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 1d1k_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDEDTF TVKVGDKELF TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.688 174.700 -0.021 0.000 0.000 201 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 201 T CB 0.000 68.860 68.868 -0.013 0.000 0.000 202 P HA 0.392 nan 4.420 nan 0.000 0.278 202 P C -0.898 176.377 177.300 -0.041 0.000 1.238 202 P CA -0.357 62.727 63.100 -0.027 0.000 0.794 202 P CB 0.627 32.315 31.700 -0.020 0.000 0.955 203 D N 0.882 121.253 120.400 -0.048 0.000 2.455 203 D HA -0.001 4.622 4.640 -0.028 0.000 0.241 203 D C 0.987 177.245 176.300 -0.070 0.000 1.138 203 D CA -0.122 53.838 54.000 -0.067 0.000 0.877 203 D CB 0.614 41.377 40.800 -0.062 0.000 1.187 203 D HN 0.359 nan 8.370 nan 0.000 0.451 204 c N 2.767 121.309 118.600 -0.097 0.000 2.519 204 c HA 0.317 4.870 4.570 -0.028 0.000 0.297 204 c C 0.267 174.295 174.090 -0.104 0.000 1.414 204 c CA 0.401 56.672 56.329 -0.097 0.000 1.893 204 c CB -0.057 42.379 42.510 -0.124 0.000 2.134 204 c HN 0.527 nan 8.230 nan 0.000 0.580 205 V N -0.686 119.144 119.914 -0.140 0.000 3.049 205 V HA 0.732 4.835 4.120 -0.028 0.000 0.309 205 V C -0.866 175.142 176.094 -0.144 0.000 1.148 205 V CA -0.122 62.098 62.300 -0.133 0.000 0.990 205 V CB 1.248 32.981 31.823 -0.149 0.000 1.039 205 V HN 0.317 nan 8.190 nan 0.000 0.430 206 T N 1.534 116.019 114.554 -0.114 0.000 2.916 206 T HA 0.946 5.279 4.350 -0.028 0.000 0.298 206 T C 0.041 174.687 174.700 -0.090 0.000 1.031 206 T CA 0.180 62.215 62.100 -0.107 0.000 0.993 206 T CB 1.362 70.180 68.868 -0.083 0.000 1.045 206 T HN 1.859 nan 8.240 nan 0.000 0.454 207 G N 2.062 110.808 108.800 -0.089 0.000 2.343 207 G HA2 0.327 4.270 3.960 -0.028 0.000 0.289 207 G HA3 0.327 4.270 3.960 -0.028 0.000 0.289 207 G C -1.972 172.890 174.900 -0.063 0.000 1.295 207 G CA -0.978 44.082 45.100 -0.067 0.000 0.869 207 G HN 0.638 nan 8.290 nan 0.000 0.522 208 K N -0.299 120.075 120.400 -0.044 0.000 2.098 208 K HA 0.567 4.871 4.320 -0.028 0.000 0.261 208 K C -0.057 176.518 176.600 -0.042 0.000 0.987 208 K CA -0.682 55.589 56.287 -0.027 0.000 0.916 208 K CB 2.327 34.823 32.500 -0.006 0.000 1.039 208 K HN 0.263 nan 8.250 nan 0.000 0.455 209 V N 4.282 124.182 119.914 -0.025 0.000 2.421 209 V HA -0.053 4.051 4.120 -0.028 0.000 0.271 209 V C 1.324 177.401 176.094 -0.028 0.000 1.031 209 V CA 0.319 62.594 62.300 -0.041 0.000 1.032 209 V CB 0.292 32.123 31.823 0.013 0.000 1.009 209 V HN 0.754 nan 8.190 nan 0.000 0.477 210 E N 4.420 124.570 120.200 -0.083 0.000 2.046 210 E HA -0.040 4.294 4.350 -0.028 0.000 0.190 210 E C 0.110 176.771 176.600 0.101 0.000 0.982 210 E CA 1.364 57.757 56.400 -0.011 0.000 0.800 210 E CB 0.097 29.772 29.700 -0.042 0.000 0.756 210 E HN 0.867 nan 8.360 nan 0.000 0.449 211 Y N -1.790 118.510 120.300 0.000 0.000 2.677 211 Y HA 0.497 5.029 4.550 -0.030 0.000 0.334 211 Y C -0.784 175.095 175.900 -0.035 0.000 1.196 211 Y CA -1.337 56.760 58.100 -0.005 0.000 1.059 211 Y CB 0.741 39.193 38.460 -0.012 0.000 1.315 211 Y HN -0.138 nan 8.280 nan 0.000 0.455 212 T N -0.288 114.374 114.554 0.179 0.000 2.916 212 T HA 0.733 5.067 4.350 -0.028 0.000 0.292 212 T C -1.364 173.299 174.700 -0.062 0.000 1.055 212 T CA -0.997 61.055 62.100 -0.080 0.000 1.009 212 T CB 2.463 71.248 68.868 -0.139 0.000 1.118 212 T HN 0.931 nan 8.240 nan 0.000 0.497 213 K N 0.937 121.126 120.400 -0.353 0.000 2.553 213 K HA 0.371 4.674 4.320 -0.028 0.000 0.250 213 K C -2.068 174.393 176.600 -0.232 0.000 0.953 213 K CA -0.836 55.356 56.287 -0.159 0.000 0.800 213 K CB 2.150 34.647 32.500 -0.004 0.000 1.243 213 K HN 0.763 nan 8.250 nan 0.000 0.435 214 Y N 4.053 124.316 120.300 -0.062 0.000 2.327 214 Y HA 0.309 4.840 4.550 -0.032 0.000 0.336 214 Y C -0.380 175.557 175.900 0.062 0.000 1.035 214 Y CA -0.054 58.116 58.100 0.118 0.000 1.165 214 Y CB 0.782 39.367 38.460 0.208 0.000 1.181 214 Y HN 0.573 nan 8.280 nan 0.000 0.494 215 N N 3.945 122.548 118.700 -0.163 0.000 2.472 215 N HA 0.045 4.769 4.740 -0.028 0.000 0.289 215 N C 0.303 175.796 175.510 -0.027 0.000 1.156 215 N CA -0.351 52.656 53.050 -0.073 0.000 0.940 215 N CB 1.310 39.722 38.487 -0.124 0.000 1.200 215 N HN 0.809 nan 8.380 nan 0.000 0.511 216 D N 0.372 120.785 120.400 0.023 0.000 2.182 216 D HA -0.169 4.455 4.640 -0.028 0.000 0.201 216 D C 0.952 177.265 176.300 0.022 0.000 0.986 216 D CA 1.227 55.259 54.000 0.053 0.000 0.847 216 D CB 0.269 41.086 40.800 0.028 0.000 0.942 216 D HN 0.584 nan 8.370 nan 0.000 0.467 217 E N -0.009 120.166 120.200 -0.042 0.000 2.416 217 E HA -0.058 4.276 4.350 -0.028 0.000 0.189 217 E C -0.159 176.401 176.600 -0.066 0.000 1.091 217 E CA 0.408 56.776 56.400 -0.052 0.000 0.889 217 E CB -0.147 29.502 29.700 -0.086 0.000 1.015 217 E HN 0.229 nan 8.360 nan 0.000 0.479 218 D N 1.049 121.388 120.400 -0.102 0.000 3.076 218 D HA -0.131 4.492 4.640 -0.028 0.000 0.218 218 D C -0.050 176.097 176.300 -0.255 0.000 1.156 218 D CA 1.573 55.468 54.000 -0.176 0.000 0.921 218 D CB -1.798 39.009 40.800 0.012 0.000 1.113 218 D HN 0.580 nan 8.370 nan 0.000 0.418 219 T N -2.447 111.967 114.554 -0.233 0.000 2.912 219 T HA 0.637 4.970 4.350 -0.028 0.000 0.280 219 T C -0.177 174.484 174.700 -0.066 0.000 0.989 219 T CA -0.803 61.249 62.100 -0.080 0.000 0.995 219 T CB 2.057 70.929 68.868 0.006 0.000 1.077 219 T HN 0.033 nan 8.240 nan 0.000 0.531 220 F N 0.508 120.407 119.950 -0.085 0.000 2.518 220 F HA 0.524 5.047 4.527 -0.008 0.000 0.323 220 F C -0.232 175.636 175.800 0.113 0.000 1.129 220 F CA -0.483 57.502 58.000 -0.025 0.000 0.920 220 F CB 2.024 41.032 39.000 0.012 0.000 1.160 220 F HN 0.702 nan 8.300 nan 0.000 0.440 221 T N 5.613 120.064 114.554 -0.172 0.000 2.867 221 T HA 0.638 4.972 4.350 -0.028 0.000 0.282 221 T C -0.878 173.730 174.700 -0.153 0.000 1.000 221 T CA -0.499 61.585 62.100 -0.027 0.000 1.042 221 T CB 1.302 70.179 68.868 0.016 0.000 0.973 221 T HN 0.516 nan 8.240 nan 0.000 0.465 222 V N 0.798 120.709 119.914 -0.004 0.000 2.789 222 V HA 0.860 4.963 4.120 -0.028 0.000 0.311 222 V C -0.889 175.053 176.094 -0.254 0.000 1.073 222 V CA -1.278 60.951 62.300 -0.118 0.000 0.921 222 V CB 1.960 33.784 31.823 0.001 0.000 1.009 222 V HN 0.634 nan 8.190 nan 0.000 0.426 223 K N 3.218 123.326 120.400 -0.488 0.000 2.367 223 K HA 0.757 5.061 4.320 -0.028 0.000 0.263 223 K C -1.479 174.912 176.600 -0.348 0.000 1.000 223 K CA -0.408 55.547 56.287 -0.553 0.000 0.891 223 K CB 1.320 33.093 32.500 -1.211 0.000 1.117 223 K HN 0.779 nan 8.250 nan 0.000 0.443 224 V N 4.519 124.287 119.914 -0.243 0.000 2.525 224 V HA 0.700 4.804 4.120 -0.028 0.000 0.299 224 V C 0.777 176.785 176.094 -0.144 0.000 1.034 224 V CA 0.032 62.221 62.300 -0.185 0.000 0.863 224 V CB 0.801 32.501 31.823 -0.206 0.000 0.999 224 V HN 1.023 nan 8.190 nan 0.000 0.423 225 G N 4.905 113.641 108.800 -0.105 0.000 2.561 225 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.289 225 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.289 225 G C 0.432 175.296 174.900 -0.061 0.000 1.169 225 G CA 0.619 45.674 45.100 -0.075 0.000 0.980 225 G HN 0.990 nan 8.290 nan 0.000 0.550 226 D N 0.913 121.283 120.400 -0.050 0.000 2.363 226 D HA 0.198 4.822 4.640 -0.028 0.000 0.214 226 D C 0.500 176.783 176.300 -0.028 0.000 1.093 226 D CA 0.436 54.419 54.000 -0.028 0.000 0.837 226 D CB 0.234 41.026 40.800 -0.014 0.000 0.948 226 D HN 0.434 nan 8.370 nan 0.000 0.507 227 K N 0.773 121.139 120.400 -0.058 0.000 2.203 227 K HA 0.374 4.677 4.320 -0.028 0.000 0.251 227 K C -0.586 175.965 176.600 -0.082 0.000 0.944 227 K CA -0.538 55.716 56.287 -0.055 0.000 0.829 227 K CB 2.596 35.052 32.500 -0.074 0.000 1.125 227 K HN 0.060 nan 8.250 nan 0.000 0.430 228 E N 3.558 123.738 120.200 -0.035 0.000 2.129 228 E HA 0.343 4.676 4.350 -0.028 0.000 0.268 228 E C -1.133 175.485 176.600 0.030 0.000 0.900 228 E CA -0.428 55.955 56.400 -0.028 0.000 0.755 228 E CB 0.712 30.437 29.700 0.043 0.000 1.117 228 E HN 0.378 nan 8.360 nan 0.000 0.410 229 L N 4.583 125.830 121.223 0.040 0.000 2.341 229 L HA 0.615 4.938 4.340 -0.028 0.000 0.267 229 L C -0.478 176.610 176.870 0.362 0.000 1.009 229 L CA -1.223 53.712 54.840 0.158 0.000 0.819 229 L CB 1.243 43.333 42.059 0.052 0.000 1.323 229 L HN 0.506 nan 8.230 nan 0.000 0.425 230 F N -0.801 119.281 119.950 0.221 0.000 2.579 230 F HA 0.872 5.381 4.527 -0.030 0.000 0.324 230 F C -0.419 175.220 175.800 -0.268 0.000 1.058 230 F CA -0.663 57.380 58.000 0.070 0.000 0.944 230 F CB 2.037 41.032 39.000 -0.008 0.000 1.245 230 F HN 0.345 nan 8.300 nan 0.000 0.477 231 T N 1.220 115.552 114.554 -0.369 0.000 2.912 231 T HA 0.297 4.631 4.350 -0.028 0.000 0.299 231 T C -0.287 174.341 174.700 -0.120 0.000 1.052 231 T CA -0.629 61.062 62.100 -0.682 0.000 0.996 231 T CB 0.934 69.139 68.868 -1.105 0.000 1.070 231 T HN 0.888 nan 8.240 nan 0.000 0.465 232 N N 2.776 121.411 118.700 -0.109 0.000 2.270 232 N HA 0.074 4.798 4.740 -0.028 0.000 0.198 232 N C -0.133 175.348 175.510 -0.048 0.000 1.117 232 N CA -0.355 52.698 53.050 0.005 0.000 0.845 232 N CB 0.192 38.716 38.487 0.062 0.000 0.980 232 N HN 0.266 nan 8.380 nan 0.000 0.486 233 R N 0.958 121.396 120.500 -0.103 0.000 2.235 233 R HA 0.357 4.680 4.340 -0.028 0.000 0.338 233 R C 0.802 177.066 176.300 -0.061 0.000 1.087 233 R CA -0.071 55.984 56.100 -0.076 0.000 0.948 233 R CB 0.408 30.654 30.300 -0.089 0.000 1.099 233 R HN 0.216 nan 8.270 nan 0.000 0.483 234 A N 3.491 126.288 122.820 -0.040 0.000 1.948 234 A HA -0.241 4.062 4.320 -0.028 0.000 0.220 234 A C 1.582 179.131 177.584 -0.059 0.000 1.177 234 A CA 1.389 53.404 52.037 -0.038 0.000 0.636 234 A CB -0.184 18.813 19.000 -0.006 0.000 0.815 234 A HN 0.561 nan 8.150 nan 0.000 0.449 235 N N 0.008 118.683 118.700 -0.042 0.000 2.289 235 N HA -0.083 4.640 4.740 -0.028 0.000 0.184 235 N C 1.430 176.913 175.510 -0.045 0.000 1.016 235 N CA 1.035 54.062 53.050 -0.038 0.000 0.872 235 N CB -0.446 38.030 38.487 -0.018 0.000 0.973 235 N HN 0.551 nan 8.380 nan 0.000 0.433 236 L N 0.811 122.011 121.223 -0.038 0.000 2.395 236 L HA -0.074 4.250 4.340 -0.028 0.000 0.218 236 L C 2.167 178.966 176.870 -0.118 0.000 1.130 236 L CA 0.488 55.334 54.840 0.011 0.000 0.826 236 L CB -0.204 41.905 42.059 0.084 0.000 0.941 236 L HN 0.171 nan 8.230 nan 0.000 0.451 237 Q N -0.037 119.561 119.800 -0.337 0.000 2.002 237 Q HA -0.226 4.097 4.340 -0.028 0.000 0.204 237 Q C 2.453 178.182 176.000 -0.452 0.000 0.988 237 Q CA 2.283 57.601 55.803 -0.809 0.000 0.843 237 Q CB -0.255 28.058 28.738 -0.710 0.000 0.908 237 Q HN 0.585 nan 8.270 nan 0.000 0.420 238 S N 0.605 116.176 115.700 -0.215 0.000 2.402 238 S HA -0.087 4.367 4.470 -0.028 0.000 0.229 238 S C 1.999 176.559 174.600 -0.066 0.000 1.021 238 S CA 0.759 58.897 58.200 -0.104 0.000 0.974 238 S CB -0.485 62.669 63.200 -0.076 0.000 0.800 238 S HN 0.254 nan 8.310 nan 0.000 0.484 239 L N 0.600 121.779 121.223 -0.073 0.000 2.056 239 L HA -0.007 4.316 4.340 -0.028 0.000 0.207 239 L C 2.669 179.580 176.870 0.068 0.000 1.078 239 L CA 1.191 55.972 54.840 -0.100 0.000 0.749 239 L CB -0.680 41.298 42.059 -0.135 0.000 0.901 239 L HN 0.304 nan 8.230 nan 0.000 0.433 240 L N -0.687 120.659 121.223 0.204 0.000 2.093 240 L HA -0.214 4.109 4.340 -0.028 0.000 0.208 240 L C 2.541 179.582 176.870 0.285 0.000 1.085 240 L CA 0.694 55.743 54.840 0.348 0.000 0.755 240 L CB -0.348 41.980 42.059 0.449 0.000 0.904 240 L HN 0.235 nan 8.230 nan 0.000 0.435 241 L N -0.842 120.518 121.223 0.228 0.000 2.093 241 L HA -0.151 4.172 4.340 -0.028 0.000 0.208 241 L C 2.563 179.512 176.870 0.131 0.000 1.085 241 L CA 1.609 56.578 54.840 0.215 0.000 0.755 241 L CB -0.342 41.834 42.059 0.193 0.000 0.904 241 L HN 0.071 nan 8.230 nan 0.000 0.435 242 S N -0.332 115.416 115.700 0.079 0.000 2.368 242 S HA -0.130 4.324 4.470 -0.028 0.000 0.225 242 S C 2.086 176.724 174.600 0.064 0.000 1.030 242 S CA 1.057 59.281 58.200 0.039 0.000 0.999 242 S CB -0.516 62.669 63.200 -0.025 0.000 0.844 242 S HN 0.655 nan 8.310 nan 0.000 0.459 243 A N 1.196 124.085 122.820 0.115 0.000 1.930 243 A HA -0.172 4.131 4.320 -0.028 0.000 0.217 243 A C 2.097 179.758 177.584 0.128 0.000 1.175 243 A CA 1.655 53.791 52.037 0.165 0.000 0.627 243 A CB -0.660 18.541 19.000 0.336 0.000 0.815 243 A HN 0.569 nan 8.150 nan 0.000 0.443 244 Q N -0.273 119.607 119.800 0.133 0.000 2.020 244 Q HA -0.147 4.177 4.340 -0.028 0.000 0.202 244 Q C 1.975 178.025 176.000 0.084 0.000 0.982 244 Q CA 1.822 57.690 55.803 0.107 0.000 0.838 244 Q CB -0.257 28.559 28.738 0.131 0.000 0.899 244 Q HN 0.682 nan 8.270 nan 0.000 0.423 245 I N 0.762 121.381 120.570 0.081 0.000 2.226 245 I HA -0.242 3.912 4.170 -0.028 0.000 0.245 245 I C 2.251 178.397 176.117 0.048 0.000 1.100 245 I CA 1.719 63.056 61.300 0.061 0.000 1.374 245 I CB -0.327 37.706 38.000 0.055 0.000 1.057 245 I HN 0.421 nan 8.210 nan 0.000 0.413 246 T N -1.952 112.631 114.554 0.048 0.000 3.129 246 T HA 0.234 4.567 4.350 -0.028 0.000 0.251 246 T C 1.436 176.160 174.700 0.041 0.000 1.117 246 T CA 0.354 62.477 62.100 0.039 0.000 1.034 246 T CB 0.151 69.038 68.868 0.032 0.000 0.968 246 T HN 0.543 nan 8.240 nan 0.000 0.526 247 G N 1.873 110.702 108.800 0.048 0.000 2.221 247 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.265 247 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.265 247 G C 0.010 174.936 174.900 0.044 0.000 1.041 247 G CA 0.251 45.376 45.100 0.042 0.000 0.807 247 G HN 0.595 nan 8.290 nan 0.000 0.502 248 M N 0.341 119.979 119.600 0.064 0.000 2.240 248 M HA 0.278 4.742 4.480 -0.028 0.000 0.333 248 M C 0.840 177.172 176.300 0.053 0.000 1.110 248 M CA 0.487 55.831 55.300 0.074 0.000 1.173 248 M CB 0.480 33.161 32.600 0.134 0.000 1.458 248 M HN 0.107 nan 8.290 nan 0.000 0.458 249 T N 2.161 116.736 114.554 0.036 0.000 2.780 249 T HA 0.423 4.756 4.350 -0.028 0.000 0.294 249 T C -0.377 174.305 174.700 -0.029 0.000 0.949 249 T CA -0.522 61.577 62.100 -0.003 0.000 1.074 249 T CB 0.573 69.435 68.868 -0.010 0.000 0.910 249 T HN 0.351 nan 8.240 nan 0.000 0.501 250 V N 3.631 123.495 119.914 -0.083 0.000 2.581 250 V HA 0.558 4.661 4.120 -0.028 0.000 0.303 250 V C 0.162 176.132 176.094 -0.206 0.000 1.041 250 V CA -0.654 61.534 62.300 -0.187 0.000 0.907 250 V CB 2.310 34.007 31.823 -0.210 0.000 0.994 250 V HN 0.930 nan 8.190 nan 0.000 0.442 251 T N 5.686 120.085 114.554 -0.257 0.000 2.847 251 T HA 0.594 4.927 4.350 -0.028 0.000 0.291 251 T C -0.458 174.074 174.700 -0.280 0.000 0.998 251 T CA -0.110 61.858 62.100 -0.220 0.000 0.967 251 T CB 0.746 69.521 68.868 -0.154 0.000 0.954 251 T HN 0.360 nan 8.240 nan 0.000 0.441 252 I N 3.480 123.867 120.570 -0.305 0.000 2.336 252 I HA 0.377 4.531 4.170 -0.028 0.000 0.292 252 I C 0.251 176.227 176.117 -0.235 0.000 0.991 252 I CA -0.718 60.358 61.300 -0.374 0.000 1.227 252 I CB 1.272 38.895 38.000 -0.628 0.000 1.366 252 I HN 0.283 nan 8.210 nan 0.000 0.466 253 K N 4.308 124.614 120.400 -0.156 0.000 2.235 253 K HA 0.643 4.947 4.320 -0.028 0.000 0.266 253 K C -0.507 176.065 176.600 -0.047 0.000 0.980 253 K CA -0.446 55.789 56.287 -0.087 0.000 0.849 253 K CB 1.975 34.441 32.500 -0.057 0.000 1.098 253 K HN 0.559 nan 8.250 nan 0.000 0.445 254 T N 0.990 115.514 114.554 -0.049 0.000 2.977 254 T HA 0.168 4.502 4.350 -0.028 0.000 0.345 254 T C -0.359 174.322 174.700 -0.032 0.000 1.562 254 T CA -0.685 61.398 62.100 -0.029 0.000 1.090 254 T CB 1.056 69.910 68.868 -0.022 0.000 1.383 254 T HN 0.656 nan 8.240 nan 0.000 0.484 255 N N 1.361 120.050 118.700 -0.018 0.000 2.446 255 N HA 0.232 4.955 4.740 -0.028 0.000 0.179 255 N C 0.926 176.447 175.510 0.018 0.000 1.054 255 N CA 0.455 53.505 53.050 0.001 0.000 0.905 255 N CB 0.243 38.736 38.487 0.010 0.000 0.973 255 N HN 0.615 nan 8.380 nan 0.000 0.448 256 A N 0.544 123.352 122.820 -0.020 0.000 3.202 256 A HA 0.190 4.494 4.320 -0.028 0.000 0.258 256 A C -0.118 177.313 177.584 -0.254 0.000 1.572 256 A CA -0.365 51.635 52.037 -0.063 0.000 1.241 256 A CB -0.597 18.343 19.000 -0.101 0.000 1.127 256 A HN 0.383 nan 8.150 nan 0.000 0.648 257 c N 3.027 121.584 118.600 -0.072 0.000 2.365 257 c HA 0.584 5.137 4.570 -0.028 0.000 0.412 257 c C 0.072 174.167 174.090 0.008 0.000 1.023 257 c CA -0.117 56.165 56.329 -0.079 0.000 1.287 257 c CB -2.519 39.973 42.510 -0.031 0.000 1.675 257 c HN 0.861 nan 8.230 nan 0.000 0.520 258 H N 0.914 119.990 119.070 0.011 0.000 3.003 258 H HA 0.378 4.918 4.556 -0.026 0.000 0.327 258 H C -0.788 174.563 175.328 0.038 0.000 1.353 258 H CA -0.894 55.166 56.048 0.019 0.000 1.142 258 H CB -0.097 29.680 29.762 0.025 0.000 1.864 258 H HN 0.217 nan 8.280 nan 0.000 0.529 259 N N 0.443 119.254 118.700 0.186 0.000 2.412 259 N HA 0.238 4.961 4.740 -0.028 0.000 0.258 259 N C 1.018 176.665 175.510 0.229 0.000 1.236 259 N CA 2.169 55.305 53.050 0.143 0.000 0.882 259 N CB 0.835 39.392 38.487 0.117 0.000 1.066 259 N HN 1.086 nan 8.380 nan 0.000 0.465 260 G N 1.343 110.248 108.800 0.175 0.000 2.176 260 G HA2 -0.218 3.725 3.960 -0.028 0.000 0.253 260 G HA3 -0.218 3.725 3.960 -0.028 0.000 0.253 260 G C 0.512 175.596 174.900 0.307 0.000 0.979 260 G CA 0.027 45.276 45.100 0.248 0.000 0.641 260 G HN 0.836 nan 8.290 nan 0.000 0.530 261 G N 0.236 109.027 108.800 -0.015 0.000 2.483 261 G HA2 0.644 4.587 3.960 -0.028 0.000 0.248 261 G HA3 0.644 4.587 3.960 -0.028 0.000 0.248 261 G C 0.646 175.434 174.900 -0.188 0.000 1.248 261 G CA 0.560 45.502 45.100 -0.263 0.000 0.838 261 G HN 1.192 nan 8.290 nan 0.000 0.566 262 G N -0.538 108.031 108.800 -0.385 0.000 2.451 262 G HA2 0.722 4.665 3.960 -0.028 0.000 0.303 262 G HA3 0.722 4.665 3.960 -0.028 0.000 0.303 262 G C -0.821 173.838 174.900 -0.402 0.000 1.166 262 G CA -0.565 43.950 45.100 -0.974 0.000 0.884 262 G HN 1.052 nan 8.290 nan 0.000 0.514 263 F N -1.159 118.483 119.950 -0.513 0.000 2.686 263 F HA 0.676 5.184 4.527 -0.032 0.000 0.311 263 F C 0.407 176.081 175.800 -0.210 0.000 1.128 263 F CA -0.499 57.332 58.000 -0.282 0.000 0.946 263 F CB 1.723 40.587 39.000 -0.227 0.000 1.336 263 F HN 0.534 nan 8.300 nan 0.000 0.457 264 S N -1.672 114.007 115.700 -0.035 0.000 2.612 264 S HA 0.312 4.765 4.470 -0.028 0.000 0.278 264 S C -0.462 174.209 174.600 0.118 0.000 1.082 264 S CA -0.263 57.893 58.200 -0.073 0.000 1.185 264 S CB -0.248 62.901 63.200 -0.086 0.000 1.077 264 S HN 0.672 nan 8.310 nan 0.000 0.585 265 E N 1.687 121.988 120.200 0.168 0.000 2.174 265 E HA 0.620 4.953 4.350 -0.028 0.000 0.282 265 E C -1.409 175.218 176.600 0.045 0.000 0.992 265 E CA -0.576 55.878 56.400 0.089 0.000 0.803 265 E CB 1.998 31.715 29.700 0.028 0.000 1.090 265 E HN 0.197 nan 8.360 nan 0.000 0.396 266 V N 4.496 124.389 119.914 -0.034 0.000 2.808 266 V HA 0.397 4.501 4.120 -0.028 0.000 0.308 266 V C -0.414 175.460 176.094 -0.367 0.000 1.099 266 V CA -0.753 61.386 62.300 -0.268 0.000 0.920 266 V CB 1.793 33.381 31.823 -0.391 0.000 1.014 266 V HN 0.594 nan 8.190 nan 0.000 0.425 267 I N 4.077 124.403 120.570 -0.406 0.000 2.354 267 I HA 0.508 4.661 4.170 -0.028 0.000 0.292 267 I C -1.106 174.771 176.117 -0.399 0.000 0.989 267 I CA -0.227 60.913 61.300 -0.266 0.000 1.188 267 I CB 1.426 39.348 38.000 -0.130 0.000 1.342 267 I HN 0.439 nan 8.210 nan 0.000 0.457 268 F N 6.068 126.014 119.950 -0.007 0.000 2.411 268 F HA 0.607 5.130 4.527 -0.007 0.000 0.352 268 F C 0.483 176.279 175.800 -0.006 0.000 1.123 268 F CA -0.576 57.421 58.000 -0.005 0.000 1.044 268 F CB 1.114 40.116 39.000 0.003 0.000 1.135 268 F HN 0.430 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.584 120.500 0.140 0.000 2.786 269 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 269 R CA 0.000 56.150 56.100 0.083 0.000 0.921 269 R CB 0.000 30.322 30.300 0.036 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535