REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ce4_1_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 0.068 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 2 M N -0.131 119.546 119.600 0.128 0.000 2.433 2 M HA 0.753 5.232 4.480 -0.001 0.000 0.290 2 M C -1.902 174.549 176.300 0.253 0.000 1.173 2 M CA -0.740 54.654 55.300 0.156 0.000 0.905 2 M CB 2.950 35.610 32.600 0.100 0.000 1.692 2 M HN 0.283 nan 8.290 nan 0.000 0.462 3 F N 3.595 123.586 119.950 0.068 0.000 2.529 3 F HA 0.833 5.359 4.527 -0.001 0.000 0.320 3 F C -1.936 173.910 175.800 0.076 0.000 1.118 3 F CA -1.008 57.026 58.000 0.056 0.000 0.915 3 F CB 1.440 40.437 39.000 -0.005 0.000 1.161 3 F HN 0.640 nan 8.300 nan 0.000 0.445 4 I N 6.884 126.973 120.570 -0.802 0.000 2.498 4 I HA 0.503 4.673 4.170 -0.001 0.000 0.290 4 I C -1.301 174.273 176.117 -0.905 0.000 1.032 4 I CA -1.237 59.697 61.300 -0.609 0.000 1.073 4 I CB 2.023 39.860 38.000 -0.271 0.000 1.251 4 I HN 0.431 nan 8.210 nan 0.000 0.426 5 V N 6.122 125.695 119.914 -0.569 0.000 2.444 5 V HA 0.516 4.635 4.120 -0.001 0.000 0.294 5 V C -0.999 174.993 176.094 -0.170 0.000 1.022 5 V CA -0.275 61.850 62.300 -0.291 0.000 0.850 5 V CB 1.802 33.633 31.823 0.014 0.000 0.992 5 V HN 0.793 nan 8.190 nan 0.000 0.426 6 N N 3.786 122.411 118.700 -0.125 0.000 2.400 6 N HA 0.731 5.470 4.740 -0.001 0.000 0.288 6 N C -0.698 174.799 175.510 -0.022 0.000 1.024 6 N CA -0.317 52.684 53.050 -0.081 0.000 0.894 6 N CB 2.021 40.464 38.487 -0.073 0.000 1.173 6 N HN 0.759 nan 8.380 nan 0.000 0.487 7 T N -0.168 114.377 114.554 -0.014 0.000 2.894 7 T HA 0.247 4.596 4.350 -0.001 0.000 0.309 7 T C -0.018 174.678 174.700 -0.007 0.000 1.208 7 T CA -0.800 61.298 62.100 -0.003 0.000 1.016 7 T CB 0.676 69.541 68.868 -0.006 0.000 1.192 7 T HN 0.614 nan 8.240 nan 0.000 0.491 8 N N 2.028 120.726 118.700 -0.003 0.000 2.467 8 N HA 0.022 4.761 4.740 -0.001 0.000 0.184 8 N C 0.517 176.016 175.510 -0.017 0.000 1.106 8 N CA 0.142 53.189 53.050 -0.005 0.000 0.892 8 N CB -0.481 38.008 38.487 0.003 0.000 0.969 8 N HN 0.332 nan 8.380 nan 0.000 0.454 9 V N 3.045 122.942 119.914 -0.029 0.000 2.599 9 V HA 0.105 4.224 4.120 -0.001 0.000 0.300 9 V C -1.867 174.203 176.094 -0.040 0.000 1.034 9 V CA -1.007 61.267 62.300 -0.044 0.000 1.115 9 V CB 0.485 32.266 31.823 -0.070 0.000 0.934 9 V HN 0.208 nan 8.190 nan 0.000 0.485 10 P HA 0.151 nan 4.420 nan 0.000 0.272 10 P C 0.431 177.711 177.300 -0.034 0.000 1.223 10 P CA -0.481 62.602 63.100 -0.028 0.000 0.784 10 P CB 0.720 32.406 31.700 -0.023 0.000 0.923 11 R N 3.677 124.165 120.500 -0.019 0.000 2.117 11 R HA -0.190 4.149 4.340 -0.001 0.000 0.243 11 R C 1.942 178.229 176.300 -0.022 0.000 1.143 11 R CA 2.424 58.515 56.100 -0.014 0.000 0.968 11 R CB -1.769 28.533 30.300 0.003 0.000 0.863 11 R HN 0.516 nan 8.270 nan 0.000 0.444 12 A N -0.867 121.941 122.820 -0.020 0.000 2.125 12 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 12 A C 1.948 179.511 177.584 -0.035 0.000 1.156 12 A CA 1.620 53.645 52.037 -0.020 0.000 0.671 12 A CB -0.329 18.663 19.000 -0.014 0.000 0.794 12 A HN 0.404 nan 8.150 nan 0.000 0.459 13 S N -0.720 114.949 115.700 -0.052 0.000 2.575 13 S HA 0.159 4.629 4.470 -0.001 0.000 0.215 13 S C 0.368 174.895 174.600 -0.122 0.000 0.966 13 S CA -0.130 58.026 58.200 -0.074 0.000 0.911 13 S CB 0.058 63.215 63.200 -0.072 0.000 0.780 13 S HN 0.223 nan 8.310 nan 0.000 0.514 14 V N 5.417 125.253 119.914 -0.129 0.000 2.408 14 V HA 0.238 4.357 4.120 -0.001 0.000 0.267 14 V C -1.936 174.095 176.094 -0.106 0.000 1.047 14 V CA -1.838 60.338 62.300 -0.207 0.000 0.937 14 V CB 0.344 32.075 31.823 -0.153 0.000 0.999 14 V HN 0.207 nan 8.190 nan 0.000 0.472 15 P HA 0.240 nan 4.420 nan 0.000 0.277 15 P C -0.584 176.756 177.300 0.066 0.000 1.240 15 P CA -0.625 62.471 63.100 -0.007 0.000 0.798 15 P CB 0.722 32.425 31.700 0.005 0.000 0.979 16 D N 0.398 120.833 120.400 0.058 0.000 2.525 16 D HA 0.246 4.885 4.640 -0.001 0.000 0.235 16 D C 1.615 177.976 176.300 0.102 0.000 1.137 16 D CA 1.971 56.016 54.000 0.074 0.000 0.868 16 D CB -0.198 40.631 40.800 0.049 0.000 1.180 16 D HN 0.720 nan 8.370 nan 0.000 0.465 17 G N 1.614 110.482 108.800 0.113 0.000 2.176 17 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.232 17 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.232 17 G C 0.871 175.860 174.900 0.148 0.000 0.986 17 G CA 0.211 45.375 45.100 0.106 0.000 0.643 17 G HN 0.463 nan 8.290 nan 0.000 0.522 18 F N 1.243 121.213 119.950 0.034 0.000 2.102 18 F HA 0.167 4.693 4.527 -0.002 0.000 0.298 18 F C 2.523 178.356 175.800 0.054 0.000 1.105 18 F CA 2.174 60.199 58.000 0.042 0.000 1.239 18 F CB -0.391 38.638 39.000 0.047 0.000 0.991 18 F HN 0.192 nan 8.300 nan 0.000 0.474 19 L N -0.842 120.394 121.223 0.021 0.000 2.083 19 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 19 L C 2.485 179.314 176.870 -0.069 0.000 1.083 19 L CA 1.361 56.162 54.840 -0.065 0.000 0.752 19 L CB -0.895 41.194 42.059 0.050 0.000 0.899 19 L HN 0.086 nan 8.230 nan 0.000 0.433 20 S N -0.571 115.118 115.700 -0.019 0.000 2.382 20 S HA -0.228 4.241 4.470 -0.001 0.000 0.228 20 S C 1.876 176.448 174.600 -0.048 0.000 1.027 20 S CA 1.366 59.556 58.200 -0.017 0.000 0.991 20 S CB -0.121 63.085 63.200 0.010 0.000 0.823 20 S HN 0.433 nan 8.310 nan 0.000 0.469 21 E N 0.973 121.133 120.200 -0.068 0.000 2.072 21 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 21 E C 1.973 178.484 176.600 -0.149 0.000 0.985 21 E CA 0.709 57.061 56.400 -0.080 0.000 0.801 21 E CB -0.129 29.545 29.700 -0.044 0.000 0.750 21 E HN 0.406 nan 8.360 nan 0.000 0.452 22 L N 0.470 121.536 121.223 -0.262 0.000 2.042 22 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 22 L C 2.660 179.430 176.870 -0.166 0.000 1.076 22 L CA 1.631 56.302 54.840 -0.281 0.000 0.749 22 L CB -0.661 41.191 42.059 -0.346 0.000 0.893 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 T N -0.902 113.590 114.554 -0.103 0.000 2.652 23 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 23 T C 1.902 176.571 174.700 -0.050 0.000 1.039 23 T CA 1.481 63.550 62.100 -0.052 0.000 1.153 23 T CB -0.219 68.635 68.868 -0.022 0.000 0.863 23 T HN 0.389 nan 8.240 nan 0.000 0.428 24 Q N 0.321 120.092 119.800 -0.049 0.000 2.050 24 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 24 Q C 2.743 178.715 176.000 -0.045 0.000 0.980 24 Q CA 1.015 56.797 55.803 -0.035 0.000 0.840 24 Q CB -0.134 28.588 28.738 -0.026 0.000 0.898 24 Q HN 0.456 nan 8.270 nan 0.000 0.424 25 Q N 0.400 120.159 119.800 -0.069 0.000 2.119 25 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 25 Q C 2.207 178.157 176.000 -0.083 0.000 0.972 25 Q CA 0.999 56.759 55.803 -0.071 0.000 0.847 25 Q CB -0.115 28.569 28.738 -0.089 0.000 0.903 25 Q HN 0.419 nan 8.270 nan 0.000 0.433 26 L N 0.050 121.199 121.223 -0.123 0.000 2.093 26 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 26 L C 2.454 179.273 176.870 -0.085 0.000 1.085 26 L CA 0.863 55.617 54.840 -0.143 0.000 0.755 26 L CB -0.581 41.370 42.059 -0.181 0.000 0.904 26 L HN 0.104 nan 8.230 nan 0.000 0.435 27 A N -0.225 122.564 122.820 -0.052 0.000 1.883 27 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 27 A C 2.212 179.787 177.584 -0.016 0.000 1.186 27 A CA 2.072 54.095 52.037 -0.024 0.000 0.624 27 A CB -0.569 18.428 19.000 -0.006 0.000 0.822 27 A HN 0.396 nan 8.150 nan 0.000 0.444 28 Q N -0.176 119.615 119.800 -0.014 0.000 2.050 28 Q HA -0.023 4.316 4.340 -0.001 0.000 0.202 28 Q C 2.049 178.060 176.000 0.018 0.000 0.980 28 Q CA 2.326 58.129 55.803 -0.001 0.000 0.840 28 Q CB -0.650 28.085 28.738 -0.004 0.000 0.898 28 Q HN 0.546 nan 8.270 nan 0.000 0.424 29 A N -0.544 122.293 122.820 0.029 0.000 1.898 29 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 29 A C 2.240 179.938 177.584 0.190 0.000 1.181 29 A CA 2.167 54.274 52.037 0.118 0.000 0.620 29 A CB -1.061 18.035 19.000 0.160 0.000 0.819 29 A HN 0.618 nan 8.150 nan 0.000 0.442 30 T N -4.549 110.051 114.554 0.076 0.000 3.067 30 T HA 0.368 4.717 4.350 -0.001 0.000 0.257 30 T C 1.499 176.213 174.700 0.023 0.000 1.105 30 T CA 1.141 63.280 62.100 0.066 0.000 1.104 30 T CB -0.111 68.714 68.868 -0.071 0.000 0.925 30 T HN 1.700 nan 8.240 nan 0.000 0.498 31 G N 1.927 110.730 108.800 0.005 0.000 2.166 31 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 31 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 31 G C 0.011 174.880 174.900 -0.050 0.000 0.986 31 G CA 0.144 45.233 45.100 -0.017 0.000 0.683 31 G HN 0.587 nan 8.290 nan 0.000 0.527 32 K N 0.847 121.205 120.400 -0.070 0.000 2.276 32 K HA 0.368 4.688 4.320 -0.001 0.000 0.283 32 K C -2.244 174.350 176.600 -0.010 0.000 1.044 32 K CA -1.950 54.267 56.287 -0.116 0.000 0.944 32 K CB 0.891 33.291 32.500 -0.166 0.000 1.012 32 K HN 0.062 nan 8.250 nan 0.000 0.472 33 P HA -0.028 nan 4.420 nan 0.000 0.266 33 P C -1.753 175.641 177.300 0.157 0.000 1.193 33 P CA -0.864 62.320 63.100 0.141 0.000 0.770 33 P CB 0.121 31.966 31.700 0.242 0.000 0.836 34 P HA -0.171 nan 4.420 nan 0.000 0.219 34 P C 1.143 178.471 177.300 0.047 0.000 1.146 34 P CA 1.454 64.585 63.100 0.051 0.000 0.808 34 P CB 0.005 31.719 31.700 0.023 0.000 0.779 35 Q N -1.327 118.485 119.800 0.019 0.000 2.234 35 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 35 Q C 1.724 177.652 176.000 -0.119 0.000 0.980 35 Q CA 1.517 57.273 55.803 -0.077 0.000 0.869 35 Q CB -0.908 27.725 28.738 -0.175 0.000 0.912 35 Q HN 0.421 nan 8.270 nan 0.000 0.436 36 Y N -0.571 119.703 120.300 -0.044 0.000 2.490 36 Y HA 0.051 4.601 4.550 -0.001 0.000 0.285 36 Y C 0.347 176.220 175.900 -0.046 0.000 1.117 36 Y CA -0.387 57.666 58.100 -0.078 0.000 1.262 36 Y CB 0.518 38.894 38.460 -0.141 0.000 1.043 36 Y HN 0.003 nan 8.280 nan 0.000 0.553 37 I N 1.393 122.035 120.570 0.121 0.000 2.517 37 I HA 0.161 4.330 4.170 -0.001 0.000 0.285 37 I C 0.502 176.664 176.117 0.075 0.000 1.106 37 I CA -0.555 60.791 61.300 0.077 0.000 1.402 37 I CB -0.316 37.709 38.000 0.041 0.000 1.399 37 I HN -0.036 nan 8.210 nan 0.000 0.535 38 A N 7.482 130.355 122.820 0.088 0.000 2.305 38 A HA 0.754 5.074 4.320 -0.001 0.000 0.322 38 A C -0.217 177.439 177.584 0.120 0.000 1.187 38 A CA -0.475 51.617 52.037 0.090 0.000 0.825 38 A CB 1.335 20.386 19.000 0.086 0.000 1.164 38 A HN 0.642 nan 8.150 nan 0.000 0.498 39 V N 0.293 120.279 119.914 0.120 0.000 2.876 39 V HA 0.773 4.892 4.120 -0.001 0.000 0.312 39 V C -0.668 175.542 176.094 0.194 0.000 1.085 39 V CA -0.557 61.847 62.300 0.172 0.000 0.945 39 V CB 1.579 33.485 31.823 0.137 0.000 1.017 39 V HN 1.083 nan 8.190 nan 0.000 0.428 40 H N 1.767 120.866 119.070 0.049 0.000 3.083 40 H HA 0.744 5.300 4.556 -0.000 0.000 0.339 40 H C -2.193 173.150 175.328 0.024 0.000 1.020 40 H CA -0.559 55.503 56.048 0.023 0.000 1.360 40 H CB 2.308 32.064 29.762 -0.011 0.000 1.811 40 H HN 0.722 nan 8.280 nan 0.000 0.493 41 V N 5.920 125.941 119.914 0.178 0.000 2.495 41 V HA 0.283 4.403 4.120 -0.001 0.000 0.298 41 V C -0.372 175.737 176.094 0.025 0.000 1.031 41 V CA -0.742 61.615 62.300 0.094 0.000 0.871 41 V CB 1.722 33.719 31.823 0.290 0.000 0.988 41 V HN 0.544 nan 8.190 nan 0.000 0.432 42 V N 6.834 126.703 119.914 -0.075 0.000 2.327 42 V HA 0.366 4.486 4.120 -0.001 0.000 0.272 42 V C -2.178 173.902 176.094 -0.024 0.000 1.019 42 V CA -1.319 60.943 62.300 -0.064 0.000 0.814 42 V CB 1.274 33.001 31.823 -0.160 0.000 1.040 42 V HN 0.713 nan 8.190 nan 0.000 0.440 43 P HA 0.363 nan 4.420 nan 0.000 0.282 43 P C -0.142 177.156 177.300 -0.004 0.000 1.287 43 P CA -0.003 63.093 63.100 -0.007 0.000 0.792 43 P CB 0.750 32.446 31.700 -0.008 0.000 1.163 44 D N -3.126 117.269 120.400 -0.008 0.000 3.041 44 D HA -0.109 4.530 4.640 -0.001 0.000 0.220 44 D C -0.133 176.166 176.300 -0.000 0.000 1.157 44 D CA 0.976 54.974 54.000 -0.004 0.000 0.876 44 D CB -0.842 39.959 40.800 0.001 0.000 1.107 44 D HN 0.403 nan 8.370 nan 0.000 0.422 45 Q N -0.181 119.618 119.800 -0.001 0.000 2.306 45 Q HA 0.390 4.729 4.340 -0.001 0.000 0.241 45 Q C 0.868 176.872 176.000 0.007 0.000 0.948 45 Q CA -0.205 55.599 55.803 0.002 0.000 0.886 45 Q CB 0.878 29.616 28.738 0.000 0.000 1.227 45 Q HN 0.345 nan 8.270 nan 0.000 0.457 46 L N 4.107 125.335 121.223 0.009 0.000 2.356 46 L HA 0.336 4.676 4.340 -0.001 0.000 0.282 46 L C 0.206 177.087 176.870 0.017 0.000 1.132 46 L CA -0.097 54.751 54.840 0.012 0.000 0.923 46 L CB -0.517 41.548 42.059 0.010 0.000 1.278 46 L HN 0.471 nan 8.230 nan 0.000 0.436 47 M N 1.959 121.573 119.600 0.024 0.000 2.575 47 M HA 0.975 5.455 4.480 -0.001 0.000 0.284 47 M C -1.309 175.020 176.300 0.048 0.000 1.253 47 M CA -0.630 54.692 55.300 0.036 0.000 0.861 47 M CB 2.595 35.222 32.600 0.045 0.000 1.733 47 M HN 0.230 nan 8.290 nan 0.000 0.462 48 A N 1.221 124.077 122.820 0.059 0.000 2.515 48 A HA 0.924 5.243 4.320 -0.001 0.000 0.296 48 A C -2.191 175.469 177.584 0.125 0.000 1.094 48 A CA -0.553 51.532 52.037 0.081 0.000 0.718 48 A CB 1.883 20.913 19.000 0.050 0.000 1.307 48 A HN 0.848 nan 8.150 nan 0.000 0.408 49 F N 0.979 120.917 119.950 -0.019 0.000 2.579 49 F HA 0.543 5.074 4.527 0.007 0.000 0.325 49 F C 0.935 176.719 175.800 -0.025 0.000 1.162 49 F CA 0.319 58.296 58.000 -0.037 0.000 0.946 49 F CB 1.798 40.739 39.000 -0.098 0.000 1.211 49 F HN 1.517 nan 8.300 nan 0.000 0.447 50 G N 3.323 112.168 108.800 0.074 0.000 2.249 50 G HA2 0.036 3.995 3.960 -0.001 0.000 0.273 50 G HA3 0.036 3.995 3.960 -0.001 0.000 0.273 50 G C 1.137 176.082 174.900 0.076 0.000 1.036 50 G CA 0.726 45.886 45.100 0.100 0.000 0.824 50 G HN 2.233 nan 8.290 nan 0.000 0.504 51 G N -1.925 106.906 108.800 0.052 0.000 2.184 51 G HA2 0.011 3.970 3.960 -0.001 0.000 0.264 51 G HA3 0.011 3.970 3.960 -0.001 0.000 0.264 51 G C 0.569 175.497 174.900 0.047 0.000 0.975 51 G CA 1.478 46.602 45.100 0.040 0.000 0.642 51 G HN 2.258 nan 8.290 nan 0.000 0.536 52 S N -0.267 115.475 115.700 0.069 0.000 2.509 52 S HA 0.662 5.131 4.470 -0.001 0.000 0.297 52 S C 1.195 175.828 174.600 0.055 0.000 1.118 52 S CA 0.684 58.917 58.200 0.054 0.000 1.074 52 S CB 1.555 64.786 63.200 0.051 0.000 1.038 52 S HN 1.261 nan 8.310 nan 0.000 0.498 53 S N 2.662 118.381 115.700 0.032 0.000 2.614 53 S HA 0.266 4.735 4.470 -0.001 0.000 0.230 53 S C 0.181 174.787 174.600 0.011 0.000 0.952 53 S CA -0.567 57.649 58.200 0.026 0.000 0.949 53 S CB -0.206 63.005 63.200 0.019 0.000 0.786 53 S HN 0.713 nan 8.310 nan 0.000 0.478 54 E N 2.970 123.172 120.200 0.004 0.000 2.425 54 E HA 0.218 4.567 4.350 -0.001 0.000 0.258 54 E C -2.548 174.034 176.600 -0.029 0.000 1.151 54 E CA -2.064 54.326 56.400 -0.017 0.000 0.958 54 E CB -0.417 29.267 29.700 -0.028 0.000 0.968 54 E HN 0.185 nan 8.360 nan 0.000 0.451 55 P HA -0.061 nan 4.420 nan 0.000 0.262 55 P C -0.509 176.743 177.300 -0.080 0.000 1.182 55 P CA 0.334 63.404 63.100 -0.051 0.000 0.761 55 P CB 0.301 31.966 31.700 -0.058 0.000 0.795 56 C N 1.303 120.569 119.300 -0.057 0.000 3.323 56 C HA 0.961 5.420 4.460 -0.001 0.000 0.324 56 C C -1.032 173.947 174.990 -0.018 0.000 1.428 56 C CA -1.073 57.897 59.018 -0.081 0.000 1.368 56 C CB 1.241 28.970 27.740 -0.018 0.000 1.731 56 C HN 0.645 nan 8.230 nan 0.000 0.455 57 A N 0.720 123.541 122.820 0.001 0.000 2.520 57 A HA 0.832 5.151 4.320 -0.001 0.000 0.298 57 A C -1.552 176.091 177.584 0.099 0.000 1.051 57 A CA -0.475 51.590 52.037 0.046 0.000 0.690 57 A CB 1.036 20.066 19.000 0.050 0.000 1.281 57 A HN 1.070 nan 8.150 nan 0.000 0.402 58 L N 1.509 122.784 121.223 0.086 0.000 2.319 58 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 58 L C -0.770 176.110 176.870 0.018 0.000 1.005 58 L CA -0.493 54.410 54.840 0.106 0.000 0.828 58 L CB 1.444 43.567 42.059 0.105 0.000 1.227 58 L HN 0.783 nan 8.230 nan 0.000 0.415 59 C N 1.005 120.312 119.300 0.012 0.000 2.913 59 C HA 0.884 5.343 4.460 -0.001 0.000 0.322 59 C C 0.137 175.056 174.990 -0.119 0.000 1.292 59 C CA -0.745 58.198 59.018 -0.125 0.000 1.649 59 C CB 2.039 29.754 27.740 -0.042 0.000 2.139 59 C HN 0.856 nan 8.230 nan 0.000 0.475 60 S N 0.426 116.002 115.700 -0.207 0.000 2.546 60 S HA 0.806 5.275 4.470 -0.001 0.000 0.274 60 S C -1.510 173.098 174.600 0.015 0.000 1.121 60 S CA -0.582 57.579 58.200 -0.065 0.000 0.887 60 S CB 1.537 64.821 63.200 0.140 0.000 1.094 60 S HN 0.764 nan 8.310 nan 0.000 0.474 61 L N 2.291 123.537 121.223 0.039 0.000 2.372 61 L HA 0.654 4.993 4.340 -0.001 0.000 0.274 61 L C -1.671 175.314 176.870 0.192 0.000 0.988 61 L CA -0.161 54.810 54.840 0.218 0.000 0.833 61 L CB 1.202 43.401 42.059 0.233 0.000 1.236 61 L HN 0.944 nan 8.230 nan 0.000 0.410 62 H N 2.483 121.678 119.070 0.208 0.000 2.457 62 H HA 0.827 5.383 4.556 -0.001 0.000 0.335 62 H C -0.627 174.764 175.328 0.104 0.000 1.115 62 H CA -0.321 55.841 56.048 0.190 0.000 1.219 62 H CB 1.895 31.713 29.762 0.094 0.000 1.471 62 H HN 0.592 nan 8.280 nan 0.000 0.491 63 S N 1.908 117.727 115.700 0.198 0.000 2.579 63 S HA 0.484 4.953 4.470 -0.001 0.000 0.272 63 S C -1.081 173.541 174.600 0.036 0.000 1.141 63 S CA -0.788 57.453 58.200 0.067 0.000 0.843 63 S CB 0.808 64.029 63.200 0.035 0.000 1.122 63 S HN 0.538 nan 8.310 nan 0.000 0.468 64 I N 3.934 124.464 120.570 -0.067 0.000 2.291 64 I HA 0.507 4.676 4.170 -0.001 0.000 0.292 64 I C 1.052 177.123 176.117 -0.075 0.000 1.064 64 I CA 0.527 61.778 61.300 -0.081 0.000 1.269 64 I CB 0.157 38.043 38.000 -0.190 0.000 1.418 64 I HN 1.018 nan 8.210 nan 0.000 0.485 65 G N 5.769 114.556 108.800 -0.021 0.000 2.750 65 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 65 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 65 G C 0.288 175.195 174.900 0.012 0.000 1.367 65 G CA -0.507 44.585 45.100 -0.013 0.000 0.871 65 G HN 0.646 nan 8.290 nan 0.000 0.560 66 K N -2.142 118.269 120.400 0.019 0.000 3.160 66 K HA -0.170 4.149 4.320 -0.001 0.000 0.280 66 K C 0.337 177.026 176.600 0.148 0.000 1.154 66 K CA 1.716 58.047 56.287 0.073 0.000 0.822 66 K CB -1.603 30.953 32.500 0.093 0.000 1.239 66 K HN 0.888 nan 8.250 nan 0.000 0.489 67 I N 0.173 120.787 120.570 0.074 0.000 2.466 67 I HA 0.660 4.830 4.170 -0.001 0.000 0.289 67 I C 0.830 176.928 176.117 -0.032 0.000 1.026 67 I CA -0.163 61.174 61.300 0.062 0.000 1.078 67 I CB 1.923 39.978 38.000 0.091 0.000 1.249 67 I HN 0.260 nan 8.210 nan 0.000 0.429 68 G N 2.987 111.719 108.800 -0.112 0.000 2.356 68 G HA2 0.406 4.366 3.960 -0.001 0.000 0.294 68 G HA3 0.406 4.366 3.960 -0.001 0.000 0.294 68 G C 0.373 175.168 174.900 -0.174 0.000 1.423 68 G CA -0.079 44.949 45.100 -0.119 0.000 0.806 68 G HN 0.694 nan 8.290 nan 0.000 0.527 69 G N 0.118 108.839 108.800 -0.132 0.000 2.545 69 G HA2 0.138 4.098 3.960 -0.001 0.000 0.217 69 G HA3 0.138 4.098 3.960 -0.001 0.000 0.217 69 G C 2.042 176.840 174.900 -0.171 0.000 1.218 69 G CA 2.686 47.706 45.100 -0.132 0.000 0.787 69 G HN 1.648 nan 8.290 nan 0.000 0.571 70 A N -0.089 122.633 122.820 -0.163 0.000 1.898 70 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 70 A C 2.362 179.779 177.584 -0.279 0.000 1.181 70 A CA 1.902 53.833 52.037 -0.177 0.000 0.620 70 A CB -0.406 18.511 19.000 -0.138 0.000 0.819 70 A HN 0.477 nan 8.150 nan 0.000 0.442 71 Q N -0.207 119.383 119.800 -0.351 0.000 2.050 71 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 71 Q C 1.787 177.237 176.000 -0.917 0.000 0.980 71 Q CA 1.561 56.989 55.803 -0.625 0.000 0.840 71 Q CB -0.222 28.196 28.738 -0.534 0.000 0.898 71 Q HN 0.630 nan 8.270 nan 0.000 0.424 72 N N 0.474 118.786 118.700 -0.647 0.000 2.166 72 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 72 N C 1.505 176.769 175.510 -0.409 0.000 1.019 72 N CA 0.977 53.590 53.050 -0.729 0.000 0.856 72 N CB -0.180 37.817 38.487 -0.816 0.000 0.993 72 N HN 0.186 nan 8.380 nan 0.000 0.426 73 R N 0.135 120.468 120.500 -0.278 0.000 2.091 73 R HA -0.035 4.305 4.340 -0.001 0.000 0.238 73 R C 2.254 178.480 176.300 -0.122 0.000 1.136 73 R CA 1.249 57.266 56.100 -0.138 0.000 0.959 73 R CB -0.365 29.867 30.300 -0.113 0.000 0.856 73 R HN 0.161 nan 8.270 nan 0.000 0.437 74 S N -0.261 115.301 115.700 -0.230 0.000 2.368 74 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 74 S C 1.739 176.309 174.600 -0.049 0.000 1.029 74 S CA 0.957 59.053 58.200 -0.173 0.000 0.988 74 S CB -0.171 62.873 63.200 -0.259 0.000 0.838 74 S HN 0.277 nan 8.310 nan 0.000 0.462 75 Y N 2.135 122.406 120.300 -0.048 0.000 2.165 75 Y HA -0.027 4.522 4.550 -0.002 0.000 0.286 75 Y C 3.021 178.976 175.900 0.093 0.000 1.155 75 Y CA 0.888 58.999 58.100 0.019 0.000 1.164 75 Y CB -1.258 37.251 38.460 0.080 0.000 0.978 75 Y HN 0.238 nan 8.280 nan 0.000 0.513 76 S N -0.295 115.568 115.700 0.273 0.000 2.383 76 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 76 S C 2.049 176.731 174.600 0.137 0.000 1.026 76 S CA 1.268 59.620 58.200 0.255 0.000 0.981 76 S CB -0.202 63.147 63.200 0.248 0.000 0.818 76 S HN 0.418 nan 8.310 nan 0.000 0.472 77 K N 0.886 121.336 120.400 0.084 0.000 2.026 77 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 77 K C 2.174 178.803 176.600 0.048 0.000 1.048 77 K CA 1.219 57.535 56.287 0.050 0.000 0.929 77 K CB -0.298 32.214 32.500 0.020 0.000 0.713 77 K HN 0.235 nan 8.250 nan 0.000 0.439 78 L N 1.443 122.699 121.223 0.056 0.000 1.994 78 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 78 L C 2.001 178.880 176.870 0.017 0.000 1.071 78 L CA 1.637 56.497 54.840 0.034 0.000 0.745 78 L CB -0.417 41.669 42.059 0.044 0.000 0.892 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.563 119.673 121.223 0.022 0.000 2.072 79 L HA -0.224 4.116 4.340 -0.001 0.000 0.205 79 L C 2.623 179.531 176.870 0.065 0.000 1.079 79 L CA 1.234 56.068 54.840 -0.011 0.000 0.752 79 L CB -0.812 41.226 42.059 -0.036 0.000 0.906 79 L HN 0.377 nan 8.230 nan 0.000 0.436 80 C N 0.253 119.602 119.300 0.082 0.000 2.413 80 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 80 C C 2.923 177.943 174.990 0.051 0.000 1.265 80 C CA 0.853 59.911 59.018 0.068 0.000 1.752 80 C CB -1.616 26.158 27.740 0.057 0.000 1.998 80 C HN 0.719 nan 8.230 nan 0.000 0.489 81 G N 0.472 109.298 108.800 0.043 0.000 2.459 81 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 81 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 81 G C 1.545 176.475 174.900 0.051 0.000 1.183 81 G CA 0.793 45.914 45.100 0.036 0.000 0.776 81 G HN 0.529 nan 8.290 nan 0.000 0.552 82 L N -0.104 121.157 121.223 0.064 0.000 2.017 82 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 82 L C 2.953 179.928 176.870 0.175 0.000 1.073 82 L CA 0.634 55.543 54.840 0.115 0.000 0.745 82 L CB -0.416 41.698 42.059 0.093 0.000 0.894 82 L HN 0.192 nan 8.230 nan 0.000 0.432 83 L N -0.594 120.726 121.223 0.162 0.000 2.083 83 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 83 L C 2.860 179.760 176.870 0.050 0.000 1.083 83 L CA 1.052 55.975 54.840 0.139 0.000 0.752 83 L CB -0.764 41.376 42.059 0.135 0.000 0.899 83 L HN 0.242 nan 8.230 nan 0.000 0.433 84 A N 0.058 122.900 122.820 0.035 0.000 1.855 84 A HA -0.257 4.063 4.320 -0.001 0.000 0.215 84 A C 2.303 179.890 177.584 0.006 0.000 1.191 84 A CA 1.869 53.909 52.037 0.005 0.000 0.613 84 A CB -0.546 18.456 19.000 0.002 0.000 0.829 84 A HN 0.465 nan 8.150 nan 0.000 0.442 85 E N -1.000 119.215 120.200 0.025 0.000 2.072 85 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 85 E C 2.149 178.759 176.600 0.017 0.000 0.985 85 E CA 0.992 57.406 56.400 0.023 0.000 0.801 85 E CB -0.002 29.720 29.700 0.037 0.000 0.750 85 E HN 0.346 nan 8.360 nan 0.000 0.452 86 R N -0.158 120.361 120.500 0.032 0.000 2.090 86 R HA 0.127 4.467 4.340 -0.001 0.000 0.219 86 R C 2.154 178.380 176.300 -0.123 0.000 1.100 86 R CA 0.641 56.733 56.100 -0.013 0.000 0.991 86 R CB -0.175 30.171 30.300 0.077 0.000 0.893 86 R HN 0.294 nan 8.270 nan 0.000 0.443 87 L N 0.777 121.927 121.223 -0.121 0.000 2.766 87 L HA 0.253 4.593 4.340 -0.001 0.000 0.242 87 L C -0.179 176.639 176.870 -0.085 0.000 1.136 87 L CA -0.271 54.478 54.840 -0.151 0.000 0.933 87 L CB 0.290 42.239 42.059 -0.184 0.000 1.241 87 L HN -0.029 nan 8.230 nan 0.000 0.522 88 R N 0.414 120.881 120.500 -0.056 0.000 3.531 88 R HA -0.136 4.204 4.340 -0.001 0.000 0.280 88 R C -0.490 175.779 176.300 -0.051 0.000 1.130 88 R CA 0.674 56.747 56.100 -0.046 0.000 0.757 88 R CB -3.059 27.213 30.300 -0.045 0.000 1.218 88 R HN 0.334 nan 8.270 nan 0.000 0.454 89 I N 0.420 120.960 120.570 -0.050 0.000 2.331 89 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 89 I C 1.123 177.195 176.117 -0.076 0.000 0.998 89 I CA -0.442 60.817 61.300 -0.067 0.000 1.267 89 I CB 1.701 39.666 38.000 -0.058 0.000 1.386 89 I HN 0.058 nan 8.210 nan 0.000 0.476 90 S N 7.311 122.947 115.700 -0.107 0.000 2.537 90 S HA 0.141 4.610 4.470 -0.001 0.000 0.286 90 S C -1.431 173.085 174.600 -0.140 0.000 1.299 90 S CA -0.998 57.133 58.200 -0.114 0.000 1.067 90 S CB 0.798 63.917 63.200 -0.135 0.000 0.864 90 S HN 0.373 nan 8.310 nan 0.000 0.494 91 P HA -0.131 nan 4.420 nan 0.000 0.217 91 P C 0.601 177.818 177.300 -0.138 0.000 1.148 91 P CA 1.168 64.220 63.100 -0.080 0.000 0.828 91 P CB -0.049 31.631 31.700 -0.033 0.000 0.783 92 D N -1.660 118.634 120.400 -0.176 0.000 2.349 92 D HA -0.079 4.561 4.640 -0.001 0.000 0.224 92 D C 0.950 176.908 176.300 -0.571 0.000 1.029 92 D CA 0.405 54.271 54.000 -0.225 0.000 0.879 92 D CB -0.607 40.119 40.800 -0.124 0.000 0.906 92 D HN 0.171 nan 8.370 nan 0.000 0.528 93 R N 0.061 120.133 120.500 -0.713 0.000 2.652 93 R HA 0.334 4.674 4.340 -0.001 0.000 0.372 93 R C -0.828 174.931 176.300 -0.902 0.000 1.104 93 R CA -0.256 55.028 56.100 -1.361 0.000 1.072 93 R CB 1.354 31.168 30.300 -0.810 0.000 1.367 93 R HN 0.007 nan 8.270 nan 0.000 0.577 94 V N 1.227 120.827 119.914 -0.523 0.000 2.588 94 V HA 0.381 4.501 4.120 -0.001 0.000 0.304 94 V C -1.039 175.054 176.094 -0.001 0.000 1.042 94 V CA -0.925 61.286 62.300 -0.147 0.000 0.877 94 V CB 1.710 33.513 31.823 -0.033 0.000 0.996 94 V HN 0.077 nan 8.190 nan 0.000 0.425 95 Y N 4.286 124.723 120.300 0.229 0.000 2.409 95 Y HA 0.711 5.258 4.550 -0.005 0.000 0.339 95 Y C 0.038 175.973 175.900 0.058 0.000 1.033 95 Y CA -1.587 56.608 58.100 0.158 0.000 1.094 95 Y CB 1.893 40.440 38.460 0.144 0.000 1.210 95 Y HN 0.443 nan 8.280 nan 0.000 0.456 96 I N 3.158 123.831 120.570 0.172 0.000 2.439 96 I HA 0.311 4.481 4.170 -0.001 0.000 0.285 96 I C -0.884 175.055 176.117 -0.297 0.000 1.021 96 I CA -0.619 60.629 61.300 -0.086 0.000 1.091 96 I CB 1.354 39.254 38.000 -0.167 0.000 1.242 96 I HN 0.553 nan 8.210 nan 0.000 0.439 97 N N 5.554 124.077 118.700 -0.294 0.000 2.444 97 N HA 0.345 5.085 4.740 -0.001 0.000 0.271 97 N C -1.354 173.766 175.510 -0.651 0.000 1.069 97 N CA -0.342 52.455 53.050 -0.422 0.000 0.965 97 N CB 0.732 39.012 38.487 -0.345 0.000 1.092 97 N HN 0.391 nan 8.380 nan 0.000 0.476 98 Y N 1.828 121.908 120.300 -0.366 0.000 2.323 98 Y HA 0.330 4.879 4.550 -0.002 0.000 0.331 98 Y C -0.632 174.951 175.900 -0.528 0.000 1.092 98 Y CA -0.513 57.420 58.100 -0.278 0.000 1.150 98 Y CB 0.804 39.217 38.460 -0.079 0.000 1.200 98 Y HN 0.435 nan 8.280 nan 0.000 0.472 99 Y N 1.299 121.587 120.300 -0.021 0.000 2.329 99 Y HA 0.192 4.741 4.550 -0.001 0.000 0.328 99 Y C -0.566 175.356 175.900 0.036 0.000 0.992 99 Y CA -1.418 56.646 58.100 -0.059 0.000 1.151 99 Y CB 1.325 39.623 38.460 -0.270 0.000 1.150 99 Y HN 0.513 nan 8.280 nan 0.000 0.450 100 D N 4.507 125.012 120.400 0.176 0.000 2.422 100 D HA 0.163 4.802 4.640 -0.001 0.000 0.227 100 D C -0.473 175.910 176.300 0.138 0.000 1.190 100 D CA -0.059 54.020 54.000 0.131 0.000 0.905 100 D CB 0.486 41.334 40.800 0.080 0.000 1.034 100 D HN 0.319 nan 8.370 nan 0.000 0.507 101 M N 2.548 122.235 119.600 0.145 0.000 2.216 101 M HA 0.209 4.688 4.480 -0.001 0.000 0.356 101 M C 0.277 176.630 176.300 0.088 0.000 1.205 101 M CA -0.604 54.777 55.300 0.135 0.000 1.122 101 M CB 0.606 33.298 32.600 0.153 0.000 1.571 101 M HN 0.153 nan 8.290 nan 0.000 0.464 102 N N 1.489 120.240 118.700 0.085 0.000 2.518 102 N HA 0.198 4.938 4.740 -0.001 0.000 0.266 102 N C 0.941 176.504 175.510 0.089 0.000 1.196 102 N CA 0.040 53.133 53.050 0.071 0.000 0.947 102 N CB 0.927 39.453 38.487 0.066 0.000 1.098 102 N HN 0.747 nan 8.380 nan 0.000 0.450 103 A N 2.297 125.169 122.820 0.086 0.000 1.986 103 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 103 A C 1.957 179.645 177.584 0.175 0.000 1.171 103 A CA 2.099 54.224 52.037 0.146 0.000 0.640 103 A CB -0.721 18.358 19.000 0.133 0.000 0.811 103 A HN 0.729 nan 8.150 nan 0.000 0.451 104 A N -0.475 122.415 122.820 0.117 0.000 2.121 104 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 104 A C 1.458 179.098 177.584 0.093 0.000 1.154 104 A CA 1.371 53.465 52.037 0.096 0.000 0.679 104 A CB -0.328 18.713 19.000 0.069 0.000 0.795 104 A HN 0.511 nan 8.150 nan 0.000 0.458 105 N N -0.401 118.360 118.700 0.102 0.000 2.251 105 N HA 0.193 4.932 4.740 -0.001 0.000 0.217 105 N C -0.847 174.728 175.510 0.107 0.000 1.124 105 N CA 0.295 53.398 53.050 0.088 0.000 0.843 105 N CB 1.082 39.614 38.487 0.076 0.000 1.024 105 N HN 0.147 nan 8.380 nan 0.000 0.501 106 V N 0.316 120.330 119.914 0.166 0.000 2.409 106 V HA 0.557 4.677 4.120 -0.001 0.000 0.290 106 V C 0.603 176.823 176.094 0.209 0.000 1.017 106 V CA -1.143 61.290 62.300 0.221 0.000 0.841 106 V CB 1.401 33.437 31.823 0.355 0.000 1.003 106 V HN 0.104 nan 8.190 nan 0.000 0.426 107 G N 3.083 111.959 108.800 0.126 0.000 2.420 107 G HA2 0.535 4.494 3.960 -0.001 0.000 0.284 107 G HA3 0.535 4.494 3.960 -0.001 0.000 0.284 107 G C -1.442 173.535 174.900 0.129 0.000 1.177 107 G CA -0.303 44.838 45.100 0.068 0.000 0.841 107 G HN 0.860 nan 8.290 nan 0.000 0.527 108 W N 1.971 123.145 121.300 -0.210 0.000 3.901 108 W HA 0.362 5.021 4.660 -0.001 0.000 0.274 108 W C -0.127 176.263 176.519 -0.214 0.000 1.278 108 W CA -0.868 56.344 57.345 -0.223 0.000 1.235 108 W CB 0.399 29.608 29.460 -0.417 0.000 1.261 108 W HN 0.819 nan 8.180 nan 0.000 0.546 109 N N 4.861 122.981 118.700 -0.965 0.000 2.705 109 N HA -0.333 4.406 4.740 -0.001 0.000 0.255 109 N C 0.247 175.441 175.510 -0.527 0.000 1.008 109 N CA 1.690 54.127 53.050 -1.021 0.000 0.742 109 N CB -0.976 36.333 38.487 -1.963 0.000 0.906 109 N HN 0.894 nan 8.380 nan 0.000 0.541 110 N N -1.901 116.605 118.700 -0.324 0.000 2.909 110 N HA -0.220 4.520 4.740 -0.001 0.000 0.242 110 N C -0.446 174.976 175.510 -0.147 0.000 0.975 110 N CA 1.111 54.042 53.050 -0.199 0.000 0.921 110 N CB -0.847 37.530 38.487 -0.183 0.000 1.112 110 N HN 0.508 nan 8.380 nan 0.000 0.581 111 S N -1.928 113.681 115.700 -0.152 0.000 3.070 111 S HA 0.737 5.206 4.470 -0.001 0.000 0.320 111 S C -0.828 173.730 174.600 -0.071 0.000 1.215 111 S CA 0.126 58.272 58.200 -0.090 0.000 0.956 111 S CB 1.277 64.431 63.200 -0.077 0.000 1.337 111 S HN 0.295 nan 8.310 nan 0.000 0.639 112 T N -0.988 113.539 114.554 -0.045 0.000 2.858 112 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 112 T C -0.018 174.643 174.700 -0.065 0.000 1.052 112 T CA -0.430 61.648 62.100 -0.036 0.000 1.009 112 T CB 0.386 69.282 68.868 0.048 0.000 1.241 112 T HN 0.321 nan 8.240 nan 0.000 0.542 113 F N 1.106 121.139 119.950 0.138 0.000 2.748 113 F HA 0.458 4.984 4.527 -0.001 0.000 0.299 113 F C 1.995 177.838 175.800 0.072 0.000 1.154 113 F CA 0.037 58.100 58.000 0.106 0.000 1.446 113 F CB -0.825 38.205 39.000 0.050 0.000 1.112 113 F HN 0.807 nan 8.300 nan 0.000 0.584 114 A N 0.000 122.935 122.820 0.191 0.000 2.254 114 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.115 52.037 0.129 0.000 0.836 114 A CB 0.000 19.054 19.000 0.090 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486