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 3b9s_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 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 2 M N 1.961 121.649 119.600 0.147 0.000 2.197 2 M HA 0.648 5.124 4.480 -0.006 0.000 0.301 2 M C -1.972 174.488 176.300 0.266 0.000 0.987 2 M CA -0.660 54.738 55.300 0.164 0.000 0.921 2 M CB 1.416 34.076 32.600 0.100 0.000 1.569 2 M HN 0.403 nan 8.290 nan 0.000 0.431 3 F N 6.584 126.574 119.950 0.066 0.000 2.467 3 F HA 0.692 5.216 4.527 -0.005 0.000 0.336 3 F C -1.764 174.078 175.800 0.071 0.000 1.123 3 F CA -0.831 57.202 58.000 0.055 0.000 0.964 3 F CB 1.001 39.997 39.000 -0.008 0.000 1.136 3 F HN 0.487 nan 8.300 nan 0.000 0.447 4 I N 6.944 127.133 120.570 -0.635 0.000 2.436 4 I HA 0.483 4.650 4.170 -0.006 0.000 0.289 4 I C -0.972 174.664 176.117 -0.801 0.000 1.010 4 I CA -0.966 60.015 61.300 -0.531 0.000 1.098 4 I CB 1.889 39.758 38.000 -0.218 0.000 1.266 4 I HN 0.425 nan 8.210 nan 0.000 0.434 5 V N 7.143 126.700 119.914 -0.595 0.000 2.444 5 V HA 0.575 4.692 4.120 -0.006 0.000 0.294 5 V C -1.004 174.962 176.094 -0.212 0.000 1.022 5 V CA -0.295 61.790 62.300 -0.360 0.000 0.850 5 V CB 1.506 33.235 31.823 -0.156 0.000 0.992 5 V HN 0.764 nan 8.190 nan 0.000 0.426 6 N N 4.225 122.837 118.700 -0.147 0.000 2.400 6 N HA 0.511 5.248 4.740 -0.006 0.000 0.288 6 N C -0.749 174.742 175.510 -0.032 0.000 1.024 6 N CA -0.260 52.734 53.050 -0.092 0.000 0.894 6 N CB 2.102 40.543 38.487 -0.077 0.000 1.173 6 N HN 0.766 nan 8.380 nan 0.000 0.487 7 T N -0.051 114.490 114.554 -0.021 0.000 2.894 7 T HA 0.165 4.511 4.350 -0.006 0.000 0.309 7 T C 0.313 175.008 174.700 -0.007 0.000 1.208 7 T CA -0.720 61.376 62.100 -0.007 0.000 1.016 7 T CB 0.822 69.687 68.868 -0.004 0.000 1.192 7 T HN 0.587 nan 8.240 nan 0.000 0.491 8 N N 2.147 120.844 118.700 -0.006 0.000 2.461 8 N HA 0.035 4.772 4.740 -0.006 0.000 0.188 8 N C 0.462 175.963 175.510 -0.015 0.000 1.134 8 N CA 0.050 53.096 53.050 -0.006 0.000 0.878 8 N CB -0.369 38.118 38.487 0.000 0.000 0.972 8 N HN 0.324 nan 8.380 nan 0.000 0.456 9 V N 3.263 123.162 119.914 -0.024 0.000 2.599 9 V HA 0.096 4.213 4.120 -0.006 0.000 0.300 9 V C -1.854 174.222 176.094 -0.029 0.000 1.034 9 V CA -0.918 61.361 62.300 -0.036 0.000 1.115 9 V CB 0.495 32.285 31.823 -0.056 0.000 0.934 9 V HN 0.222 nan 8.190 nan 0.000 0.485 10 P HA 0.162 nan 4.420 nan 0.000 0.274 10 P C 0.479 177.767 177.300 -0.019 0.000 1.231 10 P CA -0.507 62.582 63.100 -0.018 0.000 0.790 10 P CB 0.727 32.417 31.700 -0.016 0.000 0.951 11 R N 3.840 124.337 120.500 -0.006 0.000 2.134 11 R HA -0.240 4.096 4.340 -0.006 0.000 0.248 11 R C 2.030 178.327 176.300 -0.006 0.000 1.143 11 R CA 2.640 58.742 56.100 0.002 0.000 0.957 11 R CB -1.827 28.481 30.300 0.013 0.000 0.867 11 R HN 0.543 nan 8.270 nan 0.000 0.441 12 A N -0.910 121.904 122.820 -0.009 0.000 2.076 12 A HA -0.094 4.222 4.320 -0.006 0.000 0.220 12 A C 2.052 179.620 177.584 -0.027 0.000 1.160 12 A CA 1.860 53.889 52.037 -0.012 0.000 0.653 12 A CB -0.432 18.562 19.000 -0.011 0.000 0.801 12 A HN 0.444 nan 8.150 nan 0.000 0.455 13 S N -0.758 114.916 115.700 -0.042 0.000 2.558 13 S HA 0.131 4.598 4.470 -0.006 0.000 0.217 13 S C 0.435 174.967 174.600 -0.114 0.000 0.975 13 S CA -0.006 58.153 58.200 -0.069 0.000 0.912 13 S CB 0.004 63.162 63.200 -0.070 0.000 0.776 13 S HN 0.230 nan 8.310 nan 0.000 0.526 14 V N 5.492 125.346 119.914 -0.100 0.000 2.405 14 V HA 0.204 4.320 4.120 -0.006 0.000 0.264 14 V C -1.970 174.076 176.094 -0.080 0.000 1.048 14 V CA -1.979 60.230 62.300 -0.151 0.000 0.966 14 V CB 0.083 31.878 31.823 -0.047 0.000 1.015 14 V HN 0.209 nan 8.190 nan 0.000 0.477 15 P HA 0.115 nan 4.420 nan 0.000 0.269 15 P C -0.403 176.943 177.300 0.077 0.000 1.209 15 P CA -0.439 62.653 63.100 -0.012 0.000 0.776 15 P CB 0.603 32.292 31.700 -0.017 0.000 0.876 16 D N 1.273 121.711 120.400 0.063 0.000 2.583 16 D HA 0.161 4.798 4.640 -0.006 0.000 0.232 16 D C 1.671 178.033 176.300 0.104 0.000 1.128 16 D CA 1.994 56.040 54.000 0.076 0.000 0.859 16 D CB -0.283 40.546 40.800 0.049 0.000 1.169 16 D HN 0.719 nan 8.370 nan 0.000 0.481 17 G N 1.972 110.839 108.800 0.111 0.000 2.159 17 G HA2 -0.384 3.572 3.960 -0.006 0.000 0.256 17 G HA3 -0.384 3.572 3.960 -0.006 0.000 0.256 17 G C 0.872 175.863 174.900 0.152 0.000 0.977 17 G CA 0.287 45.450 45.100 0.103 0.000 0.652 17 G HN 0.470 nan 8.290 nan 0.000 0.531 18 F N 0.773 120.743 119.950 0.032 0.000 2.095 18 F HA 0.040 4.563 4.527 -0.006 0.000 0.298 18 F C 2.402 178.236 175.800 0.056 0.000 1.104 18 F CA 2.204 60.229 58.000 0.043 0.000 1.232 18 F CB -0.393 38.635 39.000 0.047 0.000 0.987 18 F HN 0.160 nan 8.300 nan 0.000 0.475 19 L N -0.372 120.834 121.223 -0.028 0.000 2.083 19 L HA -0.188 4.149 4.340 -0.006 0.000 0.209 19 L C 2.629 179.441 176.870 -0.097 0.000 1.083 19 L CA 1.792 56.567 54.840 -0.109 0.000 0.752 19 L CB -1.578 40.487 42.059 0.010 0.000 0.899 19 L HN 0.053 nan 8.230 nan 0.000 0.433 20 S N -1.116 114.561 115.700 -0.039 0.000 2.383 20 S HA -0.201 4.266 4.470 -0.006 0.000 0.227 20 S C 1.953 176.520 174.600 -0.055 0.000 1.026 20 S CA 1.126 59.305 58.200 -0.034 0.000 0.981 20 S CB -0.099 63.099 63.200 -0.004 0.000 0.818 20 S HN 0.509 nan 8.310 nan 0.000 0.472 21 E N 1.075 121.239 120.200 -0.061 0.000 2.051 21 E HA -0.133 4.213 4.350 -0.006 0.000 0.192 21 E C 1.953 178.469 176.600 -0.140 0.000 0.991 21 E CA 0.942 57.303 56.400 -0.064 0.000 0.799 21 E CB -0.186 29.520 29.700 0.010 0.000 0.748 21 E HN 0.405 nan 8.360 nan 0.000 0.449 22 L N 0.516 121.573 121.223 -0.276 0.000 1.990 22 L HA -0.245 4.091 4.340 -0.006 0.000 0.213 22 L C 2.722 179.491 176.870 -0.168 0.000 1.072 22 L CA 1.909 56.582 54.840 -0.279 0.000 0.755 22 L CB -0.824 41.026 42.059 -0.348 0.000 0.889 22 L HN 0.250 nan 8.230 nan 0.000 0.432 23 T N -1.093 113.391 114.554 -0.115 0.000 2.684 23 T HA -0.263 4.083 4.350 -0.006 0.000 0.267 23 T C 1.891 176.547 174.700 -0.072 0.000 1.036 23 T CA 1.455 63.511 62.100 -0.073 0.000 1.148 23 T CB -0.252 68.588 68.868 -0.048 0.000 0.863 23 T HN 0.376 nan 8.240 nan 0.000 0.436 24 Q N 0.458 120.218 119.800 -0.066 0.000 2.030 24 Q HA -0.141 4.196 4.340 -0.006 0.000 0.204 24 Q C 2.768 178.734 176.000 -0.056 0.000 0.986 24 Q CA 1.176 56.949 55.803 -0.051 0.000 0.843 24 Q CB -0.182 28.533 28.738 -0.039 0.000 0.904 24 Q HN 0.556 nan 8.270 nan 0.000 0.420 25 Q N 0.329 120.086 119.800 -0.072 0.000 2.096 25 Q HA -0.136 4.200 4.340 -0.006 0.000 0.204 25 Q C 2.239 178.186 176.000 -0.089 0.000 0.982 25 Q CA 1.073 56.832 55.803 -0.073 0.000 0.850 25 Q CB -0.216 28.470 28.738 -0.086 0.000 0.901 25 Q HN 0.423 nan 8.270 nan 0.000 0.422 26 L N 0.174 121.320 121.223 -0.128 0.000 2.093 26 L HA -0.124 4.213 4.340 -0.006 0.000 0.208 26 L C 2.529 179.341 176.870 -0.097 0.000 1.085 26 L CA 0.811 55.559 54.840 -0.153 0.000 0.755 26 L CB -0.597 41.354 42.059 -0.180 0.000 0.904 26 L HN 0.128 nan 8.230 nan 0.000 0.435 27 A N -0.454 122.325 122.820 -0.068 0.000 1.865 27 A HA -0.251 4.066 4.320 -0.006 0.000 0.217 27 A C 2.256 179.824 177.584 -0.026 0.000 1.191 27 A CA 1.514 53.524 52.037 -0.044 0.000 0.623 27 A CB -0.480 18.495 19.000 -0.041 0.000 0.826 27 A HN 0.411 nan 8.150 nan 0.000 0.444 28 Q N -0.666 119.121 119.800 -0.023 0.000 2.045 28 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 28 Q C 2.470 178.480 176.000 0.017 0.000 0.991 28 Q CA 1.886 57.686 55.803 -0.006 0.000 0.851 28 Q CB -0.603 28.130 28.738 -0.008 0.000 0.911 28 Q HN 0.682 nan 8.270 nan 0.000 0.418 29 A N 0.902 123.739 122.820 0.028 0.000 1.897 29 A HA -0.117 4.199 4.320 -0.006 0.000 0.215 29 A C 2.271 179.961 177.584 0.177 0.000 1.181 29 A CA 1.967 54.075 52.037 0.119 0.000 0.620 29 A CB -0.636 18.467 19.000 0.171 0.000 0.821 29 A HN 0.541 nan 8.150 nan 0.000 0.443 30 T N -4.486 110.105 114.554 0.062 0.000 3.067 30 T HA 0.365 4.712 4.350 -0.006 0.000 0.257 30 T C 1.499 176.228 174.700 0.047 0.000 1.105 30 T CA 1.172 63.312 62.100 0.067 0.000 1.104 30 T CB -0.070 68.767 68.868 -0.052 0.000 0.925 30 T HN 1.684 nan 8.240 nan 0.000 0.498 31 G N 1.599 110.413 108.800 0.023 0.000 2.148 31 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.254 31 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.254 31 G C -0.009 174.889 174.900 -0.005 0.000 0.981 31 G CA 0.109 45.214 45.100 0.009 0.000 0.670 31 G HN 0.594 nan 8.290 nan 0.000 0.528 32 K N 0.520 120.913 120.400 -0.012 0.000 2.110 32 K HA 0.494 4.810 4.320 -0.006 0.000 0.263 32 K C -2.477 174.118 176.600 -0.009 0.000 0.975 32 K CA -2.068 54.210 56.287 -0.015 0.000 0.895 32 K CB 1.233 33.716 32.500 -0.028 0.000 1.060 32 K HN 0.014 nan 8.250 nan 0.000 0.448 33 P HA 0.093 nan 4.420 nan 0.000 0.268 33 P C -1.977 175.291 177.300 -0.054 0.000 1.205 33 P CA -1.126 61.960 63.100 -0.023 0.000 0.771 33 P CB 0.117 31.806 31.700 -0.018 0.000 0.858 34 P HA -0.226 nan 4.420 nan 0.000 0.217 34 P C 1.443 178.672 177.300 -0.118 0.000 1.148 34 P CA 1.470 64.524 63.100 -0.076 0.000 0.828 34 P CB -0.290 31.369 31.700 -0.069 0.000 0.783 35 Q N -1.588 118.077 119.800 -0.226 0.000 2.291 35 Q HA -0.172 4.165 4.340 -0.006 0.000 0.206 35 Q C 1.087 176.818 176.000 -0.450 0.000 0.976 35 Q CA 1.455 57.030 55.803 -0.381 0.000 0.875 35 Q CB -0.916 27.479 28.738 -0.571 0.000 0.927 35 Q HN 0.349 nan 8.270 nan 0.000 0.450 36 Y N 0.357 120.621 120.300 -0.060 0.000 2.458 36 Y HA 0.370 4.917 4.550 -0.005 0.000 0.256 36 Y C 0.460 176.314 175.900 -0.077 0.000 1.159 36 Y CA -0.922 57.116 58.100 -0.103 0.000 1.261 36 Y CB 0.876 39.212 38.460 -0.207 0.000 1.119 36 Y HN -0.002 nan 8.280 nan 0.000 0.524 37 I N 1.355 121.957 120.570 0.054 0.000 2.416 37 I HA 0.309 4.476 4.170 -0.006 0.000 0.288 37 I C 0.154 176.303 176.117 0.053 0.000 1.051 37 I CA -0.428 60.895 61.300 0.038 0.000 1.375 37 I CB 0.908 38.908 38.000 -0.000 0.000 1.407 37 I HN 0.002 nan 8.210 nan 0.000 0.516 38 A N 6.914 129.778 122.820 0.074 0.000 2.330 38 A HA 0.817 5.134 4.320 -0.006 0.000 0.327 38 A C -0.580 177.066 177.584 0.105 0.000 1.155 38 A CA -0.498 51.588 52.037 0.081 0.000 0.803 38 A CB 1.439 20.489 19.000 0.084 0.000 1.208 38 A HN 0.599 nan 8.150 nan 0.000 0.477 39 V N 0.129 120.102 119.914 0.099 0.000 2.841 39 V HA 0.774 4.891 4.120 -0.006 0.000 0.310 39 V C -0.778 175.408 176.094 0.154 0.000 1.090 39 V CA -0.516 61.866 62.300 0.137 0.000 0.930 39 V CB 1.504 33.390 31.823 0.105 0.000 1.014 39 V HN 1.106 nan 8.190 nan 0.000 0.425 40 H N 1.955 121.024 119.070 -0.002 0.000 2.966 40 H HA 0.773 5.325 4.556 -0.006 0.000 0.347 40 H C -2.164 173.145 175.328 -0.033 0.000 1.048 40 H CA -0.611 55.426 56.048 -0.018 0.000 1.295 40 H CB 2.361 32.102 29.762 -0.036 0.000 1.744 40 H HN 0.728 nan 8.280 nan 0.000 0.513 41 V N 6.052 126.062 119.914 0.161 0.000 2.487 41 V HA 0.251 4.367 4.120 -0.006 0.000 0.298 41 V C -0.453 175.648 176.094 0.011 0.000 1.028 41 V CA -0.742 61.590 62.300 0.054 0.000 0.860 41 V CB 1.685 33.639 31.823 0.218 0.000 0.991 41 V HN 0.532 nan 8.190 nan 0.000 0.427 42 V N 7.294 127.147 119.914 -0.101 0.000 2.305 42 V HA 0.383 4.499 4.120 -0.006 0.000 0.275 42 V C -2.089 173.991 176.094 -0.023 0.000 1.020 42 V CA -1.409 60.849 62.300 -0.070 0.000 0.811 42 V CB 1.289 33.013 31.823 -0.165 0.000 1.031 42 V HN 0.699 nan 8.190 nan 0.000 0.439 43 P HA 0.318 nan 4.420 nan 0.000 0.293 43 P C -0.100 177.201 177.300 0.002 0.000 1.304 43 P CA -0.050 63.052 63.100 0.005 0.000 0.767 43 P CB 0.686 32.392 31.700 0.011 0.000 1.247 44 D N -3.146 117.253 120.400 -0.001 0.000 2.983 44 D HA -0.122 4.514 4.640 -0.006 0.000 0.225 44 D C -0.134 176.167 176.300 0.001 0.000 1.174 44 D CA 0.975 54.975 54.000 0.000 0.000 0.831 44 D CB -0.796 40.007 40.800 0.004 0.000 1.104 44 D HN 0.404 nan 8.370 nan 0.000 0.421 45 Q N 0.158 119.958 119.800 -0.001 0.000 2.340 45 Q HA 0.304 4.641 4.340 -0.006 0.000 0.249 45 Q C 0.413 176.416 176.000 0.006 0.000 0.957 45 Q CA -0.521 55.283 55.803 0.002 0.000 0.882 45 Q CB 1.059 29.796 28.738 -0.002 0.000 1.235 45 Q HN 0.229 nan 8.270 nan 0.000 0.439 46 L N 4.998 126.225 121.223 0.008 0.000 2.385 46 L HA 0.245 4.582 4.340 -0.006 0.000 0.285 46 L C -0.524 176.355 176.870 0.015 0.000 1.125 46 L CA 0.597 55.443 54.840 0.010 0.000 0.890 46 L CB -0.588 41.477 42.059 0.009 0.000 1.251 46 L HN 0.613 nan 8.230 nan 0.000 0.445 47 M N 3.522 123.134 119.600 0.020 0.000 2.569 47 M HA 0.958 5.435 4.480 -0.006 0.000 0.279 47 M C -1.252 175.072 176.300 0.040 0.000 1.253 47 M CA -0.751 54.567 55.300 0.031 0.000 0.867 47 M CB 2.072 34.695 32.600 0.039 0.000 1.727 47 M HN 0.322 nan 8.290 nan 0.000 0.467 48 A N 1.380 124.230 122.820 0.049 0.000 2.475 48 A HA 0.898 5.215 4.320 -0.006 0.000 0.301 48 A C -2.204 175.439 177.584 0.099 0.000 1.059 48 A CA -0.591 51.485 52.037 0.065 0.000 0.710 48 A CB 1.731 20.753 19.000 0.036 0.000 1.288 48 A HN 0.917 nan 8.150 nan 0.000 0.408 49 F N 1.399 121.319 119.950 -0.049 0.000 2.536 49 F HA 0.530 5.054 4.527 -0.006 0.000 0.322 49 F C 1.009 176.771 175.800 -0.063 0.000 1.144 49 F CA 0.711 58.660 58.000 -0.085 0.000 0.924 49 F CB 1.844 40.751 39.000 -0.154 0.000 1.181 49 F HN 1.437 nan 8.300 nan 0.000 0.438 50 G N 3.422 112.179 108.800 -0.071 0.000 2.225 50 G HA2 -0.034 3.922 3.960 -0.006 0.000 0.267 50 G HA3 -0.034 3.922 3.960 -0.006 0.000 0.267 50 G C 1.072 175.996 174.900 0.041 0.000 1.024 50 G CA 0.551 45.666 45.100 0.026 0.000 0.784 50 G HN 2.193 nan 8.290 nan 0.000 0.507 51 G N -1.885 106.927 108.800 0.020 0.000 2.184 51 G HA2 0.003 3.959 3.960 -0.006 0.000 0.264 51 G HA3 0.003 3.959 3.960 -0.006 0.000 0.264 51 G C 0.604 175.525 174.900 0.036 0.000 0.975 51 G CA 1.478 46.591 45.100 0.022 0.000 0.642 51 G HN 2.267 nan 8.290 nan 0.000 0.536 52 S N -0.026 115.710 115.700 0.061 0.000 2.489 52 S HA 0.633 5.099 4.470 -0.006 0.000 0.291 52 S C 1.328 175.959 174.600 0.052 0.000 1.151 52 S CA 0.723 58.955 58.200 0.052 0.000 1.082 52 S CB 1.487 64.720 63.200 0.054 0.000 1.019 52 S HN 1.286 nan 8.310 nan 0.000 0.492 53 S N 2.881 118.599 115.700 0.030 0.000 2.634 53 S HA 0.209 4.675 4.470 -0.006 0.000 0.221 53 S C 0.282 174.887 174.600 0.008 0.000 0.952 53 S CA -0.470 57.743 58.200 0.022 0.000 0.930 53 S CB -0.264 62.945 63.200 0.015 0.000 0.780 53 S HN 0.736 nan 8.310 nan 0.000 0.498 54 E N 2.904 123.105 120.200 0.002 0.000 2.438 54 E HA 0.194 4.541 4.350 -0.006 0.000 0.261 54 E C -2.507 174.072 176.600 -0.034 0.000 1.103 54 E CA -1.952 54.436 56.400 -0.019 0.000 0.959 54 E CB -0.387 29.296 29.700 -0.028 0.000 0.958 54 E HN 0.196 nan 8.360 nan 0.000 0.447 55 P HA -0.075 nan 4.420 nan 0.000 0.264 55 P C -0.512 176.732 177.300 -0.093 0.000 1.183 55 P CA 0.371 63.436 63.100 -0.059 0.000 0.763 55 P CB 0.319 31.982 31.700 -0.062 0.000 0.807 56 C N 1.104 120.359 119.300 -0.075 0.000 3.318 56 C HA 0.947 5.404 4.460 -0.006 0.000 0.322 56 C C -1.157 173.804 174.990 -0.048 0.000 1.398 56 C CA -1.035 57.912 59.018 -0.117 0.000 1.339 56 C CB 1.209 28.902 27.740 -0.078 0.000 1.668 56 C HN 0.656 nan 8.230 nan 0.000 0.462 57 A N 0.895 123.693 122.820 -0.037 0.000 2.520 57 A HA 0.841 5.158 4.320 -0.006 0.000 0.298 57 A C -1.472 176.163 177.584 0.084 0.000 1.051 57 A CA -0.511 51.541 52.037 0.025 0.000 0.690 57 A CB 1.019 20.040 19.000 0.036 0.000 1.281 57 A HN 1.107 nan 8.150 nan 0.000 0.402 58 L N 1.399 122.670 121.223 0.081 0.000 2.325 58 L HA 0.600 4.937 4.340 -0.006 0.000 0.281 58 L C -0.749 176.137 176.870 0.026 0.000 1.004 58 L CA -0.522 54.386 54.840 0.114 0.000 0.823 58 L CB 1.443 43.573 42.059 0.118 0.000 1.236 58 L HN 0.749 nan 8.230 nan 0.000 0.415 59 C N 0.899 120.216 119.300 0.028 0.000 2.848 59 C HA 0.848 5.304 4.460 -0.006 0.000 0.317 59 C C 0.044 174.992 174.990 -0.070 0.000 1.260 59 C CA -0.642 58.318 59.018 -0.097 0.000 1.656 59 C CB 2.187 29.916 27.740 -0.019 0.000 2.174 59 C HN 0.830 nan 8.230 nan 0.000 0.479 60 S N 0.583 116.210 115.700 -0.122 0.000 2.540 60 S HA 0.744 5.211 4.470 -0.006 0.000 0.275 60 S C -1.497 173.170 174.600 0.113 0.000 1.123 60 S CA -0.434 57.777 58.200 0.019 0.000 0.907 60 S CB 1.673 65.022 63.200 0.248 0.000 1.081 60 S HN 0.623 nan 8.310 nan 0.000 0.476 61 L N 3.577 124.850 121.223 0.084 0.000 2.372 61 L HA 0.497 4.834 4.340 -0.006 0.000 0.274 61 L C -1.187 175.808 176.870 0.208 0.000 0.988 61 L CA -0.075 54.914 54.840 0.249 0.000 0.833 61 L CB 0.768 42.965 42.059 0.229 0.000 1.236 61 L HN 0.753 nan 8.230 nan 0.000 0.410 62 H N 3.139 122.352 119.070 0.240 0.000 2.488 62 H HA 0.583 5.136 4.556 -0.005 0.000 0.322 62 H C -0.796 174.617 175.328 0.142 0.000 1.078 62 H CA -0.571 55.614 56.048 0.228 0.000 1.260 62 H CB 2.016 31.867 29.762 0.149 0.000 1.425 62 H HN 0.579 nan 8.280 nan 0.000 0.471 63 S N 3.111 118.947 115.700 0.226 0.000 2.546 63 S HA 0.303 4.769 4.470 -0.006 0.000 0.274 63 S C -0.655 174.002 174.600 0.095 0.000 1.121 63 S CA -0.861 57.412 58.200 0.121 0.000 0.887 63 S CB 0.924 64.179 63.200 0.092 0.000 1.094 63 S HN 0.428 nan 8.310 nan 0.000 0.474 64 I N 4.487 125.069 120.570 0.021 0.000 2.329 64 I HA 0.352 4.519 4.170 -0.006 0.000 0.295 64 I C 1.449 177.567 176.117 0.001 0.000 1.109 64 I CA 0.679 61.979 61.300 0.000 0.000 1.297 64 I CB -0.885 37.063 38.000 -0.086 0.000 1.433 64 I HN 1.033 nan 8.210 nan 0.000 0.509 65 G N 7.155 115.974 108.800 0.032 0.000 2.692 65 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.248 65 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.248 65 G C 0.493 175.426 174.900 0.055 0.000 1.340 65 G CA -0.164 44.955 45.100 0.032 0.000 0.896 65 G HN 0.653 nan 8.290 nan 0.000 0.570 66 K N -2.081 118.350 120.400 0.052 0.000 3.160 66 K HA -0.180 4.136 4.320 -0.006 0.000 0.280 66 K C 0.390 177.083 176.600 0.155 0.000 1.154 66 K CA 1.734 58.079 56.287 0.097 0.000 0.822 66 K CB -1.412 31.165 32.500 0.127 0.000 1.239 66 K HN 0.741 nan 8.250 nan 0.000 0.489 67 I N 0.333 120.954 120.570 0.085 0.000 2.465 67 I HA 0.641 4.808 4.170 -0.006 0.000 0.291 67 I C 0.822 176.922 176.117 -0.028 0.000 1.014 67 I CA -0.136 61.200 61.300 0.060 0.000 1.093 67 I CB 1.873 39.933 38.000 0.100 0.000 1.267 67 I HN 0.259 nan 8.210 nan 0.000 0.431 68 G N 2.963 111.698 108.800 -0.108 0.000 2.328 68 G HA2 0.384 4.341 3.960 -0.006 0.000 0.295 68 G HA3 0.384 4.341 3.960 -0.006 0.000 0.295 68 G C 0.380 175.176 174.900 -0.174 0.000 1.413 68 G CA -0.130 44.902 45.100 -0.113 0.000 0.817 68 G HN 0.722 nan 8.290 nan 0.000 0.546 69 G N 0.230 108.949 108.800 -0.135 0.000 2.586 69 G HA2 0.103 4.059 3.960 -0.006 0.000 0.218 69 G HA3 0.103 4.059 3.960 -0.006 0.000 0.218 69 G C 2.099 176.888 174.900 -0.184 0.000 1.216 69 G CA 2.966 47.981 45.100 -0.142 0.000 0.786 69 G HN 1.747 nan 8.290 nan 0.000 0.583 70 A N -0.092 122.626 122.820 -0.170 0.000 1.902 70 A HA -0.066 4.250 4.320 -0.006 0.000 0.217 70 A C 2.374 179.786 177.584 -0.286 0.000 1.181 70 A CA 2.058 53.985 52.037 -0.183 0.000 0.623 70 A CB -0.491 18.426 19.000 -0.138 0.000 0.818 70 A HN 0.496 nan 8.150 nan 0.000 0.443 71 Q N -0.380 119.202 119.800 -0.363 0.000 2.050 71 Q HA -0.192 4.144 4.340 -0.006 0.000 0.202 71 Q C 1.906 177.320 176.000 -0.976 0.000 0.980 71 Q CA 1.626 57.043 55.803 -0.643 0.000 0.840 71 Q CB -0.225 28.187 28.738 -0.543 0.000 0.898 71 Q HN 0.644 nan 8.270 nan 0.000 0.424 72 N N 0.413 118.685 118.700 -0.713 0.000 2.166 72 N HA -0.126 4.610 4.740 -0.006 0.000 0.186 72 N C 1.540 176.761 175.510 -0.483 0.000 1.019 72 N CA 1.089 53.655 53.050 -0.806 0.000 0.856 72 N CB -0.186 37.834 38.487 -0.779 0.000 0.993 72 N HN 0.192 nan 8.380 nan 0.000 0.426 73 R N 0.080 120.395 120.500 -0.309 0.000 2.081 73 R HA -0.028 4.309 4.340 -0.006 0.000 0.235 73 R C 2.282 178.504 176.300 -0.130 0.000 1.131 73 R CA 1.211 57.218 56.100 -0.155 0.000 0.960 73 R CB -0.420 29.809 30.300 -0.118 0.000 0.856 73 R HN 0.155 nan 8.270 nan 0.000 0.436 74 S N 0.009 115.574 115.700 -0.225 0.000 2.355 74 S HA -0.133 4.334 4.470 -0.006 0.000 0.222 74 S C 1.840 176.417 174.600 -0.039 0.000 1.031 74 S CA 1.044 59.147 58.200 -0.161 0.000 0.993 74 S CB -0.245 62.815 63.200 -0.234 0.000 0.859 74 S HN 0.394 nan 8.310 nan 0.000 0.453 75 Y N 1.339 121.598 120.300 -0.068 0.000 2.207 75 Y HA -0.125 4.421 4.550 -0.006 0.000 0.287 75 Y C 3.043 178.989 175.900 0.076 0.000 1.156 75 Y CA 0.822 58.920 58.100 -0.002 0.000 1.182 75 Y CB -0.378 38.112 38.460 0.051 0.000 0.979 75 Y HN 0.276 nan 8.280 nan 0.000 0.521 76 S N 0.081 115.931 115.700 0.250 0.000 2.355 76 S HA -0.201 4.265 4.470 -0.006 0.000 0.222 76 S C 1.914 176.596 174.600 0.137 0.000 1.031 76 S CA 1.306 59.652 58.200 0.245 0.000 0.993 76 S CB -0.258 63.076 63.200 0.224 0.000 0.859 76 S HN 0.341 nan 8.310 nan 0.000 0.453 77 K N 0.880 121.328 120.400 0.082 0.000 2.009 77 K HA -0.143 4.174 4.320 -0.006 0.000 0.210 77 K C 2.191 178.823 176.600 0.053 0.000 1.049 77 K CA 1.374 57.693 56.287 0.053 0.000 0.929 77 K CB -0.366 32.148 32.500 0.023 0.000 0.714 77 K HN 0.226 nan 8.250 nan 0.000 0.440 78 L N 1.437 122.695 121.223 0.058 0.000 1.990 78 L HA -0.197 4.140 4.340 -0.006 0.000 0.213 78 L C 2.027 178.912 176.870 0.025 0.000 1.072 78 L CA 1.699 56.562 54.840 0.039 0.000 0.755 78 L CB -0.385 41.701 42.059 0.046 0.000 0.889 78 L HN 0.249 nan 8.230 nan 0.000 0.432 79 L N -1.699 119.541 121.223 0.027 0.000 2.044 79 L HA -0.217 4.119 4.340 -0.006 0.000 0.205 79 L C 2.607 179.526 176.870 0.082 0.000 1.075 79 L CA 1.221 56.056 54.840 -0.008 0.000 0.747 79 L CB -0.758 41.256 42.059 -0.076 0.000 0.903 79 L HN 0.383 nan 8.230 nan 0.000 0.435 80 C N 0.204 119.562 119.300 0.097 0.000 2.413 80 C HA -0.124 4.332 4.460 -0.006 0.000 0.276 80 C C 2.926 177.954 174.990 0.063 0.000 1.248 80 C CA 0.844 59.912 59.018 0.084 0.000 1.742 80 C CB -1.626 26.157 27.740 0.072 0.000 2.017 80 C HN 0.717 nan 8.230 nan 0.000 0.481 81 G N 0.423 109.255 108.800 0.055 0.000 2.476 81 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.218 81 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.218 81 G C 1.563 176.500 174.900 0.062 0.000 1.164 81 G CA 0.804 45.931 45.100 0.046 0.000 0.768 81 G HN 0.527 nan 8.290 nan 0.000 0.560 82 L N -0.159 121.117 121.223 0.089 0.000 1.994 82 L HA -0.030 4.307 4.340 -0.006 0.000 0.208 82 L C 2.977 179.962 176.870 0.193 0.000 1.071 82 L CA 0.757 55.691 54.840 0.157 0.000 0.745 82 L CB -0.437 41.720 42.059 0.164 0.000 0.892 82 L HN 0.199 nan 8.230 nan 0.000 0.431 83 L N -0.607 120.727 121.223 0.186 0.000 2.079 83 L HA -0.214 4.123 4.340 -0.006 0.000 0.210 83 L C 2.826 179.712 176.870 0.027 0.000 1.081 83 L CA 1.148 56.066 54.840 0.129 0.000 0.752 83 L CB -0.795 41.350 42.059 0.144 0.000 0.896 83 L HN 0.254 nan 8.230 nan 0.000 0.433 84 A N -0.092 122.743 122.820 0.026 0.000 1.855 84 A HA -0.247 4.069 4.320 -0.006 0.000 0.215 84 A C 2.320 179.897 177.584 -0.011 0.000 1.191 84 A CA 1.797 53.831 52.037 -0.005 0.000 0.613 84 A CB -0.546 18.454 19.000 -0.000 0.000 0.829 84 A HN 0.464 nan 8.150 nan 0.000 0.442 85 E N -0.931 119.275 120.200 0.010 0.000 2.051 85 E HA -0.222 4.125 4.350 -0.006 0.000 0.192 85 E C 2.172 178.761 176.600 -0.018 0.000 0.991 85 E CA 1.111 57.514 56.400 0.006 0.000 0.799 85 E CB -0.022 29.696 29.700 0.030 0.000 0.748 85 E HN 0.338 nan 8.360 nan 0.000 0.449 86 R N -0.134 120.347 120.500 -0.031 0.000 2.090 86 R HA 0.124 4.460 4.340 -0.006 0.000 0.219 86 R C 2.258 178.413 176.300 -0.241 0.000 1.100 86 R CA 0.628 56.648 56.100 -0.133 0.000 0.991 86 R CB -0.319 29.871 30.300 -0.184 0.000 0.893 86 R HN 0.294 nan 8.270 nan 0.000 0.443 87 L N 0.843 121.927 121.223 -0.231 0.000 2.640 87 L HA 0.232 4.568 4.340 -0.006 0.000 0.230 87 L C -0.157 176.642 176.870 -0.118 0.000 1.123 87 L CA -0.230 54.481 54.840 -0.215 0.000 0.900 87 L CB 0.221 42.142 42.059 -0.229 0.000 1.146 87 L HN -0.017 nan 8.230 nan 0.000 0.484 88 R N 0.379 120.827 120.500 -0.086 0.000 3.531 88 R HA -0.133 4.203 4.340 -0.006 0.000 0.280 88 R C -0.560 175.702 176.300 -0.063 0.000 1.130 88 R CA 0.659 56.721 56.100 -0.063 0.000 0.757 88 R CB -3.045 27.219 30.300 -0.060 0.000 1.218 88 R HN 0.327 nan 8.270 nan 0.000 0.454 89 I N 0.335 120.867 120.570 -0.063 0.000 2.336 89 I HA 0.140 4.307 4.170 -0.006 0.000 0.292 89 I C 1.110 177.180 176.117 -0.078 0.000 0.991 89 I CA -0.497 60.758 61.300 -0.075 0.000 1.227 89 I CB 1.758 39.717 38.000 -0.068 0.000 1.366 89 I HN 0.051 nan 8.210 nan 0.000 0.466 90 S N 7.234 122.871 115.700 -0.104 0.000 2.525 90 S HA 0.113 4.579 4.470 -0.006 0.000 0.285 90 S C -1.427 173.096 174.600 -0.129 0.000 1.283 90 S CA -0.956 57.180 58.200 -0.108 0.000 1.072 90 S CB 0.709 63.835 63.200 -0.124 0.000 0.867 90 S HN 0.379 nan 8.310 nan 0.000 0.492 91 P HA -0.112 nan 4.420 nan 0.000 0.219 91 P C 0.657 177.892 177.300 -0.108 0.000 1.146 91 P CA 1.007 64.071 63.100 -0.061 0.000 0.808 91 P CB -0.036 31.655 31.700 -0.015 0.000 0.779 92 D N -1.459 118.855 120.400 -0.143 0.000 2.336 92 D HA -0.080 4.557 4.640 -0.006 0.000 0.229 92 D C 0.993 176.997 176.300 -0.494 0.000 1.061 92 D CA 0.377 54.273 54.000 -0.175 0.000 0.875 92 D CB -0.543 40.207 40.800 -0.084 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N -0.009 120.094 120.500 -0.662 0.000 2.652 93 R HA 0.323 4.659 4.340 -0.006 0.000 0.372 93 R C -0.829 174.877 176.300 -0.990 0.000 1.104 93 R CA -0.235 55.078 56.100 -1.311 0.000 1.072 93 R CB 1.432 31.273 30.300 -0.765 0.000 1.367 93 R HN -0.005 nan 8.270 nan 0.000 0.577 94 V N 1.030 120.603 119.914 -0.567 0.000 2.531 94 V HA 0.370 4.486 4.120 -0.006 0.000 0.301 94 V C -0.787 175.380 176.094 0.121 0.000 1.034 94 V CA -0.776 61.440 62.300 -0.140 0.000 0.865 94 V CB 1.805 33.619 31.823 -0.015 0.000 0.995 94 V HN 0.197 nan 8.190 nan 0.000 0.424 95 Y N 4.655 125.087 120.300 0.221 0.000 2.393 95 Y HA 0.686 5.233 4.550 -0.006 0.000 0.341 95 Y C -0.072 175.875 175.900 0.077 0.000 0.988 95 Y CA -1.068 57.143 58.100 0.186 0.000 1.078 95 Y CB 2.362 40.945 38.460 0.204 0.000 1.203 95 Y HN 0.466 nan 8.280 nan 0.000 0.453 96 I N 3.378 124.053 120.570 0.175 0.000 2.439 96 I HA 0.231 4.398 4.170 -0.006 0.000 0.285 96 I C -1.041 174.907 176.117 -0.282 0.000 1.021 96 I CA -0.544 60.710 61.300 -0.076 0.000 1.091 96 I CB 1.624 39.539 38.000 -0.142 0.000 1.242 96 I HN 0.605 nan 8.210 nan 0.000 0.439 97 N N 5.373 123.896 118.700 -0.296 0.000 2.444 97 N HA 0.351 5.088 4.740 -0.006 0.000 0.271 97 N C -1.424 173.661 175.510 -0.710 0.000 1.069 97 N CA -0.354 52.436 53.050 -0.435 0.000 0.965 97 N CB 0.767 39.070 38.487 -0.306 0.000 1.092 97 N HN 0.394 nan 8.380 nan 0.000 0.476 98 Y N 2.054 122.088 120.300 -0.444 0.000 2.328 98 Y HA 0.316 4.862 4.550 -0.006 0.000 0.337 98 Y C -0.679 174.858 175.900 -0.605 0.000 1.008 98 Y CA -0.569 57.328 58.100 -0.338 0.000 1.129 98 Y CB 0.714 39.117 38.460 -0.095 0.000 1.185 98 Y HN 0.438 nan 8.280 nan 0.000 0.476 99 Y N 1.451 121.733 120.300 -0.029 0.000 2.350 99 Y HA 0.227 4.775 4.550 -0.004 0.000 0.338 99 Y C -0.420 175.502 175.900 0.036 0.000 0.961 99 Y CA -1.366 56.692 58.100 -0.069 0.000 1.100 99 Y CB 1.398 39.678 38.460 -0.300 0.000 1.179 99 Y HN 0.499 nan 8.280 nan 0.000 0.454 100 D N 4.248 124.758 120.400 0.184 0.000 2.411 100 D HA 0.184 4.821 4.640 -0.006 0.000 0.225 100 D C -0.524 175.869 176.300 0.155 0.000 1.156 100 D CA -0.250 53.838 54.000 0.146 0.000 0.874 100 D CB 0.535 41.392 40.800 0.095 0.000 1.034 100 D HN 0.310 nan 8.370 nan 0.000 0.502 101 M N 2.657 122.356 119.600 0.164 0.000 2.233 101 M HA 0.152 4.628 4.480 -0.006 0.000 0.350 101 M C 0.589 176.952 176.300 0.106 0.000 1.176 101 M CA -0.366 55.024 55.300 0.150 0.000 1.150 101 M CB 0.492 33.194 32.600 0.170 0.000 1.530 101 M HN 0.323 nan 8.290 nan 0.000 0.459 102 N N 1.414 120.172 118.700 0.096 0.000 2.514 102 N HA 0.213 4.950 4.740 -0.006 0.000 0.277 102 N C 0.577 176.143 175.510 0.094 0.000 1.126 102 N CA 0.194 53.291 53.050 0.079 0.000 0.978 102 N CB 1.353 39.881 38.487 0.068 0.000 1.106 102 N HN 0.716 nan 8.380 nan 0.000 0.461 103 A N 3.937 126.811 122.820 0.090 0.000 2.032 103 A HA -0.140 4.177 4.320 -0.006 0.000 0.221 103 A C 2.010 179.688 177.584 0.156 0.000 1.165 103 A CA 1.990 54.110 52.037 0.140 0.000 0.645 103 A CB -0.647 18.422 19.000 0.114 0.000 0.807 103 A HN 0.798 nan 8.150 nan 0.000 0.453 104 A N -0.316 122.564 122.820 0.101 0.000 2.066 104 A HA -0.074 4.243 4.320 -0.006 0.000 0.218 104 A C 1.434 179.059 177.584 0.068 0.000 1.157 104 A CA 1.277 53.359 52.037 0.076 0.000 0.670 104 A CB -0.315 18.717 19.000 0.054 0.000 0.804 104 A HN 0.485 nan 8.150 nan 0.000 0.453 105 N N -0.447 118.301 118.700 0.080 0.000 2.295 105 N HA 0.157 4.894 4.740 -0.006 0.000 0.221 105 N C -0.607 174.952 175.510 0.082 0.000 1.129 105 N CA 0.328 53.419 53.050 0.069 0.000 0.836 105 N CB 1.009 39.537 38.487 0.067 0.000 1.040 105 N HN 0.232 nan 8.380 nan 0.000 0.494 106 V N -0.375 119.608 119.914 0.114 0.000 2.525 106 V HA 0.777 4.894 4.120 -0.006 0.000 0.299 106 V C -0.114 176.015 176.094 0.060 0.000 1.034 106 V CA -0.702 61.683 62.300 0.141 0.000 0.863 106 V CB 1.211 33.199 31.823 0.275 0.000 0.999 106 V HN 0.139 nan 8.190 nan 0.000 0.423 107 G N 5.155 113.966 108.800 0.018 0.000 2.400 107 G HA2 0.619 4.576 3.960 -0.006 0.000 0.301 107 G HA3 0.619 4.576 3.960 -0.006 0.000 0.301 107 G C -1.606 173.290 174.900 -0.007 0.000 1.154 107 G CA -0.580 44.491 45.100 -0.048 0.000 0.852 107 G HN 1.341 nan 8.290 nan 0.000 0.511 108 W N 1.946 123.036 121.300 -0.349 0.000 3.818 108 W HA 0.380 5.037 4.660 -0.005 0.000 0.283 108 W C -0.094 176.260 176.519 -0.276 0.000 1.265 108 W CA -0.783 56.369 57.345 -0.322 0.000 1.226 108 W CB 0.448 29.597 29.460 -0.519 0.000 1.281 108 W HN 0.819 nan 8.180 nan 0.000 0.539 109 N N 5.207 123.304 118.700 -1.004 0.000 2.725 109 N HA -0.297 4.440 4.740 -0.006 0.000 0.251 109 N C 0.182 175.378 175.510 -0.522 0.000 1.031 109 N CA 1.347 53.782 53.050 -1.026 0.000 0.720 109 N CB -0.751 36.602 38.487 -1.890 0.000 0.930 109 N HN 0.769 nan 8.380 nan 0.000 0.543 110 N N -2.209 116.290 118.700 -0.335 0.000 2.909 110 N HA -0.186 4.550 4.740 -0.006 0.000 0.242 110 N C -0.248 175.164 175.510 -0.163 0.000 0.975 110 N CA 1.593 54.519 53.050 -0.207 0.000 0.921 110 N CB -1.495 36.884 38.487 -0.180 0.000 1.112 110 N HN 0.789 nan 8.380 nan 0.000 0.581 111 S N -2.305 113.287 115.700 -0.180 0.000 3.287 111 S HA 0.698 5.165 4.470 -0.006 0.000 0.324 111 S C 0.150 174.664 174.600 -0.143 0.000 1.205 111 S CA 0.069 58.193 58.200 -0.127 0.000 1.020 111 S CB 2.164 65.306 63.200 -0.097 0.000 1.398 111 S HN 0.285 nan 8.310 nan 0.000 0.679 112 T N -1.572 112.912 114.554 -0.116 0.000 2.819 112 T HA 0.678 5.024 4.350 -0.006 0.000 0.271 112 T C -0.301 174.282 174.700 -0.195 0.000 0.986 112 T CA -0.714 61.304 62.100 -0.136 0.000 0.989 112 T CB 0.242 69.097 68.868 -0.023 0.000 1.396 112 T HN 0.437 nan 8.240 nan 0.000 0.597 113 F N 0.603 120.593 119.950 0.066 0.000 2.641 113 F HA 0.550 5.075 4.527 -0.003 0.000 0.302 113 F C 1.656 177.467 175.800 0.018 0.000 1.098 113 F CA -0.770 57.249 58.000 0.032 0.000 1.318 113 F CB -0.051 38.936 39.000 -0.022 0.000 1.035 113 F HN 0.724 nan 8.300 nan 0.000 0.551 114 A N 0.000 122.912 122.820 0.153 0.000 2.254 114 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 114 A CA 0.000 52.097 52.037 0.100 0.000 0.836 114 A CB 0.000 19.039 19.000 0.065 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486