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 2z4m_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N -0.102 120.383 120.500 -0.026 0.000 2.096 2 R HA -0.074 4.266 4.340 0.000 0.000 0.240 2 R C 1.447 177.717 176.300 -0.049 0.000 1.139 2 R CA 2.517 58.593 56.100 -0.041 0.000 0.952 2 R CB -0.922 29.358 30.300 -0.034 0.000 0.854 2 R HN 1.014 nan 8.270 nan 0.000 0.436 3 I N -3.540 117.010 120.570 -0.033 0.000 4.817 3 I HA -0.508 3.662 4.170 0.000 0.000 0.041 3 I C 1.340 177.436 176.117 -0.036 0.000 0.632 3 I CA 2.031 63.314 61.300 -0.029 0.000 0.510 3 I CB -1.347 36.635 38.000 -0.031 0.000 0.512 3 I HN 0.308 nan 8.210 nan 0.000 0.153 4 A N 0.451 123.236 122.820 -0.059 0.000 2.192 4 A HA 0.658 4.978 4.320 0.000 0.000 0.208 4 A C 0.851 178.387 177.584 -0.081 0.000 1.220 4 A CA 1.146 53.144 52.037 -0.065 0.000 0.900 4 A CB 0.879 19.831 19.000 -0.080 0.000 0.937 4 A HN 1.684 nan 8.150 nan 0.000 0.487 5 G N -1.001 107.738 108.800 -0.102 0.000 2.088 5 G HA2 0.412 4.372 3.960 0.000 0.000 0.222 5 G HA3 0.412 4.372 3.960 0.000 0.000 0.222 5 G C 0.213 175.034 174.900 -0.133 0.000 1.690 5 G CA -0.256 44.784 45.100 -0.099 0.000 0.923 5 G HN 0.659 nan 8.290 nan 0.000 0.730 6 I N -0.346 120.173 120.570 -0.086 0.000 4.764 6 I HA -0.389 3.781 4.170 0.000 0.000 0.043 6 I C 1.353 177.414 176.117 -0.094 0.000 0.630 6 I CA 1.919 63.173 61.300 -0.077 0.000 0.615 6 I CB -1.251 36.705 38.000 -0.074 0.000 0.591 6 I HN 0.755 nan 8.210 nan 0.000 0.155 7 N N 3.517 122.117 118.700 -0.166 0.000 2.068 7 N HA 0.091 4.831 4.740 0.000 0.000 0.290 7 N C -0.201 175.260 175.510 -0.083 0.000 1.372 7 N CA 0.657 53.614 53.050 -0.156 0.000 0.863 7 N CB -0.177 38.154 38.487 -0.261 0.000 1.174 7 N HN 0.473 nan 8.380 nan 0.000 0.494 8 I N -0.122 120.420 120.570 -0.045 0.000 2.859 8 I HA 0.371 4.541 4.170 0.000 0.000 0.296 8 I C -2.411 173.707 176.117 0.002 0.000 1.300 8 I CA -2.276 59.013 61.300 -0.018 0.000 1.020 8 I CB 0.755 38.750 38.000 -0.008 0.000 1.823 8 I HN 0.164 nan 8.210 nan 0.000 0.599 9 P HA 0.251 nan 4.420 nan 0.000 0.271 9 P C -0.918 176.419 177.300 0.062 0.000 1.216 9 P CA 0.407 63.522 63.100 0.025 0.000 0.771 9 P CB 1.304 33.016 31.700 0.020 0.000 0.864 10 D N 1.145 121.609 120.400 0.107 0.000 2.661 10 D HA 0.222 4.862 4.640 0.000 0.000 0.228 10 D C 0.357 176.890 176.300 0.390 0.000 1.183 10 D CA -0.193 53.951 54.000 0.239 0.000 0.844 10 D CB 1.441 42.441 40.800 0.334 0.000 1.555 10 D HN 0.503 nan 8.370 nan 0.000 0.453 11 H N -0.833 118.249 119.070 0.020 0.000 4.823 11 H HA -0.165 4.391 4.556 0.000 0.000 0.064 11 H C 0.153 175.505 175.328 0.039 0.000 0.599 11 H CA 1.608 57.672 56.048 0.026 0.000 0.956 11 H CB -1.037 28.731 29.762 0.011 0.000 0.432 11 H HN 0.231 nan 8.280 nan 0.000 0.798 12 K N 3.126 123.621 120.400 0.158 0.000 2.527 12 K HA 0.015 4.335 4.320 0.000 0.000 0.278 12 K C 0.150 176.824 176.600 0.123 0.000 0.981 12 K CA 0.438 56.757 56.287 0.053 0.000 1.009 12 K CB -0.209 32.298 32.500 0.012 0.000 0.895 12 K HN 0.554 nan 8.250 nan 0.000 0.493 13 H N 0.121 119.214 119.070 0.037 0.000 3.058 13 H HA -0.126 4.430 4.556 0.000 0.000 0.347 13 H C 1.466 176.808 175.328 0.024 0.000 1.087 13 H CA 0.054 56.117 56.048 0.025 0.000 1.375 13 H CB 0.528 30.302 29.762 0.021 0.000 1.312 13 H HN 0.761 nan 8.280 nan 0.000 0.607 14 A N 3.235 126.140 122.820 0.141 0.000 1.948 14 A HA -0.219 4.101 4.320 0.000 0.000 0.220 14 A C 2.387 180.017 177.584 0.076 0.000 1.177 14 A CA 2.149 54.233 52.037 0.079 0.000 0.636 14 A CB -0.848 18.178 19.000 0.043 0.000 0.815 14 A HN 0.528 nan 8.150 nan 0.000 0.449 15 V N -0.225 119.744 119.914 0.092 0.000 2.229 15 V HA -0.234 3.886 4.120 0.000 0.000 0.243 15 V C 2.361 178.498 176.094 0.071 0.000 1.042 15 V CA 1.721 64.067 62.300 0.076 0.000 1.000 15 V CB -1.095 30.776 31.823 0.080 0.000 0.637 15 V HN 0.588 nan 8.190 nan 0.000 0.446 16 I N 0.615 121.234 120.570 0.080 0.000 2.423 16 I HA -0.240 3.930 4.170 0.000 0.000 0.254 16 I C 2.374 178.514 176.117 0.038 0.000 1.151 16 I CA 1.596 62.923 61.300 0.045 0.000 1.421 16 I CB -0.264 37.739 38.000 0.005 0.000 1.079 16 I HN 0.333 nan 8.210 nan 0.000 0.431 17 A N 0.539 123.389 122.820 0.050 0.000 1.898 17 A HA -0.047 4.273 4.320 0.000 0.000 0.214 17 A C 2.163 179.768 177.584 0.034 0.000 1.183 17 A CA 0.829 52.891 52.037 0.041 0.000 0.622 17 A CB -0.722 18.309 19.000 0.052 0.000 0.824 17 A HN 0.459 nan 8.150 nan 0.000 0.444 18 L N 0.474 121.720 121.223 0.039 0.000 2.127 18 L HA -0.187 4.153 4.340 0.000 0.000 0.211 18 L C 2.946 179.839 176.870 0.038 0.000 1.089 18 L CA 1.801 56.661 54.840 0.033 0.000 0.757 18 L CB -0.698 41.385 42.059 0.040 0.000 0.899 18 L HN 0.671 nan 8.230 nan 0.000 0.434 19 T N -4.543 110.039 114.554 0.047 0.000 2.897 19 T HA -0.165 4.185 4.350 0.000 0.000 0.271 19 T C 1.908 176.646 174.700 0.063 0.000 1.084 19 T CA 1.399 63.533 62.100 0.057 0.000 1.123 19 T CB -0.399 68.501 68.868 0.053 0.000 0.865 19 T HN 0.251 nan 8.240 nan 0.000 0.496 20 S N 1.393 117.123 115.700 0.050 0.000 2.400 20 S HA 0.096 4.566 4.470 0.000 0.000 0.232 20 S C 0.937 175.572 174.600 0.059 0.000 1.025 20 S CA 0.417 58.654 58.200 0.061 0.000 0.993 20 S CB -0.702 62.513 63.200 0.025 0.000 0.808 20 S HN 0.606 nan 8.310 nan 0.000 0.478 21 I N 2.656 123.226 120.570 0.000 0.000 2.845 21 I HA -0.120 4.050 4.170 0.000 0.000 0.290 21 I C -0.101 176.063 176.117 0.078 0.000 1.202 21 I CA 0.204 61.469 61.300 -0.058 0.000 1.406 21 I CB -0.161 37.819 38.000 -0.034 0.000 1.383 21 I HN 0.299 nan 8.210 nan 0.000 0.549 22 Y N 6.502 126.787 120.300 -0.026 0.000 2.644 22 Y HA 0.069 4.619 4.550 0.000 0.000 0.356 22 Y C 1.491 177.349 175.900 -0.070 0.000 1.302 22 Y CA -0.292 57.785 58.100 -0.040 0.000 1.885 22 Y CB -0.421 38.014 38.460 -0.042 0.000 1.597 22 Y HN 0.956 nan 8.280 nan 0.000 0.433 23 G N 1.077 109.930 108.800 0.088 0.000 2.507 23 G HA2 -0.079 3.881 3.960 0.000 0.000 0.205 23 G HA3 -0.079 3.881 3.960 0.000 0.000 0.205 23 G C -0.664 174.244 174.900 0.013 0.000 0.996 23 G CA -0.203 44.881 45.100 -0.027 0.000 0.776 23 G HN 0.658 nan 8.290 nan 0.000 0.532 24 V N -1.418 118.545 119.914 0.083 0.000 2.686 24 V HA 1.010 5.130 4.120 0.000 0.000 0.306 24 V C 0.375 176.534 176.094 0.108 0.000 1.065 24 V CA 0.062 62.445 62.300 0.138 0.000 0.894 24 V CB 1.503 33.406 31.823 0.134 0.000 1.004 24 V HN 1.112 nan 8.190 nan 0.000 0.424 25 G N 2.460 111.327 108.800 0.112 0.000 2.887 25 G HA2 0.470 4.430 3.960 0.000 0.000 0.277 25 G HA3 0.470 4.430 3.960 0.000 0.000 0.277 25 G C 0.258 175.198 174.900 0.067 0.000 1.346 25 G CA -0.749 44.399 45.100 0.079 0.000 1.058 25 G HN 0.644 nan 8.290 nan 0.000 0.535 26 K N -0.551 119.880 120.400 0.052 0.000 2.228 26 K HA -0.112 4.208 4.320 0.000 0.000 0.205 26 K C 2.494 179.118 176.600 0.039 0.000 1.045 26 K CA 1.799 58.112 56.287 0.044 0.000 0.931 26 K CB -0.606 31.916 32.500 0.036 0.000 0.727 26 K HN 0.457 nan 8.250 nan 0.000 0.458 27 T N 0.453 115.030 114.554 0.039 0.000 2.735 27 T HA -0.036 4.314 4.350 0.000 0.000 0.256 27 T C 1.935 176.649 174.700 0.023 0.000 1.042 27 T CA 0.571 62.686 62.100 0.025 0.000 1.147 27 T CB 0.006 68.885 68.868 0.018 0.000 0.865 27 T HN 0.097 nan 8.240 nan 0.000 0.421 28 R N 1.020 121.547 120.500 0.046 0.000 2.148 28 R HA 0.068 4.408 4.340 0.000 0.000 0.223 28 R C 2.702 179.041 176.300 0.065 0.000 1.088 28 R CA 0.921 57.054 56.100 0.055 0.000 0.985 28 R CB -0.567 29.824 30.300 0.153 0.000 0.880 28 R HN 0.365 nan 8.270 nan 0.000 0.451 29 S N 0.285 116.024 115.700 0.065 0.000 2.406 29 S HA -0.074 4.396 4.470 0.000 0.000 0.224 29 S C 1.882 176.507 174.600 0.042 0.000 1.030 29 S CA 1.025 59.259 58.200 0.057 0.000 0.958 29 S CB 0.070 63.305 63.200 0.058 0.000 0.811 29 S HN 0.308 nan 8.310 nan 0.000 0.489 30 K N 0.271 120.692 120.400 0.035 0.000 2.228 30 K HA 0.163 4.483 4.320 0.000 0.000 0.202 30 K C 1.981 178.591 176.600 0.016 0.000 1.051 30 K CA 0.921 57.224 56.287 0.027 0.000 0.960 30 K CB -0.346 32.169 32.500 0.025 0.000 0.743 30 K HN 0.390 nan 8.250 nan 0.000 0.458 31 A N 1.447 124.274 122.820 0.012 0.000 1.898 31 A HA -0.037 4.283 4.320 0.000 0.000 0.214 31 A C 2.029 179.615 177.584 0.004 0.000 1.183 31 A CA 0.791 52.829 52.037 0.001 0.000 0.622 31 A CB -0.474 18.519 19.000 -0.012 0.000 0.824 31 A HN 0.444 nan 8.150 nan 0.000 0.444 32 I N -0.323 120.255 120.570 0.013 0.000 2.335 32 I HA -0.249 3.921 4.170 0.000 0.000 0.251 32 I C 2.137 178.263 176.117 0.015 0.000 1.129 32 I CA 1.117 62.428 61.300 0.017 0.000 1.402 32 I CB -0.072 37.949 38.000 0.034 0.000 1.069 32 I HN 0.351 nan 8.210 nan 0.000 0.424 33 L N 0.725 121.958 121.223 0.015 0.000 1.955 33 L HA -0.228 4.112 4.340 0.000 0.000 0.213 33 L C 2.864 179.737 176.870 0.005 0.000 1.072 33 L CA 1.723 56.570 54.840 0.011 0.000 0.755 33 L CB -0.952 41.115 42.059 0.013 0.000 0.888 33 L HN 0.302 nan 8.230 nan 0.000 0.432 34 A N -0.283 122.538 122.820 0.003 0.000 1.908 34 A HA -0.218 4.102 4.320 0.000 0.000 0.218 34 A C 2.465 180.048 177.584 -0.002 0.000 1.181 34 A CA 1.924 53.960 52.037 -0.001 0.000 0.627 34 A CB -0.832 18.166 19.000 -0.003 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.445 35 A N -0.338 122.482 122.820 -0.001 0.000 1.902 35 A HA 0.162 4.482 4.320 0.000 0.000 0.217 35 A C 2.471 180.055 177.584 0.000 0.000 1.181 35 A CA 2.138 54.174 52.037 -0.002 0.000 0.623 35 A CB -0.894 18.104 19.000 -0.003 0.000 0.818 35 A HN 1.065 nan 8.150 nan 0.000 0.443 36 A N -2.031 120.791 122.820 0.003 0.000 1.970 36 A HA 0.396 4.716 4.320 0.000 0.000 0.216 36 A C 1.710 179.295 177.584 0.002 0.000 1.170 36 A CA 1.558 53.598 52.037 0.004 0.000 0.645 36 A CB -0.618 18.387 19.000 0.008 0.000 0.816 36 A HN 1.962 nan 8.150 nan 0.000 0.447 37 G N -1.048 107.752 108.800 0.000 0.000 2.337 37 G HA2 0.001 3.961 3.960 0.000 0.000 0.134 37 G HA3 0.001 3.961 3.960 0.000 0.000 0.134 37 G C -0.460 174.438 174.900 -0.003 0.000 1.052 37 G CA -0.077 45.022 45.100 -0.002 0.000 0.737 37 G HN 0.327 nan 8.290 nan 0.000 0.485 38 I N -0.088 120.481 120.570 -0.002 0.000 2.730 38 I HA 0.803 4.973 4.170 0.000 0.000 0.298 38 I C 0.847 176.960 176.117 -0.007 0.000 1.089 38 I CA -0.832 60.465 61.300 -0.004 0.000 1.041 38 I CB 1.321 39.322 38.000 0.001 0.000 1.235 38 I HN 0.298 nan 8.210 nan 0.000 0.423 39 A N 4.512 127.323 122.820 -0.015 0.000 2.296 39 A HA 0.416 4.736 4.320 0.000 0.000 0.276 39 A C 0.964 178.533 177.584 -0.024 0.000 1.356 39 A CA 0.173 52.195 52.037 -0.024 0.000 0.825 39 A CB 0.454 19.431 19.000 -0.038 0.000 1.308 39 A HN 0.781 nan 8.150 nan 0.000 0.515 40 E N -1.006 119.168 120.200 -0.043 0.000 2.228 40 E HA -0.029 4.321 4.350 0.000 0.000 0.197 40 E C 0.955 177.483 176.600 -0.120 0.000 0.909 40 E CA 0.527 56.904 56.400 -0.038 0.000 0.911 40 E CB -0.382 29.303 29.700 -0.024 0.000 0.887 40 E HN 0.639 nan 8.360 nan 0.000 0.481 41 D N 1.944 122.200 120.400 -0.240 0.000 2.218 41 D HA -0.077 4.563 4.640 0.000 0.000 0.204 41 D C 1.065 177.191 176.300 -0.291 0.000 0.976 41 D CA 0.482 54.175 54.000 -0.512 0.000 0.853 41 D CB -0.361 40.224 40.800 -0.357 0.000 0.939 41 D HN 0.061 nan 8.370 nan 0.000 0.481 42 V N -0.045 119.794 119.914 -0.124 0.000 2.681 42 V HA -0.062 4.058 4.120 0.000 0.000 0.306 42 V C 0.165 176.262 176.094 0.006 0.000 1.077 42 V CA -0.490 61.781 62.300 -0.049 0.000 1.224 42 V CB -0.128 31.677 31.823 -0.028 0.000 0.879 42 V HN -0.127 nan 8.190 nan 0.000 0.494 43 K N 5.230 125.642 120.400 0.019 0.000 2.273 43 K HA 0.425 4.745 4.320 0.000 0.000 0.287 43 K C 0.809 177.423 176.600 0.023 0.000 1.089 43 K CA -0.302 56.014 56.287 0.048 0.000 0.909 43 K CB 0.702 33.214 32.500 0.019 0.000 1.123 43 K HN 0.709 nan 8.250 nan 0.000 0.473 44 I N 0.223 120.818 120.570 0.041 0.000 2.367 44 I HA -0.395 3.775 4.170 0.000 0.000 0.256 44 I C 1.642 177.768 176.117 0.016 0.000 1.132 44 I CA 1.628 62.945 61.300 0.028 0.000 1.397 44 I CB -1.413 36.609 38.000 0.038 0.000 1.074 44 I HN 0.548 nan 8.210 nan 0.000 0.435 45 S N 1.806 117.513 115.700 0.011 0.000 2.357 45 S HA -0.179 4.291 4.470 0.000 0.000 0.221 45 S C 1.806 176.381 174.600 -0.041 0.000 1.031 45 S CA 0.913 59.105 58.200 -0.014 0.000 0.982 45 S CB -0.832 62.337 63.200 -0.053 0.000 0.853 45 S HN 0.737 nan 8.310 nan 0.000 0.458 46 E N 1.717 121.884 120.200 -0.054 0.000 2.358 46 E HA 0.160 4.510 4.350 0.000 0.000 0.195 46 E C 0.443 177.027 176.600 -0.027 0.000 1.010 46 E CA -0.070 56.300 56.400 -0.049 0.000 0.856 46 E CB -0.795 28.872 29.700 -0.054 0.000 0.795 46 E HN 0.509 nan 8.360 nan 0.000 0.504 47 L N 2.369 123.581 121.223 -0.017 0.000 2.578 47 L HA -0.010 4.330 4.340 0.000 0.000 0.279 47 L C 0.312 177.175 176.870 -0.010 0.000 1.227 47 L CA -0.098 54.735 54.840 -0.011 0.000 0.900 47 L CB 0.294 42.351 42.059 -0.004 0.000 1.144 47 L HN 0.159 nan 8.230 nan 0.000 0.496 48 S N 1.833 117.527 115.700 -0.010 0.000 2.606 48 S HA -0.043 4.427 4.470 0.000 0.000 0.257 48 S C 0.932 175.528 174.600 -0.006 0.000 1.327 48 S CA -0.570 57.625 58.200 -0.009 0.000 0.984 48 S CB 1.028 64.223 63.200 -0.008 0.000 0.941 48 S HN 0.715 nan 8.310 nan 0.000 0.576 49 E N 1.631 121.828 120.200 -0.005 0.000 2.012 49 E HA -0.157 4.193 4.350 0.000 0.000 0.211 49 E C 2.216 178.814 176.600 -0.003 0.000 1.029 49 E CA 2.056 58.454 56.400 -0.004 0.000 0.867 49 E CB -1.294 28.404 29.700 -0.003 0.000 0.790 49 E HN 0.727 nan 8.360 nan 0.000 0.482 50 G N 0.052 108.850 108.800 -0.003 0.000 2.606 50 G HA2 -0.364 3.596 3.960 0.000 0.000 0.223 50 G HA3 -0.364 3.596 3.960 0.000 0.000 0.223 50 G C 1.229 176.128 174.900 -0.002 0.000 1.106 50 G CA 1.242 46.340 45.100 -0.002 0.000 0.745 50 G HN 0.469 nan 8.290 nan 0.000 0.597 51 Q N -0.873 118.925 119.800 -0.003 0.000 2.491 51 Q HA 0.212 4.552 4.340 0.000 0.000 0.214 51 Q C 1.445 177.445 176.000 0.000 0.000 0.970 51 Q CA 0.235 56.036 55.803 -0.002 0.000 0.960 51 Q CB 0.144 28.879 28.738 -0.004 0.000 0.996 51 Q HN 0.594 nan 8.270 nan 0.000 0.524 52 I N -1.226 119.344 120.570 0.000 0.000 4.916 52 I HA -0.004 4.166 4.170 0.000 0.000 0.335 52 I C 0.533 176.650 176.117 0.001 0.000 1.274 52 I CA 0.358 61.659 61.300 0.002 0.000 1.365 52 I CB 0.811 38.811 38.000 0.001 0.000 1.395 52 I HN -0.135 nan 8.210 nan 0.000 0.485 53 D N 0.536 120.937 120.400 0.001 0.000 2.077 53 D HA -0.184 4.456 4.640 0.000 0.000 0.196 53 D C 2.214 178.516 176.300 0.003 0.000 0.986 53 D CA 2.390 56.390 54.000 0.001 0.000 0.829 53 D CB -0.877 39.923 40.800 0.000 0.000 0.983 53 D HN 0.437 nan 8.370 nan 0.000 0.453 54 T N -0.250 114.306 114.554 0.003 0.000 2.778 54 T HA -0.148 4.202 4.350 0.000 0.000 0.269 54 T C 2.213 176.918 174.700 0.009 0.000 1.050 54 T CA 0.907 63.010 62.100 0.005 0.000 1.137 54 T CB -0.723 68.147 68.868 0.004 0.000 0.860 54 T HN 0.133 nan 8.240 nan 0.000 0.468 55 L N 0.620 121.848 121.223 0.009 0.000 1.955 55 L HA -0.120 4.220 4.340 0.000 0.000 0.213 55 L C 3.298 180.176 176.870 0.013 0.000 1.072 55 L CA 2.035 56.883 54.840 0.012 0.000 0.755 55 L CB -0.753 41.312 42.059 0.010 0.000 0.888 55 L HN 0.205 nan 8.230 nan 0.000 0.432 56 R N 0.225 120.729 120.500 0.007 0.000 2.094 56 R HA -0.227 4.113 4.340 0.000 0.000 0.239 56 R C 2.009 178.315 176.300 0.010 0.000 1.137 56 R CA 2.104 58.207 56.100 0.004 0.000 0.943 56 R CB -0.679 29.620 30.300 -0.002 0.000 0.850 56 R HN 0.364 nan 8.270 nan 0.000 0.433 57 D N 0.196 120.602 120.400 0.010 0.000 2.106 57 D HA -0.199 4.441 4.640 0.000 0.000 0.191 57 D C 1.876 178.187 176.300 0.019 0.000 0.997 57 D CA 1.514 55.522 54.000 0.012 0.000 0.834 57 D CB 0.056 40.861 40.800 0.009 0.000 0.956 57 D HN 0.263 nan 8.370 nan 0.000 0.448 58 E N -0.682 119.530 120.200 0.022 0.000 2.072 58 E HA -0.093 4.257 4.350 0.000 0.000 0.190 58 E C 1.966 178.595 176.600 0.048 0.000 0.982 58 E CA 0.296 56.714 56.400 0.029 0.000 0.803 58 E CB 0.046 29.761 29.700 0.024 0.000 0.755 58 E HN 0.082 nan 8.360 nan 0.000 0.453 59 V N 0.589 120.533 119.914 0.049 0.000 3.186 59 V HA -0.147 3.973 4.120 0.000 0.000 0.270 59 V C 1.771 177.905 176.094 0.068 0.000 1.149 59 V CA 1.508 63.851 62.300 0.071 0.000 1.160 59 V CB -0.344 31.508 31.823 0.048 0.000 0.758 59 V HN 0.393 nan 8.190 nan 0.000 0.516 60 A N -0.586 122.263 122.820 0.048 0.000 2.168 60 A HA -0.021 4.299 4.320 0.000 0.000 0.215 60 A C 2.144 179.763 177.584 0.058 0.000 1.152 60 A CA 0.902 52.962 52.037 0.039 0.000 0.716 60 A CB -0.253 18.762 19.000 0.024 0.000 0.794 60 A HN 0.502 nan 8.150 nan 0.000 0.465 61 K N -0.681 119.770 120.400 0.084 0.000 2.005 61 K HA 0.077 4.397 4.320 0.000 0.000 0.206 61 K C 0.321 177.032 176.600 0.184 0.000 1.044 61 K CA 0.246 56.594 56.287 0.102 0.000 0.942 61 K CB -0.677 31.871 32.500 0.080 0.000 0.727 61 K HN 0.398 nan 8.250 nan 0.000 0.439 62 F N 3.221 123.175 119.950 0.006 0.000 2.467 62 F HA 0.085 4.612 4.527 -0.000 0.000 0.362 62 F C 0.129 175.935 175.800 0.011 0.000 1.090 62 F CA -1.691 56.314 58.000 0.009 0.000 1.202 62 F CB 0.183 39.190 39.000 0.011 0.000 1.113 62 F HN -0.276 nan 8.300 nan 0.000 0.541 63 V N 6.885 126.739 119.914 -0.101 0.000 2.720 63 V HA 0.230 4.350 4.120 0.000 0.000 0.307 63 V C 0.187 176.059 176.094 -0.370 0.000 1.071 63 V CA 0.349 62.521 62.300 -0.213 0.000 1.199 63 V CB -0.009 31.707 31.823 -0.179 0.000 0.900 63 V HN 0.651 nan 8.190 nan 0.000 0.494 64 V N 0.568 120.370 119.914 -0.187 0.000 3.182 64 V HA 0.752 4.872 4.120 0.000 0.000 0.308 64 V C 0.221 176.279 176.094 -0.059 0.000 1.240 64 V CA -0.915 61.297 62.300 -0.147 0.000 1.063 64 V CB 1.527 33.291 31.823 -0.099 0.000 1.076 64 V HN 0.728 nan 8.190 nan 0.000 0.446 65 E N 0.996 121.201 120.200 0.007 0.000 3.425 65 E HA -0.368 3.982 4.350 0.000 0.000 0.407 65 E C 1.435 178.078 176.600 0.072 0.000 1.572 65 E CA 2.149 58.609 56.400 0.101 0.000 1.556 65 E CB -1.722 27.991 29.700 0.023 0.000 1.586 65 E HN 1.458 nan 8.360 nan 0.000 0.451 66 G N 2.406 111.236 108.800 0.050 0.000 2.777 66 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 66 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 66 G C 1.009 175.907 174.900 -0.003 0.000 1.295 66 G CA 2.179 47.294 45.100 0.025 0.000 0.800 66 G HN 0.593 nan 8.290 nan 0.000 0.637 67 D N 0.532 120.922 120.400 -0.015 0.000 2.263 67 D HA -0.190 4.450 4.640 0.000 0.000 0.193 67 D C 2.485 178.760 176.300 -0.041 0.000 1.013 67 D CA 1.121 55.104 54.000 -0.027 0.000 0.892 67 D CB -0.307 40.473 40.800 -0.033 0.000 0.909 67 D HN 0.361 nan 8.370 nan 0.000 0.449 68 L N 0.453 121.644 121.223 -0.053 0.000 1.982 68 L HA -0.081 4.259 4.340 0.000 0.000 0.206 68 L C 2.668 179.508 176.870 -0.050 0.000 1.078 68 L CA 0.808 55.605 54.840 -0.071 0.000 0.749 68 L CB -0.328 41.674 42.059 -0.095 0.000 0.894 68 L HN -0.104 nan 8.230 nan 0.000 0.436 69 R N 0.010 120.487 120.500 -0.038 0.000 2.249 69 R HA -0.171 4.169 4.340 0.000 0.000 0.230 69 R C 2.043 178.319 176.300 -0.040 0.000 1.121 69 R CA 0.881 56.953 56.100 -0.046 0.000 0.997 69 R CB -0.606 29.663 30.300 -0.050 0.000 0.867 69 R HN 0.300 nan 8.270 nan 0.000 0.465 70 R N 1.190 121.672 120.500 -0.031 0.000 2.040 70 R HA 0.002 4.342 4.340 0.000 0.000 0.219 70 R C 2.085 178.366 176.300 -0.032 0.000 1.216 70 R CA 1.159 57.242 56.100 -0.028 0.000 0.952 70 R CB -0.621 29.667 30.300 -0.020 0.000 0.833 70 R HN 0.061 nan 8.270 nan 0.000 0.456 71 E N 0.360 120.542 120.200 -0.030 0.000 2.171 71 E HA -0.227 4.123 4.350 0.000 0.000 0.197 71 E C 1.961 178.541 176.600 -0.033 0.000 0.997 71 E CA 1.504 57.887 56.400 -0.028 0.000 0.810 71 E CB -0.167 29.520 29.700 -0.023 0.000 0.738 71 E HN 0.455 nan 8.360 nan 0.000 0.467 72 I N 0.487 121.033 120.570 -0.039 0.000 2.423 72 I HA -0.269 3.901 4.170 0.000 0.000 0.254 72 I C 1.903 177.986 176.117 -0.057 0.000 1.151 72 I CA 1.010 62.284 61.300 -0.043 0.000 1.421 72 I CB 0.082 38.055 38.000 -0.045 0.000 1.079 72 I HN 0.021 nan 8.210 nan 0.000 0.431 73 S N 0.323 115.988 115.700 -0.058 0.000 2.425 73 S HA -0.033 4.437 4.470 0.000 0.000 0.225 73 S C 1.816 176.374 174.600 -0.069 0.000 1.024 73 S CA 1.013 59.171 58.200 -0.071 0.000 0.951 73 S CB -0.069 63.095 63.200 -0.059 0.000 0.796 73 S HN 0.402 nan 8.310 nan 0.000 0.498 74 M N 1.954 121.525 119.600 -0.050 0.000 2.175 74 M HA -0.081 4.399 4.480 0.000 0.000 0.264 74 M C 2.455 178.730 176.300 -0.042 0.000 1.063 74 M CA 1.477 56.753 55.300 -0.040 0.000 1.119 74 M CB -0.835 31.749 32.600 -0.027 0.000 1.377 74 M HN 0.422 nan 8.290 nan 0.000 0.415 75 S N 1.017 116.691 115.700 -0.043 0.000 2.382 75 S HA -0.082 4.388 4.470 0.000 0.000 0.228 75 S C 1.803 176.367 174.600 -0.060 0.000 1.027 75 S CA 1.020 59.198 58.200 -0.037 0.000 0.991 75 S CB -0.938 62.246 63.200 -0.026 0.000 0.823 75 S HN 0.484 nan 8.310 nan 0.000 0.469 76 I N 1.882 122.386 120.570 -0.108 0.000 2.315 76 I HA -0.124 4.046 4.170 0.000 0.000 0.248 76 I C 2.800 178.817 176.117 -0.167 0.000 1.117 76 I CA 1.397 62.570 61.300 -0.212 0.000 1.404 76 I CB -0.305 37.505 38.000 -0.317 0.000 1.071 76 I HN 0.355 nan 8.210 nan 0.000 0.419 77 K N 1.502 121.839 120.400 -0.104 0.000 2.031 77 K HA -0.196 4.124 4.320 0.000 0.000 0.205 77 K C 2.373 178.955 176.600 -0.031 0.000 1.049 77 K CA 1.065 57.315 56.287 -0.062 0.000 0.939 77 K CB -0.160 32.312 32.500 -0.047 0.000 0.717 77 K HN 0.106 nan 8.250 nan 0.000 0.438 78 R N 1.047 121.531 120.500 -0.025 0.000 2.140 78 R HA -0.200 4.140 4.340 0.000 0.000 0.250 78 R C 2.281 178.585 176.300 0.006 0.000 1.150 78 R CA 2.225 58.321 56.100 -0.008 0.000 0.966 78 R CB -0.466 29.831 30.300 -0.005 0.000 0.869 78 R HN 0.330 nan 8.270 nan 0.000 0.445 79 L N -2.068 119.161 121.223 0.011 0.000 2.209 79 L HA 0.066 4.406 4.340 0.000 0.000 0.207 79 L C 2.554 179.452 176.870 0.047 0.000 1.094 79 L CA 0.764 55.627 54.840 0.038 0.000 0.790 79 L CB -0.503 41.595 42.059 0.065 0.000 0.932 79 L HN 0.026 nan 8.230 nan 0.000 0.447 80 M N 1.519 121.141 119.600 0.037 0.000 2.091 80 M HA -0.168 4.312 4.480 0.000 0.000 0.259 80 M C 1.925 178.239 176.300 0.023 0.000 1.076 80 M CA 2.180 57.504 55.300 0.040 0.000 1.111 80 M CB -0.672 31.940 32.600 0.020 0.000 1.291 80 M HN 0.455 nan 8.290 nan 0.000 0.417 81 D N 0.380 120.786 120.400 0.011 0.000 2.389 81 D HA -0.153 4.487 4.640 0.000 0.000 0.221 81 D C 1.726 178.034 176.300 0.013 0.000 0.974 81 D CA 0.842 54.847 54.000 0.009 0.000 0.923 81 D CB -0.705 40.097 40.800 0.002 0.000 0.892 81 D HN 0.387 nan 8.370 nan 0.000 0.518 82 L N -0.299 120.936 121.223 0.019 0.000 2.049 82 L HA 0.145 4.485 4.340 0.000 0.000 0.203 82 L C 1.552 178.438 176.870 0.027 0.000 1.074 82 L CA 1.404 56.258 54.840 0.023 0.000 0.749 82 L CB -0.182 41.894 42.059 0.028 0.000 0.907 82 L HN 0.392 nan 8.230 nan 0.000 0.439 83 G N -0.908 107.912 108.800 0.033 0.000 2.145 83 G HA2 -0.205 3.755 3.960 0.000 0.000 0.145 83 G HA3 -0.205 3.755 3.960 0.000 0.000 0.145 83 G C 0.023 174.954 174.900 0.051 0.000 1.017 83 G CA -0.095 45.027 45.100 0.036 0.000 0.682 83 G HN 0.505 nan 8.290 nan 0.000 0.504 84 C N -2.080 117.256 119.300 0.061 0.000 2.358 84 C HA 0.781 5.241 4.460 0.000 0.000 0.354 84 C C 1.636 176.695 174.990 0.114 0.000 1.183 84 C CA -0.706 58.365 59.018 0.090 0.000 2.150 84 C CB 0.817 28.607 27.740 0.083 0.000 2.361 84 C HN 0.466 nan 8.230 nan 0.000 0.535 85 Y N 1.567 121.869 120.300 0.004 0.000 2.139 85 Y HA -0.185 4.364 4.550 0.000 0.000 0.282 85 Y C 2.723 178.609 175.900 -0.024 0.000 1.179 85 Y CA 2.546 60.639 58.100 -0.011 0.000 1.161 85 Y CB -0.380 38.071 38.460 -0.014 0.000 0.970 85 Y HN 0.796 nan 8.280 nan 0.000 0.511 86 R N -0.907 119.632 120.500 0.066 0.000 2.113 86 R HA -0.215 4.125 4.340 0.000 0.000 0.231 86 R C 2.621 178.898 176.300 -0.039 0.000 1.129 86 R CA 1.631 57.728 56.100 -0.005 0.000 0.915 86 R CB -1.304 29.057 30.300 0.102 0.000 0.837 86 R HN 0.493 nan 8.270 nan 0.000 0.430 87 G N 1.068 109.939 108.800 0.117 0.000 2.440 87 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 87 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 87 G C 1.489 176.417 174.900 0.047 0.000 1.154 87 G CA 0.794 46.023 45.100 0.214 0.000 0.767 87 G HN 0.152 nan 8.290 nan 0.000 0.552 88 L N -0.061 121.126 121.223 -0.060 0.000 2.089 88 L HA -0.178 4.162 4.340 0.000 0.000 0.213 88 L C 3.197 179.934 176.870 -0.220 0.000 1.079 88 L CA 1.264 56.028 54.840 -0.126 0.000 0.758 88 L CB -0.387 41.580 42.059 -0.154 0.000 0.891 88 L HN 0.124 nan 8.230 nan 0.000 0.433 89 R N -0.783 119.489 120.500 -0.380 0.000 2.081 89 R HA -0.126 4.214 4.340 0.000 0.000 0.235 89 R C 2.226 178.339 176.300 -0.310 0.000 1.131 89 R CA 1.218 57.061 56.100 -0.428 0.000 0.960 89 R CB -0.802 29.164 30.300 -0.557 0.000 0.856 89 R HN 0.551 nan 8.270 nan 0.000 0.436 90 H N 0.954 119.962 119.070 -0.102 0.000 2.321 90 H HA -0.095 4.461 4.556 0.000 0.000 0.300 90 H C 2.061 177.355 175.328 -0.058 0.000 1.087 90 H CA 1.746 57.754 56.048 -0.067 0.000 1.319 90 H CB -0.181 29.551 29.762 -0.051 0.000 1.379 90 H HN 0.264 nan 8.280 nan 0.000 0.501 91 R N 0.874 121.412 120.500 0.064 0.000 2.357 91 R HA 0.017 4.357 4.340 0.000 0.000 0.202 91 R C 1.307 177.599 176.300 -0.012 0.000 1.047 91 R CA 0.750 56.862 56.100 0.020 0.000 1.034 91 R CB 0.171 30.478 30.300 0.011 0.000 0.875 91 R HN 0.025 nan 8.270 nan 0.000 0.473 92 R N 0.077 120.553 120.500 -0.041 0.000 2.476 92 R HA 0.141 4.481 4.340 0.000 0.000 0.276 92 R C 0.511 176.781 176.300 -0.050 0.000 0.941 92 R CA 0.549 56.617 56.100 -0.053 0.000 1.088 92 R CB 1.123 31.372 30.300 -0.084 0.000 1.216 92 R HN 0.506 nan 8.270 nan 0.000 0.533 93 G N 2.022 110.798 108.800 -0.039 0.000 2.225 93 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 93 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 93 G C 0.055 174.924 174.900 -0.052 0.000 1.024 93 G CA 0.438 45.520 45.100 -0.030 0.000 0.784 93 G HN 0.174 nan 8.290 nan 0.000 0.507 94 L N 0.609 121.775 121.223 -0.095 0.000 2.330 94 L HA 0.501 4.841 4.340 0.000 0.000 0.271 94 L C -1.704 175.083 176.870 -0.138 0.000 1.013 94 L CA -2.561 52.217 54.840 -0.103 0.000 0.816 94 L CB 2.014 44.004 42.059 -0.114 0.000 1.287 94 L HN -0.102 nan 8.230 nan 0.000 0.435 95 P HA -0.019 nan 4.420 nan 0.000 0.265 95 P C 0.353 177.580 177.300 -0.122 0.000 1.193 95 P CA 0.000 63.049 63.100 -0.086 0.000 0.765 95 P CB 1.208 32.885 31.700 -0.039 0.000 0.823 96 V N 3.659 123.490 119.914 -0.138 0.000 3.307 96 V HA 0.044 4.164 4.120 0.000 0.000 0.253 96 V C 2.234 178.317 176.094 -0.019 0.000 1.149 96 V CA 0.954 63.173 62.300 -0.136 0.000 1.112 96 V CB -1.049 30.650 31.823 -0.206 0.000 0.777 96 V HN 0.387 nan 8.190 nan 0.000 0.464 97 R N 1.415 121.911 120.500 -0.007 0.000 2.357 97 R HA 0.145 4.485 4.340 0.000 0.000 0.202 97 R C 1.458 177.776 176.300 0.029 0.000 1.047 97 R CA 0.575 56.685 56.100 0.018 0.000 1.034 97 R CB -0.910 29.398 30.300 0.014 0.000 0.875 97 R HN 0.601 nan 8.270 nan 0.000 0.473 98 G N 0.837 109.661 108.800 0.040 0.000 2.289 98 G HA2 -0.301 3.659 3.960 0.000 0.000 0.280 98 G HA3 -0.301 3.659 3.960 0.000 0.000 0.280 98 G C -0.566 174.355 174.900 0.035 0.000 1.089 98 G CA 0.076 45.211 45.100 0.058 0.000 0.939 98 G HN 0.338 nan 8.290 nan 0.000 0.499 99 Q N -0.922 118.892 119.800 0.023 0.000 2.169 99 Q HA 0.698 5.038 4.340 0.000 0.000 0.234 99 Q C 0.788 176.798 176.000 0.016 0.000 0.980 99 Q CA -0.812 54.999 55.803 0.014 0.000 0.941 99 Q CB 0.705 29.447 28.738 0.006 0.000 1.199 99 Q HN 0.677 nan 8.270 nan 0.000 0.496 100 R N -0.626 119.880 120.500 0.011 0.000 2.389 100 R HA 0.233 4.573 4.340 0.000 0.000 0.295 100 R C 0.319 176.623 176.300 0.006 0.000 1.075 100 R CA 0.241 56.347 56.100 0.010 0.000 1.005 100 R CB 0.191 30.496 30.300 0.008 0.000 0.987 100 R HN 0.812 nan 8.270 nan 0.000 0.452 101 T N 0.032 114.591 114.554 0.007 0.000 3.010 101 T HA -0.071 4.279 4.350 0.000 0.000 0.252 101 T C 1.442 176.143 174.700 0.001 0.000 1.047 101 T CA 0.439 62.539 62.100 0.001 0.000 1.140 101 T CB -0.103 68.766 68.868 0.000 0.000 0.885 101 T HN 0.709 nan 8.240 nan 0.000 0.464 102 K N 1.534 121.936 120.400 0.004 0.000 2.173 102 K HA -0.069 4.251 4.320 0.000 0.000 0.207 102 K C 0.170 176.771 176.600 0.001 0.000 1.046 102 K CA 1.269 57.557 56.287 0.003 0.000 0.929 102 K CB -0.667 31.835 32.500 0.004 0.000 0.720 102 K HN 0.357 nan 8.250 nan 0.000 0.453 103 T N 0.729 115.284 114.554 0.001 0.000 2.933 103 T HA 0.284 4.634 4.350 0.000 0.000 0.305 103 T C -1.471 173.229 174.700 -0.000 0.000 1.092 103 T CA -0.950 61.150 62.100 0.000 0.000 1.008 103 T CB 1.482 70.351 68.868 0.001 0.000 1.102 103 T HN 0.287 nan 8.240 nan 0.000 0.469 104 N N 0.844 119.544 118.700 -0.001 0.000 2.568 104 N HA 0.021 4.761 4.740 0.000 0.000 0.285 104 N C -0.023 175.485 175.510 -0.003 0.000 1.602 104 N CA 0.984 54.033 53.050 -0.002 0.000 1.043 104 N CB -0.784 37.703 38.487 -0.000 0.000 0.920 104 N HN 1.141 nan 8.380 nan 0.000 0.467 105 A N 1.717 124.534 122.820 -0.004 0.000 2.381 105 A HA 0.115 4.435 4.320 0.000 0.000 0.218 105 A C 1.452 179.032 177.584 -0.007 0.000 2.810 105 A CA -0.241 51.792 52.037 -0.007 0.000 1.564 105 A CB 0.160 19.154 19.000 -0.009 0.000 0.368 105 A HN 0.338 nan 8.150 nan 0.000 0.558 106 R N 0.381 120.878 120.500 -0.006 0.000 2.170 106 R HA -0.097 4.243 4.340 0.000 0.000 0.242 106 R C 1.408 177.704 176.300 -0.006 0.000 1.145 106 R CA 2.000 58.097 56.100 -0.006 0.000 0.984 106 R CB -0.816 29.482 30.300 -0.005 0.000 0.869 106 R HN 0.533 nan 8.270 nan 0.000 0.455 107 T N 0.057 114.607 114.554 -0.006 0.000 3.014 107 T HA -0.010 4.340 4.350 0.000 0.000 0.263 107 T C 1.765 176.462 174.700 -0.006 0.000 1.078 107 T CA 0.794 62.891 62.100 -0.005 0.000 1.135 107 T CB 0.082 68.948 68.868 -0.004 0.000 0.895 107 T HN 0.107 nan 8.240 nan 0.000 0.480 108 R N 2.052 122.547 120.500 -0.008 0.000 2.041 108 R HA 0.100 4.440 4.340 0.000 0.000 0.221 108 R C 2.349 178.642 176.300 -0.011 0.000 1.196 108 R CA 1.422 57.516 56.100 -0.010 0.000 0.969 108 R CB -0.208 30.081 30.300 -0.018 0.000 0.858 108 R HN 0.378 nan 8.270 nan 0.000 0.444 109 K N -1.367 119.025 120.400 -0.013 0.000 2.031 109 K HA 0.229 4.549 4.320 0.000 0.000 0.205 109 K C 0.624 177.218 176.600 -0.010 0.000 1.049 109 K CA 1.082 57.362 56.287 -0.013 0.000 0.939 109 K CB -0.139 32.352 32.500 -0.014 0.000 0.717 109 K HN 0.357 nan 8.250 nan 0.000 0.438 110 G N 0.609 109.403 108.800 -0.009 0.000 2.315 110 G HA2 -0.005 3.955 3.960 0.000 0.000 0.296 110 G HA3 -0.005 3.955 3.960 0.000 0.000 0.296 110 G C -3.002 171.894 174.900 -0.007 0.000 1.289 110 G CA -0.641 44.454 45.100 -0.007 0.000 0.996 110 G HN 0.096 nan 8.290 nan 0.000 0.487 111 P HA 0.247 nan 4.420 nan 0.000 0.274 111 P C -0.197 177.100 177.300 -0.005 0.000 1.260 111 P CA -0.317 62.780 63.100 -0.005 0.000 0.793 111 P CB 0.323 32.020 31.700 -0.005 0.000 1.048 112 R N 0.711 121.208 120.500 -0.005 0.000 2.566 112 R HA 0.027 4.367 4.340 0.000 0.000 0.273 112 R C 0.750 177.048 176.300 -0.004 0.000 0.981 112 R CA 0.800 56.897 56.100 -0.004 0.000 1.091 112 R CB -0.491 29.807 30.300 -0.004 0.000 0.924 112 R HN 0.524 nan 8.270 nan 0.000 0.411 113 K N 0.000 120.397 120.400 -0.004 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 113 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543