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 3mvn_1_A DATA FIRST_RESID 317 DATA SEQUENCE RLEVKGVVNN ITVYDDFAHH PTAITATIDA LRAKVGQQRI LAVLEPRXXX DATA SEQUENCE XXXXXXKHEL ATSLQDADSV FIYQPXXXXW QVSEVLANLA QPAISADDVD DATA SEQUENCE ELVXRIVQQA KPNDHILIXS NGAFGGIHQK LLTALA 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 317 R HA 0.000 nan 4.340 nan 0.000 0.208 317 R C 0.000 176.255 176.300 -0.075 0.000 0.893 317 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 317 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 318 L N 1.302 122.476 121.223 -0.081 0.000 3.762 318 L HA -0.248 4.093 4.340 0.001 0.000 0.460 318 L C 0.212 177.142 176.870 0.100 0.000 1.255 318 L CA 0.836 55.676 54.840 -0.001 0.000 0.783 318 L CB -0.984 41.039 42.059 -0.059 0.000 1.600 318 L HN 0.703 nan 8.230 nan 0.000 0.862 319 E N 0.362 120.567 120.200 0.007 0.000 2.290 319 E HA 0.326 4.676 4.350 0.001 0.000 0.277 319 E C -0.063 176.538 176.600 0.001 0.000 1.035 319 E CA -0.607 55.781 56.400 -0.019 0.000 0.873 319 E CB 1.051 30.684 29.700 -0.112 0.000 1.029 319 E HN 0.179 nan 8.360 nan 0.000 0.419 320 V N 6.812 126.705 119.914 -0.035 0.000 2.439 320 V HA 0.010 4.130 4.120 0.001 0.000 0.271 320 V C 0.995 176.984 176.094 -0.175 0.000 1.040 320 V CA -0.061 62.123 62.300 -0.194 0.000 1.002 320 V CB 0.945 32.647 31.823 -0.201 0.000 1.000 320 V HN 0.691 nan 8.190 nan 0.000 0.477 321 K N 3.360 123.636 120.400 -0.207 0.000 2.323 321 K HA 0.336 4.657 4.320 0.001 0.000 0.197 321 K C 0.769 177.306 176.600 -0.105 0.000 1.043 321 K CA 0.754 56.944 56.287 -0.162 0.000 0.997 321 K CB 0.694 33.072 32.500 -0.204 0.000 0.807 321 K HN 0.848 nan 8.250 nan 0.000 0.497 322 G N -0.421 108.291 108.800 -0.148 0.000 2.328 322 G HA2 0.363 4.323 3.960 0.001 0.000 0.295 322 G HA3 0.363 4.323 3.960 0.001 0.000 0.295 322 G C -1.848 172.960 174.900 -0.153 0.000 1.413 322 G CA -0.741 44.290 45.100 -0.115 0.000 0.817 322 G HN -0.167 nan 8.290 nan 0.000 0.546 323 V N -0.157 119.688 119.914 -0.115 0.000 2.569 323 V HA 0.744 4.865 4.120 0.001 0.000 0.301 323 V C -0.670 175.373 176.094 -0.084 0.000 1.044 323 V CA -0.812 61.419 62.300 -0.114 0.000 0.874 323 V CB 1.367 33.128 31.823 -0.103 0.000 1.002 323 V HN 1.296 nan 8.190 nan 0.000 0.424 324 V N 5.078 124.942 119.914 -0.083 0.000 2.577 324 V HA 0.559 4.680 4.120 0.001 0.000 0.303 324 V C 0.461 176.517 176.094 -0.064 0.000 1.042 324 V CA 0.082 62.342 62.300 -0.066 0.000 0.872 324 V CB 1.342 33.128 31.823 -0.063 0.000 0.998 324 V HN 1.070 nan 8.190 nan 0.000 0.423 325 N N 4.909 123.578 118.700 -0.052 0.000 2.721 325 N HA -0.223 4.518 4.740 0.001 0.000 0.249 325 N C 0.524 176.002 175.510 -0.054 0.000 1.072 325 N CA 0.877 53.899 53.050 -0.046 0.000 0.710 325 N CB -0.645 37.817 38.487 -0.042 0.000 0.993 325 N HN 1.027 nan 8.380 nan 0.000 0.547 326 N N -0.943 117.721 118.700 -0.060 0.000 2.708 326 N HA -0.183 4.557 4.740 0.001 0.000 0.251 326 N C -1.141 174.302 175.510 -0.111 0.000 1.123 326 N CA 1.583 54.590 53.050 -0.071 0.000 0.739 326 N CB -0.663 37.794 38.487 -0.050 0.000 1.113 326 N HN 0.549 nan 8.380 nan 0.000 0.561 327 I N 0.301 120.800 120.570 -0.117 0.000 2.339 327 I HA 0.217 4.388 4.170 0.001 0.000 0.290 327 I C 0.265 176.280 176.117 -0.169 0.000 0.994 327 I CA -0.490 60.720 61.300 -0.150 0.000 1.191 327 I CB 1.674 39.611 38.000 -0.105 0.000 1.343 327 I HN -0.102 nan 8.210 nan 0.000 0.458 328 T N 5.763 120.181 114.554 -0.227 0.000 2.799 328 T HA 0.442 4.792 4.350 0.001 0.000 0.286 328 T C -0.106 174.433 174.700 -0.268 0.000 0.973 328 T CA -0.460 61.471 62.100 -0.282 0.000 1.035 328 T CB 1.601 70.279 68.868 -0.317 0.000 0.932 328 T HN 0.177 nan 8.240 nan 0.000 0.469 329 V N 4.354 124.070 119.914 -0.330 0.000 2.417 329 V HA 0.478 4.598 4.120 0.001 0.000 0.291 329 V C -1.101 174.815 176.094 -0.297 0.000 1.024 329 V CA -0.861 61.330 62.300 -0.181 0.000 0.861 329 V CB 0.583 32.346 31.823 -0.099 0.000 0.985 329 V HN 0.818 nan 8.190 nan 0.000 0.436 330 Y N 1.629 121.913 120.300 -0.027 0.000 2.485 330 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 330 Y C -0.145 175.708 175.900 -0.078 0.000 0.998 330 Y CA -1.064 57.006 58.100 -0.051 0.000 1.059 330 Y CB 1.825 40.272 38.460 -0.022 0.000 1.234 330 Y HN 0.488 nan 8.280 nan 0.000 0.461 331 D N 1.290 121.703 120.400 0.022 0.000 2.248 331 D HA 0.363 5.003 4.640 0.001 0.000 0.246 331 D C -1.402 174.820 176.300 -0.130 0.000 1.027 331 D CA -0.374 53.590 54.000 -0.060 0.000 0.853 331 D CB 2.136 42.832 40.800 -0.173 0.000 1.243 331 D HN 0.615 nan 8.370 nan 0.000 0.462 332 D N -0.088 120.242 120.400 -0.116 0.000 2.753 332 D HA 0.262 4.902 4.640 0.001 0.000 0.224 332 D C -0.107 176.146 176.300 -0.078 0.000 1.213 332 D CA -0.521 53.355 54.000 -0.207 0.000 0.833 332 D CB 0.977 41.732 40.800 -0.076 0.000 1.607 332 D HN 0.021 nan 8.370 nan 0.000 0.463 333 F N 1.265 121.269 119.950 0.090 0.000 2.780 333 F HA 0.325 4.852 4.527 0.000 0.000 0.299 333 F C 1.435 177.359 175.800 0.207 0.000 1.146 333 F CA -0.143 57.932 58.000 0.126 0.000 1.428 333 F CB -0.843 38.224 39.000 0.112 0.000 1.115 333 F HN 0.281 nan 8.300 nan 0.000 0.583 334 A N 1.086 124.060 122.820 0.257 0.000 2.546 334 A HA 0.196 4.516 4.320 0.001 0.000 0.243 334 A C 0.812 178.503 177.584 0.178 0.000 1.063 334 A CA 0.469 52.593 52.037 0.146 0.000 0.757 334 A CB -0.435 18.608 19.000 0.073 0.000 0.991 334 A HN 0.627 nan 8.150 nan 0.000 0.503 335 H N 1.100 120.147 119.070 -0.038 0.000 3.627 335 H HA 0.203 4.760 4.556 0.001 0.000 0.262 335 H C -0.758 174.442 175.328 -0.214 0.000 1.166 335 H CA -0.293 55.687 56.048 -0.114 0.000 1.122 335 H CB -0.317 29.348 29.762 -0.161 0.000 1.787 335 H HN 0.722 nan 8.280 nan 0.000 0.783 336 H N 1.341 120.296 119.070 -0.193 0.000 2.529 336 H HA 0.246 4.802 4.556 0.000 0.000 0.348 336 H C -1.772 173.525 175.328 -0.052 0.000 1.152 336 H CA -2.082 53.902 56.048 -0.106 0.000 1.202 336 H CB 2.379 32.042 29.762 -0.166 0.000 1.562 336 H HN -0.058 nan 8.280 nan 0.000 0.515 337 P HA -0.199 nan 4.420 nan 0.000 0.217 337 P C 1.316 178.627 177.300 0.017 0.000 1.162 337 P CA 2.216 65.337 63.100 0.035 0.000 0.901 337 P CB 0.137 31.838 31.700 0.002 0.000 0.793 338 T N -0.796 113.765 114.554 0.012 0.000 2.684 338 T HA -0.189 4.161 4.350 0.001 0.000 0.267 338 T C 1.867 176.570 174.700 0.006 0.000 1.036 338 T CA 1.859 63.959 62.100 -0.001 0.000 1.148 338 T CB -1.012 67.850 68.868 -0.010 0.000 0.863 338 T HN 0.097 nan 8.240 nan 0.000 0.436 339 A N 0.702 123.532 122.820 0.017 0.000 1.929 339 A HA 0.063 4.383 4.320 0.001 0.000 0.216 339 A C 2.280 179.873 177.584 0.014 0.000 1.176 339 A CA 0.943 52.988 52.037 0.014 0.000 0.628 339 A CB -0.697 18.308 19.000 0.009 0.000 0.816 339 A HN 0.517 nan 8.150 nan 0.000 0.444 340 I N -0.417 120.165 120.570 0.021 0.000 2.226 340 I HA -0.240 3.930 4.170 0.001 0.000 0.245 340 I C 2.616 178.741 176.117 0.013 0.000 1.100 340 I CA 1.758 63.075 61.300 0.029 0.000 1.374 340 I CB -0.599 37.428 38.000 0.046 0.000 1.057 340 I HN 0.239 nan 8.210 nan 0.000 0.413 341 T N 0.716 115.273 114.554 0.004 0.000 2.652 341 T HA -0.211 4.139 4.350 0.001 0.000 0.267 341 T C 2.067 176.759 174.700 -0.013 0.000 1.039 341 T CA 1.635 63.731 62.100 -0.008 0.000 1.153 341 T CB -0.397 68.463 68.868 -0.014 0.000 0.863 341 T HN 0.492 nan 8.240 nan 0.000 0.428 342 A N 1.150 123.964 122.820 -0.010 0.000 1.908 342 A HA -0.147 4.174 4.320 0.001 0.000 0.218 342 A C 2.569 180.139 177.584 -0.023 0.000 1.181 342 A CA 2.221 54.249 52.037 -0.015 0.000 0.627 342 A CB -1.271 17.724 19.000 -0.008 0.000 0.818 342 A HN 0.491 nan 8.150 nan 0.000 0.445 343 T N 0.246 114.788 114.554 -0.019 0.000 2.737 343 T HA -0.074 4.277 4.350 0.001 0.000 0.265 343 T C 1.807 176.472 174.700 -0.058 0.000 1.038 343 T CA 1.505 63.584 62.100 -0.035 0.000 1.144 343 T CB -0.400 68.457 68.868 -0.018 0.000 0.866 343 T HN 0.421 nan 8.240 nan 0.000 0.434 344 I N 1.137 121.683 120.570 -0.041 0.000 2.226 344 I HA -0.175 3.996 4.170 0.001 0.000 0.245 344 I C 2.455 178.535 176.117 -0.061 0.000 1.100 344 I CA 1.328 62.598 61.300 -0.050 0.000 1.374 344 I CB -0.332 37.656 38.000 -0.021 0.000 1.057 344 I HN 0.186 nan 8.210 nan 0.000 0.413 345 D N 0.863 121.235 120.400 -0.047 0.000 2.117 345 D HA -0.156 4.485 4.640 0.001 0.000 0.197 345 D C 2.178 178.442 176.300 -0.059 0.000 0.987 345 D CA 1.446 55.418 54.000 -0.047 0.000 0.829 345 D CB 0.078 40.858 40.800 -0.034 0.000 0.961 345 D HN 0.299 nan 8.370 nan 0.000 0.460 346 A N -0.138 122.644 122.820 -0.063 0.000 1.930 346 A HA -0.086 4.235 4.320 0.001 0.000 0.217 346 A C 2.081 179.601 177.584 -0.106 0.000 1.175 346 A CA 1.074 53.069 52.037 -0.071 0.000 0.627 346 A CB -0.700 18.263 19.000 -0.061 0.000 0.815 346 A HN 0.364 nan 8.150 nan 0.000 0.443 347 L N -0.465 120.671 121.223 -0.146 0.000 2.072 347 L HA -0.024 4.317 4.340 0.001 0.000 0.205 347 L C 2.353 179.106 176.870 -0.195 0.000 1.079 347 L CA 2.195 56.900 54.840 -0.226 0.000 0.752 347 L CB -0.667 41.209 42.059 -0.304 0.000 0.906 347 L HN 0.366 nan 8.230 nan 0.000 0.436 348 R N 0.368 120.786 120.500 -0.137 0.000 2.091 348 R HA -0.104 4.236 4.340 0.001 0.000 0.238 348 R C 2.149 178.395 176.300 -0.091 0.000 1.136 348 R CA 1.697 57.734 56.100 -0.106 0.000 0.959 348 R CB -1.001 29.259 30.300 -0.068 0.000 0.856 348 R HN 0.466 nan 8.270 nan 0.000 0.437 349 A N -0.148 122.624 122.820 -0.079 0.000 1.978 349 A HA -0.184 4.136 4.320 0.001 0.000 0.220 349 A C 1.920 179.466 177.584 -0.063 0.000 1.170 349 A CA 1.969 53.970 52.037 -0.060 0.000 0.636 349 A CB -0.315 18.655 19.000 -0.050 0.000 0.810 349 A HN 0.297 nan 8.150 nan 0.000 0.448 350 K N -1.162 119.184 120.400 -0.090 0.000 2.276 350 K HA 0.077 4.398 4.320 0.001 0.000 0.198 350 K C 1.681 178.217 176.600 -0.106 0.000 1.052 350 K CA 1.090 57.328 56.287 -0.083 0.000 0.984 350 K CB 0.149 32.599 32.500 -0.083 0.000 0.836 350 K HN 0.446 nan 8.250 nan 0.000 0.490 351 V N -2.993 116.813 119.914 -0.181 0.000 3.590 351 V HA 0.371 4.492 4.120 0.001 0.000 0.265 351 V C 1.125 177.159 176.094 -0.100 0.000 1.239 351 V CA 0.585 62.745 62.300 -0.234 0.000 1.117 351 V CB -0.580 30.882 31.823 -0.602 0.000 0.818 351 V HN 0.315 nan 8.190 nan 0.000 0.451 352 G N 2.066 110.821 108.800 -0.074 0.000 2.583 352 G HA2 -0.414 3.547 3.960 0.001 0.000 0.292 352 G HA3 -0.414 3.547 3.960 0.001 0.000 0.292 352 G C 0.882 175.770 174.900 -0.019 0.000 1.203 352 G CA 0.864 45.944 45.100 -0.033 0.000 0.987 352 G HN 1.013 nan 8.290 nan 0.000 0.554 353 Q N 1.371 121.173 119.800 0.003 0.000 2.482 353 Q HA 0.066 4.406 4.340 0.001 0.000 0.209 353 Q C 1.144 177.169 176.000 0.041 0.000 0.961 353 Q CA 1.111 56.925 55.803 0.017 0.000 0.945 353 Q CB -0.088 28.662 28.738 0.019 0.000 1.012 353 Q HN 0.796 nan 8.270 nan 0.000 0.515 354 Q N 1.500 121.336 119.800 0.060 0.000 2.421 354 Q HA 0.211 4.551 4.340 0.001 0.000 0.255 354 Q C -0.403 175.688 176.000 0.151 0.000 1.013 354 Q CA -0.122 55.762 55.803 0.135 0.000 0.895 354 Q CB 0.751 29.642 28.738 0.255 0.000 1.271 354 Q HN 0.171 nan 8.270 nan 0.000 0.460 355 R N 1.567 122.177 120.500 0.183 0.000 2.389 355 R HA 0.279 4.619 4.340 0.001 0.000 0.295 355 R C -0.290 176.132 176.300 0.204 0.000 1.075 355 R CA -0.078 56.111 56.100 0.149 0.000 1.005 355 R CB 0.352 30.722 30.300 0.118 0.000 0.987 355 R HN 0.497 nan 8.270 nan 0.000 0.452 356 I N 4.477 125.129 120.570 0.136 0.000 2.312 356 I HA 0.127 4.297 4.170 0.001 0.000 0.290 356 I C -0.559 175.649 176.117 0.151 0.000 1.008 356 I CA -0.799 60.580 61.300 0.133 0.000 1.226 356 I CB 1.105 39.136 38.000 0.052 0.000 1.371 356 I HN 0.221 nan 8.210 nan 0.000 0.468 357 L N 7.034 128.373 121.223 0.193 0.000 2.272 357 L HA 0.463 4.803 4.340 0.001 0.000 0.284 357 L C 0.439 177.468 176.870 0.265 0.000 1.045 357 L CA -0.094 54.913 54.840 0.277 0.000 0.842 357 L CB 1.095 43.321 42.059 0.278 0.000 1.224 357 L HN 0.610 nan 8.230 nan 0.000 0.430 358 A N 4.030 127.015 122.820 0.275 0.000 2.320 358 A HA 0.703 5.023 4.320 0.001 0.000 0.287 358 A C -0.406 177.378 177.584 0.334 0.000 1.181 358 A CA -0.391 51.784 52.037 0.230 0.000 0.831 358 A CB 0.524 19.616 19.000 0.154 0.000 1.102 358 A HN 0.382 nan 8.150 nan 0.000 0.513 359 V N 4.391 124.472 119.914 0.278 0.000 2.349 359 V HA 0.389 4.510 4.120 0.001 0.000 0.284 359 V C -0.689 175.638 176.094 0.388 0.000 1.014 359 V CA -0.377 62.117 62.300 0.323 0.000 0.826 359 V CB 0.928 32.835 31.823 0.140 0.000 1.009 359 V HN 0.800 nan 8.190 nan 0.000 0.431 360 L N 4.062 125.520 121.223 0.393 0.000 2.341 360 L HA 0.636 4.977 4.340 0.001 0.000 0.278 360 L C -0.172 176.828 176.870 0.216 0.000 1.005 360 L CA -0.082 54.936 54.840 0.297 0.000 0.818 360 L CB 1.854 44.044 42.059 0.219 0.000 1.259 360 L HN 0.769 nan 8.230 nan 0.000 0.418 361 E N 6.432 126.611 120.200 -0.034 0.000 2.101 361 E HA 0.464 4.814 4.350 0.001 0.000 0.260 361 E C -2.486 174.063 176.600 -0.085 0.000 0.897 361 E CA -2.018 54.219 56.400 -0.272 0.000 0.744 361 E CB 1.056 30.218 29.700 -0.896 0.000 1.140 361 E HN 0.429 nan 8.360 nan 0.000 0.419 362 P HA 0.227 nan 4.420 nan 0.000 0.276 362 P C -0.732 176.591 177.300 0.038 0.000 1.244 362 P CA -0.590 62.573 63.100 0.104 0.000 0.801 362 P CB 0.795 32.645 31.700 0.250 0.000 1.006 374 H N 2.434 121.457 119.070 -0.079 0.000 2.357 374 H HA 0.080 4.636 4.556 0.000 0.000 0.301 374 H C 1.348 176.651 175.328 -0.041 0.000 1.082 374 H CA 2.195 58.215 56.048 -0.047 0.000 1.342 374 H CB 0.300 30.039 29.762 -0.038 0.000 1.389 374 H HN 0.254 nan 8.280 nan 0.000 0.511 375 E N -0.516 119.641 120.200 -0.073 0.000 2.118 375 E HA -0.167 4.183 4.350 0.001 0.000 0.195 375 E C 2.123 178.671 176.600 -0.087 0.000 0.992 375 E CA 1.066 57.396 56.400 -0.116 0.000 0.804 375 E CB -0.133 29.520 29.700 -0.078 0.000 0.741 375 E HN 0.283 nan 8.360 nan 0.000 0.458 376 L N 1.036 122.224 121.223 -0.058 0.000 2.027 376 L HA -0.104 4.236 4.340 0.001 0.000 0.206 376 L C 2.249 179.119 176.870 0.001 0.000 1.074 376 L CA 1.994 56.825 54.840 -0.016 0.000 0.745 376 L CB -0.751 41.303 42.059 -0.008 0.000 0.898 376 L HN 0.033 nan 8.230 nan 0.000 0.433 377 A N -1.429 121.395 122.820 0.006 0.000 1.892 377 A HA -0.265 4.055 4.320 0.001 0.000 0.218 377 A C 2.278 179.841 177.584 -0.034 0.000 1.188 377 A CA 2.583 54.632 52.037 0.021 0.000 0.631 377 A CB -1.368 17.684 19.000 0.086 0.000 0.822 377 A HN 0.520 nan 8.150 nan 0.000 0.447 378 T N 0.610 115.087 114.554 -0.128 0.000 2.759 378 T HA -0.168 4.183 4.350 0.001 0.000 0.269 378 T C 2.251 176.908 174.700 -0.071 0.000 1.042 378 T CA 2.004 64.018 62.100 -0.144 0.000 1.140 378 T CB -0.480 68.242 68.868 -0.242 0.000 0.864 378 T HN 0.837 nan 8.240 nan 0.000 0.455 379 S N 1.222 116.892 115.700 -0.049 0.000 2.447 379 S HA 0.055 4.525 4.470 0.001 0.000 0.233 379 S C 1.744 176.345 174.600 0.001 0.000 1.006 379 S CA 0.696 58.884 58.200 -0.019 0.000 0.957 379 S CB -0.530 62.669 63.200 -0.002 0.000 0.773 379 S HN 0.474 nan 8.310 nan 0.000 0.507 380 L N 1.470 122.699 121.223 0.009 0.000 2.607 380 L HA 0.198 4.538 4.340 0.001 0.000 0.228 380 L C 2.626 179.504 176.870 0.015 0.000 1.123 380 L CA 0.181 55.036 54.840 0.026 0.000 0.890 380 L CB -0.258 41.829 42.059 0.047 0.000 1.103 380 L HN 0.492 nan 8.230 nan 0.000 0.468 381 Q N -0.373 119.427 119.800 -0.000 0.000 2.291 381 Q HA -0.240 4.101 4.340 0.001 0.000 0.205 381 Q C 1.218 177.218 176.000 0.000 0.000 0.970 381 Q CA 1.806 57.608 55.803 -0.002 0.000 0.876 381 Q CB -0.224 28.507 28.738 -0.012 0.000 0.935 381 Q HN 0.316 nan 8.270 nan 0.000 0.455 382 D N 0.860 121.260 120.400 -0.001 0.000 2.347 382 D HA 0.112 4.752 4.640 0.001 0.000 0.215 382 D C -0.126 176.179 176.300 0.008 0.000 0.976 382 D CA 0.497 54.497 54.000 -0.001 0.000 0.884 382 D CB 0.138 40.932 40.800 -0.009 0.000 0.915 382 D HN 0.458 nan 8.370 nan 0.000 0.526 383 A N 0.359 123.189 122.820 0.017 0.000 2.401 383 A HA 0.123 4.443 4.320 0.001 0.000 0.259 383 A C 1.024 178.627 177.584 0.032 0.000 1.103 383 A CA -0.316 51.741 52.037 0.034 0.000 0.789 383 A CB 0.411 19.444 19.000 0.055 0.000 1.035 383 A HN 0.155 nan 8.150 nan 0.000 0.491 384 D N 0.516 120.944 120.400 0.047 0.000 2.178 384 D HA -0.032 4.608 4.640 0.001 0.000 0.202 384 D C 0.474 176.792 176.300 0.030 0.000 0.974 384 D CA 1.776 55.802 54.000 0.042 0.000 0.841 384 D CB 0.322 41.158 40.800 0.060 0.000 0.953 384 D HN 0.423 nan 8.370 nan 0.000 0.478 385 S N -0.353 115.373 115.700 0.043 0.000 2.536 385 S HA 0.426 4.897 4.470 0.001 0.000 0.271 385 S C -1.315 173.239 174.600 -0.076 0.000 1.134 385 S CA -0.705 57.467 58.200 -0.048 0.000 0.897 385 S CB 1.963 65.171 63.200 0.014 0.000 1.094 385 S HN -0.176 nan 8.310 nan 0.000 0.473 386 V N 4.543 124.271 119.914 -0.310 0.000 2.540 386 V HA 0.666 4.786 4.120 0.001 0.000 0.302 386 V C -1.420 174.393 176.094 -0.468 0.000 1.035 386 V CA -0.501 61.690 62.300 -0.182 0.000 0.873 386 V CB 1.377 33.163 31.823 -0.062 0.000 0.992 386 V HN 0.830 nan 8.190 nan 0.000 0.428 387 F N 4.896 124.907 119.950 0.102 0.000 2.536 387 F HA 0.670 5.197 4.527 0.000 0.000 0.322 387 F C -0.151 175.749 175.800 0.166 0.000 1.144 387 F CA -0.531 57.541 58.000 0.120 0.000 0.924 387 F CB 1.658 40.725 39.000 0.111 0.000 1.181 387 F HN 0.189 nan 8.300 nan 0.000 0.438 388 I N 3.316 124.065 120.570 0.299 0.000 2.465 388 I HA 0.242 4.413 4.170 0.001 0.000 0.291 388 I C -1.189 175.090 176.117 0.271 0.000 1.014 388 I CA -1.153 60.304 61.300 0.263 0.000 1.093 388 I CB 1.966 40.065 38.000 0.164 0.000 1.267 388 I HN 0.516 nan 8.210 nan 0.000 0.431 389 Y N 6.281 126.684 120.300 0.171 0.000 2.336 389 Y HA 0.305 4.855 4.550 -0.000 0.000 0.335 389 Y C -0.133 175.747 175.900 -0.033 0.000 1.046 389 Y CA -0.697 57.474 58.100 0.118 0.000 1.198 389 Y CB 0.954 39.522 38.460 0.180 0.000 1.182 389 Y HN 0.533 nan 8.280 nan 0.000 0.502 390 Q N 8.259 127.658 119.800 -0.669 0.000 2.431 390 Q HA 0.513 4.853 4.340 0.001 0.000 0.249 390 Q C -2.888 172.556 176.000 -0.927 0.000 1.025 390 Q CA -2.095 53.318 55.803 -0.651 0.000 0.835 390 Q CB 1.460 29.955 28.738 -0.404 0.000 1.207 390 Q HN 0.382 nan 8.270 nan 0.000 0.490 397 Q N 1.324 121.359 119.800 0.391 0.000 2.331 397 Q HA 0.382 4.722 4.340 0.001 0.000 0.257 397 Q C 0.557 176.752 176.000 0.325 0.000 0.957 397 Q CA -0.264 55.664 55.803 0.208 0.000 0.923 397 Q CB 2.156 30.984 28.738 0.150 0.000 1.212 397 Q HN 0.397 nan 8.270 nan 0.000 0.443 398 V N 2.179 122.174 119.914 0.135 0.000 2.667 398 V HA -0.221 3.899 4.120 0.001 0.000 0.252 398 V C 2.013 178.202 176.094 0.158 0.000 1.065 398 V CA 1.933 64.342 62.300 0.182 0.000 1.083 398 V CB -0.425 31.398 31.823 0.000 0.000 0.692 398 V HN 0.921 nan 8.190 nan 0.000 0.468 399 S N 0.336 116.096 115.700 0.100 0.000 2.399 399 S HA -0.247 4.224 4.470 0.001 0.000 0.231 399 S C 1.734 176.382 174.600 0.080 0.000 1.022 399 S CA 1.642 59.885 58.200 0.071 0.000 0.983 399 S CB -0.423 62.805 63.200 0.046 0.000 0.803 399 S HN 0.743 nan 8.310 nan 0.000 0.480 400 E N 0.792 121.055 120.200 0.105 0.000 2.107 400 E HA -0.030 4.320 4.350 0.001 0.000 0.191 400 E C 2.150 178.803 176.600 0.087 0.000 0.982 400 E CA 1.108 57.557 56.400 0.082 0.000 0.809 400 E CB -0.318 29.431 29.700 0.081 0.000 0.756 400 E HN 0.431 nan 8.360 nan 0.000 0.459 401 V N 1.655 121.649 119.914 0.133 0.000 2.358 401 V HA -0.228 3.892 4.120 0.001 0.000 0.246 401 V C 2.252 178.406 176.094 0.101 0.000 1.047 401 V CA 1.442 63.818 62.300 0.126 0.000 1.035 401 V CB -0.372 31.566 31.823 0.191 0.000 0.658 401 V HN 0.254 nan 8.190 nan 0.000 0.452 402 L N 0.141 121.418 121.223 0.091 0.000 2.313 402 L HA -0.001 4.339 4.340 0.001 0.000 0.214 402 L C 2.662 179.557 176.870 0.040 0.000 1.119 402 L CA 0.974 55.848 54.840 0.057 0.000 0.809 402 L CB -0.814 41.270 42.059 0.042 0.000 0.933 402 L HN 0.333 nan 8.230 nan 0.000 0.449 403 A N 0.593 123.438 122.820 0.042 0.000 2.032 403 A HA -0.212 4.109 4.320 0.001 0.000 0.221 403 A C 1.923 179.524 177.584 0.028 0.000 1.165 403 A CA 1.735 53.788 52.037 0.027 0.000 0.645 403 A CB -0.491 18.522 19.000 0.021 0.000 0.807 403 A HN 0.495 nan 8.150 nan 0.000 0.453 404 N N -0.636 118.094 118.700 0.049 0.000 2.422 404 N HA 0.108 4.849 4.740 0.001 0.000 0.181 404 N C -0.098 175.446 175.510 0.056 0.000 1.080 404 N CA 0.346 53.436 53.050 0.067 0.000 0.893 404 N CB 0.105 38.678 38.487 0.144 0.000 0.973 404 N HN 0.428 nan 8.380 nan 0.000 0.456 405 L N 0.470 121.716 121.223 0.038 0.000 2.282 405 L HA 0.406 4.747 4.340 0.001 0.000 0.288 405 L C 0.982 177.857 176.870 0.008 0.000 1.033 405 L CA -0.468 54.385 54.840 0.021 0.000 0.807 405 L CB 1.775 43.842 42.059 0.013 0.000 1.209 405 L HN -0.106 nan 8.230 nan 0.000 0.423 406 A N 2.415 125.239 122.820 0.005 0.000 2.252 406 A HA 0.085 4.405 4.320 0.001 0.000 0.213 406 A C 0.887 178.466 177.584 -0.008 0.000 1.188 406 A CA -0.141 51.896 52.037 -0.000 0.000 0.863 406 A CB 0.061 19.064 19.000 0.005 0.000 0.893 406 A HN 0.736 nan 8.150 nan 0.000 0.495 407 Q N 0.666 120.459 119.800 -0.012 0.000 2.492 407 Q HA 0.219 4.559 4.340 0.001 0.000 0.238 407 Q C -2.638 173.334 176.000 -0.046 0.000 1.045 407 Q CA -1.567 54.223 55.803 -0.021 0.000 0.934 407 Q CB -0.756 27.972 28.738 -0.017 0.000 1.276 407 Q HN 0.050 nan 8.270 nan 0.000 0.521 408 P HA 0.153 nan 4.420 nan 0.000 0.263 408 P C -1.409 175.778 177.300 -0.187 0.000 1.195 408 P CA 0.523 63.559 63.100 -0.107 0.000 0.762 408 P CB 0.384 32.022 31.700 -0.104 0.000 0.799 409 A N 4.094 126.812 122.820 -0.171 0.000 2.408 409 A HA 0.745 5.065 4.320 0.001 0.000 0.295 409 A C -1.184 176.310 177.584 -0.149 0.000 1.040 409 A CA -0.537 51.390 52.037 -0.184 0.000 0.707 409 A CB 0.864 19.816 19.000 -0.081 0.000 1.235 409 A HN 0.548 nan 8.150 nan 0.000 0.418 410 I N 1.835 122.294 120.570 -0.185 0.000 2.802 410 I HA 0.653 4.824 4.170 0.001 0.000 0.298 410 I C -0.088 176.049 176.117 0.034 0.000 1.176 410 I CA -0.197 61.065 61.300 -0.063 0.000 1.025 410 I CB 2.424 40.394 38.000 -0.049 0.000 1.243 410 I HN 0.789 nan 8.210 nan 0.000 0.424 411 S N 5.553 121.290 115.700 0.061 0.000 2.568 411 S HA 0.975 5.445 4.470 0.001 0.000 0.302 411 S C -0.759 173.900 174.600 0.099 0.000 1.082 411 S CA -0.491 57.761 58.200 0.087 0.000 1.009 411 S CB 2.033 65.254 63.200 0.035 0.000 1.069 411 S HN 0.931 nan 8.310 nan 0.000 0.500 412 A N 1.160 124.055 122.820 0.125 0.000 2.515 412 A HA 0.675 4.995 4.320 0.001 0.000 0.298 412 A C -0.489 177.139 177.584 0.074 0.000 1.059 412 A CA -0.655 51.459 52.037 0.128 0.000 0.698 412 A CB 1.363 20.483 19.000 0.200 0.000 1.289 412 A HN 0.910 nan 8.150 nan 0.000 0.404 413 D N -0.068 120.352 120.400 0.033 0.000 2.368 413 D HA 0.259 4.899 4.640 0.001 0.000 0.218 413 D C -0.303 176.088 176.300 0.151 0.000 1.112 413 D CA 0.292 54.246 54.000 -0.076 0.000 0.834 413 D CB 0.373 41.114 40.800 -0.099 0.000 0.953 413 D HN 0.440 nan 8.370 nan 0.000 0.505 414 D N -1.170 119.425 120.400 0.325 0.000 2.990 414 D HA 0.180 4.820 4.640 0.001 0.000 0.227 414 D C 0.755 177.217 176.300 0.271 0.000 1.249 414 D CA -0.783 53.404 54.000 0.313 0.000 0.891 414 D CB 2.272 43.159 40.800 0.145 0.000 1.647 414 D HN -0.243 nan 8.370 nan 0.000 0.530 415 V N 2.846 122.835 119.914 0.125 0.000 2.358 415 V HA -0.152 3.968 4.120 0.001 0.000 0.246 415 V C 1.525 177.595 176.094 -0.040 0.000 1.047 415 V CA 1.674 63.950 62.300 -0.041 0.000 1.035 415 V CB -0.387 31.340 31.823 -0.160 0.000 0.658 415 V HN 0.694 nan 8.190 nan 0.000 0.452 416 D N -0.114 120.274 120.400 -0.019 0.000 2.117 416 D HA -0.168 4.472 4.640 0.001 0.000 0.197 416 D C 2.197 178.491 176.300 -0.009 0.000 0.987 416 D CA 1.281 55.263 54.000 -0.030 0.000 0.829 416 D CB -0.111 40.677 40.800 -0.020 0.000 0.961 416 D HN 0.568 nan 8.370 nan 0.000 0.460 417 E N 0.195 120.414 120.200 0.031 0.000 2.077 417 E HA -0.167 4.183 4.350 0.001 0.000 0.193 417 E C 2.143 178.776 176.600 0.055 0.000 0.989 417 E CA 0.359 56.787 56.400 0.048 0.000 0.800 417 E CB -0.089 29.655 29.700 0.073 0.000 0.746 417 E HN 0.091 nan 8.360 nan 0.000 0.452 418 L N 0.992 122.260 121.223 0.076 0.000 2.046 418 L HA -0.097 4.243 4.340 0.001 0.000 0.208 418 L C 1.139 177.974 176.870 -0.058 0.000 1.077 418 L CA 1.128 56.012 54.840 0.075 0.000 0.747 418 L CB -0.146 41.996 42.059 0.138 0.000 0.896 418 L HN -0.145 nan 8.230 nan 0.000 0.432 422 I N 1.403 121.843 120.570 -0.218 0.000 2.179 422 I HA -0.199 3.972 4.170 0.001 0.000 0.242 422 I C 2.286 178.298 176.117 -0.176 0.000 1.088 422 I CA 1.536 62.539 61.300 -0.494 0.000 1.357 422 I CB -0.221 37.372 38.000 -0.678 0.000 1.051 422 I HN -0.126 nan 8.210 nan 0.000 0.409 423 V N 0.289 120.133 119.914 -0.116 0.000 2.626 423 V HA -0.262 3.858 4.120 0.001 0.000 0.252 423 V C 2.345 178.429 176.094 -0.017 0.000 1.067 423 V CA 1.629 63.890 62.300 -0.066 0.000 1.081 423 V CB -0.639 31.147 31.823 -0.061 0.000 0.686 423 V HN 0.480 nan 8.190 nan 0.000 0.468 424 Q N -0.807 119.001 119.800 0.013 0.000 2.224 424 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 424 Q C 2.129 178.167 176.000 0.063 0.000 0.970 424 Q CA 1.238 57.066 55.803 0.041 0.000 0.865 424 Q CB 0.002 28.776 28.738 0.060 0.000 0.922 424 Q HN 0.688 nan 8.270 nan 0.000 0.445 425 Q N -0.813 119.044 119.800 0.095 0.000 2.378 425 Q HA 0.224 4.564 4.340 0.001 0.000 0.229 425 Q C -0.023 176.029 176.000 0.086 0.000 0.882 425 Q CA -0.133 55.743 55.803 0.123 0.000 0.936 425 Q CB 0.781 29.669 28.738 0.249 0.000 1.092 425 Q HN 0.132 nan 8.270 nan 0.000 0.535 426 A N 1.722 124.568 122.820 0.044 0.000 2.440 426 A HA 0.315 4.635 4.320 0.001 0.000 0.251 426 A C -0.358 177.230 177.584 0.007 0.000 1.089 426 A CA 0.229 52.277 52.037 0.018 0.000 0.779 426 A CB 0.313 19.293 19.000 -0.033 0.000 1.022 426 A HN 0.044 nan 8.150 nan 0.000 0.492 427 K N 2.310 122.713 120.400 0.006 0.000 2.435 427 K HA 0.497 4.817 4.320 0.001 0.000 0.251 427 K C -2.973 173.615 176.600 -0.020 0.000 0.954 427 K CA -2.087 54.199 56.287 -0.001 0.000 0.820 427 K CB 1.826 34.334 32.500 0.013 0.000 1.292 427 K HN 0.313 nan 8.250 nan 0.000 0.436 428 P HA -0.066 nan 4.420 nan 0.000 0.263 428 P C -0.566 176.710 177.300 -0.039 0.000 1.175 428 P CA 0.720 63.797 63.100 -0.038 0.000 0.761 428 P CB 0.271 31.957 31.700 -0.025 0.000 0.794 429 N N -0.939 117.716 118.700 -0.075 0.000 2.994 429 N HA -0.127 4.613 4.740 0.001 0.000 0.221 429 N C -0.288 175.123 175.510 -0.165 0.000 0.900 429 N CA 0.997 53.996 53.050 -0.086 0.000 1.008 429 N CB -1.849 36.639 38.487 0.001 0.000 1.053 429 N HN 0.444 nan 8.380 nan 0.000 0.580 430 D N 1.020 121.333 120.400 -0.146 0.000 2.360 430 D HA 0.198 4.838 4.640 0.001 0.000 0.242 430 D C 0.426 176.517 176.300 -0.348 0.000 1.184 430 D CA 0.607 54.544 54.000 -0.104 0.000 0.930 430 D CB 0.350 41.144 40.800 -0.011 0.000 1.161 430 D HN 0.190 nan 8.370 nan 0.000 0.447 431 H N 0.964 120.112 119.070 0.131 0.000 2.860 431 H HA 0.345 4.902 4.556 0.000 0.000 0.312 431 H C -0.308 175.143 175.328 0.204 0.000 0.995 431 H CA -0.390 55.805 56.048 0.246 0.000 1.311 431 H CB 0.663 30.561 29.762 0.225 0.000 1.478 431 H HN 0.153 nan 8.280 nan 0.000 0.508 432 I N 4.755 125.486 120.570 0.268 0.000 2.301 432 I HA 0.019 4.190 4.170 0.001 0.000 0.292 432 I C -0.134 176.135 176.117 0.255 0.000 1.046 432 I CA -0.576 60.826 61.300 0.170 0.000 1.282 432 I CB 0.889 38.908 38.000 0.031 0.000 1.409 432 I HN 0.194 nan 8.210 nan 0.000 0.484 433 L N 9.168 130.503 121.223 0.186 0.000 2.276 433 L HA 0.575 4.915 4.340 0.001 0.000 0.286 433 L C -0.399 176.553 176.870 0.136 0.000 1.024 433 L CA 0.111 55.040 54.840 0.148 0.000 0.826 433 L CB 0.462 42.545 42.059 0.040 0.000 1.211 433 L HN 0.411 nan 8.230 nan 0.000 0.422 437 N N 1.948 120.622 118.700 -0.045 0.000 2.322 437 N HA 0.259 4.999 4.740 0.001 0.000 0.194 437 N C 0.549 176.033 175.510 -0.043 0.000 1.126 437 N CA 0.422 53.461 53.050 -0.018 0.000 0.845 437 N CB 0.321 38.672 38.487 -0.227 0.000 0.976 437 N HN 0.663 nan 8.380 nan 0.000 0.475 438 G N -1.316 107.477 108.800 -0.011 0.000 3.108 438 G HA2 0.612 4.572 3.960 0.001 0.000 0.268 438 G HA3 0.612 4.572 3.960 0.001 0.000 0.268 438 G C 0.335 175.297 174.900 0.103 0.000 1.361 438 G CA -0.312 44.794 45.100 0.009 0.000 1.047 438 G HN 0.165 nan 8.290 nan 0.000 0.540 439 A N -1.432 121.443 122.820 0.092 0.000 2.066 439 A HA 0.319 4.639 4.320 0.001 0.000 0.218 439 A C 1.242 178.952 177.584 0.210 0.000 1.157 439 A CA 0.885 53.005 52.037 0.137 0.000 0.670 439 A CB -0.756 18.292 19.000 0.080 0.000 0.804 439 A HN 1.434 nan 8.150 nan 0.000 0.453 440 F N -1.140 118.784 119.950 -0.044 0.000 3.067 440 F HA -0.288 4.239 4.527 0.000 0.000 0.279 440 F C 1.174 176.877 175.800 -0.161 0.000 0.945 440 F CA 0.226 58.153 58.000 -0.121 0.000 0.948 440 F CB -1.120 37.842 39.000 -0.064 0.000 0.898 440 F HN 0.796 nan 8.300 nan 0.000 0.746 441 G N 0.509 109.359 108.800 0.084 0.000 2.187 441 G HA2 -0.014 3.946 3.960 0.001 0.000 0.261 441 G HA3 -0.014 3.946 3.960 0.001 0.000 0.261 441 G C 1.165 176.026 174.900 -0.066 0.000 1.000 441 G CA 0.929 46.020 45.100 -0.015 0.000 0.718 441 G HN 2.259 nan 8.290 nan 0.000 0.519 442 G N -1.012 107.752 108.800 -0.059 0.000 2.272 442 G HA2 -0.257 3.703 3.960 0.001 0.000 0.280 442 G HA3 -0.257 3.703 3.960 0.001 0.000 0.280 442 G C 1.050 175.784 174.900 -0.278 0.000 1.067 442 G CA 0.710 45.702 45.100 -0.180 0.000 0.902 442 G HN 1.480 nan 8.290 nan 0.000 0.500 443 I N 0.163 120.585 120.570 -0.247 0.000 2.394 443 I HA -0.174 3.997 4.170 0.001 0.000 0.251 443 I C 2.707 178.667 176.117 -0.261 0.000 1.136 443 I CA 1.816 62.910 61.300 -0.344 0.000 1.425 443 I CB -0.125 37.461 38.000 -0.689 0.000 1.079 443 I HN 0.644 nan 8.210 nan 0.000 0.425 444 H N 0.296 119.260 119.070 -0.177 0.000 2.353 444 H HA -0.215 4.341 4.556 0.001 0.000 0.300 444 H C 1.793 177.055 175.328 -0.110 0.000 1.090 444 H CA 1.499 57.468 56.048 -0.131 0.000 1.327 444 H CB -0.665 29.047 29.762 -0.083 0.000 1.383 444 H HN 0.405 nan 8.280 nan 0.000 0.508 445 Q N 1.286 120.743 119.800 -0.572 0.000 2.079 445 Q HA -0.043 4.297 4.340 0.001 0.000 0.200 445 Q C 2.512 178.391 176.000 -0.202 0.000 0.974 445 Q CA 1.473 57.074 55.803 -0.338 0.000 0.840 445 Q CB 0.018 28.526 28.738 -0.384 0.000 0.898 445 Q HN 0.472 nan 8.270 nan 0.000 0.430 446 K N 0.306 120.577 120.400 -0.215 0.000 2.063 446 K HA -0.153 4.168 4.320 0.001 0.000 0.208 446 K C 2.040 178.557 176.600 -0.139 0.000 1.048 446 K CA 1.206 57.396 56.287 -0.162 0.000 0.928 446 K CB -0.248 32.148 32.500 -0.173 0.000 0.713 446 K HN 0.167 nan 8.250 nan 0.000 0.442 447 L N 0.814 121.948 121.223 -0.148 0.000 2.027 447 L HA -0.196 4.144 4.340 0.001 0.000 0.206 447 L C 2.345 179.157 176.870 -0.097 0.000 1.074 447 L CA 1.076 55.840 54.840 -0.127 0.000 0.745 447 L CB -0.398 41.580 42.059 -0.135 0.000 0.898 447 L HN 0.173 nan 8.230 nan 0.000 0.433 448 L N -0.956 120.218 121.223 -0.083 0.000 2.079 448 L HA -0.228 4.112 4.340 0.001 0.000 0.210 448 L C 2.588 179.419 176.870 -0.065 0.000 1.081 448 L CA 1.503 56.303 54.840 -0.066 0.000 0.752 448 L CB -0.884 41.148 42.059 -0.046 0.000 0.896 448 L HN 0.288 nan 8.230 nan 0.000 0.433 449 T N -0.261 114.249 114.554 -0.073 0.000 2.701 449 T HA -0.129 4.221 4.350 0.001 0.000 0.263 449 T C 1.983 176.647 174.700 -0.061 0.000 1.040 449 T CA 1.363 63.424 62.100 -0.064 0.000 1.147 449 T CB -0.203 68.624 68.868 -0.068 0.000 0.865 449 T HN 0.441 nan 8.240 nan 0.000 0.426 450 A N 1.025 123.802 122.820 -0.071 0.000 1.969 450 A HA 0.122 4.442 4.320 0.001 0.000 0.218 450 A C 2.100 179.648 177.584 -0.059 0.000 1.169 450 A CA 0.950 52.948 52.037 -0.065 0.000 0.635 450 A CB -0.718 18.236 19.000 -0.076 0.000 0.810 450 A HN 0.493 nan 8.150 nan 0.000 0.445 451 L N -0.775 120.410 121.223 -0.065 0.000 2.610 451 L HA 0.126 4.467 4.340 0.001 0.000 0.232 451 L C 1.331 178.172 176.870 -0.049 0.000 1.149 451 L CA 0.114 54.918 54.840 -0.059 0.000 0.872 451 L CB -0.532 41.486 42.059 -0.068 0.000 0.992 451 L HN 0.446 nan 8.230 nan 0.000 0.447 452 A N 0.000 122.793 122.820 -0.046 0.000 2.254 452 A HA 0.000 4.320 4.320 0.001 0.000 0.244 452 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 452 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 452 A HN 0.000 nan 8.150 nan 0.000 0.486