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 2uzp_1_C DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXHTERRG RLQLEIRAPT ADEIHVTVGE ARNLIPMDPN GLSDPYVKLK DATA SEQUENCE LIPDPRNLTK QKTRTVKATL NPVWNETFVF NLKPGDVERR LSVEVWDWDR DATA SEQUENCE TSRNDFMGAM SFGVSELLKA PVDGWYKLLN QEEGEYYNVP VADA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.143 176.300 -0.262 0.000 1.140 0 M CA 0.000 55.145 55.300 -0.257 0.000 0.988 0 M CB 0.000 32.360 32.600 -0.400 0.000 1.302 155 T N 2.325 116.945 114.554 0.109 0.000 2.784 155 T HA 0.126 4.476 4.350 -0.000 0.000 0.291 155 T C 0.405 175.133 174.700 0.046 0.000 0.942 155 T CA 0.108 62.244 62.100 0.060 0.000 1.161 155 T CB 0.591 69.480 68.868 0.035 0.000 0.885 155 T HN 0.273 nan 8.240 nan 0.000 0.534 156 E N 2.805 123.031 120.200 0.043 0.000 2.152 156 E HA 0.204 4.553 4.350 -0.000 0.000 0.285 156 E C 0.864 177.481 176.600 0.027 0.000 1.043 156 E CA -0.382 56.043 56.400 0.042 0.000 0.839 156 E CB 0.998 30.725 29.700 0.045 0.000 1.069 156 E HN 0.517 nan 8.360 nan 0.000 0.399 157 R N 2.289 122.805 120.500 0.027 0.000 2.404 157 R HA 0.200 4.540 4.340 -0.000 0.000 0.237 157 R C 0.951 177.261 176.300 0.016 0.000 0.907 157 R CA 0.071 56.182 56.100 0.018 0.000 1.063 157 R CB 0.627 30.936 30.300 0.015 0.000 1.134 157 R HN 0.213 nan 8.270 nan 0.000 0.529 158 R N 0.301 120.814 120.500 0.022 0.000 2.549 158 R HA 0.224 4.564 4.340 -0.000 0.000 0.344 158 R C 0.069 176.382 176.300 0.022 0.000 0.979 158 R CA 0.319 56.424 56.100 0.008 0.000 1.140 158 R CB 1.843 32.141 30.300 -0.003 0.000 1.377 158 R HN 0.241 nan 8.270 nan 0.000 0.541 159 G N 2.224 111.050 108.800 0.043 0.000 2.728 159 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.294 159 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.294 159 G C -1.055 173.920 174.900 0.126 0.000 1.342 159 G CA -0.612 44.532 45.100 0.074 0.000 0.866 159 G HN 0.338 nan 8.290 nan 0.000 0.534 160 R N -1.547 119.072 120.500 0.199 0.000 2.725 160 R HA 0.829 5.169 4.340 -0.000 0.000 0.277 160 R C -1.303 175.286 176.300 0.482 0.000 0.987 160 R CA -1.129 55.169 56.100 0.329 0.000 0.901 160 R CB 2.098 32.594 30.300 0.327 0.000 1.207 160 R HN 1.167 nan 8.270 nan 0.000 0.463 161 L N 1.165 122.661 121.223 0.454 0.000 2.362 161 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 161 L C -0.968 175.952 176.870 0.082 0.000 0.998 161 L CA -0.491 54.526 54.840 0.296 0.000 0.820 161 L CB 2.153 44.348 42.059 0.226 0.000 1.270 161 L HN 0.671 nan 8.230 nan 0.000 0.415 162 Q N 5.004 124.550 119.800 -0.424 0.000 2.278 162 Q HA 0.568 4.908 4.340 -0.000 0.000 0.257 162 Q C -1.793 174.049 176.000 -0.264 0.000 0.928 162 Q CA -0.250 55.078 55.803 -0.791 0.000 0.932 162 Q CB 1.211 29.034 28.738 -1.526 0.000 1.221 162 Q HN 0.780 nan 8.270 nan 0.000 0.434 163 L N 2.290 123.430 121.223 -0.138 0.000 2.424 163 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 163 L C -0.611 176.210 176.870 -0.082 0.000 0.995 163 L CA -0.685 54.101 54.840 -0.091 0.000 0.821 163 L CB 2.602 44.578 42.059 -0.138 0.000 1.383 163 L HN 0.571 nan 8.230 nan 0.000 0.410 164 E N 2.419 122.569 120.200 -0.083 0.000 2.246 164 E HA 0.654 5.004 4.350 -0.000 0.000 0.266 164 E C -1.740 174.800 176.600 -0.100 0.000 0.880 164 E CA -0.517 55.841 56.400 -0.070 0.000 0.762 164 E CB 2.088 31.772 29.700 -0.027 0.000 1.180 164 E HN 0.476 nan 8.360 nan 0.000 0.416 165 I N 4.303 124.784 120.570 -0.148 0.000 2.499 165 I HA 0.506 4.676 4.170 -0.000 0.000 0.288 165 I C -0.314 175.745 176.117 -0.097 0.000 1.048 165 I CA -0.758 60.447 61.300 -0.158 0.000 1.062 165 I CB 1.751 39.542 38.000 -0.348 0.000 1.238 165 I HN 0.364 nan 8.210 nan 0.000 0.426 166 R N 4.210 124.688 120.500 -0.037 0.000 2.837 166 R HA 0.835 5.175 4.340 -0.000 0.000 0.271 166 R C -0.988 175.295 176.300 -0.029 0.000 0.993 166 R CA -1.153 54.922 56.100 -0.041 0.000 0.931 166 R CB 2.493 32.760 30.300 -0.055 0.000 1.206 166 R HN 0.669 nan 8.270 nan 0.000 0.474 167 A N 2.605 125.400 122.820 -0.043 0.000 2.664 167 A HA 0.355 4.675 4.320 -0.000 0.000 0.338 167 A C -1.756 175.791 177.584 -0.063 0.000 1.280 167 A CA -1.344 50.675 52.037 -0.029 0.000 0.809 167 A CB 0.424 19.416 19.000 -0.012 0.000 1.114 167 A HN 0.501 nan 8.150 nan 0.000 0.479 168 P HA -0.053 nan 4.420 nan 0.000 0.219 168 P C 0.832 178.094 177.300 -0.064 0.000 1.150 168 P CA 1.767 64.787 63.100 -0.133 0.000 0.814 168 P CB 0.090 31.637 31.700 -0.256 0.000 0.787 169 T N -5.053 109.481 114.554 -0.032 0.000 2.858 169 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 169 T C 0.986 175.690 174.700 0.006 0.000 1.052 169 T CA -0.200 61.896 62.100 -0.006 0.000 1.009 169 T CB 1.400 70.272 68.868 0.008 0.000 1.241 169 T HN -0.088 nan 8.240 nan 0.000 0.542 170 A N -0.451 122.375 122.820 0.009 0.000 2.206 170 A HA 0.222 4.542 4.320 -0.000 0.000 0.211 170 A C 1.380 178.977 177.584 0.023 0.000 1.158 170 A CA 0.868 52.913 52.037 0.013 0.000 0.761 170 A CB -0.647 18.358 19.000 0.009 0.000 0.801 170 A HN 0.818 nan 8.150 nan 0.000 0.473 171 D N -1.347 119.072 120.400 0.032 0.000 2.479 171 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 171 D C -0.245 176.096 176.300 0.069 0.000 1.177 171 D CA -0.160 53.866 54.000 0.043 0.000 0.830 171 D CB 0.659 41.481 40.800 0.035 0.000 1.014 171 D HN 0.672 nan 8.370 nan 0.000 0.503 172 E N 0.307 120.557 120.200 0.084 0.000 2.291 172 E HA 0.472 4.822 4.350 -0.000 0.000 0.276 172 E C -1.577 175.126 176.600 0.172 0.000 0.896 172 E CA -0.470 56.017 56.400 0.145 0.000 0.774 172 E CB 1.825 31.623 29.700 0.164 0.000 1.227 172 E HN 0.168 nan 8.360 nan 0.000 0.413 173 I N 3.707 124.415 120.570 0.231 0.000 2.436 173 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 173 I C -0.516 175.814 176.117 0.356 0.000 1.010 173 I CA -0.672 60.759 61.300 0.218 0.000 1.098 173 I CB 1.544 39.596 38.000 0.088 0.000 1.266 173 I HN 0.460 nan 8.210 nan 0.000 0.434 174 H N 5.566 124.685 119.070 0.082 0.000 2.541 174 H HA 0.429 4.985 4.556 -0.000 0.000 0.316 174 H C -0.941 174.436 175.328 0.081 0.000 1.043 174 H CA -0.812 55.295 56.048 0.098 0.000 1.232 174 H CB 2.134 31.924 29.762 0.046 0.000 1.406 174 H HN 0.206 nan 8.280 nan 0.000 0.469 175 V N 4.194 124.250 119.914 0.238 0.000 2.384 175 V HA 0.132 4.252 4.120 -0.000 0.000 0.287 175 V C 0.320 176.541 176.094 0.213 0.000 1.020 175 V CA -0.560 61.838 62.300 0.163 0.000 0.850 175 V CB 1.571 33.492 31.823 0.163 0.000 0.987 175 V HN 0.783 nan 8.190 nan 0.000 0.436 176 T N 4.684 119.307 114.554 0.115 0.000 2.770 176 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 176 T C -0.091 174.667 174.700 0.097 0.000 0.997 176 T CA -0.269 61.899 62.100 0.114 0.000 0.949 176 T CB 1.205 70.109 68.868 0.060 0.000 0.941 176 T HN 0.343 nan 8.240 nan 0.000 0.457 177 V N 4.375 124.391 119.914 0.170 0.000 2.389 177 V HA 0.375 4.495 4.120 -0.000 0.000 0.264 177 V C 1.338 177.554 176.094 0.203 0.000 1.049 177 V CA 0.057 62.433 62.300 0.126 0.000 0.932 177 V CB 0.829 32.682 31.823 0.049 0.000 1.011 177 V HN 1.062 nan 8.190 nan 0.000 0.475 178 G N 4.961 113.847 108.800 0.143 0.000 2.658 178 G HA2 0.239 4.199 3.960 -0.000 0.000 0.217 178 G HA3 0.239 4.199 3.960 -0.000 0.000 0.217 178 G C 0.219 175.267 174.900 0.247 0.000 1.319 178 G CA 0.615 45.785 45.100 0.116 0.000 0.885 178 G HN 0.761 nan 8.290 nan 0.000 0.553 179 E N -2.072 118.229 120.200 0.169 0.000 2.437 179 E HA 0.650 5.000 4.350 -0.000 0.000 0.280 179 E C -1.366 175.360 176.600 0.209 0.000 1.044 179 E CA -1.003 55.486 56.400 0.148 0.000 0.826 179 E CB 1.451 31.190 29.700 0.066 0.000 1.358 179 E HN 0.535 nan 8.360 nan 0.000 0.459 180 A N 0.949 123.879 122.820 0.182 0.000 2.413 180 A HA 0.836 5.156 4.320 -0.000 0.000 0.307 180 A C -0.940 176.802 177.584 0.263 0.000 1.087 180 A CA -0.909 51.317 52.037 0.314 0.000 0.750 180 A CB 1.496 20.690 19.000 0.324 0.000 1.296 180 A HN 0.450 nan 8.150 nan 0.000 0.423 181 R N 1.240 121.920 120.500 0.301 0.000 2.750 181 R HA 0.454 4.794 4.340 -0.000 0.000 0.281 181 R C -0.841 175.511 176.300 0.088 0.000 0.972 181 R CA -0.762 55.423 56.100 0.141 0.000 0.912 181 R CB 1.201 31.529 30.300 0.046 0.000 1.187 181 R HN 0.862 nan 8.270 nan 0.000 0.464 182 N N 0.440 119.163 118.700 0.039 0.000 2.754 182 N HA -0.186 4.553 4.740 -0.000 0.000 0.248 182 N C -0.231 175.298 175.510 0.031 0.000 1.093 182 N CA 0.615 53.678 53.050 0.022 0.000 0.699 182 N CB -1.549 36.943 38.487 0.008 0.000 1.016 182 N HN 0.495 nan 8.380 nan 0.000 0.552 183 L N 0.225 121.471 121.223 0.038 0.000 2.476 183 L HA 0.204 4.544 4.340 -0.000 0.000 0.264 183 L C 1.254 178.131 176.870 0.012 0.000 1.224 183 L CA -0.181 54.676 54.840 0.028 0.000 0.821 183 L CB 0.272 42.354 42.059 0.039 0.000 1.101 183 L HN 0.026 nan 8.230 nan 0.000 0.488 184 I N 2.421 122.989 120.570 -0.004 0.000 2.395 184 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 184 I C -1.973 174.145 176.117 0.002 0.000 1.023 184 I CA -2.478 58.819 61.300 -0.005 0.000 1.350 184 I CB 0.737 38.727 38.000 -0.016 0.000 1.409 184 I HN 0.251 nan 8.210 nan 0.000 0.507 185 P HA 0.126 nan 4.420 nan 0.000 0.267 185 P C -0.015 177.296 177.300 0.017 0.000 1.205 185 P CA -0.023 63.088 63.100 0.018 0.000 0.765 185 P CB 0.661 32.371 31.700 0.018 0.000 0.828 186 M N 0.723 120.339 119.600 0.027 0.000 2.410 186 M HA 0.241 4.721 4.480 -0.000 0.000 0.376 186 M C -0.543 175.779 176.300 0.035 0.000 1.051 186 M CA 0.074 55.391 55.300 0.028 0.000 0.949 186 M CB 0.261 32.877 32.600 0.026 0.000 1.577 186 M HN 0.226 nan 8.290 nan 0.000 0.560 187 D N -0.076 120.347 120.400 0.037 0.000 2.477 187 D HA 0.440 5.080 4.640 -0.000 0.000 0.234 187 D C -1.828 174.489 176.300 0.028 0.000 1.048 187 D CA -1.235 52.786 54.000 0.035 0.000 0.959 187 D CB 1.959 42.789 40.800 0.051 0.000 1.408 187 D HN -0.176 nan 8.370 nan 0.000 0.496 188 P HA -0.095 nan 4.420 nan 0.000 0.219 188 P C 0.739 178.053 177.300 0.023 0.000 1.146 188 P CA 0.928 64.041 63.100 0.020 0.000 0.808 188 P CB 0.158 31.868 31.700 0.017 0.000 0.779 189 N N -0.629 118.089 118.700 0.030 0.000 2.521 189 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 189 N C 1.215 176.742 175.510 0.028 0.000 1.146 189 N CA 0.916 53.984 53.050 0.030 0.000 0.893 189 N CB -1.247 37.263 38.487 0.038 0.000 0.975 189 N HN 0.160 nan 8.380 nan 0.000 0.451 190 G N -0.539 108.277 108.800 0.027 0.000 2.153 190 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 190 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 190 G C -0.265 174.652 174.900 0.028 0.000 0.994 190 G CA 0.799 45.913 45.100 0.024 0.000 0.698 190 G HN 0.399 nan 8.290 nan 0.000 0.521 191 L N -1.268 119.978 121.223 0.039 0.000 2.242 191 L HA 0.929 5.269 4.340 -0.000 0.000 0.261 191 L C 0.548 177.455 176.870 0.062 0.000 1.052 191 L CA -1.030 53.838 54.840 0.046 0.000 0.972 191 L CB 1.892 43.982 42.059 0.051 0.000 1.562 191 L HN 0.125 nan 8.230 nan 0.000 0.509 192 S N -1.669 114.080 115.700 0.082 0.000 2.705 192 S HA 0.407 4.877 4.470 -0.000 0.000 0.280 192 S C -1.831 172.870 174.600 0.168 0.000 1.174 192 S CA -0.688 57.582 58.200 0.117 0.000 0.823 192 S CB 2.003 65.260 63.200 0.095 0.000 1.162 192 S HN 0.534 nan 8.310 nan 0.000 0.487 193 D N 2.195 122.748 120.400 0.254 0.000 2.502 193 D HA 0.292 4.932 4.640 -0.000 0.000 0.301 193 D C -2.828 173.721 176.300 0.416 0.000 1.202 193 D CA -1.101 53.100 54.000 0.335 0.000 0.878 193 D CB 1.212 42.314 40.800 0.502 0.000 1.062 193 D HN 0.097 nan 8.370 nan 0.000 0.499 194 P HA 0.160 nan 4.420 nan 0.000 0.275 194 P C -0.867 176.853 177.300 0.700 0.000 1.227 194 P CA -0.109 63.257 63.100 0.444 0.000 0.781 194 P CB 0.331 32.273 31.700 0.404 0.000 0.906 195 Y N -0.356 120.212 120.300 0.448 0.000 2.609 195 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 195 Y C -1.475 174.419 175.900 -0.011 0.000 1.058 195 Y CA -1.634 56.621 58.100 0.258 0.000 1.055 195 Y CB 0.793 39.361 38.460 0.179 0.000 1.292 195 Y HN 0.016 nan 8.280 nan 0.000 0.476 196 V N 2.398 122.133 119.914 -0.298 0.000 2.459 196 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 196 V C -0.548 175.465 176.094 -0.136 0.000 1.029 196 V CA -1.030 61.053 62.300 -0.362 0.000 0.874 196 V CB 1.460 32.885 31.823 -0.663 0.000 0.985 196 V HN 0.763 nan 8.190 nan 0.000 0.438 197 K N 5.254 125.632 120.400 -0.036 0.000 2.235 197 K HA 0.670 4.990 4.320 -0.000 0.000 0.266 197 K C -1.483 175.087 176.600 -0.049 0.000 0.980 197 K CA -0.559 55.732 56.287 0.006 0.000 0.849 197 K CB 1.125 33.680 32.500 0.093 0.000 1.098 197 K HN 0.614 nan 8.250 nan 0.000 0.445 198 L N 5.266 126.428 121.223 -0.102 0.000 2.322 198 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 198 L C -0.471 176.453 176.870 0.089 0.000 1.014 198 L CA -0.763 54.049 54.840 -0.046 0.000 0.815 198 L CB 1.653 43.673 42.059 -0.065 0.000 1.247 198 L HN 0.713 nan 8.230 nan 0.000 0.421 199 K N 2.937 123.355 120.400 0.031 0.000 2.579 199 K HA 0.585 4.905 4.320 -0.000 0.000 0.284 199 K C -1.708 174.853 176.600 -0.066 0.000 0.990 199 K CA -0.994 55.342 56.287 0.081 0.000 0.880 199 K CB 1.852 34.391 32.500 0.064 0.000 1.488 199 K HN 0.386 nan 8.250 nan 0.000 0.425 200 L N 3.074 124.282 121.223 -0.025 0.000 2.276 200 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 200 L C 0.117 176.959 176.870 -0.047 0.000 1.061 200 L CA -0.950 53.840 54.840 -0.084 0.000 0.807 200 L CB 0.616 42.648 42.059 -0.045 0.000 1.177 200 L HN 0.595 nan 8.230 nan 0.000 0.429 201 I N 1.703 122.227 120.570 -0.076 0.000 2.562 201 I HA 0.635 4.805 4.170 -0.000 0.000 0.301 201 I C -2.477 173.591 176.117 -0.082 0.000 1.003 201 I CA -2.606 58.650 61.300 -0.074 0.000 1.127 201 I CB 1.977 39.918 38.000 -0.098 0.000 1.304 201 I HN 0.291 nan 8.210 nan 0.000 0.446 202 P HA 0.121 nan 4.420 nan 0.000 0.275 202 P C -1.121 176.163 177.300 -0.027 0.000 1.227 202 P CA 0.145 63.215 63.100 -0.050 0.000 0.781 202 P CB 0.940 32.615 31.700 -0.042 0.000 0.906 203 D N 3.553 123.942 120.400 -0.018 0.000 2.441 203 D HA 0.180 4.820 4.640 -0.000 0.000 0.287 203 D C -1.393 174.905 176.300 -0.004 0.000 1.198 203 D CA -2.167 51.831 54.000 -0.004 0.000 0.894 203 D CB 0.532 41.335 40.800 0.006 0.000 1.070 203 D HN 0.139 nan 8.370 nan 0.000 0.499 204 P HA -0.111 nan 4.420 nan 0.000 0.219 204 P C 1.331 178.630 177.300 -0.002 0.000 1.150 204 P CA 0.810 63.908 63.100 -0.004 0.000 0.814 204 P CB 0.273 31.971 31.700 -0.004 0.000 0.787 205 R N 0.098 120.597 120.500 -0.000 0.000 2.307 205 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 205 R C 0.914 177.214 176.300 -0.000 0.000 1.000 205 R CA 0.849 56.949 56.100 -0.000 0.000 1.023 205 R CB -1.901 28.400 30.300 0.001 0.000 0.908 205 R HN 0.357 nan 8.270 nan 0.000 0.473 206 N N -0.887 117.813 118.700 0.001 0.000 2.714 206 N HA -0.153 4.587 4.740 -0.000 0.000 0.253 206 N C 0.250 175.761 175.510 0.002 0.000 1.024 206 N CA 0.855 53.906 53.050 0.001 0.000 0.726 206 N CB -1.356 37.128 38.487 -0.005 0.000 0.908 206 N HN 0.527 nan 8.380 nan 0.000 0.542 207 L N -1.559 119.670 121.223 0.009 0.000 2.609 207 L HA 0.138 4.478 4.340 -0.000 0.000 0.230 207 L C 2.135 179.014 176.870 0.015 0.000 1.087 207 L CA 0.992 55.836 54.840 0.007 0.000 0.874 207 L CB 0.147 42.212 42.059 0.008 0.000 1.114 207 L HN 0.501 nan 8.230 nan 0.000 0.488 208 T N -3.273 111.308 114.554 0.045 0.000 3.086 208 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 208 T C 0.773 175.535 174.700 0.104 0.000 1.074 208 T CA -0.301 61.859 62.100 0.099 0.000 0.988 208 T CB 0.013 68.998 68.868 0.195 0.000 0.988 208 T HN 0.003 nan 8.240 nan 0.000 0.530 209 K N 2.032 122.459 120.400 0.045 0.000 2.447 209 K HA 0.112 4.432 4.320 -0.000 0.000 0.281 209 K C -0.353 176.234 176.600 -0.022 0.000 1.031 209 K CA 0.251 56.554 56.287 0.026 0.000 1.019 209 K CB 0.277 32.776 32.500 -0.002 0.000 0.918 209 K HN 0.441 nan 8.250 nan 0.000 0.476 210 Q N 3.361 123.136 119.800 -0.041 0.000 2.423 210 Q HA 0.378 4.718 4.340 -0.000 0.000 0.278 210 Q C -1.346 174.538 176.000 -0.193 0.000 1.097 210 Q CA -1.135 54.600 55.803 -0.114 0.000 0.809 210 Q CB 2.516 31.141 28.738 -0.189 0.000 1.391 210 Q HN 0.637 nan 8.270 nan 0.000 0.428 211 K N -1.083 119.249 120.400 -0.113 0.000 2.508 211 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 211 K C -0.538 176.112 176.600 0.083 0.000 0.949 211 K CA -0.779 55.451 56.287 -0.095 0.000 0.834 211 K CB 1.726 34.247 32.500 0.034 0.000 1.365 211 K HN 0.633 nan 8.250 nan 0.000 0.437 212 T N -0.655 113.933 114.554 0.056 0.000 2.788 212 T HA 0.243 4.593 4.350 -0.000 0.000 0.287 212 T C 0.335 175.127 174.700 0.154 0.000 1.007 212 T CA -0.687 61.526 62.100 0.187 0.000 1.005 212 T CB 0.448 69.192 68.868 -0.206 0.000 1.012 212 T HN 0.574 nan 8.240 nan 0.000 0.530 213 R N 0.546 121.166 120.500 0.199 0.000 2.756 213 R HA 0.183 4.523 4.340 -0.000 0.000 0.264 213 R C 0.218 176.701 176.300 0.305 0.000 1.026 213 R CA 0.043 56.249 56.100 0.177 0.000 1.121 213 R CB -0.033 30.374 30.300 0.178 0.000 0.999 213 R HN 0.649 nan 8.270 nan 0.000 0.449 214 T N 2.142 116.787 114.554 0.152 0.000 2.794 214 T HA 0.185 4.535 4.350 -0.000 0.000 0.296 214 T C -0.110 174.697 174.700 0.178 0.000 0.949 214 T CA -0.472 61.761 62.100 0.222 0.000 1.101 214 T CB 0.932 69.770 68.868 -0.049 0.000 0.905 214 T HN 0.159 nan 8.240 nan 0.000 0.516 215 V N 5.534 125.593 119.914 0.242 0.000 2.350 215 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 215 V C 0.536 176.678 176.094 0.079 0.000 1.028 215 V CA -0.792 61.548 62.300 0.068 0.000 0.860 215 V CB 0.782 32.542 31.823 -0.104 0.000 0.990 215 V HN 0.741 nan 8.190 nan 0.000 0.453 216 K N 3.301 123.728 120.400 0.044 0.000 2.185 216 K HA 0.609 4.929 4.320 -0.000 0.000 0.271 216 K C 0.725 177.367 176.600 0.070 0.000 1.013 216 K CA 0.285 56.619 56.287 0.079 0.000 0.943 216 K CB 1.127 33.654 32.500 0.045 0.000 0.998 216 K HN 1.018 nan 8.250 nan 0.000 0.468 217 A N 1.177 124.059 122.820 0.103 0.000 2.578 217 A HA -0.155 4.165 4.320 -0.000 0.000 0.298 217 A C 0.040 177.650 177.584 0.043 0.000 1.472 217 A CA 1.381 53.464 52.037 0.075 0.000 0.734 217 A CB -1.785 17.253 19.000 0.062 0.000 1.091 217 A HN 0.697 nan 8.150 nan 0.000 0.426 218 T N -1.185 113.394 114.554 0.042 0.000 2.840 218 T HA 0.610 4.960 4.350 -0.000 0.000 0.317 218 T C 0.228 174.939 174.700 0.017 0.000 1.401 218 T CA -0.038 62.069 62.100 0.011 0.000 1.028 218 T CB 0.788 69.637 68.868 -0.030 0.000 1.317 218 T HN 0.772 nan 8.240 nan 0.000 0.495 219 L N 2.500 123.726 121.223 0.006 0.000 2.906 219 L HA 0.501 4.840 4.340 -0.000 0.000 0.255 219 L C 0.657 177.528 176.870 0.001 0.000 1.166 219 L CA -0.121 54.727 54.840 0.012 0.000 0.977 219 L CB 0.234 42.302 42.059 0.016 0.000 1.313 219 L HN 0.505 nan 8.230 nan 0.000 0.549 220 N N 1.089 119.771 118.700 -0.031 0.000 2.664 220 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 220 N C -2.669 172.760 175.510 -0.135 0.000 1.869 220 N CA -0.645 52.381 53.050 -0.041 0.000 0.832 220 N CB 1.497 39.975 38.487 -0.015 0.000 1.293 220 N HN -0.000 nan 8.380 nan 0.000 0.498 221 P HA 0.174 nan 4.420 nan 0.000 0.275 221 P C -0.204 176.682 177.300 -0.690 0.000 1.228 221 P CA -0.153 62.602 63.100 -0.575 0.000 0.786 221 P CB 1.676 32.817 31.700 -0.932 0.000 0.927 222 V N 3.929 123.503 119.914 -0.567 0.000 2.409 222 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 222 V C 0.624 176.511 176.094 -0.345 0.000 1.020 222 V CA -0.278 61.818 62.300 -0.340 0.000 0.848 222 V CB 1.572 33.317 31.823 -0.130 0.000 0.990 222 V HN 0.712 nan 8.190 nan 0.000 0.430 223 W N 1.070 122.405 121.300 0.059 0.000 2.922 223 W HA 0.162 4.822 4.660 -0.000 0.000 0.260 223 W C 0.722 177.268 176.519 0.044 0.000 1.088 223 W CA -0.084 57.301 57.345 0.066 0.000 1.694 223 W CB -0.144 29.378 29.460 0.104 0.000 1.064 223 W HN 0.682 nan 8.180 nan 0.000 0.611 224 N N 2.129 121.006 118.700 0.295 0.000 2.688 224 N HA -0.192 4.548 4.740 -0.000 0.000 0.258 224 N C -0.805 174.774 175.510 0.114 0.000 1.016 224 N CA 1.196 54.340 53.050 0.157 0.000 0.747 224 N CB -1.444 37.097 38.487 0.090 0.000 0.895 224 N HN 0.395 nan 8.380 nan 0.000 0.543 225 E N -0.294 119.987 120.200 0.135 0.000 2.266 225 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 225 E C -0.526 175.999 176.600 -0.125 0.000 0.879 225 E CA -0.567 55.813 56.400 -0.033 0.000 0.762 225 E CB 1.607 31.311 29.700 0.006 0.000 1.199 225 E HN 0.012 nan 8.360 nan 0.000 0.422 226 T N 2.487 116.820 114.554 -0.369 0.000 2.823 226 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 226 T C -0.967 173.368 174.700 -0.609 0.000 0.998 226 T CA -0.480 61.457 62.100 -0.272 0.000 0.994 226 T CB 0.348 69.141 68.868 -0.124 0.000 0.960 226 T HN 0.211 nan 8.240 nan 0.000 0.448 227 F N 1.060 120.980 119.950 -0.051 0.000 2.563 227 F HA 0.681 5.208 4.527 -0.000 0.000 0.316 227 F C -0.226 175.485 175.800 -0.148 0.000 1.076 227 F CA -1.153 56.783 58.000 -0.106 0.000 0.921 227 F CB 1.686 40.667 39.000 -0.032 0.000 1.209 227 F HN 0.160 nan 8.300 nan 0.000 0.462 228 V N 2.671 122.507 119.914 -0.130 0.000 2.495 228 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 228 V C -0.976 174.985 176.094 -0.222 0.000 1.031 228 V CA -0.889 61.289 62.300 -0.205 0.000 0.871 228 V CB 1.684 33.299 31.823 -0.347 0.000 0.988 228 V HN 0.521 nan 8.190 nan 0.000 0.432 229 F N 2.776 122.718 119.950 -0.013 0.000 2.403 229 F HA 0.454 4.980 4.527 -0.000 0.000 0.355 229 F C 0.537 176.346 175.800 0.015 0.000 1.119 229 F CA -0.515 57.488 58.000 0.005 0.000 1.007 229 F CB 1.136 40.140 39.000 0.007 0.000 1.194 229 F HN 0.455 nan 8.300 nan 0.000 0.443 230 N N 4.471 123.234 118.700 0.105 0.000 2.408 230 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 230 N C -0.882 174.687 175.510 0.097 0.000 1.064 230 N CA -0.351 52.749 53.050 0.083 0.000 0.952 230 N CB 0.805 39.311 38.487 0.032 0.000 1.093 230 N HN 0.440 nan 8.380 nan 0.000 0.490 231 L N 2.074 123.353 121.223 0.093 0.000 2.371 231 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 231 L C 0.574 177.474 176.870 0.049 0.000 1.124 231 L CA -0.303 54.583 54.840 0.076 0.000 0.816 231 L CB 0.594 42.690 42.059 0.061 0.000 1.129 231 L HN 0.350 nan 8.230 nan 0.000 0.448 232 K N 2.954 123.379 120.400 0.042 0.000 2.168 232 K HA 0.374 4.694 4.320 -0.000 0.000 0.239 232 K C -1.646 174.966 176.600 0.021 0.000 0.999 232 K CA -1.579 54.725 56.287 0.028 0.000 0.900 232 K CB 0.752 33.267 32.500 0.025 0.000 1.111 232 K HN 0.084 nan 8.250 nan 0.000 0.452 233 P HA -0.147 nan 4.420 nan 0.000 0.216 233 P C 0.816 178.120 177.300 0.008 0.000 1.153 233 P CA 1.363 64.469 63.100 0.011 0.000 0.858 233 P CB 0.156 31.861 31.700 0.008 0.000 0.789 234 G N -0.808 107.997 108.800 0.007 0.000 2.679 234 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 234 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 234 G C 0.978 175.878 174.900 0.001 0.000 1.137 234 G CA 0.340 45.442 45.100 0.003 0.000 0.787 234 G HN 0.178 nan 8.290 nan 0.000 0.534 235 D N 0.428 120.832 120.400 0.006 0.000 2.310 235 D HA -0.096 4.543 4.640 -0.000 0.000 0.212 235 D C 2.854 179.149 176.300 -0.008 0.000 0.965 235 D CA 1.038 55.039 54.000 0.002 0.000 0.879 235 D CB 0.010 40.820 40.800 0.017 0.000 0.921 235 D HN 0.371 nan 8.370 nan 0.000 0.510 236 V N -0.967 118.945 119.914 -0.004 0.000 2.913 236 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 236 V C 1.442 177.528 176.094 -0.013 0.000 1.098 236 V CA 1.184 63.480 62.300 -0.007 0.000 1.121 236 V CB -0.285 31.538 31.823 -0.002 0.000 0.714 236 V HN -0.050 nan 8.190 nan 0.000 0.487 237 E N 0.611 120.802 120.200 -0.015 0.000 2.479 237 E HA 0.210 4.560 4.350 -0.000 0.000 0.193 237 E C 0.803 177.382 176.600 -0.034 0.000 1.049 237 E CA 0.053 56.441 56.400 -0.021 0.000 0.870 237 E CB 0.344 30.035 29.700 -0.015 0.000 0.944 237 E HN 0.698 nan 8.360 nan 0.000 0.492 238 R N 0.273 120.750 120.500 -0.039 0.000 2.705 238 R HA 0.524 4.864 4.340 -0.000 0.000 0.246 238 R C 0.278 176.534 176.300 -0.073 0.000 1.142 238 R CA -0.591 55.475 56.100 -0.057 0.000 1.114 238 R CB 1.300 31.570 30.300 -0.049 0.000 1.256 238 R HN -0.160 nan 8.270 nan 0.000 0.536 239 R N 0.539 120.980 120.500 -0.098 0.000 2.740 239 R HA 0.311 4.651 4.340 -0.000 0.000 0.282 239 R C -1.115 175.113 176.300 -0.121 0.000 0.969 239 R CA -1.120 54.917 56.100 -0.105 0.000 0.918 239 R CB 1.500 31.715 30.300 -0.142 0.000 1.175 239 R HN 0.244 nan 8.270 nan 0.000 0.464 240 L N 1.890 123.048 121.223 -0.109 0.000 2.385 240 L HA 0.168 4.508 4.340 -0.000 0.000 0.281 240 L C -0.120 176.700 176.870 -0.084 0.000 1.106 240 L CA 0.570 55.312 54.840 -0.164 0.000 0.856 240 L CB 1.064 43.010 42.059 -0.188 0.000 1.186 240 L HN 0.547 nan 8.230 nan 0.000 0.453 241 S N 4.450 120.086 115.700 -0.106 0.000 2.499 241 S HA 0.618 5.088 4.470 -0.000 0.000 0.279 241 S C -0.597 173.985 174.600 -0.030 0.000 1.219 241 S CA -0.647 57.519 58.200 -0.058 0.000 1.062 241 S CB 0.653 63.828 63.200 -0.042 0.000 0.978 241 S HN 0.463 nan 8.310 nan 0.000 0.489 242 V N 5.949 125.864 119.914 0.001 0.000 2.376 242 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 242 V C -0.443 175.669 176.094 0.030 0.000 1.015 242 V CA -0.598 61.703 62.300 0.002 0.000 0.834 242 V CB 1.350 33.193 31.823 0.033 0.000 1.001 242 V HN 0.914 nan 8.190 nan 0.000 0.428 243 E N 3.264 123.496 120.200 0.054 0.000 2.248 243 E HA 0.597 4.946 4.350 -0.000 0.000 0.267 243 E C -1.397 175.176 176.600 -0.045 0.000 0.877 243 E CA -0.789 55.657 56.400 0.077 0.000 0.759 243 E CB 3.050 32.971 29.700 0.369 0.000 1.182 243 E HN 0.421 nan 8.360 nan 0.000 0.418 244 V N 2.739 122.484 119.914 -0.281 0.000 2.407 244 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 244 V C -0.847 174.899 176.094 -0.581 0.000 1.037 244 V CA -0.542 61.573 62.300 -0.308 0.000 0.900 244 V CB 0.185 31.895 31.823 -0.188 0.000 0.983 244 V HN 0.599 nan 8.190 nan 0.000 0.459 245 W N 1.898 122.876 121.300 -0.537 0.000 2.781 245 W HA 0.518 5.178 4.660 -0.000 0.000 0.345 245 W C -0.430 175.928 176.519 -0.268 0.000 1.085 245 W CA -0.716 56.331 57.345 -0.498 0.000 1.198 245 W CB 1.435 30.428 29.460 -0.777 0.000 1.423 245 W HN 0.542 nan 8.180 nan 0.000 0.532 246 D N 1.638 122.166 120.400 0.213 0.000 2.412 246 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 246 D C -0.792 175.786 176.300 0.463 0.000 1.093 246 D CA -0.568 53.608 54.000 0.292 0.000 0.850 246 D CB 0.376 41.272 40.800 0.159 0.000 1.046 246 D HN 0.314 nan 8.370 nan 0.000 0.507 247 W N 4.368 125.931 121.300 0.439 0.000 2.264 247 W HA 0.291 4.951 4.660 -0.000 0.000 0.331 247 W C -0.853 175.793 176.519 0.212 0.000 1.364 247 W CA 0.119 57.682 57.345 0.363 0.000 1.253 247 W CB 0.559 30.181 29.460 0.269 0.000 1.215 247 W HN 0.289 nan 8.180 nan 0.000 0.561 248 D N 4.572 124.499 120.400 -0.789 0.000 2.619 248 D HA 0.183 4.823 4.640 -0.000 0.000 0.241 248 D C 0.824 176.310 176.300 -1.357 0.000 1.087 248 D CA -0.659 52.836 54.000 -0.843 0.000 0.851 248 D CB 2.033 42.635 40.800 -0.331 0.000 1.474 248 D HN 0.517 nan 8.370 nan 0.000 0.478 249 R N 0.233 120.086 120.500 -1.079 0.000 2.075 249 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 249 R C 1.408 177.531 176.300 -0.295 0.000 1.114 249 R CA 1.439 57.135 56.100 -0.674 0.000 0.972 249 R CB 0.183 30.331 30.300 -0.253 0.000 0.869 249 R HN 0.511 nan 8.270 nan 0.000 0.437 250 T N -2.520 111.901 114.554 -0.221 0.000 3.044 250 T HA 0.201 4.551 4.350 -0.000 0.000 0.260 250 T C 0.344 174.986 174.700 -0.096 0.000 1.019 250 T CA -0.005 62.027 62.100 -0.112 0.000 0.921 250 T CB 0.402 69.231 68.868 -0.066 0.000 1.053 250 T HN 0.210 nan 8.240 nan 0.000 0.533 251 S N 0.103 115.725 115.700 -0.130 0.000 2.720 251 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 251 S C -0.603 173.943 174.600 -0.089 0.000 1.168 251 S CA -1.239 56.913 58.200 -0.080 0.000 0.832 251 S CB 1.935 65.105 63.200 -0.049 0.000 1.166 251 S HN 0.385 nan 8.310 nan 0.000 0.493 252 R N 0.768 121.251 120.500 -0.028 0.000 2.623 252 R HA 0.183 4.523 4.340 -0.000 0.000 0.271 252 R C -0.433 175.897 176.300 0.050 0.000 1.043 252 R CA -0.182 55.923 56.100 0.009 0.000 1.083 252 R CB 0.031 30.363 30.300 0.053 0.000 0.974 252 R HN 0.653 nan 8.270 nan 0.000 0.436 253 N N 2.355 121.111 118.700 0.094 0.000 2.441 253 N HA -0.011 4.729 4.740 -0.000 0.000 0.251 253 N C -1.059 174.727 175.510 0.459 0.000 1.242 253 N CA 0.490 53.692 53.050 0.252 0.000 0.898 253 N CB 0.419 39.120 38.487 0.357 0.000 1.100 253 N HN 0.454 nan 8.380 nan 0.000 0.443 254 D N 0.726 121.371 120.400 0.407 0.000 2.193 254 D HA 0.146 4.785 4.640 -0.000 0.000 0.244 254 D C -0.179 176.174 176.300 0.087 0.000 1.064 254 D CA -0.402 53.761 54.000 0.273 0.000 0.845 254 D CB 0.824 41.697 40.800 0.121 0.000 1.148 254 D HN 0.311 nan 8.370 nan 0.000 0.464 255 F N 1.883 121.562 119.950 -0.452 0.000 2.529 255 F HA 0.073 4.600 4.527 -0.000 0.000 0.365 255 F C 1.028 176.512 175.800 -0.526 0.000 1.102 255 F CA 0.268 57.611 58.000 -1.094 0.000 1.271 255 F CB 0.594 38.967 39.000 -1.046 0.000 1.120 255 F HN 0.297 nan 8.300 nan 0.000 0.579 256 M N 3.744 122.484 119.600 -1.432 0.000 2.925 256 M HA 0.365 4.845 4.480 -0.000 0.000 0.249 256 M C 0.688 176.344 176.300 -1.073 0.000 1.439 256 M CA 0.530 55.292 55.300 -0.895 0.000 1.217 256 M CB 0.447 32.754 32.600 -0.489 0.000 1.245 256 M HN 0.684 nan 8.290 nan 0.000 0.552 257 G N 0.127 108.028 108.800 -1.499 0.000 2.632 257 G HA2 0.702 4.662 3.960 -0.000 0.000 0.292 257 G HA3 0.702 4.662 3.960 -0.000 0.000 0.292 257 G C -2.215 172.469 174.900 -0.360 0.000 1.465 257 G CA -0.234 44.474 45.100 -0.653 0.000 0.824 257 G HN 0.364 nan 8.290 nan 0.000 0.509 258 A N 0.659 123.528 122.820 0.082 0.000 2.593 258 A HA 1.045 5.365 4.320 -0.000 0.000 0.290 258 A C -0.449 177.183 177.584 0.079 0.000 1.126 258 A CA -0.056 52.069 52.037 0.147 0.000 0.695 258 A CB 1.905 21.111 19.000 0.344 0.000 1.290 258 A HN 2.241 nan 8.150 nan 0.000 0.414 259 M N -0.852 118.759 119.600 0.019 0.000 3.012 259 M HA 0.743 5.223 4.480 -0.000 0.000 0.272 259 M C -1.116 175.075 176.300 -0.181 0.000 1.187 259 M CA -0.273 54.974 55.300 -0.089 0.000 0.813 259 M CB 1.735 34.251 32.600 -0.140 0.000 1.626 259 M HN 1.548 nan 8.290 nan 0.000 0.507 260 S N 0.034 115.499 115.700 -0.391 0.000 2.570 260 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 260 S C -1.655 172.513 174.600 -0.721 0.000 1.149 260 S CA -0.706 57.262 58.200 -0.386 0.000 0.837 260 S CB 1.765 64.830 63.200 -0.225 0.000 1.124 260 S HN 0.653 nan 8.310 nan 0.000 0.465 261 F N 0.573 120.438 119.950 -0.141 0.000 2.547 261 F HA 0.661 5.188 4.527 -0.000 0.000 0.316 261 F C 0.936 176.661 175.800 -0.126 0.000 1.121 261 F CA -0.515 57.408 58.000 -0.128 0.000 0.911 261 F CB 2.045 40.955 39.000 -0.151 0.000 1.179 261 F HN 0.994 nan 8.300 nan 0.000 0.443 262 G N 1.724 110.547 108.800 0.039 0.000 2.313 262 G HA2 0.307 4.267 3.960 -0.000 0.000 0.250 262 G HA3 0.307 4.267 3.960 -0.000 0.000 0.250 262 G C 0.794 175.701 174.900 0.012 0.000 1.281 262 G CA -0.431 44.665 45.100 -0.006 0.000 0.917 262 G HN 0.613 nan 8.290 nan 0.000 0.501 263 V N 2.741 122.643 119.914 -0.020 0.000 2.332 263 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 263 V C 3.125 179.212 176.094 -0.011 0.000 1.055 263 V CA 2.662 64.946 62.300 -0.027 0.000 1.038 263 V CB -0.593 31.206 31.823 -0.040 0.000 0.651 263 V HN 0.922 nan 8.190 nan 0.000 0.450 264 S N -0.567 115.128 115.700 -0.008 0.000 2.399 264 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 264 S C 1.783 176.387 174.600 0.007 0.000 1.022 264 S CA 1.297 59.496 58.200 -0.001 0.000 0.983 264 S CB -0.346 62.853 63.200 -0.003 0.000 0.803 264 S HN 0.622 nan 8.310 nan 0.000 0.480 265 E N 1.581 121.790 120.200 0.015 0.000 2.112 265 E HA 0.133 4.483 4.350 -0.000 0.000 0.190 265 E C 2.113 178.731 176.600 0.029 0.000 0.979 265 E CA 0.572 56.990 56.400 0.031 0.000 0.814 265 E CB -0.430 29.300 29.700 0.050 0.000 0.762 265 E HN 0.550 nan 8.360 nan 0.000 0.460 266 L N 0.529 121.763 121.223 0.018 0.000 2.191 266 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 266 L C 2.413 179.275 176.870 -0.013 0.000 1.103 266 L CA 0.616 55.449 54.840 -0.013 0.000 0.769 266 L CB -0.352 41.678 42.059 -0.048 0.000 0.908 266 L HN 0.081 nan 8.230 nan 0.000 0.438 267 L N -0.580 120.641 121.223 -0.004 0.000 2.291 267 L HA -0.156 4.184 4.340 -0.000 0.000 0.214 267 L C 2.376 179.247 176.870 0.001 0.000 1.120 267 L CA 1.094 55.933 54.840 -0.002 0.000 0.799 267 L CB -0.282 41.778 42.059 0.002 0.000 0.925 267 L HN 0.234 nan 8.230 nan 0.000 0.446 268 K N -0.230 120.174 120.400 0.007 0.000 2.166 268 K HA 0.241 4.561 4.320 -0.000 0.000 0.201 268 K C 0.506 177.113 176.600 0.012 0.000 1.052 268 K CA 0.604 56.897 56.287 0.011 0.000 0.969 268 K CB 0.366 32.876 32.500 0.017 0.000 0.761 268 K HN 0.186 nan 8.250 nan 0.000 0.459 269 A N 1.985 124.813 122.820 0.014 0.000 2.517 269 A HA 0.426 4.745 4.320 -0.000 0.000 0.297 269 A C -2.814 174.775 177.584 0.007 0.000 1.050 269 A CA -1.417 50.631 52.037 0.017 0.000 0.694 269 A CB 1.098 20.119 19.000 0.035 0.000 1.277 269 A HN -0.137 nan 8.150 nan 0.000 0.400 270 P HA 0.490 nan 4.420 nan 0.000 0.276 270 P C -0.590 176.703 177.300 -0.013 0.000 1.252 270 P CA -0.244 62.842 63.100 -0.024 0.000 0.802 270 P CB 1.057 32.745 31.700 -0.020 0.000 1.035 271 V N 1.394 121.270 119.914 -0.064 0.000 2.513 271 V HA 0.434 4.554 4.120 -0.000 0.000 0.299 271 V C -0.249 175.841 176.094 -0.007 0.000 1.035 271 V CA 0.097 62.374 62.300 -0.039 0.000 0.889 271 V CB 1.384 33.034 31.823 -0.288 0.000 0.988 271 V HN 0.643 nan 8.190 nan 0.000 0.440 272 D N 2.444 122.893 120.400 0.082 0.000 2.362 272 D HA 0.572 5.212 4.640 -0.000 0.000 0.232 272 D C -0.229 176.134 176.300 0.105 0.000 1.329 272 D CA 0.570 54.607 54.000 0.062 0.000 0.944 272 D CB 1.037 41.858 40.800 0.034 0.000 1.471 272 D HN 0.887 nan 8.370 nan 0.000 0.533 273 G N 1.114 109.995 108.800 0.134 0.000 2.325 273 G HA2 0.326 4.286 3.960 -0.000 0.000 0.295 273 G HA3 0.326 4.286 3.960 -0.000 0.000 0.295 273 G C -1.710 173.227 174.900 0.062 0.000 1.274 273 G CA -0.958 44.205 45.100 0.104 0.000 0.857 273 G HN 0.088 nan 8.290 nan 0.000 0.499 274 W N -0.107 121.220 121.300 0.046 0.000 2.438 274 W HA 0.744 5.404 4.660 -0.000 0.000 0.324 274 W C -0.779 175.669 176.519 -0.117 0.000 1.119 274 W CA -0.197 57.194 57.345 0.077 0.000 1.221 274 W CB 1.194 30.677 29.460 0.039 0.000 1.253 274 W HN 0.411 nan 8.180 nan 0.000 0.555 275 Y N 1.507 122.013 120.300 0.342 0.000 2.462 275 Y HA 0.250 4.800 4.550 -0.000 0.000 0.346 275 Y C 0.246 176.281 175.900 0.226 0.000 0.976 275 Y CA -1.649 56.604 58.100 0.255 0.000 1.044 275 Y CB 1.822 40.423 38.460 0.234 0.000 1.230 275 Y HN 0.236 nan 8.280 nan 0.000 0.455 276 K N 3.702 124.269 120.400 0.278 0.000 2.379 276 K HA 0.292 4.612 4.320 -0.000 0.000 0.284 276 K C -1.098 175.609 176.600 0.177 0.000 1.044 276 K CA -0.206 56.198 56.287 0.194 0.000 0.974 276 K CB 0.333 32.913 32.500 0.134 0.000 0.962 276 K HN 0.711 nan 8.250 nan 0.000 0.474 277 L N 6.124 127.430 121.223 0.138 0.000 2.360 277 L HA 0.220 4.559 4.340 -0.000 0.000 0.276 277 L C -0.048 176.867 176.870 0.075 0.000 1.121 277 L CA -0.362 54.534 54.840 0.092 0.000 0.845 277 L CB 0.463 42.553 42.059 0.051 0.000 1.143 277 L HN 0.564 nan 8.230 nan 0.000 0.452 278 L N 2.361 123.637 121.223 0.088 0.000 2.331 278 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 278 L C 0.097 177.063 176.870 0.160 0.000 1.015 278 L CA -1.116 53.780 54.840 0.093 0.000 0.807 278 L CB 1.400 43.508 42.059 0.083 0.000 1.293 278 L HN 0.637 nan 8.230 nan 0.000 0.451 279 N N -0.368 118.408 118.700 0.127 0.000 2.326 279 N HA -0.059 4.681 4.740 -0.000 0.000 0.239 279 N C 0.373 175.911 175.510 0.046 0.000 1.301 279 N CA -0.123 53.012 53.050 0.142 0.000 0.909 279 N CB 0.441 38.951 38.487 0.038 0.000 1.156 279 N HN 0.673 nan 8.380 nan 0.000 0.462 280 Q N -0.592 118.996 119.800 -0.354 0.000 2.124 280 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 280 Q C 1.132 176.991 176.000 -0.235 0.000 0.977 280 Q CA 1.444 56.834 55.803 -0.690 0.000 0.850 280 Q CB 0.029 27.898 28.738 -1.448 0.000 0.901 280 Q HN 0.765 nan 8.270 nan 0.000 0.429 281 E N 0.135 120.256 120.200 -0.132 0.000 2.028 281 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 281 E C 1.937 178.629 176.600 0.154 0.000 0.984 281 E CA 1.067 57.477 56.400 0.016 0.000 0.800 281 E CB 0.022 29.726 29.700 0.007 0.000 0.758 281 E HN 0.402 nan 8.360 nan 0.000 0.448 282 E N 0.219 120.488 120.200 0.115 0.000 2.118 282 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 282 E C 2.138 178.882 176.600 0.241 0.000 0.992 282 E CA 0.909 57.422 56.400 0.188 0.000 0.804 282 E CB -0.226 29.515 29.700 0.070 0.000 0.741 282 E HN 0.302 nan 8.360 nan 0.000 0.458 283 G N 1.023 109.903 108.800 0.135 0.000 2.448 283 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 283 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 283 G C 1.189 176.097 174.900 0.014 0.000 1.127 283 G CA 0.390 45.541 45.100 0.085 0.000 0.766 283 G HN 0.230 nan 8.290 nan 0.000 0.552 284 E N -0.994 119.202 120.200 -0.007 0.000 2.338 284 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 284 E C 1.270 177.615 176.600 -0.425 0.000 1.007 284 E CA 0.595 56.860 56.400 -0.224 0.000 0.849 284 E CB -0.016 29.486 29.700 -0.330 0.000 0.774 284 E HN 0.713 nan 8.360 nan 0.000 0.506 285 Y N -2.288 117.969 120.300 -0.071 0.000 2.467 285 Y HA 0.180 4.730 4.550 -0.000 0.000 0.259 285 Y C 0.092 175.689 175.900 -0.504 0.000 1.084 285 Y CA -0.083 57.878 58.100 -0.233 0.000 1.275 285 Y CB 0.804 39.183 38.460 -0.136 0.000 1.208 285 Y HN -0.124 nan 8.280 nan 0.000 0.511 286 Y N 0.571 120.879 120.300 0.013 0.000 2.581 286 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 286 Y C -0.690 175.097 175.900 -0.188 0.000 1.036 286 Y CA -1.736 56.328 58.100 -0.061 0.000 1.042 286 Y CB 1.635 40.085 38.460 -0.015 0.000 1.289 286 Y HN -0.007 nan 8.280 nan 0.000 0.471 287 N N -0.979 117.691 118.700 -0.050 0.000 2.262 287 N HA 0.761 5.501 4.740 -0.000 0.000 0.295 287 N C -2.255 173.331 175.510 0.128 0.000 1.161 287 N CA -0.806 52.172 53.050 -0.120 0.000 0.767 287 N CB 2.265 40.354 38.487 -0.662 0.000 1.499 287 N HN 0.232 nan 8.380 nan 0.000 0.476 288 V N 0.997 121.049 119.914 0.230 0.000 2.398 288 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 288 V C -2.431 173.769 176.094 0.178 0.000 1.014 288 V CA -1.455 60.945 62.300 0.167 0.000 0.838 288 V CB 1.209 33.053 31.823 0.035 0.000 1.018 288 V HN 0.729 nan 8.190 nan 0.000 0.432 289 P HA 0.052 nan 4.420 nan 0.000 0.265 289 P C 0.142 177.415 177.300 -0.046 0.000 1.193 289 P CA 0.257 63.146 63.100 -0.351 0.000 0.765 289 P CB 0.492 32.065 31.700 -0.212 0.000 0.823 290 V N 0.806 120.685 119.914 -0.059 0.000 2.901 290 V HA 0.274 4.393 4.120 -0.000 0.000 0.307 290 V C 0.473 176.578 176.094 0.018 0.000 1.084 290 V CA -0.828 61.502 62.300 0.049 0.000 1.184 290 V CB -0.712 31.142 31.823 0.052 0.000 0.941 290 V HN 0.661 nan 8.190 nan 0.000 0.493 291 A N 2.823 125.622 122.820 -0.035 0.000 2.477 291 A HA 0.357 4.677 4.320 -0.000 0.000 0.246 291 A C 0.226 177.740 177.584 -0.117 0.000 1.078 291 A CA 0.017 51.931 52.037 -0.205 0.000 0.770 291 A CB -0.017 18.740 19.000 -0.406 0.000 1.011 291 A HN 1.113 nan 8.150 nan 0.000 0.494 292 D N 1.156 121.495 120.400 -0.102 0.000 2.339 292 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 292 D C 0.683 176.937 176.300 -0.077 0.000 1.115 292 D CA 0.678 54.638 54.000 -0.068 0.000 0.917 292 D CB 1.183 41.958 40.800 -0.043 0.000 1.192 292 D HN 0.755 nan 8.370 nan 0.000 0.428 293 A N 0.000 122.782 122.820 -0.063 0.000 2.254 293 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 293 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 293 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486