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 1ghw_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 4.212 4.170 0.070 0.000 0.288 16 I C 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.775 125.725 119.914 0.060 0.000 2.435 17 V HA 0.328 4.631 4.120 0.045 -0.156 0.290 17 V C 0.215 176.343 176.094 0.056 0.000 1.030 17 V CA -1.584 60.748 62.300 0.053 0.000 0.881 17 V CB 1.594 33.450 31.823 0.054 0.000 0.983 17 V HN 0.714 8.947 8.190 0.071 0.000 0.445 18 E N 2.155 122.381 120.200 0.043 0.000 2.416 18 E HA -0.411 3.955 4.350 0.028 0.000 0.249 18 E C -1.052 175.575 176.600 0.044 0.000 1.124 18 E CA 1.080 57.503 56.400 0.039 0.000 0.732 18 E CB -2.428 27.296 29.700 0.041 0.000 1.286 18 E HN 0.951 9.333 8.360 0.036 0.000 0.394 19 G N -3.820 105.002 108.800 0.036 0.000 2.820 19 G HA2 0.471 4.468 3.960 0.039 0.000 0.291 19 G HA3 0.471 4.473 3.960 0.023 -0.029 0.291 19 G C -1.608 173.301 174.900 0.015 0.000 1.323 19 G CA -1.061 44.057 45.100 0.029 0.000 1.055 19 G HN -0.454 7.855 8.290 0.032 0.000 0.520 20 S N -1.492 114.211 115.700 0.005 0.000 2.704 20 S HA 0.296 4.770 4.470 0.007 0.000 0.296 20 S C -1.449 173.145 174.600 -0.010 0.000 1.138 20 S CA -1.320 56.882 58.200 0.003 0.000 0.875 20 S CB 3.079 66.284 63.200 0.009 0.000 1.151 20 S HN 0.315 8.625 8.310 0.000 0.000 0.500 21 D N 0.880 121.279 120.400 -0.001 0.000 2.382 21 D HA -0.080 4.832 4.640 -0.036 -0.294 0.245 21 D C 0.175 176.480 176.300 0.008 0.000 1.120 21 D CA 1.049 55.047 54.000 -0.004 0.000 0.890 21 D CB 0.600 41.418 40.800 0.030 0.000 1.201 21 D HN 0.145 8.520 8.370 0.008 0.000 0.433 22 A N 3.795 126.617 122.820 0.003 0.000 2.272 22 A HA 0.036 4.342 4.320 -0.024 0.000 0.275 22 A C -0.696 176.950 177.584 0.103 0.000 1.096 22 A CA -0.780 51.262 52.037 0.008 0.000 0.822 22 A CB 1.854 20.822 19.000 -0.054 0.000 1.088 22 A HN 0.558 8.589 8.150 -0.041 0.095 0.495 23 E N -1.341 118.869 120.200 0.018 0.000 2.280 23 E HA 0.112 4.458 4.350 -0.006 0.000 0.261 23 E C -0.572 175.977 176.600 -0.085 0.000 1.088 23 E CA -1.750 54.636 56.400 -0.023 0.000 0.915 23 E CB 1.188 30.858 29.700 -0.050 0.000 1.141 23 E HN -0.041 8.299 8.360 -0.033 0.000 0.433 24 I N 0.611 121.078 120.570 -0.171 0.000 2.556 24 I HA -0.125 3.860 4.170 -0.309 0.000 0.284 24 I C 1.143 177.216 176.117 -0.073 0.000 1.114 24 I CA 0.688 61.870 61.300 -0.197 0.000 1.418 24 I CB -0.523 37.377 38.000 -0.166 0.000 1.394 24 I HN 0.201 8.321 8.210 -0.149 0.000 0.552 25 G N 4.775 113.559 108.800 -0.027 0.000 2.155 25 G HA2 -0.410 3.515 3.960 -0.058 0.000 0.257 25 G HA3 -0.410 3.490 3.960 -0.099 0.000 0.257 25 G C -0.062 174.688 174.900 -0.251 0.000 0.983 25 G CA 0.749 45.791 45.100 -0.096 0.000 0.676 25 G HN 0.167 8.460 8.290 0.005 0.000 0.528 26 M N -1.039 118.411 119.600 -0.250 0.000 2.175 26 M HA -0.224 4.071 4.480 -0.308 0.000 0.264 26 M C -0.472 175.455 176.300 -0.621 0.000 1.063 26 M CA 2.662 57.757 55.300 -0.341 0.000 1.119 26 M CB 0.829 33.288 32.600 -0.235 0.000 1.377 26 M HN -0.694 7.440 8.290 -0.173 0.052 0.415 27 S N -3.784 111.512 115.700 -0.674 0.000 2.128 27 S HA 0.484 3.880 4.470 -1.790 0.000 0.157 27 S C -1.776 172.135 174.600 -1.150 0.000 1.650 27 S CA -2.131 55.383 58.200 -1.144 0.000 1.269 27 S CB 0.453 63.293 63.200 -0.601 0.000 1.227 27 S HN -0.101 7.932 8.310 -0.462 0.000 0.405 28 P HA 0.134 4.490 4.420 -0.293 -0.112 0.231 28 P C -0.143 176.984 177.300 -0.288 0.000 1.158 28 P CA 1.551 64.341 63.100 -0.517 0.000 0.763 28 P CB 0.027 31.509 31.700 -0.363 0.000 0.805 29 W N -5.461 115.830 121.300 -0.015 0.000 3.278 29 W HA 0.327 5.057 4.660 0.020 -0.058 0.308 29 W C -0.815 175.729 176.519 0.042 0.000 1.253 29 W CA -3.392 53.959 57.345 0.009 0.000 1.759 29 W CB -1.345 28.109 29.460 -0.010 0.000 1.093 29 W HN -0.474 6.595 8.180 -1.698 0.092 0.648 30 Q N 2.674 122.502 119.800 0.048 0.000 2.311 30 Q HA 0.062 4.537 4.340 0.226 0.000 0.272 30 Q C -1.143 174.993 176.000 0.226 0.000 1.012 30 Q CA 0.499 56.379 55.803 0.128 0.000 0.891 30 Q CB 0.342 29.027 28.738 -0.089 0.000 1.201 30 Q HN -0.214 7.729 8.270 -0.269 0.166 0.391 31 V N 4.732 124.815 119.914 0.282 0.000 2.960 31 V HA 0.365 4.767 4.120 0.279 -0.114 0.315 31 V C -1.251 175.084 176.094 0.402 0.000 1.087 31 V CA -1.888 60.590 62.300 0.297 0.000 0.982 31 V CB 3.674 35.636 31.823 0.232 0.000 1.039 31 V HN 0.112 8.460 8.190 0.264 0.000 0.437 32 M N 3.181 122.960 119.600 0.298 0.000 2.253 32 M HA 0.411 5.228 4.480 0.367 -0.116 0.314 32 M C -2.080 174.328 176.300 0.179 0.000 1.019 32 M CA -1.104 54.336 55.300 0.233 0.000 0.932 32 M CB 3.462 36.001 32.600 -0.102 0.000 1.606 32 M HN -0.154 8.261 8.290 0.209 0.000 0.430 33 L N 6.245 127.581 121.223 0.189 0.000 2.265 33 L HA 0.509 5.087 4.340 0.155 -0.145 0.288 33 L C -1.743 175.243 176.870 0.193 0.000 1.058 33 L CA -0.761 54.173 54.840 0.157 0.000 0.809 33 L CB 0.640 42.764 42.059 0.108 0.000 1.179 33 L HN 0.730 9.084 8.230 0.206 0.000 0.429 34 F N 5.629 125.579 119.950 0.001 0.000 2.522 34 F HA 0.821 5.501 4.527 -0.025 -0.168 0.324 34 F C -2.100 173.692 175.800 -0.013 0.000 1.077 34 F CA -2.061 55.927 58.000 -0.020 0.000 0.944 34 F CB 4.546 43.523 39.000 -0.037 0.000 1.175 34 F HN 0.995 9.448 8.300 0.255 0.000 0.468 35 R N 2.880 123.048 120.500 -0.553 0.000 2.751 35 R HA 0.640 5.036 4.340 -0.161 -0.152 0.217 35 R C -0.034 176.037 176.300 -0.381 0.000 1.436 35 R CA -2.432 53.465 56.100 -0.339 0.000 1.006 35 R CB 3.153 33.272 30.300 -0.303 0.000 2.065 35 R HN 0.733 8.271 8.270 -1.046 0.104 0.525 36 S N -0.853 114.789 115.700 -0.096 0.000 2.488 36 S HA 0.146 4.632 4.470 -0.084 -0.067 0.278 36 S C -0.958 173.589 174.600 -0.087 0.000 1.259 36 S CA -0.713 57.438 58.200 -0.080 0.000 1.061 36 S CB 0.081 63.252 63.200 -0.048 0.000 0.910 36 S HN -0.342 7.913 8.310 -0.093 0.000 0.491 37 P HA -0.037 4.337 4.420 -0.076 0.000 0.269 37 P C -1.821 175.368 177.300 -0.185 0.000 1.215 37 P CA -0.374 62.664 63.100 -0.103 0.000 0.780 37 P CB 0.777 32.427 31.700 -0.083 0.000 0.898 38 Q N 0.297 119.993 119.800 -0.174 0.000 2.296 38 Q HA 0.116 4.497 4.340 -0.535 -0.362 0.263 38 Q C -0.667 175.039 176.000 -0.491 0.000 1.026 38 Q CA -0.003 55.586 55.803 -0.358 0.000 0.912 38 Q CB 0.738 29.486 28.738 0.016 0.000 1.198 38 Q HN 0.236 8.449 8.270 -0.095 0.000 0.407 39 E N 1.634 121.291 120.200 -0.906 0.000 2.407 39 E HA 0.242 4.430 4.350 -0.270 0.000 0.279 39 E C -2.204 174.118 176.600 -0.463 0.000 1.012 39 E CA -1.929 54.173 56.400 -0.497 0.000 0.800 39 E CB 2.812 32.376 29.700 -0.228 0.000 1.276 39 E HN 0.030 7.643 8.360 -1.245 0.000 0.452 40 L N 1.788 122.959 121.223 -0.087 0.000 2.361 40 L HA 0.020 4.450 4.340 0.149 0.000 0.278 40 L C -1.032 175.846 176.870 0.013 0.000 1.113 40 L CA 0.959 55.835 54.840 0.059 0.000 0.849 40 L CB -0.068 42.054 42.059 0.105 0.000 1.155 40 L HN 0.452 8.665 8.230 -0.029 0.000 0.452 41 L N 6.938 128.178 121.223 0.028 0.000 2.347 41 L HA 0.231 4.574 4.340 0.006 0.000 0.196 41 L C -0.322 176.588 176.870 0.068 0.000 1.072 41 L CA 1.255 56.109 54.840 0.022 0.000 0.817 41 L CB 2.558 44.615 42.059 -0.003 0.000 1.029 41 L HN 0.296 8.564 8.230 0.064 0.000 0.478 42 c N -6.737 111.923 118.600 0.101 0.000 3.272 42 c HA 0.287 5.065 4.570 0.130 -0.130 0.363 42 c C -1.658 172.545 174.090 0.188 0.000 1.514 42 c CA -0.965 55.435 56.329 0.119 0.000 1.185 42 c CB 3.708 46.247 42.510 0.049 0.000 1.716 42 c HN -0.771 7.527 8.230 0.114 0.000 0.440 43 G N -1.867 107.045 108.800 0.188 0.000 2.552 43 G HA2 0.803 5.098 3.960 0.332 0.000 0.324 43 G HA3 0.803 4.894 3.960 0.217 0.000 0.324 43 G C -3.042 171.972 174.900 0.191 0.000 1.217 43 G CA -1.506 43.738 45.100 0.240 0.000 0.989 43 G HN 0.555 8.931 8.290 0.143 0.000 0.490 44 A N -3.076 119.870 122.820 0.210 0.000 2.511 44 A HA 0.990 5.695 4.320 0.174 -0.280 0.293 44 A C -2.425 175.290 177.584 0.217 0.000 1.098 44 A CA -0.470 51.683 52.037 0.193 0.000 0.643 44 A CB 2.865 21.974 19.000 0.182 0.000 1.302 44 A HN -0.412 7.881 8.150 0.238 0.000 0.446 45 S N -2.466 113.364 115.700 0.216 0.000 2.569 45 S HA 0.931 5.777 4.470 0.283 -0.207 0.280 45 S C -0.847 173.890 174.600 0.229 0.000 1.111 45 S CA -1.950 56.394 58.200 0.240 0.000 0.887 45 S CB 3.826 67.145 63.200 0.198 0.000 1.095 45 S HN 0.435 8.868 8.310 0.205 0.000 0.476 46 L N 3.612 124.986 121.223 0.251 0.000 2.260 46 L HA 0.388 4.861 4.340 0.222 0.000 0.289 46 L C -0.541 176.434 176.870 0.176 0.000 1.057 46 L CA -0.422 54.551 54.840 0.221 0.000 0.811 46 L CB 1.308 43.498 42.059 0.220 0.000 1.184 46 L HN 0.297 8.717 8.230 0.317 0.000 0.429 47 I N -0.820 119.858 120.570 0.179 0.000 4.035 47 I HA 0.501 4.710 4.170 0.065 0.000 0.321 47 I C -0.811 175.391 176.117 0.142 0.000 1.289 47 I CA -0.607 60.768 61.300 0.125 0.000 1.236 47 I CB 1.556 39.631 38.000 0.125 0.000 1.076 47 I HN 0.270 8.617 8.210 0.228 0.000 0.418 48 S N -0.764 115.071 115.700 0.225 0.000 2.790 48 S HA 0.157 4.756 4.470 0.216 0.000 0.292 48 S C -1.479 173.330 174.600 0.348 0.000 1.197 48 S CA -0.726 57.637 58.200 0.271 0.000 0.851 48 S CB 2.416 65.816 63.200 0.332 0.000 1.217 48 S HN -0.802 7.663 8.310 0.258 0.000 0.526 49 D N -3.774 116.850 120.400 0.373 0.000 2.355 49 D HA -0.054 4.898 4.640 0.520 0.000 0.218 49 D C 0.568 176.953 176.300 0.142 0.000 1.004 49 D CA 1.798 55.981 54.000 0.305 0.000 0.880 49 D CB 0.077 40.884 40.800 0.011 0.000 0.911 49 D HN 0.257 8.825 8.370 0.330 0.000 0.528 50 R N -2.571 118.000 120.500 0.117 0.000 2.521 50 R HA 0.328 4.618 4.340 -0.084 0.000 0.289 50 R C -1.812 174.339 176.300 -0.248 0.000 0.936 50 R CA -0.155 55.884 56.100 -0.101 0.000 1.089 50 R CB 2.245 32.395 30.300 -0.250 0.000 1.348 50 R HN -0.176 8.169 8.270 0.220 0.058 0.536 51 W N -1.652 119.711 121.300 0.105 0.000 2.632 51 W HA 0.661 5.574 4.660 0.105 -0.191 0.328 51 W C -1.326 175.261 176.519 0.114 0.000 1.044 51 W CA -0.755 56.650 57.345 0.101 0.000 1.225 51 W CB 2.987 32.492 29.460 0.075 0.000 1.396 51 W HN -0.455 7.927 8.180 0.338 0.000 0.499 52 V N 2.349 122.488 119.914 0.376 0.000 2.680 52 V HA 0.882 5.362 4.120 0.262 -0.202 0.309 52 V C -1.938 174.335 176.094 0.299 0.000 1.052 52 V CA -1.545 60.923 62.300 0.280 0.000 0.908 52 V CB 3.261 35.207 31.823 0.205 0.000 1.001 52 V HN 0.875 9.304 8.190 0.399 0.000 0.431 53 L N 6.878 128.250 121.223 0.250 0.000 2.329 53 L HA 0.875 5.526 4.340 0.267 -0.150 0.279 53 L C -1.717 175.273 176.870 0.201 0.000 1.014 53 L CA -1.462 53.520 54.840 0.236 0.000 0.814 53 L CB 3.483 45.669 42.059 0.211 0.000 1.257 53 L HN 0.455 8.824 8.230 0.230 0.000 0.424 54 T N 3.916 118.580 114.554 0.183 0.000 2.645 54 T HA 0.488 5.105 4.350 0.135 -0.186 0.300 54 T C -2.337 172.415 174.700 0.087 0.000 1.210 54 T CA -2.837 59.339 62.100 0.127 0.000 1.034 54 T CB 1.892 70.822 68.868 0.104 0.000 1.537 54 T HN 0.471 8.835 8.240 0.207 0.000 0.492 55 A N -0.423 122.401 122.820 0.007 0.000 2.301 55 A HA 0.509 4.985 4.320 -0.000 -0.157 0.312 55 A C 0.255 177.743 177.584 -0.160 0.000 1.182 55 A CA -1.660 50.341 52.037 -0.060 0.000 0.826 55 A CB 1.522 20.453 19.000 -0.114 0.000 1.134 55 A HN 0.404 8.548 8.150 -0.010 0.000 0.501 56 A N 5.296 127.971 122.820 -0.241 0.000 1.972 56 A HA -0.277 3.904 4.320 -0.231 0.000 0.219 56 A C 1.182 178.554 177.584 -0.354 0.000 1.169 56 A CA 3.027 54.811 52.037 -0.422 0.000 0.635 56 A CB -0.610 17.793 19.000 -0.995 0.000 0.810 56 A HN 0.836 8.850 8.150 -0.213 0.008 0.446 57 H N -4.760 114.171 119.070 -0.232 0.000 2.561 57 H HA -0.080 4.790 4.556 0.152 -0.222 0.278 57 H C 1.338 176.688 175.328 0.037 0.000 1.014 57 H CA 1.987 58.062 56.048 0.046 0.000 1.211 57 H CB -1.235 28.633 29.762 0.176 0.000 1.365 57 H HN 0.183 8.682 8.280 -0.170 -0.321 0.594 58 c N -2.458 115.967 118.600 -0.293 0.000 2.468 58 c HA -0.076 4.402 4.570 -0.153 0.000 0.277 58 c C -0.320 173.738 174.090 -0.054 0.000 1.400 58 c CA 1.902 58.116 56.329 -0.191 0.000 1.770 58 c CB -1.239 41.159 42.510 -0.188 0.000 1.905 58 c HN -0.624 7.221 8.230 -0.339 0.182 0.519 59 L N -3.737 117.459 121.223 -0.046 0.000 2.298 59 L HA 0.412 4.741 4.340 -0.018 0.000 0.268 59 L C 0.102 176.967 176.870 -0.008 0.000 1.010 59 L CA -1.257 53.570 54.840 -0.021 0.000 0.812 59 L CB 1.742 43.788 42.059 -0.021 0.000 1.331 59 L HN -0.481 7.529 8.230 -0.077 0.173 0.450 60 T N 0.851 115.384 114.554 -0.035 0.000 2.936 60 T HA 0.304 4.627 4.350 -0.047 0.000 0.282 60 T C 0.699 175.377 174.700 -0.037 0.000 1.003 60 T CA -2.016 60.060 62.100 -0.040 0.000 1.005 60 T CB 1.591 70.435 68.868 -0.040 0.000 1.097 60 T HN 0.416 8.972 8.240 -0.034 -0.337 0.532 61 E N 5.224 125.396 120.200 -0.046 0.000 2.095 61 E HA -0.491 3.838 4.350 -0.036 0.000 0.212 61 E C 1.862 178.447 176.600 -0.025 0.000 1.044 61 E CA 3.432 59.808 56.400 -0.040 0.000 0.857 61 E CB -0.760 28.909 29.700 -0.053 0.000 0.764 61 E HN 0.655 8.980 8.360 -0.058 0.000 0.462 62 N N -2.664 116.019 118.700 -0.028 0.000 2.503 62 N HA -0.261 4.468 4.740 -0.018 0.000 0.189 62 N C 0.112 175.611 175.510 -0.019 0.000 1.048 62 N CA 2.425 55.462 53.050 -0.022 0.000 0.905 62 N CB -0.723 37.750 38.487 -0.024 0.000 0.951 62 N HN 0.240 8.599 8.380 -0.034 0.000 0.446 63 D N -2.479 117.908 120.400 -0.022 0.000 2.389 63 D HA 0.110 4.733 4.640 -0.028 0.000 0.206 63 D C -1.065 175.222 176.300 -0.021 0.000 1.055 63 D CA 0.954 54.938 54.000 -0.027 0.000 0.856 63 D CB 1.144 41.923 40.800 -0.035 0.000 0.957 63 D HN 0.025 8.187 8.370 -0.024 0.194 0.509 64 L N -2.128 119.092 121.223 -0.005 0.000 2.322 64 L HA 0.769 5.278 4.340 0.014 -0.160 0.269 64 L C -1.172 175.727 176.870 0.049 0.000 1.012 64 L CA -1.075 53.777 54.840 0.019 0.000 0.815 64 L CB 2.818 44.890 42.059 0.021 0.000 1.295 64 L HN -0.385 7.681 8.230 -0.007 0.160 0.438 65 L N -1.032 120.248 121.223 0.094 0.000 2.434 65 L HA 0.546 5.044 4.340 0.075 -0.113 0.260 65 L C -2.286 174.661 176.870 0.129 0.000 0.983 65 L CA -0.981 53.928 54.840 0.115 0.000 0.820 65 L CB 5.549 47.715 42.059 0.179 0.000 1.361 65 L HN 0.275 8.570 8.230 0.109 0.000 0.410 66 V N 3.502 123.473 119.914 0.095 0.000 2.448 66 V HA 0.556 4.936 4.120 0.119 -0.188 0.295 66 V C -1.497 174.638 176.094 0.069 0.000 1.025 66 V CA -1.193 61.165 62.300 0.097 0.000 0.859 66 V CB 2.316 34.192 31.823 0.089 0.000 0.988 66 V HN 0.463 8.697 8.190 0.074 0.000 0.431 67 R N 7.383 127.913 120.500 0.050 0.000 2.310 67 R HA 0.704 5.228 4.340 0.002 -0.183 0.324 67 R C -0.758 175.569 176.300 0.046 0.000 0.955 67 R CA -1.401 54.694 56.100 -0.008 0.000 0.830 67 R CB 1.338 31.552 30.300 -0.143 0.000 1.154 67 R HN 0.614 8.928 8.270 0.073 0.000 0.458 68 I N 1.463 122.072 120.570 0.066 0.000 2.562 68 I HA 0.246 4.505 4.170 0.149 0.000 0.301 68 I C 0.162 176.334 176.117 0.091 0.000 1.003 68 I CA -1.732 59.634 61.300 0.111 0.000 1.127 68 I CB 2.145 40.222 38.000 0.128 0.000 1.304 68 I HN 0.766 8.902 8.210 0.051 0.105 0.446 69 G N 3.608 112.479 108.800 0.119 0.000 2.132 69 G HA2 -0.456 3.791 3.960 0.134 0.000 0.228 69 G HA3 -0.456 3.559 3.960 0.091 0.000 0.228 69 G C -1.097 173.840 174.900 0.062 0.000 1.000 69 G CA 0.067 45.229 45.100 0.104 0.000 0.693 69 G HN 0.456 8.834 8.290 0.146 0.000 0.515 70 K N -2.010 118.474 120.400 0.140 0.000 2.109 70 K HA 0.162 4.595 4.320 0.023 -0.098 0.243 70 K C -1.873 174.942 176.600 0.358 0.000 1.006 70 K CA -0.231 56.150 56.287 0.157 0.000 0.917 70 K CB 1.413 33.932 32.500 0.031 0.000 1.081 70 K HN -0.463 7.910 8.250 0.205 0.000 0.468 71 H N -0.262 118.925 119.070 0.195 0.000 1.837 71 H HA 0.224 4.928 4.556 0.247 0.000 0.168 71 H C 0.262 175.776 175.328 0.310 0.000 0.966 71 H CA 0.917 57.092 56.048 0.212 0.000 1.037 71 H CB 3.335 33.115 29.762 0.030 0.000 1.008 71 H HN 0.342 9.157 8.280 0.188 -0.423 0.340 72 S N -0.103 115.665 115.700 0.114 0.000 2.564 72 S HA 0.069 4.712 4.470 -0.016 -0.182 0.278 72 S C 0.759 175.294 174.600 -0.109 0.000 1.333 72 S CA 0.487 58.689 58.200 0.003 0.000 1.048 72 S CB 1.007 64.203 63.200 -0.007 0.000 0.900 72 S HN -0.491 8.322 8.310 0.163 -0.406 0.505 73 R N 6.362 126.776 120.500 -0.143 0.000 2.066 73 R HA -0.097 3.615 4.340 -1.047 0.000 0.224 73 R C 1.211 177.323 176.300 -0.314 0.000 1.122 73 R CA 2.631 58.470 56.100 -0.435 0.000 0.974 73 R CB 0.397 30.608 30.300 -0.148 0.000 0.871 73 R HN 0.726 8.876 8.270 -0.031 0.101 0.435 74 T N -5.861 108.604 114.554 -0.148 0.000 3.065 74 T HA 0.030 4.324 4.350 -0.093 0.000 0.252 74 T C 0.460 175.109 174.700 -0.085 0.000 1.099 74 T CA 0.067 62.111 62.100 -0.092 0.000 1.063 74 T CB 0.651 69.501 68.868 -0.029 0.000 0.948 74 T HN -0.068 8.113 8.240 -0.097 0.000 0.506 75 R N 1.251 121.695 120.500 -0.093 0.000 2.486 75 R HA 0.242 4.569 4.340 -0.023 0.000 0.286 75 R C -1.294 174.960 176.300 -0.076 0.000 0.999 75 R CA -1.692 54.373 56.100 -0.058 0.000 0.993 75 R CB 0.936 31.209 30.300 -0.046 0.000 1.084 75 R HN -0.762 7.444 8.270 -0.107 0.000 0.487 76 Y N 4.044 124.264 120.300 -0.134 0.000 2.488 76 Y HA 0.259 4.849 4.550 -0.191 -0.155 0.385 76 Y C 0.341 176.175 175.900 -0.110 0.000 1.371 76 Y CA -0.606 57.407 58.100 -0.146 0.000 1.712 76 Y CB 1.545 39.931 38.460 -0.123 0.000 1.715 76 Y HN 0.144 8.481 8.280 0.095 0.000 0.607 77 R N 0.736 120.852 120.500 -0.639 0.000 2.563 77 R HA 0.232 4.132 4.340 -0.733 0.000 0.262 77 R C -0.798 175.352 176.300 -0.250 0.000 1.128 77 R CA 0.716 56.542 56.100 -0.456 0.000 0.969 77 R CB 1.469 31.707 30.300 -0.104 0.000 1.251 77 R HN 0.297 8.290 8.270 -0.463 0.000 0.442 78 N N 1.473 120.070 118.700 -0.170 0.000 2.936 78 N HA -0.376 4.340 4.740 -0.040 0.000 0.236 78 N C -1.093 174.358 175.510 -0.099 0.000 0.930 78 N CA 1.637 54.636 53.050 -0.085 0.000 0.966 78 N CB -0.268 38.189 38.487 -0.050 0.000 1.090 78 N HN 0.652 8.938 8.380 -0.157 0.000 0.592 79 I N -2.947 117.509 120.570 -0.190 0.000 3.443 79 I HA -0.091 4.005 4.170 -0.123 0.000 0.277 79 I C -1.565 174.463 176.117 -0.148 0.000 1.169 79 I CA 0.329 61.500 61.300 -0.214 0.000 1.419 79 I CB 2.007 39.768 38.000 -0.398 0.000 1.331 79 I HN -0.409 7.546 8.210 -0.272 0.091 0.458 80 E N -0.240 119.837 120.200 -0.206 0.000 2.280 80 E HA 0.351 4.788 4.350 -0.049 -0.116 0.264 80 E C -0.802 175.762 176.600 -0.060 0.000 1.064 80 E CA -1.158 55.170 56.400 -0.121 0.000 0.900 80 E CB 1.820 31.416 29.700 -0.173 0.000 1.123 80 E HN -0.441 7.731 8.360 -0.313 0.000 0.418 81 K N -0.546 119.858 120.400 0.006 0.000 2.375 81 K HA 0.412 4.760 4.320 0.047 0.000 0.249 81 K C -1.725 174.903 176.600 0.046 0.000 0.942 81 K CA -1.333 54.978 56.287 0.041 0.000 0.806 81 K CB 3.796 36.330 32.500 0.058 0.000 1.227 81 K HN 0.512 8.666 8.250 0.018 0.106 0.430 82 I N 2.870 123.474 120.570 0.056 0.000 2.436 82 I HA 0.895 5.307 4.170 0.036 -0.221 0.289 82 I C -0.297 175.843 176.117 0.038 0.000 1.010 82 I CA -1.120 60.206 61.300 0.044 0.000 1.098 82 I CB 2.476 40.505 38.000 0.048 0.000 1.266 82 I HN 0.314 8.562 8.210 0.063 0.000 0.434 83 S N 6.643 122.366 115.700 0.038 0.000 2.638 83 S HA 0.466 4.947 4.470 0.018 0.000 0.302 83 S C -1.727 172.886 174.600 0.023 0.000 1.096 83 S CA -1.105 57.110 58.200 0.026 0.000 0.953 83 S CB 2.898 66.114 63.200 0.026 0.000 1.107 83 S HN 0.668 9.005 8.310 0.045 0.000 0.503 84 M N -0.286 119.318 119.600 0.006 0.000 2.706 84 M HA 0.171 4.659 4.480 0.013 0.000 0.304 84 M C -1.013 175.277 176.300 -0.016 0.000 1.217 84 M CA -0.721 54.580 55.300 0.001 0.000 0.922 84 M CB 2.207 34.803 32.600 -0.007 0.000 1.637 84 M HN 0.138 8.427 8.290 -0.002 0.000 0.492 85 L N -1.777 119.434 121.223 -0.021 0.000 2.344 85 L HA 0.278 4.711 4.340 -0.054 -0.125 0.272 85 L C -0.948 175.886 176.870 -0.061 0.000 1.035 85 L CA -0.540 54.275 54.840 -0.042 0.000 0.807 85 L CB 1.238 43.279 42.059 -0.031 0.000 1.237 85 L HN 0.503 8.725 8.230 -0.014 0.000 0.442 86 E N 0.580 120.728 120.200 -0.088 0.000 2.228 86 E HA -0.009 4.299 4.350 -0.070 0.000 0.197 86 E C 0.097 176.631 176.600 -0.111 0.000 0.909 86 E CA 0.960 57.306 56.400 -0.090 0.000 0.911 86 E CB 2.212 31.849 29.700 -0.104 0.000 0.887 86 E HN 0.748 8.942 8.360 -0.106 0.102 0.481 87 K N -3.597 116.720 120.400 -0.137 0.000 2.536 87 K HA 0.313 4.700 4.320 -0.252 -0.217 0.269 87 K C -2.302 174.150 176.600 -0.247 0.000 0.965 87 K CA -2.128 54.008 56.287 -0.253 0.000 0.860 87 K CB 4.174 36.474 32.500 -0.333 0.000 1.423 87 K HN -0.589 7.583 8.250 -0.130 0.000 0.438 88 I N -0.118 120.209 120.570 -0.405 0.000 2.533 88 I HA 0.569 4.934 4.170 0.024 -0.181 0.290 88 I C -0.984 174.905 176.117 -0.380 0.000 1.056 88 I CA -1.204 59.984 61.300 -0.186 0.000 1.057 88 I CB 3.245 41.192 38.000 -0.088 0.000 1.240 88 I HN 0.237 8.128 8.210 -0.532 0.000 0.423 89 Y N 5.431 125.834 120.300 0.170 0.000 2.361 89 Y HA 0.176 4.814 4.550 0.147 0.000 0.337 89 Y C -1.622 174.477 175.900 0.332 0.000 0.965 89 Y CA -0.850 57.385 58.100 0.226 0.000 1.091 89 Y CB 2.573 41.188 38.460 0.257 0.000 1.182 89 Y HN 0.838 9.357 8.280 0.399 0.000 0.450 90 I N 1.819 122.608 120.570 0.365 0.000 2.577 90 I HA 0.217 4.496 4.170 0.182 0.000 0.305 90 I C -0.628 175.565 176.117 0.126 0.000 0.986 90 I CA -2.029 59.398 61.300 0.210 0.000 1.189 90 I CB 1.755 39.843 38.000 0.147 0.000 1.355 90 I HN 0.379 8.771 8.210 0.303 0.000 0.476 91 H N 6.401 125.292 119.070 -0.299 0.000 3.004 91 H HA 0.037 3.829 4.556 -1.274 0.000 0.316 91 H C 0.362 175.585 175.328 -0.175 0.000 1.014 91 H CA 0.494 56.114 56.048 -0.712 0.000 1.454 91 H CB 1.401 30.693 29.762 -0.784 0.000 1.472 91 H HN -0.337 7.862 8.280 -0.136 0.000 0.571 92 P HA -0.153 4.364 4.420 0.160 0.000 0.218 92 P C 0.011 177.450 177.300 0.232 0.000 1.146 92 P CA 1.677 64.863 63.100 0.143 0.000 0.820 92 P CB 0.225 31.977 31.700 0.086 0.000 0.778 93 R N -4.430 116.298 120.500 0.380 0.000 2.652 93 R HA 0.232 4.622 4.340 0.083 0.000 0.372 93 R C -1.063 175.264 176.300 0.045 0.000 1.104 93 R CA -1.269 54.904 56.100 0.120 0.000 1.072 93 R CB 0.362 30.682 30.300 0.033 0.000 1.367 93 R HN -0.173 8.663 8.270 1.022 0.047 0.577 94 Y N 3.717 124.027 120.300 0.016 0.000 2.721 94 Y HA -0.182 4.589 4.550 -0.084 -0.271 0.329 94 Y C -0.654 175.256 175.900 0.017 0.000 1.211 94 Y CA -0.566 57.540 58.100 0.009 0.000 1.512 94 Y CB 0.255 38.780 38.460 0.108 0.000 1.249 94 Y HN -0.334 7.983 8.280 0.324 0.158 0.549 95 N N 9.041 127.603 118.700 -0.230 0.000 2.801 95 N HA 0.188 4.590 4.740 -0.562 0.000 0.235 95 N C -0.936 174.242 175.510 -0.554 0.000 1.069 95 N CA -2.369 50.414 53.050 -0.445 0.000 0.946 95 N CB -0.450 37.875 38.487 -0.270 0.000 1.212 95 N HN 0.512 8.901 8.380 0.015 0.000 0.509 96 W N 2.963 123.798 121.300 -0.774 0.000 2.979 96 W HA 0.063 4.444 4.660 -0.464 0.000 0.425 96 W C -0.394 175.943 176.519 -0.305 0.000 0.884 96 W CA -2.406 54.594 57.345 -0.575 0.000 2.044 96 W CB -2.468 26.657 29.460 -0.559 0.000 0.872 96 W HN 0.035 7.529 8.180 -1.143 0.000 0.759 97 E N 3.216 123.216 120.200 -0.334 0.000 2.170 97 E HA -0.508 3.705 4.350 -0.229 0.000 0.229 97 E C -0.313 176.125 176.600 -0.270 0.000 1.074 97 E CA 3.283 59.529 56.400 -0.257 0.000 0.930 97 E CB -0.072 29.489 29.700 -0.231 0.000 0.806 97 E HN -0.398 8.016 8.360 -0.401 -0.295 0.478 98 N N -4.440 114.100 118.700 -0.267 0.000 2.241 98 N HA 0.053 4.498 4.740 -0.492 0.000 0.238 98 N C -0.650 174.690 175.510 -0.283 0.000 1.244 98 N CA -0.882 51.963 53.050 -0.343 0.000 0.880 98 N CB 0.457 38.791 38.487 -0.254 0.000 1.179 98 N HN -0.179 8.057 8.380 -0.239 0.000 0.513 99 L N -3.618 117.513 121.223 -0.153 0.000 3.608 99 L HA -0.483 4.055 4.340 0.193 -0.082 0.422 99 L C -2.020 174.959 176.870 0.181 0.000 1.260 99 L CA 0.678 55.574 54.840 0.093 0.000 0.889 99 L CB -2.663 39.461 42.059 0.108 0.000 1.821 99 L HN 0.055 8.174 8.230 -0.186 0.000 0.884 100 D N -1.521 118.923 120.400 0.073 0.000 2.350 100 D HA -0.040 4.670 4.640 0.116 0.000 0.249 100 D C -0.015 176.339 176.300 0.091 0.000 1.119 100 D CA 0.659 54.700 54.000 0.069 0.000 0.886 100 D CB 1.181 41.969 40.800 -0.020 0.000 1.195 100 D HN -0.878 7.461 8.370 -0.028 0.014 0.437 101 R N -0.997 119.531 120.500 0.047 0.000 3.261 101 R HA -0.423 3.868 4.340 -0.080 0.000 0.257 101 R C -1.465 174.870 176.300 0.058 0.000 1.014 101 R CA 0.929 56.989 56.100 -0.067 0.000 0.681 101 R CB -1.540 28.542 30.300 -0.362 0.000 1.155 101 R HN 0.761 9.071 8.270 0.066 0.000 0.424 102 D N -1.091 119.383 120.400 0.122 0.000 2.517 102 D HA 0.068 4.627 4.640 -0.135 0.000 0.220 102 D C -1.999 174.301 176.300 0.000 0.000 1.158 102 D CA -0.348 53.686 54.000 0.057 0.000 0.992 102 D CB -0.249 40.698 40.800 0.245 0.000 1.058 102 D HN -0.043 8.413 8.370 0.144 0.000 0.516 103 I N 3.197 123.722 120.570 -0.074 0.000 2.827 103 I HA 0.742 5.129 4.170 0.076 -0.171 0.298 103 I C -3.198 172.938 176.117 0.032 0.000 1.235 103 I CA -1.687 59.632 61.300 0.031 0.000 1.021 103 I CB 4.263 42.324 38.000 0.100 0.000 1.259 103 I HN -0.441 7.644 8.210 -0.161 0.028 0.427 104 A N 5.173 128.106 122.820 0.189 0.000 2.594 104 A HA 0.921 5.629 4.320 0.415 -0.138 0.295 104 A C -2.784 175.041 177.584 0.402 0.000 1.071 104 A CA -1.374 50.841 52.037 0.298 0.000 0.685 104 A CB 3.913 22.997 19.000 0.141 0.000 1.285 104 A HN 0.374 8.648 8.150 0.206 0.000 0.405 105 L N 0.114 121.642 121.223 0.509 0.000 2.362 105 L HA 0.865 5.622 4.340 0.416 -0.167 0.271 105 L C -1.272 175.924 176.870 0.543 0.000 1.002 105 L CA -1.536 53.599 54.840 0.493 0.000 0.818 105 L CB 4.308 46.590 42.059 0.371 0.000 1.298 105 L HN 0.657 9.242 8.230 0.592 0.000 0.420 106 M N 0.525 120.413 119.600 0.480 0.000 2.326 106 M HA 0.674 5.489 4.480 0.252 -0.183 0.306 106 M C -1.685 174.687 176.300 0.120 0.000 1.054 106 M CA -1.115 54.350 55.300 0.275 0.000 0.922 106 M CB 3.768 36.464 32.600 0.159 0.000 1.632 106 M HN 0.817 9.404 8.290 0.496 0.000 0.436 107 K N 3.880 124.193 120.400 -0.144 0.000 2.185 107 K HA 0.660 4.440 4.320 -1.153 -0.152 0.269 107 K C -1.287 175.117 176.600 -0.326 0.000 0.987 107 K CA -1.482 54.401 56.287 -0.673 0.000 0.865 107 K CB 2.849 34.933 32.500 -0.693 0.000 1.090 107 K HN 0.786 8.911 8.250 -0.026 0.109 0.450 108 L N 5.497 126.533 121.223 -0.311 0.000 2.439 108 L HA 0.193 4.602 4.340 -0.099 -0.128 0.261 108 L C 0.302 177.086 176.870 -0.143 0.000 1.153 108 L CA 0.089 54.840 54.840 -0.149 0.000 0.808 108 L CB 0.449 42.456 42.059 -0.087 0.000 1.126 108 L HN 0.550 8.519 8.230 -0.436 0.000 0.460 109 K N -0.365 119.984 120.400 -0.085 0.000 1.985 109 K HA -0.261 4.014 4.320 -0.076 0.000 0.210 109 K C 0.323 176.883 176.600 -0.066 0.000 1.047 109 K CA 1.945 58.191 56.287 -0.068 0.000 0.932 109 K CB 0.710 33.185 32.500 -0.041 0.000 0.716 109 K HN 0.577 8.699 8.250 -0.062 0.090 0.439 110 K N -3.492 116.876 120.400 -0.053 0.000 2.328 110 K HA 0.340 4.629 4.320 -0.051 0.000 0.246 110 K C -2.964 173.607 176.600 -0.049 0.000 0.955 110 K CA -2.700 53.559 56.287 -0.047 0.000 0.817 110 K CB 0.831 33.312 32.500 -0.031 0.000 1.208 110 K HN -0.072 8.151 8.250 -0.044 0.000 0.432 111 P HA -0.030 4.567 4.420 -0.041 -0.202 0.267 111 P C -0.927 176.342 177.300 -0.051 0.000 1.200 111 P CA -0.215 62.852 63.100 -0.055 0.000 0.772 111 P CB 0.370 32.025 31.700 -0.075 0.000 0.855 112 V N 2.710 122.603 119.914 -0.034 0.000 2.834 112 V HA 0.186 4.299 4.120 -0.011 0.000 0.313 112 V C -1.784 174.232 176.094 -0.130 0.000 1.060 112 V CA -2.663 59.632 62.300 -0.008 0.000 0.989 112 V CB 2.449 34.329 31.823 0.095 0.000 1.041 112 V HN -0.057 8.128 8.190 -0.010 0.000 0.459 113 A N 4.880 127.645 122.820 -0.092 0.000 2.312 113 A HA 0.125 4.179 4.320 -0.443 0.000 0.326 113 A C -1.160 176.425 177.584 0.003 0.000 1.172 113 A CA -0.797 51.124 52.037 -0.192 0.000 0.821 113 A CB 1.566 20.516 19.000 -0.085 0.000 1.166 113 A HN 0.037 8.180 8.150 -0.012 0.000 0.493 114 F N -0.634 119.334 119.950 0.030 0.000 2.378 114 F HA 0.170 4.811 4.527 0.055 -0.081 0.319 114 F C 0.065 175.899 175.800 0.058 0.000 1.155 114 F CA -2.250 55.779 58.000 0.049 0.000 1.157 114 F CB 0.885 39.908 39.000 0.038 0.000 1.252 114 F HN -0.047 8.010 8.300 -0.406 0.000 0.550 115 S N -1.137 114.728 115.700 0.275 0.000 2.800 115 S HA 0.222 4.745 4.470 0.089 0.000 0.293 115 S C -0.865 173.722 174.600 -0.023 0.000 1.209 115 S CA -0.939 57.324 58.200 0.105 0.000 0.884 115 S CB 1.933 65.206 63.200 0.122 0.000 1.244 115 S HN 0.413 8.805 8.310 0.311 0.104 0.540 116 D N -1.673 118.556 120.400 -0.285 0.000 2.317 116 D HA 0.007 4.470 4.640 -0.295 0.000 0.211 116 D C 0.532 176.495 176.300 -0.563 0.000 0.966 116 D CA 2.142 55.842 54.000 -0.500 0.000 0.876 116 D CB -0.017 40.308 40.800 -0.792 0.000 0.927 116 D HN 0.455 8.636 8.370 -0.315 0.000 0.519 117 Y N -3.911 116.379 120.300 -0.017 0.000 2.442 117 Y HA 0.069 4.562 4.550 -0.095 0.000 0.250 117 Y C -0.238 175.649 175.900 -0.021 0.000 1.113 117 Y CA -0.362 57.711 58.100 -0.045 0.000 1.273 117 Y CB 1.606 40.046 38.460 -0.033 0.000 1.138 117 Y HN -0.430 7.644 8.280 -0.252 0.054 0.522 118 I N -0.585 120.077 120.570 0.153 0.000 2.411 118 I HA 0.399 4.824 4.170 0.122 -0.182 0.284 118 I C -1.746 174.452 176.117 0.135 0.000 1.012 118 I CA -0.846 60.551 61.300 0.162 0.000 1.119 118 I CB 1.137 39.276 38.000 0.231 0.000 1.261 118 I HN -0.505 7.676 8.210 0.134 0.110 0.448 119 H N 8.454 127.464 119.070 -0.099 0.000 3.085 119 H HA 0.348 4.458 4.556 -0.743 0.000 0.356 119 H C -3.084 172.161 175.328 -0.139 0.000 1.178 119 H CA -1.422 54.438 56.048 -0.312 0.000 1.214 119 H CB 4.482 34.140 29.762 -0.174 0.000 1.881 119 H HN 0.343 8.544 8.280 0.063 0.116 0.538 120 P HA 0.124 4.751 4.420 0.092 -0.152 0.276 120 P C -1.637 175.725 177.300 0.104 0.000 1.244 120 P CA -0.841 62.211 63.100 -0.079 0.000 0.801 120 P CB 1.669 33.238 31.700 -0.220 0.000 1.006 121 V N -0.640 119.254 119.914 -0.034 0.000 2.834 121 V HA 0.126 3.922 4.120 -0.540 0.000 0.313 121 V C -0.386 175.549 176.094 -0.265 0.000 1.060 121 V CA -1.717 60.323 62.300 -0.434 0.000 0.989 121 V CB 3.052 34.326 31.823 -0.914 0.000 1.041 121 V HN 0.266 8.463 8.190 0.012 0.000 0.459 122 C N 5.181 124.268 119.300 -0.356 0.000 2.398 122 C HA 0.217 4.603 4.460 -0.123 0.000 0.364 122 C C -0.954 174.017 174.990 -0.032 0.000 1.219 122 C CA 0.026 58.898 59.018 -0.244 0.000 2.312 122 C CB 0.730 28.122 27.740 -0.579 0.000 2.428 122 C HN -0.079 7.846 8.230 -0.507 0.000 0.564 123 L N 0.839 122.136 121.223 0.124 0.000 2.325 123 L HA 0.528 4.997 4.340 0.215 0.000 0.278 123 L C -1.062 176.022 176.870 0.356 0.000 1.023 123 L CA -2.437 52.534 54.840 0.219 0.000 0.811 123 L CB 1.288 43.438 42.059 0.153 0.000 1.249 123 L HN 0.271 8.560 8.230 0.098 0.000 0.431 124 P HA 0.103 4.508 4.420 -0.024 0.000 0.276 124 P C -2.330 175.043 177.300 0.122 0.000 1.244 124 P CA -0.887 62.275 63.100 0.103 0.000 0.801 124 P CB 0.736 32.427 31.700 -0.015 0.000 1.006 125 D N -2.515 117.831 120.400 -0.090 0.000 2.326 125 D HA 0.138 4.908 4.640 0.216 0.000 0.248 125 D C 1.142 177.187 176.300 -0.425 0.000 1.001 125 D CA -2.308 51.673 54.000 -0.032 0.000 0.961 125 D CB 2.235 43.020 40.800 -0.026 0.000 1.183 125 D HN -0.438 7.771 8.370 -0.269 0.000 0.502 126 R N -0.352 119.888 120.500 -0.433 0.000 2.159 126 R HA -0.484 2.774 4.340 -1.804 0.000 0.252 126 R C 1.922 177.914 176.300 -0.513 0.000 1.144 126 R CA 4.251 59.910 56.100 -0.736 0.000 0.961 126 R CB -0.006 30.223 30.300 -0.118 0.000 0.877 126 R HN 0.434 8.712 8.270 0.014 0.000 0.444 127 E N -4.284 115.733 120.200 -0.305 0.000 2.204 127 E HA -0.143 4.082 4.350 -0.209 0.000 0.194 127 E C 0.263 176.694 176.600 -0.281 0.000 0.989 127 E CA 1.803 58.061 56.400 -0.237 0.000 0.824 127 E CB -0.130 29.477 29.700 -0.155 0.000 0.756 127 E HN -0.334 7.955 8.360 -0.233 -0.069 0.477 128 T N 1.572 115.909 114.554 -0.363 0.000 2.779 128 T HA -0.192 3.957 4.350 -0.336 0.000 0.296 128 T C -0.071 174.405 174.700 -0.374 0.000 0.938 128 T CA 2.252 64.104 62.100 -0.414 0.000 1.119 128 T CB -0.130 68.327 68.868 -0.686 0.000 0.891 128 T HN -0.466 7.665 8.240 -0.380 -0.119 0.526 129 L N 0.881 122.064 121.223 -0.066 0.000 2.462 129 L HA -0.379 4.132 4.340 0.285 0.000 0.463 129 L C -0.508 176.320 176.870 -0.069 0.000 0.716 129 L CA 1.836 56.701 54.840 0.042 0.000 2.997 129 L CB -1.700 40.339 42.059 -0.032 0.000 0.811 129 L HN 0.849 8.992 8.230 -0.145 0.000 0.710 130 L N -0.499 120.597 121.223 -0.212 0.000 2.391 130 L HA -0.007 4.116 4.340 -0.360 0.000 0.249 130 L C -1.189 175.455 176.870 -0.377 0.000 1.308 130 L CA -0.045 54.592 54.840 -0.339 0.000 1.209 130 L CB -2.174 39.648 42.059 -0.394 0.000 1.401 130 L HN -0.016 8.092 8.230 -0.202 0.000 0.416 131 Q N 0.759 120.238 119.800 -0.535 0.000 2.353 131 Q HA 0.237 4.307 4.340 -0.450 0.000 0.268 131 Q C -1.145 174.500 176.000 -0.593 0.000 1.045 131 Q CA -1.941 53.454 55.803 -0.681 0.000 0.811 131 Q CB 4.035 32.078 28.738 -1.159 0.000 1.305 131 Q HN -0.168 7.735 8.270 -0.523 0.053 0.447 132 A N 3.124 125.720 122.820 -0.372 0.000 2.540 132 A HA -0.353 3.969 4.320 -0.207 -0.127 0.239 132 A C 0.481 177.959 177.584 -0.176 0.000 1.061 132 A CA 1.454 53.352 52.037 -0.232 0.000 0.758 132 A CB -0.354 18.545 19.000 -0.168 0.000 0.991 132 A HN 0.486 8.441 8.150 -0.324 0.000 0.502 133 G N 3.537 112.298 108.800 -0.065 0.000 2.313 133 G HA2 -0.340 3.641 3.960 0.035 0.000 0.215 133 G HA3 -0.340 3.674 3.960 0.090 0.000 0.215 133 G C -0.707 174.319 174.900 0.210 0.000 1.023 133 G CA -0.271 44.867 45.100 0.063 0.000 0.626 133 G HN 0.303 8.439 8.290 -0.081 0.105 0.503 134 Y N 2.046 122.311 120.300 -0.059 0.000 2.411 134 Y HA -0.076 4.447 4.550 -0.045 0.000 0.333 134 Y C -0.412 175.469 175.900 -0.031 0.000 1.186 134 Y CA -1.184 56.885 58.100 -0.051 0.000 1.381 134 Y CB 0.470 38.888 38.460 -0.070 0.000 1.273 134 Y HN -0.423 7.837 8.280 0.105 0.082 0.546 135 K N 0.721 121.184 120.400 0.106 0.000 2.110 135 K HA 0.493 4.968 4.320 0.066 -0.115 0.263 135 K C -0.143 176.456 176.600 -0.002 0.000 0.975 135 K CA -0.921 55.394 56.287 0.047 0.000 0.895 135 K CB 2.417 34.927 32.500 0.017 0.000 1.060 135 K HN 0.056 8.335 8.250 0.048 0.000 0.448 136 G N -0.512 108.220 108.800 -0.113 0.000 2.714 136 G HA2 0.647 4.499 3.960 -0.349 0.000 0.292 136 G HA3 0.647 3.737 3.960 -1.450 0.000 0.292 136 G C -2.759 171.812 174.900 -0.548 0.000 1.308 136 G CA -1.444 43.296 45.100 -0.600 0.000 0.964 136 G HN 0.434 8.593 8.290 -0.041 0.106 0.484 137 R N -0.660 119.481 120.500 -0.597 0.000 2.686 137 R HA 0.934 5.349 4.340 -0.184 -0.186 0.283 137 R C -1.996 174.139 176.300 -0.274 0.000 0.978 137 R CA -1.341 54.600 56.100 -0.265 0.000 0.897 137 R CB 4.142 34.416 30.300 -0.042 0.000 1.192 137 R HN 0.256 8.085 8.270 -0.734 0.000 0.457 138 V N 6.418 126.273 119.914 -0.099 0.000 2.769 138 V HA 1.055 5.448 4.120 0.055 -0.240 0.312 138 V C -1.059 175.038 176.094 0.005 0.000 1.061 138 V CA -2.125 60.196 62.300 0.035 0.000 0.931 138 V CB 3.553 35.489 31.823 0.188 0.000 1.010 138 V HN 0.505 8.658 8.190 -0.061 0.000 0.433 139 T N -0.111 114.441 114.554 -0.004 0.000 2.896 139 T HA 0.924 5.382 4.350 -0.118 -0.178 0.297 139 T C -1.196 173.413 174.700 -0.151 0.000 1.108 139 T CA -2.726 59.305 62.100 -0.114 0.000 1.004 139 T CB 3.343 72.107 68.868 -0.173 0.000 1.159 139 T HN -0.273 7.994 8.240 0.046 0.000 0.499 140 G N 0.000 108.622 108.800 -0.298 0.000 2.325 140 G HA2 0.184 3.900 3.960 -0.406 0.000 0.297 140 G HA3 0.184 4.284 3.960 -0.067 -0.181 0.297 140 G C -2.259 172.457 174.900 -0.308 0.000 1.448 140 G CA 0.548 45.481 45.100 -0.278 0.000 0.838 140 G HN -0.247 7.831 8.290 -0.353 0.000 0.579 141 W N 0.684 122.005 121.300 0.036 0.000 3.102 141 W HA 0.402 5.062 4.660 0.001 0.000 0.401 141 W C 0.143 176.683 176.519 0.036 0.000 1.070 141 W CA -1.040 56.318 57.345 0.021 0.000 1.921 141 W CB 0.291 29.764 29.460 0.023 0.000 1.118 141 W HN 0.582 8.922 8.180 0.266 0.000 0.647 142 G N 0.843 109.764 108.800 0.202 0.000 2.631 142 G HA2 -0.106 3.967 3.960 0.163 0.000 0.271 142 G HA3 -0.106 4.183 3.960 0.129 -0.252 0.271 142 G C -0.744 174.225 174.900 0.115 0.000 1.302 142 G CA -0.500 44.690 45.100 0.150 0.000 1.002 142 G HN -0.451 8.066 8.290 0.151 -0.137 0.519 143 N N -1.139 117.618 118.700 0.096 0.000 2.374 143 N HA -0.248 4.653 4.740 0.075 -0.116 0.241 143 N C 0.335 175.884 175.510 0.066 0.000 1.262 143 N CA 0.847 53.942 53.050 0.076 0.000 0.880 143 N CB 0.059 38.586 38.487 0.067 0.000 1.105 143 N HN 0.065 8.504 8.380 0.098 0.000 0.438 144 L N -0.608 120.648 121.223 0.056 0.000 2.477 144 L HA 0.145 4.776 4.340 0.047 -0.263 0.220 144 L C 0.490 177.385 176.870 0.042 0.000 1.106 144 L CA 0.628 55.495 54.840 0.047 0.000 0.851 144 L CB 1.033 43.116 42.059 0.041 0.000 0.994 144 L HN 0.319 8.582 8.230 0.055 0.000 0.462 145 K N -4.490 115.936 120.400 0.042 0.000 2.512 145 K HA 0.156 4.498 4.320 0.037 0.000 0.263 145 K C -1.147 175.477 176.600 0.040 0.000 0.966 145 K CA -0.876 55.434 56.287 0.038 0.000 0.851 145 K CB 2.618 35.136 32.500 0.031 0.000 1.395 145 K HN -0.679 7.560 8.250 0.045 0.038 0.440 146 E N 1.262 121.485 120.200 0.038 0.000 2.085 146 E HA -0.265 4.112 4.350 0.045 0.000 0.194 146 E C 0.144 176.766 176.600 0.036 0.000 0.994 146 E CA 2.240 58.664 56.400 0.039 0.000 0.801 146 E CB 0.593 30.314 29.700 0.035 0.000 0.743 146 E HN 0.421 8.802 8.360 0.034 0.000 0.453 151 Q N -0.082 119.747 119.800 0.048 0.000 2.413 151 Q HA 0.315 4.699 4.340 0.072 0.000 0.276 151 Q C -1.983 174.056 176.000 0.065 0.000 1.099 151 Q CA -2.715 53.127 55.803 0.065 0.000 0.814 151 Q CB 2.806 31.582 28.738 0.064 0.000 1.379 151 Q HN -0.154 8.142 8.270 0.042 0.000 0.436 152 P HA 0.348 4.800 4.420 0.053 0.000 0.285 152 P C -0.552 176.797 177.300 0.082 0.000 1.280 152 P CA -1.426 61.719 63.100 0.075 0.000 0.862 152 P CB 1.921 33.667 31.700 0.077 0.000 1.153 153 S N -1.451 114.282 115.700 0.055 0.000 2.470 153 S HA 0.013 4.507 4.470 0.040 0.000 0.222 153 S C 0.122 174.744 174.600 0.037 0.000 1.024 153 S CA 1.924 60.148 58.200 0.040 0.000 0.931 153 S CB 0.467 63.682 63.200 0.024 0.000 0.791 153 S HN 0.432 8.766 8.310 0.040 0.000 0.513 154 V N 0.386 120.308 119.914 0.013 0.000 3.113 154 V HA 0.430 4.647 4.120 -0.117 -0.167 0.316 154 V C -0.944 175.113 176.094 -0.061 0.000 1.125 154 V CA -1.353 60.870 62.300 -0.129 0.000 1.026 154 V CB 3.859 35.521 31.823 -0.268 0.000 1.080 154 V HN -0.730 7.471 8.190 0.018 0.000 0.444 155 L N 1.752 122.828 121.223 -0.246 0.000 2.453 155 L HA -0.031 3.790 4.340 -0.865 0.000 0.272 155 L C -1.366 175.319 176.870 -0.308 0.000 1.182 155 L CA 0.596 55.125 54.840 -0.519 0.000 0.858 155 L CB 0.900 42.611 42.059 -0.579 0.000 1.120 155 L HN -0.124 7.825 8.230 -0.468 0.000 0.474 156 Q N 3.803 123.429 119.800 -0.290 0.000 2.257 156 Q HA 0.887 5.357 4.340 -0.105 -0.193 0.262 156 Q C -1.213 174.703 176.000 -0.140 0.000 0.997 156 Q CA -1.992 53.724 55.803 -0.144 0.000 0.873 156 Q CB 3.278 31.971 28.738 -0.076 0.000 1.312 156 Q HN -0.002 8.027 8.270 -0.402 0.000 0.450 157 V N 1.071 120.938 119.914 -0.078 0.000 2.925 157 V HA 0.873 5.142 4.120 -0.072 -0.193 0.311 157 V C -2.735 173.354 176.094 -0.009 0.000 1.104 157 V CA -2.639 59.626 62.300 -0.059 0.000 0.954 157 V CB 4.227 36.008 31.823 -0.070 0.000 1.022 157 V HN 0.627 8.785 8.190 -0.053 0.000 0.427 158 V N 5.076 124.997 119.914 0.011 0.000 2.932 158 V HA 0.270 4.425 4.120 0.058 0.000 0.307 158 V C -3.050 173.074 176.094 0.049 0.000 1.147 158 V CA -1.416 60.917 62.300 0.055 0.000 0.951 158 V CB 4.439 36.314 31.823 0.088 0.000 1.031 158 V HN 0.199 8.387 8.190 -0.003 0.000 0.426 159 N N 7.129 125.876 118.700 0.078 0.000 2.424 159 N HA 0.660 5.567 4.740 -0.016 -0.176 0.271 159 N C -1.205 174.352 175.510 0.079 0.000 0.985 159 N CA -0.632 52.447 53.050 0.049 0.000 0.921 159 N CB 1.470 39.999 38.487 0.070 0.000 1.149 159 N HN 0.269 8.715 8.380 0.111 0.000 0.492 160 L N 2.294 123.524 121.223 0.013 0.000 2.381 160 L HA 0.593 4.797 4.340 -0.227 0.000 0.268 160 L C -2.534 174.294 176.870 -0.070 0.000 0.997 160 L CA -3.313 51.487 54.840 -0.067 0.000 0.818 160 L CB 3.071 45.168 42.059 0.063 0.000 1.310 160 L HN 0.692 8.798 8.230 -0.038 0.101 0.416 161 P HA 0.315 4.929 4.420 -0.006 -0.198 0.277 161 P C -0.739 176.530 177.300 -0.051 0.000 1.240 161 P CA -1.096 61.935 63.100 -0.114 0.000 0.798 161 P CB 0.759 32.343 31.700 -0.192 0.000 0.979 162 I N 0.412 120.968 120.570 -0.022 0.000 2.581 162 I HA -0.064 4.059 4.170 -0.079 0.000 0.288 162 I C 0.051 176.082 176.117 -0.143 0.000 1.047 162 I CA 0.488 61.732 61.300 -0.094 0.000 1.374 162 I CB 1.174 39.073 38.000 -0.169 0.000 1.423 162 I HN 0.180 8.397 8.210 0.011 0.000 0.549 163 V N 5.186 124.984 119.914 -0.193 0.000 2.667 163 V HA 0.207 4.204 4.120 -0.204 0.000 0.308 163 V C -0.529 175.437 176.094 -0.214 0.000 1.048 163 V CA -1.452 60.696 62.300 -0.254 0.000 0.928 163 V CB 2.675 34.204 31.823 -0.489 0.000 1.004 163 V HN -0.167 7.912 8.190 -0.185 0.000 0.444 164 E N 4.318 124.410 120.200 -0.180 0.000 2.442 164 E HA -0.142 4.136 4.350 -0.120 0.000 0.262 164 E C 0.857 177.388 176.600 -0.116 0.000 1.004 164 E CA 0.609 56.933 56.400 -0.128 0.000 0.928 164 E CB 0.322 29.964 29.700 -0.095 0.000 0.937 164 E HN 0.250 8.503 8.360 -0.178 0.000 0.446 165 R N 4.075 124.535 120.500 -0.067 0.000 2.091 165 R HA -0.275 4.052 4.340 -0.021 0.000 0.238 165 R C -0.322 175.976 176.300 -0.003 0.000 1.136 165 R CA 5.113 61.201 56.100 -0.019 0.000 0.959 165 R CB -2.192 28.118 30.300 0.018 0.000 0.856 165 R HN 0.492 8.725 8.270 -0.061 0.000 0.437 166 P HA -0.180 4.254 4.420 0.024 0.000 0.216 166 P C 1.425 178.730 177.300 0.008 0.000 1.157 166 P CA 3.135 66.238 63.100 0.007 0.000 0.880 166 P CB -0.796 30.903 31.700 -0.002 0.000 0.791 167 V N -2.107 117.786 119.914 -0.037 0.000 2.343 167 V HA -0.409 3.715 4.120 0.007 0.000 0.247 167 V C 2.086 178.149 176.094 -0.053 0.000 1.051 167 V CA 4.076 66.342 62.300 -0.058 0.000 1.036 167 V CB -0.490 31.243 31.823 -0.150 0.000 0.654 167 V HN -0.592 7.555 8.190 -0.058 0.009 0.451 168 c N -1.179 117.363 118.600 -0.097 0.000 2.432 168 c HA -0.278 4.274 4.570 -0.030 0.000 0.277 168 c C 2.849 177.100 174.090 0.269 0.000 1.249 168 c CA 2.882 59.234 56.329 0.038 0.000 1.725 168 c CB -1.905 40.616 42.510 0.018 0.000 2.028 168 c HN -0.576 7.495 8.230 -0.122 0.086 0.477 169 K N 0.297 120.807 120.400 0.184 0.000 2.097 169 K HA -0.275 4.163 4.320 0.197 0.000 0.206 169 K C 2.341 179.029 176.600 0.145 0.000 1.049 169 K CA 3.405 59.791 56.287 0.165 0.000 0.933 169 K CB -0.187 32.376 32.500 0.106 0.000 0.717 169 K HN 0.110 8.431 8.250 0.119 0.000 0.442 170 D N -4.535 115.940 120.400 0.126 0.000 2.336 170 D HA 0.019 4.718 4.640 0.098 0.000 0.229 170 D C 0.407 176.800 176.300 0.154 0.000 1.061 170 D CA 1.211 55.281 54.000 0.116 0.000 0.875 170 D CB -0.505 40.348 40.800 0.087 0.000 0.904 170 D HN -0.146 8.278 8.370 0.106 0.010 0.525 171 S N -3.471 112.363 115.700 0.223 0.000 2.524 171 S HA 0.032 4.631 4.470 0.215 0.000 0.215 171 S C -0.775 173.968 174.600 0.239 0.000 0.986 171 S CA 0.701 59.064 58.200 0.271 0.000 0.911 171 S CB 2.148 65.632 63.200 0.472 0.000 0.805 171 S HN -0.333 7.924 8.310 0.246 0.200 0.501 172 T N 0.260 114.942 114.554 0.214 0.000 2.841 172 T HA 0.209 4.647 4.350 0.146 0.000 0.296 172 T C -1.323 173.432 174.700 0.091 0.000 1.166 172 T CA -1.219 60.980 62.100 0.165 0.000 1.007 172 T CB 1.617 70.624 68.868 0.231 0.000 1.253 172 T HN -0.767 7.555 8.240 0.206 0.042 0.511 173 R N 1.422 121.948 120.500 0.044 0.000 2.312 173 R HA 0.148 4.498 4.340 0.016 0.000 0.205 173 R C 0.413 176.692 176.300 -0.036 0.000 0.904 173 R CA 0.082 56.185 56.100 0.004 0.000 1.052 173 R CB 0.709 31.001 30.300 -0.013 0.000 1.014 173 R HN 0.336 8.632 8.270 0.042 0.000 0.503 174 I N 0.186 120.719 120.570 -0.061 0.000 2.638 174 I HA -0.164 3.906 4.170 -0.165 0.000 0.286 174 I C -0.889 175.178 176.117 -0.083 0.000 1.088 174 I CA -0.133 61.076 61.300 -0.151 0.000 1.397 174 I CB 0.793 38.582 38.000 -0.352 0.000 1.414 174 I HN -0.533 7.606 8.210 -0.023 0.057 0.566 175 R N 4.887 125.328 120.500 -0.099 0.000 2.267 175 R HA -0.086 4.244 4.340 -0.018 0.000 0.319 175 R C -1.215 175.079 176.300 -0.011 0.000 1.067 175 R CA -0.066 56.006 56.100 -0.046 0.000 0.936 175 R CB -0.010 30.254 30.300 -0.061 0.000 1.006 175 R HN 0.268 8.452 8.270 -0.144 0.000 0.452 176 I N 5.798 126.393 120.570 0.041 0.000 2.396 176 I HA 0.072 4.314 4.170 0.120 0.000 0.292 176 I C 0.091 176.258 176.117 0.084 0.000 0.999 176 I CA -2.315 59.046 61.300 0.102 0.000 1.310 176 I CB 0.128 38.227 38.000 0.166 0.000 1.404 176 I HN 0.213 8.449 8.210 0.044 0.000 0.496 177 T N 1.829 116.442 114.554 0.099 0.000 2.919 177 T HA 0.374 4.752 4.350 0.046 0.000 0.282 177 T C 0.069 174.827 174.700 0.096 0.000 1.020 177 T CA -2.288 59.853 62.100 0.068 0.000 0.994 177 T CB 2.876 71.769 68.868 0.042 0.000 1.180 177 T HN -0.253 8.067 8.240 0.134 0.000 0.566 178 D N -1.870 118.568 120.400 0.064 0.000 2.349 178 D HA -0.023 4.680 4.640 0.104 0.000 0.224 178 D C -0.109 176.245 176.300 0.090 0.000 1.029 178 D CA 1.400 55.442 54.000 0.071 0.000 0.879 178 D CB -0.485 40.326 40.800 0.018 0.000 0.906 178 D HN 0.299 8.691 8.370 0.036 0.000 0.528 179 N N -1.633 117.129 118.700 0.102 0.000 2.295 179 N HA 0.091 4.902 4.740 0.118 0.000 0.221 179 N C -1.588 174.066 175.510 0.240 0.000 1.129 179 N CA -0.120 53.011 53.050 0.136 0.000 0.836 179 N CB 0.634 39.157 38.487 0.061 0.000 1.040 179 N HN -0.543 7.799 8.380 0.087 0.090 0.494 180 M N -2.346 117.420 119.600 0.278 0.000 2.618 180 M HA 0.857 5.657 4.480 0.191 -0.205 0.281 180 M C -2.467 174.019 176.300 0.310 0.000 1.267 180 M CA -0.358 55.092 55.300 0.251 0.000 0.845 180 M CB 5.412 38.173 32.600 0.269 0.000 1.732 180 M HN -0.861 7.508 8.290 0.267 0.081 0.461 181 F N -4.523 115.482 119.950 0.091 0.000 2.662 181 F HA 0.656 5.171 4.527 -0.019 0.000 0.312 181 F C -3.001 172.674 175.800 -0.207 0.000 1.113 181 F CA -1.599 56.361 58.000 -0.068 0.000 0.951 181 F CB 2.485 41.361 39.000 -0.207 0.000 1.344 181 F HN 0.147 8.340 8.300 -0.179 0.000 0.462 182 c N -2.859 115.604 118.600 -0.229 0.000 2.719 182 c HA 1.136 5.469 4.570 -0.677 -0.169 0.327 182 c C -1.837 172.099 174.090 -0.257 0.000 1.238 182 c CA -3.989 51.963 56.329 -0.627 0.000 1.727 182 c CB 4.125 45.865 42.510 -1.284 0.000 2.256 182 c HN 0.457 8.636 8.230 -0.085 0.000 0.489 183 A N -0.340 122.394 122.820 -0.142 0.000 2.547 183 A HA 0.672 5.012 4.320 -0.098 -0.079 0.297 183 A C -2.403 175.250 177.584 0.116 0.000 1.056 183 A CA -0.575 51.446 52.037 -0.027 0.000 0.688 183 A CB 2.989 21.963 19.000 -0.043 0.000 1.282 183 A HN 0.343 8.409 8.150 -0.140 0.000 0.400 184 Y N 2.468 122.881 120.300 0.188 0.000 2.299 184 Y HA -0.027 4.752 4.550 0.160 -0.133 0.335 184 Y C 0.532 176.555 175.900 0.205 0.000 1.287 184 Y CA -0.493 57.703 58.100 0.160 0.000 1.424 184 Y CB 1.595 40.110 38.460 0.091 0.000 1.326 184 Y HN 0.258 8.700 8.280 0.269 0.000 0.567 185 K N -1.632 118.985 120.400 0.361 0.000 2.356 185 K HA 0.012 4.531 4.320 0.331 0.000 0.195 185 K C 0.093 176.792 176.600 0.164 0.000 1.037 185 K CA -0.582 55.870 56.287 0.275 0.000 1.014 185 K CB 0.058 32.692 32.500 0.223 0.000 0.815 185 K HN 0.202 8.679 8.250 0.378 0.000 0.507 186 K N -1.515 118.703 120.400 -0.303 0.000 7.032 186 K HA -0.450 3.655 4.320 -0.359 0.000 0.575 186 K C -1.244 175.108 176.600 -0.414 0.000 2.581 186 K CA 1.052 56.997 56.287 -0.570 0.000 2.024 186 K CB -0.166 31.534 32.500 -1.334 0.000 2.044 186 K HN -0.002 8.102 8.250 -0.244 0.000 0.295 187 R N 1.155 121.522 120.500 -0.221 0.000 3.018 187 R HA 0.217 4.618 4.340 0.101 0.000 0.243 187 R C -1.562 174.837 176.300 0.165 0.000 1.315 187 R CA -1.499 54.618 56.100 0.028 0.000 1.039 187 R CB 2.174 32.481 30.300 0.012 0.000 1.315 187 R HN 0.073 8.206 8.270 -0.229 0.000 0.492 188 G N -1.531 107.367 108.800 0.164 0.000 2.453 188 G HA2 -0.185 4.141 3.960 0.120 0.000 0.665 188 G HA3 -0.185 3.904 3.960 0.216 0.000 0.665 188 G C -2.472 172.526 174.900 0.163 0.000 1.411 188 G CA -0.369 44.833 45.100 0.170 0.000 0.889 188 G HN 0.199 9.001 8.290 0.122 -0.438 0.651 189 D N -1.091 119.390 120.400 0.134 0.000 2.807 189 D HA 0.206 4.947 4.640 0.167 0.000 0.279 189 D C -2.474 173.897 176.300 0.120 0.000 1.247 189 D CA -0.276 53.802 54.000 0.130 0.000 0.749 189 D CB 3.088 43.940 40.800 0.087 0.000 1.264 189 D HN -0.308 8.133 8.370 0.119 0.000 0.421 190 A N -1.366 121.527 122.820 0.121 0.000 2.239 190 A HA 0.274 4.657 4.320 0.106 0.000 0.303 190 A C -2.042 175.589 177.584 0.078 0.000 1.114 190 A CA -1.110 50.990 52.037 0.106 0.000 0.871 190 A CB 2.351 21.418 19.000 0.111 0.000 1.201 190 A HN 0.302 8.523 8.150 0.120 0.000 0.506 191 c N -3.327 115.321 118.600 0.081 0.000 3.293 191 c HA 0.274 4.888 4.570 0.074 0.000 0.362 191 c C -1.359 172.787 174.090 0.093 0.000 1.539 191 c CA -0.984 55.392 56.329 0.079 0.000 1.201 191 c CB 3.354 45.907 42.510 0.072 0.000 1.770 191 c HN 0.131 8.693 8.230 0.088 -0.279 0.440 192 E N 1.580 121.836 120.200 0.092 0.000 2.608 192 E HA -0.335 4.087 4.350 0.120 0.000 0.259 192 E C 0.732 177.399 176.600 0.111 0.000 0.951 192 E CA 2.212 58.674 56.400 0.103 0.000 0.945 192 E CB 0.655 30.407 29.700 0.086 0.000 0.916 192 E HN 0.370 8.779 8.360 0.082 0.000 0.477 193 G N 5.942 114.817 108.800 0.126 0.000 2.213 193 G HA2 -0.348 3.690 3.960 0.131 0.000 0.236 193 G HA3 -0.348 3.695 3.960 0.139 0.000 0.236 193 G C 0.673 175.668 174.900 0.158 0.000 0.991 193 G CA 0.973 46.156 45.100 0.138 0.000 0.629 193 G HN 0.841 9.213 8.290 0.136 0.000 0.517 194 D N 0.833 121.317 120.400 0.141 0.000 2.366 194 D HA 0.103 4.832 4.640 0.148 0.000 0.205 194 D C 0.136 176.516 176.300 0.133 0.000 1.022 194 D CA 0.703 54.784 54.000 0.135 0.000 0.868 194 D CB 0.772 41.640 40.800 0.113 0.000 0.953 194 D HN 0.012 8.366 8.370 0.131 0.095 0.514 195 S N -0.667 115.115 115.700 0.136 0.000 2.553 195 S HA -0.576 4.096 4.470 0.137 -0.119 0.293 195 S C 1.065 175.705 174.600 0.067 0.000 1.296 195 S CA 2.827 61.100 58.200 0.122 0.000 1.046 195 S CB 0.272 63.555 63.200 0.138 0.000 0.810 195 S HN -0.353 8.047 8.310 0.150 0.000 0.505 196 G N 3.056 111.888 108.800 0.054 0.000 2.284 196 G HA2 -0.473 3.602 3.960 0.054 0.000 0.247 196 G HA3 -0.473 3.650 3.960 0.047 -0.136 0.247 196 G C -0.124 174.857 174.900 0.136 0.000 1.012 196 G CA 0.229 45.370 45.100 0.068 0.000 0.618 196 G HN 0.682 9.014 8.290 0.070 0.000 0.521 197 G N 0.910 109.802 108.800 0.154 0.000 2.616 197 G HA2 0.355 4.485 3.960 0.179 0.000 0.268 197 G HA3 0.355 4.409 3.960 0.156 0.000 0.268 197 G C -2.695 172.334 174.900 0.215 0.000 1.213 197 G CA -1.995 43.211 45.100 0.175 0.000 0.926 197 G HN -0.399 7.878 8.290 0.143 0.098 0.523 198 P HA 0.410 5.126 4.420 0.256 -0.143 0.286 198 P C -2.019 175.435 177.300 0.257 0.000 1.261 198 P CA -1.260 61.979 63.100 0.233 0.000 0.821 198 P CB 1.708 33.517 31.700 0.182 0.000 1.013 199 F N 3.452 123.484 119.950 0.138 0.000 2.403 199 F HA 0.752 5.526 4.527 0.062 -0.210 0.355 199 F C -2.282 173.581 175.800 0.106 0.000 1.119 199 F CA -2.417 55.626 58.000 0.071 0.000 1.007 199 F CB 2.916 41.875 39.000 -0.067 0.000 1.194 199 F HN 0.073 8.598 8.300 0.374 0.000 0.443 200 V N 2.893 122.714 119.914 -0.154 0.000 2.960 200 V HA 0.970 5.321 4.120 0.133 -0.151 0.315 200 V C -2.082 174.044 176.094 0.052 0.000 1.087 200 V CA -3.254 59.078 62.300 0.053 0.000 0.982 200 V CB 3.712 35.622 31.823 0.145 0.000 1.039 200 V HN 0.836 8.831 8.190 -0.324 0.000 0.437 201 M N 0.330 120.026 119.600 0.159 0.000 2.572 201 M HA 0.408 4.889 4.480 0.002 0.000 0.299 201 M C -1.915 174.311 176.300 -0.124 0.000 1.205 201 M CA -0.640 54.678 55.300 0.030 0.000 0.876 201 M CB 5.074 37.686 32.600 0.020 0.000 1.728 201 M HN 0.711 9.120 8.290 0.198 0.000 0.458 202 K N 1.555 121.659 120.400 -0.494 0.000 2.265 202 K HA 0.410 4.349 4.320 -0.887 -0.152 0.267 202 K C -0.739 175.625 176.600 -0.394 0.000 0.994 202 K CA -1.160 54.611 56.287 -0.860 0.000 0.860 202 K CB 1.322 32.917 32.500 -1.508 0.000 1.099 202 K HN 0.302 8.311 8.250 -0.401 0.000 0.448 203 S N 7.178 122.758 115.700 -0.199 0.000 2.110 203 S HA -0.262 4.137 4.470 -0.118 0.000 0.152 203 S C 0.446 174.958 174.600 -0.146 0.000 1.404 203 S CA 1.312 59.454 58.200 -0.096 0.000 2.390 203 S CB 1.205 64.455 63.200 0.084 0.000 0.276 203 S HN 0.733 8.954 8.310 -0.148 0.000 0.349 204 N N -0.105 118.588 118.700 -0.012 0.000 2.244 204 N HA -0.358 4.379 4.740 -0.006 0.000 0.237 204 N C -0.406 175.095 175.510 -0.014 0.000 1.246 204 N CA 0.796 53.849 53.050 0.004 0.000 0.797 204 N CB -1.470 37.044 38.487 0.045 0.000 1.197 204 N HN 0.526 8.902 8.380 -0.006 0.000 0.608 205 N N -5.714 112.952 118.700 -0.056 0.000 2.661 205 N HA -0.497 4.253 4.740 -0.172 -0.113 0.249 205 N C -1.398 174.033 175.510 -0.133 0.000 1.142 205 N CA 1.715 54.699 53.050 -0.109 0.000 0.727 205 N CB -0.743 37.706 38.487 -0.064 0.000 1.099 205 N HN -0.146 8.195 8.380 -0.065 0.000 0.558 206 R N -3.507 116.925 120.500 -0.114 0.000 2.573 206 R HA 0.139 4.442 4.340 -0.062 0.000 0.272 206 R C -1.043 175.082 176.300 -0.291 0.000 1.009 206 R CA -1.050 54.952 56.100 -0.164 0.000 1.059 206 R CB 2.544 32.686 30.300 -0.263 0.000 1.112 206 R HN -0.541 7.650 8.270 -0.041 0.055 0.517 207 W N -0.853 120.281 121.300 -0.277 0.000 2.390 207 W HA 0.483 5.265 4.660 -0.100 -0.182 0.312 207 W C -0.329 175.853 176.519 -0.562 0.000 1.123 207 W CA -0.717 56.455 57.345 -0.288 0.000 1.202 207 W CB 1.594 30.881 29.460 -0.289 0.000 1.251 207 W HN 0.243 8.433 8.180 0.016 0.000 0.511 208 Y N 0.676 120.962 120.300 -0.023 0.000 2.485 208 Y HA 0.477 5.167 4.550 -0.097 -0.198 0.345 208 Y C -1.177 174.698 175.900 -0.042 0.000 0.998 208 Y CA -1.656 56.407 58.100 -0.062 0.000 1.059 208 Y CB 4.345 42.781 38.460 -0.040 0.000 1.234 208 Y HN 1.007 9.406 8.280 0.198 0.000 0.461 209 Q N 2.458 122.319 119.800 0.102 0.000 2.390 209 Q HA 0.361 4.891 4.340 0.103 -0.128 0.249 209 Q C -0.493 175.641 176.000 0.223 0.000 0.996 209 Q CA -0.911 54.957 55.803 0.108 0.000 0.899 209 Q CB 1.317 30.078 28.738 0.038 0.000 1.216 209 Q HN 0.558 8.889 8.270 0.102 0.000 0.465 210 M N 5.349 125.122 119.600 0.288 0.000 2.466 210 M HA 0.095 4.695 4.480 0.201 0.000 0.265 210 M C -0.376 176.160 176.300 0.394 0.000 1.122 210 M CA -0.301 55.157 55.300 0.264 0.000 1.157 210 M CB 0.582 33.279 32.600 0.160 0.000 1.352 210 M HN 0.268 8.755 8.290 0.329 0.000 0.464 211 G N -3.981 105.131 108.800 0.521 0.000 2.733 211 G HA2 0.607 5.016 3.960 0.394 0.000 0.288 211 G HA3 0.607 4.739 3.960 0.286 0.000 0.288 211 G C -3.100 172.008 174.900 0.348 0.000 1.373 211 G CA -1.023 44.328 45.100 0.417 0.000 0.895 211 G HN -0.476 8.159 8.290 0.574 0.000 0.479 212 I N -1.332 119.402 120.570 0.274 0.000 2.465 212 I HA 0.568 5.092 4.170 0.277 -0.188 0.291 212 I C -0.443 175.823 176.117 0.249 0.000 1.014 212 I CA -1.408 60.044 61.300 0.254 0.000 1.093 212 I CB 4.070 42.183 38.000 0.189 0.000 1.267 212 I HN -0.436 7.889 8.210 0.193 0.000 0.431 213 V N 6.707 126.768 119.914 0.245 0.000 2.493 213 V HA -0.212 3.754 4.120 -0.258 0.000 0.292 213 V C -1.108 174.989 176.094 0.005 0.000 1.016 213 V CA 1.965 64.285 62.300 0.032 0.000 1.097 213 V CB -0.983 30.909 31.823 0.114 0.000 0.947 213 V HN 0.601 8.947 8.190 0.260 0.000 0.479 214 S N 7.168 122.789 115.700 -0.132 0.000 2.942 214 S HA 0.289 5.032 4.470 0.296 -0.096 0.220 214 S C -0.783 173.966 174.600 0.248 0.000 0.945 214 S CA 1.223 59.506 58.200 0.138 0.000 0.851 214 S CB 2.181 65.450 63.200 0.116 0.000 0.820 214 S HN 0.209 8.232 8.310 -0.478 0.000 0.624 215 W N -2.529 118.742 121.300 -0.049 0.000 2.961 215 W HA 0.348 4.985 4.660 -0.039 0.000 0.368 215 W C -2.167 174.363 176.519 0.018 0.000 1.213 215 W CA -1.043 56.279 57.345 -0.038 0.000 1.173 215 W CB 1.480 30.889 29.460 -0.086 0.000 1.487 215 W HN -0.432 7.520 8.180 -0.380 0.000 0.585 216 G N -1.671 107.364 108.800 0.391 0.000 2.489 216 G HA2 0.059 4.164 3.960 0.242 0.000 0.291 216 G HA3 0.059 4.088 3.960 0.116 0.000 0.291 216 G C -1.518 173.590 174.900 0.346 0.000 1.487 216 G CA -0.357 44.904 45.100 0.267 0.000 0.795 216 G HN -0.308 8.297 8.290 0.526 0.000 0.513 220 c N 1.687 120.316 118.600 0.049 0.000 3.163 220 c HA 0.337 5.092 4.570 0.050 -0.155 0.228 220 c C -1.166 172.945 174.090 0.035 0.000 1.593 220 c CA -1.162 55.195 56.329 0.047 0.000 1.489 220 c CB -1.179 41.362 42.510 0.052 0.000 2.294 220 c HN 0.091 8.619 8.230 0.043 -0.271 0.508 221 R N -1.206 119.286 120.500 -0.012 0.000 2.858 221 R HA 0.166 4.502 4.340 -0.006 0.000 0.252 221 R C -2.120 174.145 176.300 -0.058 0.000 1.063 221 R CA -0.252 55.837 56.100 -0.019 0.000 0.955 221 R CB 2.643 32.940 30.300 -0.006 0.000 1.259 221 R HN -0.296 7.968 8.270 -0.009 0.000 0.477 222 D N 1.719 122.093 120.400 -0.044 0.000 2.389 222 D HA -0.061 4.528 4.640 -0.084 0.000 0.247 222 D C 1.140 177.387 176.300 -0.089 0.000 1.128 222 D CA 1.253 55.215 54.000 -0.063 0.000 0.884 222 D CB 0.204 40.990 40.800 -0.024 0.000 1.194 222 D HN 0.040 8.397 8.370 -0.022 0.000 0.441 223 G N 1.417 110.121 108.800 -0.160 0.000 2.213 223 G HA2 -0.414 3.509 3.960 -0.061 0.000 0.236 223 G HA3 -0.414 3.523 3.960 -0.038 0.000 0.236 223 G C -0.742 174.009 174.900 -0.248 0.000 0.991 223 G CA 0.093 45.119 45.100 -0.124 0.000 0.629 223 G HN 0.416 8.583 8.290 -0.205 0.000 0.517 224 K N -0.279 119.895 120.400 -0.377 0.000 2.238 224 K HA 0.392 4.645 4.320 -0.113 0.000 0.239 224 K C -1.479 174.669 176.600 -0.753 0.000 0.987 224 K CA -1.646 54.451 56.287 -0.316 0.000 0.857 224 K CB 2.337 34.797 32.500 -0.066 0.000 1.154 224 K HN -0.664 7.303 8.250 -0.318 0.093 0.439 225 Y N -3.096 117.218 120.300 0.023 0.000 2.644 225 Y HA 0.059 4.568 4.550 -0.068 0.000 0.338 225 Y C -1.061 174.707 175.900 -0.219 0.000 1.119 225 Y CA -0.710 57.312 58.100 -0.131 0.000 1.060 225 Y CB 3.570 41.849 38.460 -0.302 0.000 1.294 225 Y HN -0.011 8.348 8.280 0.131 0.000 0.472 226 G N -1.757 106.966 108.800 -0.128 0.000 2.389 226 G HA2 0.529 4.459 3.960 -0.224 0.000 0.317 226 G HA3 0.529 4.326 3.960 -0.270 0.000 0.317 226 G C -2.458 172.012 174.900 -0.716 0.000 1.137 226 G CA -1.522 43.390 45.100 -0.313 0.000 0.870 226 G HN 0.024 8.316 8.290 0.003 0.000 0.496 227 F N 0.580 119.969 119.950 -0.935 0.000 2.492 227 F HA 0.855 5.211 4.527 -0.582 -0.179 0.327 227 F C -0.578 174.572 175.800 -1.084 0.000 1.079 227 F CA -1.412 56.010 58.000 -0.963 0.000 0.967 227 F CB 4.072 42.160 39.000 -1.519 0.000 1.169 227 F HN 0.679 8.467 8.300 -0.677 0.106 0.472 228 Y N -0.357 119.566 120.300 -0.629 0.000 2.536 228 Y HA 0.662 5.146 4.550 -0.339 -0.137 0.347 228 Y C 0.191 175.813 175.900 -0.464 0.000 1.000 228 Y CA -1.755 55.957 58.100 -0.647 0.000 1.051 228 Y CB 3.775 41.485 38.460 -1.250 0.000 1.259 228 Y HN 1.001 8.986 8.280 -0.492 0.000 0.468 229 T N 4.468 119.000 114.554 -0.037 0.000 2.907 229 T HA -0.027 4.543 4.350 0.128 -0.143 0.298 229 T C -0.981 173.839 174.700 0.200 0.000 1.017 229 T CA 0.898 63.062 62.100 0.107 0.000 1.118 229 T CB 0.753 69.710 68.868 0.148 0.000 0.948 229 T HN 0.263 8.514 8.240 0.018 0.000 0.531 230 H N 7.735 126.939 119.070 0.223 0.000 3.109 230 H HA 0.019 4.929 4.556 0.590 0.000 0.266 230 H C 0.593 176.083 175.328 0.269 0.000 1.334 230 H CA -0.530 55.734 56.048 0.360 0.000 1.456 230 H CB -0.670 29.269 29.762 0.296 0.000 1.587 230 H HN 0.108 8.493 8.280 0.347 0.103 0.500 231 V N 7.339 127.520 119.914 0.446 0.000 2.282 231 V HA -0.536 3.765 4.120 0.302 0.000 0.249 231 V C 1.876 178.182 176.094 0.353 0.000 1.057 231 V CA 4.448 66.963 62.300 0.357 0.000 1.032 231 V CB -0.370 31.638 31.823 0.308 0.000 0.645 231 V HN -0.259 8.178 8.190 0.411 0.000 0.447 232 F N -0.808 119.346 119.950 0.340 0.000 2.095 232 F HA -0.298 4.326 4.527 0.162 0.000 0.298 232 F C 1.550 177.434 175.800 0.140 0.000 1.104 232 F CA 2.989 61.124 58.000 0.224 0.000 1.232 232 F CB -0.131 39.002 39.000 0.221 0.000 0.987 232 F HN -0.328 8.351 8.300 0.631 0.000 0.475 233 R N -3.764 116.689 120.500 -0.079 0.000 2.241 233 R HA -0.273 3.842 4.340 -0.376 0.000 0.224 233 R C 0.876 177.091 176.300 -0.142 0.000 1.101 233 R CA 2.164 58.107 56.100 -0.261 0.000 0.995 233 R CB -0.137 29.994 30.300 -0.283 0.000 0.870 233 R HN -0.604 7.790 8.270 0.206 0.000 0.463 234 L N -4.572 116.641 121.223 -0.017 0.000 2.808 234 L HA 0.338 4.751 4.340 0.122 0.000 0.246 234 L C 0.227 177.188 176.870 0.152 0.000 1.153 234 L CA -0.871 54.042 54.840 0.123 0.000 0.956 234 L CB 0.361 42.542 42.059 0.204 0.000 1.270 234 L HN -0.511 7.566 8.230 0.042 0.178 0.528 235 K N 1.835 122.213 120.400 -0.036 0.000 2.103 235 K HA -0.423 3.923 4.320 0.043 0.000 0.207 235 K C 1.382 177.954 176.600 -0.047 0.000 1.048 235 K CA 3.894 60.150 56.287 -0.052 0.000 0.930 235 K CB -0.294 32.082 32.500 -0.208 0.000 0.716 235 K HN -0.071 7.872 8.250 -0.179 0.200 0.444 236 K N -3.212 117.150 120.400 -0.063 0.000 2.147 236 K HA -0.193 4.084 4.320 -0.071 0.000 0.205 236 K C 2.121 178.729 176.600 0.014 0.000 1.049 236 K CA 2.289 58.554 56.287 -0.036 0.000 0.936 236 K CB -1.082 31.401 32.500 -0.029 0.000 0.722 236 K HN 0.298 8.460 8.250 -0.117 0.018 0.446 237 W N 1.040 122.304 121.300 -0.059 0.000 2.409 237 W HA -0.244 4.365 4.660 -0.086 0.000 0.299 237 W C 1.445 177.906 176.519 -0.097 0.000 1.203 237 W CA 3.749 61.053 57.345 -0.068 0.000 1.298 237 W CB 0.070 29.515 29.460 -0.025 0.000 1.127 237 W HN -0.625 7.601 8.180 0.263 0.112 0.528 238 I N -0.698 119.776 120.570 -0.159 0.000 2.099 238 I HA -0.778 2.892 4.170 -0.834 0.000 0.239 238 I C 1.988 177.806 176.117 -0.497 0.000 1.066 238 I CA 4.384 65.422 61.300 -0.435 0.000 1.324 238 I CB -0.332 37.601 38.000 -0.111 0.000 1.037 238 I HN -0.208 8.021 8.210 0.161 0.078 0.401 239 Q N -1.693 117.926 119.800 -0.302 0.000 2.077 239 Q HA -0.481 3.689 4.340 -0.282 0.000 0.206 239 Q C 2.249 178.049 176.000 -0.334 0.000 0.989 239 Q CA 3.527 59.166 55.803 -0.272 0.000 0.853 239 Q CB -0.391 28.252 28.738 -0.160 0.000 0.907 239 Q HN 0.188 8.340 8.270 -0.197 0.000 0.418 240 K N -0.126 120.070 120.400 -0.339 0.000 1.991 240 K HA -0.362 3.930 4.320 -0.276 -0.138 0.212 240 K C 2.533 178.853 176.600 -0.465 0.000 1.049 240 K CA 3.172 59.253 56.287 -0.344 0.000 0.932 240 K CB 0.036 32.373 32.500 -0.271 0.000 0.717 240 K HN -0.513 7.552 8.250 -0.300 0.005 0.441 241 V N -1.946 117.590 119.914 -0.630 0.000 2.515 241 V HA -0.345 3.562 4.120 -0.353 0.000 0.250 241 V C 1.657 177.445 176.094 -0.510 0.000 1.058 241 V CA 3.137 65.130 62.300 -0.513 0.000 1.064 241 V CB -0.066 31.292 31.823 -0.774 0.000 0.675 241 V HN -0.584 7.109 8.190 -0.828 0.000 0.461 242 I N -1.358 118.796 120.570 -0.693 0.000 2.353 242 I HA -0.442 3.232 4.170 -0.827 0.000 0.248 242 I C 1.152 177.087 176.117 -0.303 0.000 1.119 242 I CA 3.235 64.126 61.300 -0.682 0.000 1.417 242 I CB -0.110 37.398 38.000 -0.820 0.000 1.078 242 I HN -0.126 7.644 8.210 -0.718 0.009 0.421 243 D N -3.460 116.764 120.400 -0.293 0.000 2.328 243 D HA -0.053 4.514 4.640 -0.121 0.000 0.221 243 D C 0.619 176.777 176.300 -0.237 0.000 1.072 243 D CA 0.944 54.828 54.000 -0.192 0.000 0.850 243 D CB -0.088 40.615 40.800 -0.162 0.000 0.922 243 D HN -0.124 8.038 8.370 -0.346 0.000 0.516 244 Q N -2.931 116.636 119.800 -0.389 0.000 2.316 244 Q HA 0.089 4.184 4.340 -0.408 0.000 0.235 244 Q C -0.833 174.727 176.000 -0.733 0.000 0.863 244 Q CA 0.728 56.164 55.803 -0.612 0.000 0.939 244 Q CB 1.940 30.148 28.738 -0.884 0.000 1.108 244 Q HN -0.525 7.301 8.270 -0.413 0.196 0.522 245 F N 0.000 119.930 119.950 -0.034 0.000 2.286 245 F HA 0.000 4.583 4.527 0.094 0.000 0.279 245 F CA 0.000 58.056 58.000 0.093 0.000 1.383 245 F CB 0.000 39.056 39.000 0.093 0.000 1.145 245 F HN 0.000 8.176 8.300 -0.206 0.000 0.574