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 1wu9_1_B DATA FIRST_RESID 191 DATA SEQUENCE DEAAELMQQV NVLKLTVEDL EKERDFYFGK LRNIELICQE NEGENDPVLQ DATA SEQUENCE RIVDILYATD EGFVIPD 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 191 D HA 0.000 nan 4.640 nan 0.000 0.175 191 D C 0.000 176.299 176.300 -0.001 0.000 2.045 191 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 191 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 192 E N 2.675 122.875 120.200 -0.001 0.000 2.106 192 E HA -0.037 4.256 4.350 -0.094 0.000 0.192 192 E C 1.754 178.353 176.600 -0.001 0.000 0.984 192 E CA 1.941 58.340 56.400 -0.001 0.000 0.806 192 E CB 0.067 29.766 29.700 -0.001 0.000 0.750 192 E HN 0.469 nan 8.360 nan 0.000 0.458 193 A N 0.825 123.644 122.820 -0.001 0.000 1.902 193 A HA -0.057 4.206 4.320 -0.094 0.000 0.217 193 A C 2.458 180.041 177.584 -0.002 0.000 1.181 193 A CA 2.136 54.172 52.037 -0.002 0.000 0.623 193 A CB -1.081 17.918 19.000 -0.002 0.000 0.818 193 A HN 0.395 nan 8.150 nan 0.000 0.443 194 A N -0.305 122.514 122.820 -0.002 0.000 1.902 194 A HA -0.166 4.097 4.320 -0.094 0.000 0.217 194 A C 1.915 179.498 177.584 -0.002 0.000 1.181 194 A CA 1.755 53.791 52.037 -0.002 0.000 0.623 194 A CB -0.551 18.448 19.000 -0.002 0.000 0.818 194 A HN 0.616 nan 8.150 nan 0.000 0.443 195 E N -0.209 119.990 120.200 -0.002 0.000 2.077 195 E HA -0.140 4.153 4.350 -0.094 0.000 0.193 195 E C 1.895 178.493 176.600 -0.002 0.000 0.989 195 E CA 1.253 57.652 56.400 -0.002 0.000 0.800 195 E CB -0.265 29.434 29.700 -0.002 0.000 0.746 195 E HN 0.626 nan 8.360 nan 0.000 0.452 196 L N 0.232 121.453 121.223 -0.002 0.000 2.156 196 L HA -0.102 4.181 4.340 -0.094 0.000 0.208 196 L C 2.539 179.408 176.870 -0.003 0.000 1.095 196 L CA 0.653 55.491 54.840 -0.002 0.000 0.770 196 L CB -0.214 41.844 42.059 -0.002 0.000 0.914 196 L HN 0.251 nan 8.230 nan 0.000 0.439 197 M N -0.421 119.177 119.600 -0.003 0.000 2.175 197 M HA -0.230 4.193 4.480 -0.094 0.000 0.264 197 M C 2.308 178.606 176.300 -0.003 0.000 1.063 197 M CA 1.605 56.903 55.300 -0.003 0.000 1.119 197 M CB 0.074 32.673 32.600 -0.003 0.000 1.377 197 M HN 0.155 nan 8.290 nan 0.000 0.415 198 Q N 0.582 120.380 119.800 -0.003 0.000 2.084 198 Q HA -0.238 4.046 4.340 -0.094 0.000 0.202 198 Q C 1.893 177.891 176.000 -0.003 0.000 0.978 198 Q CA 2.159 57.960 55.803 -0.003 0.000 0.844 198 Q CB -0.421 28.316 28.738 -0.003 0.000 0.898 198 Q HN 0.660 nan 8.270 nan 0.000 0.426 199 Q N -0.931 118.867 119.800 -0.003 0.000 2.084 199 Q HA -0.118 4.165 4.340 -0.094 0.000 0.202 199 Q C 1.974 177.972 176.000 -0.003 0.000 0.978 199 Q CA 1.635 57.436 55.803 -0.003 0.000 0.844 199 Q CB 0.078 28.815 28.738 -0.002 0.000 0.898 199 Q HN 0.357 nan 8.270 nan 0.000 0.426 200 V N 1.723 121.634 119.914 -0.004 0.000 2.295 200 V HA -0.287 3.776 4.120 -0.094 0.000 0.246 200 V C 1.889 177.980 176.094 -0.005 0.000 1.049 200 V CA 1.921 64.219 62.300 -0.004 0.000 1.024 200 V CB -0.638 31.183 31.823 -0.004 0.000 0.648 200 V HN 0.424 nan 8.190 nan 0.000 0.447 201 N N 0.058 118.755 118.700 -0.005 0.000 2.120 201 N HA -0.123 4.561 4.740 -0.094 0.000 0.188 201 N C 1.740 177.246 175.510 -0.006 0.000 1.024 201 N CA 1.347 54.394 53.050 -0.006 0.000 0.852 201 N CB -0.548 37.936 38.487 -0.005 0.000 1.003 201 N HN 0.353 nan 8.380 nan 0.000 0.424 202 V N 1.498 121.408 119.914 -0.006 0.000 2.307 202 V HA -0.128 3.935 4.120 -0.094 0.000 0.245 202 V C 2.377 178.468 176.094 -0.006 0.000 1.045 202 V CA 1.099 63.396 62.300 -0.006 0.000 1.024 202 V CB -0.495 31.325 31.823 -0.005 0.000 0.651 202 V HN 0.215 nan 8.190 nan 0.000 0.449 203 L N -0.562 120.658 121.223 -0.005 0.000 2.131 203 L HA -0.218 4.065 4.340 -0.094 0.000 0.210 203 L C 2.560 179.426 176.870 -0.007 0.000 1.092 203 L CA 1.646 56.483 54.840 -0.005 0.000 0.759 203 L CB -0.536 41.520 42.059 -0.004 0.000 0.903 203 L HN 0.298 nan 8.230 nan 0.000 0.435 204 K N -0.030 120.365 120.400 -0.007 0.000 2.057 204 K HA -0.144 4.119 4.320 -0.094 0.000 0.207 204 K C 2.086 178.680 176.600 -0.011 0.000 1.049 204 K CA 1.157 57.439 56.287 -0.009 0.000 0.931 204 K CB -0.155 32.340 32.500 -0.008 0.000 0.714 204 K HN 0.219 nan 8.250 nan 0.000 0.440 205 L N 0.451 121.667 121.223 -0.011 0.000 2.046 205 L HA -0.198 4.086 4.340 -0.094 0.000 0.208 205 L C 2.380 179.241 176.870 -0.015 0.000 1.077 205 L CA 1.279 56.111 54.840 -0.013 0.000 0.747 205 L CB -0.665 41.386 42.059 -0.013 0.000 0.896 205 L HN 0.231 nan 8.230 nan 0.000 0.432 206 T N -0.616 113.930 114.554 -0.012 0.000 2.746 206 T HA -0.168 4.126 4.350 -0.094 0.000 0.267 206 T C 2.007 176.699 174.700 -0.012 0.000 1.039 206 T CA 1.371 63.465 62.100 -0.011 0.000 1.142 206 T CB -0.212 68.651 68.868 -0.007 0.000 0.866 206 T HN 0.049 nan 8.240 nan 0.000 0.444 207 V N 1.335 121.243 119.914 -0.011 0.000 2.287 207 V HA -0.198 3.866 4.120 -0.094 0.000 0.248 207 V C 2.537 178.622 176.094 -0.015 0.000 1.053 207 V CA 1.983 64.276 62.300 -0.012 0.000 1.027 207 V CB -0.548 31.269 31.823 -0.010 0.000 0.646 207 V HN 0.561 nan 8.190 nan 0.000 0.447 208 E N -0.140 120.050 120.200 -0.017 0.000 2.051 208 E HA -0.275 4.019 4.350 -0.094 0.000 0.192 208 E C 1.878 178.462 176.600 -0.027 0.000 0.991 208 E CA 1.693 58.081 56.400 -0.020 0.000 0.799 208 E CB -0.080 29.608 29.700 -0.020 0.000 0.748 208 E HN 0.611 nan 8.360 nan 0.000 0.449 209 D N 0.490 120.872 120.400 -0.030 0.000 2.097 209 D HA -0.150 4.433 4.640 -0.094 0.000 0.195 209 D C 2.121 178.396 176.300 -0.043 0.000 0.989 209 D CA 0.873 54.848 54.000 -0.041 0.000 0.827 209 D CB -0.258 40.520 40.800 -0.037 0.000 0.966 209 D HN 0.251 nan 8.370 nan 0.000 0.456 210 L N 0.653 121.859 121.223 -0.028 0.000 2.093 210 L HA -0.118 4.165 4.340 -0.094 0.000 0.208 210 L C 2.456 179.314 176.870 -0.019 0.000 1.085 210 L CA 0.950 55.778 54.840 -0.019 0.000 0.755 210 L CB -0.324 41.732 42.059 -0.006 0.000 0.904 210 L HN 0.068 nan 8.230 nan 0.000 0.435 211 E N 0.796 120.985 120.200 -0.019 0.000 2.058 211 E HA -0.261 4.033 4.350 -0.094 0.000 0.194 211 E C 2.130 178.723 176.600 -0.012 0.000 0.997 211 E CA 1.383 57.773 56.400 -0.016 0.000 0.801 211 E CB 0.128 29.818 29.700 -0.017 0.000 0.746 211 E HN 0.391 nan 8.360 nan 0.000 0.450 212 K N 0.284 120.669 120.400 -0.026 0.000 2.026 212 K HA -0.180 4.084 4.320 -0.094 0.000 0.208 212 K C 2.227 178.801 176.600 -0.042 0.000 1.048 212 K CA 1.802 58.071 56.287 -0.029 0.000 0.929 212 K CB -0.106 32.354 32.500 -0.066 0.000 0.713 212 K HN 0.211 nan 8.250 nan 0.000 0.439 213 E N 0.363 120.504 120.200 -0.099 0.000 2.051 213 E HA -0.211 4.082 4.350 -0.094 0.000 0.192 213 E C 2.196 178.706 176.600 -0.150 0.000 0.991 213 E CA 0.972 57.249 56.400 -0.206 0.000 0.799 213 E CB -0.065 29.524 29.700 -0.186 0.000 0.748 213 E HN 0.199 nan 8.360 nan 0.000 0.449 214 R N 0.951 121.445 120.500 -0.009 0.000 2.083 214 R HA -0.199 4.084 4.340 -0.094 0.000 0.237 214 R C 1.499 177.888 176.300 0.148 0.000 1.137 214 R CA 2.046 58.201 56.100 0.091 0.000 0.951 214 R CB -0.096 30.234 30.300 0.049 0.000 0.851 214 R HN 0.097 nan 8.270 nan 0.000 0.434 215 D N -0.336 120.126 120.400 0.104 0.000 2.144 215 D HA -0.145 4.438 4.640 -0.094 0.000 0.200 215 D C 1.536 177.970 176.300 0.225 0.000 0.978 215 D CA 0.861 54.951 54.000 0.150 0.000 0.833 215 D CB -0.286 40.570 40.800 0.093 0.000 0.961 215 D HN 0.177 nan 8.370 nan 0.000 0.470 216 F N 0.429 120.384 119.950 0.008 0.000 2.102 216 F HA -0.233 4.227 4.527 -0.112 0.000 0.298 216 F C 1.952 177.824 175.800 0.119 0.000 1.105 216 F CA 1.226 59.225 58.000 -0.002 0.000 1.239 216 F CB -0.293 38.625 39.000 -0.136 0.000 0.991 216 F HN -0.063 nan 8.300 nan 0.000 0.474 217 Y N -1.254 119.168 120.300 0.203 0.000 2.242 217 Y HA -0.206 4.368 4.550 0.041 0.000 0.291 217 Y C 2.353 178.296 175.900 0.073 0.000 1.137 217 Y CA 0.922 59.080 58.100 0.096 0.000 1.181 217 Y CB -1.566 36.978 38.460 0.139 0.000 0.989 217 Y HN 0.141 nan 8.280 nan 0.000 0.527 218 F N 0.368 120.410 119.950 0.155 0.000 2.134 218 F HA -0.099 4.359 4.527 -0.115 0.000 0.299 218 F C 2.410 178.216 175.800 0.010 0.000 1.097 218 F CA 1.600 59.642 58.000 0.070 0.000 1.264 218 F CB -0.695 38.341 39.000 0.060 0.000 1.001 218 F HN 0.017 nan 8.300 nan 0.000 0.479 219 G N -0.131 108.717 108.800 0.081 0.000 2.418 219 G HA2 -0.259 3.644 3.960 -0.094 0.000 0.217 219 G HA3 -0.259 3.644 3.960 -0.094 0.000 0.217 219 G C 1.774 176.573 174.900 -0.167 0.000 1.158 219 G CA 0.815 45.878 45.100 -0.061 0.000 0.771 219 G HN 0.311 nan 8.290 nan 0.000 0.545 220 K N -0.093 120.193 120.400 -0.189 0.000 2.026 220 K HA 0.043 4.306 4.320 -0.094 0.000 0.208 220 K C 2.511 179.020 176.600 -0.151 0.000 1.048 220 K CA 0.849 57.035 56.287 -0.170 0.000 0.929 220 K CB -0.343 32.080 32.500 -0.128 0.000 0.713 220 K HN 0.262 nan 8.250 nan 0.000 0.439 221 L N 0.757 121.872 121.223 -0.179 0.000 2.079 221 L HA -0.200 4.083 4.340 -0.094 0.000 0.210 221 L C 2.567 179.278 176.870 -0.265 0.000 1.081 221 L CA 1.074 55.779 54.840 -0.225 0.000 0.752 221 L CB -0.342 41.538 42.059 -0.298 0.000 0.896 221 L HN 0.147 nan 8.230 nan 0.000 0.433 222 R N -0.139 120.159 120.500 -0.336 0.000 2.090 222 R HA -0.060 4.223 4.340 -0.094 0.000 0.228 222 R C 1.961 178.172 176.300 -0.149 0.000 1.110 222 R CA 0.898 56.841 56.100 -0.262 0.000 0.973 222 R CB -0.886 29.260 30.300 -0.256 0.000 0.869 222 R HN 0.423 nan 8.270 nan 0.000 0.440 223 N N 0.953 119.574 118.700 -0.132 0.000 2.188 223 N HA -0.058 4.625 4.740 -0.094 0.000 0.184 223 N C 1.952 177.414 175.510 -0.079 0.000 1.018 223 N CA 0.928 53.923 53.050 -0.092 0.000 0.858 223 N CB -0.156 38.276 38.487 -0.092 0.000 0.989 223 N HN 0.218 nan 8.380 nan 0.000 0.426 224 I N 1.139 121.656 120.570 -0.090 0.000 2.315 224 I HA -0.195 3.918 4.170 -0.094 0.000 0.248 224 I C 2.389 178.469 176.117 -0.061 0.000 1.117 224 I CA 0.893 62.152 61.300 -0.069 0.000 1.404 224 I CB -0.203 37.755 38.000 -0.070 0.000 1.071 224 I HN 0.202 nan 8.210 nan 0.000 0.419 225 E N 1.173 121.326 120.200 -0.079 0.000 2.085 225 E HA -0.285 4.008 4.350 -0.094 0.000 0.194 225 E C 2.234 178.807 176.600 -0.045 0.000 0.994 225 E CA 1.396 57.759 56.400 -0.061 0.000 0.801 225 E CB -0.020 29.631 29.700 -0.083 0.000 0.743 225 E HN 0.318 nan 8.360 nan 0.000 0.453 226 L N 1.076 122.269 121.223 -0.051 0.000 2.017 226 L HA -0.150 4.133 4.340 -0.094 0.000 0.208 226 L C 2.170 179.023 176.870 -0.028 0.000 1.073 226 L CA 1.573 56.391 54.840 -0.036 0.000 0.745 226 L CB -0.468 41.568 42.059 -0.037 0.000 0.894 226 L HN 0.222 nan 8.230 nan 0.000 0.432 227 I N -1.210 119.342 120.570 -0.031 0.000 2.194 227 I HA -0.419 3.694 4.170 -0.094 0.000 0.246 227 I C 2.542 178.648 176.117 -0.019 0.000 1.093 227 I CA 1.596 62.881 61.300 -0.024 0.000 1.355 227 I CB -0.552 37.433 38.000 -0.026 0.000 1.046 227 I HN 0.393 nan 8.210 nan 0.000 0.413 228 C N 0.006 119.294 119.300 -0.020 0.000 2.429 228 C HA -0.143 4.261 4.460 -0.094 0.000 0.277 228 C C 2.832 177.817 174.990 -0.009 0.000 1.262 228 C CA 0.589 59.599 59.018 -0.012 0.000 1.733 228 C CB -1.022 26.712 27.740 -0.010 0.000 2.010 228 C HN 0.518 nan 8.230 nan 0.000 0.483 229 Q N 0.682 120.476 119.800 -0.011 0.000 2.119 229 Q HA -0.174 4.109 4.340 -0.094 0.000 0.201 229 Q C 1.963 177.959 176.000 -0.008 0.000 0.972 229 Q CA 1.377 57.175 55.803 -0.008 0.000 0.847 229 Q CB -0.354 28.378 28.738 -0.010 0.000 0.903 229 Q HN 0.737 nan 8.270 nan 0.000 0.433 230 E N 0.620 120.814 120.200 -0.010 0.000 2.106 230 E HA -0.083 4.211 4.350 -0.094 0.000 0.192 230 E C 1.079 177.675 176.600 -0.007 0.000 0.984 230 E CA 0.567 56.961 56.400 -0.009 0.000 0.806 230 E CB 0.080 29.774 29.700 -0.010 0.000 0.750 230 E HN 0.290 nan 8.360 nan 0.000 0.458 231 N N 1.449 120.144 118.700 -0.007 0.000 2.295 231 N HA -0.008 4.676 4.740 -0.094 0.000 0.221 231 N C -0.355 175.152 175.510 -0.005 0.000 1.129 231 N CA 0.074 53.120 53.050 -0.006 0.000 0.836 231 N CB 0.397 38.879 38.487 -0.007 0.000 1.040 231 N HN 0.252 nan 8.380 nan 0.000 0.494 232 E N -0.001 120.197 120.200 -0.004 0.000 2.398 232 E HA 0.175 4.468 4.350 -0.094 0.000 0.263 232 E C 0.680 177.278 176.600 -0.003 0.000 1.046 232 E CA 0.262 56.661 56.400 -0.002 0.000 0.908 232 E CB 0.387 30.086 29.700 -0.001 0.000 0.963 232 E HN 0.346 nan 8.360 nan 0.000 0.431 233 G N 3.410 112.208 108.800 -0.002 0.000 2.198 233 G HA2 -0.313 3.591 3.960 -0.094 0.000 0.260 233 G HA3 -0.313 3.591 3.960 -0.094 0.000 0.260 233 G C 0.349 175.247 174.900 -0.003 0.000 1.025 233 G CA 0.730 45.828 45.100 -0.003 0.000 0.769 233 G HN 0.715 nan 8.290 nan 0.000 0.507 234 E N -0.612 119.586 120.200 -0.003 0.000 2.603 234 E HA 0.214 4.507 4.350 -0.094 0.000 0.211 234 E C 0.845 177.443 176.600 -0.004 0.000 0.995 234 E CA 0.073 56.471 56.400 -0.004 0.000 0.990 234 E CB -0.190 29.508 29.700 -0.004 0.000 1.036 234 E HN 0.235 nan 8.360 nan 0.000 0.475 235 N N 2.033 120.731 118.700 -0.004 0.000 2.716 235 N HA -0.177 4.506 4.740 -0.094 0.000 0.250 235 N C -1.297 174.210 175.510 -0.005 0.000 1.033 235 N CA 1.313 54.360 53.050 -0.005 0.000 0.727 235 N CB -0.837 37.647 38.487 -0.005 0.000 0.950 235 N HN 0.409 nan 8.380 nan 0.000 0.541 236 D N -0.474 119.923 120.400 -0.005 0.000 2.339 236 D HA 0.176 4.760 4.640 -0.094 0.000 0.241 236 D C -1.460 174.837 176.300 -0.006 0.000 1.183 236 D CA -2.190 51.807 54.000 -0.005 0.000 0.859 236 D CB 1.081 41.878 40.800 -0.005 0.000 1.067 236 D HN 0.089 nan 8.370 nan 0.000 0.484 237 P HA -0.093 nan 4.420 nan 0.000 0.221 237 P C 1.537 178.833 177.300 -0.007 0.000 1.150 237 P CA 0.306 63.402 63.100 -0.007 0.000 0.800 237 P CB 0.435 32.131 31.700 -0.007 0.000 0.787 238 V N -0.315 119.596 119.914 -0.006 0.000 2.427 238 V HA -0.198 3.865 4.120 -0.094 0.000 0.248 238 V C 2.432 178.522 176.094 -0.006 0.000 1.051 238 V CA 1.448 63.744 62.300 -0.007 0.000 1.048 238 V CB -1.212 30.607 31.823 -0.007 0.000 0.666 238 V HN 0.079 nan 8.190 nan 0.000 0.456 239 L N -0.226 120.994 121.223 -0.006 0.000 2.083 239 L HA -0.221 4.063 4.340 -0.094 0.000 0.209 239 L C 2.670 179.538 176.870 -0.003 0.000 1.083 239 L CA 1.600 56.436 54.840 -0.006 0.000 0.752 239 L CB -0.523 41.533 42.059 -0.006 0.000 0.899 239 L HN 0.377 nan 8.230 nan 0.000 0.433 240 Q N 0.579 120.377 119.800 -0.004 0.000 2.084 240 Q HA -0.198 4.085 4.340 -0.094 0.000 0.202 240 Q C 2.231 178.229 176.000 -0.003 0.000 0.978 240 Q CA 1.661 57.462 55.803 -0.004 0.000 0.844 240 Q CB -0.072 28.661 28.738 -0.008 0.000 0.898 240 Q HN 0.256 nan 8.270 nan 0.000 0.426 241 R N -0.352 120.145 120.500 -0.005 0.000 2.096 241 R HA -0.146 4.138 4.340 -0.094 0.000 0.240 241 R C 2.373 178.674 176.300 0.001 0.000 1.139 241 R CA 1.841 57.939 56.100 -0.004 0.000 0.952 241 R CB -0.536 29.761 30.300 -0.006 0.000 0.854 241 R HN 0.373 nan 8.270 nan 0.000 0.436 242 I N 0.090 120.660 120.570 -0.000 0.000 2.252 242 I HA -0.234 3.880 4.170 -0.094 0.000 0.245 242 I C 2.308 178.431 176.117 0.011 0.000 1.102 242 I CA 0.924 62.224 61.300 -0.000 0.000 1.385 242 I CB -0.215 37.780 38.000 -0.008 0.000 1.064 242 I HN -0.014 nan 8.210 nan 0.000 0.414 243 V N 0.973 120.897 119.914 0.015 0.000 2.324 243 V HA -0.328 3.736 4.120 -0.094 0.000 0.250 243 V C 2.039 178.172 176.094 0.066 0.000 1.060 243 V CA 2.063 64.385 62.300 0.036 0.000 1.042 243 V CB -0.666 31.174 31.823 0.029 0.000 0.650 243 V HN 0.423 nan 8.190 nan 0.000 0.450 244 D N -0.281 120.143 120.400 0.040 0.000 2.144 244 D HA -0.080 4.504 4.640 -0.094 0.000 0.200 244 D C 2.054 178.399 176.300 0.075 0.000 0.978 244 D CA 1.173 55.197 54.000 0.040 0.000 0.833 244 D CB -0.155 40.645 40.800 -0.001 0.000 0.961 244 D HN 0.412 nan 8.370 nan 0.000 0.470 245 I N 0.578 121.177 120.570 0.049 0.000 2.226 245 I HA -0.225 3.889 4.170 -0.094 0.000 0.245 245 I C 2.376 178.533 176.117 0.068 0.000 1.100 245 I CA 0.661 61.988 61.300 0.045 0.000 1.374 245 I CB -0.101 37.908 38.000 0.015 0.000 1.057 245 I HN -0.040 nan 8.210 nan 0.000 0.413 246 L N -0.690 120.573 121.223 0.066 0.000 2.131 246 L HA -0.263 4.020 4.340 -0.094 0.000 0.210 246 L C 2.603 179.543 176.870 0.116 0.000 1.092 246 L CA 1.213 56.087 54.840 0.056 0.000 0.759 246 L CB -0.730 41.344 42.059 0.026 0.000 0.903 246 L HN 0.266 nan 8.230 nan 0.000 0.435 247 Y N 1.083 121.417 120.300 0.056 0.000 2.069 247 Y HA -0.408 4.085 4.550 -0.096 0.000 0.278 247 Y C 2.473 178.507 175.900 0.222 0.000 1.175 247 Y CA 1.749 59.924 58.100 0.125 0.000 1.134 247 Y CB -0.375 38.149 38.460 0.106 0.000 0.965 247 Y HN 0.142 nan 8.280 nan 0.000 0.498 248 A N -1.097 121.799 122.820 0.126 0.000 2.125 248 A HA -0.142 4.121 4.320 -0.094 0.000 0.219 248 A C 2.050 179.655 177.584 0.035 0.000 1.156 248 A CA 1.894 53.897 52.037 -0.056 0.000 0.671 248 A CB -1.293 17.681 19.000 -0.043 0.000 0.794 248 A HN 0.625 nan 8.150 nan 0.000 0.459 249 T N -2.663 111.948 114.554 0.096 0.000 3.144 249 T HA 0.123 4.416 4.350 -0.094 0.000 0.249 249 T C -0.123 174.696 174.700 0.197 0.000 1.089 249 T CA -0.143 62.049 62.100 0.153 0.000 0.989 249 T CB -0.379 68.527 68.868 0.063 0.000 0.992 249 T HN 0.187 nan 8.240 nan 0.000 0.540 250 D N 2.310 122.814 120.400 0.174 0.000 2.423 250 D HA 0.124 4.708 4.640 -0.094 0.000 0.238 250 D C 1.182 177.566 176.300 0.141 0.000 1.142 250 D CA -0.074 53.966 54.000 0.066 0.000 0.884 250 D CB 0.893 41.607 40.800 -0.142 0.000 1.199 250 D HN 0.384 nan 8.370 nan 0.000 0.438 251 E N 1.111 121.389 120.200 0.131 0.000 2.118 251 E HA -0.166 4.127 4.350 -0.094 0.000 0.195 251 E C 1.980 178.581 176.600 0.002 0.000 0.992 251 E CA 1.134 57.631 56.400 0.162 0.000 0.804 251 E CB -0.024 29.759 29.700 0.139 0.000 0.741 251 E HN 0.645 nan 8.360 nan 0.000 0.458 252 G N 0.107 108.808 108.800 -0.164 0.000 2.479 252 G HA2 -0.226 3.677 3.960 -0.094 0.000 0.220 252 G HA3 -0.226 3.677 3.960 -0.094 0.000 0.220 252 G C 0.996 175.730 174.900 -0.277 0.000 1.115 252 G CA 0.391 45.327 45.100 -0.272 0.000 0.757 252 G HN 0.153 nan 8.290 nan 0.000 0.560 253 F N -0.108 119.819 119.950 -0.038 0.000 2.710 253 F HA 0.193 4.663 4.527 -0.095 0.000 0.298 253 F C 2.238 178.025 175.800 -0.023 0.000 1.137 253 F CA -0.098 57.879 58.000 -0.037 0.000 1.444 253 F CB 0.213 39.179 39.000 -0.058 0.000 1.111 253 F HN 0.003 nan 8.300 nan 0.000 0.580 254 V N -0.688 119.299 119.914 0.122 0.000 2.599 254 V HA 0.122 4.185 4.120 -0.094 0.000 0.237 254 V C 0.666 176.765 176.094 0.009 0.000 1.081 254 V CA 0.593 62.920 62.300 0.045 0.000 1.107 254 V CB 0.282 32.093 31.823 -0.020 0.000 0.808 254 V HN -0.099 nan 8.190 nan 0.000 0.486 255 I N 2.486 123.053 120.570 -0.006 0.000 2.418 255 I HA 0.376 4.490 4.170 -0.094 0.000 0.287 255 I C -2.619 173.484 176.117 -0.025 0.000 1.008 255 I CA -2.019 59.272 61.300 -0.015 0.000 1.104 255 I CB 2.221 40.208 38.000 -0.022 0.000 1.264 255 I HN 0.137 nan 8.210 nan 0.000 0.438 256 P HA 0.063 nan 4.420 nan 0.000 0.265 256 P C -1.349 175.925 177.300 -0.044 0.000 1.193 256 P CA 0.143 63.219 63.100 -0.040 0.000 0.765 256 P CB 0.519 32.205 31.700 -0.023 0.000 0.823 257 D N 0.000 120.361 120.400 -0.065 0.000 6.856 257 D HA 0.000 4.583 4.640 -0.094 0.000 0.175 257 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 257 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683