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 1vjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLKGALSVK FDVKCPADKF FSAFVEDTNR PFEKNGKTEI EAVDLVKKTX DATA SEQUENCE TIQXSGSEIQ KYFKTLKGSI AVTPIGVGDG SHVVWTFHFE KVHKDIDDPH DATA SEQUENCE SIIDESVKYF KKLDEAILNF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 T N 1.888 116.478 114.554 0.060 0.000 3.107 2 T HA 0.312 4.674 4.350 0.020 0.000 0.249 2 T C 1.445 176.209 174.700 0.106 0.000 1.096 2 T CA 0.308 62.454 62.100 0.077 0.000 1.012 2 T CB -0.413 68.497 68.868 0.071 0.000 0.977 2 T HN 0.525 nan 8.240 nan 0.000 0.527 3 L N -0.764 120.524 121.223 0.108 0.000 2.470 3 L HA 0.392 4.744 4.340 0.020 0.000 0.219 3 L C 0.896 177.891 176.870 0.208 0.000 1.071 3 L CA 0.028 54.959 54.840 0.151 0.000 0.850 3 L CB 0.005 42.136 42.059 0.121 0.000 1.040 3 L HN 0.041 nan 8.230 nan 0.000 0.475 4 K N 1.127 121.592 120.400 0.108 0.000 2.172 4 K HA 0.576 4.908 4.320 0.020 0.000 0.276 4 K C -0.037 176.490 176.600 -0.123 0.000 1.013 4 K CA -0.087 56.202 56.287 0.003 0.000 0.913 4 K CB 1.814 34.296 32.500 -0.030 0.000 1.055 4 K HN 0.092 nan 8.250 nan 0.000 0.461 5 G N 0.277 108.728 108.800 -0.582 0.000 2.561 5 G HA2 0.677 4.649 3.960 0.020 0.000 0.310 5 G HA3 0.677 4.649 3.960 0.020 0.000 0.310 5 G C -1.927 172.146 174.900 -1.378 0.000 1.292 5 G CA -0.471 44.191 45.100 -0.730 0.000 0.811 5 G HN 0.661 nan 8.290 nan 0.000 0.482 6 A N -1.326 121.030 122.820 -0.773 0.000 2.606 6 A HA 0.856 5.188 4.320 0.020 0.000 0.293 6 A C -2.118 175.434 177.584 -0.053 0.000 1.082 6 A CA -0.505 51.233 52.037 -0.498 0.000 0.685 6 A CB 2.042 20.820 19.000 -0.370 0.000 1.284 6 A HN 1.960 nan 8.150 nan 0.000 0.408 7 L N 0.614 121.852 121.223 0.025 0.000 2.464 7 L HA 0.832 5.184 4.340 0.020 0.000 0.266 7 L C -0.547 176.274 176.870 -0.081 0.000 0.965 7 L CA 0.189 55.047 54.840 0.029 0.000 0.833 7 L CB 2.116 44.221 42.059 0.078 0.000 1.296 7 L HN 0.920 nan 8.230 nan 0.000 0.405 8 S N 3.240 118.900 115.700 -0.068 0.000 2.541 8 S HA 0.866 5.347 4.470 0.020 0.000 0.280 8 S C -1.842 172.766 174.600 0.014 0.000 1.112 8 S CA -0.455 57.690 58.200 -0.092 0.000 0.925 8 S CB 1.774 64.905 63.200 -0.114 0.000 1.067 8 S HN 0.752 nan 8.310 nan 0.000 0.479 9 V N 4.676 124.638 119.914 0.080 0.000 2.656 9 V HA 0.728 4.860 4.120 0.020 0.000 0.307 9 V C -0.979 175.243 176.094 0.213 0.000 1.051 9 V CA -0.656 61.749 62.300 0.176 0.000 0.893 9 V CB 1.809 33.777 31.823 0.241 0.000 0.999 9 V HN 0.950 nan 8.190 nan 0.000 0.426 10 K N 6.282 126.783 120.400 0.169 0.000 2.345 10 K HA 0.757 5.089 4.320 0.020 0.000 0.255 10 K C -1.505 175.202 176.600 0.179 0.000 0.934 10 K CA -0.482 55.843 56.287 0.063 0.000 0.801 10 K CB 1.701 34.181 32.500 -0.034 0.000 1.137 10 K HN 0.688 nan 8.250 nan 0.000 0.424 11 F N -0.476 119.462 119.950 -0.019 0.000 2.779 11 F HA 0.515 5.052 4.527 0.018 0.000 0.316 11 F C -1.607 174.173 175.800 -0.035 0.000 1.164 11 F CA -1.190 56.800 58.000 -0.016 0.000 0.924 11 F CB 1.068 40.060 39.000 -0.013 0.000 1.348 11 F HN 0.268 nan 8.300 nan 0.000 0.467 12 D N 1.167 121.618 120.400 0.085 0.000 2.340 12 D HA 0.628 5.280 4.640 0.020 0.000 0.240 12 D C -0.856 175.403 176.300 -0.069 0.000 1.001 12 D CA -0.279 53.671 54.000 -0.084 0.000 0.888 12 D CB 2.379 43.166 40.800 -0.022 0.000 1.310 12 D HN 0.747 nan 8.370 nan 0.000 0.474 13 V N -1.187 118.572 119.914 -0.258 0.000 2.914 13 V HA 0.492 4.624 4.120 0.020 0.000 0.314 13 V C 0.859 176.825 176.094 -0.213 0.000 1.084 13 V CA -0.780 61.359 62.300 -0.267 0.000 0.963 13 V CB 2.234 33.669 31.823 -0.646 0.000 1.025 13 V HN 0.399 nan 8.190 nan 0.000 0.432 14 K N 0.757 121.083 120.400 -0.124 0.000 2.155 14 K HA 0.120 4.452 4.320 0.020 0.000 0.203 14 K C 0.837 177.397 176.600 -0.067 0.000 1.052 14 K CA 0.966 57.207 56.287 -0.076 0.000 0.948 14 K CB -0.158 32.326 32.500 -0.027 0.000 0.728 14 K HN 0.737 nan 8.250 nan 0.000 0.448 15 C N 2.904 122.172 119.300 -0.055 0.000 2.679 15 C HA 0.115 4.587 4.460 0.020 0.000 0.417 15 C C -2.051 172.937 174.990 -0.004 0.000 1.302 15 C CA -1.467 57.567 59.018 0.027 0.000 1.973 15 C CB -0.050 27.800 27.740 0.183 0.000 2.715 15 C HN 0.272 nan 8.230 nan 0.000 0.628 16 P HA 0.172 nan 4.420 nan 0.000 0.272 16 P C 0.044 177.396 177.300 0.087 0.000 1.223 16 P CA 0.185 63.303 63.100 0.030 0.000 0.784 16 P CB 0.502 32.227 31.700 0.041 0.000 0.923 17 A N 2.591 125.445 122.820 0.056 0.000 1.877 17 A HA -0.200 4.132 4.320 0.020 0.000 0.216 17 A C 1.795 179.502 177.584 0.204 0.000 1.186 17 A CA 1.764 53.864 52.037 0.107 0.000 0.620 17 A CB -1.325 17.689 19.000 0.023 0.000 0.822 17 A HN 0.515 nan 8.150 nan 0.000 0.443 18 D N -0.568 119.919 120.400 0.144 0.000 2.117 18 D HA -0.170 4.482 4.640 0.020 0.000 0.197 18 D C 1.950 178.381 176.300 0.218 0.000 0.987 18 D CA 1.634 55.739 54.000 0.174 0.000 0.829 18 D CB -0.182 40.681 40.800 0.106 0.000 0.961 18 D HN 0.582 nan 8.370 nan 0.000 0.460 19 K N 0.035 120.543 120.400 0.179 0.000 2.026 19 K HA -0.161 4.171 4.320 0.020 0.000 0.208 19 K C 2.232 178.946 176.600 0.190 0.000 1.048 19 K CA 0.737 57.120 56.287 0.160 0.000 0.929 19 K CB -0.290 32.294 32.500 0.139 0.000 0.713 19 K HN -0.011 nan 8.250 nan 0.000 0.439 20 F N 0.919 120.933 119.950 0.108 0.000 2.069 20 F HA -0.207 4.332 4.527 0.020 0.000 0.298 20 F C 1.997 177.908 175.800 0.186 0.000 1.113 20 F CA 1.677 59.744 58.000 0.112 0.000 1.214 20 F CB -0.556 38.483 39.000 0.064 0.000 0.978 20 F HN 0.097 nan 8.300 nan 0.000 0.474 21 F N 0.331 120.393 119.950 0.187 0.000 2.102 21 F HA -0.212 4.325 4.527 0.017 0.000 0.298 21 F C 2.536 178.403 175.800 0.111 0.000 1.105 21 F CA 2.048 60.147 58.000 0.165 0.000 1.239 21 F CB -0.825 38.284 39.000 0.181 0.000 0.991 21 F HN -0.088 nan 8.300 nan 0.000 0.474 22 S N 0.465 116.233 115.700 0.113 0.000 2.359 22 S HA -0.215 4.267 4.470 0.020 0.000 0.224 22 S C 2.299 176.829 174.600 -0.116 0.000 1.035 22 S CA 1.128 59.318 58.200 -0.018 0.000 1.018 22 S CB -0.922 62.329 63.200 0.085 0.000 0.876 22 S HN 0.562 nan 8.310 nan 0.000 0.448 23 A N 1.060 123.824 122.820 -0.093 0.000 1.908 23 A HA -0.139 4.193 4.320 0.020 0.000 0.218 23 A C 1.914 179.415 177.584 -0.138 0.000 1.181 23 A CA 1.708 53.668 52.037 -0.129 0.000 0.627 23 A CB -0.897 18.018 19.000 -0.141 0.000 0.818 23 A HN 0.503 nan 8.150 nan 0.000 0.445 24 F N 0.899 120.635 119.950 -0.357 0.000 2.075 24 F HA -0.144 4.394 4.527 0.019 0.000 0.297 24 F C 2.293 177.973 175.800 -0.200 0.000 1.113 24 F CA 1.783 59.634 58.000 -0.249 0.000 1.218 24 F CB -0.725 38.132 39.000 -0.238 0.000 0.984 24 F HN 0.022 nan 8.300 nan 0.000 0.472 25 V N 0.482 120.071 119.914 -0.542 0.000 2.282 25 V HA -0.329 3.803 4.120 0.020 0.000 0.249 25 V C 2.420 178.284 176.094 -0.384 0.000 1.057 25 V CA 2.332 64.290 62.300 -0.570 0.000 1.032 25 V CB -0.838 30.684 31.823 -0.501 0.000 0.645 25 V HN 0.341 nan 8.190 nan 0.000 0.447 26 E N 0.481 120.522 120.200 -0.266 0.000 2.072 26 E HA -0.236 4.125 4.350 0.020 0.000 0.191 26 E C 1.810 178.290 176.600 -0.199 0.000 0.985 26 E CA 1.543 57.829 56.400 -0.191 0.000 0.801 26 E CB -0.452 29.166 29.700 -0.136 0.000 0.750 26 E HN 0.628 nan 8.360 nan 0.000 0.452 27 D N -1.108 119.175 120.400 -0.195 0.000 2.263 27 D HA -0.121 4.531 4.640 0.020 0.000 0.208 27 D C 1.549 177.687 176.300 -0.269 0.000 0.971 27 D CA 1.715 55.623 54.000 -0.153 0.000 0.867 27 D CB -0.234 40.577 40.800 0.019 0.000 0.929 27 D HN 0.363 nan 8.370 nan 0.000 0.492 28 T N -2.589 111.737 114.554 -0.381 0.000 3.098 28 T HA -0.086 4.276 4.350 0.020 0.000 0.266 28 T C 1.613 176.121 174.700 -0.319 0.000 1.145 28 T CA 0.392 62.246 62.100 -0.410 0.000 1.092 28 T CB -0.284 68.351 68.868 -0.389 0.000 0.908 28 T HN 0.044 nan 8.240 nan 0.000 0.526 29 N N 1.544 120.094 118.700 -0.250 0.000 2.348 29 N HA -0.022 4.730 4.740 0.020 0.000 0.185 29 N C 0.560 175.942 175.510 -0.213 0.000 1.019 29 N CA 0.648 53.583 53.050 -0.192 0.000 0.880 29 N CB -0.110 38.289 38.487 -0.146 0.000 0.965 29 N HN 0.589 nan 8.380 nan 0.000 0.437 30 R N 1.440 121.768 120.500 -0.287 0.000 2.202 30 R HA 0.298 4.649 4.340 0.020 0.000 0.334 30 R C -2.260 173.756 176.300 -0.473 0.000 1.036 30 R CA -1.550 54.369 56.100 -0.302 0.000 0.878 30 R CB 0.831 30.972 30.300 -0.265 0.000 1.067 30 R HN 0.010 nan 8.270 nan 0.000 0.457 31 P HA -0.059 nan 4.420 nan 0.000 0.269 31 P C -0.140 176.940 177.300 -0.367 0.000 1.217 31 P CA 0.097 63.015 63.100 -0.302 0.000 0.783 31 P CB 0.410 32.038 31.700 -0.119 0.000 0.898 32 F N -0.040 119.886 119.950 -0.041 0.000 2.797 32 F HA 0.113 4.648 4.527 0.012 0.000 0.302 32 F C 1.265 177.045 175.800 -0.034 0.000 1.130 32 F CA 0.428 58.392 58.000 -0.060 0.000 1.387 32 F CB -0.009 38.954 39.000 -0.063 0.000 1.107 32 F HN 0.340 nan 8.300 nan 0.000 0.577 33 E N -2.348 117.918 120.200 0.109 0.000 2.430 33 E HA 0.212 4.574 4.350 0.020 0.000 0.279 33 E C 0.464 177.083 176.600 0.032 0.000 1.003 33 E CA -0.823 55.621 56.400 0.072 0.000 0.801 33 E CB 1.130 30.881 29.700 0.085 0.000 1.313 33 E HN -0.210 nan 8.360 nan 0.000 0.459 34 K N 0.377 120.793 120.400 0.026 0.000 2.059 34 K HA -0.158 4.174 4.320 0.020 0.000 0.212 34 K C 0.414 177.020 176.600 0.009 0.000 1.050 34 K CA 1.927 58.221 56.287 0.012 0.000 0.927 34 K CB -0.205 32.303 32.500 0.014 0.000 0.714 34 K HN 0.440 nan 8.250 nan 0.000 0.447 35 N N 0.096 118.808 118.700 0.020 0.000 2.251 35 N HA 0.092 4.844 4.740 0.020 0.000 0.217 35 N C -0.046 175.479 175.510 0.025 0.000 1.124 35 N CA 0.131 53.192 53.050 0.019 0.000 0.843 35 N CB 0.901 39.401 38.487 0.023 0.000 1.024 35 N HN 0.181 nan 8.380 nan 0.000 0.501 36 G N 0.060 108.876 108.800 0.026 0.000 2.504 36 G HA2 0.397 4.369 3.960 0.020 0.000 0.288 36 G HA3 0.397 4.369 3.960 0.020 0.000 0.288 36 G C -0.417 174.498 174.900 0.025 0.000 1.182 36 G CA -0.269 44.857 45.100 0.044 0.000 0.894 36 G HN 0.062 nan 8.290 nan 0.000 0.521 37 K N -0.225 120.202 120.400 0.045 0.000 2.468 37 K HA 0.519 4.851 4.320 0.020 0.000 0.252 37 K C -1.326 175.310 176.600 0.060 0.000 0.932 37 K CA -0.536 55.770 56.287 0.031 0.000 0.794 37 K CB 2.019 34.538 32.500 0.032 0.000 1.241 37 K HN 0.443 nan 8.250 nan 0.000 0.428 38 T N 3.140 117.716 114.554 0.037 0.000 2.812 38 T HA 0.318 4.680 4.350 0.020 0.000 0.282 38 T C -1.313 173.412 174.700 0.043 0.000 0.990 38 T CA -0.642 61.501 62.100 0.071 0.000 0.960 38 T CB 1.229 70.124 68.868 0.045 0.000 0.948 38 T HN 0.521 nan 8.240 nan 0.000 0.438 39 E N 2.439 122.678 120.200 0.065 0.000 2.210 39 E HA 0.432 4.794 4.350 0.020 0.000 0.266 39 E C -0.469 176.167 176.600 0.059 0.000 0.883 39 E CA -0.657 55.771 56.400 0.046 0.000 0.761 39 E CB 2.059 31.785 29.700 0.043 0.000 1.156 39 E HN 0.533 nan 8.360 nan 0.000 0.412 40 I N 3.284 123.879 120.570 0.042 0.000 2.396 40 I HA 0.004 4.186 4.170 0.020 0.000 0.289 40 I C 1.078 177.227 176.117 0.053 0.000 1.056 40 I CA 0.379 61.711 61.300 0.054 0.000 1.365 40 I CB 0.566 38.588 38.000 0.036 0.000 1.407 40 I HN 0.651 nan 8.210 nan 0.000 0.509 41 E N 4.907 125.146 120.200 0.064 0.000 2.307 41 E HA 0.268 4.630 4.350 0.020 0.000 0.195 41 E C 0.244 176.871 176.600 0.045 0.000 0.975 41 E CA 0.089 56.516 56.400 0.046 0.000 0.878 41 E CB 0.740 30.461 29.700 0.036 0.000 0.845 41 E HN 0.719 nan 8.360 nan 0.000 0.488 42 A N 0.949 123.809 122.820 0.067 0.000 2.547 42 A HA 0.590 4.922 4.320 0.020 0.000 0.297 42 A C -1.491 176.160 177.584 0.112 0.000 1.056 42 A CA -0.515 51.564 52.037 0.070 0.000 0.688 42 A CB 2.274 21.305 19.000 0.052 0.000 1.282 42 A HN -0.012 nan 8.150 nan 0.000 0.400 43 V N 1.586 121.568 119.914 0.113 0.000 2.891 43 V HA 0.705 4.837 4.120 0.020 0.000 0.304 43 V C -2.197 173.982 176.094 0.142 0.000 1.171 43 V CA -0.433 61.971 62.300 0.173 0.000 0.943 43 V CB 2.105 34.034 31.823 0.177 0.000 1.037 43 V HN 1.000 nan 8.190 nan 0.000 0.427 44 D N 4.812 125.305 120.400 0.155 0.000 2.575 44 D HA 0.334 4.986 4.640 0.020 0.000 0.250 44 D C 0.260 176.568 176.300 0.014 0.000 1.279 44 D CA -0.298 53.740 54.000 0.063 0.000 0.925 44 D CB 2.069 42.873 40.800 0.008 0.000 1.261 44 D HN 0.410 nan 8.370 nan 0.000 0.567 45 L N 3.160 124.430 121.223 0.080 0.000 2.478 45 L HA 0.038 4.390 4.340 0.020 0.000 0.223 45 L C 2.093 178.937 176.870 -0.044 0.000 1.140 45 L CA 0.589 55.497 54.840 0.113 0.000 0.842 45 L CB 0.213 42.384 42.059 0.185 0.000 0.953 45 L HN 0.355 nan 8.230 nan 0.000 0.452 46 V N -1.216 118.660 119.914 -0.062 0.000 2.492 46 V HA -0.104 4.028 4.120 0.020 0.000 0.241 46 V C 2.147 178.161 176.094 -0.133 0.000 1.041 46 V CA 1.059 63.315 62.300 -0.072 0.000 1.057 46 V CB -0.206 31.596 31.823 -0.034 0.000 0.711 46 V HN 0.310 nan 8.190 nan 0.000 0.468 47 K N 0.223 120.536 120.400 -0.145 0.000 2.442 47 K HA -0.053 4.279 4.320 0.020 0.000 0.198 47 K C 0.219 176.638 176.600 -0.302 0.000 1.042 47 K CA 0.242 56.431 56.287 -0.163 0.000 0.958 47 K CB -0.036 32.402 32.500 -0.103 0.000 0.766 47 K HN 0.361 nan 8.250 nan 0.000 0.474 48 K N 1.000 121.046 120.400 -0.590 0.000 3.239 48 K HA -0.169 4.163 4.320 0.020 0.000 0.270 48 K C -0.349 175.732 176.600 -0.866 0.000 1.049 48 K CA 1.008 56.474 56.287 -1.369 0.000 0.769 48 K CB -2.334 29.701 32.500 -0.774 0.000 1.305 48 K HN 0.461 nan 8.250 nan 0.000 0.469 52 I N 0.410 121.113 120.570 0.221 0.000 2.646 52 I HA 0.784 4.966 4.170 0.020 0.000 0.299 52 I C -0.238 175.991 176.117 0.187 0.000 1.036 52 I CA -1.007 60.416 61.300 0.206 0.000 1.074 52 I CB 2.146 40.311 38.000 0.276 0.000 1.258 52 I HN 0.603 nan 8.210 nan 0.000 0.430 56 G N 0.100 108.949 108.800 0.082 0.000 2.358 56 G HA2 0.490 4.462 3.960 0.020 0.000 0.303 56 G HA3 0.490 4.462 3.960 0.020 0.000 0.303 56 G C 0.376 175.316 174.900 0.066 0.000 1.537 56 G CA 0.426 45.568 45.100 0.071 0.000 0.928 56 G HN 1.842 nan 8.290 nan 0.000 0.656 57 S N -0.390 115.340 115.700 0.050 0.000 2.400 57 S HA -0.097 4.385 4.470 0.020 0.000 0.232 57 S C 1.577 176.207 174.600 0.050 0.000 1.025 57 S CA 1.957 60.181 58.200 0.039 0.000 0.993 57 S CB -0.065 63.151 63.200 0.026 0.000 0.808 57 S HN 0.540 nan 8.310 nan 0.000 0.478 58 E N 1.116 121.361 120.200 0.075 0.000 2.021 58 E HA 0.072 4.433 4.350 0.020 0.000 0.189 58 E C 2.058 178.770 176.600 0.186 0.000 0.980 58 E CA 0.701 57.170 56.400 0.115 0.000 0.803 58 E CB -0.587 29.179 29.700 0.109 0.000 0.766 58 E HN 0.501 nan 8.360 nan 0.000 0.449 59 I N 1.717 122.388 120.570 0.167 0.000 2.248 59 I HA -0.286 3.896 4.170 0.020 0.000 0.248 59 I C 1.982 178.242 176.117 0.238 0.000 1.107 59 I CA 1.483 62.915 61.300 0.219 0.000 1.373 59 I CB -0.139 37.955 38.000 0.156 0.000 1.055 59 I HN 0.021 nan 8.210 nan 0.000 0.418 60 Q N -0.036 119.847 119.800 0.138 0.000 2.488 60 Q HA -0.110 4.242 4.340 0.020 0.000 0.211 60 Q C 1.942 177.928 176.000 -0.024 0.000 0.967 60 Q CA 0.777 56.626 55.803 0.078 0.000 0.926 60 Q CB -0.075 28.696 28.738 0.055 0.000 0.992 60 Q HN 0.448 nan 8.270 nan 0.000 0.506 61 K N -1.231 119.121 120.400 -0.079 0.000 2.211 61 K HA -0.135 4.197 4.320 0.020 0.000 0.203 61 K C 0.722 176.961 176.600 -0.602 0.000 1.050 61 K CA 1.129 57.205 56.287 -0.351 0.000 0.945 61 K CB 0.172 32.370 32.500 -0.504 0.000 0.732 61 K HN 0.321 nan 8.250 nan 0.000 0.451 62 Y N -1.764 118.364 120.300 -0.286 0.000 2.609 62 Y HA 0.219 4.778 4.550 0.016 0.000 0.281 62 Y C 0.317 175.679 175.900 -0.896 0.000 1.132 62 Y CA -0.399 57.305 58.100 -0.660 0.000 1.264 62 Y CB 0.634 38.565 38.460 -0.881 0.000 1.325 62 Y HN -0.200 nan 8.280 nan 0.000 0.514 63 F N 0.447 120.432 119.950 0.057 0.000 2.493 63 F HA 0.390 4.927 4.527 0.017 0.000 0.329 63 F C 0.856 176.674 175.800 0.030 0.000 1.126 63 F CA -1.221 56.791 58.000 0.020 0.000 0.937 63 F CB 1.793 40.794 39.000 0.000 0.000 1.146 63 F HN -0.285 nan 8.300 nan 0.000 0.442 64 K N 0.410 120.925 120.400 0.191 0.000 2.097 64 K HA 0.012 4.343 4.320 0.020 0.000 0.206 64 K C 0.067 176.755 176.600 0.147 0.000 1.049 64 K CA 1.085 57.450 56.287 0.130 0.000 0.933 64 K CB 0.009 32.570 32.500 0.103 0.000 0.717 64 K HN 0.534 nan 8.250 nan 0.000 0.442 65 T N 0.768 115.438 114.554 0.194 0.000 2.928 65 T HA 0.431 4.792 4.350 0.020 0.000 0.296 65 T C -1.635 173.155 174.700 0.149 0.000 1.000 65 T CA -0.687 61.501 62.100 0.145 0.000 0.989 65 T CB 1.815 70.747 68.868 0.106 0.000 1.005 65 T HN -0.106 nan 8.240 nan 0.000 0.442 66 L N 3.521 124.799 121.223 0.093 0.000 2.406 66 L HA 0.644 4.996 4.340 0.020 0.000 0.272 66 L C -1.017 175.901 176.870 0.080 0.000 0.980 66 L CA -0.319 54.523 54.840 0.004 0.000 0.831 66 L CB 1.283 43.267 42.059 -0.126 0.000 1.253 66 L HN 0.479 nan 8.230 nan 0.000 0.406 67 K N 3.082 123.554 120.400 0.121 0.000 2.318 67 K HA 0.857 5.188 4.320 0.020 0.000 0.249 67 K C -0.622 176.109 176.600 0.218 0.000 0.942 67 K CA -0.942 55.446 56.287 0.167 0.000 0.808 67 K CB 2.223 34.794 32.500 0.119 0.000 1.189 67 K HN 0.760 nan 8.250 nan 0.000 0.428 68 G N 0.483 109.367 108.800 0.139 0.000 2.590 68 G HA2 0.429 4.401 3.960 0.020 0.000 0.310 68 G HA3 0.429 4.401 3.960 0.020 0.000 0.310 68 G C -1.011 173.736 174.900 -0.254 0.000 1.347 68 G CA -0.382 44.510 45.100 -0.347 0.000 0.963 68 G HN 0.380 nan 8.290 nan 0.000 0.494 69 S N 1.145 116.594 115.700 -0.418 0.000 2.473 69 S HA 0.556 5.038 4.470 0.020 0.000 0.307 69 S C -0.432 174.221 174.600 0.088 0.000 1.094 69 S CA -0.453 57.744 58.200 -0.006 0.000 1.070 69 S CB 1.599 64.883 63.200 0.141 0.000 1.019 69 S HN 0.610 nan 8.310 nan 0.000 0.480 70 I N 2.398 123.239 120.570 0.451 0.000 2.525 70 I HA 0.762 4.944 4.170 0.020 0.000 0.301 70 I C -0.661 175.626 176.117 0.284 0.000 0.992 70 I CA -0.675 60.912 61.300 0.477 0.000 1.162 70 I CB 1.330 39.687 38.000 0.595 0.000 1.332 70 I HN 0.723 nan 8.210 nan 0.000 0.458 71 A N 6.836 129.744 122.820 0.148 0.000 2.375 71 A HA 0.688 5.020 4.320 0.020 0.000 0.295 71 A C -1.564 176.027 177.584 0.012 0.000 1.066 71 A CA -0.434 51.643 52.037 0.066 0.000 0.722 71 A CB 1.413 20.422 19.000 0.014 0.000 1.206 71 A HN 0.397 nan 8.150 nan 0.000 0.435 72 V N 2.475 122.397 119.914 0.014 0.000 2.417 72 V HA 0.780 4.912 4.120 0.020 0.000 0.291 72 V C 0.226 176.291 176.094 -0.048 0.000 1.024 72 V CA -0.136 62.158 62.300 -0.009 0.000 0.861 72 V CB 1.602 33.511 31.823 0.144 0.000 0.985 72 V HN 1.095 nan 8.190 nan 0.000 0.436 73 T N 3.092 117.615 114.554 -0.052 0.000 2.900 73 T HA 0.666 5.028 4.350 0.020 0.000 0.295 73 T C -3.118 171.538 174.700 -0.074 0.000 1.044 73 T CA -2.515 59.563 62.100 -0.038 0.000 0.995 73 T CB 2.268 71.140 68.868 0.008 0.000 1.072 73 T HN 0.364 nan 8.240 nan 0.000 0.473 74 P HA 0.303 nan 4.420 nan 0.000 0.268 74 P C 0.643 177.844 177.300 -0.165 0.000 1.205 74 P CA -0.409 62.624 63.100 -0.113 0.000 0.771 74 P CB 0.555 32.216 31.700 -0.066 0.000 0.858 75 I N 0.702 121.100 120.570 -0.287 0.000 2.277 75 I HA -0.028 4.154 4.170 0.020 0.000 0.243 75 I C 1.686 177.726 176.117 -0.129 0.000 1.094 75 I CA 1.929 63.021 61.300 -0.347 0.000 1.393 75 I CB -0.420 37.307 38.000 -0.455 0.000 1.078 75 I HN 0.545 nan 8.210 nan 0.000 0.417 76 G N -0.707 108.031 108.800 -0.104 0.000 3.226 76 G HA2 0.430 4.402 3.960 0.020 0.000 0.175 76 G HA3 0.430 4.402 3.960 0.020 0.000 0.175 76 G C -0.843 174.029 174.900 -0.046 0.000 1.509 76 G CA 0.050 45.116 45.100 -0.057 0.000 1.046 76 G HN -0.092 nan 8.290 nan 0.000 0.768 77 V N 0.948 120.837 119.914 -0.041 0.000 2.624 77 V HA 0.585 4.717 4.120 0.020 0.000 0.294 77 V C 0.721 176.797 176.094 -0.031 0.000 1.077 77 V CA 0.214 62.495 62.300 -0.031 0.000 0.905 77 V CB 0.810 32.621 31.823 -0.020 0.000 1.025 77 V HN 2.037 nan 8.190 nan 0.000 0.440 78 G N 3.184 111.966 108.800 -0.031 0.000 2.198 78 G HA2 -0.211 3.761 3.960 0.020 0.000 0.260 78 G HA3 -0.211 3.761 3.960 0.020 0.000 0.260 78 G C 0.235 175.112 174.900 -0.039 0.000 1.025 78 G CA 0.593 45.677 45.100 -0.028 0.000 0.769 78 G HN 0.706 nan 8.290 nan 0.000 0.507 79 D N 0.034 120.399 120.400 -0.059 0.000 2.398 79 D HA 0.409 5.060 4.640 0.020 0.000 0.210 79 D C 1.620 177.853 176.300 -0.111 0.000 1.094 79 D CA 1.468 55.422 54.000 -0.076 0.000 0.839 79 D CB 0.597 41.346 40.800 -0.084 0.000 0.963 79 D HN 1.405 nan 8.370 nan 0.000 0.506 80 G N 0.513 109.244 108.800 -0.116 0.000 2.548 80 G HA2 -0.133 3.838 3.960 0.020 0.000 0.208 80 G HA3 -0.133 3.838 3.960 0.020 0.000 0.208 80 G C -0.654 174.109 174.900 -0.228 0.000 1.308 80 G CA -0.376 44.631 45.100 -0.155 0.000 0.924 80 G HN 0.150 nan 8.290 nan 0.000 0.540 81 S N -0.115 115.403 115.700 -0.304 0.000 2.546 81 S HA 0.684 5.165 4.470 0.020 0.000 0.274 81 S C -0.926 173.418 174.600 -0.428 0.000 1.121 81 S CA -0.837 57.151 58.200 -0.353 0.000 0.887 81 S CB 1.515 64.539 63.200 -0.293 0.000 1.094 81 S HN 0.739 nan 8.310 nan 0.000 0.474 82 H N 0.924 119.846 119.070 -0.246 0.000 2.548 82 H HA 0.469 5.036 4.556 0.019 0.000 0.331 82 H C -0.592 174.491 175.328 -0.409 0.000 1.093 82 H CA -0.204 55.664 56.048 -0.301 0.000 1.367 82 H CB 0.875 30.517 29.762 -0.200 0.000 1.455 82 H HN 0.224 nan 8.280 nan 0.000 0.519 83 V N 4.326 123.924 119.914 -0.526 0.000 2.487 83 V HA 0.182 4.313 4.120 0.020 0.000 0.298 83 V C -0.004 175.768 176.094 -0.537 0.000 1.028 83 V CA -0.788 61.098 62.300 -0.690 0.000 0.860 83 V CB 1.945 33.000 31.823 -1.280 0.000 0.991 83 V HN 0.445 nan 8.190 nan 0.000 0.427 84 V N 4.577 124.345 119.914 -0.244 0.000 2.370 84 V HA 0.443 4.575 4.120 0.020 0.000 0.283 84 V C -0.595 175.523 176.094 0.041 0.000 1.023 84 V CA -0.518 61.726 62.300 -0.093 0.000 0.857 84 V CB 1.762 33.547 31.823 -0.063 0.000 0.985 84 V HN 0.934 nan 8.190 nan 0.000 0.443 85 W N 4.575 125.805 121.300 -0.116 0.000 2.600 85 W HA 0.607 5.279 4.660 0.019 0.000 0.325 85 W C -1.151 175.273 176.519 -0.158 0.000 1.034 85 W CA -0.498 56.788 57.345 -0.098 0.000 1.226 85 W CB 2.120 31.603 29.460 0.038 0.000 1.379 85 W HN 0.495 nan 8.180 nan 0.000 0.466 86 T N 6.388 120.422 114.554 -0.867 0.000 2.841 86 T HA 0.404 4.766 4.350 0.020 0.000 0.285 86 T C -0.895 173.144 174.700 -1.102 0.000 0.991 86 T CA -0.286 61.327 62.100 -0.811 0.000 0.966 86 T CB 0.990 69.510 68.868 -0.581 0.000 0.962 86 T HN 0.214 nan 8.240 nan 0.000 0.438 87 F N 3.637 123.183 119.950 -0.673 0.000 2.411 87 F HA 0.318 4.853 4.527 0.014 0.000 0.355 87 F C 1.210 176.731 175.800 -0.465 0.000 1.117 87 F CA -0.849 56.867 58.000 -0.473 0.000 1.139 87 F CB 0.789 39.642 39.000 -0.244 0.000 1.120 87 F HN 0.450 nan 8.300 nan 0.000 0.493 88 H N 5.566 124.627 119.070 -0.015 0.000 2.476 88 H HA 0.388 4.959 4.556 0.025 0.000 0.328 88 H C -0.822 174.422 175.328 -0.140 0.000 1.073 88 H CA -0.578 55.357 56.048 -0.188 0.000 1.229 88 H CB 1.339 31.006 29.762 -0.159 0.000 1.432 88 H HN 0.549 nan 8.280 nan 0.000 0.477 89 F N -0.435 119.493 119.950 -0.036 0.000 2.626 89 F HA 0.509 5.045 4.527 0.016 0.000 0.311 89 F C -0.669 175.154 175.800 0.038 0.000 1.088 89 F CA -1.344 56.595 58.000 -0.102 0.000 0.949 89 F CB 1.880 40.626 39.000 -0.422 0.000 1.322 89 F HN 0.337 nan 8.300 nan 0.000 0.461 90 E N 2.119 122.537 120.200 0.362 0.000 2.185 90 E HA 0.351 4.712 4.350 0.020 0.000 0.261 90 E C -1.274 175.589 176.600 0.437 0.000 0.879 90 E CA -0.784 55.815 56.400 0.332 0.000 0.756 90 E CB 1.379 31.181 29.700 0.169 0.000 1.152 90 E HN 0.682 nan 8.360 nan 0.000 0.416 91 K N 2.083 122.734 120.400 0.419 0.000 2.258 91 K HA 0.053 4.384 4.320 0.020 0.000 0.264 91 K C 1.383 177.993 176.600 0.016 0.000 1.007 91 K CA 0.047 56.439 56.287 0.174 0.000 0.941 91 K CB 1.109 33.647 32.500 0.062 0.000 0.966 91 K HN 0.473 nan 8.250 nan 0.000 0.480 92 V N -0.440 119.381 119.914 -0.155 0.000 2.295 92 V HA -0.170 3.962 4.120 0.020 0.000 0.246 92 V C 0.529 176.611 176.094 -0.021 0.000 1.049 92 V CA 1.319 63.559 62.300 -0.100 0.000 1.024 92 V CB -1.132 30.611 31.823 -0.134 0.000 0.648 92 V HN 0.973 nan 8.190 nan 0.000 0.447 93 H N -1.644 117.405 119.070 -0.035 0.000 3.008 93 H HA 0.551 5.119 4.556 0.021 0.000 0.354 93 H C 0.609 175.936 175.328 -0.001 0.000 1.252 93 H CA -0.613 55.427 56.048 -0.013 0.000 1.117 93 H CB 1.084 30.828 29.762 -0.030 0.000 1.857 93 H HN 0.047 nan 8.280 nan 0.000 0.547 94 K N -0.345 120.166 120.400 0.185 0.000 2.360 94 K HA -0.107 4.225 4.320 0.020 0.000 0.201 94 K C -0.180 176.492 176.600 0.120 0.000 1.046 94 K CA 1.712 58.072 56.287 0.122 0.000 0.945 94 K CB 0.015 32.582 32.500 0.111 0.000 0.750 94 K HN 0.472 nan 8.250 nan 0.000 0.464 95 D N 0.940 121.486 120.400 0.245 0.000 2.340 95 D HA 0.060 4.712 4.640 0.020 0.000 0.220 95 D C 0.325 176.656 176.300 0.052 0.000 1.039 95 D CA 0.079 54.180 54.000 0.168 0.000 0.866 95 D CB 0.140 41.060 40.800 0.200 0.000 0.913 95 D HN 0.154 nan 8.370 nan 0.000 0.523 96 I N 2.274 122.737 120.570 -0.178 0.000 2.752 96 I HA -0.099 4.083 4.170 0.020 0.000 0.289 96 I C 0.921 176.973 176.117 -0.108 0.000 1.197 96 I CA 0.080 61.236 61.300 -0.240 0.000 1.432 96 I CB -0.084 37.624 38.000 -0.486 0.000 1.359 96 I HN -0.204 nan 8.210 nan 0.000 0.571 97 D N 5.361 125.721 120.400 -0.067 0.000 2.382 97 D HA 0.052 4.704 4.640 0.020 0.000 0.240 97 D C -0.034 176.244 176.300 -0.038 0.000 1.146 97 D CA -0.102 53.894 54.000 -0.007 0.000 0.897 97 D CB 0.648 41.462 40.800 0.024 0.000 1.197 97 D HN 0.340 nan 8.370 nan 0.000 0.432 98 D N 1.096 121.508 120.400 0.019 0.000 2.423 98 D HA 0.063 4.714 4.640 0.020 0.000 0.238 98 D C -1.763 174.429 176.300 -0.179 0.000 1.142 98 D CA -0.939 52.983 54.000 -0.130 0.000 0.884 98 D CB 0.351 41.137 40.800 -0.024 0.000 1.199 98 D HN 0.113 nan 8.370 nan 0.000 0.438 99 P HA 0.021 nan 4.420 nan 0.000 0.225 99 P C 0.543 177.772 177.300 -0.120 0.000 1.768 99 P CA 0.081 63.061 63.100 -0.199 0.000 0.943 99 P CB -0.116 31.330 31.700 -0.423 0.000 1.936 100 H N -0.222 118.858 119.070 0.018 0.000 2.353 100 H HA -0.058 4.512 4.556 0.022 0.000 0.300 100 H C 1.835 177.188 175.328 0.041 0.000 1.090 100 H CA 1.569 57.645 56.048 0.047 0.000 1.327 100 H CB -0.485 29.295 29.762 0.029 0.000 1.383 100 H HN 0.247 nan 8.280 nan 0.000 0.508 101 S N 0.467 116.237 115.700 0.117 0.000 2.348 101 S HA -0.086 4.395 4.470 0.020 0.000 0.221 101 S C 2.432 177.057 174.600 0.043 0.000 1.033 101 S CA 0.883 59.115 58.200 0.053 0.000 1.010 101 S CB -0.209 62.989 63.200 -0.004 0.000 0.891 101 S HN 0.229 nan 8.310 nan 0.000 0.442 102 I N 1.023 121.603 120.570 0.017 0.000 2.286 102 I HA -0.156 4.025 4.170 0.020 0.000 0.248 102 I C 2.161 178.419 176.117 0.236 0.000 1.115 102 I CA 1.113 62.440 61.300 0.046 0.000 1.392 102 I CB -0.230 37.712 38.000 -0.098 0.000 1.065 102 I HN 0.249 nan 8.210 nan 0.000 0.418 103 I N 0.581 121.346 120.570 0.325 0.000 2.439 103 I HA -0.283 3.898 4.170 0.020 0.000 0.251 103 I C 2.051 178.283 176.117 0.192 0.000 1.139 103 I CA 1.456 62.990 61.300 0.392 0.000 1.438 103 I CB -0.051 38.157 38.000 0.348 0.000 1.085 103 I HN 0.242 nan 8.210 nan 0.000 0.427 104 D N 0.585 121.062 120.400 0.128 0.000 2.117 104 D HA -0.231 4.421 4.640 0.020 0.000 0.197 104 D C 2.081 178.389 176.300 0.014 0.000 0.987 104 D CA 1.208 55.242 54.000 0.057 0.000 0.829 104 D CB 0.136 40.968 40.800 0.053 0.000 0.961 104 D HN 0.191 nan 8.370 nan 0.000 0.460 105 E N 0.031 120.247 120.200 0.027 0.000 2.110 105 E HA -0.116 4.246 4.350 0.020 0.000 0.193 105 E C 2.293 178.867 176.600 -0.043 0.000 0.988 105 E CA 0.670 57.068 56.400 -0.004 0.000 0.804 105 E CB -0.391 29.306 29.700 -0.005 0.000 0.745 105 E HN 0.242 nan 8.360 nan 0.000 0.458 106 S N 0.664 116.340 115.700 -0.039 0.000 2.359 106 S HA -0.123 4.359 4.470 0.020 0.000 0.224 106 S C 2.304 176.785 174.600 -0.198 0.000 1.035 106 S CA 1.199 59.258 58.200 -0.234 0.000 1.018 106 S CB -0.317 62.775 63.200 -0.181 0.000 0.876 106 S HN 0.066 nan 8.310 nan 0.000 0.448 107 V N 2.412 122.266 119.914 -0.100 0.000 2.282 107 V HA -0.254 3.877 4.120 0.020 0.000 0.249 107 V C 2.303 178.260 176.094 -0.228 0.000 1.057 107 V CA 1.739 63.850 62.300 -0.316 0.000 1.032 107 V CB -0.656 30.900 31.823 -0.445 0.000 0.645 107 V HN 0.468 nan 8.190 nan 0.000 0.447 108 K N -0.721 119.604 120.400 -0.124 0.000 2.057 108 K HA -0.233 4.098 4.320 0.020 0.000 0.207 108 K C 2.206 178.778 176.600 -0.047 0.000 1.049 108 K CA 2.095 58.339 56.287 -0.072 0.000 0.931 108 K CB -0.473 32.007 32.500 -0.034 0.000 0.714 108 K HN 0.643 nan 8.250 nan 0.000 0.440 109 Y N 0.836 121.018 120.300 -0.198 0.000 2.145 109 Y HA -0.243 4.320 4.550 0.023 0.000 0.286 109 Y C 1.888 177.690 175.900 -0.163 0.000 1.145 109 Y CA 1.437 59.397 58.100 -0.233 0.000 1.148 109 Y CB -0.320 37.900 38.460 -0.400 0.000 0.981 109 Y HN -0.128 nan 8.280 nan 0.000 0.507 110 F N 1.008 120.850 119.950 -0.180 0.000 2.186 110 F HA -0.101 4.435 4.527 0.016 0.000 0.299 110 F C 2.255 178.086 175.800 0.052 0.000 1.090 110 F CA 1.625 59.582 58.000 -0.071 0.000 1.307 110 F CB -0.598 38.548 39.000 0.244 0.000 1.019 110 F HN 0.005 nan 8.300 nan 0.000 0.489 111 K N 0.107 120.585 120.400 0.130 0.000 2.148 111 K HA -0.132 4.200 4.320 0.020 0.000 0.204 111 K C 1.971 178.602 176.600 0.051 0.000 1.050 111 K CA 1.083 57.421 56.287 0.085 0.000 0.942 111 K CB -0.125 32.372 32.500 -0.004 0.000 0.724 111 K HN 0.213 nan 8.250 nan 0.000 0.446 112 K N 0.612 120.999 120.400 -0.022 0.000 2.103 112 K HA -0.101 4.231 4.320 0.020 0.000 0.204 112 K C 2.061 178.629 176.600 -0.054 0.000 1.052 112 K CA 0.651 56.913 56.287 -0.041 0.000 0.945 112 K CB -0.119 32.340 32.500 -0.067 0.000 0.722 112 K HN 0.004 nan 8.250 nan 0.000 0.443 113 L N 2.155 123.294 121.223 -0.139 0.000 2.012 113 L HA -0.231 4.121 4.340 0.020 0.000 0.210 113 L C 1.902 178.839 176.870 0.112 0.000 1.073 113 L CA 2.018 56.784 54.840 -0.123 0.000 0.748 113 L CB -0.606 41.257 42.059 -0.327 0.000 0.891 113 L HN 0.133 nan 8.230 nan 0.000 0.431 114 D N -0.872 119.724 120.400 0.327 0.000 2.104 114 D HA -0.220 4.432 4.640 0.020 0.000 0.194 114 D C 1.977 178.372 176.300 0.158 0.000 0.994 114 D CA 1.459 55.657 54.000 0.331 0.000 0.830 114 D CB 0.012 40.938 40.800 0.211 0.000 0.959 114 D HN 0.407 nan 8.370 nan 0.000 0.452 115 E N 0.055 120.316 120.200 0.101 0.000 2.106 115 E HA -0.105 4.257 4.350 0.020 0.000 0.192 115 E C 2.118 178.763 176.600 0.074 0.000 0.984 115 E CA 0.940 57.382 56.400 0.070 0.000 0.806 115 E CB -0.473 29.255 29.700 0.046 0.000 0.750 115 E HN 0.400 nan 8.360 nan 0.000 0.458 116 A N 1.937 124.792 122.820 0.059 0.000 1.902 116 A HA -0.150 4.182 4.320 0.020 0.000 0.217 116 A C 2.261 179.902 177.584 0.096 0.000 1.181 116 A CA 1.618 53.688 52.037 0.055 0.000 0.623 116 A CB -0.660 18.335 19.000 -0.009 0.000 0.818 116 A HN 0.373 nan 8.150 nan 0.000 0.443 117 I N -3.587 117.040 120.570 0.096 0.000 3.030 117 I HA 0.092 4.273 4.170 0.020 0.000 0.270 117 I C 2.108 178.319 176.117 0.155 0.000 1.211 117 I CA 0.653 62.027 61.300 0.124 0.000 1.479 117 I CB -0.381 37.669 38.000 0.084 0.000 1.105 117 I HN 0.163 nan 8.210 nan 0.000 0.447 118 L N 2.175 123.477 121.223 0.132 0.000 2.083 118 L HA -0.068 4.283 4.340 0.020 0.000 0.209 118 L C 2.026 178.954 176.870 0.095 0.000 1.083 118 L CA 1.867 56.769 54.840 0.104 0.000 0.752 118 L CB -0.631 41.476 42.059 0.081 0.000 0.899 118 L HN 0.297 nan 8.230 nan 0.000 0.433 119 N N -2.166 116.601 118.700 0.110 0.000 2.282 119 N HA 0.027 4.779 4.740 0.020 0.000 0.185 119 N C 0.395 175.968 175.510 0.105 0.000 1.099 119 N CA 0.016 53.118 53.050 0.086 0.000 0.878 119 N CB 0.428 38.959 38.487 0.072 0.000 0.993 119 N HN 0.180 nan 8.380 nan 0.000 0.481 120 F N 0.000 119.960 119.950 0.017 0.000 2.286 120 F HA 0.000 4.540 4.527 0.021 0.000 0.279 120 F CA 0.000 58.008 58.000 0.013 0.000 1.383 120 F CB 0.000 39.007 39.000 0.012 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574