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 2aze_1_B DATA FIRST_RESID 201 DATA SEQUENCE GRLEGLTQDL RQLQESEQQL DHLMNICTTQ LRLLSEDTDS QRLAYVTCQD DATA SEQUENCE LRSIADPAEQ MVMVIKAPPE TQLQAVDSSE NFQISLKSKQ GPIDVFLCPE DATA SEQUENCE E 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G C 0.000 174.900 174.900 -0.000 0.000 0.946 201 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 202 R N -0.237 120.263 120.500 -0.000 0.000 2.148 202 R HA 0.045 4.385 4.340 0.000 0.000 0.227 202 R C 2.181 178.481 176.300 -0.000 0.000 1.103 202 R CA 1.470 57.570 56.100 -0.000 0.000 0.983 202 R CB -0.941 29.359 30.300 -0.000 0.000 0.874 202 R HN 0.473 nan 8.270 nan 0.000 0.451 203 L N 1.850 123.073 121.223 -0.000 0.000 2.093 203 L HA -0.062 4.278 4.340 0.000 0.000 0.208 203 L C 1.700 178.570 176.870 -0.000 0.000 1.085 203 L CA 1.806 56.646 54.840 -0.000 0.000 0.755 203 L CB -0.232 41.827 42.059 -0.000 0.000 0.904 203 L HN 0.046 nan 8.230 nan 0.000 0.435 204 E N -0.516 119.684 120.200 -0.000 0.000 2.107 204 E HA -0.046 4.304 4.350 0.000 0.000 0.191 204 E C 2.141 178.741 176.600 -0.000 0.000 0.982 204 E CA 1.019 57.419 56.400 -0.000 0.000 0.809 204 E CB -0.721 28.978 29.700 -0.001 0.000 0.756 204 E HN 0.557 nan 8.360 nan 0.000 0.459 205 G N 0.777 109.577 108.800 -0.000 0.000 2.421 205 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 205 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 205 G C 1.504 176.404 174.900 -0.000 0.000 1.171 205 G CA 0.683 45.783 45.100 -0.000 0.000 0.775 205 G HN 0.159 nan 8.290 nan 0.000 0.543 206 L N 0.261 121.484 121.223 -0.000 0.000 2.141 206 L HA -0.024 4.316 4.340 0.000 0.000 0.209 206 L C 3.090 179.960 176.870 -0.000 0.000 1.094 206 L CA 1.262 56.102 54.840 -0.000 0.000 0.763 206 L CB -0.529 41.530 42.059 0.000 0.000 0.908 206 L HN 0.141 nan 8.230 nan 0.000 0.437 207 T N -1.248 113.306 114.554 -0.000 0.000 2.857 207 T HA -0.217 4.134 4.350 0.000 0.000 0.266 207 T C 1.881 176.581 174.700 -0.000 0.000 1.048 207 T CA 1.086 63.186 62.100 -0.000 0.000 1.139 207 T CB -0.025 68.843 68.868 -0.001 0.000 0.874 207 T HN 0.326 nan 8.240 nan 0.000 0.455 208 Q N 0.341 120.141 119.800 -0.000 0.000 2.119 208 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 208 Q C 1.575 177.575 176.000 -0.000 0.000 0.972 208 Q CA 1.287 57.090 55.803 -0.001 0.000 0.847 208 Q CB 0.024 28.762 28.738 -0.001 0.000 0.903 208 Q HN 0.403 nan 8.270 nan 0.000 0.433 209 D N 0.468 120.868 120.400 -0.000 0.000 2.097 209 D HA -0.135 4.505 4.640 0.000 0.000 0.197 209 D C 1.905 178.206 176.300 0.000 0.000 0.984 209 D CA 0.835 54.835 54.000 0.000 0.000 0.826 209 D CB -0.208 40.592 40.800 0.000 0.000 0.973 209 D HN 0.262 nan 8.370 nan 0.000 0.460 210 L N 0.375 121.598 121.223 0.000 0.000 2.127 210 L HA -0.134 4.206 4.340 0.000 0.000 0.211 210 L C 2.532 179.402 176.870 0.000 0.000 1.089 210 L CA 0.896 55.736 54.840 0.000 0.000 0.757 210 L CB -0.156 41.904 42.059 0.000 0.000 0.899 210 L HN -0.002 nan 8.230 nan 0.000 0.434 211 R N -0.227 120.272 120.500 -0.000 0.000 2.093 211 R HA -0.090 4.250 4.340 0.000 0.000 0.224 211 R C 2.199 178.499 176.300 -0.000 0.000 1.101 211 R CA 0.972 57.071 56.100 -0.001 0.000 0.979 211 R CB -0.239 30.060 30.300 -0.001 0.000 0.877 211 R HN 0.528 nan 8.270 nan 0.000 0.441 212 Q N 0.469 120.269 119.800 0.000 0.000 2.050 212 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 212 Q C 2.248 178.249 176.000 0.002 0.000 0.980 212 Q CA 1.271 57.075 55.803 0.001 0.000 0.840 212 Q CB -0.147 28.592 28.738 0.001 0.000 0.898 212 Q HN 0.282 nan 8.270 nan 0.000 0.424 213 L N 0.533 121.757 121.223 0.002 0.000 2.201 213 L HA -0.192 4.148 4.340 0.000 0.000 0.212 213 L C 2.659 179.531 176.870 0.003 0.000 1.105 213 L CA 0.942 55.784 54.840 0.003 0.000 0.775 213 L CB -0.424 41.637 42.059 0.002 0.000 0.913 213 L HN 0.350 nan 8.230 nan 0.000 0.440 214 Q N 0.430 120.232 119.800 0.002 0.000 2.049 214 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 214 Q C 2.091 178.093 176.000 0.003 0.000 0.971 214 Q CA 1.709 57.513 55.803 0.002 0.000 0.833 214 Q CB 0.151 28.889 28.738 0.001 0.000 0.896 214 Q HN 0.352 nan 8.270 nan 0.000 0.434 215 E N 0.290 120.491 120.200 0.001 0.000 2.077 215 E HA -0.115 4.235 4.350 0.000 0.000 0.193 215 E C 1.968 178.572 176.600 0.006 0.000 0.989 215 E CA 1.844 58.245 56.400 0.001 0.000 0.800 215 E CB -0.308 29.392 29.700 -0.001 0.000 0.746 215 E HN 0.229 nan 8.360 nan 0.000 0.452 216 S N 0.148 115.852 115.700 0.007 0.000 2.370 216 S HA -0.193 4.278 4.470 0.000 0.000 0.226 216 S C 1.891 176.500 174.600 0.015 0.000 1.033 216 S CA 1.388 59.594 58.200 0.010 0.000 1.011 216 S CB -0.339 62.866 63.200 0.008 0.000 0.852 216 S HN 0.413 nan 8.310 nan 0.000 0.457 217 E N 0.705 120.912 120.200 0.012 0.000 2.107 217 E HA -0.137 4.213 4.350 0.000 0.000 0.191 217 E C 2.180 178.793 176.600 0.022 0.000 0.982 217 E CA 0.659 57.068 56.400 0.015 0.000 0.809 217 E CB -0.025 29.681 29.700 0.011 0.000 0.756 217 E HN 0.532 nan 8.360 nan 0.000 0.459 218 Q N 0.115 119.927 119.800 0.019 0.000 2.096 218 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 218 Q C 2.235 178.265 176.000 0.049 0.000 0.982 218 Q CA 1.666 57.484 55.803 0.024 0.000 0.850 218 Q CB -0.045 28.696 28.738 0.006 0.000 0.901 218 Q HN 0.355 nan 8.270 nan 0.000 0.422 219 Q N -0.033 119.793 119.800 0.045 0.000 2.046 219 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 219 Q C 2.073 178.125 176.000 0.087 0.000 0.975 219 Q CA 0.922 56.769 55.803 0.074 0.000 0.836 219 Q CB -0.066 28.701 28.738 0.048 0.000 0.896 219 Q HN 0.216 nan 8.270 nan 0.000 0.428 220 L N 1.223 122.476 121.223 0.050 0.000 1.989 220 L HA -0.228 4.112 4.340 0.000 0.000 0.211 220 L C 1.525 178.416 176.870 0.036 0.000 1.071 220 L CA 1.947 56.807 54.840 0.033 0.000 0.749 220 L CB -0.561 41.510 42.059 0.020 0.000 0.890 220 L HN 0.183 nan 8.230 nan 0.000 0.431 221 D N -1.891 118.536 120.400 0.046 0.000 2.149 221 D HA -0.250 4.390 4.640 0.000 0.000 0.198 221 D C 2.080 178.422 176.300 0.070 0.000 0.990 221 D CA 1.502 55.529 54.000 0.046 0.000 0.839 221 D CB -0.147 40.680 40.800 0.045 0.000 0.948 221 D HN 0.524 nan 8.370 nan 0.000 0.460 222 H N 0.515 119.584 119.070 -0.002 0.000 2.321 222 H HA 0.016 4.572 4.556 0.000 0.000 0.300 222 H C 2.144 177.471 175.328 -0.002 0.000 1.087 222 H CA 1.232 57.279 56.048 -0.002 0.000 1.319 222 H CB -0.426 29.335 29.762 -0.002 0.000 1.379 222 H HN 0.061 nan 8.280 nan 0.000 0.501 223 L N -0.756 120.399 121.223 -0.114 0.000 2.083 223 L HA -0.162 4.178 4.340 0.000 0.000 0.209 223 L C 2.702 179.501 176.870 -0.119 0.000 1.083 223 L CA 1.523 56.269 54.840 -0.158 0.000 0.752 223 L CB -0.407 41.619 42.059 -0.056 0.000 0.899 223 L HN 0.348 nan 8.230 nan 0.000 0.433 224 M N -0.072 119.490 119.600 -0.063 0.000 2.117 224 M HA -0.215 4.265 4.480 0.000 0.000 0.262 224 M C 2.174 178.441 176.300 -0.055 0.000 1.065 224 M CA 1.544 56.817 55.300 -0.044 0.000 1.114 224 M CB -0.267 32.322 32.600 -0.018 0.000 1.361 224 M HN 0.207 nan 8.290 nan 0.000 0.408 225 N N 0.837 119.500 118.700 -0.061 0.000 2.036 225 N HA -0.185 4.555 4.740 0.000 0.000 0.195 225 N C 1.546 177.003 175.510 -0.088 0.000 1.037 225 N CA 1.923 54.940 53.050 -0.056 0.000 0.855 225 N CB -0.335 38.136 38.487 -0.026 0.000 1.033 225 N HN 0.421 nan 8.380 nan 0.000 0.423 226 I N 0.068 120.536 120.570 -0.170 0.000 2.163 226 I HA -0.331 3.840 4.170 0.000 0.000 0.243 226 I C 2.792 178.854 176.117 -0.090 0.000 1.085 226 I CA 0.941 62.150 61.300 -0.153 0.000 1.347 226 I CB -0.378 37.484 38.000 -0.230 0.000 1.044 226 I HN 0.275 nan 8.210 nan 0.000 0.408 227 C N 0.783 120.032 119.300 -0.084 0.000 2.432 227 C HA -0.194 4.266 4.460 0.000 0.000 0.277 227 C C 3.275 178.241 174.990 -0.039 0.000 1.249 227 C CA 2.038 61.023 59.018 -0.054 0.000 1.725 227 C CB -1.182 26.529 27.740 -0.047 0.000 2.028 227 C HN 0.674 nan 8.230 nan 0.000 0.477 228 T N -2.582 111.950 114.554 -0.036 0.000 2.951 228 T HA -0.103 4.247 4.350 0.000 0.000 0.268 228 T C 1.498 176.186 174.700 -0.021 0.000 1.073 228 T CA 2.103 64.189 62.100 -0.024 0.000 1.134 228 T CB -0.745 68.112 68.868 -0.018 0.000 0.884 228 T HN 0.559 nan 8.240 nan 0.000 0.479 229 T N 1.890 116.428 114.554 -0.026 0.000 2.777 229 T HA -0.080 4.271 4.350 0.000 0.000 0.266 229 T C 2.152 176.840 174.700 -0.020 0.000 1.040 229 T CA 1.066 63.153 62.100 -0.021 0.000 1.141 229 T CB -0.291 68.563 68.868 -0.024 0.000 0.868 229 T HN 0.295 nan 8.240 nan 0.000 0.444 230 Q N 0.850 120.635 119.800 -0.026 0.000 2.096 230 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 230 Q C 2.481 178.471 176.000 -0.018 0.000 0.982 230 Q CA 1.219 57.008 55.803 -0.022 0.000 0.850 230 Q CB -0.702 28.020 28.738 -0.026 0.000 0.901 230 Q HN 0.503 nan 8.270 nan 0.000 0.422 231 L N -0.137 121.075 121.223 -0.018 0.000 2.093 231 L HA -0.147 4.193 4.340 0.000 0.000 0.208 231 L C 2.710 179.574 176.870 -0.010 0.000 1.085 231 L CA 0.985 55.817 54.840 -0.014 0.000 0.755 231 L CB -0.368 41.683 42.059 -0.014 0.000 0.904 231 L HN 0.163 nan 8.230 nan 0.000 0.435 232 R N 0.366 120.860 120.500 -0.010 0.000 2.073 232 R HA -0.157 4.184 4.340 0.000 0.000 0.234 232 R C 2.355 178.652 176.300 -0.005 0.000 1.134 232 R CA 1.410 57.506 56.100 -0.006 0.000 0.952 232 R CB -0.260 30.037 30.300 -0.006 0.000 0.850 232 R HN 0.293 nan 8.270 nan 0.000 0.433 233 L N 0.390 121.609 121.223 -0.007 0.000 2.042 233 L HA -0.235 4.106 4.340 0.000 0.000 0.210 233 L C 2.355 179.222 176.870 -0.005 0.000 1.076 233 L CA 0.683 55.519 54.840 -0.006 0.000 0.749 233 L CB -0.459 41.596 42.059 -0.008 0.000 0.893 233 L HN 0.234 nan 8.230 nan 0.000 0.432 234 L N -0.014 121.204 121.223 -0.008 0.000 2.046 234 L HA -0.201 4.139 4.340 0.000 0.000 0.208 234 L C 2.879 179.747 176.870 -0.004 0.000 1.077 234 L CA 2.285 57.120 54.840 -0.008 0.000 0.747 234 L CB -1.004 41.048 42.059 -0.011 0.000 0.896 234 L HN 0.432 nan 8.230 nan 0.000 0.432 235 S N -1.803 113.895 115.700 -0.002 0.000 2.436 235 S HA -0.102 4.369 4.470 0.000 0.000 0.228 235 S C 1.623 176.225 174.600 0.003 0.000 1.014 235 S CA 0.706 58.907 58.200 0.001 0.000 0.950 235 S CB -0.287 62.914 63.200 0.001 0.000 0.784 235 S HN 0.543 nan 8.310 nan 0.000 0.504 236 E N 0.972 121.173 120.200 0.002 0.000 2.481 236 E HA 0.095 4.445 4.350 0.000 0.000 0.195 236 E C -0.357 176.245 176.600 0.004 0.000 1.047 236 E CA 0.199 56.601 56.400 0.003 0.000 0.867 236 E CB 0.054 29.755 29.700 0.002 0.000 0.858 236 E HN 0.536 nan 8.360 nan 0.000 0.513 237 D N -0.113 120.289 120.400 0.003 0.000 2.380 237 D HA 0.047 4.687 4.640 0.000 0.000 0.230 237 D C 0.647 176.951 176.300 0.007 0.000 1.154 237 D CA 0.096 54.098 54.000 0.003 0.000 0.859 237 D CB 1.110 41.910 40.800 -0.000 0.000 1.045 237 D HN -0.240 nan 8.370 nan 0.000 0.495 238 T N 2.520 117.080 114.554 0.009 0.000 2.720 238 T HA -0.198 4.152 4.350 0.000 0.000 0.268 238 T C 1.196 175.907 174.700 0.017 0.000 1.037 238 T CA 1.570 63.678 62.100 0.013 0.000 1.144 238 T CB -0.203 68.672 68.868 0.012 0.000 0.864 238 T HN 0.497 nan 8.240 nan 0.000 0.444 239 D N 0.157 120.565 120.400 0.013 0.000 2.144 239 D HA -0.029 4.611 4.640 0.000 0.000 0.200 239 D C 2.316 178.624 176.300 0.013 0.000 0.978 239 D CA 0.843 54.852 54.000 0.015 0.000 0.833 239 D CB -0.009 40.797 40.800 0.010 0.000 0.961 239 D HN 0.198 nan 8.370 nan 0.000 0.470 240 S N -0.288 115.414 115.700 0.004 0.000 2.355 240 S HA -0.140 4.330 4.470 0.000 0.000 0.222 240 S C 1.855 176.456 174.600 0.003 0.000 1.031 240 S CA 0.661 58.858 58.200 -0.006 0.000 0.993 240 S CB -0.213 62.981 63.200 -0.010 0.000 0.859 240 S HN 0.267 nan 8.310 nan 0.000 0.453 241 Q N 1.228 121.037 119.800 0.015 0.000 2.061 241 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 241 Q C 2.255 178.288 176.000 0.056 0.000 0.984 241 Q CA 1.292 57.112 55.803 0.029 0.000 0.846 241 Q CB -0.596 28.159 28.738 0.027 0.000 0.902 241 Q HN 0.505 nan 8.270 nan 0.000 0.421 242 R N 0.400 120.935 120.500 0.060 0.000 2.139 242 R HA -0.116 4.224 4.340 0.000 0.000 0.243 242 R C 1.769 178.170 176.300 0.169 0.000 1.145 242 R CA 1.099 57.256 56.100 0.095 0.000 0.976 242 R CB -0.124 30.218 30.300 0.069 0.000 0.866 242 R HN 0.253 nan 8.270 nan 0.000 0.449 243 L N 0.368 121.644 121.223 0.088 0.000 2.607 243 L HA 0.233 4.573 4.340 0.000 0.000 0.228 243 L C 0.630 177.376 176.870 -0.208 0.000 1.123 243 L CA -0.142 54.692 54.840 -0.009 0.000 0.890 243 L CB 0.507 42.533 42.059 -0.056 0.000 1.103 243 L HN 0.090 nan 8.230 nan 0.000 0.468 244 A N 0.654 123.445 122.820 -0.047 0.000 3.004 244 A HA 0.377 4.697 4.320 0.000 0.000 0.286 244 A C -0.768 176.832 177.584 0.026 0.000 1.632 244 A CA -0.114 51.885 52.037 -0.064 0.000 1.339 244 A CB -1.047 17.948 19.000 -0.008 0.000 1.136 244 A HN 0.360 nan 8.150 nan 0.000 0.577 245 Y N -0.821 119.488 120.300 0.015 0.000 2.597 245 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 245 Y C -0.687 175.226 175.900 0.021 0.000 1.097 245 Y CA -2.018 56.095 58.100 0.022 0.000 1.037 245 Y CB 0.831 39.306 38.460 0.024 0.000 1.305 245 Y HN 0.524 nan 8.280 nan 0.000 0.463 246 V N -0.405 119.695 119.914 0.309 0.000 2.715 246 V HA 0.870 4.990 4.120 0.000 0.000 0.310 246 V C 0.219 176.467 176.094 0.256 0.000 1.054 246 V CA -0.102 62.336 62.300 0.230 0.000 0.928 246 V CB 1.055 32.943 31.823 0.108 0.000 1.007 246 V HN 1.273 nan 8.190 nan 0.000 0.437 247 T N 0.029 114.705 114.554 0.203 0.000 2.770 247 T HA 0.198 4.548 4.350 0.000 0.000 0.281 247 T C 1.082 175.837 174.700 0.091 0.000 0.981 247 T CA 0.413 62.592 62.100 0.132 0.000 0.955 247 T CB 0.894 69.831 68.868 0.115 0.000 1.060 247 T HN 0.862 nan 8.240 nan 0.000 0.531 248 C N -0.198 119.142 119.300 0.067 0.000 2.464 248 C HA 0.097 4.557 4.460 0.000 0.000 0.278 248 C C 2.922 177.940 174.990 0.046 0.000 1.375 248 C CA 0.332 59.385 59.018 0.059 0.000 1.761 248 C CB -1.461 26.310 27.740 0.051 0.000 1.944 248 C HN 1.030 nan 8.230 nan 0.000 0.509 249 Q N 1.080 120.906 119.800 0.044 0.000 2.167 249 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 249 Q C 1.488 177.508 176.000 0.035 0.000 0.970 249 Q CA 1.511 57.336 55.803 0.035 0.000 0.855 249 Q CB -0.013 28.745 28.738 0.034 0.000 0.911 249 Q HN 0.590 nan 8.270 nan 0.000 0.438 250 D N 0.358 120.785 120.400 0.044 0.000 2.084 250 D HA -0.162 4.478 4.640 0.000 0.000 0.194 250 D C 1.753 178.070 176.300 0.029 0.000 0.990 250 D CA 0.989 55.011 54.000 0.038 0.000 0.826 250 D CB -0.229 40.602 40.800 0.051 0.000 0.971 250 D HN 0.301 nan 8.370 nan 0.000 0.453 251 L N 0.615 121.858 121.223 0.034 0.000 2.353 251 L HA -0.114 4.227 4.340 0.000 0.000 0.220 251 L C 2.515 179.394 176.870 0.016 0.000 1.133 251 L CA 0.624 55.477 54.840 0.023 0.000 0.798 251 L CB -0.100 41.974 42.059 0.026 0.000 0.922 251 L HN 0.008 nan 8.230 nan 0.000 0.445 252 R N -0.157 120.355 120.500 0.019 0.000 2.057 252 R HA -0.112 4.229 4.340 0.000 0.000 0.229 252 R C 2.495 178.800 176.300 0.010 0.000 1.136 252 R CA 1.648 57.757 56.100 0.015 0.000 0.952 252 R CB -0.446 29.864 30.300 0.017 0.000 0.848 252 R HN 0.421 nan 8.270 nan 0.000 0.430 253 S N 1.120 116.826 115.700 0.010 0.000 2.493 253 S HA -0.129 4.341 4.470 0.000 0.000 0.243 253 S C 1.736 176.338 174.600 0.003 0.000 0.991 253 S CA 1.335 59.539 58.200 0.006 0.000 0.957 253 S CB -0.437 62.767 63.200 0.007 0.000 0.756 253 S HN 0.479 nan 8.310 nan 0.000 0.521 254 I N -2.996 117.576 120.570 0.002 0.000 4.227 254 I HA 0.762 4.932 4.170 0.000 0.000 0.334 254 I C 0.265 176.380 176.117 -0.004 0.000 1.341 254 I CA -0.320 60.979 61.300 -0.002 0.000 1.123 254 I CB 0.699 38.697 38.000 -0.003 0.000 1.097 254 I HN 0.287 nan 8.210 nan 0.000 0.399 255 A N 2.103 124.922 122.820 -0.001 0.000 1.668 255 A HA 0.345 4.666 4.320 0.000 0.000 0.256 255 A C -1.516 176.070 177.584 0.003 0.000 0.976 255 A CA -0.461 51.575 52.037 -0.002 0.000 0.862 255 A CB -0.723 18.273 19.000 -0.007 0.000 0.979 255 A HN 0.370 nan 8.150 nan 0.000 0.330 256 D N 2.786 123.189 120.400 0.005 0.000 2.264 256 D HA 0.443 5.084 4.640 0.000 0.000 0.250 256 D C -2.457 173.849 176.300 0.009 0.000 1.113 256 D CA -1.907 52.098 54.000 0.009 0.000 0.871 256 D CB 1.305 42.110 40.800 0.009 0.000 1.167 256 D HN 0.105 nan 8.370 nan 0.000 0.447 257 P HA 0.166 nan 4.420 nan 0.000 0.262 257 P C -0.079 177.229 177.300 0.013 0.000 1.647 257 P CA 0.126 63.234 63.100 0.014 0.000 0.865 257 P CB 0.156 31.868 31.700 0.021 0.000 1.834 258 A N -0.548 122.278 122.820 0.011 0.000 2.066 258 A HA 0.175 4.495 4.320 0.000 0.000 0.198 258 A C 1.787 179.376 177.584 0.008 0.000 1.405 258 A CA 0.449 52.491 52.037 0.010 0.000 0.973 258 A CB 0.191 19.196 19.000 0.009 0.000 1.026 258 A HN 0.067 nan 8.150 nan 0.000 0.474 259 E N -0.912 119.293 120.200 0.007 0.000 2.391 259 E HA 0.227 4.577 4.350 0.000 0.000 0.206 259 E C 0.614 177.218 176.600 0.007 0.000 0.851 259 E CA 0.290 56.694 56.400 0.007 0.000 1.059 259 E CB 0.548 30.251 29.700 0.006 0.000 1.065 259 E HN 0.564 nan 8.360 nan 0.000 0.512 260 Q N 0.201 120.005 119.800 0.006 0.000 2.345 260 Q HA 0.397 4.737 4.340 0.000 0.000 0.268 260 Q C -1.009 174.994 176.000 0.005 0.000 1.054 260 Q CA -0.588 55.218 55.803 0.004 0.000 0.835 260 Q CB 1.454 30.192 28.738 0.001 0.000 1.339 260 Q HN 0.061 nan 8.270 nan 0.000 0.447 261 M N 3.541 123.143 119.600 0.004 0.000 2.216 261 M HA 0.381 4.862 4.480 0.000 0.000 0.356 261 M C -1.549 174.749 176.300 -0.003 0.000 1.205 261 M CA -0.473 54.830 55.300 0.004 0.000 1.122 261 M CB 0.940 33.544 32.600 0.007 0.000 1.571 261 M HN 0.469 nan 8.290 nan 0.000 0.464 262 V N 6.674 126.586 119.914 -0.004 0.000 2.487 262 V HA 0.479 4.599 4.120 0.000 0.000 0.298 262 V C -0.502 175.571 176.094 -0.036 0.000 1.028 262 V CA -0.623 61.666 62.300 -0.018 0.000 0.860 262 V CB 1.805 33.621 31.823 -0.012 0.000 0.991 262 V HN 0.956 nan 8.190 nan 0.000 0.427 263 M N 5.229 124.790 119.600 -0.064 0.000 2.311 263 M HA 0.662 5.142 4.480 0.000 0.000 0.325 263 M C -1.496 174.692 176.300 -0.187 0.000 1.061 263 M CA -0.540 54.696 55.300 -0.108 0.000 0.957 263 M CB 1.815 34.369 32.600 -0.076 0.000 1.646 263 M HN 0.458 nan 8.290 nan 0.000 0.434 264 V N 6.417 126.117 119.914 -0.358 0.000 2.398 264 V HA 0.475 4.595 4.120 0.000 0.000 0.286 264 V C -0.288 175.512 176.094 -0.489 0.000 1.026 264 V CA -0.523 61.482 62.300 -0.492 0.000 0.868 264 V CB 1.412 32.735 31.823 -0.834 0.000 0.982 264 V HN 0.754 nan 8.190 nan 0.000 0.443 265 I N 4.960 125.367 120.570 -0.272 0.000 2.412 265 I HA 0.484 4.654 4.170 0.000 0.000 0.296 265 I C 0.102 176.150 176.117 -0.115 0.000 0.987 265 I CA -0.400 60.798 61.300 -0.169 0.000 1.180 265 I CB 1.601 39.542 38.000 -0.098 0.000 1.340 265 I HN 0.473 nan 8.210 nan 0.000 0.455 266 K N 5.852 126.219 120.400 -0.055 0.000 2.626 266 K HA 0.625 4.945 4.320 0.000 0.000 0.223 266 K C -1.040 175.569 176.600 0.016 0.000 0.992 266 K CA -0.421 55.867 56.287 0.001 0.000 1.024 266 K CB 1.848 34.383 32.500 0.059 0.000 1.225 266 K HN 0.673 nan 8.250 nan 0.000 0.498 267 A N 3.391 126.214 122.820 0.004 0.000 2.303 267 A HA 0.639 4.959 4.320 0.000 0.000 0.317 267 A C -2.156 175.435 177.584 0.011 0.000 1.149 267 A CA -1.415 50.627 52.037 0.008 0.000 0.822 267 A CB 0.093 19.093 19.000 0.000 0.000 1.131 267 A HN 0.368 nan 8.150 nan 0.000 0.493 268 P HA 0.229 nan 4.420 nan 0.000 0.271 268 P C -2.579 174.726 177.300 0.008 0.000 1.238 268 P CA -0.798 62.310 63.100 0.012 0.000 0.794 268 P CB -0.793 30.914 31.700 0.012 0.000 0.959 269 P HA -0.017 nan 4.420 nan 0.000 0.270 269 P C 0.470 177.772 177.300 0.004 0.000 1.227 269 P CA 0.535 63.638 63.100 0.005 0.000 0.788 269 P CB 0.090 31.793 31.700 0.005 0.000 0.926 270 E N -3.215 116.987 120.200 0.002 0.000 4.086 270 E HA -0.184 4.167 4.350 0.000 0.000 0.363 270 E C 0.382 176.983 176.600 0.002 0.000 0.616 270 E CA 1.590 57.991 56.400 0.002 0.000 1.293 270 E CB -2.389 27.313 29.700 0.003 0.000 1.747 270 E HN 0.745 nan 8.360 nan 0.000 0.405 271 T N -0.143 114.412 114.554 0.002 0.000 2.900 271 T HA 0.258 4.608 4.350 0.000 0.000 0.307 271 T C 0.390 175.090 174.700 -0.001 0.000 1.065 271 T CA -0.025 62.076 62.100 0.001 0.000 1.105 271 T CB 1.384 70.253 68.868 0.002 0.000 0.979 271 T HN 0.064 nan 8.240 nan 0.000 0.544 272 Q N 1.332 121.131 119.800 -0.000 0.000 2.245 272 Q HA 0.552 4.892 4.340 0.000 0.000 0.256 272 Q C -0.882 175.116 176.000 -0.002 0.000 0.942 272 Q CA -0.791 55.012 55.803 -0.001 0.000 0.896 272 Q CB 2.373 31.111 28.738 0.000 0.000 1.272 272 Q HN 0.713 nan 8.270 nan 0.000 0.442 273 L N 2.133 123.353 121.223 -0.004 0.000 2.349 273 L HA 0.399 4.739 4.340 0.000 0.000 0.278 273 L C -1.188 175.680 176.870 -0.004 0.000 0.996 273 L CA -0.303 54.534 54.840 -0.006 0.000 0.825 273 L CB 1.735 43.788 42.059 -0.011 0.000 1.243 273 L HN 0.595 nan 8.230 nan 0.000 0.412 274 Q N 3.836 123.636 119.800 -0.000 0.000 2.331 274 Q HA 0.734 5.074 4.340 0.000 0.000 0.267 274 Q C -1.246 174.757 176.000 0.006 0.000 1.006 274 Q CA -0.675 55.130 55.803 0.003 0.000 0.818 274 Q CB 2.039 30.781 28.738 0.007 0.000 1.276 274 Q HN 0.800 nan 8.270 nan 0.000 0.450 275 A N 3.260 126.082 122.820 0.004 0.000 2.317 275 A HA 0.739 5.059 4.320 0.000 0.000 0.327 275 A C -1.143 176.457 177.584 0.027 0.000 1.178 275 A CA -0.485 51.557 52.037 0.008 0.000 0.817 275 A CB 1.392 20.382 19.000 -0.016 0.000 1.189 275 A HN 0.518 nan 8.150 nan 0.000 0.489 276 V N 2.421 122.370 119.914 0.059 0.000 2.638 276 V HA 0.307 4.427 4.120 0.000 0.000 0.306 276 V C -1.094 175.102 176.094 0.170 0.000 1.052 276 V CA -0.634 61.716 62.300 0.084 0.000 0.885 276 V CB 2.030 33.892 31.823 0.064 0.000 0.999 276 V HN 0.946 nan 8.190 nan 0.000 0.424 277 D N 3.083 123.585 120.400 0.170 0.000 2.428 277 D HA 0.354 4.995 4.640 0.000 0.000 0.221 277 D C 0.254 176.623 176.300 0.116 0.000 1.123 277 D CA 0.388 54.544 54.000 0.259 0.000 0.869 277 D CB 1.389 42.333 40.800 0.239 0.000 1.032 277 D HN 0.463 nan 8.370 nan 0.000 0.506 278 S N 1.200 116.932 115.700 0.053 0.000 2.661 278 S HA 0.056 4.526 4.470 0.000 0.000 0.265 278 S C 1.499 176.073 174.600 -0.042 0.000 1.225 278 S CA -0.536 57.658 58.200 -0.010 0.000 0.986 278 S CB 1.264 64.441 63.200 -0.037 0.000 1.008 278 S HN 0.471 nan 8.310 nan 0.000 0.565 279 S N 0.385 116.060 115.700 -0.042 0.000 2.469 279 S HA -0.080 4.390 4.470 0.000 0.000 0.238 279 S C 1.185 175.733 174.600 -0.087 0.000 0.998 279 S CA 1.508 59.680 58.200 -0.047 0.000 0.957 279 S CB -0.292 62.888 63.200 -0.034 0.000 0.764 279 S HN 0.739 nan 8.310 nan 0.000 0.514 280 E N -0.620 119.501 120.200 -0.132 0.000 2.629 280 E HA 0.115 4.465 4.350 0.000 0.000 0.203 280 E C 0.033 176.482 176.600 -0.251 0.000 0.939 280 E CA -0.253 56.050 56.400 -0.162 0.000 1.439 280 E CB -0.346 29.294 29.700 -0.100 0.000 1.490 280 E HN 0.645 nan 8.360 nan 0.000 0.804 281 N N -0.062 118.462 118.700 -0.293 0.000 2.934 281 N HA 0.501 5.241 4.740 0.000 0.000 0.253 281 N C -1.550 173.729 175.510 -0.386 0.000 1.466 281 N CA -0.895 51.925 53.050 -0.382 0.000 0.858 281 N CB 1.311 39.697 38.487 -0.170 0.000 1.459 281 N HN -0.131 nan 8.380 nan 0.000 0.532 282 F N -0.199 119.749 119.950 -0.003 0.000 2.492 282 F HA 0.465 4.992 4.527 0.000 0.000 0.327 282 F C -0.132 175.665 175.800 -0.005 0.000 1.079 282 F CA -0.789 57.209 58.000 -0.004 0.000 0.967 282 F CB 2.042 41.039 39.000 -0.005 0.000 1.169 282 F HN 0.484 nan 8.300 nan 0.000 0.472 283 Q N 2.383 122.308 119.800 0.207 0.000 2.377 283 Q HA 0.664 5.004 4.340 0.000 0.000 0.279 283 Q C -1.786 174.255 176.000 0.068 0.000 1.049 283 Q CA -0.900 54.966 55.803 0.105 0.000 0.825 283 Q CB 3.104 31.883 28.738 0.067 0.000 1.401 283 Q HN 0.705 nan 8.270 nan 0.000 0.404 284 I N 1.523 122.118 120.570 0.041 0.000 2.406 284 I HA 0.360 4.530 4.170 0.000 0.000 0.290 284 I C -0.596 175.530 176.117 0.015 0.000 0.999 284 I CA -0.631 60.680 61.300 0.019 0.000 1.124 284 I CB 2.162 40.164 38.000 0.004 0.000 1.289 284 I HN 0.661 nan 8.210 nan 0.000 0.441 285 S N 7.370 123.076 115.700 0.011 0.000 2.454 285 S HA 0.742 5.212 4.470 0.000 0.000 0.306 285 S C -0.868 173.734 174.600 0.003 0.000 1.100 285 S CA -0.583 57.622 58.200 0.009 0.000 1.087 285 S CB 0.711 63.917 63.200 0.011 0.000 1.019 285 S HN 0.449 nan 8.310 nan 0.000 0.480 286 L N 4.447 125.671 121.223 0.002 0.000 2.325 286 L HA 0.612 4.952 4.340 0.000 0.000 0.281 286 L C -0.259 176.612 176.870 0.003 0.000 1.004 286 L CA -0.631 54.209 54.840 0.000 0.000 0.823 286 L CB 1.631 43.689 42.059 -0.002 0.000 1.236 286 L HN 0.540 nan 8.230 nan 0.000 0.415 287 K N 2.206 122.608 120.400 0.003 0.000 2.483 287 K HA 0.416 4.736 4.320 0.000 0.000 0.256 287 K C -0.838 175.764 176.600 0.004 0.000 0.961 287 K CA -0.231 56.058 56.287 0.004 0.000 0.873 287 K CB 1.768 34.271 32.500 0.004 0.000 1.107 287 K HN 0.531 nan 8.250 nan 0.000 0.432 288 S N 3.768 119.471 115.700 0.005 0.000 2.429 288 S HA 0.218 4.688 4.470 0.000 0.000 0.302 288 S C 0.727 175.330 174.600 0.006 0.000 1.115 288 S CA -0.621 57.582 58.200 0.005 0.000 1.095 288 S CB 0.890 64.095 63.200 0.007 0.000 0.987 288 S HN 0.611 nan 8.310 nan 0.000 0.474 289 K N 2.649 123.052 120.400 0.005 0.000 2.217 289 K HA 0.028 4.349 4.320 0.000 0.000 0.202 289 K C 0.457 177.060 176.600 0.005 0.000 1.051 289 K CA 0.941 57.231 56.287 0.005 0.000 0.952 289 K CB -0.113 32.389 32.500 0.004 0.000 0.736 289 K HN 0.872 nan 8.250 nan 0.000 0.453 290 Q N -1.579 118.224 119.800 0.006 0.000 2.345 290 Q HA 0.573 4.914 4.340 0.000 0.000 0.275 290 Q C -0.346 175.659 176.000 0.008 0.000 1.063 290 Q CA -0.534 55.273 55.803 0.007 0.000 0.819 290 Q CB 1.913 30.655 28.738 0.006 0.000 1.356 290 Q HN 0.099 nan 8.270 nan 0.000 0.418 291 G N 1.891 110.697 108.800 0.009 0.000 2.722 291 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 291 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 291 G C -2.745 172.162 174.900 0.013 0.000 1.282 291 G CA -0.493 44.614 45.100 0.011 0.000 0.817 291 G HN 0.746 nan 8.290 nan 0.000 0.605 292 P HA 0.572 nan 4.420 nan 0.000 0.278 292 P C -0.035 177.279 177.300 0.023 0.000 1.238 292 P CA -0.594 62.517 63.100 0.018 0.000 0.794 292 P CB 1.448 33.160 31.700 0.020 0.000 0.955 293 I N 0.403 120.987 120.570 0.023 0.000 2.488 293 I HA 0.559 4.729 4.170 0.000 0.000 0.299 293 I C -0.696 175.444 176.117 0.039 0.000 0.984 293 I CA -0.291 61.025 61.300 0.025 0.000 1.250 293 I CB 1.288 39.296 38.000 0.013 0.000 1.389 293 I HN 0.091 nan 8.210 nan 0.000 0.488 294 D N 5.363 125.795 120.400 0.053 0.000 2.362 294 D HA 0.605 5.245 4.640 0.000 0.000 0.247 294 D C -1.534 174.812 176.300 0.077 0.000 1.050 294 D CA -0.210 53.850 54.000 0.100 0.000 0.839 294 D CB 2.017 42.911 40.800 0.156 0.000 1.283 294 D HN 0.426 nan 8.370 nan 0.000 0.477 295 V N 4.377 124.355 119.914 0.106 0.000 2.760 295 V HA 0.707 4.827 4.120 0.000 0.000 0.309 295 V C -0.573 175.608 176.094 0.144 0.000 1.077 295 V CA -0.751 61.553 62.300 0.008 0.000 0.910 295 V CB 1.388 33.208 31.823 -0.005 0.000 1.008 295 V HN 0.544 nan 8.190 nan 0.000 0.424 296 F N 2.966 122.917 119.950 0.002 0.000 2.779 296 F HA 0.900 5.427 4.527 0.000 0.000 0.316 296 F C -1.618 174.183 175.800 0.002 0.000 1.164 296 F CA -1.141 56.860 58.000 0.001 0.000 0.924 296 F CB 1.024 40.023 39.000 -0.001 0.000 1.348 296 F HN 0.303 nan 8.300 nan 0.000 0.467 297 L N 0.650 122.034 121.223 0.268 0.000 2.421 297 L HA 0.723 5.063 4.340 0.000 0.000 0.267 297 L C -0.689 176.303 176.870 0.203 0.000 1.036 297 L CA -0.699 54.228 54.840 0.145 0.000 0.829 297 L CB 1.707 43.822 42.059 0.093 0.000 1.437 297 L HN 0.935 nan 8.230 nan 0.000 0.488 298 C N 1.256 120.623 119.300 0.112 0.000 2.417 298 C HA 0.629 5.089 4.460 0.000 0.000 0.324 298 C C -2.248 172.781 174.990 0.066 0.000 1.240 298 C CA -1.040 58.038 59.018 0.100 0.000 1.632 298 C CB 1.249 29.030 27.740 0.069 0.000 2.241 298 C HN 0.519 nan 8.230 nan 0.000 0.499 299 P HA 0.377 nan 4.420 nan 0.000 0.288 299 P C -0.185 177.130 177.300 0.026 0.000 1.363 299 P CA 0.506 63.626 63.100 0.033 0.000 0.837 299 P CB 0.833 32.546 31.700 0.022 0.000 0.981 300 E N 1.034 121.248 120.200 0.022 0.000 1.669 300 E HA -0.021 4.330 4.350 0.000 0.000 0.205 300 E C 0.081 176.690 176.600 0.015 0.000 0.997 300 E CA -0.057 56.353 56.400 0.017 0.000 1.175 300 E CB 0.149 29.859 29.700 0.018 0.000 4.216 300 E HN 0.468 nan 8.360 nan 0.000 0.831 301 E N 0.000 120.210 120.200 0.017 0.000 2.725 301 E HA 0.000 4.350 4.350 0.000 0.000 0.291 301 E CA 0.000 56.409 56.400 0.015 0.000 0.976 301 E CB 0.000 29.710 29.700 0.017 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440