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 1gcz_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 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 1 P CB 0.000 31.674 31.700 -0.042 0.000 0.726 2 M N 2.072 121.734 119.600 0.103 0.000 2.204 2 M HA 0.634 5.114 4.480 -0.001 0.000 0.293 2 M C -2.041 174.403 176.300 0.239 0.000 0.994 2 M CA -0.647 54.731 55.300 0.130 0.000 0.925 2 M CB 1.645 34.279 32.600 0.057 0.000 1.577 2 M HN 0.409 nan 8.290 nan 0.000 0.439 3 F N 6.830 126.808 119.950 0.047 0.000 2.493 3 F HA 0.679 5.205 4.527 -0.001 0.000 0.329 3 F C -1.584 174.247 175.800 0.050 0.000 1.126 3 F CA -0.856 57.167 58.000 0.039 0.000 0.937 3 F CB 1.066 40.056 39.000 -0.016 0.000 1.146 3 F HN 0.369 nan 8.300 nan 0.000 0.442 4 I N 7.006 127.105 120.570 -0.785 0.000 2.509 4 I HA 0.517 4.686 4.170 -0.001 0.000 0.293 4 I C -0.997 174.583 176.117 -0.894 0.000 1.020 4 I CA -1.027 59.898 61.300 -0.625 0.000 1.088 4 I CB 1.486 39.307 38.000 -0.298 0.000 1.267 4 I HN 0.283 nan 8.210 nan 0.000 0.430 5 V N 5.636 125.213 119.914 -0.561 0.000 2.483 5 V HA 0.443 4.563 4.120 -0.001 0.000 0.297 5 V C -0.220 175.771 176.094 -0.173 0.000 1.027 5 V CA -0.726 61.395 62.300 -0.298 0.000 0.855 5 V CB 2.038 33.842 31.823 -0.031 0.000 0.995 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 N N 2.245 120.875 118.700 -0.115 0.000 2.342 6 N HA 0.658 5.397 4.740 -0.001 0.000 0.293 6 N C -0.723 174.777 175.510 -0.016 0.000 1.026 6 N CA -0.200 52.802 53.050 -0.079 0.000 0.857 6 N CB 2.572 41.016 38.487 -0.073 0.000 1.256 6 N HN 0.723 nan 8.380 nan 0.000 0.484 7 T N -0.026 114.524 114.554 -0.006 0.000 2.853 7 T HA 0.191 4.541 4.350 -0.001 0.000 0.311 7 T C 0.110 174.812 174.700 0.003 0.000 1.307 7 T CA -0.669 61.436 62.100 0.008 0.000 1.019 7 T CB 0.802 69.678 68.868 0.013 0.000 1.264 7 T HN 0.578 nan 8.240 nan 0.000 0.497 8 N N 1.801 120.504 118.700 0.004 0.000 2.336 8 N HA 0.077 4.817 4.740 -0.001 0.000 0.189 8 N C 0.428 175.933 175.510 -0.009 0.000 1.113 8 N CA -0.033 53.017 53.050 0.001 0.000 0.858 8 N CB -0.278 38.213 38.487 0.007 0.000 0.970 8 N HN 0.309 nan 8.380 nan 0.000 0.471 9 V N 3.035 122.939 119.914 -0.017 0.000 2.740 9 V HA 0.133 4.252 4.120 -0.001 0.000 0.303 9 V C -1.830 174.249 176.094 -0.025 0.000 1.054 9 V CA -1.038 61.243 62.300 -0.030 0.000 1.106 9 V CB 0.729 32.522 31.823 -0.050 0.000 0.957 9 V HN 0.203 nan 8.190 nan 0.000 0.486 10 P HA 0.142 nan 4.420 nan 0.000 0.272 10 P C 0.524 177.812 177.300 -0.020 0.000 1.223 10 P CA -0.337 62.752 63.100 -0.017 0.000 0.784 10 P CB 0.729 32.419 31.700 -0.016 0.000 0.923 11 R N 2.266 122.762 120.500 -0.007 0.000 2.091 11 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 11 R C 2.019 178.312 176.300 -0.011 0.000 1.136 11 R CA 1.939 58.039 56.100 -0.000 0.000 0.959 11 R CB -0.937 29.372 30.300 0.014 0.000 0.856 11 R HN 0.550 nan 8.270 nan 0.000 0.437 12 A N -0.255 122.558 122.820 -0.012 0.000 2.076 12 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 12 A C 1.917 179.482 177.584 -0.032 0.000 1.160 12 A CA 1.763 53.790 52.037 -0.016 0.000 0.653 12 A CB -0.213 18.779 19.000 -0.012 0.000 0.801 12 A HN 0.378 nan 8.150 nan 0.000 0.455 13 S N -0.762 114.910 115.700 -0.047 0.000 2.593 13 S HA 0.162 4.632 4.470 -0.001 0.000 0.217 13 S C 0.367 174.892 174.600 -0.125 0.000 0.966 13 S CA -0.099 58.056 58.200 -0.075 0.000 0.914 13 S CB -0.033 63.122 63.200 -0.074 0.000 0.776 13 S HN 0.232 nan 8.310 nan 0.000 0.523 14 V N 5.358 125.204 119.914 -0.113 0.000 2.408 14 V HA 0.239 4.359 4.120 -0.001 0.000 0.267 14 V C -1.911 174.122 176.094 -0.101 0.000 1.047 14 V CA -1.903 60.292 62.300 -0.176 0.000 0.937 14 V CB 0.450 32.235 31.823 -0.063 0.000 0.999 14 V HN 0.208 nan 8.190 nan 0.000 0.472 15 P HA 0.219 nan 4.420 nan 0.000 0.275 15 P C -0.544 176.791 177.300 0.059 0.000 1.228 15 P CA -0.577 62.506 63.100 -0.029 0.000 0.786 15 P CB 0.734 32.411 31.700 -0.038 0.000 0.927 16 D N 0.777 121.209 120.400 0.052 0.000 2.525 16 D HA 0.224 4.863 4.640 -0.001 0.000 0.235 16 D C 1.638 177.997 176.300 0.097 0.000 1.137 16 D CA 2.036 56.077 54.000 0.069 0.000 0.868 16 D CB -0.069 40.758 40.800 0.045 0.000 1.180 16 D HN 0.720 nan 8.370 nan 0.000 0.465 17 G N 1.998 110.865 108.800 0.111 0.000 2.195 17 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.246 17 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.246 17 G C 0.986 175.985 174.900 0.165 0.000 0.984 17 G CA 0.228 45.394 45.100 0.110 0.000 0.633 17 G HN 0.468 nan 8.290 nan 0.000 0.525 18 F N 1.115 121.083 119.950 0.030 0.000 2.095 18 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 18 F C 2.460 178.291 175.800 0.051 0.000 1.104 18 F CA 2.253 60.276 58.000 0.039 0.000 1.232 18 F CB -0.447 38.580 39.000 0.045 0.000 0.987 18 F HN 0.165 nan 8.300 nan 0.000 0.475 19 L N -0.302 120.932 121.223 0.018 0.000 2.083 19 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 19 L C 2.565 179.386 176.870 -0.082 0.000 1.083 19 L CA 1.882 56.673 54.840 -0.081 0.000 0.752 19 L CB -1.429 40.643 42.059 0.021 0.000 0.899 19 L HN 0.058 nan 8.230 nan 0.000 0.433 20 S N -1.212 114.472 115.700 -0.026 0.000 2.387 20 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 20 S C 1.918 176.490 174.600 -0.047 0.000 1.026 20 S CA 1.046 59.231 58.200 -0.024 0.000 0.972 20 S CB -0.160 63.042 63.200 0.004 0.000 0.814 20 S HN 0.488 nan 8.310 nan 0.000 0.477 21 E N 1.168 121.339 120.200 -0.048 0.000 2.077 21 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 21 E C 1.967 178.491 176.600 -0.127 0.000 0.989 21 E CA 0.843 57.212 56.400 -0.052 0.000 0.800 21 E CB -0.154 29.552 29.700 0.010 0.000 0.746 21 E HN 0.402 nan 8.360 nan 0.000 0.452 22 L N 0.359 121.436 121.223 -0.243 0.000 2.012 22 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 22 L C 2.679 179.443 176.870 -0.175 0.000 1.073 22 L CA 1.693 56.365 54.840 -0.280 0.000 0.748 22 L CB -0.592 41.247 42.059 -0.365 0.000 0.891 22 L HN 0.234 nan 8.230 nan 0.000 0.431 23 T N -0.455 114.029 114.554 -0.117 0.000 2.652 23 T HA -0.277 4.073 4.350 -0.001 0.000 0.267 23 T C 1.758 176.417 174.700 -0.068 0.000 1.039 23 T CA 1.921 63.978 62.100 -0.072 0.000 1.153 23 T CB -0.302 68.540 68.868 -0.044 0.000 0.863 23 T HN 0.510 nan 8.240 nan 0.000 0.428 24 Q N 0.841 120.605 119.800 -0.060 0.000 2.079 24 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 24 Q C 2.285 178.253 176.000 -0.053 0.000 0.974 24 Q CA 1.113 56.889 55.803 -0.045 0.000 0.840 24 Q CB -0.336 28.384 28.738 -0.030 0.000 0.898 24 Q HN 0.258 nan 8.270 nan 0.000 0.430 25 Q N 0.051 119.808 119.800 -0.071 0.000 2.167 25 Q HA -0.020 4.319 4.340 -0.001 0.000 0.202 25 Q C 2.012 177.955 176.000 -0.095 0.000 0.970 25 Q CA 0.810 56.569 55.803 -0.072 0.000 0.855 25 Q CB -0.140 28.550 28.738 -0.080 0.000 0.911 25 Q HN 0.337 nan 8.270 nan 0.000 0.438 26 L N 0.242 121.382 121.223 -0.138 0.000 2.109 26 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 26 L C 2.150 178.950 176.870 -0.116 0.000 1.086 26 L CA 1.514 56.249 54.840 -0.175 0.000 0.760 26 L CB -1.381 40.555 42.059 -0.206 0.000 0.910 26 L HN 0.087 nan 8.230 nan 0.000 0.437 27 A N -1.049 121.725 122.820 -0.075 0.000 1.877 27 A HA -0.287 4.033 4.320 -0.001 0.000 0.216 27 A C 2.261 179.826 177.584 -0.031 0.000 1.186 27 A CA 1.807 53.817 52.037 -0.045 0.000 0.620 27 A CB -0.540 18.444 19.000 -0.027 0.000 0.822 27 A HN 0.447 nan 8.150 nan 0.000 0.443 28 Q N -0.166 119.619 119.800 -0.026 0.000 2.061 28 Q HA -0.079 4.261 4.340 -0.001 0.000 0.204 28 Q C 2.056 178.061 176.000 0.009 0.000 0.984 28 Q CA 2.451 58.249 55.803 -0.009 0.000 0.846 28 Q CB -0.579 28.154 28.738 -0.009 0.000 0.902 28 Q HN 0.554 nan 8.270 nan 0.000 0.421 29 A N -0.645 122.183 122.820 0.012 0.000 1.930 29 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 29 A C 2.211 179.889 177.584 0.156 0.000 1.175 29 A CA 1.997 54.090 52.037 0.093 0.000 0.627 29 A CB -0.931 18.138 19.000 0.116 0.000 0.815 29 A HN 0.633 nan 8.150 nan 0.000 0.443 30 T N -4.994 109.579 114.554 0.032 0.000 3.057 30 T HA 0.390 4.740 4.350 -0.001 0.000 0.254 30 T C 1.488 176.203 174.700 0.026 0.000 1.094 30 T CA 1.133 63.255 62.100 0.037 0.000 1.088 30 T CB 0.112 68.921 68.868 -0.098 0.000 0.934 30 T HN 1.673 nan 8.240 nan 0.000 0.497 31 G N 1.640 110.445 108.800 0.009 0.000 2.159 31 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.256 31 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.256 31 G C 0.036 174.926 174.900 -0.017 0.000 0.977 31 G CA 0.116 45.216 45.100 -0.000 0.000 0.652 31 G HN 0.608 nan 8.290 nan 0.000 0.531 32 K N 1.077 121.460 120.400 -0.028 0.000 2.098 32 K HA 0.438 4.758 4.320 -0.001 0.000 0.261 32 K C -2.323 174.277 176.600 -0.000 0.000 0.987 32 K CA -1.769 54.495 56.287 -0.037 0.000 0.916 32 K CB 1.487 33.947 32.500 -0.066 0.000 1.039 32 K HN 0.129 nan 8.250 nan 0.000 0.455 33 P HA 0.067 nan 4.420 nan 0.000 0.271 33 P C -2.047 175.298 177.300 0.075 0.000 1.216 33 P CA -1.220 61.928 63.100 0.080 0.000 0.771 33 P CB 0.288 32.085 31.700 0.162 0.000 0.864 34 P HA -0.201 nan 4.420 nan 0.000 0.217 34 P C 1.475 178.762 177.300 -0.022 0.000 1.148 34 P CA 1.603 64.703 63.100 -0.000 0.000 0.828 34 P CB -0.148 31.545 31.700 -0.012 0.000 0.783 35 Q N -1.021 118.746 119.800 -0.055 0.000 2.437 35 Q HA -0.156 4.183 4.340 -0.001 0.000 0.210 35 Q C 0.918 176.720 176.000 -0.330 0.000 0.972 35 Q CA 1.400 57.088 55.803 -0.191 0.000 0.903 35 Q CB -1.018 27.562 28.738 -0.264 0.000 0.967 35 Q HN 0.342 nan 8.270 nan 0.000 0.486 36 Y N 0.254 120.508 120.300 -0.076 0.000 2.458 36 Y HA 0.388 4.938 4.550 -0.001 0.000 0.256 36 Y C 0.631 176.469 175.900 -0.103 0.000 1.159 36 Y CA -0.590 57.433 58.100 -0.129 0.000 1.261 36 Y CB 0.747 39.088 38.460 -0.198 0.000 1.119 36 Y HN -0.041 nan 8.280 nan 0.000 0.524 37 I N 0.978 121.570 120.570 0.037 0.000 2.395 37 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 37 I C 0.117 176.246 176.117 0.021 0.000 1.023 37 I CA -0.484 60.827 61.300 0.018 0.000 1.350 37 I CB 0.955 38.952 38.000 -0.005 0.000 1.409 37 I HN 0.003 nan 8.210 nan 0.000 0.507 38 A N 6.575 129.421 122.820 0.043 0.000 2.342 38 A HA 0.858 5.178 4.320 -0.001 0.000 0.323 38 A C -0.882 176.754 177.584 0.086 0.000 1.125 38 A CA -0.491 51.577 52.037 0.051 0.000 0.785 38 A CB 1.406 20.437 19.000 0.052 0.000 1.221 38 A HN 0.440 nan 8.150 nan 0.000 0.463 39 V N 2.201 122.165 119.914 0.084 0.000 2.789 39 V HA 0.494 4.613 4.120 -0.001 0.000 0.311 39 V C -0.632 175.548 176.094 0.142 0.000 1.073 39 V CA -0.468 61.909 62.300 0.128 0.000 0.921 39 V CB 1.965 33.851 31.823 0.104 0.000 1.009 39 V HN 1.022 nan 8.190 nan 0.000 0.426 40 H N 2.431 121.497 119.070 -0.006 0.000 2.840 40 H HA 0.732 5.288 4.556 -0.001 0.000 0.340 40 H C -1.984 173.328 175.328 -0.027 0.000 1.004 40 H CA -0.550 55.487 56.048 -0.018 0.000 1.288 40 H CB 2.084 31.822 29.762 -0.039 0.000 1.607 40 H HN 0.470 nan 8.280 nan 0.000 0.522 41 V N 6.342 126.376 119.914 0.200 0.000 2.448 41 V HA 0.229 4.349 4.120 -0.001 0.000 0.295 41 V C -0.396 175.732 176.094 0.058 0.000 1.025 41 V CA -0.696 61.664 62.300 0.100 0.000 0.859 41 V CB 1.615 33.587 31.823 0.248 0.000 0.988 41 V HN 0.552 nan 8.190 nan 0.000 0.431 42 V N 7.373 127.248 119.914 -0.064 0.000 2.305 42 V HA 0.395 4.514 4.120 -0.001 0.000 0.275 42 V C -2.177 173.910 176.094 -0.011 0.000 1.020 42 V CA -1.404 60.864 62.300 -0.053 0.000 0.811 42 V CB 1.192 32.914 31.823 -0.167 0.000 1.031 42 V HN 0.703 nan 8.190 nan 0.000 0.439 43 P HA 0.397 nan 4.420 nan 0.000 0.297 43 P C -0.206 177.100 177.300 0.009 0.000 1.307 43 P CA -0.132 62.976 63.100 0.013 0.000 0.773 43 P CB 0.767 32.476 31.700 0.016 0.000 1.265 44 D N -3.000 117.402 120.400 0.004 0.000 2.911 44 D HA -0.121 4.519 4.640 -0.001 0.000 0.227 44 D C -0.120 176.183 176.300 0.005 0.000 1.164 44 D CA 1.037 55.039 54.000 0.004 0.000 0.782 44 D CB -0.867 39.938 40.800 0.008 0.000 1.094 44 D HN 0.387 nan 8.370 nan 0.000 0.425 45 Q N 0.057 119.859 119.800 0.004 0.000 2.299 45 Q HA 0.371 4.711 4.340 -0.001 0.000 0.246 45 Q C 0.433 176.438 176.000 0.009 0.000 0.935 45 Q CA -0.617 55.189 55.803 0.005 0.000 0.887 45 Q CB 1.184 29.923 28.738 0.001 0.000 1.223 45 Q HN 0.265 nan 8.270 nan 0.000 0.439 46 L N 4.449 125.678 121.223 0.010 0.000 2.312 46 L HA 0.293 4.633 4.340 -0.001 0.000 0.287 46 L C -0.649 176.231 176.870 0.017 0.000 1.091 46 L CA 0.594 55.441 54.840 0.012 0.000 0.846 46 L CB -0.459 41.606 42.059 0.011 0.000 1.219 46 L HN 0.595 nan 8.230 nan 0.000 0.439 47 M N 3.632 123.246 119.600 0.023 0.000 2.683 47 M HA 0.951 5.431 4.480 -0.001 0.000 0.274 47 M C -1.218 175.110 176.300 0.046 0.000 1.272 47 M CA -0.850 54.471 55.300 0.034 0.000 0.833 47 M CB 1.893 34.520 32.600 0.044 0.000 1.708 47 M HN 0.367 nan 8.290 nan 0.000 0.463 48 A N 0.997 123.852 122.820 0.058 0.000 2.539 48 A HA 0.915 5.235 4.320 -0.001 0.000 0.296 48 A C -2.269 175.389 177.584 0.123 0.000 1.073 48 A CA -0.526 51.557 52.037 0.078 0.000 0.700 48 A CB 1.985 21.013 19.000 0.046 0.000 1.296 48 A HN 0.805 nan 8.150 nan 0.000 0.405 49 F N 1.228 121.160 119.950 -0.030 0.000 2.539 49 F HA 0.551 5.078 4.527 -0.001 0.000 0.328 49 F C 0.938 176.713 175.800 -0.042 0.000 1.148 49 F CA 0.291 58.258 58.000 -0.055 0.000 0.940 49 F CB 1.795 40.726 39.000 -0.115 0.000 1.194 49 F HN 1.572 nan 8.300 nan 0.000 0.438 50 G N 3.190 112.021 108.800 0.051 0.000 2.179 50 G HA2 0.043 4.003 3.960 -0.001 0.000 0.257 50 G HA3 0.043 4.003 3.960 -0.001 0.000 0.257 50 G C 1.145 176.086 174.900 0.068 0.000 1.010 50 G CA 0.731 45.885 45.100 0.090 0.000 0.736 50 G HN 2.233 nan 8.290 nan 0.000 0.513 51 G N -1.882 106.946 108.800 0.047 0.000 2.176 51 G HA2 0.050 4.010 3.960 -0.001 0.000 0.253 51 G HA3 0.050 4.010 3.960 -0.001 0.000 0.253 51 G C 0.633 175.560 174.900 0.044 0.000 0.979 51 G CA 1.519 46.641 45.100 0.036 0.000 0.641 51 G HN 2.350 nan 8.290 nan 0.000 0.530 52 S N -0.204 115.536 115.700 0.067 0.000 2.549 52 S HA 0.671 5.141 4.470 -0.001 0.000 0.297 52 S C 1.268 175.899 174.600 0.053 0.000 1.115 52 S CA 0.796 59.027 58.200 0.052 0.000 1.059 52 S CB 1.724 64.952 63.200 0.047 0.000 1.046 52 S HN 1.423 nan 8.310 nan 0.000 0.506 53 S N 2.106 117.824 115.700 0.030 0.000 2.614 53 S HA 0.270 4.739 4.470 -0.001 0.000 0.230 53 S C 0.110 174.714 174.600 0.008 0.000 0.952 53 S CA -0.520 57.694 58.200 0.023 0.000 0.949 53 S CB -0.500 62.709 63.200 0.015 0.000 0.786 53 S HN 0.800 nan 8.310 nan 0.000 0.478 54 E N 2.545 122.745 120.200 -0.001 0.000 2.425 54 E HA 0.213 4.563 4.350 -0.001 0.000 0.258 54 E C -2.542 174.037 176.600 -0.035 0.000 1.151 54 E CA -1.846 54.540 56.400 -0.024 0.000 0.958 54 E CB -0.090 29.586 29.700 -0.039 0.000 0.968 54 E HN 0.211 nan 8.360 nan 0.000 0.451 55 P HA -0.110 nan 4.420 nan 0.000 0.263 55 P C -0.815 176.432 177.300 -0.088 0.000 1.175 55 P CA 0.292 63.359 63.100 -0.056 0.000 0.761 55 P CB 0.208 31.872 31.700 -0.060 0.000 0.794 56 C N 1.120 120.381 119.300 -0.064 0.000 3.320 56 C HA 0.947 5.407 4.460 -0.001 0.000 0.335 56 C C -1.206 173.773 174.990 -0.018 0.000 1.430 56 C CA -0.989 57.972 59.018 -0.094 0.000 1.271 56 C CB 1.200 28.915 27.740 -0.042 0.000 1.609 56 C HN 0.663 nan 8.230 nan 0.000 0.457 57 A N 0.762 123.585 122.820 0.005 0.000 2.520 57 A HA 0.838 5.158 4.320 -0.001 0.000 0.298 57 A C -1.612 176.040 177.584 0.114 0.000 1.051 57 A CA -0.445 51.625 52.037 0.055 0.000 0.690 57 A CB 1.120 20.156 19.000 0.061 0.000 1.281 57 A HN 1.108 nan 8.150 nan 0.000 0.402 58 L N 1.681 122.962 121.223 0.097 0.000 2.343 58 L HA 0.549 4.888 4.340 -0.001 0.000 0.278 58 L C -0.835 176.053 176.870 0.029 0.000 0.996 58 L CA -0.473 54.440 54.840 0.121 0.000 0.831 58 L CB 1.517 43.641 42.059 0.109 0.000 1.232 58 L HN 0.854 nan 8.230 nan 0.000 0.413 59 C N 0.882 120.198 119.300 0.026 0.000 2.973 59 C HA 0.900 5.359 4.460 -0.001 0.000 0.329 59 C C 0.027 174.965 174.990 -0.085 0.000 1.327 59 C CA -0.781 58.176 59.018 -0.102 0.000 1.632 59 C CB 2.022 29.740 27.740 -0.036 0.000 2.098 59 C HN 0.841 nan 8.230 nan 0.000 0.469 60 S N 0.407 116.012 115.700 -0.159 0.000 2.541 60 S HA 0.769 5.239 4.470 -0.001 0.000 0.271 60 S C -1.549 173.085 174.600 0.056 0.000 1.133 60 S CA -0.613 57.571 58.200 -0.027 0.000 0.876 60 S CB 1.313 64.579 63.200 0.111 0.000 1.105 60 S HN 0.891 nan 8.310 nan 0.000 0.470 61 L N 2.403 123.691 121.223 0.108 0.000 2.406 61 L HA 0.590 4.930 4.340 -0.001 0.000 0.272 61 L C -1.788 175.200 176.870 0.198 0.000 0.980 61 L CA -0.463 54.541 54.840 0.274 0.000 0.831 61 L CB 1.548 43.804 42.059 0.327 0.000 1.253 61 L HN 0.980 nan 8.230 nan 0.000 0.406 62 H N 2.348 121.526 119.070 0.180 0.000 2.466 62 H HA 0.621 5.177 4.556 -0.001 0.000 0.338 62 H C -0.733 174.642 175.328 0.078 0.000 1.091 62 H CA -0.139 55.991 56.048 0.136 0.000 1.207 62 H CB 2.052 31.811 29.762 -0.006 0.000 1.466 62 H HN 0.488 nan 8.280 nan 0.000 0.493 63 S N 2.377 118.184 115.700 0.178 0.000 2.537 63 S HA 0.439 4.908 4.470 -0.001 0.000 0.270 63 S C -1.122 173.494 174.600 0.028 0.000 1.142 63 S CA -0.798 57.437 58.200 0.058 0.000 0.870 63 S CB 0.781 64.007 63.200 0.043 0.000 1.112 63 S HN 0.553 nan 8.310 nan 0.000 0.466 64 I N 4.287 124.815 120.570 -0.070 0.000 2.294 64 I HA 0.504 4.673 4.170 -0.001 0.000 0.295 64 I C 1.081 177.166 176.117 -0.053 0.000 1.098 64 I CA 0.452 61.705 61.300 -0.078 0.000 1.277 64 I CB -0.094 37.789 38.000 -0.195 0.000 1.434 64 I HN 1.036 nan 8.210 nan 0.000 0.498 65 G N 5.706 114.505 108.800 -0.003 0.000 2.782 65 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 65 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 65 G C 0.264 175.181 174.900 0.029 0.000 1.372 65 G CA -0.625 44.478 45.100 0.004 0.000 0.862 65 G HN 0.606 nan 8.290 nan 0.000 0.547 66 K N -2.223 118.197 120.400 0.034 0.000 3.160 66 K HA -0.164 4.155 4.320 -0.001 0.000 0.280 66 K C 0.358 177.044 176.600 0.144 0.000 1.154 66 K CA 1.674 58.010 56.287 0.082 0.000 0.822 66 K CB -1.647 30.916 32.500 0.106 0.000 1.239 66 K HN 0.932 nan 8.250 nan 0.000 0.489 67 I N 0.224 120.839 120.570 0.075 0.000 2.436 67 I HA 0.684 4.854 4.170 -0.001 0.000 0.289 67 I C 0.936 177.031 176.117 -0.038 0.000 1.010 67 I CA -0.128 61.206 61.300 0.056 0.000 1.098 67 I CB 1.721 39.778 38.000 0.095 0.000 1.266 67 I HN 0.265 nan 8.210 nan 0.000 0.434 68 G N 3.063 111.787 108.800 -0.126 0.000 2.349 68 G HA2 0.416 4.375 3.960 -0.001 0.000 0.294 68 G HA3 0.416 4.375 3.960 -0.001 0.000 0.294 68 G C 0.392 175.183 174.900 -0.181 0.000 1.380 68 G CA -0.082 44.944 45.100 -0.124 0.000 0.811 68 G HN 0.699 nan 8.290 nan 0.000 0.519 69 G N 0.234 108.954 108.800 -0.134 0.000 2.628 69 G HA2 0.111 4.070 3.960 -0.001 0.000 0.217 69 G HA3 0.111 4.070 3.960 -0.001 0.000 0.217 69 G C 2.094 176.889 174.900 -0.175 0.000 1.240 69 G CA 2.974 47.995 45.100 -0.132 0.000 0.792 69 G HN 1.704 nan 8.290 nan 0.000 0.593 70 A N -0.035 122.686 122.820 -0.166 0.000 1.902 70 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 70 A C 2.393 179.802 177.584 -0.291 0.000 1.181 70 A CA 2.106 54.034 52.037 -0.182 0.000 0.623 70 A CB -0.505 18.412 19.000 -0.138 0.000 0.818 70 A HN 0.498 nan 8.150 nan 0.000 0.443 71 Q N -0.283 119.293 119.800 -0.373 0.000 2.124 71 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 71 Q C 1.771 177.147 176.000 -1.040 0.000 0.977 71 Q CA 1.602 57.001 55.803 -0.674 0.000 0.850 71 Q CB -0.195 28.180 28.738 -0.604 0.000 0.901 71 Q HN 0.635 nan 8.270 nan 0.000 0.429 72 N N 0.209 118.459 118.700 -0.750 0.000 2.270 72 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 72 N C 1.405 176.638 175.510 -0.461 0.000 1.016 72 N CA 0.928 53.474 53.050 -0.840 0.000 0.870 72 N CB -0.054 37.955 38.487 -0.798 0.000 0.979 72 N HN 0.188 nan 8.380 nan 0.000 0.431 73 R N -0.047 120.273 120.500 -0.301 0.000 2.092 73 R HA 0.059 4.399 4.340 -0.001 0.000 0.231 73 R C 2.195 178.422 176.300 -0.123 0.000 1.119 73 R CA 0.843 56.861 56.100 -0.137 0.000 0.970 73 R CB -0.282 29.954 30.300 -0.106 0.000 0.864 73 R HN 0.111 nan 8.270 nan 0.000 0.440 74 S N -0.093 115.469 115.700 -0.230 0.000 2.356 74 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 74 S C 1.693 176.269 174.600 -0.040 0.000 1.032 74 S CA 1.147 59.246 58.200 -0.167 0.000 1.005 74 S CB -0.184 62.858 63.200 -0.264 0.000 0.867 74 S HN 0.269 nan 8.310 nan 0.000 0.449 75 Y N 2.036 122.296 120.300 -0.065 0.000 2.165 75 Y HA -0.040 4.510 4.550 -0.001 0.000 0.286 75 Y C 3.007 178.963 175.900 0.093 0.000 1.155 75 Y CA 0.811 58.912 58.100 0.003 0.000 1.164 75 Y CB -1.317 37.163 38.460 0.034 0.000 0.978 75 Y HN 0.224 nan 8.280 nan 0.000 0.513 76 S N -0.254 115.616 115.700 0.283 0.000 2.368 76 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 76 S C 2.072 176.759 174.600 0.145 0.000 1.030 76 S CA 1.374 59.731 58.200 0.262 0.000 0.999 76 S CB -0.210 63.140 63.200 0.249 0.000 0.844 76 S HN 0.418 nan 8.310 nan 0.000 0.459 77 K N 0.822 121.277 120.400 0.091 0.000 2.026 77 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 77 K C 2.205 178.841 176.600 0.060 0.000 1.048 77 K CA 1.212 57.534 56.287 0.059 0.000 0.929 77 K CB -0.312 32.206 32.500 0.029 0.000 0.713 77 K HN 0.244 nan 8.250 nan 0.000 0.439 78 L N 1.566 122.829 121.223 0.066 0.000 1.989 78 L HA -0.178 4.162 4.340 -0.001 0.000 0.211 78 L C 2.012 178.902 176.870 0.032 0.000 1.071 78 L CA 1.650 56.518 54.840 0.046 0.000 0.749 78 L CB -0.435 41.655 42.059 0.051 0.000 0.890 78 L HN 0.217 nan 8.230 nan 0.000 0.431 79 L N -1.495 119.751 121.223 0.039 0.000 2.056 79 L HA -0.240 4.099 4.340 -0.001 0.000 0.207 79 L C 2.633 179.554 176.870 0.086 0.000 1.078 79 L CA 1.308 56.158 54.840 0.016 0.000 0.749 79 L CB -0.833 41.223 42.059 -0.005 0.000 0.901 79 L HN 0.396 nan 8.230 nan 0.000 0.433 80 C N 0.156 119.514 119.300 0.097 0.000 2.425 80 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 80 C C 2.927 177.955 174.990 0.064 0.000 1.280 80 C CA 0.849 59.917 59.018 0.083 0.000 1.744 80 C CB -1.498 26.285 27.740 0.073 0.000 1.989 80 C HN 0.712 nan 8.230 nan 0.000 0.491 81 G N 0.268 109.102 108.800 0.057 0.000 2.446 81 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 81 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 81 G C 1.414 176.352 174.900 0.063 0.000 1.168 81 G CA 0.698 45.826 45.100 0.047 0.000 0.771 81 G HN 0.347 nan 8.290 nan 0.000 0.551 82 L N 0.460 121.734 121.223 0.085 0.000 2.046 82 L HA 0.105 4.444 4.340 -0.001 0.000 0.208 82 L C 2.934 179.917 176.870 0.188 0.000 1.077 82 L CA 1.058 55.984 54.840 0.144 0.000 0.747 82 L CB -0.931 41.218 42.059 0.149 0.000 0.896 82 L HN 0.204 nan 8.230 nan 0.000 0.432 83 L N -1.403 119.923 121.223 0.172 0.000 2.141 83 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 83 L C 2.577 179.473 176.870 0.043 0.000 1.094 83 L CA 1.012 55.937 54.840 0.142 0.000 0.763 83 L CB -0.725 41.419 42.059 0.142 0.000 0.908 83 L HN 0.247 nan 8.230 nan 0.000 0.437 84 A N 0.547 123.388 122.820 0.035 0.000 1.854 84 A HA -0.182 4.138 4.320 -0.001 0.000 0.214 84 A C 2.161 179.742 177.584 -0.005 0.000 1.192 84 A CA 1.500 53.538 52.037 0.002 0.000 0.611 84 A CB -0.365 18.637 19.000 0.003 0.000 0.832 84 A HN 0.481 nan 8.150 nan 0.000 0.442 85 E N -0.585 119.624 120.200 0.015 0.000 2.072 85 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 85 E C 2.146 178.738 176.600 -0.014 0.000 0.982 85 E CA 0.925 57.329 56.400 0.007 0.000 0.803 85 E CB -0.140 29.576 29.700 0.027 0.000 0.755 85 E HN 0.326 nan 8.360 nan 0.000 0.453 86 R N 0.372 120.861 120.500 -0.018 0.000 2.112 86 R HA 0.141 4.480 4.340 -0.001 0.000 0.216 86 R C 2.011 178.172 176.300 -0.232 0.000 1.080 86 R CA 0.716 56.744 56.100 -0.120 0.000 0.996 86 R CB -0.092 30.119 30.300 -0.148 0.000 0.902 86 R HN 0.237 nan 8.270 nan 0.000 0.449 87 L N 0.738 121.840 121.223 -0.202 0.000 2.766 87 L HA 0.293 4.633 4.340 -0.001 0.000 0.242 87 L C -0.081 176.725 176.870 -0.106 0.000 1.136 87 L CA -0.280 54.444 54.840 -0.194 0.000 0.933 87 L CB 0.277 42.213 42.059 -0.205 0.000 1.241 87 L HN -0.011 nan 8.230 nan 0.000 0.522 88 R N 0.641 121.095 120.500 -0.077 0.000 3.525 88 R HA -0.139 4.201 4.340 -0.001 0.000 0.276 88 R C -0.412 175.853 176.300 -0.058 0.000 1.116 88 R CA 0.671 56.736 56.100 -0.058 0.000 0.745 88 R CB -2.637 27.629 30.300 -0.057 0.000 1.185 88 R HN 0.348 nan 8.270 nan 0.000 0.454 89 I N 0.881 121.418 120.570 -0.055 0.000 2.359 89 I HA 0.124 4.294 4.170 -0.001 0.000 0.294 89 I C 0.813 176.885 176.117 -0.075 0.000 0.987 89 I CA -0.384 60.875 61.300 -0.068 0.000 1.225 89 I CB 1.795 39.760 38.000 -0.058 0.000 1.366 89 I HN -0.054 nan 8.210 nan 0.000 0.466 90 S N 7.705 123.341 115.700 -0.107 0.000 2.533 90 S HA 0.080 4.549 4.470 -0.001 0.000 0.282 90 S C -1.555 172.967 174.600 -0.130 0.000 1.304 90 S CA -0.828 57.307 58.200 -0.109 0.000 1.063 90 S CB 0.783 63.906 63.200 -0.129 0.000 0.881 90 S HN 0.466 nan 8.310 nan 0.000 0.493 91 P HA -0.152 nan 4.420 nan 0.000 0.218 91 P C 0.846 178.080 177.300 -0.111 0.000 1.146 91 P CA 1.016 64.079 63.100 -0.062 0.000 0.813 91 P CB -0.031 31.659 31.700 -0.017 0.000 0.778 92 D N -1.422 118.888 120.400 -0.150 0.000 2.336 92 D HA -0.088 4.552 4.640 -0.001 0.000 0.229 92 D C 0.964 176.963 176.300 -0.502 0.000 1.061 92 D CA 0.407 54.294 54.000 -0.189 0.000 0.875 92 D CB -0.546 40.192 40.800 -0.104 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N -0.064 120.043 120.500 -0.656 0.000 2.662 93 R HA 0.325 4.665 4.340 -0.001 0.000 0.396 93 R C -0.865 174.889 176.300 -0.910 0.000 1.096 93 R CA -0.250 55.050 56.100 -1.333 0.000 1.081 93 R CB 1.501 31.296 30.300 -0.841 0.000 1.382 93 R HN -0.009 nan 8.270 nan 0.000 0.580 94 V N 1.310 120.937 119.914 -0.479 0.000 2.588 94 V HA 0.392 4.512 4.120 -0.001 0.000 0.304 94 V C -1.108 175.056 176.094 0.116 0.000 1.042 94 V CA -0.851 61.389 62.300 -0.101 0.000 0.877 94 V CB 1.877 33.696 31.823 -0.007 0.000 0.996 94 V HN 0.076 nan 8.190 nan 0.000 0.425 95 Y N 4.450 124.886 120.300 0.227 0.000 2.393 95 Y HA 0.700 5.249 4.550 -0.001 0.000 0.341 95 Y C -0.061 175.874 175.900 0.060 0.000 0.988 95 Y CA -1.688 56.510 58.100 0.163 0.000 1.078 95 Y CB 1.999 40.549 38.460 0.151 0.000 1.203 95 Y HN 0.446 nan 8.280 nan 0.000 0.453 96 I N 4.019 124.682 120.570 0.154 0.000 2.439 96 I HA 0.297 4.466 4.170 -0.001 0.000 0.285 96 I C -0.766 175.154 176.117 -0.328 0.000 1.021 96 I CA -0.757 60.487 61.300 -0.094 0.000 1.091 96 I CB 1.232 39.124 38.000 -0.180 0.000 1.242 96 I HN 0.466 nan 8.210 nan 0.000 0.439 97 N N 5.669 124.204 118.700 -0.275 0.000 2.444 97 N HA 0.289 5.028 4.740 -0.001 0.000 0.271 97 N C -1.150 174.079 175.510 -0.469 0.000 1.069 97 N CA -0.154 52.686 53.050 -0.350 0.000 0.965 97 N CB 0.855 39.192 38.487 -0.250 0.000 1.092 97 N HN 0.318 nan 8.380 nan 0.000 0.476 98 Y N 1.765 121.948 120.300 -0.195 0.000 2.342 98 Y HA 0.333 4.883 4.550 -0.001 0.000 0.334 98 Y C -0.395 175.342 175.900 -0.272 0.000 1.067 98 Y CA -0.435 57.611 58.100 -0.091 0.000 1.128 98 Y CB 0.856 39.324 38.460 0.012 0.000 1.200 98 Y HN 0.378 nan 8.280 nan 0.000 0.464 99 Y N 1.407 121.709 120.300 0.003 0.000 2.338 99 Y HA 0.218 4.768 4.550 -0.001 0.000 0.333 99 Y C -0.513 175.416 175.900 0.050 0.000 0.968 99 Y CA -1.334 56.741 58.100 -0.042 0.000 1.123 99 Y CB 1.465 39.781 38.460 -0.242 0.000 1.165 99 Y HN 0.494 nan 8.280 nan 0.000 0.452 100 D N 4.668 125.187 120.400 0.198 0.000 2.411 100 D HA 0.187 4.826 4.640 -0.001 0.000 0.225 100 D C -0.499 175.888 176.300 0.144 0.000 1.156 100 D CA -0.181 53.904 54.000 0.141 0.000 0.874 100 D CB 0.568 41.421 40.800 0.087 0.000 1.034 100 D HN 0.338 nan 8.370 nan 0.000 0.502 101 M N 2.494 122.179 119.600 0.141 0.000 2.235 101 M HA 0.199 4.679 4.480 -0.001 0.000 0.351 101 M C 0.453 176.797 176.300 0.073 0.000 1.178 101 M CA -0.549 54.824 55.300 0.122 0.000 1.143 101 M CB 0.388 33.060 32.600 0.120 0.000 1.530 101 M HN 0.303 nan 8.290 nan 0.000 0.461 102 N N 0.606 119.352 118.700 0.076 0.000 2.529 102 N HA 0.345 5.085 4.740 -0.001 0.000 0.278 102 N C 0.906 176.457 175.510 0.070 0.000 1.146 102 N CA 0.050 53.137 53.050 0.061 0.000 0.980 102 N CB 1.224 39.748 38.487 0.062 0.000 1.124 102 N HN 0.712 nan 8.380 nan 0.000 0.458 103 A N 3.210 126.069 122.820 0.065 0.000 1.978 103 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 103 A C 1.999 179.681 177.584 0.164 0.000 1.170 103 A CA 1.888 53.994 52.037 0.116 0.000 0.636 103 A CB -1.061 18.007 19.000 0.114 0.000 0.810 103 A HN 0.798 nan 8.150 nan 0.000 0.448 104 A N -0.474 122.413 122.820 0.112 0.000 2.168 104 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 104 A C 1.438 179.080 177.584 0.097 0.000 1.152 104 A CA 1.201 53.297 52.037 0.099 0.000 0.716 104 A CB -0.587 18.454 19.000 0.069 0.000 0.794 104 A HN 0.699 nan 8.150 nan 0.000 0.465 105 N N -0.750 118.011 118.700 0.101 0.000 2.251 105 N HA 0.256 4.995 4.740 -0.001 0.000 0.217 105 N C -1.125 174.449 175.510 0.105 0.000 1.124 105 N CA -0.166 52.937 53.050 0.088 0.000 0.843 105 N CB 1.010 39.542 38.487 0.077 0.000 1.024 105 N HN 0.136 nan 8.380 nan 0.000 0.501 106 V N 0.843 120.858 119.914 0.167 0.000 2.409 106 V HA 0.487 4.606 4.120 -0.001 0.000 0.290 106 V C 0.491 176.751 176.094 0.276 0.000 1.017 106 V CA -1.004 61.435 62.300 0.231 0.000 0.841 106 V CB 1.324 33.338 31.823 0.319 0.000 1.003 106 V HN 0.108 nan 8.190 nan 0.000 0.426 107 G N 3.201 112.111 108.800 0.184 0.000 2.395 107 G HA2 0.539 4.499 3.960 -0.001 0.000 0.283 107 G HA3 0.539 4.499 3.960 -0.001 0.000 0.283 107 G C -1.483 173.551 174.900 0.223 0.000 1.178 107 G CA -0.315 44.867 45.100 0.136 0.000 0.837 107 G HN 0.818 nan 8.290 nan 0.000 0.518 108 W N 2.150 123.370 121.300 -0.133 0.000 3.645 108 W HA 0.397 5.057 4.660 -0.000 0.000 0.285 108 W C -0.107 176.305 176.519 -0.177 0.000 1.266 108 W CA -0.930 56.325 57.345 -0.150 0.000 1.212 108 W CB 0.507 29.805 29.460 -0.270 0.000 1.306 108 W HN 0.807 nan 8.180 nan 0.000 0.552 109 N N 4.794 122.899 118.700 -0.991 0.000 2.705 109 N HA -0.332 4.407 4.740 -0.001 0.000 0.255 109 N C 0.355 175.558 175.510 -0.513 0.000 1.008 109 N CA 1.558 54.005 53.050 -1.005 0.000 0.742 109 N CB -0.947 36.434 38.487 -1.844 0.000 0.906 109 N HN 0.894 nan 8.380 nan 0.000 0.541 110 N N -1.937 116.577 118.700 -0.310 0.000 2.900 110 N HA -0.243 4.497 4.740 -0.001 0.000 0.240 110 N C -0.348 175.073 175.510 -0.148 0.000 0.953 110 N CA 1.265 54.199 53.050 -0.192 0.000 0.950 110 N CB -0.717 37.661 38.487 -0.182 0.000 1.102 110 N HN 0.512 nan 8.380 nan 0.000 0.593 111 S N -1.951 113.651 115.700 -0.163 0.000 3.121 111 S HA 0.745 5.215 4.470 -0.001 0.000 0.324 111 S C -0.610 173.947 174.600 -0.073 0.000 1.192 111 S CA 0.178 58.317 58.200 -0.103 0.000 0.937 111 S CB 1.360 64.494 63.200 -0.109 0.000 1.336 111 S HN 0.279 nan 8.310 nan 0.000 0.664 112 T N -1.208 113.318 114.554 -0.047 0.000 2.773 112 T HA 0.627 4.977 4.350 -0.001 0.000 0.278 112 T C -0.180 174.491 174.700 -0.049 0.000 1.011 112 T CA -0.422 61.675 62.100 -0.005 0.000 1.014 112 T CB 0.379 69.289 68.868 0.071 0.000 1.293 112 T HN 0.329 nan 8.240 nan 0.000 0.554 113 F N 0.987 121.005 119.950 0.114 0.000 2.811 113 F HA 0.544 5.070 4.527 -0.000 0.000 0.301 113 F C 1.622 177.452 175.800 0.050 0.000 1.151 113 F CA -0.058 57.991 58.000 0.082 0.000 1.412 113 F CB -0.416 38.597 39.000 0.022 0.000 1.113 113 F HN 0.793 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.918 122.820 0.163 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.100 52.037 0.106 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