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 2b0l_1_C DATA FIRST_RESID 163 DATA SEQUENCE HHHHMSKAVV QMAISSLSYS ELEAIEHIFE ELDGNEGLLV ASKIADRVGI DATA SEQUENCE TRSVIVNALR KLESAGVIES RSLGMKGTYI KVLNNKFLIE LENL 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 163 H HA 0.000 nan 4.556 nan 0.000 0.296 163 H C 0.000 175.330 175.328 0.003 0.000 0.993 163 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 163 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 164 H N 1.431 120.390 119.070 -0.186 0.000 3.770 164 H HA -0.166 4.390 4.556 -0.000 0.000 0.267 164 H C 0.577 175.838 175.328 -0.112 0.000 0.747 164 H CA 1.927 57.772 56.048 -0.339 0.000 0.948 164 H CB -0.465 29.059 29.762 -0.396 0.000 1.026 164 H HN 0.866 nan 8.280 nan 0.000 0.629 165 H N -2.966 116.283 119.070 0.299 0.000 3.051 165 H HA 0.142 4.698 4.556 -0.000 0.000 0.218 165 H C 1.633 177.117 175.328 0.260 0.000 0.898 165 H CA 0.410 56.606 56.048 0.248 0.000 0.989 165 H CB -0.243 29.667 29.762 0.247 0.000 1.343 165 H HN 0.452 nan 8.280 nan 0.000 0.499 166 H N 1.017 120.172 119.070 0.141 0.000 2.492 166 H HA -0.044 4.512 4.556 -0.000 0.000 0.296 166 H C 1.687 177.053 175.328 0.063 0.000 1.095 166 H CA 1.493 57.616 56.048 0.124 0.000 1.281 166 H CB 0.010 29.791 29.762 0.032 0.000 1.374 166 H HN 0.303 nan 8.280 nan 0.000 0.545 167 M N -0.193 119.504 119.600 0.162 0.000 2.296 167 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 167 M C 2.244 178.588 176.300 0.073 0.000 1.064 167 M CA 1.201 56.553 55.300 0.088 0.000 1.109 167 M CB -0.440 32.197 32.600 0.061 0.000 1.396 167 M HN 0.333 nan 8.290 nan 0.000 0.430 168 S N -0.031 115.721 115.700 0.086 0.000 2.368 168 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 168 S C 1.931 176.561 174.600 0.051 0.000 1.030 168 S CA 1.171 59.411 58.200 0.067 0.000 0.999 168 S CB -0.474 62.771 63.200 0.075 0.000 0.844 168 S HN 0.394 nan 8.310 nan 0.000 0.459 169 K N 1.600 122.024 120.400 0.040 0.000 2.147 169 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 169 K C 2.219 178.822 176.600 0.005 0.000 1.049 169 K CA 1.060 57.347 56.287 0.000 0.000 0.936 169 K CB -0.455 32.008 32.500 -0.061 0.000 0.722 169 K HN 0.464 nan 8.250 nan 0.000 0.446 170 A N 0.009 122.842 122.820 0.022 0.000 1.898 170 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 170 A C 2.148 179.745 177.584 0.022 0.000 1.183 170 A CA 1.186 53.235 52.037 0.020 0.000 0.622 170 A CB -0.401 18.616 19.000 0.028 0.000 0.824 170 A HN 0.113 nan 8.150 nan 0.000 0.444 171 V N -0.115 119.816 119.914 0.029 0.000 2.407 171 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 171 V C 2.543 178.659 176.094 0.037 0.000 1.055 171 V CA 1.893 64.209 62.300 0.027 0.000 1.049 171 V CB -0.842 30.996 31.823 0.025 0.000 0.662 171 V HN 0.350 nan 8.190 nan 0.000 0.455 172 V N -0.550 119.394 119.914 0.051 0.000 2.295 172 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 172 V C 2.475 178.602 176.094 0.055 0.000 1.049 172 V CA 2.127 64.477 62.300 0.084 0.000 1.024 172 V CB -0.678 31.196 31.823 0.086 0.000 0.648 172 V HN 0.482 nan 8.190 nan 0.000 0.447 173 Q N 0.549 120.363 119.800 0.024 0.000 1.985 173 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 173 Q C 2.267 178.277 176.000 0.017 0.000 0.996 173 Q CA 2.870 58.678 55.803 0.009 0.000 0.851 173 Q CB -0.555 28.182 28.738 -0.001 0.000 0.921 173 Q HN 0.779 nan 8.270 nan 0.000 0.418 174 M N -2.038 117.572 119.600 0.018 0.000 2.296 174 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 174 M C 1.959 178.273 176.300 0.024 0.000 1.064 174 M CA 1.778 57.087 55.300 0.016 0.000 1.109 174 M CB -0.362 32.245 32.600 0.013 0.000 1.396 174 M HN 0.123 nan 8.290 nan 0.000 0.430 175 A N 1.939 124.779 122.820 0.034 0.000 1.902 175 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 175 A C 2.153 179.772 177.584 0.058 0.000 1.181 175 A CA 1.649 53.712 52.037 0.043 0.000 0.623 175 A CB -0.925 18.104 19.000 0.049 0.000 0.818 175 A HN 0.624 nan 8.150 nan 0.000 0.443 176 I N -0.200 120.407 120.570 0.061 0.000 2.226 176 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 176 I C 2.554 178.698 176.117 0.044 0.000 1.100 176 I CA 1.454 62.787 61.300 0.055 0.000 1.374 176 I CB -0.464 37.552 38.000 0.028 0.000 1.057 176 I HN 0.195 nan 8.210 nan 0.000 0.413 177 S N 0.724 116.442 115.700 0.029 0.000 2.399 177 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 177 S C 2.197 176.813 174.600 0.026 0.000 1.022 177 S CA 1.702 59.913 58.200 0.020 0.000 0.983 177 S CB -0.323 62.883 63.200 0.010 0.000 0.803 177 S HN 0.654 nan 8.310 nan 0.000 0.480 178 S N 1.273 116.991 115.700 0.031 0.000 2.406 178 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 178 S C 0.849 175.473 174.600 0.041 0.000 1.020 178 S CA 0.052 58.270 58.200 0.030 0.000 0.965 178 S CB -0.707 62.510 63.200 0.027 0.000 0.798 178 S HN 0.341 nan 8.310 nan 0.000 0.488 179 L N 1.770 123.025 121.223 0.055 0.000 2.498 179 L HA 0.044 4.384 4.340 -0.000 0.000 0.293 179 L C 1.608 178.523 176.870 0.075 0.000 1.271 179 L CA 0.098 54.980 54.840 0.071 0.000 0.831 179 L CB 0.097 42.209 42.059 0.090 0.000 1.091 179 L HN 0.349 nan 8.230 nan 0.000 0.535 180 S N 0.307 116.059 115.700 0.087 0.000 2.354 180 S HA 0.047 4.517 4.470 -0.000 0.000 0.209 180 S C 0.617 175.336 174.600 0.197 0.000 1.248 180 S CA 0.205 58.469 58.200 0.108 0.000 1.211 180 S CB 0.187 63.439 63.200 0.088 0.000 0.896 180 S HN 0.637 nan 8.310 nan 0.000 0.447 181 Y N -0.752 119.559 120.300 0.018 0.000 2.460 181 Y HA 0.184 4.734 4.550 -0.000 0.000 0.276 181 Y C 2.289 178.200 175.900 0.020 0.000 1.119 181 Y CA 0.547 58.658 58.100 0.018 0.000 1.181 181 Y CB 0.083 38.550 38.460 0.013 0.000 1.304 181 Y HN 0.613 nan 8.280 nan 0.000 0.536 182 S N -0.055 115.648 115.700 0.006 0.000 2.436 182 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 182 S C 1.330 175.913 174.600 -0.029 0.000 1.014 182 S CA 1.123 59.284 58.200 -0.065 0.000 0.950 182 S CB -0.211 62.972 63.200 -0.028 0.000 0.784 182 S HN 0.496 nan 8.310 nan 0.000 0.504 183 E N 1.414 121.631 120.200 0.028 0.000 2.028 183 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 183 E C 1.936 178.575 176.600 0.065 0.000 0.988 183 E CA 1.011 57.441 56.400 0.050 0.000 0.799 183 E CB -0.307 29.434 29.700 0.070 0.000 0.755 183 E HN 0.383 nan 8.360 nan 0.000 0.447 184 L N 1.191 122.464 121.223 0.082 0.000 2.456 184 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 184 L C 2.306 179.200 176.870 0.039 0.000 1.148 184 L CA 0.826 55.723 54.840 0.095 0.000 0.825 184 L CB -0.033 42.130 42.059 0.174 0.000 0.937 184 L HN 0.199 nan 8.230 nan 0.000 0.450 185 E N -0.461 119.716 120.200 -0.038 0.000 2.140 185 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 185 E C 2.077 178.708 176.600 0.051 0.000 0.973 185 E CA 0.761 57.136 56.400 -0.042 0.000 0.829 185 E CB 0.052 29.648 29.700 -0.173 0.000 0.781 185 E HN 0.473 nan 8.360 nan 0.000 0.466 186 A N 1.187 124.019 122.820 0.020 0.000 1.969 186 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 186 A C 2.001 179.674 177.584 0.149 0.000 1.169 186 A CA 0.817 52.879 52.037 0.042 0.000 0.635 186 A CB -0.305 18.707 19.000 0.020 0.000 0.810 186 A HN 0.313 nan 8.150 nan 0.000 0.445 187 I N 0.866 121.547 120.570 0.185 0.000 2.546 187 I HA -0.157 4.013 4.170 -0.000 0.000 0.255 187 I C 2.451 178.786 176.117 0.362 0.000 1.163 187 I CA 1.426 62.916 61.300 0.318 0.000 1.457 187 I CB -0.900 37.270 38.000 0.283 0.000 1.092 187 I HN 0.699 nan 8.210 nan 0.000 0.434 188 E N -0.954 119.382 120.200 0.227 0.000 2.250 188 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 188 E C 1.818 178.487 176.600 0.115 0.000 0.986 188 E CA 0.563 57.055 56.400 0.154 0.000 0.849 188 E CB -0.540 29.202 29.700 0.069 0.000 0.797 188 E HN 0.516 nan 8.360 nan 0.000 0.482 189 H N 0.641 119.745 119.070 0.056 0.000 2.457 189 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 189 H C 2.061 177.402 175.328 0.022 0.000 1.064 189 H CA 1.186 57.251 56.048 0.028 0.000 1.330 189 H CB 0.306 30.073 29.762 0.008 0.000 1.395 189 H HN 0.214 nan 8.280 nan 0.000 0.541 190 I N -0.413 120.250 120.570 0.154 0.000 2.206 190 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 190 I C 1.908 177.988 176.117 -0.062 0.000 1.078 190 I CA 1.164 62.462 61.300 -0.002 0.000 1.367 190 I CB -0.201 37.759 38.000 -0.067 0.000 1.078 190 I HN 0.017 nan 8.210 nan 0.000 0.413 191 F N 0.830 120.821 119.950 0.068 0.000 2.148 191 F HA -0.104 4.423 4.527 -0.000 0.000 0.285 191 F C 2.671 178.482 175.800 0.017 0.000 1.092 191 F CA 1.301 59.344 58.000 0.071 0.000 1.218 191 F CB -0.557 38.521 39.000 0.130 0.000 1.059 191 F HN 0.060 nan 8.300 nan 0.000 0.490 192 E N 0.206 120.522 120.200 0.194 0.000 2.267 192 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 192 E C 1.143 177.756 176.600 0.021 0.000 0.998 192 E CA 1.032 57.471 56.400 0.066 0.000 0.830 192 E CB -0.172 29.532 29.700 0.006 0.000 0.751 192 E HN 0.401 nan 8.360 nan 0.000 0.491 193 E N 1.002 121.209 120.200 0.011 0.000 3.262 193 E HA 0.032 4.382 4.350 -0.000 0.000 0.485 193 E C 0.684 177.283 176.600 -0.003 0.000 0.288 193 E CA -0.369 56.023 56.400 -0.013 0.000 2.824 193 E CB -0.365 29.319 29.700 -0.028 0.000 2.232 193 E HN 0.144 nan 8.360 nan 0.000 0.424 194 L N 3.785 124.998 121.223 -0.017 0.000 3.257 194 L HA -0.171 4.169 4.340 -0.000 0.000 0.317 194 L C 0.054 176.915 176.870 -0.014 0.000 0.906 194 L CA 0.922 55.747 54.840 -0.025 0.000 1.032 194 L CB -2.317 39.711 42.059 -0.052 0.000 1.616 194 L HN 0.197 nan 8.230 nan 0.000 0.447 195 D N 2.191 122.591 120.400 0.001 0.000 2.364 195 D HA 0.458 5.098 4.640 -0.000 0.000 0.236 195 D C 1.091 177.404 176.300 0.021 0.000 1.221 195 D CA 1.053 55.062 54.000 0.015 0.000 0.891 195 D CB 1.088 41.895 40.800 0.012 0.000 1.190 195 D HN 0.716 nan 8.370 nan 0.000 0.449 196 G N 0.499 109.320 108.800 0.035 0.000 2.555 196 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 196 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 196 G C 0.351 175.289 174.900 0.062 0.000 1.275 196 G CA -0.165 44.960 45.100 0.040 0.000 0.871 196 G HN 0.492 nan 8.290 nan 0.000 0.603 197 N N 0.126 118.863 118.700 0.060 0.000 2.512 197 N HA 0.182 4.922 4.740 -0.000 0.000 0.183 197 N C 0.695 176.243 175.510 0.063 0.000 1.073 197 N CA 1.859 54.955 53.050 0.076 0.000 0.911 197 N CB 0.024 38.548 38.487 0.061 0.000 0.964 197 N HN 0.858 nan 8.380 nan 0.000 0.447 198 E N -3.185 117.030 120.200 0.026 0.000 2.442 198 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 198 E C -0.695 175.869 176.600 -0.061 0.000 1.082 198 E CA -1.142 55.229 56.400 -0.048 0.000 0.861 198 E CB 1.183 30.860 29.700 -0.039 0.000 1.462 198 E HN -0.039 nan 8.360 nan 0.000 0.458 199 G N -0.339 108.373 108.800 -0.147 0.000 2.321 199 G HA2 0.392 4.352 3.960 -0.000 0.000 0.298 199 G HA3 0.392 4.352 3.960 -0.000 0.000 0.298 199 G C -2.167 172.686 174.900 -0.079 0.000 1.385 199 G CA -0.689 44.376 45.100 -0.059 0.000 0.856 199 G HN 0.679 nan 8.290 nan 0.000 0.584 200 L N 0.439 121.680 121.223 0.030 0.000 2.333 200 L HA 0.944 5.284 4.340 -0.000 0.000 0.280 200 L C -0.840 176.028 176.870 -0.002 0.000 1.004 200 L CA -1.033 53.840 54.840 0.055 0.000 0.820 200 L CB 1.456 43.599 42.059 0.141 0.000 1.247 200 L HN 0.839 nan 8.230 nan 0.000 0.416 201 L N 5.772 126.978 121.223 -0.029 0.000 2.386 201 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 201 L C -1.596 175.258 176.870 -0.027 0.000 0.993 201 L CA -0.488 54.325 54.840 -0.046 0.000 0.819 201 L CB 2.214 44.213 42.059 -0.099 0.000 1.294 201 L HN 0.421 nan 8.230 nan 0.000 0.414 202 V N 3.636 123.540 119.914 -0.018 0.000 2.555 202 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 202 V C 0.599 176.686 176.094 -0.011 0.000 1.038 202 V CA -0.187 62.107 62.300 -0.010 0.000 0.887 202 V CB 1.584 33.405 31.823 -0.003 0.000 0.991 202 V HN 0.903 nan 8.190 nan 0.000 0.434 203 A N 2.895 125.708 122.820 -0.010 0.000 3.260 203 A HA 0.513 4.833 4.320 -0.000 0.000 0.268 203 A C 1.146 178.725 177.584 -0.009 0.000 1.491 203 A CA 0.536 52.566 52.037 -0.011 0.000 1.181 203 A CB -0.253 18.741 19.000 -0.011 0.000 1.137 203 A HN 1.054 nan 8.150 nan 0.000 0.642 204 S N -0.978 114.718 115.700 -0.007 0.000 2.918 204 S HA 0.109 4.579 4.470 -0.000 0.000 0.264 204 S C 1.408 176.005 174.600 -0.005 0.000 1.078 204 S CA 0.293 58.489 58.200 -0.006 0.000 0.918 204 S CB -0.164 63.033 63.200 -0.004 0.000 0.882 204 S HN 0.391 nan 8.310 nan 0.000 0.466 205 K N 0.958 121.357 120.400 -0.002 0.000 2.116 205 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 205 K C 1.494 178.097 176.600 0.004 0.000 1.052 205 K CA 1.221 57.509 56.287 0.002 0.000 0.952 205 K CB -0.157 32.345 32.500 0.004 0.000 0.729 205 K HN 0.360 nan 8.250 nan 0.000 0.446 206 I N 0.719 121.290 120.570 0.003 0.000 2.756 206 I HA -0.095 4.075 4.170 -0.000 0.000 0.262 206 I C 2.038 178.144 176.117 -0.019 0.000 1.225 206 I CA 0.889 62.191 61.300 0.004 0.000 1.472 206 I CB -1.558 36.444 38.000 0.003 0.000 1.094 206 I HN -0.009 nan 8.210 nan 0.000 0.454 207 A N -0.053 122.755 122.820 -0.019 0.000 2.081 207 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 207 A C 1.759 179.325 177.584 -0.031 0.000 1.158 207 A CA 0.677 52.697 52.037 -0.028 0.000 0.724 207 A CB -0.230 18.758 19.000 -0.019 0.000 0.826 207 A HN 0.280 nan 8.150 nan 0.000 0.463 208 D N -1.320 119.068 120.400 -0.021 0.000 2.349 208 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 208 D C 1.448 177.737 176.300 -0.020 0.000 1.063 208 D CA 0.236 54.225 54.000 -0.018 0.000 0.847 208 D CB 0.272 41.067 40.800 -0.009 0.000 0.933 208 D HN 0.401 nan 8.370 nan 0.000 0.513 209 R N 0.554 121.038 120.500 -0.027 0.000 2.541 209 R HA 0.112 4.452 4.340 -0.000 0.000 0.332 209 R C 0.452 176.715 176.300 -0.062 0.000 0.951 209 R CA 0.210 56.304 56.100 -0.011 0.000 1.136 209 R CB 0.881 31.199 30.300 0.030 0.000 1.449 209 R HN -0.108 nan 8.270 nan 0.000 0.531 210 V N 0.549 120.373 119.914 -0.149 0.000 3.578 210 V HA 0.252 4.372 4.120 -0.000 0.000 0.290 210 V C 1.119 177.120 176.094 -0.154 0.000 1.376 210 V CA 0.448 62.583 62.300 -0.276 0.000 1.083 210 V CB 0.550 32.141 31.823 -0.387 0.000 0.911 210 V HN 0.314 nan 8.190 nan 0.000 0.433 211 G N 0.628 109.374 108.800 -0.090 0.000 2.368 211 G HA2 0.296 4.256 3.960 -0.000 0.000 0.233 211 G HA3 0.296 4.256 3.960 -0.000 0.000 0.233 211 G C -0.797 174.060 174.900 -0.072 0.000 1.267 211 G CA 0.653 45.711 45.100 -0.071 0.000 0.873 211 G HN 0.244 nan 8.290 nan 0.000 0.539 212 I N -0.486 120.046 120.570 -0.063 0.000 2.897 212 I HA 0.266 4.436 4.170 -0.000 0.000 0.299 212 I C 0.440 176.535 176.117 -0.037 0.000 1.527 212 I CA -0.481 60.787 61.300 -0.053 0.000 0.979 212 I CB 1.901 39.858 38.000 -0.071 0.000 1.360 212 I HN 0.651 nan 8.210 nan 0.000 0.495 213 T N 3.471 118.010 114.554 -0.026 0.000 2.734 213 T HA 0.165 4.515 4.350 -0.000 0.000 0.314 213 T C 1.212 175.903 174.700 -0.015 0.000 1.057 213 T CA -0.427 61.663 62.100 -0.017 0.000 1.047 213 T CB 0.512 69.374 68.868 -0.011 0.000 0.991 213 T HN 0.473 nan 8.240 nan 0.000 0.540 214 R N 0.609 121.103 120.500 -0.010 0.000 2.235 214 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 214 R C 2.457 178.756 176.300 -0.003 0.000 1.059 214 R CA 1.055 57.151 56.100 -0.007 0.000 0.997 214 R CB -0.532 29.765 30.300 -0.005 0.000 0.884 214 R HN 0.796 nan 8.270 nan 0.000 0.462 215 S N -0.529 115.170 115.700 -0.002 0.000 2.470 215 S HA -0.052 4.417 4.470 -0.000 0.000 0.225 215 S C 1.946 176.550 174.600 0.006 0.000 1.006 215 S CA 0.775 58.976 58.200 0.003 0.000 0.934 215 S CB -0.116 63.086 63.200 0.003 0.000 0.778 215 S HN 0.158 nan 8.310 nan 0.000 0.517 216 V N -1.153 118.763 119.914 0.004 0.000 2.949 216 V HA 0.341 4.461 4.120 -0.000 0.000 0.245 216 V C 2.030 178.133 176.094 0.014 0.000 1.086 216 V CA 0.213 62.518 62.300 0.009 0.000 1.097 216 V CB -0.876 30.948 31.823 0.002 0.000 0.762 216 V HN 0.323 nan 8.190 nan 0.000 0.470 217 I N 0.431 121.005 120.570 0.007 0.000 2.546 217 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 217 I C 2.355 178.482 176.117 0.016 0.000 1.163 217 I CA 1.044 62.352 61.300 0.013 0.000 1.457 217 I CB -0.050 37.949 38.000 -0.001 0.000 1.092 217 I HN 0.108 nan 8.210 nan 0.000 0.434 218 V N 0.722 120.643 119.914 0.011 0.000 2.358 218 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 218 V C 1.999 178.105 176.094 0.020 0.000 1.047 218 V CA 1.724 64.031 62.300 0.012 0.000 1.035 218 V CB -0.610 31.218 31.823 0.008 0.000 0.658 218 V HN 0.442 nan 8.190 nan 0.000 0.452 219 N N -0.088 118.625 118.700 0.022 0.000 2.416 219 N HA 0.060 4.800 4.740 -0.000 0.000 0.177 219 N C 1.691 177.224 175.510 0.038 0.000 1.036 219 N CA 1.168 54.234 53.050 0.025 0.000 0.901 219 N CB -0.017 38.483 38.487 0.022 0.000 0.976 219 N HN 0.468 nan 8.380 nan 0.000 0.444 220 A N 0.245 123.094 122.820 0.049 0.000 1.898 220 A HA 0.019 4.338 4.320 -0.000 0.000 0.214 220 A C 1.952 179.590 177.584 0.090 0.000 1.183 220 A CA 0.715 52.797 52.037 0.075 0.000 0.622 220 A CB -0.379 18.677 19.000 0.092 0.000 0.824 220 A HN 0.120 nan 8.150 nan 0.000 0.444 221 L N -0.080 121.191 121.223 0.080 0.000 2.291 221 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 221 L C 2.423 179.316 176.870 0.039 0.000 1.120 221 L CA 1.124 56.010 54.840 0.076 0.000 0.799 221 L CB -0.650 41.433 42.059 0.041 0.000 0.925 221 L HN 0.290 nan 8.230 nan 0.000 0.446 222 R N -0.407 120.111 120.500 0.031 0.000 2.096 222 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 222 R C 2.044 178.354 176.300 0.016 0.000 1.127 222 R CA 1.086 57.197 56.100 0.019 0.000 0.968 222 R CB -0.176 30.134 30.300 0.018 0.000 0.861 222 R HN 0.412 nan 8.270 nan 0.000 0.440 223 K N 0.398 120.814 120.400 0.027 0.000 2.137 223 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 223 K C 1.979 178.583 176.600 0.007 0.000 1.052 223 K CA 0.638 56.938 56.287 0.023 0.000 0.961 223 K CB 0.022 32.544 32.500 0.038 0.000 0.741 223 K HN 0.082 nan 8.250 nan 0.000 0.452 224 L N 0.704 121.929 121.223 0.002 0.000 2.622 224 L HA -0.052 4.288 4.340 -0.000 0.000 0.233 224 L C 2.058 178.869 176.870 -0.097 0.000 1.156 224 L CA 0.772 55.566 54.840 -0.077 0.000 0.866 224 L CB -0.191 41.794 42.059 -0.125 0.000 0.980 224 L HN 0.204 nan 8.230 nan 0.000 0.448 225 E N -0.071 120.103 120.200 -0.043 0.000 2.134 225 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 225 E C 2.293 178.876 176.600 -0.028 0.000 0.937 225 E CA 0.810 57.188 56.400 -0.038 0.000 0.874 225 E CB 0.198 29.888 29.700 -0.016 0.000 0.853 225 E HN 0.385 nan 8.360 nan 0.000 0.471 226 S N 0.686 116.378 115.700 -0.014 0.000 2.419 226 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 226 S C 2.073 176.667 174.600 -0.010 0.000 1.016 226 S CA 0.907 59.102 58.200 -0.008 0.000 0.974 226 S CB -0.102 63.098 63.200 -0.001 0.000 0.786 226 S HN 0.303 nan 8.310 nan 0.000 0.492 227 A N 1.299 124.110 122.820 -0.015 0.000 2.014 227 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 227 A C 1.883 179.452 177.584 -0.026 0.000 1.163 227 A CA 0.988 53.016 52.037 -0.015 0.000 0.652 227 A CB -1.056 17.937 19.000 -0.012 0.000 0.808 227 A HN 1.600 nan 8.150 nan 0.000 0.449 228 G N -2.573 106.200 108.800 -0.044 0.000 2.143 228 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.175 228 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.175 228 G C 0.600 175.455 174.900 -0.075 0.000 1.004 228 G CA 0.266 45.340 45.100 -0.044 0.000 0.671 228 G HN 0.587 nan 8.290 nan 0.000 0.512 229 V N 0.226 120.057 119.914 -0.138 0.000 2.992 229 V HA 0.398 4.518 4.120 -0.000 0.000 0.250 229 V C 1.212 177.128 176.094 -0.296 0.000 1.090 229 V CA 1.895 64.050 62.300 -0.242 0.000 1.101 229 V CB -0.097 31.477 31.823 -0.416 0.000 0.743 229 V HN 0.805 nan 8.190 nan 0.000 0.468 230 I N -1.392 119.045 120.570 -0.221 0.000 2.865 230 I HA 0.717 4.887 4.170 -0.000 0.000 0.302 230 I C -0.698 175.372 176.117 -0.077 0.000 1.140 230 I CA -0.797 60.417 61.300 -0.142 0.000 1.021 230 I CB 2.336 40.278 38.000 -0.096 0.000 1.233 230 I HN 0.211 nan 8.210 nan 0.000 0.427 231 E N 2.729 122.892 120.200 -0.062 0.000 2.244 231 E HA 0.758 5.108 4.350 -0.000 0.000 0.266 231 E C -1.304 175.260 176.600 -0.060 0.000 0.914 231 E CA -0.913 55.466 56.400 -0.035 0.000 0.794 231 E CB 1.980 31.681 29.700 0.003 0.000 1.210 231 E HN 0.737 nan 8.360 nan 0.000 0.414 232 S N 1.878 117.569 115.700 -0.016 0.000 2.775 232 S HA 0.423 4.893 4.470 -0.000 0.000 0.277 232 S C -0.622 174.017 174.600 0.066 0.000 1.156 232 S CA -1.019 57.173 58.200 -0.013 0.000 1.081 232 S CB 1.133 64.314 63.200 -0.030 0.000 1.054 232 S HN 0.604 nan 8.310 nan 0.000 0.482 233 R N 1.766 122.371 120.500 0.176 0.000 2.459 233 R HA 0.681 5.021 4.340 -0.000 0.000 0.281 233 R C 0.452 176.819 176.300 0.111 0.000 1.050 233 R CA 0.023 56.222 56.100 0.164 0.000 1.055 233 R CB 0.967 31.399 30.300 0.219 0.000 1.045 233 R HN 0.760 nan 8.270 nan 0.000 0.495 234 S N 1.946 117.683 115.700 0.061 0.000 3.798 234 S HA 0.194 4.664 4.470 -0.000 0.000 0.185 234 S C -0.691 173.926 174.600 0.028 0.000 0.882 234 S CA -0.487 57.736 58.200 0.039 0.000 1.488 234 S CB -0.177 63.038 63.200 0.025 0.000 0.639 234 S HN 0.566 nan 8.310 nan 0.000 0.687 235 L N 1.773 123.006 121.223 0.015 0.000 3.443 235 L HA -0.084 4.256 4.340 -0.000 0.000 0.564 235 L C -0.058 176.818 176.870 0.009 0.000 1.010 235 L CA 1.083 55.928 54.840 0.008 0.000 1.131 235 L CB -1.336 40.723 42.059 0.000 0.000 1.030 235 L HN 0.596 nan 8.230 nan 0.000 0.641 236 G N 5.846 114.651 108.800 0.009 0.000 3.881 236 G HA2 0.393 4.353 3.960 -0.000 0.000 0.319 236 G HA3 0.393 4.353 3.960 -0.000 0.000 0.319 236 G C 0.798 175.701 174.900 0.005 0.000 1.472 236 G CA -0.256 44.849 45.100 0.009 0.000 0.851 236 G HN 0.427 nan 8.290 nan 0.000 0.495 237 M N 0.073 119.674 119.600 0.002 0.000 2.530 237 M HA -0.008 4.472 4.480 -0.000 0.000 0.261 237 M C 1.927 178.228 176.300 0.002 0.000 1.067 237 M CA 0.965 56.266 55.300 0.001 0.000 1.071 237 M CB -0.409 32.191 32.600 -0.001 0.000 1.405 237 M HN 0.383 nan 8.290 nan 0.000 0.478 238 K N 0.317 120.719 120.400 0.003 0.000 2.409 238 K HA 0.407 4.727 4.320 -0.000 0.000 0.237 238 K C 0.908 177.513 176.600 0.007 0.000 1.083 238 K CA 1.275 57.565 56.287 0.005 0.000 0.914 238 K CB -0.269 32.235 32.500 0.006 0.000 1.300 238 K HN 0.240 nan 8.250 nan 0.000 0.454 239 G N -1.456 107.352 108.800 0.013 0.000 2.911 239 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 239 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 239 G C -1.407 173.509 174.900 0.026 0.000 1.283 239 G CA 0.005 45.114 45.100 0.016 0.000 0.805 239 G HN 0.223 nan 8.290 nan 0.000 0.548 240 T N -1.425 113.147 114.554 0.030 0.000 2.991 240 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 240 T C -1.629 173.111 174.700 0.067 0.000 1.015 240 T CA -0.542 61.587 62.100 0.048 0.000 1.007 240 T CB 1.113 69.991 68.868 0.018 0.000 1.034 240 T HN 0.856 nan 8.240 nan 0.000 0.446 241 Y N 4.971 125.252 120.300 -0.032 0.000 2.387 241 Y HA 0.812 5.362 4.550 -0.000 0.000 0.330 241 Y C -1.294 174.584 175.900 -0.037 0.000 1.133 241 Y CA -1.073 57.007 58.100 -0.034 0.000 1.152 241 Y CB 1.085 39.532 38.460 -0.022 0.000 1.215 241 Y HN 0.704 nan 8.280 nan 0.000 0.466 242 I N 5.167 125.122 120.570 -1.026 0.000 2.644 242 I HA 0.341 4.510 4.170 -0.000 0.000 0.291 242 I C -1.309 174.395 176.117 -0.688 0.000 1.180 242 I CA -0.579 60.325 61.300 -0.660 0.000 1.040 242 I CB 2.195 39.963 38.000 -0.388 0.000 1.255 242 I HN 0.655 nan 8.210 nan 0.000 0.422 243 K N 5.134 125.280 120.400 -0.423 0.000 2.324 243 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 243 K C -1.435 175.128 176.600 -0.063 0.000 0.932 243 K CA -0.630 55.533 56.287 -0.207 0.000 0.799 243 K CB 1.959 34.386 32.500 -0.123 0.000 1.154 243 K HN 0.331 nan 8.250 nan 0.000 0.425 244 V N 6.832 126.761 119.914 0.025 0.000 2.267 244 V HA 0.052 4.172 4.120 -0.000 0.000 0.254 244 V C 1.076 177.185 176.094 0.025 0.000 1.144 244 V CA -0.297 62.038 62.300 0.059 0.000 0.992 244 V CB 0.203 32.161 31.823 0.225 0.000 1.199 244 V HN 0.836 nan 8.190 nan 0.000 0.493 245 L N 2.783 123.994 121.223 -0.020 0.000 2.013 245 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 245 L C 1.317 178.198 176.870 0.018 0.000 1.073 245 L CA 1.588 56.427 54.840 -0.002 0.000 0.753 245 L CB -0.646 41.403 42.059 -0.017 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.432 246 N N -0.162 118.546 118.700 0.014 0.000 2.520 246 N HA 0.008 4.748 4.740 -0.000 0.000 0.273 246 N C 0.989 176.552 175.510 0.088 0.000 1.155 246 N CA 0.255 53.335 53.050 0.051 0.000 0.967 246 N CB 0.421 38.942 38.487 0.056 0.000 1.092 246 N HN 0.280 nan 8.380 nan 0.000 0.457 247 N N 1.338 120.082 118.700 0.073 0.000 2.331 247 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 247 N C 0.868 176.419 175.510 0.068 0.000 1.019 247 N CA 0.813 53.904 53.050 0.069 0.000 0.881 247 N CB 0.229 38.745 38.487 0.049 0.000 0.972 247 N HN 0.305 nan 8.380 nan 0.000 0.435 248 K N -0.449 119.995 120.400 0.073 0.000 2.305 248 K HA 0.051 4.370 4.320 -0.000 0.000 0.199 248 K C 1.294 177.917 176.600 0.037 0.000 1.047 248 K CA 0.361 56.673 56.287 0.043 0.000 0.976 248 K CB -0.139 32.385 32.500 0.040 0.000 0.765 248 K HN 0.183 nan 8.250 nan 0.000 0.474 249 F N 1.293 121.203 119.950 -0.067 0.000 2.102 249 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 249 F C 1.416 177.127 175.800 -0.149 0.000 1.105 249 F CA 1.424 59.349 58.000 -0.123 0.000 1.239 249 F CB -0.229 38.673 39.000 -0.162 0.000 0.991 249 F HN -0.119 nan 8.300 nan 0.000 0.474 250 L N -0.121 120.972 121.223 -0.216 0.000 2.012 250 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 250 L C 2.475 179.198 176.870 -0.245 0.000 1.073 250 L CA 1.439 56.113 54.840 -0.277 0.000 0.748 250 L CB -0.792 41.257 42.059 -0.017 0.000 0.891 250 L HN 0.194 nan 8.230 nan 0.000 0.431 251 I N -0.384 120.103 120.570 -0.140 0.000 2.286 251 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 251 I C 2.580 178.615 176.117 -0.136 0.000 1.115 251 I CA 1.277 62.515 61.300 -0.104 0.000 1.392 251 I CB -0.407 37.559 38.000 -0.057 0.000 1.065 251 I HN 0.198 nan 8.210 nan 0.000 0.418 252 E N -0.270 119.823 120.200 -0.178 0.000 2.150 252 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 252 E C 2.128 178.587 176.600 -0.235 0.000 0.985 252 E CA 1.010 57.301 56.400 -0.182 0.000 0.814 252 E CB -0.281 29.315 29.700 -0.172 0.000 0.752 252 E HN 0.331 nan 8.360 nan 0.000 0.466 253 L N 1.465 122.466 121.223 -0.370 0.000 2.168 253 L HA -0.015 4.325 4.340 -0.000 0.000 0.203 253 L C 2.047 178.790 176.870 -0.210 0.000 1.078 253 L CA 1.450 56.065 54.840 -0.376 0.000 0.780 253 L CB -0.369 41.283 42.059 -0.679 0.000 0.939 253 L HN -0.049 nan 8.230 nan 0.000 0.451 254 E N -0.101 119.992 120.200 -0.178 0.000 2.510 254 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 254 E C 0.902 177.452 176.600 -0.083 0.000 1.072 254 E CA 0.289 56.627 56.400 -0.102 0.000 0.883 254 E CB -0.195 29.457 29.700 -0.078 0.000 0.818 254 E HN 0.609 nan 8.360 nan 0.000 0.548 255 N N 0.083 118.725 118.700 -0.097 0.000 1.759 255 N HA 0.043 4.783 4.740 -0.000 0.000 0.238 255 N C 0.602 176.079 175.510 -0.055 0.000 1.121 255 N CA -0.259 52.748 53.050 -0.071 0.000 1.044 255 N CB -0.327 38.114 38.487 -0.075 0.000 1.412 255 N HN 0.146 nan 8.380 nan 0.000 0.473 256 L N 0.000 121.193 121.223 -0.050 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 256 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502