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 3d2q_1_A DATA FIRST_RESID 180 DATA SEQUENCE DRLEVCREYQ RGNCNRGEND CRFAHPADST MIDTNDNTVT VCMDYIKGRC DATA SEQUENCE SREKCKYFHP PAHLQA 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 180 D HA 0.000 nan 4.640 nan 0.000 0.175 180 D C 0.000 176.349 176.300 0.082 0.000 2.045 180 D CA 0.000 54.036 54.000 0.061 0.000 0.868 180 D CB 0.000 40.842 40.800 0.070 0.000 0.688 181 R N 2.870 123.412 120.500 0.070 0.000 2.468 181 R HA 0.505 4.845 4.340 0.000 0.000 0.302 181 R C -0.550 175.784 176.300 0.058 0.000 1.041 181 R CA -0.638 55.503 56.100 0.069 0.000 0.899 181 R CB 1.411 31.744 30.300 0.055 0.000 1.167 181 R HN 0.233 nan 8.270 nan 0.000 0.483 182 L N 1.998 123.252 121.223 0.053 0.000 2.307 182 L HA 0.346 4.686 4.340 0.000 0.000 0.282 182 L C 0.599 177.480 176.870 0.017 0.000 1.051 182 L CA -0.638 54.223 54.840 0.035 0.000 0.804 182 L CB 1.441 43.519 42.059 0.032 0.000 1.197 182 L HN 0.534 nan 8.230 nan 0.000 0.431 183 E N 2.084 122.332 120.200 0.082 0.000 2.376 183 E HA 0.181 4.531 4.350 0.000 0.000 0.266 183 E C -0.933 175.743 176.600 0.128 0.000 1.009 183 E CA -0.523 55.950 56.400 0.123 0.000 0.902 183 E CB 1.088 30.930 29.700 0.235 0.000 0.972 183 E HN 0.304 nan 8.360 nan 0.000 0.439 184 V N 4.984 124.920 119.914 0.037 0.000 2.732 184 V HA -0.010 4.110 4.120 0.000 0.000 0.297 184 V C 0.305 176.428 176.094 0.048 0.000 1.060 184 V CA -0.878 61.430 62.300 0.014 0.000 1.038 184 V CB 1.257 33.063 31.823 -0.028 0.000 1.003 184 V HN 0.909 nan 8.190 nan 0.000 0.481 185 C N 6.080 125.442 119.300 0.103 0.000 2.619 185 C HA 0.199 4.659 4.460 0.000 0.000 0.389 185 C C 1.969 176.951 174.990 -0.014 0.000 1.314 185 C CA -0.370 58.682 59.018 0.056 0.000 1.678 185 C CB -1.261 26.586 27.740 0.179 0.000 2.398 185 C HN 0.968 nan 8.230 nan 0.000 0.582 186 R N 2.167 122.605 120.500 -0.103 0.000 2.115 186 R HA -0.074 4.266 4.340 0.000 0.000 0.230 186 R C 1.976 178.231 176.300 -0.076 0.000 1.111 186 R CA 1.349 57.395 56.100 -0.090 0.000 0.976 186 R CB 0.065 30.296 30.300 -0.116 0.000 0.870 186 R HN 0.753 nan 8.270 nan 0.000 0.445 187 E N 0.201 120.364 120.200 -0.061 0.000 2.051 187 E HA -0.229 4.122 4.350 0.000 0.000 0.192 187 E C 1.749 178.329 176.600 -0.033 0.000 0.991 187 E CA 1.146 57.526 56.400 -0.033 0.000 0.799 187 E CB -0.451 29.253 29.700 0.006 0.000 0.748 187 E HN 0.379 nan 8.360 nan 0.000 0.449 188 Y N 2.214 122.388 120.300 -0.210 0.000 2.151 188 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 188 Y C 2.204 177.982 175.900 -0.202 0.000 1.166 188 Y CA 2.164 60.067 58.100 -0.328 0.000 1.163 188 Y CB -0.315 37.651 38.460 -0.824 0.000 0.974 188 Y HN 0.051 nan 8.280 nan 0.000 0.511 189 Q N -0.012 119.619 119.800 -0.283 0.000 2.226 189 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 189 Q C 1.664 177.504 176.000 -0.267 0.000 0.975 189 Q CA 1.594 57.193 55.803 -0.339 0.000 0.866 189 Q CB -0.159 28.486 28.738 -0.154 0.000 0.915 189 Q HN 0.634 nan 8.270 nan 0.000 0.440 190 R N -1.045 119.343 120.500 -0.187 0.000 2.507 190 R HA 0.255 4.595 4.340 0.000 0.000 0.298 190 R C 0.471 176.698 176.300 -0.121 0.000 0.999 190 R CA 0.549 56.568 56.100 -0.135 0.000 1.082 190 R CB 0.290 30.535 30.300 -0.091 0.000 1.246 190 R HN 0.096 nan 8.270 nan 0.000 0.553 191 G N 1.665 110.370 108.800 -0.159 0.000 2.182 191 G HA2 -0.308 3.653 3.960 0.000 0.000 0.248 191 G HA3 -0.308 3.653 3.960 0.000 0.000 0.248 191 G C -0.073 174.801 174.900 -0.043 0.000 1.042 191 G CA 0.391 45.427 45.100 -0.108 0.000 0.775 191 G HN 0.507 nan 8.290 nan 0.000 0.501 192 N N -1.037 117.647 118.700 -0.027 0.000 2.301 192 N HA 0.153 4.893 4.740 0.000 0.000 0.247 192 N C 0.217 175.749 175.510 0.037 0.000 1.347 192 N CA 0.399 53.450 53.050 0.002 0.000 0.844 192 N CB 0.102 38.580 38.487 -0.015 0.000 1.332 192 N HN 0.457 nan 8.380 nan 0.000 0.494 193 C N 0.822 120.169 119.300 0.078 0.000 2.383 193 C HA 0.351 4.811 4.460 0.000 0.000 0.350 193 C C 1.285 176.359 174.990 0.139 0.000 1.173 193 C CA -0.308 58.794 59.018 0.138 0.000 1.645 193 C CB -1.861 26.025 27.740 0.244 0.000 2.221 193 C HN 0.449 nan 8.230 nan 0.000 0.528 194 N N 2.516 121.276 118.700 0.101 0.000 2.463 194 N HA 0.013 4.753 4.740 0.000 0.000 0.181 194 N C 1.833 177.393 175.510 0.083 0.000 1.078 194 N CA 0.536 53.634 53.050 0.080 0.000 0.902 194 N CB 0.125 38.645 38.487 0.055 0.000 0.970 194 N HN 0.676 nan 8.380 nan 0.000 0.451 195 R N 0.595 121.159 120.500 0.107 0.000 2.090 195 R HA 0.071 4.411 4.340 0.000 0.000 0.228 195 R C 0.879 177.220 176.300 0.067 0.000 1.110 195 R CA 0.713 56.864 56.100 0.085 0.000 0.973 195 R CB -0.177 30.188 30.300 0.109 0.000 0.869 195 R HN 0.188 nan 8.270 nan 0.000 0.440 196 G N 0.657 109.531 108.800 0.123 0.000 2.758 196 G HA2 -0.293 3.667 3.960 0.000 0.000 0.686 196 G HA3 -0.293 3.667 3.960 0.000 0.000 0.686 196 G C 0.188 175.044 174.900 -0.074 0.000 1.389 196 G CA 0.017 45.173 45.100 0.093 0.000 0.845 196 G HN 0.348 nan 8.290 nan 0.000 0.572 197 E N -0.123 119.966 120.200 -0.184 0.000 2.085 197 E HA -0.221 4.129 4.350 0.000 0.000 0.194 197 E C 2.192 178.648 176.600 -0.240 0.000 0.994 197 E CA 1.306 57.426 56.400 -0.467 0.000 0.801 197 E CB -0.160 29.391 29.700 -0.249 0.000 0.743 197 E HN 0.526 nan 8.360 nan 0.000 0.453 198 N N 0.435 119.014 118.700 -0.201 0.000 2.166 198 N HA -0.200 4.540 4.740 0.000 0.000 0.186 198 N C 1.535 176.649 175.510 -0.659 0.000 1.019 198 N CA 1.768 54.615 53.050 -0.339 0.000 0.856 198 N CB -0.100 38.271 38.487 -0.194 0.000 0.993 198 N HN 0.225 nan 8.380 nan 0.000 0.426 199 D N -0.098 120.097 120.400 -0.341 0.000 2.216 199 D HA -0.017 4.623 4.640 0.000 0.000 0.208 199 D C 0.388 176.624 176.300 -0.107 0.000 0.960 199 D CA 0.023 53.876 54.000 -0.246 0.000 0.861 199 D CB -0.036 40.704 40.800 -0.100 0.000 0.985 199 D HN 0.128 nan 8.370 nan 0.000 0.493 200 C N 1.949 121.232 119.300 -0.028 0.000 2.634 200 C HA 0.184 4.644 4.460 0.000 0.000 0.418 200 C C 1.505 176.600 174.990 0.175 0.000 1.373 200 C CA -0.393 58.692 59.018 0.113 0.000 1.756 200 C CB -0.515 27.305 27.740 0.132 0.000 2.589 200 C HN 0.254 nan 8.230 nan 0.000 0.602 201 R N 3.265 123.794 120.500 0.047 0.000 2.320 201 R HA 0.162 4.502 4.340 0.000 0.000 0.211 201 R C -0.529 175.483 176.300 -0.480 0.000 0.931 201 R CA 0.401 56.381 56.100 -0.199 0.000 1.071 201 R CB -0.162 29.948 30.300 -0.316 0.000 1.025 201 R HN 0.643 nan 8.270 nan 0.000 0.495 202 F N -0.253 119.754 119.950 0.095 0.000 2.483 202 F HA 0.503 5.030 4.527 0.000 0.000 0.329 202 F C 0.708 176.569 175.800 0.101 0.000 1.064 202 F CA -1.358 56.690 58.000 0.081 0.000 0.986 202 F CB 0.696 39.750 39.000 0.090 0.000 1.218 202 F HN -0.178 nan 8.300 nan 0.000 0.484 203 A N 0.491 123.414 122.820 0.173 0.000 2.401 203 A HA 0.273 4.593 4.320 0.000 0.000 0.259 203 A C -0.604 176.996 177.584 0.027 0.000 1.103 203 A CA -0.274 51.731 52.037 -0.053 0.000 0.789 203 A CB -0.229 18.399 19.000 -0.619 0.000 1.035 203 A HN 0.890 nan 8.150 nan 0.000 0.491 204 H N 3.383 122.286 119.070 -0.278 0.000 2.360 204 H HA 0.224 4.780 4.556 0.000 0.000 0.233 204 H C -2.288 172.820 175.328 -0.367 0.000 1.473 204 H CA -1.638 53.959 56.048 -0.750 0.000 1.352 204 H CB 0.428 29.641 29.762 -0.914 0.000 1.493 204 H HN 0.582 nan 8.280 nan 0.000 0.533 205 P HA 0.127 nan 4.420 nan 0.000 0.274 205 P C 0.075 177.502 177.300 0.212 0.000 1.231 205 P CA -0.409 62.757 63.100 0.110 0.000 0.790 205 P CB 1.266 32.941 31.700 -0.043 0.000 0.951 206 A N 1.904 124.829 122.820 0.176 0.000 2.406 206 A HA 0.060 4.381 4.320 0.000 0.000 0.243 206 A C 1.094 178.731 177.584 0.089 0.000 1.082 206 A CA -0.015 52.100 52.037 0.129 0.000 0.786 206 A CB -0.369 18.668 19.000 0.062 0.000 1.029 206 A HN 0.511 nan 8.150 nan 0.000 0.495 207 D N 0.386 120.824 120.400 0.063 0.000 2.264 207 D HA -0.091 4.549 4.640 0.000 0.000 0.208 207 D C 1.931 178.229 176.300 -0.003 0.000 0.966 207 D CA 1.866 55.879 54.000 0.022 0.000 0.864 207 D CB -0.091 40.712 40.800 0.005 0.000 0.933 207 D HN 0.583 nan 8.370 nan 0.000 0.499 208 S N -1.161 114.535 115.700 -0.008 0.000 2.575 208 S HA 0.071 4.541 4.470 0.000 0.000 0.215 208 S C 0.895 175.459 174.600 -0.060 0.000 0.966 208 S CA -0.319 57.861 58.200 -0.033 0.000 0.911 208 S CB 0.079 63.260 63.200 -0.032 0.000 0.780 208 S HN -0.109 nan 8.310 nan 0.000 0.514 209 T N 4.577 119.104 114.554 -0.046 0.000 2.889 209 T HA 0.343 4.693 4.350 0.000 0.000 0.291 209 T C 0.245 174.871 174.700 -0.122 0.000 0.995 209 T CA -0.412 61.641 62.100 -0.077 0.000 1.092 209 T CB 0.582 69.460 68.868 0.015 0.000 0.954 209 T HN 0.199 nan 8.240 nan 0.000 0.506 210 M N 3.650 123.100 119.600 -0.251 0.000 2.303 210 M HA 0.270 4.750 4.480 0.000 0.000 0.350 210 M C -0.147 176.075 176.300 -0.130 0.000 1.518 210 M CA 0.345 55.489 55.300 -0.260 0.000 1.070 210 M CB -0.617 31.647 32.600 -0.561 0.000 1.910 210 M HN 0.578 nan 8.290 nan 0.000 0.458 211 I N 2.826 123.350 120.570 -0.076 0.000 2.647 211 I HA 0.302 4.472 4.170 0.000 0.000 0.295 211 I C -0.825 175.279 176.117 -0.022 0.000 1.078 211 I CA -0.577 60.696 61.300 -0.044 0.000 1.048 211 I CB 2.103 40.077 38.000 -0.044 0.000 1.239 211 I HN 0.481 nan 8.210 nan 0.000 0.421 212 D N 4.747 125.144 120.400 -0.006 0.000 2.396 212 D HA 0.137 4.777 4.640 0.000 0.000 0.225 212 D C 1.026 177.323 176.300 -0.005 0.000 1.121 212 D CA -0.177 53.825 54.000 0.004 0.000 0.853 212 D CB 1.514 42.327 40.800 0.020 0.000 1.043 212 D HN 0.679 nan 8.370 nan 0.000 0.500 213 T N 1.067 115.616 114.554 -0.008 0.000 3.072 213 T HA -0.069 4.281 4.350 0.000 0.000 0.266 213 T C 1.279 175.974 174.700 -0.009 0.000 1.127 213 T CA 0.282 62.375 62.100 -0.013 0.000 1.107 213 T CB 0.071 68.930 68.868 -0.016 0.000 0.910 213 T HN 0.195 nan 8.240 nan 0.000 0.513 214 N N 2.776 121.475 118.700 -0.003 0.000 2.244 214 N HA -0.059 4.681 4.740 0.000 0.000 0.183 214 N C 1.073 176.582 175.510 -0.001 0.000 1.016 214 N CA 1.693 54.743 53.050 -0.001 0.000 0.866 214 N CB -0.123 38.367 38.487 0.004 0.000 0.980 214 N HN 0.828 nan 8.380 nan 0.000 0.430 215 D N -2.408 117.992 120.400 0.001 0.000 2.539 215 D HA 0.082 4.722 4.640 0.000 0.000 0.232 215 D C -0.342 175.957 176.300 -0.002 0.000 1.256 215 D CA -0.477 53.524 54.000 0.002 0.000 0.810 215 D CB -0.751 40.054 40.800 0.010 0.000 1.090 215 D HN -0.154 nan 8.370 nan 0.000 0.519 216 N N 0.424 119.118 118.700 -0.009 0.000 2.738 216 N HA -0.170 4.571 4.740 0.000 0.000 0.249 216 N C -1.049 174.453 175.510 -0.013 0.000 1.047 216 N CA 1.392 54.432 53.050 -0.016 0.000 0.707 216 N CB -1.406 37.067 38.487 -0.023 0.000 0.937 216 N HN 0.636 nan 8.380 nan 0.000 0.545 217 T N -3.509 111.040 114.554 -0.009 0.000 2.924 217 T HA 0.746 5.096 4.350 0.000 0.000 0.291 217 T C 0.150 174.837 174.700 -0.023 0.000 1.045 217 T CA -0.380 61.714 62.100 -0.010 0.000 1.015 217 T CB 2.143 71.022 68.868 0.017 0.000 1.103 217 T HN 0.500 nan 8.240 nan 0.000 0.496 218 V N -0.602 119.282 119.914 -0.050 0.000 2.417 218 V HA 0.661 4.781 4.120 0.000 0.000 0.291 218 V C 0.083 176.231 176.094 0.089 0.000 1.024 218 V CA -0.730 61.554 62.300 -0.027 0.000 0.861 218 V CB 0.954 32.664 31.823 -0.188 0.000 0.985 218 V HN 1.022 nan 8.190 nan 0.000 0.436 219 T N 4.434 119.096 114.554 0.181 0.000 2.851 219 T HA 0.430 4.780 4.350 0.000 0.000 0.298 219 T C 0.181 175.085 174.700 0.341 0.000 0.977 219 T CA -0.020 62.226 62.100 0.242 0.000 1.126 219 T CB 1.270 70.305 68.868 0.279 0.000 0.916 219 T HN 0.656 nan 8.240 nan 0.000 0.529 220 V N 2.808 122.872 119.914 0.251 0.000 2.649 220 V HA 0.120 4.240 4.120 0.000 0.000 0.292 220 V C 0.895 177.110 176.094 0.202 0.000 1.055 220 V CA -0.862 61.601 62.300 0.272 0.000 1.023 220 V CB 1.281 33.225 31.823 0.202 0.000 0.992 220 V HN 1.099 nan 8.190 nan 0.000 0.480 221 C N 7.497 126.947 119.300 0.249 0.000 2.610 221 C HA 0.119 4.579 4.460 0.000 0.000 0.382 221 C C 1.808 176.855 174.990 0.095 0.000 1.287 221 C CA -0.604 58.521 59.018 0.178 0.000 1.640 221 C CB -1.060 26.866 27.740 0.311 0.000 2.335 221 C HN 0.859 nan 8.230 nan 0.000 0.577 222 M N 3.211 122.829 119.600 0.030 0.000 2.229 222 M HA -0.038 4.442 4.480 0.000 0.000 0.264 222 M C 1.685 177.982 176.300 -0.005 0.000 1.063 222 M CA 1.480 56.786 55.300 0.009 0.000 1.114 222 M CB -1.051 31.541 32.600 -0.014 0.000 1.387 222 M HN 0.654 nan 8.290 nan 0.000 0.420 223 D N -0.413 119.988 120.400 0.002 0.000 2.117 223 D HA -0.186 4.454 4.640 0.000 0.000 0.197 223 D C 1.906 178.177 176.300 -0.048 0.000 0.987 223 D CA 1.132 55.124 54.000 -0.014 0.000 0.829 223 D CB -0.465 40.343 40.800 0.013 0.000 0.961 223 D HN 0.381 nan 8.370 nan 0.000 0.460 224 Y N 1.489 121.664 120.300 -0.208 0.000 2.207 224 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 224 Y C 2.076 177.847 175.900 -0.216 0.000 1.156 224 Y CA 0.969 58.861 58.100 -0.347 0.000 1.182 224 Y CB -0.180 37.857 38.460 -0.706 0.000 0.979 224 Y HN -0.111 nan 8.280 nan 0.000 0.521 225 I N 0.390 120.878 120.570 -0.135 0.000 2.315 225 I HA -0.290 3.880 4.170 0.000 0.000 0.251 225 I C 1.676 177.672 176.117 -0.202 0.000 1.125 225 I CA 1.603 62.812 61.300 -0.152 0.000 1.392 225 I CB -1.029 36.939 38.000 -0.053 0.000 1.065 225 I HN 0.231 nan 8.210 nan 0.000 0.424 226 K N 0.325 120.621 120.400 -0.174 0.000 2.387 226 K HA 0.265 4.585 4.320 0.000 0.000 0.198 226 K C 1.152 177.648 176.600 -0.174 0.000 1.022 226 K CA 0.622 56.822 56.287 -0.145 0.000 1.128 226 K CB 0.331 32.777 32.500 -0.090 0.000 0.853 226 K HN 0.383 nan 8.250 nan 0.000 0.523 227 G N 2.537 111.172 108.800 -0.274 0.000 2.160 227 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 227 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 227 G C 0.519 175.331 174.900 -0.147 0.000 1.008 227 G CA 0.057 45.001 45.100 -0.261 0.000 0.724 227 G HN 0.214 nan 8.290 nan 0.000 0.514 228 R N -0.861 119.571 120.500 -0.114 0.000 2.577 228 R HA 0.229 4.569 4.340 0.000 0.000 0.344 228 R C 0.630 176.924 176.300 -0.010 0.000 1.037 228 R CA 0.106 56.176 56.100 -0.051 0.000 1.102 228 R CB -0.199 30.075 30.300 -0.043 0.000 1.313 228 R HN 0.464 nan 8.270 nan 0.000 0.561 229 C N 2.804 122.110 119.300 0.010 0.000 2.322 229 C HA 0.254 4.714 4.460 0.000 0.000 0.343 229 C C 1.691 176.745 174.990 0.107 0.000 1.190 229 C CA -0.197 58.870 59.018 0.082 0.000 1.704 229 C CB -0.634 27.182 27.740 0.127 0.000 2.293 229 C HN 0.538 nan 8.230 nan 0.000 0.523 230 S N 4.584 120.332 115.700 0.081 0.000 2.554 230 S HA 0.221 4.691 4.470 0.000 0.000 0.226 230 S C 0.440 175.086 174.600 0.076 0.000 0.980 230 S CA -0.393 57.851 58.200 0.073 0.000 0.939 230 S CB -0.191 63.035 63.200 0.044 0.000 0.832 230 S HN 0.848 nan 8.310 nan 0.000 0.486 231 R N 2.127 122.683 120.500 0.093 0.000 2.502 231 R HA 0.099 4.439 4.340 0.000 0.000 0.292 231 R C 1.253 177.594 176.300 0.068 0.000 0.998 231 R CA 0.145 56.293 56.100 0.079 0.000 1.056 231 R CB 0.367 30.725 30.300 0.095 0.000 0.939 231 R HN 0.488 nan 8.270 nan 0.000 0.411 232 E N 2.360 122.588 120.200 0.047 0.000 2.085 232 E HA -0.192 4.159 4.350 0.000 0.000 0.194 232 E C -0.120 176.493 176.600 0.021 0.000 0.994 232 E CA 1.341 57.761 56.400 0.033 0.000 0.801 232 E CB 0.366 30.081 29.700 0.025 0.000 0.743 232 E HN 0.232 nan 8.360 nan 0.000 0.453 233 K N 0.786 121.197 120.400 0.018 0.000 2.646 233 K HA 0.169 4.489 4.320 0.000 0.000 0.210 233 K C -1.336 175.264 176.600 0.001 0.000 1.020 233 K CA -0.334 55.951 56.287 -0.004 0.000 1.040 233 K CB 0.868 33.365 32.500 -0.005 0.000 1.253 233 K HN 0.072 nan 8.250 nan 0.000 0.532 234 C N 3.544 122.832 119.300 -0.020 0.000 2.514 234 C HA 0.239 4.699 4.460 0.000 0.000 0.392 234 C C 1.485 176.445 174.990 -0.050 0.000 1.294 234 C CA -0.297 58.730 59.018 0.015 0.000 1.957 234 C CB -0.378 27.394 27.740 0.054 0.000 2.541 234 C HN 0.783 nan 8.230 nan 0.000 0.569 235 K N 3.659 124.060 120.400 0.002 0.000 2.387 235 K HA 0.136 4.456 4.320 0.000 0.000 0.198 235 K C -0.773 175.642 176.600 -0.308 0.000 1.022 235 K CA 0.076 56.275 56.287 -0.148 0.000 1.128 235 K CB 0.058 32.449 32.500 -0.182 0.000 0.853 235 K HN 0.717 nan 8.250 nan 0.000 0.523 236 Y N 0.718 121.024 120.300 0.011 0.000 2.387 236 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 236 Y C -0.005 175.956 175.900 0.101 0.000 1.067 236 Y CA -1.831 56.319 58.100 0.083 0.000 1.114 236 Y CB 0.843 39.371 38.460 0.114 0.000 1.208 236 Y HN -0.055 nan 8.280 nan 0.000 0.458 237 F N 3.885 123.913 119.950 0.129 0.000 2.608 237 F HA 0.023 4.550 4.527 -0.000 0.000 0.380 237 F C 0.152 176.041 175.800 0.149 0.000 1.083 237 F CA -0.078 57.956 58.000 0.057 0.000 1.266 237 F CB 0.006 39.041 39.000 0.060 0.000 1.076 237 F HN 0.449 nan 8.300 nan 0.000 0.574 238 H N 7.194 125.770 119.070 -0.823 0.000 2.724 238 H HA 0.229 4.785 4.556 0.000 0.000 0.278 238 H C -2.091 172.530 175.328 -1.179 0.000 1.159 238 H CA -2.182 53.240 56.048 -1.043 0.000 1.254 238 H CB 0.335 29.269 29.762 -1.380 0.000 1.412 238 H HN 0.376 nan 8.280 nan 0.000 0.488 239 P HA 0.092 nan 4.420 nan 0.000 0.276 239 P C -2.648 174.565 177.300 -0.144 0.000 1.235 239 P CA -1.545 61.281 63.100 -0.457 0.000 0.772 239 P CB 0.922 32.611 31.700 -0.019 0.000 0.871 240 P HA -0.002 nan 4.420 nan 0.000 0.271 240 P C 1.001 178.272 177.300 -0.049 0.000 1.233 240 P CA -0.007 63.074 63.100 -0.032 0.000 0.789 240 P CB 0.288 31.993 31.700 0.009 0.000 0.951 241 A N 1.868 124.705 122.820 0.028 0.000 1.917 241 A HA -0.263 4.057 4.320 0.000 0.000 0.219 241 A C 1.956 179.541 177.584 0.002 0.000 1.182 241 A CA 2.087 54.132 52.037 0.013 0.000 0.633 241 A CB -1.846 17.174 19.000 0.033 0.000 0.819 241 A HN 0.814 nan 8.150 nan 0.000 0.448 242 H N -0.799 118.265 119.070 -0.011 0.000 2.524 242 H HA 0.095 4.651 4.556 0.000 0.000 0.282 242 H C 1.656 176.971 175.328 -0.022 0.000 1.016 242 H CA 1.277 57.313 56.048 -0.021 0.000 1.270 242 H CB -0.495 29.250 29.762 -0.029 0.000 1.394 242 H HN 0.472 nan 8.280 nan 0.000 0.568 243 L N 0.303 121.209 121.223 -0.528 0.000 2.209 243 L HA -0.035 4.305 4.340 0.000 0.000 0.207 243 L C 2.538 179.332 176.870 -0.126 0.000 1.094 243 L CA 0.584 55.234 54.840 -0.318 0.000 0.790 243 L CB -0.195 41.714 42.059 -0.250 0.000 0.932 243 L HN 0.230 nan 8.230 nan 0.000 0.447 244 Q N 0.416 120.162 119.800 -0.090 0.000 2.245 244 Q HA 0.058 4.399 4.340 0.000 0.000 0.201 244 Q C 1.300 177.279 176.000 -0.035 0.000 0.955 244 Q CA 0.429 56.207 55.803 -0.041 0.000 0.870 244 Q CB 0.015 28.733 28.738 -0.032 0.000 0.945 244 Q HN 0.468 nan 8.270 nan 0.000 0.461 245 A N 0.000 122.799 122.820 -0.034 0.000 2.254 245 A HA 0.000 4.320 4.320 0.000 0.000 0.244 245 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 245 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486