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 1y9j_1_A DATA FIRST_RESID 8 DATA SEQUENCE ASIRERQTVA LKRMLNFNVP HVKNSPGEPV WKVLIYDRFG QDIISPLLSV DATA SEQUENCE KELRDMGITL HLLLHSDRDP IRDVPAVYFV MPTEENIDRL CQDLRNQLYE DATA SEQUENCE SYYLNFISAI SRSKLEDIAN AALAANAVTQ VAKVFDQYLN 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 8 A HA 0.000 4.334 4.320 0.023 0.000 0.244 8 A C 0.000 177.603 177.584 0.032 0.000 1.274 8 A CA 0.000 52.053 52.037 0.027 0.000 0.836 8 A CB 0.000 19.022 19.000 0.036 0.000 0.831 9 S N 1.103 116.823 115.700 0.033 0.000 2.399 9 S HA -0.301 4.184 4.470 0.026 0.000 0.231 9 S C 1.607 176.244 174.600 0.062 0.000 1.022 9 S CA 2.995 61.216 58.200 0.035 0.000 0.983 9 S CB -0.068 63.147 63.200 0.025 0.000 0.803 9 S HN 0.299 8.627 8.310 0.030 0.000 0.480 10 I N 1.103 121.724 120.570 0.085 0.000 2.141 10 I HA -0.214 4.073 4.170 0.194 0.000 0.236 10 I C 1.924 178.126 176.117 0.141 0.000 1.071 10 I CA 1.999 63.390 61.300 0.151 0.000 1.345 10 I CB -1.422 36.676 38.000 0.163 0.000 1.066 10 I HN -0.230 7.999 8.210 0.070 0.023 0.406 11 R N -0.006 120.549 120.500 0.091 0.000 2.185 11 R HA -0.315 4.248 4.340 0.076 -0.177 0.247 11 R C 2.366 178.685 176.300 0.032 0.000 1.159 11 R CA 2.503 58.640 56.100 0.061 0.000 0.988 11 R CB -0.831 29.491 30.300 0.037 0.000 0.871 11 R HN 0.193 8.510 8.270 0.079 0.000 0.458 12 E N -1.209 119.011 120.200 0.033 0.000 2.031 12 E HA -0.314 4.026 4.350 -0.016 0.000 0.193 12 E C 2.328 178.926 176.600 -0.003 0.000 0.994 12 E CA 3.089 59.492 56.400 0.006 0.000 0.800 12 E CB -0.403 29.305 29.700 0.013 0.000 0.752 12 E HN -0.404 7.857 8.360 0.047 0.127 0.447 13 R N -1.250 119.287 120.500 0.060 0.000 2.139 13 R HA -0.375 3.997 4.340 0.053 0.000 0.243 13 R C 2.605 178.896 176.300 -0.015 0.000 1.145 13 R CA 3.093 59.249 56.100 0.093 0.000 0.976 13 R CB -0.571 29.897 30.300 0.280 0.000 0.866 13 R HN -0.447 7.878 8.270 0.092 0.000 0.449 14 Q N -3.042 116.737 119.800 -0.035 0.000 2.061 14 Q HA -0.316 3.830 4.340 -0.324 0.000 0.204 14 Q C 2.232 177.879 176.000 -0.587 0.000 0.984 14 Q CA 3.514 59.159 55.803 -0.263 0.000 0.846 14 Q CB -0.416 28.311 28.738 -0.019 0.000 0.902 14 Q HN -0.495 7.683 8.270 0.047 0.120 0.421 15 T N 1.346 115.717 114.554 -0.304 0.000 2.915 15 T HA -0.266 3.878 4.350 -0.344 0.000 0.269 15 T C 1.807 176.336 174.700 -0.284 0.000 1.071 15 T CA 3.263 65.193 62.100 -0.284 0.000 1.132 15 T CB -0.788 67.989 68.868 -0.151 0.000 0.878 15 T HN -0.512 7.548 8.240 -0.173 0.077 0.479 16 V N 2.910 122.689 119.914 -0.225 0.000 2.231 16 V HA -0.614 3.445 4.120 -0.102 0.000 0.248 16 V C 1.587 177.565 176.094 -0.194 0.000 1.054 16 V CA 4.519 66.730 62.300 -0.148 0.000 1.015 16 V CB -0.644 31.139 31.823 -0.066 0.000 0.638 16 V HN -0.072 7.880 8.190 -0.191 0.123 0.444 17 A N -1.833 120.786 122.820 -0.335 0.000 1.902 17 A HA -0.359 3.897 4.320 -0.107 0.000 0.217 17 A C 1.833 179.203 177.584 -0.356 0.000 1.181 17 A CA 3.052 54.907 52.037 -0.303 0.000 0.623 17 A CB -0.605 18.198 19.000 -0.328 0.000 0.818 17 A HN -0.734 7.156 8.150 -0.433 0.000 0.443 18 L N -1.732 119.143 121.223 -0.581 0.000 1.943 18 L HA -0.554 3.521 4.340 -0.442 0.000 0.215 18 L C 2.199 178.934 176.870 -0.224 0.000 1.074 18 L CA 3.262 57.840 54.840 -0.437 0.000 0.759 18 L CB -0.391 41.389 42.059 -0.464 0.000 0.888 18 L HN -0.628 7.059 8.230 -0.805 0.060 0.433 19 K N -3.355 116.934 120.400 -0.185 0.000 2.228 19 K HA -0.390 3.873 4.320 -0.094 0.000 0.205 19 K C 2.284 178.849 176.600 -0.057 0.000 1.045 19 K CA 3.230 59.454 56.287 -0.104 0.000 0.931 19 K CB -0.448 32.000 32.500 -0.088 0.000 0.727 19 K HN 0.296 8.300 8.250 -0.224 0.113 0.458 20 R N -2.269 118.202 120.500 -0.049 0.000 2.055 20 R HA -0.191 4.226 4.340 0.130 0.000 0.226 20 R C 2.587 178.912 176.300 0.041 0.000 1.135 20 R CA 2.866 59.009 56.100 0.071 0.000 0.959 20 R CB 0.453 30.805 30.300 0.085 0.000 0.854 20 R HN -0.674 7.396 8.270 -0.103 0.138 0.431 21 M N -0.772 118.732 119.600 -0.160 0.000 2.117 21 M HA -0.308 3.617 4.480 -0.926 0.000 0.262 21 M C 2.324 178.519 176.300 -0.175 0.000 1.065 21 M CA 3.780 58.864 55.300 -0.360 0.000 1.114 21 M CB -0.080 32.464 32.600 -0.092 0.000 1.361 21 M HN 0.009 8.219 8.290 -0.133 0.000 0.408 22 L N -4.763 116.409 121.223 -0.085 0.000 2.353 22 L HA -0.276 4.055 4.340 -0.015 0.000 0.220 22 L C 0.067 176.914 176.870 -0.037 0.000 1.133 22 L CA 2.151 56.967 54.840 -0.041 0.000 0.798 22 L CB -0.254 41.780 42.059 -0.042 0.000 0.922 22 L HN 0.451 8.511 8.230 -0.098 0.111 0.445 23 N N -5.090 113.590 118.700 -0.032 0.000 2.166 23 N HA 0.041 4.749 4.740 -0.053 0.000 0.213 23 N C -0.733 174.756 175.510 -0.035 0.000 1.222 23 N CA -0.118 52.909 53.050 -0.038 0.000 0.900 23 N CB 2.476 40.938 38.487 -0.043 0.000 1.055 23 N HN -0.833 7.350 8.380 -0.022 0.183 0.515 24 F N 3.116 122.920 119.950 -0.243 0.000 2.452 24 F HA -0.281 4.128 4.527 -0.196 0.000 0.358 24 F C -1.090 174.598 175.800 -0.186 0.000 1.141 24 F CA 1.118 58.950 58.000 -0.280 0.000 1.004 24 F CB -0.608 38.014 39.000 -0.630 0.000 1.046 24 F HN 0.016 8.158 8.300 0.069 0.199 0.575 25 N N 5.010 123.581 118.700 -0.214 0.000 2.508 25 N HA 0.041 4.749 4.740 -0.053 0.000 0.253 25 N C -0.725 174.724 175.510 -0.102 0.000 1.145 25 N CA -0.418 52.560 53.050 -0.119 0.000 0.973 25 N CB -0.378 38.039 38.487 -0.117 0.000 1.305 25 N HN -0.333 7.850 8.380 -0.328 0.000 0.506 26 V N -0.718 119.202 119.914 0.011 0.000 2.863 26 V HA 0.349 4.488 4.120 0.030 0.000 0.307 26 V C -1.442 174.709 176.094 0.095 0.000 1.061 26 V CA -3.252 59.094 62.300 0.076 0.000 1.024 26 V CB -0.355 31.582 31.823 0.191 0.000 1.049 26 V HN -0.598 7.614 8.190 0.037 0.000 0.471 27 P HA -0.154 4.308 4.420 0.070 0.000 0.235 27 P C -1.797 175.600 177.300 0.161 0.000 1.080 27 P CA 1.007 64.165 63.100 0.097 0.000 1.096 27 P CB -0.546 31.203 31.700 0.082 0.000 1.085 28 H N 5.195 124.285 119.070 0.034 0.000 2.679 28 H HA 0.190 4.775 4.556 0.048 0.000 0.367 28 H C -0.160 175.189 175.328 0.035 0.000 1.162 28 H CA -1.335 54.739 56.048 0.042 0.000 1.181 28 H CB 2.072 31.865 29.762 0.051 0.000 1.693 28 H HN -0.392 7.986 8.280 0.163 0.000 0.538 29 V N 3.862 123.423 119.914 -0.589 0.000 2.583 29 V HA 0.036 4.026 4.120 -0.217 0.000 0.287 29 V C 0.156 175.937 176.094 -0.522 0.000 1.051 29 V CA 0.095 62.136 62.300 -0.431 0.000 1.010 29 V CB 0.212 31.881 31.823 -0.256 0.000 0.988 29 V HN 0.345 8.168 8.190 -0.611 0.000 0.478 30 K N 5.596 125.860 120.400 -0.226 0.000 2.263 30 K HA 0.064 4.304 4.320 -0.134 0.000 0.272 30 K C -0.718 175.839 176.600 -0.073 0.000 1.033 30 K CA -0.159 56.053 56.287 -0.126 0.000 0.884 30 K CB 0.600 33.062 32.500 -0.062 0.000 1.107 30 K HN 0.173 8.329 8.250 -0.157 0.000 0.460 31 N N 2.906 121.583 118.700 -0.040 0.000 2.439 31 N HA -0.053 4.675 4.740 -0.021 0.000 0.176 31 N C -0.505 175.011 175.510 0.009 0.000 1.029 31 N CA 1.122 54.166 53.050 -0.011 0.000 0.886 31 N CB 0.625 39.117 38.487 0.007 0.000 1.057 31 N HN 0.496 8.860 8.380 -0.027 0.000 0.437 32 S N 1.629 117.345 115.700 0.028 0.000 2.505 32 S HA 0.406 4.891 4.470 0.025 0.000 0.280 32 S C -2.272 172.344 174.600 0.027 0.000 1.197 32 S CA -2.350 55.871 58.200 0.034 0.000 1.138 32 S CB 0.477 63.712 63.200 0.059 0.000 1.010 32 S HN -0.331 8.003 8.310 0.039 0.000 0.480 33 P HA -0.061 4.359 4.420 0.000 0.000 0.261 33 P C -0.188 177.117 177.300 0.008 0.000 1.183 33 P CA 0.395 63.498 63.100 0.005 0.000 0.761 33 P CB 0.273 31.974 31.700 0.001 0.000 0.785 34 G N 2.502 111.303 108.800 0.001 0.000 2.141 34 G HA2 -0.202 3.752 3.960 -0.011 0.000 0.195 34 G HA3 -0.202 3.759 3.960 0.001 0.000 0.195 34 G C -0.990 173.910 174.900 -0.000 0.000 1.012 34 G CA -0.241 44.857 45.100 -0.002 0.000 0.696 34 G HN 0.365 8.653 8.290 -0.003 0.000 0.508 35 E N -0.132 120.069 120.200 0.003 0.000 2.222 35 E HA 0.384 4.730 4.350 -0.006 0.000 0.267 35 E C -1.853 174.715 176.600 -0.055 0.000 0.884 35 E CA -2.481 53.920 56.400 0.002 0.000 0.764 35 E CB 2.153 31.896 29.700 0.071 0.000 1.169 35 E HN -0.231 8.131 8.360 0.004 0.000 0.413 36 P HA -0.017 4.298 4.420 -0.174 0.000 0.276 36 P C -1.019 176.142 177.300 -0.231 0.000 1.264 36 P CA -0.338 62.614 63.100 -0.246 0.000 0.815 36 P CB 0.505 31.947 31.700 -0.430 0.000 1.121 37 V N 0.336 120.110 119.914 -0.234 0.000 2.288 37 V HA 0.091 4.222 4.120 0.018 0.000 0.266 37 V C -0.787 175.237 176.094 -0.116 0.000 1.048 37 V CA 0.054 62.296 62.300 -0.097 0.000 0.842 37 V CB -0.383 31.410 31.823 -0.050 0.000 1.064 37 V HN 0.034 8.069 8.190 -0.259 0.000 0.472 38 W N 7.791 129.116 121.300 0.041 0.000 2.368 38 W HA -0.094 4.788 4.660 0.020 -0.211 0.316 38 W C -0.398 176.107 176.519 -0.024 0.000 1.375 38 W CA -0.358 56.999 57.345 0.019 0.000 1.261 38 W CB 1.004 30.488 29.460 0.039 0.000 1.298 38 W HN 0.102 8.402 8.180 0.198 0.000 0.539 39 K N 3.871 124.437 120.400 0.278 0.000 2.324 39 K HA 0.412 4.919 4.320 0.074 -0.143 0.253 39 K C -0.674 176.017 176.600 0.151 0.000 0.932 39 K CA -1.545 54.823 56.287 0.134 0.000 0.799 39 K CB 4.276 36.812 32.500 0.060 0.000 1.154 39 K HN 0.297 8.752 8.250 0.342 0.000 0.425 40 V N 5.114 125.076 119.914 0.080 0.000 2.997 40 V HA 0.310 4.591 4.120 0.096 -0.103 0.311 40 V C -1.744 174.339 176.094 -0.018 0.000 1.066 40 V CA -0.200 62.120 62.300 0.033 0.000 1.039 40 V CB 2.595 34.397 31.823 -0.035 0.000 1.081 40 V HN 0.619 8.720 8.190 0.045 0.116 0.467 41 L N 0.676 121.870 121.223 -0.050 0.000 2.445 41 L HA 0.695 5.108 4.340 -0.016 -0.083 0.262 41 L C -2.393 174.341 176.870 -0.227 0.000 0.974 41 L CA -0.861 53.960 54.840 -0.030 0.000 0.822 41 L CB 4.627 46.775 42.059 0.148 0.000 1.339 41 L HN 0.560 8.765 8.230 -0.042 0.000 0.409 42 I N 2.444 122.808 120.570 -0.343 0.000 2.448 42 I HA 0.742 4.749 4.170 -0.601 -0.198 0.281 42 I C -0.896 175.050 176.117 -0.285 0.000 1.027 42 I CA -2.763 58.186 61.300 -0.586 0.000 1.111 42 I CB 0.561 37.770 38.000 -1.318 0.000 1.236 42 I HN 0.770 8.771 8.210 -0.184 0.099 0.452 43 Y N 3.457 123.685 120.300 -0.120 0.000 2.567 43 Y HA 0.774 5.425 4.550 -0.232 -0.241 0.333 43 Y C -2.016 173.808 175.900 -0.127 0.000 1.106 43 Y CA -3.430 54.577 58.100 -0.154 0.000 1.157 43 Y CB 2.442 40.839 38.460 -0.105 0.000 1.277 43 Y HN -0.278 7.446 8.280 -0.927 0.000 0.490 44 D N 0.298 120.765 120.400 0.111 0.000 2.627 44 D HA 0.267 4.973 4.640 0.109 0.000 0.259 44 D C 1.160 177.543 176.300 0.137 0.000 1.164 44 D CA -2.365 51.697 54.000 0.102 0.000 1.087 44 D CB 3.668 44.486 40.800 0.031 0.000 1.217 44 D HN -0.501 7.836 8.370 -0.055 0.000 0.630 45 R N 0.392 120.962 120.500 0.116 0.000 2.103 45 R HA -0.280 4.232 4.340 0.078 -0.126 0.242 45 R C 1.857 178.182 176.300 0.042 0.000 1.142 45 R CA 3.619 59.774 56.100 0.091 0.000 0.960 45 R CB -0.883 29.480 30.300 0.105 0.000 0.858 45 R HN 0.566 8.897 8.270 0.102 0.000 0.439 46 F N -1.735 118.171 119.950 -0.073 0.000 2.187 46 F HA -0.036 4.464 4.527 -0.045 0.000 0.295 46 F C 1.424 177.128 175.800 -0.159 0.000 1.091 46 F CA 2.856 60.803 58.000 -0.088 0.000 1.308 46 F CB -0.723 38.221 39.000 -0.093 0.000 1.030 46 F HN -0.320 8.133 8.300 0.268 0.008 0.487 47 G N -2.277 106.406 108.800 -0.195 0.000 2.469 47 G HA2 -0.326 2.658 3.960 -1.627 0.000 0.219 47 G HA3 -0.326 3.346 3.960 -0.778 -0.178 0.219 47 G C 1.002 175.753 174.900 -0.248 0.000 1.150 47 G CA 2.160 46.823 45.100 -0.728 0.000 0.763 47 G HN 0.050 8.213 8.290 -0.102 0.065 0.561 48 Q N -0.033 119.607 119.800 -0.266 0.000 2.230 48 Q HA -0.255 3.655 4.340 -0.717 0.000 0.202 48 Q C 2.223 178.107 176.000 -0.193 0.000 0.963 48 Q CA 2.652 58.192 55.803 -0.438 0.000 0.866 48 Q CB -0.263 28.241 28.738 -0.389 0.000 0.931 48 Q HN 0.460 8.651 8.270 -0.123 0.005 0.452 49 D N -0.403 119.913 120.400 -0.139 0.000 2.350 49 D HA -0.157 4.394 4.640 -0.148 0.000 0.216 49 D C 0.292 176.568 176.300 -0.040 0.000 0.968 49 D CA 2.834 56.742 54.000 -0.152 0.000 0.894 49 D CB 0.128 40.712 40.800 -0.359 0.000 0.909 49 D HN -0.407 7.733 8.370 -0.136 0.149 0.520 50 I N -2.664 117.968 120.570 0.103 0.000 3.812 50 I HA -0.090 4.160 4.170 0.133 0.000 0.292 50 I C 1.174 177.390 176.117 0.166 0.000 1.206 50 I CA 1.894 63.330 61.300 0.226 0.000 1.370 50 I CB 1.536 39.877 38.000 0.569 0.000 1.328 50 I HN -0.774 7.309 8.210 0.106 0.191 0.453 51 I N 0.052 120.759 120.570 0.229 0.000 2.179 51 I HA -0.500 3.716 4.170 0.077 0.000 0.242 51 I C 1.650 177.750 176.117 -0.028 0.000 1.088 51 I CA 4.318 65.680 61.300 0.103 0.000 1.357 51 I CB 0.276 38.352 38.000 0.126 0.000 1.051 51 I HN 0.387 8.682 8.210 0.323 0.109 0.409 52 S N 0.449 116.098 115.700 -0.085 0.000 2.351 52 S HA -0.048 4.581 4.470 -0.086 -0.212 0.220 52 S C -0.111 174.460 174.600 -0.049 0.000 1.035 52 S CA 4.167 62.316 58.200 -0.084 0.000 1.031 52 S CB -1.697 61.441 63.200 -0.104 0.000 0.928 52 S HN -0.516 7.724 8.310 -0.117 0.000 0.433 53 P HA -0.146 4.257 4.420 -0.028 0.000 0.218 53 P C -0.321 176.964 177.300 -0.026 0.000 1.146 53 P CA 2.432 65.516 63.100 -0.027 0.000 0.820 53 P CB -0.303 31.387 31.700 -0.017 0.000 0.778 54 L N -6.710 114.495 121.223 -0.031 0.000 3.122 54 L HA 0.243 4.561 4.340 -0.037 0.000 0.274 54 L C -0.974 175.868 176.870 -0.047 0.000 1.222 54 L CA -0.466 54.349 54.840 -0.041 0.000 1.028 54 L CB 1.078 43.102 42.059 -0.058 0.000 1.386 54 L HN -0.770 7.294 8.230 -0.027 0.150 0.578 55 L N -2.613 118.584 121.223 -0.043 0.000 2.866 55 L HA 0.235 4.549 4.340 -0.043 0.000 0.262 55 L C -2.359 174.482 176.870 -0.048 0.000 0.986 55 L CA -0.033 54.779 54.840 -0.047 0.000 0.925 55 L CB 4.503 46.532 42.059 -0.049 0.000 1.484 55 L HN 0.063 8.063 8.230 -0.041 0.205 0.414 56 S N -0.246 115.426 115.700 -0.047 0.000 2.740 56 S HA 0.236 4.683 4.470 -0.038 0.000 0.300 56 S C -0.370 174.197 174.600 -0.055 0.000 1.147 56 S CA -1.953 56.224 58.200 -0.039 0.000 0.871 56 S CB 1.449 64.636 63.200 -0.020 0.000 1.173 56 S HN 0.055 8.337 8.310 -0.047 0.000 0.510 57 V N 3.268 123.169 119.914 -0.021 0.000 2.307 57 V HA -0.300 3.760 4.120 -0.100 0.000 0.245 57 V C 1.939 178.025 176.094 -0.014 0.000 1.045 57 V CA 3.764 66.058 62.300 -0.010 0.000 1.024 57 V CB -0.218 31.663 31.823 0.097 0.000 0.651 57 V HN 0.310 8.501 8.190 0.003 0.000 0.449 58 K N -1.467 118.941 120.400 0.013 0.000 2.148 58 K HA -0.168 4.179 4.320 0.046 0.000 0.204 58 K C 2.016 178.622 176.600 0.010 0.000 1.050 58 K CA 3.110 59.412 56.287 0.024 0.000 0.942 58 K CB -0.500 32.015 32.500 0.025 0.000 0.724 58 K HN 0.285 8.544 8.250 0.015 0.000 0.446 59 E N -1.494 118.698 120.200 -0.013 0.000 2.158 59 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 59 E C 2.003 178.586 176.600 -0.028 0.000 0.982 59 E CA 2.032 58.420 56.400 -0.019 0.000 0.823 59 E CB -1.026 28.657 29.700 -0.027 0.000 0.766 59 E HN 0.197 8.527 8.360 -0.019 0.019 0.468 60 L N -0.328 120.853 121.223 -0.071 0.000 1.989 60 L HA -0.367 3.926 4.340 -0.079 0.000 0.211 60 L C 2.318 179.185 176.870 -0.004 0.000 1.071 60 L CA 3.500 58.271 54.840 -0.115 0.000 0.749 60 L CB -0.202 41.619 42.059 -0.397 0.000 0.890 60 L HN 0.075 8.041 8.230 -0.085 0.213 0.431 61 R N -4.585 115.943 120.500 0.047 0.000 2.193 61 R HA -0.219 4.304 4.340 0.305 0.000 0.213 61 R C 1.689 178.099 176.300 0.184 0.000 1.055 61 R CA 1.874 58.092 56.100 0.197 0.000 0.995 61 R CB -0.225 30.192 30.300 0.196 0.000 0.893 61 R HN -0.674 7.598 8.270 0.003 0.000 0.459 62 D N -0.894 119.555 120.400 0.082 0.000 2.312 62 D HA -0.152 4.523 4.640 0.058 0.000 0.211 62 D C 1.200 177.497 176.300 -0.005 0.000 0.964 62 D CA 2.249 56.273 54.000 0.041 0.000 0.877 62 D CB 0.143 40.954 40.800 0.019 0.000 0.924 62 D HN -0.415 7.854 8.370 0.053 0.133 0.515 63 M N -3.510 116.087 119.600 -0.004 0.000 2.510 63 M HA 0.060 4.502 4.480 -0.063 0.000 0.256 63 M C -0.517 175.721 176.300 -0.102 0.000 1.132 63 M CA 0.463 55.735 55.300 -0.046 0.000 1.105 63 M CB 1.391 33.973 32.600 -0.030 0.000 1.375 63 M HN -0.629 7.519 8.290 0.027 0.159 0.477 64 G N -2.292 106.459 108.800 -0.081 0.000 2.247 64 G HA2 -0.169 3.247 3.960 -0.907 0.000 0.111 64 G HA3 -0.169 3.534 3.960 -0.429 0.000 0.111 64 G C -1.943 173.080 174.900 0.205 0.000 1.045 64 G CA -0.634 44.262 45.100 -0.340 0.000 0.715 64 G HN -0.815 7.364 8.290 0.052 0.142 0.485 65 I N 0.654 121.539 120.570 0.525 0.000 2.342 65 I HA 0.482 5.139 4.170 0.404 -0.245 0.291 65 I C 0.230 176.659 176.117 0.520 0.000 1.010 65 I CA -1.732 59.859 61.300 0.485 0.000 1.308 65 I CB 1.894 40.047 38.000 0.255 0.000 1.400 65 I HN -0.645 7.829 8.210 0.440 0.000 0.488 66 T N 9.225 123.983 114.554 0.340 0.000 2.985 66 T HA -0.090 3.880 4.350 -0.634 0.000 0.266 66 T C -0.634 174.040 174.700 -0.042 0.000 1.076 66 T CA 1.377 63.414 62.100 -0.105 0.000 1.135 66 T CB 0.601 69.442 68.868 -0.045 0.000 0.890 66 T HN 0.398 8.744 8.240 0.381 0.123 0.480 67 L N -1.177 120.111 121.223 0.108 0.000 2.781 67 L HA 0.208 4.576 4.340 0.047 0.000 0.256 67 L C -3.197 173.744 176.870 0.118 0.000 0.930 67 L CA 0.972 55.859 54.840 0.079 0.000 0.967 67 L CB 1.364 43.456 42.059 0.055 0.000 1.551 67 L HN -0.886 7.419 8.230 0.169 0.027 0.445 68 H N 3.183 122.247 119.070 -0.011 0.000 2.906 68 H HA 0.988 5.739 4.556 -0.124 -0.269 0.324 68 H C -1.914 173.314 175.328 -0.168 0.000 0.973 68 H CA -2.526 53.487 56.048 -0.058 0.000 1.321 68 H CB 0.904 30.731 29.762 0.109 0.000 1.535 68 H HN -0.230 7.833 8.280 -0.361 0.000 0.518 69 L N -0.753 120.249 121.223 -0.369 0.000 2.322 69 L HA 0.534 4.655 4.340 -0.367 0.000 0.252 69 L C -2.398 174.120 176.870 -0.586 0.000 1.055 69 L CA -2.151 52.445 54.840 -0.407 0.000 0.849 69 L CB 2.108 44.031 42.059 -0.227 0.000 1.446 69 L HN -0.134 7.876 8.230 -0.367 0.000 0.416 70 L N -0.659 120.340 121.223 -0.375 0.000 2.305 70 L HA 0.362 4.695 4.340 -0.396 -0.231 0.281 70 L C 1.789 178.583 176.870 -0.126 0.000 1.085 70 L CA -1.110 53.577 54.840 -0.255 0.000 0.813 70 L CB 0.970 42.998 42.059 -0.050 0.000 1.157 70 L HN 0.057 8.141 8.230 -0.244 0.000 0.436 71 L N 2.583 123.746 121.223 -0.100 0.000 2.263 71 L HA -0.358 3.968 4.340 -0.024 0.000 0.216 71 L C 0.354 177.286 176.870 0.104 0.000 1.111 71 L CA 2.626 57.465 54.840 -0.002 0.000 0.773 71 L CB -0.120 41.958 42.059 0.031 0.000 0.906 71 L HN -0.212 7.937 8.230 -0.135 0.000 0.439 72 H N -2.795 116.263 119.070 -0.021 0.000 2.704 72 H HA -0.022 4.538 4.556 0.007 0.000 0.315 72 H C -0.659 174.663 175.328 -0.009 0.000 1.117 72 H CA -0.512 55.534 56.048 -0.003 0.000 1.129 72 H CB -0.081 29.685 29.762 0.007 0.000 1.439 72 H HN 0.002 8.321 8.280 0.144 0.047 0.528 73 S N -1.223 114.491 115.700 0.023 0.000 2.776 73 S HA 0.174 4.591 4.470 -0.089 0.000 0.292 73 S C -1.842 172.750 174.600 -0.014 0.000 1.187 73 S CA -1.490 56.684 58.200 -0.042 0.000 0.834 73 S CB 2.268 65.435 63.200 -0.056 0.000 1.199 73 S HN -0.383 7.853 8.310 0.053 0.107 0.514 74 D N 0.698 121.083 120.400 -0.026 0.000 2.374 74 D HA -0.048 4.596 4.640 0.006 0.000 0.240 74 D C -0.843 175.458 176.300 0.002 0.000 1.229 74 D CA -0.084 53.911 54.000 -0.009 0.000 0.895 74 D CB -0.726 40.062 40.800 -0.021 0.000 1.046 74 D HN 0.125 8.470 8.370 -0.042 0.000 0.498 75 R N 3.413 123.938 120.500 0.041 0.000 2.438 75 R HA -0.050 4.335 4.340 0.075 0.000 0.287 75 R C -0.154 176.170 176.300 0.039 0.000 1.077 75 R CA -0.238 55.915 56.100 0.088 0.000 1.034 75 R CB 0.598 31.020 30.300 0.204 0.000 0.993 75 R HN -0.266 8.036 8.270 0.053 0.000 0.459 76 D N 4.404 124.814 120.400 0.017 0.000 2.283 76 D HA 0.241 4.843 4.640 -0.062 0.000 0.248 76 D C -1.508 174.657 176.300 -0.225 0.000 1.072 76 D CA -1.241 52.715 54.000 -0.074 0.000 0.929 76 D CB 1.084 41.844 40.800 -0.066 0.000 1.182 76 D HN -0.049 8.367 8.370 0.077 0.000 0.433 77 P HA 0.095 4.388 4.420 -0.364 -0.091 0.284 77 P C -1.302 175.818 177.300 -0.300 0.000 1.343 77 P CA -0.171 62.764 63.100 -0.274 0.000 0.826 77 P CB 0.321 31.937 31.700 -0.140 0.000 0.956 78 I N 5.651 125.926 120.570 -0.491 0.000 2.953 78 I HA 0.290 4.356 4.170 -0.172 0.000 0.325 78 I C 0.642 176.639 176.117 -0.201 0.000 1.421 78 I CA -1.501 59.623 61.300 -0.293 0.000 0.845 78 I CB 0.694 38.573 38.000 -0.202 0.000 2.186 78 I HN 0.898 8.498 8.210 -0.828 0.113 0.604 79 R N 0.199 120.616 120.500 -0.140 0.000 2.241 79 R HA -0.215 4.064 4.340 -0.033 0.041 0.224 79 R C -0.499 175.821 176.300 0.033 0.000 1.101 79 R CA 2.188 58.266 56.100 -0.036 0.000 0.995 79 R CB -0.547 29.749 30.300 -0.005 0.000 0.870 79 R HN -0.079 8.103 8.270 -0.148 0.000 0.463 80 D N -3.160 117.265 120.400 0.041 0.000 2.319 80 D HA 0.092 4.828 4.640 0.160 0.000 0.230 80 D C -1.734 174.699 176.300 0.222 0.000 1.094 80 D CA 0.458 54.536 54.000 0.130 0.000 0.856 80 D CB -0.014 40.838 40.800 0.087 0.000 0.915 80 D HN -0.201 8.110 8.370 -0.004 0.057 0.517 81 V N -1.169 118.788 119.914 0.072 0.000 2.808 81 V HA 0.339 4.264 4.120 -0.326 0.000 0.308 81 V C -2.431 173.569 176.094 -0.156 0.000 1.099 81 V CA -4.020 58.224 62.300 -0.095 0.000 0.920 81 V CB 2.993 34.832 31.823 0.027 0.000 1.014 81 V HN -0.453 7.580 8.190 0.042 0.182 0.425 82 P HA -0.028 4.399 4.420 -0.150 -0.097 0.268 82 P C -1.878 175.383 177.300 -0.066 0.000 1.205 82 P CA 0.011 62.998 63.100 -0.189 0.000 0.771 82 P CB 0.102 31.683 31.700 -0.198 0.000 0.858 83 A N 1.786 124.552 122.820 -0.090 0.000 2.384 83 A HA 0.505 4.950 4.320 -0.090 -0.179 0.312 83 A C -2.078 175.540 177.584 0.057 0.000 1.113 83 A CA -2.026 49.945 52.037 -0.110 0.000 0.779 83 A CB 3.539 22.315 19.000 -0.373 0.000 1.307 83 A HN 0.381 8.386 8.150 -0.153 0.054 0.436 84 V N -1.016 118.960 119.914 0.102 0.000 2.656 84 V HA 0.225 4.782 4.120 0.375 -0.212 0.307 84 V C -1.506 174.767 176.094 0.299 0.000 1.051 84 V CA -1.347 61.114 62.300 0.269 0.000 0.893 84 V CB 3.292 35.237 31.823 0.203 0.000 0.999 84 V HN 0.108 8.158 8.190 -0.047 0.112 0.426 85 Y N 5.348 125.723 120.300 0.125 0.000 2.837 85 Y HA 0.269 5.018 4.550 0.077 -0.153 0.356 85 Y C -1.418 174.583 175.900 0.170 0.000 1.035 85 Y CA -2.207 55.954 58.100 0.101 0.000 1.165 85 Y CB 0.350 38.848 38.460 0.063 0.000 1.147 85 Y HN 1.105 9.513 8.280 0.463 0.150 0.628 86 F N 5.827 125.885 119.950 0.179 0.000 2.515 86 F HA 0.349 5.138 4.527 0.164 -0.163 0.353 86 F C -1.681 174.248 175.800 0.214 0.000 1.213 86 F CA -2.341 55.782 58.000 0.205 0.000 1.194 86 F CB -0.966 38.195 39.000 0.267 0.000 1.488 86 F HN 0.172 8.696 8.300 0.374 0.000 0.619 87 V N 0.118 120.065 119.914 0.055 0.000 3.165 87 V HA 0.404 4.332 4.120 -0.319 0.000 0.309 87 V C -2.567 173.596 176.094 0.115 0.000 1.267 87 V CA -3.018 59.249 62.300 -0.054 0.000 1.067 87 V CB 4.248 36.103 31.823 0.053 0.000 1.082 87 V HN 0.362 8.686 8.190 0.223 0.000 0.451 88 M N 0.217 119.825 119.600 0.013 0.000 2.211 88 M HA 0.425 4.946 4.480 -0.062 -0.078 0.356 88 M C -1.221 175.015 176.300 -0.107 0.000 1.216 88 M CA -2.468 52.788 55.300 -0.072 0.000 1.134 88 M CB 1.235 33.703 32.600 -0.220 0.000 1.564 88 M HN 0.319 8.593 8.290 -0.026 0.000 0.463 89 P HA 0.177 4.171 4.420 -0.710 0.000 0.237 89 P C -1.468 175.561 177.300 -0.451 0.000 1.723 89 P CA -0.925 61.657 63.100 -0.863 0.000 0.882 89 P CB -2.246 28.359 31.700 -1.825 0.000 1.810 90 T N -2.261 112.136 114.554 -0.261 0.000 2.882 90 T HA 0.038 4.260 4.350 -0.213 0.000 0.287 90 T C 1.396 176.010 174.700 -0.144 0.000 1.014 90 T CA -2.432 59.552 62.100 -0.193 0.000 1.049 90 T CB 1.586 70.362 68.868 -0.154 0.000 1.001 90 T HN -0.279 7.734 8.240 -0.203 0.105 0.525 91 E N 2.486 122.613 120.200 -0.121 0.000 2.108 91 E HA -0.585 3.710 4.350 -0.092 0.000 0.203 91 E C 1.991 178.548 176.600 -0.072 0.000 1.022 91 E CA 4.472 60.818 56.400 -0.090 0.000 0.823 91 E CB -0.653 29.001 29.700 -0.075 0.000 0.744 91 E HN 0.621 8.906 8.360 -0.124 0.000 0.456 92 E N -2.982 117.174 120.200 -0.074 0.000 2.051 92 E HA -0.305 4.010 4.350 -0.058 0.000 0.192 92 E C 2.232 178.803 176.600 -0.047 0.000 0.991 92 E CA 2.468 58.827 56.400 -0.068 0.000 0.799 92 E CB -0.814 28.828 29.700 -0.097 0.000 0.748 92 E HN 0.332 8.642 8.360 -0.083 0.001 0.449 93 N N 0.767 119.440 118.700 -0.044 0.000 2.043 93 N HA -0.242 4.513 4.740 0.026 0.000 0.193 93 N C 2.303 177.833 175.510 0.033 0.000 1.037 93 N CA 2.887 55.943 53.050 0.009 0.000 0.851 93 N CB -0.019 38.478 38.487 0.018 0.000 1.027 93 N HN -0.946 7.322 8.380 -0.067 0.072 0.422 94 I N -3.078 117.488 120.570 -0.007 0.000 2.300 94 I HA -0.412 3.788 4.170 0.049 0.000 0.252 94 I C 1.821 177.939 176.117 0.002 0.000 1.119 94 I CA 1.747 63.048 61.300 0.002 0.000 1.384 94 I CB -1.710 36.263 38.000 -0.046 0.000 1.062 94 I HN 0.505 8.684 8.210 -0.052 0.000 0.426 95 D N -1.101 119.295 120.400 -0.007 0.000 2.183 95 D HA -0.149 4.485 4.640 -0.011 0.000 0.203 95 D C 2.389 178.698 176.300 0.013 0.000 0.969 95 D CA 3.488 57.485 54.000 -0.005 0.000 0.842 95 D CB -0.344 40.449 40.800 -0.011 0.000 0.957 95 D HN -0.557 7.668 8.370 -0.017 0.135 0.484 96 R N 0.390 120.911 120.500 0.036 0.000 2.148 96 R HA -0.223 4.160 4.340 0.072 0.000 0.223 96 R C 2.183 178.530 176.300 0.078 0.000 1.088 96 R CA 2.699 58.845 56.100 0.077 0.000 0.985 96 R CB -0.349 30.016 30.300 0.108 0.000 0.880 96 R HN -0.288 7.878 8.270 0.030 0.122 0.451 97 L N 0.844 122.090 121.223 0.038 0.000 2.027 97 L HA -0.068 4.436 4.340 -0.118 -0.235 0.206 97 L C 2.361 179.152 176.870 -0.133 0.000 1.074 97 L CA 2.800 57.602 54.840 -0.063 0.000 0.745 97 L CB -0.831 41.210 42.059 -0.029 0.000 0.898 97 L HN 0.099 8.235 8.230 0.049 0.124 0.433 98 C N -2.468 116.787 119.300 -0.075 0.000 2.456 98 C HA -0.350 4.191 4.460 -0.123 -0.155 0.279 98 C C 2.159 177.114 174.990 -0.059 0.000 1.427 98 C CA 2.163 61.132 59.018 -0.081 0.000 1.778 98 C CB -0.586 27.124 27.740 -0.049 0.000 1.842 98 C HN -0.509 7.698 8.230 -0.038 0.000 0.531 99 Q N 0.091 119.878 119.800 -0.022 0.000 2.096 99 Q HA -0.278 4.066 4.340 0.007 0.000 0.197 99 Q C 1.496 177.514 176.000 0.031 0.000 0.964 99 Q CA 3.890 59.701 55.803 0.014 0.000 0.838 99 Q CB 0.173 28.938 28.738 0.046 0.000 0.906 99 Q HN -0.331 7.771 8.270 -0.011 0.161 0.444 100 D N -0.224 120.198 120.400 0.038 0.000 2.249 100 D HA -0.127 4.625 4.640 0.187 0.000 0.205 100 D C 2.135 178.392 176.300 -0.073 0.000 0.962 100 D CA 2.707 56.774 54.000 0.113 0.000 0.860 100 D CB -0.250 40.734 40.800 0.307 0.000 0.955 100 D HN 0.002 8.284 8.370 0.021 0.101 0.505 101 L N -1.489 119.546 121.223 -0.313 0.000 2.141 101 L HA -0.242 3.532 4.340 -0.943 0.000 0.209 101 L C 1.620 178.375 176.870 -0.192 0.000 1.094 101 L CA 2.588 57.133 54.840 -0.492 0.000 0.763 101 L CB -0.046 41.741 42.059 -0.453 0.000 0.908 101 L HN -0.067 8.010 8.230 -0.254 0.000 0.437 102 R N -4.599 115.845 120.500 -0.093 0.000 2.127 102 R HA -0.160 4.158 4.340 -0.036 0.000 0.217 102 R C 1.201 177.507 176.300 0.010 0.000 1.074 102 R CA 1.966 58.046 56.100 -0.033 0.000 0.991 102 R CB 0.318 30.604 30.300 -0.024 0.000 0.895 102 R HN -0.776 7.421 8.270 -0.092 0.018 0.450 103 N N -3.263 115.458 118.700 0.035 0.000 2.396 103 N HA -0.058 4.707 4.740 0.042 0.000 0.180 103 N C 0.012 175.575 175.510 0.089 0.000 1.028 103 N CA 0.984 54.072 53.050 0.062 0.000 0.893 103 N CB 0.647 39.185 38.487 0.085 0.000 0.967 103 N HN -0.648 7.665 8.380 0.027 0.083 0.440 104 Q N -5.588 114.302 119.800 0.150 0.000 2.494 104 Q HA -0.441 4.125 4.340 0.377 0.000 0.272 104 Q C 0.598 176.706 176.000 0.181 0.000 1.145 104 Q CA 0.749 56.686 55.803 0.224 0.000 0.943 104 Q CB -2.682 26.131 28.738 0.125 0.000 1.338 104 Q HN -0.443 7.872 8.270 0.127 0.032 0.492 105 L N -4.207 117.141 121.223 0.208 0.000 2.127 105 L HA -0.306 3.928 4.340 -0.177 0.000 0.211 105 L C -0.487 176.083 176.870 -0.500 0.000 1.089 105 L CA 3.146 57.915 54.840 -0.119 0.000 0.757 105 L CB 0.283 42.344 42.059 0.003 0.000 0.899 105 L HN -0.650 7.756 8.230 0.322 0.017 0.434 106 Y N -7.661 112.675 120.300 0.061 0.000 2.524 106 Y HA 0.297 4.917 4.550 -0.082 -0.119 0.347 106 Y C 0.412 176.125 175.900 -0.312 0.000 1.005 106 Y CA -2.365 55.629 58.100 -0.178 0.000 1.025 106 Y CB 2.182 40.475 38.460 -0.277 0.000 1.275 106 Y HN -0.600 7.943 8.280 0.483 0.027 0.460 107 E N 1.487 121.659 120.200 -0.047 0.000 2.058 107 E HA -0.355 4.033 4.350 0.062 0.000 0.194 107 E C -0.556 175.993 176.600 -0.087 0.000 0.997 107 E CA 3.544 59.940 56.400 -0.007 0.000 0.801 107 E CB 0.754 30.493 29.700 0.065 0.000 0.746 107 E HN 0.101 8.462 8.360 0.001 0.000 0.450 108 S N -4.613 110.953 115.700 -0.223 0.000 2.739 108 S HA 0.268 4.882 4.470 0.013 -0.136 0.306 108 S C -0.525 173.762 174.600 -0.521 0.000 1.115 108 S CA -1.318 56.783 58.200 -0.165 0.000 0.985 108 S CB 2.641 65.841 63.200 -0.001 0.000 1.133 108 S HN -0.928 7.261 8.310 -0.202 0.000 0.541 109 Y N -3.500 116.845 120.300 0.076 0.000 2.580 109 Y HA 0.147 4.819 4.550 0.069 -0.080 0.305 109 Y C -1.304 174.615 175.900 0.033 0.000 1.069 109 Y CA -0.896 57.200 58.100 -0.007 0.000 1.193 109 Y CB 1.058 39.385 38.460 -0.222 0.000 1.126 109 Y HN -0.144 8.237 8.280 0.168 0.000 0.610 110 Y N 3.849 124.210 120.300 0.102 0.000 2.683 110 Y HA -0.049 4.616 4.550 0.012 -0.108 0.355 110 Y C -1.043 174.887 175.900 0.049 0.000 1.199 110 Y CA 0.666 58.792 58.100 0.044 0.000 1.654 110 Y CB -0.985 37.490 38.460 0.026 0.000 1.361 110 Y HN 0.854 9.227 8.280 0.311 0.094 0.493 111 L N 7.885 128.985 121.223 -0.204 0.000 2.436 111 L HA 0.088 4.617 4.340 0.023 -0.175 0.265 111 L C -0.512 176.163 176.870 -0.325 0.000 1.168 111 L CA -0.011 54.695 54.840 -0.223 0.000 0.815 111 L CB 0.593 42.399 42.059 -0.422 0.000 1.109 111 L HN 0.182 8.238 8.230 -0.290 0.000 0.462 112 N N 0.596 119.199 118.700 -0.163 0.000 2.549 112 N HA 0.264 4.914 4.740 -0.150 0.000 0.290 112 N C -1.994 173.573 175.510 0.096 0.000 1.122 112 N CA -0.455 52.598 53.050 0.005 0.000 0.885 112 N CB 3.487 42.182 38.487 0.346 0.000 1.455 112 N HN 0.434 8.691 8.380 -0.084 0.073 0.521 113 F N 4.095 124.064 119.950 0.032 0.000 2.396 113 F HA 0.613 5.463 4.527 -0.038 -0.346 0.343 113 F C 1.295 176.964 175.800 -0.219 0.000 1.104 113 F CA -2.023 55.938 58.000 -0.065 0.000 1.161 113 F CB 0.920 39.867 39.000 -0.088 0.000 1.146 113 F HN -0.013 8.210 8.300 -0.127 0.000 0.522 114 I N -0.496 120.059 120.570 -0.024 0.000 2.584 114 I HA -0.174 3.671 4.170 -0.542 0.000 0.255 114 I C -0.347 175.595 176.117 -0.293 0.000 1.145 114 I CA 0.750 61.892 61.300 -0.263 0.000 1.462 114 I CB -0.295 37.611 38.000 -0.158 0.000 1.102 114 I HN -0.391 7.859 8.210 0.066 0.000 0.433 115 S N -2.085 113.468 115.700 -0.245 0.000 2.747 115 S HA -0.022 4.309 4.470 -0.232 0.000 0.300 115 S C -0.702 173.804 174.600 -0.157 0.000 1.121 115 S CA -1.655 56.402 58.200 -0.238 0.000 0.995 115 S CB 2.533 65.554 63.200 -0.299 0.000 1.113 115 S HN -0.653 7.529 8.310 -0.212 0.000 0.547 116 A N 0.631 123.377 122.820 -0.123 0.000 2.671 116 A HA 0.108 4.410 4.320 -0.030 0.000 0.306 116 A C -0.430 177.084 177.584 -0.116 0.000 1.473 116 A CA -0.611 51.384 52.037 -0.071 0.000 1.155 116 A CB -0.818 18.164 19.000 -0.030 0.000 1.123 116 A HN 0.327 8.401 8.150 -0.128 0.000 0.545 117 I N 1.690 122.170 120.570 -0.150 0.000 2.882 117 I HA -0.030 3.978 4.170 -0.269 0.000 0.286 117 I C -1.069 174.984 176.117 -0.107 0.000 1.139 117 I CA 0.178 61.343 61.300 -0.225 0.000 1.379 117 I CB 1.306 39.052 38.000 -0.424 0.000 1.410 117 I HN -0.462 7.690 8.210 -0.097 0.000 0.594 118 S N 5.348 120.982 115.700 -0.110 0.000 2.718 118 S HA 0.229 4.674 4.470 -0.041 0.000 0.300 118 S C 0.344 174.919 174.600 -0.041 0.000 1.117 118 S CA -1.103 57.060 58.200 -0.061 0.000 1.002 118 S CB 3.002 66.164 63.200 -0.063 0.000 1.092 118 S HN 0.007 8.226 8.310 -0.153 0.000 0.542 119 R N 1.197 121.683 120.500 -0.022 0.000 2.103 119 R HA -0.346 3.994 4.340 0.000 0.000 0.242 119 R C 2.480 178.769 176.300 -0.018 0.000 1.142 119 R CA 4.205 60.298 56.100 -0.011 0.000 0.960 119 R CB -0.256 30.039 30.300 -0.008 0.000 0.858 119 R HN 0.724 8.981 8.270 -0.021 0.000 0.439 120 S N -1.069 114.613 115.700 -0.030 0.000 2.351 120 S HA -0.263 4.192 4.470 -0.025 0.000 0.220 120 S C 2.047 176.622 174.600 -0.042 0.000 1.035 120 S CA 3.621 61.801 58.200 -0.033 0.000 1.031 120 S CB -0.406 62.770 63.200 -0.039 0.000 0.928 120 S HN -0.235 8.046 8.310 -0.033 0.010 0.433 121 K N 1.104 121.464 120.400 -0.065 0.000 2.147 121 K HA -0.253 4.126 4.320 -0.077 -0.106 0.205 121 K C 2.899 179.464 176.600 -0.058 0.000 1.049 121 K CA 2.932 59.165 56.287 -0.090 0.000 0.936 121 K CB -0.103 32.300 32.500 -0.160 0.000 0.722 121 K HN -0.833 7.373 8.250 -0.073 0.000 0.446 122 L N -0.257 120.950 121.223 -0.027 0.000 2.027 122 L HA -0.430 3.984 4.340 0.123 0.000 0.206 122 L C 1.727 178.619 176.870 0.037 0.000 1.074 122 L CA 3.883 58.753 54.840 0.050 0.000 0.745 122 L CB -0.146 41.949 42.059 0.060 0.000 0.898 122 L HN 0.582 8.584 8.230 -0.040 0.203 0.433 123 E N -0.483 119.722 120.200 0.008 0.000 2.160 123 E HA -0.480 3.873 4.350 0.004 0.000 0.195 123 E C 2.485 179.082 176.600 -0.004 0.000 0.991 123 E CA 3.637 60.037 56.400 0.000 0.000 0.810 123 E CB -0.412 29.284 29.700 -0.007 0.000 0.742 123 E HN 0.466 8.708 8.360 -0.002 0.117 0.466 124 D N -0.458 119.937 120.400 -0.008 0.000 2.097 124 D HA -0.243 4.386 4.640 -0.018 0.000 0.195 124 D C 2.505 178.801 176.300 -0.007 0.000 0.989 124 D CA 4.113 58.105 54.000 -0.013 0.000 0.827 124 D CB -0.320 40.467 40.800 -0.023 0.000 0.966 124 D HN -0.530 7.714 8.370 -0.011 0.120 0.456 125 I N -0.492 120.091 120.570 0.022 0.000 2.353 125 I HA -0.397 3.770 4.170 -0.005 0.000 0.248 125 I C 1.588 177.695 176.117 -0.017 0.000 1.119 125 I CA 3.218 64.533 61.300 0.025 0.000 1.417 125 I CB -0.038 38.046 38.000 0.141 0.000 1.078 125 I HN -0.899 7.256 8.210 0.039 0.078 0.421 126 A N 0.247 123.066 122.820 -0.002 0.000 1.883 126 A HA -0.353 3.948 4.320 -0.031 0.000 0.217 126 A C 1.958 179.523 177.584 -0.031 0.000 1.186 126 A CA 3.214 55.239 52.037 -0.019 0.000 0.624 126 A CB -0.623 18.374 19.000 -0.005 0.000 0.822 126 A HN 0.560 8.613 8.150 0.021 0.109 0.444 127 N N -2.191 116.493 118.700 -0.026 0.000 2.354 127 N HA -0.183 4.541 4.740 -0.028 0.000 0.179 127 N C 1.701 177.183 175.510 -0.046 0.000 1.021 127 N CA 2.645 55.677 53.050 -0.030 0.000 0.887 127 N CB 0.421 38.895 38.487 -0.022 0.000 0.974 127 N HN 0.131 8.389 8.380 -0.018 0.111 0.437 128 A N -0.193 122.595 122.820 -0.054 0.000 1.986 128 A HA -0.246 4.037 4.320 -0.063 0.000 0.220 128 A C 1.658 179.172 177.584 -0.116 0.000 1.171 128 A CA 2.762 54.752 52.037 -0.078 0.000 0.640 128 A CB -0.760 18.190 19.000 -0.082 0.000 0.811 128 A HN 0.268 8.162 8.150 -0.043 0.230 0.451 129 A N -2.423 120.323 122.820 -0.122 0.000 1.911 129 A HA -0.185 4.012 4.320 -0.204 0.000 0.212 129 A C 1.385 178.922 177.584 -0.078 0.000 1.189 129 A CA 2.045 53.997 52.037 -0.142 0.000 0.639 129 A CB -0.056 18.860 19.000 -0.140 0.000 0.839 129 A HN -0.622 7.440 8.150 -0.099 0.028 0.449 130 L N -1.238 119.954 121.223 -0.052 0.000 2.197 130 L HA -0.444 3.884 4.340 -0.020 0.000 0.215 130 L C 2.054 178.908 176.870 -0.026 0.000 1.095 130 L CA 2.630 57.453 54.840 -0.029 0.000 0.764 130 L CB -0.817 41.229 42.059 -0.022 0.000 0.897 130 L HN -0.504 7.620 8.230 -0.053 0.074 0.436 131 A N -1.740 121.059 122.820 -0.036 0.000 1.972 131 A HA -0.339 3.968 4.320 -0.021 0.000 0.219 131 A C 0.447 178.018 177.584 -0.023 0.000 1.169 131 A CA 2.231 54.251 52.037 -0.029 0.000 0.635 131 A CB -0.059 18.920 19.000 -0.035 0.000 0.810 131 A HN -0.148 7.933 8.150 -0.048 0.040 0.446 132 A N -6.017 116.785 122.820 -0.031 0.000 2.419 132 A HA 0.028 4.346 4.320 -0.004 0.000 0.233 132 A C -0.739 176.847 177.584 0.003 0.000 1.217 132 A CA -0.724 51.305 52.037 -0.013 0.000 0.944 132 A CB 1.892 20.880 19.000 -0.019 0.000 1.025 132 A HN -0.245 7.737 8.150 -0.048 0.139 0.524 133 N N -1.902 116.795 118.700 -0.005 0.000 2.783 133 N HA -0.423 4.320 4.740 0.005 0.000 0.247 133 N C -1.822 173.711 175.510 0.038 0.000 1.089 133 N CA 0.925 53.982 53.050 0.013 0.000 0.690 133 N CB -0.671 37.829 38.487 0.021 0.000 0.991 133 N HN 0.403 8.561 8.380 -0.022 0.209 0.552 134 A N -2.268 120.569 122.820 0.028 0.000 2.331 134 A HA 0.066 4.482 4.320 0.159 0.000 0.283 134 A C -0.730 176.934 177.584 0.133 0.000 1.142 134 A CA -0.411 51.693 52.037 0.113 0.000 0.812 134 A CB 1.443 20.491 19.000 0.079 0.000 1.074 134 A HN -0.826 7.310 8.150 -0.023 0.000 0.497 135 V N 3.908 123.936 119.914 0.191 0.000 2.409 135 V HA -0.128 4.057 4.120 0.108 0.000 0.270 135 V C -0.869 175.346 176.094 0.202 0.000 1.019 135 V CA 0.822 63.218 62.300 0.159 0.000 1.066 135 V CB -1.128 30.782 31.823 0.143 0.000 1.021 135 V HN 0.491 8.805 8.190 0.206 0.000 0.476 136 T N 4.377 118.999 114.554 0.113 0.000 2.901 136 T HA 0.325 4.866 4.350 0.147 -0.102 0.293 136 T C -1.103 173.595 174.700 -0.005 0.000 1.084 136 T CA -2.175 59.969 62.100 0.073 0.000 1.008 136 T CB 2.652 71.510 68.868 -0.017 0.000 1.170 136 T HN -0.263 8.019 8.240 0.070 0.000 0.509 137 Q N 0.473 120.214 119.800 -0.098 0.000 2.331 137 Q HA 0.194 4.452 4.340 -0.137 0.000 0.249 137 Q C -1.990 173.763 176.000 -0.412 0.000 0.913 137 Q CA -0.860 54.822 55.803 -0.202 0.000 0.874 137 Q CB 2.769 31.415 28.738 -0.154 0.000 1.384 137 Q HN 0.062 8.268 8.270 -0.107 0.000 0.427 138 V N 3.592 123.303 119.914 -0.338 0.000 2.405 138 V HA -0.057 3.859 4.120 -0.548 -0.125 0.264 138 V C -0.161 175.695 176.094 -0.397 0.000 1.048 138 V CA -0.988 61.058 62.300 -0.423 0.000 0.966 138 V CB -1.480 30.153 31.823 -0.317 0.000 1.015 138 V HN 0.292 8.346 8.190 -0.227 0.000 0.477 139 A N 8.968 131.487 122.820 -0.503 0.000 2.251 139 A HA 0.068 4.181 4.320 -0.344 0.000 0.278 139 A C -0.674 176.843 177.584 -0.112 0.000 1.206 139 A CA -0.216 51.614 52.037 -0.345 0.000 0.822 139 A CB 1.188 19.993 19.000 -0.325 0.000 1.187 139 A HN 0.849 8.511 8.150 -0.591 0.134 0.504 140 K N -1.468 118.937 120.400 0.009 0.000 2.120 140 K HA -0.094 4.267 4.320 0.068 0.000 0.245 140 K C -1.068 175.629 176.600 0.162 0.000 1.024 140 K CA 0.167 56.512 56.287 0.097 0.000 0.906 140 K CB 0.492 33.073 32.500 0.135 0.000 1.051 140 K HN 0.146 8.401 8.250 0.008 0.000 0.491 141 V N -1.703 118.295 119.914 0.140 0.000 2.732 141 V HA 0.089 4.220 4.120 -0.248 -0.160 0.310 141 V C -0.656 175.503 176.094 0.109 0.000 1.053 141 V CA -0.965 61.321 62.300 -0.024 0.000 0.957 141 V CB 1.624 33.414 31.823 -0.055 0.000 1.018 141 V HN -0.310 7.970 8.190 0.149 0.000 0.452 142 F N -0.927 118.978 119.950 -0.075 0.000 2.549 142 F HA 0.389 4.820 4.527 -0.160 0.000 0.275 142 F C 0.689 176.031 175.800 -0.764 0.000 0.990 142 F CA -0.457 57.374 58.000 -0.281 0.000 1.274 142 F CB 0.687 39.632 39.000 -0.092 0.000 1.064 142 F HN 0.075 7.688 8.300 -1.146 0.000 0.715 143 D N -0.773 119.377 120.400 -0.417 0.000 2.392 143 D HA -0.142 4.415 4.640 -0.210 -0.043 0.228 143 D C 0.984 177.068 176.300 -0.359 0.000 1.003 143 D CA 1.996 55.827 54.000 -0.283 0.000 0.917 143 D CB -0.910 39.861 40.800 -0.048 0.000 0.890 143 D HN 0.158 8.166 8.370 -0.603 0.000 0.532 144 Q N -1.801 117.720 119.800 -0.465 0.000 2.297 144 Q HA -0.197 4.061 4.340 -0.137 0.000 0.208 144 Q C 0.825 176.821 176.000 -0.008 0.000 0.981 144 Q CA 2.421 58.118 55.803 -0.177 0.000 0.876 144 Q CB -0.027 28.718 28.738 0.012 0.000 0.921 144 Q HN 0.336 8.174 8.270 -0.568 0.091 0.446 145 Y N -6.393 113.937 120.300 0.050 0.000 2.535 145 Y HA 0.104 4.675 4.550 0.036 0.000 0.264 145 Y C -0.716 175.223 175.900 0.065 0.000 1.087 145 Y CA -0.852 57.279 58.100 0.052 0.000 1.285 145 Y CB 1.042 39.536 38.460 0.057 0.000 1.200 145 Y HN -0.723 6.866 8.280 -1.073 0.047 0.514 146 L N -2.347 118.885 121.223 0.016 0.000 2.170 146 L HA 0.282 4.682 4.340 0.101 0.000 0.247 146 L C -0.737 176.184 176.870 0.085 0.000 1.078 146 L CA -1.451 53.434 54.840 0.075 0.000 0.936 146 L CB 1.097 43.222 42.059 0.110 0.000 1.528 146 L HN -0.803 7.198 8.230 -0.225 0.094 0.455 147 N N 0.000 118.776 118.700 0.127 0.000 1.763 147 N HA 0.000 4.811 4.740 0.118 0.000 0.220 147 N CA 0.000 53.177 53.050 0.211 0.000 0.885 147 N CB 0.000 38.669 38.487 0.304 0.000 1.341 147 N HN 0.000 8.441 8.380 0.102 0.000 0.667