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 3hls_1_A DATA FIRST_RESID 344 DATA SEQUENCE GSHXATRDLV LLGEQFREEY KLTQELEXLT DRLQLTLRAL EDEKKKTDTL DATA SEQUENCE LYSVLPPSVA NELRH 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 344 G HA2 0.000 nan 3.960 nan 0.000 0.244 344 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 344 G C 0.000 174.666 174.900 -0.391 0.000 0.946 344 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 345 S N -0.764 114.728 115.700 -0.348 0.000 2.645 345 S HA 0.710 5.180 4.470 0.001 0.000 0.266 345 S C -0.232 174.018 174.600 -0.583 0.000 1.258 345 S CA -0.113 57.886 58.200 -0.335 0.000 0.990 345 S CB 0.633 63.750 63.200 -0.140 0.000 0.967 345 S HN 0.595 nan 8.310 nan 0.000 0.556 349 T N 0.122 114.677 114.554 0.002 0.000 2.759 349 T HA -0.154 4.196 4.350 0.001 0.000 0.269 349 T C 1.967 176.660 174.700 -0.011 0.000 1.042 349 T CA 1.937 64.034 62.100 -0.004 0.000 1.140 349 T CB -0.297 68.570 68.868 -0.002 0.000 0.864 349 T HN 0.635 nan 8.240 nan 0.000 0.455 350 R N 1.069 121.563 120.500 -0.010 0.000 2.083 350 R HA -0.153 4.188 4.340 0.001 0.000 0.237 350 R C 1.934 178.218 176.300 -0.025 0.000 1.137 350 R CA 2.023 58.114 56.100 -0.015 0.000 0.951 350 R CB -0.299 29.994 30.300 -0.012 0.000 0.851 350 R HN 0.378 nan 8.270 nan 0.000 0.434 351 D N 0.548 120.934 120.400 -0.023 0.000 2.117 351 D HA -0.173 4.467 4.640 0.001 0.000 0.197 351 D C 1.930 178.195 176.300 -0.059 0.000 0.987 351 D CA 0.879 54.857 54.000 -0.037 0.000 0.829 351 D CB -0.172 40.615 40.800 -0.021 0.000 0.961 351 D HN 0.200 nan 8.370 nan 0.000 0.460 352 L N 1.043 122.238 121.223 -0.046 0.000 2.046 352 L HA -0.124 4.217 4.340 0.001 0.000 0.208 352 L C 2.302 179.130 176.870 -0.070 0.000 1.077 352 L CA 1.269 56.074 54.840 -0.057 0.000 0.747 352 L CB -0.515 41.526 42.059 -0.030 0.000 0.896 352 L HN -0.163 nan 8.230 nan 0.000 0.432 353 V N -0.442 119.443 119.914 -0.049 0.000 2.358 353 V HA -0.286 3.834 4.120 0.001 0.000 0.246 353 V C 2.549 178.606 176.094 -0.062 0.000 1.047 353 V CA 1.893 64.167 62.300 -0.042 0.000 1.035 353 V CB -0.470 31.339 31.823 -0.025 0.000 0.658 353 V HN 0.419 nan 8.190 nan 0.000 0.452 354 L N -0.800 120.382 121.223 -0.069 0.000 2.131 354 L HA -0.171 4.169 4.340 0.001 0.000 0.210 354 L C 2.413 179.200 176.870 -0.139 0.000 1.092 354 L CA 1.100 55.892 54.840 -0.079 0.000 0.759 354 L CB -0.534 41.488 42.059 -0.062 0.000 0.903 354 L HN 0.352 nan 8.230 nan 0.000 0.435 355 L N 0.196 121.297 121.223 -0.203 0.000 2.056 355 L HA -0.018 4.323 4.340 0.001 0.000 0.207 355 L C 2.368 178.914 176.870 -0.540 0.000 1.078 355 L CA 1.959 56.558 54.840 -0.401 0.000 0.749 355 L CB -1.031 40.781 42.059 -0.413 0.000 0.901 355 L HN 0.102 nan 8.230 nan 0.000 0.433 356 G N -0.940 107.687 108.800 -0.288 0.000 2.440 356 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 356 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 356 G C 1.430 176.307 174.900 -0.038 0.000 1.154 356 G CA 0.751 45.779 45.100 -0.120 0.000 0.767 356 G HN 0.412 nan 8.290 nan 0.000 0.552 357 E N 0.285 120.453 120.200 -0.053 0.000 2.106 357 E HA -0.074 4.276 4.350 0.001 0.000 0.192 357 E C 2.781 179.384 176.600 0.005 0.000 0.984 357 E CA 0.616 57.012 56.400 -0.007 0.000 0.806 357 E CB -0.248 29.444 29.700 -0.015 0.000 0.750 357 E HN 0.348 nan 8.360 nan 0.000 0.458 358 Q N -0.293 119.473 119.800 -0.057 0.000 2.084 358 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 358 Q C 2.112 178.186 176.000 0.123 0.000 0.978 358 Q CA 0.851 56.642 55.803 -0.019 0.000 0.844 358 Q CB -0.440 28.238 28.738 -0.101 0.000 0.898 358 Q HN 0.287 nan 8.270 nan 0.000 0.426 359 F N 1.553 121.494 119.950 -0.014 0.000 2.134 359 F HA -0.138 4.389 4.527 0.001 0.000 0.299 359 F C 2.379 178.190 175.800 0.020 0.000 1.097 359 F CA 1.252 59.225 58.000 -0.045 0.000 1.264 359 F CB -0.751 38.252 39.000 0.005 0.000 1.001 359 F HN 0.235 nan 8.300 nan 0.000 0.479 360 R N 0.156 120.834 120.500 0.296 0.000 2.115 360 R HA -0.072 4.268 4.340 0.001 0.000 0.226 360 R C 1.509 177.919 176.300 0.184 0.000 1.100 360 R CA 1.077 57.342 56.100 0.276 0.000 0.980 360 R CB -0.741 29.677 30.300 0.197 0.000 0.875 360 R HN 0.142 nan 8.270 nan 0.000 0.445 361 E N 1.773 122.045 120.200 0.120 0.000 2.077 361 E HA -0.151 4.199 4.350 0.001 0.000 0.193 361 E C 1.849 178.491 176.600 0.070 0.000 0.989 361 E CA 1.296 57.744 56.400 0.079 0.000 0.800 361 E CB -0.070 29.661 29.700 0.051 0.000 0.746 361 E HN 0.557 nan 8.360 nan 0.000 0.452 362 E N -0.376 119.855 120.200 0.051 0.000 2.072 362 E HA -0.164 4.187 4.350 0.001 0.000 0.191 362 E C 2.022 178.609 176.600 -0.021 0.000 0.985 362 E CA 0.688 57.078 56.400 -0.017 0.000 0.801 362 E CB -0.214 29.440 29.700 -0.077 0.000 0.750 362 E HN 0.269 nan 8.360 nan 0.000 0.452 363 Y N 1.524 121.847 120.300 0.038 0.000 2.207 363 Y HA -0.184 4.367 4.550 0.001 0.000 0.287 363 Y C 2.162 178.072 175.900 0.017 0.000 1.156 363 Y CA 1.061 59.172 58.100 0.018 0.000 1.182 363 Y CB -0.141 38.330 38.460 0.020 0.000 0.979 363 Y HN -0.079 nan 8.280 nan 0.000 0.521 364 K N -0.232 120.277 120.400 0.181 0.000 2.147 364 K HA -0.163 4.158 4.320 0.001 0.000 0.205 364 K C 1.983 178.628 176.600 0.075 0.000 1.049 364 K CA 1.305 57.655 56.287 0.105 0.000 0.936 364 K CB -0.414 32.134 32.500 0.079 0.000 0.722 364 K HN 0.339 nan 8.250 nan 0.000 0.446 365 L N 0.539 121.800 121.223 0.063 0.000 2.095 365 L HA -0.134 4.206 4.340 0.001 0.000 0.204 365 L C 2.725 179.619 176.870 0.040 0.000 1.080 365 L CA 1.470 56.334 54.840 0.039 0.000 0.759 365 L CB -0.763 41.310 42.059 0.023 0.000 0.914 365 L HN 0.311 nan 8.230 nan 0.000 0.439 366 T N -3.234 111.351 114.554 0.052 0.000 2.867 366 T HA -0.274 4.077 4.350 0.001 0.000 0.268 366 T C 1.758 176.496 174.700 0.063 0.000 1.057 366 T CA 1.298 63.431 62.100 0.054 0.000 1.136 366 T CB -0.236 68.670 68.868 0.064 0.000 0.874 366 T HN 0.329 nan 8.240 nan 0.000 0.466 367 Q N 0.893 120.740 119.800 0.077 0.000 2.119 367 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 367 Q C 2.420 178.441 176.000 0.036 0.000 0.972 367 Q CA 1.501 57.337 55.803 0.055 0.000 0.847 367 Q CB -0.158 28.613 28.738 0.055 0.000 0.903 367 Q HN 0.788 nan 8.270 nan 0.000 0.433 368 E N 0.048 120.269 120.200 0.035 0.000 2.106 368 E HA -0.180 4.170 4.350 0.001 0.000 0.192 368 E C 2.013 178.625 176.600 0.020 0.000 0.984 368 E CA 0.762 57.177 56.400 0.025 0.000 0.806 368 E CB -0.035 29.679 29.700 0.023 0.000 0.750 368 E HN 0.427 nan 8.360 nan 0.000 0.458 369 L N 0.897 122.133 121.223 0.022 0.000 2.046 369 L HA -0.112 4.228 4.340 0.001 0.000 0.208 369 L C 1.404 178.283 176.870 0.016 0.000 1.077 369 L CA 0.846 55.696 54.840 0.017 0.000 0.747 369 L CB -0.345 41.724 42.059 0.016 0.000 0.896 369 L HN 0.126 nan 8.230 nan 0.000 0.432 373 T N -0.204 114.354 114.554 0.007 0.000 2.857 373 T HA -0.106 4.244 4.350 0.001 0.000 0.266 373 T C 1.133 175.836 174.700 0.005 0.000 1.048 373 T CA 1.680 63.784 62.100 0.006 0.000 1.139 373 T CB -0.137 68.735 68.868 0.006 0.000 0.874 373 T HN 0.206 nan 8.240 nan 0.000 0.455 374 D N 1.234 121.637 120.400 0.006 0.000 2.104 374 D HA -0.075 4.565 4.640 0.001 0.000 0.194 374 D C 2.428 178.731 176.300 0.004 0.000 0.994 374 D CA 0.938 54.941 54.000 0.005 0.000 0.830 374 D CB -0.189 40.614 40.800 0.005 0.000 0.959 374 D HN 0.232 nan 8.370 nan 0.000 0.452 375 R N 0.250 120.752 120.500 0.004 0.000 2.081 375 R HA -0.043 4.298 4.340 0.001 0.000 0.235 375 R C 2.631 178.933 176.300 0.003 0.000 1.131 375 R CA 0.320 56.422 56.100 0.004 0.000 0.960 375 R CB -0.780 29.523 30.300 0.004 0.000 0.856 375 R HN 0.302 nan 8.270 nan 0.000 0.436 376 L N 0.826 122.051 121.223 0.003 0.000 2.013 376 L HA -0.261 4.079 4.340 0.001 0.000 0.212 376 L C 2.685 179.556 176.870 0.002 0.000 1.073 376 L CA 1.661 56.503 54.840 0.003 0.000 0.753 376 L CB -0.387 41.674 42.059 0.003 0.000 0.890 376 L HN 0.269 nan 8.230 nan 0.000 0.432 377 Q N -0.943 118.859 119.800 0.003 0.000 2.119 377 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 377 Q C 2.193 178.195 176.000 0.002 0.000 0.972 377 Q CA 0.985 56.789 55.803 0.002 0.000 0.847 377 Q CB 0.022 28.762 28.738 0.003 0.000 0.903 377 Q HN 0.287 nan 8.270 nan 0.000 0.433 378 L N -0.079 121.145 121.223 0.002 0.000 2.046 378 L HA -0.163 4.178 4.340 0.001 0.000 0.208 378 L C 2.136 179.007 176.870 0.002 0.000 1.077 378 L CA 1.871 56.712 54.840 0.002 0.000 0.747 378 L CB -0.743 41.317 42.059 0.002 0.000 0.896 378 L HN 0.186 nan 8.230 nan 0.000 0.432 379 T N -0.810 113.745 114.554 0.002 0.000 2.821 379 T HA -0.118 4.232 4.350 0.001 0.000 0.267 379 T C 2.012 176.713 174.700 0.001 0.000 1.046 379 T CA 1.088 63.189 62.100 0.001 0.000 1.139 379 T CB -0.206 68.663 68.868 0.001 0.000 0.871 379 T HN 0.206 nan 8.240 nan 0.000 0.454 380 L N 0.570 121.794 121.223 0.001 0.000 2.046 380 L HA -0.077 4.264 4.340 0.001 0.000 0.208 380 L C 2.832 179.703 176.870 0.001 0.000 1.077 380 L CA 1.205 56.046 54.840 0.001 0.000 0.747 380 L CB -0.376 41.683 42.059 0.002 0.000 0.896 380 L HN 0.118 nan 8.230 nan 0.000 0.432 381 R N 0.521 121.022 120.500 0.002 0.000 2.096 381 R HA -0.139 4.201 4.340 0.001 0.000 0.235 381 R C 2.207 178.508 176.300 0.002 0.000 1.127 381 R CA 1.591 57.692 56.100 0.002 0.000 0.968 381 R CB -0.462 29.839 30.300 0.002 0.000 0.861 381 R HN 0.318 nan 8.270 nan 0.000 0.440 382 A N 0.383 123.204 122.820 0.002 0.000 1.930 382 A HA -0.098 4.223 4.320 0.001 0.000 0.217 382 A C 2.020 179.605 177.584 0.001 0.000 1.175 382 A CA 1.369 53.406 52.037 0.001 0.000 0.627 382 A CB -0.628 18.372 19.000 0.001 0.000 0.815 382 A HN 0.384 nan 8.150 nan 0.000 0.443 383 L N 0.120 121.343 121.223 0.000 0.000 2.056 383 L HA -0.111 4.230 4.340 0.001 0.000 0.207 383 L C 2.226 179.096 176.870 -0.000 0.000 1.078 383 L CA 2.626 57.465 54.840 -0.001 0.000 0.749 383 L CB -0.614 41.444 42.059 -0.001 0.000 0.901 383 L HN 0.600 nan 8.230 nan 0.000 0.433 384 E N -0.685 119.516 120.200 0.001 0.000 2.058 384 E HA -0.265 4.085 4.350 0.001 0.000 0.194 384 E C 1.679 178.282 176.600 0.004 0.000 0.997 384 E CA 1.674 58.076 56.400 0.003 0.000 0.801 384 E CB -0.056 29.646 29.700 0.004 0.000 0.746 384 E HN 0.540 nan 8.360 nan 0.000 0.450 385 D N 0.167 120.570 120.400 0.003 0.000 2.117 385 D HA -0.173 4.468 4.640 0.001 0.000 0.197 385 D C 1.873 178.175 176.300 0.004 0.000 0.987 385 D CA 1.181 55.184 54.000 0.004 0.000 0.829 385 D CB -0.249 40.553 40.800 0.003 0.000 0.961 385 D HN 0.188 nan 8.370 nan 0.000 0.460 386 E N 0.873 121.074 120.200 0.001 0.000 2.106 386 E HA -0.078 4.273 4.350 0.001 0.000 0.192 386 E C 1.800 178.398 176.600 -0.003 0.000 0.984 386 E CA 0.959 57.359 56.400 -0.001 0.000 0.806 386 E CB 0.087 29.786 29.700 -0.002 0.000 0.750 386 E HN 0.129 nan 8.360 nan 0.000 0.458 387 K N 0.375 120.773 120.400 -0.003 0.000 2.097 387 K HA -0.149 4.171 4.320 0.001 0.000 0.206 387 K C 2.077 178.674 176.600 -0.004 0.000 1.049 387 K CA 1.482 57.764 56.287 -0.007 0.000 0.933 387 K CB -0.141 32.355 32.500 -0.007 0.000 0.717 387 K HN 0.110 nan 8.250 nan 0.000 0.442 388 K N 1.543 121.947 120.400 0.006 0.000 2.217 388 K HA -0.129 4.191 4.320 0.001 0.000 0.202 388 K C 1.384 177.995 176.600 0.019 0.000 1.051 388 K CA 1.340 57.637 56.287 0.018 0.000 0.952 388 K CB 0.053 32.567 32.500 0.023 0.000 0.736 388 K HN 0.006 nan 8.250 nan 0.000 0.453 389 K N 0.736 121.142 120.400 0.010 0.000 2.057 389 K HA -0.027 4.294 4.320 0.001 0.000 0.206 389 K C 2.187 178.789 176.600 0.002 0.000 1.050 389 K CA 1.967 58.260 56.287 0.010 0.000 0.935 389 K CB -0.193 32.310 32.500 0.006 0.000 0.715 389 K HN 0.179 nan 8.250 nan 0.000 0.439 390 T N 1.164 115.712 114.554 -0.009 0.000 2.746 390 T HA -0.172 4.179 4.350 0.001 0.000 0.267 390 T C 1.498 176.170 174.700 -0.047 0.000 1.039 390 T CA 1.681 63.766 62.100 -0.025 0.000 1.142 390 T CB -0.311 68.539 68.868 -0.030 0.000 0.866 390 T HN 0.224 nan 8.240 nan 0.000 0.444 391 D N 0.852 121.223 120.400 -0.049 0.000 2.097 391 D HA -0.083 4.557 4.640 0.001 0.000 0.195 391 D C 2.288 178.556 176.300 -0.052 0.000 0.989 391 D CA 1.267 55.205 54.000 -0.103 0.000 0.827 391 D CB -0.498 40.275 40.800 -0.045 0.000 0.966 391 D HN 0.254 nan 8.370 nan 0.000 0.456 392 T N 0.820 115.409 114.554 0.058 0.000 2.699 392 T HA -0.163 4.188 4.350 0.001 0.000 0.268 392 T C 2.051 176.799 174.700 0.080 0.000 1.036 392 T CA 0.764 62.935 62.100 0.119 0.000 1.147 392 T CB -0.426 68.489 68.868 0.078 0.000 0.862 392 T HN 0.167 nan 8.240 nan 0.000 0.446 393 L N 0.160 121.399 121.223 0.025 0.000 2.046 393 L HA -0.069 4.271 4.340 0.001 0.000 0.208 393 L C 2.318 179.187 176.870 -0.000 0.000 1.077 393 L CA 1.349 56.197 54.840 0.012 0.000 0.747 393 L CB -0.253 41.803 42.059 -0.004 0.000 0.896 393 L HN 0.306 nan 8.230 nan 0.000 0.432 394 L N -1.973 119.220 121.223 -0.050 0.000 2.109 394 L HA -0.241 4.100 4.340 0.001 0.000 0.207 394 L C 2.412 179.241 176.870 -0.067 0.000 1.086 394 L CA 1.028 55.810 54.840 -0.097 0.000 0.760 394 L CB -0.541 41.404 42.059 -0.191 0.000 0.910 394 L HN 0.190 nan 8.230 nan 0.000 0.437 395 Y N -0.091 120.207 120.300 -0.003 0.000 2.200 395 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 395 Y C 3.080 178.978 175.900 -0.003 0.000 1.137 395 Y CA 1.203 59.301 58.100 -0.004 0.000 1.163 395 Y CB -0.920 37.536 38.460 -0.007 0.000 0.988 395 Y HN 0.278 nan 8.280 nan 0.000 0.518 396 S N -0.158 115.637 115.700 0.158 0.000 2.419 396 S HA -0.132 4.338 4.470 0.001 0.000 0.233 396 S C 1.850 176.485 174.600 0.058 0.000 1.016 396 S CA 1.359 59.611 58.200 0.087 0.000 0.974 396 S CB -1.217 62.020 63.200 0.061 0.000 0.786 396 S HN 0.279 nan 8.310 nan 0.000 0.492 397 V N -1.002 118.942 119.914 0.050 0.000 3.541 397 V HA 0.416 4.537 4.120 0.001 0.000 0.267 397 V C 0.836 176.952 176.094 0.036 0.000 1.213 397 V CA -0.132 62.187 62.300 0.032 0.000 1.149 397 V CB -1.102 30.731 31.823 0.017 0.000 0.822 397 V HN 0.406 nan 8.190 nan 0.000 0.462 398 L N 0.991 122.247 121.223 0.055 0.000 2.418 398 L HA 0.457 4.797 4.340 0.001 0.000 0.265 398 L C -2.061 174.835 176.870 0.044 0.000 1.143 398 L CA -1.886 52.987 54.840 0.055 0.000 0.809 398 L CB 0.185 42.296 42.059 0.087 0.000 1.124 398 L HN 0.031 nan 8.230 nan 0.000 0.456 399 P HA 0.039 nan 4.420 nan 0.000 0.264 399 P C -2.092 175.224 177.300 0.026 0.000 1.193 399 P CA -0.837 62.279 63.100 0.026 0.000 0.763 399 P CB 0.145 31.858 31.700 0.022 0.000 0.810 400 P HA -0.258 nan 4.420 nan 0.000 0.216 400 P C 1.623 178.926 177.300 0.004 0.000 1.154 400 P CA 1.885 64.989 63.100 0.007 0.000 0.865 400 P CB -0.194 31.506 31.700 -0.000 0.000 0.789 401 S N -1.130 114.576 115.700 0.010 0.000 2.356 401 S HA -0.151 4.320 4.470 0.001 0.000 0.223 401 S C 1.988 176.601 174.600 0.022 0.000 1.032 401 S CA 1.790 59.998 58.200 0.013 0.000 1.005 401 S CB -1.756 61.453 63.200 0.015 0.000 0.867 401 S HN -0.024 nan 8.310 nan 0.000 0.449 402 V N 3.041 122.973 119.914 0.030 0.000 2.287 402 V HA -0.143 3.977 4.120 0.001 0.000 0.248 402 V C 3.229 179.359 176.094 0.061 0.000 1.053 402 V CA 1.776 64.103 62.300 0.045 0.000 1.027 402 V CB -1.761 30.091 31.823 0.048 0.000 0.646 402 V HN 0.695 nan 8.190 nan 0.000 0.447 403 A N 0.471 123.328 122.820 0.062 0.000 1.883 403 A HA -0.305 4.016 4.320 0.001 0.000 0.217 403 A C 2.157 179.702 177.584 -0.064 0.000 1.186 403 A CA 2.289 54.363 52.037 0.061 0.000 0.624 403 A CB -0.912 18.117 19.000 0.048 0.000 0.822 403 A HN 0.560 nan 8.150 nan 0.000 0.444 404 N N 0.069 118.731 118.700 -0.064 0.000 2.061 404 N HA -0.228 4.513 4.740 0.001 0.000 0.193 404 N C 1.738 177.243 175.510 -0.008 0.000 1.030 404 N CA 2.005 55.013 53.050 -0.071 0.000 0.856 404 N CB -0.342 38.128 38.487 -0.029 0.000 1.023 404 N HN 0.591 nan 8.380 nan 0.000 0.424 405 E N 0.128 120.352 120.200 0.040 0.000 2.051 405 E HA -0.099 4.251 4.350 0.001 0.000 0.192 405 E C 1.923 178.577 176.600 0.091 0.000 0.991 405 E CA 1.011 57.459 56.400 0.080 0.000 0.799 405 E CB -0.582 29.154 29.700 0.060 0.000 0.748 405 E HN 0.274 nan 8.360 nan 0.000 0.449 406 L N 0.709 121.985 121.223 0.087 0.000 2.131 406 L HA -0.013 4.327 4.340 0.001 0.000 0.210 406 L C 2.446 179.379 176.870 0.105 0.000 1.092 406 L CA 1.534 56.450 54.840 0.127 0.000 0.759 406 L CB -0.531 41.659 42.059 0.219 0.000 0.903 406 L HN 0.105 nan 8.230 nan 0.000 0.435 407 R N -1.942 118.550 120.500 -0.012 0.000 2.189 407 R HA -0.076 4.264 4.340 0.001 0.000 0.223 407 R C 0.715 176.951 176.300 -0.106 0.000 1.092 407 R CA 0.310 56.333 56.100 -0.128 0.000 0.989 407 R CB -0.207 29.901 30.300 -0.319 0.000 0.876 407 R HN 0.386 nan 8.270 nan 0.000 0.457 408 H N 0.000 119.061 119.070 -0.014 0.000 0.000 408 H HA 0.000 4.556 4.556 0.001 0.000 0.000 408 H CA 0.000 56.045 56.048 -0.005 0.000 0.000 408 H CB 0.000 29.758 29.762 -0.006 0.000 0.000 408 H HN 0.000 nan 8.280 nan 0.000 0.000