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 1bhd_1_A DATA FIRST_RESID 147 DATA SEQUENCE LQQTNSEKIL LSWVRQTTRP YSQVNVLNFT TSWTDGLAFN AVLHRHKPDL DATA SEQUENCE FSWDKVVKMS PIERLEHAFS KAQTYLGIEK LLDPEDVAVR LPDKKSIIMY DATA SEQUENCE LTSLFEVL 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 147 L HA 0.000 nan 4.340 nan 0.000 0.249 147 L C 0.000 176.974 176.870 0.174 0.000 1.165 147 L CA 0.000 54.886 54.840 0.078 0.000 0.813 147 L CB 0.000 42.092 42.059 0.055 0.000 0.961 148 Q N 1.589 121.476 119.800 0.146 0.000 2.431 148 Q HA 0.378 4.712 4.340 -0.012 0.000 0.249 148 Q C -0.177 175.887 176.000 0.106 0.000 1.025 148 Q CA -0.207 55.692 55.803 0.159 0.000 0.835 148 Q CB 1.804 30.617 28.738 0.124 0.000 1.207 148 Q HN 0.486 nan 8.270 nan 0.000 0.490 149 Q N 1.770 121.629 119.800 0.098 0.000 2.240 149 Q HA 0.016 4.349 4.340 -0.012 0.000 0.194 149 Q C 0.665 176.686 176.000 0.034 0.000 0.982 149 Q CA 0.999 56.837 55.803 0.058 0.000 0.842 149 Q CB 0.477 29.247 28.738 0.053 0.000 0.941 149 Q HN 0.693 nan 8.270 nan 0.000 0.516 150 T N -0.665 113.898 114.554 0.016 0.000 2.788 150 T HA 0.129 4.472 4.350 -0.012 0.000 0.287 150 T C 0.868 175.567 174.700 -0.002 0.000 1.007 150 T CA -0.420 61.677 62.100 -0.006 0.000 1.005 150 T CB 0.539 69.385 68.868 -0.036 0.000 1.012 150 T HN 0.158 nan 8.240 nan 0.000 0.530 151 N N 0.414 119.107 118.700 -0.011 0.000 2.381 151 N HA -0.040 4.693 4.740 -0.012 0.000 0.182 151 N C 2.026 177.514 175.510 -0.036 0.000 1.025 151 N CA 0.798 53.842 53.050 -0.011 0.000 0.888 151 N CB -0.454 38.027 38.487 -0.010 0.000 0.965 151 N HN 0.617 nan 8.380 nan 0.000 0.438 152 S N 0.877 116.536 115.700 -0.068 0.000 2.387 152 S HA -0.021 4.442 4.470 -0.012 0.000 0.226 152 S C 1.698 176.222 174.600 -0.127 0.000 1.026 152 S CA 0.688 58.816 58.200 -0.120 0.000 0.972 152 S CB 0.046 63.160 63.200 -0.143 0.000 0.814 152 S HN 0.402 nan 8.310 nan 0.000 0.477 153 E N 1.364 121.501 120.200 -0.105 0.000 2.077 153 E HA -0.149 4.194 4.350 -0.012 0.000 0.193 153 E C 2.099 178.818 176.600 0.198 0.000 0.989 153 E CA 0.894 57.283 56.400 -0.019 0.000 0.800 153 E CB -0.082 29.645 29.700 0.045 0.000 0.746 153 E HN 0.368 nan 8.360 nan 0.000 0.452 154 K N 0.933 121.402 120.400 0.114 0.000 2.026 154 K HA -0.176 4.137 4.320 -0.012 0.000 0.208 154 K C 2.058 178.725 176.600 0.111 0.000 1.048 154 K CA 1.174 57.532 56.287 0.119 0.000 0.929 154 K CB -0.005 32.539 32.500 0.073 0.000 0.713 154 K HN 0.044 nan 8.250 nan 0.000 0.439 155 I N 1.734 122.331 120.570 0.044 0.000 2.226 155 I HA -0.262 3.901 4.170 -0.012 0.000 0.245 155 I C 2.400 178.533 176.117 0.027 0.000 1.100 155 I CA 1.239 62.539 61.300 0.001 0.000 1.374 155 I CB -0.920 37.013 38.000 -0.112 0.000 1.057 155 I HN 0.268 nan 8.210 nan 0.000 0.413 156 L N -0.326 120.920 121.223 0.039 0.000 2.072 156 L HA -0.192 4.141 4.340 -0.012 0.000 0.205 156 L C 2.550 179.695 176.870 0.458 0.000 1.079 156 L CA 0.730 55.685 54.840 0.192 0.000 0.752 156 L CB -0.468 41.679 42.059 0.147 0.000 0.906 156 L HN 0.207 nan 8.230 nan 0.000 0.436 157 L N -0.304 121.197 121.223 0.464 0.000 2.093 157 L HA -0.165 4.168 4.340 -0.012 0.000 0.208 157 L C 2.724 179.708 176.870 0.189 0.000 1.085 157 L CA 2.012 57.014 54.840 0.269 0.000 0.755 157 L CB -0.405 41.748 42.059 0.158 0.000 0.904 157 L HN 0.289 nan 8.230 nan 0.000 0.435 158 S N -1.913 113.903 115.700 0.192 0.000 2.402 158 S HA -0.244 4.219 4.470 -0.012 0.000 0.229 158 S C 1.783 176.516 174.600 0.222 0.000 1.021 158 S CA 0.878 59.173 58.200 0.160 0.000 0.974 158 S CB -1.384 61.901 63.200 0.141 0.000 0.800 158 S HN 0.665 nan 8.310 nan 0.000 0.484 159 W N 2.797 124.167 121.300 0.116 0.000 2.358 159 W HA -0.086 4.569 4.660 -0.008 0.000 0.303 159 W C 1.948 178.586 176.519 0.199 0.000 1.208 159 W CA 1.163 58.616 57.345 0.179 0.000 1.274 159 W CB -0.617 28.979 29.460 0.227 0.000 1.138 159 W HN 0.097 nan 8.180 nan 0.000 0.515 160 V N 1.345 121.315 119.914 0.093 0.000 2.295 160 V HA -0.294 3.819 4.120 -0.012 0.000 0.246 160 V C 2.511 178.520 176.094 -0.142 0.000 1.049 160 V CA 2.376 64.595 62.300 -0.135 0.000 1.024 160 V CB -0.881 31.057 31.823 0.190 0.000 0.648 160 V HN 0.145 nan 8.190 nan 0.000 0.447 161 R N -0.610 119.863 120.500 -0.045 0.000 2.075 161 R HA -0.144 4.189 4.340 -0.012 0.000 0.232 161 R C 2.455 178.719 176.300 -0.060 0.000 1.126 161 R CA 1.375 57.439 56.100 -0.059 0.000 0.963 161 R CB -0.295 29.987 30.300 -0.029 0.000 0.858 161 R HN 0.588 nan 8.270 nan 0.000 0.435 162 Q N -0.401 119.375 119.800 -0.039 0.000 2.084 162 Q HA -0.125 4.208 4.340 -0.012 0.000 0.202 162 Q C 1.967 177.909 176.000 -0.096 0.000 0.978 162 Q CA 1.878 57.659 55.803 -0.037 0.000 0.844 162 Q CB -0.023 28.730 28.738 0.023 0.000 0.898 162 Q HN 0.342 nan 8.270 nan 0.000 0.426 163 T N 0.410 114.839 114.554 -0.208 0.000 2.746 163 T HA -0.116 4.227 4.350 -0.012 0.000 0.267 163 T C 1.933 176.568 174.700 -0.109 0.000 1.039 163 T CA 1.778 63.731 62.100 -0.245 0.000 1.142 163 T CB -0.324 68.247 68.868 -0.494 0.000 0.866 163 T HN 0.514 nan 8.240 nan 0.000 0.444 164 T N -0.177 114.314 114.554 -0.106 0.000 3.129 164 T HA 0.204 4.547 4.350 -0.012 0.000 0.251 164 T C 1.676 176.427 174.700 0.084 0.000 1.117 164 T CA -0.041 62.061 62.100 0.004 0.000 1.034 164 T CB -0.081 68.703 68.868 -0.140 0.000 0.968 164 T HN 0.230 nan 8.240 nan 0.000 0.526 165 R N 2.296 122.789 120.500 -0.012 0.000 2.133 165 R HA -0.097 4.236 4.340 -0.012 0.000 0.245 165 R C -0.601 175.653 176.300 -0.077 0.000 1.137 165 R CA 2.247 58.320 56.100 -0.044 0.000 0.947 165 R CB -1.172 29.092 30.300 -0.060 0.000 0.865 165 R HN 0.405 nan 8.270 nan 0.000 0.437 166 P HA -0.079 nan 4.420 nan 0.000 0.237 166 P C -0.637 176.396 177.300 -0.446 0.000 1.178 166 P CA 0.745 63.663 63.100 -0.303 0.000 0.766 166 P CB -0.010 31.447 31.700 -0.405 0.000 0.876 167 Y N 1.576 121.725 120.300 -0.252 0.000 2.393 167 Y HA 0.134 4.678 4.550 -0.011 0.000 0.338 167 Y C 1.399 177.177 175.900 -0.202 0.000 1.029 167 Y CA -0.332 57.565 58.100 -0.339 0.000 1.239 167 Y CB 0.286 38.476 38.460 -0.450 0.000 1.170 167 Y HN -0.080 nan 8.280 nan 0.000 0.515 168 S N 2.808 118.458 115.700 -0.083 0.000 2.548 168 S HA 0.194 4.657 4.470 -0.012 0.000 0.277 168 S C 0.077 174.709 174.600 0.053 0.000 1.315 168 S CA -0.618 57.570 58.200 -0.020 0.000 1.050 168 S CB 1.070 64.249 63.200 -0.034 0.000 0.918 168 S HN 0.871 nan 8.310 nan 0.000 0.497 169 Q N -1.207 118.611 119.800 0.029 0.000 2.466 169 Q HA -0.123 4.210 4.340 -0.012 0.000 0.248 169 Q C -1.025 174.994 176.000 0.032 0.000 0.791 169 Q CA 0.780 56.604 55.803 0.036 0.000 1.225 169 Q CB -1.803 26.973 28.738 0.063 0.000 1.418 169 Q HN 0.675 nan 8.270 nan 0.000 0.662 170 V N 1.532 121.456 119.914 0.017 0.000 2.459 170 V HA 0.596 4.709 4.120 -0.012 0.000 0.295 170 V C -0.025 176.021 176.094 -0.080 0.000 1.029 170 V CA -0.458 61.822 62.300 -0.034 0.000 0.874 170 V CB 1.821 33.625 31.823 -0.032 0.000 0.985 170 V HN 0.298 nan 8.190 nan 0.000 0.438 171 N N 3.862 122.484 118.700 -0.131 0.000 2.827 171 N HA 0.209 4.942 4.740 -0.012 0.000 0.240 171 N C -1.280 174.115 175.510 -0.192 0.000 1.352 171 N CA -0.212 52.759 53.050 -0.131 0.000 0.760 171 N CB 1.379 39.812 38.487 -0.090 0.000 1.426 171 N HN 0.308 nan 8.380 nan 0.000 0.561 172 V N 3.364 123.129 119.914 -0.249 0.000 2.508 172 V HA 0.225 4.338 4.120 -0.012 0.000 0.281 172 V C 0.667 176.620 176.094 -0.235 0.000 1.041 172 V CA -0.240 61.853 62.300 -0.345 0.000 1.016 172 V CB 1.160 32.703 31.823 -0.466 0.000 0.984 172 V HN 0.517 nan 8.190 nan 0.000 0.478 173 L N 4.316 125.407 121.223 -0.220 0.000 2.749 173 L HA 0.345 4.678 4.340 -0.012 0.000 0.242 173 L C 0.503 177.292 176.870 -0.134 0.000 1.103 173 L CA 0.543 55.299 54.840 -0.140 0.000 0.906 173 L CB -0.590 41.409 42.059 -0.099 0.000 1.228 173 L HN 0.959 nan 8.230 nan 0.000 0.517 174 N N -3.082 115.515 118.700 -0.172 0.000 3.449 174 N HA 0.208 4.941 4.740 -0.012 0.000 0.312 174 N C -0.487 174.927 175.510 -0.161 0.000 1.582 174 N CA -0.537 52.428 53.050 -0.141 0.000 0.850 174 N CB -0.128 38.375 38.487 0.027 0.000 1.822 174 N HN -0.229 nan 8.380 nan 0.000 0.577 175 F N -0.684 119.441 119.950 0.291 0.000 2.684 175 F HA 0.377 4.901 4.527 -0.006 0.000 0.298 175 F C 1.292 177.239 175.800 0.245 0.000 1.120 175 F CA 0.177 58.340 58.000 0.272 0.000 1.332 175 F CB 0.053 39.101 39.000 0.080 0.000 0.986 175 F HN 0.786 nan 8.300 nan 0.000 0.524 176 T N -5.322 109.480 114.554 0.413 0.000 3.349 176 T HA 0.009 4.352 4.350 -0.012 0.000 0.169 176 T C 1.994 176.873 174.700 0.298 0.000 0.938 176 T CA 0.769 63.055 62.100 0.310 0.000 1.017 176 T CB -0.600 68.387 68.868 0.198 0.000 1.476 176 T HN 0.009 nan 8.240 nan 0.000 0.327 177 T N 1.034 115.689 114.554 0.168 0.000 2.929 177 T HA -0.005 4.338 4.350 -0.012 0.000 0.271 177 T C 2.052 176.766 174.700 0.022 0.000 1.085 177 T CA 1.542 63.699 62.100 0.095 0.000 1.125 177 T CB -1.026 67.870 68.868 0.046 0.000 0.874 177 T HN 0.331 nan 8.240 nan 0.000 0.494 178 S N 0.177 115.844 115.700 -0.055 0.000 2.547 178 S HA 0.066 4.529 4.470 -0.012 0.000 0.235 178 S C 0.755 175.011 174.600 -0.574 0.000 0.980 178 S CA 0.440 58.439 58.200 -0.335 0.000 0.941 178 S CB -0.457 62.421 63.200 -0.537 0.000 0.763 178 S HN 0.798 nan 8.310 nan 0.000 0.532 179 W N 0.987 122.245 121.300 -0.070 0.000 2.993 179 W HA 0.121 4.777 4.660 -0.007 0.000 0.290 179 W C 2.438 178.980 176.519 0.038 0.000 1.203 179 W CA 0.451 57.737 57.345 -0.098 0.000 1.582 179 W CB -0.710 28.684 29.460 -0.109 0.000 1.033 179 W HN 0.258 nan 8.180 nan 0.000 0.594 180 T N -1.565 113.107 114.554 0.197 0.000 2.915 180 T HA -0.223 4.120 4.350 -0.012 0.000 0.269 180 T C 1.279 176.039 174.700 0.101 0.000 1.071 180 T CA 1.748 63.948 62.100 0.167 0.000 1.132 180 T CB -0.441 68.496 68.868 0.116 0.000 0.878 180 T HN 0.161 nan 8.240 nan 0.000 0.479 181 D N 0.945 121.369 120.400 0.039 0.000 2.355 181 D HA 0.211 4.844 4.640 -0.012 0.000 0.218 181 D C 1.779 178.079 176.300 -0.000 0.000 1.004 181 D CA 0.740 54.741 54.000 0.002 0.000 0.880 181 D CB -0.781 39.999 40.800 -0.032 0.000 0.911 181 D HN 0.610 nan 8.370 nan 0.000 0.528 182 G N 0.189 109.026 108.800 0.062 0.000 2.225 182 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.254 182 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.254 182 G C 1.078 176.011 174.900 0.054 0.000 0.988 182 G CA 0.484 45.638 45.100 0.089 0.000 0.625 182 G HN 0.417 nan 8.290 nan 0.000 0.527 183 L N 0.436 121.650 121.223 -0.015 0.000 2.027 183 L HA 0.133 4.466 4.340 -0.012 0.000 0.206 183 L C 3.355 180.273 176.870 0.079 0.000 1.074 183 L CA 1.952 56.807 54.840 0.024 0.000 0.745 183 L CB -0.763 41.325 42.059 0.047 0.000 0.898 183 L HN 0.401 nan 8.230 nan 0.000 0.433 184 A N 0.176 122.904 122.820 -0.153 0.000 1.865 184 A HA -0.237 4.076 4.320 -0.012 0.000 0.217 184 A C 2.066 179.666 177.584 0.027 0.000 1.191 184 A CA 1.751 53.562 52.037 -0.377 0.000 0.623 184 A CB -0.960 17.255 19.000 -1.308 0.000 0.826 184 A HN 0.272 nan 8.150 nan 0.000 0.444 185 F N 0.879 121.092 119.950 0.439 0.000 2.091 185 F HA -0.220 4.300 4.527 -0.013 0.000 0.299 185 F C 2.452 178.488 175.800 0.393 0.000 1.103 185 F CA 1.636 59.971 58.000 0.558 0.000 1.228 185 F CB -0.710 38.591 39.000 0.501 0.000 0.984 185 F HN 0.265 nan 8.300 nan 0.000 0.477 186 N N 0.081 119.076 118.700 0.492 0.000 2.149 186 N HA -0.163 4.570 4.740 -0.012 0.000 0.188 186 N C 2.008 177.899 175.510 0.635 0.000 1.019 186 N CA 1.371 54.755 53.050 0.556 0.000 0.857 186 N CB -0.462 38.248 38.487 0.371 0.000 0.997 186 N HN 0.301 nan 8.380 nan 0.000 0.426 187 A N 0.894 123.917 122.820 0.338 0.000 1.930 187 A HA -0.039 4.274 4.320 -0.012 0.000 0.217 187 A C 2.550 180.084 177.584 -0.083 0.000 1.175 187 A CA 0.915 52.766 52.037 -0.310 0.000 0.627 187 A CB -0.661 17.831 19.000 -0.846 0.000 0.815 187 A HN 0.086 nan 8.150 nan 0.000 0.443 188 V N 0.258 120.247 119.914 0.126 0.000 2.332 188 V HA -0.270 3.843 4.120 -0.012 0.000 0.248 188 V C 2.570 178.882 176.094 0.363 0.000 1.055 188 V CA 2.025 64.436 62.300 0.185 0.000 1.038 188 V CB -0.700 31.287 31.823 0.273 0.000 0.651 188 V HN 0.572 nan 8.190 nan 0.000 0.450 189 L N -0.982 120.500 121.223 0.430 0.000 2.027 189 L HA -0.179 4.154 4.340 -0.012 0.000 0.206 189 L C 2.608 179.731 176.870 0.422 0.000 1.074 189 L CA 1.912 57.025 54.840 0.455 0.000 0.745 189 L CB -0.887 41.498 42.059 0.544 0.000 0.898 189 L HN 0.446 nan 8.230 nan 0.000 0.433 190 H N 0.374 119.600 119.070 0.260 0.000 2.387 190 H HA -0.189 4.360 4.556 -0.012 0.000 0.299 190 H C 2.427 177.790 175.328 0.059 0.000 1.090 190 H CA 1.616 57.656 56.048 -0.013 0.000 1.332 190 H CB 0.349 30.058 29.762 -0.089 0.000 1.386 190 H HN 0.090 nan 8.280 nan 0.000 0.516 191 R N 0.399 121.007 120.500 0.181 0.000 2.083 191 R HA -0.159 4.174 4.340 -0.012 0.000 0.237 191 R C 2.044 178.260 176.300 -0.141 0.000 1.137 191 R CA 2.108 58.231 56.100 0.040 0.000 0.951 191 R CB -0.782 29.513 30.300 -0.009 0.000 0.851 191 R HN 0.456 nan 8.270 nan 0.000 0.434 192 H N -1.395 117.688 119.070 0.023 0.000 2.456 192 H HA 0.078 4.627 4.556 -0.011 0.000 0.296 192 H C 0.334 175.639 175.328 -0.038 0.000 1.079 192 H CA 1.638 57.700 56.048 0.024 0.000 1.322 192 H CB 0.136 29.955 29.762 0.095 0.000 1.388 192 H HN -0.031 nan 8.280 nan 0.000 0.538 193 K N -0.286 120.107 120.400 -0.011 0.000 2.865 193 K HA 0.169 4.482 4.320 -0.012 0.000 0.215 193 K C -2.539 173.874 176.600 -0.311 0.000 1.120 193 K CA -1.309 54.914 56.287 -0.107 0.000 1.037 193 K CB 1.084 33.561 32.500 -0.039 0.000 1.233 193 K HN -0.104 nan 8.250 nan 0.000 0.577 194 P HA -0.059 nan 4.420 nan 0.000 0.237 194 P C 0.038 177.098 177.300 -0.400 0.000 1.178 194 P CA 0.708 63.348 63.100 -0.767 0.000 0.766 194 P CB 0.198 31.595 31.700 -0.505 0.000 0.876 195 D N -1.202 119.072 120.400 -0.209 0.000 2.339 195 D HA -0.040 4.593 4.640 -0.012 0.000 0.217 195 D C 1.568 177.837 176.300 -0.052 0.000 1.050 195 D CA -0.059 53.889 54.000 -0.085 0.000 0.856 195 D CB -0.946 39.825 40.800 -0.047 0.000 0.922 195 D HN 0.063 nan 8.370 nan 0.000 0.518 196 L N -0.199 120.956 121.223 -0.113 0.000 2.275 196 L HA 0.153 4.486 4.340 -0.012 0.000 0.215 196 L C -0.225 176.776 176.870 0.218 0.000 1.119 196 L CA 0.983 55.794 54.840 -0.048 0.000 0.790 196 L CB -0.277 41.726 42.059 -0.093 0.000 0.919 196 L HN 0.174 nan 8.230 nan 0.000 0.443 197 F N -4.415 115.661 119.950 0.210 0.000 2.799 197 F HA 0.425 4.944 4.527 -0.012 0.000 0.316 197 F C -0.630 175.352 175.800 0.302 0.000 1.155 197 F CA -1.020 57.134 58.000 0.256 0.000 0.916 197 F CB 0.066 39.275 39.000 0.348 0.000 1.294 197 F HN -0.329 nan 8.300 nan 0.000 0.447 198 S N 2.606 118.572 115.700 0.443 0.000 2.475 198 S HA 0.140 4.603 4.470 -0.012 0.000 0.281 198 S C 0.500 175.259 174.600 0.264 0.000 1.198 198 S CA -0.473 57.892 58.200 0.276 0.000 1.063 198 S CB 0.583 63.886 63.200 0.171 0.000 0.972 198 S HN 0.904 nan 8.310 nan 0.000 0.486 199 W N 4.434 125.700 121.300 -0.056 0.000 2.358 199 W HA -0.176 4.477 4.660 -0.013 0.000 0.303 199 W C 1.288 177.796 176.519 -0.018 0.000 1.208 199 W CA 2.052 59.331 57.345 -0.109 0.000 1.274 199 W CB -0.418 28.937 29.460 -0.175 0.000 1.138 199 W HN 0.984 nan 8.180 nan 0.000 0.515 200 D N 0.485 120.912 120.400 0.045 0.000 2.123 200 D HA -0.280 4.353 4.640 -0.012 0.000 0.196 200 D C 2.278 178.497 176.300 -0.135 0.000 0.992 200 D CA 2.302 56.281 54.000 -0.035 0.000 0.833 200 D CB -0.381 40.447 40.800 0.046 0.000 0.954 200 D HN 0.018 nan 8.370 nan 0.000 0.455 201 K N 0.031 120.371 120.400 -0.100 0.000 2.032 201 K HA -0.148 4.165 4.320 -0.012 0.000 0.209 201 K C 1.970 178.405 176.600 -0.276 0.000 1.048 201 K CA 1.409 57.613 56.287 -0.138 0.000 0.927 201 K CB -0.207 32.248 32.500 -0.075 0.000 0.712 201 K HN 0.103 nan 8.250 nan 0.000 0.441 202 V N 1.095 120.762 119.914 -0.413 0.000 2.427 202 V HA -0.205 3.908 4.120 -0.012 0.000 0.248 202 V C 2.422 178.194 176.094 -0.536 0.000 1.051 202 V CA 1.403 63.352 62.300 -0.584 0.000 1.048 202 V CB -0.088 31.276 31.823 -0.765 0.000 0.666 202 V HN 0.176 nan 8.190 nan 0.000 0.456 203 V N -0.075 119.486 119.914 -0.589 0.000 2.392 203 V HA -0.287 3.826 4.120 -0.012 0.000 0.249 203 V C 2.317 178.269 176.094 -0.236 0.000 1.059 203 V CA 2.004 64.064 62.300 -0.401 0.000 1.051 203 V CB -0.730 30.911 31.823 -0.302 0.000 0.658 203 V HN 0.557 nan 8.190 nan 0.000 0.455 204 K N -0.823 119.456 120.400 -0.202 0.000 2.439 204 K HA 0.052 4.365 4.320 -0.012 0.000 0.197 204 K C 0.835 177.349 176.600 -0.142 0.000 1.041 204 K CA 0.427 56.631 56.287 -0.139 0.000 0.970 204 K CB -0.075 32.362 32.500 -0.106 0.000 0.773 204 K HN 0.425 nan 8.250 nan 0.000 0.479 205 M N 1.008 120.495 119.600 -0.188 0.000 2.198 205 M HA -0.001 4.472 4.480 -0.012 0.000 0.315 205 M C 0.683 176.901 176.300 -0.137 0.000 1.134 205 M CA -0.196 55.004 55.300 -0.167 0.000 1.171 205 M CB 1.054 33.523 32.600 -0.218 0.000 1.413 205 M HN 0.011 nan 8.290 nan 0.000 0.467 206 S N 1.000 116.637 115.700 -0.104 0.000 2.634 206 S HA 0.280 4.743 4.470 -0.012 0.000 0.261 206 S C -2.158 172.389 174.600 -0.089 0.000 1.271 206 S CA -1.193 56.958 58.200 -0.082 0.000 0.985 206 S CB 0.177 63.342 63.200 -0.059 0.000 0.968 206 S HN 0.423 nan 8.310 nan 0.000 0.568 207 P HA -0.075 nan 4.420 nan 0.000 0.215 207 P C 1.533 178.798 177.300 -0.059 0.000 1.153 207 P CA 0.875 63.942 63.100 -0.055 0.000 0.853 207 P CB -0.069 31.616 31.700 -0.024 0.000 0.788 208 I N -0.168 120.374 120.570 -0.048 0.000 2.226 208 I HA -0.214 3.950 4.170 -0.012 0.000 0.245 208 I C 2.093 178.163 176.117 -0.078 0.000 1.100 208 I CA 1.765 63.035 61.300 -0.050 0.000 1.374 208 I CB -1.232 36.751 38.000 -0.029 0.000 1.057 208 I HN 0.117 nan 8.210 nan 0.000 0.413 209 E N 0.456 120.609 120.200 -0.079 0.000 2.038 209 E HA -0.242 4.101 4.350 -0.012 0.000 0.195 209 E C 2.309 178.838 176.600 -0.118 0.000 1.000 209 E CA 1.288 57.635 56.400 -0.088 0.000 0.803 209 E CB -0.162 29.481 29.700 -0.095 0.000 0.750 209 E HN 0.447 nan 8.360 nan 0.000 0.448 210 R N 0.458 120.868 120.500 -0.150 0.000 2.083 210 R HA -0.155 4.178 4.340 -0.012 0.000 0.237 210 R C 2.509 178.700 176.300 -0.182 0.000 1.137 210 R CA 1.222 57.214 56.100 -0.181 0.000 0.951 210 R CB -0.444 29.748 30.300 -0.180 0.000 0.851 210 R HN 0.171 nan 8.270 nan 0.000 0.434 211 L N 0.193 121.268 121.223 -0.247 0.000 2.056 211 L HA -0.174 4.159 4.340 -0.012 0.000 0.207 211 L C 2.576 178.983 176.870 -0.771 0.000 1.078 211 L CA 1.282 55.782 54.840 -0.568 0.000 0.749 211 L CB -0.375 41.409 42.059 -0.459 0.000 0.901 211 L HN 0.146 nan 8.230 nan 0.000 0.433 212 E N -0.378 119.621 120.200 -0.334 0.000 2.077 212 E HA -0.293 4.050 4.350 -0.012 0.000 0.193 212 E C 2.195 178.717 176.600 -0.130 0.000 0.989 212 E CA 1.473 57.772 56.400 -0.168 0.000 0.800 212 E CB -0.250 29.410 29.700 -0.065 0.000 0.746 212 E HN 0.429 nan 8.360 nan 0.000 0.452 213 H N -0.245 118.693 119.070 -0.221 0.000 2.319 213 H HA -0.127 4.422 4.556 -0.011 0.000 0.299 213 H C 1.737 176.953 175.328 -0.187 0.000 1.092 213 H CA 1.991 57.916 56.048 -0.204 0.000 1.302 213 H CB -0.149 29.444 29.762 -0.282 0.000 1.373 213 H HN 0.294 nan 8.280 nan 0.000 0.497 214 A N 0.700 123.403 122.820 -0.195 0.000 1.898 214 A HA -0.114 4.199 4.320 -0.012 0.000 0.216 214 A C 2.193 179.826 177.584 0.082 0.000 1.181 214 A CA 1.261 53.252 52.037 -0.077 0.000 0.620 214 A CB -0.890 18.123 19.000 0.022 0.000 0.819 214 A HN 0.360 nan 8.150 nan 0.000 0.442 215 F N 0.740 120.667 119.950 -0.038 0.000 2.234 215 F HA -0.030 4.492 4.527 -0.008 0.000 0.299 215 F C 2.681 178.476 175.800 -0.008 0.000 1.087 215 F CA 0.792 58.775 58.000 -0.029 0.000 1.340 215 F CB -1.131 37.773 39.000 -0.161 0.000 1.031 215 F HN 0.129 nan 8.300 nan 0.000 0.500 216 S N -0.282 115.478 115.700 0.101 0.000 2.395 216 S HA -0.085 4.378 4.470 -0.012 0.000 0.225 216 S C 2.097 176.717 174.600 0.035 0.000 1.027 216 S CA 0.577 58.801 58.200 0.039 0.000 0.965 216 S CB -0.032 63.157 63.200 -0.018 0.000 0.812 216 S HN 0.188 nan 8.310 nan 0.000 0.482 217 K N 1.922 122.315 120.400 -0.011 0.000 2.057 217 K HA 0.046 4.359 4.320 -0.012 0.000 0.207 217 K C 2.271 179.031 176.600 0.266 0.000 1.049 217 K CA 1.217 57.591 56.287 0.144 0.000 0.931 217 K CB -0.651 31.847 32.500 -0.003 0.000 0.714 217 K HN 0.356 nan 8.250 nan 0.000 0.440 218 A N 1.302 124.254 122.820 0.220 0.000 1.902 218 A HA -0.227 4.086 4.320 -0.012 0.000 0.217 218 A C 2.248 179.922 177.584 0.149 0.000 1.181 218 A CA 1.701 53.869 52.037 0.218 0.000 0.623 218 A CB -0.469 18.680 19.000 0.248 0.000 0.818 218 A HN 0.419 nan 8.150 nan 0.000 0.443 219 Q N -0.408 119.464 119.800 0.120 0.000 2.046 219 Q HA -0.169 4.164 4.340 -0.012 0.000 0.200 219 Q C 2.195 178.189 176.000 -0.010 0.000 0.975 219 Q CA 2.542 58.376 55.803 0.053 0.000 0.836 219 Q CB -0.268 28.495 28.738 0.043 0.000 0.896 219 Q HN 0.772 nan 8.270 nan 0.000 0.428 220 T N -2.460 112.057 114.554 -0.062 0.000 2.942 220 T HA -0.075 4.269 4.350 -0.012 0.000 0.265 220 T C 1.296 175.759 174.700 -0.395 0.000 1.062 220 T CA 0.919 62.858 62.100 -0.268 0.000 1.139 220 T CB -0.338 68.282 68.868 -0.413 0.000 0.883 220 T HN 0.370 nan 8.240 nan 0.000 0.468 221 Y N 0.315 120.643 120.300 0.047 0.000 2.509 221 Y HA 0.519 5.061 4.550 -0.012 0.000 0.270 221 Y C 2.004 177.932 175.900 0.045 0.000 1.103 221 Y CA 0.006 58.139 58.100 0.056 0.000 1.278 221 Y CB 0.319 38.829 38.460 0.084 0.000 1.087 221 Y HN 0.154 nan 8.280 nan 0.000 0.542 222 L N -1.884 119.427 121.223 0.146 0.000 2.920 222 L HA 0.352 4.685 4.340 -0.012 0.000 0.257 222 L C 1.347 178.240 176.870 0.037 0.000 1.150 222 L CA 0.498 55.392 54.840 0.090 0.000 0.959 222 L CB 0.451 42.562 42.059 0.087 0.000 1.321 222 L HN 0.279 nan 8.230 nan 0.000 0.555 223 G N 1.581 110.396 108.800 0.024 0.000 2.179 223 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.257 223 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.257 223 G C 0.217 175.117 174.900 0.001 0.000 1.010 223 G CA -0.087 45.014 45.100 0.002 0.000 0.736 223 G HN 0.178 nan 8.290 nan 0.000 0.513 224 I N 1.197 121.774 120.570 0.013 0.000 2.371 224 I HA 0.219 4.382 4.170 -0.012 0.000 0.290 224 I C 1.009 177.145 176.117 0.031 0.000 1.028 224 I CA -0.959 60.338 61.300 -0.005 0.000 1.345 224 I CB 0.937 38.907 38.000 -0.048 0.000 1.407 224 I HN 0.561 nan 8.210 nan 0.000 0.501 225 E N 7.183 127.393 120.200 0.017 0.000 2.413 225 E HA -0.002 4.341 4.350 -0.012 0.000 0.263 225 E C -0.602 176.031 176.600 0.055 0.000 1.015 225 E CA -0.283 56.130 56.400 0.021 0.000 0.916 225 E CB 0.582 30.282 29.700 -0.001 0.000 0.947 225 E HN 0.373 nan 8.360 nan 0.000 0.440 226 K N 4.303 124.704 120.400 0.002 0.000 2.294 226 K HA 0.049 4.362 4.320 -0.012 0.000 0.288 226 K C 0.427 176.911 176.600 -0.193 0.000 1.072 226 K CA -0.177 56.044 56.287 -0.111 0.000 0.960 226 K CB 0.460 32.899 32.500 -0.102 0.000 1.043 226 K HN 0.539 nan 8.250 nan 0.000 0.455 227 L N 4.369 125.436 121.223 -0.261 0.000 2.375 227 L HA 0.153 4.486 4.340 -0.012 0.000 0.215 227 L C -0.224 176.429 176.870 -0.361 0.000 1.108 227 L CA 0.894 55.604 54.840 -0.217 0.000 0.830 227 L CB 0.389 42.417 42.059 -0.052 0.000 0.959 227 L HN 0.421 nan 8.230 nan 0.000 0.457 228 L N -0.063 120.731 121.223 -0.716 0.000 2.334 228 L HA 0.422 4.755 4.340 -0.012 0.000 0.273 228 L C -0.908 175.722 176.870 -0.401 0.000 1.013 228 L CA -0.918 53.564 54.840 -0.596 0.000 0.816 228 L CB 1.407 42.941 42.059 -0.875 0.000 1.278 228 L HN -0.112 nan 8.230 nan 0.000 0.431 229 D N 2.110 122.432 120.400 -0.129 0.000 2.177 229 D HA 0.279 4.912 4.640 -0.012 0.000 0.247 229 D C -1.936 174.445 176.300 0.136 0.000 1.063 229 D CA -2.178 51.826 54.000 0.008 0.000 0.867 229 D CB 2.264 43.060 40.800 -0.006 0.000 1.168 229 D HN 0.110 nan 8.370 nan 0.000 0.445 230 P HA -0.172 nan 4.420 nan 0.000 0.217 230 P C 1.004 178.362 177.300 0.096 0.000 1.151 230 P CA 1.117 64.307 63.100 0.150 0.000 0.849 230 P CB 0.283 32.009 31.700 0.043 0.000 0.787 231 E N -0.510 119.729 120.200 0.065 0.000 2.152 231 E HA -0.180 4.163 4.350 -0.012 0.000 0.192 231 E C 1.113 177.747 176.600 0.056 0.000 0.983 231 E CA 0.878 57.307 56.400 0.049 0.000 0.818 231 E CB -0.312 29.406 29.700 0.031 0.000 0.758 231 E HN 0.172 nan 8.360 nan 0.000 0.467 232 D N -0.134 120.300 120.400 0.058 0.000 2.309 232 D HA -0.105 4.528 4.640 -0.012 0.000 0.212 232 D C 1.725 178.080 176.300 0.090 0.000 0.968 232 D CA 0.563 54.597 54.000 0.056 0.000 0.882 232 D CB 0.350 41.169 40.800 0.032 0.000 0.918 232 D HN 0.136 nan 8.370 nan 0.000 0.503 233 V N 0.222 120.213 119.914 0.127 0.000 2.788 233 V HA 0.120 4.233 4.120 -0.012 0.000 0.241 233 V C 2.244 178.427 176.094 0.149 0.000 1.083 233 V CA 1.120 63.531 62.300 0.184 0.000 1.103 233 V CB -0.086 31.912 31.823 0.290 0.000 0.800 233 V HN 0.129 nan 8.190 nan 0.000 0.476 234 A N 0.490 123.374 122.820 0.108 0.000 1.975 234 A HA 0.023 4.336 4.320 -0.012 0.000 0.215 234 A C 2.099 179.717 177.584 0.056 0.000 1.170 234 A CA 1.671 53.753 52.037 0.076 0.000 0.656 234 A CB -0.190 18.836 19.000 0.044 0.000 0.821 234 A HN 0.614 nan 8.150 nan 0.000 0.449 235 V N -2.259 117.686 119.914 0.052 0.000 3.621 235 V HA 0.324 4.438 4.120 -0.012 0.000 0.263 235 V C 0.516 176.635 176.094 0.041 0.000 1.272 235 V CA 0.372 62.695 62.300 0.038 0.000 1.080 235 V CB -0.789 31.051 31.823 0.028 0.000 0.816 235 V HN 0.635 nan 8.190 nan 0.000 0.451 236 R N -0.182 120.350 120.500 0.053 0.000 2.867 236 R HA 0.683 5.016 4.340 -0.012 0.000 0.268 236 R C -0.949 175.393 176.300 0.069 0.000 1.014 236 R CA -1.117 55.014 56.100 0.052 0.000 0.946 236 R CB 1.525 31.851 30.300 0.043 0.000 1.208 236 R HN 0.079 nan 8.270 nan 0.000 0.477 237 L N 2.442 123.703 121.223 0.064 0.000 2.615 237 L HA 0.199 4.532 4.340 -0.012 0.000 0.271 237 L C -2.277 174.648 176.870 0.093 0.000 1.183 237 L CA -1.173 53.715 54.840 0.079 0.000 0.933 237 L CB -0.291 41.807 42.059 0.065 0.000 1.199 237 L HN 0.540 nan 8.230 nan 0.000 0.487 238 P HA 0.009 nan 4.420 nan 0.000 0.267 238 P C -1.197 176.168 177.300 0.110 0.000 1.200 238 P CA -0.091 63.091 63.100 0.137 0.000 0.772 238 P CB 0.359 32.183 31.700 0.207 0.000 0.855 239 D N 1.500 121.949 120.400 0.082 0.000 2.339 239 D HA 0.006 4.639 4.640 -0.012 0.000 0.256 239 D C 1.270 177.606 176.300 0.061 0.000 1.214 239 D CA -0.022 54.013 54.000 0.058 0.000 0.877 239 D CB 0.527 41.346 40.800 0.032 0.000 1.111 239 D HN 0.201 nan 8.370 nan 0.000 0.478 240 K N 3.850 124.291 120.400 0.067 0.000 2.032 240 K HA -0.225 4.088 4.320 -0.012 0.000 0.209 240 K C 1.619 178.213 176.600 -0.010 0.000 1.048 240 K CA 1.051 57.378 56.287 0.067 0.000 0.927 240 K CB 0.126 32.671 32.500 0.075 0.000 0.712 240 K HN 0.313 nan 8.250 nan 0.000 0.441 241 K N 0.315 120.701 120.400 -0.024 0.000 2.044 241 K HA -0.141 4.172 4.320 -0.012 0.000 0.210 241 K C 2.221 178.791 176.600 -0.049 0.000 1.049 241 K CA 2.006 58.261 56.287 -0.054 0.000 0.927 241 K CB -0.182 32.297 32.500 -0.035 0.000 0.713 241 K HN 0.162 nan 8.250 nan 0.000 0.443 242 S N 1.139 116.825 115.700 -0.023 0.000 2.368 242 S HA -0.108 4.355 4.470 -0.012 0.000 0.225 242 S C 1.978 176.579 174.600 0.000 0.000 1.030 242 S CA 0.950 59.138 58.200 -0.020 0.000 0.999 242 S CB -0.160 63.027 63.200 -0.022 0.000 0.844 242 S HN 0.206 nan 8.310 nan 0.000 0.459 243 I N 1.590 122.169 120.570 0.015 0.000 2.163 243 I HA -0.177 3.986 4.170 -0.012 0.000 0.243 243 I C 2.196 178.304 176.117 -0.014 0.000 1.085 243 I CA 1.479 62.794 61.300 0.025 0.000 1.347 243 I CB -1.067 36.908 38.000 -0.041 0.000 1.044 243 I HN 0.286 nan 8.210 nan 0.000 0.408 244 I N 0.046 120.548 120.570 -0.113 0.000 2.226 244 I HA -0.334 3.829 4.170 -0.012 0.000 0.245 244 I C 2.744 178.800 176.117 -0.103 0.000 1.100 244 I CA 1.335 62.503 61.300 -0.220 0.000 1.374 244 I CB -0.206 37.555 38.000 -0.398 0.000 1.057 244 I HN 0.233 nan 8.210 nan 0.000 0.413 245 M N -0.473 119.091 119.600 -0.060 0.000 2.132 245 M HA -0.280 4.193 4.480 -0.012 0.000 0.263 245 M C 2.452 178.766 176.300 0.022 0.000 1.065 245 M CA 1.916 57.198 55.300 -0.031 0.000 1.122 245 M CB -0.235 32.350 32.600 -0.025 0.000 1.365 245 M HN 0.203 nan 8.290 nan 0.000 0.411 246 Y N 0.987 121.242 120.300 -0.076 0.000 2.181 246 Y HA -0.203 4.339 4.550 -0.014 0.000 0.288 246 Y C 1.853 177.776 175.900 0.039 0.000 1.146 246 Y CA 1.810 59.871 58.100 -0.065 0.000 1.164 246 Y CB -0.361 38.010 38.460 -0.148 0.000 0.982 246 Y HN 0.185 nan 8.280 nan 0.000 0.515 247 L N -1.049 120.256 121.223 0.135 0.000 2.131 247 L HA -0.249 4.084 4.340 -0.012 0.000 0.210 247 L C 2.247 179.168 176.870 0.085 0.000 1.092 247 L CA 1.784 56.728 54.840 0.173 0.000 0.759 247 L CB -0.805 41.370 42.059 0.193 0.000 0.903 247 L HN 0.201 nan 8.230 nan 0.000 0.435 248 T N -0.987 113.562 114.554 -0.008 0.000 2.788 248 T HA -0.172 4.171 4.350 -0.012 0.000 0.268 248 T C 2.093 176.777 174.700 -0.026 0.000 1.044 248 T CA 1.616 63.697 62.100 -0.030 0.000 1.139 248 T CB -0.195 68.636 68.868 -0.062 0.000 0.867 248 T HN 0.552 nan 8.240 nan 0.000 0.454 249 S N 1.443 117.086 115.700 -0.096 0.000 2.406 249 S HA 0.072 4.535 4.470 -0.012 0.000 0.228 249 S C 2.083 176.597 174.600 -0.143 0.000 1.020 249 S CA 0.475 58.593 58.200 -0.136 0.000 0.965 249 S CB -0.679 62.415 63.200 -0.178 0.000 0.798 249 S HN 0.436 nan 8.310 nan 0.000 0.488 250 L N -0.393 120.751 121.223 -0.132 0.000 2.056 250 L HA 0.051 4.384 4.340 -0.012 0.000 0.207 250 L C 2.504 179.378 176.870 0.008 0.000 1.078 250 L CA 1.611 56.449 54.840 -0.003 0.000 0.749 250 L CB -0.638 41.535 42.059 0.189 0.000 0.901 250 L HN 0.328 nan 8.230 nan 0.000 0.433 251 F N 1.185 120.957 119.950 -0.296 0.000 2.171 251 F HA -0.208 4.311 4.527 -0.014 0.000 0.300 251 F C 2.380 177.926 175.800 -0.424 0.000 1.090 251 F CA 1.644 59.190 58.000 -0.757 0.000 1.293 251 F CB -0.083 38.376 39.000 -0.903 0.000 1.013 251 F HN 0.039 nan 8.300 nan 0.000 0.486 252 E N -0.416 119.637 120.200 -0.244 0.000 2.152 252 E HA -0.137 4.206 4.350 -0.012 0.000 0.192 252 E C 2.207 178.666 176.600 -0.235 0.000 0.983 252 E CA 1.506 57.748 56.400 -0.263 0.000 0.818 252 E CB -0.092 29.539 29.700 -0.115 0.000 0.758 252 E HN 0.460 nan 8.360 nan 0.000 0.467 253 V N -1.380 118.431 119.914 -0.171 0.000 3.471 253 V HA 0.095 4.208 4.120 -0.012 0.000 0.258 253 V C 0.825 176.851 176.094 -0.112 0.000 1.192 253 V CA -0.036 62.194 62.300 -0.116 0.000 1.116 253 V CB -0.017 31.762 31.823 -0.072 0.000 0.792 253 V HN -0.033 nan 8.190 nan 0.000 0.459 254 L N 0.000 121.133 121.223 -0.150 0.000 2.949 254 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 254 L CA 0.000 54.747 54.840 -0.154 0.000 0.813 254 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502