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 1h5b_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDQVEQSPSA LSLHEGTDSA LRcNFTTTMR SVQWFRQNSR GSLISLFYLA DATA SEQUENCE SGTKENGRLK SAFDSKERRY STLHIRDAQL EDSGTYFcAA EASSGSWQLI DATA SEQUENCE FGSGTQLTVM PVT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.927 174.900 0.045 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 D N -0.551 119.883 120.400 0.056 0.000 3.719 2 D HA 0.138 4.778 4.640 -0.001 0.000 0.292 2 D C 0.867 177.211 176.300 0.075 0.000 1.511 2 D CA 0.160 54.197 54.000 0.061 0.000 0.760 2 D CB -0.517 40.321 40.800 0.062 0.000 1.333 2 D HN 0.087 nan 8.370 nan 0.000 0.684 3 Q N -1.309 118.538 119.800 0.077 0.000 2.070 3 Q HA -0.219 4.120 4.340 -0.001 0.000 0.177 3 Q C 0.114 176.198 176.000 0.140 0.000 2.921 3 Q CA 2.049 57.906 55.803 0.090 0.000 0.206 3 Q CB -1.481 27.297 28.738 0.065 0.000 0.258 3 Q HN 0.440 nan 8.270 nan 0.000 0.373 4 V N 2.058 122.055 119.914 0.137 0.000 2.417 4 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 4 V C -0.239 175.933 176.094 0.129 0.000 1.024 4 V CA -0.426 61.989 62.300 0.191 0.000 0.861 4 V CB 1.644 33.567 31.823 0.167 0.000 0.985 4 V HN 0.328 nan 8.190 nan 0.000 0.436 5 E N 3.807 124.067 120.200 0.101 0.000 2.145 5 E HA 0.384 4.733 4.350 -0.001 0.000 0.262 5 E C -0.631 175.995 176.600 0.043 0.000 0.883 5 E CA -0.283 56.154 56.400 0.062 0.000 0.748 5 E CB 1.310 31.035 29.700 0.041 0.000 1.140 5 E HN 0.681 nan 8.360 nan 0.000 0.417 6 Q N 2.134 121.971 119.800 0.061 0.000 2.230 6 Q HA 0.635 4.975 4.340 -0.001 0.000 0.248 6 Q C -1.012 175.024 176.000 0.060 0.000 0.915 6 Q CA -0.568 55.277 55.803 0.071 0.000 0.900 6 Q CB 1.464 30.258 28.738 0.094 0.000 1.229 6 Q HN 0.714 nan 8.270 nan 0.000 0.439 7 S N 1.684 117.424 115.700 0.067 0.000 2.533 7 S HA 0.634 5.103 4.470 -0.001 0.000 0.271 7 S C -2.841 171.775 174.600 0.027 0.000 1.143 7 S CA -1.280 56.941 58.200 0.035 0.000 0.891 7 S CB 2.121 65.328 63.200 0.012 0.000 1.105 7 S HN 0.380 nan 8.310 nan 0.000 0.468 8 P HA 0.434 nan 4.420 nan 0.000 0.293 8 P C 0.258 177.563 177.300 0.009 0.000 1.304 8 P CA -0.569 62.530 63.100 -0.001 0.000 0.767 8 P CB 0.788 32.477 31.700 -0.017 0.000 1.247 9 S N -1.205 114.498 115.700 0.005 0.000 2.439 9 S HA 0.316 4.786 4.470 -0.001 0.000 0.224 9 S C 0.878 175.476 174.600 -0.003 0.000 1.029 9 S CA 0.718 58.921 58.200 0.006 0.000 0.946 9 S CB -0.213 62.993 63.200 0.009 0.000 0.797 9 S HN 0.812 nan 8.310 nan 0.000 0.504 10 A N 1.356 124.172 122.820 -0.006 0.000 2.604 10 A HA 0.679 4.999 4.320 -0.001 0.000 0.295 10 A C -1.897 175.677 177.584 -0.017 0.000 1.067 10 A CA -0.771 51.261 52.037 -0.008 0.000 0.683 10 A CB 1.265 20.262 19.000 -0.005 0.000 1.281 10 A HN 0.360 nan 8.150 nan 0.000 0.407 11 L N -1.571 119.639 121.223 -0.022 0.000 2.612 11 L HA 0.884 5.224 4.340 -0.001 0.000 0.256 11 L C -1.190 175.657 176.870 -0.040 0.000 0.949 11 L CA -0.432 54.388 54.840 -0.034 0.000 0.867 11 L CB 0.732 42.763 42.059 -0.046 0.000 1.417 11 L HN 0.601 nan 8.230 nan 0.000 0.414 12 S N 3.999 119.668 115.700 -0.052 0.000 2.500 12 S HA 0.952 5.421 4.470 -0.001 0.000 0.301 12 S C -0.343 174.194 174.600 -0.105 0.000 1.092 12 S CA -0.674 57.479 58.200 -0.078 0.000 1.030 12 S CB 1.907 65.057 63.200 -0.084 0.000 1.031 12 S HN 0.874 nan 8.310 nan 0.000 0.483 13 L N 0.355 121.497 121.223 -0.135 0.000 2.469 13 L HA 0.716 5.055 4.340 -0.001 0.000 0.256 13 L C -1.392 175.365 176.870 -0.188 0.000 1.006 13 L CA -1.114 53.650 54.840 -0.127 0.000 0.832 13 L CB 1.287 43.318 42.059 -0.046 0.000 1.421 13 L HN 0.542 nan 8.230 nan 0.000 0.410 14 H N -0.041 119.026 119.070 -0.005 0.000 2.547 14 H HA 0.262 4.818 4.556 -0.001 0.000 0.362 14 H C -0.400 174.927 175.328 -0.001 0.000 1.181 14 H CA 0.006 56.053 56.048 -0.002 0.000 1.376 14 H CB 0.950 30.711 29.762 -0.002 0.000 1.488 14 H HN 0.658 nan 8.280 nan 0.000 0.583 15 E N 0.610 120.888 120.200 0.130 0.000 2.502 15 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 15 E C 0.754 177.395 176.600 0.068 0.000 0.974 15 E CA 1.027 57.471 56.400 0.074 0.000 0.936 15 E CB 0.029 29.769 29.700 0.066 0.000 0.926 15 E HN 0.911 nan 8.360 nan 0.000 0.459 16 G N 3.142 111.968 108.800 0.043 0.000 2.195 16 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.246 16 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.246 16 G C 0.401 175.319 174.900 0.028 0.000 0.984 16 G CA 0.318 45.437 45.100 0.032 0.000 0.633 16 G HN 0.618 nan 8.290 nan 0.000 0.525 17 T N 2.005 116.580 114.554 0.036 0.000 2.904 17 T HA 0.517 4.866 4.350 -0.001 0.000 0.290 17 T C -0.308 174.396 174.700 0.008 0.000 1.018 17 T CA -0.051 62.065 62.100 0.027 0.000 1.075 17 T CB 1.302 70.195 68.868 0.041 0.000 0.986 17 T HN 0.220 nan 8.240 nan 0.000 0.523 18 D N 1.135 121.538 120.400 0.004 0.000 2.181 18 D HA 0.628 5.267 4.640 -0.001 0.000 0.248 18 D C -0.256 176.032 176.300 -0.020 0.000 1.020 18 D CA -0.212 53.787 54.000 -0.001 0.000 0.891 18 D CB 1.827 42.637 40.800 0.017 0.000 1.187 18 D HN 0.396 nan 8.370 nan 0.000 0.443 19 S N -0.473 115.195 115.700 -0.052 0.000 2.638 19 S HA 0.811 5.280 4.470 -0.001 0.000 0.274 19 S C -1.839 172.639 174.600 -0.203 0.000 1.157 19 S CA -0.615 57.522 58.200 -0.105 0.000 0.826 19 S CB 1.554 64.683 63.200 -0.118 0.000 1.139 19 S HN 0.498 nan 8.310 nan 0.000 0.474 20 A N 2.356 125.012 122.820 -0.274 0.000 2.398 20 A HA 0.766 5.085 4.320 -0.001 0.000 0.301 20 A C -1.450 175.931 177.584 -0.339 0.000 1.041 20 A CA -0.578 51.168 52.037 -0.485 0.000 0.711 20 A CB 0.804 19.414 19.000 -0.650 0.000 1.240 20 A HN 0.714 nan 8.150 nan 0.000 0.420 21 L N 1.652 122.652 121.223 -0.371 0.000 2.325 21 L HA 0.723 5.063 4.340 -0.001 0.000 0.278 21 L C 0.353 177.189 176.870 -0.058 0.000 1.023 21 L CA -0.696 54.028 54.840 -0.192 0.000 0.811 21 L CB 1.792 43.716 42.059 -0.226 0.000 1.249 21 L HN 0.887 nan 8.230 nan 0.000 0.431 22 R N 1.171 121.739 120.500 0.114 0.000 2.750 22 R HA 0.609 4.949 4.340 -0.001 0.000 0.281 22 R C -1.706 174.737 176.300 0.238 0.000 0.972 22 R CA -0.422 55.792 56.100 0.191 0.000 0.912 22 R CB 2.123 32.465 30.300 0.071 0.000 1.187 22 R HN 0.710 nan 8.270 nan 0.000 0.464 23 c N 4.084 122.783 118.600 0.165 0.000 2.383 23 c HA 0.566 5.135 4.570 -0.001 0.000 0.330 23 c C -1.338 172.522 174.090 -0.383 0.000 1.168 23 c CA -0.703 55.582 56.329 -0.073 0.000 1.374 23 c CB 0.296 42.694 42.510 -0.187 0.000 2.014 23 c HN 0.794 nan 8.230 nan 0.000 0.439 24 N N 4.353 122.877 118.700 -0.292 0.000 2.400 24 N HA 0.580 5.319 4.740 -0.001 0.000 0.288 24 N C -1.248 174.114 175.510 -0.247 0.000 1.024 24 N CA -0.148 52.693 53.050 -0.348 0.000 0.894 24 N CB 1.389 39.804 38.487 -0.119 0.000 1.173 24 N HN 0.488 nan 8.380 nan 0.000 0.487 25 F N -0.207 119.794 119.950 0.085 0.000 2.443 25 F HA 0.283 4.810 4.527 -0.001 0.000 0.335 25 F C 2.011 177.847 175.800 0.060 0.000 1.104 25 F CA -1.152 56.880 58.000 0.053 0.000 1.013 25 F CB 0.872 39.903 39.000 0.051 0.000 1.136 25 F HN 0.395 nan 8.300 nan 0.000 0.470 26 T N -2.524 112.166 114.554 0.226 0.000 2.951 26 T HA 0.061 4.411 4.350 -0.001 0.000 0.268 26 T C 0.644 175.425 174.700 0.134 0.000 1.073 26 T CA 0.993 63.175 62.100 0.137 0.000 1.134 26 T CB -0.330 68.597 68.868 0.099 0.000 0.884 26 T HN 0.516 nan 8.240 nan 0.000 0.479 27 T N 1.220 115.870 114.554 0.160 0.000 2.887 27 T HA 0.480 4.830 4.350 -0.001 0.000 0.292 27 T C -0.509 174.284 174.700 0.156 0.000 1.087 27 T CA -0.726 61.449 62.100 0.124 0.000 1.009 27 T CB 1.775 70.690 68.868 0.079 0.000 1.203 27 T HN 0.048 nan 8.240 nan 0.000 0.518 28 T N 3.385 118.009 114.554 0.116 0.000 2.940 28 T HA 0.270 4.619 4.350 -0.001 0.000 0.309 28 T C -0.047 174.686 174.700 0.055 0.000 1.056 28 T CA -0.008 62.161 62.100 0.115 0.000 1.137 28 T CB -0.060 68.844 68.868 0.060 0.000 0.976 28 T HN 0.247 nan 8.240 nan 0.000 0.547 29 M N 2.097 121.734 119.600 0.062 0.000 2.602 29 M HA 0.398 4.878 4.480 -0.001 0.000 0.312 29 M C 1.218 177.503 176.300 -0.024 0.000 1.181 29 M CA -0.861 54.374 55.300 -0.108 0.000 0.910 29 M CB 1.925 34.211 32.600 -0.523 0.000 1.723 29 M HN 0.629 nan 8.290 nan 0.000 0.459 30 R N 1.274 121.676 120.500 -0.162 0.000 2.090 30 R HA -0.010 4.329 4.340 -0.001 0.000 0.228 30 R C 0.167 176.430 176.300 -0.061 0.000 1.110 30 R CA 1.458 57.429 56.100 -0.214 0.000 0.973 30 R CB 0.439 30.436 30.300 -0.505 0.000 0.869 30 R HN 0.832 nan 8.270 nan 0.000 0.440 31 S N -1.968 113.656 115.700 -0.126 0.000 2.636 31 S HA 0.443 4.912 4.470 -0.001 0.000 0.266 31 S C -1.268 172.984 174.600 -0.580 0.000 1.147 31 S CA -0.883 57.188 58.200 -0.216 0.000 0.815 31 S CB 1.876 64.899 63.200 -0.294 0.000 1.119 31 S HN -0.035 nan 8.310 nan 0.000 0.470 32 V N 0.472 119.948 119.914 -0.730 0.000 2.925 32 V HA 0.812 4.932 4.120 -0.001 0.000 0.311 32 V C -1.612 174.200 176.094 -0.469 0.000 1.104 32 V CA -0.296 61.602 62.300 -0.669 0.000 0.954 32 V CB 1.951 33.316 31.823 -0.762 0.000 1.022 32 V HN 1.138 nan 8.190 nan 0.000 0.427 33 Q N 3.986 123.544 119.800 -0.405 0.000 2.305 33 Q HA 0.476 4.815 4.340 -0.001 0.000 0.271 33 Q C -2.220 173.518 176.000 -0.437 0.000 1.046 33 Q CA -0.569 55.039 55.803 -0.324 0.000 0.798 33 Q CB 2.151 30.718 28.738 -0.285 0.000 1.286 33 Q HN 0.763 nan 8.270 nan 0.000 0.435 34 W N 3.633 124.784 121.300 -0.249 0.000 2.520 34 W HA 0.607 5.266 4.660 -0.001 0.000 0.323 34 W C -0.968 175.451 176.519 -0.167 0.000 1.062 34 W CA -0.272 57.057 57.345 -0.026 0.000 1.215 34 W CB 1.089 30.665 29.460 0.193 0.000 1.340 34 W HN 0.493 nan 8.180 nan 0.000 0.516 35 F N 1.583 121.823 119.950 0.483 0.000 2.620 35 F HA 0.627 5.154 4.527 -0.001 0.000 0.320 35 F C -0.037 175.923 175.800 0.267 0.000 1.069 35 F CA -1.538 56.661 58.000 0.332 0.000 0.953 35 F CB 1.919 41.103 39.000 0.307 0.000 1.322 35 F HN 0.079 nan 8.300 nan 0.000 0.479 36 R N 1.810 122.488 120.500 0.297 0.000 2.532 36 R HA 0.380 4.720 4.340 -0.001 0.000 0.297 36 R C -1.646 174.687 176.300 0.055 0.000 0.984 36 R CA -0.556 55.510 56.100 -0.057 0.000 0.884 36 R CB 2.072 32.159 30.300 -0.356 0.000 1.182 36 R HN 0.891 nan 8.270 nan 0.000 0.442 37 Q N 3.531 123.377 119.800 0.076 0.000 2.333 37 Q HA 0.354 4.693 4.340 -0.001 0.000 0.267 37 Q C -1.338 174.680 176.000 0.030 0.000 1.012 37 Q CA -0.784 55.076 55.803 0.096 0.000 0.824 37 Q CB 1.648 30.512 28.738 0.209 0.000 1.290 37 Q HN 0.555 nan 8.270 nan 0.000 0.449 38 N N 1.812 120.522 118.700 0.017 0.000 2.342 38 N HA 0.229 4.969 4.740 -0.001 0.000 0.293 38 N C -0.627 174.893 175.510 0.017 0.000 1.026 38 N CA 0.132 53.188 53.050 0.009 0.000 0.857 38 N CB 1.886 40.374 38.487 0.001 0.000 1.256 38 N HN 0.875 nan 8.380 nan 0.000 0.484 39 S N 1.629 117.341 115.700 0.020 0.000 3.583 39 S HA -0.239 4.230 4.470 -0.001 0.000 0.629 39 S C 0.020 174.632 174.600 0.020 0.000 2.549 39 S CA 0.599 58.809 58.200 0.017 0.000 3.665 39 S CB -0.220 62.986 63.200 0.010 0.000 0.265 39 S HN 0.687 nan 8.310 nan 0.000 1.206 40 R N 1.968 122.473 120.500 0.008 0.000 2.831 40 R HA 0.358 4.698 4.340 -0.001 0.000 0.337 40 R C 0.708 177.000 176.300 -0.013 0.000 1.200 40 R CA 0.597 56.696 56.100 -0.002 0.000 1.088 40 R CB -0.321 29.974 30.300 -0.009 0.000 1.397 40 R HN 0.549 nan 8.270 nan 0.000 0.581 41 G N -0.242 108.555 108.800 -0.005 0.000 2.509 41 G HA2 0.198 4.158 3.960 -0.001 0.000 0.269 41 G HA3 0.198 4.158 3.960 -0.001 0.000 0.269 41 G C -0.178 174.707 174.900 -0.024 0.000 1.416 41 G CA -0.319 44.775 45.100 -0.011 0.000 1.052 41 G HN 0.175 nan 8.290 nan 0.000 0.542 42 S N -0.995 114.694 115.700 -0.017 0.000 2.600 42 S HA 0.280 4.749 4.470 -0.001 0.000 0.265 42 S C 0.173 174.767 174.600 -0.011 0.000 1.325 42 S CA -0.341 57.843 58.200 -0.027 0.000 1.002 42 S CB 0.777 63.975 63.200 -0.004 0.000 0.921 42 S HN 0.336 nan 8.310 nan 0.000 0.554 43 L N 2.820 124.016 121.223 -0.045 0.000 2.302 43 L HA 0.301 4.640 4.340 -0.001 0.000 0.285 43 L C -0.499 176.495 176.870 0.207 0.000 1.090 43 L CA -0.488 54.351 54.840 -0.001 0.000 0.866 43 L CB -0.184 41.678 42.059 -0.329 0.000 1.244 43 L HN 0.430 nan 8.230 nan 0.000 0.435 44 I N 1.764 122.466 120.570 0.220 0.000 2.533 44 I HA -0.017 4.153 4.170 -0.001 0.000 0.284 44 I C 1.060 177.368 176.117 0.318 0.000 1.109 44 I CA 0.504 61.935 61.300 0.219 0.000 1.412 44 I CB 1.213 39.274 38.000 0.101 0.000 1.396 44 I HN 0.487 nan 8.210 nan 0.000 0.543 45 S N 6.076 121.939 115.700 0.272 0.000 2.516 45 S HA 0.258 4.727 4.470 -0.001 0.000 0.282 45 S C 1.128 175.700 174.600 -0.047 0.000 1.286 45 S CA -0.398 57.826 58.200 0.040 0.000 1.066 45 S CB 0.402 63.594 63.200 -0.013 0.000 0.884 45 S HN 0.500 nan 8.310 nan 0.000 0.491 46 L N 4.213 125.388 121.223 -0.081 0.000 2.286 46 L HA 0.422 4.762 4.340 -0.001 0.000 0.203 46 L C -0.428 176.105 176.870 -0.562 0.000 1.068 46 L CA 0.370 55.056 54.840 -0.256 0.000 0.811 46 L CB 0.071 42.106 42.059 -0.040 0.000 0.989 46 L HN 0.560 nan 8.230 nan 0.000 0.467 47 F N -2.243 117.741 119.950 0.057 0.000 2.641 47 F HA 0.363 4.890 4.527 -0.001 0.000 0.308 47 F C -0.987 174.850 175.800 0.061 0.000 1.105 47 F CA -0.899 57.147 58.000 0.076 0.000 0.964 47 F CB 1.723 40.785 39.000 0.103 0.000 1.294 47 F HN -0.284 nan 8.300 nan 0.000 0.442 48 Y N 3.198 123.608 120.300 0.183 0.000 2.338 48 Y HA 0.819 5.369 4.550 -0.000 0.000 0.333 48 Y C -2.154 173.806 175.900 0.101 0.000 0.968 48 Y CA -1.074 57.060 58.100 0.057 0.000 1.123 48 Y CB 1.179 39.642 38.460 0.006 0.000 1.165 48 Y HN 0.528 nan 8.280 nan 0.000 0.452 49 L N 5.590 126.457 121.223 -0.594 0.000 2.431 49 L HA 0.716 5.055 4.340 -0.001 0.000 0.266 49 L C 0.240 176.893 176.870 -0.361 0.000 0.978 49 L CA -0.103 54.537 54.840 -0.334 0.000 0.822 49 L CB 2.337 44.365 42.059 -0.052 0.000 1.310 49 L HN 0.809 nan 8.230 nan 0.000 0.409 50 A N 1.034 123.763 122.820 -0.150 0.000 2.324 50 A HA 0.676 4.996 4.320 -0.001 0.000 0.220 50 A C 0.519 178.111 177.584 0.014 0.000 1.209 50 A CA 0.539 52.569 52.037 -0.011 0.000 0.918 50 A CB 0.437 19.423 19.000 -0.023 0.000 0.959 50 A HN 0.564 nan 8.150 nan 0.000 0.507 51 S N -3.124 112.579 115.700 0.005 0.000 2.595 51 S HA 0.520 4.989 4.470 -0.001 0.000 0.270 51 S C 0.351 174.924 174.600 -0.045 0.000 1.145 51 S CA 0.549 58.691 58.200 -0.096 0.000 0.825 51 S CB 0.481 63.618 63.200 -0.105 0.000 1.107 51 S HN 2.149 nan 8.310 nan 0.000 0.461 52 G N 1.871 110.623 108.800 -0.081 0.000 2.566 52 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.280 52 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.280 52 G C -0.188 174.684 174.900 -0.046 0.000 1.225 52 G CA 0.361 45.426 45.100 -0.058 0.000 0.966 52 G HN 1.491 nan 8.290 nan 0.000 0.560 53 T N 1.151 115.673 114.554 -0.054 0.000 2.893 53 T HA 0.668 5.017 4.350 -0.001 0.000 0.293 53 T C -0.427 174.225 174.700 -0.081 0.000 1.027 53 T CA -0.568 61.480 62.100 -0.086 0.000 0.988 53 T CB 1.949 70.763 68.868 -0.091 0.000 1.043 53 T HN 0.659 nan 8.240 nan 0.000 0.461 54 K N 2.234 122.541 120.400 -0.155 0.000 2.468 54 K HA 0.483 4.803 4.320 -0.001 0.000 0.252 54 K C -0.981 175.534 176.600 -0.142 0.000 0.932 54 K CA -0.894 55.343 56.287 -0.083 0.000 0.794 54 K CB 2.356 34.868 32.500 0.020 0.000 1.241 54 K HN 0.798 nan 8.250 nan 0.000 0.428 55 E N 2.041 122.287 120.200 0.076 0.000 2.292 55 E HA 0.400 4.750 4.350 -0.001 0.000 0.272 55 E C -1.106 175.653 176.600 0.264 0.000 0.881 55 E CA -1.106 55.387 56.400 0.154 0.000 0.754 55 E CB 1.602 31.322 29.700 0.033 0.000 1.201 55 E HN 0.230 nan 8.360 nan 0.000 0.425 56 N N 2.095 121.004 118.700 0.349 0.000 2.531 56 N HA 0.352 5.091 4.740 -0.001 0.000 0.268 56 N C 0.295 175.876 175.510 0.118 0.000 1.023 56 N CA 0.603 53.754 53.050 0.168 0.000 0.896 56 N CB 1.590 40.099 38.487 0.037 0.000 1.233 56 N HN 0.993 nan 8.380 nan 0.000 0.512 57 G N 2.556 111.402 108.800 0.077 0.000 2.591 57 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.298 57 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.298 57 G C 0.711 175.649 174.900 0.064 0.000 1.195 57 G CA 0.083 45.217 45.100 0.057 0.000 0.989 57 G HN 0.629 nan 8.290 nan 0.000 0.551 58 R N -0.018 120.518 120.500 0.061 0.000 2.299 58 R HA 0.293 4.633 4.340 -0.001 0.000 0.197 58 R C 0.809 177.153 176.300 0.072 0.000 0.971 58 R CA 0.194 56.326 56.100 0.053 0.000 1.030 58 R CB -0.096 30.229 30.300 0.042 0.000 0.932 58 R HN 0.350 nan 8.270 nan 0.000 0.477 59 L N 1.220 122.522 121.223 0.132 0.000 2.309 59 L HA 0.404 4.744 4.340 -0.001 0.000 0.282 59 L C -0.252 176.748 176.870 0.217 0.000 1.036 59 L CA -0.597 54.363 54.840 0.200 0.000 0.806 59 L CB 1.554 43.812 42.059 0.332 0.000 1.220 59 L HN -0.098 nan 8.230 nan 0.000 0.429 60 K N 2.066 122.464 120.400 -0.004 0.000 2.513 60 K HA 0.521 4.840 4.320 -0.001 0.000 0.251 60 K C -1.078 175.256 176.600 -0.445 0.000 0.939 60 K CA -0.403 55.745 56.287 -0.231 0.000 0.793 60 K CB 2.038 34.452 32.500 -0.143 0.000 1.241 60 K HN 0.695 nan 8.250 nan 0.000 0.431 61 S N 1.851 117.082 115.700 -0.781 0.000 2.536 61 S HA 0.912 5.381 4.470 -0.001 0.000 0.298 61 S C -1.006 173.401 174.600 -0.322 0.000 1.083 61 S CA -0.834 56.993 58.200 -0.622 0.000 0.995 61 S CB 1.962 64.630 63.200 -0.886 0.000 1.058 61 S HN 0.690 nan 8.310 nan 0.000 0.488 62 A N 1.756 124.500 122.820 -0.125 0.000 2.498 62 A HA 0.844 5.163 4.320 -0.001 0.000 0.298 62 A C -1.436 176.191 177.584 0.072 0.000 1.075 62 A CA -0.809 51.201 52.037 -0.045 0.000 0.714 62 A CB 1.243 20.211 19.000 -0.053 0.000 1.299 62 A HN 1.264 nan 8.150 nan 0.000 0.407 63 F N 1.844 121.699 119.950 -0.158 0.000 3.034 63 F HA 0.267 4.794 4.527 -0.001 0.000 0.371 63 F C -0.470 175.219 175.800 -0.184 0.000 1.233 63 F CA -0.714 57.178 58.000 -0.179 0.000 1.134 63 F CB 0.862 39.797 39.000 -0.109 0.000 1.495 63 F HN 0.745 nan 8.300 nan 0.000 0.563 64 D N 3.243 123.463 120.400 -0.301 0.000 2.479 64 D HA -0.079 4.561 4.640 -0.001 0.000 0.257 64 D C 1.130 177.125 176.300 -0.508 0.000 1.230 64 D CA 0.745 54.551 54.000 -0.323 0.000 0.912 64 D CB 1.487 42.157 40.800 -0.218 0.000 1.130 64 D HN 0.431 nan 8.370 nan 0.000 0.515 65 S N 3.245 118.705 115.700 -0.400 0.000 2.474 65 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 65 S C 1.499 175.932 174.600 -0.279 0.000 0.997 65 S CA 0.994 58.955 58.200 -0.399 0.000 0.949 65 S CB 0.044 63.096 63.200 -0.247 0.000 0.766 65 S HN 0.463 nan 8.310 nan 0.000 0.517 66 K N 0.333 120.613 120.400 -0.199 0.000 2.056 66 K HA 0.088 4.407 4.320 -0.001 0.000 0.205 66 K C 2.262 178.804 176.600 -0.096 0.000 1.035 66 K CA 0.959 57.174 56.287 -0.119 0.000 0.955 66 K CB -0.174 32.282 32.500 -0.072 0.000 0.769 66 K HN 0.218 nan 8.250 nan 0.000 0.447 67 E N 0.874 121.033 120.200 -0.068 0.000 2.028 67 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 67 E C 0.254 176.858 176.600 0.006 0.000 0.984 67 E CA 0.608 57.011 56.400 0.005 0.000 0.800 67 E CB -0.026 29.730 29.700 0.093 0.000 0.758 67 E HN 0.189 nan 8.360 nan 0.000 0.448 68 R N -0.214 120.238 120.500 -0.079 0.000 3.531 68 R HA -0.165 4.174 4.340 -0.001 0.000 0.280 68 R C 0.551 177.092 176.300 0.402 0.000 1.130 68 R CA 0.366 56.460 56.100 -0.010 0.000 0.757 68 R CB -0.963 29.285 30.300 -0.086 0.000 1.218 68 R HN 0.022 nan 8.270 nan 0.000 0.454 69 R N -0.137 120.592 120.500 0.382 0.000 2.437 69 R HA 0.144 4.483 4.340 -0.001 0.000 0.257 69 R C 0.057 176.477 176.300 0.201 0.000 0.927 69 R CA 0.680 57.016 56.100 0.393 0.000 1.078 69 R CB 0.433 30.891 30.300 0.263 0.000 1.161 69 R HN 0.438 nan 8.270 nan 0.000 0.529 70 Y N -3.729 116.525 120.300 -0.076 0.000 2.741 70 Y HA 0.637 5.187 4.550 -0.001 0.000 0.339 70 Y C -1.198 174.652 175.900 -0.083 0.000 1.226 70 Y CA -1.569 56.245 58.100 -0.476 0.000 1.072 70 Y CB 0.811 39.126 38.460 -0.243 0.000 1.331 70 Y HN -0.181 nan 8.280 nan 0.000 0.453 71 S N 0.591 116.172 115.700 -0.198 0.000 2.546 71 S HA 0.834 5.304 4.470 -0.001 0.000 0.274 71 S C -1.307 173.463 174.600 0.283 0.000 1.121 71 S CA 0.034 58.252 58.200 0.030 0.000 0.887 71 S CB 1.479 64.740 63.200 0.101 0.000 1.094 71 S HN 1.401 nan 8.310 nan 0.000 0.474 72 T N 1.386 116.075 114.554 0.224 0.000 2.893 72 T HA 0.753 5.102 4.350 -0.001 0.000 0.291 72 T C -1.183 173.395 174.700 -0.203 0.000 1.028 72 T CA -0.782 61.383 62.100 0.108 0.000 0.995 72 T CB 1.445 70.391 68.868 0.129 0.000 1.051 72 T HN 0.583 nan 8.240 nan 0.000 0.470 73 L N 2.086 122.951 121.223 -0.596 0.000 2.372 73 L HA 0.611 4.950 4.340 -0.001 0.000 0.274 73 L C -1.430 175.102 176.870 -0.563 0.000 0.988 73 L CA -0.461 53.863 54.840 -0.860 0.000 0.833 73 L CB 1.126 42.180 42.059 -1.676 0.000 1.236 73 L HN 0.862 nan 8.230 nan 0.000 0.410 74 H N 4.994 123.854 119.070 -0.351 0.000 2.457 74 H HA 0.632 5.188 4.556 -0.001 0.000 0.335 74 H C -0.706 174.511 175.328 -0.186 0.000 1.115 74 H CA -0.130 55.782 56.048 -0.228 0.000 1.219 74 H CB 1.623 31.289 29.762 -0.161 0.000 1.471 74 H HN 0.542 nan 8.280 nan 0.000 0.491 75 I N 3.846 124.366 120.570 -0.083 0.000 2.382 75 I HA 0.348 4.517 4.170 -0.001 0.000 0.285 75 I C -0.102 176.005 176.117 -0.017 0.000 1.007 75 I CA -0.518 60.742 61.300 -0.066 0.000 1.142 75 I CB 0.962 38.875 38.000 -0.144 0.000 1.289 75 I HN 0.395 nan 8.210 nan 0.000 0.453 76 R N 3.428 123.934 120.500 0.009 0.000 2.486 76 R HA 0.261 4.600 4.340 -0.001 0.000 0.286 76 R C -0.229 176.078 176.300 0.011 0.000 0.999 76 R CA -0.828 55.279 56.100 0.012 0.000 0.993 76 R CB 0.726 31.033 30.300 0.012 0.000 1.084 76 R HN 0.591 nan 8.270 nan 0.000 0.487 77 D N 1.491 121.898 120.400 0.011 0.000 2.740 77 D HA -0.201 4.438 4.640 -0.001 0.000 0.231 77 D C -0.724 175.586 176.300 0.017 0.000 1.194 77 D CA 0.704 54.713 54.000 0.014 0.000 0.673 77 D CB -0.515 40.294 40.800 0.015 0.000 0.995 77 D HN 0.738 nan 8.370 nan 0.000 0.411 78 A N 1.857 124.684 122.820 0.012 0.000 2.591 78 A HA 0.182 4.501 4.320 -0.001 0.000 0.244 78 A C 0.698 178.297 177.584 0.025 0.000 1.031 78 A CA 0.447 52.492 52.037 0.013 0.000 0.767 78 A CB 0.324 19.325 19.000 0.001 0.000 0.942 78 A HN 0.368 nan 8.150 nan 0.000 0.514 79 Q N 1.601 121.419 119.800 0.031 0.000 2.297 79 Q HA 0.424 4.764 4.340 -0.001 0.000 0.268 79 Q C 1.252 177.274 176.000 0.037 0.000 1.045 79 Q CA -0.761 55.062 55.803 0.033 0.000 0.861 79 Q CB 1.392 30.150 28.738 0.034 0.000 1.344 79 Q HN 0.717 nan 8.270 nan 0.000 0.452 80 L N 0.841 122.084 121.223 0.033 0.000 2.081 80 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 80 L C 1.909 178.802 176.870 0.038 0.000 1.080 80 L CA 1.462 56.321 54.840 0.031 0.000 0.754 80 L CB -0.371 41.704 42.059 0.026 0.000 0.893 80 L HN 0.685 nan 8.230 nan 0.000 0.433 81 E N -0.560 119.664 120.200 0.040 0.000 2.516 81 E HA -0.174 4.176 4.350 -0.001 0.000 0.199 81 E C 0.518 177.158 176.600 0.066 0.000 1.069 81 E CA 0.730 57.157 56.400 0.044 0.000 0.876 81 E CB -0.259 29.462 29.700 0.036 0.000 0.843 81 E HN 0.504 nan 8.360 nan 0.000 0.530 82 D N 1.084 121.536 120.400 0.086 0.000 2.348 82 D HA 0.035 4.674 4.640 -0.001 0.000 0.211 82 D C 0.086 176.508 176.300 0.203 0.000 0.998 82 D CA 0.194 54.287 54.000 0.154 0.000 0.873 82 D CB 0.188 41.065 40.800 0.129 0.000 0.925 82 D HN -0.016 nan 8.370 nan 0.000 0.524 83 S N 0.194 115.968 115.700 0.122 0.000 2.558 83 S HA 0.456 4.925 4.470 -0.001 0.000 0.288 83 S C 0.770 175.435 174.600 0.108 0.000 1.318 83 S CA 0.317 58.587 58.200 0.118 0.000 1.056 83 S CB 1.200 64.436 63.200 0.061 0.000 0.853 83 S HN 0.428 nan 8.310 nan 0.000 0.505 84 G N 1.501 110.375 108.800 0.123 0.000 2.343 84 G HA2 0.337 4.297 3.960 -0.001 0.000 0.289 84 G HA3 0.337 4.297 3.960 -0.001 0.000 0.289 84 G C -1.414 173.504 174.900 0.030 0.000 1.295 84 G CA -0.919 44.192 45.100 0.019 0.000 0.869 84 G HN 0.598 nan 8.290 nan 0.000 0.522 85 T N 1.017 115.531 114.554 -0.066 0.000 2.758 85 T HA 0.579 4.929 4.350 -0.001 0.000 0.285 85 T C -1.168 173.410 174.700 -0.203 0.000 0.981 85 T CA 0.042 62.086 62.100 -0.093 0.000 0.965 85 T CB 0.745 69.556 68.868 -0.096 0.000 0.927 85 T HN 0.357 nan 8.240 nan 0.000 0.448 86 Y N 2.486 122.715 120.300 -0.118 0.000 2.328 86 Y HA 0.570 5.120 4.550 -0.001 0.000 0.337 86 Y C -0.234 175.651 175.900 -0.025 0.000 1.008 86 Y CA -1.234 56.917 58.100 0.085 0.000 1.129 86 Y CB 0.691 39.261 38.460 0.182 0.000 1.185 86 Y HN 0.552 nan 8.280 nan 0.000 0.476 87 F N 1.967 122.206 119.950 0.482 0.000 2.532 87 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 87 F C -0.212 175.786 175.800 0.329 0.000 1.089 87 F CA -0.974 57.261 58.000 0.392 0.000 0.926 87 F CB 1.448 40.671 39.000 0.371 0.000 1.168 87 F HN 0.443 nan 8.300 nan 0.000 0.459 88 c N 2.823 121.516 118.600 0.154 0.000 2.456 88 c HA 0.959 5.529 4.570 -0.001 0.000 0.325 88 c C -0.705 173.262 174.090 -0.204 0.000 1.217 88 c CA -0.240 55.810 56.329 -0.463 0.000 1.687 88 c CB -0.060 41.748 42.510 -1.171 0.000 2.270 88 c HN 0.980 nan 8.230 nan 0.000 0.499 89 A N 3.851 126.472 122.820 -0.331 0.000 2.422 89 A HA 0.908 5.227 4.320 -0.001 0.000 0.302 89 A C -0.624 176.695 177.584 -0.441 0.000 1.041 89 A CA -0.002 51.751 52.037 -0.475 0.000 0.708 89 A CB 1.272 19.750 19.000 -0.870 0.000 1.257 89 A HN 1.970 nan 8.150 nan 0.000 0.414 90 A N 1.684 124.234 122.820 -0.450 0.000 2.355 90 A HA 0.748 5.068 4.320 -0.001 0.000 0.324 90 A C -0.391 176.961 177.584 -0.387 0.000 1.117 90 A CA -0.525 51.165 52.037 -0.577 0.000 0.785 90 A CB 0.788 19.165 19.000 -1.038 0.000 1.254 90 A HN 0.782 nan 8.150 nan 0.000 0.453 91 E N 1.155 121.159 120.200 -0.328 0.000 2.174 91 E HA 0.475 4.824 4.350 -0.001 0.000 0.282 91 E C 0.087 176.584 176.600 -0.172 0.000 0.992 91 E CA -0.486 55.816 56.400 -0.163 0.000 0.803 91 E CB 1.681 31.330 29.700 -0.085 0.000 1.090 91 E HN 0.795 nan 8.360 nan 0.000 0.396 92 A N 2.442 125.229 122.820 -0.054 0.000 2.498 92 A HA 0.001 4.321 4.320 -0.001 0.000 0.239 92 A C 1.287 178.878 177.584 0.012 0.000 1.068 92 A CA 0.150 52.180 52.037 -0.011 0.000 0.766 92 A CB 0.818 19.860 19.000 0.070 0.000 1.003 92 A HN 0.665 nan 8.150 nan 0.000 0.497 93 S N 0.886 116.576 115.700 -0.016 0.000 2.428 93 S HA -0.034 4.436 4.470 -0.001 0.000 0.230 93 S C 1.293 176.033 174.600 0.232 0.000 1.014 93 S CA 1.245 59.420 58.200 -0.042 0.000 0.957 93 S CB -0.501 62.684 63.200 -0.025 0.000 0.784 93 S HN 1.177 nan 8.310 nan 0.000 0.499 94 S N -0.727 115.122 115.700 0.248 0.000 2.623 94 S HA 0.770 5.239 4.470 -0.001 0.000 0.287 94 S C 1.248 175.998 174.600 0.251 0.000 1.123 94 S CA -0.128 58.225 58.200 0.255 0.000 1.016 94 S CB -0.042 63.235 63.200 0.129 0.000 1.233 94 S HN 1.051 nan 8.310 nan 0.000 0.512 95 G N 1.302 110.164 108.800 0.102 0.000 2.594 95 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.297 95 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.297 95 G C 0.632 175.492 174.900 -0.066 0.000 1.273 95 G CA 0.943 46.061 45.100 0.030 0.000 0.974 95 G HN 2.038 nan 8.290 nan 0.000 0.552 96 S N -1.269 114.398 115.700 -0.056 0.000 2.622 96 S HA 0.287 4.757 4.470 -0.001 0.000 0.236 96 S C 0.431 175.032 174.600 0.001 0.000 0.956 96 S CA 0.743 58.850 58.200 -0.155 0.000 0.971 96 S CB -0.270 62.878 63.200 -0.086 0.000 0.782 96 S HN 1.528 nan 8.310 nan 0.000 0.468 97 W N 2.384 123.681 121.300 -0.005 0.000 5.963 97 W HA -0.218 4.441 4.660 -0.001 0.000 0.400 97 W C 0.255 176.764 176.519 -0.016 0.000 1.530 97 W CA 0.445 57.783 57.345 -0.011 0.000 1.004 97 W CB -2.924 26.537 29.460 0.002 0.000 2.706 97 W HN 0.822 nan 8.180 nan 0.000 1.495 98 Q N -0.500 119.402 119.800 0.169 0.000 2.421 98 Q HA 0.444 4.784 4.340 -0.001 0.000 0.255 98 Q C 0.278 176.306 176.000 0.048 0.000 1.013 98 Q CA -0.399 55.462 55.803 0.095 0.000 0.895 98 Q CB 1.131 29.909 28.738 0.067 0.000 1.271 98 Q HN 0.398 nan 8.270 nan 0.000 0.460 99 L N 3.325 124.566 121.223 0.031 0.000 2.319 99 L HA 0.363 4.702 4.340 -0.001 0.000 0.280 99 L C -0.397 176.435 176.870 -0.064 0.000 1.099 99 L CA -0.420 54.376 54.840 -0.073 0.000 0.828 99 L CB 0.596 42.600 42.059 -0.090 0.000 1.150 99 L HN 0.670 nan 8.230 nan 0.000 0.442 100 I N 3.738 124.213 120.570 -0.157 0.000 2.389 100 I HA 0.291 4.461 4.170 -0.001 0.000 0.288 100 I C -0.574 175.466 176.117 -0.129 0.000 0.999 100 I CA -0.379 60.893 61.300 -0.046 0.000 1.129 100 I CB 1.420 39.399 38.000 -0.035 0.000 1.288 100 I HN 0.295 nan 8.210 nan 0.000 0.444 101 F N 3.445 123.396 119.950 0.002 0.000 2.385 101 F HA 0.561 5.088 4.527 -0.001 0.000 0.336 101 F C 1.189 177.036 175.800 0.080 0.000 1.100 101 F CA -0.228 57.790 58.000 0.030 0.000 1.116 101 F CB 1.289 40.272 39.000 -0.028 0.000 1.166 101 F HN 0.415 nan 8.300 nan 0.000 0.511 102 G N 0.145 109.119 108.800 0.290 0.000 2.580 102 G HA2 0.317 4.276 3.960 -0.001 0.000 0.278 102 G HA3 0.317 4.276 3.960 -0.001 0.000 0.278 102 G C 0.630 175.725 174.900 0.325 0.000 1.212 102 G CA -0.169 45.071 45.100 0.233 0.000 0.939 102 G HN 0.722 nan 8.290 nan 0.000 0.513 103 S N -1.059 114.774 115.700 0.221 0.000 2.515 103 S HA 0.355 4.825 4.470 -0.001 0.000 0.231 103 S C 1.290 176.004 174.600 0.191 0.000 0.987 103 S CA 0.622 58.949 58.200 0.213 0.000 0.936 103 S CB -0.584 62.689 63.200 0.122 0.000 0.766 103 S HN 2.368 nan 8.310 nan 0.000 0.528 104 G N -0.497 108.342 108.800 0.066 0.000 2.675 104 G HA2 0.078 4.038 3.960 -0.001 0.000 0.686 104 G HA3 0.078 4.038 3.960 -0.001 0.000 0.686 104 G C -0.721 174.068 174.900 -0.185 0.000 1.215 104 G CA -0.571 44.290 45.100 -0.398 0.000 0.777 104 G HN 0.455 nan 8.290 nan 0.000 0.638 105 T N 1.448 115.900 114.554 -0.171 0.000 2.881 105 T HA 0.522 4.872 4.350 -0.001 0.000 0.291 105 T C -0.100 174.604 174.700 0.006 0.000 0.990 105 T CA -0.381 61.706 62.100 -0.022 0.000 0.976 105 T CB 1.696 70.600 68.868 0.061 0.000 0.970 105 T HN 0.757 nan 8.240 nan 0.000 0.438 106 Q N 3.068 122.866 119.800 -0.002 0.000 2.314 106 Q HA 0.531 4.871 4.340 -0.001 0.000 0.257 106 Q C -1.159 174.872 176.000 0.052 0.000 0.975 106 Q CA -0.605 55.214 55.803 0.027 0.000 0.933 106 Q CB 0.508 29.249 28.738 0.006 0.000 1.195 106 Q HN 0.559 nan 8.270 nan 0.000 0.426 107 L N 3.854 125.147 121.223 0.117 0.000 2.296 107 L HA 0.619 4.958 4.340 -0.001 0.000 0.286 107 L C -1.013 175.897 176.870 0.067 0.000 1.023 107 L CA 0.251 55.140 54.840 0.081 0.000 0.812 107 L CB 1.943 44.068 42.059 0.110 0.000 1.223 107 L HN 0.593 nan 8.230 nan 0.000 0.421 108 T N 4.866 119.429 114.554 0.015 0.000 2.815 108 T HA 0.513 4.863 4.350 -0.001 0.000 0.289 108 T C -0.665 174.018 174.700 -0.027 0.000 1.000 108 T CA -0.362 61.738 62.100 -0.000 0.000 0.958 108 T CB 1.227 70.084 68.868 -0.018 0.000 0.944 108 T HN 0.333 nan 8.240 nan 0.000 0.442 109 V N 5.538 125.444 119.914 -0.013 0.000 2.370 109 V HA 0.450 4.570 4.120 -0.001 0.000 0.279 109 V C 0.101 176.170 176.094 -0.042 0.000 1.029 109 V CA -0.665 61.617 62.300 -0.029 0.000 0.870 109 V CB 1.103 32.929 31.823 0.005 0.000 0.984 109 V HN 0.854 nan 8.190 nan 0.000 0.451 110 M N 7.700 127.242 119.600 -0.096 0.000 2.423 110 M HA 0.456 4.935 4.480 -0.001 0.000 0.335 110 M C -2.421 173.889 176.300 0.018 0.000 1.177 110 M CA -1.820 53.431 55.300 -0.082 0.000 1.038 110 M CB 1.886 34.351 32.600 -0.225 0.000 1.641 110 M HN 0.348 nan 8.290 nan 0.000 0.455 111 P HA 0.068 nan 4.420 nan 0.000 0.269 111 P C -0.580 176.803 177.300 0.138 0.000 1.215 111 P CA -0.285 62.861 63.100 0.076 0.000 0.780 111 P CB 0.436 32.166 31.700 0.050 0.000 0.898 112 V N 2.995 122.969 119.914 0.100 0.000 2.509 112 V HA -0.010 4.110 4.120 -0.001 0.000 0.297 112 V C 1.554 177.676 176.094 0.047 0.000 1.014 112 V CA 1.051 63.395 62.300 0.072 0.000 1.127 112 V CB -1.002 30.839 31.823 0.029 0.000 0.925 112 V HN 1.103 nan 8.190 nan 0.000 0.480 113 T N 0.000 114.562 114.554 0.014 0.000 3.816 113 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 113 T CA 0.000 62.100 62.100 0.001 0.000 1.349 113 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658