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 2pks_1_C DATA FIRST_RESID 185 DATA SEQUENCE GQPSVLQVVN LPIVERPVcK DSTRIRITDN MFcAGYKPDE GKRGDAcEGD DATA SEQUENCE SGGPFVMKSP FNNRWYQMGI VSWGEGcDRD GKYGFYTHVF RLKKWIQKVI DATA SEQUENCE DQ 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 185 G HA2 0.000 nan 3.960 nan 0.000 0.244 185 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 185 G C 0.000 174.906 174.900 0.011 0.000 0.946 185 G CA 0.000 45.105 45.100 0.009 0.000 0.502 186 Q N 0.870 120.676 119.800 0.009 0.000 2.204 186 Q HA 0.552 4.890 4.340 -0.003 0.000 0.254 186 Q C -2.089 173.916 176.000 0.009 0.000 0.981 186 Q CA -1.324 54.485 55.803 0.010 0.000 0.897 186 Q CB 1.880 30.624 28.738 0.009 0.000 1.273 186 Q HN 0.452 nan 8.270 nan 0.000 0.464 187 P HA 0.199 nan 4.420 nan 0.000 0.283 187 P C -0.143 177.159 177.300 0.004 0.000 1.271 187 P CA -0.474 62.630 63.100 0.006 0.000 0.841 187 P CB 1.165 32.870 31.700 0.007 0.000 1.122 188 S N -0.836 114.865 115.700 0.002 0.000 2.478 188 S HA 0.154 4.622 4.470 -0.003 0.000 0.222 188 S C 0.972 175.571 174.600 -0.001 0.000 1.008 188 S CA 0.276 58.476 58.200 0.001 0.000 0.928 188 S CB -0.731 62.469 63.200 -0.000 0.000 0.781 188 S HN 0.505 nan 8.310 nan 0.000 0.518 189 V N -1.198 118.715 119.914 -0.002 0.000 3.001 189 V HA 0.709 4.827 4.120 -0.003 0.000 0.314 189 V C -0.244 175.846 176.094 -0.006 0.000 1.099 189 V CA -1.643 60.653 62.300 -0.006 0.000 0.989 189 V CB 1.231 33.048 31.823 -0.009 0.000 1.040 189 V HN 0.239 nan 8.190 nan 0.000 0.434 190 L N 3.175 124.391 121.223 -0.011 0.000 2.653 190 L HA 0.160 4.498 4.340 -0.003 0.000 0.288 190 L C 0.306 177.168 176.870 -0.012 0.000 1.243 190 L CA 1.376 56.208 54.840 -0.013 0.000 0.906 190 L CB -0.102 41.943 42.059 -0.024 0.000 1.154 190 L HN 0.863 nan 8.230 nan 0.000 0.498 191 Q N 3.933 123.730 119.800 -0.005 0.000 2.215 191 Q HA 0.628 4.966 4.340 -0.003 0.000 0.256 191 Q C -1.002 174.995 176.000 -0.005 0.000 0.972 191 Q CA -0.586 55.217 55.803 -0.001 0.000 0.889 191 Q CB 2.312 31.057 28.738 0.012 0.000 1.281 191 Q HN 0.589 nan 8.270 nan 0.000 0.456 192 V N 0.705 120.616 119.914 -0.005 0.000 2.841 192 V HA 0.752 4.870 4.120 -0.003 0.000 0.310 192 V C -1.605 174.495 176.094 0.009 0.000 1.090 192 V CA -0.655 61.638 62.300 -0.013 0.000 0.930 192 V CB 2.336 34.134 31.823 -0.041 0.000 1.014 192 V HN 0.523 nan 8.190 nan 0.000 0.425 193 V N 6.004 125.926 119.914 0.014 0.000 2.851 193 V HA 0.628 4.746 4.120 -0.003 0.000 0.307 193 V C -1.086 175.020 176.094 0.021 0.000 1.129 193 V CA -0.709 61.617 62.300 0.043 0.000 0.932 193 V CB 2.590 34.461 31.823 0.080 0.000 1.024 193 V HN 1.011 nan 8.190 nan 0.000 0.426 194 N N 5.796 124.524 118.700 0.046 0.000 2.498 194 N HA 0.728 5.467 4.740 -0.003 0.000 0.287 194 N C -1.106 174.426 175.510 0.037 0.000 1.097 194 N CA -0.183 52.875 53.050 0.014 0.000 0.973 194 N CB 2.004 40.516 38.487 0.042 0.000 1.153 194 N HN 0.576 nan 8.380 nan 0.000 0.472 195 L N 1.995 123.186 121.223 -0.053 0.000 2.472 195 L HA 0.468 4.806 4.340 -0.003 0.000 0.260 195 L C -2.461 174.313 176.870 -0.160 0.000 0.963 195 L CA -1.736 53.012 54.840 -0.153 0.000 0.829 195 L CB 2.899 44.960 42.059 0.003 0.000 1.348 195 L HN 0.307 nan 8.230 nan 0.000 0.408 196 P HA 0.375 nan 4.420 nan 0.000 0.290 196 P C -0.440 176.793 177.300 -0.111 0.000 1.276 196 P CA -0.377 62.610 63.100 -0.187 0.000 0.808 196 P CB 0.917 32.478 31.700 -0.232 0.000 0.966 197 I N 1.924 122.455 120.570 -0.066 0.000 2.752 197 I HA 0.045 4.213 4.170 -0.003 0.000 0.287 197 I C 0.484 176.511 176.117 -0.149 0.000 1.188 197 I CA 0.173 61.400 61.300 -0.120 0.000 1.427 197 I CB 0.339 38.210 38.000 -0.215 0.000 1.365 197 I HN 0.047 nan 8.210 nan 0.000 0.585 198 V N 5.182 124.979 119.914 -0.194 0.000 2.715 198 V HA 0.211 4.329 4.120 -0.003 0.000 0.310 198 V C -0.219 175.742 176.094 -0.220 0.000 1.054 198 V CA -0.930 61.217 62.300 -0.255 0.000 0.928 198 V CB 1.933 33.458 31.823 -0.496 0.000 1.007 198 V HN 0.658 nan 8.190 nan 0.000 0.437 199 E N 1.857 121.952 120.200 -0.175 0.000 2.442 199 E HA 0.074 4.422 4.350 -0.003 0.000 0.262 199 E C 1.102 177.633 176.600 -0.114 0.000 1.004 199 E CA 0.111 56.442 56.400 -0.114 0.000 0.928 199 E CB 0.314 29.968 29.700 -0.077 0.000 0.937 199 E HN 0.518 nan 8.360 nan 0.000 0.446 200 R N 4.025 124.491 120.500 -0.057 0.000 2.134 200 R HA -0.173 4.166 4.340 -0.003 0.000 0.248 200 R C -0.770 175.529 176.300 -0.001 0.000 1.143 200 R CA 1.962 58.053 56.100 -0.015 0.000 0.957 200 R CB -0.805 29.509 30.300 0.023 0.000 0.867 200 R HN 0.525 nan 8.270 nan 0.000 0.441 201 P HA -0.022 nan 4.420 nan 0.000 0.227 201 P C 1.233 178.542 177.300 0.014 0.000 1.161 201 P CA 0.822 63.934 63.100 0.019 0.000 0.788 201 P CB 0.132 31.841 31.700 0.016 0.000 0.822 202 V N 0.132 120.023 119.914 -0.039 0.000 2.453 202 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 202 V C 2.857 178.903 176.094 -0.080 0.000 1.048 202 V CA 1.693 63.958 62.300 -0.059 0.000 1.049 202 V CB -1.504 30.232 31.823 -0.146 0.000 0.672 202 V HN 0.167 nan 8.190 nan 0.000 0.457 203 c N 0.052 118.563 118.600 -0.148 0.000 2.413 203 c HA -0.178 4.390 4.570 -0.003 0.000 0.278 203 c C 2.783 177.027 174.090 0.257 0.000 1.224 203 c CA 1.134 57.435 56.329 -0.047 0.000 1.732 203 c CB -0.952 41.489 42.510 -0.115 0.000 2.050 203 c HN 0.521 nan 8.230 nan 0.000 0.463 204 K N 0.558 121.072 120.400 0.190 0.000 2.044 204 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 204 K C 1.356 178.055 176.600 0.165 0.000 1.049 204 K CA 1.894 58.292 56.287 0.185 0.000 0.927 204 K CB -0.344 32.229 32.500 0.122 0.000 0.713 204 K HN 0.439 nan 8.250 nan 0.000 0.443 205 D N -0.192 120.291 120.400 0.139 0.000 2.371 205 D HA -0.069 4.569 4.640 -0.003 0.000 0.221 205 D C 1.513 177.914 176.300 0.169 0.000 0.986 205 D CA 0.794 54.871 54.000 0.130 0.000 0.899 205 D CB 0.069 40.931 40.800 0.104 0.000 0.902 205 D HN 0.200 nan 8.370 nan 0.000 0.530 206 S N -1.912 113.936 115.700 0.246 0.000 2.575 206 S HA 0.121 4.589 4.470 -0.003 0.000 0.215 206 S C 0.800 175.543 174.600 0.239 0.000 0.966 206 S CA -0.240 58.133 58.200 0.287 0.000 0.911 206 S CB 0.603 64.100 63.200 0.495 0.000 0.780 206 S HN 0.047 nan 8.310 nan 0.000 0.514 207 T N -0.009 114.669 114.554 0.206 0.000 2.840 207 T HA 0.430 4.779 4.350 -0.003 0.000 0.317 207 T C -0.129 174.630 174.700 0.098 0.000 1.401 207 T CA -0.762 61.435 62.100 0.162 0.000 1.028 207 T CB 1.819 70.815 68.868 0.213 0.000 1.317 207 T HN 0.094 nan 8.240 nan 0.000 0.495 208 R N 1.518 122.049 120.500 0.051 0.000 2.246 208 R HA 0.333 4.671 4.340 -0.003 0.000 0.199 208 R C 0.406 176.689 176.300 -0.028 0.000 0.984 208 R CA 0.171 56.278 56.100 0.011 0.000 1.015 208 R CB -0.033 30.262 30.300 -0.008 0.000 0.930 208 R HN 0.601 nan 8.270 nan 0.000 0.475 209 I N 1.986 122.519 120.570 -0.062 0.000 2.556 209 I HA -0.002 4.166 4.170 -0.003 0.000 0.284 209 I C 0.640 176.707 176.117 -0.083 0.000 1.114 209 I CA 0.099 61.296 61.300 -0.171 0.000 1.418 209 I CB 0.732 38.455 38.000 -0.462 0.000 1.394 209 I HN 0.024 nan 8.210 nan 0.000 0.552 210 R N 6.639 127.084 120.500 -0.092 0.000 2.351 210 R HA 0.185 4.523 4.340 -0.003 0.000 0.318 210 R C -0.698 175.613 176.300 0.018 0.000 1.055 210 R CA -0.505 55.580 56.100 -0.025 0.000 0.968 210 R CB 0.261 30.540 30.300 -0.035 0.000 0.974 210 R HN 0.419 nan 8.270 nan 0.000 0.439 211 I N 4.370 124.996 120.570 0.094 0.000 2.428 211 I HA 0.111 4.279 4.170 -0.003 0.000 0.289 211 I C 1.062 177.262 176.117 0.139 0.000 1.019 211 I CA 0.027 61.435 61.300 0.180 0.000 1.351 211 I CB 1.199 39.352 38.000 0.256 0.000 1.412 211 I HN 0.748 nan 8.210 nan 0.000 0.513 212 T N 0.828 115.475 114.554 0.155 0.000 2.927 212 T HA 0.381 4.729 4.350 -0.003 0.000 0.286 212 T C 0.573 175.350 174.700 0.128 0.000 1.040 212 T CA -0.632 61.533 62.100 0.108 0.000 1.010 212 T CB 1.655 70.566 68.868 0.071 0.000 1.177 212 T HN 0.433 nan 8.240 nan 0.000 0.546 213 D N 0.372 120.822 120.400 0.083 0.000 2.348 213 D HA 0.005 4.643 4.640 -0.003 0.000 0.216 213 D C 0.767 177.111 176.300 0.074 0.000 0.970 213 D CA 0.557 54.601 54.000 0.074 0.000 0.889 213 D CB -0.070 40.739 40.800 0.014 0.000 0.912 213 D HN 0.506 nan 8.370 nan 0.000 0.524 214 N N 0.419 119.170 118.700 0.086 0.000 2.389 214 N HA 0.095 4.833 4.740 -0.003 0.000 0.237 214 N C 0.010 175.658 175.510 0.230 0.000 1.148 214 N CA 0.214 53.339 53.050 0.125 0.000 0.854 214 N CB 0.518 39.040 38.487 0.058 0.000 1.115 214 N HN 0.242 nan 8.380 nan 0.000 0.492 215 M N 0.446 120.212 119.600 0.276 0.000 2.433 215 M HA 0.424 4.902 4.480 -0.003 0.000 0.290 215 M C -1.269 175.195 176.300 0.273 0.000 1.173 215 M CA -0.970 54.466 55.300 0.227 0.000 0.905 215 M CB 2.415 35.187 32.600 0.288 0.000 1.692 215 M HN -0.029 nan 8.290 nan 0.000 0.462 216 F N 0.397 120.367 119.950 0.033 0.000 2.620 216 F HA 0.946 5.471 4.527 -0.004 0.000 0.320 216 F C -0.609 174.995 175.800 -0.325 0.000 1.069 216 F CA -1.317 56.603 58.000 -0.133 0.000 0.953 216 F CB 0.822 39.687 39.000 -0.226 0.000 1.322 216 F HN 0.797 nan 8.300 nan 0.000 0.479 217 c N 1.444 119.840 118.600 -0.339 0.000 2.595 217 c HA 1.033 5.601 4.570 -0.003 0.000 0.338 217 c C -0.368 173.571 174.090 -0.252 0.000 1.219 217 c CA -0.068 55.845 56.329 -0.694 0.000 1.811 217 c CB 0.704 42.334 42.510 -1.466 0.000 2.313 217 c HN 1.495 nan 8.230 nan 0.000 0.499 218 A N 0.922 123.661 122.820 -0.136 0.000 2.594 218 A HA 1.038 5.357 4.320 -0.003 0.000 0.295 218 A C -0.238 177.418 177.584 0.119 0.000 1.071 218 A CA 0.284 52.313 52.037 -0.013 0.000 0.685 218 A CB 1.200 20.193 19.000 -0.013 0.000 1.285 218 A HN 2.979 nan 8.150 nan 0.000 0.405 219 G N -0.744 108.096 108.800 0.067 0.000 2.350 219 G HA2 0.453 4.411 3.960 -0.003 0.000 0.305 219 G HA3 0.453 4.411 3.960 -0.003 0.000 0.305 219 G C -1.533 173.368 174.900 0.001 0.000 1.479 219 G CA -0.906 44.244 45.100 0.083 0.000 0.949 219 G HN 0.861 nan 8.290 nan 0.000 0.651 220 Y N 1.095 121.482 120.300 0.145 0.000 2.346 220 Y HA 0.447 4.995 4.550 -0.004 0.000 0.330 220 Y C 1.502 177.482 175.900 0.134 0.000 1.178 220 Y CA 0.048 58.220 58.100 0.121 0.000 1.331 220 Y CB 1.020 39.518 38.460 0.063 0.000 1.253 220 Y HN 0.386 nan 8.280 nan 0.000 0.529 221 K N 4.678 125.274 120.400 0.328 0.000 2.276 221 K HA 0.032 4.351 4.320 -0.003 0.000 0.259 221 K C -1.511 175.176 176.600 0.145 0.000 1.001 221 K CA -1.305 55.137 56.287 0.258 0.000 0.927 221 K CB 0.319 32.951 32.500 0.219 0.000 0.969 221 K HN 0.384 nan 8.250 nan 0.000 0.490 222 P HA -0.201 nan 4.420 nan 0.000 0.218 222 P C 0.505 177.832 177.300 0.046 0.000 1.149 222 P CA 1.546 64.669 63.100 0.039 0.000 0.817 222 P CB 0.112 31.825 31.700 0.022 0.000 0.785 223 D N 0.786 121.222 120.400 0.059 0.000 2.075 223 D HA -0.222 4.416 4.640 -0.003 0.000 0.196 223 D C 1.868 178.191 176.300 0.039 0.000 0.985 223 D CA 1.289 55.316 54.000 0.045 0.000 0.834 223 D CB -1.176 39.652 40.800 0.047 0.000 0.987 223 D HN 0.044 nan 8.370 nan 0.000 0.452 224 E N -0.297 119.943 120.200 0.066 0.000 2.301 224 E HA -0.308 4.040 4.350 -0.003 0.000 0.224 224 E C 1.754 178.337 176.600 -0.028 0.000 1.092 224 E CA 2.141 58.571 56.400 0.051 0.000 0.913 224 E CB -0.717 29.077 29.700 0.157 0.000 0.776 224 E HN 0.631 nan 8.360 nan 0.000 0.465 225 G N -0.026 108.758 108.800 -0.026 0.000 2.304 225 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.252 225 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.252 225 G C 0.169 174.986 174.900 -0.138 0.000 1.014 225 G CA 0.558 45.620 45.100 -0.063 0.000 0.619 225 G HN 0.233 nan 8.290 nan 0.000 0.525 226 K N 1.465 121.680 120.400 -0.308 0.000 2.368 226 K HA 0.388 4.706 4.320 -0.003 0.000 0.282 226 K C 1.160 177.594 176.600 -0.276 0.000 1.035 226 K CA -0.164 55.824 56.287 -0.498 0.000 0.973 226 K CB 0.642 32.452 32.500 -1.150 0.000 0.957 226 K HN 0.383 nan 8.250 nan 0.000 0.474 227 R N 0.503 120.949 120.500 -0.091 0.000 2.596 227 R HA 0.542 4.880 4.340 -0.003 0.000 0.216 227 R C 0.021 176.432 176.300 0.185 0.000 1.348 227 R CA -0.700 55.438 56.100 0.063 0.000 1.009 227 R CB 0.461 30.778 30.300 0.028 0.000 1.947 227 R HN 0.800 nan 8.270 nan 0.000 0.526 228 G N 0.909 109.798 108.800 0.148 0.000 3.055 228 G HA2 0.069 4.027 3.960 -0.003 0.000 0.685 228 G HA3 0.069 4.027 3.960 -0.003 0.000 0.685 228 G C -1.688 173.301 174.900 0.148 0.000 1.212 228 G CA -0.463 44.734 45.100 0.162 0.000 0.822 228 G HN 0.587 nan 8.290 nan 0.000 0.610 229 D N 0.027 120.500 120.400 0.121 0.000 2.694 229 D HA 0.780 5.418 4.640 -0.003 0.000 0.260 229 D C 0.459 176.830 176.300 0.119 0.000 1.250 229 D CA 0.696 54.769 54.000 0.122 0.000 0.763 229 D CB 1.505 42.355 40.800 0.083 0.000 1.311 229 D HN 1.303 nan 8.370 nan 0.000 0.420 230 A N 0.153 123.054 122.820 0.136 0.000 2.310 230 A HA 0.684 5.002 4.320 -0.003 0.000 0.260 230 A C 0.105 177.722 177.584 0.054 0.000 1.112 230 A CA -0.034 52.062 52.037 0.098 0.000 0.804 230 A CB 0.435 19.492 19.000 0.095 0.000 1.081 230 A HN 0.711 nan 8.150 nan 0.000 0.499 231 c N -1.562 117.064 118.600 0.043 0.000 3.272 231 c HA 0.463 5.031 4.570 -0.003 0.000 0.363 231 c C -0.801 173.309 174.090 0.033 0.000 1.514 231 c CA -0.674 55.677 56.329 0.037 0.000 1.185 231 c CB 0.436 42.969 42.510 0.038 0.000 1.716 231 c HN 0.995 nan 8.230 nan 0.000 0.440 232 E N 0.741 120.960 120.200 0.032 0.000 2.502 232 E HA 0.363 4.711 4.350 -0.003 0.000 0.261 232 E C 1.074 177.690 176.600 0.027 0.000 0.974 232 E CA 1.461 57.878 56.400 0.029 0.000 0.936 232 E CB 0.166 29.881 29.700 0.025 0.000 0.926 232 E HN 1.320 nan 8.360 nan 0.000 0.459 233 G N 3.332 112.148 108.800 0.026 0.000 2.363 233 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.238 233 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.238 233 G C 0.743 175.662 174.900 0.032 0.000 1.062 233 G CA 0.324 45.440 45.100 0.026 0.000 0.629 233 G HN 0.622 nan 8.290 nan 0.000 0.514 234 D N 1.308 121.730 120.400 0.037 0.000 2.277 234 D HA 0.172 4.811 4.640 -0.003 0.000 0.208 234 D C 1.550 177.881 176.300 0.051 0.000 0.962 234 D CA 0.884 54.913 54.000 0.048 0.000 0.865 234 D CB -0.128 40.708 40.800 0.059 0.000 0.939 234 D HN 0.413 nan 8.370 nan 0.000 0.510 235 S N -0.506 115.217 115.700 0.037 0.000 2.593 235 S HA 0.164 4.632 4.470 -0.003 0.000 0.303 235 S C 1.662 176.292 174.600 0.051 0.000 1.267 235 S CA 0.963 59.184 58.200 0.036 0.000 1.047 235 S CB 0.558 63.779 63.200 0.034 0.000 0.777 235 S HN 0.505 nan 8.310 nan 0.000 0.498 236 G N 2.109 110.945 108.800 0.060 0.000 2.353 236 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.258 236 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.258 236 G C 0.560 175.517 174.900 0.094 0.000 1.013 236 G CA 0.420 45.565 45.100 0.076 0.000 0.622 236 G HN 1.213 nan 8.290 nan 0.000 0.535 237 G N 1.005 109.863 108.800 0.096 0.000 2.716 237 G HA2 0.481 4.439 3.960 -0.003 0.000 0.251 237 G HA3 0.481 4.439 3.960 -0.003 0.000 0.251 237 G C -1.932 173.062 174.900 0.156 0.000 1.224 237 G CA 0.125 45.289 45.100 0.107 0.000 0.891 237 G HN 0.445 nan 8.290 nan 0.000 0.561 238 P HA 0.272 nan 4.420 nan 0.000 0.292 238 P C -1.235 176.198 177.300 0.221 0.000 1.287 238 P CA -0.533 62.673 63.100 0.177 0.000 0.800 238 P CB 1.168 32.931 31.700 0.105 0.000 0.945 239 F N 5.455 125.484 119.950 0.132 0.000 2.404 239 F HA 0.372 4.898 4.527 -0.002 0.000 0.358 239 F C -0.138 175.727 175.800 0.107 0.000 1.120 239 F CA -0.361 57.673 58.000 0.057 0.000 1.144 239 F CB 0.668 39.613 39.000 -0.092 0.000 1.133 239 F HN 0.175 nan 8.300 nan 0.000 0.495 240 V N 4.531 124.361 119.914 -0.140 0.000 2.815 240 V HA 0.698 4.816 4.120 -0.003 0.000 0.314 240 V C -0.675 175.431 176.094 0.020 0.000 1.064 240 V CA -1.006 61.348 62.300 0.090 0.000 0.952 240 V CB 2.060 33.991 31.823 0.179 0.000 1.020 240 V HN 0.840 nan 8.190 nan 0.000 0.439 241 M N 2.578 122.280 119.600 0.171 0.000 2.446 241 M HA 0.525 5.003 4.480 -0.003 0.000 0.294 241 M C -0.852 175.389 176.300 -0.098 0.000 1.158 241 M CA -0.559 54.753 55.300 0.020 0.000 0.899 241 M CB 2.711 35.305 32.600 -0.010 0.000 1.687 241 M HN 0.814 nan 8.290 nan 0.000 0.455 242 K N 1.577 121.650 120.400 -0.546 0.000 2.248 242 K HA 0.335 4.654 4.320 -0.003 0.000 0.281 242 K C -0.294 176.006 176.600 -0.499 0.000 1.054 242 K CA -0.145 55.574 56.287 -0.947 0.000 0.903 242 K CB 1.172 32.702 32.500 -1.617 0.000 1.077 242 K HN 0.652 nan 8.250 nan 0.000 0.474 243 S N 5.399 120.933 115.700 -0.277 0.000 2.488 243 S HA 0.163 4.631 4.470 -0.003 0.000 0.278 243 S C -1.504 172.833 174.600 -0.438 0.000 1.259 243 S CA -1.389 56.647 58.200 -0.275 0.000 1.061 243 S CB 0.682 63.929 63.200 0.079 0.000 0.910 243 S HN 0.611 nan 8.310 nan 0.000 0.491 244 P HA 0.102 nan 4.420 nan 0.000 0.245 244 P C 0.387 177.430 177.300 -0.428 0.000 1.212 244 P CA 0.406 63.166 63.100 -0.567 0.000 0.774 244 P CB -0.057 31.294 31.700 -0.581 0.000 0.999 245 F N 1.233 121.149 119.950 -0.057 0.000 2.505 245 F HA 0.164 4.689 4.527 -0.002 0.000 0.289 245 F C 1.823 177.609 175.800 -0.022 0.000 1.101 245 F CA 0.639 58.615 58.000 -0.041 0.000 1.446 245 F CB -1.193 37.780 39.000 -0.046 0.000 1.123 245 F HN 0.078 nan 8.300 nan 0.000 0.564 246 N N -1.087 117.682 118.700 0.116 0.000 2.160 246 N HA 0.094 4.832 4.740 -0.003 0.000 0.226 246 N C -0.310 175.203 175.510 0.004 0.000 1.256 246 N CA 0.161 53.259 53.050 0.081 0.000 0.890 246 N CB -0.223 38.345 38.487 0.135 0.000 1.116 246 N HN 0.113 nan 8.380 nan 0.000 0.517 247 N N 0.114 118.769 118.700 -0.075 0.000 2.708 247 N HA -0.193 4.545 4.740 -0.003 0.000 0.251 247 N C -1.008 174.398 175.510 -0.174 0.000 1.123 247 N CA 0.551 53.515 53.050 -0.142 0.000 0.739 247 N CB -0.685 37.751 38.487 -0.085 0.000 1.113 247 N HN 0.445 nan 8.380 nan 0.000 0.561 248 R N -0.170 120.238 120.500 -0.153 0.000 2.474 248 R HA 0.285 4.623 4.340 -0.003 0.000 0.295 248 R C -0.626 175.488 176.300 -0.311 0.000 0.980 248 R CA -0.570 55.417 56.100 -0.189 0.000 0.934 248 R CB 0.719 30.883 30.300 -0.226 0.000 1.101 248 R HN 0.105 nan 8.270 nan 0.000 0.469 249 W N 2.336 123.490 121.300 -0.243 0.000 2.287 249 W HA 0.202 4.864 4.660 0.004 0.000 0.313 249 W C -0.266 176.053 176.519 -0.332 0.000 1.267 249 W CA 0.150 57.384 57.345 -0.186 0.000 1.201 249 W CB 0.345 29.733 29.460 -0.119 0.000 1.196 249 W HN 0.415 nan 8.180 nan 0.000 0.536 250 Y N 1.275 121.686 120.300 0.184 0.000 2.409 250 Y HA 0.221 4.770 4.550 -0.002 0.000 0.339 250 Y C 0.212 176.218 175.900 0.178 0.000 1.033 250 Y CA -1.297 56.889 58.100 0.143 0.000 1.094 250 Y CB 1.718 40.221 38.460 0.073 0.000 1.210 250 Y HN 0.314 nan 8.280 nan 0.000 0.456 251 Q N 3.316 123.306 119.800 0.316 0.000 2.390 251 Q HA 0.225 4.563 4.340 -0.003 0.000 0.249 251 Q C -0.121 176.078 176.000 0.332 0.000 0.996 251 Q CA -0.498 55.482 55.803 0.295 0.000 0.899 251 Q CB 0.659 29.538 28.738 0.235 0.000 1.216 251 Q HN 0.758 nan 8.270 nan 0.000 0.465 252 M N 1.968 121.792 119.600 0.372 0.000 2.394 252 M HA 0.272 4.750 4.480 -0.003 0.000 0.266 252 M C 0.764 177.306 176.300 0.403 0.000 1.098 252 M CA 0.616 56.105 55.300 0.315 0.000 1.149 252 M CB -0.079 32.636 32.600 0.190 0.000 1.369 252 M HN 0.576 nan 8.290 nan 0.000 0.450 253 G N 0.234 109.332 108.800 0.497 0.000 2.642 253 G HA2 0.702 4.660 3.960 -0.003 0.000 0.293 253 G HA3 0.702 4.660 3.960 -0.003 0.000 0.293 253 G C -1.384 173.721 174.900 0.342 0.000 1.341 253 G CA -0.619 44.698 45.100 0.362 0.000 0.916 253 G HN 0.130 nan 8.290 nan 0.000 0.474 254 I N 1.002 121.723 120.570 0.251 0.000 2.354 254 I HA 0.225 4.393 4.170 -0.003 0.000 0.292 254 I C 0.234 176.468 176.117 0.196 0.000 0.989 254 I CA -0.936 60.499 61.300 0.225 0.000 1.188 254 I CB 2.071 40.164 38.000 0.155 0.000 1.342 254 I HN 0.101 nan 8.210 nan 0.000 0.457 255 V N 5.640 125.692 119.914 0.229 0.000 2.539 255 V HA -0.068 4.050 4.120 -0.003 0.000 0.300 255 V C 0.862 176.890 176.094 -0.111 0.000 1.019 255 V CA 0.828 63.132 62.300 0.007 0.000 1.160 255 V CB 0.488 32.374 31.823 0.106 0.000 0.901 255 V HN 0.998 nan 8.190 nan 0.000 0.481 256 S N 5.362 120.884 115.700 -0.297 0.000 3.393 256 S HA 0.357 4.826 4.470 -0.003 0.000 0.209 256 S C -0.110 174.508 174.600 0.031 0.000 0.897 256 S CA -0.085 58.066 58.200 -0.082 0.000 0.825 256 S CB 0.644 63.833 63.200 -0.019 0.000 0.898 256 S HN 0.868 nan 8.310 nan 0.000 0.615 257 W N 0.587 121.783 121.300 -0.174 0.000 3.118 257 W HA 0.695 5.353 4.660 -0.004 0.000 0.328 257 W C -0.669 175.824 176.519 -0.043 0.000 1.239 257 W CA -0.770 56.511 57.345 -0.106 0.000 1.176 257 W CB 0.582 29.973 29.460 -0.116 0.000 1.433 257 W HN 0.602 nan 8.180 nan 0.000 0.562 258 G N 0.657 109.640 108.800 0.305 0.000 2.673 258 G HA2 0.419 4.377 3.960 -0.003 0.000 0.292 258 G HA3 0.419 4.377 3.960 -0.003 0.000 0.292 258 G C -2.090 172.978 174.900 0.280 0.000 1.450 258 G CA -0.909 44.325 45.100 0.223 0.000 0.837 258 G HN 0.432 nan 8.290 nan 0.000 0.505 259 E N 0.694 121.037 120.200 0.240 0.000 1.986 259 E HA 0.482 4.830 4.350 -0.003 0.000 0.264 259 E C 0.813 177.471 176.600 0.096 0.000 1.023 259 E CA 0.687 57.184 56.400 0.160 0.000 0.834 259 E CB 0.892 30.686 29.700 0.157 0.000 1.111 259 E HN 1.323 nan 8.360 nan 0.000 0.417 260 G N 1.852 110.698 108.800 0.076 0.000 2.888 260 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.441 260 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.441 260 G C -0.246 174.684 174.900 0.050 0.000 1.461 260 G CA -0.680 44.451 45.100 0.051 0.000 0.897 260 G HN 0.603 nan 8.290 nan 0.000 0.547 261 c N 0.075 118.698 118.600 0.037 0.000 2.329 261 c HA 0.669 5.237 4.570 -0.003 0.000 0.329 261 c C 0.645 174.751 174.090 0.027 0.000 1.275 261 c CA 0.912 57.263 56.329 0.035 0.000 1.726 261 c CB 0.861 43.392 42.510 0.036 0.000 2.291 261 c HN 1.304 nan 8.230 nan 0.000 0.514 262 D N 1.598 122.012 120.400 0.024 0.000 2.716 262 D HA -0.160 4.479 4.640 -0.003 0.000 0.239 262 D C 0.030 176.330 176.300 0.000 0.000 1.125 262 D CA 0.882 54.893 54.000 0.018 0.000 0.681 262 D CB -0.461 40.359 40.800 0.033 0.000 1.070 262 D HN 0.696 nan 8.370 nan 0.000 0.432 263 R N 0.633 121.122 120.500 -0.019 0.000 2.540 263 R HA 0.522 4.860 4.340 -0.003 0.000 0.287 263 R C -0.157 176.100 176.300 -0.072 0.000 0.980 263 R CA -0.849 55.234 56.100 -0.028 0.000 0.966 263 R CB 0.821 31.113 30.300 -0.013 0.000 1.106 263 R HN 0.150 nan 8.270 nan 0.000 0.480 264 D N -0.013 120.354 120.400 -0.056 0.000 2.372 264 D HA 0.230 4.868 4.640 -0.003 0.000 0.243 264 D C 1.119 177.357 176.300 -0.103 0.000 1.121 264 D CA 0.932 54.886 54.000 -0.076 0.000 0.898 264 D CB 0.778 41.560 40.800 -0.030 0.000 1.202 264 D HN 0.738 nan 8.370 nan 0.000 0.428 265 G N 0.674 109.379 108.800 -0.158 0.000 2.196 265 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.268 265 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.268 265 G C 0.187 174.948 174.900 -0.232 0.000 0.975 265 G CA 0.337 45.361 45.100 -0.127 0.000 0.648 265 G HN 0.399 nan 8.290 nan 0.000 0.538 266 K N -0.588 119.589 120.400 -0.372 0.000 2.123 266 K HA 0.720 5.038 4.320 -0.003 0.000 0.248 266 K C -0.793 175.393 176.600 -0.691 0.000 0.969 266 K CA -0.558 55.561 56.287 -0.280 0.000 0.882 266 K CB 1.538 34.003 32.500 -0.059 0.000 1.080 266 K HN 0.223 nan 8.250 nan 0.000 0.441 267 Y N -1.515 118.833 120.300 0.080 0.000 2.553 267 Y HA 0.344 4.892 4.550 -0.003 0.000 0.347 267 Y C 0.633 176.484 175.900 -0.082 0.000 1.019 267 Y CA -1.168 56.903 58.100 -0.048 0.000 1.032 267 Y CB 1.736 40.066 38.460 -0.218 0.000 1.284 267 Y HN 0.722 nan 8.280 nan 0.000 0.466 268 G N 1.248 110.068 108.800 0.033 0.000 2.406 268 G HA2 0.403 4.361 3.960 -0.003 0.000 0.251 268 G HA3 0.403 4.361 3.960 -0.003 0.000 0.251 268 G C -1.322 173.315 174.900 -0.438 0.000 1.271 268 G CA -0.032 44.999 45.100 -0.116 0.000 0.859 268 G HN 0.311 nan 8.290 nan 0.000 0.540 269 F N 0.404 119.811 119.950 -0.905 0.000 2.450 269 F HA 0.583 5.108 4.527 -0.004 0.000 0.332 269 F C -0.346 174.696 175.800 -1.265 0.000 1.093 269 F CA -0.485 56.864 58.000 -1.085 0.000 1.003 269 F CB 2.034 39.989 39.000 -1.741 0.000 1.151 269 F HN 0.342 nan 8.300 nan 0.000 0.474 270 Y N -0.322 119.580 120.300 -0.665 0.000 2.477 270 Y HA 0.400 4.948 4.550 -0.004 0.000 0.347 270 Y C 0.048 175.655 175.900 -0.489 0.000 0.981 270 Y CA -1.390 56.292 58.100 -0.698 0.000 1.033 270 Y CB 1.743 39.424 38.460 -1.298 0.000 1.245 270 Y HN 0.397 nan 8.280 nan 0.000 0.455 271 T N 2.763 117.272 114.554 -0.076 0.000 2.799 271 T HA -0.027 4.321 4.350 -0.003 0.000 0.296 271 T C -0.168 174.627 174.700 0.159 0.000 0.947 271 T CA -0.144 61.992 62.100 0.060 0.000 1.141 271 T CB -0.237 68.688 68.868 0.095 0.000 0.891 271 T HN 0.455 nan 8.240 nan 0.000 0.533 272 H N 4.476 123.634 119.070 0.147 0.000 3.215 272 H HA 0.093 4.648 4.556 -0.003 0.000 0.253 272 H C 1.021 176.489 175.328 0.233 0.000 1.102 272 H CA -0.427 55.794 56.048 0.288 0.000 1.482 272 H CB 0.041 29.958 29.762 0.258 0.000 1.542 272 H HN 0.395 nan 8.280 nan 0.000 0.498 273 V N 6.245 126.416 119.914 0.428 0.000 2.343 273 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 273 V C 2.217 178.539 176.094 0.380 0.000 1.051 273 V CA 1.841 64.356 62.300 0.358 0.000 1.036 273 V CB -0.877 31.141 31.823 0.325 0.000 0.654 273 V HN 0.614 nan 8.190 nan 0.000 0.451 274 F N 1.336 121.519 119.950 0.387 0.000 2.186 274 F HA -0.098 4.427 4.527 -0.004 0.000 0.299 274 F C 2.557 178.472 175.800 0.191 0.000 1.090 274 F CA 1.447 59.618 58.000 0.284 0.000 1.307 274 F CB -0.308 38.844 39.000 0.255 0.000 1.019 274 F HN -0.061 nan 8.300 nan 0.000 0.489 275 R N 0.545 120.977 120.500 -0.113 0.000 2.200 275 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 275 R C 1.635 177.797 176.300 -0.231 0.000 1.127 275 R CA 1.192 57.069 56.100 -0.373 0.000 0.989 275 R CB -0.776 29.297 30.300 -0.379 0.000 0.869 275 R HN 0.394 nan 8.270 nan 0.000 0.459 276 L N -0.040 121.147 121.223 -0.060 0.000 2.769 276 L HA 0.173 4.512 4.340 -0.003 0.000 0.240 276 L C 1.987 178.920 176.870 0.105 0.000 1.163 276 L CA -0.111 54.753 54.840 0.040 0.000 0.962 276 L CB 0.087 42.203 42.059 0.094 0.000 1.258 276 L HN -0.057 nan 8.230 nan 0.000 0.513 277 K N 1.031 121.413 120.400 -0.030 0.000 2.063 277 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 277 K C 1.928 178.552 176.600 0.039 0.000 1.048 277 K CA 1.433 57.736 56.287 0.026 0.000 0.928 277 K CB 0.146 32.651 32.500 0.009 0.000 0.713 277 K HN 0.220 nan 8.250 nan 0.000 0.442 278 K N -0.532 119.866 120.400 -0.002 0.000 2.063 278 K HA -0.222 4.097 4.320 -0.003 0.000 0.208 278 K C 1.805 178.460 176.600 0.091 0.000 1.048 278 K CA 1.863 58.170 56.287 0.032 0.000 0.928 278 K CB -0.270 32.238 32.500 0.014 0.000 0.713 278 K HN 0.287 nan 8.250 nan 0.000 0.442 279 W N 1.355 122.638 121.300 -0.029 0.000 2.363 279 W HA -0.134 4.523 4.660 -0.004 0.000 0.296 279 W C 1.495 178.018 176.519 0.008 0.000 1.212 279 W CA 1.220 58.560 57.345 -0.008 0.000 1.260 279 W CB -0.208 29.248 29.460 -0.007 0.000 1.131 279 W HN -0.025 nan 8.180 nan 0.000 0.530 280 I N 0.322 120.905 120.570 0.022 0.000 2.142 280 I HA -0.366 3.802 4.170 -0.003 0.000 0.240 280 I C 2.628 178.626 176.117 -0.198 0.000 1.078 280 I CA 1.782 62.994 61.300 -0.146 0.000 1.343 280 I CB -0.687 37.367 38.000 0.089 0.000 1.046 280 I HN 0.005 nan 8.210 nan 0.000 0.405 281 Q N 1.239 120.989 119.800 -0.084 0.000 2.014 281 Q HA -0.246 4.092 4.340 -0.003 0.000 0.207 281 Q C 2.102 178.024 176.000 -0.130 0.000 0.993 281 Q CA 1.864 57.623 55.803 -0.073 0.000 0.850 281 Q CB -0.237 28.491 28.738 -0.017 0.000 0.916 281 Q HN 0.256 nan 8.270 nan 0.000 0.417 282 K N -0.759 119.550 120.400 -0.151 0.000 2.032 282 K HA -0.181 4.137 4.320 -0.003 0.000 0.218 282 K C 1.942 178.389 176.600 -0.254 0.000 1.054 282 K CA 1.933 58.118 56.287 -0.170 0.000 0.941 282 K CB -0.555 31.861 32.500 -0.139 0.000 0.720 282 K HN 0.140 nan 8.250 nan 0.000 0.449 283 V N 1.323 120.957 119.914 -0.467 0.000 2.720 283 V HA -0.209 3.909 4.120 -0.003 0.000 0.256 283 V C 2.074 178.018 176.094 -0.249 0.000 1.082 283 V CA 1.436 63.473 62.300 -0.439 0.000 1.101 283 V CB -0.400 30.983 31.823 -0.734 0.000 0.693 283 V HN 0.281 nan 8.190 nan 0.000 0.479 284 I N -0.311 120.140 120.570 -0.199 0.000 2.703 284 I HA -0.082 4.086 4.170 -0.003 0.000 0.259 284 I C 2.155 178.225 176.117 -0.078 0.000 1.151 284 I CA 0.766 61.996 61.300 -0.116 0.000 1.470 284 I CB -0.257 37.692 38.000 -0.086 0.000 1.112 284 I HN 0.291 nan 8.210 nan 0.000 0.437 285 D N 0.413 120.768 120.400 -0.075 0.000 2.087 285 D HA -0.121 4.517 4.640 -0.003 0.000 0.192 285 D C 0.963 177.235 176.300 -0.046 0.000 0.993 285 D CA 1.256 55.227 54.000 -0.049 0.000 0.828 285 D CB -0.077 40.698 40.800 -0.042 0.000 0.968 285 D HN 0.228 nan 8.370 nan 0.000 0.448 286 Q N 0.000 119.766 119.800 -0.056 0.000 2.315 286 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 286 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 286 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481