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 1wlz_1_A DATA FIRST_RESID 227 DATA SEQUENCE HMATADRDIL ARLHKAVTSH YHAITQEFEN FDTMKTNTIS REEFRAICNR DATA SEQUENCE RVQILTDEQF DRLWNEMPVN AKGRLKYPDF LSRFS 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 227 H HA 0.000 nan 4.556 nan 0.000 0.296 227 H C 0.000 175.340 175.328 0.020 0.000 0.993 227 H CA 0.000 56.057 56.048 0.015 0.000 1.023 227 H CB 0.000 29.766 29.762 0.007 0.000 1.292 228 M N 1.943 121.637 119.600 0.156 0.000 2.238 228 M HA 0.328 4.801 4.480 -0.011 0.000 0.347 228 M C 1.675 178.017 176.300 0.069 0.000 1.173 228 M CA 0.245 55.604 55.300 0.099 0.000 1.147 228 M CB 0.283 32.937 32.600 0.090 0.000 1.547 228 M HN 0.327 nan 8.290 nan 0.000 0.455 229 A N 2.638 125.492 122.820 0.057 0.000 1.972 229 A HA -0.098 4.215 4.320 -0.011 0.000 0.219 229 A C 1.608 179.217 177.584 0.043 0.000 1.169 229 A CA 2.083 54.147 52.037 0.045 0.000 0.635 229 A CB -0.794 18.228 19.000 0.038 0.000 0.810 229 A HN 0.877 nan 8.150 nan 0.000 0.446 230 T N -2.493 112.090 114.554 0.048 0.000 3.223 230 T HA 0.611 4.955 4.350 -0.011 0.000 0.259 230 T C 0.517 175.250 174.700 0.056 0.000 1.015 230 T CA 0.238 62.367 62.100 0.048 0.000 0.908 230 T CB -0.447 68.449 68.868 0.046 0.000 1.054 230 T HN 0.600 nan 8.240 nan 0.000 0.567 231 A N 1.377 124.232 122.820 0.059 0.000 2.498 231 A HA 0.314 4.628 4.320 -0.011 0.000 0.239 231 A C 0.362 177.986 177.584 0.067 0.000 1.068 231 A CA -0.310 51.767 52.037 0.068 0.000 0.766 231 A CB 0.035 19.074 19.000 0.064 0.000 1.003 231 A HN 0.459 nan 8.150 nan 0.000 0.497 232 D N 1.589 122.037 120.400 0.080 0.000 2.443 232 D HA 0.245 4.879 4.640 -0.011 0.000 0.221 232 D C 1.118 177.473 176.300 0.091 0.000 1.097 232 D CA -0.286 53.761 54.000 0.078 0.000 0.865 232 D CB 0.464 41.312 40.800 0.081 0.000 1.034 232 D HN 0.551 nan 8.370 nan 0.000 0.511 233 R N 2.129 122.675 120.500 0.076 0.000 2.193 233 R HA -0.132 4.202 4.340 -0.011 0.000 0.229 233 R C 1.268 177.625 176.300 0.094 0.000 1.110 233 R CA 1.011 57.160 56.100 0.082 0.000 0.988 233 R CB 0.187 30.518 30.300 0.053 0.000 0.871 233 R HN 0.398 nan 8.270 nan 0.000 0.458 234 D N 0.743 121.193 120.400 0.083 0.000 2.103 234 D HA -0.088 4.546 4.640 -0.011 0.000 0.199 234 D C 1.699 178.062 176.300 0.106 0.000 0.978 234 D CA 1.054 55.103 54.000 0.082 0.000 0.829 234 D CB 0.075 40.913 40.800 0.064 0.000 0.981 234 D HN 0.106 nan 8.370 nan 0.000 0.464 235 I N 0.067 120.703 120.570 0.110 0.000 2.226 235 I HA -0.218 3.946 4.170 -0.011 0.000 0.245 235 I C 2.370 178.591 176.117 0.174 0.000 1.100 235 I CA 0.621 61.996 61.300 0.124 0.000 1.374 235 I CB -0.153 37.916 38.000 0.115 0.000 1.057 235 I HN 0.116 nan 8.210 nan 0.000 0.413 236 L N 0.352 121.700 121.223 0.207 0.000 2.056 236 L HA -0.185 4.149 4.340 -0.011 0.000 0.207 236 L C 2.812 179.920 176.870 0.397 0.000 1.078 236 L CA 1.305 56.342 54.840 0.327 0.000 0.749 236 L CB -0.638 41.605 42.059 0.307 0.000 0.901 236 L HN 0.231 nan 8.230 nan 0.000 0.433 237 A N -0.049 122.930 122.820 0.264 0.000 1.898 237 A HA -0.174 4.140 4.320 -0.011 0.000 0.216 237 A C 2.360 180.089 177.584 0.242 0.000 1.181 237 A CA 1.305 53.480 52.037 0.230 0.000 0.620 237 A CB -0.404 18.667 19.000 0.118 0.000 0.819 237 A HN 0.310 nan 8.150 nan 0.000 0.442 238 R N -1.270 119.346 120.500 0.192 0.000 2.189 238 R HA 0.013 4.346 4.340 -0.011 0.000 0.218 238 R C 1.906 178.322 176.300 0.192 0.000 1.074 238 R CA 0.906 57.106 56.100 0.166 0.000 0.991 238 R CB -0.313 30.058 30.300 0.119 0.000 0.883 238 R HN 0.474 nan 8.270 nan 0.000 0.457 239 L N 0.170 121.524 121.223 0.219 0.000 2.109 239 L HA -0.116 4.218 4.340 -0.011 0.000 0.207 239 L C 2.050 179.068 176.870 0.246 0.000 1.086 239 L CA 1.824 56.768 54.840 0.174 0.000 0.760 239 L CB -0.549 41.552 42.059 0.070 0.000 0.910 239 L HN 0.183 nan 8.230 nan 0.000 0.437 240 H N 0.269 119.552 119.070 0.354 0.000 2.321 240 H HA -0.147 4.403 4.556 -0.010 0.000 0.300 240 H C 2.217 177.671 175.328 0.210 0.000 1.087 240 H CA 2.261 58.517 56.048 0.347 0.000 1.319 240 H CB 0.077 29.975 29.762 0.227 0.000 1.379 240 H HN 0.412 nan 8.280 nan 0.000 0.501 241 K N 1.196 121.773 120.400 0.295 0.000 2.057 241 K HA 0.000 4.314 4.320 -0.011 0.000 0.207 241 K C 2.403 179.106 176.600 0.171 0.000 1.049 241 K CA 1.380 57.778 56.287 0.185 0.000 0.931 241 K CB -1.074 31.510 32.500 0.140 0.000 0.714 241 K HN 0.410 nan 8.250 nan 0.000 0.440 242 A N 0.583 123.526 122.820 0.204 0.000 1.877 242 A HA 0.010 4.324 4.320 -0.011 0.000 0.216 242 A C 2.598 180.340 177.584 0.264 0.000 1.186 242 A CA 1.811 53.998 52.037 0.250 0.000 0.620 242 A CB -0.524 18.604 19.000 0.213 0.000 0.822 242 A HN 0.325 nan 8.150 nan 0.000 0.443 243 V N 0.679 120.747 119.914 0.257 0.000 2.343 243 V HA -0.241 3.873 4.120 -0.011 0.000 0.247 243 V C 3.020 179.312 176.094 0.330 0.000 1.051 243 V CA 2.477 64.956 62.300 0.299 0.000 1.036 243 V CB -1.380 30.611 31.823 0.280 0.000 0.654 243 V HN 0.866 nan 8.190 nan 0.000 0.451 244 T N -3.058 111.646 114.554 0.250 0.000 2.812 244 T HA -0.133 4.210 4.350 -0.011 0.000 0.264 244 T C 1.961 176.709 174.700 0.080 0.000 1.042 244 T CA 1.634 63.845 62.100 0.184 0.000 1.140 244 T CB -0.390 68.551 68.868 0.122 0.000 0.870 244 T HN 0.369 nan 8.240 nan 0.000 0.445 245 S N 0.680 116.369 115.700 -0.018 0.000 2.428 245 S HA -0.020 4.443 4.470 -0.011 0.000 0.230 245 S C 0.940 175.244 174.600 -0.492 0.000 1.014 245 S CA 0.551 58.585 58.200 -0.278 0.000 0.957 245 S CB -0.268 62.693 63.200 -0.399 0.000 0.784 245 S HN 0.676 nan 8.310 nan 0.000 0.499 246 H N -0.944 118.185 119.070 0.099 0.000 2.562 246 H HA 0.230 4.780 4.556 -0.010 0.000 0.249 246 H C 0.367 175.775 175.328 0.133 0.000 1.195 246 H CA -0.489 55.604 56.048 0.075 0.000 0.938 246 H CB -0.290 29.495 29.762 0.039 0.000 1.891 246 H HN 0.342 nan 8.280 nan 0.000 0.595 247 Y N 1.493 121.874 120.300 0.136 0.000 2.114 247 Y HA -0.293 4.251 4.550 -0.010 0.000 0.282 247 Y C 2.313 178.386 175.900 0.288 0.000 1.165 247 Y CA 2.033 60.263 58.100 0.216 0.000 1.148 247 Y CB -0.004 38.583 38.460 0.211 0.000 0.972 247 Y HN 0.423 nan 8.280 nan 0.000 0.504 248 H N -1.454 117.761 119.070 0.241 0.000 2.290 248 H HA -0.186 4.363 4.556 -0.011 0.000 0.298 248 H C 2.303 177.653 175.328 0.036 0.000 1.087 248 H CA 0.657 56.791 56.048 0.144 0.000 1.291 248 H CB -0.251 29.593 29.762 0.136 0.000 1.369 248 H HN 0.475 nan 8.280 nan 0.000 0.492 249 A N 1.117 124.046 122.820 0.181 0.000 1.898 249 A HA -0.118 4.195 4.320 -0.011 0.000 0.216 249 A C 2.454 180.006 177.584 -0.053 0.000 1.181 249 A CA 1.188 53.256 52.037 0.050 0.000 0.620 249 A CB -0.631 18.396 19.000 0.045 0.000 0.819 249 A HN 0.290 nan 8.150 nan 0.000 0.442 250 I N -0.566 119.974 120.570 -0.050 0.000 2.252 250 I HA -0.203 3.961 4.170 -0.011 0.000 0.245 250 I C 2.512 178.488 176.117 -0.234 0.000 1.102 250 I CA 1.660 62.847 61.300 -0.188 0.000 1.385 250 I CB -0.623 37.328 38.000 -0.081 0.000 1.064 250 I HN 0.238 nan 8.210 nan 0.000 0.414 251 T N 0.130 114.616 114.554 -0.114 0.000 2.788 251 T HA -0.184 4.160 4.350 -0.011 0.000 0.268 251 T C 1.892 176.580 174.700 -0.020 0.000 1.044 251 T CA 1.127 63.223 62.100 -0.007 0.000 1.139 251 T CB -0.130 68.667 68.868 -0.118 0.000 0.867 251 T HN 0.290 nan 8.240 nan 0.000 0.454 252 Q N 0.808 120.568 119.800 -0.068 0.000 2.230 252 Q HA -0.000 4.333 4.340 -0.011 0.000 0.202 252 Q C 2.224 178.115 176.000 -0.181 0.000 0.963 252 Q CA 0.958 56.709 55.803 -0.085 0.000 0.866 252 Q CB -0.181 28.519 28.738 -0.063 0.000 0.931 252 Q HN 0.665 nan 8.270 nan 0.000 0.452 253 E N -0.269 119.766 120.200 -0.275 0.000 2.072 253 E HA -0.121 4.223 4.350 -0.011 0.000 0.191 253 E C 1.817 178.182 176.600 -0.391 0.000 0.985 253 E CA 0.646 56.781 56.400 -0.442 0.000 0.801 253 E CB -0.153 29.271 29.700 -0.460 0.000 0.750 253 E HN 0.326 nan 8.360 nan 0.000 0.452 254 F N 1.565 121.356 119.950 -0.266 0.000 2.075 254 F HA -0.186 4.334 4.527 -0.011 0.000 0.297 254 F C 2.623 178.169 175.800 -0.424 0.000 1.113 254 F CA 0.572 58.298 58.000 -0.455 0.000 1.218 254 F CB 0.025 38.427 39.000 -0.997 0.000 0.984 254 F HN -0.066 nan 8.300 nan 0.000 0.472 255 E N 0.546 120.682 120.200 -0.107 0.000 2.070 255 E HA -0.240 4.103 4.350 -0.011 0.000 0.197 255 E C 1.669 178.271 176.600 0.003 0.000 1.004 255 E CA 1.545 57.947 56.400 0.004 0.000 0.805 255 E CB -0.848 28.865 29.700 0.022 0.000 0.744 255 E HN 0.591 nan 8.360 nan 0.000 0.451 256 N N -0.558 118.080 118.700 -0.103 0.000 2.270 256 N HA -0.052 4.682 4.740 -0.011 0.000 0.181 256 N C 1.770 177.240 175.510 -0.066 0.000 1.016 256 N CA 0.477 53.444 53.050 -0.139 0.000 0.870 256 N CB -0.136 38.180 38.487 -0.286 0.000 0.979 256 N HN 0.091 nan 8.380 nan 0.000 0.431 257 F N 0.535 120.484 119.950 -0.000 0.000 2.367 257 F HA -0.037 4.483 4.527 -0.012 0.000 0.298 257 F C 1.098 176.939 175.800 0.069 0.000 1.094 257 F CA -0.003 58.013 58.000 0.027 0.000 1.409 257 F CB 0.243 39.265 39.000 0.037 0.000 1.064 257 F HN -0.061 nan 8.300 nan 0.000 0.528 258 D N 0.693 121.260 120.400 0.279 0.000 2.688 258 D HA -0.019 4.615 4.640 -0.011 0.000 0.228 258 D C 1.486 177.892 176.300 0.177 0.000 1.116 258 D CA 0.248 54.404 54.000 0.260 0.000 1.023 258 D CB -0.006 41.020 40.800 0.376 0.000 1.100 258 D HN 0.195 nan 8.370 nan 0.000 0.487 259 T N -0.623 114.020 114.554 0.149 0.000 2.881 259 T HA -0.171 4.173 4.350 -0.011 0.000 0.270 259 T C 1.598 176.350 174.700 0.086 0.000 1.068 259 T CA 0.652 62.813 62.100 0.102 0.000 1.131 259 T CB -0.074 68.848 68.868 0.090 0.000 0.871 259 T HN 0.179 nan 8.240 nan 0.000 0.479 260 M N 0.271 119.926 119.600 0.092 0.000 2.502 260 M HA 0.305 4.779 4.480 -0.011 0.000 0.243 260 M C 0.358 176.703 176.300 0.074 0.000 1.130 260 M CA 0.373 55.716 55.300 0.071 0.000 1.055 260 M CB -0.591 32.047 32.600 0.063 0.000 1.457 260 M HN 0.163 nan 8.290 nan 0.000 0.488 261 K N 0.955 121.417 120.400 0.103 0.000 3.150 261 K HA -0.130 4.184 4.320 -0.011 0.000 0.267 261 K C 0.657 177.300 176.600 0.071 0.000 1.028 261 K CA 1.133 57.484 56.287 0.106 0.000 0.753 261 K CB -2.796 29.753 32.500 0.081 0.000 1.288 261 K HN 0.619 nan 8.250 nan 0.000 0.473 262 T N -2.920 111.676 114.554 0.069 0.000 3.105 262 T HA 0.107 4.450 4.350 -0.011 0.000 0.253 262 T C 0.516 175.189 174.700 -0.045 0.000 1.047 262 T CA -0.004 62.106 62.100 0.018 0.000 0.944 262 T CB 0.125 69.008 68.868 0.025 0.000 1.016 262 T HN 0.266 nan 8.240 nan 0.000 0.544 263 N N 1.638 120.300 118.700 -0.062 0.000 2.776 263 N HA -0.128 4.606 4.740 -0.011 0.000 0.249 263 N C -0.168 175.012 175.510 -0.551 0.000 1.111 263 N CA 1.563 54.354 53.050 -0.431 0.000 0.711 263 N CB -1.872 36.361 38.487 -0.423 0.000 1.065 263 N HN 0.945 nan 8.380 nan 0.000 0.556 264 T N -2.517 112.031 114.554 -0.010 0.000 2.843 264 T HA 0.821 5.164 4.350 -0.011 0.000 0.302 264 T C 0.052 174.965 174.700 0.356 0.000 1.232 264 T CA -0.925 61.255 62.100 0.133 0.000 1.009 264 T CB 2.715 71.612 68.868 0.048 0.000 1.254 264 T HN 0.289 nan 8.240 nan 0.000 0.504 265 I N -1.372 119.390 120.570 0.321 0.000 3.174 265 I HA 0.830 4.993 4.170 -0.011 0.000 0.313 265 I C -0.015 176.216 176.117 0.189 0.000 1.155 265 I CA -1.278 60.185 61.300 0.271 0.000 0.977 265 I CB 2.209 40.420 38.000 0.351 0.000 1.248 265 I HN 0.886 nan 8.210 nan 0.000 0.453 266 S N 1.694 117.446 115.700 0.086 0.000 2.614 266 S HA 0.345 4.809 4.470 -0.011 0.000 0.265 266 S C 0.961 175.597 174.600 0.059 0.000 1.303 266 S CA -0.307 57.921 58.200 0.046 0.000 1.000 266 S CB 1.518 64.687 63.200 -0.052 0.000 0.935 266 S HN 0.924 nan 8.310 nan 0.000 0.551 267 R N 0.522 120.993 120.500 -0.049 0.000 2.081 267 R HA -0.116 4.218 4.340 -0.011 0.000 0.235 267 R C 1.665 177.863 176.300 -0.171 0.000 1.131 267 R CA 1.940 57.849 56.100 -0.319 0.000 0.960 267 R CB -0.448 29.407 30.300 -0.741 0.000 0.856 267 R HN 0.805 nan 8.270 nan 0.000 0.436 268 E N 0.378 120.444 120.200 -0.224 0.000 2.150 268 E HA -0.154 4.190 4.350 -0.011 0.000 0.193 268 E C 1.746 178.160 176.600 -0.310 0.000 0.985 268 E CA 1.392 57.618 56.400 -0.291 0.000 0.814 268 E CB 0.010 29.561 29.700 -0.248 0.000 0.752 268 E HN 0.481 nan 8.360 nan 0.000 0.466 269 E N -0.399 119.608 120.200 -0.321 0.000 2.072 269 E HA -0.142 4.202 4.350 -0.011 0.000 0.191 269 E C 1.647 178.086 176.600 -0.268 0.000 0.985 269 E CA 0.713 56.761 56.400 -0.585 0.000 0.801 269 E CB -0.184 28.959 29.700 -0.929 0.000 0.750 269 E HN 0.215 nan 8.360 nan 0.000 0.452 270 F N 1.857 121.727 119.950 -0.135 0.000 2.134 270 F HA -0.122 4.399 4.527 -0.011 0.000 0.299 270 F C 2.291 178.087 175.800 -0.007 0.000 1.097 270 F CA 1.455 59.483 58.000 0.048 0.000 1.264 270 F CB -0.068 39.105 39.000 0.289 0.000 1.001 270 F HN -0.224 nan 8.300 nan 0.000 0.479 271 R N 0.234 120.559 120.500 -0.290 0.000 2.096 271 R HA -0.126 4.208 4.340 -0.011 0.000 0.235 271 R C 2.357 178.385 176.300 -0.454 0.000 1.127 271 R CA 1.217 56.935 56.100 -0.636 0.000 0.968 271 R CB -0.576 29.033 30.300 -1.152 0.000 0.861 271 R HN 0.362 nan 8.270 nan 0.000 0.440 272 A N 0.897 123.513 122.820 -0.340 0.000 1.933 272 A HA -0.145 4.169 4.320 -0.011 0.000 0.218 272 A C 2.099 179.574 177.584 -0.182 0.000 1.175 272 A CA 1.357 53.259 52.037 -0.226 0.000 0.628 272 A CB -0.438 18.464 19.000 -0.163 0.000 0.814 272 A HN 0.353 nan 8.150 nan 0.000 0.444 273 I N -0.803 119.648 120.570 -0.197 0.000 2.252 273 I HA -0.295 3.869 4.170 -0.011 0.000 0.245 273 I C 2.464 178.427 176.117 -0.258 0.000 1.102 273 I CA 1.006 62.184 61.300 -0.202 0.000 1.385 273 I CB -0.460 37.399 38.000 -0.236 0.000 1.064 273 I HN 0.370 nan 8.210 nan 0.000 0.414 274 C N 0.749 119.816 119.300 -0.389 0.000 2.413 274 C HA -0.161 4.293 4.460 -0.011 0.000 0.277 274 C C 2.513 177.392 174.990 -0.186 0.000 1.265 274 C CA 1.158 59.990 59.018 -0.310 0.000 1.752 274 C CB -1.721 25.796 27.740 -0.372 0.000 1.998 274 C HN 0.543 nan 8.230 nan 0.000 0.489 275 N N 0.401 118.982 118.700 -0.198 0.000 2.061 275 N HA -0.232 4.501 4.740 -0.011 0.000 0.193 275 N C 1.921 177.365 175.510 -0.111 0.000 1.030 275 N CA 1.672 54.635 53.050 -0.144 0.000 0.856 275 N CB -0.236 38.158 38.487 -0.154 0.000 1.023 275 N HN 0.674 nan 8.380 nan 0.000 0.424 276 R N 0.378 120.807 120.500 -0.120 0.000 2.173 276 R HA 0.159 4.493 4.340 -0.011 0.000 0.208 276 R C 1.614 177.848 176.300 -0.110 0.000 1.035 276 R CA 0.516 56.552 56.100 -0.108 0.000 1.004 276 R CB 0.233 30.465 30.300 -0.114 0.000 0.917 276 R HN 0.020 nan 8.270 nan 0.000 0.462 277 R N 0.427 120.860 120.500 -0.111 0.000 2.173 277 R HA 0.169 4.503 4.340 -0.011 0.000 0.208 277 R C 1.633 177.922 176.300 -0.019 0.000 1.035 277 R CA 0.712 56.763 56.100 -0.082 0.000 1.004 277 R CB 0.168 30.430 30.300 -0.064 0.000 0.917 277 R HN 0.202 nan 8.270 nan 0.000 0.462 278 V N -0.111 119.787 119.914 -0.027 0.000 3.264 278 V HA 0.121 4.235 4.120 -0.011 0.000 0.217 278 V C 0.288 176.383 176.094 0.002 0.000 1.236 278 V CA 0.473 62.779 62.300 0.010 0.000 1.287 278 V CB 0.350 32.185 31.823 0.021 0.000 1.241 278 V HN 0.301 nan 8.190 nan 0.000 0.518 279 Q N -1.078 118.711 119.800 -0.018 0.000 2.900 279 Q HA 0.359 4.693 4.340 -0.011 0.000 0.297 279 Q C -1.813 174.166 176.000 -0.034 0.000 0.889 279 Q CA -0.788 55.005 55.803 -0.017 0.000 0.777 279 Q CB 1.305 30.048 28.738 0.007 0.000 1.518 279 Q HN 0.257 nan 8.270 nan 0.000 0.430 280 I N 2.431 122.979 120.570 -0.036 0.000 2.329 280 I HA 0.169 4.332 4.170 -0.011 0.000 0.295 280 I C -0.153 175.949 176.117 -0.025 0.000 1.109 280 I CA -0.350 60.919 61.300 -0.052 0.000 1.297 280 I CB 0.108 38.075 38.000 -0.053 0.000 1.433 280 I HN 0.364 nan 8.210 nan 0.000 0.509 281 L N 6.088 127.302 121.223 -0.015 0.000 2.417 281 L HA 0.214 4.548 4.340 -0.011 0.000 0.268 281 L C 1.122 178.012 176.870 0.033 0.000 1.158 281 L CA -0.379 54.486 54.840 0.042 0.000 0.819 281 L CB 0.699 42.837 42.059 0.131 0.000 1.112 281 L HN 0.598 nan 8.230 nan 0.000 0.458 282 T N -2.599 111.987 114.554 0.053 0.000 2.788 282 T HA 0.058 4.401 4.350 -0.011 0.000 0.287 282 T C 0.753 175.502 174.700 0.081 0.000 1.007 282 T CA -0.785 61.341 62.100 0.043 0.000 1.005 282 T CB 0.912 69.805 68.868 0.041 0.000 1.012 282 T HN 0.510 nan 8.240 nan 0.000 0.530 283 D N 0.164 120.600 120.400 0.060 0.000 2.123 283 D HA -0.109 4.525 4.640 -0.011 0.000 0.196 283 D C 1.908 178.285 176.300 0.129 0.000 0.992 283 D CA 1.502 55.557 54.000 0.092 0.000 0.833 283 D CB -0.287 40.542 40.800 0.048 0.000 0.954 283 D HN 0.819 nan 8.370 nan 0.000 0.455 284 E N 1.081 121.336 120.200 0.091 0.000 2.051 284 E HA -0.176 4.168 4.350 -0.011 0.000 0.192 284 E C 1.998 178.659 176.600 0.101 0.000 0.991 284 E CA 1.347 57.798 56.400 0.084 0.000 0.799 284 E CB -0.202 29.535 29.700 0.061 0.000 0.748 284 E HN 0.310 nan 8.360 nan 0.000 0.449 285 Q N -1.040 118.826 119.800 0.110 0.000 2.084 285 Q HA -0.143 4.191 4.340 -0.011 0.000 0.202 285 Q C 2.049 178.143 176.000 0.156 0.000 0.978 285 Q CA 1.481 57.354 55.803 0.118 0.000 0.844 285 Q CB -0.313 28.491 28.738 0.110 0.000 0.898 285 Q HN 0.339 nan 8.270 nan 0.000 0.426 286 F N 1.957 121.942 119.950 0.059 0.000 2.146 286 F HA -0.166 4.356 4.527 -0.008 0.000 0.298 286 F C 1.493 177.382 175.800 0.148 0.000 1.096 286 F CA 1.305 59.354 58.000 0.082 0.000 1.275 286 F CB -0.050 38.958 39.000 0.012 0.000 1.008 286 F HN -0.010 nan 8.300 nan 0.000 0.480 287 D N 0.113 120.554 120.400 0.068 0.000 2.123 287 D HA -0.152 4.481 4.640 -0.011 0.000 0.196 287 D C 2.351 178.673 176.300 0.037 0.000 0.992 287 D CA 1.028 55.045 54.000 0.029 0.000 0.833 287 D CB -0.245 40.605 40.800 0.085 0.000 0.954 287 D HN 0.218 nan 8.370 nan 0.000 0.455 288 R N 0.153 120.684 120.500 0.051 0.000 2.092 288 R HA -0.041 4.292 4.340 -0.011 0.000 0.231 288 R C 2.299 178.638 176.300 0.065 0.000 1.119 288 R CA 0.203 56.343 56.100 0.066 0.000 0.970 288 R CB -0.960 29.384 30.300 0.072 0.000 0.864 288 R HN 0.243 nan 8.270 nan 0.000 0.440 289 L N 0.316 121.563 121.223 0.040 0.000 2.056 289 L HA -0.094 4.240 4.340 -0.011 0.000 0.207 289 L C 2.069 178.981 176.870 0.070 0.000 1.078 289 L CA 1.583 56.468 54.840 0.074 0.000 0.749 289 L CB -0.669 41.446 42.059 0.093 0.000 0.901 289 L HN 0.282 nan 8.230 nan 0.000 0.433 290 W N 0.642 121.760 121.300 -0.304 0.000 2.350 290 W HA -0.249 4.407 4.660 -0.007 0.000 0.289 290 W C 1.917 178.378 176.519 -0.096 0.000 1.215 290 W CA 1.693 58.873 57.345 -0.274 0.000 1.236 290 W CB -0.247 28.936 29.460 -0.462 0.000 1.130 290 W HN 0.401 nan 8.180 nan 0.000 0.541 291 N N -0.005 118.718 118.700 0.039 0.000 2.364 291 N HA -0.173 4.561 4.740 -0.011 0.000 0.183 291 N C 1.153 176.675 175.510 0.020 0.000 1.022 291 N CA 1.080 54.136 53.050 0.009 0.000 0.883 291 N CB -0.094 38.435 38.487 0.070 0.000 0.965 291 N HN 0.088 nan 8.380 nan 0.000 0.438 292 E N -0.230 119.998 120.200 0.046 0.000 2.472 292 E HA 0.078 4.421 4.350 -0.011 0.000 0.196 292 E C 0.246 176.884 176.600 0.062 0.000 1.033 292 E CA 0.280 56.755 56.400 0.125 0.000 0.886 292 E CB 0.301 30.088 29.700 0.145 0.000 0.944 292 E HN 0.334 nan 8.360 nan 0.000 0.492 293 M N 1.850 121.369 119.600 -0.134 0.000 2.291 293 M HA 0.248 4.721 4.480 -0.011 0.000 0.324 293 M C -2.167 173.945 176.300 -0.314 0.000 1.148 293 M CA -2.507 52.645 55.300 -0.247 0.000 1.104 293 M CB -0.055 32.164 32.600 -0.635 0.000 1.483 293 M HN -0.276 nan 8.290 nan 0.000 0.467 294 P HA 0.320 nan 4.420 nan 0.000 0.274 294 P C -0.987 176.128 177.300 -0.309 0.000 1.470 294 P CA -0.168 62.815 63.100 -0.194 0.000 1.001 294 P CB 0.182 31.831 31.700 -0.085 0.000 1.332 295 V N 4.767 124.477 119.914 -0.340 0.000 2.547 295 V HA 0.310 4.423 4.120 -0.011 0.000 0.299 295 V C 1.037 177.051 176.094 -0.132 0.000 1.040 295 V CA -0.741 61.376 62.300 -0.306 0.000 0.913 295 V CB 1.758 33.329 31.823 -0.421 0.000 0.992 295 V HN 0.558 nan 8.190 nan 0.000 0.449 296 N N 2.798 121.462 118.700 -0.059 0.000 2.476 296 N HA 0.483 5.217 4.740 -0.011 0.000 0.287 296 N C 1.093 176.605 175.510 0.004 0.000 1.262 296 N CA -0.173 52.860 53.050 -0.030 0.000 0.980 296 N CB 1.519 39.992 38.487 -0.023 0.000 1.163 296 N HN 0.588 nan 8.380 nan 0.000 0.592 297 A N -0.989 121.833 122.820 0.003 0.000 2.125 297 A HA -0.078 4.236 4.320 -0.011 0.000 0.219 297 A C 2.029 179.633 177.584 0.033 0.000 1.156 297 A CA 1.881 53.926 52.037 0.014 0.000 0.671 297 A CB -1.085 17.918 19.000 0.005 0.000 0.794 297 A HN 0.828 nan 8.150 nan 0.000 0.459 298 K N -1.216 119.209 120.400 0.043 0.000 2.387 298 K HA 0.435 4.748 4.320 -0.011 0.000 0.198 298 K C 1.299 177.953 176.600 0.091 0.000 1.022 298 K CA 0.989 57.309 56.287 0.055 0.000 1.128 298 K CB -1.079 31.448 32.500 0.045 0.000 0.853 298 K HN 1.836 nan 8.250 nan 0.000 0.523 299 G N 0.976 109.853 108.800 0.128 0.000 2.160 299 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.244 299 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.244 299 G C 0.058 175.161 174.900 0.339 0.000 1.022 299 G CA 0.327 45.571 45.100 0.240 0.000 0.741 299 G HN 0.605 nan 8.290 nan 0.000 0.508 300 R N -1.211 119.433 120.500 0.240 0.000 2.732 300 R HA 0.684 5.018 4.340 -0.011 0.000 0.278 300 R C -0.028 176.386 176.300 0.191 0.000 0.976 300 R CA -1.111 55.139 56.100 0.250 0.000 0.963 300 R CB 1.494 31.877 30.300 0.138 0.000 1.150 300 R HN 0.191 nan 8.270 nan 0.000 0.478 301 L N 2.009 123.364 121.223 0.221 0.000 2.360 301 L HA 0.153 4.486 4.340 -0.011 0.000 0.276 301 L C -0.448 176.371 176.870 -0.084 0.000 1.121 301 L CA 0.388 55.200 54.840 -0.047 0.000 0.845 301 L CB 0.510 42.498 42.059 -0.117 0.000 1.143 301 L HN 0.403 nan 8.230 nan 0.000 0.452 302 K N 6.135 126.435 120.400 -0.167 0.000 2.150 302 K HA 0.055 4.369 4.320 -0.011 0.000 0.261 302 K C 0.231 176.706 176.600 -0.209 0.000 1.127 302 K CA -0.101 56.070 56.287 -0.192 0.000 0.989 302 K CB -0.017 32.389 32.500 -0.156 0.000 1.475 302 K HN 0.722 nan 8.250 nan 0.000 0.391 303 Y N 0.799 120.912 120.300 -0.311 0.000 2.333 303 Y HA -0.031 4.513 4.550 -0.010 0.000 0.290 303 Y C -1.255 174.502 175.900 -0.239 0.000 1.144 303 Y CA 0.025 57.816 58.100 -0.515 0.000 1.228 303 Y CB -1.364 36.333 38.460 -1.273 0.000 0.985 303 Y HN 0.361 nan 8.280 nan 0.000 0.542 304 P HA -0.071 nan 4.420 nan 0.000 0.217 304 P C 0.635 177.944 177.300 0.015 0.000 1.150 304 P CA 2.130 65.189 63.100 -0.069 0.000 0.832 304 P CB 0.083 31.675 31.700 -0.179 0.000 0.787 305 D N -1.397 118.987 120.400 -0.025 0.000 2.117 305 D HA -0.161 4.473 4.640 -0.011 0.000 0.198 305 D C 1.607 177.958 176.300 0.085 0.000 0.982 305 D CA 0.876 54.882 54.000 0.010 0.000 0.828 305 D CB -1.099 39.686 40.800 -0.025 0.000 0.967 305 D HN 0.123 nan 8.370 nan 0.000 0.464 306 F N 1.211 121.150 119.950 -0.020 0.000 2.102 306 F HA -0.134 4.387 4.527 -0.009 0.000 0.298 306 F C 1.869 177.817 175.800 0.245 0.000 1.105 306 F CA 1.274 59.334 58.000 0.100 0.000 1.239 306 F CB -0.299 38.664 39.000 -0.061 0.000 0.991 306 F HN -0.101 nan 8.300 nan 0.000 0.474 307 L N 0.221 121.576 121.223 0.221 0.000 2.042 307 L HA -0.234 4.100 4.340 -0.011 0.000 0.210 307 L C 3.033 180.016 176.870 0.187 0.000 1.076 307 L CA 1.510 56.489 54.840 0.232 0.000 0.749 307 L CB -1.497 40.763 42.059 0.334 0.000 0.893 307 L HN 0.420 nan 8.230 nan 0.000 0.432 308 S N 0.170 115.947 115.700 0.128 0.000 2.356 308 S HA -0.266 4.197 4.470 -0.011 0.000 0.223 308 S C 2.238 176.836 174.600 -0.002 0.000 1.032 308 S CA 1.851 60.097 58.200 0.075 0.000 1.005 308 S CB -0.498 62.727 63.200 0.043 0.000 0.867 308 S HN 0.304 nan 8.310 nan 0.000 0.449 309 R N -0.650 119.805 120.500 -0.076 0.000 2.066 309 R HA 0.001 4.334 4.340 -0.011 0.000 0.232 309 R C 1.203 177.273 176.300 -0.383 0.000 1.131 309 R CA 1.511 57.474 56.100 -0.230 0.000 0.955 309 R CB -0.351 29.758 30.300 -0.319 0.000 0.851 309 R HN 0.473 nan 8.270 nan 0.000 0.432 310 F N 0.835 120.543 119.950 -0.404 0.000 2.811 310 F HA 0.101 4.622 4.527 -0.009 0.000 0.301 310 F C 1.078 176.810 175.800 -0.114 0.000 1.151 310 F CA 0.103 57.758 58.000 -0.576 0.000 1.412 310 F CB 0.287 38.750 39.000 -0.895 0.000 1.113 310 F HN 0.058 nan 8.300 nan 0.000 0.579 311 S N 0.000 115.777 115.700 0.129 0.000 2.498 311 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 311 S CA 0.000 58.304 58.200 0.174 0.000 1.107 311 S CB 0.000 63.335 63.200 0.224 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517