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 3ce4_1_C 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 0.000 177.329 177.300 0.048 0.000 1.155 1 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 1 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 2 M N -0.049 119.619 119.600 0.114 0.000 2.378 2 M HA 0.732 5.210 4.480 -0.003 0.000 0.289 2 M C -1.884 174.561 176.300 0.242 0.000 1.136 2 M CA -0.713 54.675 55.300 0.146 0.000 0.917 2 M CB 2.847 35.501 32.600 0.091 0.000 1.669 2 M HN 0.267 nan 8.290 nan 0.000 0.461 3 F N 4.089 124.075 119.950 0.060 0.000 2.493 3 F HA 0.826 5.352 4.527 -0.002 0.000 0.329 3 F C -1.833 174.008 175.800 0.069 0.000 1.126 3 F CA -1.098 56.932 58.000 0.049 0.000 0.937 3 F CB 1.331 40.326 39.000 -0.009 0.000 1.146 3 F HN 0.644 nan 8.300 nan 0.000 0.442 4 I N 6.816 126.958 120.570 -0.712 0.000 2.509 4 I HA 0.523 4.691 4.170 -0.003 0.000 0.293 4 I C -1.254 174.342 176.117 -0.870 0.000 1.020 4 I CA -1.235 59.715 61.300 -0.582 0.000 1.088 4 I CB 2.036 39.872 38.000 -0.273 0.000 1.267 4 I HN 0.424 nan 8.210 nan 0.000 0.430 5 V N 5.874 125.444 119.914 -0.573 0.000 2.483 5 V HA 0.516 4.634 4.120 -0.003 0.000 0.297 5 V C -1.055 174.926 176.094 -0.187 0.000 1.027 5 V CA -0.233 61.875 62.300 -0.319 0.000 0.855 5 V CB 1.824 33.610 31.823 -0.061 0.000 0.995 5 V HN 0.781 nan 8.190 nan 0.000 0.424 6 N N 3.566 122.185 118.700 -0.134 0.000 2.400 6 N HA 0.760 5.499 4.740 -0.003 0.000 0.288 6 N C -0.728 174.766 175.510 -0.028 0.000 1.024 6 N CA -0.134 52.864 53.050 -0.086 0.000 0.894 6 N CB 1.984 40.428 38.487 -0.072 0.000 1.173 6 N HN 0.821 nan 8.380 nan 0.000 0.487 7 T N 0.004 114.547 114.554 -0.020 0.000 2.853 7 T HA 0.253 4.601 4.350 -0.003 0.000 0.311 7 T C -0.160 174.534 174.700 -0.010 0.000 1.307 7 T CA -0.765 61.330 62.100 -0.008 0.000 1.019 7 T CB 0.632 69.493 68.868 -0.011 0.000 1.264 7 T HN 0.617 nan 8.240 nan 0.000 0.497 8 N N 1.850 120.545 118.700 -0.008 0.000 2.398 8 N HA 0.060 4.798 4.740 -0.003 0.000 0.188 8 N C 0.432 175.931 175.510 -0.019 0.000 1.122 8 N CA 0.026 53.071 53.050 -0.008 0.000 0.866 8 N CB -0.324 38.163 38.487 0.001 0.000 0.970 8 N HN 0.319 nan 8.380 nan 0.000 0.462 9 V N 3.017 122.912 119.914 -0.032 0.000 2.673 9 V HA 0.129 4.248 4.120 -0.003 0.000 0.303 9 V C -1.860 174.210 176.094 -0.041 0.000 1.046 9 V CA -0.969 61.304 62.300 -0.045 0.000 1.126 9 V CB 0.596 32.377 31.823 -0.070 0.000 0.934 9 V HN 0.209 nan 8.190 nan 0.000 0.487 10 P HA 0.205 nan 4.420 nan 0.000 0.274 10 P C 0.406 177.686 177.300 -0.034 0.000 1.237 10 P CA -0.568 62.515 63.100 -0.028 0.000 0.793 10 P CB 0.807 32.493 31.700 -0.023 0.000 0.977 11 R N 3.020 123.508 120.500 -0.020 0.000 2.103 11 R HA -0.183 4.156 4.340 -0.003 0.000 0.242 11 R C 2.019 178.305 176.300 -0.023 0.000 1.142 11 R CA 2.430 58.520 56.100 -0.015 0.000 0.960 11 R CB -1.715 28.586 30.300 0.002 0.000 0.858 11 R HN 0.521 nan 8.270 nan 0.000 0.439 12 A N -0.813 121.994 122.820 -0.021 0.000 2.070 12 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 12 A C 1.970 179.532 177.584 -0.036 0.000 1.159 12 A CA 1.741 53.765 52.037 -0.021 0.000 0.656 12 A CB -0.380 18.610 19.000 -0.016 0.000 0.800 12 A HN 0.410 nan 8.150 nan 0.000 0.453 13 S N -0.728 114.940 115.700 -0.053 0.000 2.593 13 S HA 0.157 4.625 4.470 -0.003 0.000 0.217 13 S C 0.372 174.897 174.600 -0.125 0.000 0.966 13 S CA -0.098 58.057 58.200 -0.075 0.000 0.914 13 S CB 0.015 63.170 63.200 -0.074 0.000 0.776 13 S HN 0.229 nan 8.310 nan 0.000 0.523 14 V N 5.376 125.213 119.914 -0.129 0.000 2.408 14 V HA 0.235 4.353 4.120 -0.003 0.000 0.267 14 V C -1.924 174.105 176.094 -0.108 0.000 1.047 14 V CA -1.899 60.279 62.300 -0.204 0.000 0.937 14 V CB 0.308 32.045 31.823 -0.142 0.000 0.999 14 V HN 0.206 nan 8.190 nan 0.000 0.472 15 P HA 0.214 nan 4.420 nan 0.000 0.274 15 P C -0.535 176.804 177.300 0.065 0.000 1.231 15 P CA -0.579 62.516 63.100 -0.008 0.000 0.790 15 P CB 0.691 32.394 31.700 0.006 0.000 0.951 16 D N 0.573 121.008 120.400 0.057 0.000 2.525 16 D HA 0.228 4.866 4.640 -0.003 0.000 0.235 16 D C 1.634 177.995 176.300 0.102 0.000 1.137 16 D CA 2.009 56.053 54.000 0.073 0.000 0.868 16 D CB -0.220 40.609 40.800 0.048 0.000 1.180 16 D HN 0.721 nan 8.370 nan 0.000 0.465 17 G N 1.579 110.446 108.800 0.112 0.000 2.175 17 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.244 17 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.244 17 G C 0.866 175.854 174.900 0.148 0.000 0.982 17 G CA 0.253 45.416 45.100 0.104 0.000 0.641 17 G HN 0.466 nan 8.290 nan 0.000 0.527 18 F N 1.138 121.108 119.950 0.033 0.000 2.075 18 F HA 0.172 4.697 4.527 -0.003 0.000 0.297 18 F C 2.539 178.372 175.800 0.054 0.000 1.113 18 F CA 2.152 60.176 58.000 0.041 0.000 1.218 18 F CB -0.405 38.623 39.000 0.046 0.000 0.984 18 F HN 0.190 nan 8.300 nan 0.000 0.472 19 L N -0.755 120.485 121.223 0.029 0.000 2.083 19 L HA -0.244 4.094 4.340 -0.003 0.000 0.209 19 L C 2.493 179.323 176.870 -0.067 0.000 1.083 19 L CA 1.487 56.293 54.840 -0.057 0.000 0.752 19 L CB -0.887 41.204 42.059 0.054 0.000 0.899 19 L HN 0.106 nan 8.230 nan 0.000 0.433 20 S N -0.627 115.061 115.700 -0.020 0.000 2.382 20 S HA -0.232 4.236 4.470 -0.003 0.000 0.228 20 S C 1.847 176.417 174.600 -0.051 0.000 1.027 20 S CA 1.404 59.592 58.200 -0.021 0.000 0.991 20 S CB -0.130 63.074 63.200 0.007 0.000 0.823 20 S HN 0.440 nan 8.310 nan 0.000 0.469 21 E N 1.072 121.231 120.200 -0.069 0.000 2.047 21 E HA -0.101 4.247 4.350 -0.003 0.000 0.191 21 E C 1.976 178.484 176.600 -0.153 0.000 0.987 21 E CA 0.810 57.159 56.400 -0.084 0.000 0.799 21 E CB -0.162 29.508 29.700 -0.049 0.000 0.752 21 E HN 0.406 nan 8.360 nan 0.000 0.449 22 L N 0.500 121.562 121.223 -0.268 0.000 2.042 22 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 22 L C 2.680 179.451 176.870 -0.166 0.000 1.076 22 L CA 1.689 56.360 54.840 -0.281 0.000 0.749 22 L CB -0.653 41.205 42.059 -0.335 0.000 0.893 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 T N -0.903 113.588 114.554 -0.106 0.000 2.652 23 T HA -0.264 4.085 4.350 -0.003 0.000 0.267 23 T C 1.887 176.553 174.700 -0.057 0.000 1.039 23 T CA 1.504 63.569 62.100 -0.058 0.000 1.153 23 T CB -0.234 68.616 68.868 -0.029 0.000 0.863 23 T HN 0.393 nan 8.240 nan 0.000 0.428 24 Q N 0.371 120.138 119.800 -0.055 0.000 2.050 24 Q HA -0.109 4.230 4.340 -0.003 0.000 0.202 24 Q C 2.717 178.688 176.000 -0.049 0.000 0.980 24 Q CA 1.045 56.823 55.803 -0.041 0.000 0.840 24 Q CB -0.154 28.565 28.738 -0.031 0.000 0.898 24 Q HN 0.504 nan 8.270 nan 0.000 0.424 25 Q N 0.330 120.087 119.800 -0.072 0.000 2.119 25 Q HA -0.066 4.273 4.340 -0.003 0.000 0.201 25 Q C 2.209 178.158 176.000 -0.085 0.000 0.972 25 Q CA 0.896 56.656 55.803 -0.072 0.000 0.847 25 Q CB -0.028 28.656 28.738 -0.091 0.000 0.903 25 Q HN 0.419 nan 8.270 nan 0.000 0.433 26 L N 0.022 121.171 121.223 -0.124 0.000 2.109 26 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 26 L C 2.463 179.280 176.870 -0.089 0.000 1.086 26 L CA 0.800 55.553 54.840 -0.146 0.000 0.760 26 L CB -0.543 41.407 42.059 -0.181 0.000 0.910 26 L HN 0.103 nan 8.230 nan 0.000 0.437 27 A N -0.206 122.580 122.820 -0.056 0.000 1.883 27 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 27 A C 2.205 179.779 177.584 -0.017 0.000 1.186 27 A CA 2.054 54.074 52.037 -0.028 0.000 0.624 27 A CB -0.578 18.413 19.000 -0.015 0.000 0.822 27 A HN 0.394 nan 8.150 nan 0.000 0.444 28 Q N -0.251 119.540 119.800 -0.016 0.000 2.061 28 Q HA -0.066 4.273 4.340 -0.003 0.000 0.204 28 Q C 2.054 178.066 176.000 0.018 0.000 0.984 28 Q CA 2.428 58.230 55.803 -0.002 0.000 0.846 28 Q CB -0.566 28.168 28.738 -0.005 0.000 0.902 28 Q HN 0.564 nan 8.270 nan 0.000 0.421 29 A N -0.664 122.173 122.820 0.029 0.000 1.872 29 A HA -0.112 4.206 4.320 -0.003 0.000 0.214 29 A C 2.274 179.975 177.584 0.196 0.000 1.187 29 A CA 2.010 54.118 52.037 0.118 0.000 0.614 29 A CB -1.091 18.006 19.000 0.161 0.000 0.826 29 A HN 0.612 nan 8.150 nan 0.000 0.442 30 T N -4.555 110.046 114.554 0.079 0.000 3.043 30 T HA 0.356 4.705 4.350 -0.003 0.000 0.263 30 T C 1.575 176.297 174.700 0.037 0.000 1.094 30 T CA 1.250 63.390 62.100 0.066 0.000 1.127 30 T CB -0.030 68.785 68.868 -0.088 0.000 0.905 30 T HN 1.724 nan 8.240 nan 0.000 0.490 31 G N 1.459 110.268 108.800 0.015 0.000 2.205 31 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.261 31 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.261 31 G C 0.156 175.045 174.900 -0.018 0.000 0.980 31 G CA 0.163 45.263 45.100 0.000 0.000 0.632 31 G HN 0.616 nan 8.290 nan 0.000 0.533 32 K N 1.240 121.619 120.400 -0.034 0.000 2.295 32 K HA 0.369 4.688 4.320 -0.003 0.000 0.270 32 K C -2.310 174.294 176.600 0.007 0.000 1.011 32 K CA -1.700 54.557 56.287 -0.051 0.000 0.953 32 K CB 0.383 32.831 32.500 -0.086 0.000 0.956 32 K HN 0.122 nan 8.250 nan 0.000 0.477 33 P HA 0.060 nan 4.420 nan 0.000 0.268 33 P C -1.966 175.395 177.300 0.101 0.000 1.204 33 P CA -1.118 62.048 63.100 0.109 0.000 0.768 33 P CB 0.093 31.925 31.700 0.221 0.000 0.842 34 P HA -0.246 nan 4.420 nan 0.000 0.217 34 P C 1.577 178.882 177.300 0.009 0.000 1.151 34 P CA 1.547 64.660 63.100 0.021 0.000 0.849 34 P CB -0.328 31.376 31.700 0.006 0.000 0.787 35 Q N -1.575 118.211 119.800 -0.023 0.000 2.291 35 Q HA -0.192 4.147 4.340 -0.003 0.000 0.206 35 Q C 1.108 176.977 176.000 -0.218 0.000 0.976 35 Q CA 1.702 57.425 55.803 -0.132 0.000 0.875 35 Q CB -1.143 27.464 28.738 -0.219 0.000 0.927 35 Q HN 0.352 nan 8.270 nan 0.000 0.450 36 Y N 0.521 120.790 120.300 -0.052 0.000 2.478 36 Y HA 0.215 4.763 4.550 -0.004 0.000 0.261 36 Y C 0.806 176.663 175.900 -0.072 0.000 1.127 36 Y CA -0.629 57.410 58.100 -0.102 0.000 1.288 36 Y CB 0.665 39.017 38.460 -0.180 0.000 1.084 36 Y HN -0.000 nan 8.280 nan 0.000 0.530 37 I N 1.410 122.029 120.570 0.081 0.000 2.452 37 I HA 0.203 4.372 4.170 -0.003 0.000 0.287 37 I C 0.534 176.684 176.117 0.055 0.000 1.079 37 I CA -0.593 60.738 61.300 0.051 0.000 1.387 37 I CB -0.316 37.696 38.000 0.020 0.000 1.404 37 I HN -0.022 nan 8.210 nan 0.000 0.522 38 A N 7.050 129.913 122.820 0.071 0.000 2.324 38 A HA 0.802 5.120 4.320 -0.003 0.000 0.330 38 A C -0.491 177.160 177.584 0.111 0.000 1.165 38 A CA -0.467 51.618 52.037 0.080 0.000 0.813 38 A CB 1.438 20.485 19.000 0.079 0.000 1.197 38 A HN 0.467 nan 8.150 nan 0.000 0.484 39 V N 2.348 122.330 119.914 0.113 0.000 2.841 39 V HA 0.496 4.614 4.120 -0.003 0.000 0.310 39 V C -0.757 175.448 176.094 0.185 0.000 1.090 39 V CA -0.451 61.945 62.300 0.160 0.000 0.930 39 V CB 2.045 33.942 31.823 0.123 0.000 1.014 39 V HN 1.042 nan 8.190 nan 0.000 0.425 40 H N 2.614 121.707 119.070 0.038 0.000 3.017 40 H HA 0.722 5.276 4.556 -0.003 0.000 0.340 40 H C -2.123 173.212 175.328 0.012 0.000 1.014 40 H CA -0.488 55.570 56.048 0.016 0.000 1.341 40 H CB 2.124 31.877 29.762 -0.014 0.000 1.739 40 H HN 0.459 nan 8.280 nan 0.000 0.506 41 V N 6.004 126.024 119.914 0.177 0.000 2.448 41 V HA 0.268 4.386 4.120 -0.003 0.000 0.295 41 V C -0.370 175.741 176.094 0.028 0.000 1.025 41 V CA -0.743 61.609 62.300 0.087 0.000 0.859 41 V CB 1.685 33.664 31.823 0.259 0.000 0.988 41 V HN 0.543 nan 8.190 nan 0.000 0.431 42 V N 7.014 126.881 119.914 -0.078 0.000 2.289 42 V HA 0.377 4.495 4.120 -0.003 0.000 0.272 42 V C -2.197 173.882 176.094 -0.024 0.000 1.026 42 V CA -1.362 60.903 62.300 -0.059 0.000 0.807 42 V CB 1.244 32.980 31.823 -0.147 0.000 1.044 42 V HN 0.709 nan 8.190 nan 0.000 0.443 43 P HA 0.385 nan 4.420 nan 0.000 0.297 43 P C -0.128 177.169 177.300 -0.004 0.000 1.307 43 P CA -0.077 63.019 63.100 -0.007 0.000 0.773 43 P CB 0.723 32.419 31.700 -0.008 0.000 1.265 44 D N -3.213 117.182 120.400 -0.008 0.000 3.012 44 D HA -0.113 4.526 4.640 -0.003 0.000 0.222 44 D C -0.152 176.148 176.300 -0.000 0.000 1.167 44 D CA 0.970 54.968 54.000 -0.004 0.000 0.854 44 D CB -0.834 39.966 40.800 0.000 0.000 1.107 44 D HN 0.395 nan 8.370 nan 0.000 0.421 45 Q N 0.083 119.883 119.800 -0.002 0.000 2.340 45 Q HA 0.363 4.701 4.340 -0.003 0.000 0.249 45 Q C 0.406 176.410 176.000 0.007 0.000 0.957 45 Q CA -0.510 55.294 55.803 0.003 0.000 0.882 45 Q CB 1.157 29.895 28.738 0.000 0.000 1.235 45 Q HN 0.257 nan 8.270 nan 0.000 0.439 46 L N 4.580 125.809 121.223 0.010 0.000 2.302 46 L HA 0.313 4.652 4.340 -0.003 0.000 0.285 46 L C -0.610 176.272 176.870 0.020 0.000 1.090 46 L CA 0.453 55.300 54.840 0.013 0.000 0.866 46 L CB -0.360 41.706 42.059 0.012 0.000 1.244 46 L HN 0.621 nan 8.230 nan 0.000 0.435 47 M N 3.686 123.301 119.600 0.026 0.000 2.622 47 M HA 0.983 5.461 4.480 -0.003 0.000 0.276 47 M C -1.313 175.019 176.300 0.053 0.000 1.265 47 M CA -0.738 54.587 55.300 0.041 0.000 0.850 47 M CB 2.074 34.704 32.600 0.051 0.000 1.720 47 M HN 0.365 nan 8.290 nan 0.000 0.465 48 A N 1.149 124.011 122.820 0.071 0.000 2.539 48 A HA 0.916 5.235 4.320 -0.003 0.000 0.296 48 A C -2.271 175.403 177.584 0.150 0.000 1.073 48 A CA -0.541 51.551 52.037 0.093 0.000 0.700 48 A CB 1.952 20.987 19.000 0.058 0.000 1.296 48 A HN 0.869 nan 8.150 nan 0.000 0.405 49 F N 1.071 121.013 119.950 -0.014 0.000 2.579 49 F HA 0.547 5.073 4.527 -0.003 0.000 0.325 49 F C 0.936 176.724 175.800 -0.020 0.000 1.162 49 F CA 0.306 58.289 58.000 -0.027 0.000 0.946 49 F CB 1.845 40.794 39.000 -0.084 0.000 1.211 49 F HN 1.602 nan 8.300 nan 0.000 0.447 50 G N 3.269 112.103 108.800 0.056 0.000 2.225 50 G HA2 0.045 4.003 3.960 -0.003 0.000 0.267 50 G HA3 0.045 4.003 3.960 -0.003 0.000 0.267 50 G C 1.164 176.107 174.900 0.072 0.000 1.024 50 G CA 0.837 45.988 45.100 0.085 0.000 0.784 50 G HN 2.266 nan 8.290 nan 0.000 0.507 51 G N -2.013 106.819 108.800 0.054 0.000 2.179 51 G HA2 0.020 3.978 3.960 -0.003 0.000 0.260 51 G HA3 0.020 3.978 3.960 -0.003 0.000 0.260 51 G C 0.549 175.478 174.900 0.049 0.000 0.977 51 G CA 1.402 46.527 45.100 0.041 0.000 0.641 51 G HN 2.214 nan 8.290 nan 0.000 0.533 52 S N -0.085 115.657 115.700 0.072 0.000 2.509 52 S HA 0.649 5.117 4.470 -0.003 0.000 0.297 52 S C 1.247 175.882 174.600 0.057 0.000 1.118 52 S CA 0.718 58.952 58.200 0.056 0.000 1.074 52 S CB 1.514 64.746 63.200 0.052 0.000 1.038 52 S HN 1.284 nan 8.310 nan 0.000 0.498 53 S N 2.705 118.425 115.700 0.033 0.000 2.614 53 S HA 0.253 4.722 4.470 -0.003 0.000 0.230 53 S C 0.217 174.822 174.600 0.008 0.000 0.952 53 S CA -0.526 57.689 58.200 0.026 0.000 0.949 53 S CB -0.212 62.998 63.200 0.018 0.000 0.786 53 S HN 0.706 nan 8.310 nan 0.000 0.478 54 E N 2.980 123.180 120.200 -0.000 0.000 2.425 54 E HA 0.221 4.570 4.350 -0.003 0.000 0.258 54 E C -2.521 174.056 176.600 -0.038 0.000 1.151 54 E CA -2.065 54.322 56.400 -0.023 0.000 0.958 54 E CB -0.350 29.331 29.700 -0.033 0.000 0.968 54 E HN 0.185 nan 8.360 nan 0.000 0.451 55 P HA -0.080 nan 4.420 nan 0.000 0.261 55 P C -0.489 176.752 177.300 -0.098 0.000 1.173 55 P CA 0.394 63.457 63.100 -0.061 0.000 0.760 55 P CB 0.288 31.949 31.700 -0.064 0.000 0.783 56 C N 1.321 120.575 119.300 -0.078 0.000 3.332 56 C HA 0.958 5.416 4.460 -0.003 0.000 0.329 56 C C -1.116 173.850 174.990 -0.040 0.000 1.434 56 C CA -0.972 57.976 59.018 -0.115 0.000 1.314 56 C CB 1.234 28.924 27.740 -0.084 0.000 1.664 56 C HN 0.660 nan 8.230 nan 0.000 0.457 57 A N 0.629 123.437 122.820 -0.021 0.000 2.549 57 A HA 0.845 5.163 4.320 -0.003 0.000 0.297 57 A C -1.631 176.008 177.584 0.092 0.000 1.061 57 A CA -0.502 51.555 52.037 0.034 0.000 0.690 57 A CB 1.071 20.095 19.000 0.040 0.000 1.287 57 A HN 1.118 nan 8.150 nan 0.000 0.402 58 L N 1.205 122.478 121.223 0.083 0.000 2.349 58 L HA 0.604 4.942 4.340 -0.003 0.000 0.278 58 L C -0.784 176.095 176.870 0.014 0.000 0.996 58 L CA -0.508 54.395 54.840 0.106 0.000 0.825 58 L CB 1.588 43.714 42.059 0.110 0.000 1.243 58 L HN 0.795 nan 8.230 nan 0.000 0.412 59 C N 0.893 120.197 119.300 0.007 0.000 3.044 59 C HA 0.892 5.350 4.460 -0.003 0.000 0.315 59 C C -0.004 174.919 174.990 -0.112 0.000 1.320 59 C CA -0.767 58.176 59.018 -0.125 0.000 1.582 59 C CB 2.118 29.830 27.740 -0.047 0.000 2.039 59 C HN 0.861 nan 8.230 nan 0.000 0.466 60 S N 0.412 115.996 115.700 -0.194 0.000 2.536 60 S HA 0.784 5.253 4.470 -0.003 0.000 0.271 60 S C -1.554 173.064 174.600 0.031 0.000 1.134 60 S CA -0.561 57.607 58.200 -0.053 0.000 0.897 60 S CB 1.519 64.800 63.200 0.135 0.000 1.094 60 S HN 0.788 nan 8.310 nan 0.000 0.473 61 L N 2.355 123.607 121.223 0.049 0.000 2.372 61 L HA 0.647 4.985 4.340 -0.003 0.000 0.274 61 L C -1.627 175.345 176.870 0.169 0.000 0.988 61 L CA -0.184 54.788 54.840 0.218 0.000 0.833 61 L CB 1.139 43.348 42.059 0.251 0.000 1.236 61 L HN 0.948 nan 8.230 nan 0.000 0.410 62 H N 2.517 121.706 119.070 0.197 0.000 2.459 62 H HA 0.805 5.360 4.556 -0.002 0.000 0.332 62 H C -0.600 174.780 175.328 0.085 0.000 1.094 62 H CA -0.204 55.946 56.048 0.170 0.000 1.224 62 H CB 1.808 31.609 29.762 0.065 0.000 1.449 62 H HN 0.600 nan 8.280 nan 0.000 0.484 63 S N 2.168 117.972 115.700 0.173 0.000 2.556 63 S HA 0.457 4.925 4.470 -0.003 0.000 0.271 63 S C -0.982 173.628 174.600 0.016 0.000 1.135 63 S CA -0.798 57.430 58.200 0.047 0.000 0.858 63 S CB 0.797 64.011 63.200 0.023 0.000 1.114 63 S HN 0.547 nan 8.310 nan 0.000 0.468 64 I N 4.138 124.654 120.570 -0.090 0.000 2.294 64 I HA 0.487 4.656 4.170 -0.003 0.000 0.295 64 I C 1.077 177.148 176.117 -0.077 0.000 1.098 64 I CA 0.631 61.872 61.300 -0.099 0.000 1.277 64 I CB -0.017 37.851 38.000 -0.220 0.000 1.434 64 I HN 1.019 nan 8.210 nan 0.000 0.498 65 G N 5.761 114.549 108.800 -0.021 0.000 2.750 65 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.228 65 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.228 65 G C 0.273 175.183 174.900 0.016 0.000 1.367 65 G CA -0.501 44.594 45.100 -0.009 0.000 0.871 65 G HN 0.633 nan 8.290 nan 0.000 0.560 66 K N -2.238 118.177 120.400 0.025 0.000 3.160 66 K HA -0.169 4.149 4.320 -0.003 0.000 0.280 66 K C 0.360 177.051 176.600 0.151 0.000 1.154 66 K CA 1.700 58.033 56.287 0.077 0.000 0.822 66 K CB -1.771 30.786 32.500 0.096 0.000 1.239 66 K HN 0.936 nan 8.250 nan 0.000 0.489 67 I N 0.143 120.761 120.570 0.081 0.000 2.465 67 I HA 0.688 4.857 4.170 -0.003 0.000 0.291 67 I C 0.952 177.052 176.117 -0.027 0.000 1.014 67 I CA -0.123 61.217 61.300 0.067 0.000 1.093 67 I CB 1.786 39.840 38.000 0.090 0.000 1.267 67 I HN 0.278 nan 8.210 nan 0.000 0.431 68 G N 3.095 111.832 108.800 -0.105 0.000 2.342 68 G HA2 0.404 4.363 3.960 -0.003 0.000 0.297 68 G HA3 0.404 4.363 3.960 -0.003 0.000 0.297 68 G C 0.383 175.184 174.900 -0.165 0.000 1.313 68 G CA -0.044 44.989 45.100 -0.111 0.000 0.830 68 G HN 0.665 nan 8.290 nan 0.000 0.506 69 G N -0.017 108.706 108.800 -0.128 0.000 2.480 69 G HA2 0.184 4.142 3.960 -0.003 0.000 0.216 69 G HA3 0.184 4.142 3.960 -0.003 0.000 0.216 69 G C 2.010 176.810 174.900 -0.167 0.000 1.200 69 G CA 2.511 47.534 45.100 -0.129 0.000 0.782 69 G HN 1.559 nan 8.290 nan 0.000 0.554 70 A N 0.073 122.795 122.820 -0.164 0.000 1.897 70 A HA -0.006 4.313 4.320 -0.003 0.000 0.215 70 A C 2.351 179.765 177.584 -0.283 0.000 1.181 70 A CA 1.864 53.794 52.037 -0.179 0.000 0.620 70 A CB -0.430 18.487 19.000 -0.139 0.000 0.821 70 A HN 0.452 nan 8.150 nan 0.000 0.443 71 Q N -0.223 119.365 119.800 -0.353 0.000 2.084 71 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 71 Q C 1.786 177.218 176.000 -0.946 0.000 0.978 71 Q CA 1.581 57.003 55.803 -0.635 0.000 0.844 71 Q CB -0.230 28.191 28.738 -0.527 0.000 0.898 71 Q HN 0.631 nan 8.270 nan 0.000 0.426 72 N N 0.428 118.733 118.700 -0.658 0.000 2.188 72 N HA -0.096 4.643 4.740 -0.003 0.000 0.184 72 N C 1.513 176.764 175.510 -0.432 0.000 1.018 72 N CA 0.926 53.536 53.050 -0.735 0.000 0.858 72 N CB -0.177 37.832 38.487 -0.796 0.000 0.989 72 N HN 0.181 nan 8.380 nan 0.000 0.426 73 R N 0.192 120.517 120.500 -0.291 0.000 2.091 73 R HA -0.037 4.302 4.340 -0.003 0.000 0.238 73 R C 2.253 178.473 176.300 -0.134 0.000 1.136 73 R CA 1.249 57.259 56.100 -0.150 0.000 0.959 73 R CB -0.386 29.843 30.300 -0.119 0.000 0.856 73 R HN 0.153 nan 8.270 nan 0.000 0.437 74 S N -0.248 115.311 115.700 -0.236 0.000 2.355 74 S HA -0.139 4.329 4.470 -0.003 0.000 0.222 74 S C 1.741 176.304 174.600 -0.061 0.000 1.031 74 S CA 1.052 59.144 58.200 -0.180 0.000 0.993 74 S CB -0.196 62.846 63.200 -0.263 0.000 0.859 74 S HN 0.278 nan 8.310 nan 0.000 0.453 75 Y N 2.109 122.369 120.300 -0.067 0.000 2.165 75 Y HA -0.054 4.494 4.550 -0.002 0.000 0.286 75 Y C 3.018 178.960 175.900 0.070 0.000 1.155 75 Y CA 0.916 59.013 58.100 -0.005 0.000 1.164 75 Y CB -1.295 37.186 38.460 0.035 0.000 0.978 75 Y HN 0.231 nan 8.280 nan 0.000 0.513 76 S N -0.312 115.537 115.700 0.248 0.000 2.383 76 S HA -0.183 4.285 4.470 -0.003 0.000 0.227 76 S C 2.057 176.734 174.600 0.129 0.000 1.026 76 S CA 1.322 59.664 58.200 0.237 0.000 0.981 76 S CB -0.206 63.128 63.200 0.224 0.000 0.818 76 S HN 0.423 nan 8.310 nan 0.000 0.472 77 K N 0.802 121.248 120.400 0.077 0.000 2.057 77 K HA -0.085 4.234 4.320 -0.003 0.000 0.207 77 K C 2.175 178.802 176.600 0.045 0.000 1.049 77 K CA 1.066 57.380 56.287 0.046 0.000 0.931 77 K CB -0.268 32.242 32.500 0.017 0.000 0.714 77 K HN 0.229 nan 8.250 nan 0.000 0.440 78 L N 1.469 122.723 121.223 0.051 0.000 1.994 78 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 78 L C 1.983 178.861 176.870 0.013 0.000 1.071 78 L CA 1.634 56.491 54.840 0.030 0.000 0.745 78 L CB -0.374 41.707 42.059 0.038 0.000 0.892 78 L HN 0.207 nan 8.230 nan 0.000 0.431 79 L N -1.714 119.520 121.223 0.018 0.000 2.072 79 L HA -0.199 4.139 4.340 -0.003 0.000 0.205 79 L C 2.591 179.504 176.870 0.070 0.000 1.079 79 L CA 1.067 55.899 54.840 -0.014 0.000 0.752 79 L CB -0.740 41.291 42.059 -0.047 0.000 0.906 79 L HN 0.360 nan 8.230 nan 0.000 0.436 80 C N 0.221 119.573 119.300 0.086 0.000 2.425 80 C HA -0.101 4.358 4.460 -0.003 0.000 0.277 80 C C 2.910 177.933 174.990 0.055 0.000 1.280 80 C CA 0.853 59.915 59.018 0.073 0.000 1.744 80 C CB -1.547 26.229 27.740 0.061 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.437 109.265 108.800 0.046 0.000 2.446 81 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.217 81 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.217 81 G C 1.556 176.489 174.900 0.055 0.000 1.168 81 G CA 0.693 45.816 45.100 0.038 0.000 0.771 81 G HN 0.519 nan 8.290 nan 0.000 0.551 82 L N -0.104 121.161 121.223 0.070 0.000 2.017 82 L HA -0.008 4.331 4.340 -0.003 0.000 0.208 82 L C 2.929 179.913 176.870 0.189 0.000 1.073 82 L CA 0.620 55.537 54.840 0.128 0.000 0.745 82 L CB -0.389 41.734 42.059 0.108 0.000 0.894 82 L HN 0.183 nan 8.230 nan 0.000 0.432 83 L N -0.634 120.693 121.223 0.173 0.000 2.083 83 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 83 L C 2.847 179.748 176.870 0.053 0.000 1.083 83 L CA 1.081 56.008 54.840 0.146 0.000 0.752 83 L CB -0.769 41.374 42.059 0.140 0.000 0.899 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 A N -0.113 122.731 122.820 0.039 0.000 1.855 84 A HA -0.251 4.067 4.320 -0.003 0.000 0.215 84 A C 2.300 179.889 177.584 0.007 0.000 1.191 84 A CA 1.842 53.883 52.037 0.007 0.000 0.613 84 A CB -0.523 18.479 19.000 0.004 0.000 0.829 84 A HN 0.447 nan 8.150 nan 0.000 0.442 85 E N -1.041 119.175 120.200 0.028 0.000 2.072 85 E HA -0.196 4.153 4.350 -0.003 0.000 0.191 85 E C 2.187 178.797 176.600 0.016 0.000 0.985 85 E CA 0.948 57.363 56.400 0.025 0.000 0.801 85 E CB 0.020 29.745 29.700 0.041 0.000 0.750 85 E HN 0.321 nan 8.360 nan 0.000 0.452 86 R N -0.231 120.287 120.500 0.029 0.000 2.112 86 R HA 0.119 4.457 4.340 -0.003 0.000 0.216 86 R C 2.154 178.372 176.300 -0.136 0.000 1.080 86 R CA 0.622 56.707 56.100 -0.024 0.000 0.996 86 R CB -0.152 30.181 30.300 0.055 0.000 0.902 86 R HN 0.285 nan 8.270 nan 0.000 0.449 87 L N 0.695 121.838 121.223 -0.134 0.000 2.693 87 L HA 0.264 4.602 4.340 -0.003 0.000 0.235 87 L C -0.152 176.665 176.870 -0.089 0.000 1.127 87 L CA -0.305 54.441 54.840 -0.156 0.000 0.914 87 L CB 0.226 42.173 42.059 -0.188 0.000 1.193 87 L HN -0.056 nan 8.230 nan 0.000 0.502 88 R N 0.412 120.877 120.500 -0.058 0.000 3.531 88 R HA -0.130 4.208 4.340 -0.003 0.000 0.280 88 R C -0.474 175.794 176.300 -0.054 0.000 1.130 88 R CA 0.668 56.739 56.100 -0.047 0.000 0.757 88 R CB -3.072 27.199 30.300 -0.047 0.000 1.218 88 R HN 0.358 nan 8.270 nan 0.000 0.454 89 I N 0.738 121.277 120.570 -0.053 0.000 2.331 89 I HA 0.134 4.303 4.170 -0.003 0.000 0.292 89 I C 0.754 176.825 176.117 -0.077 0.000 0.998 89 I CA -0.443 60.815 61.300 -0.070 0.000 1.267 89 I CB 1.606 39.569 38.000 -0.063 0.000 1.386 89 I HN -0.052 nan 8.210 nan 0.000 0.476 90 S N 7.872 123.507 115.700 -0.108 0.000 2.533 90 S HA 0.067 4.535 4.470 -0.003 0.000 0.282 90 S C -1.477 173.043 174.600 -0.135 0.000 1.304 90 S CA -0.800 57.333 58.200 -0.112 0.000 1.063 90 S CB 0.811 63.931 63.200 -0.133 0.000 0.881 90 S HN 0.469 nan 8.310 nan 0.000 0.493 91 P HA -0.154 nan 4.420 nan 0.000 0.217 91 P C 0.823 178.048 177.300 -0.124 0.000 1.148 91 P CA 1.034 64.091 63.100 -0.071 0.000 0.828 91 P CB -0.013 31.672 31.700 -0.026 0.000 0.783 92 D N -1.598 118.707 120.400 -0.158 0.000 2.336 92 D HA -0.076 4.562 4.640 -0.003 0.000 0.229 92 D C 0.941 176.941 176.300 -0.500 0.000 1.061 92 D CA 0.380 54.265 54.000 -0.192 0.000 0.875 92 D CB -0.557 40.183 40.800 -0.099 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N -0.032 120.063 120.500 -0.674 0.000 2.662 93 R HA 0.322 4.661 4.340 -0.003 0.000 0.396 93 R C -0.842 174.917 176.300 -0.902 0.000 1.096 93 R CA -0.251 55.050 56.100 -1.333 0.000 1.081 93 R CB 1.464 31.259 30.300 -0.843 0.000 1.382 93 R HN -0.003 nan 8.270 nan 0.000 0.580 94 V N 1.164 120.779 119.914 -0.498 0.000 2.588 94 V HA 0.403 4.522 4.120 -0.003 0.000 0.304 94 V C -1.044 175.052 176.094 0.003 0.000 1.042 94 V CA -0.905 61.308 62.300 -0.146 0.000 0.877 94 V CB 1.795 33.601 31.823 -0.029 0.000 0.996 94 V HN 0.063 nan 8.190 nan 0.000 0.425 95 Y N 4.165 124.595 120.300 0.216 0.000 2.429 95 Y HA 0.721 5.270 4.550 -0.002 0.000 0.342 95 Y C -0.011 175.924 175.900 0.059 0.000 1.004 95 Y CA -1.568 56.625 58.100 0.155 0.000 1.075 95 Y CB 1.930 40.478 38.460 0.147 0.000 1.214 95 Y HN 0.441 nan 8.280 nan 0.000 0.455 96 I N 3.037 123.709 120.570 0.169 0.000 2.447 96 I HA 0.331 4.499 4.170 -0.003 0.000 0.287 96 I C -0.917 175.018 176.117 -0.303 0.000 1.023 96 I CA -0.668 60.577 61.300 -0.091 0.000 1.083 96 I CB 1.580 39.480 38.000 -0.166 0.000 1.245 96 I HN 0.545 nan 8.210 nan 0.000 0.434 97 N N 5.410 123.926 118.700 -0.307 0.000 2.434 97 N HA 0.389 5.127 4.740 -0.003 0.000 0.272 97 N C -1.440 173.692 175.510 -0.630 0.000 1.040 97 N CA -0.390 52.412 53.050 -0.413 0.000 0.956 97 N CB 0.824 39.135 38.487 -0.293 0.000 1.108 97 N HN 0.402 nan 8.380 nan 0.000 0.481 98 Y N 1.872 121.962 120.300 -0.351 0.000 2.330 98 Y HA 0.347 4.895 4.550 -0.003 0.000 0.336 98 Y C -0.716 174.901 175.900 -0.471 0.000 1.036 98 Y CA -0.598 57.355 58.100 -0.246 0.000 1.125 98 Y CB 0.840 39.260 38.460 -0.067 0.000 1.194 98 Y HN 0.441 nan 8.280 nan 0.000 0.469 99 Y N 1.442 121.727 120.300 -0.025 0.000 2.338 99 Y HA 0.205 4.754 4.550 -0.001 0.000 0.333 99 Y C -0.548 175.369 175.900 0.029 0.000 0.968 99 Y CA -1.405 56.657 58.100 -0.064 0.000 1.123 99 Y CB 1.400 39.694 38.460 -0.277 0.000 1.165 99 Y HN 0.506 nan 8.280 nan 0.000 0.452 100 D N 4.496 124.998 120.400 0.170 0.000 2.411 100 D HA 0.189 4.827 4.640 -0.003 0.000 0.225 100 D C -0.545 175.834 176.300 0.131 0.000 1.156 100 D CA -0.129 53.945 54.000 0.124 0.000 0.874 100 D CB 0.497 41.343 40.800 0.076 0.000 1.034 100 D HN 0.328 nan 8.370 nan 0.000 0.502 101 M N 2.538 122.218 119.600 0.133 0.000 2.216 101 M HA 0.170 4.648 4.480 -0.003 0.000 0.356 101 M C 0.596 176.942 176.300 0.075 0.000 1.205 101 M CA -0.522 54.852 55.300 0.123 0.000 1.122 101 M CB 0.743 33.425 32.600 0.136 0.000 1.571 101 M HN 0.290 nan 8.290 nan 0.000 0.464 102 N N 1.478 120.223 118.700 0.076 0.000 2.483 102 N HA 0.119 4.857 4.740 -0.003 0.000 0.264 102 N C 0.686 176.240 175.510 0.075 0.000 1.197 102 N CA 0.270 53.357 53.050 0.062 0.000 0.927 102 N CB 1.238 39.762 38.487 0.061 0.000 1.065 102 N HN 0.744 nan 8.380 nan 0.000 0.461 103 A N 4.190 127.052 122.820 0.070 0.000 1.986 103 A HA -0.165 4.154 4.320 -0.003 0.000 0.220 103 A C 2.026 179.706 177.584 0.161 0.000 1.171 103 A CA 2.050 54.161 52.037 0.123 0.000 0.640 103 A CB -0.724 18.345 19.000 0.115 0.000 0.811 103 A HN 0.802 nan 8.150 nan 0.000 0.451 104 A N -0.579 122.306 122.820 0.109 0.000 2.121 104 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 104 A C 1.423 179.061 177.584 0.090 0.000 1.154 104 A CA 1.327 53.420 52.037 0.093 0.000 0.679 104 A CB -0.329 18.711 19.000 0.065 0.000 0.795 104 A HN 0.495 nan 8.150 nan 0.000 0.458 105 N N -0.441 118.317 118.700 0.096 0.000 2.251 105 N HA 0.197 4.936 4.740 -0.003 0.000 0.217 105 N C -0.862 174.710 175.510 0.103 0.000 1.124 105 N CA 0.296 53.396 53.050 0.084 0.000 0.843 105 N CB 1.064 39.595 38.487 0.073 0.000 1.024 105 N HN 0.139 nan 8.380 nan 0.000 0.501 106 V N 0.253 120.263 119.914 0.161 0.000 2.409 106 V HA 0.574 4.692 4.120 -0.003 0.000 0.290 106 V C 0.600 176.838 176.094 0.240 0.000 1.017 106 V CA -1.167 61.266 62.300 0.221 0.000 0.841 106 V CB 1.404 33.419 31.823 0.320 0.000 1.003 106 V HN 0.102 nan 8.190 nan 0.000 0.426 107 G N 3.100 111.994 108.800 0.155 0.000 2.420 107 G HA2 0.531 4.489 3.960 -0.003 0.000 0.284 107 G HA3 0.531 4.489 3.960 -0.003 0.000 0.284 107 G C -1.460 173.544 174.900 0.174 0.000 1.177 107 G CA -0.295 44.867 45.100 0.103 0.000 0.841 107 G HN 0.844 nan 8.290 nan 0.000 0.527 108 W N 2.077 123.268 121.300 -0.182 0.000 3.818 108 W HA 0.382 5.041 4.660 -0.002 0.000 0.283 108 W C -0.097 176.301 176.519 -0.201 0.000 1.265 108 W CA -0.905 56.318 57.345 -0.203 0.000 1.226 108 W CB 0.426 29.643 29.460 -0.405 0.000 1.281 108 W HN 0.808 nan 8.180 nan 0.000 0.539 109 N N 4.802 122.977 118.700 -0.876 0.000 2.725 109 N HA -0.327 4.411 4.740 -0.003 0.000 0.251 109 N C 0.267 175.484 175.510 -0.488 0.000 1.031 109 N CA 1.611 54.097 53.050 -0.940 0.000 0.720 109 N CB -1.026 36.405 38.487 -1.759 0.000 0.930 109 N HN 0.905 nan 8.380 nan 0.000 0.543 110 N N -2.002 116.521 118.700 -0.295 0.000 2.909 110 N HA -0.212 4.526 4.740 -0.003 0.000 0.242 110 N C -0.484 174.945 175.510 -0.135 0.000 0.975 110 N CA 1.102 54.043 53.050 -0.181 0.000 0.921 110 N CB -0.810 37.575 38.487 -0.170 0.000 1.112 110 N HN 0.488 nan 8.380 nan 0.000 0.581 111 S N -1.870 113.745 115.700 -0.142 0.000 3.070 111 S HA 0.725 5.193 4.470 -0.003 0.000 0.320 111 S C -0.783 173.782 174.600 -0.058 0.000 1.215 111 S CA 0.130 58.279 58.200 -0.085 0.000 0.956 111 S CB 1.324 64.474 63.200 -0.084 0.000 1.337 111 S HN 0.275 nan 8.310 nan 0.000 0.639 112 T N -1.006 113.532 114.554 -0.026 0.000 2.883 112 T HA 0.642 4.991 4.350 -0.003 0.000 0.284 112 T C 0.005 174.705 174.700 0.000 0.000 1.041 112 T CA -0.414 61.691 62.100 0.008 0.000 1.007 112 T CB 0.470 69.381 68.868 0.072 0.000 1.220 112 T HN 0.327 nan 8.240 nan 0.000 0.552 113 F N 1.034 121.061 119.950 0.128 0.000 2.780 113 F HA 0.468 4.994 4.527 -0.002 0.000 0.299 113 F C 1.975 177.808 175.800 0.055 0.000 1.146 113 F CA 0.036 58.092 58.000 0.093 0.000 1.428 113 F CB -0.709 38.302 39.000 0.018 0.000 1.115 113 F HN 0.814 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.937 122.820 0.196 0.000 2.254 114 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 114 A CA 0.000 52.112 52.037 0.125 0.000 0.836 114 A CB 0.000 19.054 19.000 0.090 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486