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 1ca7_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 0.000 177.341 177.300 0.069 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.034 0.000 0.726 2 M N 2.301 121.986 119.600 0.141 0.000 2.151 2 M HA 0.600 5.080 4.480 -0.000 0.000 0.290 2 M C -1.991 174.485 176.300 0.293 0.000 0.965 2 M CA -0.616 54.793 55.300 0.183 0.000 0.930 2 M CB 1.346 34.027 32.600 0.135 0.000 1.560 2 M HN 0.407 nan 8.290 nan 0.000 0.438 3 F N 6.593 126.587 119.950 0.073 0.000 2.467 3 F HA 0.694 5.220 4.527 -0.000 0.000 0.336 3 F C -1.568 174.276 175.800 0.074 0.000 1.123 3 F CA -0.810 57.223 58.000 0.054 0.000 0.964 3 F CB 1.023 40.016 39.000 -0.012 0.000 1.136 3 F HN 0.468 nan 8.300 nan 0.000 0.447 4 I N 6.653 126.873 120.570 -0.584 0.000 2.465 4 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 4 I C -1.193 174.475 176.117 -0.749 0.000 1.014 4 I CA -1.100 59.911 61.300 -0.481 0.000 1.093 4 I CB 1.990 39.875 38.000 -0.190 0.000 1.267 4 I HN 0.225 nan 8.210 nan 0.000 0.431 5 V N 4.784 124.376 119.914 -0.538 0.000 2.487 5 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 5 V C -0.646 175.327 176.094 -0.200 0.000 1.028 5 V CA -0.711 61.385 62.300 -0.340 0.000 0.860 5 V CB 1.677 33.429 31.823 -0.118 0.000 0.991 5 V HN 0.684 nan 8.190 nan 0.000 0.427 6 N N 1.847 120.471 118.700 -0.127 0.000 2.372 6 N HA 0.732 5.472 4.740 -0.000 0.000 0.285 6 N C -0.628 174.867 175.510 -0.025 0.000 1.008 6 N CA -0.290 52.710 53.050 -0.083 0.000 0.880 6 N CB 2.176 40.621 38.487 -0.069 0.000 1.239 6 N HN 0.778 nan 8.380 nan 0.000 0.484 7 T N -0.090 114.453 114.554 -0.018 0.000 2.883 7 T HA 0.288 4.638 4.350 -0.000 0.000 0.301 7 T C -0.079 174.618 174.700 -0.005 0.000 1.158 7 T CA -0.735 61.363 62.100 -0.004 0.000 1.007 7 T CB 0.709 69.574 68.868 -0.004 0.000 1.186 7 T HN 0.592 nan 8.240 nan 0.000 0.499 8 N N 1.549 120.248 118.700 -0.003 0.000 2.412 8 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 8 N C 0.465 175.967 175.510 -0.013 0.000 1.101 8 N CA 0.029 53.077 53.050 -0.003 0.000 0.881 8 N CB -0.420 38.069 38.487 0.004 0.000 0.969 8 N HN 0.315 nan 8.380 nan 0.000 0.459 9 V N 3.324 123.224 119.914 -0.023 0.000 2.673 9 V HA 0.103 4.223 4.120 -0.000 0.000 0.303 9 V C -1.741 174.336 176.094 -0.029 0.000 1.046 9 V CA -1.005 61.275 62.300 -0.034 0.000 1.126 9 V CB 0.538 32.329 31.823 -0.053 0.000 0.934 9 V HN 0.217 nan 8.190 nan 0.000 0.487 10 P HA 0.120 nan 4.420 nan 0.000 0.272 10 P C 0.591 177.877 177.300 -0.023 0.000 1.230 10 P CA -0.415 62.673 63.100 -0.020 0.000 0.788 10 P CB 0.761 32.450 31.700 -0.019 0.000 0.949 11 R N 2.202 122.696 120.500 -0.011 0.000 2.091 11 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 11 R C 2.061 178.354 176.300 -0.012 0.000 1.136 11 R CA 2.145 58.242 56.100 -0.004 0.000 0.959 11 R CB -1.531 28.773 30.300 0.008 0.000 0.856 11 R HN 0.591 nan 8.270 nan 0.000 0.437 12 A N -0.255 122.557 122.820 -0.013 0.000 2.131 12 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 12 A C 2.020 179.585 177.584 -0.031 0.000 1.158 12 A CA 1.695 53.722 52.037 -0.016 0.000 0.665 12 A CB -0.232 18.760 19.000 -0.013 0.000 0.795 12 A HN 0.335 nan 8.150 nan 0.000 0.460 13 S N -0.808 114.865 115.700 -0.046 0.000 2.593 13 S HA 0.161 4.630 4.470 -0.000 0.000 0.217 13 S C 0.382 174.912 174.600 -0.117 0.000 0.966 13 S CA -0.049 58.109 58.200 -0.071 0.000 0.914 13 S CB 0.065 63.223 63.200 -0.071 0.000 0.776 13 S HN 0.238 nan 8.310 nan 0.000 0.523 14 V N 5.363 125.211 119.914 -0.110 0.000 2.408 14 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 14 V C -1.863 174.171 176.094 -0.100 0.000 1.047 14 V CA -1.986 60.211 62.300 -0.171 0.000 0.937 14 V CB 0.373 32.151 31.823 -0.076 0.000 0.999 14 V HN 0.208 nan 8.190 nan 0.000 0.472 15 P HA 0.218 nan 4.420 nan 0.000 0.274 15 P C -0.637 176.697 177.300 0.056 0.000 1.231 15 P CA -0.535 62.547 63.100 -0.029 0.000 0.790 15 P CB 0.842 32.520 31.700 -0.037 0.000 0.951 16 D N 0.510 120.943 120.400 0.056 0.000 2.443 16 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 16 D C 1.595 177.958 176.300 0.105 0.000 1.136 16 D CA 1.461 55.506 54.000 0.076 0.000 0.879 16 D CB -0.075 40.755 40.800 0.050 0.000 1.195 16 D HN 0.722 nan 8.370 nan 0.000 0.443 17 G N 1.497 110.366 108.800 0.116 0.000 2.159 17 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.256 17 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.256 17 G C 0.802 175.803 174.900 0.167 0.000 0.977 17 G CA 0.267 45.434 45.100 0.111 0.000 0.652 17 G HN 0.464 nan 8.290 nan 0.000 0.531 18 F N 0.582 120.553 119.950 0.035 0.000 2.134 18 F HA 0.177 4.704 4.527 -0.000 0.000 0.299 18 F C 2.347 178.181 175.800 0.057 0.000 1.097 18 F CA 1.905 59.931 58.000 0.044 0.000 1.264 18 F CB -0.325 38.703 39.000 0.047 0.000 1.001 18 F HN 0.157 nan 8.300 nan 0.000 0.479 19 L N 0.055 121.294 121.223 0.026 0.000 2.083 19 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 19 L C 2.599 179.427 176.870 -0.070 0.000 1.083 19 L CA 2.070 56.870 54.840 -0.067 0.000 0.752 19 L CB -1.270 40.810 42.059 0.035 0.000 0.899 19 L HN 0.144 nan 8.230 nan 0.000 0.433 20 S N -1.390 114.299 115.700 -0.017 0.000 2.383 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 20 S C 1.864 176.444 174.600 -0.035 0.000 1.026 20 S CA 1.045 59.238 58.200 -0.012 0.000 0.981 20 S CB -0.335 62.873 63.200 0.015 0.000 0.818 20 S HN 0.514 nan 8.310 nan 0.000 0.472 21 E N 1.410 121.585 120.200 -0.042 0.000 2.072 21 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 21 E C 1.954 178.482 176.600 -0.121 0.000 0.985 21 E CA 0.724 57.097 56.400 -0.046 0.000 0.801 21 E CB -0.175 29.538 29.700 0.021 0.000 0.750 21 E HN 0.456 nan 8.360 nan 0.000 0.452 22 L N 0.429 121.507 121.223 -0.241 0.000 2.046 22 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 22 L C 2.631 179.409 176.870 -0.152 0.000 1.077 22 L CA 1.576 56.257 54.840 -0.264 0.000 0.747 22 L CB -0.571 41.282 42.059 -0.342 0.000 0.896 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 T N -0.918 113.577 114.554 -0.098 0.000 2.652 23 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 23 T C 1.865 176.535 174.700 -0.051 0.000 1.039 23 T CA 1.384 63.452 62.100 -0.053 0.000 1.153 23 T CB -0.223 68.629 68.868 -0.026 0.000 0.863 23 T HN 0.369 nan 8.240 nan 0.000 0.428 24 Q N 0.470 120.243 119.800 -0.045 0.000 2.002 24 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 24 Q C 2.751 178.726 176.000 -0.042 0.000 0.988 24 Q CA 1.147 56.931 55.803 -0.032 0.000 0.843 24 Q CB -0.213 28.513 28.738 -0.021 0.000 0.908 24 Q HN 0.372 nan 8.270 nan 0.000 0.420 25 Q N 0.433 120.198 119.800 -0.058 0.000 2.152 25 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 25 Q C 2.121 178.072 176.000 -0.082 0.000 0.985 25 Q CA 1.277 57.043 55.803 -0.062 0.000 0.863 25 Q CB -0.263 28.430 28.738 -0.074 0.000 0.904 25 Q HN 0.431 nan 8.270 nan 0.000 0.422 26 L N -0.504 120.647 121.223 -0.120 0.000 2.179 26 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 26 L C 2.320 179.135 176.870 -0.092 0.000 1.096 26 L CA 0.750 55.499 54.840 -0.151 0.000 0.779 26 L CB -0.462 41.480 42.059 -0.196 0.000 0.922 26 L HN 0.102 nan 8.230 nan 0.000 0.443 27 A N -0.704 122.082 122.820 -0.056 0.000 1.898 27 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 27 A C 2.239 179.812 177.584 -0.017 0.000 1.181 27 A CA 1.181 53.201 52.037 -0.028 0.000 0.620 27 A CB -0.340 18.653 19.000 -0.011 0.000 0.819 27 A HN 0.350 nan 8.150 nan 0.000 0.442 28 Q N -0.454 119.337 119.800 -0.016 0.000 2.002 28 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 28 Q C 2.549 178.556 176.000 0.012 0.000 0.988 28 Q CA 1.785 57.586 55.803 -0.003 0.000 0.843 28 Q CB -0.767 27.968 28.738 -0.005 0.000 0.908 28 Q HN 0.631 nan 8.270 nan 0.000 0.420 29 A N 0.939 123.770 122.820 0.019 0.000 1.892 29 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 29 A C 2.293 179.965 177.584 0.146 0.000 1.188 29 A CA 2.785 54.877 52.037 0.091 0.000 0.631 29 A CB -1.023 18.034 19.000 0.095 0.000 0.822 29 A HN 0.595 nan 8.150 nan 0.000 0.447 30 T N -4.435 110.155 114.554 0.059 0.000 3.043 30 T HA 0.373 4.722 4.350 -0.000 0.000 0.263 30 T C 1.458 176.172 174.700 0.024 0.000 1.094 30 T CA 1.149 63.285 62.100 0.061 0.000 1.127 30 T CB -0.165 68.678 68.868 -0.042 0.000 0.905 30 T HN 1.863 nan 8.240 nan 0.000 0.490 31 G N 1.704 110.508 108.800 0.006 0.000 2.160 31 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.244 31 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.244 31 G C -0.132 174.752 174.900 -0.027 0.000 1.022 31 G CA 0.011 45.106 45.100 -0.008 0.000 0.741 31 G HN 0.612 nan 8.290 nan 0.000 0.508 32 K N 0.066 120.446 120.400 -0.033 0.000 2.156 32 K HA 0.500 4.820 4.320 -0.000 0.000 0.254 32 K C -2.652 173.955 176.600 0.011 0.000 0.950 32 K CA -2.044 54.212 56.287 -0.051 0.000 0.849 32 K CB 1.861 34.309 32.500 -0.086 0.000 1.100 32 K HN -0.031 nan 8.250 nan 0.000 0.434 33 P HA 0.050 nan 4.420 nan 0.000 0.268 33 P C -1.780 175.588 177.300 0.114 0.000 1.204 33 P CA -1.044 62.125 63.100 0.115 0.000 0.768 33 P CB 0.265 32.092 31.700 0.213 0.000 0.842 34 P HA -0.187 nan 4.420 nan 0.000 0.223 34 P C 1.086 178.394 177.300 0.014 0.000 1.144 34 P CA 1.238 64.354 63.100 0.027 0.000 0.783 34 P CB 0.157 31.863 31.700 0.009 0.000 0.771 35 Q N -1.444 118.348 119.800 -0.013 0.000 2.437 35 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 35 Q C 1.230 177.097 176.000 -0.221 0.000 0.972 35 Q CA 1.005 56.736 55.803 -0.119 0.000 0.903 35 Q CB -0.320 28.309 28.738 -0.183 0.000 0.967 35 Q HN 0.460 nan 8.270 nan 0.000 0.486 36 Y N -0.879 119.383 120.300 -0.062 0.000 2.481 36 Y HA 0.109 4.659 4.550 -0.000 0.000 0.258 36 Y C 0.764 176.616 175.900 -0.079 0.000 1.103 36 Y CA -0.389 57.645 58.100 -0.110 0.000 1.287 36 Y CB 0.793 39.151 38.460 -0.171 0.000 1.108 36 Y HN -0.073 nan 8.280 nan 0.000 0.529 37 I N 1.311 121.930 120.570 0.082 0.000 2.471 37 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 37 I C 0.366 176.514 176.117 0.051 0.000 1.079 37 I CA -0.390 60.940 61.300 0.050 0.000 1.398 37 I CB 0.173 38.185 38.000 0.021 0.000 1.403 37 I HN -0.029 nan 8.210 nan 0.000 0.530 38 A N 7.176 130.037 122.820 0.069 0.000 2.318 38 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 38 A C -0.593 177.054 177.584 0.105 0.000 1.159 38 A CA -0.479 51.603 52.037 0.075 0.000 0.799 38 A CB 1.319 20.364 19.000 0.076 0.000 1.194 38 A HN 0.456 nan 8.150 nan 0.000 0.479 39 V N 2.932 122.906 119.914 0.099 0.000 2.680 39 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 39 V C -0.469 175.719 176.094 0.157 0.000 1.052 39 V CA -0.436 61.945 62.300 0.135 0.000 0.908 39 V CB 1.866 33.743 31.823 0.090 0.000 1.001 39 V HN 0.992 nan 8.190 nan 0.000 0.431 40 H N 2.770 121.846 119.070 0.009 0.000 2.934 40 H HA 0.690 5.246 4.556 -0.000 0.000 0.340 40 H C -2.031 173.283 175.328 -0.022 0.000 1.008 40 H CA -0.523 55.521 56.048 -0.007 0.000 1.317 40 H CB 2.113 31.861 29.762 -0.024 0.000 1.670 40 H HN 0.459 nan 8.280 nan 0.000 0.516 41 V N 6.215 126.196 119.914 0.112 0.000 2.448 41 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 41 V C -0.364 175.703 176.094 -0.045 0.000 1.025 41 V CA -0.701 61.608 62.300 0.015 0.000 0.859 41 V CB 1.656 33.593 31.823 0.189 0.000 0.988 41 V HN 0.542 nan 8.190 nan 0.000 0.431 42 V N 7.620 127.446 119.914 -0.147 0.000 2.289 42 V HA 0.377 4.497 4.120 -0.000 0.000 0.272 42 V C -2.063 174.006 176.094 -0.042 0.000 1.026 42 V CA -1.290 60.947 62.300 -0.104 0.000 0.807 42 V CB 1.240 32.946 31.823 -0.196 0.000 1.044 42 V HN 0.712 nan 8.190 nan 0.000 0.443 43 P HA 0.362 nan 4.420 nan 0.000 0.297 43 P C -0.237 177.062 177.300 -0.003 0.000 1.307 43 P CA -0.102 62.996 63.100 -0.004 0.000 0.773 43 P CB 0.869 32.571 31.700 0.003 0.000 1.265 44 D N -2.638 117.759 120.400 -0.005 0.000 2.911 44 D HA -0.117 4.523 4.640 -0.000 0.000 0.227 44 D C -0.043 176.257 176.300 0.000 0.000 1.164 44 D CA 1.020 55.019 54.000 -0.002 0.000 0.782 44 D CB -0.752 40.049 40.800 0.002 0.000 1.094 44 D HN 0.381 nan 8.370 nan 0.000 0.425 45 Q N -0.180 119.619 119.800 -0.001 0.000 2.354 45 Q HA 0.375 4.714 4.340 -0.000 0.000 0.244 45 Q C 0.473 176.478 176.000 0.007 0.000 0.969 45 Q CA -0.463 55.341 55.803 0.002 0.000 0.885 45 Q CB 0.954 29.692 28.738 -0.002 0.000 1.241 45 Q HN 0.240 nan 8.270 nan 0.000 0.461 46 L N 4.135 125.363 121.223 0.009 0.000 2.328 46 L HA 0.267 4.607 4.340 -0.000 0.000 0.280 46 L C -0.386 176.495 176.870 0.018 0.000 1.111 46 L CA 0.401 55.248 54.840 0.012 0.000 0.909 46 L CB -0.318 41.747 42.059 0.011 0.000 1.277 46 L HN 0.558 nan 8.230 nan 0.000 0.433 47 M N 2.712 122.327 119.600 0.025 0.000 2.664 47 M HA 0.984 5.464 4.480 -0.000 0.000 0.279 47 M C -1.185 175.145 176.300 0.050 0.000 1.275 47 M CA -0.803 54.520 55.300 0.038 0.000 0.829 47 M CB 2.193 34.822 32.600 0.048 0.000 1.727 47 M HN 0.216 nan 8.290 nan 0.000 0.459 48 A N 0.924 123.784 122.820 0.066 0.000 2.539 48 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 48 A C -2.263 175.402 177.584 0.135 0.000 1.073 48 A CA -0.521 51.567 52.037 0.085 0.000 0.700 48 A CB 1.854 20.885 19.000 0.052 0.000 1.296 48 A HN 0.831 nan 8.150 nan 0.000 0.405 49 F N 1.246 121.185 119.950 -0.018 0.000 2.539 49 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 49 F C 0.944 176.727 175.800 -0.028 0.000 1.148 49 F CA 0.366 58.344 58.000 -0.036 0.000 0.940 49 F CB 1.859 40.803 39.000 -0.093 0.000 1.194 49 F HN 1.558 nan 8.300 nan 0.000 0.438 50 G N 3.561 112.365 108.800 0.006 0.000 2.305 50 G HA2 0.066 4.025 3.960 -0.000 0.000 0.287 50 G HA3 0.066 4.025 3.960 -0.000 0.000 0.287 50 G C 1.168 176.114 174.900 0.076 0.000 1.036 50 G CA 0.885 46.028 45.100 0.071 0.000 0.887 50 G HN 2.222 nan 8.290 nan 0.000 0.505 51 G N -1.786 107.044 108.800 0.049 0.000 2.304 51 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.252 51 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.252 51 G C 0.785 175.715 174.900 0.050 0.000 1.014 51 G CA 1.409 46.533 45.100 0.041 0.000 0.619 51 G HN 2.209 nan 8.290 nan 0.000 0.525 52 S N 0.299 116.043 115.700 0.074 0.000 2.554 52 S HA 0.600 5.070 4.470 -0.000 0.000 0.278 52 S C 1.214 175.851 174.600 0.063 0.000 1.242 52 S CA 0.742 58.977 58.200 0.058 0.000 1.051 52 S CB 1.324 64.555 63.200 0.052 0.000 0.986 52 S HN 1.326 nan 8.310 nan 0.000 0.502 53 S N 2.906 118.628 115.700 0.037 0.000 2.618 53 S HA 0.287 4.756 4.470 -0.000 0.000 0.242 53 S C 0.176 174.784 174.600 0.012 0.000 0.972 53 S CA -0.617 57.602 58.200 0.031 0.000 1.004 53 S CB -0.161 63.052 63.200 0.022 0.000 0.778 53 S HN 0.716 nan 8.310 nan 0.000 0.459 54 E N 2.795 122.997 120.200 0.004 0.000 2.408 54 E HA 0.209 4.559 4.350 -0.000 0.000 0.259 54 E C -2.506 174.070 176.600 -0.039 0.000 1.110 54 E CA -1.948 54.438 56.400 -0.023 0.000 0.929 54 E CB 0.025 29.702 29.700 -0.038 0.000 0.971 54 E HN 0.177 nan 8.360 nan 0.000 0.438 55 P HA -0.110 nan 4.420 nan 0.000 0.261 55 P C -0.585 176.656 177.300 -0.099 0.000 1.173 55 P CA 0.480 63.543 63.100 -0.061 0.000 0.760 55 P CB 0.236 31.897 31.700 -0.066 0.000 0.783 56 C N 1.554 120.808 119.300 -0.076 0.000 3.321 56 C HA 0.940 5.400 4.460 -0.000 0.000 0.329 56 C C -1.223 173.747 174.990 -0.033 0.000 1.394 56 C CA -0.940 58.009 59.018 -0.115 0.000 1.291 56 C CB 1.233 28.927 27.740 -0.076 0.000 1.606 56 C HN 0.652 nan 8.230 nan 0.000 0.463 57 A N 0.943 123.756 122.820 -0.012 0.000 2.486 57 A HA 0.862 5.182 4.320 -0.000 0.000 0.300 57 A C -1.551 176.100 177.584 0.111 0.000 1.048 57 A CA -0.521 51.543 52.037 0.044 0.000 0.696 57 A CB 1.136 20.162 19.000 0.043 0.000 1.278 57 A HN 1.160 nan 8.150 nan 0.000 0.405 58 L N 1.624 122.903 121.223 0.094 0.000 2.372 58 L HA 0.547 4.886 4.340 -0.000 0.000 0.274 58 L C -0.805 176.079 176.870 0.023 0.000 0.988 58 L CA -0.481 54.433 54.840 0.123 0.000 0.833 58 L CB 1.426 43.558 42.059 0.121 0.000 1.236 58 L HN 0.839 nan 8.230 nan 0.000 0.410 59 C N 0.785 120.094 119.300 0.015 0.000 2.973 59 C HA 0.933 5.393 4.460 -0.000 0.000 0.329 59 C C 0.061 175.001 174.990 -0.085 0.000 1.327 59 C CA -0.848 58.095 59.018 -0.126 0.000 1.632 59 C CB 1.954 29.610 27.740 -0.139 0.000 2.098 59 C HN 0.841 nan 8.230 nan 0.000 0.469 60 S N 0.105 115.717 115.700 -0.146 0.000 2.533 60 S HA 0.722 5.192 4.470 -0.000 0.000 0.271 60 S C -1.640 172.996 174.600 0.060 0.000 1.143 60 S CA -0.508 57.675 58.200 -0.029 0.000 0.891 60 S CB 1.431 64.687 63.200 0.093 0.000 1.105 60 S HN 0.921 nan 8.310 nan 0.000 0.468 61 L N 2.476 123.731 121.223 0.053 0.000 2.372 61 L HA 0.643 4.982 4.340 -0.000 0.000 0.273 61 L C -1.607 175.326 176.870 0.104 0.000 0.989 61 L CA -0.197 54.761 54.840 0.197 0.000 0.841 61 L CB 0.839 43.038 42.059 0.233 0.000 1.225 61 L HN 0.946 nan 8.230 nan 0.000 0.414 62 H N 2.586 121.783 119.070 0.211 0.000 2.488 62 H HA 0.785 5.341 4.556 -0.000 0.000 0.322 62 H C -0.531 174.858 175.328 0.101 0.000 1.078 62 H CA -0.210 55.946 56.048 0.179 0.000 1.260 62 H CB 1.701 31.502 29.762 0.065 0.000 1.425 62 H HN 0.595 nan 8.280 nan 0.000 0.471 63 S N 2.350 118.161 115.700 0.184 0.000 2.541 63 S HA 0.443 4.913 4.470 -0.000 0.000 0.271 63 S C -0.866 173.759 174.600 0.042 0.000 1.133 63 S CA -0.811 57.430 58.200 0.069 0.000 0.876 63 S CB 0.781 64.009 63.200 0.047 0.000 1.105 63 S HN 0.566 nan 8.310 nan 0.000 0.470 64 I N 4.382 124.922 120.570 -0.051 0.000 2.269 64 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 64 I C 1.035 177.119 176.117 -0.056 0.000 1.106 64 I CA 0.320 61.581 61.300 -0.064 0.000 1.248 64 I CB -0.293 37.606 38.000 -0.169 0.000 1.444 64 I HN 0.997 nan 8.210 nan 0.000 0.497 65 G N 5.357 114.153 108.800 -0.007 0.000 2.725 65 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 65 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 65 G C 0.279 175.190 174.900 0.019 0.000 1.357 65 G CA -0.581 44.516 45.100 -0.005 0.000 0.866 65 G HN 0.540 nan 8.290 nan 0.000 0.548 66 K N -2.247 118.165 120.400 0.021 0.000 3.341 66 K HA -0.147 4.173 4.320 -0.000 0.000 0.305 66 K C 0.361 177.033 176.600 0.121 0.000 1.270 66 K CA 1.664 57.993 56.287 0.071 0.000 0.897 66 K CB -1.491 31.076 32.500 0.112 0.000 1.264 66 K HN 0.998 nan 8.250 nan 0.000 0.468 67 I N 0.124 120.728 120.570 0.057 0.000 2.436 67 I HA 0.708 4.878 4.170 -0.000 0.000 0.289 67 I C 0.906 176.994 176.117 -0.047 0.000 1.010 67 I CA -0.151 61.170 61.300 0.036 0.000 1.098 67 I CB 1.560 39.608 38.000 0.079 0.000 1.266 67 I HN 0.229 nan 8.210 nan 0.000 0.434 68 G N 3.014 111.739 108.800 -0.126 0.000 2.349 68 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 68 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 68 G C 0.408 175.201 174.900 -0.178 0.000 1.380 68 G CA -0.097 44.929 45.100 -0.123 0.000 0.811 68 G HN 0.687 nan 8.290 nan 0.000 0.519 69 G N 0.151 108.871 108.800 -0.133 0.000 2.514 69 G HA2 0.112 4.072 3.960 -0.000 0.000 0.217 69 G HA3 0.112 4.072 3.960 -0.000 0.000 0.217 69 G C 2.064 176.861 174.900 -0.172 0.000 1.198 69 G CA 2.735 47.756 45.100 -0.133 0.000 0.780 69 G HN 1.648 nan 8.290 nan 0.000 0.565 70 A N 0.009 122.730 122.820 -0.166 0.000 1.898 70 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 70 A C 2.374 179.786 177.584 -0.287 0.000 1.181 70 A CA 2.063 53.990 52.037 -0.182 0.000 0.620 70 A CB -0.474 18.441 19.000 -0.142 0.000 0.819 70 A HN 0.464 nan 8.150 nan 0.000 0.442 71 Q N -0.256 119.321 119.800 -0.372 0.000 2.050 71 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 71 Q C 1.910 177.312 176.000 -0.996 0.000 0.980 71 Q CA 1.638 57.041 55.803 -0.667 0.000 0.840 71 Q CB -0.208 28.168 28.738 -0.603 0.000 0.898 71 Q HN 0.650 nan 8.270 nan 0.000 0.424 72 N N 0.419 118.681 118.700 -0.731 0.000 2.149 72 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 72 N C 1.480 176.716 175.510 -0.457 0.000 1.019 72 N CA 1.173 53.735 53.050 -0.813 0.000 0.857 72 N CB -0.161 37.849 38.487 -0.795 0.000 0.997 72 N HN 0.201 nan 8.380 nan 0.000 0.426 73 R N 0.188 120.508 120.500 -0.299 0.000 2.092 73 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 73 R C 2.204 178.436 176.300 -0.115 0.000 1.119 73 R CA 1.138 57.156 56.100 -0.137 0.000 0.970 73 R CB -0.209 30.027 30.300 -0.107 0.000 0.864 73 R HN 0.147 nan 8.270 nan 0.000 0.440 74 S N 0.106 115.675 115.700 -0.218 0.000 2.356 74 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 74 S C 1.657 176.252 174.600 -0.009 0.000 1.032 74 S CA 1.171 59.284 58.200 -0.145 0.000 1.005 74 S CB -0.318 62.745 63.200 -0.229 0.000 0.867 74 S HN 0.266 nan 8.310 nan 0.000 0.449 75 Y N 2.360 122.619 120.300 -0.067 0.000 2.114 75 Y HA -0.145 4.405 4.550 -0.000 0.000 0.282 75 Y C 2.955 178.896 175.900 0.069 0.000 1.165 75 Y CA 0.608 58.701 58.100 -0.011 0.000 1.148 75 Y CB -1.390 37.075 38.460 0.008 0.000 0.972 75 Y HN 0.189 nan 8.280 nan 0.000 0.504 76 S N -0.367 115.504 115.700 0.285 0.000 2.382 76 S HA -0.203 4.266 4.470 -0.000 0.000 0.228 76 S C 2.025 176.707 174.600 0.138 0.000 1.027 76 S CA 1.494 59.841 58.200 0.246 0.000 0.991 76 S CB -0.250 63.094 63.200 0.242 0.000 0.823 76 S HN 0.260 nan 8.310 nan 0.000 0.469 77 K N 1.418 121.871 120.400 0.089 0.000 1.991 77 K HA -0.072 4.247 4.320 -0.000 0.000 0.212 77 K C 1.974 178.608 176.600 0.057 0.000 1.049 77 K CA 1.091 57.411 56.287 0.055 0.000 0.932 77 K CB -0.775 31.741 32.500 0.027 0.000 0.717 77 K HN 0.237 nan 8.250 nan 0.000 0.441 78 L N 0.270 121.530 121.223 0.061 0.000 1.955 78 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 78 L C 1.871 178.760 176.870 0.031 0.000 1.072 78 L CA 1.740 56.605 54.840 0.042 0.000 0.755 78 L CB -0.888 41.198 42.059 0.044 0.000 0.888 78 L HN 0.181 nan 8.230 nan 0.000 0.432 79 L N -0.382 120.854 121.223 0.022 0.000 2.043 79 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 79 L C 2.751 179.677 176.870 0.094 0.000 1.075 79 L CA 1.782 56.626 54.840 0.007 0.000 0.752 79 L CB -1.985 40.059 42.059 -0.025 0.000 0.891 79 L HN 0.480 nan 8.230 nan 0.000 0.432 80 C N -0.607 118.752 119.300 0.098 0.000 2.425 80 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 80 C C 2.837 177.867 174.990 0.066 0.000 1.280 80 C CA 0.574 59.643 59.018 0.085 0.000 1.744 80 C CB -1.534 26.249 27.740 0.072 0.000 1.989 80 C HN 0.687 nan 8.230 nan 0.000 0.491 81 G N 0.132 108.967 108.800 0.059 0.000 2.402 81 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.216 81 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.216 81 G C 1.588 176.529 174.900 0.068 0.000 1.162 81 G CA 0.426 45.555 45.100 0.049 0.000 0.777 81 G HN 0.503 nan 8.290 nan 0.000 0.539 82 L N -0.133 121.147 121.223 0.096 0.000 2.027 82 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 82 L C 2.898 179.886 176.870 0.197 0.000 1.074 82 L CA 0.647 55.584 54.840 0.162 0.000 0.745 82 L CB -0.332 41.835 42.059 0.180 0.000 0.898 82 L HN 0.191 nan 8.230 nan 0.000 0.433 83 L N -0.693 120.640 121.223 0.184 0.000 2.093 83 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 83 L C 2.801 179.694 176.870 0.038 0.000 1.085 83 L CA 1.039 55.962 54.840 0.138 0.000 0.755 83 L CB -0.693 41.453 42.059 0.145 0.000 0.904 83 L HN 0.227 nan 8.230 nan 0.000 0.435 84 A N -0.335 122.505 122.820 0.033 0.000 1.897 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 84 A C 2.278 179.859 177.584 -0.005 0.000 1.181 84 A CA 1.652 53.689 52.037 -0.000 0.000 0.620 84 A CB -0.342 18.659 19.000 0.000 0.000 0.821 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 E N -0.843 119.366 120.200 0.016 0.000 2.021 85 E HA -0.150 4.200 4.350 -0.000 0.000 0.189 85 E C 2.234 178.827 176.600 -0.012 0.000 0.980 85 E CA 0.567 56.973 56.400 0.010 0.000 0.803 85 E CB -0.044 29.675 29.700 0.032 0.000 0.766 85 E HN 0.269 nan 8.360 nan 0.000 0.449 86 R N -0.070 120.425 120.500 -0.008 0.000 2.090 86 R HA -0.027 4.313 4.340 -0.000 0.000 0.228 86 R C 1.845 178.008 176.300 -0.229 0.000 1.110 86 R CA 0.698 56.733 56.100 -0.108 0.000 0.973 86 R CB -0.324 29.917 30.300 -0.098 0.000 0.869 86 R HN 0.246 nan 8.270 nan 0.000 0.440 87 L N -0.165 120.940 121.223 -0.197 0.000 2.766 87 L HA 0.278 4.618 4.340 -0.000 0.000 0.242 87 L C 0.280 177.085 176.870 -0.108 0.000 1.136 87 L CA 0.318 55.042 54.840 -0.192 0.000 0.933 87 L CB 0.021 41.958 42.059 -0.202 0.000 1.241 87 L HN 0.108 nan 8.230 nan 0.000 0.522 88 R N -0.177 120.277 120.500 -0.077 0.000 3.651 88 R HA -0.168 4.172 4.340 -0.000 0.000 0.292 88 R C -0.231 176.032 176.300 -0.061 0.000 1.161 88 R CA 0.432 56.496 56.100 -0.059 0.000 0.787 88 R CB -2.280 27.985 30.300 -0.057 0.000 1.249 88 R HN 0.230 nan 8.270 nan 0.000 0.476 89 I N 0.592 121.127 120.570 -0.059 0.000 2.321 89 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 89 I C 1.005 177.074 176.117 -0.079 0.000 0.998 89 I CA -0.329 60.927 61.300 -0.073 0.000 1.227 89 I CB 1.787 39.749 38.000 -0.063 0.000 1.368 89 I HN 0.013 nan 8.210 nan 0.000 0.466 90 S N 8.603 124.238 115.700 -0.109 0.000 2.525 90 S HA 0.138 4.607 4.470 -0.000 0.000 0.285 90 S C -0.998 173.520 174.600 -0.137 0.000 1.283 90 S CA -1.141 56.992 58.200 -0.113 0.000 1.072 90 S CB 0.647 63.769 63.200 -0.131 0.000 0.867 90 S HN 0.450 nan 8.310 nan 0.000 0.492 91 P HA -0.147 nan 4.420 nan 0.000 0.220 91 P C 0.663 177.898 177.300 -0.108 0.000 1.144 91 P CA 1.080 64.140 63.100 -0.067 0.000 0.800 91 P CB -0.131 31.557 31.700 -0.019 0.000 0.772 92 D N -0.833 119.479 120.400 -0.146 0.000 2.349 92 D HA -0.090 4.549 4.640 -0.000 0.000 0.224 92 D C 1.132 177.172 176.300 -0.433 0.000 1.029 92 D CA 0.250 54.148 54.000 -0.169 0.000 0.879 92 D CB -0.484 40.258 40.800 -0.097 0.000 0.906 92 D HN 0.189 nan 8.370 nan 0.000 0.528 93 R N -0.038 120.090 120.500 -0.620 0.000 2.700 93 R HA 0.339 4.678 4.340 -0.000 0.000 0.399 93 R C -0.922 174.820 176.300 -0.930 0.000 1.115 93 R CA -0.230 55.079 56.100 -1.318 0.000 1.058 93 R CB 1.523 31.294 30.300 -0.882 0.000 1.389 93 R HN -0.030 nan 8.270 nan 0.000 0.582 94 V N 1.130 120.759 119.914 -0.474 0.000 2.588 94 V HA 0.408 4.527 4.120 -0.000 0.000 0.304 94 V C -1.156 174.978 176.094 0.066 0.000 1.042 94 V CA -0.873 61.358 62.300 -0.116 0.000 0.877 94 V CB 2.101 33.916 31.823 -0.013 0.000 0.996 94 V HN 0.070 nan 8.190 nan 0.000 0.425 95 Y N 4.280 124.706 120.300 0.211 0.000 2.409 95 Y HA 0.722 5.272 4.550 -0.000 0.000 0.343 95 Y C -0.089 175.847 175.900 0.061 0.000 0.973 95 Y CA -1.683 56.512 58.100 0.159 0.000 1.064 95 Y CB 2.049 40.602 38.460 0.155 0.000 1.207 95 Y HN 0.437 nan 8.280 nan 0.000 0.452 96 I N 3.260 123.927 120.570 0.161 0.000 2.468 96 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 96 I C -0.886 175.025 176.117 -0.342 0.000 1.039 96 I CA -0.601 60.649 61.300 -0.082 0.000 1.074 96 I CB 1.682 39.607 38.000 -0.125 0.000 1.228 96 I HN 0.524 nan 8.210 nan 0.000 0.436 97 N N 5.204 123.721 118.700 -0.304 0.000 2.434 97 N HA 0.396 5.136 4.740 -0.000 0.000 0.272 97 N C -1.437 173.711 175.510 -0.604 0.000 1.040 97 N CA -0.395 52.416 53.050 -0.398 0.000 0.956 97 N CB 0.859 39.233 38.487 -0.190 0.000 1.108 97 N HN 0.388 nan 8.380 nan 0.000 0.481 98 Y N 1.949 122.044 120.300 -0.341 0.000 2.330 98 Y HA 0.336 4.886 4.550 -0.001 0.000 0.336 98 Y C -0.693 174.903 175.900 -0.507 0.000 1.036 98 Y CA -0.545 57.408 58.100 -0.246 0.000 1.125 98 Y CB 0.802 39.223 38.460 -0.066 0.000 1.194 98 Y HN 0.436 nan 8.280 nan 0.000 0.469 99 Y N 1.501 121.821 120.300 0.033 0.000 2.329 99 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 99 Y C -0.589 175.354 175.900 0.073 0.000 0.992 99 Y CA -1.402 56.703 58.100 0.008 0.000 1.151 99 Y CB 1.386 39.783 38.460 -0.106 0.000 1.150 99 Y HN 0.514 nan 8.280 nan 0.000 0.450 100 D N 4.636 125.152 120.400 0.194 0.000 2.411 100 D HA 0.192 4.831 4.640 -0.000 0.000 0.225 100 D C -0.481 175.905 176.300 0.145 0.000 1.156 100 D CA -0.142 53.941 54.000 0.138 0.000 0.874 100 D CB 0.529 41.379 40.800 0.082 0.000 1.034 100 D HN 0.336 nan 8.370 nan 0.000 0.502 101 M N 2.476 122.162 119.600 0.145 0.000 2.249 101 M HA 0.180 4.660 4.480 -0.000 0.000 0.351 101 M C 0.541 176.887 176.300 0.078 0.000 1.180 101 M CA -0.484 54.892 55.300 0.127 0.000 1.127 101 M CB 0.728 33.407 32.600 0.132 0.000 1.546 101 M HN 0.294 nan 8.290 nan 0.000 0.461 102 N N 1.255 120.002 118.700 0.079 0.000 2.472 102 N HA 0.253 4.993 4.740 -0.000 0.000 0.277 102 N C 0.593 176.149 175.510 0.077 0.000 1.081 102 N CA 0.168 53.256 53.050 0.064 0.000 0.973 102 N CB 1.491 40.016 38.487 0.063 0.000 1.105 102 N HN 0.723 nan 8.380 nan 0.000 0.470 103 A N 4.050 126.912 122.820 0.071 0.000 1.997 103 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 103 A C 1.952 179.637 177.584 0.170 0.000 1.172 103 A CA 2.202 54.313 52.037 0.122 0.000 0.645 103 A CB -0.758 18.307 19.000 0.109 0.000 0.813 103 A HN 0.797 nan 8.150 nan 0.000 0.454 104 A N -0.859 122.031 122.820 0.116 0.000 2.168 104 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 104 A C 1.408 179.049 177.584 0.096 0.000 1.152 104 A CA 1.159 53.257 52.037 0.100 0.000 0.716 104 A CB -0.288 18.754 19.000 0.071 0.000 0.794 104 A HN 0.488 nan 8.150 nan 0.000 0.465 105 N N -0.308 118.453 118.700 0.102 0.000 2.251 105 N HA 0.198 4.937 4.740 -0.000 0.000 0.217 105 N C -0.875 174.700 175.510 0.109 0.000 1.124 105 N CA 0.313 53.417 53.050 0.089 0.000 0.843 105 N CB 1.068 39.601 38.487 0.076 0.000 1.024 105 N HN 0.137 nan 8.380 nan 0.000 0.501 106 V N 0.168 120.184 119.914 0.170 0.000 2.443 106 V HA 0.600 4.720 4.120 -0.000 0.000 0.293 106 V C 0.503 176.750 176.094 0.256 0.000 1.021 106 V CA -1.107 61.334 62.300 0.234 0.000 0.848 106 V CB 1.532 33.551 31.823 0.328 0.000 0.998 106 V HN 0.101 nan 8.190 nan 0.000 0.424 107 G N 3.143 112.045 108.800 0.171 0.000 2.367 107 G HA2 0.594 4.554 3.960 -0.000 0.000 0.314 107 G HA3 0.594 4.554 3.960 -0.000 0.000 0.314 107 G C -1.562 173.444 174.900 0.177 0.000 1.130 107 G CA -0.441 44.724 45.100 0.109 0.000 0.864 107 G HN 0.842 nan 8.290 nan 0.000 0.486 108 W N 2.412 123.599 121.300 -0.188 0.000 3.645 108 W HA 0.401 5.061 4.660 -0.000 0.000 0.285 108 W C -0.114 176.274 176.519 -0.217 0.000 1.266 108 W CA -0.833 56.390 57.345 -0.204 0.000 1.212 108 W CB 0.643 29.896 29.460 -0.346 0.000 1.306 108 W HN 0.802 nan 8.180 nan 0.000 0.552 109 N N 4.803 122.912 118.700 -0.985 0.000 2.688 109 N HA -0.333 4.407 4.740 -0.000 0.000 0.258 109 N C 0.120 175.317 175.510 -0.522 0.000 1.016 109 N CA 1.595 54.041 53.050 -1.007 0.000 0.747 109 N CB -0.880 36.488 38.487 -1.866 0.000 0.895 109 N HN 0.870 nan 8.380 nan 0.000 0.543 110 N N -1.377 117.132 118.700 -0.319 0.000 2.753 110 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 110 N C -0.547 174.876 175.510 -0.146 0.000 1.097 110 N CA 1.358 54.290 53.050 -0.195 0.000 0.786 110 N CB -0.915 37.464 38.487 -0.179 0.000 1.137 110 N HN 0.546 nan 8.380 nan 0.000 0.566 111 S N -2.623 112.990 115.700 -0.145 0.000 2.930 111 S HA 0.720 5.189 4.470 -0.000 0.000 0.306 111 S C -0.935 173.628 174.600 -0.061 0.000 1.238 111 S CA -0.040 58.109 58.200 -0.085 0.000 1.000 111 S CB 0.865 64.017 63.200 -0.080 0.000 1.342 111 S HN 0.330 nan 8.310 nan 0.000 0.575 112 T N -0.925 113.609 114.554 -0.033 0.000 2.883 112 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 112 T C -0.155 174.532 174.700 -0.023 0.000 1.041 112 T CA -0.402 61.701 62.100 0.004 0.000 1.007 112 T CB 0.605 69.515 68.868 0.070 0.000 1.220 112 T HN 0.314 nan 8.240 nan 0.000 0.552 113 F N 0.982 121.012 119.950 0.133 0.000 2.797 113 F HA 0.515 5.041 4.527 -0.000 0.000 0.302 113 F C 1.903 177.741 175.800 0.063 0.000 1.130 113 F CA -0.183 57.879 58.000 0.103 0.000 1.387 113 F CB -0.686 38.339 39.000 0.041 0.000 1.107 113 F HN 0.828 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.939 122.820 0.198 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.114 52.037 0.128 0.000 0.836 114 A CB 0.000 19.055 19.000 0.091 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486