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 3dji_1_A 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 0.000 177.330 177.300 0.049 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 2 M N 0.243 119.906 119.600 0.106 0.000 2.433 2 M HA 0.800 5.279 4.480 -0.003 0.000 0.290 2 M C -1.919 174.524 176.300 0.238 0.000 1.173 2 M CA -0.651 54.728 55.300 0.132 0.000 0.905 2 M CB 2.875 35.517 32.600 0.070 0.000 1.692 2 M HN 0.235 nan 8.290 nan 0.000 0.462 3 F N 4.193 124.162 119.950 0.032 0.000 2.518 3 F HA 0.811 5.337 4.527 -0.001 0.000 0.323 3 F C -1.895 173.928 175.800 0.039 0.000 1.129 3 F CA -1.246 56.767 58.000 0.022 0.000 0.920 3 F CB 1.403 40.386 39.000 -0.028 0.000 1.160 3 F HN 0.644 nan 8.300 nan 0.000 0.440 4 I N 6.549 126.793 120.570 -0.543 0.000 2.465 4 I HA 0.528 4.696 4.170 -0.003 0.000 0.291 4 I C -1.232 174.446 176.117 -0.733 0.000 1.014 4 I CA -1.159 59.847 61.300 -0.490 0.000 1.093 4 I CB 2.067 39.920 38.000 -0.245 0.000 1.267 4 I HN 0.237 nan 8.210 nan 0.000 0.431 5 V N 5.479 125.063 119.914 -0.549 0.000 2.444 5 V HA 0.405 4.523 4.120 -0.003 0.000 0.294 5 V C -0.436 175.526 176.094 -0.220 0.000 1.022 5 V CA -0.706 61.374 62.300 -0.366 0.000 0.850 5 V CB 1.759 33.467 31.823 -0.193 0.000 0.992 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 N N 2.538 121.150 118.700 -0.148 0.000 2.417 6 N HA 0.598 5.336 4.740 -0.003 0.000 0.274 6 N C -0.619 174.871 175.510 -0.033 0.000 0.987 6 N CA -0.161 52.831 53.050 -0.096 0.000 0.912 6 N CB 2.469 40.909 38.487 -0.079 0.000 1.177 6 N HN 0.711 nan 8.380 nan 0.000 0.490 7 T N 0.022 114.562 114.554 -0.022 0.000 2.868 7 T HA 0.210 4.559 4.350 -0.003 0.000 0.306 7 T C 0.245 174.944 174.700 -0.003 0.000 1.224 7 T CA -0.672 61.426 62.100 -0.004 0.000 1.012 7 T CB 0.816 69.679 68.868 -0.008 0.000 1.221 7 T HN 0.541 nan 8.240 nan 0.000 0.499 8 N N 1.457 120.158 118.700 0.001 0.000 2.336 8 N HA 0.053 4.791 4.740 -0.003 0.000 0.189 8 N C 0.840 176.345 175.510 -0.009 0.000 1.113 8 N CA 0.308 53.358 53.050 0.001 0.000 0.858 8 N CB -0.771 37.721 38.487 0.009 0.000 0.970 8 N HN 0.522 nan 8.380 nan 0.000 0.471 9 V N -1.880 118.023 119.914 -0.019 0.000 2.740 9 V HA 0.375 4.493 4.120 -0.003 0.000 0.303 9 V C -2.462 173.618 176.094 -0.023 0.000 1.054 9 V CA -1.935 60.347 62.300 -0.029 0.000 1.106 9 V CB 0.026 31.820 31.823 -0.048 0.000 0.957 9 V HN -0.093 nan 8.190 nan 0.000 0.486 10 P HA 0.181 nan 4.420 nan 0.000 0.267 10 P C 0.461 177.752 177.300 -0.016 0.000 1.200 10 P CA -0.212 62.879 63.100 -0.015 0.000 0.772 10 P CB 0.499 32.190 31.700 -0.015 0.000 0.855 11 R N 4.044 124.542 120.500 -0.004 0.000 2.091 11 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 11 R C 1.878 178.177 176.300 -0.003 0.000 1.136 11 R CA 2.366 58.468 56.100 0.004 0.000 0.959 11 R CB -1.580 28.728 30.300 0.014 0.000 0.856 11 R HN 0.510 nan 8.270 nan 0.000 0.437 12 A N -0.774 122.042 122.820 -0.007 0.000 2.070 12 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 12 A C 2.052 179.622 177.584 -0.024 0.000 1.159 12 A CA 1.784 53.815 52.037 -0.010 0.000 0.656 12 A CB -0.439 18.556 19.000 -0.009 0.000 0.800 12 A HN 0.415 nan 8.150 nan 0.000 0.453 13 S N -0.811 114.867 115.700 -0.037 0.000 2.562 13 S HA 0.122 4.590 4.470 -0.003 0.000 0.221 13 S C 0.465 175.004 174.600 -0.102 0.000 0.975 13 S CA 0.024 58.187 58.200 -0.063 0.000 0.918 13 S CB -0.035 63.126 63.200 -0.065 0.000 0.772 13 S HN 0.237 nan 8.310 nan 0.000 0.531 14 V N 4.506 124.370 119.914 -0.083 0.000 2.389 14 V HA 0.228 4.346 4.120 -0.003 0.000 0.264 14 V C -2.274 173.782 176.094 -0.064 0.000 1.049 14 V CA -1.971 60.258 62.300 -0.118 0.000 0.932 14 V CB 0.319 32.132 31.823 -0.017 0.000 1.011 14 V HN 0.115 nan 8.190 nan 0.000 0.475 15 P HA 0.142 nan 4.420 nan 0.000 0.269 15 P C -0.823 176.523 177.300 0.077 0.000 1.215 15 P CA -0.365 62.725 63.100 -0.017 0.000 0.780 15 P CB 0.383 32.066 31.700 -0.028 0.000 0.898 16 D N 0.916 121.353 120.400 0.062 0.000 2.371 16 D HA 0.395 5.034 4.640 -0.003 0.000 0.256 16 D C 1.425 177.785 176.300 0.100 0.000 1.193 16 D CA 0.423 54.468 54.000 0.076 0.000 0.881 16 D CB -0.298 40.531 40.800 0.048 0.000 1.143 16 D HN 0.653 nan 8.370 nan 0.000 0.473 17 G N 1.362 110.233 108.800 0.119 0.000 2.176 17 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.232 17 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.232 17 G C 0.730 175.726 174.900 0.159 0.000 0.986 17 G CA -0.002 45.163 45.100 0.109 0.000 0.643 17 G HN 0.438 nan 8.290 nan 0.000 0.522 18 F N 1.051 121.022 119.950 0.036 0.000 2.126 18 F HA 0.069 4.594 4.527 -0.003 0.000 0.299 18 F C 2.369 178.204 175.800 0.059 0.000 1.096 18 F CA 2.274 60.301 58.000 0.046 0.000 1.255 18 F CB -0.330 38.699 39.000 0.049 0.000 0.997 18 F HN 0.180 nan 8.300 nan 0.000 0.479 19 L N -0.560 120.666 121.223 0.004 0.000 2.046 19 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 19 L C 2.830 179.651 176.870 -0.083 0.000 1.077 19 L CA 1.964 56.752 54.840 -0.087 0.000 0.747 19 L CB -1.454 40.617 42.059 0.019 0.000 0.896 19 L HN 0.213 nan 8.230 nan 0.000 0.432 20 S N -0.914 114.770 115.700 -0.027 0.000 2.382 20 S HA -0.241 4.227 4.470 -0.003 0.000 0.228 20 S C 2.047 176.621 174.600 -0.044 0.000 1.027 20 S CA 1.491 59.678 58.200 -0.021 0.000 0.991 20 S CB -0.159 63.044 63.200 0.005 0.000 0.823 20 S HN 0.500 nan 8.310 nan 0.000 0.469 21 E N 0.306 120.475 120.200 -0.052 0.000 2.038 21 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 21 E C 2.096 178.621 176.600 -0.125 0.000 1.000 21 E CA 1.520 57.886 56.400 -0.056 0.000 0.803 21 E CB -0.250 29.447 29.700 -0.006 0.000 0.750 21 E HN 0.535 nan 8.360 nan 0.000 0.448 22 L N 0.331 121.403 121.223 -0.252 0.000 2.083 22 L HA -0.191 4.147 4.340 -0.003 0.000 0.209 22 L C 2.614 179.397 176.870 -0.144 0.000 1.083 22 L CA 1.440 56.127 54.840 -0.256 0.000 0.752 22 L CB -0.500 41.358 42.059 -0.335 0.000 0.899 22 L HN 0.248 nan 8.230 nan 0.000 0.433 23 T N -1.316 113.179 114.554 -0.098 0.000 2.674 23 T HA -0.209 4.139 4.350 -0.003 0.000 0.265 23 T C 1.921 176.588 174.700 -0.054 0.000 1.039 23 T CA 1.070 63.136 62.100 -0.057 0.000 1.150 23 T CB -0.149 68.698 68.868 -0.035 0.000 0.864 23 T HN 0.268 nan 8.240 nan 0.000 0.427 24 Q N 0.835 120.606 119.800 -0.049 0.000 2.061 24 Q HA -0.099 4.240 4.340 -0.003 0.000 0.204 24 Q C 2.602 178.579 176.000 -0.038 0.000 0.984 24 Q CA 1.349 57.131 55.803 -0.034 0.000 0.846 24 Q CB -0.411 28.313 28.738 -0.024 0.000 0.902 24 Q HN 0.528 nan 8.270 nan 0.000 0.421 25 Q N 0.175 119.943 119.800 -0.053 0.000 2.079 25 Q HA -0.038 4.301 4.340 -0.003 0.000 0.200 25 Q C 2.342 178.305 176.000 -0.063 0.000 0.974 25 Q CA 0.822 56.594 55.803 -0.052 0.000 0.840 25 Q CB -0.260 28.440 28.738 -0.064 0.000 0.898 25 Q HN 0.390 nan 8.270 nan 0.000 0.430 26 L N 0.099 121.261 121.223 -0.102 0.000 2.201 26 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 26 L C 2.402 179.234 176.870 -0.063 0.000 1.105 26 L CA 0.763 55.530 54.840 -0.121 0.000 0.775 26 L CB -0.541 41.419 42.059 -0.164 0.000 0.913 26 L HN 0.108 nan 8.230 nan 0.000 0.440 27 A N -0.333 122.462 122.820 -0.043 0.000 1.858 27 A HA -0.288 4.031 4.320 -0.003 0.000 0.216 27 A C 2.271 179.852 177.584 -0.004 0.000 1.190 27 A CA 1.904 53.929 52.037 -0.021 0.000 0.617 27 A CB -0.585 18.405 19.000 -0.017 0.000 0.827 27 A HN 0.468 nan 8.150 nan 0.000 0.443 28 Q N -0.605 119.194 119.800 -0.003 0.000 2.050 28 Q HA -0.123 4.216 4.340 -0.003 0.000 0.202 28 Q C 2.244 178.264 176.000 0.032 0.000 0.980 28 Q CA 1.630 57.438 55.803 0.009 0.000 0.840 28 Q CB -0.355 28.386 28.738 0.004 0.000 0.898 28 Q HN 0.577 nan 8.270 nan 0.000 0.424 29 A N 0.449 123.300 122.820 0.051 0.000 1.883 29 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 29 A C 2.252 179.974 177.584 0.229 0.000 1.186 29 A CA 2.379 54.500 52.037 0.140 0.000 0.624 29 A CB -1.169 17.946 19.000 0.192 0.000 0.822 29 A HN 0.681 nan 8.150 nan 0.000 0.444 30 T N -4.819 109.827 114.554 0.153 0.000 3.043 30 T HA 0.371 4.720 4.350 -0.003 0.000 0.263 30 T C 1.563 176.306 174.700 0.070 0.000 1.094 30 T CA 1.218 63.405 62.100 0.145 0.000 1.127 30 T CB 0.003 68.879 68.868 0.013 0.000 0.905 30 T HN 1.804 nan 8.240 nan 0.000 0.490 31 G N 1.341 110.164 108.800 0.038 0.000 2.176 31 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.253 31 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.253 31 G C 0.095 174.996 174.900 0.001 0.000 0.979 31 G CA 0.108 45.217 45.100 0.015 0.000 0.641 31 G HN 0.610 nan 8.290 nan 0.000 0.530 32 K N 0.861 121.257 120.400 -0.006 0.000 2.154 32 K HA 0.473 4.791 4.320 -0.003 0.000 0.264 32 K C -2.446 174.161 176.600 0.012 0.000 1.008 32 K CA -2.043 54.235 56.287 -0.015 0.000 0.937 32 K CB 0.547 33.021 32.500 -0.043 0.000 1.002 32 K HN 0.063 nan 8.250 nan 0.000 0.469 33 P HA 0.116 nan 4.420 nan 0.000 0.271 33 P C -1.977 175.337 177.300 0.024 0.000 1.220 33 P CA -1.176 61.954 63.100 0.050 0.000 0.768 33 P CB 0.267 32.028 31.700 0.102 0.000 0.848 34 P HA -0.249 nan 4.420 nan 0.000 0.217 34 P C 1.512 178.779 177.300 -0.055 0.000 1.148 34 P CA 1.414 64.499 63.100 -0.025 0.000 0.828 34 P CB -0.234 31.450 31.700 -0.026 0.000 0.783 35 Q N -1.540 118.192 119.800 -0.114 0.000 2.297 35 Q HA -0.211 4.128 4.340 -0.003 0.000 0.208 35 Q C 0.859 176.654 176.000 -0.342 0.000 0.981 35 Q CA 1.572 57.235 55.803 -0.234 0.000 0.876 35 Q CB -0.699 27.833 28.738 -0.344 0.000 0.921 35 Q HN 0.267 nan 8.270 nan 0.000 0.446 36 Y N 0.151 120.375 120.300 -0.127 0.000 2.458 36 Y HA 0.389 4.937 4.550 -0.003 0.000 0.256 36 Y C 0.141 175.961 175.900 -0.134 0.000 1.159 36 Y CA -0.584 57.395 58.100 -0.202 0.000 1.261 36 Y CB 0.745 39.029 38.460 -0.293 0.000 1.119 36 Y HN 0.028 nan 8.280 nan 0.000 0.524 37 I N 0.990 121.580 120.570 0.033 0.000 2.342 37 I HA 0.453 4.621 4.170 -0.003 0.000 0.291 37 I C 0.072 176.208 176.117 0.032 0.000 1.010 37 I CA -0.667 60.648 61.300 0.025 0.000 1.308 37 I CB 0.958 38.959 38.000 0.002 0.000 1.400 37 I HN -0.026 nan 8.210 nan 0.000 0.488 38 A N 6.831 129.683 122.820 0.054 0.000 2.330 38 A HA 0.813 5.131 4.320 -0.003 0.000 0.327 38 A C -0.577 177.061 177.584 0.089 0.000 1.155 38 A CA -0.532 51.542 52.037 0.062 0.000 0.803 38 A CB 1.506 20.546 19.000 0.067 0.000 1.208 38 A HN 0.592 nan 8.150 nan 0.000 0.477 39 V N 0.281 120.246 119.914 0.084 0.000 2.735 39 V HA 0.787 4.905 4.120 -0.003 0.000 0.310 39 V C -0.695 175.482 176.094 0.138 0.000 1.061 39 V CA -0.506 61.866 62.300 0.120 0.000 0.913 39 V CB 1.516 33.391 31.823 0.087 0.000 1.005 39 V HN 1.081 nan 8.190 nan 0.000 0.428 40 H N 2.181 121.241 119.070 -0.016 0.000 3.017 40 H HA 0.757 5.311 4.556 -0.004 0.000 0.340 40 H C -2.115 173.184 175.328 -0.049 0.000 1.014 40 H CA -0.627 55.404 56.048 -0.028 0.000 1.341 40 H CB 2.287 32.024 29.762 -0.042 0.000 1.739 40 H HN 0.733 nan 8.280 nan 0.000 0.506 41 V N 6.068 126.084 119.914 0.170 0.000 2.487 41 V HA 0.252 4.371 4.120 -0.003 0.000 0.298 41 V C -0.392 175.722 176.094 0.033 0.000 1.028 41 V CA -0.748 61.583 62.300 0.052 0.000 0.860 41 V CB 1.705 33.637 31.823 0.183 0.000 0.991 41 V HN 0.537 nan 8.190 nan 0.000 0.427 42 V N 7.324 127.188 119.914 -0.083 0.000 2.284 42 V HA 0.374 4.492 4.120 -0.003 0.000 0.274 42 V C -2.017 174.065 176.094 -0.020 0.000 1.023 42 V CA -1.344 60.924 62.300 -0.053 0.000 0.808 42 V CB 1.269 33.006 31.823 -0.144 0.000 1.035 42 V HN 0.714 nan 8.190 nan 0.000 0.445 43 P HA 0.294 nan 4.420 nan 0.000 0.293 43 P C -0.182 177.120 177.300 0.004 0.000 1.304 43 P CA -0.069 63.034 63.100 0.005 0.000 0.767 43 P CB 0.749 32.456 31.700 0.011 0.000 1.247 44 D N -2.247 118.153 120.400 0.000 0.000 2.811 44 D HA -0.123 4.516 4.640 -0.003 0.000 0.231 44 D C -0.051 176.251 176.300 0.004 0.000 1.157 44 D CA 1.081 55.082 54.000 0.002 0.000 0.716 44 D CB -0.629 40.174 40.800 0.005 0.000 1.077 44 D HN 0.391 nan 8.370 nan 0.000 0.428 45 Q N -0.038 119.763 119.800 0.002 0.000 2.260 45 Q HA 0.400 4.738 4.340 -0.003 0.000 0.242 45 Q C 0.349 176.355 176.000 0.010 0.000 0.932 45 Q CA -0.696 55.110 55.803 0.005 0.000 0.891 45 Q CB 1.387 30.125 28.738 0.001 0.000 1.222 45 Q HN 0.228 nan 8.270 nan 0.000 0.453 46 L N 4.290 125.520 121.223 0.011 0.000 2.334 46 L HA 0.308 4.646 4.340 -0.003 0.000 0.286 46 L C -0.599 176.283 176.870 0.021 0.000 1.108 46 L CA 0.517 55.366 54.840 0.014 0.000 0.875 46 L CB -0.417 41.649 42.059 0.012 0.000 1.246 46 L HN 0.589 nan 8.230 nan 0.000 0.439 47 M N 3.530 123.147 119.600 0.029 0.000 2.622 47 M HA 0.967 5.445 4.480 -0.003 0.000 0.276 47 M C -1.289 175.046 176.300 0.057 0.000 1.265 47 M CA -0.843 54.483 55.300 0.044 0.000 0.850 47 M CB 2.002 34.636 32.600 0.057 0.000 1.720 47 M HN 0.362 nan 8.290 nan 0.000 0.465 48 A N 1.076 123.939 122.820 0.072 0.000 2.539 48 A HA 0.911 5.230 4.320 -0.003 0.000 0.296 48 A C -2.240 175.428 177.584 0.141 0.000 1.073 48 A CA -0.516 51.575 52.037 0.091 0.000 0.700 48 A CB 1.945 20.978 19.000 0.055 0.000 1.296 48 A HN 0.810 nan 8.150 nan 0.000 0.405 49 F N 1.296 121.244 119.950 -0.002 0.000 2.579 49 F HA 0.548 5.073 4.527 -0.003 0.000 0.325 49 F C 0.931 176.725 175.800 -0.011 0.000 1.162 49 F CA 0.314 58.307 58.000 -0.011 0.000 0.946 49 F CB 1.827 40.792 39.000 -0.058 0.000 1.211 49 F HN 1.555 nan 8.300 nan 0.000 0.447 50 G N 3.128 111.976 108.800 0.079 0.000 2.179 50 G HA2 0.038 3.997 3.960 -0.003 0.000 0.257 50 G HA3 0.038 3.997 3.960 -0.003 0.000 0.257 50 G C 1.157 176.106 174.900 0.081 0.000 1.010 50 G CA 0.748 45.914 45.100 0.110 0.000 0.736 50 G HN 2.226 nan 8.290 nan 0.000 0.513 51 G N -1.854 106.981 108.800 0.060 0.000 2.179 51 G HA2 0.027 3.986 3.960 -0.003 0.000 0.260 51 G HA3 0.027 3.986 3.960 -0.003 0.000 0.260 51 G C 0.617 175.550 174.900 0.055 0.000 0.977 51 G CA 1.484 46.611 45.100 0.045 0.000 0.641 51 G HN 2.270 nan 8.290 nan 0.000 0.533 52 S N -0.097 115.652 115.700 0.082 0.000 2.565 52 S HA 0.654 5.122 4.470 -0.003 0.000 0.290 52 S C 1.282 175.923 174.600 0.068 0.000 1.150 52 S CA 0.762 59.001 58.200 0.065 0.000 1.058 52 S CB 1.555 64.791 63.200 0.060 0.000 1.032 52 S HN 1.350 nan 8.310 nan 0.000 0.510 53 S N 1.543 117.267 115.700 0.041 0.000 2.582 53 S HA 0.239 4.707 4.470 -0.003 0.000 0.234 53 S C 0.203 174.813 174.600 0.017 0.000 0.961 53 S CA -0.584 57.637 58.200 0.034 0.000 0.953 53 S CB -0.191 63.023 63.200 0.023 0.000 0.800 53 S HN 0.631 nan 8.310 nan 0.000 0.471 54 E N 2.655 122.860 120.200 0.007 0.000 2.391 54 E HA 0.273 4.621 4.350 -0.003 0.000 0.255 54 E C -2.795 173.786 176.600 -0.032 0.000 1.187 54 E CA -1.681 54.708 56.400 -0.018 0.000 0.941 54 E CB -0.657 29.023 29.700 -0.033 0.000 1.010 54 E HN 0.395 nan 8.360 nan 0.000 0.458 55 P HA 0.013 nan 4.420 nan 0.000 0.261 55 P C -0.380 176.862 177.300 -0.097 0.000 1.173 55 P CA 0.289 63.354 63.100 -0.059 0.000 0.760 55 P CB -0.027 31.635 31.700 -0.064 0.000 0.783 56 C N 1.347 120.603 119.300 -0.073 0.000 3.332 56 C HA 0.961 5.419 4.460 -0.003 0.000 0.329 56 C C -1.196 173.778 174.990 -0.028 0.000 1.434 56 C CA -0.938 58.013 59.018 -0.113 0.000 1.314 56 C CB 1.198 28.911 27.740 -0.045 0.000 1.664 56 C HN 0.682 nan 8.230 nan 0.000 0.457 57 A N 0.639 123.461 122.820 0.003 0.000 2.566 57 A HA 0.803 5.122 4.320 -0.003 0.000 0.297 57 A C -1.703 175.956 177.584 0.125 0.000 1.059 57 A CA -0.443 51.624 52.037 0.050 0.000 0.691 57 A CB 0.963 19.981 19.000 0.030 0.000 1.282 57 A HN 1.136 nan 8.150 nan 0.000 0.401 58 L N 1.321 122.606 121.223 0.104 0.000 2.349 58 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 58 L C -0.737 176.151 176.870 0.029 0.000 0.996 58 L CA -0.545 54.377 54.840 0.136 0.000 0.825 58 L CB 1.618 43.754 42.059 0.129 0.000 1.243 58 L HN 0.819 nan 8.230 nan 0.000 0.412 59 C N 0.718 120.038 119.300 0.032 0.000 2.848 59 C HA 0.845 5.303 4.460 -0.003 0.000 0.317 59 C C -0.039 174.923 174.990 -0.046 0.000 1.260 59 C CA -0.814 58.146 59.018 -0.097 0.000 1.656 59 C CB 2.013 29.696 27.740 -0.095 0.000 2.174 59 C HN 0.786 nan 8.230 nan 0.000 0.479 60 S N 0.718 116.369 115.700 -0.082 0.000 2.548 60 S HA 0.713 5.181 4.470 -0.003 0.000 0.276 60 S C -1.406 173.298 174.600 0.173 0.000 1.129 60 S CA -0.384 57.860 58.200 0.072 0.000 0.931 60 S CB 1.579 64.906 63.200 0.212 0.000 1.068 60 S HN 0.645 nan 8.310 nan 0.000 0.480 61 L N 3.661 124.954 121.223 0.117 0.000 2.343 61 L HA 0.613 4.951 4.340 -0.003 0.000 0.278 61 L C -1.581 175.384 176.870 0.160 0.000 0.996 61 L CA -0.157 54.799 54.840 0.193 0.000 0.831 61 L CB 0.690 42.777 42.059 0.047 0.000 1.232 61 L HN 0.728 nan 8.230 nan 0.000 0.413 62 H N 2.538 121.700 119.070 0.153 0.000 2.469 62 H HA 0.838 5.393 4.556 -0.002 0.000 0.342 62 H C -0.715 174.658 175.328 0.075 0.000 1.115 62 H CA -0.322 55.813 56.048 0.145 0.000 1.204 62 H CB 1.930 31.725 29.762 0.055 0.000 1.492 62 H HN 0.595 nan 8.280 nan 0.000 0.499 63 S N 2.073 117.875 115.700 0.170 0.000 2.550 63 S HA 0.427 4.896 4.470 -0.003 0.000 0.270 63 S C -1.154 173.469 174.600 0.038 0.000 1.145 63 S CA -0.776 57.461 58.200 0.061 0.000 0.852 63 S CB 0.763 63.980 63.200 0.028 0.000 1.119 63 S HN 0.551 nan 8.310 nan 0.000 0.465 64 I N 4.265 124.807 120.570 -0.046 0.000 2.269 64 I HA 0.510 4.678 4.170 -0.003 0.000 0.293 64 I C 1.033 177.120 176.117 -0.051 0.000 1.106 64 I CA 0.468 61.733 61.300 -0.059 0.000 1.248 64 I CB -0.156 37.745 38.000 -0.165 0.000 1.444 64 I HN 1.008 nan 8.210 nan 0.000 0.497 65 G N 5.404 114.202 108.800 -0.002 0.000 2.698 65 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.225 65 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.225 65 G C 0.235 175.155 174.900 0.034 0.000 1.345 65 G CA -0.769 44.334 45.100 0.004 0.000 0.871 65 G HN 0.542 nan 8.290 nan 0.000 0.540 66 K N -1.985 118.439 120.400 0.041 0.000 3.088 66 K HA -0.168 4.151 4.320 -0.003 0.000 0.273 66 K C 0.357 177.067 176.600 0.183 0.000 1.111 66 K CA 1.712 58.059 56.287 0.099 0.000 0.803 66 K CB -1.449 31.126 32.500 0.126 0.000 1.226 66 K HN 0.888 nan 8.250 nan 0.000 0.485 67 I N -0.021 120.612 120.570 0.107 0.000 2.498 67 I HA 0.682 4.850 4.170 -0.003 0.000 0.290 67 I C 0.916 177.038 176.117 0.007 0.000 1.032 67 I CA -0.148 61.216 61.300 0.107 0.000 1.073 67 I CB 1.892 39.955 38.000 0.106 0.000 1.251 67 I HN 0.249 nan 8.210 nan 0.000 0.426 68 G N 2.954 111.718 108.800 -0.060 0.000 2.342 68 G HA2 0.410 4.368 3.960 -0.003 0.000 0.297 68 G HA3 0.410 4.368 3.960 -0.003 0.000 0.297 68 G C 0.400 175.218 174.900 -0.137 0.000 1.313 68 G CA -0.057 44.992 45.100 -0.086 0.000 0.830 68 G HN 0.705 nan 8.290 nan 0.000 0.506 69 G N 0.079 108.813 108.800 -0.110 0.000 2.545 69 G HA2 0.136 4.094 3.960 -0.003 0.000 0.217 69 G HA3 0.136 4.094 3.960 -0.003 0.000 0.217 69 G C 1.972 176.784 174.900 -0.146 0.000 1.218 69 G CA 2.759 47.791 45.100 -0.113 0.000 0.787 69 G HN 1.649 nan 8.290 nan 0.000 0.571 70 A N -0.352 122.380 122.820 -0.147 0.000 1.970 70 A HA 0.099 4.417 4.320 -0.003 0.000 0.216 70 A C 2.331 179.758 177.584 -0.262 0.000 1.170 70 A CA 1.589 53.526 52.037 -0.167 0.000 0.645 70 A CB -0.274 18.647 19.000 -0.132 0.000 0.816 70 A HN 0.472 nan 8.150 nan 0.000 0.447 71 Q N 0.001 119.611 119.800 -0.315 0.000 2.096 71 Q HA -0.189 4.150 4.340 -0.003 0.000 0.204 71 Q C 1.592 177.126 176.000 -0.777 0.000 0.982 71 Q CA 1.568 57.038 55.803 -0.556 0.000 0.850 71 Q CB -0.248 28.224 28.738 -0.443 0.000 0.901 71 Q HN 0.607 nan 8.270 nan 0.000 0.422 72 N N 0.403 118.792 118.700 -0.519 0.000 2.244 72 N HA -0.087 4.651 4.740 -0.003 0.000 0.183 72 N C 1.478 176.744 175.510 -0.405 0.000 1.016 72 N CA 0.888 53.556 53.050 -0.637 0.000 0.866 72 N CB -0.125 37.926 38.487 -0.727 0.000 0.980 72 N HN 0.174 nan 8.380 nan 0.000 0.430 73 R N -0.055 120.285 120.500 -0.268 0.000 2.092 73 R HA 0.030 4.368 4.340 -0.003 0.000 0.231 73 R C 2.165 178.397 176.300 -0.113 0.000 1.119 73 R CA 0.990 57.009 56.100 -0.135 0.000 0.970 73 R CB -0.215 30.020 30.300 -0.109 0.000 0.864 73 R HN 0.142 nan 8.270 nan 0.000 0.440 74 S N -0.336 115.239 115.700 -0.208 0.000 2.387 74 S HA -0.111 4.357 4.470 -0.003 0.000 0.226 74 S C 1.668 176.226 174.600 -0.069 0.000 1.026 74 S CA 0.855 58.950 58.200 -0.174 0.000 0.972 74 S CB -0.120 62.915 63.200 -0.276 0.000 0.814 74 S HN 0.276 nan 8.310 nan 0.000 0.477 75 Y N 2.197 122.461 120.300 -0.060 0.000 2.181 75 Y HA 0.011 4.560 4.550 -0.002 0.000 0.288 75 Y C 3.029 178.986 175.900 0.095 0.000 1.146 75 Y CA 0.910 59.018 58.100 0.014 0.000 1.164 75 Y CB -1.129 37.381 38.460 0.083 0.000 0.982 75 Y HN 0.244 nan 8.280 nan 0.000 0.515 76 S N -0.136 115.735 115.700 0.284 0.000 2.368 76 S HA -0.219 4.249 4.470 -0.003 0.000 0.225 76 S C 2.062 176.752 174.600 0.151 0.000 1.030 76 S CA 1.504 59.863 58.200 0.265 0.000 0.999 76 S CB -0.269 63.069 63.200 0.229 0.000 0.844 76 S HN 0.409 nan 8.310 nan 0.000 0.459 77 K N 1.056 121.511 120.400 0.091 0.000 2.032 77 K HA -0.074 4.244 4.320 -0.003 0.000 0.209 77 K C 2.202 178.838 176.600 0.061 0.000 1.048 77 K CA 1.070 57.391 56.287 0.057 0.000 0.927 77 K CB -0.305 32.209 32.500 0.023 0.000 0.712 77 K HN 0.251 nan 8.250 nan 0.000 0.441 78 L N 1.492 122.755 121.223 0.067 0.000 1.976 78 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 78 L C 2.155 179.056 176.870 0.051 0.000 1.071 78 L CA 1.679 56.552 54.840 0.055 0.000 0.746 78 L CB -0.841 41.255 42.059 0.061 0.000 0.890 78 L HN 0.332 nan 8.230 nan 0.000 0.432 79 L N -0.424 120.830 121.223 0.052 0.000 2.046 79 L HA -0.283 4.056 4.340 -0.003 0.000 0.208 79 L C 2.861 179.800 176.870 0.115 0.000 1.077 79 L CA 1.449 56.309 54.840 0.034 0.000 0.747 79 L CB -0.748 41.297 42.059 -0.023 0.000 0.896 79 L HN 0.393 nan 8.230 nan 0.000 0.432 80 C N 0.001 119.371 119.300 0.116 0.000 2.422 80 C HA -0.101 4.357 4.460 -0.003 0.000 0.279 80 C C 2.894 177.928 174.990 0.074 0.000 1.305 80 C CA 0.797 59.873 59.018 0.097 0.000 1.757 80 C CB -1.582 26.204 27.740 0.077 0.000 1.962 80 C HN 0.717 nan 8.230 nan 0.000 0.499 81 G N 0.579 109.420 108.800 0.068 0.000 2.421 81 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.216 81 G HA3 -0.155 3.804 3.960 -0.003 0.000 0.216 81 G C 1.513 176.458 174.900 0.075 0.000 1.171 81 G CA 0.668 45.802 45.100 0.056 0.000 0.775 81 G HN 0.524 nan 8.290 nan 0.000 0.543 82 L N -0.046 121.240 121.223 0.105 0.000 2.083 82 L HA 0.024 4.362 4.340 -0.003 0.000 0.209 82 L C 2.877 179.874 176.870 0.213 0.000 1.083 82 L CA 0.449 55.391 54.840 0.170 0.000 0.752 82 L CB -0.419 41.754 42.059 0.191 0.000 0.899 82 L HN 0.161 nan 8.230 nan 0.000 0.433 83 L N -0.362 120.980 121.223 0.198 0.000 2.056 83 L HA -0.153 4.185 4.340 -0.003 0.000 0.207 83 L C 2.914 179.806 176.870 0.038 0.000 1.078 83 L CA 1.037 55.969 54.840 0.153 0.000 0.749 83 L CB -0.707 41.450 42.059 0.163 0.000 0.901 83 L HN 0.236 nan 8.230 nan 0.000 0.433 84 A N -0.028 122.812 122.820 0.035 0.000 1.877 84 A HA -0.250 4.068 4.320 -0.003 0.000 0.216 84 A C 2.196 179.774 177.584 -0.011 0.000 1.186 84 A CA 1.981 54.017 52.037 -0.002 0.000 0.620 84 A CB -0.430 18.571 19.000 0.002 0.000 0.822 84 A HN 0.371 nan 8.150 nan 0.000 0.443 85 E N -0.355 119.851 120.200 0.010 0.000 2.028 85 E HA -0.124 4.225 4.350 -0.003 0.000 0.190 85 E C 2.182 178.767 176.600 -0.025 0.000 0.984 85 E CA 1.230 57.632 56.400 0.003 0.000 0.800 85 E CB -0.078 29.639 29.700 0.030 0.000 0.758 85 E HN 0.361 nan 8.360 nan 0.000 0.448 86 R N -0.272 120.207 120.500 -0.036 0.000 2.127 86 R HA 0.146 4.484 4.340 -0.003 0.000 0.217 86 R C 2.010 178.137 176.300 -0.287 0.000 1.074 86 R CA 0.738 56.746 56.100 -0.154 0.000 0.991 86 R CB -0.319 29.873 30.300 -0.180 0.000 0.895 86 R HN 0.299 nan 8.270 nan 0.000 0.450 87 L N 0.270 121.340 121.223 -0.255 0.000 2.766 87 L HA 0.273 4.612 4.340 -0.003 0.000 0.242 87 L C -0.037 176.757 176.870 -0.127 0.000 1.136 87 L CA -0.269 54.431 54.840 -0.234 0.000 0.933 87 L CB 0.276 42.196 42.059 -0.233 0.000 1.241 87 L HN -0.017 nan 8.230 nan 0.000 0.522 88 R N 0.714 121.158 120.500 -0.093 0.000 3.651 88 R HA -0.121 4.218 4.340 -0.003 0.000 0.292 88 R C -0.449 175.811 176.300 -0.066 0.000 1.161 88 R CA 0.643 56.703 56.100 -0.067 0.000 0.787 88 R CB -2.667 27.594 30.300 -0.065 0.000 1.249 88 R HN 0.327 nan 8.270 nan 0.000 0.476 89 I N 0.516 121.047 120.570 -0.065 0.000 2.336 89 I HA 0.129 4.298 4.170 -0.003 0.000 0.292 89 I C 1.081 177.148 176.117 -0.082 0.000 0.991 89 I CA -0.379 60.875 61.300 -0.077 0.000 1.227 89 I CB 1.797 39.756 38.000 -0.068 0.000 1.366 89 I HN -0.029 nan 8.210 nan 0.000 0.466 90 S N 7.098 122.732 115.700 -0.110 0.000 2.533 90 S HA 0.141 4.610 4.470 -0.003 0.000 0.282 90 S C -1.424 173.090 174.600 -0.143 0.000 1.304 90 S CA -1.040 57.092 58.200 -0.113 0.000 1.063 90 S CB 0.853 63.977 63.200 -0.126 0.000 0.881 90 S HN 0.373 nan 8.310 nan 0.000 0.493 91 P HA -0.127 nan 4.420 nan 0.000 0.218 91 P C 0.891 178.108 177.300 -0.138 0.000 1.148 91 P CA 1.007 64.057 63.100 -0.083 0.000 0.822 91 P CB -0.039 31.643 31.700 -0.030 0.000 0.784 92 D N -1.024 119.278 120.400 -0.164 0.000 2.378 92 D HA -0.124 4.515 4.640 -0.003 0.000 0.227 92 D C 0.948 176.953 176.300 -0.491 0.000 1.012 92 D CA 0.553 54.432 54.000 -0.201 0.000 0.905 92 D CB -0.258 40.469 40.800 -0.121 0.000 0.895 92 D HN 0.251 nan 8.370 nan 0.000 0.532 93 R N 0.239 120.336 120.500 -0.671 0.000 2.662 93 R HA 0.331 4.669 4.340 -0.003 0.000 0.396 93 R C -0.792 174.850 176.300 -1.097 0.000 1.096 93 R CA -0.198 55.066 56.100 -1.393 0.000 1.081 93 R CB 1.630 31.415 30.300 -0.858 0.000 1.382 93 R HN -0.033 nan 8.270 nan 0.000 0.580 94 V N 1.094 120.648 119.914 -0.600 0.000 2.638 94 V HA 0.403 4.521 4.120 -0.003 0.000 0.306 94 V C -1.206 174.903 176.094 0.025 0.000 1.052 94 V CA -0.889 61.312 62.300 -0.164 0.000 0.885 94 V CB 2.065 33.862 31.823 -0.042 0.000 0.999 94 V HN 0.069 nan 8.190 nan 0.000 0.424 95 Y N 4.273 124.727 120.300 0.256 0.000 2.409 95 Y HA 0.722 5.270 4.550 -0.003 0.000 0.343 95 Y C -0.096 175.868 175.900 0.105 0.000 0.973 95 Y CA -1.511 56.709 58.100 0.200 0.000 1.064 95 Y CB 2.048 40.621 38.460 0.188 0.000 1.207 95 Y HN 0.440 nan 8.280 nan 0.000 0.452 96 I N 3.916 124.628 120.570 0.236 0.000 2.468 96 I HA 0.296 4.464 4.170 -0.003 0.000 0.285 96 I C -0.884 175.126 176.117 -0.179 0.000 1.039 96 I CA -0.763 60.538 61.300 0.001 0.000 1.074 96 I CB 1.376 39.338 38.000 -0.063 0.000 1.228 96 I HN 0.490 nan 8.210 nan 0.000 0.436 97 N N 5.565 124.149 118.700 -0.195 0.000 2.434 97 N HA 0.350 5.088 4.740 -0.003 0.000 0.272 97 N C -1.205 174.004 175.510 -0.501 0.000 1.040 97 N CA -0.208 52.678 53.050 -0.274 0.000 0.956 97 N CB 1.056 39.457 38.487 -0.144 0.000 1.108 97 N HN 0.333 nan 8.380 nan 0.000 0.481 98 Y N 1.579 121.680 120.300 -0.331 0.000 2.342 98 Y HA 0.366 4.915 4.550 -0.002 0.000 0.334 98 Y C -0.481 175.084 175.900 -0.558 0.000 1.067 98 Y CA -0.495 57.451 58.100 -0.257 0.000 1.128 98 Y CB 1.003 39.415 38.460 -0.079 0.000 1.200 98 Y HN 0.378 nan 8.280 nan 0.000 0.464 99 Y N 1.208 121.468 120.300 -0.066 0.000 2.346 99 Y HA 0.229 4.778 4.550 -0.001 0.000 0.332 99 Y C -0.689 175.210 175.900 -0.001 0.000 0.985 99 Y CA -1.500 56.536 58.100 -0.108 0.000 1.112 99 Y CB 1.480 39.721 38.460 -0.365 0.000 1.170 99 Y HN 0.490 nan 8.280 nan 0.000 0.447 100 D N 4.421 124.910 120.400 0.149 0.000 2.396 100 D HA 0.240 4.879 4.640 -0.003 0.000 0.225 100 D C -0.652 175.724 176.300 0.127 0.000 1.121 100 D CA -0.243 53.827 54.000 0.117 0.000 0.853 100 D CB 0.642 41.486 40.800 0.073 0.000 1.043 100 D HN 0.330 nan 8.370 nan 0.000 0.500 101 M N 2.653 122.331 119.600 0.130 0.000 2.233 101 M HA 0.248 4.727 4.480 -0.003 0.000 0.355 101 M C 0.251 176.600 176.300 0.081 0.000 1.191 101 M CA -0.634 54.740 55.300 0.123 0.000 1.101 101 M CB 0.658 33.342 32.600 0.140 0.000 1.592 101 M HN 0.176 nan 8.290 nan 0.000 0.461 102 N N 1.513 120.262 118.700 0.081 0.000 2.530 102 N HA 0.222 4.961 4.740 -0.003 0.000 0.273 102 N C 0.909 176.469 175.510 0.083 0.000 1.173 102 N CA -0.011 53.079 53.050 0.066 0.000 0.967 102 N CB 1.035 39.559 38.487 0.062 0.000 1.109 102 N HN 0.757 nan 8.380 nan 0.000 0.453 103 A N 2.055 124.923 122.820 0.079 0.000 1.986 103 A HA -0.167 4.152 4.320 -0.003 0.000 0.220 103 A C 1.975 179.657 177.584 0.163 0.000 1.171 103 A CA 2.024 54.143 52.037 0.136 0.000 0.640 103 A CB -0.616 18.458 19.000 0.124 0.000 0.811 103 A HN 0.743 nan 8.150 nan 0.000 0.451 104 A N -0.345 122.539 122.820 0.107 0.000 2.067 104 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 104 A C 1.418 179.052 177.584 0.083 0.000 1.158 104 A CA 1.285 53.373 52.037 0.085 0.000 0.661 104 A CB -0.318 18.718 19.000 0.060 0.000 0.801 104 A HN 0.506 nan 8.150 nan 0.000 0.452 105 N N -0.250 118.507 118.700 0.095 0.000 2.251 105 N HA 0.190 4.929 4.740 -0.003 0.000 0.217 105 N C -0.846 174.728 175.510 0.107 0.000 1.124 105 N CA 0.300 53.401 53.050 0.086 0.000 0.843 105 N CB 1.045 39.578 38.487 0.078 0.000 1.024 105 N HN 0.147 nan 8.380 nan 0.000 0.501 106 V N 0.295 120.304 119.914 0.159 0.000 2.409 106 V HA 0.552 4.670 4.120 -0.003 0.000 0.290 106 V C 0.536 176.754 176.094 0.205 0.000 1.017 106 V CA -1.113 61.319 62.300 0.221 0.000 0.841 106 V CB 1.422 33.450 31.823 0.342 0.000 1.003 106 V HN 0.112 nan 8.190 nan 0.000 0.426 107 G N 3.143 112.021 108.800 0.130 0.000 2.377 107 G HA2 0.571 4.529 3.960 -0.003 0.000 0.299 107 G HA3 0.571 4.529 3.960 -0.003 0.000 0.299 107 G C -1.502 173.488 174.900 0.149 0.000 1.150 107 G CA -0.399 44.739 45.100 0.063 0.000 0.847 107 G HN 0.828 nan 8.290 nan 0.000 0.501 108 W N 2.536 123.721 121.300 -0.192 0.000 3.818 108 W HA 0.392 5.050 4.660 -0.003 0.000 0.283 108 W C -0.351 176.066 176.519 -0.169 0.000 1.265 108 W CA -0.854 56.404 57.345 -0.145 0.000 1.226 108 W CB 0.827 30.209 29.460 -0.130 0.000 1.281 108 W HN 0.755 nan 8.180 nan 0.000 0.539 109 N N 4.890 122.948 118.700 -1.071 0.000 2.688 109 N HA -0.282 4.456 4.740 -0.003 0.000 0.258 109 N C 0.302 175.496 175.510 -0.526 0.000 1.016 109 N CA 1.952 54.382 53.050 -1.032 0.000 0.747 109 N CB -1.082 36.290 38.487 -1.858 0.000 0.895 109 N HN 0.693 nan 8.380 nan 0.000 0.543 110 N N -2.269 116.233 118.700 -0.330 0.000 2.778 110 N HA -0.215 4.523 4.740 -0.003 0.000 0.249 110 N C -0.366 175.045 175.510 -0.165 0.000 1.069 110 N CA 1.467 54.395 53.050 -0.204 0.000 0.831 110 N CB -1.264 37.116 38.487 -0.178 0.000 1.142 110 N HN 0.675 nan 8.380 nan 0.000 0.573 111 S N -2.004 113.584 115.700 -0.186 0.000 2.929 111 S HA 0.723 5.191 4.470 -0.003 0.000 0.311 111 S C -0.625 173.889 174.600 -0.143 0.000 1.213 111 S CA 0.287 58.405 58.200 -0.137 0.000 0.908 111 S CB 1.567 64.691 63.200 -0.127 0.000 1.287 111 S HN 0.331 nan 8.310 nan 0.000 0.594 112 T N -0.942 113.536 114.554 -0.128 0.000 2.888 112 T HA 0.660 5.009 4.350 -0.003 0.000 0.288 112 T C -0.317 174.279 174.700 -0.174 0.000 1.063 112 T CA -0.442 61.583 62.100 -0.124 0.000 1.010 112 T CB 0.646 69.513 68.868 -0.002 0.000 1.214 112 T HN 0.322 nan 8.240 nan 0.000 0.533 113 F N 0.983 120.983 119.950 0.084 0.000 2.773 113 F HA 0.538 5.064 4.527 -0.003 0.000 0.304 113 F C 1.797 177.613 175.800 0.027 0.000 1.129 113 F CA -0.368 57.661 58.000 0.047 0.000 1.378 113 F CB -0.761 38.230 39.000 -0.014 0.000 1.095 113 F HN 0.830 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.912 122.820 0.154 0.000 2.254 114 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 114 A CA 0.000 52.099 52.037 0.103 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486