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 1igm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS NYLAWYQQKP GKAPELRIYD DATA SEQUENCE ASNLETGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcQQ YQNLPLTFGP DATA SEQUENCE GTKVDIKRTV AAPSV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 0.953 121.527 120.570 0.007 0.000 2.365 2 I HA 0.329 4.499 4.170 -0.001 0.000 0.291 2 I C 0.221 176.345 176.117 0.012 0.000 1.004 2 I CA -0.251 61.052 61.300 0.006 0.000 1.311 2 I CB 0.468 38.464 38.000 -0.007 0.000 1.401 2 I HN 0.227 nan 8.210 nan 0.000 0.491 3 Q N 5.456 125.268 119.800 0.019 0.000 2.274 3 Q HA 0.477 4.817 4.340 -0.001 0.000 0.256 3 Q C -0.651 175.364 176.000 0.026 0.000 0.927 3 Q CA -0.111 55.708 55.803 0.026 0.000 0.939 3 Q CB 1.387 30.142 28.738 0.029 0.000 1.201 3 Q HN 0.378 nan 8.270 nan 0.000 0.426 4 M N 2.265 121.881 119.600 0.027 0.000 2.227 4 M HA 0.387 4.866 4.480 -0.001 0.000 0.335 4 M C -0.445 175.880 176.300 0.042 0.000 1.053 4 M CA -0.626 54.687 55.300 0.021 0.000 0.973 4 M CB 1.091 33.682 32.600 -0.014 0.000 1.623 4 M HN 0.645 nan 8.290 nan 0.000 0.434 5 T N 0.770 115.354 114.554 0.051 0.000 2.823 5 T HA 0.635 4.984 4.350 -0.001 0.000 0.279 5 T C -0.359 174.384 174.700 0.071 0.000 0.998 5 T CA -0.840 61.296 62.100 0.060 0.000 0.994 5 T CB 1.788 70.693 68.868 0.060 0.000 0.960 5 T HN 0.635 nan 8.240 nan 0.000 0.448 6 Q N 2.250 122.093 119.800 0.072 0.000 2.401 6 Q HA 0.420 4.759 4.340 -0.001 0.000 0.260 6 Q C -0.843 175.210 176.000 0.089 0.000 1.034 6 Q CA -0.627 55.228 55.803 0.088 0.000 0.737 6 Q CB 1.774 30.555 28.738 0.072 0.000 1.227 6 Q HN 0.766 nan 8.270 nan 0.000 0.488 7 S N 4.264 120.029 115.700 0.107 0.000 2.457 7 S HA 0.527 4.997 4.470 -0.001 0.000 0.289 7 S C -2.127 172.535 174.600 0.103 0.000 1.163 7 S CA -1.082 57.173 58.200 0.092 0.000 1.078 7 S CB 0.886 64.137 63.200 0.085 0.000 0.987 7 S HN 0.428 nan 8.310 nan 0.000 0.482 8 P HA 0.410 nan 4.420 nan 0.000 0.289 8 P C 0.660 177.994 177.300 0.057 0.000 1.300 8 P CA -0.688 62.448 63.100 0.060 0.000 0.828 8 P CB 1.204 32.932 31.700 0.046 0.000 1.235 9 S N -0.600 115.126 115.700 0.044 0.000 2.343 9 S HA -0.009 4.461 4.470 -0.001 0.000 0.219 9 S C 0.890 175.509 174.600 0.033 0.000 1.033 9 S CA 1.368 59.589 58.200 0.035 0.000 1.014 9 S CB -0.460 62.758 63.200 0.031 0.000 0.915 9 S HN 0.700 nan 8.310 nan 0.000 0.435 10 S N 0.328 116.048 115.700 0.034 0.000 2.599 10 S HA 0.775 5.245 4.470 -0.001 0.000 0.287 10 S C -1.018 173.604 174.600 0.037 0.000 1.105 10 S CA -1.024 57.198 58.200 0.036 0.000 0.899 10 S CB 2.091 65.309 63.200 0.030 0.000 1.100 10 S HN 0.440 nan 8.310 nan 0.000 0.482 11 L N -1.986 119.261 121.223 0.040 0.000 2.600 11 L HA 0.971 5.311 4.340 -0.001 0.000 0.257 11 L C -1.207 175.683 176.870 0.033 0.000 1.048 11 L CA -0.638 54.222 54.840 0.032 0.000 0.869 11 L CB 1.632 43.709 42.059 0.029 0.000 1.482 11 L HN 0.587 nan 8.230 nan 0.000 0.408 12 S N 0.428 116.143 115.700 0.024 0.000 2.647 12 S HA 0.941 5.410 4.470 -0.001 0.000 0.300 12 S C -0.146 174.462 174.600 0.014 0.000 1.129 12 S CA -0.018 58.196 58.200 0.023 0.000 1.029 12 S CB 1.374 64.586 63.200 0.019 0.000 1.007 12 S HN 1.119 nan 8.310 nan 0.000 0.484 13 A N 2.692 125.520 122.820 0.013 0.000 3.540 13 A HA 0.988 5.307 4.320 -0.001 0.000 0.180 13 A C -0.388 177.198 177.584 0.003 0.000 1.231 13 A CA -0.712 51.327 52.037 0.002 0.000 0.873 13 A CB 0.711 19.707 19.000 -0.008 0.000 1.548 13 A HN 0.671 nan 8.150 nan 0.000 0.570 14 S N -1.230 114.467 115.700 -0.005 0.000 2.541 14 S HA 0.480 4.949 4.470 -0.001 0.000 0.271 14 S C -0.850 173.744 174.600 -0.011 0.000 1.133 14 S CA -0.621 57.577 58.200 -0.004 0.000 0.876 14 S CB 1.503 64.699 63.200 -0.007 0.000 1.105 14 S HN 0.826 nan 8.310 nan 0.000 0.470 15 V N 2.391 122.302 119.914 -0.006 0.000 2.726 15 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 15 V C 1.626 177.706 176.094 -0.023 0.000 1.115 15 V CA 1.766 64.059 62.300 -0.011 0.000 1.264 15 V CB -0.498 31.323 31.823 -0.004 0.000 0.867 15 V HN 1.459 nan 8.190 nan 0.000 0.498 16 G N 3.335 112.114 108.800 -0.036 0.000 2.308 16 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.221 16 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.221 16 G C -0.007 174.859 174.900 -0.058 0.000 1.032 16 G CA 0.056 45.129 45.100 -0.045 0.000 0.623 16 G HN 0.696 nan 8.290 nan 0.000 0.506 17 D N 0.729 121.097 120.400 -0.053 0.000 2.390 17 D HA 0.395 5.034 4.640 -0.001 0.000 0.236 17 D C 0.955 177.203 176.300 -0.087 0.000 1.189 17 D CA 0.228 54.193 54.000 -0.058 0.000 0.887 17 D CB 0.537 41.310 40.800 -0.045 0.000 1.198 17 D HN 0.661 nan 8.370 nan 0.000 0.444 18 R N 0.707 121.154 120.500 -0.087 0.000 2.229 18 R HA 0.506 4.845 4.340 -0.001 0.000 0.328 18 R C -1.538 174.702 176.300 -0.100 0.000 1.009 18 R CA -0.559 55.473 56.100 -0.112 0.000 0.864 18 R CB 0.703 30.939 30.300 -0.106 0.000 1.085 18 R HN 0.173 nan 8.270 nan 0.000 0.453 19 V N 3.920 123.760 119.914 -0.123 0.000 2.656 19 V HA 0.484 4.604 4.120 -0.001 0.000 0.307 19 V C -0.846 175.184 176.094 -0.107 0.000 1.051 19 V CA -0.426 61.816 62.300 -0.096 0.000 0.893 19 V CB 2.667 34.442 31.823 -0.081 0.000 0.999 19 V HN 0.964 nan 8.190 nan 0.000 0.426 20 T N 6.444 120.960 114.554 -0.063 0.000 2.879 20 T HA 0.652 5.002 4.350 -0.001 0.000 0.290 20 T C -0.643 174.064 174.700 0.012 0.000 0.993 20 T CA -0.218 61.853 62.100 -0.048 0.000 0.975 20 T CB 1.203 70.043 68.868 -0.046 0.000 0.981 20 T HN 0.389 nan 8.240 nan 0.000 0.439 21 I N 2.163 122.762 120.570 0.047 0.000 2.530 21 I HA 0.457 4.626 4.170 -0.001 0.000 0.297 21 I C 0.023 176.287 176.117 0.245 0.000 1.011 21 I CA -0.862 60.526 61.300 0.146 0.000 1.107 21 I CB 2.164 40.274 38.000 0.183 0.000 1.285 21 I HN 0.486 nan 8.210 nan 0.000 0.436 22 T N 3.895 118.606 114.554 0.262 0.000 2.779 22 T HA 0.301 4.650 4.350 -0.001 0.000 0.280 22 T C -0.791 174.104 174.700 0.325 0.000 0.987 22 T CA -0.413 61.850 62.100 0.273 0.000 0.966 22 T CB 1.119 70.080 68.868 0.154 0.000 0.933 22 T HN 0.692 nan 8.240 nan 0.000 0.442 23 c N 5.333 124.172 118.600 0.399 0.000 2.340 23 c HA 0.634 5.203 4.570 -0.001 0.000 0.323 23 c C -0.756 173.511 174.090 0.295 0.000 1.260 23 c CA -0.464 56.010 56.329 0.242 0.000 1.464 23 c CB 0.514 43.014 42.510 -0.017 0.000 2.156 23 c HN 0.761 nan 8.230 nan 0.000 0.476 24 Q N 3.112 123.027 119.800 0.193 0.000 2.337 24 Q HA 0.714 5.053 4.340 -0.001 0.000 0.266 24 Q C -0.262 175.832 176.000 0.156 0.000 1.023 24 Q CA -0.043 55.872 55.803 0.187 0.000 0.829 24 Q CB 2.190 30.994 28.738 0.110 0.000 1.306 24 Q HN 1.004 nan 8.270 nan 0.000 0.449 25 A N 1.448 124.382 122.820 0.190 0.000 2.269 25 A HA 0.597 4.917 4.320 -0.001 0.000 0.327 25 A C 0.878 178.512 177.584 0.083 0.000 1.112 25 A CA 0.225 52.341 52.037 0.132 0.000 0.865 25 A CB 0.756 19.875 19.000 0.200 0.000 1.227 25 A HN 0.864 nan 8.150 nan 0.000 0.498 26 S N -0.074 115.660 115.700 0.058 0.000 2.357 26 S HA 0.075 4.545 4.470 -0.001 0.000 0.209 26 S C 1.018 175.643 174.600 0.041 0.000 1.023 26 S CA 0.594 58.819 58.200 0.042 0.000 0.933 26 S CB -0.790 62.429 63.200 0.032 0.000 0.897 26 S HN 0.709 nan 8.310 nan 0.000 0.529 27 Q N 2.150 121.973 119.800 0.040 0.000 2.614 27 Q HA 0.232 4.572 4.340 -0.001 0.000 0.244 27 Q C -0.579 175.455 176.000 0.057 0.000 1.097 27 Q CA 0.345 56.173 55.803 0.041 0.000 0.986 27 Q CB 0.208 28.968 28.738 0.037 0.000 1.308 27 Q HN 0.448 nan 8.270 nan 0.000 0.546 28 D N 1.077 121.509 120.400 0.053 0.000 2.317 28 D HA 0.070 4.709 4.640 -0.001 0.000 0.252 28 D C -0.215 176.139 176.300 0.090 0.000 1.174 28 D CA 0.223 54.261 54.000 0.064 0.000 0.866 28 D CB 0.543 41.368 40.800 0.042 0.000 1.127 28 D HN 0.560 nan 8.370 nan 0.000 0.467 29 I N 2.557 123.202 120.570 0.126 0.000 3.941 29 I HA -0.068 4.101 4.170 -0.001 0.000 0.335 29 I C 1.098 177.300 176.117 0.142 0.000 1.402 29 I CA -0.062 61.319 61.300 0.137 0.000 1.112 29 I CB -0.075 37.983 38.000 0.097 0.000 1.043 29 I HN 0.426 nan 8.210 nan 0.000 0.395 30 S N 2.184 117.932 115.700 0.078 0.000 4.137 30 S HA -0.331 4.138 4.470 -0.001 0.000 0.541 30 S C 0.696 175.210 174.600 -0.144 0.000 1.855 30 S CA 2.183 60.324 58.200 -0.099 0.000 4.197 30 S CB -0.674 62.398 63.200 -0.214 0.000 0.627 30 S HN 0.744 nan 8.310 nan 0.000 0.490 31 N N 0.353 118.738 118.700 -0.525 0.000 2.588 31 N HA 0.252 4.992 4.740 -0.001 0.000 0.298 31 N C -1.528 173.694 175.510 -0.480 0.000 1.718 31 N CA -0.259 52.638 53.050 -0.256 0.000 0.888 31 N CB -0.381 38.021 38.487 -0.141 0.000 1.389 31 N HN 0.475 nan 8.380 nan 0.000 0.491 32 Y N 0.928 121.044 120.300 -0.307 0.000 2.821 32 Y HA 0.534 5.084 4.550 -0.001 0.000 0.331 32 Y C -0.283 174.795 175.900 -1.371 0.000 1.251 32 Y CA -0.980 56.622 58.100 -0.831 0.000 1.494 32 Y CB 0.203 38.318 38.460 -0.576 0.000 1.493 32 Y HN 0.232 nan 8.280 nan 0.000 0.496 33 L N 1.347 122.055 121.223 -0.857 0.000 2.445 33 L HA 0.953 5.292 4.340 -0.001 0.000 0.262 33 L C -1.167 175.627 176.870 -0.126 0.000 0.974 33 L CA -0.726 53.744 54.840 -0.615 0.000 0.822 33 L CB 1.995 43.557 42.059 -0.829 0.000 1.339 33 L HN 0.282 nan 8.230 nan 0.000 0.409 34 A N 2.758 125.485 122.820 -0.156 0.000 2.393 34 A HA 0.767 5.087 4.320 -0.001 0.000 0.306 34 A C -2.087 175.174 177.584 -0.538 0.000 1.050 34 A CA -0.398 51.547 52.037 -0.154 0.000 0.724 34 A CB 0.728 19.672 19.000 -0.094 0.000 1.248 34 A HN 0.636 nan 8.150 nan 0.000 0.424 35 W N 0.519 121.605 121.300 -0.357 0.000 2.512 35 W HA 0.698 5.357 4.660 -0.001 0.000 0.335 35 W C -0.963 175.220 176.519 -0.560 0.000 1.088 35 W CA 0.218 57.368 57.345 -0.324 0.000 1.236 35 W CB 1.187 30.553 29.460 -0.157 0.000 1.307 35 W HN 0.580 nan 8.180 nan 0.000 0.567 36 Y N 0.674 121.150 120.300 0.294 0.000 2.477 36 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 36 Y C -0.109 175.805 175.900 0.023 0.000 0.981 36 Y CA -1.592 56.617 58.100 0.180 0.000 1.033 36 Y CB 1.895 40.469 38.460 0.190 0.000 1.245 36 Y HN 0.322 nan 8.280 nan 0.000 0.455 37 Q N 2.285 122.115 119.800 0.050 0.000 2.274 37 Q HA 0.466 4.805 4.340 -0.001 0.000 0.260 37 Q C -1.357 174.547 176.000 -0.160 0.000 0.974 37 Q CA -0.805 54.769 55.803 -0.382 0.000 0.876 37 Q CB 1.694 30.294 28.738 -0.229 0.000 1.297 37 Q HN 0.789 nan 8.270 nan 0.000 0.446 38 Q N 3.155 122.825 119.800 -0.217 0.000 2.483 38 Q HA 0.274 4.614 4.340 -0.001 0.000 0.245 38 Q C -1.592 174.379 176.000 -0.049 0.000 0.902 38 Q CA -0.521 55.255 55.803 -0.045 0.000 0.767 38 Q CB 1.128 29.918 28.738 0.086 0.000 1.341 38 Q HN 0.503 nan 8.270 nan 0.000 0.453 39 K N 3.765 124.148 120.400 -0.028 0.000 2.237 39 K HA 0.328 4.648 4.320 -0.001 0.000 0.270 39 K C -2.331 174.272 176.600 0.005 0.000 1.015 39 K CA -1.445 54.843 56.287 0.001 0.000 0.949 39 K CB 0.303 32.813 32.500 0.017 0.000 0.976 39 K HN 0.372 nan 8.250 nan 0.000 0.472 40 P HA -0.011 nan 4.420 nan 0.000 0.267 40 P C 0.272 177.574 177.300 0.004 0.000 1.205 40 P CA 0.362 63.469 63.100 0.011 0.000 0.765 40 P CB 0.623 32.333 31.700 0.016 0.000 0.828 41 G N 1.623 110.422 108.800 -0.003 0.000 2.221 41 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.265 41 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.265 41 G C -0.079 174.812 174.900 -0.015 0.000 1.041 41 G CA 0.215 45.309 45.100 -0.010 0.000 0.807 41 G HN 0.640 nan 8.290 nan 0.000 0.502 42 K N -0.578 119.811 120.400 -0.018 0.000 2.435 42 K HA 0.786 5.105 4.320 -0.001 0.000 0.251 42 K C 0.619 177.192 176.600 -0.043 0.000 0.954 42 K CA -0.083 56.189 56.287 -0.025 0.000 0.820 42 K CB 1.720 34.212 32.500 -0.014 0.000 1.292 42 K HN 0.713 nan 8.250 nan 0.000 0.436 43 A N 2.666 125.454 122.820 -0.053 0.000 2.492 43 A HA 0.277 4.596 4.320 -0.001 0.000 0.236 43 A C -2.255 175.281 177.584 -0.080 0.000 1.078 43 A CA -0.622 51.364 52.037 -0.084 0.000 0.773 43 A CB -0.527 18.426 19.000 -0.077 0.000 1.023 43 A HN 0.411 nan 8.150 nan 0.000 0.504 44 P HA 0.255 nan 4.420 nan 0.000 0.269 44 P C -0.600 176.686 177.300 -0.023 0.000 1.209 44 P CA 0.143 63.179 63.100 -0.106 0.000 0.776 44 P CB 0.550 32.059 31.700 -0.318 0.000 0.876 45 E N 1.557 121.810 120.200 0.087 0.000 2.191 45 E HA 0.305 4.654 4.350 -0.001 0.000 0.263 45 E C -0.704 176.065 176.600 0.282 0.000 0.881 45 E CA -0.850 55.629 56.400 0.131 0.000 0.757 45 E CB 0.874 30.607 29.700 0.055 0.000 1.147 45 E HN 0.369 nan 8.360 nan 0.000 0.414 46 L N 4.474 125.897 121.223 0.334 0.000 2.559 46 L HA 0.022 4.361 4.340 -0.001 0.000 0.274 46 L C 0.718 177.686 176.870 0.164 0.000 1.205 46 L CA 0.269 55.296 54.840 0.311 0.000 0.907 46 L CB 0.280 42.497 42.059 0.263 0.000 1.153 46 L HN 0.630 nan 8.230 nan 0.000 0.490 47 R N 3.972 124.558 120.500 0.143 0.000 2.049 47 R HA 0.445 4.785 4.340 -0.001 0.000 0.202 47 R C -0.343 176.097 176.300 0.233 0.000 1.306 47 R CA 0.684 56.879 56.100 0.158 0.000 1.107 47 R CB 0.095 30.534 30.300 0.231 0.000 0.996 47 R HN 0.576 nan 8.270 nan 0.000 0.469 48 I N 1.322 122.078 120.570 0.309 0.000 2.509 48 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 48 I C -1.179 175.119 176.117 0.302 0.000 1.020 48 I CA -1.264 60.215 61.300 0.299 0.000 1.088 48 I CB 1.923 40.137 38.000 0.356 0.000 1.267 48 I HN 0.142 nan 8.210 nan 0.000 0.430 49 Y N 2.730 123.126 120.300 0.161 0.000 2.536 49 Y HA 0.563 5.113 4.550 -0.001 0.000 0.347 49 Y C -0.128 175.888 175.900 0.193 0.000 1.000 49 Y CA -1.681 56.524 58.100 0.175 0.000 1.051 49 Y CB 1.134 39.668 38.460 0.122 0.000 1.259 49 Y HN 0.621 nan 8.280 nan 0.000 0.468 50 D N 1.860 122.380 120.400 0.199 0.000 2.907 50 D HA -0.244 4.395 4.640 -0.001 0.000 0.226 50 D C 1.098 177.396 176.300 -0.004 0.000 1.141 50 D CA 1.491 55.547 54.000 0.093 0.000 0.779 50 D CB -1.238 39.586 40.800 0.041 0.000 1.095 50 D HN 1.521 nan 8.370 nan 0.000 0.430 51 A N -1.895 120.955 122.820 0.050 0.000 3.275 51 A HA -0.407 3.913 4.320 -0.001 0.000 0.241 51 A C 1.974 179.637 177.584 0.132 0.000 0.607 51 A CA 2.647 54.770 52.037 0.142 0.000 1.181 51 A CB -1.581 17.527 19.000 0.181 0.000 1.304 51 A HN 0.621 nan 8.150 nan 0.000 0.682 52 S N -0.407 115.295 115.700 0.002 0.000 2.670 52 S HA 0.163 4.633 4.470 -0.001 0.000 0.241 52 S C 0.302 174.836 174.600 -0.109 0.000 1.077 52 S CA 0.201 58.381 58.200 -0.033 0.000 0.899 52 S CB 0.079 63.260 63.200 -0.031 0.000 0.835 52 S HN 0.758 nan 8.310 nan 0.000 0.481 53 N N 2.224 120.756 118.700 -0.280 0.000 2.513 53 N HA 0.334 5.073 4.740 -0.001 0.000 0.268 53 N C -1.013 174.348 175.510 -0.249 0.000 1.180 53 N CA -0.053 52.759 53.050 -0.397 0.000 0.948 53 N CB 0.240 38.242 38.487 -0.810 0.000 1.083 53 N HN 0.080 nan 8.380 nan 0.000 0.455 54 L N 1.746 122.950 121.223 -0.031 0.000 2.290 54 L HA 0.166 4.505 4.340 -0.001 0.000 0.284 54 L C 0.976 177.989 176.870 0.237 0.000 1.078 54 L CA -0.258 54.645 54.840 0.105 0.000 0.815 54 L CB 0.435 42.545 42.059 0.086 0.000 1.162 54 L HN 0.413 nan 8.230 nan 0.000 0.435 55 E N 1.338 121.715 120.200 0.296 0.000 2.425 55 E HA 0.055 4.404 4.350 -0.001 0.000 0.258 55 E C -0.367 176.328 176.600 0.160 0.000 1.151 55 E CA -0.090 56.473 56.400 0.272 0.000 0.958 55 E CB 0.665 30.474 29.700 0.182 0.000 0.968 55 E HN 0.623 nan 8.360 nan 0.000 0.451 56 T N -0.228 114.396 114.554 0.116 0.000 2.940 56 T HA 0.362 4.712 4.350 -0.001 0.000 0.309 56 T C 1.174 175.915 174.700 0.069 0.000 1.056 56 T CA 0.045 62.196 62.100 0.084 0.000 1.137 56 T CB 0.622 69.525 68.868 0.060 0.000 0.976 56 T HN 0.624 nan 8.240 nan 0.000 0.547 57 G N 1.312 110.151 108.800 0.066 0.000 2.189 57 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.267 57 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.267 57 G C 0.231 175.170 174.900 0.066 0.000 0.975 57 G CA 0.086 45.222 45.100 0.060 0.000 0.644 57 G HN 0.899 nan 8.290 nan 0.000 0.537 58 V N 1.588 121.545 119.914 0.071 0.000 2.963 58 V HA 0.414 4.533 4.120 -0.001 0.000 0.306 58 V C -1.207 174.969 176.094 0.136 0.000 1.077 58 V CA -0.629 61.713 62.300 0.070 0.000 1.124 58 V CB 1.170 33.015 31.823 0.037 0.000 0.987 58 V HN 0.228 nan 8.190 nan 0.000 0.487 59 P HA 0.287 nan 4.420 nan 0.000 0.290 59 P C -0.896 176.551 177.300 0.246 0.000 1.276 59 P CA -0.516 62.729 63.100 0.241 0.000 0.808 59 P CB 0.770 32.635 31.700 0.275 0.000 0.966 60 S N 2.591 118.356 115.700 0.108 0.000 3.072 60 S HA 0.341 4.811 4.470 -0.001 0.000 0.306 60 S C 0.642 175.223 174.600 -0.031 0.000 1.207 60 S CA -0.332 57.894 58.200 0.043 0.000 1.008 60 S CB -0.057 63.153 63.200 0.017 0.000 1.390 60 S HN 0.670 nan 8.310 nan 0.000 0.523 61 R N 1.126 121.577 120.500 -0.082 0.000 2.303 61 R HA 0.192 4.531 4.340 -0.001 0.000 0.058 61 R C -1.125 174.875 176.300 -0.499 0.000 0.827 61 R CA -0.133 55.800 56.100 -0.279 0.000 2.966 61 R CB -0.059 30.045 30.300 -0.326 0.000 1.253 61 R HN 0.502 nan 8.270 nan 0.000 0.527 62 F N 2.496 122.325 119.950 -0.203 0.000 2.412 62 F HA 0.466 4.992 4.527 -0.001 0.000 0.348 62 F C 0.557 176.087 175.800 -0.451 0.000 1.102 62 F CA 0.213 57.968 58.000 -0.409 0.000 1.196 62 F CB 1.755 40.677 39.000 -0.131 0.000 1.144 62 F HN 0.083 nan 8.300 nan 0.000 0.541 63 S N 1.292 116.631 115.700 -0.603 0.000 2.579 63 S HA 0.933 5.402 4.470 -0.001 0.000 0.272 63 S C -0.793 173.479 174.600 -0.546 0.000 1.141 63 S CA -0.693 57.250 58.200 -0.428 0.000 0.843 63 S CB 1.919 64.919 63.200 -0.334 0.000 1.122 63 S HN 1.048 nan 8.310 nan 0.000 0.468 64 G N 0.603 109.253 108.800 -0.251 0.000 2.739 64 G HA2 0.603 4.562 3.960 -0.001 0.000 0.292 64 G HA3 0.603 4.562 3.960 -0.001 0.000 0.292 64 G C -1.197 173.706 174.900 0.006 0.000 1.444 64 G CA -0.517 44.519 45.100 -0.106 0.000 1.144 64 G HN 0.791 nan 8.290 nan 0.000 0.550 65 S N -0.594 115.144 115.700 0.063 0.000 2.671 65 S HA 0.995 5.465 4.470 -0.001 0.000 0.299 65 S C 0.289 174.988 174.600 0.165 0.000 1.116 65 S CA 0.187 58.428 58.200 0.069 0.000 0.912 65 S CB 1.931 65.129 63.200 -0.003 0.000 1.130 65 S HN 2.265 nan 8.310 nan 0.000 0.501 66 G N 0.861 109.697 108.800 0.060 0.000 2.619 66 G HA2 0.287 4.246 3.960 -0.001 0.000 0.686 66 G HA3 0.287 4.246 3.960 -0.001 0.000 0.686 66 G C -0.937 173.908 174.900 -0.091 0.000 1.256 66 G CA -0.451 44.592 45.100 -0.096 0.000 0.826 66 G HN 1.532 nan 8.290 nan 0.000 0.619 67 S N -0.496 114.962 115.700 -0.403 0.000 2.548 67 S HA 0.922 5.391 4.470 -0.001 0.000 0.278 67 S C 0.801 175.171 174.600 -0.384 0.000 1.150 67 S CA 0.706 58.771 58.200 -0.224 0.000 0.907 67 S CB 1.463 64.623 63.200 -0.067 0.000 1.108 67 S HN 2.994 nan 8.310 nan 0.000 0.459 68 G N 2.220 110.927 108.800 -0.155 0.000 4.391 68 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.210 68 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.210 68 G C 0.699 175.596 174.900 -0.005 0.000 1.547 68 G CA 0.921 45.990 45.100 -0.053 0.000 1.103 68 G HN 1.283 nan 8.290 nan 0.000 0.637 69 T N 0.470 114.888 114.554 -0.228 0.000 3.397 69 T HA 0.350 4.700 4.350 -0.001 0.000 0.233 69 T C 0.221 174.799 174.700 -0.204 0.000 0.969 69 T CA 0.764 62.807 62.100 -0.094 0.000 1.316 69 T CB 0.075 68.899 68.868 -0.073 0.000 1.175 69 T HN 0.436 nan 8.240 nan 0.000 0.381 70 D N 1.018 121.180 120.400 -0.397 0.000 2.256 70 D HA 0.534 5.173 4.640 -0.001 0.000 0.250 70 D C -1.179 174.699 176.300 -0.704 0.000 1.093 70 D CA -0.037 53.782 54.000 -0.302 0.000 0.882 70 D CB 0.650 41.355 40.800 -0.160 0.000 1.185 70 D HN 0.149 nan 8.370 nan 0.000 0.437 71 F N 0.263 120.288 119.950 0.125 0.000 2.576 71 F HA 0.536 5.063 4.527 -0.001 0.000 0.313 71 F C 0.176 176.155 175.800 0.298 0.000 1.078 71 F CA -0.934 57.197 58.000 0.219 0.000 0.921 71 F CB 2.038 41.200 39.000 0.270 0.000 1.232 71 F HN 0.084 nan 8.300 nan 0.000 0.459 72 T N -0.144 114.653 114.554 0.405 0.000 2.876 72 T HA 0.651 5.001 4.350 -0.001 0.000 0.289 72 T C -1.469 173.248 174.700 0.027 0.000 1.014 72 T CA -0.630 61.597 62.100 0.211 0.000 0.986 72 T CB 1.984 70.887 68.868 0.058 0.000 1.021 72 T HN 0.446 nan 8.240 nan 0.000 0.458 73 F N 1.752 121.428 119.950 -0.456 0.000 2.507 73 F HA 0.673 5.199 4.527 -0.001 0.000 0.325 73 F C -0.808 174.699 175.800 -0.488 0.000 1.116 73 F CA -0.245 57.232 58.000 -0.873 0.000 0.930 73 F CB 2.001 39.758 39.000 -2.072 0.000 1.146 73 F HN 0.701 nan 8.300 nan 0.000 0.447 74 T N 7.040 121.081 114.554 -0.855 0.000 2.886 74 T HA 0.583 4.932 4.350 -0.001 0.000 0.292 74 T C -0.691 173.586 174.700 -0.706 0.000 1.012 74 T CA -0.499 61.263 62.100 -0.562 0.000 0.982 74 T CB 1.594 70.256 68.868 -0.343 0.000 1.018 74 T HN 0.438 nan 8.240 nan 0.000 0.451 75 I N 2.429 122.711 120.570 -0.480 0.000 2.390 75 I HA 0.226 4.396 4.170 -0.001 0.000 0.283 75 I C 1.357 177.265 176.117 -0.348 0.000 1.016 75 I CA -0.738 60.258 61.300 -0.507 0.000 1.151 75 I CB 1.621 39.358 38.000 -0.440 0.000 1.293 75 I HN 0.748 nan 8.210 nan 0.000 0.458 76 S N 2.384 117.885 115.700 -0.331 0.000 2.447 76 S HA -0.025 4.445 4.470 -0.001 0.000 0.233 76 S C 0.861 175.351 174.600 -0.184 0.000 1.006 76 S CA 0.164 58.231 58.200 -0.222 0.000 0.957 76 S CB 0.032 63.119 63.200 -0.189 0.000 0.773 76 S HN 0.583 nan 8.310 nan 0.000 0.507 77 S N -0.026 115.545 115.700 -0.214 0.000 2.575 77 S HA 0.552 5.021 4.470 -0.001 0.000 0.278 77 S C -0.950 173.553 174.600 -0.163 0.000 1.139 77 S CA -0.822 57.285 58.200 -0.155 0.000 0.954 77 S CB 1.089 64.215 63.200 -0.123 0.000 1.054 77 S HN 0.401 nan 8.310 nan 0.000 0.483 78 L N 3.676 124.837 121.223 -0.105 0.000 2.331 78 L HA 0.461 4.801 4.340 -0.001 0.000 0.278 78 L C -0.487 176.358 176.870 -0.041 0.000 1.106 78 L CA -0.153 54.645 54.840 -0.070 0.000 0.824 78 L CB 1.221 43.256 42.059 -0.039 0.000 1.142 78 L HN 0.655 nan 8.230 nan 0.000 0.443 79 Q N 4.759 124.550 119.800 -0.015 0.000 2.356 79 Q HA 0.348 4.687 4.340 -0.001 0.000 0.270 79 Q C -1.913 174.124 176.000 0.061 0.000 1.058 79 Q CA -1.783 54.034 55.803 0.024 0.000 0.802 79 Q CB 2.156 30.917 28.738 0.038 0.000 1.303 79 Q HN 0.182 nan 8.270 nan 0.000 0.444 80 P HA -0.177 nan 4.420 nan 0.000 0.224 80 P C 0.054 177.407 177.300 0.089 0.000 1.142 80 P CA 1.071 64.210 63.100 0.065 0.000 0.778 80 P CB 0.492 32.220 31.700 0.047 0.000 0.764 81 E N -1.204 119.061 120.200 0.109 0.000 2.481 81 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 81 E C 0.646 177.366 176.600 0.200 0.000 1.047 81 E CA 0.720 57.202 56.400 0.136 0.000 0.867 81 E CB -0.588 29.194 29.700 0.137 0.000 0.858 81 E HN 0.423 nan 8.360 nan 0.000 0.513 82 D N 0.848 121.387 120.400 0.233 0.000 2.349 82 D HA 0.060 4.699 4.640 -0.001 0.000 0.214 82 D C 0.651 177.148 176.300 0.329 0.000 1.063 82 D CA -0.217 54.005 54.000 0.371 0.000 0.847 82 D CB 0.703 41.742 40.800 0.399 0.000 0.933 82 D HN 0.092 nan 8.370 nan 0.000 0.513 83 I N 2.129 122.820 120.570 0.201 0.000 2.821 83 I HA 0.169 4.339 4.170 -0.001 0.000 0.294 83 I C 0.795 177.006 176.117 0.157 0.000 1.210 83 I CA 0.513 61.913 61.300 0.166 0.000 1.430 83 I CB -0.639 37.424 38.000 0.105 0.000 1.356 83 I HN -0.036 nan 8.210 nan 0.000 0.563 84 A N 5.027 127.947 122.820 0.167 0.000 2.517 84 A HA 0.473 4.792 4.320 -0.001 0.000 0.296 84 A C -0.500 177.090 177.584 0.010 0.000 0.983 84 A CA -0.747 51.314 52.037 0.041 0.000 0.634 84 A CB 0.403 19.349 19.000 -0.090 0.000 1.341 84 A HN 0.513 nan 8.150 nan 0.000 0.438 85 T N 1.747 116.218 114.554 -0.139 0.000 2.743 85 T HA 0.560 4.909 4.350 -0.001 0.000 0.293 85 T C -0.835 173.581 174.700 -0.473 0.000 0.945 85 T CA 0.451 62.419 62.100 -0.219 0.000 1.030 85 T CB -0.128 68.596 68.868 -0.240 0.000 0.912 85 T HN 0.349 nan 8.240 nan 0.000 0.483 86 Y N 2.200 122.362 120.300 -0.229 0.000 2.310 86 Y HA 0.505 5.054 4.550 -0.000 0.000 0.326 86 Y C -0.192 175.533 175.900 -0.293 0.000 1.151 86 Y CA -0.586 57.441 58.100 -0.122 0.000 1.195 86 Y CB 0.916 39.347 38.460 -0.049 0.000 1.210 86 Y HN 0.575 nan 8.280 nan 0.000 0.483 87 Y N 0.698 121.123 120.300 0.209 0.000 2.545 87 Y HA 0.574 5.123 4.550 -0.001 0.000 0.348 87 Y C -0.449 175.389 175.900 -0.103 0.000 1.002 87 Y CA -1.460 56.723 58.100 0.137 0.000 1.039 87 Y CB 1.611 40.227 38.460 0.260 0.000 1.271 87 Y HN 0.690 nan 8.280 nan 0.000 0.467 88 c N 1.046 119.553 118.600 -0.156 0.000 2.456 88 c HA 0.799 5.368 4.570 -0.001 0.000 0.325 88 c C -0.867 173.094 174.090 -0.215 0.000 1.217 88 c CA -0.757 55.207 56.329 -0.608 0.000 1.687 88 c CB 1.342 43.237 42.510 -1.024 0.000 2.270 88 c HN 0.866 nan 8.230 nan 0.000 0.499 89 Q N 2.010 121.626 119.800 -0.306 0.000 2.323 89 Q HA 0.470 4.810 4.340 -0.001 0.000 0.271 89 Q C -1.170 174.631 176.000 -0.331 0.000 1.048 89 Q CA -0.033 55.564 55.803 -0.342 0.000 0.792 89 Q CB 2.208 30.716 28.738 -0.383 0.000 1.280 89 Q HN 0.970 nan 8.270 nan 0.000 0.441 90 Q N 2.278 121.884 119.800 -0.324 0.000 2.235 90 Q HA 0.331 4.670 4.340 -0.001 0.000 0.250 90 Q C -1.320 174.583 176.000 -0.161 0.000 0.909 90 Q CA -0.112 55.500 55.803 -0.317 0.000 0.910 90 Q CB 0.600 29.203 28.738 -0.225 0.000 1.223 90 Q HN 0.610 nan 8.270 nan 0.000 0.432 91 Y N 0.328 120.573 120.300 -0.092 0.000 2.555 91 Y HA 0.391 4.940 4.550 -0.001 0.000 0.317 91 Y C 0.456 176.286 175.900 -0.116 0.000 0.928 91 Y CA -0.835 57.206 58.100 -0.100 0.000 1.116 91 Y CB 0.040 38.442 38.460 -0.096 0.000 1.169 91 Y HN 0.708 nan 8.280 nan 0.000 0.627 92 Q N 2.186 121.954 119.800 -0.053 0.000 2.250 92 Q HA 0.117 4.456 4.340 -0.001 0.000 0.200 92 Q C -0.191 175.780 176.000 -0.049 0.000 0.941 92 Q CA 1.383 57.159 55.803 -0.044 0.000 0.872 92 Q CB 0.441 29.201 28.738 0.037 0.000 0.965 92 Q HN 0.771 nan 8.270 nan 0.000 0.480 93 N N -2.116 116.567 118.700 -0.028 0.000 3.116 93 N HA 0.238 4.978 4.740 -0.001 0.000 0.244 93 N C -1.603 173.898 175.510 -0.016 0.000 1.485 93 N CA -0.710 52.326 53.050 -0.022 0.000 0.884 93 N CB 0.200 38.678 38.487 -0.014 0.000 1.415 93 N HN 0.022 nan 8.380 nan 0.000 0.524 94 L N -0.187 121.028 121.223 -0.014 0.000 2.379 94 L HA 0.585 4.925 4.340 -0.001 0.000 0.269 94 L C -1.947 174.921 176.870 -0.004 0.000 1.084 94 L CA -1.818 53.017 54.840 -0.009 0.000 0.802 94 L CB 0.800 42.854 42.059 -0.009 0.000 1.175 94 L HN 0.493 nan 8.230 nan 0.000 0.448 95 P HA 0.115 nan 4.420 nan 0.000 0.271 95 P C -0.499 176.800 177.300 -0.002 0.000 1.220 95 P CA -0.292 62.812 63.100 0.007 0.000 0.768 95 P CB 0.334 32.044 31.700 0.017 0.000 0.848 96 L N 2.988 124.206 121.223 -0.008 0.000 2.601 96 L HA 0.023 4.363 4.340 -0.001 0.000 0.277 96 L C 0.704 177.540 176.870 -0.056 0.000 1.219 96 L CA 0.906 55.714 54.840 -0.054 0.000 0.915 96 L CB -0.571 41.448 42.059 -0.067 0.000 1.160 96 L HN 0.497 nan 8.230 nan 0.000 0.494 97 T N 0.430 114.909 114.554 -0.125 0.000 2.824 97 T HA 0.636 4.985 4.350 -0.001 0.000 0.282 97 T C -0.484 174.116 174.700 -0.167 0.000 0.993 97 T CA -0.722 61.347 62.100 -0.053 0.000 0.967 97 T CB 1.347 70.215 68.868 -0.001 0.000 0.960 97 T HN 0.111 nan 8.240 nan 0.000 0.441 98 F N 0.756 120.702 119.950 -0.007 0.000 2.450 98 F HA 0.740 5.267 4.527 0.000 0.000 0.328 98 F C 1.140 176.955 175.800 0.025 0.000 1.068 98 F CA -0.637 57.367 58.000 0.006 0.000 1.007 98 F CB 1.332 40.314 39.000 -0.030 0.000 1.251 98 F HN 0.914 nan 8.300 nan 0.000 0.492 99 G N 0.400 109.361 108.800 0.269 0.000 2.461 99 G HA2 0.483 4.442 3.960 -0.001 0.000 0.329 99 G HA3 0.483 4.442 3.960 -0.001 0.000 0.329 99 G C -2.248 172.803 174.900 0.251 0.000 1.170 99 G CA -1.595 43.607 45.100 0.171 0.000 0.935 99 G HN 0.381 nan 8.290 nan 0.000 0.492 100 P HA 0.082 nan 4.420 nan 0.000 0.216 100 P C 0.930 178.317 177.300 0.145 0.000 1.153 100 P CA 1.808 64.999 63.100 0.152 0.000 0.858 100 P CB 0.070 31.823 31.700 0.088 0.000 0.789 101 G N -2.891 105.921 108.800 0.020 0.000 2.484 101 G HA2 0.095 4.055 3.960 -0.001 0.000 0.685 101 G HA3 0.095 4.055 3.960 -0.001 0.000 0.685 101 G C -1.108 173.709 174.900 -0.139 0.000 1.294 101 G CA -0.731 44.194 45.100 -0.292 0.000 0.879 101 G HN 0.026 nan 8.290 nan 0.000 0.646 102 T N 1.049 115.526 114.554 -0.128 0.000 2.892 102 T HA 0.511 4.861 4.350 -0.001 0.000 0.311 102 T C 0.034 174.764 174.700 0.049 0.000 1.033 102 T CA -0.534 61.578 62.100 0.019 0.000 0.991 102 T CB 1.453 70.393 68.868 0.120 0.000 0.981 102 T HN 0.750 nan 8.240 nan 0.000 0.457 103 K N 3.584 124.001 120.400 0.029 0.000 2.285 103 K HA 0.468 4.788 4.320 -0.001 0.000 0.286 103 K C -0.764 175.893 176.600 0.095 0.000 1.072 103 K CA -0.366 55.952 56.287 0.053 0.000 0.913 103 K CB 0.267 32.782 32.500 0.024 0.000 1.067 103 K HN 0.318 nan 8.250 nan 0.000 0.479 104 V N 4.302 124.309 119.914 0.156 0.000 2.427 104 V HA 0.432 4.552 4.120 -0.001 0.000 0.286 104 V C -0.404 175.759 176.094 0.116 0.000 1.034 104 V CA -0.600 61.786 62.300 0.144 0.000 0.893 104 V CB 1.405 33.344 31.823 0.194 0.000 0.982 104 V HN 0.946 nan 8.190 nan 0.000 0.452 105 D N 1.908 122.355 120.400 0.078 0.000 2.583 105 D HA 0.480 5.119 4.640 -0.001 0.000 0.248 105 D C -0.617 175.711 176.300 0.046 0.000 1.209 105 D CA -0.690 53.347 54.000 0.062 0.000 0.848 105 D CB 1.643 42.473 40.800 0.051 0.000 1.431 105 D HN 0.486 nan 8.370 nan 0.000 0.436 106 I N -0.418 120.176 120.570 0.041 0.000 2.779 106 I HA 0.270 4.440 4.170 -0.001 0.000 0.285 106 I C 0.107 176.238 176.117 0.023 0.000 1.134 106 I CA -0.451 60.866 61.300 0.029 0.000 1.398 106 I CB 0.415 38.432 38.000 0.028 0.000 1.404 106 I HN 0.429 nan 8.210 nan 0.000 0.587 107 K N 5.269 125.679 120.400 0.017 0.000 2.349 107 K HA 0.247 4.566 4.320 -0.001 0.000 0.288 107 K C -0.899 175.709 176.600 0.013 0.000 1.058 107 K CA -0.301 55.993 56.287 0.013 0.000 0.953 107 K CB 0.553 33.058 32.500 0.009 0.000 0.997 107 K HN 0.622 nan 8.250 nan 0.000 0.477 108 R N 3.380 123.888 120.500 0.013 0.000 2.518 108 R HA 0.150 4.489 4.340 -0.001 0.000 0.287 108 R C -0.135 176.172 176.300 0.011 0.000 1.135 108 R CA -0.272 55.836 56.100 0.012 0.000 0.967 108 R CB 1.159 31.467 30.300 0.014 0.000 1.212 108 R HN 1.060 nan 8.270 nan 0.000 0.422 109 T N 0.015 114.575 114.554 0.009 0.000 13.229 109 T HA -0.213 4.137 4.350 -0.001 0.000 0.418 109 T C 0.302 175.007 174.700 0.008 0.000 1.449 109 T CA 2.113 64.218 62.100 0.008 0.000 2.373 109 T CB -0.836 68.038 68.868 0.009 0.000 2.798 109 T HN 0.415 nan 8.240 nan 0.000 0.615 110 V N 1.320 121.240 119.914 0.009 0.000 2.299 110 V HA 0.697 4.817 4.120 -0.001 0.000 0.255 110 V C 1.407 177.505 176.094 0.008 0.000 1.100 110 V CA 0.357 62.661 62.300 0.008 0.000 0.938 110 V CB -0.252 31.576 31.823 0.009 0.000 1.139 110 V HN 1.424 nan 8.190 nan 0.000 0.490 111 A N 3.667 126.491 122.820 0.006 0.000 3.183 111 A HA -0.192 4.128 4.320 -0.001 0.000 0.277 111 A C 1.758 179.345 177.584 0.006 0.000 1.180 111 A CA 1.509 53.549 52.037 0.006 0.000 1.022 111 A CB -1.634 17.369 19.000 0.006 0.000 0.923 111 A HN 2.642 nan 8.150 nan 0.000 0.647 112 A N -2.384 120.439 122.820 0.006 0.000 2.550 112 A HA 0.032 4.352 4.320 -0.001 0.000 0.298 112 A C -0.376 177.212 177.584 0.007 0.000 1.485 112 A CA 0.968 53.009 52.037 0.007 0.000 0.780 112 A CB -1.984 17.020 19.000 0.005 0.000 1.045 112 A HN 1.256 nan 8.150 nan 0.000 0.423 113 P HA -0.180 nan 4.420 nan 0.000 0.032 113 P C 0.140 177.444 177.300 0.006 0.000 0.805 113 P CA 1.667 64.771 63.100 0.007 0.000 1.022 113 P CB -1.355 30.350 31.700 0.009 0.000 1.877 114 S N -1.458 114.246 115.700 0.005 0.000 2.503 114 S HA 0.299 4.769 4.470 -0.001 0.000 0.317 114 S C 0.776 175.378 174.600 0.004 0.000 1.162 114 S CA -0.825 57.378 58.200 0.005 0.000 1.124 114 S CB -0.207 62.995 63.200 0.004 0.000 1.207 114 S HN 0.139 nan 8.310 nan 0.000 0.538 115 V N 0.000 119.917 119.914 0.004 0.000 2.409 115 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 115 V CA 0.000 62.302 62.300 0.004 0.000 1.235 115 V CB 0.000 31.826 31.823 0.004 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556