REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE YYMDVQEAKL RDKMRGTGVS VTRSGDNIIL NMPNNVTFDS SSATLKPAGA DATA SEQUENCE NTLTGVAMVL KEYPKTAVNV IGYTDSTGGH DLNMRLSQQR ADSVASALIT DATA SEQUENCE QGVDASRIRT QGLGPANPIA SNSTAEGKAQ NRRVEITLSP LLEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 4.568 4.550 0.030 0.000 0.201 1 Y C 0.000 175.974 175.900 0.123 0.000 1.272 1 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 1 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 2 Y N -2.174 118.271 120.300 0.241 0.000 2.884 2 Y HA -0.471 4.147 4.550 0.113 0.000 0.483 2 Y C -1.130 174.636 175.900 -0.224 0.000 1.209 2 Y CA 2.108 60.230 58.100 0.036 0.000 2.681 2 Y CB -0.778 37.696 38.460 0.024 0.000 0.894 2 Y HN 0.140 9.013 8.280 0.988 0.000 0.529 3 M N -1.634 117.814 119.600 -0.254 0.000 2.441 3 M HA -0.058 4.092 4.480 -0.549 0.000 0.244 3 M C 0.400 176.481 176.300 -0.365 0.000 1.122 3 M CA 0.816 55.898 55.300 -0.363 0.000 1.041 3 M CB 0.319 32.803 32.600 -0.193 0.000 1.438 3 M HN -0.308 7.816 8.290 -0.089 0.112 0.484 4 D N 1.224 121.327 120.400 -0.494 0.000 2.092 4 D HA -0.300 4.111 4.640 -0.382 0.000 0.193 4 D C 1.925 178.019 176.300 -0.344 0.000 0.994 4 D CA 4.247 57.925 54.000 -0.536 0.000 0.828 4 D CB -0.388 39.747 40.800 -1.109 0.000 0.963 4 D HN 0.194 8.180 8.370 -0.570 0.042 0.450 5 V N -1.492 118.244 119.914 -0.298 0.000 2.515 5 V HA -0.354 3.727 4.120 -0.066 0.000 0.250 5 V C 1.064 177.052 176.094 -0.177 0.000 1.058 5 V CA 2.641 64.863 62.300 -0.131 0.000 1.064 5 V CB -0.017 31.815 31.823 0.015 0.000 0.675 5 V HN -0.178 7.796 8.190 -0.359 0.000 0.461 6 Q N -0.658 118.933 119.800 -0.349 0.000 2.079 6 Q HA -0.409 3.811 4.340 -0.200 0.000 0.200 6 Q C 1.998 177.900 176.000 -0.163 0.000 0.974 6 Q CA 3.701 59.326 55.803 -0.297 0.000 0.840 6 Q CB -0.357 28.109 28.738 -0.454 0.000 0.898 6 Q HN -0.160 7.726 8.270 -0.468 0.104 0.430 7 E N 0.277 120.374 120.200 -0.171 0.000 2.085 7 E HA -0.373 3.919 4.350 -0.097 0.000 0.194 7 E C 2.056 178.608 176.600 -0.080 0.000 0.994 7 E CA 3.024 59.355 56.400 -0.115 0.000 0.801 7 E CB -0.110 29.516 29.700 -0.124 0.000 0.743 7 E HN 0.170 8.287 8.360 -0.223 0.109 0.453 8 A N -1.140 121.632 122.820 -0.080 0.000 1.898 8 A HA -0.236 4.061 4.320 -0.039 0.000 0.216 8 A C 2.255 179.825 177.584 -0.024 0.000 1.181 8 A CA 3.131 55.142 52.037 -0.043 0.000 0.620 8 A CB -0.659 18.322 19.000 -0.031 0.000 0.819 8 A HN -0.407 7.594 8.150 -0.109 0.083 0.442 9 K N -0.962 119.426 120.400 -0.019 0.000 2.025 9 K HA -0.289 4.039 4.320 0.013 0.000 0.207 9 K C 2.401 178.998 176.600 -0.005 0.000 1.049 9 K CA 3.202 59.492 56.287 0.005 0.000 0.933 9 K CB -0.079 32.445 32.500 0.041 0.000 0.714 9 K HN -0.301 7.847 8.250 -0.038 0.080 0.438 10 L N -1.589 119.622 121.223 -0.020 0.000 2.093 10 L HA -0.367 3.966 4.340 -0.011 0.000 0.208 10 L C 1.973 178.831 176.870 -0.020 0.000 1.085 10 L CA 3.038 57.866 54.840 -0.020 0.000 0.755 10 L CB -0.418 41.622 42.059 -0.031 0.000 0.904 10 L HN 0.511 8.610 8.230 -0.036 0.110 0.435 11 R N -1.253 119.232 120.500 -0.025 0.000 2.115 11 R HA -0.461 3.866 4.340 -0.021 0.000 0.230 11 R C 1.309 177.601 176.300 -0.014 0.000 1.111 11 R CA 3.755 59.842 56.100 -0.021 0.000 0.976 11 R CB -0.208 30.077 30.300 -0.025 0.000 0.870 11 R HN 0.202 8.348 8.270 -0.031 0.105 0.445 12 D N -1.922 118.471 120.400 -0.011 0.000 2.120 12 D HA -0.158 4.478 4.640 -0.007 0.000 0.202 12 D C 2.901 179.198 176.300 -0.006 0.000 0.972 12 D CA 2.976 56.973 54.000 -0.006 0.000 0.837 12 D CB 0.181 40.980 40.800 -0.001 0.000 0.989 12 D HN -0.504 7.747 8.370 -0.012 0.112 0.469 13 K N -0.900 119.496 120.400 -0.005 0.000 2.155 13 K HA -0.142 4.175 4.320 -0.005 0.000 0.203 13 K C 1.906 178.500 176.600 -0.010 0.000 1.052 13 K CA 2.434 58.718 56.287 -0.006 0.000 0.948 13 K CB 0.315 32.813 32.500 -0.003 0.000 0.728 13 K HN -0.026 8.221 8.250 -0.005 0.000 0.448 14 M N -4.111 115.482 119.600 -0.012 0.000 2.551 14 M HA 0.284 4.755 4.480 -0.015 0.000 0.252 14 M C 1.109 177.401 176.300 -0.013 0.000 1.219 14 M CA -2.708 52.584 55.300 -0.014 0.000 0.978 14 M CB -2.074 30.517 32.600 -0.016 0.000 1.533 14 M HN 0.021 8.181 8.290 -0.012 0.123 0.474 15 R N 2.523 123.017 120.500 -0.011 0.000 2.119 15 R HA -0.236 4.181 4.340 -0.010 -0.083 0.246 15 R C 1.048 177.342 176.300 -0.010 0.000 1.146 15 R CA 2.172 58.266 56.100 -0.010 0.000 0.962 15 R CB -0.084 30.211 30.300 -0.008 0.000 0.863 15 R HN -0.672 7.396 8.270 -0.010 0.196 0.442 16 G N -2.903 105.890 108.800 -0.011 0.000 5.252 16 G HA2 0.264 4.218 3.960 -0.011 0.000 0.214 16 G HA3 0.264 4.219 3.960 -0.009 0.000 0.214 16 G C -0.093 174.800 174.900 -0.013 0.000 0.817 16 G CA -0.097 44.997 45.100 -0.011 0.000 0.715 16 G HN 0.002 8.273 8.290 -0.011 0.012 0.480 17 T N -0.419 114.125 114.554 -0.016 0.000 3.010 17 T HA -0.020 4.318 4.350 -0.019 0.000 0.252 17 T C 1.083 175.769 174.700 -0.022 0.000 1.047 17 T CA 0.294 62.383 62.100 -0.020 0.000 1.140 17 T CB 1.031 69.885 68.868 -0.023 0.000 0.885 17 T HN -0.581 7.650 8.240 -0.015 0.000 0.464 18 G N 1.092 109.880 108.800 -0.019 0.000 2.260 18 G HA2 -0.233 3.718 3.960 -0.014 0.000 0.179 18 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.179 18 G C -1.024 173.864 174.900 -0.019 0.000 1.002 18 G CA -0.506 44.583 45.100 -0.018 0.000 0.677 18 G HN 0.076 8.356 8.290 -0.018 0.000 0.486 19 V N 2.156 122.057 119.914 -0.021 0.000 2.530 19 V HA -0.166 3.943 4.120 -0.019 0.000 0.282 19 V C -0.478 175.607 176.094 -0.015 0.000 1.048 19 V CA 0.213 62.501 62.300 -0.020 0.000 0.997 19 V CB 0.593 32.403 31.823 -0.023 0.000 0.987 19 V HN -0.697 7.422 8.190 -0.023 0.058 0.477 20 S N 8.485 124.179 115.700 -0.011 0.000 2.411 20 S HA 0.157 4.620 4.470 -0.013 0.000 0.294 20 S C -1.164 173.430 174.600 -0.011 0.000 1.115 20 S CA -1.286 56.907 58.200 -0.011 0.000 1.071 20 S CB 0.254 63.449 63.200 -0.009 0.000 0.967 20 S HN 0.066 8.371 8.310 -0.008 0.000 0.488 21 V N 8.219 128.123 119.914 -0.015 0.000 2.338 21 V HA 0.015 4.125 4.120 -0.016 0.000 0.255 21 V C -0.007 176.074 176.094 -0.020 0.000 1.082 21 V CA -0.484 61.805 62.300 -0.019 0.000 0.951 21 V CB -1.481 30.327 31.823 -0.024 0.000 1.102 21 V HN 0.623 8.803 8.190 -0.016 0.000 0.489 22 T N 10.917 125.461 114.554 -0.017 0.000 2.832 22 T HA 0.150 4.487 4.350 -0.021 0.000 0.313 22 T C -1.717 172.971 174.700 -0.020 0.000 1.035 22 T CA -0.416 61.673 62.100 -0.019 0.000 0.950 22 T CB 0.311 69.169 68.868 -0.017 0.000 0.984 22 T HN 0.915 9.147 8.240 -0.012 0.000 0.486 23 R N 8.594 129.078 120.500 -0.027 0.000 2.220 23 R HA 0.171 4.494 4.340 -0.029 0.000 0.340 23 R C -0.808 175.477 176.300 -0.025 0.000 1.076 23 R CA -0.862 55.219 56.100 -0.031 0.000 0.920 23 R CB -0.036 30.236 30.300 -0.047 0.000 1.062 23 R HN 0.414 8.667 8.270 -0.029 0.000 0.469 24 S N 8.340 124.030 115.700 -0.017 0.000 2.474 24 S HA 0.242 4.704 4.470 -0.014 0.000 0.320 24 S C -0.457 174.138 174.600 -0.008 0.000 1.067 24 S CA -1.013 57.180 58.200 -0.011 0.000 1.127 24 S CB -0.134 63.063 63.200 -0.005 0.000 0.971 24 S HN 0.028 8.329 8.310 -0.014 0.000 0.472 25 G N 7.564 116.358 108.800 -0.011 0.000 2.889 25 G HA2 -0.465 3.490 3.960 -0.007 0.000 0.308 25 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.308 25 G C -0.515 174.379 174.900 -0.009 0.000 1.248 25 G CA 1.635 46.731 45.100 -0.007 0.000 0.982 25 G HN 0.291 8.573 8.290 -0.014 0.000 0.571 26 D N 5.057 125.457 120.400 -0.000 0.000 2.379 26 D HA 0.165 4.801 4.640 -0.007 0.000 0.218 26 D C -0.296 176.005 176.300 0.001 0.000 1.006 26 D CA 0.900 54.901 54.000 0.003 0.000 0.893 26 D CB 1.073 41.884 40.800 0.019 0.000 1.019 26 D HN 0.129 8.502 8.370 0.006 0.000 0.503 27 N N -0.503 118.201 118.700 0.006 0.000 2.495 27 N HA 0.240 5.048 4.740 0.011 -0.061 0.280 27 N C -1.921 173.585 175.510 -0.006 0.000 1.168 27 N CA -0.412 52.644 53.050 0.009 0.000 0.978 27 N CB 2.437 40.938 38.487 0.023 0.000 1.191 27 N HN -0.678 7.707 8.380 0.008 0.000 0.497 28 I N -1.829 118.736 120.570 -0.009 0.000 2.354 28 I HA 0.107 4.264 4.170 -0.022 0.000 0.292 28 I C -1.526 174.592 176.117 0.001 0.000 0.989 28 I CA -0.589 60.700 61.300 -0.017 0.000 1.188 28 I CB 1.986 39.963 38.000 -0.038 0.000 1.342 28 I HN 0.402 8.610 8.210 -0.002 0.000 0.457 29 I N 6.888 127.460 120.570 0.002 0.000 2.306 29 I HA 0.275 4.609 4.170 0.030 -0.146 0.288 29 I C -1.306 174.818 176.117 0.012 0.000 1.036 29 I CA -2.606 58.704 61.300 0.017 0.000 1.221 29 I CB -0.732 37.279 38.000 0.018 0.000 1.385 29 I HN 0.982 9.077 8.210 -0.006 0.112 0.472 30 L N 8.772 130.006 121.223 0.018 0.000 2.315 30 L HA 0.254 4.735 4.340 0.003 -0.140 0.278 30 L C -1.020 175.865 176.870 0.025 0.000 1.088 30 L CA -1.119 53.728 54.840 0.012 0.000 0.899 30 L CB -0.663 41.400 42.059 0.006 0.000 1.277 30 L HN 0.796 9.041 8.230 0.025 0.000 0.431 31 N N 2.839 121.553 118.700 0.022 0.000 2.426 31 N HA 0.536 5.516 4.740 0.060 -0.204 0.275 31 N C -1.040 174.483 175.510 0.021 0.000 1.019 31 N CA -1.379 51.693 53.050 0.036 0.000 0.941 31 N CB 1.633 40.138 38.487 0.030 0.000 1.123 31 N HN 0.049 8.435 8.380 0.011 0.000 0.486 32 M N 1.872 121.488 119.600 0.027 0.000 2.149 32 M HA 0.488 4.962 4.480 -0.010 0.000 0.342 32 M C -2.418 173.895 176.300 0.022 0.000 1.068 32 M CA -2.037 53.262 55.300 -0.001 0.000 0.991 32 M CB 1.578 34.151 32.600 -0.046 0.000 1.596 32 M HN 0.797 9.011 8.290 0.050 0.106 0.439 33 P HA -0.030 4.420 4.420 0.049 0.000 0.267 33 P C -0.088 177.244 177.300 0.054 0.000 1.200 33 P CA -0.010 63.111 63.100 0.034 0.000 0.772 33 P CB 0.653 32.363 31.700 0.017 0.000 0.855 34 N N 2.474 121.236 118.700 0.104 0.000 2.137 34 N HA -0.558 4.369 4.740 0.311 0.000 0.190 34 N C 1.233 176.830 175.510 0.145 0.000 1.017 34 N CA 3.582 56.744 53.050 0.186 0.000 0.859 34 N CB 0.261 38.841 38.487 0.154 0.000 1.002 34 N HN 0.429 8.863 8.380 0.091 0.000 0.428 35 N N -3.182 115.563 118.700 0.074 0.000 2.270 35 N HA -0.274 4.509 4.740 0.072 0.000 0.181 35 N C 1.499 177.014 175.510 0.009 0.000 1.016 35 N CA 2.704 55.783 53.050 0.049 0.000 0.870 35 N CB -0.063 38.443 38.487 0.032 0.000 0.979 35 N HN -0.043 8.350 8.380 0.060 0.024 0.431 36 V N -4.842 115.058 119.914 -0.024 0.000 2.951 36 V HA 0.005 4.099 4.120 -0.042 0.000 0.255 36 V C 0.709 176.721 176.094 -0.136 0.000 1.088 36 V CA 3.076 65.340 62.300 -0.060 0.000 1.109 36 V CB -0.556 31.236 31.823 -0.053 0.000 0.724 36 V HN -0.542 7.614 8.190 -0.013 0.026 0.471 37 T N 0.541 114.950 114.554 -0.243 0.000 2.953 37 T HA -0.071 4.032 4.350 -0.412 0.000 0.247 37 T C -0.449 173.866 174.700 -0.642 0.000 1.029 37 T CA 3.662 65.426 62.100 -0.560 0.000 1.144 37 T CB 1.190 69.490 68.868 -0.948 0.000 0.870 37 T HN -0.897 7.212 8.240 -0.174 0.026 0.446 38 F N -1.913 118.042 119.950 0.008 0.000 2.556 38 F HA 0.730 5.552 4.527 0.005 -0.292 0.327 38 F C -0.769 175.034 175.800 0.006 0.000 1.059 38 F CA -1.529 56.474 58.000 0.006 0.000 0.953 38 F CB 2.647 41.651 39.000 0.007 0.000 1.227 38 F HN -0.510 7.724 8.300 -0.110 0.000 0.478 39 D N 0.590 121.114 120.400 0.206 0.000 2.128 39 D HA -0.174 4.513 4.640 0.079 0.000 0.213 39 D C 1.308 177.664 176.300 0.094 0.000 0.983 39 D CA 2.594 56.659 54.000 0.108 0.000 0.889 39 D CB 1.040 41.888 40.800 0.080 0.000 1.018 39 D HN 0.013 8.533 8.370 0.250 0.000 0.448 40 S N -2.176 113.571 115.700 0.079 0.000 2.432 40 S HA -0.021 4.476 4.470 0.046 0.000 0.203 40 S C 0.541 175.168 174.600 0.044 0.000 0.987 40 S CA 2.067 60.297 58.200 0.049 0.000 0.908 40 S CB 0.521 63.738 63.200 0.028 0.000 0.883 40 S HN -0.402 7.957 8.310 0.082 0.000 0.577 41 S N -2.973 112.736 115.700 0.016 0.000 2.961 41 S HA 0.071 4.539 4.470 -0.004 0.000 0.253 41 S C -0.509 174.025 174.600 -0.110 0.000 1.029 41 S CA -0.024 58.161 58.200 -0.025 0.000 1.087 41 S CB 0.638 63.825 63.200 -0.022 0.000 0.932 41 S HN 0.195 8.512 8.310 0.011 0.000 0.418 42 S N 5.479 121.123 115.700 -0.093 0.000 2.576 42 S HA -0.123 4.246 4.470 -0.168 0.000 0.272 42 S C -0.058 174.403 174.600 -0.232 0.000 1.352 42 S CA 1.200 59.316 58.200 -0.140 0.000 1.021 42 S CB 0.299 63.457 63.200 -0.070 0.000 0.887 42 S HN -0.352 7.928 8.310 -0.049 0.000 0.542 43 A N 2.530 125.163 122.820 -0.312 0.000 2.541 43 A HA -0.119 3.609 4.320 -0.987 0.000 0.293 43 A C -1.196 176.414 177.584 0.043 0.000 1.307 43 A CA 0.531 52.350 52.037 -0.364 0.000 0.978 43 A CB -1.068 17.774 19.000 -0.263 0.000 1.111 43 A HN 0.134 8.477 8.150 -0.249 -0.343 0.535 44 T N 0.885 115.606 114.554 0.277 0.000 2.930 44 T HA 0.192 4.632 4.350 0.149 0.000 0.313 44 T C -0.928 173.936 174.700 0.272 0.000 1.019 44 T CA -1.454 60.781 62.100 0.225 0.000 1.004 44 T CB 1.456 70.403 68.868 0.131 0.000 0.987 44 T HN -0.389 8.130 8.240 0.465 0.000 0.456 45 L N 7.012 128.338 121.223 0.171 0.000 2.433 45 L HA 0.087 4.585 4.340 0.014 -0.151 0.284 45 L C 0.413 177.300 176.870 0.028 0.000 1.120 45 L CA -0.328 54.552 54.840 0.067 0.000 0.879 45 L CB -0.806 41.280 42.059 0.044 0.000 1.232 45 L HN 0.361 8.678 8.230 0.146 0.000 0.454 46 K N 3.573 123.974 120.400 0.002 0.000 2.202 46 K HA 0.280 4.608 4.320 0.013 0.000 0.264 46 K C -0.749 175.840 176.600 -0.019 0.000 1.010 46 K CA -1.830 54.456 56.287 -0.002 0.000 0.940 46 K CB -0.811 31.687 32.500 -0.004 0.000 0.983 46 K HN -0.560 7.680 8.250 -0.018 0.000 0.475 47 P HA -0.308 4.104 4.420 -0.012 0.000 0.216 47 P C 1.087 178.373 177.300 -0.024 0.000 1.154 47 P CA 3.030 66.121 63.100 -0.014 0.000 0.865 47 P CB -0.490 31.206 31.700 -0.008 0.000 0.789 48 A N -3.534 119.270 122.820 -0.027 0.000 1.883 48 A HA -0.251 4.053 4.320 -0.028 0.000 0.217 48 A C 2.422 179.975 177.584 -0.052 0.000 1.186 48 A CA 3.179 55.196 52.037 -0.034 0.000 0.624 48 A CB -0.958 18.023 19.000 -0.032 0.000 0.822 48 A HN 0.163 8.291 8.150 -0.023 0.008 0.444 49 G N -1.990 106.765 108.800 -0.075 0.000 2.402 49 G HA2 -0.328 3.562 3.960 -0.118 0.000 0.216 49 G HA3 -0.328 3.532 3.960 -0.167 0.000 0.216 49 G C 0.968 175.815 174.900 -0.089 0.000 1.162 49 G CA 1.356 46.387 45.100 -0.116 0.000 0.777 49 G HN -0.637 7.611 8.290 -0.070 0.000 0.539 50 A N 1.716 124.498 122.820 -0.063 0.000 1.933 50 A HA -0.355 3.940 4.320 -0.043 0.000 0.218 50 A C 1.724 179.289 177.584 -0.032 0.000 1.175 50 A CA 3.101 55.114 52.037 -0.040 0.000 0.628 50 A CB -0.583 18.403 19.000 -0.023 0.000 0.814 50 A HN 0.458 8.574 8.150 -0.058 0.000 0.444 51 N N -2.163 116.519 118.700 -0.031 0.000 2.120 51 N HA -0.238 4.490 4.740 -0.018 0.000 0.188 51 N C 2.056 177.550 175.510 -0.026 0.000 1.024 51 N CA 2.990 56.025 53.050 -0.024 0.000 0.852 51 N CB -0.094 38.380 38.487 -0.022 0.000 1.003 51 N HN 0.125 8.475 8.380 -0.033 0.010 0.424 52 T N 3.691 118.224 114.554 -0.036 0.000 2.777 52 T HA -0.286 4.048 4.350 -0.028 0.000 0.266 52 T C 1.713 176.393 174.700 -0.034 0.000 1.040 52 T CA 5.311 67.389 62.100 -0.036 0.000 1.141 52 T CB -0.088 68.751 68.868 -0.048 0.000 0.868 52 T HN -0.312 7.828 8.240 -0.044 0.074 0.444 53 L N 0.412 121.611 121.223 -0.041 0.000 2.131 53 L HA -0.404 3.918 4.340 -0.031 0.000 0.210 53 L C 1.978 178.838 176.870 -0.017 0.000 1.092 53 L CA 3.393 58.214 54.840 -0.032 0.000 0.759 53 L CB -0.947 41.089 42.059 -0.038 0.000 0.903 53 L HN 0.683 8.771 8.230 -0.052 0.111 0.435 54 T N 1.110 115.654 114.554 -0.016 0.000 2.746 54 T HA -0.347 3.999 4.350 -0.007 0.000 0.267 54 T C 2.039 176.735 174.700 -0.007 0.000 1.039 54 T CA 5.195 67.290 62.100 -0.010 0.000 1.142 54 T CB -0.713 68.149 68.868 -0.010 0.000 0.866 54 T HN -0.059 8.072 8.240 -0.021 0.097 0.444 55 G N 1.145 109.940 108.800 -0.009 0.000 2.418 55 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.217 55 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.217 55 G C 1.152 176.052 174.900 0.000 0.000 1.158 55 G CA 2.109 47.206 45.100 -0.005 0.000 0.771 55 G HN -0.508 7.690 8.290 -0.014 0.084 0.545 56 V N 3.013 122.926 119.914 -0.002 0.000 2.295 56 V HA -0.483 3.641 4.120 0.007 0.000 0.246 56 V C 1.776 177.878 176.094 0.013 0.000 1.049 56 V CA 3.934 66.236 62.300 0.004 0.000 1.024 56 V CB -0.492 31.330 31.823 -0.001 0.000 0.648 56 V HN -0.258 7.926 8.190 -0.009 0.000 0.447 57 A N -0.815 122.010 122.820 0.008 0.000 1.933 57 A HA -0.335 3.996 4.320 0.017 0.000 0.218 57 A C 2.233 179.825 177.584 0.013 0.000 1.175 57 A CA 3.050 55.094 52.037 0.012 0.000 0.628 57 A CB -0.775 18.229 19.000 0.006 0.000 0.814 57 A HN 0.031 8.117 8.150 0.002 0.065 0.444 58 M N -1.739 117.866 119.600 0.008 0.000 2.086 58 M HA -0.439 4.040 4.480 -0.002 0.000 0.261 58 M C 2.263 178.570 176.300 0.012 0.000 1.067 58 M CA 3.984 59.287 55.300 0.004 0.000 1.116 58 M CB -0.061 32.539 32.600 0.000 0.000 1.348 58 M HN -0.100 8.092 8.290 0.005 0.101 0.407 59 V N -0.496 119.437 119.914 0.032 0.000 2.515 59 V HA -0.267 4.144 4.120 0.081 -0.243 0.250 59 V C 2.558 178.712 176.094 0.101 0.000 1.058 59 V CA 3.309 65.655 62.300 0.076 0.000 1.064 59 V CB -1.099 30.770 31.823 0.076 0.000 0.675 59 V HN -0.494 7.633 8.190 0.026 0.078 0.461 60 L N -3.191 118.072 121.223 0.066 0.000 2.275 60 L HA -0.228 4.175 4.340 0.104 0.000 0.215 60 L C 2.348 179.254 176.870 0.060 0.000 1.119 60 L CA 2.579 57.463 54.840 0.074 0.000 0.790 60 L CB -1.167 40.924 42.059 0.052 0.000 0.919 60 L HN -0.088 8.074 8.230 0.046 0.095 0.443 61 K N -1.429 118.985 120.400 0.024 0.000 2.211 61 K HA -0.111 4.216 4.320 0.011 0.000 0.201 61 K C 1.598 178.165 176.600 -0.056 0.000 1.052 61 K CA 2.437 58.722 56.287 -0.004 0.000 0.973 61 K CB 0.029 32.521 32.500 -0.013 0.000 0.766 61 K HN -0.631 7.472 8.250 0.021 0.160 0.466 62 E N -1.973 118.163 120.200 -0.106 0.000 2.106 62 E HA -0.247 3.919 4.350 -0.307 0.000 0.192 62 E C 0.496 176.737 176.600 -0.598 0.000 0.984 62 E CA 2.452 58.642 56.400 -0.350 0.000 0.806 62 E CB 0.862 30.341 29.700 -0.368 0.000 0.750 62 E HN -0.528 7.708 8.360 -0.046 0.096 0.458 63 Y N -3.181 117.127 120.300 0.014 0.000 2.488 63 Y HA 0.324 4.955 4.550 0.135 0.000 0.330 63 Y C -2.563 173.413 175.900 0.127 0.000 1.013 63 Y CA -2.554 55.585 58.100 0.066 0.000 1.304 63 Y CB 0.550 38.927 38.460 -0.138 0.000 1.098 63 Y HN -0.437 7.869 8.280 0.065 0.014 0.498 64 P HA 0.279 4.897 4.420 0.141 -0.114 0.249 64 P C -0.631 176.791 177.300 0.202 0.000 1.229 64 P CA 0.082 63.285 63.100 0.172 0.000 0.788 64 P CB 0.416 32.182 31.700 0.110 0.000 1.072 65 K N -0.751 119.832 120.400 0.305 0.000 2.596 65 K HA 0.179 4.595 4.320 0.160 0.000 0.211 65 K C -0.847 175.920 176.600 0.278 0.000 1.046 65 K CA -1.197 55.229 56.287 0.232 0.000 1.202 65 K CB -0.675 31.869 32.500 0.073 0.000 0.925 65 K HN -0.427 8.029 8.250 0.465 0.073 0.486 66 T N -3.498 111.206 114.554 0.250 0.000 2.795 66 T HA 0.459 5.048 4.350 0.206 -0.116 0.282 66 T C -1.551 173.226 174.700 0.127 0.000 0.980 66 T CA -2.201 60.012 62.100 0.189 0.000 1.012 66 T CB 1.986 70.946 68.868 0.152 0.000 0.936 66 T HN -0.758 7.506 8.240 0.232 0.116 0.457 67 A N 5.504 128.387 122.820 0.106 0.000 2.269 67 A HA 0.448 4.928 4.320 0.076 -0.114 0.302 67 A C -1.646 175.975 177.584 0.062 0.000 1.266 67 A CA -1.537 50.547 52.037 0.079 0.000 0.894 67 A CB 1.265 20.309 19.000 0.073 0.000 1.147 67 A HN 1.258 9.365 8.150 0.112 0.110 0.537 68 V N 6.362 126.307 119.914 0.051 0.000 2.304 68 V HA -0.008 4.138 4.120 0.044 0.000 0.262 68 V C -1.459 174.655 176.094 0.033 0.000 1.061 68 V CA -0.276 62.049 62.300 0.042 0.000 0.872 68 V CB -0.622 31.224 31.823 0.037 0.000 1.077 68 V HN 0.944 9.164 8.190 0.050 0.000 0.480 69 N N 8.399 127.119 118.700 0.034 0.000 2.462 69 N HA 0.339 5.262 4.740 0.019 -0.172 0.242 69 N C -1.421 174.103 175.510 0.025 0.000 1.010 69 N CA -0.420 52.646 53.050 0.026 0.000 0.939 69 N CB 1.436 39.941 38.487 0.028 0.000 1.127 69 N HN -0.018 8.385 8.380 0.039 0.000 0.509 70 V N 6.735 126.658 119.914 0.016 0.000 2.322 70 V HA 0.024 4.163 4.120 0.031 0.000 0.258 70 V C -1.389 174.698 176.094 -0.012 0.000 1.074 70 V CA 0.288 62.599 62.300 0.018 0.000 0.909 70 V CB -0.551 31.287 31.823 0.025 0.000 1.090 70 V HN 1.028 9.225 8.190 0.012 0.000 0.486 71 I N 8.189 128.744 120.570 -0.024 0.000 2.330 71 I HA 0.633 4.946 4.170 -0.158 -0.238 0.289 71 I C -0.670 175.328 176.117 -0.199 0.000 1.001 71 I CA -1.531 59.682 61.300 -0.145 0.000 1.193 71 I CB 1.515 39.412 38.000 -0.172 0.000 1.345 71 I HN 0.170 8.393 8.210 0.021 0.000 0.461 72 G N 6.159 114.822 108.800 -0.227 0.000 2.325 72 G HA2 0.495 4.453 3.960 -0.002 0.000 0.298 72 G HA3 0.495 4.412 3.960 -0.071 0.000 0.298 72 G C -2.098 172.636 174.900 -0.277 0.000 1.134 72 G CA -1.296 43.722 45.100 -0.136 0.000 0.876 72 G HN 0.034 8.198 8.290 -0.211 0.000 0.452 73 Y N 3.503 123.824 120.300 0.036 0.000 2.487 73 Y HA 0.172 4.735 4.550 0.022 0.000 0.337 73 Y C -0.877 175.038 175.900 0.024 0.000 1.076 73 Y CA -0.736 57.380 58.100 0.027 0.000 1.115 73 Y CB 3.941 42.417 38.460 0.026 0.000 1.235 73 Y HN 0.563 8.969 8.280 0.210 0.000 0.468 74 T N 0.065 114.728 114.554 0.182 0.000 3.003 74 T HA 0.093 4.610 4.350 0.104 -0.105 0.354 74 T C -2.497 172.254 174.700 0.085 0.000 1.651 74 T CA -1.114 61.048 62.100 0.103 0.000 1.103 74 T CB 1.858 70.757 68.868 0.051 0.000 1.450 74 T HN -0.390 7.879 8.240 0.213 0.099 0.484 75 D N 4.828 125.265 120.400 0.062 0.000 2.423 75 D HA -0.084 4.587 4.640 0.053 0.000 0.238 75 D C -0.439 175.889 176.300 0.046 0.000 1.142 75 D CA 0.482 54.511 54.000 0.049 0.000 0.884 75 D CB 1.218 42.040 40.800 0.036 0.000 1.199 75 D HN 0.278 8.682 8.370 0.058 0.000 0.438 76 S N 1.487 117.217 115.700 0.050 0.000 2.602 76 S HA 0.079 4.705 4.470 0.060 -0.121 0.240 76 S C -0.485 174.149 174.600 0.058 0.000 0.992 76 S CA -0.167 58.071 58.200 0.065 0.000 0.971 76 S CB 0.008 63.262 63.200 0.091 0.000 0.855 76 S HN 0.096 8.434 8.310 0.046 0.000 0.481 77 T N 5.814 120.391 114.554 0.039 0.000 2.775 77 T HA -0.196 4.176 4.350 0.036 0.000 0.287 77 T C -0.177 174.538 174.700 0.024 0.000 0.909 77 T CA 2.005 64.124 62.100 0.031 0.000 1.081 77 T CB -0.474 68.408 68.868 0.022 0.000 0.891 77 T HN -0.541 8.079 8.240 0.034 -0.360 0.544 78 G N 4.913 113.729 108.800 0.027 0.000 3.514 78 G HA2 -0.111 3.856 3.960 0.011 0.000 0.197 78 G HA3 -0.111 3.853 3.960 0.006 0.000 0.197 78 G C -1.515 173.389 174.900 0.008 0.000 1.098 78 G CA 0.057 45.165 45.100 0.013 0.000 0.884 78 G HN -0.252 8.061 8.290 0.039 0.000 0.433 79 G N 0.922 109.729 108.800 0.012 0.000 2.213 79 G HA2 0.023 3.979 3.960 -0.007 0.000 0.249 79 G HA3 0.023 3.946 3.960 -0.061 0.000 0.249 79 G C -1.021 173.844 174.900 -0.059 0.000 2.618 79 G CA 0.720 45.802 45.100 -0.030 0.000 0.788 79 G HN -0.720 7.728 8.290 0.027 -0.142 0.498 80 H N 1.793 120.860 119.070 -0.005 0.000 2.460 80 H HA -0.430 4.125 4.556 -0.003 0.000 0.297 80 H C 0.091 175.414 175.328 -0.009 0.000 1.103 80 H CA 2.814 58.860 56.048 -0.004 0.000 1.292 80 H CB -0.359 29.402 29.762 -0.001 0.000 1.376 80 H HN 0.473 8.861 8.280 0.181 0.000 0.531 81 D N 1.026 121.128 120.400 -0.496 0.000 2.137 81 D HA -0.154 4.382 4.640 -0.173 0.000 0.202 81 D C 2.072 178.286 176.300 -0.142 0.000 0.970 81 D CA 3.121 56.947 54.000 -0.290 0.000 0.837 81 D CB -0.448 40.148 40.800 -0.340 0.000 0.981 81 D HN 0.084 7.955 8.370 -0.777 0.033 0.475 82 L N -0.306 120.837 121.223 -0.133 0.000 2.093 82 L HA -0.398 3.896 4.340 -0.078 0.000 0.208 82 L C 2.032 178.866 176.870 -0.060 0.000 1.085 82 L CA 2.880 57.671 54.840 -0.083 0.000 0.755 82 L CB -0.265 41.752 42.059 -0.071 0.000 0.904 82 L HN -0.627 7.427 8.230 -0.172 0.072 0.435 83 N N -1.430 117.243 118.700 -0.044 0.000 2.244 83 N HA -0.298 4.422 4.740 -0.033 0.000 0.183 83 N C 1.994 177.489 175.510 -0.024 0.000 1.016 83 N CA 3.401 56.437 53.050 -0.023 0.000 0.866 83 N CB -0.178 38.315 38.487 0.010 0.000 0.980 83 N HN 0.414 8.765 8.380 -0.049 0.000 0.430 84 M N 0.636 120.223 119.600 -0.021 0.000 2.117 84 M HA -0.379 4.092 4.480 -0.015 0.000 0.262 84 M C 1.618 177.894 176.300 -0.040 0.000 1.065 84 M CA 2.454 57.741 55.300 -0.021 0.000 1.114 84 M CB -0.913 31.682 32.600 -0.007 0.000 1.361 84 M HN -0.240 7.931 8.290 -0.026 0.103 0.408 85 R N -0.865 119.605 120.500 -0.049 0.000 2.080 85 R HA -0.353 3.958 4.340 -0.048 0.000 0.236 85 R C 2.378 178.639 176.300 -0.065 0.000 1.137 85 R CA 3.392 59.460 56.100 -0.054 0.000 0.943 85 R CB -0.365 29.901 30.300 -0.055 0.000 0.846 85 R HN -0.283 7.877 8.270 -0.053 0.078 0.431 86 L N -0.893 120.285 121.223 -0.074 0.000 2.083 86 L HA -0.258 4.009 4.340 -0.120 0.000 0.209 86 L C 1.642 178.445 176.870 -0.111 0.000 1.083 86 L CA 2.846 57.623 54.840 -0.105 0.000 0.752 86 L CB -0.473 41.524 42.059 -0.103 0.000 0.899 86 L HN -0.236 7.955 8.230 -0.065 0.000 0.433 87 S N -0.541 115.113 115.700 -0.076 0.000 2.353 87 S HA -0.396 4.035 4.470 -0.066 0.000 0.222 87 S C 2.023 176.581 174.600 -0.069 0.000 1.035 87 S CA 3.811 61.970 58.200 -0.069 0.000 1.025 87 S CB -0.226 62.940 63.200 -0.058 0.000 0.902 87 S HN 0.183 8.266 8.310 -0.062 0.190 0.440 88 Q N 1.625 121.388 119.800 -0.062 0.000 2.083 88 Q HA -0.293 4.017 4.340 -0.049 0.000 0.198 88 Q C 1.978 177.951 176.000 -0.045 0.000 0.969 88 Q CA 2.590 58.363 55.803 -0.050 0.000 0.838 88 Q CB -0.292 28.421 28.738 -0.042 0.000 0.900 88 Q HN -0.163 8.072 8.270 -0.059 0.000 0.436 89 Q N -0.097 119.666 119.800 -0.062 0.000 2.077 89 Q HA -0.426 3.888 4.340 -0.044 0.000 0.206 89 Q C 2.409 178.369 176.000 -0.067 0.000 0.989 89 Q CA 3.565 59.327 55.803 -0.067 0.000 0.853 89 Q CB -0.095 28.586 28.738 -0.096 0.000 0.907 89 Q HN 0.426 8.543 8.270 -0.069 0.112 0.418 90 R N -1.887 118.541 120.500 -0.121 0.000 2.081 90 R HA -0.298 3.937 4.340 -0.175 0.000 0.235 90 R C 2.436 178.808 176.300 0.120 0.000 1.131 90 R CA 3.218 59.260 56.100 -0.096 0.000 0.960 90 R CB -0.178 29.989 30.300 -0.221 0.000 0.856 90 R HN 0.089 8.273 8.270 -0.143 0.000 0.436 91 A N -1.067 121.784 122.820 0.052 0.000 1.902 91 A HA -0.258 4.115 4.320 0.087 0.000 0.217 91 A C 1.750 179.364 177.584 0.051 0.000 1.181 91 A CA 2.972 55.042 52.037 0.054 0.000 0.623 91 A CB -0.802 18.199 19.000 0.003 0.000 0.818 91 A HN -0.424 7.726 8.150 0.000 0.000 0.443 92 D N -2.081 118.336 120.400 0.030 0.000 2.144 92 D HA -0.271 4.381 4.640 0.019 0.000 0.199 92 D C 2.536 178.864 176.300 0.046 0.000 0.984 92 D CA 3.127 57.142 54.000 0.025 0.000 0.834 92 D CB 0.023 40.827 40.800 0.007 0.000 0.955 92 D HN 0.222 8.599 8.370 0.013 0.000 0.465 93 S N 0.692 116.439 115.700 0.078 0.000 2.368 93 S HA -0.243 4.274 4.470 0.078 0.000 0.225 93 S C 2.208 176.869 174.600 0.102 0.000 1.030 93 S CA 3.630 61.897 58.200 0.112 0.000 0.999 93 S CB -0.254 63.072 63.200 0.210 0.000 0.844 93 S HN -0.233 8.043 8.310 0.076 0.080 0.459 94 V N 2.083 122.065 119.914 0.113 0.000 2.307 94 V HA -0.559 3.587 4.120 0.044 0.000 0.245 94 V C 1.558 177.676 176.094 0.040 0.000 1.045 94 V CA 4.235 66.574 62.300 0.065 0.000 1.024 94 V CB -0.439 31.425 31.823 0.068 0.000 0.651 94 V HN -0.579 7.700 8.190 0.148 0.000 0.449 95 A N -0.913 121.931 122.820 0.040 0.000 1.858 95 A HA -0.368 3.966 4.320 0.023 0.000 0.216 95 A C 2.010 179.606 177.584 0.021 0.000 1.190 95 A CA 3.599 55.651 52.037 0.025 0.000 0.617 95 A CB -0.755 18.257 19.000 0.020 0.000 0.827 95 A HN 0.201 8.380 8.150 0.049 0.000 0.443 96 S N -1.313 114.401 115.700 0.023 0.000 2.382 96 S HA -0.356 4.121 4.470 0.012 0.000 0.228 96 S C 1.919 176.529 174.600 0.017 0.000 1.027 96 S CA 3.491 61.702 58.200 0.018 0.000 0.991 96 S CB -0.413 62.799 63.200 0.019 0.000 0.823 96 S HN 0.162 8.490 8.310 0.029 0.000 0.469 97 A N 2.569 125.401 122.820 0.021 0.000 1.902 97 A HA -0.231 4.097 4.320 0.013 0.000 0.217 97 A C 2.121 179.711 177.584 0.009 0.000 1.181 97 A CA 2.871 54.917 52.037 0.014 0.000 0.623 97 A CB -0.795 18.212 19.000 0.013 0.000 0.818 97 A HN -0.397 7.761 8.150 0.029 0.009 0.443 98 L N -1.712 119.518 121.223 0.011 0.000 1.994 98 L HA -0.410 3.935 4.340 0.008 0.000 0.208 98 L C 2.813 179.689 176.870 0.009 0.000 1.071 98 L CA 3.197 58.044 54.840 0.010 0.000 0.745 98 L CB -0.219 41.849 42.059 0.014 0.000 0.892 98 L HN -0.387 7.773 8.230 0.015 0.079 0.431 99 I N -0.934 119.642 120.570 0.009 0.000 2.208 99 I HA -0.461 4.012 4.170 0.006 -0.299 0.245 99 I C 2.416 178.536 176.117 0.004 0.000 1.097 99 I CA 3.242 64.546 61.300 0.006 0.000 1.363 99 I CB -0.171 37.831 38.000 0.004 0.000 1.051 99 I HN 0.286 8.502 8.210 0.011 0.000 0.413 100 T N -0.955 113.603 114.554 0.005 0.000 2.720 100 T HA -0.378 3.974 4.350 0.003 0.000 0.268 100 T C 1.867 176.569 174.700 0.003 0.000 1.037 100 T CA 3.437 65.539 62.100 0.004 0.000 1.144 100 T CB -0.243 68.628 68.868 0.006 0.000 0.864 100 T HN 0.018 8.150 8.240 0.007 0.112 0.444 101 Q N -0.365 119.437 119.800 0.003 0.000 2.245 101 Q HA -0.132 4.208 4.340 0.001 0.000 0.201 101 Q C 0.422 176.423 176.000 0.002 0.000 0.955 101 Q CA 0.902 56.707 55.803 0.002 0.000 0.870 101 Q CB 1.147 29.886 28.738 0.002 0.000 0.945 101 Q HN -0.355 7.799 8.270 0.005 0.119 0.461 102 G N -4.296 104.506 108.800 0.004 0.000 2.407 102 G HA2 -0.201 3.761 3.960 0.003 0.000 0.210 102 G HA3 -0.201 3.761 3.960 0.003 0.000 0.210 102 G C -1.065 173.840 174.900 0.008 0.000 1.015 102 G CA -0.573 44.529 45.100 0.004 0.000 0.807 102 G HN -0.291 7.893 8.290 0.005 0.110 0.539 103 V N 2.225 122.145 119.914 0.010 0.000 2.546 103 V HA 0.002 4.133 4.120 0.019 0.000 0.284 103 V C -0.436 175.664 176.094 0.011 0.000 1.050 103 V CA -0.883 61.426 62.300 0.015 0.000 0.981 103 V CB 0.995 32.830 31.823 0.019 0.000 0.990 103 V HN -0.311 7.784 8.190 0.009 0.100 0.474 104 D N 5.843 126.250 120.400 0.013 0.000 2.450 104 D HA -0.115 4.523 4.640 -0.004 0.000 0.247 104 D C 0.649 176.947 176.300 -0.004 0.000 1.162 104 D CA 1.528 55.528 54.000 0.001 0.000 0.879 104 D CB 0.704 41.504 40.800 0.001 0.000 1.163 104 D HN 0.379 8.761 8.370 0.021 0.000 0.472 105 A N 5.813 128.625 122.820 -0.014 0.000 2.067 105 A HA -0.249 4.067 4.320 -0.006 0.000 0.219 105 A C 1.508 179.078 177.584 -0.023 0.000 1.158 105 A CA 2.571 54.599 52.037 -0.015 0.000 0.661 105 A CB -0.336 18.654 19.000 -0.017 0.000 0.801 105 A HN 0.465 8.605 8.150 -0.017 0.000 0.452 106 S N -2.542 113.134 115.700 -0.042 0.000 2.527 106 S HA -0.150 4.288 4.470 -0.053 0.000 0.222 106 S C 0.611 175.189 174.600 -0.037 0.000 0.985 106 S CA 1.433 59.596 58.200 -0.061 0.000 0.921 106 S CB -0.143 62.982 63.200 -0.126 0.000 0.772 106 S HN 0.212 8.459 8.310 -0.045 0.035 0.529 107 R N -0.338 120.156 120.500 -0.011 0.000 2.334 107 R HA 0.119 4.474 4.340 0.026 0.000 0.216 107 R C -1.798 174.517 176.300 0.024 0.000 0.905 107 R CA -0.086 56.026 56.100 0.020 0.000 1.064 107 R CB 0.975 31.299 30.300 0.040 0.000 1.046 107 R HN -0.647 7.442 8.270 -0.011 0.174 0.508 108 I N -1.567 119.010 120.570 0.012 0.000 2.474 108 I HA 0.675 5.061 4.170 0.022 -0.203 0.294 108 I C -1.246 174.876 176.117 0.008 0.000 1.005 108 I CA -1.380 59.929 61.300 0.014 0.000 1.113 108 I CB 2.570 40.577 38.000 0.012 0.000 1.289 108 I HN -0.823 7.208 8.210 0.001 0.179 0.436 109 R N 4.595 125.101 120.500 0.010 0.000 2.686 109 R HA 0.412 4.752 4.340 -0.000 0.000 0.283 109 R C -2.331 173.969 176.300 0.001 0.000 0.978 109 R CA -1.538 54.564 56.100 0.003 0.000 0.897 109 R CB 4.252 34.554 30.300 0.004 0.000 1.192 109 R HN 1.001 9.280 8.270 0.015 0.000 0.457 110 T N 2.424 116.975 114.554 -0.006 0.000 2.770 110 T HA 0.664 5.186 4.350 -0.011 -0.179 0.283 110 T C -0.636 174.048 174.700 -0.028 0.000 0.988 110 T CA -1.699 60.394 62.100 -0.013 0.000 0.957 110 T CB 1.446 70.309 68.868 -0.008 0.000 0.930 110 T HN 0.071 8.307 8.240 -0.007 0.000 0.443 111 Q N 5.793 125.565 119.800 -0.047 0.000 2.309 111 Q HA 0.235 4.544 4.340 -0.052 0.000 0.270 111 Q C -0.724 175.209 176.000 -0.112 0.000 1.023 111 Q CA -0.555 55.207 55.803 -0.068 0.000 0.758 111 Q CB 2.832 31.529 28.738 -0.067 0.000 1.247 111 Q HN 0.656 8.896 8.270 -0.050 0.000 0.455 112 G N 4.113 112.857 108.800 -0.093 0.000 2.508 112 G HA2 0.061 3.937 3.960 -0.140 0.000 0.301 112 G HA3 0.061 3.974 3.960 -0.078 0.000 0.301 112 G C -1.465 173.357 174.900 -0.131 0.000 0.965 112 G CA 0.408 45.441 45.100 -0.112 0.000 1.339 112 G HN 0.535 8.977 8.290 -0.066 -0.191 0.455 113 L N 6.473 127.551 121.223 -0.242 0.000 3.141 113 L HA 0.400 4.678 4.340 -0.103 0.000 0.267 113 L C 0.321 177.090 176.870 -0.169 0.000 1.281 113 L CA -1.858 52.850 54.840 -0.219 0.000 1.037 113 L CB -1.052 40.831 42.059 -0.294 0.000 1.407 113 L HN -0.432 7.587 8.230 -0.351 0.000 0.566 114 G N 2.212 110.954 108.800 -0.097 0.000 2.701 114 G HA2 -0.181 3.796 3.960 0.083 0.000 0.215 114 G HA3 -0.181 3.793 3.960 0.024 0.000 0.215 114 G C -0.837 174.131 174.900 0.113 0.000 1.297 114 G CA 2.537 47.657 45.100 0.034 0.000 0.807 114 G HN -0.408 7.742 8.290 -0.106 0.077 0.608 115 P HA 0.056 4.523 4.420 0.078 0.000 0.258 115 P C -1.831 175.508 177.300 0.064 0.000 1.559 115 P CA -0.096 63.048 63.100 0.073 0.000 0.855 115 P CB -1.772 29.968 31.700 0.067 0.000 1.594 116 A N 0.267 123.144 122.820 0.095 0.000 2.010 116 A HA 0.038 4.390 4.320 0.053 0.000 0.210 116 A C 0.026 177.678 177.584 0.113 0.000 1.479 116 A CA 0.755 52.843 52.037 0.086 0.000 0.748 116 A CB 1.460 20.505 19.000 0.075 0.000 1.125 116 A HN -0.180 7.925 8.150 0.134 0.126 0.522 117 N N -0.482 118.340 118.700 0.203 0.000 2.558 117 N HA 0.440 5.227 4.740 0.079 0.000 0.242 117 N C -2.960 172.583 175.510 0.056 0.000 0.979 117 N CA -2.207 50.926 53.050 0.139 0.000 0.931 117 N CB 0.860 39.456 38.487 0.181 0.000 1.122 117 N HN -0.432 8.140 8.380 0.319 0.000 0.508 118 P HA 0.216 4.848 4.420 -0.005 -0.215 0.280 118 P C -0.246 177.009 177.300 -0.074 0.000 1.300 118 P CA -0.650 62.439 63.100 -0.017 0.000 0.785 118 P CB 0.656 32.356 31.700 -0.000 0.000 0.874 119 I N 3.072 123.563 120.570 -0.131 0.000 2.617 119 I HA -0.157 3.926 4.170 -0.144 0.000 0.256 119 I C -0.736 175.334 176.117 -0.078 0.000 1.167 119 I CA 0.259 61.473 61.300 -0.143 0.000 1.469 119 I CB 0.705 38.581 38.000 -0.206 0.000 1.098 119 I HN 0.252 8.538 8.210 -0.143 -0.161 0.436 120 A N -2.112 120.676 122.820 -0.053 0.000 2.524 120 A HA 0.281 4.582 4.320 -0.032 0.000 0.286 120 A C -1.689 175.884 177.584 -0.018 0.000 1.203 120 A CA -1.305 50.714 52.037 -0.032 0.000 0.736 120 A CB 2.350 21.335 19.000 -0.025 0.000 1.322 120 A HN -0.902 7.381 8.150 -0.052 -0.164 0.424 121 S N -0.996 114.697 115.700 -0.012 0.000 2.560 121 S HA -0.029 4.437 4.470 -0.006 0.000 0.284 121 S C 0.058 174.658 174.600 -0.001 0.000 1.327 121 S CA 0.390 58.587 58.200 -0.006 0.000 1.055 121 S CB 0.736 63.933 63.200 -0.005 0.000 0.868 121 S HN 0.251 8.553 8.310 -0.013 0.000 0.506 122 N N 1.977 120.679 118.700 0.002 0.000 2.322 122 N HA 0.006 4.752 4.740 0.010 0.000 0.181 122 N C 0.622 176.136 175.510 0.008 0.000 1.088 122 N CA 1.216 54.270 53.050 0.008 0.000 0.885 122 N CB 0.417 38.911 38.487 0.011 0.000 1.013 122 N HN 0.424 8.805 8.380 0.001 0.000 0.472 123 S N -1.351 114.351 115.700 0.004 0.000 2.395 123 S HA -0.110 4.363 4.470 0.006 0.000 0.225 123 S C -0.105 174.497 174.600 0.004 0.000 1.027 123 S CA 1.605 59.807 58.200 0.004 0.000 0.965 123 S CB 0.176 63.377 63.200 0.002 0.000 0.812 123 S HN -0.132 8.179 8.310 0.003 0.000 0.482 124 T N -2.214 112.342 114.554 0.003 0.000 2.909 124 T HA 0.097 4.449 4.350 0.004 0.000 0.286 124 T C 0.242 174.945 174.700 0.005 0.000 1.002 124 T CA -1.090 61.012 62.100 0.003 0.000 1.074 124 T CB 1.426 70.295 68.868 0.001 0.000 0.984 124 T HN -0.734 7.508 8.240 0.002 0.000 0.495 125 A N 4.228 127.052 122.820 0.006 0.000 2.015 125 A HA -0.289 4.036 4.320 0.009 0.000 0.219 125 A C 1.859 179.448 177.584 0.007 0.000 1.163 125 A CA 2.722 54.763 52.037 0.008 0.000 0.646 125 A CB -0.898 18.106 19.000 0.007 0.000 0.806 125 A HN 0.764 8.917 8.150 0.005 0.000 0.448 126 E N -2.432 117.770 120.200 0.005 0.000 2.038 126 E HA -0.288 4.064 4.350 0.005 0.000 0.195 126 E C 2.662 179.264 176.600 0.003 0.000 1.000 126 E CA 3.172 59.574 56.400 0.004 0.000 0.803 126 E CB -0.704 28.996 29.700 0.001 0.000 0.750 126 E HN 0.423 8.762 8.360 0.004 0.024 0.448 127 G N -1.748 107.052 108.800 0.001 0.000 2.403 127 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.216 127 G HA3 -0.272 3.897 3.960 -0.003 -0.211 0.216 127 G C 0.892 175.795 174.900 0.005 0.000 1.154 127 G CA 1.230 46.330 45.100 -0.001 0.000 0.784 127 G HN -0.541 7.749 8.290 0.001 0.000 0.538 128 K N 2.537 122.943 120.400 0.010 0.000 2.063 128 K HA -0.394 3.938 4.320 0.019 0.000 0.208 128 K C 1.858 178.471 176.600 0.021 0.000 1.048 128 K CA 3.183 59.480 56.287 0.016 0.000 0.928 128 K CB -0.066 32.443 32.500 0.015 0.000 0.713 128 K HN 0.067 8.260 8.250 0.008 0.062 0.442 129 A N -2.494 120.337 122.820 0.018 0.000 1.898 129 A HA -0.199 4.137 4.320 0.027 0.000 0.216 129 A C 1.926 179.525 177.584 0.025 0.000 1.181 129 A CA 2.473 54.523 52.037 0.022 0.000 0.620 129 A CB -0.495 18.516 19.000 0.018 0.000 0.819 129 A HN -0.194 7.960 8.150 0.014 0.004 0.442 130 Q N -2.526 117.283 119.800 0.015 0.000 2.167 130 Q HA -0.308 4.040 4.340 0.013 0.000 0.202 130 Q C 2.200 178.206 176.000 0.011 0.000 0.970 130 Q CA 3.042 58.850 55.803 0.009 0.000 0.855 130 Q CB 0.282 29.017 28.738 -0.006 0.000 0.911 130 Q HN -0.574 7.617 8.270 0.010 0.085 0.438 131 N N -1.728 116.981 118.700 0.016 0.000 2.244 131 N HA -0.174 4.565 4.740 -0.001 0.000 0.183 131 N C 0.268 175.826 175.510 0.079 0.000 1.016 131 N CA 2.687 55.756 53.050 0.031 0.000 0.866 131 N CB 0.316 38.825 38.487 0.036 0.000 0.980 131 N HN 0.159 8.449 8.380 0.015 0.099 0.430 132 R N -0.511 120.031 120.500 0.070 0.000 2.441 132 R HA -0.157 4.385 4.340 0.097 -0.144 0.300 132 R C -1.540 174.825 176.300 0.108 0.000 1.284 132 R CA 0.659 56.810 56.100 0.085 0.000 1.069 132 R CB -1.466 28.870 30.300 0.060 0.000 1.087 132 R HN -0.850 7.429 8.270 0.051 0.021 0.519 133 R N -0.885 119.705 120.500 0.150 0.000 2.733 133 R HA 0.391 4.825 4.340 0.157 0.000 0.272 133 R C -2.840 173.590 176.300 0.217 0.000 1.029 133 R CA -1.640 54.559 56.100 0.166 0.000 0.888 133 R CB 3.578 33.951 30.300 0.123 0.000 1.251 133 R HN 0.286 8.546 8.270 0.174 0.115 0.464 134 V N 0.223 120.259 119.914 0.202 0.000 2.443 134 V HA 0.291 4.530 4.120 0.199 0.000 0.293 134 V C -1.603 174.587 176.094 0.160 0.000 1.021 134 V CA -0.319 62.099 62.300 0.196 0.000 0.848 134 V CB 2.390 34.344 31.823 0.219 0.000 0.998 134 V HN -0.056 8.233 8.190 0.165 0.000 0.424 135 E N 7.385 127.703 120.200 0.198 0.000 2.129 135 E HA 0.485 5.066 4.350 0.116 -0.161 0.268 135 E C -1.079 175.592 176.600 0.119 0.000 0.900 135 E CA -1.667 54.834 56.400 0.168 0.000 0.755 135 E CB 2.046 31.897 29.700 0.251 0.000 1.117 135 E HN 0.536 9.032 8.360 0.227 0.000 0.410 136 I N 7.577 128.193 120.570 0.076 0.000 2.308 136 I HA 0.015 4.337 4.170 0.054 -0.120 0.293 136 I C -0.348 175.800 176.117 0.052 0.000 1.078 136 I CA -0.099 61.234 61.300 0.054 0.000 1.292 136 I CB 0.062 38.083 38.000 0.035 0.000 1.423 136 I HN 1.038 9.176 8.210 0.064 0.111 0.493 137 T N 10.935 125.523 114.554 0.056 0.000 2.782 137 T HA 0.218 4.730 4.350 0.050 -0.133 0.298 137 T C -0.912 173.813 174.700 0.042 0.000 0.944 137 T CA 0.313 62.445 62.100 0.052 0.000 1.001 137 T CB -0.546 68.360 68.868 0.063 0.000 0.932 137 T HN 0.890 9.164 8.240 0.056 0.000 0.524 138 L N 10.026 131.269 121.223 0.033 0.000 2.268 138 L HA 0.307 4.844 4.340 0.043 -0.171 0.289 138 L C -1.083 175.811 176.870 0.039 0.000 1.064 138 L CA -0.552 54.308 54.840 0.034 0.000 0.824 138 L CB -0.422 41.647 42.059 0.016 0.000 1.202 138 L HN 0.860 9.106 8.230 0.027 0.000 0.433 139 S N 4.663 120.396 115.700 0.055 0.000 2.568 139 S HA 0.649 5.152 4.470 0.055 0.000 0.302 139 S C -2.433 172.222 174.600 0.092 0.000 1.082 139 S CA -3.080 55.158 58.200 0.063 0.000 1.009 139 S CB 1.225 64.458 63.200 0.055 0.000 1.069 139 S HN 0.204 8.549 8.310 0.058 0.000 0.500 140 P HA 0.109 4.790 4.420 0.187 -0.148 0.271 140 P C -0.588 176.770 177.300 0.097 0.000 1.216 140 P CA -0.296 62.881 63.100 0.128 0.000 0.776 140 P CB 0.573 32.337 31.700 0.108 0.000 0.881 141 L N 2.736 124.023 121.223 0.106 0.000 2.698 141 L HA -0.266 4.136 4.340 0.103 0.000 0.272 141 L C 0.096 177.022 176.870 0.094 0.000 1.154 141 L CA 0.314 55.219 54.840 0.107 0.000 0.964 141 L CB -0.680 41.460 42.059 0.136 0.000 1.272 141 L HN 0.042 8.346 8.230 0.122 0.000 0.483 142 L N 5.128 126.400 121.223 0.081 0.000 2.454 142 L HA -0.089 4.288 4.340 0.062 0.000 0.284 142 L C -0.233 176.685 176.870 0.079 0.000 1.139 142 L CA 0.222 55.103 54.840 0.069 0.000 0.911 142 L CB -1.021 41.071 42.059 0.055 0.000 1.262 142 L HN 0.239 8.516 8.230 0.078 0.000 0.453 143 E N 1.752 122.001 120.200 0.083 0.000 5.041 143 E HA -0.343 4.038 4.350 0.051 0.000 0.185 143 E C -1.006 175.649 176.600 0.092 0.000 1.775 143 E CA 0.189 56.632 56.400 0.072 0.000 1.128 143 E CB -1.380 28.365 29.700 0.076 0.000 1.025 143 E HN 0.161 8.568 8.360 0.079 0.000 0.332 144 H N 0.099 119.236 119.070 0.112 0.000 2.929 144 H HA -0.070 4.567 4.556 0.135 0.000 0.358 144 H C -0.329 175.058 175.328 0.097 0.000 1.111 144 H CA -0.601 55.509 56.048 0.104 0.000 1.409 144 H CB 0.702 30.485 29.762 0.035 0.000 1.373 144 H HN -0.015 8.418 8.280 0.256 0.000 0.610 145 H N 0.315 119.409 119.070 0.039 0.000 3.217 145 H HA -0.163 4.235 4.556 -0.263 0.000 0.272 145 H C -0.705 174.552 175.328 -0.118 0.000 0.929 145 H CA 0.075 56.063 56.048 -0.100 0.000 1.425 145 H CB -0.357 29.398 29.762 -0.013 0.000 1.505 145 H HN 0.094 8.664 8.280 0.484 0.000 0.542 146 H N 5.321 124.270 119.070 -0.201 0.000 2.691 146 H HA 0.237 4.560 4.556 -0.387 0.000 0.281 146 H C -1.044 174.081 175.328 -0.339 0.000 1.121 146 H CA -1.436 54.410 56.048 -0.337 0.000 1.254 146 H CB -0.224 29.316 29.762 -0.371 0.000 1.390 146 H HN 0.099 7.819 8.280 -0.932 0.000 0.491 147 H N 5.329 124.218 119.070 -0.302 0.000 2.716 147 H HA 0.266 4.760 4.556 -0.102 0.000 0.260 147 H C -0.896 174.202 175.328 -0.383 0.000 1.280 147 H CA 0.626 56.538 56.048 -0.226 0.000 1.506 147 H CB 0.464 30.154 29.762 -0.120 0.000 1.514 147 H HN 0.698 8.779 8.280 -0.330 0.000 0.502 148 H N 0.645 119.656 119.070 -0.097 0.000 3.233 148 H HA 0.109 4.639 4.556 -0.044 0.000 0.263 148 H C -0.436 174.749 175.328 -0.238 0.000 1.168 148 H CA -0.105 55.839 56.048 -0.173 0.000 1.159 148 H CB 1.156 30.769 29.762 -0.249 0.000 1.593 148 H HN 0.329 8.462 8.280 -0.246 0.000 0.580 149 H N 0.000 119.152 119.070 0.137 0.000 2.539 149 H HA 0.000 4.613 4.556 0.095 0.000 0.296 149 H CA 0.000 56.104 56.048 0.093 0.000 1.023 149 H CB 0.000 29.790 29.762 0.047 0.000 1.292 149 H HN 0.000 8.255 8.280 -0.041 0.000 0.496