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 3c0c_1_A DATA FIRST_RESID 305 DATA SEQUENCE PLDQPSCKAL YDFEPENDGE LGFREGDLIT LTNQIDENWY EGXLHGQSGF DATA SEQUENCE FPLSYVQVLV PLPQ 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 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P C 0.000 177.293 177.300 -0.011 0.000 1.155 305 P CA 0.000 63.094 63.100 -0.011 0.000 0.800 305 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 306 L N 1.639 122.854 121.223 -0.013 0.000 2.417 306 L HA 0.314 4.653 4.340 -0.002 0.000 0.268 306 L C 0.876 177.736 176.870 -0.015 0.000 1.158 306 L CA -0.122 54.709 54.840 -0.014 0.000 0.819 306 L CB 0.565 42.615 42.059 -0.016 0.000 1.112 306 L HN 0.566 nan 8.230 nan 0.000 0.458 307 D N 0.153 120.545 120.400 -0.013 0.000 2.388 307 D HA -0.008 4.631 4.640 -0.002 0.000 0.221 307 D C 0.356 176.646 176.300 -0.015 0.000 1.133 307 D CA -0.425 53.567 54.000 -0.013 0.000 0.831 307 D CB 0.103 40.898 40.800 -0.009 0.000 0.962 307 D HN 0.339 nan 8.370 nan 0.000 0.502 308 Q N 1.914 121.703 119.800 -0.018 0.000 2.286 308 Q HA 0.245 4.584 4.340 -0.002 0.000 0.267 308 Q C -2.475 173.506 176.000 -0.032 0.000 1.028 308 Q CA -1.627 54.164 55.803 -0.021 0.000 0.901 308 Q CB 0.845 29.570 28.738 -0.021 0.000 1.183 308 Q HN -0.067 nan 8.270 nan 0.000 0.392 309 P HA 0.014 nan 4.420 nan 0.000 0.264 309 P C -1.403 175.852 177.300 -0.076 0.000 1.183 309 P CA 0.450 63.518 63.100 -0.054 0.000 0.763 309 P CB 0.667 32.336 31.700 -0.051 0.000 0.807 310 S N 1.615 117.254 115.700 -0.100 0.000 2.567 310 S HA 0.741 5.209 4.470 -0.002 0.000 0.270 310 S C -0.815 173.702 174.600 -0.138 0.000 1.152 310 S CA -0.773 57.359 58.200 -0.114 0.000 0.835 310 S CB 0.602 63.748 63.200 -0.089 0.000 1.115 310 S HN 0.716 nan 8.310 nan 0.000 0.459 311 C N 0.038 119.240 119.300 -0.162 0.000 3.291 311 C HA 0.895 5.354 4.460 -0.002 0.000 0.316 311 C C -1.098 173.774 174.990 -0.196 0.000 1.391 311 C CA -0.806 58.118 59.018 -0.158 0.000 1.394 311 C CB 0.935 28.584 27.740 -0.151 0.000 1.744 311 C HN 1.243 nan 8.230 nan 0.000 0.461 312 K N 1.061 121.356 120.400 -0.176 0.000 2.292 312 K HA 0.688 5.007 4.320 -0.002 0.000 0.257 312 K C -0.084 176.374 176.600 -0.237 0.000 0.940 312 K CA -0.196 55.972 56.287 -0.197 0.000 0.811 312 K CB 1.819 34.240 32.500 -0.131 0.000 1.120 312 K HN 1.143 nan 8.250 nan 0.000 0.428 313 A N 4.753 127.387 122.820 -0.309 0.000 2.492 313 A HA 0.158 4.477 4.320 -0.002 0.000 0.254 313 A C 0.807 178.303 177.584 -0.147 0.000 1.091 313 A CA -0.088 51.795 52.037 -0.256 0.000 0.768 313 A CB -0.014 18.862 19.000 -0.206 0.000 1.028 313 A HN 0.925 nan 8.150 nan 0.000 0.498 314 L N 1.363 122.440 121.223 -0.242 0.000 2.307 314 L HA 0.104 4.443 4.340 -0.002 0.000 0.211 314 L C -0.325 176.123 176.870 -0.703 0.000 1.099 314 L CA 0.706 55.183 54.840 -0.606 0.000 0.816 314 L CB -0.300 41.126 42.059 -1.056 0.000 0.952 314 L HN 0.783 nan 8.230 nan 0.000 0.455 315 Y N -2.194 118.223 120.300 0.196 0.000 2.588 315 Y HA 0.345 4.895 4.550 -0.000 0.000 0.343 315 Y C -0.434 175.687 175.900 0.367 0.000 1.065 315 Y CA -2.161 56.053 58.100 0.190 0.000 1.038 315 Y CB 0.385 38.857 38.460 0.019 0.000 1.297 315 Y HN -0.213 nan 8.280 nan 0.000 0.467 316 D N 1.280 121.928 120.400 0.414 0.000 2.423 316 D HA 0.130 4.769 4.640 -0.002 0.000 0.238 316 D C -1.145 175.352 176.300 0.328 0.000 1.142 316 D CA 0.787 54.965 54.000 0.297 0.000 0.884 316 D CB 0.473 41.379 40.800 0.177 0.000 1.199 316 D HN 0.390 nan 8.370 nan 0.000 0.438 317 F N 1.211 120.987 119.950 -0.291 0.000 2.562 317 F HA 0.278 4.804 4.527 -0.003 0.000 0.319 317 F C -0.840 174.705 175.800 -0.424 0.000 1.154 317 F CA -0.903 56.784 58.000 -0.521 0.000 0.931 317 F CB 1.455 39.695 39.000 -1.266 0.000 1.198 317 F HN 0.032 nan 8.300 nan 0.000 0.444 318 E N 7.456 127.209 120.200 -0.745 0.000 2.156 318 E HA 0.386 4.735 4.350 -0.002 0.000 0.279 318 E C -2.468 173.574 176.600 -0.929 0.000 0.965 318 E CA -2.065 53.965 56.400 -0.617 0.000 0.789 318 E CB 0.994 30.512 29.700 -0.304 0.000 1.098 318 E HN 0.285 nan 8.360 nan 0.000 0.397 319 P HA 0.079 nan 4.420 nan 0.000 0.275 319 P C -0.151 176.982 177.300 -0.278 0.000 1.228 319 P CA -0.216 62.579 63.100 -0.509 0.000 0.786 319 P CB 1.146 32.715 31.700 -0.219 0.000 0.927 320 E N 1.216 121.320 120.200 -0.159 0.000 2.400 320 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 320 E C 0.455 177.034 176.600 -0.034 0.000 1.012 320 E CA 0.766 57.126 56.400 -0.067 0.000 0.875 320 E CB -0.076 29.627 29.700 0.004 0.000 0.859 320 E HN 0.679 nan 8.360 nan 0.000 0.498 321 N N -1.557 117.129 118.700 -0.024 0.000 3.020 321 N HA 0.087 4.826 4.740 -0.002 0.000 0.248 321 N C -0.290 175.209 175.510 -0.018 0.000 1.480 321 N CA -0.544 52.496 53.050 -0.017 0.000 0.874 321 N CB 0.417 38.903 38.487 -0.003 0.000 1.433 321 N HN -0.423 nan 8.380 nan 0.000 0.530 322 D N -0.814 119.572 120.400 -0.023 0.000 2.350 322 D HA 0.016 4.655 4.640 -0.002 0.000 0.216 322 D C 1.556 177.823 176.300 -0.054 0.000 0.968 322 D CA 1.321 55.302 54.000 -0.032 0.000 0.894 322 D CB -0.475 40.307 40.800 -0.030 0.000 0.909 322 D HN 0.760 nan 8.370 nan 0.000 0.520 323 G N 0.403 109.169 108.800 -0.058 0.000 2.484 323 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.218 323 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.218 323 G C 0.733 175.545 174.900 -0.147 0.000 1.130 323 G CA 0.058 45.067 45.100 -0.151 0.000 0.784 323 G HN 0.218 nan 8.290 nan 0.000 0.543 324 E N -0.482 119.746 120.200 0.045 0.000 2.277 324 E HA 0.427 4.776 4.350 -0.002 0.000 0.274 324 E C -1.233 175.498 176.600 0.219 0.000 1.022 324 E CA -0.803 55.741 56.400 0.240 0.000 0.853 324 E CB 2.298 32.185 29.700 0.312 0.000 1.086 324 E HN 0.062 nan 8.360 nan 0.000 0.397 325 L N 2.181 123.654 121.223 0.416 0.000 2.265 325 L HA 0.398 4.736 4.340 -0.002 0.000 0.289 325 L C 0.053 177.139 176.870 0.359 0.000 1.033 325 L CA 0.000 55.051 54.840 0.351 0.000 0.814 325 L CB 0.965 43.286 42.059 0.436 0.000 1.203 325 L HN 0.548 nan 8.230 nan 0.000 0.423 326 G N 4.117 112.988 108.800 0.118 0.000 2.503 326 G HA2 0.515 4.474 3.960 -0.002 0.000 0.257 326 G HA3 0.515 4.474 3.960 -0.002 0.000 0.257 326 G C -1.029 173.935 174.900 0.107 0.000 1.214 326 G CA -0.168 44.898 45.100 -0.058 0.000 0.839 326 G HN 0.742 nan 8.290 nan 0.000 0.559 327 F N -1.120 118.886 119.950 0.094 0.000 2.807 327 F HA 0.737 5.264 4.527 -0.001 0.000 0.316 327 F C -0.877 174.980 175.800 0.096 0.000 1.162 327 F CA -1.771 56.262 58.000 0.055 0.000 0.910 327 F CB 1.047 40.021 39.000 -0.043 0.000 1.314 327 F HN 0.368 nan 8.300 nan 0.000 0.454 328 R N 0.720 121.447 120.500 0.379 0.000 2.732 328 R HA 0.347 4.686 4.340 -0.002 0.000 0.278 328 R C -0.766 175.712 176.300 0.298 0.000 0.976 328 R CA -1.059 55.203 56.100 0.269 0.000 0.963 328 R CB 1.573 31.975 30.300 0.170 0.000 1.150 328 R HN 0.971 nan 8.270 nan 0.000 0.478 329 E N 0.363 120.705 120.200 0.236 0.000 2.608 329 E HA -0.001 4.348 4.350 -0.002 0.000 0.259 329 E C 0.493 177.140 176.600 0.078 0.000 0.951 329 E CA 1.472 57.964 56.400 0.153 0.000 0.945 329 E CB 0.122 29.891 29.700 0.116 0.000 0.916 329 E HN 0.760 nan 8.360 nan 0.000 0.477 330 G N 3.937 112.745 108.800 0.014 0.000 2.217 330 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.246 330 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.246 330 G C -0.178 174.699 174.900 -0.038 0.000 0.990 330 G CA 0.127 45.215 45.100 -0.019 0.000 0.627 330 G HN 0.672 nan 8.290 nan 0.000 0.522 331 D N 0.700 121.080 120.400 -0.034 0.000 2.443 331 D HA 0.392 5.031 4.640 -0.002 0.000 0.239 331 D C 0.519 176.714 176.300 -0.176 0.000 1.136 331 D CA 0.080 54.033 54.000 -0.079 0.000 0.879 331 D CB 0.809 41.570 40.800 -0.064 0.000 1.195 331 D HN 0.061 nan 8.370 nan 0.000 0.443 332 L N 3.315 124.449 121.223 -0.148 0.000 2.261 332 L HA 0.347 4.686 4.340 -0.002 0.000 0.289 332 L C 0.227 176.967 176.870 -0.216 0.000 1.059 332 L CA -0.157 54.585 54.840 -0.164 0.000 0.816 332 L CB 0.253 42.252 42.059 -0.101 0.000 1.191 332 L HN 0.229 nan 8.230 nan 0.000 0.431 333 I N 2.119 122.520 120.570 -0.282 0.000 2.392 333 I HA 0.279 4.448 4.170 -0.002 0.000 0.295 333 I C 0.484 176.490 176.117 -0.184 0.000 0.985 333 I CA -0.406 60.709 61.300 -0.309 0.000 1.221 333 I CB 1.623 39.288 38.000 -0.559 0.000 1.366 333 I HN 0.473 nan 8.210 nan 0.000 0.467 334 T N 7.099 121.582 114.554 -0.118 0.000 2.814 334 T HA 0.351 4.700 4.350 -0.002 0.000 0.297 334 T C 0.035 174.724 174.700 -0.019 0.000 0.956 334 T CA -0.265 61.798 62.100 -0.062 0.000 1.123 334 T CB 0.193 69.039 68.868 -0.036 0.000 0.902 334 T HN 0.262 nan 8.240 nan 0.000 0.528 335 L N 3.734 124.926 121.223 -0.050 0.000 2.305 335 L HA 0.337 4.676 4.340 -0.002 0.000 0.281 335 L C 1.675 178.538 176.870 -0.011 0.000 1.085 335 L CA -0.364 54.441 54.840 -0.059 0.000 0.813 335 L CB 1.247 43.178 42.059 -0.214 0.000 1.157 335 L HN 0.871 nan 8.230 nan 0.000 0.436 336 T N -1.472 113.107 114.554 0.041 0.000 2.964 336 T HA 0.198 4.546 4.350 -0.002 0.000 0.249 336 T C 0.390 175.133 174.700 0.071 0.000 1.000 336 T CA -0.212 61.922 62.100 0.056 0.000 0.992 336 T CB 0.248 69.164 68.868 0.079 0.000 1.087 336 T HN 0.474 nan 8.240 nan 0.000 0.489 337 N N 0.260 119.019 118.700 0.098 0.000 2.745 337 N HA 0.265 5.004 4.740 -0.002 0.000 0.256 337 N C -2.236 173.386 175.510 0.188 0.000 1.268 337 N CA -0.532 52.588 53.050 0.116 0.000 0.887 337 N CB 2.125 40.679 38.487 0.111 0.000 1.575 337 N HN 0.289 nan 8.380 nan 0.000 0.496 338 Q N 3.263 123.163 119.800 0.168 0.000 2.348 338 Q HA 0.397 4.736 4.340 -0.002 0.000 0.265 338 Q C 0.351 176.359 176.000 0.014 0.000 0.998 338 Q CA -0.682 55.213 55.803 0.153 0.000 0.831 338 Q CB 0.817 29.643 28.738 0.147 0.000 1.251 338 Q HN 0.649 nan 8.270 nan 0.000 0.456 339 I N 2.311 122.850 120.570 -0.051 0.000 2.193 339 I HA -0.079 4.090 4.170 -0.002 0.000 0.240 339 I C 0.805 176.868 176.117 -0.089 0.000 1.084 339 I CA 1.471 62.700 61.300 -0.117 0.000 1.365 339 I CB -0.827 37.011 38.000 -0.272 0.000 1.064 339 I HN 0.753 nan 8.210 nan 0.000 0.410 340 D N -1.354 119.002 120.400 -0.073 0.000 2.921 340 D HA 0.076 4.715 4.640 -0.002 0.000 0.329 340 D C 0.451 176.697 176.300 -0.090 0.000 1.293 340 D CA -0.408 53.560 54.000 -0.054 0.000 0.964 340 D CB 0.380 41.169 40.800 -0.019 0.000 1.435 340 D HN -0.219 nan 8.370 nan 0.000 0.548 341 E N -0.781 119.379 120.200 -0.068 0.000 2.333 341 E HA -0.020 4.329 4.350 -0.002 0.000 0.198 341 E C 0.572 177.071 176.600 -0.167 0.000 1.007 341 E CA 1.417 57.756 56.400 -0.102 0.000 0.845 341 E CB -0.338 29.325 29.700 -0.060 0.000 0.766 341 E HN 0.456 nan 8.360 nan 0.000 0.507 342 N N -2.100 116.510 118.700 -0.150 0.000 2.166 342 N HA 0.142 4.881 4.740 -0.002 0.000 0.213 342 N C -0.883 174.278 175.510 -0.580 0.000 1.222 342 N CA -0.247 52.619 53.050 -0.306 0.000 0.900 342 N CB 0.638 38.996 38.487 -0.214 0.000 1.055 342 N HN 0.017 nan 8.380 nan 0.000 0.515 343 W N 0.235 121.331 121.300 -0.340 0.000 2.839 343 W HA 0.474 5.132 4.660 -0.002 0.000 0.334 343 W C -1.067 175.173 176.519 -0.465 0.000 1.064 343 W CA -0.663 56.464 57.345 -0.364 0.000 1.236 343 W CB 0.770 30.055 29.460 -0.292 0.000 1.405 343 W HN -0.188 nan 8.180 nan 0.000 0.478 344 Y N 1.394 121.527 120.300 -0.280 0.000 2.567 344 Y HA 0.476 5.026 4.550 -0.000 0.000 0.333 344 Y C 0.415 176.080 175.900 -0.391 0.000 1.106 344 Y CA -1.590 56.242 58.100 -0.447 0.000 1.157 344 Y CB 1.564 39.537 38.460 -0.810 0.000 1.277 344 Y HN 0.307 nan 8.280 nan 0.000 0.490 345 E N 0.270 120.531 120.200 0.102 0.000 2.207 345 E HA 0.738 5.086 4.350 -0.002 0.000 0.270 345 E C -0.492 176.261 176.600 0.255 0.000 0.927 345 E CA -0.868 55.704 56.400 0.286 0.000 0.799 345 E CB 2.354 32.283 29.700 0.382 0.000 1.172 345 E HN 0.795 nan 8.360 nan 0.000 0.404 349 H N 3.904 122.982 119.070 0.013 0.000 2.741 349 H HA -0.096 4.458 4.556 -0.003 0.000 0.305 349 H C 1.289 176.627 175.328 0.015 0.000 1.169 349 H CA 1.410 57.466 56.048 0.014 0.000 1.144 349 H CB -1.191 28.582 29.762 0.018 0.000 1.397 349 H HN 1.526 nan 8.280 nan 0.000 0.409 350 G N -1.294 107.554 108.800 0.079 0.000 2.205 350 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.261 350 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.261 350 G C 0.281 175.210 174.900 0.048 0.000 0.980 350 G CA 0.539 45.673 45.100 0.056 0.000 0.632 350 G HN 0.453 nan 8.290 nan 0.000 0.533 351 Q N 0.491 120.324 119.800 0.056 0.000 2.227 351 Q HA 0.699 5.038 4.340 -0.002 0.000 0.245 351 Q C -0.073 175.954 176.000 0.045 0.000 0.926 351 Q CA 0.025 55.857 55.803 0.049 0.000 0.895 351 Q CB 1.685 30.462 28.738 0.064 0.000 1.230 351 Q HN 0.325 nan 8.270 nan 0.000 0.450 352 S N -0.576 115.145 115.700 0.034 0.000 2.566 352 S HA 0.960 5.429 4.470 -0.002 0.000 0.298 352 S C -0.247 174.361 174.600 0.013 0.000 1.083 352 S CA -0.412 57.812 58.200 0.039 0.000 0.978 352 S CB 2.077 65.285 63.200 0.013 0.000 1.073 352 S HN 0.808 nan 8.310 nan 0.000 0.491 353 G N 0.620 109.453 108.800 0.055 0.000 2.342 353 G HA2 0.509 4.468 3.960 -0.002 0.000 0.297 353 G HA3 0.509 4.468 3.960 -0.002 0.000 0.297 353 G C -2.127 172.873 174.900 0.167 0.000 1.313 353 G CA -0.757 44.301 45.100 -0.070 0.000 0.830 353 G HN 0.362 nan 8.290 nan 0.000 0.506 354 F N 0.281 120.416 119.950 0.308 0.000 2.399 354 F HA 0.888 5.414 4.527 -0.002 0.000 0.328 354 F C 0.370 176.513 175.800 0.571 0.000 1.084 354 F CA -1.340 56.831 58.000 0.285 0.000 1.053 354 F CB 1.394 40.477 39.000 0.138 0.000 1.209 354 F HN 0.548 nan 8.300 nan 0.000 0.502 355 F N -0.832 119.531 119.950 0.689 0.000 2.713 355 F HA 0.749 5.275 4.527 -0.001 0.000 0.311 355 F C -3.398 172.378 175.800 -0.039 0.000 1.141 355 F CA -3.142 55.045 58.000 0.312 0.000 0.939 355 F CB 0.885 40.060 39.000 0.293 0.000 1.325 355 F HN 0.083 nan 8.300 nan 0.000 0.453 356 P HA 0.254 nan 4.420 nan 0.000 0.279 356 P C 0.508 177.676 177.300 -0.220 0.000 1.239 356 P CA -0.273 62.310 63.100 -0.862 0.000 0.789 356 P CB 1.281 32.447 31.700 -0.890 0.000 0.933 357 L N 2.536 123.547 121.223 -0.353 0.000 2.079 357 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 357 L C 2.333 179.229 176.870 0.044 0.000 1.081 357 L CA 2.429 57.177 54.840 -0.152 0.000 0.752 357 L CB -1.313 40.515 42.059 -0.385 0.000 0.896 357 L HN 0.434 nan 8.230 nan 0.000 0.433 358 S N -2.277 113.424 115.700 0.002 0.000 2.474 358 S HA -0.183 4.286 4.470 -0.002 0.000 0.235 358 S C 1.674 176.419 174.600 0.243 0.000 0.997 358 S CA 0.714 58.967 58.200 0.088 0.000 0.949 358 S CB -0.676 62.541 63.200 0.028 0.000 0.766 358 S HN 0.433 nan 8.310 nan 0.000 0.517 359 Y N 1.897 122.284 120.300 0.145 0.000 2.466 359 Y HA 0.419 4.967 4.550 -0.003 0.000 0.272 359 Y C 0.935 176.920 175.900 0.143 0.000 1.169 359 Y CA -0.406 57.877 58.100 0.305 0.000 1.285 359 Y CB 0.244 38.910 38.460 0.344 0.000 1.078 359 Y HN 0.366 nan 8.280 nan 0.000 0.523 360 V N -1.961 118.081 119.914 0.214 0.000 3.130 360 V HA 0.709 4.828 4.120 -0.002 0.000 0.310 360 V C -1.204 174.915 176.094 0.041 0.000 1.158 360 V CA -1.198 61.138 62.300 0.061 0.000 1.029 360 V CB 2.373 34.249 31.823 0.089 0.000 1.057 360 V HN -0.159 nan 8.190 nan 0.000 0.436 361 Q N 1.361 121.145 119.800 -0.026 0.000 2.325 361 Q HA 0.633 4.971 4.340 -0.002 0.000 0.270 361 Q C -1.125 174.863 176.000 -0.020 0.000 1.020 361 Q CA -0.524 55.271 55.803 -0.014 0.000 0.785 361 Q CB 1.802 30.509 28.738 -0.052 0.000 1.259 361 Q HN 0.891 nan 8.270 nan 0.000 0.452 362 V N 6.390 126.313 119.914 0.015 0.000 2.655 362 V HA 0.019 4.137 4.120 -0.002 0.000 0.300 362 V C 1.038 177.111 176.094 -0.034 0.000 1.044 362 V CA 0.551 62.841 62.300 -0.016 0.000 1.095 362 V CB 0.512 32.349 31.823 0.023 0.000 0.952 362 V HN 0.906 nan 8.190 nan 0.000 0.485 363 L N 4.427 125.617 121.223 -0.055 0.000 2.356 363 L HA 0.265 4.604 4.340 -0.002 0.000 0.193 363 L C 0.108 176.954 176.870 -0.039 0.000 1.087 363 L CA 0.577 55.389 54.840 -0.048 0.000 0.817 363 L CB 0.210 42.233 42.059 -0.059 0.000 1.035 363 L HN 0.402 nan 8.230 nan 0.000 0.482 364 V N 2.018 121.903 119.914 -0.048 0.000 2.407 364 V HA 0.345 4.464 4.120 -0.002 0.000 0.291 364 V C -2.324 173.744 176.094 -0.042 0.000 1.018 364 V CA -1.563 60.715 62.300 -0.038 0.000 0.842 364 V CB 1.572 33.373 31.823 -0.037 0.000 0.996 364 V HN 0.018 nan 8.190 nan 0.000 0.426 365 P HA 0.266 nan 4.420 nan 0.000 0.274 365 P C -0.251 177.042 177.300 -0.011 0.000 1.231 365 P CA -0.336 62.758 63.100 -0.011 0.000 0.790 365 P CB 1.247 32.955 31.700 0.013 0.000 0.951 366 L N 3.382 124.603 121.223 -0.004 0.000 2.482 366 L HA 0.149 4.488 4.340 -0.002 0.000 0.273 366 L C -1.452 175.432 176.870 0.024 0.000 1.228 366 L CA -1.481 53.367 54.840 0.012 0.000 0.827 366 L CB -0.917 41.166 42.059 0.039 0.000 1.099 366 L HN 0.336 nan 8.230 nan 0.000 0.494 367 P HA 0.064 nan 4.420 nan 0.000 0.268 367 P C -0.875 176.441 177.300 0.027 0.000 1.205 367 P CA -0.299 62.813 63.100 0.019 0.000 0.771 367 P CB 0.745 32.454 31.700 0.015 0.000 0.858 368 Q N 0.000 119.814 119.800 0.023 0.000 2.315 368 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 368 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 368 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 368 Q HN 0.000 nan 8.270 nan 0.000 0.481