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 2hqn_1_A DATA FIRST_RESID 115 DATA SEQUENCE GSGSNVIEIG DLTISPDEEK IIYKGREVEV KGKPFEVLTH LARHRDQIVS DATA SEQUENCE KEQLLDAIWE EPEMVTPNVI EVAINQIRQK MDKPLGISTV ETVRRRGYRF DATA SEQUENCE CYPKPACEE 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 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 115 G C 0.000 174.899 174.900 -0.001 0.000 0.946 115 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 116 S N 1.848 117.548 115.700 -0.001 0.000 2.542 116 S HA 0.214 4.684 4.470 0.000 0.000 0.293 116 S C 0.205 174.805 174.600 0.000 0.000 1.089 116 S CA -0.269 57.931 58.200 -0.000 0.000 0.961 116 S CB 1.677 64.877 63.200 -0.000 0.000 1.062 116 S HN 0.041 8.350 8.310 -0.002 0.000 0.483 117 G N 2.433 111.234 108.800 0.001 0.000 2.873 117 G HA2 0.255 4.215 3.960 0.001 0.000 0.340 117 G HA3 0.255 4.216 3.960 0.002 0.000 0.340 117 G C -1.113 173.790 174.900 0.004 0.000 1.171 117 G CA -0.195 44.907 45.100 0.002 0.000 1.113 117 G HN 0.284 8.575 8.290 0.002 0.000 0.471 118 S N 2.196 117.899 115.700 0.004 0.000 2.643 118 S HA 0.101 4.577 4.470 0.010 0.000 0.270 118 S C -1.339 173.265 174.600 0.006 0.000 1.166 118 S CA -0.418 57.786 58.200 0.008 0.000 0.815 118 S CB 2.468 65.673 63.200 0.008 0.000 1.139 118 S HN 0.066 8.377 8.310 0.002 0.000 0.472 119 N N 2.926 121.633 118.700 0.012 0.000 2.400 119 N HA 0.280 5.020 4.740 -0.000 0.000 0.288 119 N C -1.627 173.888 175.510 0.008 0.000 1.024 119 N CA -0.178 52.877 53.050 0.009 0.000 0.894 119 N CB 1.372 39.869 38.487 0.018 0.000 1.173 119 N HN 0.219 8.610 8.380 0.018 0.000 0.487 120 V N -2.720 117.191 119.914 -0.005 0.000 2.610 120 V HA 0.313 4.435 4.120 0.003 0.000 0.298 120 V C -1.515 174.566 176.094 -0.023 0.000 1.067 120 V CA -1.551 60.745 62.300 -0.007 0.000 0.894 120 V CB 1.018 32.838 31.823 -0.005 0.000 1.015 120 V HN 0.130 8.313 8.190 -0.012 0.000 0.432 121 I N 0.774 121.327 120.570 -0.029 0.000 2.545 121 I HA 0.518 4.658 4.170 -0.051 0.000 0.292 121 I C -2.197 173.891 176.117 -0.048 0.000 1.040 121 I CA -1.422 59.848 61.300 -0.051 0.000 1.068 121 I CB 2.918 40.868 38.000 -0.083 0.000 1.251 121 I HN 0.432 8.631 8.210 -0.017 0.000 0.424 122 E N 4.912 125.082 120.200 -0.049 0.000 2.222 122 E HA 0.759 5.232 4.350 -0.049 -0.152 0.267 122 E C -1.542 175.031 176.600 -0.045 0.000 0.884 122 E CA -2.181 54.193 56.400 -0.043 0.000 0.764 122 E CB 3.006 32.690 29.700 -0.027 0.000 1.169 122 E HN 0.099 8.429 8.360 -0.049 0.000 0.413 123 I N 3.868 124.414 120.570 -0.040 0.000 2.420 123 I HA 0.314 4.472 4.170 -0.020 0.000 0.282 123 I C -0.402 175.746 176.117 0.051 0.000 1.019 123 I CA -1.640 59.654 61.300 -0.011 0.000 1.130 123 I CB 0.958 38.940 38.000 -0.030 0.000 1.262 123 I HN 0.720 8.791 8.210 -0.051 0.108 0.454 124 G N 10.261 119.093 108.800 0.053 0.000 5.059 124 G HA2 -0.417 3.582 3.960 0.066 0.000 0.336 124 G HA3 -0.417 3.618 3.960 0.125 0.000 0.336 124 G C -0.238 174.707 174.900 0.075 0.000 1.364 124 G CA 1.789 46.938 45.100 0.082 0.000 1.020 124 G HN 0.834 9.143 8.290 0.031 0.000 0.807 125 D N 2.673 123.136 120.400 0.105 0.000 2.562 125 D HA 0.218 4.886 4.640 0.046 0.000 0.246 125 D C -2.089 174.253 176.300 0.071 0.000 1.347 125 D CA -0.332 53.720 54.000 0.087 0.000 0.800 125 D CB 2.041 42.915 40.800 0.123 0.000 1.111 125 D HN -0.083 8.353 8.370 0.146 0.022 0.508 126 L N 0.653 121.875 121.223 -0.001 0.000 2.346 126 L HA 0.463 4.795 4.340 -0.012 0.000 0.276 126 L C -2.425 174.386 176.870 -0.099 0.000 1.006 126 L CA -1.087 53.675 54.840 -0.129 0.000 0.817 126 L CB 3.369 45.022 42.059 -0.677 0.000 1.272 126 L HN -0.306 7.812 8.230 0.008 0.116 0.421 127 T N 8.385 122.900 114.554 -0.065 0.000 2.791 127 T HA 0.481 4.928 4.350 -0.041 -0.121 0.288 127 T C -1.227 173.460 174.700 -0.021 0.000 0.999 127 T CA -0.794 61.283 62.100 -0.037 0.000 0.952 127 T CB 0.217 69.074 68.868 -0.018 0.000 0.938 127 T HN 0.344 8.555 8.240 -0.048 0.000 0.444 128 I N 3.227 123.790 120.570 -0.013 0.000 2.608 128 I HA 0.871 5.183 4.170 0.046 -0.114 0.295 128 I C -2.508 173.634 176.117 0.041 0.000 1.049 128 I CA -2.909 58.410 61.300 0.032 0.000 1.063 128 I CB 3.401 41.435 38.000 0.057 0.000 1.248 128 I HN 0.955 9.149 8.210 -0.028 0.000 0.424 129 S N 3.009 118.756 115.700 0.078 0.000 2.498 129 S HA 0.668 5.167 4.470 0.048 0.000 0.317 129 S C -1.276 173.413 174.600 0.149 0.000 1.090 129 S CA -2.935 55.311 58.200 0.077 0.000 1.089 129 S CB 0.846 64.079 63.200 0.055 0.000 0.997 129 S HN 0.557 8.924 8.310 0.096 0.000 0.470 130 P HA -0.149 4.502 4.420 0.384 0.000 0.216 130 P C 1.346 178.773 177.300 0.212 0.000 1.153 130 P CA 2.365 65.596 63.100 0.218 0.000 0.844 130 P CB 0.342 32.103 31.700 0.102 0.000 0.787 131 D N -0.206 120.264 120.400 0.116 0.000 2.116 131 D HA -0.274 4.416 4.640 0.083 0.000 0.193 131 D C 0.508 176.850 176.300 0.070 0.000 0.998 131 D CA 2.783 56.832 54.000 0.081 0.000 0.836 131 D CB -0.209 40.620 40.800 0.049 0.000 0.951 131 D HN 0.447 8.870 8.370 0.089 0.000 0.449 132 E N -3.224 117.014 120.200 0.064 0.000 2.463 132 E HA 0.036 4.393 4.350 0.013 0.000 0.193 132 E C -1.452 175.156 176.600 0.013 0.000 1.041 132 E CA -0.481 55.937 56.400 0.029 0.000 0.879 132 E CB -0.437 29.276 29.700 0.022 0.000 0.997 132 E HN 0.053 8.457 8.360 0.073 0.000 0.478 133 E N -5.174 115.074 120.200 0.080 0.000 2.202 133 E HA -0.543 4.116 4.350 0.422 -0.056 0.214 133 E C -1.515 175.065 176.600 -0.035 0.000 1.303 133 E CA 0.806 57.207 56.400 0.001 0.000 0.714 133 E CB -3.023 26.347 29.700 -0.550 0.000 1.130 133 E HN -0.310 7.910 8.360 0.159 0.235 0.356 134 K N -2.211 118.235 120.400 0.076 0.000 2.208 134 K HA 0.442 4.775 4.320 0.022 0.000 0.247 134 K C -1.912 174.747 176.600 0.099 0.000 0.953 134 K CA -1.340 54.980 56.287 0.055 0.000 0.837 134 K CB 4.396 36.916 32.500 0.032 0.000 1.131 134 K HN -0.437 7.879 8.250 0.114 0.003 0.431 135 I N 1.216 121.837 120.570 0.085 0.000 2.498 135 I HA 0.163 4.381 4.170 0.080 0.000 0.290 135 I C -1.770 174.387 176.117 0.067 0.000 1.032 135 I CA -0.576 60.776 61.300 0.087 0.000 1.073 135 I CB 3.986 42.059 38.000 0.121 0.000 1.251 135 I HN 0.335 8.481 8.210 0.067 0.104 0.426 136 I N 6.694 127.291 120.570 0.046 0.000 2.410 136 I HA 0.677 5.119 4.170 0.065 -0.234 0.286 136 I C -1.999 174.168 176.117 0.084 0.000 1.009 136 I CA -2.311 59.020 61.300 0.051 0.000 1.111 136 I CB 1.333 39.346 38.000 0.022 0.000 1.262 136 I HN 0.875 8.998 8.210 0.023 0.101 0.443 137 Y N 8.820 129.090 120.300 -0.050 0.000 2.331 137 Y HA 0.285 4.770 4.550 -0.108 0.000 0.326 137 Y C -0.827 175.071 175.900 -0.002 0.000 1.020 137 Y CA -1.258 56.808 58.100 -0.056 0.000 1.136 137 Y CB 3.338 41.782 38.460 -0.026 0.000 1.157 137 Y HN 0.860 9.129 8.280 0.157 0.105 0.444 138 K N 7.903 128.043 120.400 -0.433 0.000 3.069 138 K HA -0.402 3.730 4.320 -0.314 0.000 0.267 138 K C -0.185 176.335 176.600 -0.134 0.000 1.082 138 K CA 0.514 56.600 56.287 -0.335 0.000 0.782 138 K CB -1.893 30.366 32.500 -0.403 0.000 1.230 138 K HN 1.067 9.043 8.250 -0.456 0.000 0.488 139 G N -6.182 102.569 108.800 -0.081 0.000 2.179 139 G HA2 -0.482 3.461 3.960 -0.028 0.000 0.260 139 G HA3 -0.482 3.455 3.960 -0.038 0.000 0.260 139 G C -0.378 174.519 174.900 -0.005 0.000 0.977 139 G CA -0.050 45.029 45.100 -0.035 0.000 0.641 139 G HN 0.286 8.504 8.290 -0.087 0.019 0.533 140 R N 1.261 121.771 120.500 0.016 0.000 2.221 140 R HA 0.067 4.427 4.340 0.034 0.000 0.327 140 R C -1.448 174.891 176.300 0.064 0.000 1.033 140 R CA -0.877 55.252 56.100 0.049 0.000 0.887 140 R CB 0.948 31.297 30.300 0.082 0.000 1.057 140 R HN -0.190 7.864 8.270 0.003 0.218 0.455 141 E N 5.203 125.431 120.200 0.046 0.000 2.174 141 E HA 0.665 5.265 4.350 0.051 -0.220 0.282 141 E C -0.825 175.803 176.600 0.047 0.000 0.992 141 E CA -1.161 55.266 56.400 0.044 0.000 0.803 141 E CB 1.968 31.684 29.700 0.027 0.000 1.090 141 E HN 0.369 8.750 8.360 0.036 0.000 0.396 142 V N 7.800 127.747 119.914 0.055 0.000 2.524 142 V HA 0.289 4.431 4.120 0.036 0.000 0.297 142 V C -1.837 174.278 176.094 0.034 0.000 1.035 142 V CA -1.165 61.164 62.300 0.049 0.000 0.867 142 V CB 3.090 34.955 31.823 0.071 0.000 1.004 142 V HN 0.994 9.110 8.190 0.062 0.111 0.426 143 E N 7.708 127.911 120.200 0.004 0.000 2.194 143 E HA 0.192 4.642 4.350 -0.033 -0.120 0.284 143 E C -0.884 175.677 176.600 -0.064 0.000 1.035 143 E CA -0.770 55.608 56.400 -0.035 0.000 0.836 143 E CB 0.677 30.348 29.700 -0.048 0.000 1.070 143 E HN 0.316 8.678 8.360 0.004 0.000 0.401 144 V N 4.812 124.652 119.914 -0.125 0.000 2.409 144 V HA 0.200 4.267 4.120 -0.088 0.000 0.291 144 V C -0.668 175.186 176.094 -0.401 0.000 1.020 144 V CA -0.903 61.305 62.300 -0.154 0.000 0.848 144 V CB 1.481 33.303 31.823 -0.001 0.000 0.990 144 V HN -0.162 7.942 8.190 -0.145 0.000 0.430 145 K N 8.101 128.346 120.400 -0.258 0.000 3.082 145 K HA 0.264 4.435 4.320 -0.487 -0.144 0.203 145 K C -0.295 176.226 176.600 -0.132 0.000 1.177 145 K CA -1.139 54.981 56.287 -0.278 0.000 1.041 145 K CB -0.292 32.104 32.500 -0.173 0.000 1.312 145 K HN 0.148 8.309 8.250 -0.148 0.000 0.526 146 G N -1.026 107.736 108.800 -0.064 0.000 2.491 146 G HA2 0.291 4.263 3.960 0.021 0.000 0.327 146 G HA3 0.291 4.303 3.960 0.088 0.000 0.327 146 G C -0.382 174.599 174.900 0.135 0.000 1.189 146 G CA -1.089 44.044 45.100 0.055 0.000 0.956 146 G HN -0.795 7.368 8.290 -0.118 0.056 0.491 147 K N -1.071 119.389 120.400 0.099 0.000 2.031 147 K HA -0.005 4.376 4.320 0.102 0.000 0.205 147 K C 0.679 177.350 176.600 0.117 0.000 1.049 147 K CA 3.583 59.926 56.287 0.095 0.000 0.939 147 K CB -1.175 31.351 32.500 0.043 0.000 0.717 147 K HN 0.169 8.459 8.250 0.067 0.000 0.438 148 P HA 0.045 4.489 4.420 0.040 0.000 0.226 148 P C 0.421 177.788 177.300 0.112 0.000 1.153 148 P CA 1.437 64.583 63.100 0.076 0.000 0.777 148 P CB -0.034 31.696 31.700 0.050 0.000 0.794 149 F N -0.936 119.038 119.950 0.039 0.000 2.225 149 F HA -0.406 4.170 4.527 0.082 0.000 0.302 149 F C 0.844 176.690 175.800 0.077 0.000 1.068 149 F CA 3.094 61.132 58.000 0.063 0.000 1.327 149 F CB -0.070 38.959 39.000 0.049 0.000 1.043 149 F HN -0.104 8.233 8.300 0.315 0.153 0.506 150 E N -1.755 118.296 120.200 -0.249 0.000 2.016 150 E HA -0.391 3.537 4.350 -0.704 0.000 0.190 150 E C 2.218 178.706 176.600 -0.187 0.000 0.985 150 E CA 3.036 59.228 56.400 -0.346 0.000 0.802 150 E CB -0.351 29.292 29.700 -0.095 0.000 0.762 150 E HN -0.733 7.628 8.360 0.072 0.042 0.448 151 V N -1.893 117.978 119.914 -0.071 0.000 2.332 151 V HA -0.450 3.670 4.120 0.000 0.000 0.248 151 V C 1.684 177.808 176.094 0.050 0.000 1.055 151 V CA 3.901 66.199 62.300 -0.004 0.000 1.038 151 V CB -0.701 31.124 31.823 0.005 0.000 0.651 151 V HN -0.390 7.772 8.190 -0.046 0.000 0.450 152 L N -0.104 121.155 121.223 0.061 0.000 2.005 152 L HA -0.234 4.326 4.340 0.367 0.000 0.207 152 L C 2.651 179.616 176.870 0.159 0.000 1.072 152 L CA 3.277 58.264 54.840 0.246 0.000 0.744 152 L CB -1.446 40.761 42.059 0.247 0.000 0.895 152 L HN 0.542 8.773 8.230 0.016 0.009 0.433 153 T N 0.922 115.427 114.554 -0.080 0.000 2.622 153 T HA -0.449 3.825 4.350 -0.126 0.000 0.266 153 T C 1.862 176.454 174.700 -0.180 0.000 1.047 153 T CA 5.198 67.177 62.100 -0.201 0.000 1.159 153 T CB -0.060 68.514 68.868 -0.490 0.000 0.863 153 T HN -0.254 7.762 8.240 -0.193 0.108 0.422 154 H N 2.146 121.089 119.070 -0.211 0.000 2.319 154 H HA -0.278 4.200 4.556 -0.130 0.000 0.297 154 H C 2.593 177.874 175.328 -0.078 0.000 1.097 154 H CA 4.095 60.069 56.048 -0.124 0.000 1.285 154 H CB 0.053 29.768 29.762 -0.079 0.000 1.368 154 H HN 0.091 8.344 8.280 -0.046 0.000 0.495 155 L N -3.028 118.207 121.223 0.020 0.000 2.291 155 L HA -0.253 4.108 4.340 0.035 0.000 0.214 155 L C 1.616 178.270 176.870 -0.361 0.000 1.120 155 L CA 2.322 57.140 54.840 -0.038 0.000 0.799 155 L CB -1.338 40.783 42.059 0.103 0.000 0.925 155 L HN -0.265 8.000 8.230 0.063 0.004 0.446 156 A N -1.172 121.210 122.820 -0.731 0.000 2.014 156 A HA -0.197 2.940 4.320 -1.970 0.000 0.218 156 A C 0.805 178.077 177.584 -0.521 0.000 1.163 156 A CA 2.581 53.873 52.037 -1.241 0.000 0.652 156 A CB -0.208 18.057 19.000 -1.225 0.000 0.808 156 A HN 0.286 7.973 8.150 -0.495 0.166 0.449 157 R N -7.429 112.876 120.500 -0.324 0.000 2.335 157 R HA -0.042 4.194 4.340 -0.174 0.000 0.210 157 R C 0.843 177.077 176.300 -0.109 0.000 0.892 157 R CA 0.910 56.889 56.100 -0.202 0.000 1.048 157 R CB 0.887 31.063 30.300 -0.206 0.000 1.067 157 R HN -0.656 7.289 8.270 -0.321 0.132 0.524 158 H N -0.921 118.005 119.070 -0.240 0.000 2.460 158 H HA 0.102 4.567 4.556 -0.152 0.000 0.297 158 H C 0.519 175.790 175.328 -0.095 0.000 1.023 158 H CA 1.737 57.687 56.048 -0.164 0.000 1.321 158 H CB 1.554 31.222 29.762 -0.157 0.000 1.455 158 H HN 0.113 8.223 8.280 -0.106 0.106 0.539 159 R N -1.250 119.185 120.500 -0.108 0.000 2.087 159 R HA -0.045 4.187 4.340 -0.180 0.000 0.216 159 R C -0.481 175.783 176.300 -0.061 0.000 1.114 159 R CA -0.097 55.934 56.100 -0.115 0.000 1.002 159 R CB 1.456 31.732 30.300 -0.040 0.000 0.903 159 R HN -0.291 7.777 8.270 -0.090 0.148 0.445 160 D N -2.954 117.389 120.400 -0.095 0.000 2.813 160 D HA -0.342 4.365 4.640 -0.051 -0.098 0.218 160 D C -0.675 175.650 176.300 0.042 0.000 1.240 160 D CA 1.129 55.105 54.000 -0.041 0.000 0.644 160 D CB -2.251 38.517 40.800 -0.053 0.000 0.966 160 D HN 0.099 8.245 8.370 -0.198 0.105 0.398 161 Q N -5.282 114.574 119.800 0.092 0.000 2.958 161 Q HA -0.105 4.290 4.340 0.090 0.000 0.332 161 Q C -2.207 173.850 176.000 0.095 0.000 0.782 161 Q CA -0.629 55.222 55.803 0.081 0.000 0.958 161 Q CB 2.605 31.365 28.738 0.036 0.000 1.372 161 Q HN -0.544 7.814 8.270 0.137 -0.005 0.485 162 I N 1.178 121.785 120.570 0.061 0.000 2.452 162 I HA -0.027 4.187 4.170 0.073 0.000 0.287 162 I C -1.284 174.865 176.117 0.053 0.000 1.079 162 I CA -0.398 60.935 61.300 0.056 0.000 1.387 162 I CB -0.595 37.422 38.000 0.029 0.000 1.404 162 I HN 0.124 8.361 8.210 0.045 0.000 0.522 163 V N 8.501 128.464 119.914 0.082 0.000 3.040 163 V HA 0.415 4.562 4.120 0.045 0.000 0.312 163 V C -1.912 174.245 176.094 0.104 0.000 1.115 163 V CA -3.118 59.230 62.300 0.079 0.000 0.998 163 V CB 4.921 36.799 31.823 0.091 0.000 1.042 163 V HN 0.661 8.807 8.190 0.107 0.108 0.433 164 S N 5.179 120.929 115.700 0.084 0.000 2.616 164 S HA 0.368 4.959 4.470 0.085 -0.069 0.277 164 S C 0.813 175.508 174.600 0.158 0.000 1.234 164 S CA -0.610 57.647 58.200 0.094 0.000 1.028 164 S CB 1.433 64.660 63.200 0.046 0.000 0.988 164 S HN -0.002 8.343 8.310 0.057 0.000 0.522 165 K N 4.094 124.625 120.400 0.219 0.000 2.020 165 K HA -0.459 4.075 4.320 0.358 0.000 0.212 165 K C 1.758 178.434 176.600 0.127 0.000 1.050 165 K CA 4.257 60.709 56.287 0.274 0.000 0.929 165 K CB -0.185 32.505 32.500 0.315 0.000 0.714 165 K HN -0.079 8.269 8.250 0.165 0.000 0.443 166 E N -2.192 118.058 120.200 0.083 0.000 2.077 166 E HA -0.361 4.012 4.350 0.039 0.000 0.193 166 E C 2.562 179.178 176.600 0.026 0.000 0.989 166 E CA 3.283 59.707 56.400 0.040 0.000 0.800 166 E CB -0.972 28.738 29.700 0.017 0.000 0.746 166 E HN 0.275 8.684 8.360 0.082 0.000 0.452 167 Q N -0.921 118.898 119.800 0.032 0.000 2.030 167 Q HA -0.295 4.046 4.340 0.002 0.000 0.204 167 Q C 2.628 178.647 176.000 0.031 0.000 0.986 167 Q CA 2.943 58.757 55.803 0.020 0.000 0.843 167 Q CB -0.594 28.155 28.738 0.019 0.000 0.904 167 Q HN -0.161 8.069 8.270 0.043 0.066 0.420 168 L N -0.086 121.168 121.223 0.052 0.000 2.017 168 L HA -0.389 3.985 4.340 0.055 0.000 0.208 168 L C 1.864 178.771 176.870 0.062 0.000 1.073 168 L CA 3.242 58.115 54.840 0.055 0.000 0.745 168 L CB -0.103 41.984 42.059 0.047 0.000 0.894 168 L HN 0.271 8.542 8.230 0.068 0.000 0.432 169 L N -1.070 120.189 121.223 0.060 0.000 1.990 169 L HA -0.481 3.924 4.340 0.109 0.000 0.213 169 L C 1.491 178.434 176.870 0.121 0.000 1.072 169 L CA 3.880 58.777 54.840 0.095 0.000 0.755 169 L CB -0.102 42.005 42.059 0.081 0.000 0.889 169 L HN -0.114 8.148 8.230 0.054 0.000 0.432 170 D N -2.164 118.251 120.400 0.026 0.000 2.317 170 D HA -0.190 4.378 4.640 -0.120 0.000 0.211 170 D C 1.384 177.715 176.300 0.052 0.000 0.966 170 D CA 2.374 56.350 54.000 -0.041 0.000 0.876 170 D CB 0.096 40.826 40.800 -0.117 0.000 0.927 170 D HN -0.207 8.170 8.370 0.011 0.000 0.519 171 A N -0.684 122.181 122.820 0.076 0.000 1.898 171 A HA -0.165 4.216 4.320 0.103 0.000 0.216 171 A C 1.289 178.957 177.584 0.141 0.000 1.181 171 A CA 2.437 54.538 52.037 0.107 0.000 0.620 171 A CB 0.296 19.352 19.000 0.092 0.000 0.819 171 A HN -0.193 7.827 8.150 0.064 0.168 0.442 172 I N -6.221 114.429 120.570 0.133 0.000 2.947 172 I HA 0.019 4.209 4.170 0.035 0.000 0.263 172 I C 0.239 176.457 176.117 0.168 0.000 1.130 172 I CA 0.528 61.882 61.300 0.089 0.000 1.448 172 I CB 1.297 39.319 38.000 0.037 0.000 1.222 172 I HN -0.322 7.967 8.210 0.130 0.000 0.453 173 W N 0.411 121.697 121.300 -0.024 0.000 7.467 173 W HA -0.390 4.259 4.660 -0.017 0.000 0.416 173 W C -0.729 175.772 176.519 -0.030 0.000 1.623 173 W CA 1.344 58.677 57.345 -0.021 0.000 1.204 173 W CB -1.866 27.587 29.460 -0.011 0.000 2.836 173 W HN -0.268 8.071 8.180 0.265 0.000 1.656 174 E N -3.793 116.355 120.200 -0.087 0.000 2.072 174 E HA -0.293 3.964 4.350 -0.155 0.000 0.190 174 E C -0.189 176.238 176.600 -0.289 0.000 0.982 174 E CA 1.102 57.402 56.400 -0.167 0.000 0.803 174 E CB -0.259 29.377 29.700 -0.107 0.000 0.755 174 E HN -0.145 8.203 8.360 -0.019 -0.000 0.453 175 E N 1.072 121.098 120.200 -0.291 0.000 2.374 175 E HA 0.093 4.300 4.350 -0.238 0.000 0.260 175 E C -1.214 175.068 176.600 -0.530 0.000 1.101 175 E CA -1.412 54.809 56.400 -0.300 0.000 0.907 175 E CB -0.084 29.514 29.700 -0.169 0.000 1.014 175 E HN -0.171 8.063 8.360 -0.210 0.000 0.427 176 P HA 0.018 4.093 4.420 -0.576 0.000 0.306 176 P C 0.257 177.405 177.300 -0.254 0.000 1.301 176 P CA -0.541 62.325 63.100 -0.390 0.000 0.744 176 P CB 0.874 32.453 31.700 -0.200 0.000 1.400 177 E N -2.028 118.129 120.200 -0.073 0.000 2.331 177 E HA -0.299 4.206 4.350 0.259 0.000 0.199 177 E C 1.787 178.428 176.600 0.067 0.000 1.008 177 E CA 2.945 59.406 56.400 0.101 0.000 0.843 177 E CB -0.486 29.279 29.700 0.109 0.000 0.761 177 E HN 0.273 8.583 8.360 -0.083 0.000 0.507 178 M N -1.588 118.013 119.600 0.002 0.000 2.618 178 M HA -0.106 4.388 4.480 0.024 0.000 0.240 178 M C 0.886 177.189 176.300 0.006 0.000 1.123 178 M CA 0.117 55.420 55.300 0.005 0.000 1.060 178 M CB -1.017 31.575 32.600 -0.015 0.000 1.535 178 M HN -0.257 7.952 8.290 -0.040 0.058 0.507 179 V N 0.485 120.402 119.914 0.005 0.000 2.295 179 V HA -0.273 3.836 4.120 -0.018 0.000 0.246 179 V C -0.635 175.494 176.094 0.058 0.000 1.049 179 V CA 1.840 64.149 62.300 0.015 0.000 1.024 179 V CB 0.683 32.517 31.823 0.019 0.000 0.648 179 V HN 0.215 8.197 8.190 -0.002 0.207 0.447 180 T N -6.211 108.400 114.554 0.095 0.000 0.541 180 T HA -0.173 4.231 4.350 0.089 0.000 0.774 180 T C -1.329 173.421 174.700 0.083 0.000 0.992 180 T CA 0.328 62.477 62.100 0.081 0.000 4.077 180 T CB -1.385 67.513 68.868 0.051 0.000 2.303 180 T HN -0.727 7.588 8.240 0.125 0.000 0.398 181 P HA -0.057 4.409 4.420 0.076 0.000 0.230 181 P C 0.084 177.419 177.300 0.059 0.000 1.158 181 P CA 1.801 64.942 63.100 0.068 0.000 0.769 181 P CB -0.172 31.564 31.700 0.060 0.000 0.807 182 N N -1.285 117.444 118.700 0.048 0.000 2.463 182 N HA -0.162 4.609 4.740 0.052 0.000 0.181 182 N C 1.149 176.670 175.510 0.018 0.000 1.078 182 N CA 1.105 54.179 53.050 0.039 0.000 0.902 182 N CB 0.101 38.609 38.487 0.034 0.000 0.970 182 N HN -0.551 7.791 8.380 0.049 0.067 0.451 183 V N 0.433 120.358 119.914 0.017 0.000 2.568 183 V HA -0.443 3.675 4.120 -0.003 0.000 0.253 183 V C 1.046 177.115 176.094 -0.041 0.000 1.072 183 V CA 3.191 65.491 62.300 -0.001 0.000 1.084 183 V CB -0.019 31.813 31.823 0.016 0.000 0.676 183 V HN -0.474 7.575 8.190 0.034 0.162 0.469 184 I N -2.290 118.239 120.570 -0.068 0.000 2.133 184 I HA -0.433 3.615 4.170 -0.204 0.000 0.238 184 I C 1.586 177.529 176.117 -0.291 0.000 1.074 184 I CA 3.324 64.495 61.300 -0.214 0.000 1.342 184 I CB -1.324 36.517 38.000 -0.265 0.000 1.053 184 I HN -0.828 7.336 8.210 -0.024 0.031 0.404 185 E N 0.368 120.484 120.200 -0.141 0.000 2.160 185 E HA -0.308 4.016 4.350 -0.043 0.000 0.195 185 E C 2.539 179.118 176.600 -0.034 0.000 0.991 185 E CA 2.979 59.362 56.400 -0.028 0.000 0.810 185 E CB -1.047 28.714 29.700 0.101 0.000 0.742 185 E HN 0.188 8.519 8.360 -0.048 0.000 0.466 186 V N 0.684 120.578 119.914 -0.034 0.000 2.427 186 V HA -0.418 3.698 4.120 -0.007 0.000 0.248 186 V C 2.062 178.137 176.094 -0.031 0.000 1.051 186 V CA 3.311 65.599 62.300 -0.020 0.000 1.048 186 V CB -1.016 30.801 31.823 -0.010 0.000 0.666 186 V HN -0.210 7.939 8.190 -0.034 0.020 0.456 187 A N 0.321 123.107 122.820 -0.057 0.000 1.929 187 A HA -0.216 4.095 4.320 -0.016 0.000 0.216 187 A C 2.432 179.980 177.584 -0.061 0.000 1.176 187 A CA 3.292 55.301 52.037 -0.047 0.000 0.628 187 A CB -0.748 18.218 19.000 -0.056 0.000 0.816 187 A HN -0.193 7.822 8.150 -0.077 0.088 0.444 188 I N -1.694 118.808 120.570 -0.113 0.000 2.202 188 I HA -0.482 3.618 4.170 -0.116 0.000 0.242 188 I C 1.822 177.908 176.117 -0.052 0.000 1.091 188 I CA 1.450 62.686 61.300 -0.105 0.000 1.368 188 I CB -1.597 36.329 38.000 -0.124 0.000 1.058 188 I HN -0.016 8.101 8.210 -0.156 0.000 0.410 189 N N -0.234 118.450 118.700 -0.027 0.000 2.058 189 N HA -0.453 4.281 4.740 -0.010 0.000 0.191 189 N C 2.045 177.549 175.510 -0.011 0.000 1.037 189 N CA 4.133 57.177 53.050 -0.011 0.000 0.848 189 N CB 0.320 38.808 38.487 0.002 0.000 1.021 189 N HN -0.113 8.249 8.380 -0.030 0.000 0.422 190 Q N 0.058 119.853 119.800 -0.007 0.000 2.030 190 Q HA -0.271 4.071 4.340 0.004 0.000 0.204 190 Q C 2.687 178.693 176.000 0.009 0.000 0.986 190 Q CA 3.032 58.837 55.803 0.004 0.000 0.843 190 Q CB -0.257 28.486 28.738 0.010 0.000 0.904 190 Q HN -0.234 8.030 8.270 -0.010 0.000 0.420 191 I N -0.859 119.717 120.570 0.009 0.000 2.179 191 I HA -0.513 3.688 4.170 0.053 0.000 0.242 191 I C 2.201 178.316 176.117 -0.004 0.000 1.088 191 I CA 3.008 64.322 61.300 0.023 0.000 1.357 191 I CB -0.588 37.428 38.000 0.025 0.000 1.051 191 I HN -0.115 7.988 8.210 -0.001 0.106 0.409 192 R N -1.428 119.050 120.500 -0.038 0.000 2.103 192 R HA -0.432 3.857 4.340 -0.085 0.000 0.242 192 R C 2.816 179.097 176.300 -0.031 0.000 1.142 192 R CA 3.679 59.745 56.100 -0.058 0.000 0.960 192 R CB -0.209 30.052 30.300 -0.065 0.000 0.858 192 R HN 0.152 8.282 8.270 -0.043 0.114 0.439 193 Q N -5.728 114.062 119.800 -0.015 0.000 2.311 193 Q HA -0.143 4.191 4.340 -0.009 0.000 0.203 193 Q C 1.089 177.092 176.000 0.004 0.000 0.954 193 Q CA 1.311 57.111 55.803 -0.006 0.000 0.885 193 Q CB 0.054 28.790 28.738 -0.002 0.000 0.963 193 Q HN -0.370 7.884 8.270 -0.014 0.008 0.471 194 K N -3.207 117.200 120.400 0.012 0.000 2.358 194 K HA 0.093 4.425 4.320 0.019 0.000 0.197 194 K C -0.715 175.907 176.600 0.037 0.000 1.025 194 K CA 0.194 56.496 56.287 0.025 0.000 1.104 194 K CB 0.710 33.230 32.500 0.033 0.000 0.855 194 K HN -0.218 7.860 8.250 0.010 0.178 0.531 195 M N -3.796 115.820 119.600 0.026 0.000 2.023 195 M HA 0.050 4.566 4.480 0.059 0.000 0.182 195 M C -0.741 175.562 176.300 0.004 0.000 1.753 195 M CA 1.717 57.039 55.300 0.038 0.000 0.945 195 M CB 2.544 35.179 32.600 0.058 0.000 1.521 195 M HN -0.324 7.781 8.290 0.008 0.190 0.599 196 D N 1.253 121.627 120.400 -0.044 0.000 2.228 196 D HA -0.389 4.258 4.640 -0.102 -0.069 0.203 196 D C 1.682 177.961 176.300 -0.034 0.000 0.988 196 D CA 3.647 57.602 54.000 -0.076 0.000 0.864 196 D CB -0.015 40.718 40.800 -0.112 0.000 0.928 196 D HN -0.079 8.202 8.370 -0.053 0.057 0.469 197 K N -0.607 119.784 120.400 -0.015 0.000 1.991 197 K HA -0.098 4.218 4.320 -0.007 0.000 0.207 197 K C 0.814 177.421 176.600 0.012 0.000 1.045 197 K CA 2.778 59.063 56.287 -0.003 0.000 0.937 197 K CB -1.920 30.579 32.500 -0.000 0.000 0.720 197 K HN -0.029 8.180 8.250 -0.015 0.033 0.438 198 P HA -0.064 4.374 4.420 0.029 0.000 0.223 198 P C 0.135 177.466 177.300 0.051 0.000 1.151 198 P CA 1.752 64.873 63.100 0.033 0.000 0.787 198 P CB 0.056 31.778 31.700 0.036 0.000 0.788 199 L N -4.465 116.790 121.223 0.053 0.000 2.616 199 L HA 0.200 4.608 4.340 0.113 0.000 0.229 199 L C 0.403 177.316 176.870 0.072 0.000 1.110 199 L CA -0.323 54.569 54.840 0.087 0.000 0.884 199 L CB -0.237 41.880 42.059 0.097 0.000 1.115 199 L HN 0.145 8.259 8.230 0.035 0.136 0.481 200 G N 0.346 109.166 108.800 0.034 0.000 2.361 200 G HA2 -0.328 3.700 3.960 0.005 0.000 0.294 200 G HA3 -0.328 3.654 3.960 0.038 0.000 0.294 200 G C -0.477 174.431 174.900 0.013 0.000 1.004 200 G CA 1.448 46.562 45.100 0.023 0.000 0.870 200 G HN -0.562 7.513 8.290 0.024 0.230 0.510 201 I N -8.021 112.528 120.570 -0.034 0.000 3.264 201 I HA 0.381 4.528 4.170 -0.039 0.000 0.309 201 I C -1.751 174.244 176.117 -0.202 0.000 1.099 201 I CA -3.256 57.985 61.300 -0.098 0.000 0.989 201 I CB 3.353 41.259 38.000 -0.156 0.000 1.250 201 I HN -1.047 7.112 8.210 -0.045 0.024 0.478 202 S N -0.993 114.540 115.700 -0.279 0.000 2.454 202 S HA 0.352 4.664 4.470 -0.264 0.000 0.306 202 S C 0.158 174.442 174.600 -0.526 0.000 1.100 202 S CA -1.889 56.127 58.200 -0.307 0.000 1.087 202 S CB 1.201 64.289 63.200 -0.188 0.000 1.019 202 S HN 0.002 8.157 8.310 -0.258 0.000 0.480 203 T N 1.749 115.982 114.554 -0.535 0.000 3.238 203 T HA 0.118 3.987 4.350 -0.802 0.000 0.242 203 T C -1.229 173.057 174.700 -0.691 0.000 0.980 203 T CA 0.544 62.209 62.100 -0.725 0.000 1.235 203 T CB 1.223 69.642 68.868 -0.749 0.000 1.069 203 T HN 0.441 8.435 8.240 -0.410 0.000 0.407 204 V N -1.520 118.054 119.914 -0.567 0.000 2.384 204 V HA 0.748 4.894 4.120 -0.371 -0.249 0.287 204 V C -1.615 174.386 176.094 -0.155 0.000 1.020 204 V CA -2.687 59.384 62.300 -0.381 0.000 0.850 204 V CB 1.565 33.178 31.823 -0.351 0.000 0.987 204 V HN -0.742 7.161 8.190 -0.479 0.000 0.436 205 E N 7.168 127.317 120.200 -0.084 0.000 2.109 205 E HA 0.211 4.523 4.350 -0.064 0.000 0.278 205 E C -1.016 175.560 176.600 -0.039 0.000 0.954 205 E CA -1.524 54.842 56.400 -0.055 0.000 0.779 205 E CB 1.576 31.242 29.700 -0.056 0.000 1.093 205 E HN 0.578 8.789 8.360 -0.075 0.104 0.401 206 T N 7.701 122.223 114.554 -0.053 0.000 2.738 206 T HA 0.050 4.402 4.350 -0.336 -0.204 0.293 206 T C -0.277 174.304 174.700 -0.197 0.000 0.913 206 T CA 0.109 62.095 62.100 -0.191 0.000 1.103 206 T CB 0.057 68.835 68.868 -0.150 0.000 0.880 206 T HN 0.372 8.592 8.240 -0.034 0.000 0.526 207 V N 3.224 122.994 119.914 -0.241 0.000 2.555 207 V HA 0.387 4.432 4.120 -0.126 0.000 0.302 207 V C -0.500 175.486 176.094 -0.181 0.000 1.038 207 V CA -2.543 59.660 62.300 -0.161 0.000 0.887 207 V CB 2.299 34.060 31.823 -0.104 0.000 0.991 207 V HN 0.420 8.296 8.190 -0.322 0.121 0.434 208 R N 4.195 124.619 120.500 -0.126 0.000 2.285 208 R HA -0.292 3.970 4.340 -0.130 0.000 0.213 208 R C 0.789 177.038 176.300 -0.085 0.000 1.068 208 R CA 2.002 58.038 56.100 -0.106 0.000 1.004 208 R CB -0.106 30.150 30.300 -0.073 0.000 0.873 208 R HN 0.466 8.675 8.270 -0.102 0.000 0.467 209 R N -0.272 120.182 120.500 -0.078 0.000 2.072 209 R HA -0.062 4.251 4.340 -0.045 0.000 0.221 209 R C 0.881 177.148 176.300 -0.054 0.000 1.166 209 R CA 1.999 58.066 56.100 -0.055 0.000 0.917 209 R CB -0.586 29.688 30.300 -0.043 0.000 0.815 209 R HN -0.141 8.011 8.270 -0.085 0.068 0.444 210 R N -3.107 117.358 120.500 -0.058 0.000 2.087 210 R HA 0.079 4.404 4.340 -0.026 0.000 0.216 210 R C 0.846 177.107 176.300 -0.065 0.000 1.114 210 R CA 0.421 56.498 56.100 -0.040 0.000 1.002 210 R CB 0.775 31.066 30.300 -0.014 0.000 0.903 210 R HN 0.116 8.348 8.270 -0.063 0.000 0.445 211 G N -3.099 105.608 108.800 -0.155 0.000 3.714 211 G HA2 -0.036 3.699 3.960 -0.481 0.000 0.146 211 G HA3 -0.036 3.814 3.960 -0.183 0.000 0.146 211 G C -1.915 172.550 174.900 -0.725 0.000 2.286 211 G CA -0.026 44.843 45.100 -0.386 0.000 1.218 211 G HN -0.056 8.147 8.290 -0.146 0.000 0.362 212 Y N 0.691 120.989 120.300 -0.003 0.000 2.433 212 Y HA 0.492 5.212 4.550 -0.028 -0.187 0.337 212 Y C -1.910 173.994 175.900 0.006 0.000 1.026 212 Y CA -1.374 56.719 58.100 -0.011 0.000 1.037 212 Y CB 4.207 42.660 38.460 -0.011 0.000 1.245 212 Y HN 0.066 8.428 8.280 0.136 0.000 0.443 213 R N 0.978 121.549 120.500 0.119 0.000 2.393 213 R HA 0.536 5.092 4.340 0.131 -0.138 0.315 213 R C -1.869 174.495 176.300 0.106 0.000 0.952 213 R CA -1.482 54.679 56.100 0.102 0.000 0.842 213 R CB 2.560 32.890 30.300 0.049 0.000 1.163 213 R HN 0.607 8.814 8.270 0.079 0.110 0.450 214 F N 8.447 128.419 119.950 0.035 0.000 2.335 214 F HA 0.621 5.341 4.527 0.008 -0.188 0.365 214 F C -1.611 174.205 175.800 0.026 0.000 1.122 214 F CA -2.202 55.812 58.000 0.024 0.000 1.151 214 F CB 1.566 40.585 39.000 0.031 0.000 1.282 214 F HN 0.679 9.077 8.300 0.286 0.074 0.513 215 C N 6.449 125.933 119.300 0.306 0.000 2.571 215 C HA 0.308 4.943 4.460 0.292 0.000 0.343 215 C C -2.234 172.863 174.990 0.179 0.000 1.082 215 C CA -2.648 56.512 59.018 0.237 0.000 1.339 215 C CB 1.841 29.654 27.740 0.121 0.000 1.893 215 C HN 0.330 8.614 8.230 0.090 0.000 0.445 216 Y N 6.835 127.249 120.300 0.190 0.000 2.486 216 Y HA 0.150 4.722 4.550 0.036 0.000 0.348 216 Y C -0.590 175.373 175.900 0.106 0.000 1.000 216 Y CA -1.285 56.879 58.100 0.106 0.000 1.253 216 Y CB 0.981 39.514 38.460 0.121 0.000 1.140 216 Y HN 0.146 8.694 8.280 0.446 0.000 0.526 217 P HA 0.090 4.624 4.420 0.190 0.000 0.306 217 P C -1.741 175.804 177.300 0.407 0.000 1.301 217 P CA -0.201 63.045 63.100 0.243 0.000 0.744 217 P CB 1.742 33.525 31.700 0.139 0.000 1.400 218 K N -4.252 116.333 120.400 0.307 0.000 3.183 218 K HA 0.168 4.722 4.320 0.390 0.000 0.233 218 K C -0.006 176.679 176.600 0.141 0.000 2.202 218 K CA 1.063 57.507 56.287 0.262 0.000 1.490 218 K CB -0.675 31.921 32.500 0.159 0.000 2.493 218 K HN -0.070 8.310 8.250 0.217 0.000 0.551 219 P HA -0.083 4.363 4.420 0.043 0.000 0.226 219 P C -0.557 176.784 177.300 0.069 0.000 1.153 219 P CA 0.784 63.922 63.100 0.063 0.000 0.777 219 P CB -0.372 31.358 31.700 0.051 0.000 0.794 220 A N -1.070 121.806 122.820 0.093 0.000 2.704 220 A HA -0.278 4.089 4.320 0.079 0.000 0.299 220 A C -0.685 176.929 177.584 0.050 0.000 1.507 220 A CA 0.419 52.504 52.037 0.079 0.000 0.776 220 A CB -1.931 17.124 19.000 0.092 0.000 1.027 220 A HN 0.023 8.199 8.150 0.117 0.044 0.475 221 C N -0.459 118.867 119.300 0.043 0.000 2.223 221 C HA 0.062 4.539 4.460 0.028 0.000 0.324 221 C C -0.735 174.269 174.990 0.024 0.000 1.196 221 C CA -0.835 58.201 59.018 0.030 0.000 1.628 221 C CB -0.511 27.246 27.740 0.028 0.000 2.229 221 C HN 0.125 8.380 8.230 0.050 0.004 0.486 222 E N 6.119 126.330 120.200 0.019 0.000 2.239 222 E HA 0.141 4.499 4.350 0.013 0.000 0.261 222 E C -0.528 176.079 176.600 0.010 0.000 1.016 222 E CA -0.348 56.060 56.400 0.013 0.000 0.882 222 E CB 1.058 30.764 29.700 0.010 0.000 1.190 222 E HN 0.428 8.800 8.360 0.020 0.000 0.415 223 E N 0.000 120.204 120.200 0.007 0.000 2.725 223 E HA 0.000 4.354 4.350 0.007 0.000 0.291 223 E CA 0.000 56.403 56.400 0.006 0.000 0.976 223 E CB 0.000 29.702 29.700 0.003 0.000 0.812 223 E HN 0.000 8.363 8.360 0.006 0.000 0.440