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 3cvf_1_C DATA FIRST_RESID 287 DATA SEQUENCE AAEREETQQK VQDLETRNAE LEHQLRAXER SLEEARAERE RARAEVGRAA DATA SEQUENCE QLLDVSLFEL SELREGLARL AEAA 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 287 A HA 0.000 nan 4.320 nan 0.000 0.000 287 A C 0.000 177.584 177.584 -0.000 0.000 0.000 287 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 287 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 288 A N 0.057 122.877 122.820 -0.000 0.000 1.923 288 A HA -0.212 4.108 4.320 0.000 0.000 0.222 288 A C 1.503 179.087 177.584 -0.000 0.000 1.258 288 A CA 3.547 55.584 52.037 -0.000 0.000 0.670 288 A CB -0.501 18.499 19.000 -0.000 0.000 0.834 288 A HN 1.505 nan 8.150 nan 0.000 0.470 289 E N -3.084 117.116 120.200 -0.000 0.000 2.614 289 E HA 0.039 4.389 4.350 0.000 0.000 0.192 289 E C 1.307 177.907 176.600 -0.000 0.000 0.930 289 E CA 0.378 56.778 56.400 -0.000 0.000 1.346 289 E CB -0.756 28.944 29.700 -0.000 0.000 1.252 289 E HN 0.481 nan 8.360 nan 0.000 0.647 290 R N 2.014 122.513 120.500 -0.000 0.000 2.115 290 R HA -0.089 4.251 4.340 0.000 0.000 0.226 290 R C 1.562 177.862 176.300 -0.000 0.000 1.100 290 R CA 1.746 57.846 56.100 -0.000 0.000 0.980 290 R CB -0.137 30.163 30.300 -0.000 0.000 0.875 290 R HN 0.178 nan 8.270 nan 0.000 0.445 291 E N 1.441 121.640 120.200 -0.001 0.000 2.241 291 E HA -0.272 4.078 4.350 0.000 0.000 0.244 291 E C 1.430 178.030 176.600 -0.001 0.000 1.070 291 E CA 2.777 59.176 56.400 -0.001 0.000 0.998 291 E CB -0.549 29.150 29.700 -0.001 0.000 0.879 291 E HN 0.546 nan 8.360 nan 0.000 0.501 292 E N -1.293 118.906 120.200 -0.001 0.000 2.478 292 E HA -0.067 4.283 4.350 0.000 0.000 0.198 292 E C 1.675 178.275 176.600 -0.001 0.000 1.046 292 E CA 1.147 57.547 56.400 -0.001 0.000 0.870 292 E CB -0.008 29.692 29.700 -0.001 0.000 0.818 292 E HN 0.625 nan 8.360 nan 0.000 0.527 293 T N -2.759 111.794 114.554 -0.000 0.000 3.023 293 T HA 0.020 4.370 4.350 0.000 0.000 0.249 293 T C 1.703 176.403 174.700 -0.000 0.000 1.050 293 T CA -0.145 61.955 62.100 -0.000 0.000 1.088 293 T CB 0.188 69.056 68.868 -0.000 0.000 0.946 293 T HN -0.061 nan 8.240 nan 0.000 0.480 294 Q N 0.308 120.108 119.800 -0.000 0.000 2.368 294 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 294 Q C 2.163 178.163 176.000 -0.001 0.000 0.982 294 Q CA 1.280 57.083 55.803 -0.000 0.000 0.884 294 Q CB -0.097 28.641 28.738 -0.001 0.000 0.933 294 Q HN 0.548 nan 8.270 nan 0.000 0.460 295 Q N 1.384 121.184 119.800 -0.001 0.000 1.946 295 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 295 Q C 1.698 177.697 176.000 -0.001 0.000 0.979 295 Q CA 1.734 57.536 55.803 -0.001 0.000 0.834 295 Q CB -0.227 28.511 28.738 -0.001 0.000 0.899 295 Q HN 0.126 nan 8.270 nan 0.000 0.431 296 K N -0.723 119.676 120.400 -0.001 0.000 2.374 296 K HA -0.165 4.155 4.320 0.000 0.000 0.202 296 K C 1.535 178.135 176.600 0.000 0.000 1.044 296 K CA 1.149 57.436 56.287 -0.000 0.000 0.933 296 K CB -0.094 32.406 32.500 -0.000 0.000 0.745 296 K HN 0.145 nan 8.250 nan 0.000 0.474 297 V N 0.523 120.437 119.914 -0.000 0.000 2.261 297 V HA -0.214 3.906 4.120 0.000 0.000 0.235 297 V C 2.242 178.336 176.094 -0.000 0.000 1.044 297 V CA 1.888 64.188 62.300 0.000 0.000 1.007 297 V CB -0.493 31.330 31.823 0.000 0.000 0.647 297 V HN 0.486 nan 8.190 nan 0.000 0.462 298 Q N 0.267 120.067 119.800 -0.001 0.000 2.315 298 Q HA -0.292 4.048 4.340 0.000 0.000 0.213 298 Q C 1.466 177.465 176.000 -0.002 0.000 0.994 298 Q CA 2.524 58.326 55.803 -0.001 0.000 0.906 298 Q CB -0.448 28.288 28.738 -0.002 0.000 0.918 298 Q HN 0.700 nan 8.270 nan 0.000 0.427 299 D N -0.211 120.188 120.400 -0.002 0.000 2.087 299 D HA -0.121 4.519 4.640 0.000 0.000 0.203 299 D C 1.897 178.197 176.300 -0.001 0.000 0.976 299 D CA 1.566 55.565 54.000 -0.002 0.000 0.865 299 D CB -0.553 40.246 40.800 -0.001 0.000 1.005 299 D HN 0.300 nan 8.370 nan 0.000 0.449 300 L N 1.201 122.424 121.223 0.001 0.000 2.123 300 L HA -0.234 4.106 4.340 0.000 0.000 0.217 300 L C 2.294 179.165 176.870 0.002 0.000 1.081 300 L CA 1.302 56.143 54.840 0.002 0.000 0.772 300 L CB -0.615 41.445 42.059 0.002 0.000 0.890 300 L HN 0.148 nan 8.230 nan 0.000 0.437 301 E N -0.194 120.007 120.200 0.002 0.000 2.118 301 E HA -0.207 4.143 4.350 0.000 0.000 0.195 301 E C 2.187 178.788 176.600 0.002 0.000 0.992 301 E CA 2.124 58.525 56.400 0.002 0.000 0.804 301 E CB -0.140 29.560 29.700 0.001 0.000 0.741 301 E HN 0.682 nan 8.360 nan 0.000 0.458 302 T N -1.659 112.895 114.554 -0.001 0.000 3.044 302 T HA -0.004 4.346 4.350 0.000 0.000 0.255 302 T C 1.909 176.609 174.700 -0.000 0.000 1.073 302 T CA 0.559 62.657 62.100 -0.003 0.000 1.125 302 T CB 0.011 68.874 68.868 -0.009 0.000 0.908 302 T HN 0.028 nan 8.240 nan 0.000 0.480 303 R N 1.498 121.999 120.500 0.002 0.000 2.189 303 R HA -0.016 4.324 4.340 0.000 0.000 0.223 303 R C 2.289 178.595 176.300 0.010 0.000 1.092 303 R CA 1.118 57.222 56.100 0.006 0.000 0.989 303 R CB -0.382 29.922 30.300 0.005 0.000 0.876 303 R HN 0.485 nan 8.270 nan 0.000 0.457 304 N N 0.764 119.470 118.700 0.010 0.000 2.174 304 N HA -0.149 4.591 4.740 0.000 0.000 0.191 304 N C 1.607 177.129 175.510 0.020 0.000 1.059 304 N CA 1.664 54.722 53.050 0.014 0.000 0.889 304 N CB -0.436 38.057 38.487 0.010 0.000 1.069 304 N HN 0.199 nan 8.380 nan 0.000 0.461 305 A N 0.782 123.612 122.820 0.018 0.000 2.040 305 A HA -0.342 3.978 4.320 0.000 0.000 0.232 305 A C 2.047 179.656 177.584 0.043 0.000 1.545 305 A CA 2.620 54.672 52.037 0.024 0.000 0.720 305 A CB -1.269 17.736 19.000 0.009 0.000 0.833 305 A HN 0.794 nan 8.150 nan 0.000 0.533 306 E N -0.936 119.284 120.200 0.033 0.000 2.011 306 E HA 0.009 4.359 4.350 0.000 0.000 0.191 306 E C 1.850 178.496 176.600 0.076 0.000 0.979 306 E CA 0.577 57.005 56.400 0.046 0.000 0.822 306 E CB -0.269 29.444 29.700 0.020 0.000 0.782 306 E HN 0.544 nan 8.360 nan 0.000 0.459 307 L N 1.071 122.322 121.223 0.047 0.000 2.408 307 L HA -0.302 4.038 4.340 0.000 0.000 0.220 307 L C 2.280 179.173 176.870 0.039 0.000 1.112 307 L CA 1.212 56.075 54.840 0.038 0.000 0.782 307 L CB -0.298 41.775 42.059 0.023 0.000 0.898 307 L HN 0.342 nan 8.230 nan 0.000 0.442 308 E N -1.538 118.694 120.200 0.052 0.000 2.045 308 E HA -0.169 4.181 4.350 0.000 0.000 0.190 308 E C 1.957 178.593 176.600 0.060 0.000 0.968 308 E CA 0.330 56.758 56.400 0.046 0.000 0.813 308 E CB -0.185 29.541 29.700 0.044 0.000 0.780 308 E HN 0.524 nan 8.360 nan 0.000 0.455 309 H N 1.578 120.648 119.070 -0.000 0.000 2.426 309 H HA -0.148 4.408 4.556 0.000 0.000 0.298 309 H C 1.830 177.158 175.328 -0.000 0.000 1.107 309 H CA 1.654 57.702 56.048 -0.000 0.000 1.298 309 H CB 0.369 30.131 29.762 -0.000 0.000 1.377 309 H HN 0.218 nan 8.280 nan 0.000 0.519 310 Q N -0.007 119.827 119.800 0.057 0.000 2.046 310 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 310 Q C 2.877 178.850 176.000 -0.045 0.000 0.975 310 Q CA 1.120 56.926 55.803 0.004 0.000 0.836 310 Q CB 0.200 28.965 28.738 0.046 0.000 0.896 310 Q HN 0.448 nan 8.270 nan 0.000 0.428 311 L N 0.332 121.539 121.223 -0.028 0.000 1.955 311 L HA -0.217 4.123 4.340 0.000 0.000 0.213 311 L C 2.136 178.971 176.870 -0.059 0.000 1.072 311 L CA 1.405 56.226 54.840 -0.033 0.000 0.755 311 L CB -0.570 41.480 42.059 -0.016 0.000 0.888 311 L HN 0.181 nan 8.230 nan 0.000 0.432 312 R N 0.218 120.674 120.500 -0.073 0.000 2.472 312 R HA -0.048 4.292 4.340 0.000 0.000 0.221 312 R C 0.426 176.649 176.300 -0.129 0.000 1.155 312 R CA 0.387 56.432 56.100 -0.091 0.000 1.088 312 R CB -0.606 29.644 30.300 -0.084 0.000 0.814 312 R HN 0.360 nan 8.270 nan 0.000 0.489 316 R N 1.148 121.628 120.500 -0.034 0.000 2.127 316 R HA -0.017 4.323 4.340 0.000 0.000 0.238 316 R C 2.087 178.373 176.300 -0.024 0.000 1.134 316 R CA 1.718 57.800 56.100 -0.030 0.000 0.975 316 R CB -0.029 30.248 30.300 -0.038 0.000 0.865 316 R HN -0.016 nan 8.270 nan 0.000 0.447 317 S N 0.481 116.167 115.700 -0.024 0.000 2.362 317 S HA 0.011 4.481 4.470 0.000 0.000 0.221 317 S C 1.819 176.411 174.600 -0.013 0.000 1.032 317 S CA 0.447 58.636 58.200 -0.018 0.000 0.973 317 S CB -0.043 63.147 63.200 -0.017 0.000 0.849 317 S HN 0.229 nan 8.310 nan 0.000 0.465 318 L N 1.415 122.629 121.223 -0.014 0.000 2.010 318 L HA -0.241 4.099 4.340 0.000 0.000 0.219 318 L C 2.725 179.589 176.870 -0.010 0.000 1.077 318 L CA 1.767 56.600 54.840 -0.011 0.000 0.773 318 L CB -0.565 41.488 42.059 -0.011 0.000 0.892 318 L HN 0.297 nan 8.230 nan 0.000 0.436 319 E N 0.461 120.654 120.200 -0.012 0.000 2.085 319 E HA -0.243 4.107 4.350 0.000 0.000 0.194 319 E C 1.906 178.501 176.600 -0.009 0.000 0.994 319 E CA 1.491 57.885 56.400 -0.011 0.000 0.801 319 E CB -0.067 29.626 29.700 -0.012 0.000 0.743 319 E HN 0.436 nan 8.360 nan 0.000 0.453 320 E N -1.014 119.180 120.200 -0.010 0.000 2.482 320 E HA 0.007 4.357 4.350 0.000 0.000 0.196 320 E C 1.444 178.041 176.600 -0.006 0.000 1.047 320 E CA 0.380 56.776 56.400 -0.008 0.000 0.869 320 E CB 0.162 29.857 29.700 -0.008 0.000 0.836 320 E HN 0.307 nan 8.360 nan 0.000 0.520 321 A N 1.109 123.925 122.820 -0.007 0.000 1.859 321 A HA -0.040 4.280 4.320 0.000 0.000 0.212 321 A C 2.005 179.587 177.584 -0.005 0.000 1.238 321 A CA 0.552 52.585 52.037 -0.005 0.000 0.613 321 A CB -0.266 18.731 19.000 -0.005 0.000 0.904 321 A HN 0.011 nan 8.150 nan 0.000 0.457 322 R N -0.208 120.289 120.500 -0.005 0.000 2.133 322 R HA -0.254 4.087 4.340 0.000 0.000 0.245 322 R C 2.355 178.653 176.300 -0.004 0.000 1.137 322 R CA 1.866 57.963 56.100 -0.005 0.000 0.947 322 R CB -0.566 29.730 30.300 -0.005 0.000 0.865 322 R HN 0.552 nan 8.270 nan 0.000 0.437 323 A N 0.710 123.527 122.820 -0.005 0.000 1.837 323 A HA -0.278 4.042 4.320 0.000 0.000 0.216 323 A C 2.011 179.593 177.584 -0.004 0.000 1.210 323 A CA 1.868 53.902 52.037 -0.005 0.000 0.632 323 A CB -0.909 18.088 19.000 -0.005 0.000 0.843 323 A HN 0.363 nan 8.150 nan 0.000 0.448 324 E N -0.194 120.004 120.200 -0.004 0.000 2.169 324 E HA -0.243 4.107 4.350 0.000 0.000 0.202 324 E C 2.119 178.717 176.600 -0.003 0.000 1.016 324 E CA 1.680 58.078 56.400 -0.003 0.000 0.817 324 E CB -0.340 29.358 29.700 -0.003 0.000 0.736 324 E HN 0.499 nan 8.360 nan 0.000 0.462 325 R N 0.221 120.720 120.500 -0.003 0.000 2.082 325 R HA -0.132 4.208 4.340 0.000 0.000 0.228 325 R C 2.220 178.519 176.300 -0.002 0.000 1.140 325 R CA 1.619 57.718 56.100 -0.002 0.000 0.920 325 R CB -0.628 29.670 30.300 -0.003 0.000 0.828 325 R HN 0.289 nan 8.270 nan 0.000 0.430 326 E N 0.341 120.539 120.200 -0.003 0.000 2.172 326 E HA -0.310 4.040 4.350 0.000 0.000 0.213 326 E C 2.087 178.685 176.600 -0.002 0.000 1.051 326 E CA 1.809 58.208 56.400 -0.003 0.000 0.860 326 E CB -0.060 29.638 29.700 -0.003 0.000 0.755 326 E HN 0.285 nan 8.360 nan 0.000 0.462 327 R N -0.522 119.977 120.500 -0.002 0.000 2.109 327 R HA -0.154 4.186 4.340 0.000 0.000 0.227 327 R C 2.495 178.794 176.300 -0.002 0.000 1.132 327 R CA 1.227 57.326 56.100 -0.002 0.000 0.907 327 R CB -0.690 29.609 30.300 -0.002 0.000 0.825 327 R HN 0.230 nan 8.270 nan 0.000 0.432 328 A N 1.631 124.450 122.820 -0.001 0.000 1.969 328 A HA -0.282 4.038 4.320 0.000 0.000 0.223 328 A C 2.142 179.726 177.584 -0.001 0.000 1.218 328 A CA 1.943 53.979 52.037 -0.001 0.000 0.667 328 A CB -0.559 18.440 19.000 -0.001 0.000 0.826 328 A HN 0.249 nan 8.150 nan 0.000 0.472 329 R N -0.850 119.649 120.500 -0.001 0.000 2.057 329 R HA 0.030 4.370 4.340 0.000 0.000 0.229 329 R C 2.564 178.863 176.300 -0.001 0.000 1.136 329 R CA 1.450 57.549 56.100 -0.001 0.000 0.952 329 R CB -1.633 28.666 30.300 -0.001 0.000 0.848 329 R HN 0.553 nan 8.270 nan 0.000 0.430 330 A N 1.596 124.415 122.820 -0.002 0.000 1.903 330 A HA -0.293 4.027 4.320 0.000 0.000 0.219 330 A C 2.199 179.782 177.584 -0.001 0.000 1.191 330 A CA 2.116 54.152 52.037 -0.002 0.000 0.638 330 A CB -0.640 18.359 19.000 -0.002 0.000 0.823 330 A HN 0.528 nan 8.150 nan 0.000 0.451 331 E N -0.497 119.703 120.200 -0.001 0.000 2.058 331 E HA -0.164 4.186 4.350 0.000 0.000 0.194 331 E C 1.890 178.491 176.600 0.000 0.000 0.997 331 E CA 1.678 58.078 56.400 -0.000 0.000 0.801 331 E CB -0.216 29.484 29.700 0.000 0.000 0.746 331 E HN 0.322 nan 8.360 nan 0.000 0.450 332 V N 0.678 120.593 119.914 0.001 0.000 2.255 332 V HA -0.234 3.886 4.120 0.000 0.000 0.247 332 V C 2.431 178.526 176.094 0.001 0.000 1.051 332 V CA 2.037 64.337 62.300 0.001 0.000 1.018 332 V CB -1.114 30.710 31.823 0.001 0.000 0.641 332 V HN 0.571 nan 8.190 nan 0.000 0.445 333 G N -0.614 108.186 108.800 0.000 0.000 2.469 333 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 333 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 333 G C 1.752 176.652 174.900 -0.001 0.000 1.150 333 G CA 0.847 45.947 45.100 -0.000 0.000 0.763 333 G HN 0.404 nan 8.290 nan 0.000 0.561 334 R N 0.350 120.850 120.500 -0.001 0.000 2.070 334 R HA -0.039 4.301 4.340 0.000 0.000 0.233 334 R C 3.091 179.392 176.300 0.002 0.000 1.137 334 R CA 1.282 57.382 56.100 -0.001 0.000 0.945 334 R CB -0.525 29.774 30.300 -0.001 0.000 0.845 334 R HN 0.351 nan 8.270 nan 0.000 0.430 335 A N 1.088 123.909 122.820 0.003 0.000 1.940 335 A HA -0.175 4.145 4.320 0.000 0.000 0.219 335 A C 2.331 179.919 177.584 0.007 0.000 1.176 335 A CA 1.857 53.897 52.037 0.005 0.000 0.631 335 A CB -0.577 18.426 19.000 0.005 0.000 0.814 335 A HN 0.458 nan 8.150 nan 0.000 0.446 336 A N -0.650 122.174 122.820 0.006 0.000 1.858 336 A HA -0.183 4.137 4.320 0.000 0.000 0.216 336 A C 2.172 179.761 177.584 0.008 0.000 1.190 336 A CA 2.128 54.169 52.037 0.007 0.000 0.617 336 A CB -0.612 18.392 19.000 0.005 0.000 0.827 336 A HN 0.584 nan 8.150 nan 0.000 0.443 337 Q N -0.512 119.291 119.800 0.004 0.000 2.096 337 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 337 Q C 1.815 177.818 176.000 0.005 0.000 0.982 337 Q CA 1.958 57.761 55.803 0.000 0.000 0.850 337 Q CB -0.609 28.126 28.738 -0.005 0.000 0.901 337 Q HN 0.451 nan 8.270 nan 0.000 0.422 338 L N -0.087 121.140 121.223 0.007 0.000 1.989 338 L HA -0.139 4.201 4.340 0.000 0.000 0.211 338 L C 2.158 179.041 176.870 0.022 0.000 1.071 338 L CA 1.960 56.808 54.840 0.012 0.000 0.749 338 L CB -1.311 40.755 42.059 0.011 0.000 0.890 338 L HN 0.512 nan 8.230 nan 0.000 0.431 339 L N -0.127 121.109 121.223 0.021 0.000 2.051 339 L HA -0.283 4.057 4.340 0.000 0.000 0.214 339 L C 2.292 179.187 176.870 0.041 0.000 1.076 339 L CA 2.294 57.150 54.840 0.027 0.000 0.758 339 L CB -1.172 40.900 42.059 0.021 0.000 0.890 339 L HN 0.492 nan 8.230 nan 0.000 0.433 340 D N -0.989 119.434 120.400 0.038 0.000 2.092 340 D HA -0.179 4.461 4.640 0.000 0.000 0.193 340 D C 2.196 178.551 176.300 0.092 0.000 0.994 340 D CA 1.819 55.852 54.000 0.055 0.000 0.828 340 D CB -0.160 40.657 40.800 0.029 0.000 0.963 340 D HN 0.229 nan 8.370 nan 0.000 0.450 341 V N 0.223 120.175 119.914 0.064 0.000 2.255 341 V HA -0.250 3.870 4.120 0.000 0.000 0.247 341 V C 2.765 178.943 176.094 0.140 0.000 1.051 341 V CA 2.006 64.360 62.300 0.089 0.000 1.018 341 V CB -0.763 31.084 31.823 0.040 0.000 0.641 341 V HN 0.185 nan 8.190 nan 0.000 0.445 342 S N -0.447 115.306 115.700 0.088 0.000 2.383 342 S HA -0.129 4.341 4.470 0.000 0.000 0.229 342 S C 1.810 176.458 174.600 0.080 0.000 1.030 342 S CA 1.609 59.854 58.200 0.075 0.000 1.002 342 S CB -0.314 62.913 63.200 0.045 0.000 0.829 342 S HN 0.470 nan 8.310 nan 0.000 0.467 343 L N -0.346 120.931 121.223 0.090 0.000 2.068 343 L HA 0.009 4.349 4.340 0.000 0.000 0.204 343 L C 2.145 179.071 176.870 0.093 0.000 1.076 343 L CA 1.144 56.029 54.840 0.074 0.000 0.753 343 L CB -0.622 41.476 42.059 0.065 0.000 0.910 343 L HN 0.306 nan 8.230 nan 0.000 0.439 344 F N 1.440 121.390 119.950 -0.000 0.000 2.120 344 F HA -0.318 4.209 4.527 0.000 0.000 0.300 344 F C 2.528 178.328 175.800 -0.000 0.000 1.095 344 F CA 2.148 60.148 58.000 -0.000 0.000 1.249 344 F CB -0.135 38.864 39.000 -0.000 0.000 0.995 344 F HN 0.151 nan 8.300 nan 0.000 0.480 345 E N 0.599 120.850 120.200 0.085 0.000 2.051 345 E HA -0.233 4.117 4.350 0.000 0.000 0.192 345 E C 2.235 178.749 176.600 -0.144 0.000 0.991 345 E CA 1.818 58.187 56.400 -0.053 0.000 0.799 345 E CB -0.411 29.340 29.700 0.084 0.000 0.748 345 E HN 0.592 nan 8.360 nan 0.000 0.449 346 L N 0.836 122.014 121.223 -0.075 0.000 2.079 346 L HA -0.181 4.159 4.340 0.000 0.000 0.210 346 L C 2.621 179.417 176.870 -0.123 0.000 1.081 346 L CA 1.386 56.180 54.840 -0.078 0.000 0.752 346 L CB -0.357 41.682 42.059 -0.033 0.000 0.896 346 L HN 0.190 nan 8.230 nan 0.000 0.433 347 S N -0.851 114.743 115.700 -0.177 0.000 2.402 347 S HA -0.189 4.281 4.470 0.000 0.000 0.229 347 S C 1.775 176.233 174.600 -0.237 0.000 1.021 347 S CA 0.893 58.979 58.200 -0.190 0.000 0.974 347 S CB -0.255 62.824 63.200 -0.202 0.000 0.800 347 S HN 0.410 nan 8.310 nan 0.000 0.484 348 E N 0.648 120.626 120.200 -0.369 0.000 2.097 348 E HA -0.176 4.174 4.350 0.000 0.000 0.196 348 E C 1.992 178.493 176.600 -0.165 0.000 1.000 348 E CA 1.109 57.328 56.400 -0.302 0.000 0.804 348 E CB -0.183 29.306 29.700 -0.350 0.000 0.740 348 E HN 0.329 nan 8.360 nan 0.000 0.454 349 L N 1.394 122.530 121.223 -0.145 0.000 1.988 349 L HA -0.162 4.179 4.340 0.000 0.000 0.207 349 L C 2.417 179.244 176.870 -0.073 0.000 1.071 349 L CA 1.801 56.586 54.840 -0.090 0.000 0.744 349 L CB -0.791 41.223 42.059 -0.075 0.000 0.893 349 L HN -0.026 nan 8.230 nan 0.000 0.433 350 R N -0.321 120.135 120.500 -0.073 0.000 2.133 350 R HA -0.272 4.068 4.340 0.000 0.000 0.245 350 R C 2.238 178.505 176.300 -0.055 0.000 1.137 350 R CA 2.436 58.502 56.100 -0.056 0.000 0.947 350 R CB -0.352 29.916 30.300 -0.054 0.000 0.865 350 R HN 0.563 nan 8.270 nan 0.000 0.437 351 E N -1.432 118.725 120.200 -0.071 0.000 2.110 351 E HA -0.134 4.216 4.350 0.000 0.000 0.193 351 E C 1.869 178.441 176.600 -0.047 0.000 0.988 351 E CA 1.055 57.419 56.400 -0.060 0.000 0.804 351 E CB -0.202 29.453 29.700 -0.074 0.000 0.745 351 E HN 0.622 nan 8.360 nan 0.000 0.458 352 G N 0.991 109.759 108.800 -0.052 0.000 2.421 352 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 352 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 352 G C 1.541 176.422 174.900 -0.031 0.000 1.171 352 G CA 0.417 45.493 45.100 -0.040 0.000 0.775 352 G HN 0.109 nan 8.290 nan 0.000 0.543 353 L N 0.632 121.835 121.223 -0.032 0.000 2.083 353 L HA -0.050 4.290 4.340 0.000 0.000 0.209 353 L C 3.418 180.275 176.870 -0.022 0.000 1.083 353 L CA 0.909 55.734 54.840 -0.025 0.000 0.752 353 L CB -0.388 41.656 42.059 -0.025 0.000 0.899 353 L HN 0.324 nan 8.230 nan 0.000 0.433 354 A N 0.051 122.856 122.820 -0.025 0.000 1.902 354 A HA -0.222 4.098 4.320 0.000 0.000 0.217 354 A C 2.374 179.948 177.584 -0.018 0.000 1.181 354 A CA 1.495 53.519 52.037 -0.021 0.000 0.623 354 A CB -0.478 18.508 19.000 -0.023 0.000 0.818 354 A HN 0.310 nan 8.150 nan 0.000 0.443 355 R N -1.408 119.080 120.500 -0.020 0.000 2.120 355 R HA -0.080 4.260 4.340 0.000 0.000 0.234 355 R C 2.037 178.329 176.300 -0.013 0.000 1.123 355 R CA 1.285 57.376 56.100 -0.016 0.000 0.975 355 R CB -0.377 29.913 30.300 -0.017 0.000 0.866 355 R HN 0.494 nan 8.270 nan 0.000 0.446 356 L N 0.367 121.582 121.223 -0.014 0.000 2.044 356 L HA -0.009 4.331 4.340 0.000 0.000 0.205 356 L C 2.214 179.078 176.870 -0.010 0.000 1.075 356 L CA 1.811 56.644 54.840 -0.012 0.000 0.747 356 L CB -0.665 41.386 42.059 -0.013 0.000 0.903 356 L HN 0.080 nan 8.230 nan 0.000 0.435 357 A N -0.690 122.123 122.820 -0.011 0.000 1.883 357 A HA -0.260 4.060 4.320 0.000 0.000 0.217 357 A C 2.186 179.764 177.584 -0.008 0.000 1.186 357 A CA 2.077 54.108 52.037 -0.010 0.000 0.624 357 A CB -0.689 18.305 19.000 -0.010 0.000 0.822 357 A HN 0.542 nan 8.150 nan 0.000 0.444 358 E N -0.094 120.101 120.200 -0.009 0.000 2.274 358 E HA 0.247 4.597 4.350 0.000 0.000 0.194 358 E C 0.994 177.590 176.600 -0.007 0.000 0.996 358 E CA 0.384 56.779 56.400 -0.008 0.000 0.840 358 E CB -0.274 29.421 29.700 -0.008 0.000 0.772 358 E HN 0.612 nan 8.360 nan 0.000 0.491 359 A N 1.111 123.926 122.820 -0.007 0.000 2.567 359 A HA 0.317 4.637 4.320 0.000 0.000 0.240 359 A C 0.450 178.031 177.584 -0.005 0.000 1.053 359 A CA 0.557 52.590 52.037 -0.006 0.000 0.755 359 A CB -0.037 18.959 19.000 -0.007 0.000 0.978 359 A HN 0.247 nan 8.150 nan 0.000 0.507 360 A N 0.000 122.817 122.820 -0.004 0.000 0.000 360 A HA 0.000 4.320 4.320 0.000 0.000 0.000 360 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 360 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 360 A HN 0.000 nan 8.150 nan 0.000 0.000