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 1gd0_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 2 M N 0.073 119.729 119.600 0.095 0.000 2.386 2 M HA 0.789 5.269 4.480 -0.001 0.000 0.293 2 M C -1.713 174.715 176.300 0.213 0.000 1.120 2 M CA -0.619 54.750 55.300 0.116 0.000 0.909 2 M CB 2.772 35.400 32.600 0.046 0.000 1.661 2 M HN 0.235 nan 8.290 nan 0.000 0.452 3 F N 4.913 124.885 119.950 0.038 0.000 2.507 3 F HA 0.790 5.316 4.527 -0.001 0.000 0.325 3 F C -1.747 174.081 175.800 0.048 0.000 1.116 3 F CA -1.159 56.860 58.000 0.032 0.000 0.930 3 F CB 1.327 40.314 39.000 -0.022 0.000 1.146 3 F HN 0.568 nan 8.300 nan 0.000 0.447 4 I N 7.345 127.468 120.570 -0.745 0.000 2.509 4 I HA 0.478 4.648 4.170 -0.001 0.000 0.293 4 I C -1.114 174.495 176.117 -0.846 0.000 1.020 4 I CA -1.023 59.933 61.300 -0.572 0.000 1.088 4 I CB 1.309 39.146 38.000 -0.273 0.000 1.267 4 I HN 0.438 nan 8.210 nan 0.000 0.430 5 V N 7.062 126.652 119.914 -0.539 0.000 2.483 5 V HA 0.516 4.636 4.120 -0.001 0.000 0.297 5 V C -0.830 175.164 176.094 -0.167 0.000 1.027 5 V CA -0.395 61.724 62.300 -0.302 0.000 0.855 5 V CB 1.840 33.642 31.823 -0.034 0.000 0.995 5 V HN 0.766 nan 8.190 nan 0.000 0.424 6 N N 4.063 122.691 118.700 -0.119 0.000 2.400 6 N HA 0.540 5.280 4.740 -0.001 0.000 0.288 6 N C -0.812 174.686 175.510 -0.020 0.000 1.024 6 N CA -0.167 52.834 53.050 -0.082 0.000 0.894 6 N CB 2.102 40.546 38.487 -0.072 0.000 1.173 6 N HN 0.791 nan 8.380 nan 0.000 0.487 7 T N 0.039 114.587 114.554 -0.010 0.000 2.868 7 T HA 0.189 4.539 4.350 -0.001 0.000 0.306 7 T C 0.328 175.028 174.700 0.000 0.000 1.224 7 T CA -0.699 61.404 62.100 0.005 0.000 1.012 7 T CB 0.788 69.662 68.868 0.010 0.000 1.221 7 T HN 0.568 nan 8.240 nan 0.000 0.499 8 N N 1.890 120.591 118.700 0.002 0.000 2.398 8 N HA 0.058 4.798 4.740 -0.001 0.000 0.188 8 N C 0.488 175.992 175.510 -0.010 0.000 1.122 8 N CA 0.013 53.062 53.050 -0.000 0.000 0.866 8 N CB -0.372 38.118 38.487 0.005 0.000 0.970 8 N HN 0.314 nan 8.380 nan 0.000 0.462 9 V N 2.633 122.536 119.914 -0.019 0.000 2.763 9 V HA 0.115 4.235 4.120 -0.001 0.000 0.306 9 V C -1.916 174.162 176.094 -0.026 0.000 1.059 9 V CA -1.001 61.281 62.300 -0.031 0.000 1.138 9 V CB 0.582 32.374 31.823 -0.051 0.000 0.940 9 V HN 0.174 nan 8.190 nan 0.000 0.489 10 P HA 0.155 nan 4.420 nan 0.000 0.272 10 P C 0.603 177.890 177.300 -0.021 0.000 1.223 10 P CA -0.275 62.814 63.100 -0.018 0.000 0.784 10 P CB 0.565 32.255 31.700 -0.017 0.000 0.923 11 R N 2.556 123.052 120.500 -0.008 0.000 2.105 11 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 11 R C 1.892 178.184 176.300 -0.012 0.000 1.135 11 R CA 1.939 58.038 56.100 -0.002 0.000 0.967 11 R CB -0.862 29.446 30.300 0.012 0.000 0.861 11 R HN 0.560 nan 8.270 nan 0.000 0.442 12 A N -0.290 122.522 122.820 -0.013 0.000 2.076 12 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 12 A C 1.966 179.531 177.584 -0.031 0.000 1.160 12 A CA 1.716 53.743 52.037 -0.016 0.000 0.653 12 A CB -0.203 18.789 19.000 -0.012 0.000 0.801 12 A HN 0.355 nan 8.150 nan 0.000 0.455 13 S N -0.783 114.889 115.700 -0.047 0.000 2.562 13 S HA 0.129 4.599 4.470 -0.001 0.000 0.221 13 S C 0.464 174.993 174.600 -0.118 0.000 0.975 13 S CA -0.023 58.134 58.200 -0.072 0.000 0.918 13 S CB -0.093 63.064 63.200 -0.073 0.000 0.772 13 S HN 0.247 nan 8.310 nan 0.000 0.531 14 V N 5.326 125.173 119.914 -0.112 0.000 2.427 14 V HA 0.222 4.342 4.120 -0.001 0.000 0.268 14 V C -1.844 174.189 176.094 -0.101 0.000 1.046 14 V CA -1.818 60.377 62.300 -0.175 0.000 0.970 14 V CB 0.374 32.148 31.823 -0.081 0.000 1.001 14 V HN 0.221 nan 8.190 nan 0.000 0.476 15 P HA 0.245 nan 4.420 nan 0.000 0.277 15 P C -0.633 176.698 177.300 0.051 0.000 1.240 15 P CA -0.605 62.477 63.100 -0.030 0.000 0.798 15 P CB 0.794 32.471 31.700 -0.038 0.000 0.979 16 D N 0.597 121.026 120.400 0.048 0.000 2.488 16 D HA 0.260 4.900 4.640 -0.001 0.000 0.238 16 D C 1.615 177.971 176.300 0.094 0.000 1.138 16 D CA 1.756 55.797 54.000 0.067 0.000 0.873 16 D CB 0.024 40.851 40.800 0.044 0.000 1.183 16 D HN 0.725 nan 8.370 nan 0.000 0.458 17 G N 1.599 110.465 108.800 0.110 0.000 2.213 17 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.236 17 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.236 17 G C 0.944 175.943 174.900 0.166 0.000 0.991 17 G CA 0.188 45.354 45.100 0.110 0.000 0.629 17 G HN 0.455 nan 8.290 nan 0.000 0.517 18 F N 1.389 121.356 119.950 0.028 0.000 2.069 18 F HA 0.110 4.636 4.527 -0.001 0.000 0.298 18 F C 2.622 178.451 175.800 0.048 0.000 1.113 18 F CA 2.204 60.227 58.000 0.037 0.000 1.214 18 F CB -0.530 38.497 39.000 0.044 0.000 0.978 18 F HN 0.203 nan 8.300 nan 0.000 0.474 19 L N -0.884 120.361 121.223 0.037 0.000 2.079 19 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 19 L C 2.456 179.279 176.870 -0.078 0.000 1.081 19 L CA 1.564 56.362 54.840 -0.068 0.000 0.752 19 L CB -0.839 41.239 42.059 0.031 0.000 0.896 19 L HN 0.113 nan 8.230 nan 0.000 0.433 20 S N -0.786 114.900 115.700 -0.024 0.000 2.387 20 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 20 S C 1.833 176.405 174.600 -0.046 0.000 1.026 20 S CA 1.136 59.322 58.200 -0.022 0.000 0.972 20 S CB -0.075 63.129 63.200 0.007 0.000 0.814 20 S HN 0.425 nan 8.310 nan 0.000 0.477 21 E N 1.203 121.374 120.200 -0.049 0.000 2.077 21 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 21 E C 1.947 178.467 176.600 -0.134 0.000 0.989 21 E CA 0.858 57.224 56.400 -0.057 0.000 0.800 21 E CB -0.161 29.540 29.700 0.002 0.000 0.746 21 E HN 0.405 nan 8.360 nan 0.000 0.452 22 L N 0.394 121.467 121.223 -0.251 0.000 2.046 22 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 22 L C 2.675 179.436 176.870 -0.182 0.000 1.077 22 L CA 1.650 56.315 54.840 -0.292 0.000 0.747 22 L CB -0.613 41.213 42.059 -0.388 0.000 0.896 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 T N -0.887 113.595 114.554 -0.119 0.000 2.652 23 T HA -0.252 4.098 4.350 -0.001 0.000 0.267 23 T C 1.892 176.552 174.700 -0.067 0.000 1.039 23 T CA 1.480 63.537 62.100 -0.071 0.000 1.153 23 T CB -0.214 68.628 68.868 -0.043 0.000 0.863 23 T HN 0.392 nan 8.240 nan 0.000 0.428 24 Q N 0.270 120.034 119.800 -0.060 0.000 2.079 24 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 24 Q C 2.674 178.643 176.000 -0.052 0.000 0.974 24 Q CA 0.880 56.657 55.803 -0.044 0.000 0.840 24 Q CB -0.078 28.642 28.738 -0.031 0.000 0.898 24 Q HN 0.404 nan 8.270 nan 0.000 0.430 25 Q N 0.330 120.087 119.800 -0.072 0.000 2.172 25 Q HA -0.028 4.312 4.340 -0.001 0.000 0.200 25 Q C 2.085 178.032 176.000 -0.089 0.000 0.964 25 Q CA 0.899 56.660 55.803 -0.070 0.000 0.855 25 Q CB 0.018 28.710 28.738 -0.078 0.000 0.918 25 Q HN 0.417 nan 8.270 nan 0.000 0.444 26 L N -0.069 121.075 121.223 -0.132 0.000 2.179 26 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 26 L C 2.325 179.132 176.870 -0.105 0.000 1.096 26 L CA 0.752 55.493 54.840 -0.164 0.000 0.779 26 L CB -0.460 41.477 42.059 -0.205 0.000 0.922 26 L HN 0.091 nan 8.230 nan 0.000 0.443 27 A N -0.242 122.537 122.820 -0.069 0.000 1.877 27 A HA -0.291 4.029 4.320 -0.001 0.000 0.216 27 A C 2.188 179.757 177.584 -0.025 0.000 1.186 27 A CA 1.912 53.925 52.037 -0.040 0.000 0.620 27 A CB -0.510 18.476 19.000 -0.025 0.000 0.822 27 A HN 0.388 nan 8.150 nan 0.000 0.443 28 Q N -0.207 119.580 119.800 -0.021 0.000 2.050 28 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 28 Q C 2.053 178.064 176.000 0.019 0.000 0.980 28 Q CA 2.326 58.127 55.803 -0.003 0.000 0.840 28 Q CB -0.547 28.189 28.738 -0.005 0.000 0.898 28 Q HN 0.554 nan 8.270 nan 0.000 0.424 29 A N -0.589 122.248 122.820 0.028 0.000 1.930 29 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 29 A C 2.222 179.925 177.584 0.199 0.000 1.175 29 A CA 1.952 54.063 52.037 0.124 0.000 0.627 29 A CB -0.978 18.126 19.000 0.173 0.000 0.815 29 A HN 0.619 nan 8.150 nan 0.000 0.443 30 T N -4.655 109.935 114.554 0.061 0.000 3.067 30 T HA 0.376 4.725 4.350 -0.001 0.000 0.257 30 T C 1.484 176.206 174.700 0.037 0.000 1.105 30 T CA 1.141 63.276 62.100 0.058 0.000 1.104 30 T CB 0.017 68.832 68.868 -0.088 0.000 0.925 30 T HN 1.684 nan 8.240 nan 0.000 0.498 31 G N 1.571 110.381 108.800 0.017 0.000 2.162 31 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.260 31 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.260 31 G C 0.022 174.910 174.900 -0.021 0.000 0.976 31 G CA 0.168 45.269 45.100 0.001 0.000 0.655 31 G HN 0.609 nan 8.290 nan 0.000 0.533 32 K N 0.490 120.870 120.400 -0.033 0.000 2.095 32 K HA 0.543 4.863 4.320 -0.001 0.000 0.252 32 K C -2.515 174.083 176.600 -0.003 0.000 0.977 32 K CA -2.244 54.014 56.287 -0.049 0.000 0.900 32 K CB 0.854 33.301 32.500 -0.088 0.000 1.060 32 K HN 0.031 nan 8.250 nan 0.000 0.449 33 P HA 0.085 nan 4.420 nan 0.000 0.271 33 P C -1.849 175.495 177.300 0.075 0.000 1.216 33 P CA -1.162 61.990 63.100 0.086 0.000 0.776 33 P CB 0.159 31.970 31.700 0.184 0.000 0.881 34 P HA -0.213 nan 4.420 nan 0.000 0.219 34 P C 1.267 178.554 177.300 -0.021 0.000 1.146 34 P CA 1.491 64.591 63.100 -0.000 0.000 0.808 34 P CB -0.180 31.514 31.700 -0.011 0.000 0.779 35 Q N -0.991 118.775 119.800 -0.057 0.000 2.364 35 Q HA -0.159 4.181 4.340 -0.001 0.000 0.207 35 Q C 0.907 176.726 176.000 -0.301 0.000 0.970 35 Q CA 1.386 57.082 55.803 -0.178 0.000 0.888 35 Q CB -0.993 27.593 28.738 -0.253 0.000 0.951 35 Q HN 0.331 nan 8.270 nan 0.000 0.469 36 Y N 0.386 120.637 120.300 -0.081 0.000 2.458 36 Y HA 0.296 4.845 4.550 -0.001 0.000 0.256 36 Y C 0.634 176.467 175.900 -0.112 0.000 1.159 36 Y CA -0.553 57.463 58.100 -0.141 0.000 1.261 36 Y CB 0.798 39.120 38.460 -0.229 0.000 1.119 36 Y HN 0.005 nan 8.280 nan 0.000 0.524 37 I N 1.201 121.793 120.570 0.036 0.000 2.342 37 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 37 I C 0.300 176.430 176.117 0.022 0.000 1.010 37 I CA -0.583 60.727 61.300 0.018 0.000 1.308 37 I CB 0.566 38.563 38.000 -0.005 0.000 1.400 37 I HN -0.031 nan 8.210 nan 0.000 0.488 38 A N 6.962 129.807 122.820 0.042 0.000 2.337 38 A HA 0.812 5.131 4.320 -0.001 0.000 0.329 38 A C -0.687 176.946 177.584 0.082 0.000 1.146 38 A CA -0.474 51.593 52.037 0.050 0.000 0.800 38 A CB 1.594 20.623 19.000 0.050 0.000 1.220 38 A HN 0.447 nan 8.150 nan 0.000 0.472 39 V N 2.195 122.158 119.914 0.083 0.000 2.789 39 V HA 0.491 4.611 4.120 -0.001 0.000 0.311 39 V C -0.667 175.515 176.094 0.148 0.000 1.073 39 V CA -0.465 61.913 62.300 0.129 0.000 0.921 39 V CB 2.005 33.890 31.823 0.103 0.000 1.009 39 V HN 1.025 nan 8.190 nan 0.000 0.426 40 H N 2.493 121.567 119.070 0.007 0.000 2.934 40 H HA 0.720 5.276 4.556 -0.001 0.000 0.340 40 H C -1.980 173.343 175.328 -0.008 0.000 1.008 40 H CA -0.553 55.491 56.048 -0.006 0.000 1.317 40 H CB 2.064 31.807 29.762 -0.032 0.000 1.670 40 H HN 0.462 nan 8.280 nan 0.000 0.516 41 V N 6.286 126.323 119.914 0.205 0.000 2.417 41 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 41 V C -0.332 175.788 176.094 0.044 0.000 1.024 41 V CA -0.711 61.652 62.300 0.105 0.000 0.861 41 V CB 1.559 33.530 31.823 0.247 0.000 0.985 41 V HN 0.542 nan 8.190 nan 0.000 0.436 42 V N 7.461 127.330 119.914 -0.076 0.000 2.289 42 V HA 0.383 4.503 4.120 -0.001 0.000 0.272 42 V C -2.124 173.960 176.094 -0.018 0.000 1.026 42 V CA -1.354 60.905 62.300 -0.068 0.000 0.807 42 V CB 1.258 32.969 31.823 -0.186 0.000 1.044 42 V HN 0.710 nan 8.190 nan 0.000 0.443 43 P HA 0.373 nan 4.420 nan 0.000 0.284 43 P C -0.180 177.123 177.300 0.006 0.000 1.292 43 P CA -0.109 62.996 63.100 0.009 0.000 0.800 43 P CB 0.818 32.526 31.700 0.014 0.000 1.188 44 D N -2.725 117.675 120.400 0.001 0.000 2.911 44 D HA -0.119 4.520 4.640 -0.001 0.000 0.227 44 D C -0.063 176.240 176.300 0.004 0.000 1.164 44 D CA 1.062 55.063 54.000 0.002 0.000 0.782 44 D CB -0.721 40.083 40.800 0.006 0.000 1.094 44 D HN 0.396 nan 8.370 nan 0.000 0.425 45 Q N 0.000 119.802 119.800 0.002 0.000 2.306 45 Q HA 0.374 4.713 4.340 -0.001 0.000 0.241 45 Q C 0.405 176.410 176.000 0.008 0.000 0.948 45 Q CA -0.601 55.205 55.803 0.004 0.000 0.886 45 Q CB 1.142 29.880 28.738 -0.000 0.000 1.227 45 Q HN 0.240 nan 8.270 nan 0.000 0.457 46 L N 3.948 125.177 121.223 0.009 0.000 2.282 46 L HA 0.316 4.656 4.340 -0.001 0.000 0.287 46 L C -0.732 176.148 176.870 0.016 0.000 1.075 46 L CA 0.573 55.420 54.840 0.012 0.000 0.839 46 L CB -0.414 41.651 42.059 0.010 0.000 1.219 46 L HN 0.568 nan 8.230 nan 0.000 0.434 47 M N 3.716 123.330 119.600 0.022 0.000 2.622 47 M HA 0.936 5.416 4.480 -0.001 0.000 0.276 47 M C -1.092 175.234 176.300 0.044 0.000 1.265 47 M CA -0.876 54.444 55.300 0.034 0.000 0.850 47 M CB 1.928 34.554 32.600 0.044 0.000 1.720 47 M HN 0.393 nan 8.290 nan 0.000 0.465 48 A N 1.076 123.931 122.820 0.057 0.000 2.539 48 A HA 0.910 5.230 4.320 -0.001 0.000 0.296 48 A C -2.275 175.380 177.584 0.119 0.000 1.073 48 A CA -0.519 51.563 52.037 0.075 0.000 0.700 48 A CB 1.981 21.007 19.000 0.043 0.000 1.296 48 A HN 0.783 nan 8.150 nan 0.000 0.405 49 F N 1.313 121.245 119.950 -0.030 0.000 2.539 49 F HA 0.551 5.077 4.527 -0.001 0.000 0.328 49 F C 0.962 176.737 175.800 -0.040 0.000 1.148 49 F CA 0.342 58.310 58.000 -0.054 0.000 0.940 49 F CB 1.820 40.753 39.000 -0.112 0.000 1.194 49 F HN 1.567 nan 8.300 nan 0.000 0.438 50 G N 3.108 111.933 108.800 0.041 0.000 2.168 50 G HA2 0.025 3.984 3.960 -0.001 0.000 0.257 50 G HA3 0.025 3.984 3.960 -0.001 0.000 0.257 50 G C 1.127 176.065 174.900 0.063 0.000 0.997 50 G CA 0.682 45.832 45.100 0.083 0.000 0.708 50 G HN 2.224 nan 8.290 nan 0.000 0.520 51 G N -1.904 106.922 108.800 0.044 0.000 2.176 51 G HA2 0.068 4.028 3.960 -0.001 0.000 0.253 51 G HA3 0.068 4.028 3.960 -0.001 0.000 0.253 51 G C 0.521 175.447 174.900 0.043 0.000 0.979 51 G CA 1.471 46.592 45.100 0.034 0.000 0.641 51 G HN 2.289 nan 8.290 nan 0.000 0.530 52 S N -0.314 115.425 115.700 0.065 0.000 2.537 52 S HA 0.683 5.152 4.470 -0.001 0.000 0.301 52 S C 1.210 175.841 174.600 0.052 0.000 1.092 52 S CA 0.735 58.965 58.200 0.051 0.000 1.048 52 S CB 1.668 64.897 63.200 0.048 0.000 1.053 52 S HN 1.262 nan 8.310 nan 0.000 0.501 53 S N 2.141 117.859 115.700 0.030 0.000 2.614 53 S HA 0.281 4.751 4.470 -0.001 0.000 0.230 53 S C 0.155 174.760 174.600 0.009 0.000 0.952 53 S CA -0.532 57.682 58.200 0.023 0.000 0.949 53 S CB -0.432 62.777 63.200 0.015 0.000 0.786 53 S HN 0.794 nan 8.310 nan 0.000 0.478 54 E N 2.633 122.834 120.200 0.001 0.000 2.422 54 E HA 0.189 4.538 4.350 -0.001 0.000 0.260 54 E C -2.534 174.047 176.600 -0.032 0.000 1.108 54 E CA -1.874 54.514 56.400 -0.020 0.000 0.943 54 E CB -0.047 29.633 29.700 -0.033 0.000 0.961 54 E HN 0.177 nan 8.360 nan 0.000 0.443 55 P HA -0.114 nan 4.420 nan 0.000 0.263 55 P C -0.778 176.472 177.300 -0.083 0.000 1.175 55 P CA 0.281 63.350 63.100 -0.052 0.000 0.761 55 P CB 0.198 31.864 31.700 -0.057 0.000 0.794 56 C N 1.071 120.334 119.300 -0.063 0.000 3.332 56 C HA 0.952 5.411 4.460 -0.001 0.000 0.329 56 C C -1.198 173.777 174.990 -0.024 0.000 1.434 56 C CA -0.968 57.993 59.018 -0.096 0.000 1.314 56 C CB 1.205 28.915 27.740 -0.050 0.000 1.664 56 C HN 0.670 nan 8.230 nan 0.000 0.457 57 A N 0.693 123.510 122.820 -0.005 0.000 2.547 57 A HA 0.826 5.146 4.320 -0.001 0.000 0.297 57 A C -1.610 176.034 177.584 0.101 0.000 1.056 57 A CA -0.453 51.612 52.037 0.046 0.000 0.688 57 A CB 1.038 20.070 19.000 0.054 0.000 1.282 57 A HN 1.112 nan 8.150 nan 0.000 0.400 58 L N 1.499 122.775 121.223 0.089 0.000 2.349 58 L HA 0.604 4.944 4.340 -0.001 0.000 0.278 58 L C -0.749 176.135 176.870 0.023 0.000 0.996 58 L CA -0.510 54.398 54.840 0.114 0.000 0.825 58 L CB 1.552 43.679 42.059 0.113 0.000 1.243 58 L HN 0.821 nan 8.230 nan 0.000 0.412 59 C N 0.864 120.174 119.300 0.017 0.000 3.108 59 C HA 0.898 5.358 4.460 -0.001 0.000 0.321 59 C C 0.001 174.928 174.990 -0.106 0.000 1.357 59 C CA -0.799 58.146 59.018 -0.122 0.000 1.562 59 C CB 2.076 29.765 27.740 -0.086 0.000 2.003 59 C HN 0.854 nan 8.230 nan 0.000 0.460 60 S N 0.252 115.837 115.700 -0.190 0.000 2.541 60 S HA 0.789 5.258 4.470 -0.001 0.000 0.271 60 S C -1.591 173.027 174.600 0.030 0.000 1.133 60 S CA -0.550 57.628 58.200 -0.036 0.000 0.876 60 S CB 1.524 64.810 63.200 0.144 0.000 1.105 60 S HN 0.891 nan 8.310 nan 0.000 0.470 61 L N 2.145 123.420 121.223 0.086 0.000 2.406 61 L HA 0.684 5.024 4.340 -0.001 0.000 0.272 61 L C -1.729 175.264 176.870 0.204 0.000 0.980 61 L CA -0.140 54.849 54.840 0.249 0.000 0.831 61 L CB 1.395 43.633 42.059 0.299 0.000 1.253 61 L HN 0.968 nan 8.230 nan 0.000 0.406 62 H N 2.552 121.721 119.070 0.165 0.000 2.466 62 H HA 0.813 5.369 4.556 -0.001 0.000 0.338 62 H C -0.791 174.581 175.328 0.074 0.000 1.091 62 H CA -0.247 55.879 56.048 0.129 0.000 1.207 62 H CB 1.898 31.655 29.762 -0.008 0.000 1.466 62 H HN 0.596 nan 8.280 nan 0.000 0.493 63 S N 2.570 118.375 115.700 0.175 0.000 2.537 63 S HA 0.418 4.887 4.470 -0.001 0.000 0.270 63 S C -0.987 173.632 174.600 0.032 0.000 1.142 63 S CA -0.792 57.442 58.200 0.057 0.000 0.870 63 S CB 0.742 63.962 63.200 0.033 0.000 1.112 63 S HN 0.559 nan 8.310 nan 0.000 0.466 64 I N 4.492 125.026 120.570 -0.060 0.000 2.329 64 I HA 0.480 4.649 4.170 -0.001 0.000 0.295 64 I C 1.100 177.187 176.117 -0.050 0.000 1.109 64 I CA 0.680 61.943 61.300 -0.061 0.000 1.297 64 I CB -0.259 37.646 38.000 -0.157 0.000 1.433 64 I HN 1.027 nan 8.210 nan 0.000 0.509 65 G N 5.657 114.457 108.800 -0.000 0.000 2.782 65 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.228 65 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.228 65 G C 0.219 175.135 174.900 0.027 0.000 1.372 65 G CA -0.684 44.419 45.100 0.004 0.000 0.862 65 G HN 0.595 nan 8.290 nan 0.000 0.547 66 K N -2.129 118.290 120.400 0.032 0.000 3.160 66 K HA -0.166 4.153 4.320 -0.001 0.000 0.280 66 K C 0.325 177.014 176.600 0.148 0.000 1.154 66 K CA 1.655 57.989 56.287 0.078 0.000 0.822 66 K CB -1.656 30.903 32.500 0.098 0.000 1.239 66 K HN 0.950 nan 8.250 nan 0.000 0.489 67 I N 0.256 120.876 120.570 0.084 0.000 2.436 67 I HA 0.656 4.825 4.170 -0.001 0.000 0.289 67 I C 0.913 177.018 176.117 -0.021 0.000 1.010 67 I CA -0.150 61.194 61.300 0.073 0.000 1.098 67 I CB 1.723 39.785 38.000 0.105 0.000 1.266 67 I HN 0.271 nan 8.210 nan 0.000 0.434 68 G N 3.121 111.859 108.800 -0.104 0.000 2.441 68 G HA2 0.428 4.387 3.960 -0.001 0.000 0.294 68 G HA3 0.428 4.387 3.960 -0.001 0.000 0.294 68 G C 0.414 175.214 174.900 -0.168 0.000 1.393 68 G CA -0.054 44.979 45.100 -0.111 0.000 0.796 68 G HN 0.668 nan 8.290 nan 0.000 0.494 69 G N 0.228 108.953 108.800 -0.126 0.000 2.628 69 G HA2 0.102 4.062 3.960 -0.001 0.000 0.217 69 G HA3 0.102 4.062 3.960 -0.001 0.000 0.217 69 G C 2.080 176.878 174.900 -0.169 0.000 1.240 69 G CA 2.855 47.878 45.100 -0.128 0.000 0.792 69 G HN 1.664 nan 8.290 nan 0.000 0.593 70 A N -0.068 122.656 122.820 -0.161 0.000 1.902 70 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 70 A C 2.384 179.796 177.584 -0.287 0.000 1.181 70 A CA 2.031 53.960 52.037 -0.179 0.000 0.623 70 A CB -0.460 18.457 19.000 -0.138 0.000 0.818 70 A HN 0.514 nan 8.150 nan 0.000 0.443 71 Q N -0.329 119.254 119.800 -0.363 0.000 2.084 71 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 71 Q C 1.733 177.130 176.000 -1.004 0.000 0.978 71 Q CA 1.508 56.914 55.803 -0.661 0.000 0.844 71 Q CB -0.221 28.183 28.738 -0.557 0.000 0.898 71 Q HN 0.627 nan 8.270 nan 0.000 0.426 72 N N 0.420 118.703 118.700 -0.695 0.000 2.244 72 N HA -0.084 4.655 4.740 -0.001 0.000 0.183 72 N C 1.476 176.722 175.510 -0.441 0.000 1.016 72 N CA 0.921 53.504 53.050 -0.778 0.000 0.866 72 N CB -0.102 37.906 38.487 -0.799 0.000 0.980 72 N HN 0.194 nan 8.380 nan 0.000 0.430 73 R N 0.046 120.369 120.500 -0.294 0.000 2.092 73 R HA 0.019 4.359 4.340 -0.001 0.000 0.231 73 R C 2.218 178.443 176.300 -0.124 0.000 1.119 73 R CA 1.028 57.045 56.100 -0.139 0.000 0.970 73 R CB -0.330 29.905 30.300 -0.107 0.000 0.864 73 R HN 0.129 nan 8.270 nan 0.000 0.440 74 S N -0.110 115.450 115.700 -0.233 0.000 2.368 74 S HA -0.140 4.330 4.470 -0.001 0.000 0.224 74 S C 1.710 176.283 174.600 -0.045 0.000 1.029 74 S CA 1.071 59.168 58.200 -0.171 0.000 0.988 74 S CB -0.153 62.893 63.200 -0.257 0.000 0.838 74 S HN 0.280 nan 8.310 nan 0.000 0.462 75 Y N 2.006 122.274 120.300 -0.053 0.000 2.181 75 Y HA 0.021 4.571 4.550 -0.001 0.000 0.288 75 Y C 3.022 178.979 175.900 0.095 0.000 1.146 75 Y CA 0.793 58.901 58.100 0.013 0.000 1.164 75 Y CB -1.247 37.246 38.460 0.056 0.000 0.982 75 Y HN 0.230 nan 8.280 nan 0.000 0.515 76 S N -0.192 115.677 115.700 0.282 0.000 2.383 76 S HA -0.185 4.285 4.470 -0.001 0.000 0.227 76 S C 2.045 176.731 174.600 0.143 0.000 1.026 76 S CA 1.352 59.707 58.200 0.258 0.000 0.981 76 S CB -0.190 63.158 63.200 0.246 0.000 0.818 76 S HN 0.428 nan 8.310 nan 0.000 0.472 77 K N 0.884 121.338 120.400 0.090 0.000 2.057 77 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 77 K C 2.184 178.818 176.600 0.056 0.000 1.050 77 K CA 1.017 57.337 56.287 0.056 0.000 0.935 77 K CB -0.261 32.255 32.500 0.026 0.000 0.715 77 K HN 0.248 nan 8.250 nan 0.000 0.439 78 L N 1.495 122.756 121.223 0.063 0.000 1.994 78 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 78 L C 1.962 178.848 176.870 0.027 0.000 1.071 78 L CA 1.620 56.485 54.840 0.042 0.000 0.745 78 L CB -0.383 41.706 42.059 0.050 0.000 0.892 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 L N -1.552 119.691 121.223 0.033 0.000 2.072 79 L HA -0.213 4.127 4.340 -0.001 0.000 0.205 79 L C 2.608 179.527 176.870 0.081 0.000 1.079 79 L CA 1.134 55.977 54.840 0.005 0.000 0.752 79 L CB -0.769 41.276 42.059 -0.022 0.000 0.906 79 L HN 0.372 nan 8.230 nan 0.000 0.436 80 C N 0.154 119.511 119.300 0.094 0.000 2.425 80 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 80 C C 2.901 177.928 174.990 0.061 0.000 1.280 80 C CA 0.887 59.953 59.018 0.080 0.000 1.744 80 C CB -1.487 26.294 27.740 0.069 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.247 109.079 108.800 0.054 0.000 2.418 81 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 81 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 81 G C 1.561 176.497 174.900 0.060 0.000 1.158 81 G CA 0.564 45.690 45.100 0.044 0.000 0.771 81 G HN 0.517 nan 8.290 nan 0.000 0.545 82 L N -0.104 121.168 121.223 0.081 0.000 2.056 82 L HA 0.035 4.375 4.340 -0.001 0.000 0.207 82 L C 2.867 179.848 176.870 0.185 0.000 1.078 82 L CA 0.502 55.428 54.840 0.142 0.000 0.749 82 L CB -0.320 41.828 42.059 0.147 0.000 0.901 82 L HN 0.184 nan 8.230 nan 0.000 0.433 83 L N -0.690 120.632 121.223 0.166 0.000 2.141 83 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 83 L C 2.819 179.714 176.870 0.041 0.000 1.094 83 L CA 0.947 55.869 54.840 0.136 0.000 0.763 83 L CB -0.696 41.447 42.059 0.140 0.000 0.908 83 L HN 0.226 nan 8.230 nan 0.000 0.437 84 A N -0.050 122.789 122.820 0.032 0.000 1.872 84 A HA -0.228 4.091 4.320 -0.001 0.000 0.214 84 A C 2.287 179.868 177.584 -0.005 0.000 1.187 84 A CA 1.663 53.700 52.037 0.000 0.000 0.614 84 A CB -0.440 18.561 19.000 0.001 0.000 0.826 84 A HN 0.435 nan 8.150 nan 0.000 0.442 85 E N -0.780 119.428 120.200 0.014 0.000 2.072 85 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 85 E C 2.131 178.724 176.600 -0.012 0.000 0.985 85 E CA 0.961 57.367 56.400 0.009 0.000 0.801 85 E CB 0.006 29.724 29.700 0.030 0.000 0.750 85 E HN 0.364 nan 8.360 nan 0.000 0.452 86 R N -0.224 120.266 120.500 -0.018 0.000 2.112 86 R HA 0.113 4.452 4.340 -0.001 0.000 0.216 86 R C 2.086 178.258 176.300 -0.214 0.000 1.080 86 R CA 0.570 56.602 56.100 -0.113 0.000 0.996 86 R CB -0.063 30.152 30.300 -0.141 0.000 0.902 86 R HN 0.291 nan 8.270 nan 0.000 0.449 87 L N 0.451 121.560 121.223 -0.189 0.000 2.766 87 L HA 0.275 4.615 4.340 -0.001 0.000 0.242 87 L C -0.220 176.589 176.870 -0.100 0.000 1.136 87 L CA -0.372 54.359 54.840 -0.181 0.000 0.933 87 L CB 0.266 42.207 42.059 -0.196 0.000 1.241 87 L HN -0.096 nan 8.230 nan 0.000 0.522 88 R N 0.469 120.926 120.500 -0.073 0.000 3.531 88 R HA -0.127 4.212 4.340 -0.001 0.000 0.280 88 R C -0.661 175.605 176.300 -0.056 0.000 1.130 88 R CA 0.684 56.751 56.100 -0.055 0.000 0.757 88 R CB -3.012 27.256 30.300 -0.053 0.000 1.218 88 R HN 0.312 nan 8.270 nan 0.000 0.454 89 I N 0.153 120.690 120.570 -0.054 0.000 2.359 89 I HA 0.189 4.358 4.170 -0.001 0.000 0.294 89 I C 0.602 176.674 176.117 -0.076 0.000 0.987 89 I CA -0.563 60.696 61.300 -0.068 0.000 1.225 89 I CB 1.745 39.709 38.000 -0.059 0.000 1.366 89 I HN -0.001 nan 8.210 nan 0.000 0.466 90 S N 7.696 123.332 115.700 -0.107 0.000 2.549 90 S HA 0.077 4.547 4.470 -0.001 0.000 0.283 90 S C -1.538 172.983 174.600 -0.132 0.000 1.320 90 S CA -0.825 57.309 58.200 -0.110 0.000 1.058 90 S CB 0.808 63.931 63.200 -0.129 0.000 0.882 90 S HN 0.466 nan 8.310 nan 0.000 0.498 91 P HA -0.146 nan 4.420 nan 0.000 0.217 91 P C 0.832 178.058 177.300 -0.123 0.000 1.148 91 P CA 1.004 64.063 63.100 -0.069 0.000 0.828 91 P CB -0.038 31.649 31.700 -0.022 0.000 0.783 92 D N -1.433 118.874 120.400 -0.155 0.000 2.352 92 D HA -0.093 4.546 4.640 -0.001 0.000 0.232 92 D C 0.974 176.970 176.300 -0.507 0.000 1.055 92 D CA 0.436 54.318 54.000 -0.197 0.000 0.891 92 D CB -0.591 40.146 40.800 -0.105 0.000 0.897 92 D HN 0.171 nan 8.370 nan 0.000 0.529 93 R N -0.101 120.000 120.500 -0.666 0.000 2.662 93 R HA 0.328 4.668 4.340 -0.001 0.000 0.396 93 R C -0.874 174.845 176.300 -0.967 0.000 1.096 93 R CA -0.245 55.062 56.100 -1.322 0.000 1.081 93 R CB 1.439 31.262 30.300 -0.794 0.000 1.382 93 R HN -0.003 nan 8.270 nan 0.000 0.580 94 V N 1.162 120.751 119.914 -0.541 0.000 2.588 94 V HA 0.401 4.521 4.120 -0.001 0.000 0.304 94 V C -1.113 175.013 176.094 0.053 0.000 1.042 94 V CA -0.876 61.337 62.300 -0.145 0.000 0.877 94 V CB 1.976 33.787 31.823 -0.021 0.000 0.996 94 V HN 0.060 nan 8.190 nan 0.000 0.425 95 Y N 4.241 124.676 120.300 0.226 0.000 2.409 95 Y HA 0.709 5.259 4.550 -0.001 0.000 0.343 95 Y C -0.090 175.850 175.900 0.067 0.000 0.973 95 Y CA -1.675 56.527 58.100 0.171 0.000 1.064 95 Y CB 2.018 40.574 38.460 0.161 0.000 1.207 95 Y HN 0.445 nan 8.280 nan 0.000 0.452 96 I N 3.969 124.646 120.570 0.178 0.000 2.439 96 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 96 I C -0.761 175.180 176.117 -0.293 0.000 1.021 96 I CA -0.770 60.487 61.300 -0.071 0.000 1.091 96 I CB 1.312 39.225 38.000 -0.144 0.000 1.242 96 I HN 0.466 nan 8.210 nan 0.000 0.439 97 N N 5.530 124.068 118.700 -0.270 0.000 2.444 97 N HA 0.312 5.051 4.740 -0.001 0.000 0.271 97 N C -1.192 174.019 175.510 -0.498 0.000 1.069 97 N CA -0.189 52.650 53.050 -0.352 0.000 0.965 97 N CB 1.011 39.334 38.487 -0.274 0.000 1.092 97 N HN 0.330 nan 8.380 nan 0.000 0.476 98 Y N 1.675 121.843 120.300 -0.221 0.000 2.342 98 Y HA 0.340 4.890 4.550 -0.001 0.000 0.334 98 Y C -0.432 175.284 175.900 -0.307 0.000 1.067 98 Y CA -0.479 57.552 58.100 -0.116 0.000 1.128 98 Y CB 0.905 39.364 38.460 -0.001 0.000 1.200 98 Y HN 0.376 nan 8.280 nan 0.000 0.464 99 Y N 1.385 121.669 120.300 -0.027 0.000 2.338 99 Y HA 0.229 4.779 4.550 -0.001 0.000 0.333 99 Y C -0.507 175.411 175.900 0.029 0.000 0.968 99 Y CA -1.345 56.712 58.100 -0.072 0.000 1.123 99 Y CB 1.452 39.734 38.460 -0.297 0.000 1.165 99 Y HN 0.490 nan 8.280 nan 0.000 0.452 100 D N 4.542 125.052 120.400 0.182 0.000 2.411 100 D HA 0.188 4.828 4.640 -0.001 0.000 0.225 100 D C -0.523 175.860 176.300 0.139 0.000 1.156 100 D CA -0.199 53.881 54.000 0.134 0.000 0.874 100 D CB 0.576 41.426 40.800 0.084 0.000 1.034 100 D HN 0.324 nan 8.370 nan 0.000 0.502 101 M N 2.650 122.333 119.600 0.139 0.000 2.249 101 M HA 0.182 4.662 4.480 -0.001 0.000 0.351 101 M C 0.597 176.947 176.300 0.083 0.000 1.180 101 M CA -0.490 54.887 55.300 0.128 0.000 1.127 101 M CB 0.668 33.349 32.600 0.135 0.000 1.546 101 M HN 0.325 nan 8.290 nan 0.000 0.461 102 N N 1.260 120.010 118.700 0.084 0.000 2.530 102 N HA 0.201 4.940 4.740 -0.001 0.000 0.273 102 N C 0.585 176.143 175.510 0.080 0.000 1.173 102 N CA 0.220 53.311 53.050 0.068 0.000 0.967 102 N CB 1.421 39.947 38.487 0.065 0.000 1.109 102 N HN 0.729 nan 8.380 nan 0.000 0.453 103 A N 3.864 126.729 122.820 0.076 0.000 1.978 103 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 103 A C 2.000 179.678 177.584 0.155 0.000 1.170 103 A CA 1.935 54.046 52.037 0.124 0.000 0.636 103 A CB -0.700 18.367 19.000 0.112 0.000 0.810 103 A HN 0.796 nan 8.150 nan 0.000 0.448 104 A N -0.317 122.567 122.820 0.106 0.000 2.121 104 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 104 A C 1.485 179.122 177.584 0.088 0.000 1.154 104 A CA 1.277 53.368 52.037 0.090 0.000 0.679 104 A CB -0.624 18.415 19.000 0.064 0.000 0.795 104 A HN 0.711 nan 8.150 nan 0.000 0.458 105 N N -0.809 117.949 118.700 0.097 0.000 2.251 105 N HA 0.243 4.982 4.740 -0.001 0.000 0.217 105 N C -1.093 174.479 175.510 0.103 0.000 1.124 105 N CA -0.173 52.929 53.050 0.087 0.000 0.843 105 N CB 0.958 39.492 38.487 0.079 0.000 1.024 105 N HN 0.149 nan 8.380 nan 0.000 0.501 106 V N 0.865 120.874 119.914 0.157 0.000 2.409 106 V HA 0.473 4.592 4.120 -0.001 0.000 0.290 106 V C 0.489 176.714 176.094 0.218 0.000 1.017 106 V CA -1.021 61.406 62.300 0.212 0.000 0.841 106 V CB 1.306 33.325 31.823 0.327 0.000 1.003 106 V HN 0.098 nan 8.190 nan 0.000 0.426 107 G N 3.140 112.024 108.800 0.139 0.000 2.395 107 G HA2 0.527 4.487 3.960 -0.001 0.000 0.283 107 G HA3 0.527 4.487 3.960 -0.001 0.000 0.283 107 G C -1.471 173.523 174.900 0.157 0.000 1.178 107 G CA -0.292 44.860 45.100 0.086 0.000 0.837 107 G HN 0.829 nan 8.290 nan 0.000 0.518 108 W N 2.147 123.327 121.300 -0.200 0.000 3.818 108 W HA 0.388 5.048 4.660 -0.000 0.000 0.283 108 W C -0.099 176.292 176.519 -0.214 0.000 1.265 108 W CA -0.943 56.276 57.345 -0.210 0.000 1.226 108 W CB 0.436 29.655 29.460 -0.401 0.000 1.281 108 W HN 0.810 nan 8.180 nan 0.000 0.539 109 N N 5.295 123.468 118.700 -0.878 0.000 2.714 109 N HA -0.300 4.440 4.740 -0.001 0.000 0.253 109 N C 0.200 175.421 175.510 -0.482 0.000 1.024 109 N CA 1.347 53.846 53.050 -0.919 0.000 0.726 109 N CB -0.695 36.775 38.487 -1.696 0.000 0.908 109 N HN 0.765 nan 8.380 nan 0.000 0.542 110 N N -1.848 116.676 118.700 -0.294 0.000 2.863 110 N HA -0.187 4.552 4.740 -0.001 0.000 0.245 110 N C -0.293 175.130 175.510 -0.144 0.000 1.001 110 N CA 1.537 54.477 53.050 -0.183 0.000 0.901 110 N CB -1.168 37.217 38.487 -0.170 0.000 1.124 110 N HN 0.631 nan 8.380 nan 0.000 0.582 111 S N -1.771 113.836 115.700 -0.156 0.000 3.341 111 S HA 0.727 5.197 4.470 -0.001 0.000 0.326 111 S C -0.583 173.967 174.600 -0.084 0.000 1.178 111 S CA 0.394 58.534 58.200 -0.101 0.000 1.002 111 S CB 1.388 64.528 63.200 -0.100 0.000 1.385 111 S HN 0.372 nan 8.310 nan 0.000 0.710 112 T N -1.053 113.466 114.554 -0.059 0.000 2.858 112 T HA 0.646 4.995 4.350 -0.001 0.000 0.285 112 T C -0.083 174.583 174.700 -0.057 0.000 1.052 112 T CA -0.426 61.654 62.100 -0.033 0.000 1.009 112 T CB 0.532 69.428 68.868 0.047 0.000 1.241 112 T HN 0.319 nan 8.240 nan 0.000 0.542 113 F N 1.060 121.079 119.950 0.115 0.000 2.780 113 F HA 0.474 5.000 4.527 -0.000 0.000 0.299 113 F C 1.982 177.810 175.800 0.047 0.000 1.146 113 F CA 0.094 58.143 58.000 0.080 0.000 1.428 113 F CB -0.665 38.343 39.000 0.013 0.000 1.115 113 F HN 0.826 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.930 122.820 0.183 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.107 52.037 0.117 0.000 0.836 114 A CB 0.000 19.050 19.000 0.083 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486