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 2pmu_1_F DATA FIRST_RESID 148 DATA SEQUENCE NVRLTFADIE LDEETHEVWK AGQPVSLSPT EFTLLRYFVI NAGTVLSKPK DATA SEQUENCE ILDHVWXXXX XXDVNVVESY VSYLRRKIDT GEKRLLHTLR GVGYVLREP 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 148 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.560 175.510 0.083 0.000 1.280 148 N CA 0.000 53.087 53.050 0.062 0.000 0.885 148 N CB 0.000 38.521 38.487 0.056 0.000 1.341 149 V N 1.765 121.727 119.914 0.080 0.000 2.278 149 V HA -0.150 3.970 4.120 0.000 0.000 0.251 149 V C 1.039 177.205 176.094 0.120 0.000 1.062 149 V CA 1.921 64.279 62.300 0.098 0.000 1.038 149 V CB -0.198 31.671 31.823 0.077 0.000 0.646 149 V HN 0.525 nan 8.190 nan 0.000 0.447 150 R N 0.109 120.667 120.500 0.096 0.000 2.294 150 R HA 0.535 4.875 4.340 0.000 0.000 0.319 150 R C -1.247 175.107 176.300 0.090 0.000 0.984 150 R CA -0.665 55.495 56.100 0.100 0.000 0.861 150 R CB 1.262 31.596 30.300 0.057 0.000 1.104 150 R HN 0.396 nan 8.270 nan 0.000 0.451 151 L N 3.388 124.675 121.223 0.108 0.000 2.386 151 L HA 0.592 4.932 4.340 0.000 0.000 0.271 151 L C -1.392 175.534 176.870 0.092 0.000 0.993 151 L CA 0.046 54.937 54.840 0.084 0.000 0.819 151 L CB 2.597 44.695 42.059 0.064 0.000 1.294 151 L HN 0.778 nan 8.230 nan 0.000 0.414 152 T N 3.391 118.000 114.554 0.091 0.000 2.923 152 T HA 0.580 4.930 4.350 0.000 0.000 0.311 152 T C -1.535 173.269 174.700 0.173 0.000 1.183 152 T CA -0.411 61.754 62.100 0.109 0.000 1.020 152 T CB 1.547 70.450 68.868 0.059 0.000 1.165 152 T HN 0.409 nan 8.240 nan 0.000 0.482 153 F N 2.019 121.976 119.950 0.013 0.000 2.574 153 F HA 0.652 5.179 4.527 -0.001 0.000 0.313 153 F C 0.452 176.259 175.800 0.011 0.000 1.130 153 F CA 0.469 58.474 58.000 0.008 0.000 0.936 153 F CB 0.798 39.801 39.000 0.006 0.000 1.219 153 F HN 1.113 nan 8.300 nan 0.000 0.445 154 A N 4.171 126.512 122.820 -0.797 0.000 5.391 154 A HA -0.338 3.982 4.320 0.000 0.000 0.315 154 A C 0.795 178.246 177.584 -0.222 0.000 1.874 154 A CA 1.777 53.457 52.037 -0.595 0.000 0.714 154 A CB -1.940 16.621 19.000 -0.731 0.000 1.335 154 A HN 1.231 nan 8.150 nan 0.000 0.382 155 D N 0.143 120.471 120.400 -0.120 0.000 2.525 155 D HA 0.457 5.098 4.640 0.000 0.000 0.229 155 D C 0.081 176.407 176.300 0.044 0.000 1.202 155 D CA 0.081 54.064 54.000 -0.029 0.000 0.828 155 D CB -0.628 40.159 40.800 -0.021 0.000 1.008 155 D HN 0.603 nan 8.370 nan 0.000 0.493 156 I N 0.655 121.271 120.570 0.076 0.000 2.359 156 I HA 0.288 4.458 4.170 0.000 0.000 0.294 156 I C 0.078 176.284 176.117 0.149 0.000 0.987 156 I CA -0.568 60.812 61.300 0.135 0.000 1.225 156 I CB 1.354 39.454 38.000 0.165 0.000 1.366 156 I HN -0.173 nan 8.210 nan 0.000 0.466 157 E N 6.488 126.815 120.200 0.211 0.000 2.272 157 E HA 0.638 4.988 4.350 0.000 0.000 0.269 157 E C -1.576 175.232 176.600 0.345 0.000 0.877 157 E CA -0.799 55.753 56.400 0.254 0.000 0.755 157 E CB 2.834 32.694 29.700 0.266 0.000 1.192 157 E HN 0.255 nan 8.360 nan 0.000 0.422 158 L N 1.796 123.183 121.223 0.273 0.000 2.381 158 L HA 0.388 4.728 4.340 0.000 0.000 0.268 158 L C -0.689 176.401 176.870 0.367 0.000 0.997 158 L CA -0.600 54.415 54.840 0.292 0.000 0.818 158 L CB 1.785 43.869 42.059 0.042 0.000 1.310 158 L HN 0.470 nan 8.230 nan 0.000 0.416 159 D N 1.780 122.453 120.400 0.455 0.000 2.461 159 D HA 0.182 4.822 4.640 0.000 0.000 0.240 159 D C 0.402 176.914 176.300 0.353 0.000 1.094 159 D CA -0.206 54.016 54.000 0.370 0.000 0.868 159 D CB 1.326 42.362 40.800 0.394 0.000 1.062 159 D HN 0.669 nan 8.370 nan 0.000 0.530 160 E N 2.109 122.515 120.200 0.343 0.000 2.204 160 E HA -0.214 4.137 4.350 0.000 0.000 0.195 160 E C 1.007 177.768 176.600 0.268 0.000 0.990 160 E CA 0.794 57.401 56.400 0.345 0.000 0.821 160 E CB 0.466 30.335 29.700 0.282 0.000 0.750 160 E HN 0.441 nan 8.360 nan 0.000 0.477 161 E N 0.781 121.086 120.200 0.175 0.000 2.051 161 E HA -0.066 4.285 4.350 0.000 0.000 0.189 161 E C 1.653 178.271 176.600 0.030 0.000 0.979 161 E CA 1.375 57.828 56.400 0.088 0.000 0.803 161 E CB -0.058 29.683 29.700 0.068 0.000 0.761 161 E HN 0.024 nan 8.360 nan 0.000 0.451 162 T N -0.399 114.193 114.554 0.064 0.000 3.081 162 T HA 0.045 4.395 4.350 0.000 0.000 0.250 162 T C -0.355 174.326 174.700 -0.032 0.000 1.100 162 T CA 0.472 62.574 62.100 0.004 0.000 1.038 162 T CB -0.186 68.713 68.868 0.051 0.000 0.962 162 T HN 0.264 nan 8.240 nan 0.000 0.516 163 H N 1.356 120.242 119.070 -0.307 0.000 2.861 163 H HA -0.119 4.436 4.556 -0.001 0.000 0.289 163 H C 0.193 175.353 175.328 -0.281 0.000 1.176 163 H CA 0.149 55.783 56.048 -0.690 0.000 1.146 163 H CB -2.078 27.147 29.762 -0.895 0.000 1.330 163 H HN 0.555 nan 8.280 nan 0.000 0.379 164 E N -0.027 120.157 120.200 -0.027 0.000 2.366 164 E HA 0.443 4.793 4.350 0.000 0.000 0.266 164 E C 0.029 176.526 176.600 -0.170 0.000 1.051 164 E CA -0.255 56.008 56.400 -0.228 0.000 0.884 164 E CB 1.604 31.095 29.700 -0.348 0.000 1.006 164 E HN 0.044 nan 8.360 nan 0.000 0.417 165 V N 3.025 122.672 119.914 -0.446 0.000 2.841 165 V HA 0.423 4.543 4.120 0.000 0.000 0.310 165 V C -0.864 174.994 176.094 -0.393 0.000 1.090 165 V CA -1.022 61.177 62.300 -0.168 0.000 0.930 165 V CB 1.693 33.518 31.823 0.005 0.000 1.014 165 V HN 0.640 nan 8.190 nan 0.000 0.425 166 W N 2.202 123.543 121.300 0.069 0.000 2.936 166 W HA 0.692 5.352 4.660 0.000 0.000 0.338 166 W C -0.679 175.862 176.519 0.037 0.000 1.121 166 W CA -0.991 56.382 57.345 0.048 0.000 1.209 166 W CB 2.673 32.157 29.460 0.040 0.000 1.420 166 W HN 0.479 nan 8.180 nan 0.000 0.516 167 K N 0.988 121.534 120.400 0.244 0.000 2.507 167 K HA 0.539 4.859 4.320 0.000 0.000 0.252 167 K C -0.027 176.650 176.600 0.128 0.000 0.943 167 K CA 0.106 56.482 56.287 0.148 0.000 0.808 167 K CB 1.356 33.910 32.500 0.091 0.000 1.142 167 K HN 0.627 nan 8.250 nan 0.000 0.426 168 A N 3.365 126.241 122.820 0.093 0.000 2.822 168 A HA -0.000 4.320 4.320 0.000 0.000 0.287 168 A C 1.287 178.916 177.584 0.076 0.000 1.479 168 A CA 1.768 53.841 52.037 0.061 0.000 0.779 168 A CB -2.378 16.649 19.000 0.046 0.000 1.022 168 A HN 2.193 nan 8.150 nan 0.000 0.532 169 G N -2.920 105.944 108.800 0.107 0.000 2.179 169 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 169 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 169 G C -0.073 174.966 174.900 0.232 0.000 0.977 169 G CA 0.832 45.987 45.100 0.091 0.000 0.641 169 G HN 1.434 nan 8.290 nan 0.000 0.533 170 Q N 0.956 120.914 119.800 0.264 0.000 2.256 170 Q HA 0.460 4.800 4.340 0.000 0.000 0.257 170 Q C -2.481 173.668 176.000 0.249 0.000 0.936 170 Q CA -2.020 53.933 55.803 0.249 0.000 0.903 170 Q CB 2.335 31.148 28.738 0.125 0.000 1.263 170 Q HN 0.301 nan 8.270 nan 0.000 0.440 171 P HA 0.154 nan 4.420 nan 0.000 0.271 171 P C -0.597 176.613 177.300 -0.151 0.000 1.218 171 P CA -0.160 62.797 63.100 -0.238 0.000 0.780 171 P CB 0.846 32.428 31.700 -0.197 0.000 0.901 172 V N 1.573 121.352 119.914 -0.225 0.000 2.686 172 V HA 0.291 4.412 4.120 0.000 0.000 0.306 172 V C 0.140 176.162 176.094 -0.120 0.000 1.065 172 V CA -0.546 61.689 62.300 -0.108 0.000 0.894 172 V CB 1.952 33.746 31.823 -0.049 0.000 1.004 172 V HN 0.618 nan 8.190 nan 0.000 0.424 173 S N 5.971 121.630 115.700 -0.069 0.000 2.438 173 S HA 0.743 5.213 4.470 0.000 0.000 0.293 173 S C -0.795 173.804 174.600 -0.001 0.000 1.141 173 S CA -0.435 57.736 58.200 -0.049 0.000 1.080 173 S CB 0.093 63.266 63.200 -0.045 0.000 0.978 173 S HN 0.550 nan 8.310 nan 0.000 0.479 174 L N 4.035 125.279 121.223 0.035 0.000 2.342 174 L HA 0.534 4.875 4.340 0.000 0.000 0.271 174 L C 0.640 177.571 176.870 0.101 0.000 1.008 174 L CA -0.928 53.968 54.840 0.094 0.000 0.818 174 L CB 2.271 44.429 42.059 0.163 0.000 1.296 174 L HN 0.778 nan 8.230 nan 0.000 0.427 175 S N 1.186 116.961 115.700 0.124 0.000 2.608 175 S HA 0.258 4.728 4.470 0.000 0.000 0.261 175 S C -1.978 172.713 174.600 0.152 0.000 1.314 175 S CA -0.938 57.338 58.200 0.127 0.000 0.992 175 S CB 0.875 64.176 63.200 0.167 0.000 0.935 175 S HN 0.427 nan 8.310 nan 0.000 0.564 176 P HA -0.073 nan 4.420 nan 0.000 0.216 176 P C 1.449 178.789 177.300 0.066 0.000 1.153 176 P CA 1.521 64.691 63.100 0.117 0.000 0.858 176 P CB -0.298 31.436 31.700 0.056 0.000 0.789 177 T N -0.691 113.856 114.554 -0.013 0.000 2.777 177 T HA -0.135 4.215 4.350 0.000 0.000 0.266 177 T C 1.619 176.227 174.700 -0.153 0.000 1.040 177 T CA 1.248 63.190 62.100 -0.264 0.000 1.141 177 T CB -0.654 67.910 68.868 -0.507 0.000 0.868 177 T HN 0.309 nan 8.240 nan 0.000 0.444 178 E N 0.127 120.410 120.200 0.139 0.000 2.085 178 E HA -0.119 4.232 4.350 0.000 0.000 0.194 178 E C 1.829 178.496 176.600 0.111 0.000 0.994 178 E CA 0.989 57.517 56.400 0.213 0.000 0.801 178 E CB -0.247 29.619 29.700 0.278 0.000 0.743 178 E HN 0.475 nan 8.360 nan 0.000 0.453 179 F N 1.493 121.425 119.950 -0.032 0.000 2.102 179 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 179 F C 2.397 178.117 175.800 -0.135 0.000 1.105 179 F CA 1.670 59.609 58.000 -0.102 0.000 1.239 179 F CB -0.384 38.506 39.000 -0.184 0.000 0.991 179 F HN -0.111 nan 8.300 nan 0.000 0.474 180 T N 1.437 116.008 114.554 0.028 0.000 2.684 180 T HA -0.236 4.114 4.350 0.000 0.000 0.267 180 T C 1.825 176.404 174.700 -0.202 0.000 1.036 180 T CA 1.664 63.699 62.100 -0.109 0.000 1.148 180 T CB -0.652 68.103 68.868 -0.189 0.000 0.863 180 T HN 0.232 nan 8.240 nan 0.000 0.436 181 L N 0.981 122.075 121.223 -0.215 0.000 2.017 181 L HA 0.050 4.391 4.340 0.000 0.000 0.208 181 L C 2.196 179.068 176.870 0.003 0.000 1.073 181 L CA 1.503 56.252 54.840 -0.151 0.000 0.745 181 L CB -0.938 41.086 42.059 -0.058 0.000 0.894 181 L HN 0.186 nan 8.230 nan 0.000 0.432 182 L N -0.193 121.036 121.223 0.009 0.000 2.046 182 L HA -0.200 4.140 4.340 0.000 0.000 0.208 182 L C 2.743 179.569 176.870 -0.072 0.000 1.077 182 L CA 1.934 56.799 54.840 0.042 0.000 0.747 182 L CB -0.762 41.246 42.059 -0.085 0.000 0.896 182 L HN 0.366 nan 8.230 nan 0.000 0.432 183 R N -1.974 118.363 120.500 -0.272 0.000 2.091 183 R HA -0.261 4.079 4.340 0.000 0.000 0.238 183 R C 2.378 178.627 176.300 -0.086 0.000 1.136 183 R CA 1.940 57.883 56.100 -0.262 0.000 0.959 183 R CB -0.623 29.470 30.300 -0.345 0.000 0.856 183 R HN 0.480 nan 8.270 nan 0.000 0.437 184 Y N 0.432 120.598 120.300 -0.224 0.000 2.145 184 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 184 Y C 1.768 177.523 175.900 -0.242 0.000 1.145 184 Y CA 1.592 59.537 58.100 -0.258 0.000 1.148 184 Y CB -0.598 37.645 38.460 -0.361 0.000 0.981 184 Y HN -0.012 nan 8.280 nan 0.000 0.507 185 F N -0.898 118.951 119.950 -0.168 0.000 2.095 185 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 185 F C 2.515 178.141 175.800 -0.289 0.000 1.104 185 F CA 1.764 59.615 58.000 -0.248 0.000 1.232 185 F CB -1.254 37.650 39.000 -0.160 0.000 0.987 185 F HN -0.152 nan 8.300 nan 0.000 0.475 186 V N 0.257 120.155 119.914 -0.027 0.000 2.343 186 V HA -0.288 3.832 4.120 0.000 0.000 0.247 186 V C 2.304 178.336 176.094 -0.105 0.000 1.051 186 V CA 1.763 64.009 62.300 -0.089 0.000 1.036 186 V CB -0.624 31.185 31.823 -0.024 0.000 0.654 186 V HN 0.292 nan 8.190 nan 0.000 0.451 187 I N 0.342 120.845 120.570 -0.112 0.000 2.493 187 I HA -0.143 4.027 4.170 0.000 0.000 0.254 187 I C 1.375 177.401 176.117 -0.152 0.000 1.160 187 I CA 1.196 62.436 61.300 -0.100 0.000 1.445 187 I CB -0.242 37.712 38.000 -0.077 0.000 1.086 187 I HN 0.355 nan 8.210 nan 0.000 0.433 188 N N 1.434 119.988 118.700 -0.244 0.000 2.321 188 N HA 0.247 4.987 4.740 0.000 0.000 0.242 188 N C 0.099 175.482 175.510 -0.210 0.000 1.141 188 N CA -0.033 52.857 53.050 -0.267 0.000 0.864 188 N CB 0.603 38.805 38.487 -0.476 0.000 1.100 188 N HN 0.090 nan 8.380 nan 0.000 0.510 189 A N -0.078 122.609 122.820 -0.222 0.000 2.567 189 A HA 0.364 4.684 4.320 0.000 0.000 0.240 189 A C 1.476 178.939 177.584 -0.202 0.000 1.053 189 A CA 1.134 52.962 52.037 -0.348 0.000 0.755 189 A CB -0.261 18.428 19.000 -0.518 0.000 0.978 189 A HN 0.519 nan 8.150 nan 0.000 0.507 190 G N 2.049 110.737 108.800 -0.187 0.000 2.225 190 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 190 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 190 G C 0.417 175.284 174.900 -0.055 0.000 0.988 190 G CA 0.555 45.609 45.100 -0.077 0.000 0.625 190 G HN 1.278 nan 8.290 nan 0.000 0.527 191 T N 1.313 115.824 114.554 -0.071 0.000 2.799 191 T HA 0.540 4.890 4.350 0.000 0.000 0.286 191 T C 0.426 175.111 174.700 -0.024 0.000 0.973 191 T CA -0.320 61.745 62.100 -0.058 0.000 1.035 191 T CB 2.413 71.223 68.868 -0.097 0.000 0.932 191 T HN 0.427 nan 8.240 nan 0.000 0.469 192 V N 5.405 125.315 119.914 -0.006 0.000 2.470 192 V HA 0.258 4.378 4.120 0.000 0.000 0.276 192 V C 0.031 176.145 176.094 0.033 0.000 1.040 192 V CA -0.297 62.020 62.300 0.028 0.000 1.008 192 V CB 0.154 31.985 31.823 0.013 0.000 0.990 192 V HN 0.669 nan 8.190 nan 0.000 0.477 193 L N 5.545 126.824 121.223 0.093 0.000 2.298 193 L HA 0.471 4.811 4.340 0.000 0.000 0.284 193 L C 0.625 177.581 176.870 0.144 0.000 1.013 193 L CA -0.210 54.685 54.840 0.093 0.000 0.824 193 L CB 1.908 44.000 42.059 0.056 0.000 1.221 193 L HN 0.773 nan 8.230 nan 0.000 0.418 194 S N 2.232 117.991 115.700 0.098 0.000 2.600 194 S HA 0.231 4.701 4.470 0.000 0.000 0.265 194 S C 0.928 175.616 174.600 0.146 0.000 1.325 194 S CA -0.487 57.765 58.200 0.086 0.000 1.002 194 S CB 1.295 64.529 63.200 0.056 0.000 0.921 194 S HN 0.652 nan 8.310 nan 0.000 0.554 195 K N 1.079 121.557 120.400 0.131 0.000 2.026 195 K HA -0.010 4.310 4.320 0.000 0.000 0.208 195 K C -0.874 175.800 176.600 0.123 0.000 1.048 195 K CA 1.476 57.864 56.287 0.169 0.000 0.929 195 K CB -1.360 31.224 32.500 0.140 0.000 0.713 195 K HN 0.493 nan 8.250 nan 0.000 0.439 196 P HA -0.189 nan 4.420 nan 0.000 0.216 196 P C 0.985 178.351 177.300 0.110 0.000 1.150 196 P CA 1.238 64.381 63.100 0.072 0.000 0.837 196 P CB 0.095 31.826 31.700 0.052 0.000 0.786 197 K N -0.335 120.147 120.400 0.136 0.000 2.057 197 K HA -0.103 4.217 4.320 0.000 0.000 0.207 197 K C 1.992 178.726 176.600 0.224 0.000 1.049 197 K CA 1.265 57.669 56.287 0.197 0.000 0.931 197 K CB -0.513 32.083 32.500 0.160 0.000 0.714 197 K HN 0.096 nan 8.250 nan 0.000 0.440 198 I N 0.907 121.590 120.570 0.189 0.000 2.202 198 I HA -0.285 3.885 4.170 0.000 0.000 0.242 198 I C 2.332 178.554 176.117 0.175 0.000 1.091 198 I CA 0.555 61.933 61.300 0.130 0.000 1.368 198 I CB -0.227 37.884 38.000 0.184 0.000 1.058 198 I HN 0.145 nan 8.210 nan 0.000 0.410 199 L N 0.998 122.356 121.223 0.224 0.000 2.013 199 L HA -0.296 4.044 4.340 0.000 0.000 0.212 199 L C 1.966 178.962 176.870 0.210 0.000 1.073 199 L CA 2.073 57.060 54.840 0.245 0.000 0.753 199 L CB -0.718 41.366 42.059 0.042 0.000 0.890 199 L HN 0.206 nan 8.230 nan 0.000 0.432 200 D N -1.623 118.841 120.400 0.107 0.000 2.149 200 D HA -0.189 4.451 4.640 0.000 0.000 0.198 200 D C 1.991 178.196 176.300 -0.159 0.000 0.990 200 D CA 1.621 55.615 54.000 -0.010 0.000 0.839 200 D CB -0.059 40.730 40.800 -0.019 0.000 0.948 200 D HN 0.534 nan 8.370 nan 0.000 0.460 201 H N -1.407 117.529 119.070 -0.224 0.000 2.520 201 H HA 0.182 4.738 4.556 0.000 0.000 0.279 201 H C 1.913 176.971 175.328 -0.450 0.000 0.990 201 H CA 0.338 56.134 56.048 -0.420 0.000 1.288 201 H CB 0.527 29.745 29.762 -0.907 0.000 1.446 201 H HN -0.058 nan 8.280 nan 0.000 0.538 202 V N -0.758 118.962 119.914 -0.323 0.000 3.125 202 V HA 0.027 4.147 4.120 0.000 0.000 0.249 202 V C 0.491 176.193 176.094 -0.653 0.000 1.113 202 V CA 0.408 62.361 62.300 -0.579 0.000 1.106 202 V CB 0.274 31.564 31.823 -0.889 0.000 0.768 202 V HN 0.347 nan 8.190 nan 0.000 0.468 211 V N 2.410 122.251 119.914 -0.121 0.000 2.490 211 V HA -0.188 3.932 4.120 0.000 0.000 0.250 211 V C 2.036 178.086 176.094 -0.072 0.000 1.061 211 V CA 1.398 63.649 62.300 -0.083 0.000 1.064 211 V CB -0.489 31.314 31.823 -0.033 0.000 0.670 211 V HN 0.510 nan 8.190 nan 0.000 0.461 212 N N 0.194 118.850 118.700 -0.073 0.000 2.289 212 N HA -0.113 4.628 4.740 0.000 0.000 0.184 212 N C 1.820 177.281 175.510 -0.082 0.000 1.016 212 N CA 1.254 54.270 53.050 -0.056 0.000 0.872 212 N CB -0.463 37.997 38.487 -0.044 0.000 0.973 212 N HN 0.424 nan 8.380 nan 0.000 0.433 213 V N 0.740 120.560 119.914 -0.158 0.000 2.407 213 V HA -0.164 3.957 4.120 0.000 0.000 0.248 213 V C 2.119 178.144 176.094 -0.115 0.000 1.055 213 V CA 1.171 63.368 62.300 -0.171 0.000 1.049 213 V CB -0.189 31.381 31.823 -0.423 0.000 0.662 213 V HN 0.019 nan 8.190 nan 0.000 0.455 214 V N -0.028 119.763 119.914 -0.204 0.000 2.295 214 V HA -0.267 3.853 4.120 0.000 0.000 0.246 214 V C 2.398 178.543 176.094 0.084 0.000 1.049 214 V CA 2.458 64.773 62.300 0.026 0.000 1.024 214 V CB -0.781 31.091 31.823 0.081 0.000 0.648 214 V HN 0.627 nan 8.190 nan 0.000 0.447 215 E N 0.233 120.466 120.200 0.055 0.000 2.085 215 E HA -0.193 4.157 4.350 0.000 0.000 0.194 215 E C 2.419 178.958 176.600 -0.103 0.000 0.994 215 E CA 1.691 58.117 56.400 0.042 0.000 0.801 215 E CB -0.235 29.499 29.700 0.057 0.000 0.743 215 E HN 0.532 nan 8.360 nan 0.000 0.453 216 S N 0.053 115.648 115.700 -0.175 0.000 2.356 216 S HA -0.162 4.308 4.470 0.000 0.000 0.223 216 S C 1.779 175.857 174.600 -0.869 0.000 1.032 216 S CA 1.139 59.025 58.200 -0.525 0.000 1.005 216 S CB -0.335 62.609 63.200 -0.426 0.000 0.867 216 S HN 0.303 nan 8.310 nan 0.000 0.449 217 Y N 1.063 121.147 120.300 -0.359 0.000 2.373 217 Y HA -0.010 4.540 4.550 0.001 0.000 0.293 217 Y C 2.382 178.247 175.900 -0.058 0.000 1.129 217 Y CA 0.364 58.401 58.100 -0.105 0.000 1.226 217 Y CB -0.376 38.255 38.460 0.285 0.000 1.000 217 Y HN 0.034 nan 8.280 nan 0.000 0.549 218 V N -1.328 118.599 119.914 0.022 0.000 2.407 218 V HA -0.300 3.820 4.120 0.000 0.000 0.248 218 V C 2.463 178.486 176.094 -0.118 0.000 1.055 218 V CA 2.080 64.318 62.300 -0.104 0.000 1.049 218 V CB -0.763 30.777 31.823 -0.470 0.000 0.662 218 V HN 0.390 nan 8.190 nan 0.000 0.455 219 S N -1.091 114.507 115.700 -0.170 0.000 2.356 219 S HA -0.188 4.282 4.470 0.000 0.000 0.223 219 S C 2.025 176.619 174.600 -0.009 0.000 1.032 219 S CA 1.609 59.733 58.200 -0.125 0.000 1.005 219 S CB -0.342 62.741 63.200 -0.195 0.000 0.867 219 S HN 0.589 nan 8.310 nan 0.000 0.449 220 Y N 1.251 121.529 120.300 -0.037 0.000 2.128 220 Y HA -0.028 4.524 4.550 0.003 0.000 0.284 220 Y C 2.287 178.185 175.900 -0.004 0.000 1.154 220 Y CA 0.526 58.598 58.100 -0.047 0.000 1.149 220 Y CB -1.342 37.047 38.460 -0.118 0.000 0.976 220 Y HN 0.275 nan 8.280 nan 0.000 0.505 221 L N 0.435 121.770 121.223 0.187 0.000 2.046 221 L HA -0.161 4.179 4.340 0.000 0.000 0.208 221 L C 2.367 179.259 176.870 0.037 0.000 1.077 221 L CA 1.608 56.517 54.840 0.116 0.000 0.747 221 L CB -0.618 41.513 42.059 0.121 0.000 0.896 221 L HN 0.035 nan 8.230 nan 0.000 0.432 222 R N -0.850 119.647 120.500 -0.005 0.000 2.091 222 R HA -0.156 4.185 4.340 0.000 0.000 0.238 222 R C 2.319 178.616 176.300 -0.005 0.000 1.136 222 R CA 1.801 57.879 56.100 -0.038 0.000 0.959 222 R CB -0.320 29.944 30.300 -0.059 0.000 0.856 222 R HN 0.378 nan 8.270 nan 0.000 0.437 223 R N 0.300 120.817 120.500 0.028 0.000 2.120 223 R HA -0.104 4.236 4.340 0.000 0.000 0.234 223 R C 1.993 178.308 176.300 0.025 0.000 1.123 223 R CA 1.212 57.331 56.100 0.031 0.000 0.975 223 R CB -0.026 30.307 30.300 0.054 0.000 0.866 223 R HN 0.181 nan 8.270 nan 0.000 0.446 224 K N -0.359 120.061 120.400 0.033 0.000 2.242 224 K HA 0.087 4.408 4.320 0.000 0.000 0.200 224 K C 1.611 178.223 176.600 0.020 0.000 1.050 224 K CA 0.677 56.979 56.287 0.025 0.000 0.981 224 K CB 0.397 32.918 32.500 0.035 0.000 0.795 224 K HN 0.119 nan 8.250 nan 0.000 0.477 225 I N -0.162 120.417 120.570 0.016 0.000 4.327 225 I HA 0.022 4.192 4.170 0.000 0.000 0.331 225 I C -0.643 175.475 176.117 0.001 0.000 1.348 225 I CA 0.192 61.501 61.300 0.014 0.000 1.152 225 I CB 1.019 39.029 38.000 0.017 0.000 1.151 225 I HN -0.126 nan 8.210 nan 0.000 0.410 226 D N -0.011 120.379 120.400 -0.017 0.000 2.772 226 D HA 0.204 4.844 4.640 0.000 0.000 0.326 226 D C 0.604 176.885 176.300 -0.032 0.000 1.207 226 D CA 0.211 54.189 54.000 -0.037 0.000 0.777 226 D CB 0.510 41.258 40.800 -0.085 0.000 1.169 226 D HN 0.190 nan 8.370 nan 0.000 0.506 227 T N -2.774 111.772 114.554 -0.013 0.000 3.091 227 T HA 0.408 4.758 4.350 0.000 0.000 0.277 227 T C 1.084 175.782 174.700 -0.003 0.000 0.996 227 T CA -0.210 61.885 62.100 -0.009 0.000 0.897 227 T CB 0.623 69.490 68.868 -0.001 0.000 1.109 227 T HN 0.092 nan 8.240 nan 0.000 0.534 228 G N 0.863 109.662 108.800 -0.000 0.000 2.553 228 G HA2 0.330 4.290 3.960 0.000 0.000 0.278 228 G HA3 0.330 4.290 3.960 0.000 0.000 0.278 228 G C 0.564 175.467 174.900 0.005 0.000 1.349 228 G CA -0.262 44.841 45.100 0.005 0.000 1.037 228 G HN 0.331 nan 8.290 nan 0.000 0.508 229 E N -0.587 119.619 120.200 0.009 0.000 2.077 229 E HA -0.074 4.277 4.350 0.000 0.000 0.193 229 E C 0.455 177.066 176.600 0.019 0.000 0.989 229 E CA 0.905 57.312 56.400 0.012 0.000 0.800 229 E CB -0.015 29.692 29.700 0.012 0.000 0.746 229 E HN 0.328 nan 8.360 nan 0.000 0.452 230 K N 1.293 121.706 120.400 0.021 0.000 2.281 230 K HA 0.260 4.580 4.320 0.000 0.000 0.272 230 K C -0.856 175.765 176.600 0.036 0.000 1.048 230 K CA -0.615 55.695 56.287 0.038 0.000 0.898 230 K CB 1.305 33.826 32.500 0.035 0.000 1.128 230 K HN -0.098 nan 8.250 nan 0.000 0.460 231 R N 3.081 123.604 120.500 0.039 0.000 2.349 231 R HA 0.253 4.593 4.340 0.000 0.000 0.299 231 R C 0.689 176.957 176.300 -0.054 0.000 1.027 231 R CA -0.267 55.797 56.100 -0.059 0.000 0.958 231 R CB 0.702 30.913 30.300 -0.148 0.000 1.047 231 R HN 0.671 nan 8.270 nan 0.000 0.468 232 L N 1.796 122.961 121.223 -0.097 0.000 2.575 232 L HA 0.302 4.642 4.340 0.000 0.000 0.228 232 L C 0.729 177.514 176.870 -0.142 0.000 1.075 232 L CA 0.226 55.098 54.840 0.053 0.000 0.867 232 L CB 0.318 42.478 42.059 0.169 0.000 1.097 232 L HN 0.254 nan 8.230 nan 0.000 0.485 233 L N 1.359 122.347 121.223 -0.391 0.000 2.276 233 L HA 0.392 4.732 4.340 0.000 0.000 0.286 233 L C -0.790 175.815 176.870 -0.442 0.000 1.024 233 L CA -0.308 54.290 54.840 -0.403 0.000 0.826 233 L CB 0.653 42.459 42.059 -0.421 0.000 1.211 233 L HN 0.149 nan 8.230 nan 0.000 0.422 234 H N 2.313 121.352 119.070 -0.050 0.000 2.569 234 H HA 0.373 4.930 4.556 0.001 0.000 0.357 234 H C -0.650 174.741 175.328 0.106 0.000 1.153 234 H CA -0.744 55.319 56.048 0.024 0.000 1.193 234 H CB 2.127 31.894 29.762 0.009 0.000 1.602 234 H HN 0.385 nan 8.280 nan 0.000 0.523 235 T N 3.819 118.493 114.554 0.200 0.000 2.795 235 T HA 0.221 4.572 4.350 0.000 0.000 0.282 235 T C 0.078 174.785 174.700 0.011 0.000 0.980 235 T CA -0.778 61.373 62.100 0.086 0.000 1.012 235 T CB 0.473 69.387 68.868 0.078 0.000 0.936 235 T HN 0.133 nan 8.240 nan 0.000 0.457 236 L N 3.968 125.147 121.223 -0.072 0.000 2.335 236 L HA 0.390 4.730 4.340 0.000 0.000 0.268 236 L C 0.780 177.586 176.870 -0.107 0.000 1.037 236 L CA -0.422 54.381 54.840 -0.063 0.000 0.895 236 L CB 0.192 42.225 42.059 -0.043 0.000 1.266 236 L HN 0.548 nan 8.230 nan 0.000 0.439 237 R N 1.647 122.097 120.500 -0.083 0.000 2.494 237 R HA 0.171 4.511 4.340 0.000 0.000 0.291 237 R C 1.286 177.543 176.300 -0.072 0.000 0.953 237 R CA 1.117 57.168 56.100 -0.082 0.000 1.098 237 R CB 0.146 30.419 30.300 -0.046 0.000 0.911 237 R HN 0.903 nan 8.270 nan 0.000 0.407 238 G N 1.230 109.982 108.800 -0.079 0.000 2.205 238 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 238 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 238 G C 0.557 175.424 174.900 -0.055 0.000 0.980 238 G CA 0.392 45.459 45.100 -0.056 0.000 0.632 238 G HN 0.470 nan 8.290 nan 0.000 0.533 239 V N -0.898 118.972 119.914 -0.074 0.000 3.219 239 V HA 0.671 4.791 4.120 0.000 0.000 0.240 239 V C 1.735 177.784 176.094 -0.075 0.000 1.222 239 V CA 1.737 64.003 62.300 -0.057 0.000 1.181 239 V CB 0.179 31.978 31.823 -0.040 0.000 0.941 239 V HN 1.990 nan 8.190 nan 0.000 0.471 240 G N -0.713 107.989 108.800 -0.164 0.000 2.240 240 G HA2 0.052 4.013 3.960 0.000 0.000 0.199 240 G HA3 0.052 4.013 3.960 0.000 0.000 0.199 240 G C -1.674 172.993 174.900 -0.388 0.000 1.342 240 G CA -0.459 44.484 45.100 -0.261 0.000 1.145 240 G HN 0.078 nan 8.290 nan 0.000 0.477 241 Y N -1.298 119.097 120.300 0.158 0.000 2.536 241 Y HA 0.781 5.332 4.550 0.001 0.000 0.347 241 Y C 0.045 176.066 175.900 0.202 0.000 1.000 241 Y CA -0.792 57.422 58.100 0.188 0.000 1.051 241 Y CB 2.507 41.155 38.460 0.313 0.000 1.259 241 Y HN 0.707 nan 8.280 nan 0.000 0.468 242 V N 3.578 123.651 119.914 0.264 0.000 2.777 242 V HA 0.472 4.593 4.120 0.000 0.000 0.306 242 V C -1.776 174.332 176.094 0.022 0.000 1.112 242 V CA -0.833 61.554 62.300 0.146 0.000 0.917 242 V CB 1.985 33.856 31.823 0.080 0.000 1.018 242 V HN 0.651 nan 8.190 nan 0.000 0.426 243 L N 8.083 129.260 121.223 -0.078 0.000 2.278 243 L HA 0.831 5.171 4.340 0.000 0.000 0.287 243 L C -0.063 176.668 176.870 -0.231 0.000 1.072 243 L CA 0.597 55.300 54.840 -0.229 0.000 0.819 243 L CB 0.358 42.192 42.059 -0.376 0.000 1.176 243 L HN 0.879 nan 8.230 nan 0.000 0.435 244 R N 2.288 122.809 120.500 0.035 0.000 2.709 244 R HA 0.504 4.844 4.340 0.000 0.000 0.270 244 R C -1.192 175.328 176.300 0.368 0.000 1.038 244 R CA -0.924 55.291 56.100 0.191 0.000 0.872 244 R CB 0.626 30.961 30.300 0.057 0.000 1.259 244 R HN 0.386 nan 8.270 nan 0.000 0.473 245 E N 1.473 121.889 120.200 0.361 0.000 2.366 245 E HA 0.320 4.671 4.350 0.000 0.000 0.266 245 E C -1.892 174.769 176.600 0.101 0.000 1.051 245 E CA -1.743 54.785 56.400 0.213 0.000 0.884 245 E CB 0.784 30.543 29.700 0.098 0.000 1.006 245 E HN 0.440 nan 8.360 nan 0.000 0.417 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.114 63.100 0.023 0.000 0.800 246 P CB 0.000 31.739 31.700 0.065 0.000 0.726