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 1ix5_1_A DATA FIRST_RESID 4 DATA SEQUENCE MVDKGVKIKV DYIGKLESGD VFDTSIEEVA KEAGIYAPDR EYEPLEFVVG DATA SEQUENCE EGQLIQGFEE AVLDMEVGDE KTVKIPAEKA YGNRNEMLIQ KIPRDAFKEA DATA SEQUENCE DFEPEEGMVI LAEGIPATIT EVTDNEVTLD FNHELAGKDL VFTIKIIEVV DATA SEQUENCE E 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 4 M HA 0.000 4.469 4.480 -0.019 0.000 0.227 4 M C 0.000 176.279 176.300 -0.035 0.000 1.140 4 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 4 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 5 V N 2.439 122.332 119.914 -0.035 0.000 3.181 5 V HA 0.291 4.378 4.120 -0.055 0.000 0.308 5 V C -2.773 173.305 176.094 -0.026 0.000 1.214 5 V CA -2.350 59.921 62.300 -0.048 0.000 1.053 5 V CB 4.320 36.091 31.823 -0.088 0.000 1.069 5 V HN -0.087 8.088 8.190 -0.025 0.000 0.441 6 D N -0.241 120.145 120.400 -0.024 0.000 2.643 6 D HA 0.228 4.869 4.640 0.001 0.000 0.283 6 D C -1.366 174.936 176.300 0.002 0.000 1.242 6 D CA -0.680 53.316 54.000 -0.007 0.000 0.863 6 D CB 3.884 44.678 40.800 -0.010 0.000 1.382 6 D HN -0.102 8.244 8.370 -0.040 0.000 0.444 7 K N 0.254 120.661 120.400 0.011 0.000 1.981 7 K HA -0.305 4.171 4.320 0.034 -0.136 0.220 7 K C -0.122 176.483 176.600 0.008 0.000 1.176 7 K CA 2.007 58.305 56.287 0.018 0.000 1.181 7 K CB -1.280 31.229 32.500 0.016 0.000 1.218 7 K HN 0.397 8.652 8.250 0.009 0.000 0.260 8 G N 0.726 109.527 108.800 0.002 0.000 3.216 8 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.221 8 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.221 8 G C -1.720 173.166 174.900 -0.023 0.000 0.949 8 G CA -0.030 45.066 45.100 -0.007 0.000 0.952 8 G HN 0.415 8.711 8.290 0.002 -0.004 0.657 9 V N -0.646 119.243 119.914 -0.042 0.000 2.588 9 V HA 0.239 4.323 4.120 -0.059 0.000 0.304 9 V C -1.776 174.237 176.094 -0.136 0.000 1.042 9 V CA -2.122 60.135 62.300 -0.073 0.000 0.877 9 V CB 1.968 33.749 31.823 -0.070 0.000 0.996 9 V HN -0.080 8.090 8.190 -0.034 0.000 0.425 10 K N 6.677 126.993 120.400 -0.139 0.000 2.098 10 K HA 0.860 5.174 4.320 -0.282 -0.162 0.261 10 K C -0.584 175.859 176.600 -0.261 0.000 0.987 10 K CA -1.184 54.980 56.287 -0.205 0.000 0.916 10 K CB 2.349 34.784 32.500 -0.108 0.000 1.039 10 K HN 0.109 8.217 8.250 -0.096 0.084 0.455 11 I N -0.927 119.405 120.570 -0.398 0.000 2.649 11 I HA 0.283 4.438 4.170 -0.167 -0.085 0.289 11 I C -2.310 173.708 176.117 -0.165 0.000 1.222 11 I CA -1.031 60.088 61.300 -0.301 0.000 1.046 11 I CB 3.295 41.062 38.000 -0.388 0.000 1.272 11 I HN 0.469 8.369 8.210 -0.517 0.000 0.425 12 K N 6.493 126.881 120.400 -0.020 0.000 2.127 12 K HA 0.174 4.695 4.320 0.115 -0.132 0.261 12 K C -0.943 175.745 176.600 0.147 0.000 1.129 12 K CA -0.199 56.136 56.287 0.078 0.000 0.993 12 K CB -1.033 31.501 32.500 0.056 0.000 1.410 12 K HN 0.379 8.611 8.250 -0.030 0.000 0.380 13 V N 0.489 120.575 119.914 0.287 0.000 2.769 13 V HA 0.626 5.008 4.120 0.230 -0.124 0.312 13 V C -2.081 174.223 176.094 0.350 0.000 1.058 13 V CA -3.381 59.124 62.300 0.341 0.000 0.952 13 V CB 3.540 35.672 31.823 0.514 0.000 1.019 13 V HN -0.396 8.025 8.190 0.386 0.000 0.445 14 D N 4.061 124.620 120.400 0.266 0.000 2.464 14 D HA 0.336 5.088 4.640 0.186 0.000 0.243 14 D C -1.509 174.914 176.300 0.204 0.000 1.104 14 D CA -0.773 53.339 54.000 0.187 0.000 0.883 14 D CB 0.408 41.263 40.800 0.093 0.000 1.050 14 D HN -0.305 8.202 8.370 0.229 0.000 0.524 15 Y N -0.455 119.960 120.300 0.192 0.000 2.335 15 Y HA 0.204 5.101 4.550 0.212 -0.220 0.323 15 Y C -1.209 174.735 175.900 0.074 0.000 1.224 15 Y CA -1.858 56.373 58.100 0.218 0.000 1.241 15 Y CB 2.176 40.899 38.460 0.438 0.000 1.235 15 Y HN -0.407 8.134 8.280 0.435 0.000 0.492 16 I N -0.269 120.309 120.570 0.014 0.000 2.778 16 I HA 0.322 4.348 4.170 -0.480 -0.143 0.285 16 I C 0.011 176.088 176.117 -0.067 0.000 1.236 16 I CA -1.626 59.554 61.300 -0.200 0.000 1.089 16 I CB -0.517 37.417 38.000 -0.110 0.000 1.601 16 I HN 0.139 8.453 8.210 0.277 0.062 0.573 17 G N 3.193 111.955 108.800 -0.064 0.000 2.272 17 G HA2 -0.212 3.736 3.960 -0.224 0.000 0.247 17 G HA3 -0.212 3.777 3.960 0.048 0.000 0.247 17 G C -1.616 173.314 174.900 0.049 0.000 1.272 17 G CA 0.589 45.657 45.100 -0.054 0.000 0.921 17 G HN -0.085 7.936 8.290 -0.448 0.000 0.495 18 K N 3.709 124.144 120.400 0.058 0.000 2.246 18 K HA 0.664 5.183 4.320 0.164 -0.101 0.239 18 K C -0.351 176.280 176.600 0.053 0.000 1.089 18 K CA -1.609 54.738 56.287 0.099 0.000 0.892 18 K CB 4.229 36.745 32.500 0.025 0.000 1.334 18 K HN -0.818 7.267 8.250 -0.066 0.125 0.507 19 L N -1.935 119.295 121.223 0.011 0.000 2.313 19 L HA 0.271 4.549 4.340 -0.103 0.000 0.268 19 L C 0.911 177.761 176.870 -0.033 0.000 1.010 19 L CA -1.386 53.424 54.840 -0.049 0.000 0.814 19 L CB 2.401 44.428 42.059 -0.053 0.000 1.304 19 L HN -0.489 7.782 8.230 0.023 -0.027 0.441 20 E N 1.206 121.380 120.200 -0.043 0.000 2.501 20 E HA -0.318 4.025 4.350 -0.012 0.000 0.203 20 E C -0.505 176.086 176.600 -0.015 0.000 1.072 20 E CA 2.584 58.970 56.400 -0.023 0.000 0.885 20 E CB -0.433 29.251 29.700 -0.027 0.000 0.813 20 E HN 0.841 9.162 8.360 -0.066 0.000 0.556 21 S N -5.606 110.084 115.700 -0.017 0.000 2.559 21 S HA 0.058 4.523 4.470 -0.008 0.000 0.226 21 S C 0.455 175.052 174.600 -0.005 0.000 1.000 21 S CA -0.069 58.125 58.200 -0.011 0.000 0.948 21 S CB 1.320 64.511 63.200 -0.015 0.000 0.870 21 S HN -0.609 7.532 8.310 -0.022 0.156 0.497 22 G N 2.797 111.596 108.800 -0.002 0.000 2.142 22 G HA2 -0.393 3.572 3.960 0.007 0.000 0.225 22 G HA3 -0.393 3.569 3.960 0.003 0.000 0.225 22 G C -1.652 173.250 174.900 0.003 0.000 1.015 22 G CA 0.110 45.212 45.100 0.003 0.000 0.716 22 G HN 0.513 8.598 8.290 -0.005 0.203 0.508 23 D N 0.439 120.843 120.400 0.007 0.000 2.317 23 D HA 0.144 4.786 4.640 0.004 0.000 0.234 23 D C -0.385 175.938 176.300 0.038 0.000 1.112 23 D CA -0.941 53.067 54.000 0.013 0.000 0.840 23 D CB 1.192 41.999 40.800 0.011 0.000 1.078 23 D HN -0.567 7.849 8.370 0.004 -0.043 0.486 24 V N 4.600 124.517 119.914 0.005 0.000 2.425 24 V HA -0.317 3.942 4.120 -0.017 -0.150 0.276 24 V C 0.262 176.354 176.094 -0.003 0.000 1.017 24 V CA 1.379 63.660 62.300 -0.031 0.000 1.062 24 V CB -0.379 31.381 31.823 -0.105 0.000 0.997 24 V HN 0.553 8.735 8.190 -0.012 0.000 0.476 25 F N 7.132 127.015 119.950 -0.112 0.000 2.559 25 F HA 0.283 4.767 4.527 -0.072 0.000 0.286 25 F C -0.786 174.962 175.800 -0.087 0.000 1.108 25 F CA -0.138 57.810 58.000 -0.086 0.000 1.436 25 F CB 1.681 40.636 39.000 -0.075 0.000 1.130 25 F HN 0.431 8.852 8.300 0.201 0.000 0.584 26 D N 0.776 120.378 120.400 -1.330 0.000 2.964 26 D HA 0.193 4.395 4.640 -0.731 0.000 0.234 26 D C -2.497 173.257 176.300 -0.910 0.000 1.223 26 D CA -0.294 53.003 54.000 -1.172 0.000 0.889 26 D CB 3.006 42.835 40.800 -1.619 0.000 1.609 26 D HN -0.382 7.325 8.370 -1.104 0.000 0.523 27 T N 1.570 115.668 114.554 -0.759 0.000 3.041 27 T HA 0.375 4.519 4.350 -0.823 -0.288 0.321 27 T C -1.155 173.228 174.700 -0.529 0.000 1.184 27 T CA -2.025 59.654 62.100 -0.701 0.000 1.050 27 T CB 1.868 70.395 68.868 -0.568 0.000 1.159 27 T HN -0.069 7.781 8.240 -0.650 0.000 0.469 28 S N 5.160 120.647 115.700 -0.355 0.000 2.446 28 S HA 0.028 4.528 4.470 0.049 0.000 0.225 28 S C 0.093 174.690 174.600 -0.005 0.000 1.016 28 S CA 2.295 60.449 58.200 -0.077 0.000 0.943 28 S CB 0.983 64.178 63.200 -0.008 0.000 0.786 28 S HN 0.045 8.095 8.310 -0.433 0.000 0.508 29 I N 2.536 123.050 120.570 -0.093 0.000 2.347 29 I HA -0.198 3.987 4.170 0.025 0.000 0.294 29 I C -0.405 175.672 176.117 -0.066 0.000 1.090 29 I CA 0.642 61.919 61.300 -0.039 0.000 1.314 29 I CB -0.419 37.554 38.000 -0.045 0.000 1.423 29 I HN -0.832 7.252 8.210 -0.171 0.024 0.503 30 E N 8.934 129.186 120.200 0.086 0.000 2.130 30 E HA -0.543 3.975 4.350 0.279 0.000 0.196 30 E C 1.387 178.021 176.600 0.057 0.000 0.998 30 E CA 4.170 60.681 56.400 0.186 0.000 0.806 30 E CB 0.051 29.910 29.700 0.265 0.000 0.738 30 E HN -0.239 8.201 8.360 0.133 0.000 0.459 31 E N -1.086 119.123 120.200 0.015 0.000 2.026 31 E HA -0.308 4.037 4.350 -0.008 0.000 0.206 31 E C 2.692 179.267 176.600 -0.041 0.000 1.028 31 E CA 3.544 59.937 56.400 -0.012 0.000 0.845 31 E CB -0.528 29.164 29.700 -0.013 0.000 0.772 31 E HN 0.168 8.529 8.360 0.023 0.013 0.462 32 V N -0.306 119.564 119.914 -0.075 0.000 2.370 32 V HA -0.464 3.615 4.120 -0.069 0.000 0.252 32 V C 1.968 177.986 176.094 -0.128 0.000 1.068 32 V CA 3.095 65.335 62.300 -0.101 0.000 1.061 32 V CB -0.810 30.933 31.823 -0.133 0.000 0.656 32 V HN -0.499 7.648 8.190 -0.071 0.000 0.455 33 A N -1.531 121.173 122.820 -0.194 0.000 1.903 33 A HA -0.411 3.724 4.320 -0.308 0.000 0.219 33 A C 2.339 179.919 177.584 -0.007 0.000 1.191 33 A CA 3.475 55.391 52.037 -0.202 0.000 0.638 33 A CB -0.920 17.936 19.000 -0.240 0.000 0.823 33 A HN -0.261 7.662 8.150 -0.221 0.094 0.451 34 K N -3.380 117.045 120.400 0.042 0.000 2.148 34 K HA -0.243 4.151 4.320 0.124 0.000 0.204 34 K C 1.775 178.382 176.600 0.011 0.000 1.050 34 K CA 2.723 59.041 56.287 0.051 0.000 0.942 34 K CB -0.081 32.413 32.500 -0.010 0.000 0.724 34 K HN -0.144 8.025 8.250 0.023 0.095 0.446 35 E N -2.546 117.643 120.200 -0.018 0.000 2.418 35 E HA -0.175 4.167 4.350 -0.015 0.000 0.197 35 E C -0.242 176.344 176.600 -0.023 0.000 1.026 35 E CA 1.291 57.678 56.400 -0.022 0.000 0.862 35 E CB -0.055 29.626 29.700 -0.031 0.000 0.799 35 E HN -0.623 7.580 8.360 -0.031 0.138 0.518 36 A N -2.593 120.208 122.820 -0.030 0.000 2.419 36 A HA 0.161 4.467 4.320 -0.024 0.000 0.233 36 A C -0.028 177.552 177.584 -0.007 0.000 1.217 36 A CA -0.348 51.670 52.037 -0.032 0.000 0.944 36 A CB 2.022 20.979 19.000 -0.071 0.000 1.025 36 A HN -0.623 7.309 8.150 -0.034 0.198 0.524 37 G N -0.885 107.928 108.800 0.021 0.000 2.289 37 G HA2 -0.265 3.751 3.960 0.094 0.000 0.280 37 G HA3 -0.265 3.719 3.960 0.040 0.000 0.280 37 G C -0.056 174.877 174.900 0.054 0.000 1.089 37 G CA 0.512 45.645 45.100 0.055 0.000 0.939 37 G HN -0.241 7.922 8.290 0.023 0.141 0.499 38 I N -8.853 111.754 120.570 0.061 0.000 4.453 38 I HA 0.271 4.466 4.170 0.041 0.000 0.342 38 I C -0.097 176.122 176.117 0.170 0.000 1.341 38 I CA -1.767 59.564 61.300 0.052 0.000 1.217 38 I CB 0.554 38.539 38.000 -0.025 0.000 1.545 38 I HN 0.141 8.261 8.210 0.069 0.131 0.557 39 Y N 2.439 122.821 120.300 0.137 0.000 2.425 39 Y HA -0.461 4.336 4.550 0.410 0.000 0.285 39 Y C -0.801 175.278 175.900 0.299 0.000 1.170 39 Y CA 2.259 60.525 58.100 0.277 0.000 1.304 39 Y CB -0.753 37.780 38.460 0.122 0.000 0.972 39 Y HN -0.841 7.618 8.280 0.299 0.000 0.558 40 A N -3.022 119.520 122.820 -0.463 0.000 4.772 40 A HA -0.197 3.920 4.320 -0.339 0.000 0.553 40 A C -2.318 174.591 177.584 -1.124 0.000 1.107 40 A CA -0.095 51.596 52.037 -0.576 0.000 0.419 40 A CB -2.166 16.600 19.000 -0.389 0.000 3.151 40 A HN -0.445 7.506 8.150 -0.193 0.083 0.491 41 P HA -0.047 4.194 4.420 -0.298 0.000 0.203 41 P C -1.014 176.149 177.300 -0.228 0.000 1.211 41 P CA 1.591 64.484 63.100 -0.345 0.000 0.913 41 P CB 0.434 32.035 31.700 -0.165 0.000 0.745 42 D N -5.737 114.575 120.400 -0.148 0.000 2.407 42 D HA -0.119 4.540 4.640 0.031 0.000 0.208 42 D C -0.205 176.033 176.300 -0.103 0.000 1.083 42 D CA -0.501 53.465 54.000 -0.056 0.000 0.844 42 D CB -0.059 40.718 40.800 -0.037 0.000 0.967 42 D HN -0.054 8.220 8.370 -0.161 0.000 0.506 43 R N 0.545 120.914 120.500 -0.218 0.000 2.705 43 R HA -0.214 3.979 4.340 -0.245 0.000 0.264 43 R C -1.009 175.123 176.300 -0.279 0.000 0.988 43 R CA 1.082 56.996 56.100 -0.309 0.000 1.103 43 R CB 0.656 30.654 30.300 -0.503 0.000 0.950 43 R HN -0.334 7.739 8.270 -0.256 0.043 0.427 44 E N 3.326 123.351 120.200 -0.292 0.000 2.267 44 E HA 0.141 4.447 4.350 -0.074 0.000 0.248 44 E C -1.573 174.919 176.600 -0.181 0.000 0.899 44 E CA -1.233 55.072 56.400 -0.158 0.000 0.764 44 E CB 0.823 30.485 29.700 -0.064 0.000 1.227 44 E HN 0.185 8.361 8.360 -0.306 0.000 0.421 45 Y N 4.664 124.972 120.300 0.014 0.000 2.624 45 Y HA -0.103 4.431 4.550 -0.027 0.000 0.354 45 Y C -0.730 175.170 175.900 -0.000 0.000 1.051 45 Y CA 0.780 58.874 58.100 -0.010 0.000 1.377 45 Y CB -0.563 37.884 38.460 -0.022 0.000 1.168 45 Y HN 0.493 8.796 8.280 0.037 0.000 0.525 46 E N 4.260 124.538 120.200 0.131 0.000 2.303 46 E HA 0.345 4.751 4.350 0.094 0.000 0.254 46 E C -2.508 174.154 176.600 0.102 0.000 0.979 46 E CA -3.608 52.850 56.400 0.096 0.000 0.843 46 E CB 0.179 29.916 29.700 0.062 0.000 1.245 46 E HN -0.522 7.901 8.360 0.105 0.000 0.413 47 P HA -0.088 4.672 4.420 0.133 -0.261 0.276 47 P C -1.329 176.055 177.300 0.141 0.000 1.243 47 P CA -0.236 62.936 63.100 0.120 0.000 0.768 47 P CB 0.518 32.280 31.700 0.103 0.000 0.856 48 L N 5.023 126.365 121.223 0.198 0.000 2.283 48 L HA 0.282 4.722 4.340 0.167 0.000 0.287 48 L C -1.200 175.845 176.870 0.292 0.000 1.073 48 L CA -0.829 54.147 54.840 0.227 0.000 0.822 48 L CB 1.306 43.520 42.059 0.258 0.000 1.186 48 L HN -0.213 8.151 8.230 0.224 0.000 0.436 49 E N 6.623 126.936 120.200 0.188 0.000 1.941 49 E HA 0.258 4.833 4.350 0.092 -0.170 0.275 49 E C -0.586 176.101 176.600 0.145 0.000 1.113 49 E CA -1.794 54.677 56.400 0.118 0.000 0.878 49 E CB -1.037 28.691 29.700 0.045 0.000 1.070 49 E HN 0.263 8.708 8.360 0.141 0.000 0.399 50 F N 1.784 121.796 119.950 0.104 0.000 2.408 50 F HA 0.416 4.976 4.527 0.056 0.000 0.325 50 F C -2.088 173.761 175.800 0.082 0.000 1.082 50 F CA -1.632 56.421 58.000 0.089 0.000 1.032 50 F CB 1.995 41.066 39.000 0.117 0.000 1.259 50 F HN -0.204 8.215 8.300 0.197 0.000 0.503 51 V N 0.537 120.532 119.914 0.135 0.000 2.376 51 V HA 0.305 4.584 4.120 -0.154 -0.251 0.287 51 V C 0.128 176.318 176.094 0.159 0.000 1.015 51 V CA -0.712 61.598 62.300 0.017 0.000 0.834 51 V CB 1.558 33.389 31.823 0.014 0.000 1.001 51 V HN 0.041 8.393 8.190 0.271 0.000 0.428 52 V N 6.470 126.472 119.914 0.147 0.000 2.944 52 V HA -0.308 4.368 4.120 0.300 -0.377 0.265 52 V C -0.022 176.131 176.094 0.098 0.000 1.125 52 V CA 2.934 65.348 62.300 0.191 0.000 1.145 52 V CB -0.033 31.873 31.823 0.139 0.000 0.725 52 V HN -0.194 7.996 8.190 -0.001 0.000 0.510 53 G N -3.739 105.097 108.800 0.060 0.000 4.486 53 G HA2 0.147 4.128 3.960 0.034 0.000 0.306 53 G HA3 0.147 4.253 3.960 0.020 -0.133 0.306 53 G C -0.996 173.924 174.900 0.034 0.000 1.331 53 G CA -0.537 44.584 45.100 0.035 0.000 1.113 53 G HN -0.221 7.999 8.290 0.048 0.099 0.594 54 E N -0.422 119.808 120.200 0.050 0.000 2.642 54 E HA 0.012 4.377 4.350 0.025 0.000 0.206 54 E C 0.065 176.686 176.600 0.034 0.000 0.939 54 E CA -0.368 56.056 56.400 0.040 0.000 1.372 54 E CB 2.169 31.898 29.700 0.048 0.000 1.334 54 E HN -0.386 7.952 8.360 0.071 0.065 0.709 55 G N -0.068 108.757 108.800 0.041 0.000 2.166 55 G HA2 -0.439 3.529 3.960 0.013 0.000 0.260 55 G HA3 -0.439 3.519 3.960 -0.004 0.000 0.260 55 G C 0.016 174.915 174.900 -0.002 0.000 0.986 55 G CA 1.056 46.164 45.100 0.012 0.000 0.683 55 G HN -0.133 8.194 8.290 0.062 0.000 0.527 56 Q N -0.312 119.511 119.800 0.038 0.000 1.906 56 Q HA -0.341 4.004 4.340 0.007 0.000 0.221 56 Q C 0.374 176.334 176.000 -0.066 0.000 1.021 56 Q CA 2.813 58.630 55.803 0.023 0.000 0.880 56 Q CB 0.317 29.123 28.738 0.114 0.000 0.966 56 Q HN -0.062 8.191 8.270 0.078 0.063 0.418 57 L N -3.830 117.315 121.223 -0.129 0.000 2.468 57 L HA 0.027 4.167 4.340 -0.332 0.000 0.254 57 L C -0.446 176.271 176.870 -0.255 0.000 1.171 57 L CA -0.833 53.793 54.840 -0.356 0.000 0.809 57 L CB 0.547 42.068 42.059 -0.896 0.000 1.155 57 L HN -0.343 7.873 8.230 -0.024 0.000 0.473 58 I N -4.546 115.836 120.570 -0.314 0.000 2.775 58 I HA -0.174 3.900 4.170 -0.160 0.000 0.290 58 I C 1.119 177.152 176.117 -0.140 0.000 1.203 58 I CA -0.274 60.903 61.300 -0.205 0.000 1.433 58 I CB -0.414 37.473 38.000 -0.188 0.000 1.354 58 I HN -0.124 7.836 8.210 -0.416 0.000 0.579 59 Q N 8.889 128.642 119.800 -0.079 0.000 2.012 59 Q HA -0.475 3.857 4.340 -0.015 0.000 0.211 59 Q C 2.295 178.261 176.000 -0.057 0.000 1.009 59 Q CA 3.212 58.990 55.803 -0.041 0.000 0.866 59 Q CB -0.652 28.067 28.738 -0.031 0.000 0.945 59 Q HN 0.691 8.915 8.270 -0.076 0.000 0.414 60 G N -0.875 107.881 108.800 -0.074 0.000 2.766 60 G HA2 -0.425 3.500 3.960 -0.058 0.000 0.222 60 G HA3 -0.425 3.483 3.960 -0.086 0.000 0.222 60 G C 1.084 175.904 174.900 -0.135 0.000 1.225 60 G CA 2.136 47.184 45.100 -0.086 0.000 0.784 60 G HN -0.100 8.152 8.290 -0.063 0.000 0.631 61 F N 3.298 122.967 119.950 -0.468 0.000 2.126 61 F HA -0.405 3.848 4.527 -0.455 0.000 0.299 61 F C 1.390 176.956 175.800 -0.391 0.000 1.096 61 F CA 1.969 59.622 58.000 -0.578 0.000 1.255 61 F CB -0.208 38.141 39.000 -1.083 0.000 0.997 61 F HN -0.798 7.339 8.300 -0.272 0.000 0.479 62 E N -2.002 118.225 120.200 0.044 0.000 2.267 62 E HA -0.440 3.975 4.350 0.109 0.000 0.197 62 E C 2.803 179.375 176.600 -0.046 0.000 0.998 62 E CA 3.134 59.568 56.400 0.057 0.000 0.830 62 E CB -0.511 29.265 29.700 0.126 0.000 0.751 62 E HN 0.232 8.581 8.360 0.091 0.065 0.491 63 E N -1.036 119.102 120.200 -0.103 0.000 2.140 63 E HA -0.194 4.130 4.350 -0.044 0.000 0.191 63 E C 1.856 178.378 176.600 -0.129 0.000 0.973 63 E CA 2.062 58.413 56.400 -0.082 0.000 0.829 63 E CB 0.137 29.802 29.700 -0.059 0.000 0.781 63 E HN 0.289 8.397 8.360 -0.115 0.183 0.466 64 A N -0.642 122.049 122.820 -0.215 0.000 2.178 64 A HA -0.144 4.098 4.320 -0.129 0.000 0.218 64 A C 1.245 178.683 177.584 -0.242 0.000 1.157 64 A CA 2.647 54.554 52.037 -0.216 0.000 0.689 64 A CB -0.321 18.529 19.000 -0.250 0.000 0.787 64 A HN -0.099 7.810 8.150 -0.252 0.089 0.465 65 V N -8.799 110.944 119.914 -0.285 0.000 3.379 65 V HA 0.036 4.076 4.120 -0.134 0.000 0.249 65 V C 1.012 177.084 176.094 -0.038 0.000 1.184 65 V CA 1.064 63.273 62.300 -0.152 0.000 1.106 65 V CB 0.696 32.473 31.823 -0.077 0.000 0.826 65 V HN -0.591 7.237 8.190 -0.317 0.173 0.465 66 L N 1.124 122.328 121.223 -0.032 0.000 2.137 66 L HA -0.343 4.004 4.340 0.010 0.000 0.213 66 L C 0.452 177.311 176.870 -0.019 0.000 1.085 66 L CA 3.150 57.984 54.840 -0.009 0.000 0.760 66 L CB -0.122 41.931 42.059 -0.010 0.000 0.893 66 L HN -0.754 7.318 8.230 -0.065 0.119 0.434 67 D N -3.707 116.675 120.400 -0.031 0.000 3.008 67 D HA 0.149 4.778 4.640 -0.018 0.000 0.312 67 D C -1.615 174.670 176.300 -0.024 0.000 1.361 67 D CA 0.001 53.986 54.000 -0.024 0.000 0.858 67 D CB -0.107 40.679 40.800 -0.023 0.000 1.098 67 D HN -0.666 7.650 8.370 -0.046 0.026 0.482 68 M N -0.091 119.496 119.600 -0.022 0.000 2.165 68 M HA 0.072 4.651 4.480 -0.012 -0.107 0.283 68 M C -1.610 174.686 176.300 -0.007 0.000 0.978 68 M CA -0.524 54.767 55.300 -0.015 0.000 0.948 68 M CB 3.338 35.925 32.600 -0.022 0.000 1.599 68 M HN -0.256 7.963 8.290 -0.020 0.058 0.450 69 E N 3.187 123.385 120.200 -0.003 0.000 2.766 69 E HA -0.047 4.454 4.350 -0.008 -0.157 0.261 69 E C -0.230 176.373 176.600 0.004 0.000 1.427 69 E CA -0.041 56.358 56.400 -0.003 0.000 1.085 69 E CB 1.021 30.721 29.700 -0.001 0.000 1.074 69 E HN 0.099 8.753 8.360 -0.003 -0.296 0.651 70 V N -0.023 119.893 119.914 0.003 0.000 2.387 70 V HA -0.427 3.702 4.120 0.015 0.000 0.260 70 V C 0.400 176.505 176.094 0.018 0.000 1.054 70 V CA 1.893 64.199 62.300 0.010 0.000 0.967 70 V CB -1.155 30.670 31.823 0.004 0.000 1.036 70 V HN 0.243 8.433 8.190 -0.001 0.000 0.481 71 G N 6.193 115.010 108.800 0.029 0.000 2.229 71 G HA2 -0.260 3.830 3.960 0.038 0.000 0.189 71 G HA3 -0.260 3.715 3.960 0.024 0.000 0.189 71 G C -0.613 174.306 174.900 0.033 0.000 1.000 71 G CA -0.407 44.712 45.100 0.031 0.000 0.663 71 G HN 0.333 8.543 8.290 0.038 0.103 0.493 72 D N 1.001 121.419 120.400 0.030 0.000 2.384 72 D HA -0.018 4.635 4.640 0.022 0.000 0.244 72 D C -1.526 174.797 176.300 0.038 0.000 1.251 72 D CA 0.627 54.643 54.000 0.026 0.000 0.961 72 D CB 0.723 41.532 40.800 0.015 0.000 1.116 72 D HN -0.610 7.721 8.370 0.028 0.056 0.484 73 E N -1.646 118.574 120.200 0.033 0.000 2.311 73 E HA 0.066 4.563 4.350 0.062 -0.109 0.281 73 E C -1.931 174.691 176.600 0.036 0.000 0.905 73 E CA -0.688 55.740 56.400 0.047 0.000 0.778 73 E CB 2.296 32.026 29.700 0.052 0.000 1.240 73 E HN 0.025 8.399 8.360 0.024 0.000 0.410 74 K N 7.401 127.824 120.400 0.039 0.000 2.621 74 K HA 0.225 4.564 4.320 0.030 0.000 0.233 74 K C -0.397 176.249 176.600 0.077 0.000 0.972 74 K CA -0.726 55.580 56.287 0.030 0.000 0.988 74 K CB 0.852 33.340 32.500 -0.020 0.000 1.187 74 K HN 0.033 8.314 8.250 0.052 0.000 0.471 75 T N 10.056 124.663 114.554 0.088 0.000 3.688 75 T HA 0.056 4.656 4.350 0.176 -0.145 0.307 75 T C -0.929 173.841 174.700 0.117 0.000 1.382 75 T CA 0.724 62.897 62.100 0.122 0.000 1.136 75 T CB -1.117 67.807 68.868 0.093 0.000 1.207 75 T HN 0.032 8.426 8.240 0.066 -0.115 0.854 76 V N 5.182 125.185 119.914 0.148 0.000 2.994 76 V HA 0.325 4.505 4.120 0.101 0.000 0.318 76 V C -1.701 174.518 176.094 0.209 0.000 1.085 76 V CA -2.361 60.019 62.300 0.133 0.000 0.998 76 V CB 4.135 36.011 31.823 0.087 0.000 1.063 76 V HN -0.490 7.774 8.190 0.179 0.033 0.447 77 K N 2.988 123.488 120.400 0.167 0.000 2.263 77 K HA 0.207 4.851 4.320 0.271 -0.161 0.272 77 K C -0.769 175.956 176.600 0.208 0.000 1.033 77 K CA -1.286 55.120 56.287 0.198 0.000 0.884 77 K CB 0.710 33.277 32.500 0.111 0.000 1.107 77 K HN 0.063 8.383 8.250 0.116 0.000 0.460 78 I N 8.637 129.411 120.570 0.339 0.000 2.496 78 I HA 0.198 4.442 4.170 0.123 0.000 0.285 78 I C -1.858 174.360 176.117 0.169 0.000 1.080 78 I CA -2.520 58.911 61.300 0.218 0.000 1.404 78 I CB 0.881 38.994 38.000 0.189 0.000 1.403 78 I HN 0.428 9.002 8.210 0.606 0.000 0.539 79 P HA 0.094 4.692 4.420 0.066 -0.139 0.276 79 P C -0.278 177.069 177.300 0.078 0.000 1.230 79 P CA -0.777 62.366 63.100 0.072 0.000 0.776 79 P CB 0.327 32.055 31.700 0.047 0.000 0.888 80 A N 3.147 126.005 122.820 0.063 0.000 2.204 80 A HA -0.375 4.044 4.320 0.086 -0.048 0.220 80 A C 1.981 179.610 177.584 0.076 0.000 1.165 80 A CA 2.687 54.764 52.037 0.067 0.000 0.671 80 A CB -0.350 18.669 19.000 0.033 0.000 0.792 80 A HN 0.324 8.848 8.150 0.048 -0.346 0.473 81 E N -2.438 117.795 120.200 0.056 0.000 2.122 81 E HA -0.266 4.176 4.350 0.042 -0.066 0.190 81 E C 1.487 178.109 176.600 0.037 0.000 0.977 81 E CA 2.533 58.958 56.400 0.042 0.000 0.820 81 E CB -0.138 29.579 29.700 0.029 0.000 0.770 81 E HN 0.087 8.373 8.360 0.051 0.104 0.462 82 K N -1.342 119.081 120.400 0.038 0.000 2.211 82 K HA -0.270 4.051 4.320 0.002 0.000 0.201 82 K C 1.103 177.715 176.600 0.020 0.000 1.052 82 K CA 2.258 58.554 56.287 0.014 0.000 0.973 82 K CB 0.288 32.788 32.500 0.000 0.000 0.766 82 K HN 0.041 8.210 8.250 0.047 0.110 0.466 83 A N -1.103 121.771 122.820 0.090 0.000 1.935 83 A HA -0.075 4.303 4.320 0.097 0.000 0.211 83 A C 1.452 179.163 177.584 0.212 0.000 1.388 83 A CA 2.438 54.592 52.037 0.195 0.000 0.600 83 A CB -0.029 19.172 19.000 0.336 0.000 1.011 83 A HN -0.098 8.114 8.150 0.104 0.000 0.481 84 Y N -2.092 118.177 120.300 -0.052 0.000 2.532 84 Y HA -0.020 4.472 4.550 -0.095 0.000 0.283 84 Y C 0.613 176.487 175.900 -0.044 0.000 1.181 84 Y CA -1.487 56.563 58.100 -0.083 0.000 1.256 84 Y CB -0.686 37.686 38.460 -0.147 0.000 1.112 84 Y HN 0.087 8.636 8.280 0.449 0.000 0.521 85 G N 1.168 110.032 108.800 0.107 0.000 2.220 85 G HA2 -0.486 3.562 3.960 0.051 0.000 0.248 85 G HA3 -0.486 3.495 3.960 0.034 0.000 0.248 85 G C -1.266 173.675 174.900 0.067 0.000 0.791 85 G CA 0.203 45.339 45.100 0.060 0.000 1.197 85 G HN 0.237 8.499 8.290 0.110 0.094 0.336 86 N N -0.454 118.285 118.700 0.065 0.000 3.192 86 N HA -0.543 4.224 4.740 0.045 0.000 0.195 86 N C -0.004 175.548 175.510 0.070 0.000 0.856 86 N CA 0.975 54.057 53.050 0.054 0.000 0.926 86 N CB -0.575 37.935 38.487 0.038 0.000 0.778 86 N HN 0.194 8.533 8.380 0.063 0.078 0.685 87 R N -0.797 119.738 120.500 0.058 0.000 2.500 87 R HA 0.070 4.466 4.340 0.094 0.000 0.277 87 R C -0.885 175.456 176.300 0.068 0.000 1.026 87 R CA -0.519 55.624 56.100 0.072 0.000 1.058 87 R CB 0.746 31.081 30.300 0.059 0.000 1.078 87 R HN 0.209 8.506 8.270 0.045 0.000 0.509 88 N N -0.430 118.320 118.700 0.082 0.000 2.508 88 N HA -0.004 4.766 4.740 0.051 0.000 0.285 88 N C 0.785 176.327 175.510 0.052 0.000 1.144 88 N CA -0.160 52.929 53.050 0.065 0.000 0.978 88 N CB 1.298 39.831 38.487 0.078 0.000 1.180 88 N HN 0.027 8.471 8.380 0.106 0.000 0.484 89 E N 3.396 123.617 120.200 0.034 0.000 2.276 89 E HA -0.071 4.292 4.350 0.023 0.000 0.193 89 E C 1.274 177.881 176.600 0.013 0.000 0.983 89 E CA 2.271 58.683 56.400 0.021 0.000 0.861 89 E CB 0.222 29.929 29.700 0.013 0.000 0.817 89 E HN 0.435 8.813 8.360 0.030 0.000 0.485 90 M N -1.675 117.936 119.600 0.018 0.000 2.659 90 M HA -0.180 4.295 4.480 -0.008 0.000 0.243 90 M C -0.136 176.170 176.300 0.009 0.000 1.111 90 M CA 1.941 57.245 55.300 0.007 0.000 1.070 90 M CB -0.631 31.977 32.600 0.014 0.000 1.525 90 M HN 0.088 8.394 8.290 0.026 0.000 0.517 91 L N -3.465 117.779 121.223 0.036 0.000 2.667 91 L HA 0.160 4.536 4.340 0.060 0.000 0.232 91 L C -1.222 175.653 176.870 0.008 0.000 1.138 91 L CA -0.997 53.885 54.840 0.070 0.000 0.921 91 L CB 0.316 42.473 42.059 0.163 0.000 1.180 91 L HN -0.691 7.469 8.230 0.042 0.096 0.487 92 I N -0.147 120.406 120.570 -0.029 0.000 2.347 92 I HA -0.211 4.062 4.170 -0.018 -0.114 0.294 92 I C -0.745 175.294 176.117 -0.131 0.000 1.090 92 I CA 0.562 61.833 61.300 -0.048 0.000 1.314 92 I CB -1.236 36.750 38.000 -0.023 0.000 1.423 92 I HN -0.845 7.185 8.210 -0.018 0.169 0.503 93 Q N 8.216 127.896 119.800 -0.201 0.000 2.195 93 Q HA 0.163 4.342 4.340 -0.268 0.000 0.250 93 Q C -1.598 174.313 176.000 -0.148 0.000 0.988 93 Q CA -0.824 54.811 55.803 -0.279 0.000 0.911 93 Q CB 2.669 31.069 28.738 -0.563 0.000 1.258 93 Q HN -0.162 7.913 8.270 -0.152 0.104 0.475 94 K N 0.733 121.050 120.400 -0.138 0.000 2.740 94 K HA 0.473 4.989 4.320 -0.057 -0.231 0.246 94 K C -0.735 175.811 176.600 -0.090 0.000 1.021 94 K CA -0.659 55.578 56.287 -0.083 0.000 1.021 94 K CB 1.091 33.553 32.500 -0.063 0.000 1.233 94 K HN 0.146 8.293 8.250 -0.173 0.000 0.497 95 I N -0.529 119.989 120.570 -0.087 0.000 2.664 95 I HA 0.692 4.790 4.170 -0.119 0.000 0.308 95 I C -2.183 173.887 176.117 -0.078 0.000 0.984 95 I CA -3.376 57.854 61.300 -0.115 0.000 1.213 95 I CB 1.326 39.207 38.000 -0.199 0.000 1.379 95 I HN 0.187 8.359 8.210 -0.063 0.000 0.501 96 P HA 0.251 4.654 4.420 -0.028 0.000 0.276 96 P C 0.439 177.723 177.300 -0.027 0.000 1.230 96 P CA -0.736 62.337 63.100 -0.045 0.000 0.776 96 P CB 0.914 32.586 31.700 -0.047 0.000 0.888 97 R N 3.635 124.144 120.500 0.014 0.000 2.174 97 R HA -0.470 3.925 4.340 0.092 0.000 0.253 97 R C 1.519 177.858 176.300 0.065 0.000 1.165 97 R CA 3.665 59.799 56.100 0.057 0.000 0.984 97 R CB -0.557 29.774 30.300 0.051 0.000 0.873 97 R HN 0.351 8.522 8.270 0.011 0.106 0.456 98 D N -1.819 118.596 120.400 0.026 0.000 2.144 98 D HA -0.195 4.476 4.640 0.053 0.000 0.199 98 D C 1.570 177.873 176.300 0.005 0.000 0.984 98 D CA 2.966 56.982 54.000 0.026 0.000 0.834 98 D CB -0.386 40.418 40.800 0.006 0.000 0.955 98 D HN 0.148 8.502 8.370 0.009 0.021 0.465 99 A N -2.477 120.293 122.820 -0.084 0.000 2.148 99 A HA -0.249 3.956 4.320 -0.192 0.000 0.222 99 A C 0.629 178.019 177.584 -0.324 0.000 1.161 99 A CA 2.260 54.145 52.037 -0.253 0.000 0.662 99 A CB -0.505 18.258 19.000 -0.395 0.000 0.799 99 A HN 0.667 8.629 8.150 -0.078 0.141 0.466 100 F N -6.186 113.795 119.950 0.051 0.000 2.883 100 F HA 0.049 4.664 4.527 0.148 0.000 0.351 100 F C 0.679 176.535 175.800 0.093 0.000 0.970 100 F CA 0.373 58.433 58.000 0.099 0.000 1.130 100 F CB 1.996 41.048 39.000 0.087 0.000 1.015 100 F HN -0.596 7.566 8.300 0.111 0.204 0.585 101 K N 1.692 122.233 120.400 0.236 0.000 2.107 101 K HA -0.332 4.073 4.320 0.141 0.000 0.211 101 K C 1.556 178.235 176.600 0.130 0.000 1.049 101 K CA 3.201 59.577 56.287 0.147 0.000 0.927 101 K CB -0.112 32.443 32.500 0.092 0.000 0.714 101 K HN 0.425 8.573 8.250 0.191 0.217 0.452 102 E N -2.813 117.468 120.200 0.135 0.000 2.320 102 E HA 0.102 4.501 4.350 0.082 0.000 0.234 102 E C -1.276 175.409 176.600 0.142 0.000 1.290 102 E CA -0.449 56.016 56.400 0.108 0.000 1.545 102 E CB -1.014 28.735 29.700 0.081 0.000 1.379 102 E HN -0.639 7.796 8.360 0.139 0.009 0.437 103 A N 0.386 123.309 122.820 0.171 0.000 2.547 103 A HA 0.092 4.459 4.320 0.079 0.000 0.300 103 A C -1.780 175.869 177.584 0.107 0.000 1.061 103 A CA -0.491 51.644 52.037 0.164 0.000 0.808 103 A CB 1.531 20.743 19.000 0.354 0.000 1.304 103 A HN -0.277 7.870 8.150 0.166 0.102 0.393 104 D N 2.936 123.327 120.400 -0.016 0.000 2.397 104 D HA -0.294 4.337 4.640 -0.015 0.000 0.219 104 D C 0.134 176.394 176.300 -0.067 0.000 0.975 104 D CA 2.171 56.139 54.000 -0.053 0.000 0.940 104 D CB -0.385 40.352 40.800 -0.106 0.000 0.884 104 D HN 0.374 8.716 8.370 -0.047 0.000 0.505 105 F N -0.368 119.488 119.950 -0.157 0.000 2.380 105 F HA -0.399 3.912 4.527 -0.360 0.000 0.299 105 F C -0.311 175.189 175.800 -0.500 0.000 1.064 105 F CA 1.118 58.854 58.000 -0.440 0.000 1.432 105 F CB -0.481 38.048 39.000 -0.783 0.000 1.089 105 F HN -0.425 7.773 8.300 0.018 0.112 0.562 106 E N -1.824 118.347 120.200 -0.049 0.000 1.171 106 E HA -0.283 4.093 4.350 0.043 0.000 0.344 106 E C -1.618 174.927 176.600 -0.092 0.000 0.544 106 E CA -0.009 56.375 56.400 -0.026 0.000 1.283 106 E CB -1.241 28.459 29.700 0.000 0.000 0.485 106 E HN -0.727 7.561 8.360 0.026 0.088 0.366 107 P HA 0.064 4.395 4.420 -0.148 0.000 0.274 107 P C -1.835 175.464 177.300 -0.001 0.000 1.231 107 P CA -0.356 62.702 63.100 -0.071 0.000 0.790 107 P CB 1.652 33.400 31.700 0.079 0.000 0.951 108 E N 0.109 120.307 120.200 -0.003 0.000 2.369 108 E HA 0.176 4.535 4.350 0.015 0.000 0.270 108 E C -0.943 175.666 176.600 0.015 0.000 0.909 108 E CA -1.554 54.851 56.400 0.008 0.000 0.775 108 E CB 3.505 33.203 29.700 -0.002 0.000 1.270 108 E HN 0.023 8.375 8.360 -0.014 0.000 0.445 109 E N 3.451 123.660 120.200 0.016 0.000 2.443 109 E HA -0.308 4.256 4.350 0.022 -0.202 0.310 109 E C 0.182 176.789 176.600 0.012 0.000 1.202 109 E CA 0.976 57.386 56.400 0.016 0.000 1.301 109 E CB -1.786 27.923 29.700 0.014 0.000 1.104 109 E HN 0.532 8.901 8.360 0.014 0.000 0.487 110 G N 2.212 111.020 108.800 0.012 0.000 3.800 110 G HA2 -0.145 3.821 3.960 0.010 0.000 0.221 110 G HA3 -0.145 3.818 3.960 0.004 0.000 0.221 110 G C -0.835 174.067 174.900 0.003 0.000 0.893 110 G CA -0.380 44.725 45.100 0.008 0.000 0.986 110 G HN 0.515 8.760 8.290 0.016 0.054 0.719 111 M N 0.533 120.136 119.600 0.004 0.000 2.113 111 M HA 0.154 4.628 4.480 -0.010 0.000 0.288 111 M C -1.753 174.546 176.300 -0.002 0.000 1.225 111 M CA -0.782 54.514 55.300 -0.006 0.000 1.148 111 M CB 1.658 34.247 32.600 -0.020 0.000 1.388 111 M HN 0.204 8.411 8.290 0.010 0.089 0.469 112 V N -0.109 119.798 119.914 -0.012 0.000 3.020 112 V HA 0.218 4.460 4.120 -0.006 -0.125 0.275 112 V C -1.937 174.141 176.094 -0.027 0.000 0.868 112 V CA -0.617 61.673 62.300 -0.016 0.000 1.087 112 V CB -0.276 31.533 31.823 -0.024 0.000 0.954 112 V HN 0.147 8.327 8.190 -0.016 0.000 0.495 113 I N 2.362 122.912 120.570 -0.035 0.000 2.412 113 I HA 0.333 4.495 4.170 -0.014 0.000 0.296 113 I C -2.037 174.035 176.117 -0.075 0.000 0.987 113 I CA -1.220 60.050 61.300 -0.050 0.000 1.180 113 I CB 1.846 39.761 38.000 -0.142 0.000 1.340 113 I HN -0.542 7.654 8.210 -0.023 0.000 0.455 114 L N 5.627 126.804 121.223 -0.076 0.000 2.332 114 L HA 0.513 4.868 4.340 -0.208 -0.139 0.269 114 L C 0.119 176.930 176.870 -0.098 0.000 1.016 114 L CA -1.057 53.703 54.840 -0.134 0.000 0.809 114 L CB 1.765 43.745 42.059 -0.133 0.000 1.280 114 L HN 0.142 8.350 8.230 -0.036 0.000 0.447 115 A N -0.022 122.712 122.820 -0.144 0.000 2.430 115 A HA 0.119 4.427 4.320 -0.021 0.000 0.243 115 A C -0.269 177.282 177.584 -0.055 0.000 1.254 115 A CA 0.689 52.682 52.037 -0.074 0.000 0.914 115 A CB 0.653 19.605 19.000 -0.080 0.000 0.998 115 A HN 0.586 8.592 8.150 -0.240 0.000 0.515 116 E N -5.238 114.917 120.200 -0.076 0.000 1.293 116 E HA -0.079 4.255 4.350 -0.027 0.000 0.198 116 E C -0.769 175.791 176.600 -0.068 0.000 0.823 116 E CA 0.030 56.399 56.400 -0.052 0.000 0.951 116 E CB 0.622 30.297 29.700 -0.042 0.000 4.414 116 E HN 0.013 8.246 8.360 -0.106 0.063 0.603 117 G N -0.935 107.797 108.800 -0.113 0.000 3.914 117 G HA2 -0.088 3.809 3.960 -0.104 0.000 0.187 117 G HA3 -0.088 3.809 3.960 -0.104 0.000 0.187 117 G C -2.064 172.714 174.900 -0.203 0.000 0.927 117 G CA 0.108 45.133 45.100 -0.126 0.000 0.893 117 G HN -0.429 7.773 8.290 -0.146 0.000 0.354 118 I N 2.708 123.123 120.570 -0.259 0.000 2.363 118 I HA 0.247 4.223 4.170 -0.322 0.000 0.292 118 I C -1.696 174.179 176.117 -0.404 0.000 1.075 118 I CA -2.378 58.709 61.300 -0.356 0.000 1.333 118 I CB -0.176 37.562 38.000 -0.437 0.000 1.415 118 I HN -0.286 7.779 8.210 -0.241 0.000 0.502 119 P HA 0.149 4.594 4.420 -0.167 -0.125 0.274 119 P C -2.024 175.199 177.300 -0.128 0.000 1.256 119 P CA -0.828 62.164 63.100 -0.181 0.000 0.795 119 P CB 0.754 32.380 31.700 -0.123 0.000 1.038 120 A N -1.092 121.726 122.820 -0.003 0.000 2.586 120 A HA 0.227 4.847 4.320 0.316 -0.110 0.320 120 A C -1.439 176.215 177.584 0.116 0.000 1.281 120 A CA -1.275 50.869 52.037 0.178 0.000 0.775 120 A CB 0.960 20.130 19.000 0.282 0.000 1.122 120 A HN -0.049 8.095 8.150 -0.022 -0.007 0.470 121 T N 7.449 122.062 114.554 0.098 0.000 2.800 121 T HA -0.147 4.483 4.350 0.038 -0.257 0.266 121 T C 0.188 174.927 174.700 0.065 0.000 0.939 121 T CA 0.882 63.018 62.100 0.060 0.000 1.199 121 T CB -0.565 68.333 68.868 0.050 0.000 0.899 121 T HN 0.388 8.625 8.240 0.116 0.073 0.555 122 I N 10.393 130.998 120.570 0.057 0.000 2.593 122 I HA -0.240 4.121 4.170 0.068 -0.151 0.304 122 I C 0.533 176.672 176.117 0.038 0.000 1.176 122 I CA 0.772 62.106 61.300 0.057 0.000 1.533 122 I CB -1.701 36.334 38.000 0.058 0.000 1.492 122 I HN 0.198 8.437 8.210 0.047 0.000 0.704 123 T N 4.609 119.183 114.554 0.034 0.000 3.067 123 T HA -0.196 4.167 4.350 0.022 0.000 0.261 123 T C 0.223 174.936 174.700 0.021 0.000 1.110 123 T CA 1.722 63.837 62.100 0.024 0.000 1.113 123 T CB 0.417 69.298 68.868 0.022 0.000 0.917 123 T HN 0.577 8.760 8.240 0.038 0.080 0.499 124 E N 1.117 121.331 120.200 0.025 0.000 2.187 124 E HA 0.193 4.554 4.350 0.018 0.000 0.268 124 E C -2.282 174.337 176.600 0.031 0.000 0.896 124 E CA -0.511 55.903 56.400 0.022 0.000 0.766 124 E CB 2.410 32.120 29.700 0.016 0.000 1.142 124 E HN -0.817 7.569 8.360 0.030 -0.008 0.408 125 V N 6.474 126.405 119.914 0.028 0.000 2.699 125 V HA 0.184 4.331 4.120 0.046 0.000 0.311 125 V C -1.447 174.666 176.094 0.030 0.000 1.160 125 V CA -2.072 60.249 62.300 0.034 0.000 1.313 125 V CB 0.651 32.491 31.823 0.027 0.000 1.553 125 V HN 0.360 8.563 8.190 0.022 0.000 0.630 126 T N 0.410 114.982 114.554 0.029 0.000 2.814 126 T HA 0.070 4.432 4.350 0.020 0.000 0.297 126 T C 1.006 175.724 174.700 0.030 0.000 0.956 126 T CA -0.689 61.425 62.100 0.024 0.000 1.123 126 T CB 1.227 70.106 68.868 0.017 0.000 0.902 126 T HN -0.147 8.111 8.240 0.030 0.000 0.528 127 D N 6.659 127.076 120.400 0.027 0.000 2.417 127 D HA -0.192 4.471 4.640 0.038 0.000 0.225 127 D C 0.175 176.493 176.300 0.029 0.000 0.983 127 D CA 2.310 56.328 54.000 0.030 0.000 0.949 127 D CB 0.058 40.872 40.800 0.024 0.000 0.879 127 D HN 0.542 8.925 8.370 0.022 0.000 0.520 128 N N -4.519 114.195 118.700 0.024 0.000 2.332 128 N HA 0.029 4.780 4.740 0.019 0.000 0.190 128 N C -1.328 174.192 175.510 0.017 0.000 1.117 128 N CA 0.232 53.293 53.050 0.018 0.000 0.883 128 N CB 1.659 40.152 38.487 0.010 0.000 1.089 128 N HN -0.419 7.816 8.380 0.023 0.159 0.480 129 E N -3.331 116.883 120.200 0.024 0.000 2.411 129 E HA 0.289 4.808 4.350 0.026 -0.153 0.279 129 E C -2.457 174.164 176.600 0.035 0.000 1.132 129 E CA -0.349 56.064 56.400 0.022 0.000 0.876 129 E CB 2.866 32.566 29.700 0.000 0.000 1.335 129 E HN 0.006 8.225 8.360 0.027 0.157 0.436 130 V N -6.091 113.848 119.914 0.042 0.000 2.789 130 V HA 0.574 4.781 4.120 0.045 -0.060 0.311 130 V C -1.348 174.766 176.094 0.033 0.000 1.073 130 V CA -1.972 60.361 62.300 0.055 0.000 0.921 130 V CB 3.333 35.223 31.823 0.112 0.000 1.009 130 V HN 0.517 8.724 8.190 0.029 0.000 0.426 131 T N 8.358 122.927 114.554 0.026 0.000 3.316 131 T HA 0.289 4.822 4.350 -0.013 -0.190 0.341 131 T C -0.885 173.832 174.700 0.028 0.000 1.397 131 T CA -0.149 61.956 62.100 0.008 0.000 1.085 131 T CB -0.301 68.569 68.868 0.003 0.000 1.160 131 T HN -0.064 8.146 8.240 0.030 0.049 0.694 132 L N 6.635 127.883 121.223 0.041 0.000 2.454 132 L HA -0.072 4.449 4.340 0.099 -0.121 0.284 132 L C -0.710 176.224 176.870 0.106 0.000 1.139 132 L CA -0.207 54.692 54.840 0.099 0.000 0.911 132 L CB -1.375 40.783 42.059 0.165 0.000 1.262 132 L HN -0.137 8.105 8.230 0.020 0.000 0.453 133 D N 4.720 125.180 120.400 0.100 0.000 2.367 133 D HA -0.001 4.799 4.640 0.060 -0.124 0.255 133 D C 1.093 177.533 176.300 0.233 0.000 1.300 133 D CA -0.543 53.522 54.000 0.109 0.000 0.959 133 D CB 0.007 40.851 40.800 0.074 0.000 1.064 133 D HN 0.874 9.170 8.370 0.081 0.123 0.509 134 F N 6.469 126.427 119.950 0.013 0.000 2.045 134 F HA -0.366 4.379 4.527 0.002 -0.217 0.297 134 F C 0.670 176.487 175.800 0.028 0.000 1.114 134 F CA 2.236 60.244 58.000 0.014 0.000 1.207 134 F CB -0.144 38.869 39.000 0.020 0.000 0.964 134 F HN 0.686 9.132 8.300 0.243 0.000 0.486 135 N N -5.161 113.697 118.700 0.263 0.000 1.424 135 N HA -0.470 4.379 4.740 0.182 0.000 0.147 135 N C -1.992 173.656 175.510 0.230 0.000 0.709 135 N CA 1.875 55.039 53.050 0.189 0.000 1.052 135 N CB -0.407 38.154 38.487 0.123 0.000 1.281 135 N HN -0.152 8.395 8.380 0.278 0.000 0.478 136 H N 0.057 119.136 119.070 0.014 0.000 2.894 136 H HA 0.094 4.630 4.556 -0.034 0.000 0.282 136 H C -0.832 174.405 175.328 -0.153 0.000 1.448 136 H CA -0.428 55.593 56.048 -0.044 0.000 1.158 136 H CB 1.454 31.229 29.762 0.023 0.000 1.818 136 H HN -0.228 8.116 8.280 0.107 0.000 0.493 137 E N 1.690 121.336 120.200 -0.923 0.000 2.072 137 E HA -0.108 4.026 4.350 -0.361 0.000 0.191 137 E C 0.306 176.759 176.600 -0.246 0.000 0.985 137 E CA 2.788 58.871 56.400 -0.528 0.000 0.801 137 E CB -0.094 29.209 29.700 -0.662 0.000 0.750 137 E HN 0.383 7.225 8.360 -2.530 0.000 0.452 138 L N -1.666 119.549 121.223 -0.014 0.000 2.653 138 L HA 0.118 4.277 4.340 -0.301 0.000 0.231 138 L C -0.591 176.097 176.870 -0.302 0.000 1.153 138 L CA -1.343 53.274 54.840 -0.372 0.000 0.933 138 L CB -0.442 41.138 42.059 -0.799 0.000 1.175 138 L HN 0.224 9.174 8.230 1.200 0.000 0.473 139 A N -0.918 121.845 122.820 -0.094 0.000 2.520 139 A HA -0.163 4.171 4.320 0.023 0.000 0.245 139 A C 0.791 178.371 177.584 -0.007 0.000 1.072 139 A CA 0.540 52.578 52.037 0.001 0.000 0.761 139 A CB -0.078 18.979 19.000 0.096 0.000 1.004 139 A HN -0.735 7.289 8.150 0.038 0.150 0.499 140 G N 0.782 109.595 108.800 0.022 0.000 2.416 140 G HA2 -0.345 3.632 3.960 0.028 0.000 0.301 140 G HA3 -0.345 3.627 3.960 0.020 0.000 0.301 140 G C -1.220 173.677 174.900 -0.005 0.000 0.985 140 G CA 1.042 46.152 45.100 0.017 0.000 0.934 140 G HN -0.212 8.030 8.290 0.052 0.079 0.513 141 K N -2.961 117.424 120.400 -0.026 0.000 2.523 141 K HA 0.290 4.596 4.320 -0.024 0.000 0.257 141 K C -2.306 174.274 176.600 -0.034 0.000 0.932 141 K CA -1.909 54.353 56.287 -0.041 0.000 0.812 141 K CB 3.139 35.592 32.500 -0.078 0.000 1.326 141 K HN -0.725 7.488 8.250 -0.032 0.018 0.433 142 D N 2.838 123.231 120.400 -0.011 0.000 2.175 142 D HA 0.475 5.298 4.640 0.060 -0.148 0.248 142 D C -0.837 175.463 176.300 0.001 0.000 1.047 142 D CA -0.344 53.673 54.000 0.028 0.000 0.883 142 D CB 1.450 42.278 40.800 0.045 0.000 1.180 142 D HN -0.085 8.277 8.370 -0.013 0.000 0.438 143 L N -6.036 115.212 121.223 0.042 0.000 2.371 143 L HA 0.527 4.823 4.340 -0.073 0.000 0.262 143 L C -1.269 175.596 176.870 -0.008 0.000 1.006 143 L CA -1.539 53.267 54.840 -0.057 0.000 0.818 143 L CB 2.818 44.744 42.059 -0.223 0.000 1.354 143 L HN -0.041 8.281 8.230 0.154 0.000 0.415 144 V N -3.027 116.846 119.914 -0.067 0.000 3.319 144 V HA -0.018 4.301 4.120 0.142 -0.114 0.303 144 V C 0.003 176.011 176.094 -0.144 0.000 1.094 144 V CA -0.450 61.861 62.300 0.017 0.000 1.106 144 V CB 0.359 32.200 31.823 0.030 0.000 1.099 144 V HN -0.237 7.813 8.190 -0.073 0.096 0.476 145 F N -0.044 120.029 119.950 0.205 0.000 3.228 145 F HA 0.262 5.055 4.527 0.445 0.000 0.385 145 F C -0.781 175.176 175.800 0.261 0.000 1.247 145 F CA -0.234 57.943 58.000 0.296 0.000 1.211 145 F CB 2.119 41.262 39.000 0.239 0.000 1.719 145 F HN 0.317 8.790 8.300 0.288 0.000 0.630 146 T N 7.500 122.274 114.554 0.367 0.000 4.099 146 T HA -0.050 4.421 4.350 0.202 0.000 0.223 146 T C 0.383 175.266 174.700 0.305 0.000 0.968 146 T CA 0.811 63.059 62.100 0.246 0.000 0.966 146 T CB -1.507 67.438 68.868 0.129 0.000 1.328 146 T HN 0.024 8.327 8.240 0.311 0.123 0.783 147 I N 2.160 122.963 120.570 0.388 0.000 3.584 147 I HA -0.316 4.304 4.170 0.618 -0.079 0.260 147 I C -1.599 174.657 176.117 0.231 0.000 1.324 147 I CA 1.480 63.017 61.300 0.395 0.000 1.251 147 I CB 0.430 38.535 38.000 0.174 0.000 1.388 147 I HN -0.193 8.169 8.210 0.383 0.078 0.665 148 K N 0.944 121.480 120.400 0.226 0.000 2.530 148 K HA 0.141 4.763 4.320 0.111 -0.234 0.338 148 K C -1.251 175.445 176.600 0.161 0.000 1.340 148 K CA -0.935 55.444 56.287 0.152 0.000 1.096 148 K CB 1.888 34.463 32.500 0.126 0.000 1.398 148 K HN 0.016 8.449 8.250 0.304 0.000 0.503 149 I N 5.397 126.044 120.570 0.129 0.000 2.683 149 I HA -0.160 4.106 4.170 0.159 0.000 0.286 149 I C -0.925 175.241 176.117 0.082 0.000 1.175 149 I CA 0.126 61.494 61.300 0.114 0.000 1.429 149 I CB -1.231 36.809 38.000 0.068 0.000 1.371 149 I HN 0.208 8.478 8.210 0.100 0.000 0.569 150 I N 4.128 124.744 120.570 0.078 0.000 4.433 150 I HA 0.007 4.207 4.170 0.050 0.000 0.322 150 I C 0.120 176.258 176.117 0.035 0.000 1.284 150 I CA 0.635 61.968 61.300 0.057 0.000 1.269 150 I CB 1.866 39.906 38.000 0.067 0.000 1.219 150 I HN -0.064 8.199 8.210 0.088 0.000 0.436 151 E N -2.013 118.203 120.200 0.026 0.000 2.415 151 E HA 0.217 4.569 4.350 0.003 0.000 0.271 151 E C -2.060 174.527 176.600 -0.022 0.000 1.094 151 E CA -1.170 55.233 56.400 0.005 0.000 0.881 151 E CB 4.172 33.877 29.700 0.008 0.000 1.581 151 E HN -0.781 7.599 8.360 0.034 0.000 0.460 152 V N -0.171 119.723 119.914 -0.032 0.000 2.808 152 V HA 0.195 4.373 4.120 -0.091 -0.112 0.308 152 V C -1.519 174.544 176.094 -0.051 0.000 1.099 152 V CA -1.232 61.033 62.300 -0.059 0.000 0.920 152 V CB 2.821 34.612 31.823 -0.052 0.000 1.014 152 V HN 0.218 8.395 8.190 -0.021 0.000 0.425 153 V N 4.351 124.224 119.914 -0.069 0.000 4.821 153 V HA 0.535 4.633 4.120 -0.036 0.000 0.304 153 V C -2.071 173.989 176.094 -0.056 0.000 1.525 153 V CA -1.711 60.559 62.300 -0.050 0.000 0.847 153 V CB 3.680 35.479 31.823 -0.039 0.000 1.269 153 V HN 1.077 9.037 8.190 -0.103 0.168 0.454 154 E N 0.000 120.174 120.200 -0.044 0.000 2.725 154 E HA 0.000 4.390 4.350 -0.050 -0.070 0.291 154 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 154 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 154 E HN 0.000 8.339 8.360 -0.034 0.000 0.440