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 3ong_1_C DATA FIRST_RESID 439 DATA SEQUENCE SKVCRGVIKL SSDCLNKMKL SDFVVLIREK YSYPQDISLL DASNQRLLFD DATA SEQUENCE YDFEDLNDRT LSEINLGNGS IILFSDEEGD TMIRKAIELF LDVDDELPCN DATA SEQUENCE TCSLPDVEVP LIK 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 439 S HA 0.000 nan 4.470 nan 0.000 0.327 439 S C 0.000 174.607 174.600 0.011 0.000 1.055 439 S CA 0.000 58.206 58.200 0.010 0.000 1.107 439 S CB 0.000 63.205 63.200 0.008 0.000 0.593 440 K N 0.574 120.983 120.400 0.015 0.000 2.128 440 K HA 0.694 5.013 4.320 -0.000 0.000 0.202 440 K C 1.077 177.689 176.600 0.021 0.000 1.050 440 K CA 1.129 57.426 56.287 0.017 0.000 0.966 440 K CB -0.897 31.614 32.500 0.019 0.000 0.759 440 K HN 1.061 nan 8.250 nan 0.000 0.454 441 V N 2.106 122.035 119.914 0.025 0.000 2.508 441 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 441 V C 0.187 176.292 176.094 0.019 0.000 1.041 441 V CA -1.250 61.068 62.300 0.031 0.000 1.016 441 V CB -0.207 31.639 31.823 0.038 0.000 0.984 441 V HN 0.592 nan 8.190 nan 0.000 0.478 442 C N 7.731 127.037 119.300 0.010 0.000 2.700 442 C HA 0.507 4.967 4.460 -0.000 0.000 0.397 442 C C 0.556 175.534 174.990 -0.020 0.000 1.301 442 C CA -0.548 58.461 59.018 -0.015 0.000 2.219 442 C CB -0.348 27.365 27.740 -0.046 0.000 2.699 442 C HN 0.911 nan 8.230 nan 0.000 0.669 443 R N 0.633 121.120 120.500 -0.021 0.000 2.771 443 R HA 0.738 5.078 4.340 -0.000 0.000 0.274 443 R C -0.476 175.821 176.300 -0.005 0.000 0.987 443 R CA -0.447 55.651 56.100 -0.005 0.000 0.908 443 R CB 2.229 32.537 30.300 0.013 0.000 1.213 443 R HN 0.968 nan 8.270 nan 0.000 0.468 444 G N 0.376 109.189 108.800 0.023 0.000 2.616 444 G HA2 0.404 4.364 3.960 -0.000 0.000 0.294 444 G HA3 0.404 4.364 3.960 -0.000 0.000 0.294 444 G C -1.711 173.250 174.900 0.102 0.000 1.489 444 G CA -0.512 44.617 45.100 0.049 0.000 0.836 444 G HN 0.260 nan 8.290 nan 0.000 0.527 445 V N 1.674 121.653 119.914 0.108 0.000 2.398 445 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 445 V C 0.220 176.412 176.094 0.163 0.000 1.026 445 V CA -0.582 61.820 62.300 0.169 0.000 0.868 445 V CB 1.290 33.176 31.823 0.106 0.000 0.982 445 V HN 0.597 nan 8.190 nan 0.000 0.443 446 I N 4.270 124.956 120.570 0.194 0.000 2.342 446 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 446 I C 0.066 176.270 176.117 0.144 0.000 1.010 446 I CA -0.612 60.783 61.300 0.159 0.000 1.308 446 I CB 1.059 39.166 38.000 0.179 0.000 1.400 446 I HN 0.452 nan 8.210 nan 0.000 0.488 447 K N 6.298 126.762 120.400 0.107 0.000 2.248 447 K HA 0.607 4.926 4.320 -0.000 0.000 0.281 447 K C -1.094 175.543 176.600 0.063 0.000 1.054 447 K CA -0.104 56.234 56.287 0.084 0.000 0.903 447 K CB 0.855 33.394 32.500 0.065 0.000 1.077 447 K HN 0.360 nan 8.250 nan 0.000 0.474 448 L N 0.719 121.971 121.223 0.048 0.000 2.323 448 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 448 L C -0.023 176.852 176.870 0.008 0.000 1.012 448 L CA -0.623 54.229 54.840 0.020 0.000 0.820 448 L CB 2.081 44.135 42.059 -0.007 0.000 1.334 448 L HN 0.454 nan 8.230 nan 0.000 0.427 449 S N -0.906 114.792 115.700 -0.004 0.000 2.585 449 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 449 S C 1.166 175.754 174.600 -0.020 0.000 1.241 449 S CA -0.005 58.191 58.200 -0.007 0.000 1.041 449 S CB 1.108 64.303 63.200 -0.007 0.000 0.987 449 S HN 0.744 nan 8.310 nan 0.000 0.512 450 S N 2.522 118.212 115.700 -0.017 0.000 2.399 450 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 450 S C 1.557 176.140 174.600 -0.029 0.000 1.022 450 S CA 1.483 59.669 58.200 -0.024 0.000 0.983 450 S CB -0.541 62.650 63.200 -0.016 0.000 0.803 450 S HN 0.904 nan 8.310 nan 0.000 0.480 451 D N 0.824 121.210 120.400 -0.024 0.000 2.144 451 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 451 D C 2.163 178.443 176.300 -0.034 0.000 0.978 451 D CA 1.420 55.405 54.000 -0.025 0.000 0.833 451 D CB -0.538 40.252 40.800 -0.017 0.000 0.961 451 D HN 0.521 nan 8.370 nan 0.000 0.470 452 C N 0.265 119.544 119.300 -0.036 0.000 2.432 452 C HA -0.005 4.455 4.460 -0.000 0.000 0.280 452 C C 2.710 177.653 174.990 -0.077 0.000 1.353 452 C CA 0.243 59.233 59.018 -0.046 0.000 1.766 452 C CB -1.623 26.096 27.740 -0.035 0.000 1.924 452 C HN 0.404 nan 8.230 nan 0.000 0.509 453 L N 1.720 122.893 121.223 -0.084 0.000 2.291 453 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 453 L C 1.887 178.694 176.870 -0.105 0.000 1.120 453 L CA 1.734 56.504 54.840 -0.117 0.000 0.799 453 L CB -0.689 41.308 42.059 -0.102 0.000 0.925 453 L HN 0.409 nan 8.230 nan 0.000 0.446 454 N N -1.008 117.647 118.700 -0.074 0.000 2.325 454 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 454 N C 1.201 176.678 175.510 -0.056 0.000 1.088 454 N CA 0.469 53.482 53.050 -0.061 0.000 0.879 454 N CB 0.296 38.756 38.487 -0.044 0.000 0.983 454 N HN 0.414 nan 8.380 nan 0.000 0.471 455 K N -0.609 119.757 120.400 -0.058 0.000 2.391 455 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 455 K C 0.334 176.902 176.600 -0.054 0.000 1.087 455 K CA -0.235 56.025 56.287 -0.047 0.000 1.012 455 K CB 0.658 33.138 32.500 -0.034 0.000 0.925 455 K HN -0.042 nan 8.250 nan 0.000 0.547 456 M N 2.848 122.401 119.600 -0.079 0.000 2.268 456 M HA 0.054 4.534 4.480 -0.000 0.000 0.349 456 M C -0.132 176.113 176.300 -0.090 0.000 1.485 456 M CA 0.545 55.791 55.300 -0.090 0.000 1.094 456 M CB 0.104 32.605 32.600 -0.164 0.000 1.843 456 M HN 0.001 nan 8.290 nan 0.000 0.460 457 K N 4.712 125.084 120.400 -0.047 0.000 2.205 457 K HA 0.271 4.591 4.320 -0.000 0.000 0.279 457 K C 0.836 177.423 176.600 -0.022 0.000 1.027 457 K CA -0.543 55.721 56.287 -0.039 0.000 0.932 457 K CB 0.520 33.006 32.500 -0.024 0.000 1.032 457 K HN 0.843 nan 8.250 nan 0.000 0.466 458 L N 1.888 123.088 121.223 -0.039 0.000 2.079 458 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 458 L C 2.317 179.119 176.870 -0.114 0.000 1.081 458 L CA 3.334 58.156 54.840 -0.031 0.000 0.752 458 L CB -1.049 40.979 42.059 -0.050 0.000 0.896 458 L HN 0.946 nan 8.230 nan 0.000 0.433 459 S N -0.849 114.769 115.700 -0.136 0.000 2.359 459 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 459 S C 1.564 176.104 174.600 -0.101 0.000 1.035 459 S CA 1.379 59.473 58.200 -0.177 0.000 1.018 459 S CB -0.588 62.572 63.200 -0.067 0.000 0.876 459 S HN 0.509 nan 8.310 nan 0.000 0.448 460 D N 0.275 120.661 120.400 -0.023 0.000 2.224 460 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 460 D C 1.568 177.901 176.300 0.054 0.000 0.965 460 D CA 0.611 54.617 54.000 0.011 0.000 0.852 460 D CB -0.274 40.540 40.800 0.022 0.000 0.947 460 D HN 0.400 nan 8.370 nan 0.000 0.494 461 F N 2.142 122.032 119.950 -0.100 0.000 2.134 461 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 461 F C 2.199 177.942 175.800 -0.095 0.000 1.097 461 F CA 0.774 58.720 58.000 -0.090 0.000 1.264 461 F CB -0.454 38.496 39.000 -0.084 0.000 1.001 461 F HN -0.257 nan 8.300 nan 0.000 0.479 462 V N -0.537 119.301 119.914 -0.127 0.000 2.343 462 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 462 V C 2.449 178.494 176.094 -0.081 0.000 1.051 462 V CA 1.651 63.882 62.300 -0.116 0.000 1.036 462 V CB -0.833 30.854 31.823 -0.226 0.000 0.654 462 V HN 0.229 nan 8.190 nan 0.000 0.451 463 V N -0.460 119.418 119.914 -0.061 0.000 2.287 463 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 463 V C 2.371 178.422 176.094 -0.071 0.000 1.053 463 V CA 2.011 64.295 62.300 -0.027 0.000 1.027 463 V CB -0.625 31.192 31.823 -0.010 0.000 0.646 463 V HN 0.394 nan 8.190 nan 0.000 0.447 464 L N -0.656 120.500 121.223 -0.111 0.000 2.012 464 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 464 L C 2.208 178.940 176.870 -0.230 0.000 1.073 464 L CA 2.064 56.819 54.840 -0.141 0.000 0.748 464 L CB -0.562 41.435 42.059 -0.102 0.000 0.891 464 L HN 0.232 nan 8.230 nan 0.000 0.431 465 I N -1.417 118.919 120.570 -0.390 0.000 2.252 465 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 465 I C 2.724 178.638 176.117 -0.338 0.000 1.102 465 I CA 1.023 62.017 61.300 -0.511 0.000 1.385 465 I CB -0.372 36.971 38.000 -1.095 0.000 1.064 465 I HN 0.222 nan 8.210 nan 0.000 0.414 466 R N 1.488 121.844 120.500 -0.241 0.000 2.091 466 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 466 R C 2.127 178.502 176.300 0.125 0.000 1.136 466 R CA 2.135 58.307 56.100 0.120 0.000 0.959 466 R CB -0.151 30.281 30.300 0.220 0.000 0.856 466 R HN 0.598 nan 8.270 nan 0.000 0.437 467 E N -0.614 119.585 120.200 -0.002 0.000 2.371 467 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 467 E C 1.714 178.247 176.600 -0.112 0.000 1.012 467 E CA 0.578 56.961 56.400 -0.028 0.000 0.860 467 E CB 0.099 29.778 29.700 -0.035 0.000 0.811 467 E HN 0.068 nan 8.360 nan 0.000 0.502 468 K N 0.596 120.853 120.400 -0.237 0.000 2.076 468 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 468 K C 0.508 176.771 176.600 -0.563 0.000 1.051 468 K CA 1.120 57.103 56.287 -0.507 0.000 0.949 468 K CB -0.009 31.978 32.500 -0.855 0.000 0.726 468 K HN 0.222 nan 8.250 nan 0.000 0.443 469 Y N 0.135 120.451 120.300 0.026 0.000 2.584 469 Y HA 0.370 4.920 4.550 -0.000 0.000 0.254 469 Y C -0.103 175.733 175.900 -0.106 0.000 1.177 469 Y CA -0.418 57.677 58.100 -0.008 0.000 1.216 469 Y CB 0.237 38.746 38.460 0.082 0.000 1.172 469 Y HN -0.143 nan 8.280 nan 0.000 0.529 470 S N 0.411 116.145 115.700 0.056 0.000 3.628 470 S HA -0.253 4.217 4.470 -0.000 0.000 0.373 470 S C -0.461 174.140 174.600 0.001 0.000 0.968 470 S CA 0.160 58.373 58.200 0.022 0.000 1.215 470 S CB -1.965 61.222 63.200 -0.022 0.000 0.912 470 S HN 0.475 nan 8.310 nan 0.000 0.495 471 Y N 0.790 121.175 120.300 0.142 0.000 2.300 471 Y HA 0.430 4.980 4.550 -0.000 0.000 0.328 471 Y C -1.073 174.908 175.900 0.135 0.000 1.270 471 Y CA -1.712 56.497 58.100 0.181 0.000 1.352 471 Y CB 0.323 38.988 38.460 0.340 0.000 1.286 471 Y HN 0.166 nan 8.280 nan 0.000 0.536 472 P HA 0.080 nan 4.420 nan 0.000 0.297 472 P C 0.057 177.465 177.300 0.180 0.000 1.303 472 P CA -0.319 62.883 63.100 0.169 0.000 0.753 472 P CB 0.703 32.470 31.700 0.112 0.000 1.281 473 Q N -0.396 119.475 119.800 0.118 0.000 2.046 473 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 473 Q C -0.182 175.892 176.000 0.123 0.000 0.975 473 Q CA 1.669 57.543 55.803 0.117 0.000 0.836 473 Q CB -0.791 27.994 28.738 0.079 0.000 0.896 473 Q HN 0.358 nan 8.270 nan 0.000 0.428 474 D N 0.696 121.137 120.400 0.067 0.000 2.352 474 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 474 D C -0.277 176.065 176.300 0.071 0.000 1.224 474 D CA -0.042 53.982 54.000 0.039 0.000 0.879 474 D CB 0.183 40.875 40.800 -0.180 0.000 1.057 474 D HN 0.289 nan 8.370 nan 0.000 0.491 475 I N -1.317 119.314 120.570 0.103 0.000 3.108 475 I HA 0.713 4.883 4.170 -0.000 0.000 0.312 475 I C -0.260 175.811 176.117 -0.076 0.000 1.095 475 I CA -1.009 60.230 61.300 -0.101 0.000 1.000 475 I CB 2.124 39.872 38.000 -0.419 0.000 1.229 475 I HN 0.113 nan 8.210 nan 0.000 0.454 476 S N 2.944 118.489 115.700 -0.259 0.000 2.548 476 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 476 S C -1.100 173.344 174.600 -0.261 0.000 1.098 476 S CA -0.714 57.383 58.200 -0.170 0.000 0.930 476 S CB 1.595 64.751 63.200 -0.073 0.000 1.070 476 S HN 0.977 nan 8.310 nan 0.000 0.480 477 L N 2.758 123.952 121.223 -0.049 0.000 2.372 477 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 477 L C -1.934 174.994 176.870 0.097 0.000 0.989 477 L CA -0.829 54.034 54.840 0.038 0.000 0.841 477 L CB 1.222 43.390 42.059 0.182 0.000 1.225 477 L HN 0.700 nan 8.230 nan 0.000 0.414 478 L N 3.692 124.959 121.223 0.073 0.000 2.334 478 L HA 0.472 4.811 4.340 -0.000 0.000 0.272 478 L C -0.133 176.787 176.870 0.083 0.000 1.020 478 L CA -0.185 54.694 54.840 0.066 0.000 0.812 478 L CB 1.496 43.576 42.059 0.035 0.000 1.264 478 L HN 0.472 nan 8.230 nan 0.000 0.439 479 D N 1.717 122.158 120.400 0.068 0.000 2.352 479 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 479 D C 0.680 177.004 176.300 0.040 0.000 1.224 479 D CA 0.068 54.100 54.000 0.053 0.000 0.879 479 D CB 1.524 42.348 40.800 0.040 0.000 1.057 479 D HN 0.626 nan 8.370 nan 0.000 0.491 480 A N 3.227 126.074 122.820 0.045 0.000 2.172 480 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 480 A C 2.110 179.714 177.584 0.035 0.000 1.154 480 A CA 0.869 52.932 52.037 0.042 0.000 0.701 480 A CB 0.119 19.152 19.000 0.055 0.000 0.789 480 A HN 0.524 nan 8.150 nan 0.000 0.465 481 S N 0.865 116.581 115.700 0.028 0.000 2.339 481 S HA -0.095 4.375 4.470 -0.000 0.000 0.213 481 S C 1.752 176.363 174.600 0.017 0.000 1.033 481 S CA 1.204 59.418 58.200 0.024 0.000 0.950 481 S CB -0.374 62.835 63.200 0.016 0.000 0.893 481 S HN 0.912 nan 8.310 nan 0.000 0.492 482 N N 1.024 119.731 118.700 0.013 0.000 2.422 482 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 482 N C -0.129 175.385 175.510 0.006 0.000 1.080 482 N CA 0.276 53.331 53.050 0.008 0.000 0.893 482 N CB -0.506 37.985 38.487 0.006 0.000 0.973 482 N HN 0.377 nan 8.380 nan 0.000 0.456 483 Q N -1.103 118.703 119.800 0.010 0.000 2.493 483 Q HA -0.175 4.165 4.340 -0.000 0.000 0.278 483 Q C -1.025 174.972 176.000 -0.004 0.000 1.198 483 Q CA 0.334 56.140 55.803 0.006 0.000 0.880 483 Q CB -1.644 27.095 28.738 0.002 0.000 1.260 483 Q HN 0.532 nan 8.270 nan 0.000 0.470 484 R N 0.590 121.092 120.500 0.004 0.000 2.410 484 R HA 0.478 4.818 4.340 -0.000 0.000 0.288 484 R C -0.089 176.214 176.300 0.004 0.000 1.051 484 R CA -0.831 55.267 56.100 -0.003 0.000 1.021 484 R CB 0.682 30.992 30.300 0.016 0.000 1.032 484 R HN 0.086 nan 8.270 nan 0.000 0.481 485 L N 3.742 124.944 121.223 -0.035 0.000 2.290 485 L HA 0.191 4.531 4.340 -0.000 0.000 0.284 485 L C -0.068 176.859 176.870 0.096 0.000 1.078 485 L CA 0.449 55.276 54.840 -0.023 0.000 0.815 485 L CB 0.815 42.787 42.059 -0.145 0.000 1.162 485 L HN 0.721 nan 8.230 nan 0.000 0.435 486 L N 5.131 126.487 121.223 0.221 0.000 2.609 486 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 486 L C -0.357 176.800 176.870 0.478 0.000 1.064 486 L CA -0.050 54.999 54.840 0.348 0.000 0.873 486 L CB 0.228 42.422 42.059 0.226 0.000 1.139 486 L HN 0.571 nan 8.230 nan 0.000 0.490 487 F N 1.235 121.317 119.950 0.220 0.000 2.654 487 F HA 0.434 4.961 4.527 0.000 0.000 0.314 487 F C -1.991 173.831 175.800 0.037 0.000 1.116 487 F CA -1.104 56.965 58.000 0.114 0.000 1.017 487 F CB 1.485 40.507 39.000 0.037 0.000 1.285 487 F HN 0.035 nan 8.300 nan 0.000 0.448 488 D N 2.515 122.494 120.400 -0.703 0.000 2.692 488 D HA 0.165 4.805 4.640 -0.000 0.000 0.303 488 D C 0.550 176.295 176.300 -0.925 0.000 1.278 488 D CA -0.324 53.246 54.000 -0.716 0.000 0.852 488 D CB 0.095 40.551 40.800 -0.572 0.000 1.375 488 D HN 0.503 nan 8.370 nan 0.000 0.453 489 Y N -1.172 118.910 120.300 -0.362 0.000 2.271 489 Y HA -0.081 4.469 4.550 -0.000 0.000 0.284 489 Y C 0.854 176.636 175.900 -0.198 0.000 1.189 489 Y CA 1.955 59.917 58.100 -0.231 0.000 1.229 489 Y CB -0.747 37.648 38.460 -0.107 0.000 0.973 489 Y HN 0.271 nan 8.280 nan 0.000 0.537 490 D N -1.450 118.648 120.400 -0.504 0.000 2.470 490 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 490 D C -0.478 175.711 176.300 -0.185 0.000 1.054 490 D CA 0.042 53.900 54.000 -0.236 0.000 0.896 490 D CB 0.030 40.726 40.800 -0.173 0.000 1.118 490 D HN 0.209 nan 8.370 nan 0.000 0.497 491 F N 2.071 121.749 119.950 -0.453 0.000 2.423 491 F HA 0.288 4.815 4.527 -0.000 0.000 0.356 491 F C 0.522 176.115 175.800 -0.344 0.000 1.170 491 F CA -0.019 57.787 58.000 -0.325 0.000 1.163 491 F CB 0.362 39.188 39.000 -0.289 0.000 1.318 491 F HN -0.169 nan 8.300 nan 0.000 0.569 492 E N 2.532 122.420 120.200 -0.519 0.000 2.660 492 E HA -0.003 4.347 4.350 -0.000 0.000 0.216 492 E C 0.628 177.020 176.600 -0.346 0.000 0.986 492 E CA 0.023 56.211 56.400 -0.353 0.000 1.037 492 E CB 0.310 29.920 29.700 -0.151 0.000 1.041 492 E HN 0.584 nan 8.360 nan 0.000 0.480 493 D N 0.897 120.905 120.400 -0.653 0.000 2.149 493 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 493 D C 1.532 177.665 176.300 -0.278 0.000 0.990 493 D CA 1.110 54.856 54.000 -0.424 0.000 0.839 493 D CB 0.174 40.714 40.800 -0.432 0.000 0.948 493 D HN 0.250 nan 8.370 nan 0.000 0.460 494 L N 0.206 121.233 121.223 -0.326 0.000 2.592 494 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 494 L C 1.717 178.573 176.870 -0.023 0.000 1.127 494 L CA -0.185 54.588 54.840 -0.112 0.000 0.884 494 L CB -0.209 41.823 42.059 -0.045 0.000 1.065 494 L HN -0.080 nan 8.230 nan 0.000 0.457 495 N N 1.376 120.084 118.700 0.014 0.000 2.089 495 N HA -0.293 4.447 4.740 -0.000 0.000 0.198 495 N C 1.472 176.979 175.510 -0.005 0.000 1.017 495 N CA 2.011 55.095 53.050 0.056 0.000 0.880 495 N CB -0.012 38.530 38.487 0.091 0.000 1.042 495 N HN 0.266 nan 8.380 nan 0.000 0.446 496 D N -0.481 119.910 120.400 -0.014 0.000 2.333 496 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 496 D C 0.088 176.374 176.300 -0.023 0.000 0.984 496 D CA 0.097 54.087 54.000 -0.017 0.000 0.873 496 D CB 0.221 41.012 40.800 -0.015 0.000 0.935 496 D HN 0.075 nan 8.370 nan 0.000 0.521 497 R N 0.524 121.008 120.500 -0.025 0.000 2.679 497 R HA 0.206 4.546 4.340 -0.000 0.000 0.269 497 R C 0.672 176.949 176.300 -0.039 0.000 1.076 497 R CA 0.011 56.094 56.100 -0.027 0.000 1.160 497 R CB 0.283 30.570 30.300 -0.021 0.000 1.054 497 R HN 0.165 nan 8.270 nan 0.000 0.507 498 T N -1.876 112.650 114.554 -0.046 0.000 2.874 498 T HA 0.230 4.580 4.350 -0.000 0.000 0.281 498 T C 1.912 176.559 174.700 -0.090 0.000 0.994 498 T CA -0.831 61.227 62.100 -0.069 0.000 1.015 498 T CB 0.667 69.496 68.868 -0.065 0.000 1.028 498 T HN 0.446 nan 8.240 nan 0.000 0.523 499 L N 0.859 121.996 121.223 -0.144 0.000 2.079 499 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 499 L C 3.062 179.859 176.870 -0.122 0.000 1.081 499 L CA 1.712 56.442 54.840 -0.183 0.000 0.752 499 L CB -0.798 41.067 42.059 -0.323 0.000 0.896 499 L HN 0.883 nan 8.230 nan 0.000 0.433 500 S N -0.492 115.148 115.700 -0.101 0.000 2.428 500 S HA -0.140 4.329 4.470 -0.000 0.000 0.230 500 S C 1.702 176.272 174.600 -0.049 0.000 1.014 500 S CA 0.891 59.048 58.200 -0.072 0.000 0.957 500 S CB -0.054 63.108 63.200 -0.063 0.000 0.784 500 S HN 0.428 nan 8.310 nan 0.000 0.499 501 E N 0.491 120.663 120.200 -0.046 0.000 2.418 501 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 501 E C 1.220 177.810 176.600 -0.017 0.000 1.026 501 E CA 0.882 57.265 56.400 -0.029 0.000 0.862 501 E CB -0.056 29.628 29.700 -0.027 0.000 0.799 501 E HN 0.817 nan 8.360 nan 0.000 0.518 502 I N -2.794 117.764 120.570 -0.020 0.000 3.889 502 I HA 0.306 4.476 4.170 -0.000 0.000 0.332 502 I C -0.415 175.701 176.117 -0.002 0.000 1.493 502 I CA -0.449 60.852 61.300 0.002 0.000 1.158 502 I CB -0.003 38.007 38.000 0.017 0.000 1.117 502 I HN -0.170 nan 8.210 nan 0.000 0.411 503 N N 1.514 120.204 118.700 -0.017 0.000 2.754 503 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 503 N C -0.802 174.689 175.510 -0.033 0.000 1.093 503 N CA 0.698 53.736 53.050 -0.021 0.000 0.699 503 N CB -1.057 37.425 38.487 -0.008 0.000 1.016 503 N HN 0.526 nan 8.380 nan 0.000 0.552 504 L N -0.245 120.947 121.223 -0.053 0.000 2.272 504 L HA 0.678 5.018 4.340 -0.000 0.000 0.289 504 L C 1.354 178.166 176.870 -0.096 0.000 1.032 504 L CA -0.399 54.395 54.840 -0.076 0.000 0.810 504 L CB 1.441 43.443 42.059 -0.094 0.000 1.205 504 L HN 0.212 nan 8.230 nan 0.000 0.422 505 G N 1.929 110.670 108.800 -0.097 0.000 3.257 505 G HA2 0.157 4.116 3.960 -0.000 0.000 0.205 505 G HA3 0.157 4.116 3.960 -0.000 0.000 0.205 505 G C -0.815 174.011 174.900 -0.123 0.000 1.234 505 G CA -0.554 44.488 45.100 -0.095 0.000 0.918 505 G HN 0.437 nan 8.290 nan 0.000 0.602 506 N N 0.434 119.076 118.700 -0.095 0.000 2.452 506 N HA 0.394 5.134 4.740 -0.000 0.000 0.266 506 N C 1.027 176.452 175.510 -0.143 0.000 1.175 506 N CA 1.294 54.285 53.050 -0.099 0.000 0.945 506 N CB 0.665 39.132 38.487 -0.034 0.000 1.063 506 N HN 1.389 nan 8.380 nan 0.000 0.472 507 G N 1.668 110.275 108.800 -0.322 0.000 2.137 507 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.237 507 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.237 507 G C -0.276 174.346 174.900 -0.464 0.000 1.002 507 G CA 0.235 45.059 45.100 -0.460 0.000 0.702 507 G HN 0.588 nan 8.290 nan 0.000 0.515 508 S N -0.287 115.150 115.700 -0.438 0.000 2.585 508 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 508 S C 0.424 174.846 174.600 -0.296 0.000 1.241 508 S CA -0.299 57.743 58.200 -0.264 0.000 1.041 508 S CB 1.519 64.624 63.200 -0.159 0.000 0.987 508 S HN 0.417 nan 8.310 nan 0.000 0.512 509 I N 2.405 122.904 120.570 -0.118 0.000 2.530 509 I HA 0.483 4.653 4.170 -0.000 0.000 0.297 509 I C -1.013 175.126 176.117 0.038 0.000 1.011 509 I CA -0.779 60.510 61.300 -0.019 0.000 1.107 509 I CB 1.555 39.600 38.000 0.074 0.000 1.285 509 I HN 0.366 nan 8.210 nan 0.000 0.436 510 I N 5.657 126.275 120.570 0.079 0.000 2.530 510 I HA 0.439 4.609 4.170 -0.000 0.000 0.297 510 I C -0.922 175.261 176.117 0.109 0.000 1.011 510 I CA -0.584 60.785 61.300 0.115 0.000 1.107 510 I CB 1.903 40.014 38.000 0.185 0.000 1.285 510 I HN 0.324 nan 8.210 nan 0.000 0.436 511 L N 7.069 128.358 121.223 0.109 0.000 2.333 511 L HA 0.606 4.946 4.340 -0.000 0.000 0.280 511 L C -1.739 175.204 176.870 0.123 0.000 1.004 511 L CA -0.196 54.704 54.840 0.100 0.000 0.820 511 L CB 1.194 43.292 42.059 0.065 0.000 1.247 511 L HN 0.435 nan 8.230 nan 0.000 0.416 512 F N 3.792 123.697 119.950 -0.077 0.000 2.507 512 F HA 0.700 5.227 4.527 0.000 0.000 0.328 512 F C -0.377 175.320 175.800 -0.171 0.000 1.136 512 F CA -0.043 57.847 58.000 -0.183 0.000 0.930 512 F CB 1.816 40.610 39.000 -0.342 0.000 1.166 512 F HN 0.547 nan 8.300 nan 0.000 0.436 513 S N 3.597 119.135 115.700 -0.269 0.000 2.566 513 S HA 0.245 4.715 4.470 -0.000 0.000 0.298 513 S C -1.386 173.209 174.600 -0.008 0.000 1.083 513 S CA -0.865 57.317 58.200 -0.030 0.000 0.978 513 S CB 1.717 64.913 63.200 -0.006 0.000 1.073 513 S HN 0.585 nan 8.310 nan 0.000 0.491 514 D N 1.780 122.312 120.400 0.220 0.000 2.343 514 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 514 D C -0.480 175.871 176.300 0.084 0.000 1.187 514 D CA 0.180 54.309 54.000 0.216 0.000 0.875 514 D CB 0.566 41.499 40.800 0.223 0.000 1.136 514 D HN 0.351 nan 8.370 nan 0.000 0.469 515 E N 3.644 123.870 120.200 0.043 0.000 3.846 515 E HA 0.091 4.440 4.350 -0.000 0.000 0.216 515 E C 0.222 176.753 176.600 -0.115 0.000 1.092 515 E CA -0.205 56.187 56.400 -0.014 0.000 1.370 515 E CB 0.857 30.593 29.700 0.060 0.000 1.227 515 E HN 0.561 nan 8.360 nan 0.000 0.442 516 E N -0.260 119.904 120.200 -0.060 0.000 2.389 516 E HA 0.083 4.433 4.350 -0.000 0.000 0.199 516 E C 0.860 177.415 176.600 -0.075 0.000 0.978 516 E CA 0.373 56.725 56.400 -0.080 0.000 0.912 516 E CB 0.671 30.357 29.700 -0.023 0.000 0.907 516 E HN 0.485 nan 8.360 nan 0.000 0.494 517 G N 1.841 110.612 108.800 -0.049 0.000 2.225 517 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 517 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 517 G C -0.005 174.880 174.900 -0.026 0.000 1.060 517 G CA 0.710 45.787 45.100 -0.039 0.000 0.833 517 G HN 0.498 nan 8.290 nan 0.000 0.498 518 D N -1.930 118.460 120.400 -0.016 0.000 2.384 518 D HA 0.975 5.615 4.640 -0.000 0.000 0.250 518 D C 1.572 177.869 176.300 -0.005 0.000 1.029 518 D CA 0.772 54.766 54.000 -0.010 0.000 0.990 518 D CB 0.010 40.806 40.800 -0.007 0.000 1.175 518 D HN 0.970 nan 8.370 nan 0.000 0.532 519 T N -1.225 113.326 114.554 -0.004 0.000 2.580 519 T HA 0.291 4.641 4.350 -0.000 0.000 0.265 519 T C 1.788 176.487 174.700 -0.001 0.000 1.063 519 T CA 3.520 65.619 62.100 -0.003 0.000 1.170 519 T CB -0.920 67.946 68.868 -0.003 0.000 0.863 519 T HN 1.473 nan 8.240 nan 0.000 0.418 520 M N 1.238 120.837 119.600 -0.002 0.000 2.143 520 M HA 0.672 5.152 4.480 -0.000 0.000 0.348 520 M C 0.024 176.324 176.300 0.000 0.000 1.375 520 M CA -0.667 54.631 55.300 -0.003 0.000 1.124 520 M CB -1.198 31.398 32.600 -0.006 0.000 1.669 520 M HN 1.043 nan 8.290 nan 0.000 0.469 521 I N 2.163 122.734 120.570 0.003 0.000 2.406 521 I HA 0.844 5.014 4.170 -0.000 0.000 0.290 521 I C -0.003 176.114 176.117 0.001 0.000 0.999 521 I CA -1.545 59.763 61.300 0.013 0.000 1.124 521 I CB 1.153 39.167 38.000 0.024 0.000 1.289 521 I HN 1.098 nan 8.210 nan 0.000 0.441 522 R N 4.353 124.845 120.500 -0.014 0.000 2.489 522 R HA 0.524 4.864 4.340 -0.000 0.000 0.287 522 R C 0.647 176.936 176.300 -0.018 0.000 1.053 522 R CA 0.788 56.827 56.100 -0.101 0.000 1.036 522 R CB 0.387 30.497 30.300 -0.315 0.000 0.966 522 R HN 1.137 nan 8.270 nan 0.000 0.432 523 K N 3.040 123.420 120.400 -0.034 0.000 2.436 523 K HA 0.376 4.696 4.320 -0.000 0.000 0.275 523 K C 0.232 176.917 176.600 0.141 0.000 0.999 523 K CA 0.324 56.633 56.287 0.037 0.000 0.980 523 K CB 0.150 32.655 32.500 0.008 0.000 0.919 523 K HN 0.873 nan 8.250 nan 0.000 0.484 524 A N 1.518 124.436 122.820 0.164 0.000 2.462 524 A HA 0.573 4.893 4.320 -0.000 0.000 0.243 524 A C 0.082 177.762 177.584 0.160 0.000 1.076 524 A CA -0.248 51.919 52.037 0.217 0.000 0.773 524 A CB 0.039 19.118 19.000 0.131 0.000 1.010 524 A HN 0.959 nan 8.150 nan 0.000 0.493 525 I N 0.993 121.671 120.570 0.179 0.000 2.433 525 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 525 I C -0.152 175.983 176.117 0.030 0.000 1.001 525 I CA -0.362 60.956 61.300 0.031 0.000 1.119 525 I CB 1.446 39.358 38.000 -0.148 0.000 1.289 525 I HN 0.811 nan 8.210 nan 0.000 0.438 526 E N 6.354 126.565 120.200 0.018 0.000 2.156 526 E HA 0.438 4.788 4.350 -0.000 0.000 0.279 526 E C -1.626 175.004 176.600 0.050 0.000 0.965 526 E CA -0.765 55.664 56.400 0.048 0.000 0.789 526 E CB 1.347 31.084 29.700 0.061 0.000 1.098 526 E HN 0.337 nan 8.360 nan 0.000 0.397 527 L N 5.024 126.293 121.223 0.078 0.000 2.343 527 L HA 0.371 4.710 4.340 -0.000 0.000 0.278 527 L C -0.783 176.186 176.870 0.166 0.000 0.996 527 L CA -0.494 54.410 54.840 0.108 0.000 0.831 527 L CB 0.804 42.907 42.059 0.074 0.000 1.232 527 L HN 0.517 nan 8.230 nan 0.000 0.413 528 F N 4.002 123.984 119.950 0.053 0.000 2.389 528 F HA 0.452 4.979 4.527 -0.000 0.000 0.337 528 F C -0.155 175.684 175.800 0.065 0.000 1.112 528 F CA -0.233 57.798 58.000 0.053 0.000 1.192 528 F CB 0.855 39.877 39.000 0.037 0.000 1.185 528 F HN 0.261 nan 8.300 nan 0.000 0.552 529 L N 5.274 126.199 121.223 -0.496 0.000 2.371 529 L HA 0.238 4.578 4.340 -0.000 0.000 0.262 529 L C -0.989 175.752 176.870 -0.216 0.000 1.054 529 L CA -0.278 54.417 54.840 -0.242 0.000 0.924 529 L CB 0.428 42.350 42.059 -0.228 0.000 1.295 529 L HN 0.450 nan 8.230 nan 0.000 0.441 530 D N 2.014 122.517 120.400 0.172 0.000 2.380 530 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 530 D C -0.673 175.694 176.300 0.112 0.000 1.154 530 D CA -0.054 54.103 54.000 0.262 0.000 0.859 530 D CB 1.419 42.442 40.800 0.372 0.000 1.045 530 D HN 0.140 nan 8.370 nan 0.000 0.495 531 V N 4.595 124.545 119.914 0.059 0.000 2.347 531 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 531 V C -0.926 175.190 176.094 0.037 0.000 1.021 531 V CA -0.592 61.725 62.300 0.029 0.000 0.847 531 V CB 1.188 33.006 31.823 -0.008 0.000 0.990 531 V HN 0.571 nan 8.190 nan 0.000 0.444 532 D N 4.404 124.825 120.400 0.035 0.000 2.392 532 D HA 0.458 5.098 4.640 -0.000 0.000 0.246 532 D C -1.027 175.285 176.300 0.019 0.000 1.013 532 D CA -0.682 53.337 54.000 0.031 0.000 0.993 532 D CB 1.881 42.702 40.800 0.035 0.000 1.219 532 D HN 0.511 nan 8.370 nan 0.000 0.538 533 D N -0.404 120.006 120.400 0.016 0.000 2.454 533 D HA 0.504 5.144 4.640 -0.000 0.000 0.247 533 D C -0.753 175.553 176.300 0.010 0.000 1.129 533 D CA -0.028 53.978 54.000 0.010 0.000 0.877 533 D CB 1.221 42.026 40.800 0.008 0.000 1.082 533 D HN 0.669 nan 8.370 nan 0.000 0.537 534 E N 2.385 122.590 120.200 0.008 0.000 2.321 534 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 534 E C -0.926 175.679 176.600 0.008 0.000 0.902 534 E CA -0.648 55.757 56.400 0.008 0.000 0.758 534 E CB 1.240 30.943 29.700 0.004 0.000 1.213 534 E HN 0.329 nan 8.360 nan 0.000 0.426 535 L N 1.577 122.806 121.223 0.010 0.000 2.456 535 L HA 0.516 4.856 4.340 -0.000 0.000 0.257 535 L C -1.913 174.961 176.870 0.006 0.000 1.162 535 L CA -1.871 52.975 54.840 0.010 0.000 0.808 535 L CB 0.992 43.059 42.059 0.014 0.000 1.136 535 L HN 0.471 nan 8.230 nan 0.000 0.466 536 P HA -0.043 nan 4.420 nan 0.000 0.262 536 P C -0.597 176.704 177.300 0.002 0.000 1.182 536 P CA -0.520 62.582 63.100 0.003 0.000 0.761 536 P CB 0.042 31.744 31.700 0.003 0.000 0.795 537 C N 2.195 121.495 119.300 -0.001 0.000 2.702 537 C HA 0.158 4.618 4.460 -0.000 0.000 0.411 537 C C 1.337 176.325 174.990 -0.004 0.000 1.286 537 C CA -0.389 58.627 59.018 -0.004 0.000 1.979 537 C CB -1.075 26.662 27.740 -0.006 0.000 2.728 537 C HN 0.903 nan 8.230 nan 0.000 0.652 538 N N 0.123 118.819 118.700 -0.006 0.000 2.869 538 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 538 N C -0.547 174.963 175.510 0.001 0.000 1.104 538 N CA 0.772 53.819 53.050 -0.005 0.000 0.760 538 N CB -0.939 37.546 38.487 -0.004 0.000 1.108 538 N HN 0.967 nan 8.380 nan 0.000 0.555 539 T N 0.976 115.531 114.554 0.003 0.000 2.771 539 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 539 T C -0.127 174.585 174.700 0.019 0.000 0.954 539 T CA -0.038 62.069 62.100 0.011 0.000 1.045 539 T CB 1.566 70.442 68.868 0.013 0.000 0.917 539 T HN 0.338 nan 8.240 nan 0.000 0.484 540 C N 5.091 124.410 119.300 0.031 0.000 3.233 540 C HA 0.494 4.954 4.460 -0.000 0.000 0.299 540 C C 0.191 175.215 174.990 0.057 0.000 1.060 540 C CA -0.852 58.200 59.018 0.057 0.000 1.382 540 C CB -1.251 26.536 27.740 0.079 0.000 1.828 540 C HN 0.932 nan 8.230 nan 0.000 0.530 541 S N 4.819 120.552 115.700 0.055 0.000 2.420 541 S HA 0.714 5.184 4.470 -0.000 0.000 0.313 541 S C -0.614 174.023 174.600 0.063 0.000 1.079 541 S CA -0.576 57.651 58.200 0.044 0.000 1.104 541 S CB 0.690 63.911 63.200 0.035 0.000 0.969 541 S HN 0.543 nan 8.310 nan 0.000 0.471 542 L N 4.957 126.209 121.223 0.049 0.000 2.397 542 L HA 0.435 4.775 4.340 -0.000 0.000 0.271 542 L C -1.738 175.185 176.870 0.089 0.000 1.148 542 L CA -1.400 53.486 54.840 0.077 0.000 0.825 542 L CB -0.065 42.007 42.059 0.022 0.000 1.117 542 L HN 0.527 nan 8.230 nan 0.000 0.456 543 P HA 0.095 nan 4.420 nan 0.000 0.275 543 P C -1.165 176.237 177.300 0.171 0.000 1.228 543 P CA -0.558 62.623 63.100 0.134 0.000 0.786 543 P CB 0.649 32.427 31.700 0.129 0.000 0.927 544 D N 1.460 121.924 120.400 0.108 0.000 2.338 544 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 544 D C -0.249 176.135 176.300 0.141 0.000 1.237 544 D CA 0.324 54.387 54.000 0.104 0.000 0.883 544 D CB 0.339 41.169 40.800 0.050 0.000 1.087 544 D HN 0.008 nan 8.370 nan 0.000 0.485 545 V N 2.836 122.894 119.914 0.240 0.000 2.577 545 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 545 V C 0.200 176.391 176.094 0.161 0.000 1.042 545 V CA -0.939 61.464 62.300 0.171 0.000 0.872 545 V CB 2.081 33.961 31.823 0.095 0.000 0.998 545 V HN 0.307 nan 8.190 nan 0.000 0.423 546 E N 3.168 123.416 120.200 0.081 0.000 1.858 546 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 546 E C -0.720 175.902 176.600 0.035 0.000 1.215 546 E CA -0.141 56.293 56.400 0.057 0.000 0.952 546 E CB 1.014 30.733 29.700 0.032 0.000 1.058 546 E HN 0.477 nan 8.360 nan 0.000 0.407 547 V N 6.086 126.026 119.914 0.044 0.000 2.364 547 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 547 V C -1.610 174.466 176.094 -0.030 0.000 1.036 547 V CA -1.608 60.687 62.300 -0.009 0.000 0.880 547 V CB 0.623 32.420 31.823 -0.044 0.000 0.991 547 V HN 0.545 nan 8.190 nan 0.000 0.460 548 P HA 0.427 nan 4.420 nan 0.000 0.281 548 P C -0.843 176.432 177.300 -0.043 0.000 1.264 548 P CA -0.721 62.362 63.100 -0.028 0.000 0.824 548 P CB 1.419 33.111 31.700 -0.014 0.000 1.092 549 L N 2.138 123.340 121.223 -0.036 0.000 2.260 549 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 549 L C 0.644 177.503 176.870 -0.018 0.000 1.057 549 L CA -0.553 54.267 54.840 -0.033 0.000 0.811 549 L CB 0.031 42.072 42.059 -0.030 0.000 1.184 549 L HN 0.339 nan 8.230 nan 0.000 0.429 550 I N -0.176 120.386 120.570 -0.013 0.000 2.910 550 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 550 I C 0.351 176.467 176.117 -0.001 0.000 1.043 550 I CA -0.991 60.307 61.300 -0.004 0.000 1.053 550 I CB 1.245 39.245 38.000 0.000 0.000 1.242 550 I HN 0.424 nan 8.210 nan 0.000 0.452 551 K N 0.000 120.400 120.400 0.001 0.000 2.780 551 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 551 K CA 0.000 56.288 56.287 0.002 0.000 0.838 551 K CB 0.000 32.501 32.500 0.001 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543