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_A DATA FIRST_RESID 439 DATA SEQUENCE SKVCRGVIKL SSDCLNKMKL SDFVVLIREK YSYPQDISLL DASNQRLLFD DATA SEQUENCE YDFEDLNDRT LSEINLGNGS IILFSDEEGD TMIRKAIELF LDVDDELPCN DATA SEQUENCE TCSLPDVEVP LIKA 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 0.000 174.606 174.600 0.011 0.000 1.055 439 S CA 0.000 58.206 58.200 0.009 0.000 1.107 439 S CB 0.000 63.204 63.200 0.007 0.000 0.593 440 K N 1.206 121.614 120.400 0.013 0.000 2.862 440 K HA 0.735 5.055 4.320 0.000 0.000 0.229 440 K C -0.298 176.315 176.600 0.021 0.000 1.107 440 K CA 0.063 56.359 56.287 0.015 0.000 1.222 440 K CB 0.251 32.760 32.500 0.015 0.000 1.067 440 K HN 0.250 nan 8.250 nan 0.000 0.464 441 V N -0.063 119.864 119.914 0.021 0.000 2.711 441 V HA 0.291 4.412 4.120 0.000 0.000 0.304 441 V C -0.609 175.495 176.094 0.017 0.000 1.097 441 V CA -1.227 61.089 62.300 0.027 0.000 0.906 441 V CB 1.272 33.116 31.823 0.034 0.000 1.015 441 V HN 0.555 nan 8.190 nan 0.000 0.427 442 C N 6.340 125.647 119.300 0.011 0.000 2.676 442 C HA 0.562 5.022 4.460 0.000 0.000 0.416 442 C C 0.481 175.461 174.990 -0.016 0.000 1.299 442 C CA -0.300 58.709 59.018 -0.015 0.000 2.048 442 C CB -0.325 27.387 27.740 -0.047 0.000 2.713 442 C HN 0.842 nan 8.230 nan 0.000 0.624 443 R N 0.860 121.348 120.500 -0.020 0.000 2.604 443 R HA 0.660 5.000 4.340 0.000 0.000 0.281 443 R C -0.393 175.906 176.300 -0.001 0.000 1.020 443 R CA -0.252 55.848 56.100 -0.000 0.000 0.899 443 R CB 2.264 32.572 30.300 0.014 0.000 1.205 443 R HN 0.957 nan 8.270 nan 0.000 0.450 444 G N 0.734 109.549 108.800 0.025 0.000 2.698 444 G HA2 0.467 4.427 3.960 0.000 0.000 0.293 444 G HA3 0.467 4.427 3.960 0.000 0.000 0.293 444 G C -1.611 173.356 174.900 0.111 0.000 1.437 444 G CA -0.436 44.694 45.100 0.051 0.000 0.852 444 G HN 0.269 nan 8.290 nan 0.000 0.499 445 V N 1.537 121.519 119.914 0.113 0.000 2.370 445 V HA 0.401 4.521 4.120 0.000 0.000 0.279 445 V C 0.182 176.379 176.094 0.171 0.000 1.029 445 V CA -0.503 61.904 62.300 0.178 0.000 0.870 445 V CB 1.125 33.012 31.823 0.107 0.000 0.984 445 V HN 0.560 nan 8.190 nan 0.000 0.451 446 I N 5.700 126.392 120.570 0.202 0.000 2.395 446 I HA 0.346 4.516 4.170 0.000 0.000 0.289 446 I C 0.261 176.466 176.117 0.146 0.000 1.023 446 I CA -0.507 60.893 61.300 0.167 0.000 1.350 446 I CB 0.824 38.941 38.000 0.195 0.000 1.409 446 I HN 0.381 nan 8.210 nan 0.000 0.507 447 K N 7.171 127.636 120.400 0.109 0.000 2.234 447 K HA 0.600 4.920 4.320 0.000 0.000 0.277 447 K C -0.920 175.720 176.600 0.066 0.000 1.038 447 K CA -0.646 55.692 56.287 0.085 0.000 0.888 447 K CB 1.732 34.272 32.500 0.066 0.000 1.091 447 K HN 0.354 nan 8.250 nan 0.000 0.467 448 L N 0.628 121.881 121.223 0.050 0.000 2.354 448 L HA 0.329 4.669 4.340 0.000 0.000 0.269 448 L C 0.459 177.338 176.870 0.014 0.000 1.005 448 L CA -0.447 54.409 54.840 0.026 0.000 0.819 448 L CB 1.897 43.957 42.059 0.001 0.000 1.311 448 L HN 0.518 nan 8.230 nan 0.000 0.423 449 S N 0.069 115.773 115.700 0.005 0.000 2.592 449 S HA 0.132 4.602 4.470 0.000 0.000 0.271 449 S C 1.368 175.960 174.600 -0.013 0.000 1.326 449 S CA 0.275 58.474 58.200 -0.001 0.000 1.024 449 S CB 1.116 64.315 63.200 -0.002 0.000 0.921 449 S HN 0.713 nan 8.310 nan 0.000 0.527 450 S N 2.476 118.169 115.700 -0.011 0.000 2.351 450 S HA -0.218 4.252 4.470 0.000 0.000 0.220 450 S C 1.582 176.167 174.600 -0.025 0.000 1.035 450 S CA 2.470 60.659 58.200 -0.019 0.000 1.031 450 S CB -1.090 62.103 63.200 -0.013 0.000 0.928 450 S HN 0.960 nan 8.310 nan 0.000 0.433 451 D N -0.127 120.261 120.400 -0.019 0.000 2.200 451 D HA -0.216 4.425 4.640 0.000 0.000 0.192 451 D C 2.134 178.417 176.300 -0.028 0.000 1.008 451 D CA 1.832 55.820 54.000 -0.020 0.000 0.872 451 D CB -0.690 40.102 40.800 -0.013 0.000 0.923 451 D HN 0.486 nan 8.370 nan 0.000 0.447 452 C N -0.892 118.389 119.300 -0.031 0.000 2.464 452 C HA 0.159 4.619 4.460 0.000 0.000 0.278 452 C C 2.453 177.400 174.990 -0.072 0.000 1.375 452 C CA 0.143 59.138 59.018 -0.040 0.000 1.761 452 C CB -1.544 26.180 27.740 -0.027 0.000 1.944 452 C HN 0.523 nan 8.230 nan 0.000 0.509 453 L N 1.848 123.023 121.223 -0.079 0.000 2.201 453 L HA 0.051 4.391 4.340 0.000 0.000 0.212 453 L C 1.653 178.463 176.870 -0.100 0.000 1.105 453 L CA 1.929 56.702 54.840 -0.112 0.000 0.775 453 L CB -0.640 41.360 42.059 -0.098 0.000 0.913 453 L HN 0.335 nan 8.230 nan 0.000 0.440 454 N N -1.125 117.533 118.700 -0.069 0.000 2.353 454 N HA 0.030 4.770 4.740 0.000 0.000 0.185 454 N C 1.004 176.484 175.510 -0.050 0.000 1.098 454 N CA 0.522 53.538 53.050 -0.056 0.000 0.872 454 N CB 0.209 38.672 38.487 -0.041 0.000 0.970 454 N HN 0.334 nan 8.380 nan 0.000 0.467 455 K N -0.933 119.437 120.400 -0.051 0.000 2.412 455 K HA 0.245 4.565 4.320 0.000 0.000 0.202 455 K C -0.105 176.469 176.600 -0.043 0.000 1.102 455 K CA -0.201 56.062 56.287 -0.039 0.000 1.027 455 K CB 0.632 33.115 32.500 -0.028 0.000 0.931 455 K HN 0.029 nan 8.250 nan 0.000 0.557 456 M N 2.862 122.422 119.600 -0.066 0.000 2.266 456 M HA 0.114 4.594 4.480 0.000 0.000 0.340 456 M C -0.545 175.710 176.300 -0.075 0.000 1.486 456 M CA 0.146 55.404 55.300 -0.071 0.000 1.209 456 M CB -0.174 32.343 32.600 -0.137 0.000 1.714 456 M HN -0.075 nan 8.290 nan 0.000 0.459 457 K N 3.952 124.331 120.400 -0.035 0.000 2.350 457 K HA 0.053 4.373 4.320 0.000 0.000 0.279 457 K C 1.236 177.827 176.600 -0.015 0.000 1.027 457 K CA -0.498 55.772 56.287 -0.030 0.000 0.969 457 K CB 1.209 33.699 32.500 -0.017 0.000 0.954 457 K HN 0.568 nan 8.250 nan 0.000 0.474 458 L N 2.717 123.921 121.223 -0.032 0.000 1.997 458 L HA -0.286 4.054 4.340 0.000 0.000 0.216 458 L C 2.229 179.051 176.870 -0.080 0.000 1.074 458 L CA 2.216 57.042 54.840 -0.023 0.000 0.763 458 L CB -1.066 40.968 42.059 -0.042 0.000 0.890 458 L HN 0.852 nan 8.230 nan 0.000 0.434 459 S N -0.386 115.246 115.700 -0.114 0.000 2.372 459 S HA -0.234 4.236 4.470 0.000 0.000 0.227 459 S C 1.618 176.175 174.600 -0.073 0.000 1.044 459 S CA 1.881 59.999 58.200 -0.137 0.000 1.050 459 S CB -0.269 62.904 63.200 -0.044 0.000 0.901 459 S HN 0.565 nan 8.310 nan 0.000 0.447 460 D N -0.057 120.338 120.400 -0.008 0.000 2.117 460 D HA -0.041 4.599 4.640 0.000 0.000 0.198 460 D C 1.606 177.942 176.300 0.060 0.000 0.982 460 D CA 0.864 54.877 54.000 0.022 0.000 0.828 460 D CB -0.592 40.228 40.800 0.034 0.000 0.967 460 D HN 0.470 nan 8.370 nan 0.000 0.464 461 F N 1.876 121.772 119.950 -0.090 0.000 2.095 461 F HA -0.225 4.301 4.527 -0.000 0.000 0.298 461 F C 2.294 178.044 175.800 -0.084 0.000 1.104 461 F CA 0.879 58.830 58.000 -0.081 0.000 1.232 461 F CB -0.539 38.417 39.000 -0.073 0.000 0.987 461 F HN -0.227 nan 8.300 nan 0.000 0.475 462 V N -0.553 119.307 119.914 -0.089 0.000 2.332 462 V HA -0.319 3.801 4.120 0.000 0.000 0.248 462 V C 2.435 178.490 176.094 -0.066 0.000 1.055 462 V CA 1.705 63.950 62.300 -0.092 0.000 1.038 462 V CB -0.856 30.803 31.823 -0.272 0.000 0.651 462 V HN 0.251 nan 8.190 nan 0.000 0.450 463 V N -0.705 119.171 119.914 -0.063 0.000 2.343 463 V HA -0.258 3.862 4.120 0.000 0.000 0.247 463 V C 2.335 178.379 176.094 -0.083 0.000 1.051 463 V CA 1.914 64.194 62.300 -0.033 0.000 1.036 463 V CB -0.521 31.292 31.823 -0.016 0.000 0.654 463 V HN 0.398 nan 8.190 nan 0.000 0.451 464 L N -0.602 120.543 121.223 -0.130 0.000 1.989 464 L HA -0.180 4.160 4.340 0.000 0.000 0.211 464 L C 2.198 178.905 176.870 -0.271 0.000 1.071 464 L CA 2.063 56.801 54.840 -0.170 0.000 0.749 464 L CB -0.462 41.510 42.059 -0.144 0.000 0.890 464 L HN 0.227 nan 8.230 nan 0.000 0.431 465 I N -1.339 118.977 120.570 -0.423 0.000 2.179 465 I HA -0.314 3.856 4.170 0.000 0.000 0.242 465 I C 2.714 178.615 176.117 -0.360 0.000 1.088 465 I CA 1.196 62.171 61.300 -0.542 0.000 1.357 465 I CB -0.453 36.899 38.000 -1.080 0.000 1.051 465 I HN 0.253 nan 8.210 nan 0.000 0.409 466 R N 1.006 121.359 120.500 -0.245 0.000 2.096 466 R HA -0.221 4.119 4.340 0.000 0.000 0.240 466 R C 2.231 178.592 176.300 0.103 0.000 1.139 466 R CA 1.748 57.929 56.100 0.136 0.000 0.952 466 R CB -0.117 30.326 30.300 0.239 0.000 0.854 466 R HN 0.316 nan 8.270 nan 0.000 0.436 467 E N 0.486 120.674 120.200 -0.021 0.000 2.072 467 E HA -0.183 4.167 4.350 0.000 0.000 0.190 467 E C 1.869 178.389 176.600 -0.133 0.000 0.982 467 E CA 1.045 57.414 56.400 -0.052 0.000 0.803 467 E CB -0.067 29.595 29.700 -0.063 0.000 0.755 467 E HN 0.188 nan 8.360 nan 0.000 0.453 468 K N 0.093 120.325 120.400 -0.279 0.000 2.032 468 K HA -0.166 4.154 4.320 0.000 0.000 0.209 468 K C 1.309 177.600 176.600 -0.516 0.000 1.048 468 K CA 1.423 57.387 56.287 -0.539 0.000 0.927 468 K CB -0.188 31.715 32.500 -0.994 0.000 0.712 468 K HN 0.112 nan 8.250 nan 0.000 0.441 469 Y N -0.433 119.856 120.300 -0.018 0.000 2.481 469 Y HA 0.352 4.903 4.550 0.000 0.000 0.247 469 Y C 0.089 175.900 175.900 -0.147 0.000 1.151 469 Y CA -0.114 57.955 58.100 -0.052 0.000 1.238 469 Y CB 0.492 38.965 38.460 0.022 0.000 1.179 469 Y HN -0.085 nan 8.280 nan 0.000 0.524 470 S N -0.186 115.535 115.700 0.035 0.000 3.812 470 S HA -0.234 4.236 4.470 0.000 0.000 0.341 470 S C -0.418 174.165 174.600 -0.028 0.000 1.057 470 S CA -0.012 58.187 58.200 -0.002 0.000 1.015 470 S CB -2.326 60.852 63.200 -0.037 0.000 0.893 470 S HN 0.463 nan 8.310 nan 0.000 0.476 471 Y N 1.496 121.886 120.300 0.150 0.000 2.357 471 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 471 Y C -0.918 175.070 175.900 0.147 0.000 1.260 471 Y CA -1.271 56.948 58.100 0.198 0.000 1.425 471 Y CB 0.196 38.895 38.460 0.398 0.000 1.326 471 Y HN 0.151 nan 8.280 nan 0.000 0.580 472 P HA 0.081 nan 4.420 nan 0.000 0.302 472 P C 0.003 177.412 177.300 0.181 0.000 1.307 472 P CA -0.278 62.926 63.100 0.172 0.000 0.754 472 P CB 0.716 32.485 31.700 0.115 0.000 1.298 473 Q N -0.452 119.421 119.800 0.122 0.000 2.020 473 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 473 Q C -0.122 175.961 176.000 0.137 0.000 0.982 473 Q CA 1.752 57.628 55.803 0.122 0.000 0.838 473 Q CB -0.858 27.930 28.738 0.083 0.000 0.899 473 Q HN 0.374 nan 8.270 nan 0.000 0.423 474 D N 0.543 120.994 120.400 0.086 0.000 2.336 474 D HA 0.293 4.933 4.640 0.000 0.000 0.249 474 D C -0.340 176.011 176.300 0.086 0.000 1.213 474 D CA -0.011 54.029 54.000 0.067 0.000 0.870 474 D CB 0.343 41.058 40.800 -0.141 0.000 1.076 474 D HN 0.302 nan 8.370 nan 0.000 0.483 475 I N -1.265 119.383 120.570 0.130 0.000 3.145 475 I HA 0.710 4.880 4.170 0.000 0.000 0.313 475 I C -0.467 175.637 176.117 -0.022 0.000 1.122 475 I CA -0.986 60.277 61.300 -0.062 0.000 0.987 475 I CB 2.198 39.995 38.000 -0.339 0.000 1.236 475 I HN 0.137 nan 8.210 nan 0.000 0.453 476 S N 3.270 118.843 115.700 -0.212 0.000 2.536 476 S HA 0.811 5.281 4.470 0.000 0.000 0.287 476 S C -1.157 173.301 174.600 -0.236 0.000 1.101 476 S CA -0.698 57.434 58.200 -0.113 0.000 0.950 476 S CB 1.560 64.748 63.200 -0.021 0.000 1.056 476 S HN 0.993 nan 8.310 nan 0.000 0.481 477 L N 2.849 124.054 121.223 -0.031 0.000 2.372 477 L HA 0.644 4.984 4.340 0.000 0.000 0.274 477 L C -1.871 175.057 176.870 0.097 0.000 0.988 477 L CA -0.856 54.002 54.840 0.029 0.000 0.833 477 L CB 1.299 43.448 42.059 0.150 0.000 1.236 477 L HN 0.715 nan 8.230 nan 0.000 0.410 478 L N 3.811 125.078 121.223 0.074 0.000 2.331 478 L HA 0.453 4.793 4.340 0.000 0.000 0.275 478 L C -0.177 176.743 176.870 0.084 0.000 1.022 478 L CA -0.166 54.716 54.840 0.070 0.000 0.812 478 L CB 1.516 43.601 42.059 0.042 0.000 1.257 478 L HN 0.469 nan 8.230 nan 0.000 0.435 479 D N 1.987 122.429 120.400 0.070 0.000 2.352 479 D HA 0.210 4.850 4.640 0.000 0.000 0.245 479 D C 0.735 177.060 176.300 0.042 0.000 1.224 479 D CA 0.163 54.195 54.000 0.054 0.000 0.879 479 D CB 1.517 42.341 40.800 0.040 0.000 1.057 479 D HN 0.628 nan 8.370 nan 0.000 0.491 480 A N 3.199 126.047 122.820 0.047 0.000 2.015 480 A HA -0.110 4.210 4.320 0.000 0.000 0.219 480 A C 2.234 179.840 177.584 0.036 0.000 1.163 480 A CA 1.070 53.133 52.037 0.044 0.000 0.646 480 A CB -0.029 19.006 19.000 0.057 0.000 0.806 480 A HN 0.548 nan 8.150 nan 0.000 0.448 481 S N 0.941 116.658 115.700 0.029 0.000 2.357 481 S HA -0.130 4.340 4.470 0.000 0.000 0.221 481 S C 1.538 176.149 174.600 0.018 0.000 1.031 481 S CA 1.549 59.764 58.200 0.025 0.000 0.982 481 S CB -0.344 62.865 63.200 0.014 0.000 0.853 481 S HN 0.947 nan 8.310 nan 0.000 0.458 482 N N 0.329 119.037 118.700 0.014 0.000 2.205 482 N HA 0.124 4.864 4.740 0.000 0.000 0.201 482 N C -0.476 175.039 175.510 0.009 0.000 1.128 482 N CA -0.069 52.987 53.050 0.010 0.000 0.867 482 N CB -0.336 38.154 38.487 0.006 0.000 0.996 482 N HN 0.244 nan 8.380 nan 0.000 0.503 483 Q N -0.386 119.422 119.800 0.013 0.000 2.470 483 Q HA -0.187 4.153 4.340 0.000 0.000 0.290 483 Q C -1.050 174.951 176.000 0.002 0.000 1.353 483 Q CA 0.465 56.274 55.803 0.010 0.000 0.787 483 Q CB -1.471 27.270 28.738 0.005 0.000 1.158 483 Q HN 0.533 nan 8.270 nan 0.000 0.426 484 R N 0.580 121.087 120.500 0.011 0.000 2.474 484 R HA 0.523 4.863 4.340 0.000 0.000 0.295 484 R C -0.274 176.038 176.300 0.020 0.000 0.980 484 R CA -1.013 55.091 56.100 0.008 0.000 0.934 484 R CB 0.977 31.292 30.300 0.026 0.000 1.101 484 R HN 0.123 nan 8.270 nan 0.000 0.469 485 L N 4.270 125.485 121.223 -0.013 0.000 2.278 485 L HA 0.170 4.510 4.340 0.000 0.000 0.287 485 L C 0.165 177.125 176.870 0.150 0.000 1.072 485 L CA 0.465 55.311 54.840 0.010 0.000 0.819 485 L CB 0.574 42.568 42.059 -0.109 0.000 1.176 485 L HN 0.733 nan 8.230 nan 0.000 0.435 486 L N 5.168 126.533 121.223 0.235 0.000 2.357 486 L HA 0.309 4.649 4.340 0.000 0.000 0.211 486 L C -0.153 176.976 176.870 0.431 0.000 1.075 486 L CA 0.182 55.218 54.840 0.326 0.000 0.830 486 L CB 0.057 42.246 42.059 0.216 0.000 0.996 486 L HN 0.580 nan 8.230 nan 0.000 0.467 487 F N 0.922 120.988 119.950 0.194 0.000 2.672 487 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 487 F C -1.915 173.902 175.800 0.028 0.000 1.113 487 F CA -1.239 56.806 58.000 0.076 0.000 0.996 487 F CB 1.411 40.415 39.000 0.007 0.000 1.286 487 F HN 0.038 nan 8.300 nan 0.000 0.441 488 D N 2.279 122.252 120.400 -0.712 0.000 2.692 488 D HA 0.171 4.811 4.640 0.000 0.000 0.303 488 D C 0.453 176.219 176.300 -0.889 0.000 1.278 488 D CA -0.312 53.305 54.000 -0.637 0.000 0.852 488 D CB 0.052 40.582 40.800 -0.449 0.000 1.375 488 D HN 0.502 nan 8.370 nan 0.000 0.453 489 Y N -1.708 118.414 120.300 -0.298 0.000 2.425 489 Y HA -0.016 4.534 4.550 -0.000 0.000 0.285 489 Y C 0.893 176.682 175.900 -0.185 0.000 1.170 489 Y CA 1.730 59.718 58.100 -0.186 0.000 1.304 489 Y CB -0.556 37.859 38.460 -0.075 0.000 0.972 489 Y HN 0.326 nan 8.280 nan 0.000 0.558 490 D N -1.682 118.325 120.400 -0.654 0.000 2.403 490 D HA 0.068 4.708 4.640 0.000 0.000 0.280 490 D C -0.673 175.473 176.300 -0.258 0.000 1.091 490 D CA -0.159 53.627 54.000 -0.356 0.000 0.884 490 D CB 0.132 40.727 40.800 -0.341 0.000 1.427 490 D HN 0.158 nan 8.370 nan 0.000 0.504 491 F N 2.175 121.809 119.950 -0.527 0.000 2.335 491 F HA 0.367 4.894 4.527 0.000 0.000 0.365 491 F C 0.218 175.763 175.800 -0.426 0.000 1.122 491 F CA -0.111 57.663 58.000 -0.378 0.000 1.151 491 F CB 0.503 39.313 39.000 -0.317 0.000 1.282 491 F HN -0.171 nan 8.300 nan 0.000 0.513 492 E N 2.885 122.710 120.200 -0.626 0.000 2.812 492 E HA 0.020 4.370 4.350 0.000 0.000 0.211 492 E C 0.349 176.709 176.600 -0.401 0.000 0.986 492 E CA 0.062 56.178 56.400 -0.472 0.000 1.119 492 E CB 0.305 29.862 29.700 -0.238 0.000 1.046 492 E HN 0.592 nan 8.360 nan 0.000 0.474 493 D N 0.807 120.788 120.400 -0.699 0.000 2.144 493 D HA -0.128 4.512 4.640 0.000 0.000 0.199 493 D C 1.502 177.641 176.300 -0.268 0.000 0.984 493 D CA 1.110 54.863 54.000 -0.413 0.000 0.834 493 D CB 0.206 40.791 40.800 -0.358 0.000 0.955 493 D HN 0.239 nan 8.370 nan 0.000 0.465 494 L N 0.007 121.039 121.223 -0.318 0.000 2.607 494 L HA 0.126 4.466 4.340 0.000 0.000 0.228 494 L C 1.665 178.521 176.870 -0.024 0.000 1.123 494 L CA -0.192 54.582 54.840 -0.111 0.000 0.890 494 L CB -0.225 41.801 42.059 -0.055 0.000 1.103 494 L HN -0.071 nan 8.230 nan 0.000 0.468 495 N N 1.430 120.138 118.700 0.013 0.000 2.122 495 N HA -0.303 4.437 4.740 0.000 0.000 0.199 495 N C 1.457 176.975 175.510 0.013 0.000 1.007 495 N CA 2.089 55.185 53.050 0.077 0.000 0.892 495 N CB -0.035 38.510 38.487 0.095 0.000 1.050 495 N HN 0.229 nan 8.380 nan 0.000 0.468 496 D N -0.460 119.938 120.400 -0.004 0.000 2.348 496 D HA 0.044 4.684 4.640 0.000 0.000 0.211 496 D C 0.013 176.303 176.300 -0.016 0.000 0.998 496 D CA 0.072 54.067 54.000 -0.009 0.000 0.873 496 D CB 0.187 40.982 40.800 -0.009 0.000 0.925 496 D HN 0.188 nan 8.370 nan 0.000 0.524 497 R N 0.618 121.106 120.500 -0.020 0.000 2.641 497 R HA 0.163 4.503 4.340 0.000 0.000 0.269 497 R C 0.734 177.013 176.300 -0.036 0.000 1.074 497 R CA 0.040 56.125 56.100 -0.024 0.000 1.133 497 R CB 0.199 30.487 30.300 -0.020 0.000 1.029 497 R HN 0.125 nan 8.270 nan 0.000 0.488 498 T N -1.491 113.037 114.554 -0.043 0.000 2.882 498 T HA 0.187 4.537 4.350 0.000 0.000 0.287 498 T C 1.893 176.540 174.700 -0.088 0.000 1.014 498 T CA -0.822 61.240 62.100 -0.065 0.000 1.049 498 T CB 0.683 69.516 68.868 -0.059 0.000 1.001 498 T HN 0.473 nan 8.240 nan 0.000 0.525 499 L N 1.023 122.161 121.223 -0.142 0.000 2.081 499 L HA -0.138 4.202 4.340 0.000 0.000 0.212 499 L C 3.060 179.853 176.870 -0.128 0.000 1.080 499 L CA 1.663 56.389 54.840 -0.190 0.000 0.754 499 L CB -0.859 41.007 42.059 -0.323 0.000 0.893 499 L HN 0.875 nan 8.230 nan 0.000 0.433 500 S N -0.363 115.276 115.700 -0.102 0.000 2.387 500 S HA -0.154 4.316 4.470 0.000 0.000 0.226 500 S C 1.703 176.272 174.600 -0.051 0.000 1.026 500 S CA 1.025 59.181 58.200 -0.073 0.000 0.972 500 S CB -0.055 63.108 63.200 -0.062 0.000 0.814 500 S HN 0.448 nan 8.310 nan 0.000 0.477 501 E N 0.537 120.709 120.200 -0.046 0.000 2.418 501 E HA -0.017 4.333 4.350 0.000 0.000 0.197 501 E C 1.235 177.823 176.600 -0.019 0.000 1.026 501 E CA 0.844 57.226 56.400 -0.029 0.000 0.862 501 E CB -0.109 29.575 29.700 -0.026 0.000 0.799 501 E HN 0.797 nan 8.360 nan 0.000 0.518 502 I N -3.033 117.522 120.570 -0.025 0.000 3.877 502 I HA 0.315 4.485 4.170 0.000 0.000 0.332 502 I C -0.361 175.750 176.117 -0.010 0.000 1.525 502 I CA -0.445 60.852 61.300 -0.005 0.000 1.146 502 I CB 0.222 38.227 38.000 0.009 0.000 1.137 502 I HN -0.181 nan 8.210 nan 0.000 0.424 503 N N 1.043 119.729 118.700 -0.024 0.000 2.753 503 N HA -0.157 4.583 4.740 0.000 0.000 0.251 503 N C -0.399 175.086 175.510 -0.041 0.000 1.097 503 N CA 0.938 53.971 53.050 -0.027 0.000 0.786 503 N CB -1.430 37.050 38.487 -0.013 0.000 1.137 503 N HN 0.527 nan 8.380 nan 0.000 0.566 504 L N -0.412 120.775 121.223 -0.060 0.000 2.349 504 L HA 0.624 4.964 4.340 0.000 0.000 0.275 504 L C 1.414 178.223 176.870 -0.102 0.000 1.115 504 L CA 0.095 54.883 54.840 -0.085 0.000 0.820 504 L CB 1.221 43.214 42.059 -0.111 0.000 1.135 504 L HN 0.216 nan 8.230 nan 0.000 0.445 505 G N 1.458 110.192 108.800 -0.110 0.000 2.815 505 G HA2 0.159 4.119 3.960 0.000 0.000 0.305 505 G HA3 0.159 4.119 3.960 0.000 0.000 0.305 505 G C -1.331 173.487 174.900 -0.137 0.000 1.277 505 G CA -0.800 44.236 45.100 -0.108 0.000 0.795 505 G HN 0.503 nan 8.290 nan 0.000 0.528 506 N N -0.056 118.580 118.700 -0.107 0.000 2.411 506 N HA 0.397 5.137 4.740 0.000 0.000 0.265 506 N C 1.243 176.653 175.510 -0.167 0.000 1.266 506 N CA 2.173 55.156 53.050 -0.112 0.000 0.889 506 N CB 0.490 38.953 38.487 -0.040 0.000 1.069 506 N HN 1.652 nan 8.380 nan 0.000 0.476 507 G N 1.443 110.022 108.800 -0.367 0.000 2.175 507 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 507 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 507 G C 0.041 174.593 174.900 -0.581 0.000 0.982 507 G CA 0.213 45.000 45.100 -0.521 0.000 0.641 507 G HN 0.662 nan 8.290 nan 0.000 0.527 508 S N 0.141 115.577 115.700 -0.440 0.000 2.564 508 S HA 0.607 5.077 4.470 0.000 0.000 0.278 508 S C 0.370 174.782 174.600 -0.313 0.000 1.333 508 S CA 0.206 58.240 58.200 -0.278 0.000 1.048 508 S CB 1.030 64.129 63.200 -0.168 0.000 0.900 508 S HN 0.417 nan 8.310 nan 0.000 0.505 509 I N 2.805 123.300 120.570 -0.126 0.000 2.465 509 I HA 0.447 4.617 4.170 0.000 0.000 0.291 509 I C -0.812 175.330 176.117 0.041 0.000 1.014 509 I CA -0.557 60.735 61.300 -0.013 0.000 1.093 509 I CB 1.556 39.604 38.000 0.081 0.000 1.267 509 I HN 0.403 nan 8.210 nan 0.000 0.431 510 I N 6.242 126.863 120.570 0.086 0.000 2.562 510 I HA 0.425 4.595 4.170 0.000 0.000 0.301 510 I C -0.947 175.242 176.117 0.120 0.000 1.003 510 I CA -0.558 60.816 61.300 0.124 0.000 1.127 510 I CB 1.916 40.038 38.000 0.203 0.000 1.304 510 I HN 0.342 nan 8.210 nan 0.000 0.446 511 L N 6.845 128.138 121.223 0.116 0.000 2.325 511 L HA 0.551 4.891 4.340 0.000 0.000 0.281 511 L C -1.670 175.268 176.870 0.114 0.000 1.004 511 L CA -0.141 54.760 54.840 0.101 0.000 0.823 511 L CB 1.006 43.105 42.059 0.067 0.000 1.236 511 L HN 0.418 nan 8.230 nan 0.000 0.415 512 F N 3.953 123.851 119.950 -0.088 0.000 2.426 512 F HA 0.697 5.224 4.527 0.000 0.000 0.348 512 F C -0.211 175.450 175.800 -0.232 0.000 1.124 512 F CA 0.006 57.878 58.000 -0.213 0.000 1.008 512 F CB 1.588 40.361 39.000 -0.380 0.000 1.139 512 F HN 0.540 nan 8.300 nan 0.000 0.452 513 S N 3.716 119.218 115.700 -0.328 0.000 2.542 513 S HA 0.211 4.681 4.470 0.000 0.000 0.293 513 S C -1.368 173.191 174.600 -0.068 0.000 1.089 513 S CA -0.868 57.285 58.200 -0.078 0.000 0.961 513 S CB 1.595 64.787 63.200 -0.014 0.000 1.062 513 S HN 0.619 nan 8.310 nan 0.000 0.483 514 D N 1.704 122.231 120.400 0.213 0.000 2.371 514 D HA 0.067 4.707 4.640 0.000 0.000 0.256 514 D C -0.208 176.141 176.300 0.081 0.000 1.193 514 D CA 0.147 54.282 54.000 0.225 0.000 0.881 514 D CB 0.555 41.515 40.800 0.267 0.000 1.143 514 D HN 0.352 nan 8.370 nan 0.000 0.473 515 E N 3.497 123.717 120.200 0.034 0.000 2.989 515 E HA 0.069 4.419 4.350 0.000 0.000 0.207 515 E C 0.257 176.775 176.600 -0.136 0.000 0.989 515 E CA -0.128 56.251 56.400 -0.034 0.000 1.186 515 E CB 0.626 30.337 29.700 0.019 0.000 1.141 515 E HN 0.636 nan 8.360 nan 0.000 0.454 516 E N -0.109 120.052 120.200 -0.066 0.000 2.447 516 E HA 0.057 4.407 4.350 0.000 0.000 0.195 516 E C 0.793 177.347 176.600 -0.078 0.000 1.028 516 E CA 0.214 56.563 56.400 -0.085 0.000 0.876 516 E CB 0.445 30.129 29.700 -0.026 0.000 0.885 516 E HN 0.421 nan 8.360 nan 0.000 0.500 517 G N 3.018 111.784 108.800 -0.056 0.000 2.246 517 G HA2 -0.255 3.705 3.960 0.000 0.000 0.273 517 G HA3 -0.255 3.705 3.960 0.000 0.000 0.273 517 G C -0.255 174.629 174.900 -0.027 0.000 1.055 517 G CA 0.786 45.860 45.100 -0.043 0.000 0.851 517 G HN 0.243 nan 8.290 nan 0.000 0.500 518 D N -1.200 119.191 120.400 -0.015 0.000 2.433 518 D HA 0.540 5.180 4.640 0.000 0.000 0.255 518 D C 2.218 178.515 176.300 -0.005 0.000 1.226 518 D CA 0.551 54.546 54.000 -0.009 0.000 1.015 518 D CB 0.543 41.341 40.800 -0.003 0.000 1.091 518 D HN 0.158 nan 8.370 nan 0.000 0.527 519 T N -1.500 113.052 114.554 -0.004 0.000 2.708 519 T HA -0.074 4.276 4.350 0.000 0.000 0.266 519 T C 0.940 175.640 174.700 0.000 0.000 1.037 519 T CA 0.700 62.799 62.100 -0.002 0.000 1.146 519 T CB 0.014 68.880 68.868 -0.002 0.000 0.865 519 T HN 0.157 nan 8.240 nan 0.000 0.435 520 M N 2.508 122.108 119.600 0.000 0.000 2.157 520 M HA 0.524 5.004 4.480 0.000 0.000 0.354 520 M C -0.397 175.906 176.300 0.005 0.000 1.170 520 M CA -1.485 53.815 55.300 0.001 0.000 1.060 520 M CB 0.958 33.556 32.600 -0.003 0.000 1.615 520 M HN 0.416 nan 8.290 nan 0.000 0.460 521 I N 0.420 120.996 120.570 0.010 0.000 2.493 521 I HA 0.647 4.817 4.170 0.000 0.000 0.298 521 I C -0.027 176.097 176.117 0.012 0.000 0.998 521 I CA -0.991 60.323 61.300 0.023 0.000 1.137 521 I CB 1.612 39.636 38.000 0.040 0.000 1.310 521 I HN 0.674 nan 8.210 nan 0.000 0.445 522 R N 4.795 125.296 120.500 0.002 0.000 2.370 522 R HA 0.186 4.526 4.340 0.000 0.000 0.309 522 R C 0.017 176.321 176.300 0.006 0.000 1.059 522 R CA -0.259 55.789 56.100 -0.086 0.000 0.981 522 R CB 0.540 30.659 30.300 -0.302 0.000 0.972 522 R HN 0.755 nan 8.270 nan 0.000 0.437 523 K N 3.107 123.504 120.400 -0.005 0.000 2.527 523 K HA -0.006 4.314 4.320 0.000 0.000 0.278 523 K C -0.418 176.298 176.600 0.193 0.000 0.981 523 K CA 0.363 56.689 56.287 0.066 0.000 1.009 523 K CB 0.462 32.977 32.500 0.024 0.000 0.895 523 K HN 0.756 nan 8.250 nan 0.000 0.493 524 A N 4.303 127.241 122.820 0.198 0.000 2.425 524 A HA 0.292 4.612 4.320 0.000 0.000 0.242 524 A C -0.171 177.520 177.584 0.178 0.000 1.077 524 A CA -0.205 51.973 52.037 0.235 0.000 0.781 524 A CB 0.223 19.303 19.000 0.133 0.000 1.020 524 A HN 0.803 nan 8.150 nan 0.000 0.494 525 I N 0.132 120.803 120.570 0.168 0.000 2.533 525 I HA 0.356 4.527 4.170 0.000 0.000 0.290 525 I C -0.620 175.524 176.117 0.045 0.000 1.056 525 I CA -0.350 60.979 61.300 0.049 0.000 1.057 525 I CB 1.806 39.752 38.000 -0.091 0.000 1.240 525 I HN 0.790 nan 8.210 nan 0.000 0.423 526 E N 6.830 127.052 120.200 0.036 0.000 2.174 526 E HA 0.416 4.766 4.350 0.000 0.000 0.282 526 E C -1.404 175.235 176.600 0.066 0.000 0.992 526 E CA -0.706 55.733 56.400 0.064 0.000 0.803 526 E CB 1.561 31.307 29.700 0.077 0.000 1.090 526 E HN 0.253 nan 8.360 nan 0.000 0.396 527 L N 3.982 125.263 121.223 0.096 0.000 2.325 527 L HA 0.366 4.706 4.340 0.000 0.000 0.281 527 L C -0.801 176.179 176.870 0.183 0.000 1.004 527 L CA -0.624 54.293 54.840 0.127 0.000 0.823 527 L CB 0.566 42.688 42.059 0.105 0.000 1.236 527 L HN 0.506 nan 8.230 nan 0.000 0.415 528 F N 4.298 124.285 119.950 0.061 0.000 2.396 528 F HA 0.419 4.946 4.527 -0.000 0.000 0.343 528 F C -0.115 175.726 175.800 0.068 0.000 1.104 528 F CA -0.381 57.653 58.000 0.057 0.000 1.161 528 F CB 0.902 39.926 39.000 0.040 0.000 1.146 528 F HN 0.236 nan 8.300 nan 0.000 0.522 529 L N 5.988 126.993 121.223 -0.363 0.000 2.314 529 L HA 0.224 4.564 4.340 0.000 0.000 0.275 529 L C -0.716 176.044 176.870 -0.184 0.000 1.068 529 L CA -0.247 54.487 54.840 -0.178 0.000 0.894 529 L CB 0.145 42.097 42.059 -0.179 0.000 1.275 529 L HN 0.450 nan 8.230 nan 0.000 0.432 530 D N 2.201 122.679 120.400 0.130 0.000 2.428 530 D HA 0.139 4.779 4.640 0.000 0.000 0.221 530 D C -0.491 175.867 176.300 0.097 0.000 1.123 530 D CA -0.195 53.929 54.000 0.206 0.000 0.869 530 D CB 1.320 42.335 40.800 0.359 0.000 1.032 530 D HN 0.157 nan 8.370 nan 0.000 0.506 531 V N 2.271 122.210 119.914 0.042 0.000 2.432 531 V HA 0.604 4.724 4.120 0.000 0.000 0.271 531 V C -0.115 176.000 176.094 0.034 0.000 1.046 531 V CA 0.118 62.431 62.300 0.023 0.000 0.945 531 V CB 0.483 32.300 31.823 -0.011 0.000 0.992 531 V HN 0.522 nan 8.190 nan 0.000 0.471 532 D N 3.986 124.406 120.400 0.034 0.000 2.229 532 D HA 0.552 5.192 4.640 0.000 0.000 0.249 532 D C -0.622 175.690 176.300 0.019 0.000 1.027 532 D CA -0.600 53.418 54.000 0.031 0.000 0.923 532 D CB 1.328 42.148 40.800 0.034 0.000 1.174 532 D HN 0.780 nan 8.370 nan 0.000 0.443 533 D N 0.529 120.939 120.400 0.017 0.000 2.420 533 D HA 0.546 5.186 4.640 0.000 0.000 0.255 533 D C -0.281 176.025 176.300 0.010 0.000 1.185 533 D CA 0.193 54.199 54.000 0.011 0.000 0.904 533 D CB 1.156 41.961 40.800 0.008 0.000 1.102 533 D HN 0.762 nan 8.370 nan 0.000 0.534 534 E N -0.191 120.015 120.200 0.009 0.000 2.393 534 E HA 0.821 5.171 4.350 0.000 0.000 0.273 534 E C -0.837 175.769 176.600 0.009 0.000 0.918 534 E CA -0.671 55.734 56.400 0.008 0.000 0.773 534 E CB 1.388 31.091 29.700 0.005 0.000 1.275 534 E HN 0.371 nan 8.360 nan 0.000 0.451 535 L N -0.095 121.134 121.223 0.010 0.000 2.298 535 L HA 0.979 5.319 4.340 0.000 0.000 0.268 535 L C -2.113 174.761 176.870 0.007 0.000 1.010 535 L CA -2.197 52.649 54.840 0.010 0.000 0.812 535 L CB 0.450 42.518 42.059 0.015 0.000 1.331 535 L HN 0.620 nan 8.230 nan 0.000 0.450 536 P HA 0.226 nan 4.420 nan 0.000 0.257 536 P C 0.101 177.403 177.300 0.004 0.000 1.189 536 P CA -0.243 62.859 63.100 0.004 0.000 0.780 536 P CB -0.358 31.345 31.700 0.005 0.000 0.772 537 C N 2.536 121.837 119.300 0.001 0.000 2.550 537 C HA 0.074 4.534 4.460 0.000 0.000 0.406 537 C C 1.319 176.309 174.990 -0.001 0.000 1.366 537 C CA -0.135 58.883 59.018 -0.001 0.000 1.712 537 C CB -1.624 26.114 27.740 -0.003 0.000 2.613 537 C HN 0.925 nan 8.230 nan 0.000 0.608 538 N N -0.161 118.538 118.700 -0.002 0.000 2.937 538 N HA -0.175 4.565 4.740 0.000 0.000 0.248 538 N C -0.240 175.273 175.510 0.005 0.000 1.069 538 N CA 0.820 53.869 53.050 -0.000 0.000 0.822 538 N CB -1.096 37.391 38.487 -0.001 0.000 1.122 538 N HN 1.097 nan 8.380 nan 0.000 0.554 539 T N 0.098 114.657 114.554 0.008 0.000 2.799 539 T HA 0.484 4.834 4.350 0.000 0.000 0.286 539 T C -0.436 174.279 174.700 0.025 0.000 0.973 539 T CA -0.100 62.008 62.100 0.015 0.000 1.035 539 T CB 0.876 69.753 68.868 0.015 0.000 0.932 539 T HN 0.320 nan 8.240 nan 0.000 0.469 540 C N 6.402 125.723 119.300 0.036 0.000 3.164 540 C HA 0.597 5.057 4.460 0.000 0.000 0.250 540 C C 0.211 175.235 174.990 0.057 0.000 1.151 540 C CA -0.756 58.300 59.018 0.064 0.000 1.449 540 C CB -1.400 26.396 27.740 0.093 0.000 1.825 540 C HN 0.926 nan 8.230 nan 0.000 0.478 541 S N 5.027 120.759 115.700 0.053 0.000 2.411 541 S HA 0.634 5.104 4.470 0.000 0.000 0.294 541 S C -0.458 174.177 174.600 0.058 0.000 1.115 541 S CA -0.554 57.669 58.200 0.039 0.000 1.071 541 S CB 0.473 63.691 63.200 0.031 0.000 0.967 541 S HN 0.548 nan 8.310 nan 0.000 0.488 542 L N 5.277 126.521 121.223 0.034 0.000 2.416 542 L HA 0.418 4.758 4.340 0.000 0.000 0.272 542 L C -1.683 175.235 176.870 0.079 0.000 1.161 542 L CA -1.611 53.264 54.840 0.059 0.000 0.845 542 L CB -0.391 41.642 42.059 -0.044 0.000 1.119 542 L HN 0.533 nan 8.230 nan 0.000 0.464 543 P HA 0.085 nan 4.420 nan 0.000 0.274 543 P C -1.017 176.385 177.300 0.170 0.000 1.231 543 P CA -0.529 62.650 63.100 0.132 0.000 0.790 543 P CB 0.714 32.490 31.700 0.128 0.000 0.951 544 D N 1.340 121.804 120.400 0.107 0.000 2.344 544 D HA 0.220 4.860 4.640 0.000 0.000 0.253 544 D C -0.230 176.152 176.300 0.137 0.000 1.255 544 D CA 0.250 54.314 54.000 0.107 0.000 0.894 544 D CB 0.729 41.558 40.800 0.048 0.000 1.067 544 D HN 0.034 nan 8.370 nan 0.000 0.492 545 V N 2.363 122.413 119.914 0.226 0.000 2.709 545 V HA 0.138 4.258 4.120 0.000 0.000 0.308 545 V C 0.292 176.465 176.094 0.132 0.000 1.062 545 V CA -0.926 61.456 62.300 0.137 0.000 0.901 545 V CB 2.572 34.424 31.823 0.049 0.000 1.003 545 V HN 0.397 nan 8.190 nan 0.000 0.425 546 E N 3.237 123.474 120.200 0.062 0.000 2.003 546 E HA 0.307 4.657 4.350 0.000 0.000 0.279 546 E C -1.110 175.500 176.600 0.016 0.000 1.132 546 E CA -0.230 56.197 56.400 0.044 0.000 0.888 546 E CB 1.069 30.783 29.700 0.023 0.000 1.056 546 E HN 0.516 nan 8.360 nan 0.000 0.399 547 V N 7.838 127.762 119.914 0.016 0.000 2.385 547 V HA 0.276 4.396 4.120 0.000 0.000 0.269 547 V C -1.725 174.340 176.094 -0.048 0.000 1.043 547 V CA -1.318 60.958 62.300 -0.040 0.000 0.906 547 V CB 0.883 32.648 31.823 -0.096 0.000 0.995 547 V HN 0.656 nan 8.190 nan 0.000 0.467 548 P HA 0.421 nan 4.420 nan 0.000 0.283 548 P C -0.817 176.455 177.300 -0.046 0.000 1.271 548 P CA -0.760 62.319 63.100 -0.035 0.000 0.841 548 P CB 1.511 33.200 31.700 -0.019 0.000 1.122 549 L N 2.358 123.559 121.223 -0.037 0.000 2.315 549 L HA 0.353 4.693 4.340 0.000 0.000 0.283 549 L C 0.606 177.467 176.870 -0.017 0.000 1.089 549 L CA -0.423 54.398 54.840 -0.032 0.000 0.833 549 L CB -0.173 41.870 42.059 -0.027 0.000 1.170 549 L HN 0.348 nan 8.230 nan 0.000 0.442 550 I N -0.121 120.443 120.570 -0.010 0.000 2.957 550 I HA 0.651 4.821 4.170 0.000 0.000 0.310 550 I C 0.107 176.225 176.117 0.002 0.000 1.063 550 I CA -1.049 60.250 61.300 -0.002 0.000 1.033 550 I CB 1.521 39.523 38.000 0.003 0.000 1.230 550 I HN 0.377 nan 8.210 nan 0.000 0.447 551 K N 2.614 123.016 120.400 0.003 0.000 2.295 551 K HA 0.752 5.072 4.320 0.000 0.000 0.270 551 K C 0.260 176.865 176.600 0.008 0.000 1.011 551 K CA 0.071 56.361 56.287 0.004 0.000 0.953 551 K CB 0.301 32.803 32.500 0.003 0.000 0.956 551 K HN 1.000 nan 8.250 nan 0.000 0.477 552 A N 0.000 122.825 122.820 0.008 0.000 2.254 552 A HA 0.000 4.320 4.320 0.000 0.000 0.244 552 A CA 0.000 52.043 52.037 0.010 0.000 0.836 552 A CB 0.000 19.004 19.000 0.007 0.000 0.831 552 A HN 0.000 nan 8.150 nan 0.000 0.486