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 3hhw_1_C DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSXTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRXSH DATA SEQUENCE KEAILLGLRY KKLYNQARVK YSL 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 193 A HA 0.000 nan 4.320 nan 0.000 0.000 193 A C 0.000 177.601 177.584 0.028 0.000 0.000 193 A CA 0.000 52.028 52.037 -0.015 0.000 0.000 193 A CB 0.000 18.928 19.000 -0.119 0.000 0.000 194 V N -0.418 119.472 119.914 -0.039 0.000 2.686 194 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 194 V C 0.623 176.746 176.094 0.048 0.000 1.055 194 V CA 0.206 62.513 62.300 0.012 0.000 1.050 194 V CB 0.681 32.493 31.823 -0.018 0.000 0.984 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 1.785 117.666 115.700 0.301 0.000 2.481 195 S HA 0.142 4.612 4.470 -0.000 0.000 0.267 195 S C 1.086 175.778 174.600 0.154 0.000 1.174 195 S CA 0.269 58.583 58.200 0.189 0.000 1.027 195 S CB 0.415 63.731 63.200 0.193 0.000 1.117 195 S HN 1.027 nan 8.310 nan 0.000 0.495 196 D N 0.623 121.081 120.400 0.097 0.000 2.172 196 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 196 D C 1.559 177.876 176.300 0.028 0.000 0.999 196 D CA 0.926 54.958 54.000 0.054 0.000 0.856 196 D CB -0.234 40.590 40.800 0.041 0.000 0.934 196 D HN 0.153 nan 8.370 nan 0.000 0.453 197 V N -1.080 118.838 119.914 0.006 0.000 3.235 197 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 197 V C 1.405 177.389 176.094 -0.183 0.000 1.133 197 V CA 0.468 62.713 62.300 -0.091 0.000 1.128 197 V CB -0.471 31.287 31.823 -0.107 0.000 0.757 197 V HN 0.302 nan 8.190 nan 0.000 0.469 198 W N 0.130 121.318 121.300 -0.186 0.000 2.699 198 W HA -0.064 4.596 4.660 -0.000 0.000 0.249 198 W C 2.499 178.930 176.519 -0.146 0.000 1.280 198 W CA 1.027 58.235 57.345 -0.228 0.000 1.345 198 W CB 0.084 29.410 29.460 -0.224 0.000 1.128 198 W HN 0.218 nan 8.180 nan 0.000 0.642 199 S N -0.009 115.744 115.700 0.087 0.000 2.383 199 S HA -0.126 4.343 4.470 -0.000 0.000 0.227 199 S C 1.598 176.182 174.600 -0.028 0.000 1.026 199 S CA 0.710 58.928 58.200 0.031 0.000 0.981 199 S CB -0.321 62.876 63.200 -0.006 0.000 0.818 199 S HN 0.044 nan 8.310 nan 0.000 0.472 200 L N 2.608 123.763 121.223 -0.114 0.000 2.610 200 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 200 L C 2.330 179.133 176.870 -0.112 0.000 1.149 200 L CA 0.847 55.534 54.840 -0.255 0.000 0.872 200 L CB -2.080 39.620 42.059 -0.598 0.000 0.992 200 L HN 0.426 nan 8.230 nan 0.000 0.447 201 S N -0.561 115.132 115.700 -0.012 0.000 2.440 201 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 201 S C 1.967 176.622 174.600 0.092 0.000 1.010 201 S CA 1.085 59.317 58.200 0.052 0.000 0.972 201 S CB -0.138 63.196 63.200 0.223 0.000 0.774 201 S HN 0.397 nan 8.310 nan 0.000 0.501 202 K N 1.613 122.049 120.400 0.061 0.000 2.284 202 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 202 K C 0.372 176.991 176.600 0.032 0.000 1.048 202 K CA 0.758 57.074 56.287 0.048 0.000 0.987 202 K CB 0.027 32.547 32.500 0.033 0.000 0.800 202 K HN 0.613 nan 8.250 nan 0.000 0.486 203 T N 0.088 114.648 114.554 0.009 0.000 2.851 203 T HA 0.221 4.571 4.350 -0.000 0.000 0.298 203 T C 0.360 175.119 174.700 0.099 0.000 0.977 203 T CA -0.785 61.319 62.100 0.006 0.000 1.126 203 T CB 1.456 70.276 68.868 -0.080 0.000 0.916 203 T HN 0.136 nan 8.240 nan 0.000 0.529 207 F N 1.679 121.553 119.950 -0.127 0.000 2.507 207 F HA 0.504 5.031 4.527 -0.000 0.000 0.325 207 F C 0.618 176.409 175.800 -0.016 0.000 1.116 207 F CA -0.870 57.074 58.000 -0.092 0.000 0.930 207 F CB 1.942 40.845 39.000 -0.161 0.000 1.146 207 F HN 0.424 nan 8.300 nan 0.000 0.447 208 Q N 4.517 124.453 119.800 0.227 0.000 2.313 208 Q HA 0.231 4.571 4.340 -0.000 0.000 0.266 208 Q C -2.385 173.804 176.000 0.316 0.000 0.989 208 Q CA -1.734 54.190 55.803 0.201 0.000 0.890 208 Q CB 1.140 29.953 28.738 0.124 0.000 1.200 208 Q HN 0.216 nan 8.270 nan 0.000 0.396 209 P HA -0.018 nan 4.420 nan 0.000 0.266 209 P C -0.291 177.052 177.300 0.073 0.000 1.195 209 P CA 0.260 63.492 63.100 0.220 0.000 0.768 209 P CB 0.648 32.434 31.700 0.142 0.000 0.838 210 K N 1.856 122.236 120.400 -0.034 0.000 2.186 210 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 210 K C 0.929 177.504 176.600 -0.042 0.000 1.052 210 K CA 0.837 57.103 56.287 -0.035 0.000 0.965 210 K CB 0.140 32.596 32.500 -0.072 0.000 0.746 210 K HN 0.252 nan 8.250 nan 0.000 0.457 211 K N 0.437 120.794 120.400 -0.071 0.000 2.185 211 K HA 0.126 4.446 4.320 -0.000 0.000 0.271 211 K C 0.751 177.338 176.600 -0.022 0.000 1.013 211 K CA 0.243 56.499 56.287 -0.052 0.000 0.943 211 K CB 1.459 33.916 32.500 -0.072 0.000 0.998 211 K HN 0.097 nan 8.250 nan 0.000 0.468 212 A N 2.563 125.374 122.820 -0.014 0.000 1.859 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 212 A C 0.791 178.378 177.584 0.005 0.000 1.209 212 A CA 2.314 54.350 52.037 -0.002 0.000 0.639 212 A CB -0.616 18.382 19.000 -0.003 0.000 0.835 212 A HN 0.697 nan 8.150 nan 0.000 0.450 213 S N -0.932 114.769 115.700 0.001 0.000 2.512 213 S HA 0.719 5.189 4.470 -0.000 0.000 0.291 213 S C -0.698 173.907 174.600 0.009 0.000 1.151 213 S CA -0.581 57.624 58.200 0.008 0.000 1.120 213 S CB 0.308 63.511 63.200 0.006 0.000 1.029 213 S HN 0.462 nan 8.310 nan 0.000 0.485 214 L N 1.625 122.863 121.223 0.024 0.000 2.469 214 L HA 0.518 4.858 4.340 -0.000 0.000 0.256 214 L C -0.880 176.039 176.870 0.082 0.000 1.006 214 L CA -0.722 54.141 54.840 0.038 0.000 0.832 214 L CB 2.449 44.512 42.059 0.006 0.000 1.421 214 L HN 0.658 nan 8.230 nan 0.000 0.410 215 Q N 2.716 122.580 119.800 0.106 0.000 2.286 215 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 215 Q C -2.348 173.766 176.000 0.190 0.000 0.941 215 Q CA -1.500 54.373 55.803 0.116 0.000 0.912 215 Q CB 1.399 30.189 28.738 0.088 0.000 1.192 215 Q HN 0.219 nan 8.270 nan 0.000 0.410 216 P HA 0.001 nan 4.420 nan 0.000 0.271 216 P C -1.073 176.228 177.300 0.001 0.000 1.226 216 P CA -0.054 63.112 63.100 0.111 0.000 0.765 216 P CB 0.385 32.120 31.700 0.059 0.000 0.835 217 L N 4.231 125.332 121.223 -0.203 0.000 2.385 217 L HA 0.204 4.544 4.340 -0.000 0.000 0.281 217 L C -0.241 176.569 176.870 -0.099 0.000 1.106 217 L CA 0.400 55.089 54.840 -0.251 0.000 0.856 217 L CB -0.057 41.600 42.059 -0.671 0.000 1.186 217 L HN 0.293 nan 8.230 nan 0.000 0.453 218 T N 6.698 121.225 114.554 -0.046 0.000 2.728 218 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 218 T C -0.359 174.340 174.700 -0.003 0.000 0.940 218 T CA -0.077 62.008 62.100 -0.025 0.000 1.013 218 T CB 0.758 69.615 68.868 -0.018 0.000 0.912 218 T HN 0.451 nan 8.240 nan 0.000 0.484 219 I N 2.122 122.703 120.570 0.018 0.000 2.828 219 I HA 0.699 4.869 4.170 -0.000 0.000 0.302 219 I C -0.589 175.544 176.117 0.028 0.000 1.101 219 I CA -0.205 61.114 61.300 0.032 0.000 1.031 219 I CB 2.442 40.478 38.000 0.061 0.000 1.231 219 I HN 0.585 nan 8.210 nan 0.000 0.427 220 S N 4.185 119.899 115.700 0.023 0.000 2.627 220 S HA 0.559 5.029 4.470 -0.000 0.000 0.283 220 S C 0.639 175.258 174.600 0.031 0.000 1.127 220 S CA -0.639 57.584 58.200 0.038 0.000 0.863 220 S CB 1.321 64.554 63.200 0.054 0.000 1.121 220 S HN 0.648 nan 8.310 nan 0.000 0.479 221 L N 1.379 122.631 121.223 0.048 0.000 2.056 221 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 221 L C 1.768 178.729 176.870 0.151 0.000 1.078 221 L CA 1.109 55.986 54.840 0.061 0.000 0.749 221 L CB -0.205 41.767 42.059 -0.146 0.000 0.901 221 L HN 0.666 nan 8.230 nan 0.000 0.433 222 D N -0.113 120.374 120.400 0.145 0.000 2.392 222 D HA -0.131 4.509 4.640 -0.000 0.000 0.228 222 D C 1.668 178.019 176.300 0.085 0.000 1.003 222 D CA 0.751 54.872 54.000 0.202 0.000 0.917 222 D CB 0.279 41.183 40.800 0.173 0.000 0.890 222 D HN 0.472 nan 8.370 nan 0.000 0.532 223 E N -1.015 119.195 120.200 0.017 0.000 2.340 223 E HA 0.103 4.453 4.350 -0.000 0.000 0.198 223 E C 1.855 178.321 176.600 -0.222 0.000 0.961 223 E CA 0.038 56.398 56.400 -0.067 0.000 0.905 223 E CB 0.469 30.151 29.700 -0.031 0.000 0.884 223 E HN 0.240 nan 8.360 nan 0.000 0.491 224 L N -0.115 120.959 121.223 -0.249 0.000 2.477 224 L HA 0.204 4.544 4.340 -0.000 0.000 0.220 224 L C 0.002 176.326 176.870 -0.910 0.000 1.106 224 L CA 0.230 54.744 54.840 -0.543 0.000 0.851 224 L CB 0.291 42.071 42.059 -0.464 0.000 0.994 224 L HN -0.036 nan 8.230 nan 0.000 0.462 225 F N -2.342 117.503 119.950 -0.175 0.000 2.577 225 F HA 0.313 4.840 4.527 -0.000 0.000 0.318 225 F C 1.117 176.913 175.800 -0.008 0.000 1.065 225 F CA -0.485 57.510 58.000 -0.008 0.000 0.929 225 F CB 1.811 40.988 39.000 0.294 0.000 1.237 225 F HN -0.424 nan 8.300 nan 0.000 0.468 226 S N 0.013 115.852 115.700 0.232 0.000 2.404 226 S HA -0.000 4.470 4.470 -0.000 0.000 0.223 226 S C 1.373 176.036 174.600 0.105 0.000 1.040 226 S CA 1.514 59.788 58.200 0.123 0.000 0.957 226 S CB 0.079 63.356 63.200 0.129 0.000 0.826 226 S HN 0.699 nan 8.310 nan 0.000 0.491 227 S N -1.186 114.577 115.700 0.105 0.000 4.585 227 S HA 0.482 4.952 4.470 -0.000 0.000 0.155 227 S C 1.067 175.430 174.600 -0.395 0.000 0.954 227 S CA -0.119 58.022 58.200 -0.097 0.000 1.213 227 S CB 0.087 63.245 63.200 -0.069 0.000 1.901 227 S HN 0.307 nan 8.310 nan 0.000 0.805 228 R N -0.614 119.733 120.500 -0.255 0.000 3.054 228 R HA 0.208 4.548 4.340 -0.000 0.000 0.112 228 R C 1.866 178.197 176.300 0.051 0.000 0.821 228 R CA 1.138 56.993 56.100 -0.409 0.000 2.011 228 R CB -0.813 29.137 30.300 -0.583 0.000 1.632 228 R HN 0.511 nan 8.270 nan 0.000 0.493 229 G N 1.459 110.284 108.800 0.042 0.000 2.418 229 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 229 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 229 G C 1.224 176.222 174.900 0.163 0.000 1.158 229 G CA 1.291 46.447 45.100 0.093 0.000 0.771 229 G HN 0.446 nan 8.290 nan 0.000 0.545 230 E N 0.079 120.417 120.200 0.230 0.000 2.097 230 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 230 E C 1.986 178.793 176.600 0.345 0.000 1.000 230 E CA 1.253 57.848 56.400 0.325 0.000 0.804 230 E CB -0.572 29.404 29.700 0.460 0.000 0.740 230 E HN 0.366 nan 8.360 nan 0.000 0.454 231 F N 0.565 120.561 119.950 0.078 0.000 2.134 231 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 231 F C 1.769 177.532 175.800 -0.061 0.000 1.097 231 F CA 1.384 59.194 58.000 -0.316 0.000 1.264 231 F CB -0.033 38.673 39.000 -0.491 0.000 1.001 231 F HN 0.098 nan 8.300 nan 0.000 0.479 232 I N -0.704 119.905 120.570 0.064 0.000 2.617 232 I HA -0.131 4.039 4.170 -0.000 0.000 0.256 232 I C 2.319 178.411 176.117 -0.041 0.000 1.167 232 I CA 0.818 62.102 61.300 -0.026 0.000 1.469 232 I CB -1.713 36.345 38.000 0.097 0.000 1.098 232 I HN 0.109 nan 8.210 nan 0.000 0.436 233 S N 1.576 117.289 115.700 0.022 0.000 2.357 233 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 233 S C 2.195 176.801 174.600 0.009 0.000 1.031 233 S CA 1.487 59.706 58.200 0.032 0.000 0.982 233 S CB -0.447 62.800 63.200 0.077 0.000 0.853 233 S HN 0.464 nan 8.310 nan 0.000 0.458 234 V N -0.826 119.101 119.914 0.021 0.000 2.759 234 V HA 0.342 4.462 4.120 -0.000 0.000 0.256 234 V C 1.173 177.225 176.094 -0.069 0.000 1.080 234 V CA 1.004 63.312 62.300 0.015 0.000 1.101 234 V CB -1.159 30.733 31.823 0.114 0.000 0.698 234 V HN 0.580 nan 8.190 nan 0.000 0.477 235 G N -0.946 107.761 108.800 -0.155 0.000 2.441 235 G HA2 0.238 4.198 3.960 -0.000 0.000 0.139 235 G HA3 0.238 4.198 3.960 -0.000 0.000 0.139 235 G C 0.056 174.762 174.900 -0.324 0.000 1.067 235 G CA -0.422 44.570 45.100 -0.180 0.000 0.766 235 G HN 1.212 nan 8.290 nan 0.000 0.484 236 G N -0.250 108.230 108.800 -0.533 0.000 2.400 236 G HA2 0.679 4.639 3.960 -0.000 0.000 0.333 236 G HA3 0.679 4.639 3.960 -0.000 0.000 0.333 236 G C -0.460 174.226 174.900 -0.357 0.000 1.143 236 G CA -0.676 43.872 45.100 -0.920 0.000 0.914 236 G HN 0.273 nan 8.290 nan 0.000 0.480 237 N N -0.404 118.223 118.700 -0.121 0.000 2.380 237 N HA 0.366 5.106 4.740 -0.000 0.000 0.290 237 N C 1.003 176.641 175.510 0.213 0.000 1.236 237 N CA -0.180 52.912 53.050 0.070 0.000 0.780 237 N CB 2.235 40.735 38.487 0.021 0.000 1.438 237 N HN 0.514 nan 8.380 nan 0.000 0.491 238 G N 0.030 108.927 108.800 0.163 0.000 2.464 238 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 238 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 238 G C 0.904 175.854 174.900 0.083 0.000 1.138 238 G CA 0.400 45.582 45.100 0.136 0.000 0.793 238 G HN 0.397 nan 8.290 nan 0.000 0.539 242 H N 1.521 120.584 119.070 -0.011 0.000 2.353 242 H HA 0.150 4.706 4.556 -0.000 0.000 0.300 242 H C 1.818 177.158 175.328 0.021 0.000 1.090 242 H CA 2.268 58.302 56.048 -0.024 0.000 1.327 242 H CB 0.159 29.898 29.762 -0.037 0.000 1.383 242 H HN 0.428 nan 8.280 nan 0.000 0.508 243 K N 0.151 120.562 120.400 0.020 0.000 2.002 243 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 243 K C 2.241 178.867 176.600 0.044 0.000 1.048 243 K CA 1.602 57.906 56.287 0.028 0.000 0.930 243 K CB -0.087 32.464 32.500 0.085 0.000 0.714 243 K HN 0.399 nan 8.250 nan 0.000 0.438 244 E N -0.194 120.035 120.200 0.049 0.000 2.204 244 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 244 E C 1.657 178.291 176.600 0.056 0.000 0.990 244 E CA 0.887 57.311 56.400 0.041 0.000 0.821 244 E CB 0.052 29.775 29.700 0.037 0.000 0.750 244 E HN 0.349 nan 8.360 nan 0.000 0.477 245 A N 0.813 123.681 122.820 0.081 0.000 1.897 245 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 245 A C 2.054 179.738 177.584 0.166 0.000 1.181 245 A CA 0.658 52.798 52.037 0.171 0.000 0.620 245 A CB -0.236 18.819 19.000 0.091 0.000 0.821 245 A HN 0.226 nan 8.150 nan 0.000 0.443 246 I N -0.464 120.125 120.570 0.033 0.000 2.252 246 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 246 I C 2.304 178.454 176.117 0.055 0.000 1.102 246 I CA 1.185 62.505 61.300 0.033 0.000 1.385 246 I CB -1.087 36.900 38.000 -0.021 0.000 1.064 246 I HN 0.204 nan 8.210 nan 0.000 0.414 247 L N -0.049 121.196 121.223 0.037 0.000 2.083 247 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 247 L C 2.400 179.207 176.870 -0.105 0.000 1.083 247 L CA 1.350 56.174 54.840 -0.026 0.000 0.752 247 L CB -0.991 41.050 42.059 -0.029 0.000 0.899 247 L HN 0.165 nan 8.230 nan 0.000 0.433 248 L N -0.786 120.422 121.223 -0.026 0.000 2.141 248 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 248 L C 2.286 179.220 176.870 0.108 0.000 1.094 248 L CA 1.720 56.560 54.840 -0.000 0.000 0.763 248 L CB -0.922 41.152 42.059 0.025 0.000 0.908 248 L HN 0.228 nan 8.230 nan 0.000 0.437 249 G N -0.429 108.486 108.800 0.191 0.000 2.443 249 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 249 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 249 G C 0.798 175.635 174.900 -0.105 0.000 1.131 249 G CA -0.041 45.084 45.100 0.041 0.000 0.775 249 G HN 0.185 nan 8.290 nan 0.000 0.547 250 L N 1.073 122.284 121.223 -0.020 0.000 2.388 250 L HA 0.332 4.672 4.340 -0.000 0.000 0.252 250 L C 1.317 178.202 176.870 0.024 0.000 1.357 250 L CA 0.730 55.581 54.840 0.018 0.000 1.214 250 L CB -0.684 41.435 42.059 0.101 0.000 1.392 250 L HN 0.289 nan 8.230 nan 0.000 0.432 251 R N -0.296 120.204 120.500 0.001 0.000 2.320 251 R HA -0.046 4.294 4.340 -0.000 0.000 0.218 251 R C 1.110 177.416 176.300 0.010 0.000 0.694 251 R CA -0.005 56.099 56.100 0.008 0.000 0.936 251 R CB 0.174 30.476 30.300 0.003 0.000 1.574 251 R HN 0.380 nan 8.270 nan 0.000 0.463 252 Y N 1.889 122.103 120.300 -0.143 0.000 2.130 252 Y HA 0.022 4.572 4.550 0.000 0.000 0.287 252 Y C 1.427 177.287 175.900 -0.067 0.000 1.124 252 Y CA 1.456 59.473 58.100 -0.137 0.000 1.118 252 Y CB 0.426 38.751 38.460 -0.226 0.000 0.994 252 Y HN -0.211 nan 8.280 nan 0.000 0.497 253 K N 0.870 121.243 120.400 -0.045 0.000 2.417 253 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 253 K C -0.448 176.116 176.600 -0.061 0.000 1.023 253 K CA 0.271 56.497 56.287 -0.102 0.000 1.122 253 K CB 0.111 32.623 32.500 0.019 0.000 0.850 253 K HN 0.262 nan 8.250 nan 0.000 0.521 254 K N 0.877 121.253 120.400 -0.039 0.000 4.361 254 K HA -0.154 4.166 4.320 -0.000 0.000 0.294 254 K C -0.225 176.385 176.600 0.017 0.000 0.970 254 K CA 0.498 56.780 56.287 -0.008 0.000 0.913 254 K CB -2.232 30.253 32.500 -0.025 0.000 1.583 254 K HN 0.233 nan 8.250 nan 0.000 0.438 255 L N -2.635 118.615 121.223 0.046 0.000 2.928 255 L HA 0.313 4.653 4.340 -0.000 0.000 0.318 255 L C 0.707 177.623 176.870 0.076 0.000 1.305 255 L CA -0.617 54.251 54.840 0.046 0.000 0.756 255 L CB -0.406 41.674 42.059 0.035 0.000 1.155 255 L HN 0.218 nan 8.230 nan 0.000 0.561 256 Y N 1.148 121.430 120.300 -0.030 0.000 2.190 256 Y HA 0.141 4.691 4.550 -0.000 0.000 0.290 256 Y C 1.910 177.788 175.900 -0.038 0.000 1.115 256 Y CA 1.698 59.772 58.100 -0.043 0.000 1.107 256 Y CB 0.021 38.457 38.460 -0.040 0.000 1.033 256 Y HN 0.387 nan 8.280 nan 0.000 0.502 257 N N 0.080 118.631 118.700 -0.249 0.000 2.205 257 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 257 N C 1.896 177.267 175.510 -0.232 0.000 1.015 257 N CA 1.314 54.167 53.050 -0.329 0.000 0.862 257 N CB -0.170 38.251 38.487 -0.111 0.000 0.986 257 N HN 0.527 nan 8.380 nan 0.000 0.429 258 Q N 0.061 119.779 119.800 -0.137 0.000 2.119 258 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 258 Q C 1.918 177.855 176.000 -0.105 0.000 0.972 258 Q CA 1.287 57.032 55.803 -0.098 0.000 0.847 258 Q CB -0.008 28.703 28.738 -0.046 0.000 0.903 258 Q HN 0.436 nan 8.270 nan 0.000 0.433 259 A N 0.798 123.563 122.820 -0.091 0.000 1.929 259 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 259 A C 1.978 179.499 177.584 -0.106 0.000 1.176 259 A CA 1.298 53.338 52.037 0.006 0.000 0.628 259 A CB -0.473 18.534 19.000 0.012 0.000 0.816 259 A HN 0.351 nan 8.150 nan 0.000 0.444 260 R N -0.217 120.098 120.500 -0.309 0.000 2.103 260 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 260 R C 1.591 177.777 176.300 -0.192 0.000 1.142 260 R CA 2.346 58.240 56.100 -0.343 0.000 0.960 260 R CB -1.039 28.910 30.300 -0.585 0.000 0.858 260 R HN 0.246 nan 8.270 nan 0.000 0.439 261 V N -0.143 119.664 119.914 -0.179 0.000 3.506 261 V HA 0.107 4.227 4.120 -0.000 0.000 0.263 261 V C 1.170 177.166 176.094 -0.163 0.000 1.203 261 V CA 1.110 63.326 62.300 -0.141 0.000 1.133 261 V CB -0.157 31.593 31.823 -0.122 0.000 0.802 261 V HN 0.370 nan 8.190 nan 0.000 0.459 262 K N -1.271 118.992 120.400 -0.229 0.000 2.354 262 K HA 0.200 4.520 4.320 -0.000 0.000 0.194 262 K C -0.561 175.669 176.600 -0.618 0.000 1.045 262 K CA 0.198 56.228 56.287 -0.429 0.000 1.026 262 K CB 0.628 32.800 32.500 -0.547 0.000 0.866 262 K HN 0.396 nan 8.250 nan 0.000 0.530 263 Y N -0.820 119.443 120.300 -0.063 0.000 2.605 263 Y HA 0.033 4.583 4.550 -0.000 0.000 0.343 263 Y C 1.414 177.311 175.900 -0.005 0.000 1.036 263 Y CA -1.258 56.829 58.100 -0.021 0.000 1.065 263 Y CB 1.580 40.022 38.460 -0.031 0.000 1.288 263 Y HN -0.111 nan 8.280 nan 0.000 0.481 264 S N 0.565 116.422 115.700 0.262 0.000 2.441 264 S HA -0.189 4.281 4.470 -0.000 0.000 0.242 264 S C 1.025 175.724 174.600 0.165 0.000 1.018 264 S CA 0.553 58.865 58.200 0.188 0.000 0.988 264 S CB -0.643 62.684 63.200 0.211 0.000 0.778 264 S HN 0.619 nan 8.310 nan 0.000 0.498 265 L N 0.000 121.319 121.223 0.160 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 54.880 54.840 0.066 0.000 0.813 265 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502