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_B 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 0.000 174.625 174.600 0.041 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 T N 3.218 117.803 114.554 0.052 0.000 3.100 2 T HA 0.291 4.642 4.350 0.001 0.000 0.253 2 T C 1.199 175.952 174.700 0.088 0.000 1.118 2 T CA 1.051 63.189 62.100 0.063 0.000 1.058 2 T CB -0.446 68.458 68.868 0.059 0.000 0.953 2 T HN 0.530 nan 8.240 nan 0.000 0.515 3 L N -0.695 120.586 121.223 0.096 0.000 2.575 3 L HA 0.455 4.796 4.340 0.001 0.000 0.228 3 L C 0.930 177.915 176.870 0.192 0.000 1.075 3 L CA -0.014 54.911 54.840 0.142 0.000 0.867 3 L CB 0.079 42.213 42.059 0.126 0.000 1.097 3 L HN -0.141 nan 8.230 nan 0.000 0.485 4 K N 1.237 121.694 120.400 0.095 0.000 2.130 4 K HA 0.676 4.997 4.320 0.001 0.000 0.268 4 K C -0.069 176.453 176.600 -0.130 0.000 0.983 4 K CA -0.060 56.224 56.287 -0.005 0.000 0.893 4 K CB 1.927 34.410 32.500 -0.028 0.000 1.066 4 K HN 0.107 nan 8.250 nan 0.000 0.450 5 G N -0.017 108.464 108.800 -0.531 0.000 2.428 5 G HA2 0.606 4.566 3.960 0.001 0.000 0.304 5 G HA3 0.606 4.566 3.960 0.001 0.000 0.304 5 G C -1.990 172.152 174.900 -1.263 0.000 1.303 5 G CA -0.392 44.309 45.100 -0.664 0.000 0.825 5 G HN 0.672 nan 8.290 nan 0.000 0.484 6 A N -1.326 121.065 122.820 -0.714 0.000 2.606 6 A HA 0.893 5.214 4.320 0.001 0.000 0.293 6 A C -2.089 175.468 177.584 -0.044 0.000 1.082 6 A CA -0.529 51.225 52.037 -0.471 0.000 0.685 6 A CB 2.057 20.830 19.000 -0.378 0.000 1.284 6 A HN 2.048 nan 8.150 nan 0.000 0.408 7 L N 0.570 121.814 121.223 0.036 0.000 2.470 7 L HA 0.815 5.156 4.340 0.001 0.000 0.268 7 L C -0.582 176.254 176.870 -0.057 0.000 0.964 7 L CA 0.207 55.076 54.840 0.048 0.000 0.839 7 L CB 2.065 44.180 42.059 0.094 0.000 1.276 7 L HN 0.899 nan 8.230 nan 0.000 0.403 8 S N 3.318 118.991 115.700 -0.047 0.000 2.541 8 S HA 0.872 5.343 4.470 0.001 0.000 0.280 8 S C -1.796 172.823 174.600 0.031 0.000 1.112 8 S CA -0.427 57.729 58.200 -0.074 0.000 0.925 8 S CB 1.764 64.902 63.200 -0.104 0.000 1.067 8 S HN 0.778 nan 8.310 nan 0.000 0.479 9 V N 4.552 124.524 119.914 0.097 0.000 2.735 9 V HA 0.768 4.888 4.120 0.001 0.000 0.310 9 V C -1.143 175.085 176.094 0.223 0.000 1.061 9 V CA -0.652 61.762 62.300 0.190 0.000 0.913 9 V CB 1.880 33.859 31.823 0.259 0.000 1.005 9 V HN 0.945 nan 8.190 nan 0.000 0.428 10 K N 6.027 126.540 120.400 0.188 0.000 2.397 10 K HA 0.718 5.039 4.320 0.001 0.000 0.253 10 K C -1.694 175.013 176.600 0.179 0.000 0.932 10 K CA -0.487 55.843 56.287 0.071 0.000 0.795 10 K CB 1.783 34.266 32.500 -0.028 0.000 1.159 10 K HN 0.719 nan 8.250 nan 0.000 0.424 11 F N -0.324 119.622 119.950 -0.006 0.000 2.713 11 F HA 0.495 5.022 4.527 0.000 0.000 0.311 11 F C -1.533 174.252 175.800 -0.025 0.000 1.141 11 F CA -1.173 56.823 58.000 -0.006 0.000 0.939 11 F CB 1.092 40.087 39.000 -0.008 0.000 1.325 11 F HN 0.249 nan 8.300 nan 0.000 0.453 12 D N 1.514 121.950 120.400 0.061 0.000 2.198 12 D HA 0.614 5.254 4.640 0.001 0.000 0.247 12 D C -0.545 175.708 176.300 -0.078 0.000 1.010 12 D CA -0.268 53.670 54.000 -0.103 0.000 0.880 12 D CB 2.328 43.094 40.800 -0.057 0.000 1.209 12 D HN 0.718 nan 8.370 nan 0.000 0.451 13 V N -1.232 118.523 119.914 -0.266 0.000 3.046 13 V HA 0.517 4.637 4.120 0.001 0.000 0.316 13 V C 0.689 176.654 176.094 -0.216 0.000 1.104 13 V CA -0.785 61.359 62.300 -0.259 0.000 1.006 13 V CB 2.116 33.569 31.823 -0.616 0.000 1.058 13 V HN 0.386 nan 8.190 nan 0.000 0.440 14 K N 0.187 120.509 120.400 -0.130 0.000 2.262 14 K HA 0.254 4.574 4.320 0.001 0.000 0.200 14 K C 0.758 177.318 176.600 -0.067 0.000 1.049 14 K CA 0.451 56.688 56.287 -0.083 0.000 0.979 14 K CB -0.032 32.449 32.500 -0.031 0.000 0.773 14 K HN 0.673 nan 8.250 nan 0.000 0.474 15 C N 3.544 122.814 119.300 -0.051 0.000 2.634 15 C HA 0.097 4.557 4.460 0.001 0.000 0.417 15 C C -1.990 173.001 174.990 0.002 0.000 1.334 15 C CA -1.467 57.574 59.018 0.038 0.000 1.829 15 C CB -0.045 27.819 27.740 0.205 0.000 2.665 15 C HN 0.301 nan 8.230 nan 0.000 0.614 16 P HA 0.112 nan 4.420 nan 0.000 0.269 16 P C 0.011 177.367 177.300 0.093 0.000 1.215 16 P CA 0.331 63.452 63.100 0.035 0.000 0.780 16 P CB 0.498 32.225 31.700 0.045 0.000 0.898 17 A N 2.527 125.386 122.820 0.065 0.000 1.898 17 A HA -0.167 4.154 4.320 0.001 0.000 0.216 17 A C 1.796 179.505 177.584 0.208 0.000 1.181 17 A CA 1.606 53.712 52.037 0.114 0.000 0.620 17 A CB -1.149 17.870 19.000 0.033 0.000 0.819 17 A HN 0.512 nan 8.150 nan 0.000 0.442 18 D N -0.501 119.989 120.400 0.149 0.000 2.117 18 D HA -0.152 4.488 4.640 0.001 0.000 0.198 18 D C 1.937 178.368 176.300 0.219 0.000 0.982 18 D CA 1.518 55.625 54.000 0.180 0.000 0.828 18 D CB -0.151 40.716 40.800 0.112 0.000 0.967 18 D HN 0.573 nan 8.370 nan 0.000 0.464 19 K N 0.171 120.681 120.400 0.183 0.000 2.057 19 K HA -0.157 4.163 4.320 0.001 0.000 0.206 19 K C 2.184 178.904 176.600 0.200 0.000 1.050 19 K CA 0.693 57.079 56.287 0.166 0.000 0.935 19 K CB -0.236 32.350 32.500 0.142 0.000 0.715 19 K HN -0.017 nan 8.250 nan 0.000 0.439 20 F N 0.829 120.849 119.950 0.115 0.000 2.102 20 F HA -0.174 4.355 4.527 0.002 0.000 0.298 20 F C 1.962 177.875 175.800 0.188 0.000 1.105 20 F CA 1.559 59.630 58.000 0.119 0.000 1.239 20 F CB -0.499 38.544 39.000 0.072 0.000 0.991 20 F HN 0.082 nan 8.300 nan 0.000 0.474 21 F N 0.719 120.789 119.950 0.201 0.000 2.134 21 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 21 F C 2.803 178.679 175.800 0.126 0.000 1.097 21 F CA 1.774 59.882 58.000 0.180 0.000 1.264 21 F CB -0.792 38.323 39.000 0.191 0.000 1.001 21 F HN 0.094 nan 8.300 nan 0.000 0.479 22 S N 0.751 116.529 115.700 0.131 0.000 2.368 22 S HA -0.192 4.278 4.470 0.001 0.000 0.225 22 S C 2.265 176.814 174.600 -0.086 0.000 1.030 22 S CA 0.981 59.186 58.200 0.008 0.000 0.999 22 S CB -1.228 62.035 63.200 0.104 0.000 0.844 22 S HN 0.461 nan 8.310 nan 0.000 0.459 23 A N 1.196 123.973 122.820 -0.072 0.000 1.902 23 A HA 0.039 4.360 4.320 0.001 0.000 0.217 23 A C 1.996 179.519 177.584 -0.102 0.000 1.181 23 A CA 1.586 53.565 52.037 -0.098 0.000 0.623 23 A CB -1.190 17.742 19.000 -0.113 0.000 0.818 23 A HN 0.608 nan 8.150 nan 0.000 0.443 24 F N 0.921 120.671 119.950 -0.332 0.000 2.075 24 F HA -0.160 4.370 4.527 0.004 0.000 0.297 24 F C 2.307 177.998 175.800 -0.181 0.000 1.113 24 F CA 1.841 59.707 58.000 -0.224 0.000 1.218 24 F CB -0.684 38.186 39.000 -0.217 0.000 0.984 24 F HN 0.024 nan 8.300 nan 0.000 0.472 25 V N 0.414 120.035 119.914 -0.489 0.000 2.324 25 V HA -0.328 3.793 4.120 0.001 0.000 0.250 25 V C 2.397 178.285 176.094 -0.343 0.000 1.060 25 V CA 2.310 64.300 62.300 -0.517 0.000 1.042 25 V CB -0.816 30.749 31.823 -0.429 0.000 0.650 25 V HN 0.352 nan 8.190 nan 0.000 0.450 26 E N 0.494 120.556 120.200 -0.230 0.000 2.106 26 E HA -0.236 4.114 4.350 0.001 0.000 0.192 26 E C 1.783 178.281 176.600 -0.170 0.000 0.984 26 E CA 1.502 57.807 56.400 -0.159 0.000 0.806 26 E CB -0.409 29.230 29.700 -0.101 0.000 0.750 26 E HN 0.625 nan 8.360 nan 0.000 0.458 27 D N -1.148 119.153 120.400 -0.165 0.000 2.310 27 D HA -0.100 4.540 4.640 0.001 0.000 0.212 27 D C 1.470 177.622 176.300 -0.247 0.000 0.965 27 D CA 1.555 55.482 54.000 -0.121 0.000 0.879 27 D CB -0.170 40.664 40.800 0.056 0.000 0.921 27 D HN 0.351 nan 8.370 nan 0.000 0.510 28 T N -2.783 111.557 114.554 -0.356 0.000 3.113 28 T HA -0.054 4.296 4.350 0.001 0.000 0.263 28 T C 1.599 176.098 174.700 -0.334 0.000 1.143 28 T CA 0.248 62.096 62.100 -0.420 0.000 1.090 28 T CB -0.228 68.414 68.868 -0.376 0.000 0.922 28 T HN 0.019 nan 8.240 nan 0.000 0.521 29 N N 1.662 120.213 118.700 -0.249 0.000 2.289 29 N HA -0.019 4.722 4.740 0.001 0.000 0.184 29 N C 0.568 175.954 175.510 -0.206 0.000 1.016 29 N CA 0.672 53.610 53.050 -0.187 0.000 0.872 29 N CB -0.104 38.301 38.487 -0.137 0.000 0.973 29 N HN 0.595 nan 8.380 nan 0.000 0.433 30 R N 1.409 121.747 120.500 -0.270 0.000 2.221 30 R HA 0.312 4.652 4.340 0.001 0.000 0.327 30 R C -2.292 173.744 176.300 -0.440 0.000 1.033 30 R CA -1.601 54.335 56.100 -0.274 0.000 0.887 30 R CB 0.731 30.898 30.300 -0.221 0.000 1.057 30 R HN -0.000 nan 8.270 nan 0.000 0.455 31 P HA -0.079 nan 4.420 nan 0.000 0.267 31 P C -0.118 176.962 177.300 -0.367 0.000 1.201 31 P CA 0.178 63.091 63.100 -0.311 0.000 0.775 31 P CB 0.383 32.007 31.700 -0.128 0.000 0.854 32 F N 0.178 120.100 119.950 -0.048 0.000 2.780 32 F HA 0.064 4.592 4.527 0.002 0.000 0.299 32 F C 1.386 177.162 175.800 -0.040 0.000 1.146 32 F CA 0.619 58.577 58.000 -0.070 0.000 1.428 32 F CB -0.077 38.876 39.000 -0.078 0.000 1.115 32 F HN 0.353 nan 8.300 nan 0.000 0.583 33 E N -1.262 119.002 120.200 0.107 0.000 2.430 33 E HA 0.205 4.555 4.350 0.001 0.000 0.279 33 E C 0.381 177.000 176.600 0.032 0.000 1.003 33 E CA -0.814 55.629 56.400 0.072 0.000 0.801 33 E CB 1.094 30.846 29.700 0.087 0.000 1.313 33 E HN -0.013 nan 8.360 nan 0.000 0.459 34 K N 0.899 121.315 120.400 0.026 0.000 2.148 34 K HA -0.035 4.286 4.320 0.001 0.000 0.204 34 K C 0.226 176.831 176.600 0.009 0.000 1.050 34 K CA 1.372 57.665 56.287 0.010 0.000 0.942 34 K CB -0.120 32.386 32.500 0.011 0.000 0.724 34 K HN 0.403 nan 8.250 nan 0.000 0.446 35 N N 1.109 119.821 118.700 0.020 0.000 2.321 35 N HA 0.120 4.861 4.740 0.001 0.000 0.242 35 N C -0.244 175.283 175.510 0.028 0.000 1.141 35 N CA 0.152 53.213 53.050 0.019 0.000 0.864 35 N CB 1.188 39.687 38.487 0.021 0.000 1.100 35 N HN 0.287 nan 8.380 nan 0.000 0.510 36 G N 0.204 109.022 108.800 0.030 0.000 2.476 36 G HA2 0.366 4.326 3.960 0.001 0.000 0.286 36 G HA3 0.366 4.326 3.960 0.001 0.000 0.286 36 G C -0.384 174.532 174.900 0.027 0.000 1.177 36 G CA -0.248 44.881 45.100 0.048 0.000 0.870 36 G HN 0.033 nan 8.290 nan 0.000 0.528 37 K N 0.106 120.535 120.400 0.049 0.000 2.482 37 K HA 0.494 4.815 4.320 0.001 0.000 0.251 37 K C -1.174 175.465 176.600 0.065 0.000 0.936 37 K CA -0.500 55.807 56.287 0.034 0.000 0.791 37 K CB 1.864 34.384 32.500 0.034 0.000 1.213 37 K HN 0.457 nan 8.250 nan 0.000 0.428 38 T N 3.161 117.737 114.554 0.037 0.000 2.807 38 T HA 0.323 4.673 4.350 0.001 0.000 0.279 38 T C -1.195 173.531 174.700 0.044 0.000 0.993 38 T CA -0.686 61.458 62.100 0.075 0.000 0.970 38 T CB 1.260 70.150 68.868 0.036 0.000 0.950 38 T HN 0.505 nan 8.240 nan 0.000 0.441 39 E N 2.329 122.570 120.200 0.069 0.000 2.199 39 E HA 0.427 4.777 4.350 0.001 0.000 0.265 39 E C -0.493 176.144 176.600 0.062 0.000 0.882 39 E CA -0.665 55.764 56.400 0.049 0.000 0.759 39 E CB 2.048 31.776 29.700 0.046 0.000 1.148 39 E HN 0.526 nan 8.360 nan 0.000 0.412 40 I N 3.415 124.011 120.570 0.043 0.000 2.379 40 I HA -0.002 4.169 4.170 0.001 0.000 0.290 40 I C 1.177 177.328 176.117 0.056 0.000 1.063 40 I CA 0.271 61.605 61.300 0.056 0.000 1.351 40 I CB 0.567 38.589 38.000 0.036 0.000 1.410 40 I HN 0.635 nan 8.210 nan 0.000 0.505 41 E N 5.032 125.273 120.200 0.069 0.000 2.251 41 E HA 0.226 4.576 4.350 0.001 0.000 0.194 41 E C 0.313 176.943 176.600 0.051 0.000 0.964 41 E CA 0.244 56.675 56.400 0.051 0.000 0.868 41 E CB 0.667 30.393 29.700 0.044 0.000 0.828 41 E HN 0.718 nan 8.360 nan 0.000 0.481 42 A N 0.886 123.750 122.820 0.072 0.000 2.547 42 A HA 0.578 4.899 4.320 0.001 0.000 0.297 42 A C -1.452 176.204 177.584 0.119 0.000 1.056 42 A CA -0.512 51.571 52.037 0.077 0.000 0.688 42 A CB 2.316 21.353 19.000 0.061 0.000 1.282 42 A HN -0.014 nan 8.150 nan 0.000 0.400 43 V N 1.566 121.553 119.914 0.121 0.000 2.891 43 V HA 0.692 4.813 4.120 0.001 0.000 0.304 43 V C -2.166 174.017 176.094 0.150 0.000 1.171 43 V CA -0.447 61.964 62.300 0.185 0.000 0.943 43 V CB 2.081 34.016 31.823 0.187 0.000 1.037 43 V HN 0.994 nan 8.190 nan 0.000 0.427 44 D N 5.540 126.037 120.400 0.162 0.000 2.542 44 D HA 0.285 4.926 4.640 0.001 0.000 0.252 44 D C 0.365 176.679 176.300 0.024 0.000 1.222 44 D CA -0.450 53.591 54.000 0.068 0.000 0.895 44 D CB 2.012 42.818 40.800 0.009 0.000 1.207 44 D HN 0.379 nan 8.370 nan 0.000 0.558 45 L N 3.440 124.714 121.223 0.085 0.000 2.395 45 L HA 0.015 4.356 4.340 0.001 0.000 0.218 45 L C 1.992 178.846 176.870 -0.028 0.000 1.130 45 L CA 0.677 55.586 54.840 0.116 0.000 0.826 45 L CB -0.327 41.833 42.059 0.169 0.000 0.941 45 L HN 0.359 nan 8.230 nan 0.000 0.451 46 V N -0.683 119.200 119.914 -0.051 0.000 2.426 46 V HA -0.119 4.001 4.120 0.001 0.000 0.242 46 V C 2.199 178.218 176.094 -0.126 0.000 1.036 46 V CA 0.995 63.256 62.300 -0.066 0.000 1.044 46 V CB -0.207 31.597 31.823 -0.031 0.000 0.688 46 V HN 0.330 nan 8.190 nan 0.000 0.462 47 K N 0.033 120.347 120.400 -0.143 0.000 2.432 47 K HA -0.003 4.318 4.320 0.001 0.000 0.196 47 K C 0.251 176.667 176.600 -0.307 0.000 1.038 47 K CA 0.154 56.343 56.287 -0.164 0.000 0.986 47 K CB 0.008 32.445 32.500 -0.105 0.000 0.782 47 K HN 0.323 nan 8.250 nan 0.000 0.485 48 K N 1.065 121.104 120.400 -0.602 0.000 3.162 48 K HA -0.161 4.160 4.320 0.001 0.000 0.268 48 K C -0.449 175.582 176.600 -0.949 0.000 1.062 48 K CA 0.947 56.400 56.287 -1.391 0.000 0.769 48 K CB -2.188 29.856 32.500 -0.760 0.000 1.274 48 K HN 0.466 nan 8.250 nan 0.000 0.478 52 I N 0.393 121.098 120.570 0.225 0.000 2.569 52 I HA 0.808 4.978 4.170 0.001 0.000 0.296 52 I C -0.293 175.941 176.117 0.195 0.000 1.028 52 I CA -0.995 60.433 61.300 0.213 0.000 1.082 52 I CB 2.147 40.320 38.000 0.289 0.000 1.264 52 I HN 0.631 nan 8.210 nan 0.000 0.429 56 G N 0.017 108.867 108.800 0.083 0.000 2.350 56 G HA2 0.430 4.391 3.960 0.001 0.000 0.304 56 G HA3 0.430 4.391 3.960 0.001 0.000 0.304 56 G C 0.225 175.163 174.900 0.063 0.000 1.421 56 G CA 0.043 45.184 45.100 0.068 0.000 0.934 56 G HN 1.189 nan 8.290 nan 0.000 0.632 57 S N -0.044 115.683 115.700 0.046 0.000 2.368 57 S HA -0.159 4.311 4.470 0.001 0.000 0.226 57 S C 2.065 176.688 174.600 0.038 0.000 1.044 57 S CA 2.028 60.247 58.200 0.032 0.000 1.062 57 S CB -0.283 62.930 63.200 0.022 0.000 0.931 57 S HN 0.667 nan 8.310 nan 0.000 0.440 58 E N 1.196 121.434 120.200 0.063 0.000 2.005 58 E HA -0.112 4.239 4.350 0.001 0.000 0.198 58 E C 2.178 178.869 176.600 0.151 0.000 1.010 58 E CA 0.998 57.456 56.400 0.098 0.000 0.825 58 E CB -0.738 29.028 29.700 0.110 0.000 0.769 58 E HN 0.454 nan 8.360 nan 0.000 0.456 59 I N 1.697 122.368 120.570 0.169 0.000 2.147 59 I HA -0.348 3.823 4.170 0.001 0.000 0.245 59 I C 2.347 178.595 176.117 0.219 0.000 1.059 59 I CA 1.594 63.032 61.300 0.230 0.000 1.320 59 I CB -0.398 37.710 38.000 0.179 0.000 1.021 59 I HN 0.164 nan 8.210 nan 0.000 0.415 60 Q N 0.399 120.270 119.800 0.118 0.000 2.482 60 Q HA -0.083 4.258 4.340 0.001 0.000 0.209 60 Q C 1.716 177.695 176.000 -0.034 0.000 0.961 60 Q CA 0.517 56.361 55.803 0.068 0.000 0.945 60 Q CB -0.120 28.653 28.738 0.058 0.000 1.012 60 Q HN 0.570 nan 8.270 nan 0.000 0.515 61 K N -0.365 119.966 120.400 -0.115 0.000 2.288 61 K HA -0.080 4.241 4.320 0.001 0.000 0.201 61 K C 0.829 177.071 176.600 -0.598 0.000 1.048 61 K CA 1.028 57.098 56.287 -0.360 0.000 0.956 61 K CB 0.232 32.425 32.500 -0.511 0.000 0.746 61 K HN 0.261 nan 8.250 nan 0.000 0.461 62 Y N -1.893 118.249 120.300 -0.264 0.000 2.664 62 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 62 Y C 0.314 175.707 175.900 -0.844 0.000 1.130 62 Y CA -0.507 57.202 58.100 -0.652 0.000 1.260 62 Y CB 0.725 38.625 38.460 -0.932 0.000 1.369 62 Y HN -0.204 nan 8.280 nan 0.000 0.499 63 F N 0.660 120.662 119.950 0.086 0.000 2.507 63 F HA 0.388 4.916 4.527 0.001 0.000 0.325 63 F C 0.871 176.704 175.800 0.055 0.000 1.116 63 F CA -1.192 56.841 58.000 0.055 0.000 0.930 63 F CB 1.727 40.744 39.000 0.029 0.000 1.146 63 F HN -0.285 nan 8.300 nan 0.000 0.447 64 K N 0.458 120.994 120.400 0.227 0.000 2.057 64 K HA 0.017 4.337 4.320 0.001 0.000 0.207 64 K C 0.055 176.751 176.600 0.160 0.000 1.049 64 K CA 1.119 57.498 56.287 0.155 0.000 0.931 64 K CB -0.017 32.559 32.500 0.126 0.000 0.714 64 K HN 0.556 nan 8.250 nan 0.000 0.440 65 T N 0.885 115.559 114.554 0.200 0.000 2.971 65 T HA 0.419 4.770 4.350 0.001 0.000 0.304 65 T C -1.630 173.158 174.700 0.147 0.000 1.038 65 T CA -0.680 61.509 62.100 0.148 0.000 1.007 65 T CB 1.890 70.822 68.868 0.107 0.000 1.055 65 T HN -0.077 nan 8.240 nan 0.000 0.451 66 L N 3.537 124.813 121.223 0.088 0.000 2.404 66 L HA 0.646 4.986 4.340 0.001 0.000 0.272 66 L C -1.082 175.834 176.870 0.076 0.000 0.980 66 L CA -0.304 54.529 54.840 -0.011 0.000 0.836 66 L CB 1.178 43.147 42.059 -0.150 0.000 1.238 66 L HN 0.489 nan 8.230 nan 0.000 0.408 67 K N 3.162 123.634 120.400 0.120 0.000 2.259 67 K HA 0.869 5.190 4.320 0.001 0.000 0.249 67 K C -0.538 176.193 176.600 0.217 0.000 0.942 67 K CA -0.895 55.492 56.287 0.167 0.000 0.816 67 K CB 2.198 34.766 32.500 0.114 0.000 1.155 67 K HN 0.751 nan 8.250 nan 0.000 0.428 68 G N 0.371 109.260 108.800 0.148 0.000 2.530 68 G HA2 0.444 4.404 3.960 0.001 0.000 0.316 68 G HA3 0.444 4.404 3.960 0.001 0.000 0.316 68 G C -1.038 173.701 174.900 -0.268 0.000 1.298 68 G CA -0.395 44.520 45.100 -0.308 0.000 0.948 68 G HN 0.375 nan 8.290 nan 0.000 0.486 69 S N 1.031 116.440 115.700 -0.486 0.000 2.519 69 S HA 0.537 5.008 4.470 0.001 0.000 0.309 69 S C -0.539 174.098 174.600 0.061 0.000 1.100 69 S CA -0.427 57.749 58.200 -0.039 0.000 1.059 69 S CB 1.410 64.681 63.200 0.118 0.000 1.008 69 S HN 0.594 nan 8.310 nan 0.000 0.478 70 I N 2.774 123.610 120.570 0.443 0.000 2.493 70 I HA 0.767 4.938 4.170 0.001 0.000 0.298 70 I C -0.565 175.728 176.117 0.293 0.000 0.998 70 I CA -0.618 60.971 61.300 0.482 0.000 1.137 70 I CB 1.293 39.665 38.000 0.621 0.000 1.310 70 I HN 0.715 nan 8.210 nan 0.000 0.445 71 A N 6.800 129.709 122.820 0.149 0.000 2.374 71 A HA 0.730 5.051 4.320 0.001 0.000 0.305 71 A C -1.561 176.030 177.584 0.012 0.000 1.053 71 A CA -0.452 51.626 52.037 0.067 0.000 0.726 71 A CB 1.630 20.636 19.000 0.010 0.000 1.229 71 A HN 0.412 nan 8.150 nan 0.000 0.431 72 V N 2.423 122.340 119.914 0.005 0.000 2.448 72 V HA 0.743 4.863 4.120 0.001 0.000 0.295 72 V C 0.117 176.181 176.094 -0.050 0.000 1.025 72 V CA -0.123 62.173 62.300 -0.008 0.000 0.859 72 V CB 1.681 33.602 31.823 0.163 0.000 0.988 72 V HN 1.111 nan 8.190 nan 0.000 0.431 73 T N 3.317 117.842 114.554 -0.049 0.000 2.893 73 T HA 0.663 5.014 4.350 0.001 0.000 0.293 73 T C -3.101 171.570 174.700 -0.050 0.000 1.027 73 T CA -2.511 59.571 62.100 -0.030 0.000 0.988 73 T CB 2.250 71.124 68.868 0.009 0.000 1.043 73 T HN 0.356 nan 8.240 nan 0.000 0.461 74 P HA 0.307 nan 4.420 nan 0.000 0.268 74 P C 0.604 177.839 177.300 -0.109 0.000 1.204 74 P CA -0.403 62.648 63.100 -0.081 0.000 0.768 74 P CB 0.638 32.309 31.700 -0.048 0.000 0.842 75 I N 0.883 121.326 120.570 -0.211 0.000 2.206 75 I HA 0.000 4.171 4.170 0.001 0.000 0.239 75 I C 1.671 177.724 176.117 -0.107 0.000 1.078 75 I CA 1.893 63.035 61.300 -0.262 0.000 1.367 75 I CB -0.398 37.369 38.000 -0.388 0.000 1.078 75 I HN 0.533 nan 8.210 nan 0.000 0.413 76 G N -0.709 108.037 108.800 -0.091 0.000 3.481 76 G HA2 0.362 4.322 3.960 0.001 0.000 0.180 76 G HA3 0.362 4.322 3.960 0.001 0.000 0.180 76 G C -0.882 173.993 174.900 -0.041 0.000 1.345 76 G CA 0.009 45.078 45.100 -0.052 0.000 1.104 76 G HN -0.116 nan 8.290 nan 0.000 0.749 77 V N 1.274 121.167 119.914 -0.035 0.000 2.383 77 V HA 0.625 4.746 4.120 0.001 0.000 0.261 77 V C 0.927 177.006 176.094 -0.024 0.000 0.987 77 V CA 0.184 62.469 62.300 -0.025 0.000 0.853 77 V CB 0.026 31.838 31.823 -0.017 0.000 1.095 77 V HN 2.013 nan 8.190 nan 0.000 0.461 78 G N 1.969 110.752 108.800 -0.028 0.000 2.175 78 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 78 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 78 G C 0.319 175.197 174.900 -0.038 0.000 0.982 78 G CA 0.191 45.276 45.100 -0.025 0.000 0.641 78 G HN 0.556 nan 8.290 nan 0.000 0.527 79 D N 1.115 121.482 120.400 -0.055 0.000 2.328 79 D HA 0.431 5.071 4.640 0.001 0.000 0.226 79 D C 1.689 177.925 176.300 -0.107 0.000 1.066 79 D CA 1.831 55.787 54.000 -0.072 0.000 0.861 79 D CB 0.050 40.803 40.800 -0.077 0.000 0.912 79 D HN 1.511 nan 8.370 nan 0.000 0.521 80 G N -0.114 108.621 108.800 -0.108 0.000 2.587 80 G HA2 -0.112 3.849 3.960 0.001 0.000 0.212 80 G HA3 -0.112 3.849 3.960 0.001 0.000 0.212 80 G C -0.562 174.210 174.900 -0.215 0.000 1.327 80 G CA -0.360 44.651 45.100 -0.149 0.000 0.898 80 G HN 0.202 nan 8.290 nan 0.000 0.551 81 S N -0.412 115.110 115.700 -0.296 0.000 2.556 81 S HA 0.684 5.154 4.470 0.001 0.000 0.271 81 S C -1.093 173.255 174.600 -0.421 0.000 1.135 81 S CA -0.875 57.123 58.200 -0.337 0.000 0.858 81 S CB 1.674 64.710 63.200 -0.273 0.000 1.114 81 S HN 0.767 nan 8.310 nan 0.000 0.468 82 H N 0.861 119.784 119.070 -0.245 0.000 2.527 82 H HA 0.509 5.065 4.556 0.001 0.000 0.321 82 H C -0.687 174.400 175.328 -0.401 0.000 1.087 82 H CA -0.213 55.658 56.048 -0.295 0.000 1.337 82 H CB 1.093 30.738 29.762 -0.195 0.000 1.440 82 H HN 0.238 nan 8.280 nan 0.000 0.490 83 V N 4.561 124.164 119.914 -0.518 0.000 2.448 83 V HA 0.186 4.306 4.120 0.001 0.000 0.295 83 V C 0.015 175.789 176.094 -0.533 0.000 1.025 83 V CA -0.775 61.118 62.300 -0.678 0.000 0.859 83 V CB 1.953 33.007 31.823 -1.281 0.000 0.988 83 V HN 0.436 nan 8.190 nan 0.000 0.431 84 V N 4.686 124.453 119.914 -0.244 0.000 2.370 84 V HA 0.446 4.567 4.120 0.001 0.000 0.283 84 V C -0.612 175.509 176.094 0.045 0.000 1.023 84 V CA -0.512 61.731 62.300 -0.094 0.000 0.857 84 V CB 1.739 33.522 31.823 -0.067 0.000 0.985 84 V HN 0.930 nan 8.190 nan 0.000 0.443 85 W N 4.657 125.894 121.300 -0.104 0.000 2.538 85 W HA 0.592 5.251 4.660 -0.001 0.000 0.322 85 W C -1.165 175.268 176.519 -0.142 0.000 1.028 85 W CA -0.496 56.796 57.345 -0.088 0.000 1.228 85 W CB 2.138 31.622 29.460 0.042 0.000 1.356 85 W HN 0.494 nan 8.180 nan 0.000 0.452 86 T N 6.273 120.339 114.554 -0.813 0.000 2.824 86 T HA 0.438 4.789 4.350 0.001 0.000 0.282 86 T C -0.930 173.133 174.700 -1.063 0.000 0.993 86 T CA -0.265 61.362 62.100 -0.788 0.000 0.967 86 T CB 1.119 69.640 68.868 -0.578 0.000 0.960 86 T HN 0.216 nan 8.240 nan 0.000 0.441 87 F N 2.637 122.212 119.950 -0.624 0.000 2.405 87 F HA 0.372 4.899 4.527 0.000 0.000 0.355 87 F C 0.739 176.301 175.800 -0.397 0.000 1.121 87 F CA -0.857 56.886 58.000 -0.428 0.000 1.112 87 F CB 0.827 39.701 39.000 -0.210 0.000 1.126 87 F HN 0.587 nan 8.300 nan 0.000 0.481 88 H N 3.959 123.028 119.070 -0.002 0.000 2.467 88 H HA 0.518 5.075 4.556 0.001 0.000 0.326 88 H C -0.788 174.468 175.328 -0.120 0.000 1.094 88 H CA -0.697 55.245 56.048 -0.177 0.000 1.253 88 H CB 0.989 30.660 29.762 -0.152 0.000 1.439 88 H HN 0.464 nan 8.280 nan 0.000 0.479 89 F N -0.926 119.012 119.950 -0.019 0.000 2.645 89 F HA 0.563 5.090 4.527 0.000 0.000 0.310 89 F C -0.894 174.933 175.800 0.045 0.000 1.102 89 F CA -1.329 56.618 58.000 -0.089 0.000 0.952 89 F CB 1.783 40.545 39.000 -0.397 0.000 1.326 89 F HN 0.423 nan 8.300 nan 0.000 0.456 90 E N 1.973 122.393 120.200 0.367 0.000 2.216 90 E HA 0.358 4.708 4.350 0.001 0.000 0.260 90 E C -1.307 175.569 176.600 0.460 0.000 0.880 90 E CA -0.782 55.819 56.400 0.335 0.000 0.765 90 E CB 1.409 31.215 29.700 0.176 0.000 1.174 90 E HN 0.668 nan 8.360 nan 0.000 0.417 91 K N 2.106 122.771 120.400 0.441 0.000 2.258 91 K HA 0.046 4.366 4.320 0.001 0.000 0.264 91 K C 1.336 177.986 176.600 0.084 0.000 1.007 91 K CA 0.093 56.511 56.287 0.219 0.000 0.941 91 K CB 1.072 33.626 32.500 0.090 0.000 0.966 91 K HN 0.479 nan 8.250 nan 0.000 0.480 92 V N -0.342 119.551 119.914 -0.034 0.000 2.358 92 V HA -0.140 3.980 4.120 0.001 0.000 0.246 92 V C 0.608 176.767 176.094 0.109 0.000 1.047 92 V CA 1.229 63.547 62.300 0.030 0.000 1.035 92 V CB -1.108 30.717 31.823 0.003 0.000 0.658 92 V HN 0.966 nan 8.190 nan 0.000 0.452 93 H N -1.540 117.514 119.070 -0.027 0.000 2.977 93 H HA 0.580 5.137 4.556 0.001 0.000 0.350 93 H C 0.777 176.111 175.328 0.011 0.000 1.238 93 H CA -0.557 55.489 56.048 -0.004 0.000 1.124 93 H CB 1.246 30.997 29.762 -0.018 0.000 1.866 93 H HN 0.016 nan 8.280 nan 0.000 0.550 94 K N -0.289 120.162 120.400 0.084 0.000 2.281 94 K HA -0.152 4.168 4.320 0.001 0.000 0.203 94 K C 0.059 176.648 176.600 -0.018 0.000 1.046 94 K CA 2.056 58.368 56.287 0.042 0.000 0.938 94 K CB -0.111 32.440 32.500 0.084 0.000 0.737 94 K HN 0.463 nan 8.250 nan 0.000 0.458 95 D N 0.474 120.849 120.400 -0.042 0.000 2.355 95 D HA 0.070 4.710 4.640 0.001 0.000 0.218 95 D C 0.049 176.230 176.300 -0.199 0.000 1.004 95 D CA 0.227 54.201 54.000 -0.043 0.000 0.880 95 D CB 0.139 41.054 40.800 0.192 0.000 0.911 95 D HN 0.141 nan 8.370 nan 0.000 0.528 96 I N 1.691 122.006 120.570 -0.426 0.000 2.648 96 I HA -0.027 4.143 4.170 0.001 0.000 0.284 96 I C 0.803 176.821 176.117 -0.165 0.000 1.153 96 I CA -0.148 60.963 61.300 -0.315 0.000 1.426 96 I CB 0.061 37.797 38.000 -0.440 0.000 1.381 96 I HN -0.116 nan 8.210 nan 0.000 0.571 97 D N 5.030 125.358 120.400 -0.121 0.000 2.362 97 D HA 0.050 4.691 4.640 0.001 0.000 0.242 97 D C -0.061 176.183 176.300 -0.094 0.000 1.132 97 D CA -0.101 53.865 54.000 -0.057 0.000 0.907 97 D CB 0.689 41.478 40.800 -0.018 0.000 1.195 97 D HN 0.336 nan 8.370 nan 0.000 0.429 98 D N 1.263 121.641 120.400 -0.037 0.000 2.423 98 D HA 0.039 4.680 4.640 0.001 0.000 0.238 98 D C -1.771 174.357 176.300 -0.286 0.000 1.142 98 D CA -0.790 53.100 54.000 -0.183 0.000 0.884 98 D CB 0.402 41.147 40.800 -0.092 0.000 1.199 98 D HN 0.136 nan 8.370 nan 0.000 0.438 99 P HA 0.020 nan 4.420 nan 0.000 0.225 99 P C 0.549 177.751 177.300 -0.162 0.000 1.768 99 P CA 0.080 63.020 63.100 -0.266 0.000 0.943 99 P CB -0.118 31.311 31.700 -0.453 0.000 1.936 100 H N -0.222 118.842 119.070 -0.009 0.000 2.321 100 H HA -0.060 4.496 4.556 0.001 0.000 0.300 100 H C 1.861 177.203 175.328 0.023 0.000 1.087 100 H CA 1.560 57.624 56.048 0.027 0.000 1.319 100 H CB -0.591 29.179 29.762 0.014 0.000 1.379 100 H HN 0.247 nan 8.280 nan 0.000 0.501 101 S N 0.484 116.240 115.700 0.093 0.000 2.356 101 S HA -0.101 4.369 4.470 0.001 0.000 0.223 101 S C 2.420 177.040 174.600 0.034 0.000 1.032 101 S CA 0.984 59.206 58.200 0.037 0.000 1.005 101 S CB -0.247 62.941 63.200 -0.020 0.000 0.867 101 S HN 0.173 nan 8.310 nan 0.000 0.449 102 I N 1.266 121.838 120.570 0.002 0.000 2.151 102 I HA -0.199 3.972 4.170 0.001 0.000 0.243 102 I C 2.138 178.388 176.117 0.222 0.000 1.080 102 I CA 1.308 62.627 61.300 0.031 0.000 1.339 102 I CB -0.276 37.644 38.000 -0.133 0.000 1.039 102 I HN 0.257 nan 8.210 nan 0.000 0.409 103 I N 0.120 120.874 120.570 0.306 0.000 2.439 103 I HA -0.266 3.905 4.170 0.001 0.000 0.251 103 I C 2.049 178.287 176.117 0.202 0.000 1.139 103 I CA 1.347 62.888 61.300 0.402 0.000 1.438 103 I CB -0.073 38.148 38.000 0.369 0.000 1.085 103 I HN 0.246 nan 8.210 nan 0.000 0.427 104 D N 0.589 121.067 120.400 0.131 0.000 2.144 104 D HA -0.224 4.417 4.640 0.001 0.000 0.199 104 D C 2.058 178.367 176.300 0.015 0.000 0.984 104 D CA 1.152 55.185 54.000 0.055 0.000 0.834 104 D CB 0.148 40.979 40.800 0.052 0.000 0.955 104 D HN 0.211 nan 8.370 nan 0.000 0.465 105 E N -0.106 120.114 120.200 0.033 0.000 2.106 105 E HA -0.086 4.265 4.350 0.001 0.000 0.192 105 E C 2.264 178.841 176.600 -0.037 0.000 0.984 105 E CA 0.522 56.923 56.400 0.001 0.000 0.806 105 E CB -0.351 29.351 29.700 0.003 0.000 0.750 105 E HN 0.212 nan 8.360 nan 0.000 0.458 106 S N 0.582 116.265 115.700 -0.028 0.000 2.356 106 S HA -0.111 4.359 4.470 0.001 0.000 0.223 106 S C 2.266 176.748 174.600 -0.197 0.000 1.032 106 S CA 1.064 59.132 58.200 -0.220 0.000 1.005 106 S CB -0.227 62.891 63.200 -0.137 0.000 0.867 106 S HN 0.056 nan 8.310 nan 0.000 0.449 107 V N 2.168 122.017 119.914 -0.108 0.000 2.287 107 V HA -0.245 3.875 4.120 0.001 0.000 0.248 107 V C 2.289 178.233 176.094 -0.250 0.000 1.053 107 V CA 1.725 63.829 62.300 -0.326 0.000 1.027 107 V CB -0.615 30.941 31.823 -0.446 0.000 0.646 107 V HN 0.446 nan 8.190 nan 0.000 0.447 108 K N -0.795 119.521 120.400 -0.139 0.000 2.032 108 K HA -0.252 4.068 4.320 0.001 0.000 0.209 108 K C 2.194 178.757 176.600 -0.062 0.000 1.048 108 K CA 2.223 58.460 56.287 -0.083 0.000 0.927 108 K CB -0.509 31.965 32.500 -0.043 0.000 0.712 108 K HN 0.624 nan 8.250 nan 0.000 0.441 109 Y N 0.794 120.971 120.300 -0.205 0.000 2.128 109 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 109 Y C 1.889 177.676 175.900 -0.188 0.000 1.154 109 Y CA 1.565 59.516 58.100 -0.248 0.000 1.149 109 Y CB -0.370 37.845 38.460 -0.408 0.000 0.976 109 Y HN -0.094 nan 8.280 nan 0.000 0.505 110 F N 0.991 120.831 119.950 -0.184 0.000 2.186 110 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 110 F C 2.276 178.096 175.800 0.034 0.000 1.090 110 F CA 1.581 59.525 58.000 -0.094 0.000 1.307 110 F CB -0.538 38.584 39.000 0.205 0.000 1.019 110 F HN 0.016 nan 8.300 nan 0.000 0.489 111 K N 0.180 120.652 120.400 0.119 0.000 2.148 111 K HA -0.125 4.195 4.320 0.001 0.000 0.204 111 K C 1.971 178.596 176.600 0.041 0.000 1.050 111 K CA 0.967 57.303 56.287 0.082 0.000 0.942 111 K CB -0.195 32.303 32.500 -0.003 0.000 0.724 111 K HN 0.281 nan 8.250 nan 0.000 0.446 112 K N 0.839 121.218 120.400 -0.034 0.000 2.057 112 K HA -0.107 4.214 4.320 0.001 0.000 0.206 112 K C 2.131 178.686 176.600 -0.077 0.000 1.050 112 K CA 0.619 56.872 56.287 -0.057 0.000 0.935 112 K CB -0.204 32.247 32.500 -0.081 0.000 0.715 112 K HN -0.024 nan 8.250 nan 0.000 0.439 113 L N 2.255 123.368 121.223 -0.183 0.000 1.990 113 L HA -0.273 4.067 4.340 0.001 0.000 0.213 113 L C 1.917 178.845 176.870 0.097 0.000 1.072 113 L CA 2.074 56.822 54.840 -0.154 0.000 0.755 113 L CB -0.644 41.197 42.059 -0.362 0.000 0.889 113 L HN 0.164 nan 8.230 nan 0.000 0.432 114 D N -0.950 119.645 120.400 0.325 0.000 2.106 114 D HA -0.218 4.422 4.640 0.001 0.000 0.191 114 D C 1.997 178.389 176.300 0.154 0.000 0.997 114 D CA 1.534 55.733 54.000 0.332 0.000 0.834 114 D CB -0.013 40.912 40.800 0.209 0.000 0.956 114 D HN 0.438 nan 8.370 nan 0.000 0.448 115 E N 0.156 120.411 120.200 0.091 0.000 2.106 115 E HA -0.117 4.233 4.350 0.001 0.000 0.192 115 E C 2.153 178.788 176.600 0.059 0.000 0.984 115 E CA 0.969 57.406 56.400 0.061 0.000 0.806 115 E CB -0.541 29.181 29.700 0.037 0.000 0.750 115 E HN 0.390 nan 8.360 nan 0.000 0.458 116 A N 2.011 124.851 122.820 0.033 0.000 1.908 116 A HA -0.164 4.156 4.320 0.001 0.000 0.218 116 A C 2.267 179.878 177.584 0.045 0.000 1.181 116 A CA 1.784 53.825 52.037 0.006 0.000 0.627 116 A CB -0.672 18.294 19.000 -0.056 0.000 0.818 116 A HN 0.399 nan 8.150 nan 0.000 0.445 117 I N -3.674 116.938 120.570 0.071 0.000 3.462 117 I HA 0.113 4.283 4.170 0.001 0.000 0.290 117 I C 2.084 178.291 176.117 0.151 0.000 1.236 117 I CA 0.601 61.966 61.300 0.109 0.000 1.418 117 I CB -0.324 37.721 38.000 0.076 0.000 1.102 117 I HN 0.177 nan 8.210 nan 0.000 0.441 118 L N 2.917 124.220 121.223 0.134 0.000 2.012 118 L HA -0.145 4.196 4.340 0.001 0.000 0.210 118 L C 1.250 178.186 176.870 0.110 0.000 1.073 118 L CA 2.134 57.041 54.840 0.111 0.000 0.748 118 L CB -1.000 41.111 42.059 0.086 0.000 0.891 118 L HN 0.341 nan 8.230 nan 0.000 0.431 119 N N -1.566 117.209 118.700 0.125 0.000 2.484 119 N HA 0.160 4.901 4.740 0.001 0.000 0.245 119 N C -0.760 174.887 175.510 0.228 0.000 1.184 119 N CA -0.187 52.941 53.050 0.130 0.000 0.884 119 N CB 0.077 38.626 38.487 0.104 0.000 1.182 119 N HN 0.170 nan 8.380 nan 0.000 0.493 120 F N 0.000 119.961 119.950 0.019 0.000 2.286 120 F HA 0.000 4.527 4.527 0.000 0.000 0.279 120 F CA 0.000 58.009 58.000 0.015 0.000 1.383 120 F CB 0.000 39.008 39.000 0.014 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574