NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 V 4.1377 8.1545 117.9094 60.5296 33.2814 175.3574 4 L 4.3540 8.0521 123.6600 51.1375 44.6708 166.1973 5 V 3.8140 9.1259 124.8166 61.1599 33.1021 174.4887 6 P 4.4530 0.0000 0.0000 62.1833 33.4296 175.3179 *8 V 4.1473 8.2191 118.5768 63.5939 33.1948 175.2925 9 V 4.9685 8.3628 124.2078 61.2914 33.3920 174.5083 10 E 4.7126 9.1995 127.1007 54.8754 32.8627 175.3005 11 Q 4.5173 8.5963 123.9069 55.4868 28.2424 175.2629 12 T 4.4847 8.8711 123.0803 61.4648 70.4599 176.3935 13 S 4.0666 8.8902 120.8781 62.5496 62.6822 176.8293 14 R 4.3481 8.9814 114.5392 55.8694 30.0108 178.6595 15 G 3.8251 6.7765 105.1341 45.5576 0.0000 171.2365 16 E 5.6423 8.3414 121.2734 55.3553 31.1492 176.5936 17 R 4.7496 8.4840 122.2810 54.8382 33.8128 172.3141 18 A 5.0040 8.2970 122.6155 51.8472 20.2704 176.2833 19 Y 4.8955 8.4028 115.8343 56.4994 42.4990 175.3888 20 D 4.7195 8.8412 122.2929 52.7398 40.9054 177.1108 21 I 3.5348 8.2787 119.9264 64.6742 37.7655 177.6489 22 Y 4.1759 7.5242 116.8602 61.2794 37.4867 178.5789 23 S 4.2042 7.9951 111.8302 61.1200 62.7488 175.9389 24 R 3.5338 8.0369 121.7397 59.1931 29.8509 178.5077 25 L 4.0620 8.1849 118.8033 57.3975 41.4823 179.0479 26 L 4.1530 8.1213 120.7932 58.0894 41.7284 178.8022 27 K 4.0865 7.8429 118.3359 58.3233 32.0777 177.4314 28 D 4.7704 7.6881 117.2678 53.4713 41.3082 176.1813 29 R 3.8658 8.0538 117.8203 57.2755 27.8989 175.2433 30 V 4.5194 7.7773 117.1843 61.2403 33.1808 174.6576 31 I 4.6488 8.8478 128.6324 59.5406 40.2517 174.4048 32 F 4.7079 8.9778 125.3938 56.1192 40.3596 175.2316 33 L 4.6201 9.2603 127.5346 53.5081 42.9781 175.3193 34 V 5.2842 7.4271 117.7855 59.5642 35.9131 177.3864 35 G 3.8084 8.6102 109.6117 44.7130 0.0000 171.9888 36 Q 4.3889 8.4195 118.1935 55.6992 29.7673 176.5163 37 V 3.9130 8.7602 125.1328 63.0300 32.4799 174.7256 38 E 5.1070 8.4049 124.5732 55.3244 32.5746 174.9008 39 D 4.4599 8.9544 118.8008 58.0155 41.0359 178.7640 40 H 4.1195 8.9407 114.9676 57.6625 30.0030 176.1497 *42 A 4.2911 8.0444 121.9481 52.4106 20.2918 179.3890 43 N 4.4106 8.2565 113.2816 56.1871 38.4153 177.6697 44 L 3.9187 7.7399 119.9561 57.7460 41.4914 179.4513 45 A 3.9938 7.8449 118.9362 55.2286 18.4993 179.2553 46 I 3.8134 7.6721 116.9772 64.4360 37.3943 178.0845 47 A 4.2587 8.2831 121.8372 55.2139 18.1748 180.3828 48 Q 4.4241 8.0948 114.6570 56.4863 28.7134 178.5395 *50 L 4.3160 7.9109 122.1004 54.9286 44.0768 179.0421 51 F 4.2660 8.6434 120.2801 61.5083 39.2715 177.2272 52 L 3.6262 8.0581 118.4792 57.4978 41.1262 179.0872 53 E 3.8301 7.9859 118.0041 59.3503 29.7061 178.3527 54 S 4.1691 7.7674 111.9761 61.3010 62.4772 175.7379 55 E 4.2188 7.5920 120.4469 58.0227 29.1798 177.0324 56 N 4.5694 7.8252 120.0741 52.1072 40.3693 172.9602 57 P 4.1790 0.0000 0.0000 64.2916 31.6826 177.1064 58 N 4.7950 8.0915 114.0037 53.0746 40.1386 175.1000 59 K 4.3604 7.3642 117.6733 55.3912 32.9725 176.8833 60 D 4.7105 8.7669 123.3940 55.3211 41.6884 175.9218 61 I 4.5141 8.7623 122.2485 59.7218 40.2682 174.3900 62 N 5.3118 9.0432 123.3218 51.4841 41.3949 173.2544 63 L 4.9160 9.1460 127.4572 53.6974 44.2708 174.5371 64 Y 5.1013 9.1211 125.8784 56.7387 39.6573 174.8295 65 I 4.8617 8.8006 126.0569 59.6061 40.0973 174.8606 66 N 5.3611 9.4519 125.9184 51.5647 39.5844 170.9207 67 S 5.2530 9.6460 116.3301 54.3562 65.3836 172.2403 68 P 4.6008 0.0000 0.0000 62.6744 32.1485 175.4212 69 G 3.7697 7.5301 105.9689 45.2471 0.0000 171.0049 70 G 4.1235 8.6398 104.5943 43.8891 0.0000 172.7488 71 A 4.6246 8.3140 121.6481 50.1773 20.3192 178.6649 72 V 3.6275 8.5171 122.7343 66.0581 31.8320 177.4279 73 T 4.0187 7.9453 108.7070 64.6865 68.4741 175.4917 74 S 4.2398 8.0998 117.8305 61.2948 63.4730 176.8362 75 A 4.6059 7.7160 125.5086 51.5251 17.2825 179.0656 *77 A 4.3317 8.0709 125.2419 53.3780 20.9314 180.0216 78 I 3.7066 7.4176 115.3304 64.6332 37.2162 177.4445 79 Y 4.2476 8.1596 119.3786 61.1942 38.8641 177.9623 80 D 4.4465 8.1999 118.9293 57.2240 41.0067 178.9455 81 T 3.9421 7.8427 116.1506 63.8450 68.3304 176.3188 *83 Q 4.1980 8.1102 121.4883 55.8673 30.9714 176.9760 84 F 4.3925 8.1652 119.5599 61.0605 39.5955 176.4352 85 V 3.7953 7.5377 112.6133 60.8995 31.9473 176.4606 86 K 3.9753 8.6678 124.8520 58.9033 32.2698 176.1757 87 P 4.3802 0.0000 0.0000 62.5318 32.0216 176.3523 88 D 4.3374 8.8074 123.1774 55.0282 42.2208 175.7224 89 V 4.5511 8.3221 123.2880 61.0936 32.6770 174.2676 90 R 4.6200 8.9395 129.8570 56.3147 30.9010 175.0822 91 T 5.1997 8.9156 116.1747 59.8394 72.0203 172.7344 92 L 4.9779 8.8527 125.9393 53.5348 45.4618 174.6234 93 C 4.8688 8.9764 128.4656 58.3978 31.5993 173.9456 94 I 3.4861 8.2461 122.0687 63.7044 37.5830 176.3676 95 G 4.1126 8.3332 107.7325 46.3249 0.0000 171.8335 96 Q 5.2377 8.9136 118.7796 53.2432 33.1836 174.4338 97 A 4.7858 9.1960 124.0322 49.7206 21.4712 175.9028 98 A 4.3018 8.6984 124.4285 51.6794 21.7727 177.1492 99 S 3.8721 8.3444 111.8591 61.8044 61.9313 176.4356 100 A 4.0877 7.9655 122.9922 55.0476 18.1204 179.7306 101 G 3.5111 8.0135 103.5728 47.8427 0.0000 175.5551 102 A 3.9884 8.7614 124.5651 54.8087 18.2126 179.3660 103 L 3.8553 7.9203 118.7234 58.4006 41.8832 179.3324 104 L 4.1255 7.4026 117.5548 57.3619 41.8899 178.7104 105 L 4.0632 8.3458 120.6248 58.4096 41.8515 179.1452 106 A 4.8545 7.7366 120.7855 54.1298 18.3391 178.7870 107 G 3.9473 7.5255 102.2393 44.1758 0.0000 173.8259 108 G 3.9894 7.3146 107.8913 45.5422 0.0000 173.6449 109 A 4.3679 8.7273 121.8447 51.3761 19.6669 177.4588 110 K 3.9885 8.6764 119.6549 58.0712 32.3845 177.8645 111 G 3.9808 9.2349 111.7708 45.8878 0.0000 173.5691 112 K 4.7733 8.1231 119.2116 56.1266 33.7654 175.4359 113 R 4.9441 8.0178 118.9743 54.0226 32.9294 175.1674 114 H 5.5402 9.3861 119.8063 54.5105 34.3586 171.3512 115 C 5.1472 7.8975 112.7495 57.8168 33.3324 172.6806 116 L 4.8351 8.2102 118.5239 52.3761 43.5146 176.5959 117 P 4.1885 0.0000 0.0000 65.4863 31.3190 177.4064 118 H 4.8172 7.9099 112.2867 55.3973 29.0685 174.7192 119 S 4.5822 7.8090 116.1198 58.9650 63.7101 173.7580 120 S 4.6811 8.9950 116.6713 56.7090 64.9856 173.2707 121 V 5.1344 8.3475 125.3081 59.9951 35.2027 173.8994 *123 I 4.2259 8.0097 115.1495 61.1575 38.8892 174.1694 124 H 5.2938 8.4085 118.7646 54.1320 31.8172 172.7475 125 Q 4.3170 8.8080 118.3726 55.8240 29.2967 176.6380 126 V 3.8539 8.2875 112.8771 61.4453 32.2341 175.8407 127 L 4.8637 8.0887 121.6495 53.4483 44.5955 177.0524 128 G 4.0040 7.4033 108.4902 47.1449 0.0000 172.5060 129 G 4.5035 7.9578 115.3422 45.9349 0.0000 170.9615 130 Y 4.7183 7.8179 121.4074 56.0818 41.8949 173.8457 131 Q 4.3411 7.2532 124.0572 52.8965 32.5227 175.5998 132 G 3.8497 8.2304 111.2711 45.4857 0.0000 172.3680 133 Q 4.3072 8.2887 120.0733 55.4931 30.7653 177.0349 134 G 3.8127 8.7700 110.1909 48.5603 0.0000 175.7842 135 T 3.8951 8.0274 117.8011 66.7279 68.4078 176.1361 136 D 4.2954 8.0913 119.8678 57.3246 40.8115 178.5974 137 I 3.7063 8.2012 120.7360 64.6371 37.2190 178.5077 138 Q 3.9725 8.3023 118.8546 58.8629 28.3813 178.7587 139 I 3.6280 7.6204 120.8633 64.8217 37.1296 178.2476 140 H 4.1120 8.3485 116.8563 58.3441 28.4913 177.7421 141 A 4.0163 8.3130 123.2327 54.8534 18.1561 179.8840 142 K 3.9090 7.9193 116.7869 59.5453 32.1086 179.2802 143 Q 3.9279 7.7832 119.7465 59.5586 28.8798 178.4145 144 T 3.8524 8.0461 116.7617 66.8124 68.3877 176.3185 145 Q 3.9217 8.1606 121.3914 59.0237 28.9741 178.3036 146 R 3.8452 8.0108 119.9056 59.3111 30.0613 178.7000 147 V 3.5483 7.9354 118.1691 65.9292 31.5822 177.7295 148 S 4.0575 8.2646 113.1248 61.7332 62.0972 176.0307 149 D 4.3584 8.3322 121.6672 57.3506 40.4455 178.6916 150 Q 3.9407 8.4268 119.0237 58.8308 28.7116 178.6237 151 L 3.8250 8.0976 121.4407 58.2848 42.1238 178.7240 152 N 4.2981 7.9167 115.7560 56.5882 38.5064 177.4390 153 Q 4.0115 8.3231 119.5415 58.9178 28.6090 179.0034 154 I 3.6979 7.9583 121.0815 64.3032 37.0387 178.4725 155 L 4.0010 8.0455 119.6782 57.5651 41.3354 179.3614 156 A 3.9505 8.1000 120.6921 55.0915 18.1562 179.2704 157 K 3.7289 7.7311 116.5899 60.3141 32.2851 178.1161 158 H 4.5041 7.9280 114.4854 57.7943 28.9495 176.9815 159 T 4.7143 7.7155 111.8133 60.9936 69.3894 176.0933 160 G 3.9039 8.3971 109.8655 45.0761 0.0000 173.6044 161 K 4.0818 7.2757 118.3909 56.1044 32.8963 176.7147 162 D 4.6030 8.2010 119.5417 53.8848 42.8019 177.7182 163 I 3.6903 8.3049 123.7849 64.8782 37.2282 178.6568 164 E 4.0142 8.0971 118.7104 59.2889 29.3136 179.2808 165 R 3.8706 7.7444 118.4639 59.1251 30.2504 178.5679 166 V 3.5866 7.7908 118.1326 65.9575 31.3746 177.3228 167 E 3.8744 8.2161 118.1118 59.5038 29.3357 178.5661 168 K 4.0592 7.9659 119.2467 59.5616 32.0154 178.5711 169 D 4.1506 7.9649 118.7053 56.5767 40.9122 177.7509 170 T 4.2829 7.7427 108.3711 61.6893 68.9264 175.8347 171 N 4.2650 7.5153 119.8179 55.7212 39.1046 174.0913 172 R 4.7030 7.2256 115.5131 53.4424 34.1529 174.2711 173 D 4.2849 8.6922 118.2929 55.7096 41.1667 176.3077 174 Y 4.5986 8.3869 124.9399 55.5790 40.1783 174.4734 175 F 4.4957 8.5150 124.9155 56.9075 39.7888 175.0503 176 L 4.9700 8.8021 123.1526 52.7620 44.9866 176.8307 177 T 4.0499 8.9960 113.5349 60.6033 69.8880 173.6157 178 P 4.1994 0.0000 0.0000 66.0114 31.2195 178.6614 179 E 3.9550 8.1490 116.5210 59.6368 29.3421 179.2196 180 E 4.0161 8.2788 118.2922 59.2672 29.6076 179.2266 181 A 3.9365 8.4475 121.3650 55.0386 18.1894 179.8439 182 V 3.7951 7.7223 117.1840 65.7239 31.7502 177.5412 183 E 4.0797 8.1121 117.6319 59.5290 29.5324 177.8480 184 Y 4.0550 8.6259 119.5963 59.2433 39.0256 176.6782 185 G 4.1546 8.0627 106.3376 45.1250 0.0000 175.2703 186 L 4.0835 8.2827 121.0283 56.8333 41.6171 176.6561 187 I 4.9803 7.3945 109.7743 59.3180 40.8830 174.8305 188 D 4.7761 8.5386 120.1584 55.8546 42.3762 177.1626 189 S 4.6174 7.5785 110.2218 57.4515 66.3243 173.5180 190 I 4.5357 8.1070 121.5912 59.9894 38.6771 176.3506 191 F 4.9846 8.3594 126.3924 56.7658 37.8769 175.7388 192 K 4.3656 8.4718 122.4873 55.3440 33.3527 176.7816 193 E 4.0218 8.7013 122.4127 56.2239 29.7867 177.6656 194 R 4.0469 8.5958 120.4891 55.4737 30.1103 174.8432 195 P 4.3923 0.0000 0.0000 63.1539 31.2247 176.0830 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 V 8.15 4.14 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 0.90 0.00 0.00 0.93 0.00 0.00 4 L 8.05 4.35 0.00 1.69 1.40 0.92 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 5 V 9.13 3.81 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 0.89 0.00 0.00 1.00 0.00 0.00 6 P 0.00 4.45 0.00 2.04 1.96 0.00 3.52 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.02 0.00 *8 V 8.22 4.15 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 0.96 0.00 0.00 0.92 0.00 0.00 9 V 8.36 4.97 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 0.95 0.00 0.00 0.94 0.00 0.00 10 E 9.20 4.71 0.00 2.16 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 2.33 2.36 0.00 11 Q 8.60 4.52 0.00 2.08 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 6.94 0.00 0.00 0.00 0.00 0.00 2.30 2.39 0.00 12 T 8.87 4.48 4.47 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 1.28 0.00 0.00 13 S 8.89 4.07 0.00 3.87 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 14 R 8.98 4.35 0.00 1.82 1.81 0.00 3.28 0.00 0.00 3.23 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.18 0.00 15 G 6.78 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 16 E 8.34 5.64 0.00 2.05 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 2.22 2.14 0.00 17 R 8.48 4.75 0.00 1.47 1.77 0.00 3.24 0.00 0.00 3.34 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.16 0.00 18 A 8.30 5.00 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 19 Y 8.40 4.90 0.00 2.83 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 20 D 8.84 4.72 0.00 2.88 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 21 I 8.28 3.53 1.66 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.14 0.19 0.00 0.00 22 Y 7.52 4.18 0.00 3.24 2.93 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 23 S 8.00 4.20 0.00 4.28 4.23 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 24 R 8.04 3.53 0.00 1.80 1.99 0.00 2.89 0.00 0.00 2.84 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.60 0.00 25 L 8.18 4.06 0.00 1.99 1.83 1.10 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 26 L 8.12 4.15 0.00 2.02 1.90 1.07 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 27 K 7.84 4.09 0.00 1.72 1.72 0.00 1.30 0.00 0.00 1.41 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.45 7.81 28 D 7.69 4.77 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 29 R 8.05 3.87 0.00 2.02 2.11 0.00 3.05 0.00 0.00 3.06 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.52 0.00 30 V 7.78 4.52 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 0.26 0.00 0.00 0.71 0.00 0.00 31 I 8.85 4.65 1.86 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.82 0.98 0.00 0.00 32 F 8.98 4.71 0.00 2.77 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 33 L 9.26 4.62 0.00 1.71 1.57 0.94 0.79 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 34 V 7.43 5.28 2.18 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 1.30 0.00 0.00 0.96 0.00 0.00 35 G 8.61 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 0.00 0.00 0.00 0.00 36 Q 8.42 4.39 0.00 1.97 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.36 6.93 0.00 0.00 0.00 0.00 0.00 2.38 2.32 0.00 37 V 8.76 3.91 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 0.97 0.00 0.00 0.94 0.00 0.00 38 E 8.40 5.11 0.00 1.96 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 2.19 2.45 0.00 39 D 8.95 4.46 0.00 2.75 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 40 H 8.94 4.12 0.00 3.19 3.56 0.00 5.81 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *42 A 8.04 4.29 1.42 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 43 N 8.26 4.41 0.00 2.71 2.85 0.00 0.00 7.08 6.26 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 44 L 7.74 3.92 0.00 1.62 1.68 0.86 0.99 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 45 A 7.84 3.99 1.35 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 46 I 7.67 3.81 2.01 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 1.47 0.83 0.94 0.00 0.00 47 A 8.28 4.26 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 48 Q 8.09 4.42 0.00 2.34 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.33 0.00 0.00 0.00 0.00 0.00 2.43 2.54 0.00 *50 L 7.91 4.32 0.00 1.96 1.84 0.99 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 51 F 8.64 4.27 0.00 3.12 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 L 8.06 3.63 0.00 1.72 1.63 0.94 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 53 E 7.99 3.83 0.00 1.91 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 2.22 2.29 0.00 54 S 7.77 4.17 0.00 3.91 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 63 L 9.15 4.92 0.00 1.73 1.69 0.98 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 64 Y 9.12 5.10 0.00 1.97 2.36 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 65 I 8.80 4.86 1.87 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 1.13 1.52 0.92 0.00 0.00 66 N 9.45 5.36 0.00 2.77 2.73 0.00 0.00 6.17 6.84 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 67 S 9.65 5.25 0.00 3.89 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 P 0.00 4.60 0.00 2.25 2.32 0.00 4.02 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 2.13 1.98 0.00 69 G 7.53 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 0.00 0.00 0.00 70 G 8.64 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 A 8.31 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 72 V 8.52 3.63 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 0.82 0.00 0.00 0.91 0.00 0.00 73 T 7.95 4.02 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 1.22 0.00 0.00 74 S 8.10 4.24 0.00 4.09 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 75 A 7.72 4.61 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 *77 A 8.07 4.33 1.34 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 0.00 0.00 78 I 7.42 3.71 2.04 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 1.43 0.77 0.94 0.00 0.00 79 Y 8.16 4.25 0.00 2.92 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 80 D 8.20 4.45 0.00 2.76 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 90 R 8.94 4.62 0.00 2.01 2.09 0.00 3.49 0.00 0.00 3.43 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.95 0.00 91 T 8.92 5.20 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 1.28 0.00 0.00 92 L 8.85 4.98 0.00 1.70 1.21 0.88 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 93 C 8.98 4.87 0.00 3.00 2.76 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 0.00 0.00 0.00 94 I 8.25 3.49 1.89 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.76 0.70 0.00 0.00 95 G 8.33 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 96 Q 8.91 5.24 0.00 2.18 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.71 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 97 A 9.20 4.79 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 98 A 8.70 4.30 1.29 0.00 0.00 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124 H 8.41 5.29 0.00 3.04 3.28 0.00 5.76 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 Q 8.81 4.32 0.00 2.05 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.94 0.00 0.00 0.00 0.00 0.00 2.43 2.32 0.00 126 V 8.29 3.85 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 0.72 0.00 0.00 0.93 0.00 0.00 127 L 8.09 4.86 0.00 1.60 1.54 0.88 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 128 G 7.40 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 G 7.96 4.50 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 0.00 0.00 0.00 130 Y 7.82 4.72 0.00 2.82 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 0.00 131 Q 7.25 4.34 0.00 1.79 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.90 0.00 0.00 0.00 0.00 0.00 2.09 2.24 0.00 132 G 8.23 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 0.00 0.00 0.00 133 Q 8.29 4.31 0.00 2.32 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.78 0.00 0.00 0.00 0.00 0.00 2.48 2.47 0.00 134 G 8.77 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 0.00 0.00 0.00 0.00 135 T 8.03 3.90 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 1.20 0.00 0.00 136 D 8.09 4.30 0.00 3.01 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 0.00 137 I 8.20 3.71 2.10 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.11 0.96 0.00 0.00 138 Q 8.30 3.97 0.00 2.18 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.68 2.54 0.00 139 I 7.62 3.63 1.86 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 1.45 1.43 0.71 0.00 0.00 140 H 8.35 4.11 0.00 2.80 3.22 0.00 5.62 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 0.00 141 A 8.31 4.02 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 0.00 142 K 7.92 3.91 0.00 1.94 1.83 0.00 1.64 0.00 0.00 1.54 0.00 0.00 2.87 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.43 1.55 7.81 143 Q 7.78 3.93 0.00 2.03 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.78 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 144 T 8.05 3.85 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 1.21 0.00 0.00 145 Q 8.16 3.92 0.00 2.25 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 146 R 8.01 3.85 0.00 1.91 2.04 0.00 3.13 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.62 0.00 147 V 7.94 3.55 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 1.01 0.00 0.00 0.95 0.00 0.00 148 S 8.26 4.06 0.00 3.96 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 D 8.33 4.36 0.00 2.84 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 0.00 150 Q 8.43 3.94 0.00 2.20 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.79 0.00 0.00 0.00 0.00 0.00 2.37 2.56 0.00 151 L 8.10 3.82 0.00 1.69 1.77 0.83 0.93 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 0.00 152 N 7.92 4.30 0.00 2.91 2.83 0.00 0.00 7.09 8.09 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 0.00 153 Q 8.32 4.01 0.00 2.19 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.82 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 154 I 7.96 3.70 1.74 0.00 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.19 0.20 0.00 0.00 155 L 8.05 4.00 0.00 1.70 1.77 0.88 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 156 A 8.10 3.95 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 0.00 157 K 7.73 3.73 0.00 1.83 2.05 0.00 1.82 0.00 0.00 1.73 0.00 0.00 2.97 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.30 1.46 7.81 158 H 7.93 4.50 0.00 3.17 3.50 0.00 5.70 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 T 7.72 4.71 4.47 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 1.43 0.00 0.00 160 G 8.40 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 0.00 0.00 0.00 161 K 7.28 4.08 0.00 1.71 1.65 0.00 1.29 0.00 0.00 1.39 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.17 1.11 7.81 162 D 8.20 4.60 0.00 2.65 2.76 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 0.00 0.00 0.00 163 I 8.30 3.69 1.85 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 1.62 0.61 0.89 0.00 0.00 164 E 8.10 4.01 0.00 2.03 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.41 0.00 165 R 7.74 3.87 0.00 1.87 2.02 0.00 3.20 0.00 0.00 3.23 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.79 0.00 166 V 7.79 3.59 2.22 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 0.99 0.00 0.00 1.05 0.00 0.00 167 E 8.22 3.87 0.00 2.01 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 2.31 2.31 0.00 168 K 7.97 4.06 0.00 1.93 1.89 0.00 1.66 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.39 1.45 7.81 169 D 7.96 4.15 0.00 2.66 1.77 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 0.00 170 T 7.74 4.28 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 1.18 0.00 0.00 171 N 7.52 4.27 0.00 2.75 2.96 0.00 0.00 6.88 7.53 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 0.00 172 R 7.23 4.70 0.00 1.82 1.82 0.00 3.31 0.00 0.00 3.25 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.61 0.00 173 D 8.69 4.28 0.00 2.57 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 0.00 0.00 0.00 0.00 174 Y 8.39 4.60 0.00 3.06 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 F 8.51 4.50 0.00 2.87 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 0.00 176 L 8.80 4.97 0.00 1.47 1.44 0.78 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 0.00 0.00 0.00 0.00 177 T 9.00 4.05 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 1.22 0.00 0.00 178 P 0.00 4.20 0.00 2.14 2.12 0.00 3.58 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 2.29 2.17 0.00 179 E 8.15 3.96 0.00 2.05 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 2.46 0.00 180 E 8.28 4.02 0.00 2.21 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.33 0.00 181 A 8.45 3.94 1.35 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 0.00 182 V 7.72 3.80 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 1.08 0.00 0.00 0.97 0.00 0.00 183 E 8.11 4.08 0.00 2.04 2.18 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 2.35 2.34 0.00 184 Y 8.63 4.06 0.00 3.20 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 0.00 185 G 8.06 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 0.00 186 L 8.28 4.08 0.00 1.89 1.74 0.78 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 187 I 7.39 4.98 1.90 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.93 0.85 0.00 0.00 188 D 8.54 4.78 0.00 2.55 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 0.00 189 S 7.58 4.62 0.00 3.87 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 0.00 190 I 8.11 4.54 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.56 0.93 0.00 0.00 191 F 8.36 4.98 0.00 2.91 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 0.00 192 K 8.47 4.37 0.00 1.68 1.76 0.00 1.78 0.00 0.00 1.72 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.47 1.67 7.81 193 E 8.70 4.02 0.00 1.97 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 2.32 0.00 194 R 8.60 4.05 0.00 1.90 1.93 0.00 3.07 0.00 0.00 3.21 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.66 0.00 195 P 0.00 4.39 0.00 2.06 2.04 0.00 3.70 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.13 0.00 * Residues marked with a * may have inaccurate shift predictions.