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 1k42_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVANINGGF ESTPAGVVTD LAEGVEGWDL NVGSSVTNPP VFEVLETSDA DATA SEQUENCE PEGNKVLAVT VNGVGNNPWD IEATAFPVNV RPGVTYTYTI WARAEQDGAV DATA SEQUENCE VSFTVGNQSF QEYGRLHEQQ ITTEWQPFTF EFTVSDQETV IRAPIHFGYA DATA SEQUENCE ANVGNTIYID GLAIASQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 L N 4.267 125.486 121.223 -0.007 0.000 2.742 2 L HA -0.028 4.312 4.340 -0.001 0.000 0.275 2 L C -0.506 176.371 176.870 0.013 0.000 1.141 2 L CA 0.347 55.188 54.840 0.002 0.000 0.987 2 L CB -1.129 40.933 42.059 0.004 0.000 1.319 2 L HN 0.181 8.406 8.230 -0.009 0.000 0.478 3 V N 4.880 124.804 119.914 0.017 0.000 3.295 3 V HA -0.064 4.078 4.120 0.037 0.000 0.308 3 V C -0.241 175.898 176.094 0.076 0.000 1.068 3 V CA -1.050 61.274 62.300 0.040 0.000 1.062 3 V CB 1.932 33.772 31.823 0.028 0.000 1.162 3 V HN -0.187 8.008 8.190 0.009 0.000 0.456 4 A N 3.281 126.182 122.820 0.136 0.000 1.872 4 A HA -0.206 4.196 4.320 0.137 0.000 0.214 4 A C -0.420 177.227 177.584 0.104 0.000 1.187 4 A CA 1.784 53.917 52.037 0.160 0.000 0.614 4 A CB 0.190 19.358 19.000 0.279 0.000 0.826 4 A HN 0.353 8.595 8.150 0.153 0.000 0.442 5 N N -0.438 118.323 118.700 0.102 0.000 2.458 5 N HA -0.052 4.738 4.740 0.083 0.000 0.270 5 N C -1.206 174.327 175.510 0.039 0.000 1.102 5 N CA 0.217 53.313 53.050 0.076 0.000 0.967 5 N CB 0.533 39.066 38.487 0.076 0.000 1.078 5 N HN -0.772 7.678 8.380 0.116 0.000 0.471 6 I N 6.043 126.626 120.570 0.022 0.000 2.362 6 I HA 0.078 4.244 4.170 -0.006 0.000 0.289 6 I C -0.736 175.372 176.117 -0.015 0.000 0.994 6 I CA -0.736 60.560 61.300 -0.007 0.000 1.158 6 I CB 1.814 39.800 38.000 -0.024 0.000 1.315 6 I HN -0.433 7.792 8.210 0.025 0.000 0.451 7 N N 3.073 121.755 118.700 -0.030 0.000 2.828 7 N HA -0.361 4.339 4.740 -0.067 0.000 0.248 7 N C 1.050 176.500 175.510 -0.101 0.000 1.044 7 N CA 1.645 54.660 53.050 -0.058 0.000 0.851 7 N CB -0.553 37.912 38.487 -0.036 0.000 1.136 7 N HN 0.948 9.310 8.380 -0.030 0.000 0.572 8 G N -2.699 106.088 108.800 -0.022 0.000 2.479 8 G HA2 -0.249 3.870 3.960 0.375 0.000 0.220 8 G HA3 -0.249 4.147 3.960 0.132 -0.357 0.220 8 G C -0.450 174.276 174.900 -0.290 0.000 1.115 8 G CA 1.724 46.878 45.100 0.090 0.000 0.757 8 G HN -0.190 8.110 8.290 -0.005 -0.014 0.560 9 G N -2.629 105.983 108.800 -0.313 0.000 4.098 9 G HA2 0.090 3.883 3.960 -0.336 0.000 0.300 9 G HA3 0.090 3.987 3.960 -0.105 0.000 0.300 9 G C -0.967 173.868 174.900 -0.109 0.000 1.187 9 G CA -1.665 43.275 45.100 -0.268 0.000 0.964 9 G HN -0.389 7.757 8.290 -0.179 0.036 0.559 10 F N -3.167 116.665 119.950 -0.196 0.000 2.907 10 F HA -0.439 4.053 4.527 -0.058 0.000 0.244 10 F C -0.566 175.182 175.800 -0.087 0.000 1.007 10 F CA 0.143 58.068 58.000 -0.125 0.000 0.872 10 F CB -2.629 36.267 39.000 -0.173 0.000 0.767 10 F HN -0.285 7.135 8.300 -1.228 0.144 0.837 11 E N -1.838 118.372 120.200 0.018 0.000 2.060 11 E HA -0.189 4.163 4.350 0.003 0.000 0.189 11 E C 0.967 177.574 176.600 0.012 0.000 0.974 11 E CA 2.508 58.909 56.400 0.001 0.000 0.808 11 E CB 0.316 29.995 29.700 -0.035 0.000 0.768 11 E HN 0.239 8.571 8.360 -0.047 0.000 0.453 12 S N -2.209 113.497 115.700 0.010 0.000 2.489 12 S HA -0.072 4.402 4.470 0.007 0.000 0.228 12 S C 0.126 174.748 174.600 0.036 0.000 0.995 12 S CA 1.785 59.993 58.200 0.013 0.000 0.934 12 S CB -0.110 63.092 63.200 0.003 0.000 0.771 12 S HN -0.092 8.359 8.310 -0.000 -0.141 0.522 13 T N 5.011 119.606 114.554 0.067 0.000 2.751 13 T HA 0.053 4.450 4.350 0.077 0.000 0.290 13 T C -2.047 172.697 174.700 0.074 0.000 0.919 13 T CA -1.633 60.523 62.100 0.094 0.000 1.136 13 T CB 0.026 68.999 68.868 0.175 0.000 0.875 13 T HN -0.620 7.623 8.240 0.075 0.042 0.532 14 P HA -0.042 4.396 4.420 0.031 0.000 0.280 14 P C -0.808 176.515 177.300 0.037 0.000 1.244 14 P CA -0.869 62.253 63.100 0.037 0.000 0.784 14 P CB 0.538 32.255 31.700 0.029 0.000 0.913 15 A N 2.740 125.578 122.820 0.029 0.000 2.614 15 A HA -0.435 3.997 4.320 0.020 -0.100 0.231 15 A C -0.064 177.535 177.584 0.026 0.000 1.076 15 A CA 1.199 53.251 52.037 0.024 0.000 0.767 15 A CB 0.319 19.333 19.000 0.022 0.000 1.012 15 A HN -0.092 8.361 8.150 0.025 -0.288 0.512 16 G N -0.043 108.771 108.800 0.023 0.000 2.462 16 G HA2 -0.205 3.768 3.960 0.021 0.000 0.424 16 G HA3 -0.205 3.772 3.960 0.029 0.000 0.424 16 G C -1.789 173.128 174.900 0.028 0.000 1.573 16 G CA -0.998 44.117 45.100 0.025 0.000 0.913 16 G HN -0.308 7.993 8.290 0.018 0.000 0.672 17 V N 4.208 124.136 119.914 0.024 0.000 2.788 17 V HA -0.187 3.946 4.120 0.022 0.000 0.307 17 V C -0.662 175.462 176.094 0.051 0.000 1.069 17 V CA 1.178 63.494 62.300 0.028 0.000 1.173 17 V CB 0.912 32.745 31.823 0.016 0.000 0.925 17 V HN 0.113 8.315 8.190 0.020 0.000 0.492 18 V N 6.958 126.920 119.914 0.079 0.000 2.607 18 V HA 0.126 4.298 4.120 0.085 0.000 0.289 18 V C 0.054 176.210 176.094 0.103 0.000 1.053 18 V CA -0.475 61.887 62.300 0.103 0.000 0.996 18 V CB 0.414 32.324 31.823 0.146 0.000 0.995 18 V HN 0.103 8.344 8.190 0.085 0.000 0.476 19 T N 1.950 116.556 114.554 0.087 0.000 3.000 19 T HA 0.008 4.403 4.350 0.076 0.000 0.248 19 T C -0.729 174.024 174.700 0.088 0.000 1.034 19 T CA 0.115 62.261 62.100 0.077 0.000 1.060 19 T CB 0.750 69.651 68.868 0.055 0.000 0.983 19 T HN 0.194 8.482 8.240 0.080 0.000 0.482 20 D N 2.353 122.805 120.400 0.087 0.000 2.402 20 D HA 0.268 4.958 4.640 0.083 0.000 0.252 20 D C 0.163 176.504 176.300 0.068 0.000 1.294 20 D CA -0.395 53.651 54.000 0.077 0.000 0.948 20 D CB 2.017 42.853 40.800 0.059 0.000 1.202 20 D HN -0.433 7.988 8.370 0.086 0.000 0.561 21 L N 2.203 123.455 121.223 0.047 0.000 2.127 21 L HA -0.300 4.037 4.340 -0.006 0.000 0.211 21 L C 1.249 178.116 176.870 -0.004 0.000 1.089 21 L CA 2.618 57.432 54.840 -0.043 0.000 0.757 21 L CB -1.079 40.801 42.059 -0.297 0.000 0.899 21 L HN 0.265 8.542 8.230 0.079 0.000 0.434 22 A N -1.625 121.199 122.820 0.008 0.000 1.978 22 A HA -0.157 4.176 4.320 0.022 0.000 0.220 22 A C 0.433 178.074 177.584 0.095 0.000 1.170 22 A CA 2.282 54.343 52.037 0.039 0.000 0.636 22 A CB -0.051 18.968 19.000 0.031 0.000 0.810 22 A HN -0.110 8.029 8.150 0.007 0.016 0.448 23 E N -4.038 116.210 120.200 0.080 0.000 2.989 23 E HA 0.202 4.611 4.350 0.098 0.000 0.207 23 E C 0.082 176.734 176.600 0.088 0.000 0.989 23 E CA -1.403 55.047 56.400 0.084 0.000 1.186 23 E CB 0.058 29.796 29.700 0.063 0.000 1.141 23 E HN -0.586 7.687 8.360 0.065 0.126 0.454 24 G N 0.033 108.897 108.800 0.108 0.000 2.610 24 G HA2 0.073 4.095 3.960 0.103 0.000 0.215 24 G HA3 0.073 4.113 3.960 0.133 0.000 0.215 24 G C -0.603 174.387 174.900 0.150 0.000 1.243 24 G CA 0.365 45.539 45.100 0.123 0.000 0.847 24 G HN -0.405 7.800 8.290 0.113 0.152 0.560 25 V N 1.709 121.750 119.914 0.212 0.000 2.407 25 V HA 0.071 4.298 4.120 0.179 0.000 0.278 25 V C 0.681 176.864 176.094 0.149 0.000 1.037 25 V CA -2.437 59.996 62.300 0.222 0.000 0.900 25 V CB 0.278 32.322 31.823 0.369 0.000 0.983 25 V HN -0.657 7.677 8.190 0.240 0.000 0.459 26 E N 9.505 129.744 120.200 0.065 0.000 2.118 26 E HA -0.253 4.066 4.350 -0.052 0.000 0.195 26 E C 0.433 176.980 176.600 -0.088 0.000 0.992 26 E CA 2.621 59.002 56.400 -0.031 0.000 0.804 26 E CB -0.157 29.515 29.700 -0.046 0.000 0.741 26 E HN 0.711 9.111 8.360 0.066 0.000 0.458 27 G N -5.039 103.763 108.800 0.004 0.000 3.088 27 G HA2 0.032 4.144 3.960 -0.070 0.000 0.217 27 G HA3 0.032 4.201 3.960 0.039 -0.186 0.217 27 G C -1.652 173.401 174.900 0.256 0.000 1.159 27 G CA -0.158 44.967 45.100 0.041 0.000 0.760 27 G HN 0.409 8.703 8.290 0.031 0.014 0.550 28 W N 0.129 121.415 121.300 -0.022 0.000 2.830 28 W HA 0.626 5.520 4.660 0.096 -0.176 0.335 28 W C -2.617 174.001 176.519 0.165 0.000 1.043 28 W CA -0.481 56.888 57.345 0.040 0.000 1.239 28 W CB 2.767 32.127 29.460 -0.167 0.000 1.378 28 W HN -0.498 7.635 8.180 0.267 0.208 0.456 29 D N 2.555 123.072 120.400 0.195 0.000 2.481 29 D HA 0.652 5.547 4.640 0.156 -0.161 0.244 29 D C -1.248 174.978 176.300 -0.122 0.000 1.057 29 D CA -1.745 52.313 54.000 0.096 0.000 0.848 29 D CB 4.202 45.066 40.800 0.107 0.000 1.388 29 D HN 0.214 8.571 8.370 -0.023 0.000 0.475 30 L N -1.111 120.004 121.223 -0.180 0.000 2.304 30 L HA 0.804 5.129 4.340 -0.307 -0.169 0.268 30 L C -0.746 175.957 176.870 -0.278 0.000 1.010 30 L CA -1.751 52.881 54.840 -0.346 0.000 0.813 30 L CB 2.369 43.962 42.059 -0.775 0.000 1.315 30 L HN -0.419 7.607 8.230 -0.134 0.124 0.445 31 N N -2.209 116.351 118.700 -0.234 0.000 2.537 31 N HA 0.190 4.871 4.740 -0.098 0.000 0.281 31 N C -2.090 173.407 175.510 -0.023 0.000 1.097 31 N CA 0.406 53.386 53.050 -0.117 0.000 0.964 31 N CB 3.454 41.867 38.487 -0.124 0.000 1.588 31 N HN -0.092 8.140 8.380 -0.247 0.000 0.511 32 V N -0.143 119.798 119.914 0.044 0.000 2.483 32 V HA 0.962 5.374 4.120 0.130 -0.214 0.295 32 V C -0.007 176.143 176.094 0.093 0.000 1.035 32 V CA -2.134 60.234 62.300 0.113 0.000 0.896 32 V CB 1.621 33.548 31.823 0.174 0.000 0.986 32 V HN 0.221 8.432 8.190 0.035 0.000 0.447 33 G N 4.496 113.374 108.800 0.130 0.000 2.753 33 G HA2 0.272 4.283 3.960 0.085 0.000 0.285 33 G HA3 0.272 4.351 3.960 0.199 0.000 0.285 33 G C -0.498 174.477 174.900 0.126 0.000 1.344 33 G CA -1.224 43.957 45.100 0.135 0.000 1.050 33 G HN -0.136 8.250 8.290 0.160 0.000 0.532 34 S N -1.132 114.645 115.700 0.127 0.000 2.547 34 S HA -0.126 4.384 4.470 0.067 0.000 0.235 34 S C 0.804 175.451 174.600 0.079 0.000 0.980 34 S CA 1.518 59.772 58.200 0.090 0.000 0.941 34 S CB -0.006 63.245 63.200 0.085 0.000 0.763 34 S HN 0.349 8.744 8.310 0.142 0.000 0.532 35 S N -0.390 115.372 115.700 0.103 0.000 2.406 35 S HA -0.119 4.419 4.470 -0.023 -0.082 0.228 35 S C 0.017 174.615 174.600 -0.004 0.000 1.020 35 S CA 1.610 59.813 58.200 0.004 0.000 0.965 35 S CB 0.364 63.502 63.200 -0.102 0.000 0.798 35 S HN -0.068 8.274 8.310 0.180 0.076 0.488 36 V N 3.974 123.909 119.914 0.035 0.000 2.399 36 V HA -0.214 3.911 4.120 0.007 0.000 0.245 36 V C 0.487 176.587 176.094 0.011 0.000 1.089 36 V CA 1.188 63.503 62.300 0.026 0.000 1.196 36 V CB -1.733 30.127 31.823 0.062 0.000 1.221 36 V HN -0.582 7.635 8.190 0.072 0.016 0.482 37 T N 7.289 121.839 114.554 -0.007 0.000 2.951 37 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 37 T C 0.190 174.883 174.700 -0.012 0.000 1.073 37 T CA 2.134 64.228 62.100 -0.009 0.000 1.134 37 T CB 0.516 69.374 68.868 -0.016 0.000 0.884 37 T HN -0.047 8.174 8.240 -0.017 0.009 0.479 38 N N 0.874 119.563 118.700 -0.019 0.000 2.361 38 N HA 0.376 5.100 4.740 -0.027 0.000 0.302 38 N C -2.886 172.598 175.510 -0.045 0.000 1.074 38 N CA -2.355 50.677 53.050 -0.031 0.000 0.850 38 N CB 2.787 41.253 38.487 -0.035 0.000 1.228 38 N HN -0.651 7.693 8.380 -0.019 0.025 0.491 39 P HA 0.385 4.760 4.420 -0.075 0.000 0.280 39 P C -2.387 174.805 177.300 -0.181 0.000 1.300 39 P CA -1.414 61.629 63.100 -0.095 0.000 0.785 39 P CB -0.492 31.163 31.700 -0.075 0.000 0.874 40 P HA 0.176 4.558 4.420 -0.297 -0.140 0.276 40 P C -1.435 175.427 177.300 -0.730 0.000 1.261 40 P CA -1.390 61.434 63.100 -0.459 0.000 0.800 40 P CB 1.831 33.239 31.700 -0.487 0.000 1.066 41 V N 0.156 119.676 119.914 -0.657 0.000 2.370 41 V HA 0.123 3.949 4.120 -0.491 0.000 0.283 41 V C -1.467 174.283 176.094 -0.573 0.000 1.023 41 V CA -0.350 61.627 62.300 -0.538 0.000 0.857 41 V CB 1.614 33.272 31.823 -0.275 0.000 0.985 41 V HN -0.337 7.556 8.190 -0.494 0.000 0.443 42 F N 8.095 128.002 119.950 -0.071 0.000 2.375 42 F HA 0.295 4.753 4.527 -0.116 0.000 0.361 42 F C -1.434 174.324 175.800 -0.070 0.000 1.117 42 F CA -1.899 56.056 58.000 -0.074 0.000 1.037 42 F CB 0.860 39.848 39.000 -0.020 0.000 1.192 42 F HN 0.598 8.713 8.300 -0.308 0.000 0.452 43 E N 3.332 123.564 120.200 0.053 0.000 2.392 43 E HA 0.307 4.764 4.350 0.043 -0.081 0.279 43 E C -2.870 173.687 176.600 -0.072 0.000 0.964 43 E CA -1.380 55.018 56.400 -0.002 0.000 0.777 43 E CB 5.012 34.693 29.700 -0.032 0.000 1.249 43 E HN -0.030 8.330 8.360 0.001 0.000 0.449 44 V N 2.283 122.171 119.914 -0.044 0.000 2.617 44 V HA 0.676 4.865 4.120 -0.195 -0.186 0.298 44 V C -0.804 175.271 176.094 -0.032 0.000 1.048 44 V CA -1.566 60.685 62.300 -0.083 0.000 0.964 44 V CB 1.225 33.035 31.823 -0.021 0.000 1.004 44 V HN -0.158 8.031 8.190 -0.002 0.000 0.466 45 L N 4.503 125.717 121.223 -0.015 0.000 2.388 45 L HA 0.584 4.951 4.340 0.044 0.000 0.264 45 L C -2.176 174.724 176.870 0.050 0.000 0.998 45 L CA -0.904 53.968 54.840 0.054 0.000 0.817 45 L CB 4.201 46.351 42.059 0.152 0.000 1.338 45 L HN 0.322 8.517 8.230 -0.059 0.000 0.414 46 E N 3.704 123.930 120.200 0.045 0.000 2.145 46 E HA 0.792 5.407 4.350 0.021 -0.252 0.262 46 E C -1.203 175.417 176.600 0.033 0.000 0.883 46 E CA -1.353 55.065 56.400 0.029 0.000 0.748 46 E CB 1.609 31.319 29.700 0.017 0.000 1.140 46 E HN 0.314 8.702 8.360 0.046 0.000 0.417 47 T N 1.522 116.095 114.554 0.032 0.000 2.864 47 T HA 0.292 4.657 4.350 0.024 0.000 0.299 47 T C -0.850 173.855 174.700 0.008 0.000 1.166 47 T CA -2.073 60.046 62.100 0.032 0.000 1.007 47 T CB 2.232 71.138 68.868 0.064 0.000 1.219 47 T HN -0.178 8.077 8.240 0.025 0.000 0.506 48 S N -1.623 114.081 115.700 0.006 0.000 2.710 48 S HA -0.006 4.696 4.470 -0.040 -0.256 0.224 48 S C -0.424 174.169 174.600 -0.012 0.000 0.948 48 S CA -0.623 57.567 58.200 -0.017 0.000 0.949 48 S CB 0.079 63.272 63.200 -0.012 0.000 0.778 48 S HN 0.276 8.595 8.310 0.016 0.000 0.498 49 D N -0.556 119.865 120.400 0.034 0.000 2.392 49 D HA 0.124 4.808 4.640 0.073 0.000 0.206 49 D C -0.655 175.608 176.300 -0.063 0.000 1.046 49 D CA 0.248 54.315 54.000 0.112 0.000 0.865 49 D CB 0.493 41.470 40.800 0.294 0.000 0.969 49 D HN -0.261 8.032 8.370 0.053 0.109 0.509 50 A N 0.421 123.131 122.820 -0.183 0.000 2.531 50 A HA -0.062 3.595 4.320 -1.105 0.000 0.236 50 A C -1.097 176.042 177.584 -0.741 0.000 1.062 50 A CA -0.931 50.740 52.037 -0.610 0.000 0.760 50 A CB 0.079 18.873 19.000 -0.342 0.000 0.995 50 A HN -0.820 7.292 8.150 -0.062 0.000 0.501 51 P HA -0.105 3.749 4.420 -0.942 0.000 0.217 51 P C -0.529 176.305 177.300 -0.776 0.000 1.154 51 P CA 0.928 63.374 63.100 -1.091 0.000 0.841 51 P CB 0.996 31.651 31.700 -1.742 0.000 0.790 52 E N -0.247 119.582 120.200 -0.618 0.000 2.042 52 E HA 0.060 4.194 4.350 -0.360 0.000 0.260 52 E C -0.231 176.214 176.600 -0.259 0.000 0.975 52 E CA -1.553 54.622 56.400 -0.375 0.000 0.799 52 E CB -0.362 29.172 29.700 -0.277 0.000 1.131 52 E HN -0.682 7.517 8.360 -0.661 -0.235 0.423 53 G N 7.851 116.515 108.800 -0.227 0.000 2.559 53 G HA2 -0.408 3.472 3.960 -0.133 0.000 0.282 53 G HA3 -0.408 3.631 3.960 -0.121 -0.152 0.282 53 G C -0.820 173.987 174.900 -0.154 0.000 1.177 53 G CA 1.033 46.041 45.100 -0.153 0.000 0.960 53 G HN -0.079 8.062 8.290 -0.248 0.000 0.540 54 N N 4.364 122.995 118.700 -0.115 0.000 2.471 54 N HA 0.260 4.990 4.740 -0.124 -0.064 0.264 54 N C -2.171 173.308 175.510 -0.051 0.000 1.493 54 N CA -0.132 52.863 53.050 -0.091 0.000 0.932 54 N CB 1.875 40.327 38.487 -0.059 0.000 1.405 54 N HN 0.114 8.439 8.380 -0.091 0.000 0.505 55 K N -0.424 119.945 120.400 -0.052 0.000 2.482 55 K HA 0.847 5.381 4.320 0.001 -0.213 0.251 55 K C -2.185 174.412 176.600 -0.005 0.000 0.936 55 K CA -0.979 55.306 56.287 -0.003 0.000 0.791 55 K CB 3.891 36.413 32.500 0.037 0.000 1.213 55 K HN -0.832 7.366 8.250 -0.087 0.000 0.428 56 V N -2.960 116.905 119.914 -0.082 0.000 3.202 56 V HA 0.436 4.355 4.120 -0.335 0.000 0.306 56 V C -3.007 172.624 176.094 -0.771 0.000 1.283 56 V CA -3.218 58.886 62.300 -0.326 0.000 1.065 56 V CB 3.856 35.715 31.823 0.060 0.000 1.079 56 V HN 0.325 8.481 8.190 -0.056 0.000 0.448 57 L N 0.496 120.907 121.223 -1.353 0.000 2.283 57 L HA 0.580 4.622 4.340 -0.708 -0.127 0.281 57 L C -1.587 174.960 176.870 -0.539 0.000 1.033 57 L CA -1.467 52.765 54.840 -1.013 0.000 0.848 57 L CB 1.671 42.931 42.059 -1.332 0.000 1.226 57 L HN -0.066 7.293 8.230 -1.452 0.000 0.429 58 A N 7.604 130.134 122.820 -0.483 0.000 2.354 58 A HA 0.196 3.624 4.320 -1.487 0.000 0.281 58 A C -1.782 175.439 177.584 -0.605 0.000 1.174 58 A CA -0.818 50.631 52.037 -0.981 0.000 0.828 58 A CB 0.385 18.775 19.000 -1.016 0.000 1.099 58 A HN 0.539 8.478 8.150 -0.352 0.000 0.516 59 V N 4.935 124.525 119.914 -0.540 0.000 2.628 59 V HA 0.813 5.090 4.120 -0.226 -0.293 0.306 59 V C 0.027 175.973 176.094 -0.248 0.000 1.045 59 V CA -2.767 59.364 62.300 -0.281 0.000 0.905 59 V CB 3.853 35.562 31.823 -0.191 0.000 0.997 59 V HN 0.085 7.776 8.190 -0.638 0.116 0.436 60 T N 8.418 122.840 114.554 -0.219 0.000 3.029 60 T HA 0.114 4.405 4.350 -0.097 0.000 0.346 60 T C -0.995 173.638 174.700 -0.111 0.000 1.211 60 T CA -0.132 61.882 62.100 -0.143 0.000 1.009 60 T CB -0.206 68.573 68.868 -0.147 0.000 1.084 60 T HN -0.036 8.038 8.240 -0.277 0.000 0.536 61 V N 7.858 127.753 119.914 -0.031 0.000 2.385 61 V HA 0.011 4.113 4.120 -0.029 0.000 0.269 61 V C -1.879 174.216 176.094 0.002 0.000 1.043 61 V CA -0.577 61.727 62.300 0.006 0.000 0.906 61 V CB -0.550 31.335 31.823 0.103 0.000 0.995 61 V HN -0.345 7.846 8.190 0.002 0.000 0.467 62 N N 5.001 123.688 118.700 -0.021 0.000 2.651 62 N HA 0.101 4.922 4.740 0.000 -0.081 0.277 62 N C -1.531 173.967 175.510 -0.019 0.000 1.787 62 N CA -0.538 52.503 53.050 -0.015 0.000 0.818 62 N CB 0.700 39.172 38.487 -0.024 0.000 1.316 62 N HN 0.259 8.615 8.380 -0.040 0.000 0.503 63 G N -1.168 107.624 108.800 -0.014 0.000 2.509 63 G HA2 -0.117 3.834 3.960 -0.015 0.000 0.216 63 G HA3 -0.117 3.829 3.960 -0.024 0.000 0.216 63 G C -1.636 173.251 174.900 -0.021 0.000 3.092 63 G CA 0.107 45.196 45.100 -0.018 0.000 0.700 63 G HN -0.495 7.792 8.290 -0.005 0.000 0.451 64 V N -0.155 119.748 119.914 -0.019 0.000 3.653 64 V HA 0.774 4.969 4.120 -0.045 -0.102 0.282 64 V C -0.538 175.526 176.094 -0.049 0.000 0.993 64 V CA -2.427 59.852 62.300 -0.035 0.000 0.986 64 V CB 1.073 32.886 31.823 -0.017 0.000 1.249 64 V HN -0.081 8.102 8.190 -0.012 0.000 0.423 65 G N -2.194 106.559 108.800 -0.079 0.000 3.086 65 G HA2 0.261 4.182 3.960 -0.064 0.000 0.282 65 G HA3 0.261 4.354 3.960 -0.102 -0.194 0.282 65 G C -1.557 173.269 174.900 -0.124 0.000 1.343 65 G CA -1.067 43.978 45.100 -0.092 0.000 0.895 65 G HN -0.538 7.840 8.290 -0.096 -0.145 0.557 66 N N -1.314 117.305 118.700 -0.135 0.000 2.398 66 N HA 0.052 4.717 4.740 -0.124 0.000 0.188 66 N C -0.550 174.795 175.510 -0.275 0.000 1.122 66 N CA 0.664 53.624 53.050 -0.150 0.000 0.866 66 N CB 0.525 38.953 38.487 -0.098 0.000 0.970 66 N HN 0.407 8.720 8.380 -0.111 0.000 0.462 67 N N -1.501 116.940 118.700 -0.432 0.000 2.319 67 N HA 0.363 4.543 4.740 -0.933 0.000 0.305 67 N C -1.905 173.021 175.510 -0.972 0.000 1.103 67 N CA -2.743 49.722 53.050 -0.976 0.000 0.815 67 N CB 1.177 38.887 38.487 -1.295 0.000 1.288 67 N HN -0.535 7.560 8.380 -0.345 0.078 0.493 68 P HA 0.165 4.594 4.420 0.016 0.000 0.254 68 P C -1.886 175.393 177.300 -0.034 0.000 1.631 68 P CA -0.069 62.872 63.100 -0.266 0.000 0.861 68 P CB -1.250 30.427 31.700 -0.037 0.000 1.663 69 W N -5.891 115.421 121.300 0.021 0.000 0.734 69 W HA 0.298 4.942 4.660 -0.026 0.000 0.315 69 W C -1.407 175.092 176.519 -0.034 0.000 0.859 69 W CA -2.549 54.790 57.345 -0.009 0.000 1.307 69 W CB -0.880 28.593 29.460 0.022 0.000 1.264 69 W HN -0.552 7.018 8.180 -0.829 0.113 0.508 70 D N 1.612 121.995 120.400 -0.028 0.000 2.084 70 D HA -0.133 4.553 4.640 0.076 0.000 0.199 70 D C -0.650 175.713 176.300 0.106 0.000 0.981 70 D CA 2.632 56.649 54.000 0.028 0.000 0.841 70 D CB 0.719 41.488 40.800 -0.051 0.000 0.997 70 D HN -0.080 8.186 8.370 -0.175 0.000 0.454 71 I N -0.699 119.927 120.570 0.094 0.000 2.354 71 I HA 0.037 4.333 4.170 0.210 0.000 0.292 71 I C -2.359 173.866 176.117 0.180 0.000 0.989 71 I CA -0.606 60.808 61.300 0.190 0.000 1.188 71 I CB 2.034 40.194 38.000 0.267 0.000 1.342 71 I HN -0.522 7.619 8.210 0.014 0.077 0.457 72 E N 7.535 127.790 120.200 0.093 0.000 2.260 72 E HA 0.496 5.058 4.350 0.157 -0.118 0.266 72 E C -2.358 174.181 176.600 -0.102 0.000 0.887 72 E CA -1.592 54.831 56.400 0.037 0.000 0.777 72 E CB 3.980 33.663 29.700 -0.028 0.000 1.205 72 E HN -0.207 8.182 8.360 0.047 0.000 0.414 73 A N 8.138 130.899 122.820 -0.098 0.000 2.277 73 A HA 0.761 5.058 4.320 -0.292 -0.152 0.318 73 A C -0.923 176.264 177.584 -0.661 0.000 1.339 73 A CA -1.724 50.132 52.037 -0.302 0.000 0.875 73 A CB 1.786 20.781 19.000 -0.009 0.000 1.158 73 A HN 0.645 8.850 8.150 0.092 0.000 0.514 74 T N 6.218 120.406 114.554 -0.611 0.000 2.881 74 T HA 0.358 4.605 4.350 -0.566 -0.237 0.278 74 T C -1.311 172.916 174.700 -0.789 0.000 0.982 74 T CA -0.475 61.251 62.100 -0.624 0.000 0.989 74 T CB 2.231 70.813 68.868 -0.478 0.000 1.058 74 T HN 0.307 8.264 8.240 -0.471 0.000 0.529 75 A N 1.473 123.979 122.820 -0.522 0.000 2.342 75 A HA 0.822 5.071 4.320 -0.389 -0.163 0.323 75 A C -2.248 175.446 177.584 0.183 0.000 1.125 75 A CA -1.966 49.897 52.037 -0.290 0.000 0.785 75 A CB 2.946 21.847 19.000 -0.165 0.000 1.221 75 A HN 0.243 8.073 8.150 -0.345 0.112 0.463 76 F N -3.299 116.594 119.950 -0.096 0.000 2.829 76 F HA 0.504 5.026 4.527 -0.008 0.000 0.319 76 F C -3.225 172.569 175.800 -0.010 0.000 1.153 76 F CA -2.810 55.170 58.000 -0.034 0.000 0.912 76 F CB 0.728 39.700 39.000 -0.046 0.000 1.292 76 F HN 0.154 8.577 8.300 0.407 0.121 0.447 77 P HA 0.226 4.764 4.420 0.198 0.000 0.278 77 P C -1.838 175.486 177.300 0.040 0.000 1.258 77 P CA -0.648 62.437 63.100 -0.026 0.000 0.811 77 P CB 1.521 33.166 31.700 -0.091 0.000 1.063 78 V N -1.589 118.377 119.914 0.087 0.000 2.960 78 V HA 0.238 4.561 4.120 0.072 -0.160 0.315 78 V C -1.227 174.893 176.094 0.043 0.000 1.087 78 V CA -2.178 60.171 62.300 0.081 0.000 0.982 78 V CB 4.168 36.067 31.823 0.126 0.000 1.039 78 V HN -0.374 7.883 8.190 0.111 0.000 0.437 79 N N 3.025 121.744 118.700 0.031 0.000 2.284 79 N HA 0.806 5.732 4.740 -0.022 -0.199 0.300 79 N C -0.729 174.701 175.510 -0.134 0.000 1.047 79 N CA -1.378 51.666 53.050 -0.010 0.000 0.821 79 N CB 2.938 41.446 38.487 0.035 0.000 1.337 79 N HN -0.507 7.790 8.380 0.062 0.120 0.482 80 V N -3.376 116.379 119.914 -0.264 0.000 3.080 80 V HA 0.472 3.711 4.120 -1.469 0.000 0.311 80 V C -1.925 173.985 176.094 -0.307 0.000 1.389 80 V CA -2.760 59.069 62.300 -0.784 0.000 1.049 80 V CB 2.837 34.114 31.823 -0.910 0.000 1.078 80 V HN 0.455 8.554 8.190 -0.153 0.000 0.468 81 R N -1.567 118.788 120.500 -0.242 0.000 2.725 81 R HA 0.467 4.801 4.340 -0.009 0.000 0.277 81 R C -2.778 173.509 176.300 -0.022 0.000 0.987 81 R CA -3.151 52.959 56.100 0.018 0.000 0.901 81 R CB 3.115 33.526 30.300 0.186 0.000 1.207 81 R HN 0.339 8.282 8.270 -0.544 0.000 0.463 82 P HA 0.005 4.402 4.420 -0.039 0.000 0.279 82 P C -0.161 177.140 177.300 0.001 0.000 1.318 82 P CA -0.018 63.071 63.100 -0.018 0.000 0.819 82 P CB -0.451 31.243 31.700 -0.009 0.000 0.927 83 G N 4.437 113.236 108.800 -0.001 0.000 2.307 83 G HA2 -0.306 3.656 3.960 0.004 0.000 0.210 83 G HA3 -0.306 3.658 3.960 0.008 0.000 0.210 83 G C -1.165 173.743 174.900 0.012 0.000 1.005 83 G CA -0.296 44.808 45.100 0.006 0.000 0.634 83 G HN 0.200 8.479 8.290 -0.018 0.000 0.496 84 V N 2.929 122.867 119.914 0.041 0.000 2.686 84 V HA -0.004 4.115 4.120 -0.001 0.000 0.295 84 V C -0.874 175.262 176.094 0.069 0.000 1.057 84 V CA -0.363 61.965 62.300 0.047 0.000 1.012 84 V CB 1.200 33.077 31.823 0.089 0.000 1.006 84 V HN -0.752 7.397 8.190 0.055 0.074 0.477 85 T N 5.109 119.650 114.554 -0.022 0.000 2.875 85 T HA 0.580 4.894 4.350 -0.060 0.000 0.284 85 T C -0.744 173.877 174.700 -0.130 0.000 0.995 85 T CA -0.962 61.105 62.100 -0.057 0.000 1.060 85 T CB 1.020 69.846 68.868 -0.070 0.000 0.967 85 T HN -0.019 8.180 8.240 -0.068 0.000 0.476 86 Y N 3.376 123.396 120.300 -0.468 0.000 2.630 86 Y HA 0.290 4.707 4.550 -0.222 0.000 0.337 86 Y C -0.942 174.795 175.900 -0.271 0.000 1.051 86 Y CA -1.132 56.719 58.100 -0.414 0.000 1.121 86 Y CB 4.073 42.181 38.460 -0.586 0.000 1.299 86 Y HN 0.058 8.139 8.280 -0.331 0.000 0.498 87 T N 0.555 115.174 114.554 0.107 0.000 2.912 87 T HA 0.322 4.756 4.350 0.140 0.000 0.288 87 T C -2.250 172.606 174.700 0.261 0.000 1.030 87 T CA -1.161 61.027 62.100 0.147 0.000 1.020 87 T CB 2.266 71.157 68.868 0.037 0.000 1.056 87 T HN 0.266 8.466 8.240 0.115 0.110 0.480 88 Y N 5.068 125.247 120.300 -0.201 0.000 2.329 88 Y HA 0.529 5.190 4.550 -0.088 -0.164 0.328 88 Y C -2.531 173.185 175.900 -0.308 0.000 0.992 88 Y CA -1.797 56.059 58.100 -0.407 0.000 1.151 88 Y CB 3.109 40.771 38.460 -1.331 0.000 1.150 88 Y HN 0.298 8.499 8.280 -0.132 0.000 0.450 89 T N 9.843 124.166 114.554 -0.385 0.000 2.893 89 T HA 0.791 5.354 4.350 0.045 -0.185 0.293 89 T C -2.450 172.161 174.700 -0.148 0.000 1.027 89 T CA -0.677 61.358 62.100 -0.108 0.000 0.988 89 T CB 3.456 72.349 68.868 0.041 0.000 1.043 89 T HN 0.365 8.290 8.240 -0.524 0.000 0.461 90 I N 1.271 121.847 120.570 0.010 0.000 3.093 90 I HA 0.285 4.788 4.170 0.321 -0.140 0.308 90 I C -3.181 173.044 176.117 0.181 0.000 1.303 90 I CA -1.381 60.027 61.300 0.180 0.000 0.975 90 I CB 4.323 42.383 38.000 0.100 0.000 1.286 90 I HN 0.557 8.755 8.210 -0.021 0.000 0.459 91 W N 1.914 123.323 121.300 0.182 0.000 2.715 91 W HA 0.634 5.711 4.660 0.319 -0.226 0.331 91 W C -1.773 175.131 176.519 0.641 0.000 1.031 91 W CA -1.871 55.677 57.345 0.339 0.000 1.237 91 W CB 2.997 32.570 29.460 0.188 0.000 1.378 91 W HN -0.147 8.316 8.180 0.629 0.094 0.454 92 A N 1.833 125.119 122.820 0.775 0.000 2.356 92 A HA 0.900 5.833 4.320 0.819 -0.122 0.323 92 A C -2.198 175.573 177.584 0.312 0.000 1.119 92 A CA -1.982 50.463 52.037 0.680 0.000 0.790 92 A CB 3.901 23.280 19.000 0.633 0.000 1.273 92 A HN 0.290 8.789 8.150 0.580 0.000 0.452 93 R N 0.741 121.185 120.500 -0.094 0.000 2.603 93 R HA 0.516 4.946 4.340 -0.262 -0.247 0.280 93 R C -2.553 173.576 176.300 -0.286 0.000 1.185 93 R CA 0.287 56.069 56.100 -0.531 0.000 1.039 93 R CB 3.613 32.854 30.300 -1.765 0.000 1.247 93 R HN 0.443 8.779 8.270 0.109 0.000 0.413 94 A N 5.797 128.562 122.820 -0.092 0.000 2.282 94 A HA 0.780 5.389 4.320 0.306 -0.106 0.324 94 A C -0.648 176.905 177.584 -0.052 0.000 1.119 94 A CA -2.310 49.775 52.037 0.080 0.000 0.880 94 A CB 3.286 22.369 19.000 0.138 0.000 1.294 94 A HN 0.306 8.406 8.150 -0.082 0.000 0.493 95 E N -0.620 119.610 120.200 0.051 0.000 2.015 95 E HA -0.277 3.983 4.350 -0.150 0.000 0.191 95 E C -0.158 176.427 176.600 -0.024 0.000 0.991 95 E CA 3.321 59.704 56.400 -0.028 0.000 0.802 95 E CB 0.655 30.398 29.700 0.071 0.000 0.759 95 E HN -0.166 8.323 8.360 0.216 0.000 0.447 96 Q N -2.707 117.103 119.800 0.017 0.000 2.256 96 Q HA 0.048 4.385 4.340 -0.005 0.000 0.257 96 Q C -0.944 175.066 176.000 0.016 0.000 0.936 96 Q CA -0.770 55.039 55.803 0.010 0.000 0.903 96 Q CB 1.728 30.478 28.738 0.021 0.000 1.263 96 Q HN -0.240 8.059 8.270 0.049 0.000 0.440 97 D N 3.173 123.577 120.400 0.007 0.000 2.423 97 D HA -0.293 4.358 4.640 0.018 0.000 0.238 97 D C 0.779 177.096 176.300 0.028 0.000 1.142 97 D CA 0.353 54.363 54.000 0.016 0.000 0.884 97 D CB 0.013 40.819 40.800 0.010 0.000 1.199 97 D HN 0.067 8.436 8.370 -0.001 0.000 0.438 98 G N -0.186 108.637 108.800 0.039 0.000 2.237 98 G HA2 -0.377 3.603 3.960 0.034 0.000 0.153 98 G HA3 -0.377 3.601 3.960 0.030 0.000 0.153 98 G C -1.753 173.178 174.900 0.052 0.000 1.039 98 G CA -0.119 45.004 45.100 0.038 0.000 0.719 98 G HN -0.068 8.249 8.290 0.045 0.000 0.491 99 A N -1.388 121.475 122.820 0.071 0.000 2.350 99 A HA 0.920 5.577 4.320 0.087 -0.285 0.324 99 A C -2.127 175.511 177.584 0.089 0.000 1.118 99 A CA -1.907 50.187 52.037 0.095 0.000 0.783 99 A CB 3.461 22.542 19.000 0.135 0.000 1.236 99 A HN -0.727 7.467 8.150 0.074 0.000 0.457 100 V N 1.954 121.908 119.914 0.067 0.000 2.715 100 V HA 0.639 4.967 4.120 0.031 -0.189 0.310 100 V C -0.803 175.253 176.094 -0.064 0.000 1.054 100 V CA -1.222 61.087 62.300 0.015 0.000 0.928 100 V CB 3.414 35.218 31.823 -0.033 0.000 1.007 100 V HN -0.510 7.724 8.190 0.080 0.004 0.437 101 V N 2.620 122.444 119.914 -0.151 0.000 3.216 101 V HA 0.323 4.002 4.120 -0.735 0.000 0.302 101 V C -2.254 173.498 176.094 -0.571 0.000 1.286 101 V CA -1.404 60.568 62.300 -0.547 0.000 1.048 101 V CB 5.018 36.509 31.823 -0.553 0.000 1.081 101 V HN -0.289 7.863 8.190 -0.063 0.000 0.442 102 S N -0.176 115.028 115.700 -0.827 0.000 2.541 102 S HA 0.543 4.975 4.470 -0.300 -0.142 0.280 102 S C -1.522 172.684 174.600 -0.656 0.000 1.112 102 S CA -2.273 55.645 58.200 -0.469 0.000 0.925 102 S CB 1.925 65.120 63.200 -0.009 0.000 1.067 102 S HN -0.197 7.545 8.310 -0.946 0.000 0.479 103 F N 3.131 123.214 119.950 0.221 0.000 2.716 103 F HA 0.329 4.988 4.527 0.220 0.000 0.354 103 F C -0.679 175.136 175.800 0.024 0.000 1.168 103 F CA -1.646 56.476 58.000 0.203 0.000 1.045 103 F CB 2.002 41.205 39.000 0.339 0.000 1.311 103 F HN -0.143 8.383 8.300 0.376 0.000 0.477 104 T N 0.492 115.144 114.554 0.163 0.000 2.949 104 T HA 0.662 4.927 4.350 -0.141 0.000 0.287 104 T C -1.325 173.354 174.700 -0.035 0.000 1.034 104 T CA -2.504 59.596 62.100 -0.001 0.000 1.018 104 T CB 2.407 71.325 68.868 0.083 0.000 1.135 104 T HN 0.153 8.466 8.240 0.122 0.000 0.532 105 V N -4.335 115.525 119.914 -0.090 0.000 2.735 105 V HA 0.274 4.418 4.120 0.040 0.000 0.310 105 V C -1.226 174.836 176.094 -0.053 0.000 1.061 105 V CA -2.693 59.601 62.300 -0.009 0.000 0.913 105 V CB 1.931 33.743 31.823 -0.019 0.000 1.005 105 V HN -0.298 7.800 8.190 -0.154 0.000 0.428 106 G N 1.847 110.648 108.800 0.002 0.000 2.733 106 G HA2 0.261 4.050 3.960 -0.417 0.000 0.297 106 G HA3 0.261 4.156 3.960 -0.120 -0.007 0.297 106 G C -2.560 172.372 174.900 0.053 0.000 1.452 106 G CA 0.185 45.214 45.100 -0.117 0.000 0.940 106 G HN 0.175 8.512 8.290 0.079 0.000 0.547 107 N N 1.771 120.512 118.700 0.068 0.000 2.381 107 N HA 0.087 4.926 4.740 0.164 0.000 0.289 107 N C 1.125 176.664 175.510 0.048 0.000 1.288 107 N CA -1.119 52.009 53.050 0.131 0.000 0.960 107 N CB 1.400 40.002 38.487 0.193 0.000 1.116 107 N HN -0.188 8.146 8.380 -0.077 0.000 0.557 108 Q N -1.955 117.853 119.800 0.014 0.000 2.387 108 Q HA 0.005 4.349 4.340 0.007 0.000 0.211 108 Q C -0.408 175.436 176.000 -0.261 0.000 0.952 108 Q CA 2.179 57.950 55.803 -0.054 0.000 0.957 108 Q CB -0.610 28.103 28.738 -0.042 0.000 1.002 108 Q HN 0.544 8.834 8.270 0.034 0.000 0.502 109 S N -1.698 113.858 115.700 -0.241 0.000 2.602 109 S HA 0.043 4.093 4.470 -0.701 0.000 0.240 109 S C -0.658 173.727 174.600 -0.358 0.000 0.992 109 S CA -0.412 57.527 58.200 -0.434 0.000 0.971 109 S CB -0.293 62.787 63.200 -0.200 0.000 0.855 109 S HN -0.613 7.620 8.310 -0.099 0.018 0.481 110 F N -3.440 116.464 119.950 -0.076 0.000 2.953 110 F HA -0.422 4.039 4.527 -0.109 0.000 0.292 110 F C -1.555 174.167 175.800 -0.130 0.000 0.747 110 F CA 0.751 58.691 58.000 -0.101 0.000 1.222 110 F CB -3.331 35.616 39.000 -0.087 0.000 1.457 110 F HN -0.541 7.728 8.300 0.070 0.072 0.383 111 Q N -2.035 117.759 119.800 -0.010 0.000 2.221 111 Q HA 0.157 4.433 4.340 -0.107 0.000 0.242 111 Q C -0.943 174.837 176.000 -0.366 0.000 0.940 111 Q CA -1.005 54.701 55.803 -0.161 0.000 0.896 111 Q CB 1.435 30.072 28.738 -0.168 0.000 1.226 111 Q HN -0.376 7.828 8.270 -0.024 0.051 0.463 112 E N -1.115 118.804 120.200 -0.469 0.000 2.340 112 E HA 0.280 4.409 4.350 -0.671 -0.182 0.273 112 E C -1.628 174.598 176.600 -0.622 0.000 0.891 112 E CA -1.602 54.461 56.400 -0.562 0.000 0.757 112 E CB 2.682 32.223 29.700 -0.265 0.000 1.231 112 E HN -0.024 8.129 8.360 -0.345 0.000 0.439 113 Y N 2.097 122.421 120.300 0.041 0.000 2.624 113 Y HA 0.269 4.896 4.550 0.127 0.000 0.260 113 Y C 0.686 176.601 175.900 0.026 0.000 1.090 113 Y CA 0.692 58.873 58.100 0.136 0.000 1.347 113 Y CB 0.949 39.661 38.460 0.419 0.000 1.349 113 Y HN -0.284 7.788 8.280 -0.348 0.000 0.502 114 G N -1.968 106.874 108.800 0.070 0.000 2.522 114 G HA2 0.099 3.819 3.960 -0.400 0.000 0.304 114 G HA3 0.099 3.486 3.960 -0.955 0.000 0.304 114 G C -1.990 172.546 174.900 -0.605 0.000 1.210 114 G CA -1.435 43.362 45.100 -0.505 0.000 0.960 114 G HN -0.613 7.756 8.290 0.131 0.000 0.497 115 R N -0.803 119.199 120.500 -0.829 0.000 3.262 115 R HA 0.019 4.133 4.340 -0.376 0.000 0.270 115 R C -2.123 173.941 176.300 -0.394 0.000 1.147 115 R CA 0.093 55.911 56.100 -0.470 0.000 1.189 115 R CB 1.300 31.404 30.300 -0.327 0.000 1.271 115 R HN 0.045 7.583 8.270 -1.220 0.000 0.447 116 L N 0.746 121.837 121.223 -0.220 0.000 2.475 116 L HA 0.442 4.737 4.340 -0.075 0.000 0.253 116 L C -1.835 175.096 176.870 0.102 0.000 1.483 116 L CA -1.195 53.599 54.840 -0.076 0.000 0.869 116 L CB 1.524 43.506 42.059 -0.128 0.000 1.086 116 L HN 0.205 8.350 8.230 -0.142 0.000 0.514 117 H N 0.460 119.446 119.070 -0.140 0.000 2.511 117 H HA 0.057 4.522 4.556 -0.153 0.000 0.346 117 H C -0.234 174.974 175.328 -0.200 0.000 1.128 117 H CA -1.434 54.501 56.048 -0.189 0.000 1.342 117 H CB 0.719 30.290 29.762 -0.317 0.000 1.470 117 H HN -0.131 8.307 8.280 0.263 0.000 0.546 118 E N -0.781 119.182 120.200 -0.395 0.000 2.379 118 E HA -0.377 3.728 4.350 -0.409 0.000 0.206 118 E C -1.276 175.183 176.600 -0.235 0.000 1.297 118 E CA 0.760 56.896 56.400 -0.441 0.000 0.676 118 E CB -2.043 27.241 29.700 -0.693 0.000 1.164 118 E HN 0.094 8.285 8.360 -0.283 0.000 0.402 119 Q N -0.849 118.875 119.800 -0.126 0.000 2.333 119 Q HA 0.307 4.585 4.340 -0.104 0.000 0.268 119 Q C -0.483 175.554 176.000 0.062 0.000 1.007 119 Q CA -2.301 53.461 55.803 -0.069 0.000 0.810 119 Q CB 1.425 30.073 28.738 -0.151 0.000 1.264 119 Q HN -0.213 7.991 8.270 -0.110 0.000 0.452 120 Q N 2.767 122.626 119.800 0.097 0.000 2.330 120 Q HA -0.103 4.280 4.340 0.072 0.000 0.279 120 Q C -0.664 175.449 176.000 0.189 0.000 1.024 120 Q CA 1.050 56.922 55.803 0.114 0.000 0.900 120 Q CB 0.656 29.453 28.738 0.098 0.000 1.221 120 Q HN 0.323 8.649 8.270 0.094 0.000 0.396 121 I N 3.846 124.511 120.570 0.158 0.000 2.498 121 I HA 0.292 4.595 4.170 0.222 0.000 0.290 121 I C -0.547 175.633 176.117 0.106 0.000 1.032 121 I CA -2.622 58.785 61.300 0.179 0.000 1.073 121 I CB 1.363 39.492 38.000 0.216 0.000 1.251 121 I HN 0.470 8.751 8.210 0.118 0.000 0.426 122 T N 2.834 117.436 114.554 0.081 0.000 2.814 122 T HA 0.277 4.646 4.350 0.032 0.000 0.284 122 T C 0.977 175.663 174.700 -0.022 0.000 0.998 122 T CA -1.701 60.417 62.100 0.030 0.000 0.935 122 T CB 0.970 69.853 68.868 0.026 0.000 1.167 122 T HN 0.346 8.647 8.240 0.103 0.000 0.545 123 T N -6.214 108.311 114.554 -0.048 0.000 3.160 123 T HA -0.091 4.441 4.350 -0.122 -0.255 0.257 123 T C 0.131 174.707 174.700 -0.205 0.000 1.147 123 T CA 1.294 63.326 62.100 -0.114 0.000 1.064 123 T CB 0.387 69.205 68.868 -0.083 0.000 0.949 123 T HN 0.104 8.328 8.240 -0.027 0.000 0.526 124 E N -0.408 119.701 120.200 -0.152 0.000 2.664 124 E HA 0.087 4.277 4.350 -0.266 0.000 0.245 124 E C -1.616 174.861 176.600 -0.206 0.000 1.016 124 E CA -1.549 54.749 56.400 -0.170 0.000 0.963 124 E CB 1.992 31.694 29.700 0.003 0.000 1.360 124 E HN -0.541 7.694 8.360 -0.077 0.079 0.472 125 W N -1.349 120.049 121.300 0.163 0.000 2.332 125 W HA 0.151 5.187 4.660 0.276 -0.210 0.306 125 W C 0.288 176.952 176.519 0.241 0.000 1.149 125 W CA -0.898 56.616 57.345 0.282 0.000 1.271 125 W CB 0.845 30.547 29.460 0.403 0.000 1.243 125 W HN 0.131 8.475 8.180 0.274 0.000 0.459 126 Q N 4.029 124.050 119.800 0.367 0.000 2.325 126 Q HA 0.440 4.774 4.340 -0.010 0.000 0.262 126 Q C -1.684 174.175 176.000 -0.235 0.000 0.968 126 Q CA -2.831 53.004 55.803 0.053 0.000 0.877 126 Q CB 1.142 29.926 28.738 0.077 0.000 1.253 126 Q HN 0.425 8.951 8.270 0.425 0.000 0.448 127 P HA 0.410 3.844 4.420 -1.905 -0.157 0.281 127 P C -1.502 175.374 177.300 -0.707 0.000 1.286 127 P CA -0.605 61.714 63.100 -1.303 0.000 0.772 127 P CB 0.143 30.908 31.700 -1.557 0.000 0.862 128 F N 6.822 126.518 119.950 -0.424 0.000 2.520 128 F HA 0.267 4.727 4.527 -0.112 0.000 0.322 128 F C -1.425 174.358 175.800 -0.029 0.000 1.103 128 F CA -0.619 57.288 58.000 -0.154 0.000 0.926 128 F CB 4.134 43.066 39.000 -0.114 0.000 1.154 128 F HN 0.538 8.629 8.300 -0.349 0.000 0.453 129 T N 2.799 117.567 114.554 0.357 0.000 2.731 129 T HA 0.824 5.564 4.350 0.388 -0.158 0.300 129 T C -2.025 172.936 174.700 0.435 0.000 1.283 129 T CA -1.913 60.374 62.100 0.310 0.000 1.005 129 T CB 1.845 70.780 68.868 0.112 0.000 1.420 129 T HN -0.081 8.398 8.240 0.399 0.000 0.503 130 F N -1.571 118.553 119.950 0.291 0.000 3.332 130 F HA 0.416 5.057 4.527 0.190 0.000 0.327 130 F C -2.974 173.008 175.800 0.304 0.000 1.128 130 F CA -0.777 57.362 58.000 0.232 0.000 0.854 130 F CB 1.244 40.339 39.000 0.158 0.000 1.500 130 F HN 0.259 8.499 8.300 -0.101 0.000 0.485 131 E N -1.299 119.288 120.200 0.646 0.000 2.336 131 E HA 0.514 5.078 4.350 0.358 0.000 0.267 131 E C -1.751 175.339 176.600 0.818 0.000 0.906 131 E CA -1.225 55.477 56.400 0.503 0.000 0.781 131 E CB 3.409 33.273 29.700 0.272 0.000 1.261 131 E HN -0.194 8.637 8.360 0.785 0.000 0.436 132 F N -2.755 117.394 119.950 0.331 0.000 2.654 132 F HA 0.480 5.179 4.527 0.286 0.000 0.314 132 F C -2.679 173.223 175.800 0.171 0.000 1.116 132 F CA -0.532 57.659 58.000 0.319 0.000 1.017 132 F CB 1.656 40.956 39.000 0.500 0.000 1.285 132 F HN 0.003 8.440 8.300 0.228 0.000 0.448 133 T N 2.949 117.481 114.554 -0.036 0.000 2.885 133 T HA 0.256 4.380 4.350 -0.377 0.000 0.285 133 T C -0.306 174.281 174.700 -0.189 0.000 1.019 133 T CA -1.242 60.742 62.100 -0.194 0.000 1.010 133 T CB 2.131 70.970 68.868 -0.048 0.000 1.022 133 T HN 0.064 8.411 8.240 0.180 0.000 0.466 134 V N 6.441 126.168 119.914 -0.311 0.000 2.611 134 V HA -0.235 3.487 4.120 -0.662 0.000 0.296 134 V C 0.297 176.387 176.094 -0.007 0.000 1.006 134 V CA 1.456 63.574 62.300 -0.302 0.000 1.194 134 V CB -0.028 31.672 31.823 -0.205 0.000 0.871 134 V HN 0.431 8.434 8.190 -0.313 0.000 0.470 135 S N 6.764 122.611 115.700 0.244 0.000 2.348 135 S HA -0.203 4.389 4.470 0.203 0.000 0.221 135 S C -0.112 174.585 174.600 0.162 0.000 1.033 135 S CA 2.672 61.037 58.200 0.275 0.000 1.010 135 S CB 0.275 63.699 63.200 0.373 0.000 0.891 135 S HN 0.328 8.884 8.310 0.411 0.000 0.442 136 D N -1.329 119.176 120.400 0.175 0.000 2.685 136 D HA 0.103 4.787 4.640 0.072 0.000 0.257 136 D C -1.145 175.190 176.300 0.058 0.000 1.472 136 D CA 1.110 55.166 54.000 0.094 0.000 1.125 136 D CB 0.694 41.545 40.800 0.085 0.000 0.969 136 D HN -0.154 8.384 8.370 0.279 0.000 0.281 137 Q N -3.197 116.636 119.800 0.054 0.000 2.925 137 Q HA 0.084 4.424 4.340 0.000 0.000 0.276 137 Q C -1.691 174.319 176.000 0.016 0.000 0.711 137 Q CA -0.467 55.347 55.803 0.018 0.000 1.021 137 Q CB 0.197 28.942 28.738 0.013 0.000 1.494 137 Q HN 0.027 8.343 8.270 0.077 0.000 0.367 138 E N 1.451 121.670 120.200 0.031 0.000 2.105 138 E HA 0.160 4.530 4.350 0.033 0.000 0.285 138 E C 0.457 177.043 176.600 -0.023 0.000 1.055 138 E CA -0.607 55.815 56.400 0.037 0.000 0.843 138 E CB -0.398 29.383 29.700 0.135 0.000 1.067 138 E HN -0.124 8.264 8.360 0.046 0.000 0.398 139 T N -0.509 114.034 114.554 -0.019 0.000 3.085 139 T HA -0.099 4.205 4.350 -0.077 0.000 0.263 139 T C -1.026 173.654 174.700 -0.034 0.000 1.127 139 T CA 1.322 63.397 62.100 -0.042 0.000 1.103 139 T CB 0.711 69.568 68.868 -0.019 0.000 0.921 139 T HN 0.224 8.462 8.240 -0.003 0.000 0.510 140 V N 0.472 120.387 119.914 0.002 0.000 2.686 140 V HA 0.705 5.099 4.120 0.016 -0.265 0.306 140 V C -1.864 174.278 176.094 0.080 0.000 1.065 140 V CA -1.185 61.134 62.300 0.032 0.000 0.894 140 V CB 4.003 35.851 31.823 0.041 0.000 1.004 140 V HN -0.709 7.435 8.190 0.015 0.055 0.424 141 I N 0.324 120.961 120.570 0.111 0.000 3.264 141 I HA 0.411 4.689 4.170 0.182 0.000 0.315 141 I C -2.613 173.609 176.117 0.175 0.000 1.154 141 I CA -1.751 59.658 61.300 0.183 0.000 0.962 141 I CB 3.841 42.011 38.000 0.284 0.000 1.265 141 I HN -0.319 7.946 8.210 0.092 0.000 0.463 142 R N -2.715 117.881 120.500 0.159 0.000 2.548 142 R HA 0.589 5.137 4.340 0.153 -0.117 0.280 142 R C -2.027 174.309 176.300 0.060 0.000 1.061 142 R CA -1.536 54.631 56.100 0.112 0.000 0.915 142 R CB 3.505 33.831 30.300 0.045 0.000 1.210 142 R HN 0.335 8.599 8.270 0.168 0.107 0.442 143 A N 3.922 126.780 122.820 0.063 0.000 2.280 143 A HA 0.696 5.130 4.320 0.041 -0.089 0.320 143 A C -2.110 175.424 177.584 -0.083 0.000 1.366 143 A CA -3.670 48.405 52.037 0.062 0.000 0.938 143 A CB 0.609 19.775 19.000 0.278 0.000 1.157 143 A HN 0.132 8.333 8.150 0.084 0.000 0.536 144 P HA 0.066 4.273 4.420 -0.354 0.000 0.280 144 P C -1.498 175.544 177.300 -0.430 0.000 1.300 144 P CA -0.971 61.933 63.100 -0.327 0.000 0.785 144 P CB -0.718 30.782 31.700 -0.333 0.000 0.874 145 I N 5.368 125.740 120.570 -0.330 0.000 2.352 145 I HA 0.106 4.328 4.170 -0.156 -0.146 0.290 145 I C -0.041 175.967 176.117 -0.180 0.000 1.036 145 I CA -2.925 58.276 61.300 -0.166 0.000 1.336 145 I CB -1.148 36.947 38.000 0.159 0.000 1.407 145 I HN -0.042 7.834 8.210 -0.384 0.104 0.497 146 H N 7.226 126.264 119.070 -0.052 0.000 2.551 146 H HA 0.125 4.715 4.556 0.057 0.000 0.358 146 H C -0.801 174.417 175.328 -0.183 0.000 1.151 146 H CA 0.394 56.430 56.048 -0.020 0.000 1.374 146 H CB 1.180 30.971 29.762 0.049 0.000 1.473 146 H HN 0.135 8.274 8.280 -0.065 0.102 0.574 147 F N -0.714 119.162 119.950 -0.123 0.000 2.668 147 F HA 0.120 4.523 4.527 -0.207 0.000 0.309 147 F C -1.201 174.327 175.800 -0.454 0.000 1.117 147 F CA 0.103 57.970 58.000 -0.221 0.000 0.951 147 F CB 4.892 43.886 39.000 -0.009 0.000 1.323 147 F HN 0.195 8.538 8.300 0.072 0.000 0.451 148 G N 0.646 109.290 108.800 -0.260 0.000 2.618 148 G HA2 -0.330 3.581 3.960 -0.081 0.000 0.180 148 G HA3 -0.330 3.541 3.960 -0.254 -0.063 0.180 148 G C -1.975 172.655 174.900 -0.449 0.000 1.092 148 G CA -0.081 44.853 45.100 -0.276 0.000 0.856 148 G HN 0.489 8.729 8.290 -0.083 0.000 0.496 149 Y N -2.827 117.475 120.300 0.004 0.000 2.562 149 Y HA 0.249 4.760 4.550 -0.066 0.000 0.343 149 Y C 0.291 176.172 175.900 -0.032 0.000 1.025 149 Y CA -2.464 55.607 58.100 -0.048 0.000 1.082 149 Y CB 1.663 40.071 38.460 -0.088 0.000 1.264 149 Y HN -0.545 7.684 8.280 -0.085 0.000 0.478 150 A N 2.411 125.321 122.820 0.149 0.000 1.969 150 A HA -0.250 4.099 4.320 0.049 0.000 0.218 150 A C 1.219 178.837 177.584 0.058 0.000 1.169 150 A CA 3.129 55.205 52.037 0.064 0.000 0.635 150 A CB -0.804 18.212 19.000 0.026 0.000 0.810 150 A HN 0.469 8.718 8.150 0.166 0.000 0.445 151 A N -4.682 118.177 122.820 0.065 0.000 2.167 151 A HA -0.137 4.198 4.320 0.026 0.000 0.214 151 A C 0.052 177.679 177.584 0.073 0.000 1.151 151 A CA 1.874 53.936 52.037 0.041 0.000 0.735 151 A CB -0.399 18.601 19.000 0.001 0.000 0.802 151 A HN 0.315 8.493 8.150 0.083 0.021 0.467 152 N N -4.056 114.711 118.700 0.110 0.000 2.214 152 N HA 0.224 5.037 4.740 0.121 0.000 0.214 152 N C -1.214 174.360 175.510 0.107 0.000 1.132 152 N CA -0.971 52.154 53.050 0.125 0.000 0.856 152 N CB 1.360 39.939 38.487 0.152 0.000 1.020 152 N HN -0.474 7.784 8.380 0.136 0.204 0.509 153 V N -0.764 119.195 119.914 0.075 0.000 2.997 153 V HA -0.078 4.223 4.120 0.048 -0.151 0.311 153 V C 0.746 176.865 176.094 0.041 0.000 1.066 153 V CA 0.184 62.514 62.300 0.049 0.000 1.039 153 V CB 1.131 32.974 31.823 0.033 0.000 1.081 153 V HN -0.676 7.370 8.190 0.071 0.187 0.467 154 G N 2.354 111.170 108.800 0.027 0.000 2.321 154 G HA2 -0.387 3.581 3.960 0.014 0.000 0.287 154 G HA3 -0.387 3.585 3.960 0.020 0.000 0.287 154 G C -0.990 173.931 174.900 0.035 0.000 1.018 154 G CA 0.987 46.101 45.100 0.023 0.000 0.855 154 G HN 0.151 8.452 8.290 0.019 0.000 0.507 155 N N -1.733 116.996 118.700 0.048 0.000 2.516 155 N HA 0.241 5.019 4.740 0.063 0.000 0.268 155 N C -2.056 173.506 175.510 0.086 0.000 1.096 155 N CA -0.387 52.705 53.050 0.070 0.000 0.954 155 N CB 3.414 41.950 38.487 0.081 0.000 1.676 155 N HN -0.558 7.828 8.380 0.046 0.021 0.490 156 T N 4.219 118.838 114.554 0.108 0.000 2.749 156 T HA 0.311 4.814 4.350 0.004 -0.150 0.295 156 T C -0.364 174.441 174.700 0.175 0.000 0.936 156 T CA 0.504 62.654 62.100 0.084 0.000 1.060 156 T CB 0.261 69.197 68.868 0.113 0.000 0.904 156 T HN 0.245 8.557 8.240 0.120 0.000 0.500 157 I N 6.963 127.599 120.570 0.111 0.000 2.312 157 I HA 0.020 4.390 4.170 0.333 0.000 0.290 157 I C -1.378 174.817 176.117 0.130 0.000 1.008 157 I CA -0.266 61.193 61.300 0.264 0.000 1.226 157 I CB -0.055 38.237 38.000 0.487 0.000 1.371 157 I HN 0.354 8.588 8.210 0.040 0.000 0.468 158 Y N 7.626 127.957 120.300 0.051 0.000 2.326 158 Y HA 0.383 5.171 4.550 -0.009 -0.243 0.337 158 Y C -0.362 175.675 175.900 0.228 0.000 1.023 158 Y CA -1.641 56.487 58.100 0.046 0.000 1.143 158 Y CB 1.058 39.513 38.460 -0.010 0.000 1.183 158 Y HN 0.243 8.762 8.280 0.571 0.104 0.485 159 I N 0.672 121.410 120.570 0.280 0.000 2.569 159 I HA 0.500 5.106 4.170 0.726 0.000 0.296 159 I C -1.677 174.646 176.117 0.343 0.000 1.028 159 I CA -1.269 60.306 61.300 0.458 0.000 1.082 159 I CB 3.180 41.453 38.000 0.455 0.000 1.264 159 I HN 0.186 8.371 8.210 -0.041 0.000 0.429 160 D N 3.180 123.884 120.400 0.507 0.000 2.747 160 D HA 0.158 5.079 4.640 0.469 0.000 0.218 160 D C -1.034 175.394 176.300 0.212 0.000 1.230 160 D CA 0.175 54.357 54.000 0.303 0.000 0.774 160 D CB 3.323 44.125 40.800 0.002 0.000 1.667 160 D HN 0.369 9.138 8.370 0.664 0.000 0.499 161 G N 1.623 110.502 108.800 0.132 0.000 2.260 161 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.179 161 G HA3 -0.288 4.025 3.960 0.463 -0.075 0.179 161 G C -1.099 173.901 174.900 0.166 0.000 1.002 161 G CA -0.065 45.143 45.100 0.179 0.000 0.677 161 G HN 0.258 8.586 8.290 0.064 0.000 0.486 162 L N 4.016 125.354 121.223 0.193 0.000 2.699 162 L HA -0.171 4.222 4.340 -0.091 -0.107 0.283 162 L C -2.192 174.676 176.870 -0.004 0.000 1.166 162 L CA -0.294 54.621 54.840 0.125 0.000 1.043 162 L CB -1.830 40.550 42.059 0.534 0.000 1.369 162 L HN -0.491 7.886 8.230 0.244 0.000 0.462 163 A N 7.325 130.057 122.820 -0.147 0.000 2.435 163 A HA 0.563 4.876 4.320 -0.012 0.000 0.304 163 A C -2.618 174.909 177.584 -0.094 0.000 1.064 163 A CA -1.369 50.627 52.037 -0.069 0.000 0.727 163 A CB 3.882 22.867 19.000 -0.026 0.000 1.284 163 A HN 0.622 8.607 8.150 -0.276 0.000 0.415 164 I N 2.023 122.620 120.570 0.045 0.000 2.410 164 I HA 0.769 5.286 4.170 0.161 -0.250 0.286 164 I C -1.604 174.638 176.117 0.209 0.000 1.009 164 I CA -1.339 60.074 61.300 0.189 0.000 1.111 164 I CB 2.943 41.153 38.000 0.348 0.000 1.262 164 I HN 0.365 8.615 8.210 0.067 0.000 0.443 165 A N 5.960 128.864 122.820 0.139 0.000 2.515 165 A HA 0.487 4.827 4.320 0.033 0.000 0.298 165 A C -1.197 176.319 177.584 -0.113 0.000 1.059 165 A CA -1.505 50.544 52.037 0.019 0.000 0.698 165 A CB 3.416 22.412 19.000 -0.006 0.000 1.289 165 A HN -0.111 8.115 8.150 0.126 0.000 0.404 166 S N 1.424 116.928 115.700 -0.327 0.000 2.661 166 S HA 0.056 4.317 4.470 -0.348 0.000 0.265 166 S C 0.195 174.676 174.600 -0.199 0.000 1.225 166 S CA -0.340 57.625 58.200 -0.390 0.000 0.986 166 S CB 1.041 63.861 63.200 -0.633 0.000 1.008 166 S HN 0.161 8.255 8.310 -0.359 0.000 0.565 167 Q N -0.584 119.119 119.800 -0.161 0.000 2.368 167 Q HA 0.293 4.590 4.340 -0.072 0.000 0.237 167 Q C -1.462 174.483 176.000 -0.092 0.000 0.987 167 Q CA -1.169 54.578 55.803 -0.094 0.000 0.896 167 Q CB -0.875 27.821 28.738 -0.069 0.000 1.241 167 Q HN 0.239 8.398 8.270 -0.184 0.000 0.485 168 P HA 0.000 4.383 4.420 -0.062 0.000 0.216 168 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 168 P CB 0.000 31.678 31.700 -0.037 0.000 0.726