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 2pjw_1_H DATA FIRST_RESID 288 DATA SEQUENCE KEAIVFSQKT TIDQLHNSLN AASKTGNSNE VLQDPHIGDX YGSVTPLRPQ DATA SEQUENCE VTRXLGKYAK EKEDXLSLRQ VLANAERSYN QLXDRAAN 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 288 K HA 0.000 nan 4.320 nan 0.000 0.191 288 K C 0.000 176.651 176.600 0.085 0.000 0.988 288 K CA 0.000 56.323 56.287 0.061 0.000 0.838 288 K CB 0.000 32.528 32.500 0.046 0.000 1.064 289 E N 1.076 121.361 120.200 0.141 0.000 2.150 289 E HA -0.092 4.263 4.350 0.009 0.000 0.193 289 E C 1.723 178.502 176.600 0.299 0.000 0.985 289 E CA 1.235 57.776 56.400 0.233 0.000 0.814 289 E CB 0.016 29.943 29.700 0.379 0.000 0.752 289 E HN 0.418 nan 8.360 nan 0.000 0.466 290 A N 1.695 124.656 122.820 0.235 0.000 2.019 290 A HA -0.138 4.187 4.320 0.009 0.000 0.219 290 A C 2.264 179.923 177.584 0.126 0.000 1.164 290 A CA 0.811 52.972 52.037 0.207 0.000 0.644 290 A CB -0.703 18.365 19.000 0.113 0.000 0.805 290 A HN 0.169 nan 8.150 nan 0.000 0.449 291 I N -0.566 120.047 120.570 0.072 0.000 2.315 291 I HA -0.235 3.941 4.170 0.009 0.000 0.251 291 I C 2.080 178.193 176.117 -0.008 0.000 1.125 291 I CA 1.218 62.534 61.300 0.026 0.000 1.392 291 I CB -0.349 37.657 38.000 0.011 0.000 1.065 291 I HN 0.180 nan 8.210 nan 0.000 0.424 292 V N -0.261 119.624 119.914 -0.049 0.000 2.575 292 V HA -0.091 4.034 4.120 0.009 0.000 0.242 292 V C 1.991 177.975 176.094 -0.183 0.000 1.045 292 V CA 1.119 63.319 62.300 -0.167 0.000 1.065 292 V CB -0.480 31.160 31.823 -0.306 0.000 0.717 292 V HN 0.195 nan 8.190 nan 0.000 0.467 293 F N 1.709 121.641 119.950 -0.031 0.000 2.408 293 F HA -0.158 4.370 4.527 0.003 0.000 0.300 293 F C 2.634 178.417 175.800 -0.028 0.000 1.090 293 F CA 1.245 59.221 58.000 -0.039 0.000 1.427 293 F CB -0.464 38.507 39.000 -0.049 0.000 1.070 293 F HN 0.269 nan 8.300 nan 0.000 0.549 294 S N -0.544 115.232 115.700 0.127 0.000 2.345 294 S HA -0.200 4.275 4.470 0.009 0.000 0.220 294 S C 1.734 176.359 174.600 0.041 0.000 1.031 294 S CA 0.683 58.928 58.200 0.075 0.000 0.996 294 S CB -0.582 62.649 63.200 0.051 0.000 0.882 294 S HN 0.266 nan 8.310 nan 0.000 0.445 295 Q N 1.649 121.454 119.800 0.009 0.000 2.576 295 Q HA 0.045 4.391 4.340 0.009 0.000 0.218 295 Q C 1.697 177.692 176.000 -0.008 0.000 0.983 295 Q CA 0.741 56.538 55.803 -0.010 0.000 0.920 295 Q CB -0.666 28.047 28.738 -0.042 0.000 0.973 295 Q HN 0.773 nan 8.270 nan 0.000 0.528 296 K N 0.356 120.765 120.400 0.014 0.000 2.127 296 K HA -0.180 4.146 4.320 0.009 0.000 0.208 296 K C 1.359 177.969 176.600 0.016 0.000 1.047 296 K CA 1.810 58.110 56.287 0.022 0.000 0.927 296 K CB 0.205 32.745 32.500 0.066 0.000 0.716 296 K HN 0.185 nan 8.250 nan 0.000 0.450 297 T N -0.504 114.063 114.554 0.023 0.000 2.976 297 T HA -0.029 4.327 4.350 0.009 0.000 0.257 297 T C 1.742 176.458 174.700 0.026 0.000 1.051 297 T CA 1.279 63.395 62.100 0.026 0.000 1.141 297 T CB -0.186 68.700 68.868 0.031 0.000 0.881 297 T HN 0.272 nan 8.240 nan 0.000 0.461 298 T N 2.731 117.296 114.554 0.018 0.000 2.720 298 T HA -0.028 4.328 4.350 0.009 0.000 0.268 298 T C 1.944 176.650 174.700 0.010 0.000 1.037 298 T CA 0.995 63.101 62.100 0.011 0.000 1.144 298 T CB -0.470 68.397 68.868 -0.003 0.000 0.864 298 T HN 0.312 nan 8.240 nan 0.000 0.444 299 I N 1.149 121.720 120.570 0.001 0.000 2.099 299 I HA -0.219 3.956 4.170 0.009 0.000 0.239 299 I C 2.551 178.695 176.117 0.045 0.000 1.066 299 I CA 1.436 62.738 61.300 0.003 0.000 1.324 299 I CB -0.483 37.500 38.000 -0.029 0.000 1.037 299 I HN 0.193 nan 8.210 nan 0.000 0.401 300 D N 0.560 120.983 120.400 0.038 0.000 2.127 300 D HA -0.232 4.414 4.640 0.009 0.000 0.190 300 D C 2.231 178.594 176.300 0.105 0.000 1.000 300 D CA 1.603 55.646 54.000 0.072 0.000 0.839 300 D CB -0.357 40.472 40.800 0.049 0.000 0.955 300 D HN 0.450 nan 8.370 nan 0.000 0.446 301 Q N -0.081 119.759 119.800 0.067 0.000 1.998 301 Q HA -0.210 4.135 4.340 0.009 0.000 0.209 301 Q C 2.375 178.406 176.000 0.052 0.000 1.002 301 Q CA 1.110 56.949 55.803 0.060 0.000 0.858 301 Q CB -0.417 28.353 28.738 0.054 0.000 0.932 301 Q HN 0.208 nan 8.270 nan 0.000 0.416 302 L N 0.388 121.634 121.223 0.039 0.000 2.043 302 L HA -0.241 4.105 4.340 0.009 0.000 0.212 302 L C 2.303 179.215 176.870 0.070 0.000 1.075 302 L CA 2.283 57.142 54.840 0.032 0.000 0.752 302 L CB -0.825 41.257 42.059 0.038 0.000 0.891 302 L HN 0.285 nan 8.230 nan 0.000 0.432 303 H N 0.195 119.271 119.070 0.011 0.000 2.254 303 H HA -0.180 4.381 4.556 0.009 0.000 0.294 303 H C 2.099 177.435 175.328 0.014 0.000 1.071 303 H CA 2.444 58.500 56.048 0.014 0.000 1.228 303 H CB -0.359 29.409 29.762 0.009 0.000 1.358 303 H HN 0.411 nan 8.280 nan 0.000 0.495 304 N N 0.133 118.805 118.700 -0.047 0.000 2.049 304 N HA -0.239 4.507 4.740 0.009 0.000 0.198 304 N C 2.198 177.648 175.510 -0.100 0.000 1.030 304 N CA 2.120 55.111 53.050 -0.098 0.000 0.870 304 N CB -0.799 37.697 38.487 0.015 0.000 1.045 304 N HN 0.611 nan 8.380 nan 0.000 0.434 305 S N 1.330 117.004 115.700 -0.044 0.000 2.368 305 S HA -0.036 4.440 4.470 0.009 0.000 0.225 305 S C 2.235 176.801 174.600 -0.057 0.000 1.030 305 S CA 0.639 58.821 58.200 -0.031 0.000 0.999 305 S CB -0.794 62.408 63.200 0.003 0.000 0.844 305 S HN 0.238 nan 8.310 nan 0.000 0.459 306 L N 1.613 122.793 121.223 -0.072 0.000 2.083 306 L HA -0.115 4.231 4.340 0.009 0.000 0.209 306 L C 2.967 179.770 176.870 -0.112 0.000 1.083 306 L CA 1.394 56.190 54.840 -0.073 0.000 0.752 306 L CB -0.755 41.278 42.059 -0.043 0.000 0.899 306 L HN 0.405 nan 8.230 nan 0.000 0.433 307 N N 0.444 119.020 118.700 -0.207 0.000 2.084 307 N HA -0.177 4.569 4.740 0.009 0.000 0.190 307 N C 1.833 177.275 175.510 -0.113 0.000 1.030 307 N CA 1.648 54.569 53.050 -0.216 0.000 0.849 307 N CB -0.041 38.228 38.487 -0.363 0.000 1.012 307 N HN 0.298 nan 8.380 nan 0.000 0.423 308 A N 0.740 123.505 122.820 -0.092 0.000 1.917 308 A HA -0.129 4.196 4.320 0.009 0.000 0.219 308 A C 2.402 179.961 177.584 -0.042 0.000 1.182 308 A CA 2.383 54.389 52.037 -0.052 0.000 0.633 308 A CB -1.041 17.937 19.000 -0.036 0.000 0.819 308 A HN 0.445 nan 8.150 nan 0.000 0.448 309 A N 0.328 123.120 122.820 -0.045 0.000 1.845 309 A HA -0.090 4.235 4.320 0.009 0.000 0.215 309 A C 2.431 179.995 177.584 -0.033 0.000 1.195 309 A CA 2.439 54.455 52.037 -0.035 0.000 0.616 309 A CB -1.280 17.698 19.000 -0.037 0.000 0.832 309 A HN 1.225 nan 8.150 nan 0.000 0.443 310 S N -0.244 115.432 115.700 -0.039 0.000 2.512 310 S HA -0.149 4.327 4.470 0.009 0.000 0.253 310 S C 0.993 175.579 174.600 -0.023 0.000 0.984 310 S CA 1.648 59.830 58.200 -0.030 0.000 0.962 310 S CB -0.394 62.787 63.200 -0.031 0.000 0.747 310 S HN 0.589 nan 8.310 nan 0.000 0.525 311 K N 0.184 120.569 120.400 -0.025 0.000 2.726 311 K HA 0.286 4.611 4.320 0.009 0.000 0.209 311 K C -0.020 176.571 176.600 -0.015 0.000 1.082 311 K CA 0.121 56.397 56.287 -0.018 0.000 1.081 311 K CB 0.766 33.255 32.500 -0.018 0.000 0.830 311 K HN 0.309 nan 8.250 nan 0.000 0.470 312 T N -1.653 112.891 114.554 -0.016 0.000 3.151 312 T HA 0.067 4.423 4.350 0.009 0.000 0.257 312 T C 0.951 175.644 174.700 -0.013 0.000 0.872 312 T CA 0.238 62.330 62.100 -0.013 0.000 0.873 312 T CB 0.988 69.848 68.868 -0.014 0.000 1.272 312 T HN 0.337 nan 8.240 nan 0.000 0.543 313 G N 3.757 112.548 108.800 -0.015 0.000 2.225 313 G HA2 -0.324 3.642 3.960 0.009 0.000 0.267 313 G HA3 -0.324 3.642 3.960 0.009 0.000 0.267 313 G C 0.750 175.642 174.900 -0.014 0.000 1.024 313 G CA 0.695 45.786 45.100 -0.014 0.000 0.784 313 G HN 0.650 nan 8.290 nan 0.000 0.507 314 N N -0.142 118.549 118.700 -0.015 0.000 2.467 314 N HA 0.002 4.747 4.740 0.009 0.000 0.184 314 N C 1.656 177.155 175.510 -0.017 0.000 1.106 314 N CA 1.278 54.319 53.050 -0.014 0.000 0.892 314 N CB -0.277 38.202 38.487 -0.013 0.000 0.969 314 N HN 0.501 nan 8.380 nan 0.000 0.454 315 S N 1.423 117.111 115.700 -0.021 0.000 4.006 315 S HA -0.447 4.028 4.470 0.009 0.000 0.537 315 S C 1.321 175.904 174.600 -0.028 0.000 0.960 315 S CA 2.295 60.479 58.200 -0.026 0.000 3.417 315 S CB -1.621 61.565 63.200 -0.023 0.000 2.317 315 S HN 0.687 nan 8.310 nan 0.000 0.469 316 N N 1.375 120.060 118.700 -0.024 0.000 2.103 316 N HA -0.239 4.506 4.740 0.009 0.000 0.200 316 N C 1.475 176.972 175.510 -0.023 0.000 1.016 316 N CA 2.635 55.670 53.050 -0.024 0.000 0.890 316 N CB -0.519 37.957 38.487 -0.018 0.000 1.075 316 N HN 0.692 nan 8.380 nan 0.000 0.506 317 E N -0.766 119.423 120.200 -0.017 0.000 2.063 317 E HA -0.268 4.088 4.350 0.009 0.000 0.221 317 E C 1.997 178.587 176.600 -0.016 0.000 1.052 317 E CA 2.232 58.624 56.400 -0.013 0.000 0.891 317 E CB -0.571 29.123 29.700 -0.009 0.000 0.792 317 E HN 0.220 nan 8.360 nan 0.000 0.482 318 V N 1.400 121.302 119.914 -0.020 0.000 2.287 318 V HA -0.268 3.857 4.120 0.009 0.000 0.248 318 V C 2.488 178.555 176.094 -0.045 0.000 1.053 318 V CA 1.645 63.929 62.300 -0.026 0.000 1.027 318 V CB -0.568 31.236 31.823 -0.031 0.000 0.646 318 V HN 0.273 nan 8.190 nan 0.000 0.447 319 L N -0.709 120.482 121.223 -0.054 0.000 2.089 319 L HA -0.219 4.126 4.340 0.009 0.000 0.213 319 L C 2.255 179.084 176.870 -0.068 0.000 1.079 319 L CA 1.318 56.112 54.840 -0.076 0.000 0.758 319 L CB -0.361 41.659 42.059 -0.065 0.000 0.891 319 L HN 0.450 nan 8.230 nan 0.000 0.433 320 Q N -0.783 118.992 119.800 -0.042 0.000 2.997 320 Q HA 0.067 4.413 4.340 0.009 0.000 0.214 320 Q C 0.015 176.006 176.000 -0.015 0.000 1.153 320 Q CA -0.307 55.479 55.803 -0.028 0.000 0.478 320 Q CB -0.341 28.387 28.738 -0.017 0.000 5.352 320 Q HN 0.133 nan 8.270 nan 0.000 0.337 321 D N 0.484 120.886 120.400 0.002 0.000 6.013 321 D HA -0.111 4.534 4.640 0.009 0.000 0.242 321 D C -1.807 174.515 176.300 0.037 0.000 1.609 321 D CA 0.307 54.322 54.000 0.025 0.000 1.473 321 D CB 0.025 40.844 40.800 0.033 0.000 0.711 321 D HN 0.262 nan 8.370 nan 0.000 0.388 322 P HA -0.204 nan 4.420 nan 0.000 0.218 322 P C 1.354 178.713 177.300 0.099 0.000 1.149 322 P CA 1.394 64.529 63.100 0.059 0.000 0.817 322 P CB 0.064 31.796 31.700 0.053 0.000 0.785 323 H N 0.625 119.702 119.070 0.011 0.000 2.293 323 H HA -0.083 4.478 4.556 0.008 0.000 0.300 323 H C 1.981 177.326 175.328 0.028 0.000 1.082 323 H CA 1.412 57.471 56.048 0.018 0.000 1.308 323 H CB -0.787 28.983 29.762 0.013 0.000 1.375 323 H HN -0.126 nan 8.280 nan 0.000 0.495 324 I N 0.415 120.961 120.570 -0.041 0.000 2.208 324 I HA -0.169 4.006 4.170 0.009 0.000 0.245 324 I C 2.726 178.819 176.117 -0.040 0.000 1.097 324 I CA 1.509 62.755 61.300 -0.090 0.000 1.363 324 I CB -1.732 36.243 38.000 -0.042 0.000 1.051 324 I HN 0.486 nan 8.210 nan 0.000 0.413 325 G N 0.531 109.323 108.800 -0.014 0.000 2.446 325 G HA2 -0.182 3.784 3.960 0.009 0.000 0.217 325 G HA3 -0.182 3.784 3.960 0.009 0.000 0.217 325 G C 0.805 175.742 174.900 0.062 0.000 1.168 325 G CA 0.397 45.507 45.100 0.016 0.000 0.771 325 G HN 0.315 nan 8.290 nan 0.000 0.551 329 G N 0.293 109.173 108.800 0.134 0.000 2.586 329 G HA2 -0.087 3.879 3.960 0.009 0.000 0.215 329 G HA3 -0.087 3.879 3.960 0.009 0.000 0.215 329 G C 1.295 176.186 174.900 -0.015 0.000 1.128 329 G CA 1.491 46.627 45.100 0.058 0.000 0.774 329 G HN 0.575 nan 8.290 nan 0.000 0.543 330 S N -1.694 113.982 115.700 -0.039 0.000 2.593 330 S HA 0.190 4.666 4.470 0.009 0.000 0.235 330 S C 1.858 176.407 174.600 -0.085 0.000 1.059 330 S CA 0.599 58.770 58.200 -0.048 0.000 0.953 330 S CB 0.518 63.703 63.200 -0.024 0.000 0.897 330 S HN 0.011 nan 8.310 nan 0.000 0.507 331 V N 2.605 122.446 119.914 -0.123 0.000 2.374 331 V HA -0.066 4.059 4.120 0.009 0.000 0.241 331 V C 2.712 178.677 176.094 -0.216 0.000 1.034 331 V CA 2.185 64.395 62.300 -0.149 0.000 1.037 331 V CB -1.365 30.378 31.823 -0.133 0.000 0.682 331 V HN 0.536 nan 8.190 nan 0.000 0.463 332 T N 1.628 115.959 114.554 -0.372 0.000 2.649 332 T HA -0.170 4.185 4.350 0.009 0.000 0.268 332 T C -0.046 174.517 174.700 -0.229 0.000 1.036 332 T CA 2.253 64.095 62.100 -0.431 0.000 1.157 332 T CB -1.578 66.859 68.868 -0.718 0.000 0.861 332 T HN 0.515 nan 8.240 nan 0.000 0.445 333 P HA 0.101 nan 4.420 nan 0.000 0.233 333 P C 0.969 178.214 177.300 -0.092 0.000 1.167 333 P CA 0.555 63.593 63.100 -0.104 0.000 0.770 333 P CB -0.127 31.527 31.700 -0.077 0.000 0.837 334 L N -0.606 120.553 121.223 -0.107 0.000 2.554 334 L HA 0.089 4.434 4.340 0.009 0.000 0.226 334 L C 2.531 179.342 176.870 -0.098 0.000 1.137 334 L CA 0.826 55.606 54.840 -0.101 0.000 0.863 334 L CB -1.493 40.497 42.059 -0.114 0.000 0.985 334 L HN -0.158 nan 8.230 nan 0.000 0.451 335 R N 0.867 121.308 120.500 -0.097 0.000 2.112 335 R HA -0.169 4.176 4.340 0.009 0.000 0.242 335 R C -0.503 175.759 176.300 -0.064 0.000 1.137 335 R CA 1.950 58.002 56.100 -0.081 0.000 0.944 335 R CB -1.760 28.495 30.300 -0.076 0.000 0.857 335 R HN 0.206 nan 8.270 nan 0.000 0.435 336 P HA -0.121 nan 4.420 nan 0.000 0.211 336 P C 1.154 178.429 177.300 -0.041 0.000 1.179 336 P CA 1.341 64.416 63.100 -0.041 0.000 0.910 336 P CB -0.114 31.565 31.700 -0.035 0.000 0.785 337 Q N -0.547 119.224 119.800 -0.048 0.000 2.062 337 Q HA -0.182 4.163 4.340 0.009 0.000 0.209 337 Q C 2.080 178.044 176.000 -0.060 0.000 0.996 337 Q CA 1.864 57.638 55.803 -0.048 0.000 0.859 337 Q CB -0.940 27.761 28.738 -0.061 0.000 0.920 337 Q HN -0.005 nan 8.270 nan 0.000 0.415 338 V N 0.189 120.049 119.914 -0.090 0.000 2.392 338 V HA -0.301 3.825 4.120 0.009 0.000 0.249 338 V C 2.175 178.234 176.094 -0.058 0.000 1.059 338 V CA 2.208 64.444 62.300 -0.107 0.000 1.051 338 V CB -0.818 30.932 31.823 -0.122 0.000 0.658 338 V HN 0.490 nan 8.190 nan 0.000 0.455 339 T N -0.911 113.617 114.554 -0.043 0.000 2.777 339 T HA -0.128 4.227 4.350 0.009 0.000 0.266 339 T C 1.277 175.973 174.700 -0.006 0.000 1.040 339 T CA 0.895 62.981 62.100 -0.024 0.000 1.141 339 T CB -0.132 68.721 68.868 -0.024 0.000 0.868 339 T HN 0.444 nan 8.240 nan 0.000 0.444 343 G N 0.996 109.829 108.800 0.054 0.000 2.476 343 G HA2 -0.316 3.650 3.960 0.009 0.000 0.218 343 G HA3 -0.316 3.650 3.960 0.009 0.000 0.218 343 G C 1.240 176.146 174.900 0.009 0.000 1.164 343 G CA 1.572 46.688 45.100 0.026 0.000 0.768 343 G HN 0.286 nan 8.290 nan 0.000 0.560 344 K N -0.369 120.021 120.400 -0.016 0.000 1.971 344 K HA -0.195 4.131 4.320 0.009 0.000 0.221 344 K C 2.258 178.750 176.600 -0.180 0.000 1.050 344 K CA 1.797 57.995 56.287 -0.148 0.000 0.967 344 K CB -0.537 31.799 32.500 -0.273 0.000 0.733 344 K HN 0.367 nan 8.250 nan 0.000 0.445 345 Y N 0.527 120.845 120.300 0.030 0.000 2.384 345 Y HA -0.194 4.359 4.550 0.005 0.000 0.289 345 Y C 2.290 178.204 175.900 0.022 0.000 1.152 345 Y CA 0.957 59.077 58.100 0.034 0.000 1.258 345 Y CB -0.424 38.070 38.460 0.057 0.000 0.979 345 Y HN 0.317 nan 8.280 nan 0.000 0.549 346 A N 0.174 123.070 122.820 0.127 0.000 1.855 346 A HA -0.164 4.162 4.320 0.009 0.000 0.215 346 A C 2.330 179.936 177.584 0.038 0.000 1.191 346 A CA 1.456 53.538 52.037 0.075 0.000 0.613 346 A CB -0.385 18.646 19.000 0.052 0.000 0.829 346 A HN 0.144 nan 8.150 nan 0.000 0.442 347 K N -0.020 120.385 120.400 0.008 0.000 1.969 347 K HA -0.156 4.170 4.320 0.009 0.000 0.216 347 K C 1.930 178.522 176.600 -0.013 0.000 1.048 347 K CA 1.779 58.059 56.287 -0.011 0.000 0.948 347 K CB -0.713 31.766 32.500 -0.034 0.000 0.726 347 K HN 0.669 nan 8.250 nan 0.000 0.442 348 E N 0.677 120.855 120.200 -0.037 0.000 2.113 348 E HA -0.282 4.073 4.350 0.009 0.000 0.210 348 E C 2.157 178.763 176.600 0.010 0.000 1.040 348 E CA 1.588 57.970 56.400 -0.030 0.000 0.847 348 E CB -0.213 29.447 29.700 -0.067 0.000 0.755 348 E HN 0.285 nan 8.360 nan 0.000 0.459 349 K N 0.842 121.266 120.400 0.040 0.000 2.103 349 K HA -0.260 4.065 4.320 0.009 0.000 0.207 349 K C 2.200 178.815 176.600 0.026 0.000 1.048 349 K CA 1.705 58.019 56.287 0.046 0.000 0.930 349 K CB -0.011 32.528 32.500 0.064 0.000 0.716 349 K HN -0.045 nan 8.250 nan 0.000 0.444 350 E N 1.573 121.784 120.200 0.019 0.000 2.051 350 E HA -0.141 4.214 4.350 0.009 0.000 0.192 350 E C 0.080 176.684 176.600 0.006 0.000 0.991 350 E CA 1.480 57.887 56.400 0.012 0.000 0.799 350 E CB -0.260 29.445 29.700 0.008 0.000 0.748 350 E HN 0.272 nan 8.360 nan 0.000 0.449 354 S N 0.701 116.403 115.700 0.003 0.000 2.357 354 S HA -0.017 4.459 4.470 0.009 0.000 0.221 354 S C 1.681 176.281 174.600 0.000 0.000 1.031 354 S CA 1.086 59.288 58.200 0.002 0.000 0.982 354 S CB -0.018 63.182 63.200 0.001 0.000 0.853 354 S HN 0.246 nan 8.310 nan 0.000 0.458 355 L N 1.444 122.667 121.223 -0.001 0.000 1.994 355 L HA -0.129 4.216 4.340 0.009 0.000 0.208 355 L C 2.803 179.672 176.870 -0.003 0.000 1.071 355 L CA 1.521 56.359 54.840 -0.003 0.000 0.745 355 L CB -0.346 41.710 42.059 -0.005 0.000 0.892 355 L HN 0.290 nan 8.230 nan 0.000 0.431 356 R N -0.438 120.062 120.500 -0.001 0.000 2.105 356 R HA -0.283 4.062 4.340 0.009 0.000 0.239 356 R C 2.275 178.576 176.300 0.001 0.000 1.135 356 R CA 1.982 58.082 56.100 -0.001 0.000 0.967 356 R CB -0.149 30.152 30.300 0.002 0.000 0.861 356 R HN 0.331 nan 8.270 nan 0.000 0.442 357 Q N 0.232 120.034 119.800 0.002 0.000 2.084 357 Q HA -0.117 4.228 4.340 0.009 0.000 0.202 357 Q C 1.906 177.908 176.000 0.004 0.000 0.978 357 Q CA 2.159 57.965 55.803 0.004 0.000 0.844 357 Q CB -0.270 28.471 28.738 0.004 0.000 0.898 357 Q HN 0.251 nan 8.270 nan 0.000 0.426 358 V N 0.642 120.557 119.914 0.002 0.000 2.295 358 V HA -0.258 3.867 4.120 0.009 0.000 0.246 358 V C 2.380 178.474 176.094 0.001 0.000 1.049 358 V CA 1.909 64.210 62.300 0.002 0.000 1.024 358 V CB -0.728 31.094 31.823 -0.001 0.000 0.648 358 V HN 0.463 nan 8.190 nan 0.000 0.447 359 L N -0.088 121.133 121.223 -0.003 0.000 2.012 359 L HA -0.207 4.138 4.340 0.009 0.000 0.210 359 L C 2.649 179.519 176.870 -0.000 0.000 1.073 359 L CA 1.809 56.644 54.840 -0.008 0.000 0.748 359 L CB -0.593 41.458 42.059 -0.013 0.000 0.891 359 L HN 0.381 nan 8.230 nan 0.000 0.431 360 A N 0.336 123.158 122.820 0.004 0.000 1.903 360 A HA -0.285 4.041 4.320 0.009 0.000 0.219 360 A C 1.947 179.541 177.584 0.017 0.000 1.191 360 A CA 2.272 54.315 52.037 0.010 0.000 0.638 360 A CB -0.768 18.237 19.000 0.009 0.000 0.823 360 A HN 0.610 nan 8.150 nan 0.000 0.451 361 N N 0.272 118.981 118.700 0.016 0.000 2.080 361 N HA -0.096 4.650 4.740 0.009 0.000 0.189 361 N C 2.043 177.571 175.510 0.031 0.000 1.036 361 N CA 1.570 54.633 53.050 0.021 0.000 0.846 361 N CB -0.764 37.732 38.487 0.016 0.000 1.015 361 N HN 0.465 nan 8.380 nan 0.000 0.423 362 A N 1.874 124.709 122.820 0.026 0.000 1.892 362 A HA -0.224 4.102 4.320 0.009 0.000 0.218 362 A C 2.134 179.759 177.584 0.070 0.000 1.188 362 A CA 1.621 53.680 52.037 0.037 0.000 0.631 362 A CB -0.702 18.305 19.000 0.012 0.000 0.822 362 A HN 0.357 nan 8.150 nan 0.000 0.447 363 E N -0.890 119.341 120.200 0.051 0.000 2.033 363 E HA -0.264 4.092 4.350 0.009 0.000 0.199 363 E C 2.372 179.056 176.600 0.141 0.000 1.011 363 E CA 1.494 57.947 56.400 0.088 0.000 0.815 363 E CB -0.229 29.501 29.700 0.049 0.000 0.755 363 E HN 0.552 nan 8.360 nan 0.000 0.451 364 R N 0.328 120.878 120.500 0.082 0.000 2.112 364 R HA -0.182 4.164 4.340 0.009 0.000 0.242 364 R C 2.634 178.974 176.300 0.067 0.000 1.137 364 R CA 1.958 58.096 56.100 0.064 0.000 0.944 364 R CB -0.238 30.086 30.300 0.039 0.000 0.857 364 R HN 0.066 nan 8.270 nan 0.000 0.435 365 S N -0.153 115.590 115.700 0.072 0.000 2.353 365 S HA -0.236 4.240 4.470 0.009 0.000 0.222 365 S C 1.551 176.203 174.600 0.087 0.000 1.035 365 S CA 1.604 59.843 58.200 0.064 0.000 1.025 365 S CB -0.651 62.587 63.200 0.064 0.000 0.902 365 S HN 0.415 nan 8.310 nan 0.000 0.440 366 Y N 3.751 124.051 120.300 -0.000 0.000 2.014 366 Y HA -0.297 4.259 4.550 0.010 0.000 0.272 366 Y C 2.108 178.008 175.900 -0.000 0.000 1.164 366 Y CA 2.014 60.114 58.100 -0.000 0.000 1.114 366 Y CB -0.879 37.581 38.460 -0.000 0.000 0.961 366 Y HN 0.187 nan 8.280 nan 0.000 0.489 367 N N 0.170 118.872 118.700 0.003 0.000 2.061 367 N HA -0.214 4.531 4.740 0.009 0.000 0.193 367 N C 1.734 177.168 175.510 -0.128 0.000 1.030 367 N CA 1.693 54.675 53.050 -0.113 0.000 0.856 367 N CB -0.563 37.943 38.487 0.031 0.000 1.023 367 N HN 0.497 nan 8.380 nan 0.000 0.424 368 Q N 0.791 120.555 119.800 -0.060 0.000 2.002 368 Q HA -0.067 4.278 4.340 0.009 0.000 0.204 368 Q C 1.255 177.203 176.000 -0.086 0.000 0.988 368 Q CA 0.371 56.142 55.803 -0.054 0.000 0.843 368 Q CB -1.033 27.692 28.738 -0.022 0.000 0.908 368 Q HN 0.363 nan 8.270 nan 0.000 0.420 372 R N 1.660 122.124 120.500 -0.060 0.000 2.395 372 R HA 0.292 4.638 4.340 0.009 0.000 0.203 372 R C 1.196 177.469 176.300 -0.046 0.000 1.076 372 R CA 1.307 57.380 56.100 -0.045 0.000 1.059 372 R CB -0.254 30.023 30.300 -0.040 0.000 0.860 372 R HN 0.128 nan 8.270 nan 0.000 0.476 373 A N 0.554 123.339 122.820 -0.058 0.000 2.197 373 A HA 0.433 4.758 4.320 0.009 0.000 0.210 373 A C 2.121 179.681 177.584 -0.040 0.000 1.180 373 A CA 0.372 52.378 52.037 -0.051 0.000 0.846 373 A CB 0.132 19.090 19.000 -0.070 0.000 0.884 373 A HN 0.396 nan 8.150 nan 0.000 0.487 374 A N 0.489 123.285 122.820 -0.040 0.000 1.825 374 A HA 0.016 4.341 4.320 0.009 0.000 0.214 374 A C 1.196 178.767 177.584 -0.022 0.000 1.206 374 A CA 1.139 53.159 52.037 -0.029 0.000 0.609 374 A CB -0.280 18.703 19.000 -0.029 0.000 0.851 374 A HN 0.493 nan 8.150 nan 0.000 0.445 375 N N 0.000 118.687 118.700 -0.021 0.000 1.763 375 N HA 0.000 4.745 4.740 0.009 0.000 0.220 375 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 375 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 375 N HN 0.000 nan 8.380 nan 0.000 0.667