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 1ubd_1_C DATA FIRST_RESID 295 DATA SEQUENCE TIACPHKGCT KMFRDNSAMR KHLHTHGPRV HVCAECGKAF VESSKLKRHQ DATA SEQUENCE LVHTGEKPFQ CTFEGCGKRF SLDFNLRTHV RIHTGDRPYV CPFDGCNKKF DATA SEQUENCE AQSTNLKSHI LTHA 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 295 T HA 0.000 nan 4.350 nan 0.000 0.228 295 T C 0.000 174.725 174.700 0.042 0.000 1.109 295 T CA 0.000 62.115 62.100 0.025 0.000 1.349 295 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 296 I N 2.508 123.129 120.570 0.085 0.000 2.342 296 I HA 0.620 4.790 4.170 0.001 0.000 0.291 296 I C 0.910 177.116 176.117 0.147 0.000 1.010 296 I CA -0.514 60.856 61.300 0.116 0.000 1.308 296 I CB 1.497 39.585 38.000 0.147 0.000 1.400 296 I HN 0.860 nan 8.210 nan 0.000 0.488 297 A N 5.116 128.001 122.820 0.109 0.000 2.310 297 A HA 0.415 4.735 4.320 0.001 0.000 0.299 297 A C -0.018 177.677 177.584 0.185 0.000 1.147 297 A CA -0.549 51.548 52.037 0.101 0.000 0.818 297 A CB 0.700 19.730 19.000 0.050 0.000 1.096 297 A HN 0.910 nan 8.150 nan 0.000 0.495 298 C N 4.714 124.169 119.300 0.259 0.000 2.633 298 C HA 0.285 4.746 4.460 0.001 0.000 0.415 298 C C -0.675 174.448 174.990 0.221 0.000 1.393 298 C CA -1.053 58.163 59.018 0.329 0.000 1.700 298 C CB -0.521 27.511 27.740 0.488 0.000 2.541 298 C HN 0.792 nan 8.230 nan 0.000 0.603 299 P HA -0.156 nan 4.420 nan 0.000 0.208 299 P C 0.066 177.422 177.300 0.093 0.000 1.180 299 P CA 1.325 64.495 63.100 0.117 0.000 0.935 299 P CB -0.315 31.453 31.700 0.113 0.000 0.785 300 H N 0.177 119.243 119.070 -0.007 0.000 2.991 300 H HA -0.202 4.354 4.556 0.001 0.000 0.236 300 H C 1.668 176.916 175.328 -0.135 0.000 0.736 300 H CA 0.787 56.741 56.048 -0.157 0.000 1.490 300 H CB -0.129 29.309 29.762 -0.541 0.000 1.298 300 H HN -0.021 nan 8.280 nan 0.000 0.472 301 K N 3.054 123.184 120.400 -0.450 0.000 1.989 301 K HA -0.311 4.010 4.320 0.001 0.000 0.230 301 K C 1.926 178.440 176.600 -0.143 0.000 0.947 301 K CA 2.428 58.548 56.287 -0.279 0.000 1.009 301 K CB -0.982 31.323 32.500 -0.325 0.000 0.725 301 K HN 0.799 nan 8.250 nan 0.000 0.511 302 G N 0.328 109.055 108.800 -0.122 0.000 2.744 302 G HA2 -0.113 3.848 3.960 0.001 0.000 0.211 302 G HA3 -0.113 3.848 3.960 0.001 0.000 0.211 302 G C 0.434 175.363 174.900 0.047 0.000 1.143 302 G CA 0.313 45.404 45.100 -0.015 0.000 0.788 302 G HN 0.524 nan 8.290 nan 0.000 0.534 303 C N 2.967 122.321 119.300 0.090 0.000 2.663 303 C HA 0.347 4.808 4.460 0.001 0.000 0.398 303 C C 2.520 177.576 174.990 0.110 0.000 1.356 303 C CA 0.412 59.522 59.018 0.153 0.000 1.629 303 C CB -0.678 27.212 27.740 0.251 0.000 2.402 303 C HN 0.531 nan 8.230 nan 0.000 0.598 304 T N 2.886 117.486 114.554 0.077 0.000 2.867 304 T HA -0.068 4.282 4.350 0.001 0.000 0.268 304 T C 0.806 175.497 174.700 -0.016 0.000 1.057 304 T CA 0.719 62.833 62.100 0.024 0.000 1.136 304 T CB -0.194 68.677 68.868 0.005 0.000 0.874 304 T HN 0.826 nan 8.240 nan 0.000 0.466 305 K N 1.376 121.762 120.400 -0.024 0.000 2.591 305 K HA 0.100 4.421 4.320 0.001 0.000 0.280 305 K C -0.009 176.397 176.600 -0.323 0.000 0.964 305 K CA 0.400 56.556 56.287 -0.217 0.000 1.014 305 K CB 0.103 32.429 32.500 -0.289 0.000 0.877 305 K HN 0.256 nan 8.250 nan 0.000 0.502 306 M N 2.440 121.652 119.600 -0.646 0.000 2.530 306 M HA 0.475 4.956 4.480 0.001 0.000 0.307 306 M C -0.914 174.779 176.300 -1.012 0.000 1.161 306 M CA -0.546 54.433 55.300 -0.535 0.000 0.903 306 M CB 1.319 33.750 32.600 -0.281 0.000 1.711 306 M HN 0.393 nan 8.290 nan 0.000 0.451 307 F N 0.034 119.950 119.950 -0.057 0.000 2.599 307 F HA 0.547 5.075 4.527 0.002 0.000 0.311 307 F C 1.317 177.106 175.800 -0.019 0.000 1.076 307 F CA -0.862 57.112 58.000 -0.043 0.000 0.937 307 F CB 1.601 40.577 39.000 -0.041 0.000 1.282 307 F HN 0.524 nan 8.300 nan 0.000 0.460 308 R N 0.373 120.972 120.500 0.164 0.000 2.070 308 R HA -0.040 4.301 4.340 0.001 0.000 0.227 308 R C -0.262 176.095 176.300 0.096 0.000 1.147 308 R CA 1.507 57.663 56.100 0.093 0.000 0.924 308 R CB -0.311 30.033 30.300 0.074 0.000 0.827 308 R HN 0.689 nan 8.270 nan 0.000 0.431 309 D N 0.755 121.219 120.400 0.106 0.000 2.181 309 D HA -0.007 4.633 4.640 0.001 0.000 0.248 309 D C 0.126 176.470 176.300 0.074 0.000 1.020 309 D CA -0.458 53.585 54.000 0.072 0.000 0.891 309 D CB 0.730 41.559 40.800 0.048 0.000 1.187 309 D HN 0.173 nan 8.370 nan 0.000 0.443 310 N N 0.525 119.256 118.700 0.052 0.000 2.571 310 N HA -0.144 4.596 4.740 0.001 0.000 0.189 310 N C 0.712 176.218 175.510 -0.007 0.000 1.154 310 N CA 0.138 53.208 53.050 0.034 0.000 0.907 310 N CB -0.048 38.461 38.487 0.036 0.000 0.977 310 N HN 0.249 nan 8.380 nan 0.000 0.449 311 S N 1.040 116.739 115.700 -0.002 0.000 2.371 311 S HA 0.094 4.565 4.470 0.001 0.000 0.224 311 S C 2.259 176.829 174.600 -0.049 0.000 1.029 311 S CA 0.711 58.901 58.200 -0.016 0.000 0.978 311 S CB -0.331 62.869 63.200 0.001 0.000 0.833 311 S HN 0.538 nan 8.310 nan 0.000 0.466 312 A N 2.013 124.805 122.820 -0.047 0.000 1.968 312 A HA 0.094 4.414 4.320 0.001 0.000 0.217 312 A C 2.095 179.424 177.584 -0.426 0.000 1.169 312 A CA 1.254 53.231 52.037 -0.100 0.000 0.638 312 A CB -0.558 18.479 19.000 0.061 0.000 0.812 312 A HN 0.415 nan 8.150 nan 0.000 0.446 313 M N -0.023 119.319 119.600 -0.429 0.000 2.099 313 M HA -0.097 4.384 4.480 0.001 0.000 0.262 313 M C 2.194 178.310 176.300 -0.307 0.000 1.067 313 M CA 1.951 56.856 55.300 -0.659 0.000 1.124 313 M CB -0.810 31.702 32.600 -0.147 0.000 1.353 313 M HN 0.537 nan 8.290 nan 0.000 0.410 314 R N 0.108 120.525 120.500 -0.137 0.000 2.073 314 R HA -0.210 4.131 4.340 0.001 0.000 0.234 314 R C 2.217 178.490 176.300 -0.044 0.000 1.134 314 R CA 1.842 57.911 56.100 -0.051 0.000 0.952 314 R CB -0.238 30.046 30.300 -0.026 0.000 0.850 314 R HN 0.119 nan 8.270 nan 0.000 0.433 315 K N 0.278 120.639 120.400 -0.064 0.000 2.009 315 K HA -0.222 4.099 4.320 0.001 0.000 0.210 315 K C 1.971 178.567 176.600 -0.005 0.000 1.049 315 K CA 2.324 58.605 56.287 -0.009 0.000 0.929 315 K CB -0.824 31.672 32.500 -0.008 0.000 0.714 315 K HN 0.436 nan 8.250 nan 0.000 0.440 316 H N -0.336 118.597 119.070 -0.229 0.000 2.319 316 H HA -0.137 4.420 4.556 0.001 0.000 0.297 316 H C 1.816 177.015 175.328 -0.215 0.000 1.097 316 H CA 2.171 58.052 56.048 -0.279 0.000 1.285 316 H CB -0.450 28.941 29.762 -0.618 0.000 1.368 316 H HN 0.162 nan 8.280 nan 0.000 0.495 317 L N 0.751 121.876 121.223 -0.164 0.000 2.129 317 L HA -0.221 4.120 4.340 0.001 0.000 0.212 317 L C 2.431 179.223 176.870 -0.130 0.000 1.087 317 L CA 2.373 57.191 54.840 -0.037 0.000 0.757 317 L CB -1.130 40.985 42.059 0.094 0.000 0.896 317 L HN 0.642 nan 8.230 nan 0.000 0.434 318 H N -0.959 117.995 119.070 -0.193 0.000 2.426 318 H HA -0.184 4.373 4.556 0.002 0.000 0.298 318 H C 2.122 177.320 175.328 -0.215 0.000 1.107 318 H CA 2.214 58.172 56.048 -0.151 0.000 1.298 318 H CB -0.785 28.914 29.762 -0.105 0.000 1.377 318 H HN 0.504 nan 8.280 nan 0.000 0.519 319 T N -2.286 111.812 114.554 -0.759 0.000 2.977 319 T HA -0.169 4.182 4.350 0.001 0.000 0.271 319 T C 1.337 175.659 174.700 -0.631 0.000 1.105 319 T CA 1.381 63.001 62.100 -0.801 0.000 1.116 319 T CB -0.400 67.995 68.868 -0.789 0.000 0.878 319 T HN 0.605 nan 8.240 nan 0.000 0.509 320 H N 0.635 119.477 119.070 -0.380 0.000 2.553 320 H HA 0.382 4.938 4.556 0.001 0.000 0.265 320 H C 1.712 176.941 175.328 -0.165 0.000 0.964 320 H CA 0.028 55.840 56.048 -0.392 0.000 1.156 320 H CB -0.428 28.833 29.762 -0.834 0.000 1.411 320 H HN 0.537 nan 8.280 nan 0.000 0.558 321 G N 2.870 111.661 108.800 -0.016 0.000 2.744 321 G HA2 0.075 4.036 3.960 0.001 0.000 0.257 321 G HA3 0.075 4.036 3.960 0.001 0.000 0.257 321 G C -1.783 173.140 174.900 0.037 0.000 1.244 321 G CA -0.700 44.430 45.100 0.050 0.000 0.916 321 G HN 0.089 nan 8.290 nan 0.000 0.564 322 P HA 0.156 nan 4.420 nan 0.000 0.268 322 P C -0.527 176.782 177.300 0.014 0.000 1.205 322 P CA -0.089 63.023 63.100 0.020 0.000 0.771 322 P CB 0.847 32.555 31.700 0.013 0.000 0.858 323 R N 1.846 122.341 120.500 -0.008 0.000 3.956 323 R HA 0.109 4.449 4.340 0.001 0.000 0.237 323 R C 1.626 177.912 176.300 -0.022 0.000 1.552 323 R CA -0.285 55.810 56.100 -0.009 0.000 1.529 323 R CB -0.505 29.759 30.300 -0.060 0.000 1.376 323 R HN 0.353 nan 8.270 nan 0.000 0.733 324 V N -2.219 117.662 119.914 -0.054 0.000 2.380 324 V HA -0.236 3.884 4.120 0.001 0.000 0.251 324 V C 0.651 176.598 176.094 -0.244 0.000 1.063 324 V CA 1.257 63.457 62.300 -0.166 0.000 1.055 324 V CB -0.619 31.035 31.823 -0.281 0.000 0.657 324 V HN 0.478 nan 8.190 nan 0.000 0.455 325 H N 0.404 119.531 119.070 0.094 0.000 3.157 325 H HA 0.564 5.121 4.556 0.001 0.000 0.260 325 H C -0.503 174.939 175.328 0.190 0.000 1.232 325 H CA 0.004 56.138 56.048 0.143 0.000 1.488 325 H CB 0.385 30.253 29.762 0.178 0.000 1.548 325 H HN 0.261 nan 8.280 nan 0.000 0.487 326 V N 3.805 123.827 119.914 0.180 0.000 2.357 326 V HA 0.008 4.129 4.120 0.001 0.000 0.284 326 V C 0.187 176.399 176.094 0.197 0.000 1.018 326 V CA -0.955 61.437 62.300 0.154 0.000 0.841 326 V CB 1.259 33.119 31.823 0.061 0.000 0.991 326 V HN 0.876 nan 8.190 nan 0.000 0.437 327 C N 5.606 125.067 119.300 0.268 0.000 2.592 327 C HA 0.327 4.787 4.460 0.001 0.000 0.408 327 C C 1.893 177.007 174.990 0.207 0.000 1.436 327 C CA 0.250 59.447 59.018 0.298 0.000 1.595 327 C CB -0.580 27.433 27.740 0.456 0.000 2.487 327 C HN 1.066 nan 8.230 nan 0.000 0.610 328 A N 3.999 126.916 122.820 0.162 0.000 2.121 328 A HA -0.040 4.280 4.320 0.001 0.000 0.218 328 A C 2.227 179.861 177.584 0.084 0.000 1.154 328 A CA 1.282 53.381 52.037 0.104 0.000 0.679 328 A CB -0.355 18.694 19.000 0.081 0.000 0.795 328 A HN 0.936 nan 8.150 nan 0.000 0.458 329 E N -0.653 119.613 120.200 0.110 0.000 2.076 329 E HA -0.089 4.262 4.350 0.001 0.000 0.190 329 E C 1.802 178.399 176.600 -0.006 0.000 0.979 329 E CA 1.548 57.943 56.400 -0.010 0.000 0.807 329 E CB -0.035 29.548 29.700 -0.194 0.000 0.761 329 E HN 0.787 nan 8.360 nan 0.000 0.454 330 C N -3.748 115.634 119.300 0.136 0.000 3.882 330 C HA 0.700 5.161 4.460 0.001 0.000 0.340 330 C C 1.579 176.640 174.990 0.119 0.000 1.563 330 C CA 0.556 59.653 59.018 0.133 0.000 1.870 330 C CB 0.665 28.540 27.740 0.225 0.000 2.795 330 C HN 0.401 nan 8.230 nan 0.000 0.692 331 G N 1.574 110.445 108.800 0.119 0.000 2.284 331 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 331 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 331 G C 0.033 174.937 174.900 0.007 0.000 1.009 331 G CA 0.050 45.184 45.100 0.057 0.000 0.625 331 G HN 0.651 nan 8.290 nan 0.000 0.501 332 K N 1.285 121.676 120.400 -0.016 0.000 2.518 332 K HA 0.467 4.788 4.320 0.001 0.000 0.276 332 K C 0.336 176.762 176.600 -0.290 0.000 0.974 332 K CA 0.779 56.928 56.287 -0.230 0.000 0.986 332 K CB 0.822 33.104 32.500 -0.362 0.000 0.901 332 K HN 0.780 nan 8.250 nan 0.000 0.497 333 A N 2.832 125.328 122.820 -0.539 0.000 2.401 333 A HA 0.754 5.075 4.320 0.001 0.000 0.310 333 A C -1.316 175.826 177.584 -0.738 0.000 1.075 333 A CA -0.760 51.068 52.037 -0.348 0.000 0.746 333 A CB 0.702 19.606 19.000 -0.160 0.000 1.277 333 A HN 0.507 nan 8.150 nan 0.000 0.425 334 F N 0.622 120.587 119.950 0.025 0.000 2.577 334 F HA 0.500 5.028 4.527 0.001 0.000 0.318 334 F C 1.143 177.009 175.800 0.111 0.000 1.065 334 F CA -0.571 57.454 58.000 0.042 0.000 0.929 334 F CB 1.955 40.981 39.000 0.043 0.000 1.237 334 F HN 0.353 nan 8.300 nan 0.000 0.468 335 V N 0.663 120.712 119.914 0.226 0.000 2.283 335 V HA -0.071 4.050 4.120 0.001 0.000 0.243 335 V C 0.853 177.190 176.094 0.405 0.000 1.039 335 V CA 1.814 64.251 62.300 0.229 0.000 1.016 335 V CB -0.123 31.739 31.823 0.065 0.000 0.650 335 V HN 0.719 nan 8.190 nan 0.000 0.449 336 E N -0.344 120.045 120.200 0.316 0.000 2.312 336 E HA 0.208 4.558 4.350 0.001 0.000 0.259 336 E C 1.105 177.617 176.600 -0.148 0.000 1.122 336 E CA 0.472 56.963 56.400 0.151 0.000 0.922 336 E CB 1.344 31.115 29.700 0.117 0.000 1.109 336 E HN 0.453 nan 8.360 nan 0.000 0.442 337 S N -0.306 115.098 115.700 -0.493 0.000 2.470 337 S HA -0.108 4.362 4.470 0.001 0.000 0.222 337 S C 1.988 176.425 174.600 -0.273 0.000 1.024 337 S CA 0.714 58.517 58.200 -0.661 0.000 0.931 337 S CB 0.136 62.921 63.200 -0.692 0.000 0.791 337 S HN 0.425 nan 8.310 nan 0.000 0.513 338 S N 2.304 117.901 115.700 -0.172 0.000 2.365 338 S HA -0.162 4.308 4.470 0.001 0.000 0.225 338 S C 1.955 176.480 174.600 -0.126 0.000 1.039 338 S CA 1.276 59.414 58.200 -0.103 0.000 1.033 338 S CB -0.422 62.749 63.200 -0.048 0.000 0.887 338 S HN 0.454 nan 8.310 nan 0.000 0.447 339 K N 1.103 121.420 120.400 -0.140 0.000 2.097 339 K HA 0.034 4.355 4.320 0.001 0.000 0.206 339 K C 2.165 178.376 176.600 -0.649 0.000 1.049 339 K CA 0.852 56.995 56.287 -0.241 0.000 0.933 339 K CB -0.919 31.547 32.500 -0.056 0.000 0.717 339 K HN 0.449 nan 8.250 nan 0.000 0.442 340 L N 1.285 122.136 121.223 -0.621 0.000 2.056 340 L HA -0.167 4.174 4.340 0.001 0.000 0.207 340 L C 2.270 178.971 176.870 -0.282 0.000 1.078 340 L CA 1.499 55.955 54.840 -0.641 0.000 0.749 340 L CB -0.180 41.809 42.059 -0.116 0.000 0.901 340 L HN 0.150 nan 8.230 nan 0.000 0.433 341 K N -0.257 120.030 120.400 -0.187 0.000 2.032 341 K HA -0.274 4.046 4.320 0.001 0.000 0.209 341 K C 2.231 178.763 176.600 -0.113 0.000 1.048 341 K CA 1.936 58.160 56.287 -0.106 0.000 0.927 341 K CB -0.191 32.260 32.500 -0.082 0.000 0.712 341 K HN 0.271 nan 8.250 nan 0.000 0.441 342 R N 0.121 120.540 120.500 -0.134 0.000 2.115 342 R HA -0.183 4.158 4.340 0.001 0.000 0.230 342 R C 2.240 178.464 176.300 -0.127 0.000 1.111 342 R CA 1.717 57.759 56.100 -0.097 0.000 0.976 342 R CB -0.251 30.017 30.300 -0.053 0.000 0.870 342 R HN 0.323 nan 8.270 nan 0.000 0.445 343 H N 0.356 119.238 119.070 -0.313 0.000 2.456 343 H HA -0.047 4.510 4.556 0.001 0.000 0.296 343 H C 1.680 176.852 175.328 -0.261 0.000 1.079 343 H CA 1.589 57.460 56.048 -0.294 0.000 1.322 343 H CB 0.089 29.543 29.762 -0.514 0.000 1.388 343 H HN 0.182 nan 8.280 nan 0.000 0.538 344 Q N 0.362 119.961 119.800 -0.336 0.000 2.248 344 Q HA -0.124 4.216 4.340 0.001 0.000 0.208 344 Q C 2.288 178.113 176.000 -0.292 0.000 0.984 344 Q CA 1.049 56.678 55.803 -0.290 0.000 0.875 344 Q CB -0.388 28.305 28.738 -0.075 0.000 0.910 344 Q HN 0.528 nan 8.270 nan 0.000 0.433 345 L N -0.402 120.679 121.223 -0.236 0.000 2.549 345 L HA -0.107 4.234 4.340 0.001 0.000 0.229 345 L C 2.083 178.844 176.870 -0.182 0.000 1.158 345 L CA 0.352 55.102 54.840 -0.150 0.000 0.842 345 L CB -0.176 41.830 42.059 -0.088 0.000 0.952 345 L HN -0.022 nan 8.230 nan 0.000 0.452 346 V N -1.272 118.419 119.914 -0.372 0.000 2.719 346 V HA -0.186 3.935 4.120 0.001 0.000 0.252 346 V C 2.235 178.224 176.094 -0.175 0.000 1.065 346 V CA 1.253 63.348 62.300 -0.341 0.000 1.086 346 V CB -0.540 30.896 31.823 -0.644 0.000 0.700 346 V HN 0.477 nan 8.190 nan 0.000 0.467 347 H N 0.030 119.020 119.070 -0.133 0.000 2.361 347 H HA 0.017 4.574 4.556 0.001 0.000 0.308 347 H C 2.553 177.851 175.328 -0.051 0.000 1.053 347 H CA 1.887 57.888 56.048 -0.078 0.000 1.377 347 H CB -0.927 28.786 29.762 -0.081 0.000 1.434 347 H HN 0.574 nan 8.280 nan 0.000 0.548 348 T N -2.288 112.303 114.554 0.063 0.000 2.668 348 T HA 0.118 4.469 4.350 0.001 0.000 0.258 348 T C 1.927 176.629 174.700 0.003 0.000 1.051 348 T CA 1.769 63.883 62.100 0.023 0.000 1.155 348 T CB -0.579 68.290 68.868 0.001 0.000 0.864 348 T HN 0.518 nan 8.240 nan 0.000 0.413 349 G N 0.831 109.622 108.800 -0.015 0.000 2.205 349 G HA2 -0.182 3.779 3.960 0.001 0.000 0.180 349 G HA3 -0.182 3.779 3.960 0.001 0.000 0.180 349 G C -0.132 174.749 174.900 -0.032 0.000 1.004 349 G CA 0.138 45.225 45.100 -0.021 0.000 0.670 349 G HN 0.869 nan 8.290 nan 0.000 0.496 350 E N 1.388 121.568 120.200 -0.033 0.000 2.558 350 E HA 0.216 4.567 4.350 0.001 0.000 0.255 350 E C -0.076 176.501 176.600 -0.038 0.000 0.968 350 E CA 0.359 56.733 56.400 -0.043 0.000 0.939 350 E CB 0.165 29.840 29.700 -0.043 0.000 0.921 350 E HN 0.298 nan 8.360 nan 0.000 0.477 351 K N 6.076 126.443 120.400 -0.055 0.000 2.499 351 K HA 0.193 4.514 4.320 0.001 0.000 0.215 351 K C -2.168 174.376 176.600 -0.093 0.000 1.041 351 K CA -1.663 54.598 56.287 -0.044 0.000 1.031 351 K CB 1.485 33.933 32.500 -0.086 0.000 1.479 351 K HN 0.364 nan 8.250 nan 0.000 0.518 352 P HA -0.127 nan 4.420 nan 0.000 0.217 352 P C -0.240 176.637 177.300 -0.704 0.000 1.150 352 P CA 1.038 63.834 63.100 -0.506 0.000 0.832 352 P CB 0.168 31.394 31.700 -0.790 0.000 0.787 353 F N -0.320 119.643 119.950 0.022 0.000 2.404 353 F HA 0.433 4.960 4.527 0.001 0.000 0.345 353 F C 0.921 176.795 175.800 0.124 0.000 1.110 353 F CA -0.338 57.705 58.000 0.071 0.000 1.130 353 F CB 0.693 39.736 39.000 0.072 0.000 1.129 353 F HN -0.205 nan 8.300 nan 0.000 0.500 354 Q N 1.815 121.738 119.800 0.205 0.000 2.387 354 Q HA 0.424 4.765 4.340 0.001 0.000 0.273 354 Q C -1.321 174.827 176.000 0.245 0.000 1.089 354 Q CA -0.911 54.996 55.803 0.172 0.000 0.824 354 Q CB 2.386 31.156 28.738 0.053 0.000 1.367 354 Q HN 0.852 nan 8.270 nan 0.000 0.443 355 C N 2.816 122.278 119.300 0.269 0.000 2.540 355 C HA 0.211 4.672 4.460 0.001 0.000 0.377 355 C C 1.560 176.700 174.990 0.250 0.000 1.274 355 C CA 0.118 59.343 59.018 0.344 0.000 1.718 355 C CB -0.959 27.072 27.740 0.485 0.000 2.391 355 C HN 0.813 nan 8.230 nan 0.000 0.565 356 T N 2.619 117.310 114.554 0.228 0.000 3.366 356 T HA 0.167 4.518 4.350 0.001 0.000 0.249 356 T C -0.108 174.692 174.700 0.167 0.000 1.028 356 T CA -0.180 62.014 62.100 0.156 0.000 0.938 356 T CB -0.524 68.416 68.868 0.119 0.000 1.046 356 T HN 0.546 nan 8.240 nan 0.000 0.587 357 F N 2.889 122.847 119.950 0.013 0.000 2.385 357 F HA 0.395 4.923 4.527 0.001 0.000 0.336 357 F C 0.156 175.897 175.800 -0.098 0.000 1.100 357 F CA -1.523 56.410 58.000 -0.113 0.000 1.116 357 F CB 0.999 39.760 39.000 -0.399 0.000 1.166 357 F HN 0.060 nan 8.300 nan 0.000 0.511 358 E N 3.674 123.521 120.200 -0.588 0.000 2.415 358 E HA 0.255 4.606 4.350 0.001 0.000 0.260 358 E C 1.079 177.559 176.600 -0.201 0.000 1.016 358 E CA 0.844 57.021 56.400 -0.372 0.000 0.924 358 E CB -0.003 29.427 29.700 -0.449 0.000 0.961 358 E HN 0.933 nan 8.360 nan 0.000 0.459 359 G N 2.032 110.806 108.800 -0.044 0.000 2.268 359 G HA2 -0.367 3.594 3.960 0.001 0.000 0.240 359 G HA3 -0.367 3.594 3.960 0.001 0.000 0.240 359 G C 1.011 175.978 174.900 0.111 0.000 1.010 359 G CA 0.154 45.275 45.100 0.036 0.000 0.618 359 G HN 0.619 nan 8.290 nan 0.000 0.516 360 C N 0.259 119.667 119.300 0.180 0.000 6.476 360 C HA 0.540 5.001 4.460 0.001 0.000 0.265 360 C C 2.802 177.884 174.990 0.153 0.000 1.505 360 C CA 2.733 61.893 59.018 0.237 0.000 1.778 360 C CB -0.774 27.206 27.740 0.401 0.000 1.938 360 C HN 2.380 nan 8.230 nan 0.000 0.478 361 G N 1.361 110.261 108.800 0.168 0.000 2.179 361 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 361 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 361 G C 0.069 174.981 174.900 0.021 0.000 1.010 361 G CA 0.803 45.958 45.100 0.092 0.000 0.736 361 G HN 0.741 nan 8.290 nan 0.000 0.513 362 K N -0.030 120.369 120.400 -0.001 0.000 2.355 362 K HA 0.454 4.775 4.320 0.001 0.000 0.270 362 K C 1.026 177.380 176.600 -0.410 0.000 1.003 362 K CA -0.076 56.062 56.287 -0.248 0.000 0.957 362 K CB 0.324 32.585 32.500 -0.399 0.000 0.939 362 K HN 0.372 nan 8.250 nan 0.000 0.482 363 R N 2.128 122.293 120.500 -0.558 0.000 2.732 363 R HA 0.464 4.805 4.340 0.001 0.000 0.278 363 R C -0.891 174.927 176.300 -0.803 0.000 0.976 363 R CA -0.728 55.090 56.100 -0.470 0.000 0.963 363 R CB 1.035 31.210 30.300 -0.208 0.000 1.150 363 R HN 0.356 nan 8.270 nan 0.000 0.478 364 F N -1.030 118.927 119.950 0.012 0.000 2.603 364 F HA 0.212 4.739 4.527 0.001 0.000 0.317 364 F C 1.323 177.175 175.800 0.087 0.000 1.066 364 F CA -0.800 57.207 58.000 0.012 0.000 0.941 364 F CB 2.025 41.019 39.000 -0.010 0.000 1.291 364 F HN 0.560 nan 8.300 nan 0.000 0.472 365 S N -0.005 115.820 115.700 0.208 0.000 2.503 365 S HA 0.334 4.805 4.470 0.001 0.000 0.217 365 S C -0.012 174.675 174.600 0.145 0.000 0.999 365 S CA 0.217 58.512 58.200 0.158 0.000 0.914 365 S CB -0.217 63.011 63.200 0.047 0.000 0.782 365 S HN 0.422 nan 8.310 nan 0.000 0.520 366 L N 2.642 123.813 121.223 -0.086 0.000 2.381 366 L HA 0.423 4.764 4.340 0.001 0.000 0.274 366 L C 0.449 176.757 176.870 -0.936 0.000 0.988 366 L CA -0.871 53.567 54.840 -0.670 0.000 0.824 366 L CB 1.868 43.229 42.059 -1.164 0.000 1.263 366 L HN -0.025 nan 8.230 nan 0.000 0.410 367 D N 3.437 123.007 120.400 -1.383 0.000 2.230 367 D HA -0.329 4.312 4.640 0.001 0.000 0.189 367 D C 1.781 177.745 176.300 -0.560 0.000 1.006 367 D CA 2.209 55.524 54.000 -1.141 0.000 0.853 367 D CB -0.573 39.689 40.800 -0.897 0.000 0.959 367 D HN 0.590 nan 8.370 nan 0.000 0.449 368 F N 1.720 121.504 119.950 -0.277 0.000 2.120 368 F HA -0.120 4.408 4.527 0.001 0.000 0.300 368 F C 2.023 177.711 175.800 -0.187 0.000 1.095 368 F CA 1.155 59.047 58.000 -0.180 0.000 1.249 368 F CB -1.241 37.687 39.000 -0.121 0.000 0.995 368 F HN -0.188 nan 8.300 nan 0.000 0.480 369 N N 1.007 119.600 118.700 -0.178 0.000 2.223 369 N HA -0.119 4.622 4.740 0.001 0.000 0.185 369 N C 2.029 177.243 175.510 -0.493 0.000 1.016 369 N CA 0.984 53.941 53.050 -0.156 0.000 0.863 369 N CB -0.533 37.901 38.487 -0.089 0.000 0.983 369 N HN 0.412 nan 8.380 nan 0.000 0.429 370 L N 1.049 121.924 121.223 -0.581 0.000 2.005 370 L HA -0.103 4.238 4.340 0.001 0.000 0.207 370 L C 2.018 178.635 176.870 -0.422 0.000 1.072 370 L CA 1.371 55.719 54.840 -0.819 0.000 0.744 370 L CB -0.153 41.779 42.059 -0.212 0.000 0.895 370 L HN 0.117 nan 8.230 nan 0.000 0.433 371 R N -0.815 119.557 120.500 -0.213 0.000 2.139 371 R HA -0.178 4.163 4.340 0.001 0.000 0.243 371 R C 1.937 178.162 176.300 -0.125 0.000 1.145 371 R CA 1.978 58.010 56.100 -0.114 0.000 0.976 371 R CB -0.663 29.603 30.300 -0.057 0.000 0.866 371 R HN 0.429 nan 8.270 nan 0.000 0.449 372 T N -0.663 113.811 114.554 -0.134 0.000 2.995 372 T HA -0.130 4.221 4.350 0.001 0.000 0.269 372 T C 1.452 176.080 174.700 -0.121 0.000 1.091 372 T CA 1.571 63.615 62.100 -0.092 0.000 1.128 372 T CB -0.166 68.683 68.868 -0.032 0.000 0.891 372 T HN 0.567 nan 8.240 nan 0.000 0.492 373 H N -0.086 118.800 119.070 -0.307 0.000 2.476 373 H HA 0.309 4.866 4.556 0.001 0.000 0.292 373 H C 2.083 177.203 175.328 -0.348 0.000 1.019 373 H CA 0.359 56.234 56.048 -0.288 0.000 1.330 373 H CB -0.386 29.208 29.762 -0.280 0.000 1.451 373 H HN 0.058 nan 8.280 nan 0.000 0.535 374 V N 1.913 121.592 119.914 -0.392 0.000 2.688 374 V HA -0.232 3.889 4.120 0.001 0.000 0.256 374 V C 2.553 178.380 176.094 -0.444 0.000 1.084 374 V CA 2.221 64.305 62.300 -0.361 0.000 1.103 374 V CB -0.820 31.008 31.823 0.009 0.000 0.688 374 V HN 0.613 nan 8.190 nan 0.000 0.480 375 R N 0.156 120.445 120.500 -0.353 0.000 2.193 375 R HA -0.080 4.261 4.340 0.001 0.000 0.229 375 R C 1.890 177.986 176.300 -0.339 0.000 1.110 375 R CA 1.827 57.769 56.100 -0.263 0.000 0.988 375 R CB -0.420 29.769 30.300 -0.185 0.000 0.871 375 R HN 0.576 nan 8.270 nan 0.000 0.458 376 I N 0.910 121.149 120.570 -0.551 0.000 3.334 376 I HA -0.161 4.009 4.170 0.001 0.000 0.282 376 I C 1.286 177.091 176.117 -0.520 0.000 1.313 376 I CA 0.564 61.559 61.300 -0.507 0.000 1.396 376 I CB -0.365 37.295 38.000 -0.565 0.000 1.054 376 I HN 0.279 nan 8.210 nan 0.000 0.495 377 H N -0.498 118.287 119.070 -0.474 0.000 2.422 377 H HA 0.099 4.656 4.556 0.001 0.000 0.303 377 H C 2.276 177.445 175.328 -0.266 0.000 1.033 377 H CA 1.008 56.689 56.048 -0.612 0.000 1.335 377 H CB -0.394 28.625 29.762 -1.238 0.000 1.458 377 H HN 0.062 nan 8.280 nan 0.000 0.556 378 T N -0.406 114.097 114.554 -0.086 0.000 2.915 378 T HA 0.020 4.371 4.350 0.001 0.000 0.269 378 T C 1.589 176.259 174.700 -0.051 0.000 1.071 378 T CA 1.508 63.589 62.100 -0.032 0.000 1.132 378 T CB -0.439 68.400 68.868 -0.048 0.000 0.878 378 T HN 0.738 nan 8.240 nan 0.000 0.479 379 G N 1.677 110.419 108.800 -0.096 0.000 2.179 379 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 379 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 379 G C 0.112 174.954 174.900 -0.095 0.000 0.977 379 G CA 0.262 45.309 45.100 -0.088 0.000 0.641 379 G HN 0.578 nan 8.290 nan 0.000 0.533 380 D N 0.827 121.167 120.400 -0.099 0.000 2.389 380 D HA 0.258 4.899 4.640 0.001 0.000 0.278 380 D C 0.998 177.222 176.300 -0.126 0.000 1.398 380 D CA 0.159 54.096 54.000 -0.105 0.000 1.090 380 D CB -0.106 40.632 40.800 -0.104 0.000 1.108 380 D HN 0.416 nan 8.370 nan 0.000 0.532 381 R N 4.683 125.111 120.500 -0.121 0.000 3.171 381 R HA 0.186 4.527 4.340 0.001 0.000 0.241 381 R C -1.424 174.790 176.300 -0.143 0.000 1.421 381 R CA -1.187 54.840 56.100 -0.121 0.000 1.444 381 R CB 0.883 31.102 30.300 -0.136 0.000 1.247 381 R HN 0.397 nan 8.270 nan 0.000 0.636 382 P HA -0.121 nan 4.420 nan 0.000 0.242 382 P C -0.695 176.351 177.300 -0.424 0.000 1.197 382 P CA 0.720 63.600 63.100 -0.367 0.000 0.765 382 P CB 0.308 31.715 31.700 -0.487 0.000 0.936 383 Y N 0.124 120.477 120.300 0.089 0.000 2.960 383 Y HA 0.210 4.760 4.550 0.001 0.000 0.343 383 Y C 0.630 176.656 175.900 0.210 0.000 1.106 383 Y CA -1.565 56.622 58.100 0.146 0.000 1.221 383 Y CB 0.289 38.859 38.460 0.184 0.000 1.232 383 Y HN -0.318 nan 8.280 nan 0.000 0.577 384 V N 2.046 122.109 119.914 0.249 0.000 2.585 384 V HA -0.074 4.047 4.120 0.001 0.000 0.296 384 V C 0.989 177.251 176.094 0.282 0.000 1.035 384 V CA -0.812 61.613 62.300 0.208 0.000 1.084 384 V CB 0.499 32.390 31.823 0.112 0.000 0.953 384 V HN 0.854 nan 8.190 nan 0.000 0.483 385 C N 8.549 128.056 119.300 0.344 0.000 2.665 385 C HA 0.177 4.638 4.460 0.001 0.000 0.416 385 C C 0.173 175.340 174.990 0.294 0.000 1.305 385 C CA -0.425 58.842 59.018 0.416 0.000 1.903 385 C CB 0.267 28.335 27.740 0.547 0.000 2.704 385 C HN 0.914 nan 8.230 nan 0.000 0.629 386 P HA 0.081 nan 4.420 nan 0.000 0.228 386 P C 0.236 177.562 177.300 0.042 0.000 1.166 386 P CA 0.451 63.622 63.100 0.118 0.000 0.812 386 P CB -0.087 31.629 31.700 0.026 0.000 0.857 387 F N 2.138 122.025 119.950 -0.105 0.000 2.612 387 F HA 0.007 4.535 4.527 0.001 0.000 0.389 387 F C 1.018 176.793 175.800 -0.042 0.000 1.055 387 F CA 0.079 57.978 58.000 -0.168 0.000 1.232 387 F CB -0.963 37.756 39.000 -0.468 0.000 1.044 387 F HN -0.143 nan 8.300 nan 0.000 0.560 388 D N 2.584 123.003 120.400 0.030 0.000 2.455 388 D HA 0.324 4.965 4.640 0.001 0.000 0.265 388 D C 0.888 177.248 176.300 0.100 0.000 1.284 388 D CA 1.854 55.881 54.000 0.044 0.000 0.944 388 D CB 0.035 40.836 40.800 0.003 0.000 1.121 388 D HN 0.835 nan 8.370 nan 0.000 0.525 389 G N 2.667 111.529 108.800 0.103 0.000 2.131 389 G HA2 -0.245 3.716 3.960 0.001 0.000 0.223 389 G HA3 -0.245 3.716 3.960 0.001 0.000 0.223 389 G C 0.147 175.135 174.900 0.146 0.000 0.990 389 G CA -0.155 45.010 45.100 0.107 0.000 0.671 389 G HN 0.716 nan 8.290 nan 0.000 0.521 390 C N 1.269 120.687 119.300 0.197 0.000 2.340 390 C HA 0.732 5.193 4.460 0.001 0.000 0.323 390 C C 0.870 175.982 174.990 0.203 0.000 1.260 390 C CA -0.257 58.908 59.018 0.245 0.000 1.464 390 C CB 0.323 28.313 27.740 0.416 0.000 2.156 390 C HN 0.482 nan 8.230 nan 0.000 0.476 391 N N 2.754 121.533 118.700 0.132 0.000 2.251 391 N HA 0.165 4.906 4.740 0.001 0.000 0.217 391 N C -0.433 175.078 175.510 0.002 0.000 1.124 391 N CA -0.175 52.917 53.050 0.069 0.000 0.843 391 N CB -0.211 38.297 38.487 0.035 0.000 1.024 391 N HN 0.573 nan 8.380 nan 0.000 0.501 392 K N 0.944 121.343 120.400 -0.001 0.000 2.368 392 K HA 0.202 4.523 4.320 0.001 0.000 0.282 392 K C -0.003 176.379 176.600 -0.363 0.000 1.035 392 K CA 0.122 56.255 56.287 -0.257 0.000 0.973 392 K CB 0.766 33.058 32.500 -0.346 0.000 0.957 392 K HN 0.153 nan 8.250 nan 0.000 0.474 393 K N 2.045 122.071 120.400 -0.623 0.000 2.295 393 K HA 0.582 4.903 4.320 0.001 0.000 0.239 393 K C -0.852 175.133 176.600 -1.025 0.000 0.991 393 K CA -0.814 55.204 56.287 -0.448 0.000 0.845 393 K CB 1.165 33.539 32.500 -0.210 0.000 1.197 393 K HN 0.240 nan 8.250 nan 0.000 0.441 394 F N -1.039 118.932 119.950 0.034 0.000 2.692 394 F HA 0.508 5.035 4.527 0.001 0.000 0.320 394 F C -0.163 175.698 175.800 0.102 0.000 1.123 394 F CA -1.052 56.988 58.000 0.067 0.000 0.961 394 F CB 1.796 40.859 39.000 0.106 0.000 1.383 394 F HN 0.548 nan 8.300 nan 0.000 0.483 395 A N 0.658 123.659 122.820 0.303 0.000 2.643 395 A HA 0.543 4.863 4.320 0.001 0.000 0.295 395 A C -0.636 177.140 177.584 0.320 0.000 1.065 395 A CA -0.053 52.087 52.037 0.171 0.000 0.986 395 A CB 0.046 19.057 19.000 0.019 0.000 1.212 395 A HN 0.606 nan 8.150 nan 0.000 0.516 396 Q N -0.839 119.283 119.800 0.536 0.000 2.429 396 Q HA 0.152 4.492 4.340 0.001 0.000 0.247 396 Q C -0.309 175.679 176.000 -0.019 0.000 0.915 396 Q CA -0.240 55.739 55.803 0.293 0.000 0.971 396 Q CB 1.802 30.628 28.738 0.146 0.000 1.468 396 Q HN 0.193 nan 8.270 nan 0.000 0.439 397 S N 0.614 116.034 115.700 -0.466 0.000 2.660 397 S HA -0.044 4.427 4.470 0.001 0.000 0.228 397 S C 1.141 175.553 174.600 -0.313 0.000 0.966 397 S CA 1.481 59.267 58.200 -0.690 0.000 0.940 397 S CB 0.122 62.831 63.200 -0.819 0.000 0.773 397 S HN 0.690 nan 8.310 nan 0.000 0.535 398 T N -0.190 114.257 114.554 -0.178 0.000 2.988 398 T HA 0.120 4.471 4.350 0.001 0.000 0.240 398 T C 1.631 176.251 174.700 -0.134 0.000 1.014 398 T CA 0.350 62.379 62.100 -0.118 0.000 1.155 398 T CB -0.605 68.230 68.868 -0.055 0.000 0.872 398 T HN 0.246 nan 8.240 nan 0.000 0.440 399 N N 1.411 120.054 118.700 -0.094 0.000 2.137 399 N HA -0.054 4.687 4.740 0.001 0.000 0.190 399 N C 1.731 176.942 175.510 -0.498 0.000 1.017 399 N CA 0.776 53.770 53.050 -0.094 0.000 0.859 399 N CB -0.391 38.172 38.487 0.127 0.000 1.002 399 N HN 0.239 nan 8.380 nan 0.000 0.428 400 L N 0.404 121.238 121.223 -0.649 0.000 2.102 400 L HA 0.027 4.368 4.340 0.001 0.000 0.202 400 L C 1.384 177.953 176.870 -0.501 0.000 1.076 400 L CA 1.653 55.816 54.840 -1.130 0.000 0.761 400 L CB -0.527 41.247 42.059 -0.475 0.000 0.921 400 L HN 0.015 nan 8.230 nan 0.000 0.444 401 K N 0.383 120.617 120.400 -0.277 0.000 2.155 401 K HA -0.087 4.234 4.320 0.001 0.000 0.203 401 K C 2.228 178.771 176.600 -0.096 0.000 1.052 401 K CA 1.496 57.704 56.287 -0.133 0.000 0.948 401 K CB -0.013 32.420 32.500 -0.111 0.000 0.728 401 K HN 0.548 nan 8.250 nan 0.000 0.448 402 S N -0.029 115.601 115.700 -0.116 0.000 2.402 402 S HA -0.204 4.266 4.470 0.001 0.000 0.229 402 S C 1.980 176.541 174.600 -0.065 0.000 1.021 402 S CA 1.262 59.418 58.200 -0.073 0.000 0.974 402 S CB -0.504 62.661 63.200 -0.059 0.000 0.800 402 S HN 0.475 nan 8.310 nan 0.000 0.484 403 H N 2.131 121.071 119.070 -0.218 0.000 2.289 403 H HA -0.010 4.547 4.556 0.001 0.000 0.296 403 H C 1.859 177.125 175.328 -0.103 0.000 1.091 403 H CA 2.082 58.021 56.048 -0.182 0.000 1.274 403 H CB -0.629 28.947 29.762 -0.310 0.000 1.364 403 H HN 0.361 nan 8.280 nan 0.000 0.490 404 I N 0.348 120.852 120.570 -0.111 0.000 2.145 404 I HA -0.341 3.829 4.170 0.001 0.000 0.244 404 I C 2.479 178.551 176.117 -0.076 0.000 1.075 404 I CA 1.600 62.879 61.300 -0.035 0.000 1.332 404 I CB -0.450 37.642 38.000 0.154 0.000 1.033 404 I HN 0.412 nan 8.210 nan 0.000 0.410 405 L N 0.517 121.705 121.223 -0.059 0.000 2.137 405 L HA -0.287 4.054 4.340 0.001 0.000 0.213 405 L C 2.793 179.609 176.870 -0.091 0.000 1.085 405 L CA 2.353 57.166 54.840 -0.045 0.000 0.760 405 L CB -0.850 41.184 42.059 -0.041 0.000 0.893 405 L HN 0.529 nan 8.230 nan 0.000 0.434 406 T N -4.657 109.786 114.554 -0.185 0.000 2.821 406 T HA -0.234 4.116 4.350 0.001 0.000 0.267 406 T C 1.872 176.395 174.700 -0.296 0.000 1.046 406 T CA 0.970 62.930 62.100 -0.234 0.000 1.139 406 T CB -0.473 68.225 68.868 -0.283 0.000 0.871 406 T HN 0.346 nan 8.240 nan 0.000 0.454 407 H N 2.172 120.973 119.070 -0.448 0.000 2.319 407 H HA 0.140 4.697 4.556 0.001 0.000 0.297 407 H C 1.922 177.132 175.328 -0.196 0.000 1.097 407 H CA 1.285 57.018 56.048 -0.525 0.000 1.285 407 H CB -0.947 28.063 29.762 -1.253 0.000 1.368 407 H HN 0.640 nan 8.280 nan 0.000 0.495 408 A N 0.000 122.851 122.820 0.051 0.000 2.254 408 A HA 0.000 4.321 4.320 0.001 0.000 0.244 408 A CA 0.000 52.085 52.037 0.080 0.000 0.836 408 A CB 0.000 19.044 19.000 0.073 0.000 0.831 408 A HN 0.000 nan 8.150 nan 0.000 0.486