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 2hf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEALILEPSL YTVKAILILD NDGDRLFAKY YDDTYPSVKE QKAFEKNIFN DATA SEQUENCE KTHRTDSEIA LLEGLTVVYK SSIDLYFYVI GSSYENELML MAVLNCLFDS DATA SEQUENCE LSQMLRKNVE KRALLENMEG LFLAVDEIVD GGVILESDPQ QVVHRVALR 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 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 E N 2.926 123.118 120.200 -0.013 0.000 2.449 2 E HA 0.954 5.291 4.350 -0.021 0.000 0.278 2 E C -2.627 173.962 176.600 -0.019 0.000 0.992 2 E CA -1.196 55.194 56.400 -0.017 0.000 0.807 2 E CB 3.046 32.737 29.700 -0.016 0.000 1.350 2 E HN 0.650 9.004 8.360 -0.011 0.000 0.462 3 A N -0.697 122.108 122.820 -0.026 0.000 2.610 3 A HA 0.085 4.394 4.320 -0.019 0.000 0.291 3 A C -0.954 176.605 177.584 -0.042 0.000 1.086 3 A CA -0.635 51.384 52.037 -0.029 0.000 0.677 3 A CB 1.560 20.539 19.000 -0.035 0.000 1.278 3 A HN 0.169 8.301 8.150 -0.031 0.000 0.414 4 L N -0.675 120.523 121.223 -0.043 0.000 2.191 4 L HA -0.130 4.187 4.340 -0.039 0.000 0.212 4 L C -0.698 176.104 176.870 -0.114 0.000 1.103 4 L CA 1.688 56.494 54.840 -0.056 0.000 0.769 4 L CB 0.298 42.341 42.059 -0.028 0.000 0.908 4 L HN 0.219 8.431 8.230 -0.029 0.000 0.438 5 I N -4.087 116.400 120.570 -0.138 0.000 3.061 5 I HA 0.206 4.383 4.170 -0.176 -0.112 0.341 5 I C 0.420 176.467 176.117 -0.117 0.000 1.457 5 I CA -1.107 60.087 61.300 -0.175 0.000 0.921 5 I CB -0.340 37.490 38.000 -0.283 0.000 1.845 5 I HN -0.669 7.442 8.210 -0.110 0.033 0.535 6 L N -1.129 120.043 121.223 -0.085 0.000 2.261 6 L HA -0.131 4.174 4.340 -0.057 0.000 0.216 6 L C -0.184 176.647 176.870 -0.066 0.000 1.114 6 L CA 2.043 56.845 54.840 -0.063 0.000 0.777 6 L CB 0.207 42.238 42.059 -0.047 0.000 0.910 6 L HN -0.377 7.805 8.230 -0.080 0.000 0.440 7 E N -2.607 117.543 120.200 -0.082 0.000 2.367 7 E HA 0.401 4.706 4.350 -0.074 0.000 0.273 7 E C -2.081 174.445 176.600 -0.124 0.000 0.903 7 E CA -3.682 52.667 56.400 -0.086 0.000 0.764 7 E CB 1.669 31.326 29.700 -0.072 0.000 1.252 7 E HN -0.517 7.750 8.360 -0.094 0.036 0.446 8 P HA 0.133 4.427 4.420 -0.210 0.000 0.225 8 P C -1.354 175.790 177.300 -0.261 0.000 1.768 8 P CA 0.300 63.286 63.100 -0.190 0.000 0.943 8 P CB -1.428 30.184 31.700 -0.147 0.000 1.936 9 S N -0.895 114.669 115.700 -0.227 0.000 2.660 9 S HA -0.197 4.146 4.470 -0.213 0.000 0.228 9 S C -0.449 173.966 174.600 -0.308 0.000 0.966 9 S CA 1.304 59.369 58.200 -0.224 0.000 0.940 9 S CB 0.037 63.156 63.200 -0.137 0.000 0.773 9 S HN 0.046 8.154 8.310 -0.185 0.090 0.535 10 L N -5.484 115.485 121.223 -0.423 0.000 2.389 10 L HA 0.205 4.310 4.340 -0.392 0.000 0.249 10 L C -2.238 174.292 176.870 -0.567 0.000 1.083 10 L CA -0.828 53.772 54.840 -0.400 0.000 0.876 10 L CB 2.200 44.176 42.059 -0.137 0.000 1.489 10 L HN -0.840 7.019 8.230 -0.424 0.117 0.412 11 Y N -3.573 116.767 120.300 0.066 0.000 2.477 11 Y HA 0.345 4.915 4.550 0.034 0.000 0.347 11 Y C 1.330 177.304 175.900 0.124 0.000 0.981 11 Y CA -0.761 57.382 58.100 0.070 0.000 1.033 11 Y CB 3.496 42.006 38.460 0.084 0.000 1.245 11 Y HN -0.360 8.001 8.280 0.135 0.000 0.455 12 T N 1.273 115.981 114.554 0.255 0.000 2.867 12 T HA -0.218 4.318 4.350 0.309 0.000 0.268 12 T C -0.074 174.744 174.700 0.196 0.000 1.057 12 T CA 2.231 64.469 62.100 0.230 0.000 1.136 12 T CB 0.615 69.582 68.868 0.165 0.000 0.874 12 T HN 0.424 8.795 8.240 0.219 0.000 0.466 13 V N -5.800 114.221 119.914 0.177 0.000 2.577 13 V HA 0.491 4.843 4.120 0.206 -0.108 0.303 13 V C -2.086 174.160 176.094 0.255 0.000 1.042 13 V CA -2.260 60.155 62.300 0.191 0.000 0.872 13 V CB 2.808 34.725 31.823 0.157 0.000 0.998 13 V HN -0.369 7.909 8.190 0.160 0.008 0.423 14 K N 3.574 124.135 120.400 0.268 0.000 2.211 14 K HA 0.017 4.445 4.320 0.179 0.000 0.201 14 K C -0.450 176.278 176.600 0.214 0.000 1.052 14 K CA 1.937 58.364 56.287 0.233 0.000 0.973 14 K CB 1.060 33.682 32.500 0.202 0.000 0.766 14 K HN 0.759 9.031 8.250 0.241 0.123 0.466 15 A N -4.407 118.507 122.820 0.157 0.000 2.586 15 A HA 0.637 4.899 4.320 -0.252 -0.094 0.290 15 A C -2.648 174.951 177.584 0.026 0.000 1.086 15 A CA -0.740 51.219 52.037 -0.130 0.000 0.665 15 A CB 3.504 22.147 19.000 -0.595 0.000 1.279 15 A HN -0.183 8.088 8.150 0.203 0.000 0.423 16 I N -1.546 118.977 120.570 -0.078 0.000 2.569 16 I HA 0.513 4.934 4.170 0.196 -0.133 0.290 16 I C -1.966 174.152 176.117 0.003 0.000 1.088 16 I CA -0.815 60.559 61.300 0.124 0.000 1.047 16 I CB 3.571 41.769 38.000 0.330 0.000 1.237 16 I HN 0.507 8.494 8.210 -0.373 0.000 0.421 17 L N 4.578 125.896 121.223 0.158 0.000 2.388 17 L HA 0.673 5.130 4.340 -0.006 -0.121 0.264 17 L C -1.707 175.407 176.870 0.406 0.000 0.998 17 L CA -1.199 53.724 54.840 0.139 0.000 0.817 17 L CB 4.109 46.160 42.059 -0.013 0.000 1.338 17 L HN 0.601 9.008 8.230 0.295 0.000 0.414 18 I N -0.634 120.148 120.570 0.354 0.000 2.548 18 I HA 0.512 5.042 4.170 0.351 -0.149 0.287 18 I C -1.601 174.644 176.117 0.214 0.000 1.103 18 I CA -0.639 60.852 61.300 0.317 0.000 1.049 18 I CB 2.577 40.766 38.000 0.314 0.000 1.232 18 I HN 0.793 9.145 8.210 0.238 0.000 0.429 19 L N 5.904 127.263 121.223 0.226 0.000 2.354 19 L HA 0.852 5.425 4.340 0.089 -0.180 0.269 19 L C -0.798 176.137 176.870 0.108 0.000 1.005 19 L CA -2.263 52.673 54.840 0.159 0.000 0.819 19 L CB 3.495 45.678 42.059 0.208 0.000 1.311 19 L HN 0.857 9.244 8.230 0.263 0.000 0.423 20 D N 1.200 121.627 120.400 0.045 0.000 2.363 20 D HA 0.008 4.794 4.640 0.055 -0.113 0.240 20 D C 1.186 177.541 176.300 0.092 0.000 1.236 20 D CA -0.212 53.816 54.000 0.048 0.000 0.927 20 D CB 1.557 42.361 40.800 0.008 0.000 1.150 20 D HN 0.241 8.510 8.370 0.012 0.108 0.458 21 N N -0.570 118.220 118.700 0.149 0.000 2.443 21 N HA -0.275 4.674 4.740 0.349 0.000 0.184 21 N C 0.416 175.971 175.510 0.075 0.000 1.037 21 N CA 2.350 55.533 53.050 0.221 0.000 0.896 21 N CB 0.069 38.717 38.487 0.268 0.000 0.959 21 N HN 0.093 8.484 8.380 0.133 0.069 0.442 22 D N -2.299 118.049 120.400 -0.086 0.000 2.327 22 D HA 0.054 4.564 4.640 -0.217 0.000 0.205 22 D C 0.744 176.591 176.300 -0.755 0.000 0.989 22 D CA 0.075 53.904 54.000 -0.285 0.000 0.873 22 D CB 1.068 41.754 40.800 -0.190 0.000 0.955 22 D HN -0.310 8.412 8.370 -0.071 -0.394 0.515 23 G N -1.723 106.722 108.800 -0.592 0.000 2.198 23 G HA2 -0.327 3.336 3.960 -0.495 0.000 0.156 23 G HA3 -0.327 2.976 3.960 -1.095 0.000 0.156 23 G C -1.106 173.605 174.900 -0.315 0.000 1.012 23 G CA -0.480 44.212 45.100 -0.681 0.000 0.692 23 G HN -0.427 7.832 8.290 -0.287 -0.141 0.492 24 D N 1.310 121.591 120.400 -0.199 0.000 2.425 24 D HA -0.078 4.483 4.640 -0.131 0.000 0.247 24 D C -0.113 176.155 176.300 -0.054 0.000 1.147 24 D CA 0.361 54.292 54.000 -0.115 0.000 0.879 24 D CB 1.489 42.243 40.800 -0.077 0.000 1.179 24 D HN -0.157 8.484 8.370 -0.187 -0.383 0.456 25 R N 6.509 126.985 120.500 -0.040 0.000 2.488 25 R HA -0.179 4.169 4.340 0.013 0.000 0.306 25 R C -0.342 175.989 176.300 0.052 0.000 1.271 25 R CA 1.112 57.213 56.100 0.002 0.000 1.022 25 R CB -0.996 29.294 30.300 -0.018 0.000 1.054 25 R HN 0.363 8.597 8.270 -0.060 0.000 0.500 26 L N 5.721 126.999 121.223 0.092 0.000 2.044 26 L HA -0.213 4.199 4.340 0.121 0.000 0.205 26 L C -0.538 176.503 176.870 0.285 0.000 1.075 26 L CA 2.265 57.193 54.840 0.147 0.000 0.747 26 L CB 0.833 42.963 42.059 0.118 0.000 0.903 26 L HN -0.008 8.273 8.230 0.085 0.000 0.435 27 F N -3.434 116.585 119.950 0.114 0.000 2.631 27 F HA 0.151 4.774 4.527 0.161 0.000 0.308 27 F C -3.023 172.837 175.800 0.100 0.000 1.097 27 F CA -1.136 56.954 58.000 0.150 0.000 0.952 27 F CB 3.644 42.779 39.000 0.226 0.000 1.307 27 F HN -0.395 8.064 8.300 0.266 0.000 0.450 28 A N 3.363 125.572 122.820 -1.018 0.000 2.589 28 A HA 0.695 4.790 4.320 -0.677 -0.181 0.296 28 A C -2.544 174.357 177.584 -1.138 0.000 1.062 28 A CA -0.330 51.199 52.037 -0.847 0.000 0.686 28 A CB 3.138 21.988 19.000 -0.251 0.000 1.282 28 A HN 0.146 7.392 8.150 -1.507 0.000 0.404 29 K N 0.861 120.762 120.400 -0.832 0.000 2.527 29 K HA 0.352 4.421 4.320 -0.419 0.000 0.260 29 K C -2.641 173.502 176.600 -0.761 0.000 0.937 29 K CA -1.842 54.083 56.287 -0.602 0.000 0.826 29 K CB 4.044 36.303 32.500 -0.401 0.000 1.359 29 K HN 0.662 8.473 8.250 -0.732 0.000 0.434 30 Y N -0.453 119.409 120.300 -0.730 0.000 2.524 30 Y HA 0.332 4.712 4.550 -0.506 -0.134 0.347 30 Y C -0.706 174.715 175.900 -0.798 0.000 1.005 30 Y CA -0.478 57.255 58.100 -0.611 0.000 1.025 30 Y CB 3.753 42.039 38.460 -0.289 0.000 1.275 30 Y HN -0.046 7.958 8.280 -0.460 0.000 0.460 31 Y N -1.593 118.679 120.300 -0.046 0.000 2.672 31 Y HA 0.174 4.617 4.550 -0.177 0.000 0.252 31 Y C -0.696 174.907 175.900 -0.495 0.000 1.132 31 Y CA -0.595 57.349 58.100 -0.259 0.000 1.228 31 Y CB 2.035 40.296 38.460 -0.331 0.000 1.310 31 Y HN 0.822 9.044 8.280 -0.096 0.000 0.549 32 D N 0.272 120.576 120.400 -0.159 0.000 2.732 32 D HA 0.123 4.649 4.640 -0.190 0.000 0.229 32 D C -0.813 175.451 176.300 -0.061 0.000 1.152 32 D CA -1.168 52.756 54.000 -0.127 0.000 0.854 32 D CB 3.418 44.214 40.800 -0.006 0.000 1.590 32 D HN -0.639 7.712 8.370 -0.031 0.000 0.468 33 D N 2.305 122.684 120.400 -0.035 0.000 2.378 33 D HA -0.156 4.430 4.640 -0.090 0.000 0.222 33 D C 1.004 177.179 176.300 -0.208 0.000 0.980 33 D CA 1.836 55.784 54.000 -0.087 0.000 0.907 33 D CB 0.051 40.831 40.800 -0.033 0.000 0.899 33 D HN 0.439 8.840 8.370 0.051 0.000 0.527 34 T N 0.508 114.874 114.554 -0.314 0.000 2.746 34 T HA -0.253 3.741 4.350 -0.594 0.000 0.267 34 T C 0.675 174.733 174.700 -1.070 0.000 1.039 34 T CA 2.202 63.862 62.100 -0.733 0.000 1.142 34 T CB 0.373 68.714 68.868 -0.878 0.000 0.866 34 T HN -0.082 8.347 8.240 -0.200 -0.309 0.444 35 Y N -1.894 118.268 120.300 -0.230 0.000 2.512 35 Y HA 0.313 4.687 4.550 -0.293 0.000 0.326 35 Y C -1.863 173.745 175.900 -0.488 0.000 1.008 35 Y CA -3.321 54.555 58.100 -0.374 0.000 1.139 35 Y CB 0.691 38.861 38.460 -0.484 0.000 1.137 35 Y HN -0.766 7.340 8.280 -0.290 0.000 0.630 36 P HA 0.077 4.364 4.420 -0.222 0.000 0.255 36 P C -1.455 175.717 177.300 -0.214 0.000 1.248 36 P CA 0.174 63.146 63.100 -0.213 0.000 0.807 36 P CB 0.717 32.334 31.700 -0.138 0.000 1.150 37 S N -0.484 115.085 115.700 -0.219 0.000 2.536 37 S HA 0.149 4.529 4.470 -0.149 0.000 0.287 37 S C 0.472 174.967 174.600 -0.175 0.000 1.101 37 S CA -1.392 56.710 58.200 -0.162 0.000 0.950 37 S CB 3.080 66.214 63.200 -0.109 0.000 1.056 37 S HN -0.673 7.439 8.310 -0.225 0.063 0.481 38 V N 6.752 126.580 119.914 -0.144 0.000 2.250 38 V HA -0.463 3.712 4.120 -0.158 -0.150 0.250 38 V C 1.814 177.847 176.094 -0.101 0.000 1.060 38 V CA 4.132 66.356 62.300 -0.127 0.000 1.030 38 V CB -0.410 31.360 31.823 -0.089 0.000 0.643 38 V HN 0.733 8.848 8.190 -0.124 0.000 0.445 39 K N -1.950 118.406 120.400 -0.074 0.000 2.063 39 K HA -0.278 4.013 4.320 -0.048 0.000 0.208 39 K C 2.875 179.455 176.600 -0.034 0.000 1.048 39 K CA 2.921 59.179 56.287 -0.049 0.000 0.928 39 K CB -0.961 31.517 32.500 -0.037 0.000 0.713 39 K HN 0.359 8.566 8.250 -0.072 0.000 0.442 40 E N -0.957 119.227 120.200 -0.026 0.000 2.152 40 E HA -0.178 4.220 4.350 0.080 0.000 0.192 40 E C 2.558 179.178 176.600 0.033 0.000 0.983 40 E CA 2.298 58.732 56.400 0.057 0.000 0.818 40 E CB -0.638 29.120 29.700 0.096 0.000 0.758 40 E HN -0.537 7.791 8.360 -0.053 0.000 0.467 41 Q N 0.377 120.102 119.800 -0.125 0.000 2.050 41 Q HA -0.342 3.835 4.340 -0.271 0.000 0.202 41 Q C 2.579 178.553 176.000 -0.042 0.000 0.980 41 Q CA 3.510 59.181 55.803 -0.220 0.000 0.840 41 Q CB -0.086 28.377 28.738 -0.458 0.000 0.898 41 Q HN 0.104 8.203 8.270 -0.161 0.075 0.424 42 K N -0.954 119.413 120.400 -0.056 0.000 2.103 42 K HA -0.245 4.223 4.320 -0.056 -0.182 0.207 42 K C 2.309 178.873 176.600 -0.059 0.000 1.048 42 K CA 3.203 59.457 56.287 -0.055 0.000 0.930 42 K CB -0.215 32.249 32.500 -0.060 0.000 0.716 42 K HN 0.294 8.499 8.250 -0.076 0.000 0.444 43 A N -0.100 122.700 122.820 -0.033 0.000 1.877 43 A HA -0.194 4.105 4.320 -0.034 0.000 0.216 43 A C 1.861 179.417 177.584 -0.046 0.000 1.186 43 A CA 2.962 54.987 52.037 -0.019 0.000 0.620 43 A CB -0.849 18.172 19.000 0.034 0.000 0.822 43 A HN -0.482 7.539 8.150 -0.022 0.116 0.443 44 F N -0.172 119.607 119.950 -0.285 0.000 2.171 44 F HA -0.371 3.924 4.527 -0.385 0.000 0.300 44 F C 1.467 177.097 175.800 -0.283 0.000 1.090 44 F CA 2.698 60.429 58.000 -0.450 0.000 1.293 44 F CB 0.165 38.537 39.000 -1.047 0.000 1.013 44 F HN 0.107 8.400 8.300 -0.013 0.000 0.486 45 E N -0.551 119.502 120.200 -0.245 0.000 2.077 45 E HA -0.461 3.627 4.350 -0.437 0.000 0.193 45 E C 2.419 178.849 176.600 -0.282 0.000 0.989 45 E CA 3.785 60.008 56.400 -0.296 0.000 0.800 45 E CB -0.312 29.303 29.700 -0.142 0.000 0.746 45 E HN 0.436 8.756 8.360 -0.067 0.000 0.452 46 K N -1.264 119.019 120.400 -0.195 0.000 2.097 46 K HA -0.349 3.903 4.320 -0.114 0.000 0.205 46 K C 2.249 178.781 176.600 -0.113 0.000 1.050 46 K CA 3.287 59.497 56.287 -0.129 0.000 0.938 46 K CB -0.184 32.255 32.500 -0.103 0.000 0.718 46 K HN -0.094 8.058 8.250 -0.163 0.000 0.442 47 N N 0.199 118.783 118.700 -0.193 0.000 2.043 47 N HA -0.308 4.363 4.740 -0.116 0.000 0.193 47 N C 1.986 177.312 175.510 -0.307 0.000 1.037 47 N CA 3.340 56.260 53.050 -0.217 0.000 0.851 47 N CB -0.154 38.196 38.487 -0.229 0.000 1.027 47 N HN -0.171 8.086 8.380 -0.206 0.000 0.422 48 I N -0.035 120.213 120.570 -0.536 0.000 2.091 48 I HA -0.524 3.318 4.170 -0.546 0.000 0.239 48 I C 2.033 177.937 176.117 -0.354 0.000 1.061 48 I CA 4.030 64.977 61.300 -0.588 0.000 1.317 48 I CB -0.902 36.571 38.000 -0.877 0.000 1.031 48 I HN 0.242 7.925 8.210 -0.691 0.112 0.401 49 F N 1.133 120.851 119.950 -0.387 0.000 2.095 49 F HA -0.380 4.038 4.527 -0.182 0.000 0.298 49 F C 2.657 178.471 175.800 0.024 0.000 1.104 49 F CA 3.926 61.800 58.000 -0.210 0.000 1.232 49 F CB 0.117 38.968 39.000 -0.249 0.000 0.987 49 F HN 0.434 8.636 8.300 -0.163 0.000 0.475 50 N N 0.049 118.842 118.700 0.155 0.000 2.069 50 N HA -0.335 4.604 4.740 0.331 0.000 0.191 50 N C 1.782 177.229 175.510 -0.105 0.000 1.031 50 N CA 2.951 56.073 53.050 0.120 0.000 0.852 50 N CB -0.007 38.528 38.487 0.080 0.000 1.018 50 N HN -0.018 8.446 8.380 0.140 0.000 0.423 51 K N -4.316 116.004 120.400 -0.134 0.000 2.504 51 K HA -0.134 4.113 4.320 -0.121 0.000 0.195 51 K C 0.822 177.313 176.600 -0.181 0.000 1.036 51 K CA 1.293 57.491 56.287 -0.148 0.000 0.984 51 K CB -0.406 32.011 32.500 -0.139 0.000 0.788 51 K HN 0.044 8.213 8.250 -0.134 0.000 0.488 52 T N -5.427 108.976 114.554 -0.253 0.000 3.057 52 T HA 0.330 4.573 4.350 -0.180 0.000 0.254 52 T C 1.034 175.681 174.700 -0.087 0.000 0.965 52 T CA 1.403 63.319 62.100 -0.308 0.000 0.978 52 T CB 1.841 70.248 68.868 -0.769 0.000 1.169 52 T HN -0.291 7.620 8.240 -0.254 0.177 0.489 53 H N 1.679 120.561 119.070 -0.314 0.000 2.563 53 H HA -0.033 4.538 4.556 0.025 0.000 0.272 53 H C 0.357 175.636 175.328 -0.081 0.000 1.005 53 H CA 2.002 57.918 56.048 -0.220 0.000 1.171 53 H CB -0.367 29.020 29.762 -0.625 0.000 1.351 53 H HN -0.135 7.973 8.280 -0.287 0.000 0.602 54 R N -2.337 117.937 120.500 -0.377 0.000 2.629 54 R HA 0.282 4.482 4.340 -0.233 0.000 0.386 54 R C -1.074 175.164 176.300 -0.105 0.000 1.071 54 R CA -0.426 55.498 56.100 -0.293 0.000 1.104 54 R CB 0.784 30.837 30.300 -0.411 0.000 1.370 54 R HN 0.246 8.221 8.270 -0.331 0.096 0.574 55 T N 0.876 115.426 114.554 -0.006 0.000 2.883 55 T HA 0.134 4.499 4.350 0.025 0.000 0.296 55 T C -1.645 173.115 174.700 0.100 0.000 1.117 55 T CA -0.715 61.423 62.100 0.064 0.000 1.006 55 T CB 2.231 71.168 68.868 0.115 0.000 1.191 55 T HN -0.540 7.657 8.240 0.031 0.062 0.508 56 D N 3.281 123.716 120.400 0.058 0.000 2.455 56 D HA 0.030 4.669 4.640 -0.001 0.000 0.234 56 D C -0.052 176.220 176.300 -0.047 0.000 1.224 56 D CA -0.901 53.102 54.000 0.006 0.000 0.999 56 D CB -0.704 40.089 40.800 -0.011 0.000 1.072 56 D HN 0.163 8.564 8.370 0.052 0.000 0.514 57 S N 4.905 120.547 115.700 -0.098 0.000 2.573 57 S HA -0.256 3.766 4.470 -0.746 0.000 0.297 57 S C -0.529 173.754 174.600 -0.528 0.000 1.280 57 S CA 1.509 59.427 58.200 -0.471 0.000 1.061 57 S CB 0.373 63.345 63.200 -0.379 0.000 0.812 57 S HN -0.288 7.987 8.310 0.004 0.037 0.500 58 E N -1.768 117.938 120.200 -0.823 0.000 1.129 58 E HA -0.157 4.034 4.350 -0.544 -0.168 0.207 58 E C -1.440 174.943 176.600 -0.361 0.000 1.044 58 E CA 0.135 56.227 56.400 -0.514 0.000 0.923 58 E CB 0.340 29.874 29.700 -0.277 0.000 4.876 58 E HN 0.280 7.696 8.360 -1.574 0.000 0.599 59 I N 0.743 121.190 120.570 -0.205 0.000 2.984 59 I HA 0.544 4.996 4.170 0.206 -0.158 0.303 59 I C -2.459 173.810 176.117 0.254 0.000 1.381 59 I CA -0.681 60.672 61.300 0.089 0.000 0.988 59 I CB 3.777 41.797 38.000 0.034 0.000 1.307 59 I HN -0.677 7.394 8.210 -0.231 0.000 0.460 60 A N 4.575 127.565 122.820 0.284 0.000 2.588 60 A HA 0.572 4.986 4.320 0.157 0.000 0.290 60 A C -3.067 174.599 177.584 0.137 0.000 1.136 60 A CA -1.034 51.124 52.037 0.201 0.000 0.681 60 A CB 3.366 22.485 19.000 0.198 0.000 1.282 60 A HN 0.770 9.077 8.150 0.262 0.000 0.421 61 L N 0.388 121.671 121.223 0.100 0.000 2.441 61 L HA 0.836 5.417 4.340 0.110 -0.175 0.270 61 L C -1.906 175.013 176.870 0.082 0.000 0.973 61 L CA -0.966 53.929 54.840 0.092 0.000 0.842 61 L CB 2.028 44.132 42.059 0.074 0.000 1.239 61 L HN 0.099 8.380 8.230 0.086 0.000 0.406 62 L N 2.362 123.647 121.223 0.103 0.000 2.472 62 L HA 0.510 4.895 4.340 0.075 0.000 0.260 62 L C 0.031 177.002 176.870 0.168 0.000 0.963 62 L CA -0.371 54.527 54.840 0.096 0.000 0.829 62 L CB 2.686 44.764 42.059 0.032 0.000 1.348 62 L HN 0.693 9.003 8.230 0.133 0.000 0.408 63 E N 1.861 122.157 120.200 0.161 0.000 2.660 63 E HA -0.402 4.043 4.350 0.157 0.000 0.260 63 E C 0.095 176.801 176.600 0.177 0.000 1.122 63 E CA 0.738 57.260 56.400 0.202 0.000 0.755 63 E CB -2.216 27.687 29.700 0.339 0.000 1.345 63 E HN 1.065 9.495 8.360 0.116 0.000 0.421 64 G N -5.181 103.702 108.800 0.138 0.000 2.159 64 G HA2 -0.411 3.606 3.960 0.096 0.000 0.256 64 G HA3 -0.411 3.612 3.960 0.106 0.000 0.256 64 G C -1.462 173.517 174.900 0.132 0.000 0.977 64 G CA 0.258 45.427 45.100 0.116 0.000 0.652 64 G HN -0.115 8.208 8.290 0.124 0.042 0.531 65 L N -0.153 121.171 121.223 0.168 0.000 2.362 65 L HA 0.322 4.759 4.340 0.161 0.000 0.275 65 L C -0.524 176.449 176.870 0.173 0.000 0.998 65 L CA -1.355 53.597 54.840 0.187 0.000 0.820 65 L CB 2.288 44.504 42.059 0.262 0.000 1.270 65 L HN -0.074 8.087 8.230 0.188 0.181 0.415 66 T N 5.636 120.276 114.554 0.144 0.000 2.919 66 T HA 0.201 4.768 4.350 0.124 -0.143 0.302 66 T C -1.312 173.489 174.700 0.169 0.000 1.031 66 T CA 1.353 63.531 62.100 0.130 0.000 1.127 66 T CB 0.496 69.413 68.868 0.083 0.000 0.952 66 T HN 0.096 8.416 8.240 0.133 0.000 0.540 67 V N 5.843 125.867 119.914 0.182 0.000 2.686 67 V HA 0.834 5.269 4.120 0.226 -0.180 0.306 67 V C -2.708 173.548 176.094 0.270 0.000 1.065 67 V CA -2.600 59.838 62.300 0.230 0.000 0.894 67 V CB 3.753 35.712 31.823 0.225 0.000 1.004 67 V HN 0.587 8.879 8.190 0.170 0.000 0.424 68 V N 3.768 123.837 119.914 0.258 0.000 2.612 68 V HA 0.766 5.132 4.120 0.213 -0.118 0.301 68 V C -1.993 174.310 176.094 0.348 0.000 1.046 68 V CA -2.896 59.541 62.300 0.228 0.000 0.946 68 V CB 1.537 33.422 31.823 0.103 0.000 1.003 68 V HN 0.640 8.979 8.190 0.248 0.000 0.459 69 Y N -1.354 118.963 120.300 0.028 0.000 2.638 69 Y HA 0.973 5.631 4.550 -0.046 -0.136 0.335 69 Y C -2.894 172.928 175.900 -0.131 0.000 1.155 69 Y CA -2.206 55.858 58.100 -0.061 0.000 1.046 69 Y CB 3.307 41.716 38.460 -0.086 0.000 1.303 69 Y HN 0.430 8.575 8.280 -0.034 0.115 0.460 70 K N -1.611 118.747 120.400 -0.069 0.000 2.556 70 K HA 0.425 4.557 4.320 -0.314 0.000 0.274 70 K C -2.520 174.037 176.600 -0.071 0.000 0.966 70 K CA -1.850 54.327 56.287 -0.184 0.000 0.865 70 K CB 4.026 36.349 32.500 -0.295 0.000 1.444 70 K HN 0.584 8.846 8.250 0.020 0.000 0.433 71 S N 3.473 119.063 115.700 -0.184 0.000 2.540 71 S HA 0.697 5.210 4.470 -0.157 -0.137 0.275 71 S C -1.296 173.279 174.600 -0.043 0.000 1.123 71 S CA -0.540 57.489 58.200 -0.286 0.000 0.907 71 S CB 2.741 65.395 63.200 -0.910 0.000 1.081 71 S HN 0.249 8.417 8.310 -0.236 0.000 0.476 72 S N 4.101 119.883 115.700 0.136 0.000 2.614 72 S HA 0.343 4.859 4.470 0.077 0.000 0.275 72 S C -0.381 174.300 174.600 0.135 0.000 1.161 72 S CA -0.452 57.852 58.200 0.173 0.000 0.969 72 S CB 1.691 65.109 63.200 0.364 0.000 1.059 72 S HN 0.345 8.639 8.310 0.151 0.107 0.482 73 I N 1.847 122.468 120.570 0.085 0.000 4.672 73 I HA -0.549 3.660 4.170 0.065 0.000 0.049 73 I C -0.597 175.576 176.117 0.093 0.000 0.624 73 I CA 2.539 63.888 61.300 0.081 0.000 0.742 73 I CB -0.385 37.666 38.000 0.085 0.000 0.689 73 I HN 0.491 8.737 8.210 0.060 0.000 0.160 74 D N -1.792 118.672 120.400 0.106 0.000 2.615 74 D HA 0.262 4.986 4.640 0.140 0.000 0.274 74 D C -1.816 174.558 176.300 0.124 0.000 1.512 74 D CA -0.003 54.065 54.000 0.114 0.000 0.803 74 D CB 1.579 42.425 40.800 0.075 0.000 1.182 74 D HN -0.168 8.215 8.370 0.107 0.052 0.473 75 L N -0.913 120.384 121.223 0.124 0.000 2.409 75 L HA 0.476 4.925 4.340 0.001 -0.108 0.262 75 L C -2.695 174.205 176.870 0.051 0.000 0.992 75 L CA -0.418 54.418 54.840 -0.006 0.000 0.817 75 L CB 3.807 45.764 42.059 -0.170 0.000 1.350 75 L HN -0.122 8.071 8.230 0.119 0.109 0.411 76 Y N 0.401 120.553 120.300 -0.246 0.000 2.477 76 Y HA 0.507 5.192 4.550 -0.030 -0.154 0.347 76 Y C -1.235 174.441 175.900 -0.373 0.000 0.981 76 Y CA -1.660 56.329 58.100 -0.185 0.000 1.033 76 Y CB 4.231 42.678 38.460 -0.021 0.000 1.245 76 Y HN 0.838 9.114 8.280 -0.008 0.000 0.455 77 F N -0.634 119.233 119.950 -0.138 0.000 2.540 77 F HA 0.461 5.114 4.527 0.210 0.000 0.317 77 F C -1.422 174.267 175.800 -0.184 0.000 1.104 77 F CA -1.355 56.648 58.000 0.006 0.000 0.913 77 F CB 3.474 42.545 39.000 0.119 0.000 1.170 77 F HN 0.984 9.231 8.300 0.086 0.104 0.450 78 Y N -1.907 118.626 120.300 0.388 0.000 2.534 78 Y HA 0.693 5.621 4.550 0.326 -0.183 0.345 78 Y C -1.142 174.900 175.900 0.238 0.000 1.031 78 Y CA -1.747 56.524 58.100 0.285 0.000 1.022 78 Y CB 3.933 42.498 38.460 0.175 0.000 1.292 78 Y HN 0.852 9.482 8.280 0.584 0.000 0.459 79 V N 0.905 121.040 119.914 0.368 0.000 2.623 79 V HA 0.349 4.744 4.120 0.267 -0.115 0.304 79 V C -1.947 174.298 176.094 0.252 0.000 1.054 79 V CA -0.734 61.731 62.300 0.275 0.000 0.882 79 V CB 3.113 35.071 31.823 0.225 0.000 1.002 79 V HN 0.740 9.156 8.190 0.377 0.000 0.424 80 I N 5.608 126.317 120.570 0.232 0.000 2.509 80 I HA 0.690 5.155 4.170 0.243 -0.149 0.293 80 I C -0.890 175.357 176.117 0.218 0.000 1.020 80 I CA -1.537 59.908 61.300 0.242 0.000 1.088 80 I CB 2.880 41.060 38.000 0.301 0.000 1.267 80 I HN 0.928 9.267 8.210 0.215 0.000 0.430 81 G N 4.059 112.982 108.800 0.206 0.000 2.682 81 G HA2 0.567 4.753 3.960 0.226 0.000 0.303 81 G HA3 0.567 4.815 3.960 0.188 -0.175 0.303 81 G C -2.317 172.697 174.900 0.190 0.000 1.341 81 G CA -0.539 44.683 45.100 0.203 0.000 0.784 81 G HN 0.582 8.993 8.290 0.202 0.000 0.497 82 S N -0.254 115.572 115.700 0.211 0.000 2.606 82 S HA 0.003 4.587 4.470 0.189 0.000 0.257 82 S C -0.036 174.639 174.600 0.124 0.000 1.327 82 S CA 0.929 59.254 58.200 0.210 0.000 0.984 82 S CB 1.027 64.415 63.200 0.313 0.000 0.941 82 S HN -0.348 8.107 8.310 0.242 0.000 0.576 83 S N -0.656 115.111 115.700 0.113 0.000 2.941 83 S HA 0.405 4.847 4.470 -0.047 0.000 0.251 83 S C 0.273 174.883 174.600 0.016 0.000 1.029 83 S CA -0.336 57.879 58.200 0.024 0.000 1.062 83 S CB 0.306 63.542 63.200 0.060 0.000 0.977 83 S HN 0.388 8.794 8.310 0.161 0.000 0.552 84 Y N -1.681 118.642 120.300 0.039 0.000 2.097 84 Y HA -0.266 4.298 4.550 0.023 0.000 0.282 84 Y C 0.256 176.169 175.900 0.023 0.000 1.152 84 Y CA 1.910 60.025 58.100 0.025 0.000 1.136 84 Y CB -0.252 38.217 38.460 0.016 0.000 0.975 84 Y HN -0.180 8.185 8.280 0.143 0.000 0.498 85 E N -4.926 115.126 120.200 -0.247 0.000 2.655 85 E HA 0.034 4.369 4.350 -0.024 0.000 0.212 85 E C -1.706 174.763 176.600 -0.217 0.000 0.927 85 E CA -0.328 56.004 56.400 -0.115 0.000 1.406 85 E CB 1.706 31.455 29.700 0.081 0.000 1.385 85 E HN 0.238 7.992 8.360 -1.010 0.000 0.748 86 N N -2.737 115.720 118.700 -0.406 0.000 2.708 86 N HA 0.027 4.675 4.740 -0.152 0.000 0.257 86 N C -1.016 174.355 175.510 -0.232 0.000 1.373 86 N CA -0.307 52.587 53.050 -0.261 0.000 0.843 86 N CB 2.103 40.457 38.487 -0.221 0.000 1.503 86 N HN -0.707 7.266 8.380 -0.678 0.000 0.504 87 E N -0.988 119.141 120.200 -0.119 0.000 2.641 87 E HA 0.104 4.418 4.350 -0.059 0.000 0.224 87 E C 0.149 176.728 176.600 -0.035 0.000 0.951 87 E CA -0.013 56.351 56.400 -0.060 0.000 1.102 87 E CB 0.492 30.176 29.700 -0.026 0.000 1.091 87 E HN 0.316 8.620 8.360 -0.094 0.000 0.507 88 L N 1.187 122.384 121.223 -0.044 0.000 2.131 88 L HA -0.280 4.048 4.340 -0.020 0.000 0.210 88 L C 2.243 179.109 176.870 -0.005 0.000 1.092 88 L CA 2.850 57.677 54.840 -0.023 0.000 0.759 88 L CB -0.704 41.342 42.059 -0.023 0.000 0.903 88 L HN -0.780 7.492 8.230 -0.067 -0.082 0.435 89 M N -2.045 117.554 119.600 -0.002 0.000 2.213 89 M HA -0.324 4.175 4.480 0.031 0.000 0.263 89 M C 1.489 177.814 176.300 0.043 0.000 1.062 89 M CA 3.684 59.001 55.300 0.029 0.000 1.105 89 M CB -0.572 32.058 32.600 0.051 0.000 1.385 89 M HN 0.377 9.026 8.290 -0.028 -0.376 0.417 90 L N -0.109 121.138 121.223 0.041 0.000 2.044 90 L HA -0.337 4.058 4.340 0.091 0.000 0.205 90 L C 2.505 179.408 176.870 0.055 0.000 1.075 90 L CA 2.465 57.346 54.840 0.069 0.000 0.747 90 L CB -0.642 41.464 42.059 0.079 0.000 0.903 90 L HN -0.549 7.547 8.230 0.018 0.145 0.435 91 M N -1.697 117.919 119.600 0.025 0.000 2.106 91 M HA -0.508 3.970 4.480 -0.004 0.000 0.259 91 M C 2.513 178.818 176.300 0.008 0.000 1.068 91 M CA 3.174 58.476 55.300 0.002 0.000 1.100 91 M CB -1.147 31.442 32.600 -0.018 0.000 1.351 91 M HN 0.020 8.320 8.290 0.016 0.000 0.404 92 A N -0.139 122.691 122.820 0.017 0.000 1.858 92 A HA -0.336 3.990 4.320 0.011 0.000 0.216 92 A C 1.826 179.432 177.584 0.037 0.000 1.190 92 A CA 3.250 55.300 52.037 0.021 0.000 0.617 92 A CB -0.805 18.209 19.000 0.023 0.000 0.827 92 A HN 0.343 8.317 8.150 0.018 0.187 0.443 93 V N -0.221 119.726 119.914 0.055 0.000 2.343 93 V HA -0.501 3.661 4.120 0.070 0.000 0.247 93 V C 2.033 178.181 176.094 0.090 0.000 1.051 93 V CA 4.290 66.636 62.300 0.078 0.000 1.036 93 V CB 0.001 31.883 31.823 0.098 0.000 0.654 93 V HN -0.149 8.074 8.190 0.056 0.000 0.451 94 L N -0.341 120.931 121.223 0.083 0.000 2.017 94 L HA -0.420 3.995 4.340 0.125 0.000 0.208 94 L C 1.175 178.071 176.870 0.044 0.000 1.073 94 L CA 3.535 58.422 54.840 0.077 0.000 0.745 94 L CB -0.468 41.620 42.059 0.048 0.000 0.894 94 L HN 0.322 8.597 8.230 0.075 0.000 0.432 95 N N -1.134 117.575 118.700 0.015 0.000 2.120 95 N HA -0.391 4.345 4.740 -0.007 0.000 0.188 95 N C 1.792 177.335 175.510 0.056 0.000 1.024 95 N CA 4.278 57.336 53.050 0.013 0.000 0.852 95 N CB 0.061 38.541 38.487 -0.011 0.000 1.003 95 N HN 0.014 8.401 8.380 0.011 0.000 0.424 96 C N 0.313 119.642 119.300 0.049 0.000 2.413 96 C HA -0.341 4.141 4.460 0.037 0.000 0.276 96 C C 2.184 177.207 174.990 0.056 0.000 1.236 96 C CA 4.655 63.701 59.018 0.047 0.000 1.735 96 C CB -0.088 27.678 27.740 0.043 0.000 2.031 96 C HN 0.285 8.541 8.230 0.043 0.000 0.474 97 L N 1.996 123.266 121.223 0.079 0.000 1.994 97 L HA -0.223 4.156 4.340 0.064 0.000 0.208 97 L C 1.206 178.106 176.870 0.051 0.000 1.071 97 L CA 3.162 58.052 54.840 0.084 0.000 0.745 97 L CB -0.316 41.830 42.059 0.143 0.000 0.892 97 L HN 0.410 8.693 8.230 0.088 0.000 0.431 98 F N -0.600 119.271 119.950 -0.131 0.000 2.134 98 F HA -0.457 3.868 4.527 -0.336 0.000 0.299 98 F C 1.537 177.239 175.800 -0.162 0.000 1.097 98 F CA 4.149 61.991 58.000 -0.263 0.000 1.264 98 F CB 0.331 39.095 39.000 -0.393 0.000 1.001 98 F HN 0.232 8.632 8.300 0.167 0.000 0.479 99 D N -0.881 119.551 120.400 0.055 0.000 2.162 99 D HA -0.284 4.332 4.640 -0.040 0.000 0.203 99 D C 2.036 178.300 176.300 -0.061 0.000 0.967 99 D CA 3.285 57.282 54.000 -0.004 0.000 0.840 99 D CB 0.361 41.193 40.800 0.053 0.000 0.972 99 D HN 0.028 8.478 8.370 0.133 0.000 0.482 100 S N 1.202 116.880 115.700 -0.036 0.000 2.368 100 S HA -0.269 4.189 4.470 -0.020 0.000 0.225 100 S C 2.308 176.864 174.600 -0.074 0.000 1.030 100 S CA 3.995 62.175 58.200 -0.034 0.000 0.999 100 S CB -0.296 62.901 63.200 -0.005 0.000 0.844 100 S HN -0.043 8.262 8.310 -0.009 0.000 0.459 101 L N 2.493 123.647 121.223 -0.115 0.000 1.990 101 L HA -0.460 3.815 4.340 -0.108 0.000 0.213 101 L C 1.933 178.691 176.870 -0.186 0.000 1.072 101 L CA 3.374 58.124 54.840 -0.150 0.000 0.755 101 L CB -0.447 41.501 42.059 -0.185 0.000 0.889 101 L HN 0.074 8.240 8.230 -0.107 0.000 0.432 102 S N -1.756 113.783 115.700 -0.268 0.000 2.387 102 S HA -0.367 3.954 4.470 -0.248 0.000 0.230 102 S C 1.983 176.510 174.600 -0.123 0.000 1.035 102 S CA 3.546 61.606 58.200 -0.233 0.000 1.014 102 S CB -0.333 62.712 63.200 -0.258 0.000 0.836 102 S HN -0.109 7.935 8.310 -0.343 0.060 0.466 103 Q N -0.205 119.543 119.800 -0.087 0.000 2.020 103 Q HA -0.209 4.104 4.340 -0.046 0.000 0.198 103 Q C 2.339 178.306 176.000 -0.055 0.000 0.974 103 Q CA 2.234 58.006 55.803 -0.051 0.000 0.829 103 Q CB -0.291 28.435 28.738 -0.020 0.000 0.894 103 Q HN -0.429 7.688 8.270 -0.090 0.099 0.433 104 M N -2.299 117.264 119.600 -0.062 0.000 2.132 104 M HA -0.287 4.161 4.480 -0.053 0.000 0.263 104 M C 1.943 178.204 176.300 -0.066 0.000 1.065 104 M CA 2.945 58.209 55.300 -0.061 0.000 1.122 104 M CB 0.507 33.068 32.600 -0.064 0.000 1.365 104 M HN -0.207 8.043 8.290 -0.066 0.000 0.411 105 L N -5.017 116.160 121.223 -0.077 0.000 2.156 105 L HA -0.111 4.189 4.340 -0.066 0.000 0.208 105 L C 0.515 177.349 176.870 -0.061 0.000 1.095 105 L CA 0.652 55.450 54.840 -0.071 0.000 0.770 105 L CB 0.196 42.207 42.059 -0.080 0.000 0.914 105 L HN -0.061 8.116 8.230 -0.089 0.000 0.439 106 R N -2.024 118.438 120.500 -0.064 0.000 3.301 106 R HA -0.401 4.036 4.340 -0.056 -0.131 0.249 106 R C -0.880 175.393 176.300 -0.046 0.000 0.964 106 R CA 1.181 57.250 56.100 -0.052 0.000 0.653 106 R CB -2.210 28.065 30.300 -0.041 0.000 1.043 106 R HN -0.511 7.607 8.270 -0.074 0.107 0.454 107 K N -4.515 115.852 120.400 -0.055 0.000 2.367 107 K HA 0.247 4.549 4.320 -0.030 0.000 0.272 107 K C -1.308 175.260 176.600 -0.053 0.000 1.046 107 K CA -2.044 54.218 56.287 -0.042 0.000 0.895 107 K CB 2.734 35.213 32.500 -0.035 0.000 1.512 107 K HN -0.571 7.634 8.250 -0.075 0.000 0.433 108 N N 0.554 119.238 118.700 -0.027 0.000 2.421 108 N HA -0.126 4.598 4.740 -0.026 0.000 0.201 108 N C -0.987 174.513 175.510 -0.016 0.000 1.198 108 N CA 0.214 53.256 53.050 -0.013 0.000 0.838 108 N CB 0.425 38.925 38.487 0.023 0.000 1.011 108 N HN -0.035 8.527 8.380 -0.014 -0.189 0.463 109 V N -8.049 111.830 119.914 -0.058 0.000 4.766 109 V HA -0.367 3.739 4.120 -0.023 0.000 0.260 109 V C -1.491 174.680 176.094 0.127 0.000 0.542 109 V CA 0.456 62.744 62.300 -0.020 0.000 0.766 109 V CB -1.616 30.073 31.823 -0.223 0.000 0.697 109 V HN -0.348 7.673 8.190 -0.073 0.125 1.171 110 E N -2.375 117.871 120.200 0.077 0.000 2.376 110 E HA -0.066 4.352 4.350 0.114 0.000 0.254 110 E C 0.640 177.269 176.600 0.048 0.000 1.213 110 E CA -0.858 55.589 56.400 0.078 0.000 0.945 110 E CB 0.766 30.500 29.700 0.056 0.000 1.057 110 E HN -0.709 7.655 8.360 0.038 0.018 0.479 111 K N 1.701 122.122 120.400 0.035 0.000 2.020 111 K HA -0.460 3.864 4.320 0.007 0.000 0.212 111 K C 1.976 178.584 176.600 0.013 0.000 1.050 111 K CA 4.617 60.915 56.287 0.018 0.000 0.929 111 K CB -0.239 32.274 32.500 0.022 0.000 0.714 111 K HN 0.625 8.901 8.250 0.044 0.000 0.443 112 R N -1.707 118.800 120.500 0.012 0.000 2.092 112 R HA -0.271 4.071 4.340 0.003 0.000 0.231 112 R C 1.521 177.818 176.300 -0.004 0.000 1.119 112 R CA 2.686 58.788 56.100 0.004 0.000 0.970 112 R CB -1.231 29.072 30.300 0.004 0.000 0.864 112 R HN 0.303 8.584 8.270 0.017 0.000 0.440 113 A N -1.991 120.827 122.820 -0.002 0.000 1.933 113 A HA -0.246 4.061 4.320 -0.022 0.000 0.218 113 A C 2.042 179.611 177.584 -0.024 0.000 1.175 113 A CA 2.781 54.809 52.037 -0.015 0.000 0.628 113 A CB -0.784 18.208 19.000 -0.013 0.000 0.814 113 A HN -0.618 7.459 8.150 0.007 0.077 0.444 114 L N -2.284 118.934 121.223 -0.008 0.000 2.027 114 L HA -0.282 4.038 4.340 -0.034 0.000 0.206 114 L C 2.474 179.321 176.870 -0.038 0.000 1.074 114 L CA 3.255 58.085 54.840 -0.017 0.000 0.745 114 L CB -0.026 42.042 42.059 0.016 0.000 0.898 114 L HN -0.176 8.059 8.230 0.008 0.000 0.433 115 L N -0.179 121.033 121.223 -0.018 0.000 2.079 115 L HA -0.365 3.969 4.340 -0.008 0.000 0.210 115 L C 2.045 178.889 176.870 -0.043 0.000 1.081 115 L CA 3.272 58.102 54.840 -0.017 0.000 0.752 115 L CB -0.449 41.611 42.059 0.001 0.000 0.896 115 L HN 0.100 8.326 8.230 -0.005 0.000 0.433 116 E N -2.934 117.240 120.200 -0.045 0.000 2.338 116 E HA -0.189 4.133 4.350 -0.046 0.000 0.197 116 E C 0.926 177.475 176.600 -0.085 0.000 1.007 116 E CA 1.871 58.239 56.400 -0.053 0.000 0.849 116 E CB -0.175 29.500 29.700 -0.041 0.000 0.774 116 E HN 0.173 8.509 8.360 -0.033 0.004 0.506 117 N N -2.467 116.164 118.700 -0.116 0.000 2.305 117 N HA 0.258 4.907 4.740 -0.151 0.000 0.248 117 N C -0.236 175.111 175.510 -0.272 0.000 1.290 117 N CA -0.376 52.579 53.050 -0.158 0.000 0.873 117 N CB 1.691 40.106 38.487 -0.120 0.000 1.261 117 N HN -0.249 7.886 8.380 -0.102 0.185 0.504 118 M N -0.592 118.803 119.600 -0.342 0.000 2.103 118 M HA -0.538 3.617 4.480 -0.542 0.000 0.255 118 M C 1.430 176.962 176.300 -1.280 0.000 1.074 118 M CA 5.350 60.242 55.300 -0.680 0.000 1.090 118 M CB -0.411 31.885 32.600 -0.507 0.000 1.325 118 M HN -0.904 7.248 8.290 -0.229 0.000 0.403 119 E N -0.735 118.969 120.200 -0.826 0.000 2.077 119 E HA -0.314 3.547 4.350 -0.815 0.000 0.193 119 E C 2.166 178.563 176.600 -0.338 0.000 0.989 119 E CA 2.758 58.806 56.400 -0.587 0.000 0.800 119 E CB -0.711 28.855 29.700 -0.222 0.000 0.746 119 E HN 0.204 8.253 8.360 -0.519 0.000 0.452 120 G N -0.356 108.285 108.800 -0.265 0.000 2.418 120 G HA2 -0.277 3.624 3.960 -0.098 0.000 0.217 120 G HA3 -0.277 3.598 3.960 -0.141 0.000 0.217 120 G C 1.206 176.010 174.900 -0.160 0.000 1.158 120 G CA 1.907 46.913 45.100 -0.157 0.000 0.771 120 G HN -0.443 7.586 8.290 -0.289 0.087 0.545 121 L N 2.294 123.364 121.223 -0.255 0.000 1.989 121 L HA -0.324 3.916 4.340 -0.167 0.000 0.211 121 L C 1.619 178.375 176.870 -0.190 0.000 1.071 121 L CA 2.989 57.679 54.840 -0.250 0.000 0.749 121 L CB -0.446 41.417 42.059 -0.328 0.000 0.890 121 L HN 0.056 8.085 8.230 -0.335 0.000 0.431 122 F N -2.202 117.591 119.950 -0.262 0.000 2.095 122 F HA -0.352 4.005 4.527 -0.282 0.000 0.298 122 F C 2.616 178.391 175.800 -0.041 0.000 1.104 122 F CA 2.281 60.186 58.000 -0.158 0.000 1.232 122 F CB -1.496 37.504 39.000 -0.001 0.000 0.987 122 F HN 0.037 8.042 8.300 -0.492 0.000 0.475 123 L N -2.479 118.832 121.223 0.146 0.000 2.141 123 L HA -0.385 4.034 4.340 0.132 0.000 0.209 123 L C 1.524 178.435 176.870 0.068 0.000 1.094 123 L CA 2.378 57.278 54.840 0.101 0.000 0.763 123 L CB -0.606 41.489 42.059 0.060 0.000 0.908 123 L HN 0.052 8.333 8.230 0.085 0.000 0.437 124 A N -1.432 121.407 122.820 0.032 0.000 1.873 124 A HA -0.324 4.017 4.320 0.035 0.000 0.215 124 A C 1.869 179.490 177.584 0.062 0.000 1.186 124 A CA 2.905 54.960 52.037 0.030 0.000 0.616 124 A CB -0.313 18.685 19.000 -0.002 0.000 0.823 124 A HN -0.159 7.905 8.150 -0.001 0.086 0.442 125 V N -1.267 118.694 119.914 0.078 0.000 2.332 125 V HA -0.596 3.614 4.120 0.151 0.000 0.248 125 V C 1.369 177.562 176.094 0.166 0.000 1.055 125 V CA 4.798 67.191 62.300 0.155 0.000 1.038 125 V CB -0.157 31.803 31.823 0.228 0.000 0.651 125 V HN 0.017 8.229 8.190 0.036 0.000 0.450 126 D N -3.690 116.803 120.400 0.154 0.000 2.384 126 D HA -0.222 4.509 4.640 0.153 0.000 0.222 126 D C 0.563 176.918 176.300 0.091 0.000 0.976 126 D CA 2.229 56.309 54.000 0.133 0.000 0.915 126 D CB 0.138 41.016 40.800 0.131 0.000 0.896 126 D HN -0.328 8.135 8.370 0.154 0.000 0.523 127 E N -3.021 117.225 120.200 0.077 0.000 2.391 127 E HA 0.031 4.411 4.350 0.050 0.000 0.206 127 E C 1.203 177.832 176.600 0.048 0.000 0.851 127 E CA 0.235 56.668 56.400 0.055 0.000 1.059 127 E CB 1.337 31.067 29.700 0.050 0.000 1.065 127 E HN -0.334 7.874 8.360 0.084 0.202 0.512 128 I N -2.063 118.542 120.570 0.058 0.000 2.252 128 I HA -0.280 4.063 4.170 0.041 -0.148 0.245 128 I C 0.059 176.196 176.117 0.034 0.000 1.102 128 I CA 3.938 65.269 61.300 0.052 0.000 1.385 128 I CB 1.003 39.047 38.000 0.072 0.000 1.064 128 I HN 0.038 8.291 8.210 0.071 0.000 0.414 129 V N -8.281 111.649 119.914 0.026 0.000 3.159 129 V HA 0.645 4.941 4.120 -0.045 -0.203 0.308 129 V C -2.458 173.604 176.094 -0.052 0.000 1.190 129 V CA -3.023 59.248 62.300 -0.048 0.000 1.037 129 V CB 3.791 35.532 31.823 -0.137 0.000 1.060 129 V HN -0.406 7.819 8.190 0.059 0.000 0.437 130 D N 0.753 121.090 120.400 -0.105 0.000 2.970 130 D HA 0.321 4.953 4.640 -0.013 0.000 0.230 130 D C 0.335 176.571 176.300 -0.107 0.000 1.276 130 D CA -0.597 53.368 54.000 -0.058 0.000 0.910 130 D CB 2.984 43.786 40.800 0.003 0.000 1.590 130 D HN 0.533 8.823 8.370 -0.133 0.000 0.551 131 G N 5.508 114.263 108.800 -0.075 0.000 2.283 131 G HA2 -0.408 3.605 3.960 0.089 0.000 0.280 131 G HA3 -0.408 3.585 3.960 0.056 0.000 0.280 131 G C 0.005 174.818 174.900 -0.147 0.000 1.029 131 G CA 0.598 45.689 45.100 -0.016 0.000 0.840 131 G HN 0.518 8.818 8.290 0.016 0.000 0.505 132 G N -3.583 104.818 108.800 -0.665 0.000 2.148 132 G HA2 -0.336 2.972 3.960 -1.166 0.000 0.254 132 G HA3 -0.336 3.461 3.960 -0.311 -0.024 0.254 132 G C -1.445 173.388 174.900 -0.112 0.000 0.981 132 G CA 0.106 44.864 45.100 -0.571 0.000 0.670 132 G HN -0.038 7.539 8.290 -1.156 0.020 0.528 133 V N 0.983 120.840 119.914 -0.095 0.000 2.555 133 V HA 0.607 4.755 4.120 0.047 0.000 0.302 133 V C 0.159 176.231 176.094 -0.036 0.000 1.038 133 V CA -2.315 59.985 62.300 -0.001 0.000 0.887 133 V CB 2.814 34.659 31.823 0.037 0.000 0.991 133 V HN -0.282 7.637 8.190 -0.165 0.172 0.434 134 I N 2.953 123.525 120.570 0.002 0.000 2.775 134 I HA -0.228 4.062 4.170 -0.004 -0.122 0.290 134 I C -1.166 174.954 176.117 0.007 0.000 1.203 134 I CA 1.831 63.136 61.300 0.008 0.000 1.433 134 I CB -0.017 38.001 38.000 0.030 0.000 1.354 134 I HN 0.103 8.331 8.210 0.031 0.000 0.579 135 L N 4.344 125.571 121.223 0.007 0.000 2.758 135 L HA 0.390 4.736 4.340 0.010 0.000 0.234 135 L C -0.921 175.957 176.870 0.015 0.000 1.049 135 L CA -0.088 54.758 54.840 0.010 0.000 0.908 135 L CB 2.060 44.125 42.059 0.010 0.000 1.362 135 L HN 0.767 8.899 8.230 0.008 0.103 0.499 136 E N -1.980 118.231 120.200 0.018 0.000 2.390 136 E HA 0.255 4.612 4.350 0.011 0.000 0.277 136 E C -1.715 174.895 176.600 0.018 0.000 0.939 136 E CA -0.575 55.834 56.400 0.015 0.000 0.769 136 E CB 3.311 33.020 29.700 0.015 0.000 1.251 136 E HN -0.493 7.773 8.360 0.020 0.106 0.450 137 S N 1.640 117.347 115.700 0.012 0.000 3.031 137 S HA 0.166 4.648 4.470 0.020 0.000 0.253 137 S C -1.656 172.948 174.600 0.006 0.000 0.996 137 S CA -0.248 57.960 58.200 0.013 0.000 1.098 137 S CB 1.277 64.486 63.200 0.014 0.000 1.042 137 S HN 0.566 8.879 8.310 0.006 0.000 0.593 138 D N 2.216 122.616 120.400 0.000 0.000 2.549 138 D HA 0.395 5.031 4.640 -0.007 0.000 0.251 138 D C -1.674 174.623 176.300 -0.005 0.000 1.153 138 D CA -3.343 50.651 54.000 -0.010 0.000 0.861 138 D CB 2.691 43.474 40.800 -0.029 0.000 1.207 138 D HN -0.400 7.972 8.370 0.002 0.000 0.543 139 P HA -0.005 4.426 4.420 0.018 0.000 0.217 139 P C 1.003 178.313 177.300 0.017 0.000 1.154 139 P CA 1.999 65.107 63.100 0.013 0.000 0.841 139 P CB 1.099 32.808 31.700 0.015 0.000 0.788 140 Q N -1.995 117.811 119.800 0.011 0.000 2.230 140 Q HA -0.308 4.085 4.340 0.089 0.000 0.202 140 Q C 2.404 178.417 176.000 0.022 0.000 0.963 140 Q CA 2.696 58.529 55.803 0.049 0.000 0.866 140 Q CB -1.899 26.870 28.738 0.052 0.000 0.931 140 Q HN -0.259 8.076 8.270 -0.003 -0.067 0.452 141 Q N 1.156 120.905 119.800 -0.084 0.000 2.046 141 Q HA -0.212 3.951 4.340 -0.294 0.000 0.200 141 Q C 2.202 178.206 176.000 0.007 0.000 0.975 141 Q CA 2.558 58.288 55.803 -0.122 0.000 0.836 141 Q CB -0.457 28.216 28.738 -0.108 0.000 0.896 141 Q HN 0.123 8.685 8.270 -0.070 -0.334 0.428 142 V N 0.320 120.247 119.914 0.021 0.000 2.282 142 V HA -0.509 3.634 4.120 0.039 0.000 0.249 142 V C 2.038 178.170 176.094 0.063 0.000 1.057 142 V CA 4.395 66.719 62.300 0.040 0.000 1.032 142 V CB -0.662 31.180 31.823 0.032 0.000 0.645 142 V HN -0.224 7.970 8.190 0.006 0.000 0.447 143 V N -0.019 119.942 119.914 0.079 0.000 2.343 143 V HA -0.455 3.690 4.120 0.041 0.000 0.247 143 V C 2.025 178.192 176.094 0.121 0.000 1.051 143 V CA 4.459 66.809 62.300 0.083 0.000 1.036 143 V CB -0.715 31.157 31.823 0.080 0.000 0.654 143 V HN 0.228 8.460 8.190 0.069 0.000 0.451 144 H N -0.208 118.858 119.070 -0.006 0.000 2.319 144 H HA -0.316 4.236 4.556 -0.006 0.000 0.299 144 H C 2.718 178.046 175.328 -0.000 0.000 1.092 144 H CA 4.058 60.104 56.048 -0.004 0.000 1.302 144 H CB -0.498 29.263 29.762 -0.001 0.000 1.373 144 H HN 0.014 8.330 8.280 0.358 0.179 0.497 145 R N -0.758 119.822 120.500 0.135 0.000 2.075 145 R HA -0.335 4.049 4.340 0.073 0.000 0.232 145 R C 2.571 178.901 176.300 0.050 0.000 1.126 145 R CA 3.555 59.701 56.100 0.076 0.000 0.963 145 R CB -0.157 30.179 30.300 0.060 0.000 0.858 145 R HN -0.127 8.227 8.270 0.140 0.000 0.435 146 V N 0.796 120.736 119.914 0.043 0.000 2.343 146 V HA -0.452 3.684 4.120 0.027 0.000 0.247 146 V C 1.674 177.772 176.094 0.007 0.000 1.051 146 V CA 3.378 65.692 62.300 0.022 0.000 1.036 146 V CB -0.156 31.674 31.823 0.011 0.000 0.654 146 V HN -0.039 8.183 8.190 0.054 0.000 0.451 147 A N -1.286 121.532 122.820 -0.003 0.000 1.930 147 A HA -0.251 4.051 4.320 -0.031 0.000 0.217 147 A C 1.459 179.031 177.584 -0.020 0.000 1.175 147 A CA 2.817 54.837 52.037 -0.028 0.000 0.627 147 A CB 0.109 19.070 19.000 -0.066 0.000 0.815 147 A HN 0.047 8.203 8.150 0.009 0.000 0.443 148 L N -3.015 118.207 121.223 -0.003 0.000 2.240 148 L HA -0.206 4.130 4.340 -0.006 0.000 0.211 148 L C 1.552 178.428 176.870 0.011 0.000 1.106 148 L CA 0.997 55.840 54.840 0.005 0.000 0.793 148 L CB 0.269 42.342 42.059 0.024 0.000 0.927 148 L HN 0.010 8.246 8.230 0.011 0.000 0.446 149 R N 0.000 120.510 120.500 0.016 0.000 2.786 149 R HA 0.000 4.354 4.340 0.023 0.000 0.208 149 R CA 0.000 56.112 56.100 0.019 0.000 0.921 149 R CB 0.000 30.316 30.300 0.026 0.000 0.687 149 R HN 0.000 8.281 8.270 0.019 0.000 0.535