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 1a8v_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMNLTELKN TPVSELITLG ENMGLENLAR MRKQDIIFAI LKQHAKSGED DATA SEQUENCE IFGDGVLEIL QDGFGFLRSA DXXXXAGPDD IYVSPSQIRR FNLRTGDTIS DATA SEQUENCE GKIRPPKEGE RYFALLKVNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 175.174 174.900 0.456 0.000 0.946 -1 G CA 0.000 45.384 45.100 0.473 0.000 0.502 0 H N -0.323 118.870 119.070 0.205 0.000 2.575 0 H HA 0.378 4.935 4.556 0.003 0.000 0.267 0 H C 0.668 176.068 175.328 0.119 0.000 0.966 0 H CA -0.529 55.592 56.048 0.122 0.000 1.165 0 H CB -0.004 29.800 29.762 0.070 0.000 1.433 0 H HN 0.235 nan 8.280 nan 0.000 0.544 1 M N 2.189 121.592 119.600 -0.328 0.000 2.120 1 M HA 0.165 4.646 4.480 0.001 0.000 0.354 1 M C -0.157 176.167 176.300 0.041 0.000 1.287 1 M CA -0.085 55.073 55.300 -0.236 0.000 1.103 1 M CB 1.198 33.646 32.600 -0.253 0.000 1.623 1 M HN 0.117 nan 8.290 nan 0.000 0.471 2 N N 3.381 122.094 118.700 0.021 0.000 2.346 2 N HA 0.170 4.911 4.740 0.001 0.000 0.289 2 N C -0.014 175.503 175.510 0.013 0.000 1.027 2 N CA -0.399 52.697 53.050 0.078 0.000 0.864 2 N CB 1.924 40.453 38.487 0.071 0.000 1.370 2 N HN 0.639 nan 8.380 nan 0.000 0.481 3 L N 4.017 125.232 121.223 -0.013 0.000 2.079 3 L HA -0.058 4.283 4.340 0.001 0.000 0.210 3 L C 1.774 178.624 176.870 -0.034 0.000 1.081 3 L CA 2.094 56.893 54.840 -0.068 0.000 0.752 3 L CB -0.841 41.118 42.059 -0.166 0.000 0.896 3 L HN 0.649 nan 8.230 nan 0.000 0.433 4 T N -0.749 113.797 114.554 -0.013 0.000 2.708 4 T HA -0.236 4.115 4.350 0.001 0.000 0.266 4 T C 1.747 176.443 174.700 -0.007 0.000 1.037 4 T CA 1.690 63.787 62.100 -0.006 0.000 1.146 4 T CB -0.198 68.672 68.868 0.002 0.000 0.865 4 T HN 0.432 nan 8.240 nan 0.000 0.435 5 E N 0.688 120.884 120.200 -0.005 0.000 2.085 5 E HA -0.081 4.269 4.350 0.001 0.000 0.194 5 E C 2.039 178.633 176.600 -0.010 0.000 0.994 5 E CA 0.936 57.331 56.400 -0.007 0.000 0.801 5 E CB -0.308 29.389 29.700 -0.006 0.000 0.743 5 E HN 0.446 nan 8.360 nan 0.000 0.453 6 L N 0.126 121.340 121.223 -0.015 0.000 2.141 6 L HA -0.123 4.217 4.340 0.001 0.000 0.209 6 L C 2.323 179.186 176.870 -0.012 0.000 1.094 6 L CA 1.054 55.885 54.840 -0.015 0.000 0.763 6 L CB -0.376 41.673 42.059 -0.016 0.000 0.908 6 L HN 0.054 nan 8.230 nan 0.000 0.437 7 K N 0.127 120.519 120.400 -0.012 0.000 2.217 7 K HA -0.041 4.280 4.320 0.001 0.000 0.202 7 K C 1.072 177.665 176.600 -0.012 0.000 1.051 7 K CA 0.714 56.993 56.287 -0.013 0.000 0.952 7 K CB -0.020 32.474 32.500 -0.011 0.000 0.736 7 K HN 0.337 nan 8.250 nan 0.000 0.453 8 N N 0.936 119.630 118.700 -0.010 0.000 2.276 8 N HA 0.009 4.750 4.740 0.001 0.000 0.212 8 N C -0.554 174.951 175.510 -0.008 0.000 1.127 8 N CA 0.353 53.397 53.050 -0.009 0.000 0.834 8 N CB 0.919 39.402 38.487 -0.007 0.000 1.014 8 N HN -0.018 nan 8.380 nan 0.000 0.491 9 T N 2.542 117.091 114.554 -0.009 0.000 2.767 9 T HA 0.314 4.665 4.350 0.001 0.000 0.284 9 T C -2.428 172.267 174.700 -0.008 0.000 0.973 9 T CA -1.347 60.748 62.100 -0.007 0.000 0.996 9 T CB 1.962 70.826 68.868 -0.007 0.000 0.927 9 T HN -0.028 nan 8.240 nan 0.000 0.456 10 P HA -0.007 nan 4.420 nan 0.000 0.266 10 P C 1.199 178.494 177.300 -0.008 0.000 1.193 10 P CA -0.217 62.878 63.100 -0.008 0.000 0.770 10 P CB 0.359 32.056 31.700 -0.006 0.000 0.836 11 V N 1.212 121.119 119.914 -0.010 0.000 2.490 11 V HA -0.256 3.864 4.120 0.001 0.000 0.250 11 V C 2.150 178.240 176.094 -0.007 0.000 1.061 11 V CA 2.243 64.537 62.300 -0.011 0.000 1.064 11 V CB -2.068 29.746 31.823 -0.014 0.000 0.670 11 V HN 0.636 nan 8.190 nan 0.000 0.461 12 S N 1.283 116.980 115.700 -0.006 0.000 2.365 12 S HA -0.308 4.163 4.470 0.001 0.000 0.225 12 S C 1.834 176.433 174.600 -0.002 0.000 1.039 12 S CA 1.895 60.093 58.200 -0.003 0.000 1.033 12 S CB -0.684 62.514 63.200 -0.003 0.000 0.887 12 S HN 0.739 nan 8.310 nan 0.000 0.447 13 E N 1.408 121.607 120.200 -0.002 0.000 2.150 13 E HA 0.015 4.366 4.350 0.001 0.000 0.193 13 E C 2.092 178.692 176.600 0.000 0.000 0.985 13 E CA 1.049 57.449 56.400 0.000 0.000 0.814 13 E CB -0.424 29.277 29.700 0.001 0.000 0.752 13 E HN 0.516 nan 8.360 nan 0.000 0.466 14 L N 0.611 121.833 121.223 -0.002 0.000 2.056 14 L HA -0.156 4.185 4.340 0.001 0.000 0.207 14 L C 2.410 179.282 176.870 0.002 0.000 1.078 14 L CA 0.886 55.725 54.840 -0.001 0.000 0.749 14 L CB -0.346 41.712 42.059 -0.003 0.000 0.901 14 L HN 0.141 nan 8.230 nan 0.000 0.433 15 I N -0.472 120.098 120.570 0.001 0.000 2.226 15 I HA -0.276 3.895 4.170 0.001 0.000 0.245 15 I C 2.521 178.641 176.117 0.005 0.000 1.100 15 I CA 1.471 62.773 61.300 0.003 0.000 1.374 15 I CB -0.549 37.452 38.000 0.001 0.000 1.057 15 I HN 0.271 nan 8.210 nan 0.000 0.413 16 T N 1.344 115.901 114.554 0.004 0.000 2.652 16 T HA -0.211 4.139 4.350 0.001 0.000 0.267 16 T C 1.868 176.572 174.700 0.007 0.000 1.039 16 T CA 1.574 63.677 62.100 0.005 0.000 1.153 16 T CB -0.424 68.447 68.868 0.005 0.000 0.863 16 T HN 0.204 nan 8.240 nan 0.000 0.428 17 L N 1.461 122.688 121.223 0.007 0.000 2.012 17 L HA 0.066 4.407 4.340 0.001 0.000 0.210 17 L C 2.551 179.427 176.870 0.009 0.000 1.073 17 L CA 2.249 57.093 54.840 0.007 0.000 0.748 17 L CB -1.272 40.787 42.059 0.001 0.000 0.891 17 L HN 0.286 nan 8.230 nan 0.000 0.431 18 G N -0.511 108.296 108.800 0.011 0.000 2.421 18 G HA2 -0.315 3.646 3.960 0.001 0.000 0.216 18 G HA3 -0.315 3.646 3.960 0.001 0.000 0.216 18 G C 1.363 176.274 174.900 0.018 0.000 1.171 18 G CA 0.779 45.890 45.100 0.017 0.000 0.775 18 G HN 0.697 nan 8.290 nan 0.000 0.543 19 E N 0.253 120.461 120.200 0.014 0.000 2.204 19 E HA -0.129 4.221 4.350 0.001 0.000 0.194 19 E C 2.026 178.634 176.600 0.014 0.000 0.989 19 E CA 1.022 57.430 56.400 0.013 0.000 0.824 19 E CB -0.556 29.150 29.700 0.010 0.000 0.756 19 E HN 0.571 nan 8.360 nan 0.000 0.477 20 N N 0.191 118.900 118.700 0.014 0.000 2.309 20 N HA -0.093 4.647 4.740 0.001 0.000 0.182 20 N C 1.634 177.156 175.510 0.020 0.000 1.018 20 N CA 1.019 54.078 53.050 0.015 0.000 0.876 20 N CB -0.020 38.475 38.487 0.014 0.000 0.972 20 N HN 0.296 nan 8.380 nan 0.000 0.434 21 M N -0.655 118.959 119.600 0.023 0.000 2.618 21 M HA 0.117 4.598 4.480 0.001 0.000 0.240 21 M C 0.982 177.300 176.300 0.031 0.000 1.123 21 M CA 0.543 55.862 55.300 0.032 0.000 1.060 21 M CB 0.713 33.336 32.600 0.038 0.000 1.535 21 M HN 0.237 nan 8.290 nan 0.000 0.507 22 G N 1.058 109.873 108.800 0.025 0.000 2.134 22 G HA2 -0.180 3.780 3.960 0.001 0.000 0.209 22 G HA3 -0.180 3.780 3.960 0.001 0.000 0.209 22 G C -0.074 174.839 174.900 0.022 0.000 0.993 22 G CA -0.493 44.620 45.100 0.022 0.000 0.669 22 G HN 0.353 nan 8.290 nan 0.000 0.519 23 L N -0.235 121.002 121.223 0.024 0.000 2.454 23 L HA 0.618 4.959 4.340 0.001 0.000 0.256 23 L C 0.947 177.828 176.870 0.019 0.000 1.136 23 L CA -0.895 53.959 54.840 0.024 0.000 0.804 23 L CB 0.757 42.834 42.059 0.031 0.000 1.181 23 L HN 0.162 nan 8.230 nan 0.000 0.469 24 E N 1.721 121.932 120.200 0.019 0.000 1.865 24 E HA 0.012 4.363 4.350 0.001 0.000 0.269 24 E C -0.609 175.999 176.600 0.013 0.000 1.177 24 E CA -0.203 56.207 56.400 0.016 0.000 0.932 24 E CB -0.545 29.166 29.700 0.019 0.000 1.066 24 E HN 0.361 nan 8.360 nan 0.000 0.405 25 N N 4.625 123.330 118.700 0.009 0.000 2.725 25 N HA -0.227 4.513 4.740 0.001 0.000 0.280 25 N C 0.334 175.846 175.510 0.003 0.000 1.017 25 N CA 0.767 53.820 53.050 0.005 0.000 0.813 25 N CB -0.470 38.019 38.487 0.003 0.000 0.931 25 N HN 0.613 nan 8.380 nan 0.000 0.570 26 L N -0.462 120.764 121.223 0.005 0.000 2.201 26 L HA -0.135 4.206 4.340 0.001 0.000 0.212 26 L C 2.463 179.331 176.870 -0.003 0.000 1.105 26 L CA 1.283 56.124 54.840 0.002 0.000 0.775 26 L CB -0.457 41.606 42.059 0.006 0.000 0.913 26 L HN 0.446 nan 8.230 nan 0.000 0.440 27 A N 2.152 124.970 122.820 -0.002 0.000 1.896 27 A HA -0.269 4.051 4.320 0.001 0.000 0.220 27 A C 2.366 179.946 177.584 -0.007 0.000 1.206 27 A CA 2.530 54.564 52.037 -0.004 0.000 0.647 27 A CB -0.615 18.384 19.000 -0.002 0.000 0.828 27 A HN 0.631 nan 8.150 nan 0.000 0.455 28 R N -1.281 119.215 120.500 -0.007 0.000 2.317 28 R HA 0.345 4.686 4.340 0.001 0.000 0.208 28 R C 0.468 176.760 176.300 -0.013 0.000 0.914 28 R CA 0.051 56.146 56.100 -0.009 0.000 1.060 28 R CB -0.247 30.049 30.300 -0.007 0.000 1.015 28 R HN 0.481 nan 8.270 nan 0.000 0.498 29 M N 1.381 120.972 119.600 -0.015 0.000 2.283 29 M HA 0.312 4.793 4.480 0.001 0.000 0.314 29 M C 0.061 176.342 176.300 -0.033 0.000 1.153 29 M CA -0.659 54.627 55.300 -0.023 0.000 1.084 29 M CB 1.051 33.639 32.600 -0.021 0.000 1.468 29 M HN -0.071 nan 8.290 nan 0.000 0.474 30 R N 0.616 121.087 120.500 -0.048 0.000 2.707 30 R HA 0.080 4.421 4.340 0.001 0.000 0.270 30 R C 1.147 177.405 176.300 -0.071 0.000 1.083 30 R CA -0.250 55.814 56.100 -0.060 0.000 1.182 30 R CB 0.484 30.737 30.300 -0.079 0.000 1.084 30 R HN 0.610 nan 8.270 nan 0.000 0.528 31 K N 1.419 121.778 120.400 -0.068 0.000 2.032 31 K HA -0.292 4.029 4.320 0.001 0.000 0.209 31 K C 1.950 178.488 176.600 -0.104 0.000 1.048 31 K CA 1.824 58.072 56.287 -0.066 0.000 0.927 31 K CB 0.024 32.492 32.500 -0.052 0.000 0.712 31 K HN 0.563 nan 8.250 nan 0.000 0.441 32 Q N 0.277 119.981 119.800 -0.160 0.000 2.096 32 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 32 Q C 1.197 176.939 176.000 -0.431 0.000 0.982 32 Q CA 2.045 57.665 55.803 -0.306 0.000 0.850 32 Q CB -0.010 28.516 28.738 -0.354 0.000 0.901 32 Q HN 0.402 nan 8.270 nan 0.000 0.422 33 D N 0.156 120.381 120.400 -0.292 0.000 2.224 33 D HA -0.086 4.554 4.640 0.001 0.000 0.205 33 D C 1.899 178.171 176.300 -0.046 0.000 0.965 33 D CA 0.768 54.648 54.000 -0.199 0.000 0.852 33 D CB -0.063 40.674 40.800 -0.106 0.000 0.947 33 D HN 0.377 nan 8.370 nan 0.000 0.494 34 I N 0.822 121.367 120.570 -0.040 0.000 2.252 34 I HA -0.207 3.964 4.170 0.001 0.000 0.245 34 I C 2.415 178.568 176.117 0.061 0.000 1.102 34 I CA 0.707 62.015 61.300 0.013 0.000 1.385 34 I CB -0.051 37.947 38.000 -0.004 0.000 1.064 34 I HN -0.068 nan 8.210 nan 0.000 0.414 35 I N -0.037 120.563 120.570 0.051 0.000 2.226 35 I HA -0.292 3.879 4.170 0.001 0.000 0.245 35 I C 2.348 178.656 176.117 0.318 0.000 1.100 35 I CA 1.320 62.696 61.300 0.127 0.000 1.374 35 I CB -0.368 37.687 38.000 0.092 0.000 1.057 35 I HN 0.112 nan 8.210 nan 0.000 0.413 36 F N 1.257 121.258 119.950 0.085 0.000 2.134 36 F HA -0.154 4.374 4.527 0.001 0.000 0.299 36 F C 2.691 178.570 175.800 0.132 0.000 1.097 36 F CA 0.919 59.025 58.000 0.177 0.000 1.264 36 F CB -1.467 37.636 39.000 0.171 0.000 1.001 36 F HN 0.027 nan 8.300 nan 0.000 0.479 37 A N 0.456 123.440 122.820 0.273 0.000 1.877 37 A HA -0.161 4.160 4.320 0.001 0.000 0.216 37 A C 2.368 180.033 177.584 0.135 0.000 1.186 37 A CA 1.650 53.782 52.037 0.159 0.000 0.620 37 A CB -1.100 17.961 19.000 0.103 0.000 0.822 37 A HN 0.332 nan 8.150 nan 0.000 0.443 38 I N -0.396 120.252 120.570 0.130 0.000 2.127 38 I HA -0.281 3.890 4.170 0.001 0.000 0.241 38 I C 2.427 178.628 176.117 0.140 0.000 1.075 38 I CA 1.348 62.709 61.300 0.101 0.000 1.334 38 I CB -0.341 37.695 38.000 0.060 0.000 1.040 38 I HN 0.294 nan 8.210 nan 0.000 0.405 39 L N 0.194 121.529 121.223 0.187 0.000 2.093 39 L HA -0.193 4.147 4.340 0.001 0.000 0.208 39 L C 2.539 179.523 176.870 0.190 0.000 1.085 39 L CA 1.370 56.344 54.840 0.223 0.000 0.755 39 L CB -0.512 41.722 42.059 0.291 0.000 0.904 39 L HN 0.166 nan 8.230 nan 0.000 0.435 40 K N -0.331 120.156 120.400 0.144 0.000 2.026 40 K HA -0.258 4.063 4.320 0.001 0.000 0.208 40 K C 2.172 178.806 176.600 0.057 0.000 1.048 40 K CA 1.528 57.843 56.287 0.046 0.000 0.929 40 K CB -0.124 32.381 32.500 0.008 0.000 0.713 40 K HN 0.076 nan 8.250 nan 0.000 0.439 41 Q N 0.318 120.171 119.800 0.089 0.000 2.079 41 Q HA -0.203 4.137 4.340 0.001 0.000 0.200 41 Q C 1.922 177.994 176.000 0.121 0.000 0.974 41 Q CA 1.778 57.632 55.803 0.084 0.000 0.840 41 Q CB -0.319 28.471 28.738 0.086 0.000 0.898 41 Q HN 0.392 nan 8.270 nan 0.000 0.430 42 H N -0.465 118.629 119.070 0.040 0.000 2.387 42 H HA 0.096 4.652 4.556 0.001 0.000 0.299 42 H C 1.531 176.878 175.328 0.030 0.000 1.090 42 H CA 1.740 57.813 56.048 0.042 0.000 1.332 42 H CB -0.304 29.485 29.762 0.045 0.000 1.386 42 H HN 0.338 nan 8.280 nan 0.000 0.516 43 A N 0.563 123.383 122.820 0.000 0.000 2.070 43 A HA -0.131 4.190 4.320 0.001 0.000 0.220 43 A C 2.190 179.724 177.584 -0.084 0.000 1.159 43 A CA 1.390 53.375 52.037 -0.086 0.000 0.656 43 A CB -0.322 18.655 19.000 -0.039 0.000 0.800 43 A HN 0.474 nan 8.150 nan 0.000 0.453 44 K N 0.586 120.961 120.400 -0.043 0.000 2.280 44 K HA -0.096 4.225 4.320 0.001 0.000 0.202 44 K C 2.010 178.585 176.600 -0.042 0.000 1.047 44 K CA 1.329 57.595 56.287 -0.035 0.000 0.942 44 K CB -0.123 32.371 32.500 -0.010 0.000 0.739 44 K HN 0.661 nan 8.250 nan 0.000 0.457 45 S N -0.495 115.170 115.700 -0.059 0.000 2.555 45 S HA 0.035 4.506 4.470 0.001 0.000 0.230 45 S C 1.508 176.065 174.600 -0.071 0.000 0.978 45 S CA 0.504 58.672 58.200 -0.053 0.000 0.934 45 S CB -0.032 63.139 63.200 -0.048 0.000 0.766 45 S HN 0.431 nan 8.310 nan 0.000 0.533 46 G N 0.435 109.179 108.800 -0.094 0.000 2.159 46 G HA2 -0.279 3.682 3.960 0.001 0.000 0.256 46 G HA3 -0.279 3.682 3.960 0.001 0.000 0.256 46 G C -0.099 174.733 174.900 -0.113 0.000 0.977 46 G CA 0.267 45.316 45.100 -0.085 0.000 0.652 46 G HN 0.692 nan 8.290 nan 0.000 0.531 47 E N 1.381 121.467 120.200 -0.190 0.000 2.408 47 E HA 0.392 4.743 4.350 0.001 0.000 0.259 47 E C 0.203 176.702 176.600 -0.169 0.000 1.110 47 E CA -0.338 55.946 56.400 -0.194 0.000 0.929 47 E CB 0.348 29.801 29.700 -0.412 0.000 0.971 47 E HN 0.269 nan 8.360 nan 0.000 0.438 48 D N 2.279 122.624 120.400 -0.092 0.000 2.302 48 D HA 0.285 4.925 4.640 0.001 0.000 0.248 48 D C -0.072 176.112 176.300 -0.193 0.000 1.094 48 D CA 0.107 53.995 54.000 -0.187 0.000 0.897 48 D CB 0.669 41.331 40.800 -0.230 0.000 1.200 48 D HN 0.318 nan 8.370 nan 0.000 0.429 49 I N 1.311 121.694 120.570 -0.313 0.000 2.608 49 I HA 0.359 4.529 4.170 0.001 0.000 0.295 49 I C -0.561 175.296 176.117 -0.434 0.000 1.049 49 I CA -0.805 60.387 61.300 -0.181 0.000 1.063 49 I CB 1.407 39.406 38.000 -0.002 0.000 1.248 49 I HN 0.118 nan 8.210 nan 0.000 0.424 50 F N 2.091 122.055 119.950 0.023 0.000 2.523 50 F HA 0.865 5.393 4.527 0.001 0.000 0.329 50 F C 0.698 176.490 175.800 -0.014 0.000 1.061 50 F CA -0.492 57.513 58.000 0.008 0.000 0.967 50 F CB 2.156 41.159 39.000 0.004 0.000 1.218 50 F HN 0.420 nan 8.300 nan 0.000 0.480 51 G N 0.349 109.263 108.800 0.191 0.000 2.660 51 G HA2 0.614 4.575 3.960 0.001 0.000 0.290 51 G HA3 0.614 4.575 3.960 0.001 0.000 0.290 51 G C -2.427 172.527 174.900 0.090 0.000 1.432 51 G CA -0.799 44.352 45.100 0.086 0.000 0.807 51 G HN 0.641 nan 8.290 nan 0.000 0.485 52 D N -1.926 118.507 120.400 0.055 0.000 2.643 52 D HA 0.813 5.454 4.640 0.001 0.000 0.283 52 D C 0.134 176.456 176.300 0.038 0.000 1.242 52 D CA -0.106 53.921 54.000 0.045 0.000 0.863 52 D CB 1.456 42.276 40.800 0.034 0.000 1.382 52 D HN 1.485 nan 8.370 nan 0.000 0.444 53 G N -1.524 107.295 108.800 0.032 0.000 2.324 53 G HA2 0.427 4.388 3.960 0.001 0.000 0.293 53 G HA3 0.427 4.388 3.960 0.001 0.000 0.293 53 G C -1.910 173.007 174.900 0.028 0.000 1.297 53 G CA -0.713 44.407 45.100 0.033 0.000 0.853 53 G HN 0.650 nan 8.290 nan 0.000 0.535 54 V N 0.849 120.780 119.914 0.029 0.000 2.407 54 V HA 0.509 4.630 4.120 0.001 0.000 0.278 54 V C 0.427 176.540 176.094 0.031 0.000 1.037 54 V CA -0.598 61.716 62.300 0.023 0.000 0.900 54 V CB 1.220 33.053 31.823 0.017 0.000 0.983 54 V HN 0.807 nan 8.190 nan 0.000 0.459 55 L N 5.153 126.388 121.223 0.020 0.000 2.410 55 L HA 0.362 4.702 4.340 0.001 0.000 0.273 55 L C 0.082 176.959 176.870 0.013 0.000 1.152 55 L CA 0.752 55.602 54.840 0.017 0.000 0.855 55 L CB 0.526 42.584 42.059 -0.002 0.000 1.129 55 L HN 0.828 nan 8.230 nan 0.000 0.463 56 E N 4.807 125.019 120.200 0.020 0.000 2.218 56 E HA 0.417 4.768 4.350 0.001 0.000 0.263 56 E C -1.256 175.316 176.600 -0.047 0.000 0.879 56 E CA -0.589 55.811 56.400 0.001 0.000 0.762 56 E CB 1.127 30.842 29.700 0.026 0.000 1.166 56 E HN 0.667 nan 8.360 nan 0.000 0.415 57 I N 5.514 126.036 120.570 -0.080 0.000 2.365 57 I HA 0.225 4.396 4.170 0.001 0.000 0.291 57 I C 0.182 176.182 176.117 -0.194 0.000 1.004 57 I CA -0.417 60.791 61.300 -0.153 0.000 1.311 57 I CB 0.729 38.659 38.000 -0.116 0.000 1.401 57 I HN 0.443 nan 8.210 nan 0.000 0.491 58 L N 5.247 126.254 121.223 -0.360 0.000 2.569 58 L HA 0.279 4.620 4.340 0.001 0.000 0.247 58 L C 1.365 178.062 176.870 -0.288 0.000 1.135 58 L CA -0.639 53.992 54.840 -0.347 0.000 0.812 58 L CB 0.482 42.207 42.059 -0.558 0.000 1.431 58 L HN 0.608 nan 8.230 nan 0.000 0.499 59 Q N -0.080 119.604 119.800 -0.193 0.000 2.224 59 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 59 Q C 0.804 176.747 176.000 -0.094 0.000 0.970 59 Q CA 1.332 57.069 55.803 -0.110 0.000 0.865 59 Q CB 0.025 28.731 28.738 -0.052 0.000 0.922 59 Q HN 0.622 nan 8.270 nan 0.000 0.445 60 D N -0.891 119.436 120.400 -0.121 0.000 2.363 60 D HA 0.027 4.668 4.640 0.001 0.000 0.220 60 D C 1.052 177.344 176.300 -0.014 0.000 0.994 60 D CA 0.965 54.967 54.000 0.003 0.000 0.890 60 D CB 0.254 41.181 40.800 0.212 0.000 0.906 60 D HN 0.404 nan 8.370 nan 0.000 0.530 61 G N -0.222 108.489 108.800 -0.149 0.000 2.213 61 G HA2 -0.242 3.719 3.960 0.001 0.000 0.226 61 G HA3 -0.242 3.719 3.960 0.001 0.000 0.226 61 G C 0.315 175.153 174.900 -0.103 0.000 0.992 61 G CA 0.040 45.084 45.100 -0.094 0.000 0.632 61 G HN 0.405 nan 8.290 nan 0.000 0.511 62 F N 0.698 120.587 119.950 -0.103 0.000 2.375 62 F HA 0.873 5.400 4.527 0.001 0.000 0.317 62 F C 0.749 176.377 175.800 -0.286 0.000 1.124 62 F CA -0.796 57.070 58.000 -0.223 0.000 1.050 62 F CB 0.779 39.653 39.000 -0.211 0.000 1.314 62 F HN 0.404 nan 8.300 nan 0.000 0.511 63 G N -0.491 108.137 108.800 -0.287 0.000 2.949 63 G HA2 0.663 4.624 3.960 0.001 0.000 0.285 63 G HA3 0.663 4.624 3.960 0.001 0.000 0.285 63 G C -2.402 172.279 174.900 -0.364 0.000 1.395 63 G CA -0.885 44.024 45.100 -0.319 0.000 0.901 63 G HN 0.522 nan 8.290 nan 0.000 0.519 64 F N -0.461 119.475 119.950 -0.024 0.000 2.565 64 F HA 0.498 5.026 4.527 0.001 0.000 0.313 64 F C 0.148 175.946 175.800 -0.002 0.000 1.091 64 F CA -0.732 57.276 58.000 0.014 0.000 0.915 64 F CB 2.308 41.323 39.000 0.026 0.000 1.208 64 F HN 0.134 nan 8.300 nan 0.000 0.453 65 L N 5.261 126.621 121.223 0.228 0.000 2.315 65 L HA 0.368 4.709 4.340 0.001 0.000 0.283 65 L C 0.196 177.147 176.870 0.134 0.000 1.089 65 L CA -0.560 54.361 54.840 0.135 0.000 0.833 65 L CB 0.040 42.161 42.059 0.103 0.000 1.170 65 L HN 0.444 nan 8.230 nan 0.000 0.442 66 R N 1.889 122.443 120.500 0.089 0.000 2.500 66 R HA 0.460 4.801 4.340 0.001 0.000 0.275 66 R C 0.097 176.419 176.300 0.037 0.000 1.051 66 R CA -0.379 55.752 56.100 0.053 0.000 1.088 66 R CB 1.518 31.841 30.300 0.038 0.000 1.063 66 R HN 0.639 nan 8.270 nan 0.000 0.511 67 S N -0.153 115.562 115.700 0.025 0.000 2.718 67 S HA 0.827 5.298 4.470 0.001 0.000 0.292 67 S C -0.077 174.530 174.600 0.011 0.000 1.125 67 S CA -0.834 57.377 58.200 0.018 0.000 1.013 67 S CB 1.377 64.586 63.200 0.016 0.000 1.192 67 S HN 0.711 nan 8.310 nan 0.000 0.535 68 A N -0.312 122.512 122.820 0.007 0.000 2.347 68 A HA 0.763 5.084 4.320 0.001 0.000 0.301 68 A C -0.594 176.991 177.584 0.001 0.000 1.163 68 A CA -0.647 51.392 52.037 0.004 0.000 0.860 68 A CB -0.301 18.701 19.000 0.004 0.000 1.367 68 A HN 0.834 nan 8.150 nan 0.000 0.461 75 G N 0.958 109.768 108.800 0.016 0.000 4.073 75 G HA2 0.237 4.198 3.960 0.001 0.000 0.183 75 G HA3 0.237 4.198 3.960 0.001 0.000 0.183 75 G C -1.535 173.440 174.900 0.124 0.000 0.873 75 G CA 0.791 45.898 45.100 0.012 0.000 0.937 75 G HN 0.575 nan 8.290 nan 0.000 0.344 76 P HA 0.103 nan 4.420 nan 0.000 0.226 76 P C 0.666 178.245 177.300 0.465 0.000 1.153 76 P CA 1.625 64.902 63.100 0.294 0.000 0.777 76 P CB 0.103 31.897 31.700 0.156 0.000 0.794 77 D N -2.480 118.126 120.400 0.342 0.000 2.431 77 D HA 0.023 4.664 4.640 0.001 0.000 0.213 77 D C -0.147 176.290 176.300 0.229 0.000 1.130 77 D CA -0.199 54.012 54.000 0.351 0.000 0.834 77 D CB -0.542 40.421 40.800 0.272 0.000 0.985 77 D HN -0.047 nan 8.370 nan 0.000 0.504 78 D N 1.039 121.539 120.400 0.167 0.000 2.443 78 D HA 0.100 4.740 4.640 0.001 0.000 0.234 78 D C 0.345 176.833 176.300 0.315 0.000 1.172 78 D CA 0.384 54.446 54.000 0.104 0.000 0.878 78 D CB 1.078 41.732 40.800 -0.244 0.000 1.204 78 D HN 0.239 nan 8.370 nan 0.000 0.453 79 I N 2.073 122.866 120.570 0.373 0.000 2.362 79 I HA 0.106 4.277 4.170 0.001 0.000 0.289 79 I C -0.235 176.172 176.117 0.483 0.000 0.994 79 I CA -1.073 60.476 61.300 0.414 0.000 1.158 79 I CB 0.962 39.105 38.000 0.238 0.000 1.315 79 I HN 0.267 nan 8.210 nan 0.000 0.451 80 Y N 7.439 127.947 120.300 0.346 0.000 2.610 80 Y HA 0.308 4.859 4.550 0.001 0.000 0.332 80 Y C -0.594 175.300 175.900 -0.010 0.000 1.201 80 Y CA 0.109 58.213 58.100 0.006 0.000 1.465 80 Y CB 0.646 39.115 38.460 0.015 0.000 1.283 80 Y HN 0.264 nan 8.280 nan 0.000 0.563 81 V N 6.528 125.934 119.914 -0.847 0.000 2.483 81 V HA 0.231 4.352 4.120 0.001 0.000 0.297 81 V C -0.105 175.529 176.094 -0.767 0.000 1.027 81 V CA -0.962 61.013 62.300 -0.543 0.000 0.855 81 V CB 1.508 33.182 31.823 -0.248 0.000 0.995 81 V HN 0.884 nan 8.190 nan 0.000 0.424 82 S N 5.190 120.610 115.700 -0.467 0.000 2.593 82 S HA 0.291 4.762 4.470 0.001 0.000 0.269 82 S C -1.437 173.105 174.600 -0.096 0.000 1.334 82 S CA -0.905 57.157 58.200 -0.231 0.000 1.015 82 S CB 1.300 64.507 63.200 0.011 0.000 0.912 82 S HN 0.638 nan 8.310 nan 0.000 0.541 83 P HA -0.041 nan 4.420 nan 0.000 0.221 83 P C 1.326 178.634 177.300 0.012 0.000 1.150 83 P CA 0.875 63.981 63.100 0.010 0.000 0.800 83 P CB -0.077 31.651 31.700 0.046 0.000 0.787 84 S N -1.017 114.697 115.700 0.023 0.000 2.428 84 S HA -0.133 4.338 4.470 0.001 0.000 0.230 84 S C 1.975 176.595 174.600 0.034 0.000 1.014 84 S CA 0.695 58.906 58.200 0.018 0.000 0.957 84 S CB -1.027 62.185 63.200 0.020 0.000 0.784 84 S HN 0.194 nan 8.310 nan 0.000 0.499 85 Q N 0.852 120.697 119.800 0.075 0.000 2.083 85 Q HA 0.137 4.477 4.340 0.001 0.000 0.198 85 Q C 2.158 178.279 176.000 0.202 0.000 0.969 85 Q CA 1.345 57.268 55.803 0.200 0.000 0.838 85 Q CB -0.437 28.398 28.738 0.162 0.000 0.900 85 Q HN 0.549 nan 8.270 nan 0.000 0.436 86 I N 0.723 121.342 120.570 0.082 0.000 2.118 86 I HA -0.358 3.813 4.170 0.001 0.000 0.241 86 I C 2.724 178.869 176.117 0.046 0.000 1.070 86 I CA 1.410 62.743 61.300 0.055 0.000 1.327 86 I CB -0.325 37.672 38.000 -0.005 0.000 1.034 86 I HN 0.189 nan 8.210 nan 0.000 0.405 87 R N 1.123 121.629 120.500 0.010 0.000 2.073 87 R HA -0.223 4.118 4.340 0.001 0.000 0.234 87 R C 2.481 178.744 176.300 -0.061 0.000 1.134 87 R CA 1.810 57.898 56.100 -0.020 0.000 0.952 87 R CB -0.280 30.005 30.300 -0.025 0.000 0.850 87 R HN 0.231 nan 8.270 nan 0.000 0.433 88 R N -0.546 119.882 120.500 -0.121 0.000 2.080 88 R HA -0.130 4.211 4.340 0.001 0.000 0.236 88 R C 1.663 177.703 176.300 -0.433 0.000 1.137 88 R CA 2.074 57.976 56.100 -0.330 0.000 0.943 88 R CB -0.249 29.731 30.300 -0.533 0.000 0.846 88 R HN 0.243 nan 8.270 nan 0.000 0.431 89 F N 0.449 120.394 119.950 -0.008 0.000 2.765 89 F HA 0.189 4.716 4.527 0.001 0.000 0.302 89 F C 0.519 176.314 175.800 -0.008 0.000 1.111 89 F CA 0.014 58.010 58.000 -0.005 0.000 1.359 89 F CB -0.110 38.888 39.000 -0.003 0.000 1.097 89 F HN 0.127 nan 8.300 nan 0.000 0.577 90 N N 1.631 120.388 118.700 0.094 0.000 2.708 90 N HA -0.210 4.531 4.740 0.001 0.000 0.255 90 N C -0.840 174.712 175.510 0.069 0.000 1.046 90 N CA 0.229 53.311 53.050 0.053 0.000 0.715 90 N CB -1.323 37.181 38.487 0.029 0.000 0.895 90 N HN 0.266 nan 8.380 nan 0.000 0.545 91 L N 0.615 121.884 121.223 0.076 0.000 2.375 91 L HA 0.503 4.843 4.340 0.001 0.000 0.271 91 L C 1.218 178.099 176.870 0.018 0.000 1.107 91 L CA -0.424 54.446 54.840 0.051 0.000 0.806 91 L CB 1.052 43.140 42.059 0.049 0.000 1.146 91 L HN 0.163 nan 8.230 nan 0.000 0.447 92 R N 0.262 120.767 120.500 0.008 0.000 2.836 92 R HA 0.416 4.756 4.340 0.001 0.000 0.269 92 R C -0.927 175.368 176.300 -0.009 0.000 1.010 92 R CA -0.974 55.124 56.100 -0.004 0.000 0.930 92 R CB 1.920 32.220 30.300 -0.001 0.000 1.218 92 R HN 0.457 nan 8.270 nan 0.000 0.473 93 T N 0.799 115.344 114.554 -0.015 0.000 2.902 93 T HA 0.230 4.581 4.350 0.001 0.000 0.301 93 T C 1.131 175.827 174.700 -0.007 0.000 1.012 93 T CA 1.703 63.794 62.100 -0.015 0.000 1.151 93 T CB 0.626 69.482 68.868 -0.020 0.000 0.946 93 T HN 0.874 nan 8.240 nan 0.000 0.542 94 G N 3.533 112.332 108.800 -0.003 0.000 2.194 94 G HA2 -0.195 3.766 3.960 0.001 0.000 0.236 94 G HA3 -0.195 3.766 3.960 0.001 0.000 0.236 94 G C -0.116 174.785 174.900 0.002 0.000 0.987 94 G CA -0.355 44.745 45.100 0.001 0.000 0.635 94 G HN 0.680 nan 8.290 nan 0.000 0.520 95 D N 1.566 121.967 120.400 0.002 0.000 2.443 95 D HA 0.430 5.071 4.640 0.001 0.000 0.239 95 D C 0.616 176.918 176.300 0.003 0.000 1.136 95 D CA 0.808 54.809 54.000 0.002 0.000 0.879 95 D CB 0.889 41.691 40.800 0.003 0.000 1.195 95 D HN 0.122 nan 8.370 nan 0.000 0.443 96 T N 2.737 117.292 114.554 0.002 0.000 2.743 96 T HA 0.491 4.842 4.350 0.001 0.000 0.293 96 T C 0.496 175.194 174.700 -0.003 0.000 0.945 96 T CA -0.348 61.753 62.100 0.002 0.000 1.030 96 T CB 0.327 69.195 68.868 0.001 0.000 0.912 96 T HN 0.151 nan 8.240 nan 0.000 0.483 97 I N 2.948 123.518 120.570 -0.001 0.000 2.569 97 I HA 0.499 4.670 4.170 0.001 0.000 0.296 97 I C 0.162 176.281 176.117 0.003 0.000 1.028 97 I CA -0.580 60.714 61.300 -0.010 0.000 1.082 97 I CB 2.120 40.110 38.000 -0.018 0.000 1.264 97 I HN 0.668 nan 8.210 nan 0.000 0.429 98 S N 3.378 119.080 115.700 0.003 0.000 2.568 98 S HA 1.015 5.486 4.470 0.001 0.000 0.293 98 S C -0.515 174.123 174.600 0.064 0.000 1.089 98 S CA -0.593 57.631 58.200 0.040 0.000 0.945 98 S CB 2.416 65.632 63.200 0.027 0.000 1.077 98 S HN 1.060 nan 8.310 nan 0.000 0.485 99 G N 0.882 109.775 108.800 0.155 0.000 2.342 99 G HA2 0.427 4.388 3.960 0.001 0.000 0.297 99 G HA3 0.427 4.388 3.960 0.001 0.000 0.297 99 G C -1.972 173.022 174.900 0.156 0.000 1.313 99 G CA -1.058 44.136 45.100 0.157 0.000 0.830 99 G HN 0.761 nan 8.290 nan 0.000 0.506 100 K N -0.120 120.252 120.400 -0.047 0.000 2.237 100 K HA 0.597 4.917 4.320 0.001 0.000 0.270 100 K C 0.202 176.718 176.600 -0.140 0.000 1.015 100 K CA -0.169 55.908 56.287 -0.350 0.000 0.949 100 K CB 1.414 33.703 32.500 -0.351 0.000 0.976 100 K HN 0.584 nan 8.250 nan 0.000 0.472 101 I N -1.607 118.887 120.570 -0.127 0.000 3.002 101 I HA 0.599 4.769 4.170 0.001 0.000 0.310 101 I C -0.686 175.454 176.117 0.039 0.000 1.087 101 I CA -1.392 59.921 61.300 0.022 0.000 1.017 101 I CB 2.159 40.225 38.000 0.110 0.000 1.226 101 I HN 0.626 nan 8.210 nan 0.000 0.443 102 R N 1.424 121.977 120.500 0.089 0.000 2.867 102 R HA 0.772 5.113 4.340 0.001 0.000 0.268 102 R C -3.160 173.080 176.300 -0.101 0.000 1.014 102 R CA -1.933 54.174 56.100 0.012 0.000 0.946 102 R CB 1.236 31.509 30.300 -0.045 0.000 1.208 102 R HN 0.292 nan 8.270 nan 0.000 0.477 103 P HA 0.216 nan 4.420 nan 0.000 0.274 103 P C -2.483 174.480 177.300 -0.562 0.000 1.237 103 P CA -1.527 61.076 63.100 -0.829 0.000 0.793 103 P CB 0.031 31.409 31.700 -0.537 0.000 0.977 104 P HA 0.055 nan 4.420 nan 0.000 0.269 104 P C -0.567 176.579 177.300 -0.256 0.000 1.209 104 P CA 0.181 63.071 63.100 -0.351 0.000 0.776 104 P CB 0.369 31.864 31.700 -0.342 0.000 0.876 105 K N 0.699 120.991 120.400 -0.180 0.000 2.393 105 K HA 0.400 4.721 4.320 0.001 0.000 0.241 105 K C 0.015 176.544 176.600 -0.120 0.000 1.055 105 K CA -0.950 55.254 56.287 -0.138 0.000 0.951 105 K CB 0.193 32.628 32.500 -0.109 0.000 1.285 105 K HN 0.240 nan 8.250 nan 0.000 0.500 106 E N 0.059 120.203 120.200 -0.093 0.000 2.652 106 E HA 0.042 4.393 4.350 0.001 0.000 0.255 106 E C 0.457 177.009 176.600 -0.080 0.000 0.952 106 E CA 1.462 57.815 56.400 -0.079 0.000 0.947 106 E CB -0.143 29.520 29.700 -0.061 0.000 0.912 106 E HN 0.836 nan 8.360 nan 0.000 0.489 107 G N 3.611 112.363 108.800 -0.079 0.000 2.234 107 G HA2 -0.271 3.690 3.960 0.001 0.000 0.235 107 G HA3 -0.271 3.690 3.960 0.001 0.000 0.235 107 G C 0.172 175.015 174.900 -0.095 0.000 0.997 107 G CA 0.034 45.089 45.100 -0.077 0.000 0.623 107 G HN 0.532 nan 8.290 nan 0.000 0.514 108 E N -0.599 119.531 120.200 -0.117 0.000 2.227 108 E HA 0.695 5.046 4.350 0.001 0.000 0.268 108 E C 0.920 177.432 176.600 -0.147 0.000 0.990 108 E CA -0.875 55.443 56.400 -0.137 0.000 0.856 108 E CB 1.030 30.633 29.700 -0.162 0.000 1.159 108 E HN 0.262 nan 8.360 nan 0.000 0.401 109 R N 0.836 121.254 120.500 -0.136 0.000 2.404 109 R HA 0.181 4.522 4.340 0.001 0.000 0.237 109 R C -0.396 175.568 176.300 -0.560 0.000 0.907 109 R CA 0.058 55.972 56.100 -0.309 0.000 1.063 109 R CB 0.606 30.728 30.300 -0.297 0.000 1.134 109 R HN 0.427 nan 8.270 nan 0.000 0.529 110 Y N -0.925 119.358 120.300 -0.029 0.000 2.536 110 Y HA 0.327 4.878 4.550 0.001 0.000 0.347 110 Y C -0.012 175.885 175.900 -0.005 0.000 1.000 110 Y CA -1.577 56.575 58.100 0.086 0.000 1.051 110 Y CB 0.946 39.583 38.460 0.295 0.000 1.259 110 Y HN -0.243 nan 8.280 nan 0.000 0.468 111 F N 1.673 121.676 119.950 0.088 0.000 2.595 111 F HA 0.339 4.867 4.527 0.001 0.000 0.359 111 F C 0.571 176.483 175.800 0.186 0.000 1.147 111 F CA 0.421 58.449 58.000 0.047 0.000 1.341 111 F CB 0.304 39.300 39.000 -0.006 0.000 1.104 111 F HN 0.454 nan 8.300 nan 0.000 0.603 112 A N 3.837 126.824 122.820 0.278 0.000 2.371 112 A HA 0.627 4.947 4.320 0.001 0.000 0.311 112 A C -1.335 176.363 177.584 0.190 0.000 1.068 112 A CA -0.858 51.347 52.037 0.280 0.000 0.744 112 A CB 1.164 20.296 19.000 0.220 0.000 1.239 112 A HN 0.675 nan 8.150 nan 0.000 0.435 113 L N 2.464 123.777 121.223 0.149 0.000 2.455 113 L HA 0.195 4.536 4.340 0.001 0.000 0.272 113 L C 0.642 177.544 176.870 0.052 0.000 1.174 113 L CA 0.393 55.277 54.840 0.072 0.000 0.869 113 L CB 0.258 42.332 42.059 0.025 0.000 1.130 113 L HN 0.825 nan 8.230 nan 0.000 0.474 114 L N 3.429 124.663 121.223 0.019 0.000 2.265 114 L HA 0.216 4.557 4.340 0.001 0.000 0.195 114 L C 0.304 177.176 176.870 0.003 0.000 1.083 114 L CA 0.373 55.218 54.840 0.009 0.000 0.798 114 L CB 0.126 42.170 42.059 -0.025 0.000 0.989 114 L HN 0.631 nan 8.230 nan 0.000 0.472 115 K N 0.084 120.466 120.400 -0.030 0.000 2.482 115 K HA 0.417 4.737 4.320 0.001 0.000 0.251 115 K C -0.692 175.841 176.600 -0.111 0.000 0.936 115 K CA -0.555 55.702 56.287 -0.050 0.000 0.791 115 K CB 2.612 35.102 32.500 -0.016 0.000 1.213 115 K HN -0.099 nan 8.250 nan 0.000 0.428 116 V N -0.521 119.225 119.914 -0.281 0.000 3.336 116 V HA 0.394 4.514 4.120 0.001 0.000 0.304 116 V C 0.704 176.670 176.094 -0.213 0.000 1.073 116 V CA -0.480 61.634 62.300 -0.310 0.000 1.074 116 V CB 0.714 32.180 31.823 -0.595 0.000 1.161 116 V HN 1.091 nan 8.190 nan 0.000 0.460 117 N N -0.783 117.831 118.700 -0.144 0.000 3.049 117 N HA -0.154 4.587 4.740 0.001 0.000 0.243 117 N C -0.250 175.257 175.510 -0.004 0.000 1.053 117 N CA 1.245 54.248 53.050 -0.077 0.000 0.869 117 N CB -1.176 37.269 38.487 -0.070 0.000 1.114 117 N HN 1.054 nan 8.380 nan 0.000 0.547 118 E N 0.000 120.222 120.200 0.037 0.000 2.725 118 E HA 0.000 4.351 4.350 0.001 0.000 0.291 118 E CA 0.000 56.441 56.400 0.068 0.000 0.976 118 E CB 0.000 29.869 29.700 0.281 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440