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 2j0t_1_A DATA FIRST_RESID 105 DATA SEQUENCE GNPRWEQTHL TYRIENYTPD LPRADVDHAI EKAFQLWSNV TPLTFTKVSE DATA SEQUENCE GQADIMISFV RGDHRDNSPF DGPGGNLAHA FQPGPGIGGD AHFDEDERWT DATA SEQUENCE NNFREYNLHR VAAHELGHSL GLSHSTDIGA LMYPSYTFSG DVQLAQDDID DATA SEQUENCE GIQAIYGRSQ N 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 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 105 G C 0.000 174.858 174.900 -0.069 0.000 0.946 105 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 106 N N 2.412 121.059 118.700 -0.089 0.000 2.397 106 N HA 0.472 5.212 4.740 0.001 0.000 0.291 106 N C -2.745 172.687 175.510 -0.131 0.000 1.065 106 N CA -1.352 51.638 53.050 -0.101 0.000 0.884 106 N CB 2.971 41.401 38.487 -0.095 0.000 1.551 106 N HN 0.162 8.542 8.380 -0.000 0.000 0.487 107 P HA -0.126 4.294 4.420 -0.000 0.000 0.240 107 P C -0.806 176.360 177.300 -0.223 0.000 1.079 107 P CA 0.933 63.920 63.100 -0.187 0.000 0.839 107 P CB -0.170 31.420 31.700 -0.182 0.000 0.750 108 R N 1.780 122.144 120.500 -0.227 0.000 2.740 108 R HA 0.517 4.857 4.340 0.001 0.000 0.273 108 R C -1.307 174.938 176.300 -0.091 0.000 0.998 108 R CA -1.175 54.819 56.100 -0.176 0.000 0.900 108 R CB 0.918 31.083 30.300 -0.225 0.000 1.223 108 R HN 0.111 8.381 8.270 -0.000 0.000 0.466 109 W N 2.242 123.704 121.300 0.270 0.000 2.368 109 W HA 0.165 4.826 4.660 0.001 0.000 0.316 109 W C 1.131 177.768 176.519 0.197 0.000 1.375 109 W CA -0.292 57.181 57.345 0.212 0.000 1.261 109 W CB 0.830 30.396 29.460 0.176 0.000 1.298 109 W HN 0.625 8.805 8.180 -0.000 0.000 0.539 110 E N 1.731 122.140 120.200 0.349 0.000 2.106 110 E HA -0.156 4.195 4.350 0.001 0.000 0.192 110 E C 1.219 177.941 176.600 0.203 0.000 0.984 110 E CA 0.905 57.435 56.400 0.218 0.000 0.806 110 E CB -0.008 29.780 29.700 0.147 0.000 0.750 110 E HN 0.540 8.900 8.360 -0.000 0.000 0.458 111 Q N 0.520 120.450 119.800 0.216 0.000 2.260 111 Q HA 0.138 4.479 4.340 0.001 0.000 0.242 111 Q C 0.810 176.853 176.000 0.071 0.000 0.932 111 Q CA 0.226 56.098 55.803 0.115 0.000 0.891 111 Q CB 0.990 29.767 28.738 0.065 0.000 1.222 111 Q HN -0.049 8.221 8.270 -0.000 0.000 0.453 112 T N -2.833 111.723 114.554 0.004 0.000 3.037 112 T HA 0.033 4.384 4.350 0.001 0.000 0.251 112 T C 0.509 175.072 174.700 -0.229 0.000 1.079 112 T CA 0.262 62.299 62.100 -0.105 0.000 1.067 112 T CB -0.028 68.807 68.868 -0.056 0.000 0.948 112 T HN 0.657 8.897 8.240 -0.000 0.000 0.496 113 H N 1.049 119.983 119.070 -0.227 0.000 2.597 113 H HA 0.608 5.164 4.556 0.001 0.000 0.303 113 H C -0.931 174.215 175.328 -0.302 0.000 1.057 113 H CA -0.897 54.988 56.048 -0.272 0.000 1.261 113 H CB 0.225 29.883 29.762 -0.174 0.000 1.397 113 H HN 0.275 8.555 8.280 -0.000 0.000 0.461 114 L N 3.543 124.555 121.223 -0.352 0.000 2.330 114 L HA 0.388 4.728 4.340 0.001 0.000 0.271 114 L C 0.468 177.268 176.870 -0.117 0.000 1.013 114 L CA -0.862 53.797 54.840 -0.302 0.000 0.816 114 L CB 2.150 43.930 42.059 -0.464 0.000 1.287 114 L HN 0.588 8.818 8.230 -0.000 0.000 0.435 115 T N -1.509 112.987 114.554 -0.097 0.000 2.885 115 T HA 0.680 5.030 4.350 0.001 0.000 0.285 115 T C -0.851 173.861 174.700 0.020 0.000 1.019 115 T CA -0.655 61.417 62.100 -0.046 0.000 1.010 115 T CB 1.617 70.448 68.868 -0.062 0.000 1.022 115 T HN 0.500 8.740 8.240 -0.000 0.000 0.466 116 Y N -0.180 120.055 120.300 -0.109 0.000 2.581 116 Y HA 0.859 5.410 4.550 0.001 0.000 0.345 116 Y C -0.727 175.177 175.900 0.007 0.000 1.036 116 Y CA -1.588 56.485 58.100 -0.046 0.000 1.042 116 Y CB 1.802 40.216 38.460 -0.075 0.000 1.289 116 Y HN 0.984 9.264 8.280 -0.000 0.000 0.471 117 R N 2.590 123.190 120.500 0.166 0.000 2.604 117 R HA 0.618 4.958 4.340 0.001 0.000 0.281 117 R C -2.126 174.273 176.300 0.166 0.000 1.020 117 R CA -0.692 55.456 56.100 0.080 0.000 0.899 117 R CB 1.563 31.888 30.300 0.043 0.000 1.205 117 R HN 0.921 9.191 8.270 -0.000 0.000 0.450 118 I N 5.092 125.729 120.570 0.111 0.000 2.281 118 I HA 0.092 4.262 4.170 0.001 0.000 0.293 118 I C 1.068 177.162 176.117 -0.037 0.000 1.085 118 I CA -0.188 61.099 61.300 -0.022 0.000 1.257 118 I CB 1.349 39.202 38.000 -0.246 0.000 1.430 118 I HN 0.748 8.958 8.210 -0.000 0.000 0.489 119 E N 4.896 125.108 120.200 0.021 0.000 2.023 119 E HA -0.191 4.159 4.350 0.001 0.000 0.196 119 E C 0.260 176.908 176.600 0.080 0.000 1.003 119 E CA 1.340 57.778 56.400 0.063 0.000 0.809 119 E CB 0.000 29.747 29.700 0.078 0.000 0.755 119 E HN 0.818 9.178 8.360 -0.000 0.000 0.449 120 N N -1.632 117.110 118.700 0.071 0.000 2.357 120 N HA 0.264 5.005 4.740 0.001 0.000 0.284 120 N C -1.558 174.020 175.510 0.112 0.000 1.236 120 N CA -0.686 52.450 53.050 0.144 0.000 0.774 120 N CB 0.925 39.509 38.487 0.162 0.000 1.534 120 N HN -0.173 8.207 8.380 -0.000 0.000 0.478 121 Y N -0.284 120.087 120.300 0.119 0.000 2.387 121 Y HA 0.401 4.952 4.550 0.001 0.000 0.336 121 Y C 0.809 176.566 175.900 -0.239 0.000 1.067 121 Y CA -0.665 57.418 58.100 -0.029 0.000 1.114 121 Y CB 2.106 40.544 38.460 -0.037 0.000 1.208 121 Y HN 0.573 8.853 8.280 -0.000 0.000 0.458 122 T N 4.242 118.432 114.554 -0.606 0.000 2.901 122 T HA 0.157 4.508 4.350 0.001 0.000 0.301 122 T C -1.828 172.746 174.700 -0.210 0.000 1.012 122 T CA -1.565 60.195 62.100 -0.566 0.000 1.135 122 T CB 0.655 68.899 68.868 -1.040 0.000 0.936 122 T HN 0.439 8.679 8.240 -0.000 0.000 0.539 123 P HA 0.103 4.523 4.420 -0.000 0.000 0.242 123 P C 0.675 177.951 177.300 -0.039 0.000 1.197 123 P CA 0.302 63.375 63.100 -0.046 0.000 0.765 123 P CB 0.212 31.901 31.700 -0.018 0.000 0.936 124 D N -0.899 119.477 120.400 -0.041 0.000 2.183 124 D HA -0.007 4.633 4.640 0.001 0.000 0.203 124 D C 0.523 176.818 176.300 -0.008 0.000 0.969 124 D CA 1.067 55.065 54.000 -0.003 0.000 0.842 124 D CB 0.160 40.999 40.800 0.066 0.000 0.957 124 D HN 0.148 8.518 8.370 -0.000 0.000 0.484 125 L N 0.093 121.295 121.223 -0.035 0.000 2.388 125 L HA 0.400 4.740 4.340 0.001 0.000 0.264 125 L C -2.303 174.547 176.870 -0.033 0.000 0.998 125 L CA -2.271 52.554 54.840 -0.025 0.000 0.817 125 L CB 1.882 43.931 42.059 -0.017 0.000 1.338 125 L HN -0.318 7.912 8.230 -0.000 0.000 0.414 126 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 126 P C 0.531 177.806 177.300 -0.041 0.000 1.209 126 P CA -0.246 62.828 63.100 -0.043 0.000 0.776 126 P CB 0.635 32.312 31.700 -0.039 0.000 0.876 127 R N 2.457 122.892 120.500 -0.108 0.000 2.119 127 R HA -0.256 4.085 4.340 0.001 0.000 0.246 127 R C 1.843 178.116 176.300 -0.045 0.000 1.146 127 R CA 2.173 58.149 56.100 -0.207 0.000 0.962 127 R CB -0.835 29.213 30.300 -0.419 0.000 0.863 127 R HN 0.589 8.859 8.270 -0.000 0.000 0.442 128 A N 0.840 123.640 122.820 -0.033 0.000 1.933 128 A HA -0.178 4.142 4.320 0.001 0.000 0.218 128 A C 1.684 179.308 177.584 0.067 0.000 1.175 128 A CA 1.807 53.856 52.037 0.020 0.000 0.628 128 A CB -0.398 18.595 19.000 -0.011 0.000 0.814 128 A HN 0.394 8.544 8.150 -0.000 0.000 0.444 129 D N -0.324 120.100 120.400 0.040 0.000 2.183 129 D HA -0.069 4.571 4.640 0.001 0.000 0.203 129 D C 2.067 178.429 176.300 0.103 0.000 0.969 129 D CA 1.327 55.359 54.000 0.053 0.000 0.842 129 D CB -0.090 40.717 40.800 0.011 0.000 0.957 129 D HN 0.269 8.639 8.370 -0.000 0.000 0.484 130 V N 1.720 121.707 119.914 0.121 0.000 2.307 130 V HA -0.195 3.925 4.120 0.001 0.000 0.245 130 V C 1.968 178.183 176.094 0.202 0.000 1.045 130 V CA 1.548 63.940 62.300 0.154 0.000 1.024 130 V CB -0.395 31.583 31.823 0.259 0.000 0.651 130 V HN 0.012 8.202 8.190 -0.000 0.000 0.449 131 D N -0.944 119.620 120.400 0.273 0.000 2.123 131 D HA -0.200 4.441 4.640 0.001 0.000 0.196 131 D C 2.094 178.513 176.300 0.198 0.000 0.992 131 D CA 1.519 55.677 54.000 0.263 0.000 0.833 131 D CB -0.367 40.574 40.800 0.235 0.000 0.954 131 D HN 0.530 8.900 8.370 -0.000 0.000 0.455 132 H N 0.357 119.470 119.070 0.071 0.000 2.357 132 H HA 0.022 4.579 4.556 0.001 0.000 0.301 132 H C 1.910 177.217 175.328 -0.035 0.000 1.082 132 H CA 1.479 57.535 56.048 0.013 0.000 1.342 132 H CB 0.229 29.980 29.762 -0.017 0.000 1.389 132 H HN 0.069 8.349 8.280 -0.000 0.000 0.511 133 A N 1.523 124.382 122.820 0.064 0.000 1.883 133 A HA -0.142 4.179 4.320 0.001 0.000 0.217 133 A C 2.451 180.049 177.584 0.023 0.000 1.186 133 A CA 1.478 53.527 52.037 0.020 0.000 0.624 133 A CB -0.498 18.538 19.000 0.060 0.000 0.822 133 A HN 0.350 8.500 8.150 -0.000 0.000 0.444 134 I N -0.183 120.391 120.570 0.005 0.000 2.202 134 I HA -0.173 3.998 4.170 0.001 0.000 0.242 134 I C 2.423 178.541 176.117 0.002 0.000 1.091 134 I CA 1.589 62.867 61.300 -0.036 0.000 1.368 134 I CB -1.496 36.532 38.000 0.047 0.000 1.058 134 I HN 0.538 8.748 8.210 -0.000 0.000 0.410 135 E N 1.085 121.327 120.200 0.069 0.000 2.051 135 E HA -0.267 4.083 4.350 0.001 0.000 0.192 135 E C 2.000 178.599 176.600 -0.002 0.000 0.991 135 E CA 1.429 57.889 56.400 0.100 0.000 0.799 135 E CB 0.156 29.900 29.700 0.073 0.000 0.748 135 E HN 0.133 8.493 8.360 -0.000 0.000 0.449 136 K N 0.255 120.550 120.400 -0.175 0.000 2.211 136 K HA -0.040 4.281 4.320 0.001 0.000 0.203 136 K C 1.602 178.226 176.600 0.040 0.000 1.050 136 K CA 1.010 57.173 56.287 -0.207 0.000 0.945 136 K CB -0.300 31.851 32.500 -0.582 0.000 0.732 136 K HN 0.207 8.457 8.250 -0.000 0.000 0.451 137 A N -0.367 122.510 122.820 0.095 0.000 1.873 137 A HA -0.087 4.234 4.320 0.001 0.000 0.215 137 A C 1.916 179.407 177.584 -0.155 0.000 1.186 137 A CA 1.125 53.156 52.037 -0.009 0.000 0.616 137 A CB -0.703 18.221 19.000 -0.126 0.000 0.823 137 A HN 0.226 8.376 8.150 -0.000 0.000 0.442 138 F N 0.168 120.016 119.950 -0.170 0.000 2.171 138 F HA -0.176 4.352 4.527 0.001 0.000 0.300 138 F C 2.582 178.339 175.800 -0.073 0.000 1.090 138 F CA 1.659 59.462 58.000 -0.329 0.000 1.293 138 F CB -0.533 38.079 39.000 -0.647 0.000 1.013 138 F HN 0.378 8.678 8.300 -0.000 0.000 0.486 139 Q N 0.463 120.345 119.800 0.137 0.000 2.096 139 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 139 Q C 2.206 178.235 176.000 0.047 0.000 0.982 139 Q CA 1.523 57.391 55.803 0.108 0.000 0.850 139 Q CB -0.249 28.512 28.738 0.038 0.000 0.901 139 Q HN 0.444 8.714 8.270 -0.000 0.000 0.422 140 L N -0.979 120.191 121.223 -0.088 0.000 2.079 140 L HA -0.211 4.129 4.340 0.001 0.000 0.210 140 L C 2.012 178.735 176.870 -0.245 0.000 1.081 140 L CA 1.479 56.159 54.840 -0.267 0.000 0.752 140 L CB -0.482 41.256 42.059 -0.535 0.000 0.896 140 L HN 0.414 8.644 8.230 -0.000 0.000 0.433 141 W N -0.416 120.936 121.300 0.087 0.000 2.494 141 W HA -0.104 4.556 4.660 0.001 0.000 0.286 141 W C 2.932 179.573 176.519 0.203 0.000 1.218 141 W CA 0.715 58.145 57.345 0.141 0.000 1.313 141 W CB -0.381 29.171 29.460 0.153 0.000 1.105 141 W HN 0.122 8.302 8.180 -0.000 0.000 0.561 142 S N 0.180 116.169 115.700 0.481 0.000 2.447 142 S HA -0.157 4.313 4.470 0.001 0.000 0.233 142 S C 1.475 176.177 174.600 0.170 0.000 1.006 142 S CA 1.138 59.529 58.200 0.318 0.000 0.957 142 S CB -0.606 62.795 63.200 0.335 0.000 0.773 142 S HN 0.197 8.507 8.310 -0.000 0.000 0.507 143 N N 1.844 120.628 118.700 0.139 0.000 2.223 143 N HA -0.044 4.697 4.740 0.001 0.000 0.185 143 N C 1.535 177.093 175.510 0.081 0.000 1.016 143 N CA 1.539 54.636 53.050 0.079 0.000 0.863 143 N CB -0.266 38.243 38.487 0.035 0.000 0.983 143 N HN 0.662 9.042 8.380 -0.000 0.000 0.429 144 V N -3.558 116.427 119.914 0.118 0.000 3.477 144 V HA 0.357 4.477 4.120 0.001 0.000 0.297 144 V C 0.453 176.634 176.094 0.144 0.000 1.433 144 V CA 0.041 62.413 62.300 0.120 0.000 1.052 144 V CB -0.188 31.711 31.823 0.126 0.000 0.895 144 V HN 0.158 8.348 8.190 -0.000 0.000 0.438 145 T N -2.862 111.780 114.554 0.148 0.000 2.887 145 T HA 0.611 4.961 4.350 0.001 0.000 0.292 145 T C -2.798 171.940 174.700 0.063 0.000 1.087 145 T CA -1.517 60.663 62.100 0.133 0.000 1.009 145 T CB 1.920 70.890 68.868 0.171 0.000 1.203 145 T HN 0.033 8.273 8.240 -0.000 0.000 0.518 146 P HA 0.301 4.721 4.420 -0.000 0.000 0.255 146 P C -0.371 176.865 177.300 -0.107 0.000 1.427 146 P CA -0.314 62.779 63.100 -0.011 0.000 0.863 146 P CB -0.164 31.546 31.700 0.018 0.000 1.444 147 L N 0.530 121.653 121.223 -0.168 0.000 2.326 147 L HA 0.380 4.720 4.340 0.001 0.000 0.278 147 L C 0.333 176.864 176.870 -0.566 0.000 1.092 147 L CA 0.632 55.222 54.840 -0.416 0.000 0.810 147 L CB 0.882 42.676 42.059 -0.442 0.000 1.153 147 L HN -0.154 8.076 8.230 -0.000 0.000 0.439 148 T N 4.072 118.112 114.554 -0.856 0.000 2.876 148 T HA 0.658 5.009 4.350 0.001 0.000 0.289 148 T C -1.007 172.961 174.700 -1.220 0.000 1.014 148 T CA -0.231 61.352 62.100 -0.861 0.000 0.986 148 T CB 0.985 69.391 68.868 -0.770 0.000 1.021 148 T HN 0.122 8.362 8.240 -0.000 0.000 0.458 149 F N 0.899 120.623 119.950 -0.377 0.000 2.540 149 F HA 0.615 5.142 4.527 0.001 0.000 0.317 149 F C 0.372 176.054 175.800 -0.198 0.000 1.104 149 F CA -0.798 57.000 58.000 -0.337 0.000 0.913 149 F CB 2.399 41.113 39.000 -0.477 0.000 1.170 149 F HN 0.365 8.665 8.300 -0.000 0.000 0.450 150 T N 1.952 116.515 114.554 0.015 0.000 2.881 150 T HA 0.256 4.607 4.350 0.001 0.000 0.291 150 T C -0.732 173.738 174.700 -0.383 0.000 0.990 150 T CA -0.974 61.084 62.100 -0.070 0.000 0.976 150 T CB 1.513 70.403 68.868 0.037 0.000 0.970 150 T HN 0.505 8.745 8.240 -0.000 0.000 0.438 151 K N 3.332 123.388 120.400 -0.572 0.000 2.339 151 K HA 0.463 4.783 4.320 0.001 0.000 0.286 151 K C 0.000 176.363 176.600 -0.395 0.000 1.050 151 K CA -0.488 55.265 56.287 -0.891 0.000 0.956 151 K CB 0.276 32.415 32.500 -0.602 0.000 0.990 151 K HN 0.514 8.764 8.250 -0.000 0.000 0.475 152 V N 1.051 120.762 119.914 -0.338 0.000 2.815 152 V HA 0.462 4.582 4.120 0.001 0.000 0.314 152 V C 0.287 176.328 176.094 -0.089 0.000 1.064 152 V CA -0.281 61.927 62.300 -0.154 0.000 0.952 152 V CB 1.791 33.550 31.823 -0.107 0.000 1.020 152 V HN 0.840 9.030 8.190 -0.000 0.000 0.439 153 S N 0.275 115.955 115.700 -0.033 0.000 2.578 153 S HA 0.444 4.914 4.470 0.001 0.000 0.228 153 S C 0.103 174.717 174.600 0.023 0.000 1.022 153 S CA -0.279 57.931 58.200 0.016 0.000 0.967 153 S CB -0.056 63.163 63.200 0.033 0.000 0.914 153 S HN 0.839 9.149 8.310 -0.000 0.000 0.515 154 E N 0.707 120.911 120.200 0.006 0.000 2.317 154 E HA 0.686 5.036 4.350 0.001 0.000 0.270 154 E C 0.267 176.870 176.600 0.006 0.000 0.885 154 E CA 0.109 56.515 56.400 0.011 0.000 0.760 154 E CB 1.543 31.247 29.700 0.007 0.000 1.227 154 E HN 0.408 8.768 8.360 -0.000 0.000 0.434 155 G N 1.421 110.229 108.800 0.013 0.000 2.804 155 G HA2 -0.211 3.750 3.960 0.001 0.000 0.230 155 G HA3 -0.211 3.750 3.960 0.001 0.000 0.230 155 G C -0.834 174.076 174.900 0.017 0.000 1.386 155 G CA -0.783 44.325 45.100 0.012 0.000 0.875 155 G HN 0.335 8.625 8.290 -0.000 0.000 0.557 156 Q N -0.167 119.644 119.800 0.018 0.000 2.259 156 Q HA 0.675 5.015 4.340 0.001 0.000 0.246 156 Q C 0.622 176.634 176.000 0.020 0.000 0.920 156 Q CA 0.378 56.198 55.803 0.027 0.000 0.895 156 Q CB 1.545 30.302 28.738 0.032 0.000 1.220 156 Q HN 1.401 9.671 8.270 -0.000 0.000 0.439 157 A N 1.601 124.441 122.820 0.032 0.000 2.387 157 A HA 0.446 4.767 4.320 0.001 0.000 0.298 157 A C 0.203 177.808 177.584 0.036 0.000 1.165 157 A CA -0.566 51.482 52.037 0.019 0.000 0.814 157 A CB 0.827 19.839 19.000 0.021 0.000 1.357 157 A HN 0.638 8.788 8.150 -0.000 0.000 0.443 158 D N -0.145 120.245 120.400 -0.017 0.000 2.084 158 D HA -0.030 4.611 4.640 0.001 0.000 0.196 158 D C 0.235 176.578 176.300 0.072 0.000 0.985 158 D CA 1.774 55.731 54.000 -0.072 0.000 0.826 158 D CB -0.041 40.502 40.800 -0.427 0.000 0.978 158 D HN 0.462 8.832 8.370 -0.000 0.000 0.456 159 I N 1.938 122.573 120.570 0.108 0.000 2.359 159 I HA 0.105 4.276 4.170 0.001 0.000 0.284 159 I C -0.224 176.035 176.117 0.237 0.000 1.018 159 I CA -0.408 61.030 61.300 0.230 0.000 1.173 159 I CB 1.160 39.346 38.000 0.311 0.000 1.326 159 I HN -0.269 7.941 8.210 -0.000 0.000 0.462 160 M N 7.300 127.020 119.600 0.201 0.000 2.144 160 M HA 0.460 4.940 4.480 0.001 0.000 0.356 160 M C -0.399 176.018 176.300 0.195 0.000 1.217 160 M CA -0.235 55.176 55.300 0.184 0.000 1.087 160 M CB 1.005 33.701 32.600 0.160 0.000 1.609 160 M HN 0.385 8.675 8.290 -0.000 0.000 0.467 161 I N 2.817 123.494 120.570 0.178 0.000 2.404 161 I HA 0.463 4.633 4.170 0.001 0.000 0.293 161 I C 0.039 176.185 176.117 0.048 0.000 0.992 161 I CA -0.171 61.208 61.300 0.131 0.000 1.149 161 I CB 1.788 39.869 38.000 0.135 0.000 1.315 161 I HN 0.798 9.008 8.210 -0.000 0.000 0.446 162 S N 4.756 120.454 115.700 -0.003 0.000 2.570 162 S HA 0.672 5.143 4.470 0.001 0.000 0.270 162 S C -1.147 173.304 174.600 -0.248 0.000 1.149 162 S CA -0.833 57.334 58.200 -0.055 0.000 0.837 162 S CB 1.472 64.691 63.200 0.032 0.000 1.124 162 S HN 0.265 8.575 8.310 -0.000 0.000 0.465 163 F N 1.358 121.333 119.950 0.043 0.000 2.402 163 F HA 0.690 5.217 4.527 0.001 0.000 0.355 163 F C 0.148 175.959 175.800 0.019 0.000 1.123 163 F CA -0.621 57.404 58.000 0.042 0.000 1.021 163 F CB 2.037 41.039 39.000 0.004 0.000 1.160 163 F HN 0.698 8.998 8.300 -0.000 0.000 0.451 164 V N 1.184 121.171 119.914 0.122 0.000 3.159 164 V HA 0.833 4.954 4.120 0.001 0.000 0.308 164 V C -1.051 175.113 176.094 0.117 0.000 1.190 164 V CA -1.357 60.976 62.300 0.055 0.000 1.037 164 V CB 2.308 34.028 31.823 -0.172 0.000 1.060 164 V HN 0.786 8.976 8.190 -0.000 0.000 0.437 165 R N 1.065 121.672 120.500 0.179 0.000 2.795 165 R HA 0.910 5.251 4.340 0.001 0.000 0.275 165 R C 0.516 177.010 176.300 0.322 0.000 0.981 165 R CA -0.093 56.148 56.100 0.235 0.000 0.917 165 R CB 1.530 31.910 30.300 0.133 0.000 1.202 165 R HN 2.111 10.381 8.270 -0.000 0.000 0.469 166 G N 1.596 110.612 108.800 0.360 0.000 2.634 166 G HA2 -0.382 3.578 3.960 0.001 0.000 0.309 166 G HA3 -0.382 3.578 3.960 0.001 0.000 0.309 166 G C -0.713 174.377 174.900 0.318 0.000 1.265 166 G CA 0.783 46.057 45.100 0.290 0.000 0.998 166 G HN 0.860 9.150 8.290 -0.000 0.000 0.551 167 D N 1.809 122.315 120.400 0.176 0.000 2.339 167 D HA 0.353 4.993 4.640 0.001 0.000 0.256 167 D C 1.192 177.566 176.300 0.123 0.000 1.214 167 D CA 0.275 54.321 54.000 0.077 0.000 0.877 167 D CB -0.152 40.666 40.800 0.031 0.000 1.111 167 D HN 0.635 9.005 8.370 -0.000 0.000 0.478 168 H N 3.065 122.156 119.070 0.035 0.000 2.575 168 H HA 0.338 4.895 4.556 0.001 0.000 0.256 168 H C 0.004 175.333 175.328 0.001 0.000 1.162 168 H CA -0.580 55.478 56.048 0.017 0.000 0.969 168 H CB -0.098 29.666 29.762 0.003 0.000 1.796 168 H HN 0.508 8.788 8.280 -0.000 0.000 0.607 169 R N 1.296 121.717 120.500 -0.131 0.000 3.656 169 R HA -0.135 4.206 4.340 0.001 0.000 0.297 169 R C -0.538 175.707 176.300 -0.091 0.000 1.166 169 R CA 1.206 57.258 56.100 -0.079 0.000 0.799 169 R CB -1.511 28.781 30.300 -0.012 0.000 1.285 169 R HN 0.603 8.873 8.270 -0.000 0.000 0.477 170 D N -1.131 119.165 120.400 -0.174 0.000 2.540 170 D HA 0.105 4.746 4.640 0.001 0.000 0.229 170 D C 0.045 176.311 176.300 -0.058 0.000 1.250 170 D CA -0.178 53.785 54.000 -0.061 0.000 0.817 170 D CB -0.051 40.845 40.800 0.161 0.000 1.060 170 D HN 0.331 8.701 8.370 -0.000 0.000 0.508 171 N N -1.002 117.628 118.700 -0.118 0.000 2.828 171 N HA -0.165 4.576 4.740 0.001 0.000 0.248 171 N C -0.956 174.479 175.510 -0.124 0.000 1.044 171 N CA 1.226 54.218 53.050 -0.096 0.000 0.851 171 N CB -1.349 37.104 38.487 -0.056 0.000 1.136 171 N HN 0.088 8.468 8.380 -0.000 0.000 0.572 172 S N 0.113 115.696 115.700 -0.195 0.000 2.216 172 S HA 0.266 4.737 4.470 0.001 0.000 0.156 172 S C -2.560 171.889 174.600 -0.250 0.000 1.665 172 S CA -0.822 57.231 58.200 -0.245 0.000 1.262 172 S CB 1.652 64.602 63.200 -0.418 0.000 1.207 172 S HN 0.070 8.380 8.310 -0.000 0.000 0.427 173 P HA 0.232 4.652 4.420 -0.000 0.000 0.272 173 P C -0.383 176.948 177.300 0.052 0.000 1.223 173 P CA -0.328 62.732 63.100 -0.068 0.000 0.784 173 P CB 0.424 32.121 31.700 -0.006 0.000 0.923 174 F N 1.426 121.562 119.950 0.310 0.000 2.399 174 F HA 0.116 4.643 4.527 0.001 0.000 0.313 174 F C 1.646 177.517 175.800 0.119 0.000 1.202 174 F CA 0.316 58.440 58.000 0.207 0.000 1.192 174 F CB 0.120 39.215 39.000 0.158 0.000 1.256 174 F HN 0.325 8.625 8.300 -0.000 0.000 0.558 175 D N -0.963 119.637 120.400 0.333 0.000 2.538 175 D HA 0.356 4.997 4.640 0.001 0.000 0.231 175 D C 0.734 177.097 176.300 0.105 0.000 1.229 175 D CA 0.294 54.396 54.000 0.170 0.000 0.828 175 D CB -0.054 40.826 40.800 0.134 0.000 1.035 175 D HN 0.753 9.123 8.370 -0.000 0.000 0.495 176 G N 1.065 109.926 108.800 0.103 0.000 2.693 176 G HA2 -0.202 3.759 3.960 0.001 0.000 0.226 176 G HA3 -0.202 3.759 3.960 0.001 0.000 0.226 176 G C -2.659 172.230 174.900 -0.018 0.000 1.354 176 G CA -0.803 44.320 45.100 0.039 0.000 0.873 176 G HN 0.248 8.538 8.290 -0.000 0.000 0.562 177 P HA 0.444 4.864 4.420 -0.000 0.000 0.268 177 P C 0.900 178.165 177.300 -0.059 0.000 1.204 177 P CA 2.042 65.101 63.100 -0.068 0.000 0.768 177 P CB 0.645 32.320 31.700 -0.042 0.000 0.842 178 G N 1.768 110.504 108.800 -0.107 0.000 2.681 178 G HA2 0.225 4.186 3.960 0.001 0.000 0.220 178 G HA3 0.225 4.186 3.960 0.001 0.000 0.220 178 G C 0.419 175.258 174.900 -0.102 0.000 1.353 178 G CA 0.072 45.119 45.100 -0.088 0.000 0.872 178 G HN 0.933 9.223 8.290 -0.000 0.000 0.557 179 G N 0.315 109.083 108.800 -0.053 0.000 2.660 179 G HA2 -0.212 3.749 3.960 0.001 0.000 0.321 179 G HA3 -0.212 3.749 3.960 0.001 0.000 0.321 179 G C 0.596 175.475 174.900 -0.035 0.000 1.246 179 G CA 1.438 46.527 45.100 -0.020 0.000 1.000 179 G HN 2.366 10.656 8.290 -0.000 0.000 0.550 180 N N 1.778 120.502 118.700 0.039 0.000 2.438 180 N HA 0.327 5.067 4.740 0.001 0.000 0.267 180 N C 1.539 177.058 175.510 0.016 0.000 1.222 180 N CA 0.376 53.491 53.050 0.109 0.000 0.930 180 N CB 0.421 39.080 38.487 0.286 0.000 1.083 180 N HN 0.461 8.841 8.380 -0.000 0.000 0.476 181 L N 1.674 122.866 121.223 -0.052 0.000 2.253 181 L HA 0.413 4.754 4.340 0.001 0.000 0.205 181 L C 0.762 177.640 176.870 0.013 0.000 1.078 181 L CA 0.218 54.961 54.840 -0.163 0.000 0.805 181 L CB -0.225 41.680 42.059 -0.257 0.000 0.963 181 L HN 0.575 8.805 8.230 -0.000 0.000 0.459 182 A N -0.894 122.002 122.820 0.127 0.000 2.567 182 A HA 0.600 4.921 4.320 0.001 0.000 0.291 182 A C -1.370 176.278 177.584 0.107 0.000 1.048 182 A CA -0.645 51.427 52.037 0.059 0.000 0.661 182 A CB 0.986 19.928 19.000 -0.097 0.000 1.288 182 A HN 0.323 8.473 8.150 -0.000 0.000 0.424 183 H N -1.063 118.043 119.070 0.060 0.000 2.942 183 H HA 0.917 5.474 4.556 0.001 0.000 0.316 183 H C -0.540 174.610 175.328 -0.296 0.000 1.323 183 H CA -0.673 55.306 56.048 -0.114 0.000 1.144 183 H CB 1.485 31.133 29.762 -0.191 0.000 1.866 183 H HN 1.806 10.086 8.280 -0.000 0.000 0.545 184 A N 0.482 123.182 122.820 -0.200 0.000 2.588 184 A HA 0.641 4.961 4.320 0.001 0.000 0.290 184 A C -2.165 175.081 177.584 -0.564 0.000 1.136 184 A CA -0.793 51.079 52.037 -0.275 0.000 0.681 184 A CB 1.566 20.516 19.000 -0.083 0.000 1.282 184 A HN 0.408 8.558 8.150 -0.000 0.000 0.421 185 F N 0.849 120.723 119.950 -0.127 0.000 2.532 185 F HA 0.475 5.002 4.527 0.001 0.000 0.321 185 F C 0.825 176.566 175.800 -0.099 0.000 1.089 185 F CA -0.394 57.525 58.000 -0.135 0.000 0.926 185 F CB 2.071 40.997 39.000 -0.123 0.000 1.168 185 F HN 0.768 9.068 8.300 -0.000 0.000 0.459 186 Q N 2.459 122.270 119.800 0.018 0.000 2.479 186 Q HA 0.230 4.571 4.340 0.001 0.000 0.267 186 Q C -2.616 173.292 176.000 -0.153 0.000 1.071 186 Q CA -1.668 54.093 55.803 -0.071 0.000 0.935 186 Q CB -0.130 28.539 28.738 -0.115 0.000 1.295 186 Q HN 0.247 8.517 8.270 -0.000 0.000 0.476 187 P HA 0.070 4.490 4.420 -0.000 0.000 0.263 187 P C -0.391 176.479 177.300 -0.718 0.000 1.175 187 P CA 1.122 63.637 63.100 -0.975 0.000 0.761 187 P CB 0.328 31.295 31.700 -1.222 0.000 0.794 188 G N 2.746 111.075 108.800 -0.785 0.000 2.321 188 G HA2 0.333 4.293 3.960 0.001 0.000 0.298 188 G HA3 0.333 4.293 3.960 0.001 0.000 0.298 188 G C -3.352 171.504 174.900 -0.073 0.000 1.385 188 G CA -0.852 44.053 45.100 -0.324 0.000 0.856 188 G HN 0.298 8.588 8.290 -0.000 0.000 0.584 189 P HA 0.476 4.896 4.420 -0.000 0.000 0.274 189 P C 1.265 178.586 177.300 0.035 0.000 1.246 189 P CA 1.378 64.519 63.100 0.068 0.000 0.795 189 P CB 0.891 32.612 31.700 0.035 0.000 1.006 190 G N 1.296 110.125 108.800 0.048 0.000 2.620 190 G HA2 -0.392 3.569 3.960 0.001 0.000 0.315 190 G HA3 -0.392 3.569 3.960 0.001 0.000 0.315 190 G C 1.012 175.903 174.900 -0.014 0.000 1.179 190 G CA 0.463 45.567 45.100 0.007 0.000 0.971 190 G HN 0.560 8.850 8.290 -0.000 0.000 0.544 191 I N 3.247 123.744 120.570 -0.122 0.000 2.676 191 I HA 0.236 4.407 4.170 0.001 0.000 0.259 191 I C 1.990 177.971 176.117 -0.227 0.000 1.194 191 I CA 1.121 62.257 61.300 -0.273 0.000 1.473 191 I CB -0.678 36.971 38.000 -0.585 0.000 1.096 191 I HN 0.699 8.909 8.210 -0.000 0.000 0.443 192 G N 0.107 108.853 108.800 -0.090 0.000 2.265 192 G HA2 0.301 4.261 3.960 0.001 0.000 0.240 192 G HA3 0.301 4.261 3.960 0.001 0.000 0.240 192 G C 1.019 176.048 174.900 0.214 0.000 1.270 192 G CA 0.234 45.345 45.100 0.018 0.000 0.901 192 G HN 0.659 8.949 8.290 -0.000 0.000 0.507 193 G N 2.274 111.241 108.800 0.278 0.000 2.284 193 G HA2 -0.275 3.686 3.960 0.001 0.000 0.247 193 G HA3 -0.275 3.686 3.960 0.001 0.000 0.247 193 G C 0.313 175.406 174.900 0.322 0.000 1.012 193 G CA 0.377 45.766 45.100 0.481 0.000 0.618 193 G HN 0.815 9.105 8.290 -0.000 0.000 0.521 194 D N 1.431 121.975 120.400 0.239 0.000 2.423 194 D HA 0.552 5.192 4.640 0.001 0.000 0.238 194 D C 0.551 176.902 176.300 0.085 0.000 1.142 194 D CA 1.195 55.289 54.000 0.157 0.000 0.884 194 D CB 1.254 42.102 40.800 0.081 0.000 1.199 194 D HN 0.937 9.307 8.370 -0.000 0.000 0.438 195 A N 2.525 125.346 122.820 0.002 0.000 2.343 195 A HA 0.510 4.831 4.320 0.001 0.000 0.316 195 A C -0.967 176.493 177.584 -0.206 0.000 1.104 195 A CA -0.653 51.274 52.037 -0.184 0.000 0.768 195 A CB 0.748 19.626 19.000 -0.203 0.000 1.213 195 A HN 0.676 8.826 8.150 -0.000 0.000 0.456 196 H N 0.592 119.450 119.070 -0.354 0.000 2.495 196 H HA 0.588 5.144 4.556 0.001 0.000 0.348 196 H C -1.556 173.402 175.328 -0.617 0.000 1.113 196 H CA -0.462 55.385 56.048 -0.335 0.000 1.195 196 H CB 1.839 31.522 29.762 -0.131 0.000 1.521 196 H HN 0.581 8.861 8.280 -0.000 0.000 0.509 197 F N 0.900 120.735 119.950 -0.192 0.000 2.507 197 F HA 0.110 4.638 4.527 0.001 0.000 0.325 197 F C 0.241 175.866 175.800 -0.290 0.000 1.116 197 F CA -1.009 56.813 58.000 -0.297 0.000 0.930 197 F CB 1.383 39.932 39.000 -0.750 0.000 1.146 197 F HN 0.506 8.806 8.300 -0.000 0.000 0.447 198 D N 2.276 122.382 120.400 -0.491 0.000 2.401 198 D HA -0.014 4.627 4.640 0.001 0.000 0.254 198 D C 0.953 177.294 176.300 0.067 0.000 1.192 198 D CA 0.407 53.909 54.000 -0.829 0.000 0.885 198 D CB 1.150 41.259 40.800 -1.152 0.000 1.147 198 D HN 0.625 8.995 8.370 -0.000 0.000 0.478 199 E N 2.382 122.636 120.200 0.091 0.000 2.285 199 E HA -0.104 4.247 4.350 0.001 0.000 0.194 199 E C 0.781 177.419 176.600 0.062 0.000 0.997 199 E CA 0.813 57.348 56.400 0.226 0.000 0.845 199 E CB 0.165 29.977 29.700 0.186 0.000 0.782 199 E HN 0.420 8.780 8.360 -0.000 0.000 0.491 200 D N 0.436 120.816 120.400 -0.032 0.000 2.310 200 D HA -0.082 4.559 4.640 0.001 0.000 0.212 200 D C 0.078 176.283 176.300 -0.159 0.000 0.965 200 D CA 0.605 54.563 54.000 -0.069 0.000 0.879 200 D CB -0.051 40.719 40.800 -0.050 0.000 0.921 200 D HN 0.158 8.528 8.370 -0.000 0.000 0.510 201 E N 0.459 120.485 120.200 -0.290 0.000 2.366 201 E HA 0.098 4.448 4.350 0.001 0.000 0.266 201 E C 0.329 176.580 176.600 -0.581 0.000 1.051 201 E CA -0.205 55.865 56.400 -0.550 0.000 0.884 201 E CB 0.690 29.752 29.700 -1.063 0.000 1.006 201 E HN -0.134 8.226 8.360 -0.000 0.000 0.417 202 R N 3.479 123.708 120.500 -0.451 0.000 2.202 202 R HA 0.158 4.498 4.340 0.001 0.000 0.334 202 R C -1.157 174.912 176.300 -0.384 0.000 1.036 202 R CA -0.314 55.597 56.100 -0.313 0.000 0.878 202 R CB 0.156 30.355 30.300 -0.168 0.000 1.067 202 R HN 0.506 8.776 8.270 -0.000 0.000 0.457 203 W N 3.234 124.521 121.300 -0.021 0.000 2.417 203 W HA 0.274 4.934 4.660 0.001 0.000 0.317 203 W C 0.572 177.060 176.519 -0.052 0.000 1.121 203 W CA -0.334 56.993 57.345 -0.029 0.000 1.208 203 W CB 1.796 31.221 29.460 -0.057 0.000 1.253 203 W HN 0.531 8.711 8.180 -0.000 0.000 0.533 204 T N -0.917 113.769 114.554 0.220 0.000 2.901 204 T HA 0.315 4.665 4.350 0.001 0.000 0.293 204 T C -0.058 174.680 174.700 0.062 0.000 1.084 204 T CA -1.046 61.102 62.100 0.080 0.000 1.008 204 T CB 1.654 70.523 68.868 0.001 0.000 1.170 204 T HN 0.474 8.714 8.240 -0.000 0.000 0.509 205 N N 0.761 119.475 118.700 0.023 0.000 2.338 205 N HA 0.173 4.914 4.740 0.001 0.000 0.251 205 N C -0.379 175.123 175.510 -0.014 0.000 1.199 205 N CA -0.538 52.523 53.050 0.019 0.000 0.879 205 N CB -0.377 38.123 38.487 0.023 0.000 1.159 205 N HN 0.783 9.163 8.380 -0.000 0.000 0.514 206 N N -0.763 117.904 118.700 -0.056 0.000 3.574 206 N HA 0.285 5.026 4.740 0.001 0.000 0.340 206 N C -0.005 175.458 175.510 -0.079 0.000 1.650 206 N CA -0.820 52.185 53.050 -0.076 0.000 0.762 206 N CB -0.360 38.127 38.487 0.001 0.000 2.206 206 N HN -0.144 8.236 8.380 -0.000 0.000 0.621 207 F N 0.035 120.119 119.950 0.223 0.000 2.365 207 F HA 0.160 4.687 4.527 0.001 0.000 0.300 207 F C 0.914 176.767 175.800 0.088 0.000 1.090 207 F CA 0.250 58.423 58.000 0.288 0.000 1.408 207 F CB 0.085 39.227 39.000 0.238 0.000 1.060 207 F HN -0.075 8.225 8.300 -0.000 0.000 0.534 208 R N 2.440 123.038 120.500 0.163 0.000 2.537 208 R HA -0.049 4.292 4.340 0.001 0.000 0.281 208 R C 0.149 176.393 176.300 -0.093 0.000 0.988 208 R CA 0.134 56.250 56.100 0.026 0.000 1.077 208 R CB -0.270 30.027 30.300 -0.004 0.000 0.932 208 R HN 0.341 8.611 8.270 -0.000 0.000 0.409 209 E N 2.642 122.715 120.200 -0.213 0.000 2.652 209 E HA -0.163 4.187 4.350 0.001 0.000 0.255 209 E C -0.571 175.637 176.600 -0.652 0.000 0.952 209 E CA 1.070 57.157 56.400 -0.520 0.000 0.947 209 E CB 0.010 29.196 29.700 -0.857 0.000 0.912 209 E HN 0.477 8.837 8.360 -0.000 0.000 0.489 210 Y N -0.264 119.800 120.300 -0.393 0.000 3.002 210 Y HA -0.209 4.342 4.550 0.001 0.000 0.106 210 Y C 0.183 176.040 175.900 -0.071 0.000 2.236 210 Y CA -0.563 57.217 58.100 -0.534 0.000 1.102 210 Y CB -1.536 36.448 38.460 -0.794 0.000 1.728 210 Y HN 0.546 8.826 8.280 -0.000 0.000 0.323 211 N N 1.960 120.753 118.700 0.155 0.000 2.431 211 N HA 0.238 4.978 4.740 0.001 0.000 0.265 211 N C 0.801 176.484 175.510 0.288 0.000 1.184 211 N CA -0.383 52.677 53.050 0.017 0.000 0.943 211 N CB 0.844 38.950 38.487 -0.636 0.000 1.080 211 N HN 0.495 8.875 8.380 -0.000 0.000 0.477 212 L N 4.554 125.950 121.223 0.289 0.000 2.012 212 L HA -0.146 4.195 4.340 0.001 0.000 0.210 212 L C 2.001 178.889 176.870 0.030 0.000 1.073 212 L CA 1.996 56.886 54.840 0.082 0.000 0.748 212 L CB -1.107 40.892 42.059 -0.101 0.000 0.891 212 L HN 0.844 9.074 8.230 -0.000 0.000 0.431 213 H N -0.465 118.609 119.070 0.007 0.000 2.352 213 H HA -0.202 4.354 4.556 0.001 0.000 0.299 213 H C 2.327 177.701 175.328 0.078 0.000 1.097 213 H CA 2.165 58.221 56.048 0.012 0.000 1.311 213 H CB -0.108 29.679 29.762 0.041 0.000 1.377 213 H HN 0.294 8.574 8.280 -0.000 0.000 0.504 214 R N 0.413 120.901 120.500 -0.020 0.000 2.073 214 R HA -0.074 4.267 4.340 0.001 0.000 0.234 214 R C 2.207 178.573 176.300 0.111 0.000 1.134 214 R CA 1.971 58.076 56.100 0.008 0.000 0.952 214 R CB -0.990 29.433 30.300 0.206 0.000 0.850 214 R HN 0.314 8.584 8.270 -0.000 0.000 0.433 215 V N 0.990 121.060 119.914 0.260 0.000 2.358 215 V HA -0.103 4.017 4.120 0.001 0.000 0.246 215 V C 2.442 178.742 176.094 0.342 0.000 1.047 215 V CA 1.783 64.299 62.300 0.359 0.000 1.035 215 V CB -1.051 31.094 31.823 0.536 0.000 0.658 215 V HN 0.543 8.733 8.190 -0.000 0.000 0.452 216 A N 0.282 123.261 122.820 0.264 0.000 1.902 216 A HA -0.144 4.177 4.320 0.001 0.000 0.217 216 A C 2.457 180.089 177.584 0.080 0.000 1.181 216 A CA 2.141 54.326 52.037 0.246 0.000 0.623 216 A CB -0.858 18.146 19.000 0.007 0.000 0.818 216 A HN 0.573 8.723 8.150 -0.000 0.000 0.443 217 A N -0.779 122.039 122.820 -0.003 0.000 1.917 217 A HA -0.246 4.075 4.320 0.001 0.000 0.219 217 A C 2.016 179.747 177.584 0.246 0.000 1.182 217 A CA 2.297 54.341 52.037 0.012 0.000 0.633 217 A CB -0.940 17.926 19.000 -0.223 0.000 0.819 217 A HN 0.839 8.989 8.150 -0.000 0.000 0.448 218 H N -0.449 118.693 119.070 0.120 0.000 2.299 218 H HA -0.085 4.472 4.556 0.001 0.000 0.302 218 H C 1.981 177.331 175.328 0.037 0.000 1.078 218 H CA 1.829 57.950 56.048 0.123 0.000 1.323 218 H CB 0.037 29.875 29.762 0.127 0.000 1.381 218 H HN 0.373 8.653 8.280 -0.000 0.000 0.498 219 E N 0.254 120.572 120.200 0.197 0.000 2.153 219 E HA -0.111 4.239 4.350 0.001 0.000 0.194 219 E C 2.241 178.815 176.600 -0.044 0.000 0.988 219 E CA 0.458 56.917 56.400 0.099 0.000 0.811 219 E CB -0.197 29.481 29.700 -0.036 0.000 0.746 219 E HN 0.405 8.765 8.360 -0.000 0.000 0.466 220 L N 0.436 121.604 121.223 -0.091 0.000 2.201 220 L HA -0.004 4.337 4.340 0.001 0.000 0.212 220 L C 2.306 178.970 176.870 -0.343 0.000 1.105 220 L CA 1.502 56.210 54.840 -0.221 0.000 0.775 220 L CB -1.305 40.481 42.059 -0.456 0.000 0.913 220 L HN 0.140 8.370 8.230 -0.000 0.000 0.440 221 G N -1.524 107.043 108.800 -0.388 0.000 2.440 221 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 221 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 221 G C 1.537 176.113 174.900 -0.541 0.000 1.154 221 G CA 0.635 45.256 45.100 -0.799 0.000 0.767 221 G HN 0.413 8.703 8.290 -0.000 0.000 0.552 222 H N 0.847 119.734 119.070 -0.304 0.000 2.357 222 H HA 0.007 4.564 4.556 0.001 0.000 0.301 222 H C 3.011 178.262 175.328 -0.129 0.000 1.082 222 H CA 1.341 57.252 56.048 -0.228 0.000 1.342 222 H CB -0.452 29.181 29.762 -0.216 0.000 1.389 222 H HN 0.280 8.560 8.280 -0.000 0.000 0.511 223 S N 0.576 116.309 115.700 0.055 0.000 2.420 223 S HA -0.088 4.382 4.470 0.001 0.000 0.237 223 S C 2.217 177.018 174.600 0.335 0.000 1.023 223 S CA 0.797 59.111 58.200 0.190 0.000 0.991 223 S CB -0.138 63.178 63.200 0.192 0.000 0.792 223 S HN 0.302 8.612 8.310 -0.000 0.000 0.488 224 L N -0.357 120.959 121.223 0.155 0.000 2.554 224 L HA 0.303 4.644 4.340 0.001 0.000 0.225 224 L C 1.509 178.498 176.870 0.198 0.000 1.104 224 L CA 0.434 55.453 54.840 0.299 0.000 0.866 224 L CB -0.012 42.110 42.059 0.105 0.000 1.047 224 L HN 0.473 8.703 8.230 -0.000 0.000 0.468 225 G N 0.464 109.264 108.800 -0.001 0.000 2.147 225 G HA2 -0.133 3.827 3.960 0.001 0.000 0.128 225 G HA3 -0.133 3.827 3.960 0.001 0.000 0.128 225 G C -0.232 174.610 174.900 -0.097 0.000 1.026 225 G CA -0.674 44.384 45.100 -0.070 0.000 0.693 225 G HN 0.076 8.366 8.290 -0.000 0.000 0.499 226 L N 1.201 122.348 121.223 -0.127 0.000 2.343 226 L HA 0.700 5.041 4.340 0.001 0.000 0.275 226 L C 0.925 177.754 176.870 -0.069 0.000 1.056 226 L CA -0.756 53.999 54.840 -0.142 0.000 0.804 226 L CB 1.668 43.575 42.059 -0.253 0.000 1.203 226 L HN 0.159 8.389 8.230 -0.000 0.000 0.440 227 S N -0.959 114.711 115.700 -0.052 0.000 2.694 227 S HA 0.337 4.808 4.470 0.001 0.000 0.278 227 S C -0.320 174.294 174.600 0.023 0.000 1.152 227 S CA -0.642 57.543 58.200 -0.024 0.000 1.010 227 S CB 0.533 63.719 63.200 -0.024 0.000 1.104 227 S HN 0.467 8.777 8.310 -0.000 0.000 0.547 228 H N 0.156 119.296 119.070 0.118 0.000 2.707 228 H HA 0.301 4.857 4.556 0.001 0.000 0.359 228 H C 0.242 175.620 175.328 0.083 0.000 1.113 228 H CA -0.038 56.075 56.048 0.108 0.000 1.422 228 H CB 0.728 30.552 29.762 0.104 0.000 1.443 228 H HN 0.345 8.625 8.280 -0.000 0.000 0.591 229 S N 0.352 116.210 115.700 0.263 0.000 2.608 229 S HA 0.084 4.554 4.470 0.001 0.000 0.291 229 S C 1.186 175.949 174.600 0.270 0.000 1.146 229 S CA -0.422 57.910 58.200 0.221 0.000 1.043 229 S CB 0.891 64.222 63.200 0.218 0.000 1.037 229 S HN 0.821 9.131 8.310 -0.000 0.000 0.520 230 T N 0.082 114.779 114.554 0.238 0.000 3.065 230 T HA 0.129 4.479 4.350 0.001 0.000 0.252 230 T C 0.328 175.203 174.700 0.293 0.000 1.099 230 T CA -0.043 62.230 62.100 0.287 0.000 1.063 230 T CB -0.343 68.626 68.868 0.168 0.000 0.948 230 T HN 0.570 8.810 8.240 -0.000 0.000 0.506 231 D N 1.060 121.577 120.400 0.194 0.000 2.401 231 D HA 0.111 4.751 4.640 0.001 0.000 0.254 231 D C 0.998 177.217 176.300 -0.135 0.000 1.192 231 D CA -0.590 53.437 54.000 0.045 0.000 0.885 231 D CB 0.506 41.334 40.800 0.048 0.000 1.147 231 D HN 0.065 8.435 8.370 -0.000 0.000 0.478 232 I N 3.353 123.713 120.570 -0.351 0.000 2.335 232 I HA -0.034 4.137 4.170 0.001 0.000 0.251 232 I C 1.935 177.783 176.117 -0.449 0.000 1.129 232 I CA 1.455 62.319 61.300 -0.726 0.000 1.402 232 I CB 0.086 37.812 38.000 -0.457 0.000 1.069 232 I HN 0.595 8.805 8.210 -0.000 0.000 0.424 233 G N -0.289 108.384 108.800 -0.211 0.000 3.284 233 G HA2 0.465 4.425 3.960 0.001 0.000 0.236 233 G HA3 0.465 4.425 3.960 0.001 0.000 0.236 233 G C 0.437 175.309 174.900 -0.047 0.000 1.158 233 G CA 0.313 45.344 45.100 -0.116 0.000 0.774 233 G HN 0.466 8.756 8.290 -0.000 0.000 0.545 234 A N 0.009 122.828 122.820 -0.001 0.000 2.310 234 A HA 0.581 4.902 4.320 0.001 0.000 0.299 234 A C 1.194 178.862 177.584 0.141 0.000 1.147 234 A CA -0.612 51.472 52.037 0.078 0.000 0.818 234 A CB 1.017 20.092 19.000 0.125 0.000 1.096 234 A HN 0.255 8.405 8.150 -0.000 0.000 0.495 235 L N 1.990 123.288 121.223 0.125 0.000 2.127 235 L HA -0.089 4.252 4.340 0.001 0.000 0.211 235 L C 1.644 178.721 176.870 0.345 0.000 1.089 235 L CA 1.860 56.801 54.840 0.168 0.000 0.757 235 L CB -0.316 41.790 42.059 0.078 0.000 0.899 235 L HN 0.672 8.902 8.230 -0.000 0.000 0.434 236 M N -1.187 118.597 119.600 0.305 0.000 2.633 236 M HA 0.036 4.516 4.480 0.001 0.000 0.226 236 M C -0.253 176.305 176.300 0.430 0.000 1.137 236 M CA -0.212 55.263 55.300 0.292 0.000 1.020 236 M CB -1.537 31.130 32.600 0.112 0.000 1.675 236 M HN 0.141 8.431 8.290 -0.000 0.000 0.500 237 Y N 3.571 124.011 120.300 0.233 0.000 2.402 237 Y HA 0.152 4.702 4.550 0.001 0.000 0.333 237 Y C -1.297 174.593 175.900 -0.018 0.000 1.076 237 Y CA -1.622 56.535 58.100 0.096 0.000 1.299 237 Y CB 0.762 39.247 38.460 0.041 0.000 1.197 237 Y HN 0.082 8.362 8.280 -0.000 0.000 0.517 238 P HA -0.085 4.335 4.420 -0.000 0.000 0.221 238 P C -0.134 176.915 177.300 -0.417 0.000 1.150 238 P CA 0.846 63.519 63.100 -0.712 0.000 0.800 238 P CB 0.269 31.379 31.700 -0.983 0.000 0.787 239 S N -0.129 115.372 115.700 -0.331 0.000 2.565 239 S HA 0.145 4.615 4.470 0.001 0.000 0.274 239 S C -0.270 174.424 174.600 0.157 0.000 1.309 239 S CA -0.357 57.853 58.200 0.016 0.000 1.043 239 S CB -0.076 63.242 63.200 0.198 0.000 0.939 239 S HN 0.070 8.380 8.310 -0.000 0.000 0.504 240 Y N 3.562 123.904 120.300 0.071 0.000 2.569 240 Y HA 0.260 4.810 4.550 0.001 0.000 0.332 240 Y C 0.629 176.639 175.900 0.184 0.000 1.120 240 Y CA 0.110 58.285 58.100 0.126 0.000 1.416 240 Y CB -0.069 38.489 38.460 0.163 0.000 1.210 240 Y HN 0.659 8.939 8.280 -0.000 0.000 0.528 241 T N 4.329 118.643 114.554 -0.399 0.000 2.893 241 T HA 0.606 4.957 4.350 0.001 0.000 0.293 241 T C -1.455 173.057 174.700 -0.314 0.000 1.027 241 T CA -0.765 61.181 62.100 -0.257 0.000 0.988 241 T CB 1.588 70.412 68.868 -0.073 0.000 1.043 241 T HN 0.490 8.730 8.240 -0.000 0.000 0.461 242 F N 2.614 122.378 119.950 -0.309 0.000 2.607 242 F HA 0.572 5.099 4.527 0.001 0.000 0.322 242 F C -0.057 175.755 175.800 0.020 0.000 1.176 242 F CA -0.734 57.175 58.000 -0.152 0.000 0.977 242 F CB 2.273 41.220 39.000 -0.088 0.000 1.242 242 F HN 0.793 9.093 8.300 -0.000 0.000 0.465 243 S N 3.280 118.686 115.700 -0.489 0.000 2.835 243 S HA 0.603 5.074 4.470 0.001 0.000 0.248 243 S C 0.585 174.961 174.600 -0.374 0.000 1.070 243 S CA -0.009 58.012 58.200 -0.299 0.000 1.090 243 S CB 0.221 63.325 63.200 -0.160 0.000 0.978 243 S HN 1.883 10.193 8.310 -0.000 0.000 0.510 244 G N 2.145 110.445 108.800 -0.833 0.000 3.594 244 G HA2 -0.242 3.718 3.960 0.001 0.000 0.285 244 G HA3 -0.242 3.718 3.960 0.001 0.000 0.285 244 G C -0.647 173.934 174.900 -0.532 0.000 1.551 244 G CA 0.099 44.856 45.100 -0.571 0.000 1.061 244 G HN 0.542 8.832 8.290 -0.000 0.000 0.624 245 D N 1.557 121.815 120.400 -0.237 0.000 2.390 245 D HA 0.409 5.049 4.640 0.001 0.000 0.249 245 D C 0.319 176.547 176.300 -0.119 0.000 1.144 245 D CA 0.568 54.499 54.000 -0.115 0.000 0.880 245 D CB 1.809 42.573 40.800 -0.058 0.000 1.182 245 D HN 0.746 9.116 8.370 -0.000 0.000 0.451 246 V N 3.665 123.568 119.914 -0.018 0.000 2.370 246 V HA 0.335 4.455 4.120 0.001 0.000 0.279 246 V C -0.885 175.179 176.094 -0.050 0.000 1.029 246 V CA -0.208 62.071 62.300 -0.035 0.000 0.870 246 V CB 1.170 32.978 31.823 -0.025 0.000 0.984 246 V HN 0.374 8.564 8.190 -0.000 0.000 0.451 247 Q N 4.991 124.739 119.800 -0.087 0.000 2.456 247 Q HA 0.533 4.874 4.340 0.001 0.000 0.283 247 Q C -1.023 174.894 176.000 -0.139 0.000 1.084 247 Q CA -0.741 54.998 55.803 -0.108 0.000 0.801 247 Q CB 2.616 31.310 28.738 -0.074 0.000 1.434 247 Q HN 0.836 9.106 8.270 -0.000 0.000 0.419 248 L N 1.379 122.493 121.223 -0.182 0.000 2.410 248 L HA 0.378 4.718 4.340 0.001 0.000 0.273 248 L C 0.577 177.402 176.870 -0.076 0.000 1.144 248 L CA -0.380 54.353 54.840 -0.178 0.000 0.863 248 L CB 0.440 42.355 42.059 -0.239 0.000 1.140 248 L HN 0.608 8.838 8.230 -0.000 0.000 0.463 249 A N 2.696 125.495 122.820 -0.036 0.000 2.332 249 A HA 0.147 4.467 4.320 0.001 0.000 0.258 249 A C 0.927 178.522 177.584 0.018 0.000 1.087 249 A CA -0.353 51.680 52.037 -0.006 0.000 0.802 249 A CB 0.686 19.691 19.000 0.008 0.000 1.042 249 A HN 0.767 8.917 8.150 -0.000 0.000 0.489 250 Q N 0.235 120.047 119.800 0.020 0.000 2.197 250 Q HA -0.211 4.129 4.340 0.001 0.000 0.207 250 Q C 1.306 177.339 176.000 0.055 0.000 0.984 250 Q CA 2.647 58.470 55.803 0.034 0.000 0.869 250 Q CB -0.433 28.320 28.738 0.025 0.000 0.906 250 Q HN 0.951 9.221 8.270 -0.000 0.000 0.426 251 D N -0.691 119.745 120.400 0.059 0.000 2.144 251 D HA -0.162 4.479 4.640 0.001 0.000 0.199 251 D C 1.105 177.472 176.300 0.112 0.000 0.984 251 D CA 1.508 55.555 54.000 0.078 0.000 0.834 251 D CB 0.012 40.860 40.800 0.079 0.000 0.955 251 D HN 0.335 8.705 8.370 -0.000 0.000 0.465 252 D N -0.104 120.376 120.400 0.133 0.000 2.097 252 D HA -0.119 4.521 4.640 0.001 0.000 0.197 252 D C 2.317 178.778 176.300 0.268 0.000 0.984 252 D CA 0.698 54.838 54.000 0.232 0.000 0.826 252 D CB -0.166 40.753 40.800 0.197 0.000 0.973 252 D HN 0.385 8.755 8.370 -0.000 0.000 0.460 253 I N 1.623 122.292 120.570 0.166 0.000 2.179 253 I HA -0.241 3.929 4.170 0.001 0.000 0.242 253 I C 1.925 178.129 176.117 0.146 0.000 1.088 253 I CA 1.124 62.518 61.300 0.157 0.000 1.357 253 I CB -0.206 37.846 38.000 0.087 0.000 1.051 253 I HN -0.154 8.056 8.210 -0.000 0.000 0.409 254 D N 0.936 121.400 120.400 0.107 0.000 2.178 254 D HA -0.118 4.523 4.640 0.001 0.000 0.201 254 D C 2.179 178.528 176.300 0.082 0.000 0.980 254 D CA 1.500 55.550 54.000 0.083 0.000 0.842 254 D CB -0.492 40.344 40.800 0.061 0.000 0.948 254 D HN 0.429 8.799 8.370 -0.000 0.000 0.472 255 G N 0.911 109.770 108.800 0.098 0.000 2.404 255 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 255 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 255 G C 1.670 176.609 174.900 0.065 0.000 1.174 255 G CA 0.276 45.418 45.100 0.071 0.000 0.780 255 G HN 0.250 8.540 8.290 -0.000 0.000 0.537 256 I N 0.234 120.886 120.570 0.137 0.000 2.439 256 I HA 0.001 4.171 4.170 0.001 0.000 0.251 256 I C 2.723 178.952 176.117 0.187 0.000 1.139 256 I CA 1.042 62.443 61.300 0.170 0.000 1.438 256 I CB -0.026 38.149 38.000 0.292 0.000 1.085 256 I HN 0.193 8.403 8.210 -0.000 0.000 0.427 257 Q N -0.067 119.829 119.800 0.159 0.000 2.297 257 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 257 Q C 2.144 178.185 176.000 0.068 0.000 0.962 257 Q CA 1.070 56.950 55.803 0.129 0.000 0.879 257 Q CB -0.185 28.621 28.738 0.112 0.000 0.947 257 Q HN 0.616 8.886 8.270 -0.000 0.000 0.462 258 A N 0.165 123.007 122.820 0.036 0.000 2.168 258 A HA -0.060 4.261 4.320 0.001 0.000 0.215 258 A C 1.711 179.258 177.584 -0.062 0.000 1.152 258 A CA 0.808 52.842 52.037 -0.005 0.000 0.716 258 A CB -0.157 18.840 19.000 -0.006 0.000 0.794 258 A HN 0.269 8.419 8.150 -0.000 0.000 0.465 259 I N -3.374 117.129 120.570 -0.112 0.000 2.900 259 I HA 0.014 4.185 4.170 0.001 0.000 0.251 259 I C 1.720 177.629 176.117 -0.345 0.000 1.102 259 I CA 0.752 61.859 61.300 -0.322 0.000 1.457 259 I CB -0.003 37.660 38.000 -0.563 0.000 1.285 259 I HN 0.284 8.494 8.210 -0.000 0.000 0.459 260 Y N 0.987 121.314 120.300 0.045 0.000 2.481 260 Y HA 0.464 5.014 4.550 0.001 0.000 0.258 260 Y C 1.200 177.129 175.900 0.048 0.000 1.103 260 Y CA 0.238 58.370 58.100 0.052 0.000 1.287 260 Y CB 0.186 38.687 38.460 0.069 0.000 1.108 260 Y HN 0.237 8.517 8.280 -0.000 0.000 0.529 261 G N 0.693 109.593 108.800 0.167 0.000 2.610 261 G HA2 -0.185 3.775 3.960 0.001 0.000 0.304 261 G HA3 -0.185 3.775 3.960 0.001 0.000 0.304 261 G C -0.694 174.280 174.900 0.123 0.000 1.309 261 G CA -0.779 44.391 45.100 0.117 0.000 0.906 261 G HN 0.172 8.463 8.290 -0.000 0.000 0.521 262 R N -0.251 120.303 120.500 0.090 0.000 2.583 262 R HA 0.565 4.905 4.340 0.001 0.000 0.268 262 R C 1.132 177.479 176.300 0.077 0.000 1.101 262 R CA 0.332 56.481 56.100 0.082 0.000 1.180 262 R CB 0.784 31.121 30.300 0.061 0.000 1.128 262 R HN 0.835 9.105 8.270 -0.000 0.000 0.568 263 S N 0.432 116.174 115.700 0.071 0.000 2.584 263 S HA 0.074 4.544 4.470 0.001 0.000 0.270 263 S C 1.415 176.040 174.600 0.042 0.000 1.346 263 S CA 0.551 58.785 58.200 0.057 0.000 1.018 263 S CB 1.464 64.697 63.200 0.055 0.000 0.899 263 S HN 0.657 8.967 8.310 -0.000 0.000 0.542 264 Q N 3.510 123.329 119.800 0.032 0.000 1.990 264 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 264 Q C 0.928 176.942 176.000 0.023 0.000 0.980 264 Q CA 1.785 57.603 55.803 0.025 0.000 0.832 264 Q CB -1.615 27.123 28.738 -0.000 0.000 0.897 264 Q HN 1.098 9.368 8.270 -0.000 0.000 0.427 265 N N 0.000 118.713 118.700 0.022 0.000 1.763 265 N HA 0.000 4.741 4.740 0.001 0.000 0.220 265 N CA 0.000 53.062 53.050 0.020 0.000 0.885 265 N CB 0.000 38.500 38.487 0.022 0.000 1.341 265 N HN 0.000 8.380 8.380 -0.000 0.000 0.667