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 1wr6_1_A DATA FIRST_RESID 211 DATA SEQUENCE VTKRLHTLEE VNNNVRLLSE XLLHYSQEDS SDGDRELXKE LFDQCENKRR DATA SEQUENCE TLFKLASETE DNDNSLGDIL QASDNLSRVI NSYKTIIEGQ 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 176.092 176.094 -0.004 0.000 1.182 211 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 211 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 212 T N 0.980 115.529 114.554 -0.008 0.000 2.892 212 T HA 0.483 4.832 4.350 -0.001 0.000 0.280 212 T C -0.106 174.586 174.700 -0.014 0.000 1.004 212 T CA -0.638 61.456 62.100 -0.010 0.000 0.950 212 T CB 1.242 70.102 68.868 -0.013 0.000 1.309 212 T HN 0.750 nan 8.240 nan 0.000 0.592 213 K N 0.331 120.719 120.400 -0.019 0.000 2.107 213 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 213 K C -0.131 176.432 176.600 -0.061 0.000 1.012 213 K CA -0.507 55.763 56.287 -0.029 0.000 0.920 213 K CB 0.465 32.952 32.500 -0.022 0.000 1.033 213 K HN 0.703 nan 8.250 nan 0.000 0.478 214 R N 1.266 121.697 120.500 -0.114 0.000 2.762 214 R HA 0.413 4.752 4.340 -0.001 0.000 0.271 214 R C -1.594 174.505 176.300 -0.336 0.000 1.038 214 R CA -0.995 54.998 56.100 -0.179 0.000 0.906 214 R CB 0.267 30.470 30.300 -0.162 0.000 1.259 214 R HN 0.495 nan 8.270 nan 0.000 0.457 215 L N 0.316 121.338 121.223 -0.336 0.000 2.375 215 L HA 0.616 4.955 4.340 -0.001 0.000 0.268 215 L C -0.900 175.637 176.870 -0.554 0.000 1.058 215 L CA -0.852 53.761 54.840 -0.377 0.000 0.803 215 L CB 1.394 43.351 42.059 -0.170 0.000 1.212 215 L HN 0.669 nan 8.230 nan 0.000 0.451 216 H N 1.271 120.314 119.070 -0.045 0.000 2.538 216 H HA 0.286 4.842 4.556 -0.001 0.000 0.353 216 H C -0.459 174.842 175.328 -0.045 0.000 1.109 216 H CA -0.462 55.557 56.048 -0.047 0.000 1.192 216 H CB 1.779 31.505 29.762 -0.061 0.000 1.555 216 H HN 0.723 nan 8.280 nan 0.000 0.518 217 T N -0.467 114.129 114.554 0.069 0.000 2.813 217 T HA 0.168 4.518 4.350 -0.001 0.000 0.297 217 T C 1.767 176.480 174.700 0.022 0.000 1.036 217 T CA -0.706 61.410 62.100 0.027 0.000 1.044 217 T CB 0.650 69.526 68.868 0.015 0.000 0.993 217 T HN 0.475 nan 8.240 nan 0.000 0.535 218 L N 0.439 121.665 121.223 0.005 0.000 2.046 218 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 218 L C 3.125 179.991 176.870 -0.007 0.000 1.077 218 L CA 1.647 56.485 54.840 -0.005 0.000 0.747 218 L CB -0.672 41.383 42.059 -0.006 0.000 0.896 218 L HN 0.825 nan 8.230 nan 0.000 0.432 219 E N -0.028 120.171 120.200 -0.002 0.000 2.058 219 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 219 E C 2.120 178.715 176.600 -0.008 0.000 0.997 219 E CA 1.524 57.922 56.400 -0.004 0.000 0.801 219 E CB -0.055 29.645 29.700 -0.001 0.000 0.746 219 E HN 0.451 nan 8.360 nan 0.000 0.450 220 E N 0.440 120.639 120.200 -0.002 0.000 2.118 220 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 220 E C 2.108 178.684 176.600 -0.039 0.000 0.992 220 E CA 1.064 57.458 56.400 -0.009 0.000 0.804 220 E CB 0.173 29.886 29.700 0.021 0.000 0.741 220 E HN 0.045 nan 8.360 nan 0.000 0.458 221 V N 2.083 121.974 119.914 -0.038 0.000 2.287 221 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 221 V C 1.996 178.056 176.094 -0.057 0.000 1.053 221 V CA 2.001 64.261 62.300 -0.066 0.000 1.027 221 V CB -0.598 31.191 31.823 -0.056 0.000 0.646 221 V HN 0.358 nan 8.190 nan 0.000 0.447 222 N N 0.516 119.195 118.700 -0.035 0.000 2.244 222 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 222 N C 1.620 177.116 175.510 -0.023 0.000 1.016 222 N CA 1.094 54.129 53.050 -0.025 0.000 0.866 222 N CB -0.523 37.955 38.487 -0.015 0.000 0.980 222 N HN 0.465 nan 8.380 nan 0.000 0.430 223 N N 1.322 120.007 118.700 -0.025 0.000 2.188 223 N HA -0.095 4.644 4.740 -0.001 0.000 0.184 223 N C 1.427 176.919 175.510 -0.030 0.000 1.018 223 N CA 0.591 53.628 53.050 -0.022 0.000 0.858 223 N CB -0.470 38.005 38.487 -0.020 0.000 0.989 223 N HN 0.281 nan 8.380 nan 0.000 0.426 224 N N 0.686 119.354 118.700 -0.053 0.000 2.142 224 N HA -0.059 4.681 4.740 -0.001 0.000 0.186 224 N C 1.600 177.081 175.510 -0.049 0.000 1.023 224 N CA 0.611 53.620 53.050 -0.068 0.000 0.852 224 N CB -0.077 38.340 38.487 -0.117 0.000 0.998 224 N HN -0.021 nan 8.380 nan 0.000 0.424 225 V N 1.910 121.798 119.914 -0.044 0.000 2.261 225 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 225 V C 2.623 178.716 176.094 -0.001 0.000 1.047 225 V CA 1.353 63.639 62.300 -0.024 0.000 1.015 225 V CB -0.431 31.378 31.823 -0.024 0.000 0.642 225 V HN 0.251 nan 8.190 nan 0.000 0.446 226 R N -0.478 120.022 120.500 -0.000 0.000 2.105 226 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 226 R C 2.110 178.424 176.300 0.023 0.000 1.135 226 R CA 1.312 57.420 56.100 0.014 0.000 0.967 226 R CB -1.180 29.126 30.300 0.011 0.000 0.861 226 R HN 0.413 nan 8.270 nan 0.000 0.442 227 L N 0.480 121.712 121.223 0.014 0.000 2.093 227 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 227 L C 2.071 178.962 176.870 0.036 0.000 1.085 227 L CA 1.307 56.160 54.840 0.021 0.000 0.755 227 L CB -0.523 41.538 42.059 0.003 0.000 0.904 227 L HN 0.085 nan 8.230 nan 0.000 0.435 228 L N -1.329 119.911 121.223 0.030 0.000 2.156 228 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 228 L C 2.428 179.342 176.870 0.074 0.000 1.095 228 L CA 1.760 56.631 54.840 0.052 0.000 0.770 228 L CB -0.666 41.419 42.059 0.043 0.000 0.914 228 L HN 0.359 nan 8.230 nan 0.000 0.439 229 S N -0.922 114.814 115.700 0.059 0.000 2.660 229 S HA 0.012 4.481 4.470 -0.001 0.000 0.223 229 S C 0.942 175.584 174.600 0.069 0.000 0.963 229 S CA -0.043 58.193 58.200 0.060 0.000 0.932 229 S CB -0.435 62.791 63.200 0.043 0.000 0.775 229 S HN 0.415 nan 8.310 nan 0.000 0.531 233 L N 0.424 121.699 121.223 0.087 0.000 2.044 233 L HA 0.012 4.352 4.340 -0.001 0.000 0.205 233 L C 1.773 178.621 176.870 -0.038 0.000 1.075 233 L CA 1.665 56.500 54.840 -0.008 0.000 0.747 233 L CB -0.664 41.338 42.059 -0.096 0.000 0.903 233 L HN 0.228 nan 8.230 nan 0.000 0.435 234 H N -1.292 117.835 119.070 0.094 0.000 2.930 234 H HA 0.092 4.647 4.556 -0.001 0.000 0.307 234 H C -0.853 174.563 175.328 0.146 0.000 1.247 234 H CA -0.000 56.100 56.048 0.087 0.000 1.181 234 H CB -0.659 29.143 29.762 0.067 0.000 1.390 234 H HN 0.248 nan 8.280 nan 0.000 0.549 235 Y N 0.278 120.617 120.300 0.065 0.000 2.446 235 Y HA 0.373 4.923 4.550 -0.001 0.000 0.345 235 Y C -0.699 175.208 175.900 0.010 0.000 0.984 235 Y CA -0.769 57.354 58.100 0.038 0.000 1.058 235 Y CB 1.733 40.204 38.460 0.018 0.000 1.220 235 Y HN 0.008 nan 8.280 nan 0.000 0.455 236 S N 5.400 120.650 115.700 -0.751 0.000 2.750 236 S HA 0.116 4.586 4.470 -0.001 0.000 0.276 236 S C 0.171 174.331 174.600 -0.733 0.000 1.165 236 S CA -0.688 57.110 58.200 -0.670 0.000 1.047 236 S CB 1.529 64.572 63.200 -0.262 0.000 1.056 236 S HN 0.980 nan 8.310 nan 0.000 0.481 237 Q N 2.483 121.822 119.800 -0.768 0.000 2.156 237 Q HA -0.198 4.141 4.340 -0.001 0.000 0.211 237 Q C 1.759 177.661 176.000 -0.163 0.000 0.995 237 Q CA 2.434 58.029 55.803 -0.347 0.000 0.877 237 Q CB 0.039 28.668 28.738 -0.181 0.000 0.920 237 Q HN 0.930 nan 8.270 nan 0.000 0.416 238 E N -0.193 119.911 120.200 -0.160 0.000 2.030 238 E HA -0.117 4.233 4.350 -0.001 0.000 0.189 238 E C 1.542 178.103 176.600 -0.066 0.000 0.974 238 E CA 0.828 57.176 56.400 -0.087 0.000 0.807 238 E CB -0.588 29.067 29.700 -0.076 0.000 0.771 238 E HN 0.312 nan 8.360 nan 0.000 0.451 239 D N 1.756 122.109 120.400 -0.080 0.000 2.077 239 D HA -0.037 4.602 4.640 -0.001 0.000 0.196 239 D C 0.425 176.716 176.300 -0.015 0.000 0.986 239 D CA 0.767 54.742 54.000 -0.042 0.000 0.829 239 D CB -0.251 40.525 40.800 -0.040 0.000 0.983 239 D HN 0.008 nan 8.370 nan 0.000 0.453 240 S N 1.338 117.028 115.700 -0.017 0.000 2.673 240 S HA 0.037 4.507 4.470 -0.001 0.000 0.308 240 S C 0.872 175.522 174.600 0.084 0.000 1.246 240 S CA -0.277 57.969 58.200 0.076 0.000 1.077 240 S CB 0.414 63.740 63.200 0.211 0.000 0.814 240 S HN 0.294 nan 8.310 nan 0.000 0.503 241 S N 2.904 118.648 115.700 0.073 0.000 2.598 241 S HA 0.241 4.710 4.470 -0.001 0.000 0.267 241 S C 0.540 175.182 174.600 0.070 0.000 1.189 241 S CA -0.461 57.773 58.200 0.057 0.000 1.010 241 S CB 0.102 63.325 63.200 0.039 0.000 1.084 241 S HN 0.547 nan 8.310 nan 0.000 0.541 242 D N 0.505 120.935 120.400 0.049 0.000 2.183 242 D HA 0.149 4.789 4.640 -0.001 0.000 0.203 242 D C 2.065 178.391 176.300 0.044 0.000 0.969 242 D CA 1.287 55.315 54.000 0.045 0.000 0.842 242 D CB -0.861 39.958 40.800 0.032 0.000 0.957 242 D HN 0.634 nan 8.370 nan 0.000 0.484 243 G N 1.063 109.887 108.800 0.040 0.000 2.552 243 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 243 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 243 G C 1.271 176.197 174.900 0.044 0.000 1.240 243 G CA 1.030 46.151 45.100 0.036 0.000 0.796 243 G HN 0.102 nan 8.290 nan 0.000 0.568 244 D N 0.014 120.449 120.400 0.058 0.000 2.133 244 D HA -0.143 4.497 4.640 -0.001 0.000 0.192 244 D C 2.344 178.681 176.300 0.063 0.000 1.001 244 D CA 1.063 55.106 54.000 0.072 0.000 0.844 244 D CB -0.325 40.544 40.800 0.114 0.000 0.944 244 D HN 0.329 nan 8.370 nan 0.000 0.447 245 R N 0.550 121.089 120.500 0.066 0.000 2.081 245 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 245 R C 2.163 178.490 176.300 0.044 0.000 1.131 245 R CA 1.566 57.684 56.100 0.029 0.000 0.960 245 R CB -0.048 30.280 30.300 0.047 0.000 0.856 245 R HN 0.219 nan 8.270 nan 0.000 0.436 246 E N 0.063 120.290 120.200 0.044 0.000 2.028 246 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 246 E C 0.601 177.224 176.600 0.039 0.000 0.988 246 E CA 0.582 57.007 56.400 0.042 0.000 0.799 246 E CB -0.104 29.615 29.700 0.032 0.000 0.755 246 E HN 0.080 nan 8.360 nan 0.000 0.447 250 E N 1.525 121.717 120.200 -0.015 0.000 2.046 250 E HA -0.022 4.327 4.350 -0.001 0.000 0.190 250 E C 1.889 178.452 176.600 -0.060 0.000 0.982 250 E CA 0.991 57.375 56.400 -0.026 0.000 0.800 250 E CB 0.093 29.784 29.700 -0.016 0.000 0.756 250 E HN 0.363 nan 8.360 nan 0.000 0.449 251 L N -0.032 121.155 121.223 -0.061 0.000 2.083 251 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 251 L C 2.464 179.258 176.870 -0.127 0.000 1.083 251 L CA 0.946 55.738 54.840 -0.081 0.000 0.752 251 L CB -0.406 41.625 42.059 -0.047 0.000 0.899 251 L HN 0.098 nan 8.230 nan 0.000 0.433 252 F N 1.150 120.889 119.950 -0.352 0.000 2.146 252 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 252 F C 2.195 177.821 175.800 -0.290 0.000 1.096 252 F CA 1.580 59.302 58.000 -0.464 0.000 1.275 252 F CB -0.164 38.220 39.000 -1.028 0.000 1.008 252 F HN 0.093 nan 8.300 nan 0.000 0.480 253 D N -0.123 120.153 120.400 -0.206 0.000 2.219 253 D HA -0.157 4.482 4.640 -0.001 0.000 0.205 253 D C 2.144 178.300 176.300 -0.241 0.000 0.970 253 D CA 1.043 54.916 54.000 -0.211 0.000 0.851 253 D CB -0.341 40.428 40.800 -0.053 0.000 0.943 253 D HN 0.498 nan 8.370 nan 0.000 0.488 254 Q N -0.352 119.319 119.800 -0.216 0.000 2.187 254 Q HA -0.053 4.287 4.340 -0.001 0.000 0.199 254 Q C 2.309 178.143 176.000 -0.277 0.000 0.957 254 Q CA 0.658 56.333 55.803 -0.213 0.000 0.857 254 Q CB 0.088 28.721 28.738 -0.175 0.000 0.929 254 Q HN 0.288 nan 8.270 nan 0.000 0.453 255 C N 0.476 119.584 119.300 -0.319 0.000 2.446 255 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 255 C C 2.459 177.236 174.990 -0.355 0.000 1.275 255 C CA 0.713 59.536 59.018 -0.324 0.000 1.727 255 C CB -0.540 27.001 27.740 -0.331 0.000 2.010 255 C HN 0.527 nan 8.230 nan 0.000 0.486 256 E N 1.583 121.506 120.200 -0.462 0.000 2.085 256 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 256 E C 1.846 178.310 176.600 -0.227 0.000 0.994 256 E CA 1.643 57.812 56.400 -0.385 0.000 0.801 256 E CB -0.392 29.040 29.700 -0.446 0.000 0.743 256 E HN 0.669 nan 8.360 nan 0.000 0.453 257 N N -0.031 118.547 118.700 -0.204 0.000 2.270 257 N HA -0.102 4.638 4.740 -0.001 0.000 0.181 257 N C 1.393 176.835 175.510 -0.112 0.000 1.016 257 N CA 1.266 54.243 53.050 -0.122 0.000 0.870 257 N CB 0.097 38.527 38.487 -0.095 0.000 0.979 257 N HN 0.024 nan 8.380 nan 0.000 0.431 258 K N -0.012 120.267 120.400 -0.202 0.000 2.062 258 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 258 K C 2.119 178.607 176.600 -0.187 0.000 1.051 258 K CA 0.734 56.910 56.287 -0.185 0.000 0.941 258 K CB -0.124 32.185 32.500 -0.318 0.000 0.719 258 K HN 0.162 nan 8.250 nan 0.000 0.440 259 R N 1.272 121.611 120.500 -0.268 0.000 2.127 259 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 259 R C 2.163 178.130 176.300 -0.554 0.000 1.134 259 R CA 1.449 57.282 56.100 -0.444 0.000 0.975 259 R CB 0.004 30.090 30.300 -0.356 0.000 0.865 259 R HN 0.005 nan 8.270 nan 0.000 0.447 260 R N -0.408 119.962 120.500 -0.218 0.000 2.075 260 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 260 R C 2.347 178.630 176.300 -0.028 0.000 1.126 260 R CA 2.098 58.177 56.100 -0.034 0.000 0.963 260 R CB -0.215 30.100 30.300 0.024 0.000 0.858 260 R HN 0.464 nan 8.270 nan 0.000 0.435 261 T N -1.266 113.265 114.554 -0.038 0.000 2.915 261 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 261 T C 1.870 176.546 174.700 -0.040 0.000 1.071 261 T CA 0.859 62.956 62.100 -0.005 0.000 1.132 261 T CB -0.212 68.682 68.868 0.043 0.000 0.878 261 T HN 0.135 nan 8.240 nan 0.000 0.479 262 L N -0.782 120.355 121.223 -0.143 0.000 2.093 262 L HA 0.113 4.452 4.340 -0.001 0.000 0.208 262 L C 2.543 179.367 176.870 -0.076 0.000 1.085 262 L CA 1.396 56.137 54.840 -0.165 0.000 0.755 262 L CB -0.522 41.356 42.059 -0.302 0.000 0.904 262 L HN 0.265 nan 8.230 nan 0.000 0.435 263 F N 0.027 119.976 119.950 -0.001 0.000 2.234 263 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 263 F C 2.579 178.376 175.800 -0.004 0.000 1.087 263 F CA 0.469 58.466 58.000 -0.004 0.000 1.340 263 F CB -0.037 38.959 39.000 -0.007 0.000 1.031 263 F HN -0.018 nan 8.300 nan 0.000 0.500 264 K N 1.237 121.730 120.400 0.155 0.000 2.097 264 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 264 K C 1.814 178.449 176.600 0.059 0.000 1.050 264 K CA 1.179 57.517 56.287 0.086 0.000 0.938 264 K CB -0.505 32.022 32.500 0.046 0.000 0.718 264 K HN 0.215 nan 8.250 nan 0.000 0.442 265 L N -0.157 121.093 121.223 0.044 0.000 2.017 265 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 265 L C 2.416 179.314 176.870 0.046 0.000 1.073 265 L CA 1.382 56.239 54.840 0.028 0.000 0.745 265 L CB -0.698 41.366 42.059 0.008 0.000 0.894 265 L HN 0.265 nan 8.230 nan 0.000 0.432 266 A N 0.233 123.102 122.820 0.082 0.000 1.908 266 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 266 A C 2.485 180.108 177.584 0.065 0.000 1.181 266 A CA 2.180 54.272 52.037 0.091 0.000 0.627 266 A CB -0.790 18.311 19.000 0.167 0.000 0.818 266 A HN 0.554 nan 8.150 nan 0.000 0.445 267 S N -0.583 115.157 115.700 0.067 0.000 2.474 267 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 267 S C 1.119 175.734 174.600 0.025 0.000 0.997 267 S CA 1.427 59.650 58.200 0.039 0.000 0.949 267 S CB -0.228 62.995 63.200 0.038 0.000 0.766 267 S HN 0.628 nan 8.310 nan 0.000 0.517 268 E N 0.944 121.159 120.200 0.025 0.000 2.499 268 E HA 0.238 4.588 4.350 -0.001 0.000 0.199 268 E C -0.076 176.532 176.600 0.014 0.000 1.016 268 E CA -0.191 56.218 56.400 0.015 0.000 0.933 268 E CB 0.748 30.455 29.700 0.011 0.000 1.050 268 E HN 0.364 nan 8.360 nan 0.000 0.462 269 T N 0.264 114.828 114.554 0.018 0.000 2.913 269 T HA 0.124 4.474 4.350 -0.001 0.000 0.297 269 T C -0.205 174.501 174.700 0.011 0.000 1.029 269 T CA -0.197 61.912 62.100 0.016 0.000 1.104 269 T CB 0.898 69.779 68.868 0.021 0.000 0.964 269 T HN 0.108 nan 8.240 nan 0.000 0.532 270 E N 1.961 122.166 120.200 0.008 0.000 2.232 270 E HA 0.254 4.604 4.350 -0.001 0.000 0.264 270 E C -0.582 176.021 176.600 0.006 0.000 0.973 270 E CA -0.979 55.424 56.400 0.006 0.000 0.849 270 E CB 0.759 30.461 29.700 0.004 0.000 1.198 270 E HN 0.618 nan 8.360 nan 0.000 0.407 271 D N 2.288 122.690 120.400 0.004 0.000 2.533 271 D HA -0.055 4.585 4.640 -0.001 0.000 0.236 271 D C -0.351 175.952 176.300 0.004 0.000 1.137 271 D CA 0.811 54.813 54.000 0.004 0.000 0.867 271 D CB 0.140 40.942 40.800 0.003 0.000 1.170 271 D HN 0.515 nan 8.370 nan 0.000 0.474 272 N N 1.170 119.873 118.700 0.005 0.000 2.738 272 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 272 N C -0.903 174.610 175.510 0.005 0.000 1.047 272 N CA 0.584 53.637 53.050 0.005 0.000 0.707 272 N CB -0.852 37.637 38.487 0.004 0.000 0.937 272 N HN 0.515 nan 8.380 nan 0.000 0.545 273 D N -0.418 119.986 120.400 0.007 0.000 2.382 273 D HA 0.184 4.823 4.640 -0.001 0.000 0.245 273 D C 0.980 177.284 176.300 0.007 0.000 1.120 273 D CA -0.262 53.742 54.000 0.007 0.000 0.890 273 D CB 0.555 41.361 40.800 0.010 0.000 1.201 273 D HN 0.202 nan 8.370 nan 0.000 0.433 274 N N 1.202 119.905 118.700 0.006 0.000 2.398 274 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 274 N C 0.375 175.889 175.510 0.006 0.000 1.122 274 N CA 0.156 53.209 53.050 0.005 0.000 0.866 274 N CB 0.436 38.925 38.487 0.004 0.000 0.970 274 N HN 0.352 nan 8.380 nan 0.000 0.462 275 S N -0.833 114.872 115.700 0.007 0.000 2.787 275 S HA 0.117 4.586 4.470 -0.001 0.000 0.255 275 S C 1.432 176.040 174.600 0.012 0.000 1.051 275 S CA -0.448 57.756 58.200 0.008 0.000 1.124 275 S CB -0.077 63.125 63.200 0.005 0.000 1.104 275 S HN 0.052 nan 8.310 nan 0.000 0.623 276 L N 3.350 124.583 121.223 0.016 0.000 2.079 276 L HA 0.151 4.491 4.340 -0.001 0.000 0.210 276 L C 2.173 179.059 176.870 0.027 0.000 1.081 276 L CA 2.338 57.193 54.840 0.025 0.000 0.752 276 L CB -1.314 40.760 42.059 0.025 0.000 0.896 276 L HN 0.393 nan 8.230 nan 0.000 0.433 277 G N -0.945 107.868 108.800 0.020 0.000 2.459 277 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 277 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 277 G C 1.297 176.207 174.900 0.018 0.000 1.183 277 G CA 0.868 45.980 45.100 0.020 0.000 0.776 277 G HN 0.476 nan 8.290 nan 0.000 0.552 278 D N 0.754 121.161 120.400 0.012 0.000 2.097 278 D HA -0.100 4.540 4.640 -0.001 0.000 0.195 278 D C 2.609 178.911 176.300 0.003 0.000 0.989 278 D CA 0.717 54.720 54.000 0.006 0.000 0.827 278 D CB -0.210 40.592 40.800 0.002 0.000 0.966 278 D HN 0.364 nan 8.370 nan 0.000 0.456 279 I N 0.588 121.162 120.570 0.007 0.000 2.151 279 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 279 I C 2.336 178.456 176.117 0.004 0.000 1.080 279 I CA 0.773 62.073 61.300 -0.000 0.000 1.339 279 I CB -0.175 37.835 38.000 0.016 0.000 1.039 279 I HN -0.003 nan 8.210 nan 0.000 0.409 280 L N 0.065 121.313 121.223 0.040 0.000 2.093 280 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 280 L C 2.486 179.381 176.870 0.041 0.000 1.085 280 L CA 1.686 56.569 54.840 0.071 0.000 0.755 280 L CB -1.081 41.028 42.059 0.083 0.000 0.904 280 L HN 0.284 nan 8.230 nan 0.000 0.435 281 Q N -0.395 119.418 119.800 0.022 0.000 2.050 281 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 281 Q C 2.275 178.272 176.000 -0.004 0.000 0.980 281 Q CA 1.921 57.731 55.803 0.013 0.000 0.840 281 Q CB -0.224 28.520 28.738 0.009 0.000 0.898 281 Q HN 0.480 nan 8.270 nan 0.000 0.424 282 A N 0.619 123.427 122.820 -0.019 0.000 1.883 282 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 282 A C 2.351 179.893 177.584 -0.070 0.000 1.186 282 A CA 2.749 54.761 52.037 -0.043 0.000 0.624 282 A CB -0.972 17.997 19.000 -0.051 0.000 0.822 282 A HN 0.608 nan 8.150 nan 0.000 0.444 283 S N 0.192 115.836 115.700 -0.094 0.000 2.370 283 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 283 S C 1.499 176.072 174.600 -0.046 0.000 1.033 283 S CA 1.678 59.786 58.200 -0.154 0.000 1.011 283 S CB -0.663 62.400 63.200 -0.229 0.000 0.852 283 S HN 0.495 nan 8.310 nan 0.000 0.457 284 D N 2.106 122.512 120.400 0.010 0.000 2.104 284 D HA -0.080 4.559 4.640 -0.001 0.000 0.194 284 D C 1.962 178.269 176.300 0.012 0.000 0.994 284 D CA 1.421 55.440 54.000 0.032 0.000 0.830 284 D CB -0.824 39.997 40.800 0.035 0.000 0.959 284 D HN 0.647 nan 8.370 nan 0.000 0.452 285 N N -0.057 118.640 118.700 -0.005 0.000 2.069 285 N HA -0.122 4.617 4.740 -0.001 0.000 0.191 285 N C 1.988 177.486 175.510 -0.018 0.000 1.031 285 N CA 0.502 53.548 53.050 -0.008 0.000 0.852 285 N CB -0.139 38.339 38.487 -0.016 0.000 1.018 285 N HN 0.105 nan 8.380 nan 0.000 0.423 286 L N 0.661 121.854 121.223 -0.050 0.000 2.079 286 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 286 L C 2.391 179.233 176.870 -0.046 0.000 1.081 286 L CA 0.957 55.750 54.840 -0.078 0.000 0.752 286 L CB -0.283 41.692 42.059 -0.141 0.000 0.896 286 L HN 0.157 nan 8.230 nan 0.000 0.433 287 S N -0.828 114.863 115.700 -0.015 0.000 2.368 287 S HA -0.191 4.279 4.470 -0.001 0.000 0.224 287 S C 2.028 176.658 174.600 0.051 0.000 1.029 287 S CA 1.132 59.349 58.200 0.029 0.000 0.988 287 S CB -0.241 62.995 63.200 0.061 0.000 0.838 287 S HN 0.353 nan 8.310 nan 0.000 0.462 288 R N 0.682 121.207 120.500 0.042 0.000 2.092 288 R HA -0.003 4.337 4.340 -0.001 0.000 0.231 288 R C 2.139 178.478 176.300 0.065 0.000 1.119 288 R CA 1.188 57.318 56.100 0.050 0.000 0.970 288 R CB -0.385 29.937 30.300 0.036 0.000 0.864 288 R HN 0.310 nan 8.270 nan 0.000 0.440 289 V N 0.500 120.450 119.914 0.059 0.000 2.951 289 V HA -0.034 4.085 4.120 -0.001 0.000 0.255 289 V C 1.892 178.081 176.094 0.158 0.000 1.088 289 V CA 1.053 63.404 62.300 0.084 0.000 1.109 289 V CB -0.061 31.794 31.823 0.052 0.000 0.724 289 V HN 0.331 nan 8.190 nan 0.000 0.471 290 I N 0.420 121.082 120.570 0.154 0.000 2.439 290 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 290 I C 1.958 178.315 176.117 0.399 0.000 1.139 290 I CA 1.672 63.163 61.300 0.318 0.000 1.438 290 I CB -0.295 37.763 38.000 0.097 0.000 1.085 290 I HN 0.405 nan 8.210 nan 0.000 0.427 291 N N -0.629 118.201 118.700 0.217 0.000 2.463 291 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 291 N C 1.844 177.428 175.510 0.123 0.000 1.078 291 N CA 0.362 53.508 53.050 0.160 0.000 0.902 291 N CB 0.206 38.757 38.487 0.106 0.000 0.970 291 N HN 0.116 nan 8.380 nan 0.000 0.451 292 S N -0.233 115.551 115.700 0.141 0.000 2.406 292 S HA -0.077 4.393 4.470 -0.001 0.000 0.224 292 S C 1.557 176.210 174.600 0.087 0.000 1.030 292 S CA 0.355 58.614 58.200 0.098 0.000 0.958 292 S CB -0.188 63.072 63.200 0.100 0.000 0.811 292 S HN 0.448 nan 8.310 nan 0.000 0.489 293 Y N 1.753 122.051 120.300 -0.004 0.000 2.616 293 Y HA 0.139 4.689 4.550 -0.001 0.000 0.296 293 Y C 1.851 177.610 175.900 -0.234 0.000 1.154 293 Y CA 0.860 58.869 58.100 -0.152 0.000 1.325 293 Y CB 0.119 38.452 38.460 -0.212 0.000 1.007 293 Y HN 0.120 nan 8.280 nan 0.000 0.542 294 K N -1.322 119.059 120.400 -0.031 0.000 2.157 294 K HA -0.016 4.303 4.320 -0.001 0.000 0.207 294 K C 2.078 178.630 176.600 -0.080 0.000 1.030 294 K CA 1.281 57.527 56.287 -0.068 0.000 0.965 294 K CB -1.072 31.455 32.500 0.045 0.000 0.877 294 K HN 0.084 nan 8.250 nan 0.000 0.460 295 T N 1.585 116.124 114.554 -0.025 0.000 3.077 295 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 295 T C 1.521 176.200 174.700 -0.035 0.000 1.146 295 T CA 0.653 62.741 62.100 -0.020 0.000 1.091 295 T CB 0.044 68.916 68.868 0.006 0.000 0.892 295 T HN -0.035 nan 8.240 nan 0.000 0.533 296 I N 0.166 120.694 120.570 -0.071 0.000 3.523 296 I HA 0.166 4.336 4.170 -0.001 0.000 0.244 296 I C 2.135 178.188 176.117 -0.106 0.000 1.110 296 I CA 0.223 61.490 61.300 -0.055 0.000 1.517 296 I CB -0.919 37.062 38.000 -0.031 0.000 1.505 296 I HN 0.142 nan 8.210 nan 0.000 0.460 297 I N 1.223 121.605 120.570 -0.314 0.000 2.264 297 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 297 I C 2.207 178.163 176.117 -0.269 0.000 1.111 297 I CA 1.593 62.628 61.300 -0.441 0.000 1.382 297 I CB -1.030 36.355 38.000 -1.024 0.000 1.060 297 I HN 0.343 nan 8.210 nan 0.000 0.418 298 E N 0.236 120.297 120.200 -0.231 0.000 2.430 298 E HA 0.269 4.618 4.350 -0.001 0.000 0.253 298 E C 1.578 178.132 176.600 -0.076 0.000 0.903 298 E CA 1.214 57.532 56.400 -0.137 0.000 1.082 298 E CB -0.116 29.509 29.700 -0.126 0.000 1.751 298 E HN 0.182 nan 8.360 nan 0.000 0.530 299 G N -1.341 107.423 108.800 -0.059 0.000 4.195 299 G HA2 0.129 4.088 3.960 -0.001 0.000 0.150 299 G HA3 0.129 4.088 3.960 -0.001 0.000 0.150 299 G C -0.146 174.741 174.900 -0.021 0.000 1.058 299 G CA 0.408 45.488 45.100 -0.033 0.000 0.859 299 G HN 0.295 nan 8.290 nan 0.000 0.547 300 Q N 0.000 119.788 119.800 -0.019 0.000 2.315 300 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 300 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 300 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 300 Q HN 0.000 nan 8.270 nan 0.000 0.481