92 S 7.75 4.52 0.00 3.98 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 93 F 7.51 4.54 0.00 3.16 2.97 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 94 H 8.26 4.92 0.00 3.46 3.62 0.00 5.82 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 L 7.46 3.70 0.00 1.68 1.23 0.82 -0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 0.00 0.00 0.00 0.00 96 L 7.85 4.06 0.00 1.88 1.96 1.03 0.99 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 97 T 7.78 3.41 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 1.12 0.00 0.00 98 D 8.52 4.48 0.00 2.82 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 99 S 7.98 4.17 0.00 3.90 3.85 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 0.00 100 F 7.97 3.66 0.00 2.80 2.99 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 0.00 101 I 7.91 3.80 2.19 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.07 1.06 0.00 0.00 102 V 7.80 3.36 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 0.85 0.00 0.00 0.94 0.00 0.00 103 E 7.83 3.83 0.00 1.89 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 2.23 2.40 0.00 104 L 8.15 3.63 0.00 1.18 1.13 0.14 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 105 A 6.99 3.16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 H 7.57 4.19 0.00 3.15 3.22 0.00 5.67 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 L 7.30 4.05 0.00 1.52 1.66 0.84 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 108 K 8.21 4.23 0.00 2.02 1.99 0.00 2.23 0.00 0.00 1.94 0.00 0.00 2.95 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.47 1.52 7.81 109 K 8.86 3.50 0.00 1.88 1.44 0.00 1.65 0.00 0.00 1.85 0.00 0.00 2.81 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.51 7.81 110 V 8.53 3.81 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 0.72 0.00 0.00 0.97 0.00 0.00 111 A 8.10 4.20 1.46 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 0.00 0.00 0.00 112 F 8.29 4.65 0.00 2.90 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 0.00 113 T 7.57 4.20 4.36 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 1.36 0.00 0.00 114 P 0.00 4.46 0.00 2.28 2.24 0.00 3.70 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 2.20 2.28 0.00 115 F 8.23 4.25 0.00 3.08 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 0.00 116 V 7.87 3.45 2.13 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 1.09 0.00 0.00 1.03 0.00 0.00 117 F 8.57 3.69 0.00 2.75 2.97 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 0.00 118 A 7.98 3.89 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 V 7.28 3.42 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 0.68 0.00 0.00 0.61 0.00 0.00 120 W 8.22 4.25 0.00 3.99 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 0.00 121 I 8.46 4.05 2.02 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 1.65 0.67 1.21 0.00 0.00 122 K 8.27 3.82 0.00 1.89 2.07 0.00 1.45 0.00 0.00 1.34 0.00 0.00 2.13 0.00 0.00 2.55 0.00 0.00 0.00 0.00 1.08 1.20 7.81 123 F 8.64 4.50 0.00 2.85 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 0.00 124 F 8.49 4.25 0.00 3.39 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 0.00 125 Q 8.31 3.81 0.00 2.33 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.80 0.00 0.00 0.00 0.00 0.00 2.33 2.37 0.00 126 V 7.64 3.45 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 0.95 0.00 0.00 0.90 0.00 0.00 127 V 7.34 3.01 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 0.73 0.00 0.00 0.07 0.00 0.00 128 I 8.29 3.54 1.87 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 1.59 0.88 0.99 0.00 0.00 129 D 8.27 4.33 0.00 2.64 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 0.00 130 A 7.79 4.04 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 I 7.42 3.93 1.79 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.85 0.14 0.00 0.00 132 S 8.06 4.68 0.00 3.97 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 S 7.79 4.28 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 0.00 134 Q 7.85 4.37 0.00 2.09 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.62 0.00 0.00 0.00 0.00 0.00 2.38 2.64 0.00 135 Y 7.93 4.13 0.00 3.10 2.97 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 0.00 136 H 8.65 4.65 0.00 3.13 3.15 0.00 5.73 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.