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 3i9c_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.944 176.300 -0.594 0.000 1.140 1 M CA 0.000 54.936 55.300 -0.606 0.000 0.988 1 M CB 0.000 31.981 32.600 -1.032 0.000 1.302 2 E N 1.775 121.795 120.200 -0.301 0.000 1.948 2 E HA -0.211 4.139 4.350 0.000 0.000 0.176 2 E C -1.321 175.230 176.600 -0.082 0.000 1.347 2 E CA 1.018 57.328 56.400 -0.151 0.000 0.652 2 E CB -0.811 28.828 29.700 -0.102 0.000 1.039 2 E HN 0.568 nan 8.360 nan 0.000 0.304 3 Y N 1.935 122.222 120.300 -0.021 0.000 2.674 3 Y HA -0.004 4.546 4.550 0.000 0.000 0.354 3 Y C 1.596 177.481 175.900 -0.024 0.000 1.089 3 Y CA -0.670 57.419 58.100 -0.018 0.000 1.444 3 Y CB 0.300 38.757 38.460 -0.006 0.000 1.187 3 Y HN 0.168 nan 8.280 nan 0.000 0.523 4 R N 4.558 125.146 120.500 0.146 0.000 2.694 4 R HA 0.060 4.400 4.340 0.000 0.000 0.268 4 R C -0.339 175.986 176.300 0.041 0.000 1.061 4 R CA 0.068 56.201 56.100 0.055 0.000 1.133 4 R CB 0.839 31.159 30.300 0.032 0.000 1.020 4 R HN 0.799 nan 8.270 nan 0.000 0.475 5 L N 0.421 121.640 121.223 -0.006 0.000 3.927 5 L HA 0.171 4.511 4.340 0.000 0.000 0.374 5 L C -0.529 176.315 176.870 -0.043 0.000 1.168 5 L CA 0.263 55.101 54.840 -0.003 0.000 1.318 5 L CB -0.135 41.920 42.059 -0.007 0.000 1.640 5 L HN 0.902 nan 8.230 nan 0.000 0.634 6 K N 0.851 121.189 120.400 -0.104 0.000 1.158 6 K HA -0.039 4.281 4.320 0.000 0.000 0.761 6 K C -0.200 176.210 176.600 -0.316 0.000 1.935 6 K CA 0.912 57.075 56.287 -0.207 0.000 1.254 6 K CB -1.399 31.027 32.500 -0.124 0.000 2.305 6 K HN 0.504 nan 8.250 nan 0.000 0.429 7 A N -0.927 121.514 122.820 -0.632 0.000 2.437 7 A HA 0.630 4.950 4.320 0.000 0.000 0.296 7 A C -2.102 174.775 177.584 -1.177 0.000 0.974 7 A CA -0.681 50.982 52.037 -0.623 0.000 0.592 7 A CB 0.467 19.236 19.000 -0.384 0.000 1.405 7 A HN 0.680 nan 8.150 nan 0.000 0.478 8 Y N -2.093 117.962 120.300 -0.409 0.000 3.008 8 Y HA 0.569 5.119 4.550 0.000 0.000 0.306 8 Y C 0.740 176.585 175.900 -0.091 0.000 1.643 8 Y CA -0.552 57.316 58.100 -0.386 0.000 1.087 8 Y CB 0.239 38.264 38.460 -0.726 0.000 1.760 8 Y HN 0.782 nan 8.280 nan 0.000 0.438 9 Y N 0.456 120.851 120.300 0.160 0.000 2.837 9 Y HA 0.254 4.804 4.550 0.000 0.000 0.498 9 Y C 0.352 176.457 175.900 0.341 0.000 1.430 9 Y CA 0.127 58.360 58.100 0.222 0.000 2.159 9 Y CB 0.322 38.925 38.460 0.239 0.000 1.806 9 Y HN 0.485 nan 8.280 nan 0.000 0.672 10 R N 0.486 121.243 120.500 0.430 0.000 2.694 10 R HA -0.026 4.314 4.340 0.000 0.000 0.272 10 R C -1.023 175.336 176.300 0.099 0.000 0.707 10 R CA 0.069 56.336 56.100 0.277 0.000 0.848 10 R CB -0.868 29.602 30.300 0.285 0.000 1.516 10 R HN 0.613 nan 8.270 nan 0.000 0.357 11 E N 1.333 121.576 120.200 0.072 0.000 3.018 11 E HA 0.480 4.830 4.350 0.000 0.000 0.293 11 E C 0.884 177.497 176.600 0.022 0.000 0.886 11 E CA 1.069 57.477 56.400 0.013 0.000 1.132 11 E CB -0.429 29.267 29.700 -0.007 0.000 2.610 11 E HN 0.368 nan 8.360 nan 0.000 0.572 12 G N -0.424 108.390 108.800 0.022 0.000 3.022 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.157 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.157 12 G C -0.841 174.060 174.900 0.002 0.000 1.691 12 G CA 0.336 45.443 45.100 0.012 0.000 1.079 12 G HN 0.472 nan 8.290 nan 0.000 0.549 13 E N -1.334 118.862 120.200 -0.008 0.000 8.020 13 E HA -0.143 4.207 4.350 0.000 0.000 0.466 13 E C -0.498 176.084 176.600 -0.030 0.000 0.748 13 E CA 0.740 57.124 56.400 -0.026 0.000 1.303 13 E CB -0.071 29.600 29.700 -0.049 0.000 0.984 13 E HN 0.474 nan 8.360 nan 0.000 0.337 14 K N 3.009 123.389 120.400 -0.035 0.000 2.168 14 K HA 0.128 4.448 4.320 0.000 0.000 0.258 14 K C -1.407 175.168 176.600 -0.041 0.000 1.010 14 K CA -1.003 55.266 56.287 -0.031 0.000 0.929 14 K CB 0.422 32.905 32.500 -0.028 0.000 0.998 14 K HN 0.332 nan 8.250 nan 0.000 0.479 15 P HA -0.190 nan 4.420 nan 0.000 0.214 15 P C 1.207 178.484 177.300 -0.039 0.000 1.162 15 P CA 1.483 64.568 63.100 -0.024 0.000 0.874 15 P CB 0.023 31.723 31.700 0.001 0.000 0.784 16 S N 1.256 116.937 115.700 -0.032 0.000 2.381 16 S HA -0.275 4.195 4.470 0.000 0.000 0.230 16 S C 2.333 176.906 174.600 -0.045 0.000 1.052 16 S CA 1.797 59.977 58.200 -0.034 0.000 1.068 16 S CB -1.798 61.386 63.200 -0.028 0.000 0.918 16 S HN 0.238 nan 8.310 nan 0.000 0.448 17 A N 2.315 125.104 122.820 -0.053 0.000 1.869 17 A HA -0.087 4.233 4.320 0.000 0.000 0.218 17 A C 2.291 179.823 177.584 -0.088 0.000 1.203 17 A CA 2.066 54.063 52.037 -0.066 0.000 0.638 17 A CB -1.128 17.828 19.000 -0.072 0.000 0.831 17 A HN 0.483 nan 8.150 nan 0.000 0.450 18 L N -0.824 120.327 121.223 -0.120 0.000 2.079 18 L HA -0.156 4.184 4.340 0.000 0.000 0.210 18 L C 2.617 179.432 176.870 -0.091 0.000 1.081 18 L CA 2.037 56.782 54.840 -0.158 0.000 0.752 18 L CB -0.769 41.156 42.059 -0.223 0.000 0.896 18 L HN 0.278 nan 8.230 nan 0.000 0.433 19 R N -0.646 119.816 120.500 -0.064 0.000 2.075 19 R HA -0.007 4.333 4.340 0.000 0.000 0.232 19 R C 2.302 178.580 176.300 -0.037 0.000 1.126 19 R CA 0.895 56.969 56.100 -0.043 0.000 0.963 19 R CB -0.449 29.829 30.300 -0.037 0.000 0.858 19 R HN 0.243 nan 8.270 nan 0.000 0.435 20 R N 0.061 120.536 120.500 -0.040 0.000 2.159 20 R HA -0.009 4.331 4.340 0.000 0.000 0.237 20 R C 1.521 177.800 176.300 -0.034 0.000 1.131 20 R CA 1.350 57.430 56.100 -0.033 0.000 0.982 20 R CB -0.211 30.069 30.300 -0.034 0.000 0.868 20 R HN 0.193 nan 8.270 nan 0.000 0.453 21 A N 0.111 122.904 122.820 -0.045 0.000 2.307 21 A HA 0.294 4.614 4.320 0.000 0.000 0.218 21 A C 1.253 178.822 177.584 -0.024 0.000 1.228 21 A CA 0.491 52.502 52.037 -0.043 0.000 0.857 21 A CB 0.128 19.086 19.000 -0.071 0.000 0.897 21 A HN 0.392 nan 8.150 nan 0.000 0.495 22 G N -0.071 108.719 108.800 -0.017 0.000 2.179 22 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 22 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 22 G C -0.102 174.815 174.900 0.028 0.000 1.010 22 G CA 0.463 45.566 45.100 0.004 0.000 0.736 22 G HN 0.342 nan 8.290 nan 0.000 0.513 23 K N 0.379 120.791 120.400 0.020 0.000 2.414 23 K HA 0.422 4.742 4.320 0.000 0.000 0.251 23 K C 0.288 176.929 176.600 0.070 0.000 1.037 23 K CA -1.180 55.165 56.287 0.097 0.000 0.980 23 K CB 1.457 34.021 32.500 0.107 0.000 1.280 23 K HN 0.400 nan 8.250 nan 0.000 0.451 24 L N 4.363 125.610 121.223 0.040 0.000 2.584 24 L HA 0.124 4.464 4.340 0.000 0.000 0.272 24 L C -2.527 174.325 176.870 -0.029 0.000 1.195 24 L CA -0.631 54.171 54.840 -0.064 0.000 0.920 24 L CB -0.122 41.809 42.059 -0.212 0.000 1.173 24 L HN 0.303 nan 8.230 nan 0.000 0.489 25 P HA 0.701 nan 4.420 nan 0.000 0.278 25 P C -0.296 176.795 177.300 -0.349 0.000 1.266 25 P CA -0.278 62.798 63.100 -0.040 0.000 0.807 25 P CB 1.389 33.107 31.700 0.031 0.000 1.094 26 G N -1.799 106.795 108.800 -0.342 0.000 2.441 26 G HA2 0.440 4.400 3.960 0.000 0.000 0.225 26 G HA3 0.440 4.400 3.960 0.000 0.000 0.225 26 G C -1.747 173.125 174.900 -0.046 0.000 1.200 26 G CA 0.015 44.633 45.100 -0.803 0.000 0.947 26 G HN 0.641 nan 8.290 nan 0.000 0.484 27 V N -0.279 119.665 119.914 0.051 0.000 3.279 27 V HA 0.650 4.770 4.120 0.000 0.000 0.281 27 V C -1.451 174.753 176.094 0.183 0.000 1.601 27 V CA -0.726 61.686 62.300 0.186 0.000 1.044 27 V CB 2.090 34.069 31.823 0.260 0.000 1.205 27 V HN 0.868 nan 8.190 nan 0.000 0.464 28 M N 5.301 125.007 119.600 0.177 0.000 2.167 28 M HA 0.610 5.090 4.480 0.000 0.000 0.333 28 M C -1.584 174.839 176.300 0.206 0.000 1.030 28 M CA -0.585 54.802 55.300 0.145 0.000 0.963 28 M CB 1.449 34.121 32.600 0.121 0.000 1.589 28 M HN 0.737 nan 8.290 nan 0.000 0.431 29 Y N 1.903 122.339 120.300 0.226 0.000 2.562 29 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 29 Y C -1.240 174.838 175.900 0.297 0.000 1.045 29 Y CA -1.827 56.389 58.100 0.192 0.000 1.028 29 Y CB 1.262 39.792 38.460 0.116 0.000 1.297 29 Y HN 0.771 nan 8.280 nan 0.000 0.463 30 N N 1.424 120.459 118.700 0.558 0.000 3.265 30 N HA 0.149 4.889 4.740 0.000 0.000 0.235 30 N C -0.082 175.587 175.510 0.264 0.000 1.343 30 N CA -0.784 52.612 53.050 0.577 0.000 0.904 30 N CB 1.614 40.364 38.487 0.438 0.000 1.492 30 N HN 0.936 nan 8.380 nan 0.000 0.504 31 R N -0.242 120.347 120.500 0.148 0.000 2.228 31 R HA -0.229 4.111 4.340 0.000 0.000 0.259 31 R C 0.545 176.733 176.300 -0.187 0.000 1.183 31 R CA 2.050 58.089 56.100 -0.102 0.000 1.002 31 R CB -0.302 29.841 30.300 -0.261 0.000 0.879 31 R HN 0.585 nan 8.270 nan 0.000 0.467 32 H N -1.686 117.457 119.070 0.122 0.000 2.439 32 H HA 0.210 4.766 4.556 0.000 0.000 0.299 32 H C 0.403 175.785 175.328 0.090 0.000 1.033 32 H CA 0.336 56.436 56.048 0.086 0.000 1.348 32 H CB 0.416 30.218 29.762 0.066 0.000 1.449 32 H HN 0.034 nan 8.280 nan 0.000 0.544 33 L N 1.608 122.969 121.223 0.230 0.000 2.359 33 L HA 0.306 4.646 4.340 0.000 0.000 0.256 33 L C -0.639 176.350 176.870 0.197 0.000 1.026 33 L CA -0.537 54.410 54.840 0.178 0.000 0.828 33 L CB 2.358 44.507 42.059 0.150 0.000 1.406 33 L HN 0.434 nan 8.230 nan 0.000 0.413 34 N N 0.672 119.473 118.700 0.167 0.000 2.793 34 N HA 0.332 5.072 4.740 0.000 0.000 0.251 34 N C -1.105 174.494 175.510 0.148 0.000 1.308 34 N CA -0.772 52.397 53.050 0.199 0.000 0.781 34 N CB 1.588 40.191 38.487 0.194 0.000 1.439 34 N HN 0.470 nan 8.380 nan 0.000 0.562 35 R N 1.808 122.391 120.500 0.139 0.000 2.562 35 R HA 0.320 4.660 4.340 0.000 0.000 0.298 35 R C -0.594 175.778 176.300 0.121 0.000 0.961 35 R CA -0.663 55.498 56.100 0.102 0.000 0.881 35 R CB 1.389 31.732 30.300 0.071 0.000 1.159 35 R HN 0.349 nan 8.270 nan 0.000 0.450 36 K N 2.809 123.275 120.400 0.109 0.000 2.451 36 K HA 0.102 4.422 4.320 0.000 0.000 0.280 36 K C 0.061 176.760 176.600 0.166 0.000 1.020 36 K CA 0.007 56.378 56.287 0.140 0.000 1.008 36 K CB 0.679 33.248 32.500 0.116 0.000 0.917 36 K HN 0.440 nan 8.250 nan 0.000 0.478 37 V N 0.540 120.572 119.914 0.197 0.000 3.084 37 V HA 0.738 4.858 4.120 0.000 0.000 0.311 37 V C -1.703 174.574 176.094 0.305 0.000 1.311 37 V CA -1.046 61.382 62.300 0.212 0.000 1.062 37 V CB 1.626 33.526 31.823 0.128 0.000 1.113 37 V HN 0.826 nan 8.190 nan 0.000 0.468 38 Y N 0.184 120.570 120.300 0.144 0.000 2.246 38 Y HA 0.711 5.261 4.550 0.000 0.000 0.315 38 Y C -0.653 175.348 175.900 0.169 0.000 1.251 38 Y CA -0.462 57.706 58.100 0.114 0.000 1.212 38 Y CB 0.030 38.546 38.460 0.094 0.000 1.277 38 Y HN 1.055 nan 8.280 nan 0.000 0.398 39 V N -0.153 119.868 119.914 0.179 0.000 4.690 39 V HA 0.556 4.676 4.120 0.000 0.000 0.267 39 V C -0.408 175.830 176.094 0.239 0.000 1.088 39 V CA 0.525 62.924 62.300 0.165 0.000 0.686 39 V CB 1.150 33.129 31.823 0.259 0.000 1.152 39 V HN 0.912 nan 8.190 nan 0.000 0.353 40 D N -1.833 118.697 120.400 0.216 0.000 2.964 40 D HA 0.338 4.978 4.640 0.000 0.000 0.234 40 D C 0.691 177.087 176.300 0.160 0.000 1.223 40 D CA -0.501 53.614 54.000 0.191 0.000 0.889 40 D CB 2.125 43.041 40.800 0.194 0.000 1.609 40 D HN 0.514 nan 8.370 nan 0.000 0.523 41 L N 2.504 123.786 121.223 0.099 0.000 1.978 41 L HA -0.237 4.103 4.340 0.000 0.000 0.218 41 L C 2.432 179.375 176.870 0.122 0.000 1.075 41 L CA 1.412 56.302 54.840 0.083 0.000 0.767 41 L CB -0.413 41.668 42.059 0.036 0.000 0.890 41 L HN 0.400 nan 8.230 nan 0.000 0.434 42 V N -0.573 119.399 119.914 0.097 0.000 2.282 42 V HA -0.283 3.837 4.120 0.000 0.000 0.249 42 V C 2.474 178.631 176.094 0.106 0.000 1.057 42 V CA 1.825 64.177 62.300 0.086 0.000 1.032 42 V CB -0.700 31.163 31.823 0.067 0.000 0.645 42 V HN 0.444 nan 8.190 nan 0.000 0.447 43 E N 0.069 120.347 120.200 0.130 0.000 1.992 43 E HA -0.241 4.109 4.350 0.000 0.000 0.202 43 E C 2.052 178.752 176.600 0.167 0.000 1.007 43 E CA 1.654 58.135 56.400 0.134 0.000 0.857 43 E CB -0.877 28.915 29.700 0.153 0.000 0.796 43 E HN 0.524 nan 8.360 nan 0.000 0.486 44 F N 2.708 122.699 119.950 0.068 0.000 2.135 44 F HA -0.313 4.214 4.527 0.000 0.000 0.300 44 F C 1.821 177.679 175.800 0.096 0.000 1.074 44 F CA 1.989 60.043 58.000 0.090 0.000 1.262 44 F CB -0.131 38.912 39.000 0.072 0.000 1.013 44 F HN 0.006 nan 8.300 nan 0.000 0.489 45 D N 0.468 121.043 120.400 0.292 0.000 2.119 45 D HA -0.207 4.433 4.640 0.000 0.000 0.199 45 D C 2.232 178.559 176.300 0.045 0.000 0.987 45 D CA 1.821 55.933 54.000 0.186 0.000 0.858 45 D CB -0.358 40.531 40.800 0.147 0.000 1.008 45 D HN 0.274 nan 8.370 nan 0.000 0.450 46 K N 0.148 120.563 120.400 0.025 0.000 2.097 46 K HA -0.201 4.119 4.320 0.000 0.000 0.214 46 K C 2.185 178.718 176.600 -0.112 0.000 1.052 46 K CA 1.468 57.738 56.287 -0.029 0.000 0.932 46 K CB -0.432 32.059 32.500 -0.014 0.000 0.716 46 K HN 0.093 nan 8.250 nan 0.000 0.455 47 V N 0.808 120.640 119.914 -0.138 0.000 2.220 47 V HA -0.253 3.868 4.120 0.000 0.000 0.246 47 V C 2.015 177.899 176.094 -0.349 0.000 1.049 47 V CA 2.012 64.149 62.300 -0.271 0.000 1.003 47 V CB -0.620 31.084 31.823 -0.197 0.000 0.634 47 V HN 0.221 nan 8.190 nan 0.000 0.444 48 F N 0.832 120.458 119.950 -0.540 0.000 2.333 48 F HA -0.091 4.436 4.527 0.000 0.000 0.300 48 F C 2.515 178.127 175.800 -0.313 0.000 1.083 48 F CA 1.133 58.797 58.000 -0.560 0.000 1.395 48 F CB -0.176 38.159 39.000 -1.108 0.000 1.056 48 F HN -0.049 nan 8.300 nan 0.000 0.529 49 R N -0.056 120.391 120.500 -0.087 0.000 2.152 49 R HA -0.143 4.197 4.340 0.000 0.000 0.232 49 R C 2.025 178.213 176.300 -0.186 0.000 1.117 49 R CA 0.888 56.942 56.100 -0.076 0.000 0.981 49 R CB -0.564 29.711 30.300 -0.041 0.000 0.870 49 R HN 0.403 nan 8.270 nan 0.000 0.451 50 Q N -0.271 119.377 119.800 -0.254 0.000 2.240 50 Q HA 0.168 4.508 4.340 0.000 0.000 0.194 50 Q C 1.804 177.666 176.000 -0.230 0.000 0.982 50 Q CA 0.981 56.656 55.803 -0.214 0.000 0.842 50 Q CB -0.193 28.402 28.738 -0.238 0.000 0.941 50 Q HN 0.130 nan 8.270 nan 0.000 0.516 51 A N 1.027 123.658 122.820 -0.316 0.000 2.125 51 A HA -0.102 4.218 4.320 0.000 0.000 0.199 51 A C 0.908 178.198 177.584 -0.490 0.000 1.193 51 A CA 1.918 53.848 52.037 -0.179 0.000 0.747 51 A CB -1.154 17.768 19.000 -0.130 0.000 0.853 51 A HN 0.547 nan 8.150 nan 0.000 0.513 52 S N -1.261 113.863 115.700 -0.960 0.000 3.488 52 S HA -0.129 4.341 4.470 0.000 0.000 0.492 52 S C 0.552 174.852 174.600 -0.500 0.000 0.779 52 S CA 1.186 58.518 58.200 -1.447 0.000 1.378 52 S CB -2.178 60.119 63.200 -1.504 0.000 0.924 52 S HN 2.199 nan 8.310 nan 0.000 0.719 53 I N -0.954 119.546 120.570 -0.117 0.000 3.222 53 I HA -0.386 3.784 4.170 0.000 0.000 0.266 53 I C 0.648 176.872 176.117 0.178 0.000 0.628 53 I CA 2.277 63.647 61.300 0.116 0.000 1.504 53 I CB -1.607 36.515 38.000 0.203 0.000 1.113 53 I HN 0.677 nan 8.210 nan 0.000 0.411 54 H N 0.106 119.086 119.070 -0.151 0.000 2.451 54 H HA 0.355 4.911 4.556 0.000 0.000 0.294 54 H C 1.155 176.245 175.328 -0.396 0.000 1.028 54 H CA 1.626 57.496 56.048 -0.296 0.000 1.349 54 H CB 0.142 29.625 29.762 -0.465 0.000 1.444 54 H HN 0.623 nan 8.280 nan 0.000 0.538 55 H N -1.633 117.555 119.070 0.196 0.000 3.024 55 H HA 0.457 5.013 4.556 0.000 0.000 0.305 55 H C -0.401 175.019 175.328 0.153 0.000 1.506 55 H CA -0.849 55.294 56.048 0.159 0.000 1.324 55 H CB 0.827 30.716 29.762 0.212 0.000 1.925 55 H HN -0.192 nan 8.280 nan 0.000 0.661 56 V N 1.385 121.464 119.914 0.275 0.000 2.732 56 V HA 0.289 4.409 4.120 0.000 0.000 0.310 56 V C -0.128 176.090 176.094 0.206 0.000 1.053 56 V CA -0.629 61.784 62.300 0.189 0.000 0.957 56 V CB 1.848 33.731 31.823 0.101 0.000 1.018 56 V HN 0.343 nan 8.190 nan 0.000 0.452 57 I N 2.116 122.788 120.570 0.170 0.000 2.441 57 I HA 0.381 4.551 4.170 0.000 0.000 0.295 57 I C 0.843 176.985 176.117 0.043 0.000 0.994 57 I CA 0.152 61.538 61.300 0.142 0.000 1.144 57 I CB 1.711 39.795 38.000 0.139 0.000 1.314 57 I HN 0.350 nan 8.210 nan 0.000 0.445 58 V N 5.657 125.588 119.914 0.029 0.000 2.222 58 V HA -0.206 3.914 4.120 0.000 0.000 0.240 58 V C 1.733 177.777 176.094 -0.083 0.000 1.040 58 V CA 2.549 64.835 62.300 -0.025 0.000 0.988 58 V CB -0.796 31.016 31.823 -0.019 0.000 0.633 58 V HN 0.947 nan 8.190 nan 0.000 0.452 59 L N -1.778 119.379 121.223 -0.109 0.000 3.810 59 L HA -0.300 4.040 4.340 0.000 0.000 0.076 59 L C 0.325 177.088 176.870 -0.179 0.000 4.283 59 L CA 2.046 56.770 54.840 -0.194 0.000 0.695 59 L CB -2.035 39.841 42.059 -0.305 0.000 3.487 59 L HN 0.916 nan 8.230 nan 0.000 0.985 60 E N 1.496 121.603 120.200 -0.156 0.000 6.659 60 E HA 0.073 4.423 4.350 0.000 0.000 0.432 60 E C -0.522 175.962 176.600 -0.194 0.000 0.432 60 E CA 1.065 57.380 56.400 -0.141 0.000 0.837 60 E CB -1.299 28.336 29.700 -0.109 0.000 0.863 60 E HN 1.347 nan 8.360 nan 0.000 0.345 61 L N -0.301 120.821 121.223 -0.169 0.000 2.256 61 L HA 0.782 5.122 4.340 0.000 0.000 0.261 61 L C -2.486 174.302 176.870 -0.138 0.000 1.022 61 L CA -3.063 51.652 54.840 -0.208 0.000 0.828 61 L CB -0.387 41.573 42.059 -0.165 0.000 1.374 61 L HN 0.189 nan 8.230 nan 0.000 0.436 62 P HA 0.183 nan 4.420 nan 0.000 0.246 62 P C -1.144 176.138 177.300 -0.030 0.000 1.675 62 P CA 0.828 63.877 63.100 -0.084 0.000 0.908 62 P CB -0.414 31.224 31.700 -0.103 0.000 1.890 63 D N -0.049 120.340 120.400 -0.018 0.000 3.198 63 D HA 0.367 5.007 4.640 0.000 0.000 0.237 63 D C 0.281 176.580 176.300 -0.002 0.000 1.468 63 D CA 0.197 54.206 54.000 0.015 0.000 0.948 63 D CB -0.429 40.409 40.800 0.064 0.000 1.479 63 D HN 0.225 nan 8.370 nan 0.000 0.611 64 G N 1.238 110.030 108.800 -0.014 0.000 2.698 64 G HA2 0.004 3.964 3.960 0.000 0.000 0.225 64 G HA3 0.004 3.964 3.960 0.000 0.000 0.225 64 G C -0.441 174.437 174.900 -0.037 0.000 1.345 64 G CA 0.010 45.098 45.100 -0.020 0.000 0.871 64 G HN 0.598 nan 8.290 nan 0.000 0.540 65 Q N -2.374 117.402 119.800 -0.040 0.000 2.728 65 Q HA 0.623 4.963 4.340 0.000 0.000 0.378 65 Q C 1.221 177.189 176.000 -0.052 0.000 0.670 65 Q CA 0.042 55.812 55.803 -0.055 0.000 0.915 65 Q CB 0.658 29.365 28.738 -0.052 0.000 1.128 65 Q HN 1.712 nan 8.270 nan 0.000 0.483 66 S N -0.379 115.288 115.700 -0.055 0.000 4.157 66 S HA -0.306 4.164 4.470 0.000 0.000 0.538 66 S C 0.429 174.996 174.600 -0.054 0.000 1.476 66 S CA 2.092 60.263 58.200 -0.050 0.000 3.851 66 S CB -1.176 62.000 63.200 -0.039 0.000 1.659 66 S HN 0.640 nan 8.310 nan 0.000 0.454 67 L N 1.404 122.601 121.223 -0.043 0.000 3.844 67 L HA -0.131 4.209 4.340 0.000 0.000 0.580 67 L C -2.097 174.748 176.870 -0.042 0.000 1.156 67 L CA 0.095 54.912 54.840 -0.038 0.000 0.848 67 L CB -0.975 41.059 42.059 -0.041 0.000 1.283 67 L HN 0.451 nan 8.230 nan 0.000 0.803 68 P HA 0.031 nan 4.420 nan 0.000 0.263 68 P C -0.279 177.015 177.300 -0.011 0.000 1.175 68 P CA 0.371 63.457 63.100 -0.023 0.000 0.761 68 P CB 0.660 32.346 31.700 -0.023 0.000 0.794 69 T N 0.736 115.302 114.554 0.019 0.000 2.933 69 T HA 0.526 4.876 4.350 0.000 0.000 0.305 69 T C -0.497 174.305 174.700 0.171 0.000 1.092 69 T CA -0.812 61.337 62.100 0.081 0.000 1.008 69 T CB 1.423 70.311 68.868 0.034 0.000 1.102 69 T HN 0.311 nan 8.240 nan 0.000 0.469 70 L N 3.278 124.646 121.223 0.242 0.000 2.384 70 L HA 0.458 4.798 4.340 0.000 0.000 0.261 70 L C 0.376 177.468 176.870 0.370 0.000 1.024 70 L CA -1.088 53.921 54.840 0.283 0.000 0.899 70 L CB 1.117 43.315 42.059 0.231 0.000 1.243 70 L HN 0.817 nan 8.230 nan 0.000 0.449 71 V N 5.700 125.873 119.914 0.431 0.000 2.814 71 V HA -0.151 3.969 4.120 0.000 0.000 0.298 71 V C 0.288 176.533 176.094 0.251 0.000 1.195 71 V CA 0.973 63.494 62.300 0.368 0.000 1.323 71 V CB 0.278 32.393 31.823 0.487 0.000 0.842 71 V HN 0.775 nan 8.190 nan 0.000 0.494 72 R N 5.420 125.994 120.500 0.123 0.000 2.407 72 R HA 0.480 4.820 4.340 0.000 0.000 0.298 72 R C -0.793 175.556 176.300 0.082 0.000 1.166 72 R CA -0.360 55.817 56.100 0.128 0.000 1.006 72 R CB 0.565 30.930 30.300 0.109 0.000 1.145 72 R HN 1.013 nan 8.270 nan 0.000 0.538 73 Q N 0.993 120.855 119.800 0.103 0.000 3.064 73 Q HA -0.110 4.230 4.340 0.000 0.000 0.093 73 Q C -1.696 174.304 176.000 -0.000 0.000 1.606 73 Q CA -0.002 55.843 55.803 0.069 0.000 0.304 73 Q CB 0.085 28.869 28.738 0.077 0.000 0.579 73 Q HN 0.399 nan 8.270 nan 0.000 0.322 74 V N 4.459 124.370 119.914 -0.006 0.000 2.315 74 V HA 0.239 4.359 4.120 0.000 0.000 0.265 74 V C -0.013 176.036 176.094 -0.074 0.000 1.019 74 V CA -0.470 61.766 62.300 -0.107 0.000 0.824 74 V CB 1.133 32.865 31.823 -0.151 0.000 1.072 74 V HN 0.641 nan 8.190 nan 0.000 0.448 75 N N 4.170 122.846 118.700 -0.039 0.000 2.411 75 N HA 0.349 5.089 4.740 0.000 0.000 0.265 75 N C -0.392 175.091 175.510 -0.046 0.000 1.266 75 N CA 0.106 53.143 53.050 -0.021 0.000 0.889 75 N CB 0.551 39.044 38.487 0.011 0.000 1.069 75 N HN 0.703 nan 8.380 nan 0.000 0.476 76 L N -0.385 120.814 121.223 -0.039 0.000 2.333 76 L HA 0.642 4.982 4.340 0.000 0.000 0.263 76 L C -0.493 176.359 176.870 -0.030 0.000 1.014 76 L CA -1.166 53.648 54.840 -0.042 0.000 0.820 76 L CB 1.583 43.619 42.059 -0.039 0.000 1.352 76 L HN 0.233 nan 8.230 nan 0.000 0.421 77 D N 1.054 121.437 120.400 -0.029 0.000 2.343 77 D HA 0.118 4.758 4.640 0.000 0.000 0.255 77 D C 0.483 176.771 176.300 -0.019 0.000 1.187 77 D CA 0.003 53.989 54.000 -0.023 0.000 0.875 77 D CB 1.672 42.458 40.800 -0.023 0.000 1.136 77 D HN 0.645 nan 8.370 nan 0.000 0.469 78 K N 3.255 123.645 120.400 -0.017 0.000 2.097 78 K HA -0.106 4.214 4.320 0.000 0.000 0.205 78 K C 1.960 178.553 176.600 -0.013 0.000 1.050 78 K CA 0.486 56.764 56.287 -0.014 0.000 0.938 78 K CB 0.309 32.801 32.500 -0.014 0.000 0.718 78 K HN 0.303 nan 8.250 nan 0.000 0.442 79 R N 1.437 121.929 120.500 -0.013 0.000 2.115 79 R HA -0.062 4.278 4.340 0.000 0.000 0.230 79 R C 1.585 177.879 176.300 -0.011 0.000 1.111 79 R CA 1.287 57.380 56.100 -0.012 0.000 0.976 79 R CB 0.216 30.509 30.300 -0.012 0.000 0.870 79 R HN 0.141 nan 8.270 nan 0.000 0.445 80 R N -0.606 119.887 120.500 -0.012 0.000 2.419 80 R HA 0.125 4.465 4.340 0.000 0.000 0.235 80 R C 0.108 176.403 176.300 -0.009 0.000 0.899 80 R CA 0.412 56.506 56.100 -0.010 0.000 1.048 80 R CB 0.386 30.679 30.300 -0.012 0.000 1.182 80 R HN 0.139 nan 8.270 nan 0.000 0.544 81 R N 1.721 122.214 120.500 -0.011 0.000 3.641 81 R HA -0.213 4.127 4.340 0.000 0.000 0.286 81 R C -1.215 175.080 176.300 -0.009 0.000 1.153 81 R CA 1.382 57.477 56.100 -0.009 0.000 0.775 81 R CB -2.608 27.689 30.300 -0.006 0.000 1.215 81 R HN 0.421 nan 8.270 nan 0.000 0.474 82 R N -0.983 119.507 120.500 -0.015 0.000 2.388 82 R HA 0.563 4.903 4.340 0.000 0.000 0.314 82 R C -2.527 173.749 176.300 -0.040 0.000 0.959 82 R CA -2.474 53.615 56.100 -0.019 0.000 0.851 82 R CB 1.353 31.644 30.300 -0.015 0.000 1.168 82 R HN -0.085 nan 8.270 nan 0.000 0.472 83 P HA -0.206 nan 4.420 nan 0.000 0.257 83 P C -0.078 177.149 177.300 -0.122 0.000 1.144 83 P CA 0.850 63.882 63.100 -0.114 0.000 0.761 83 P CB 0.484 32.079 31.700 -0.175 0.000 0.734 84 E N 2.206 122.348 120.200 -0.097 0.000 2.434 84 E HA 0.012 4.362 4.350 0.000 0.000 0.207 84 E C 0.298 176.876 176.600 -0.037 0.000 0.929 84 E CA 0.034 56.396 56.400 -0.063 0.000 1.001 84 E CB 0.400 30.083 29.700 -0.027 0.000 1.016 84 E HN 0.474 nan 8.360 nan 0.000 0.502 85 H N 0.043 119.002 119.070 -0.185 0.000 3.038 85 H HA 0.454 5.010 4.556 0.000 0.000 0.362 85 H C -1.983 173.174 175.328 -0.284 0.000 1.167 85 H CA -0.625 55.304 56.048 -0.197 0.000 1.197 85 H CB 2.294 31.986 29.762 -0.117 0.000 1.840 85 H HN -0.026 nan 8.280 nan 0.000 0.540 86 V N 5.190 124.632 119.914 -0.785 0.000 2.655 86 V HA 0.193 4.313 4.120 0.000 0.000 0.301 86 V C -1.055 174.539 176.094 -0.834 0.000 1.082 86 V CA -0.884 60.998 62.300 -0.697 0.000 0.899 86 V CB 1.935 33.188 31.823 -0.950 0.000 1.014 86 V HN 0.761 nan 8.190 nan 0.000 0.429 87 D N 3.612 123.710 120.400 -0.504 0.000 2.185 87 D HA 0.674 5.314 4.640 0.000 0.000 0.247 87 D C -0.860 175.099 176.300 -0.567 0.000 1.027 87 D CA -0.455 53.293 54.000 -0.421 0.000 0.861 87 D CB 1.828 42.586 40.800 -0.070 0.000 1.202 87 D HN 0.182 nan 8.370 nan 0.000 0.453 88 F N 0.036 119.844 119.950 -0.237 0.000 2.523 88 F HA 0.428 4.955 4.527 0.000 0.000 0.329 88 F C 0.141 175.843 175.800 -0.163 0.000 1.061 88 F CA -1.475 56.465 58.000 -0.099 0.000 0.967 88 F CB 1.375 40.391 39.000 0.028 0.000 1.218 88 F HN 0.229 nan 8.300 nan 0.000 0.480 89 F N 1.805 121.794 119.950 0.065 0.000 2.405 89 F HA 0.499 5.026 4.527 0.000 0.000 0.355 89 F C -0.373 175.484 175.800 0.096 0.000 1.121 89 F CA -0.982 57.053 58.000 0.058 0.000 1.112 89 F CB 0.968 40.048 39.000 0.133 0.000 1.126 89 F HN 0.044 nan 8.300 nan 0.000 0.481 90 V N 8.145 128.258 119.914 0.332 0.000 2.313 90 V HA 0.051 4.171 4.120 0.000 0.000 0.252 90 V C 0.349 176.331 176.094 -0.186 0.000 1.112 90 V CA -0.407 61.936 62.300 0.071 0.000 0.984 90 V CB -0.082 31.821 31.823 0.133 0.000 1.157 90 V HN 0.515 nan 8.190 nan 0.000 0.493 91 L N 2.167 123.212 121.223 -0.297 0.000 2.439 91 L HA 0.564 4.904 4.340 0.000 0.000 0.269 91 L C 0.785 177.556 176.870 -0.164 0.000 1.179 91 L CA 0.357 54.969 54.840 -0.380 0.000 0.828 91 L CB 0.600 42.489 42.059 -0.284 0.000 1.106 91 L HN 0.438 nan 8.230 nan 0.000 0.467 92 S N 0.216 115.840 115.700 -0.128 0.000 3.600 92 S HA 0.203 4.673 4.470 0.000 0.000 0.179 92 S C -0.620 173.958 174.600 -0.036 0.000 0.816 92 S CA 0.290 58.467 58.200 -0.039 0.000 0.916 92 S CB 0.266 63.490 63.200 0.040 0.000 1.164 92 S HN 0.978 nan 8.310 nan 0.000 0.709 93 D N 0.855 121.242 120.400 -0.021 0.000 2.481 93 D HA 0.641 5.281 4.640 0.000 0.000 0.244 93 D C 0.272 176.560 176.300 -0.021 0.000 1.057 93 D CA -0.556 53.435 54.000 -0.015 0.000 0.848 93 D CB 0.979 41.782 40.800 0.004 0.000 1.388 93 D HN 0.189 nan 8.370 nan 0.000 0.475 94 E N 0.131 120.319 120.200 -0.019 0.000 3.715 94 E HA -0.223 4.127 4.350 0.000 0.000 0.433 94 E C -2.029 174.562 176.600 -0.015 0.000 1.656 94 E CA 1.623 58.014 56.400 -0.015 0.000 1.739 94 E CB -2.238 27.458 29.700 -0.006 0.000 1.507 94 E HN 0.600 nan 8.360 nan 0.000 0.385 95 P HA -0.122 nan 4.420 nan 0.000 0.122 95 P C -1.471 175.839 177.300 0.017 0.000 0.858 95 P CA 0.977 64.085 63.100 0.013 0.000 1.002 95 P CB -0.140 31.572 31.700 0.020 0.000 1.539 96 V N 2.599 122.531 119.914 0.031 0.000 2.859 96 V HA 0.102 4.222 4.120 0.000 0.000 0.257 96 V C -0.183 175.945 176.094 0.056 0.000 1.691 96 V CA -0.624 61.714 62.300 0.064 0.000 0.901 96 V CB 2.093 33.913 31.823 -0.004 0.000 1.246 96 V HN 0.277 nan 8.190 nan 0.000 0.466 97 E N 4.790 125.039 120.200 0.082 0.000 2.214 97 E HA 0.894 5.244 4.350 0.000 0.000 0.274 97 E C -0.417 176.181 176.600 -0.005 0.000 0.977 97 E CA -0.676 55.728 56.400 0.007 0.000 0.827 97 E CB 2.216 31.897 29.700 -0.032 0.000 1.130 97 E HN 0.716 nan 8.360 nan 0.000 0.394 98 M N -0.419 119.129 119.600 -0.086 0.000 2.682 98 M HA 0.402 4.882 4.480 0.000 0.000 0.272 98 M C -1.874 174.331 176.300 -0.158 0.000 1.232 98 M CA -0.925 54.330 55.300 -0.075 0.000 0.849 98 M CB 1.353 33.980 32.600 0.045 0.000 1.695 98 M HN 0.275 nan 8.290 nan 0.000 0.481 99 Y N 1.111 121.457 120.300 0.076 0.000 2.383 99 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 99 Y C -0.341 175.551 175.900 -0.014 0.000 0.986 99 Y CA -0.506 57.630 58.100 0.060 0.000 1.175 99 Y CB 1.371 39.899 38.460 0.114 0.000 1.152 99 Y HN 0.440 nan 8.280 nan 0.000 0.511 100 V N 7.017 126.969 119.914 0.063 0.000 2.394 100 V HA 0.305 4.425 4.120 0.000 0.000 0.282 100 V C -2.017 173.983 176.094 -0.157 0.000 1.031 100 V CA -2.358 59.890 62.300 -0.087 0.000 0.881 100 V CB 1.247 33.041 31.823 -0.048 0.000 0.982 100 V HN 0.584 nan 8.190 nan 0.000 0.451 101 P HA 0.114 nan 4.420 nan 0.000 0.266 101 P C 0.241 177.520 177.300 -0.035 0.000 1.195 101 P CA 0.078 62.981 63.100 -0.328 0.000 0.768 101 P CB 1.259 32.622 31.700 -0.562 0.000 0.838 102 L N 1.625 122.873 121.223 0.041 0.000 2.584 102 L HA 0.174 4.514 4.340 0.000 0.000 0.153 102 L C 1.869 178.849 176.870 0.184 0.000 1.336 102 L CA 0.309 55.209 54.840 0.100 0.000 2.295 102 L CB -0.587 41.529 42.059 0.094 0.000 2.581 102 L HN 0.452 nan 8.230 nan 0.000 0.640 103 R N -1.811 118.804 120.500 0.190 0.000 2.787 103 R HA 0.307 4.647 4.340 0.000 0.000 0.097 103 R C 0.034 176.471 176.300 0.228 0.000 0.862 103 R CA 0.171 56.409 56.100 0.230 0.000 0.681 103 R CB -0.042 30.453 30.300 0.325 0.000 0.589 103 R HN 0.433 nan 8.270 nan 0.000 0.348 104 F N -0.800 119.163 119.950 0.022 0.000 2.961 104 F HA 0.268 4.795 4.527 0.000 0.000 0.424 104 F C -0.531 175.275 175.800 0.010 0.000 0.965 104 F CA -0.309 57.691 58.000 -0.000 0.000 0.868 104 F CB 0.709 39.686 39.000 -0.039 0.000 1.461 104 F HN 0.170 nan 8.300 nan 0.000 0.535 105 V N 2.731 122.711 119.914 0.109 0.000 2.872 105 V HA 0.200 4.320 4.120 0.000 0.000 0.302 105 V C 1.124 177.206 176.094 -0.020 0.000 1.166 105 V CA 2.422 64.725 62.300 0.006 0.000 1.298 105 V CB 0.577 32.439 31.823 0.065 0.000 0.894 105 V HN 0.815 nan 8.190 nan 0.000 0.509 106 G N 3.167 111.924 108.800 -0.072 0.000 2.132 106 G HA2 -0.306 3.654 3.960 0.000 0.000 0.234 106 G HA3 -0.306 3.654 3.960 0.000 0.000 0.234 106 G C 0.611 175.449 174.900 -0.103 0.000 0.989 106 G CA 1.060 46.127 45.100 -0.056 0.000 0.676 106 G HN 1.624 nan 8.290 nan 0.000 0.522 107 T N -0.429 113.977 114.554 -0.247 0.000 2.399 107 T HA -0.131 4.219 4.350 0.000 0.000 0.242 107 T C -1.028 173.560 174.700 -0.188 0.000 1.348 107 T CA 1.682 63.534 62.100 -0.413 0.000 1.200 107 T CB -1.559 66.823 68.868 -0.810 0.000 0.862 107 T HN 0.436 nan 8.240 nan 0.000 0.404 108 P HA 0.758 nan 4.420 nan 0.000 0.251 108 P C -0.727 176.542 177.300 -0.051 0.000 1.718 108 P CA -0.045 63.008 63.100 -0.078 0.000 1.119 108 P CB 0.390 32.048 31.700 -0.070 0.000 1.762 109 A N 1.245 124.045 122.820 -0.032 0.000 2.330 109 A HA 0.657 4.977 4.320 0.000 0.000 0.294 109 A C 0.024 177.607 177.584 -0.000 0.000 1.004 109 A CA -0.102 51.926 52.037 -0.016 0.000 0.569 109 A CB 0.001 18.988 19.000 -0.023 0.000 1.464 109 A HN 0.637 nan 8.150 nan 0.000 0.565 110 G N -2.075 106.728 108.800 0.006 0.000 2.245 110 G HA2 0.319 4.279 3.960 0.000 0.000 0.130 110 G HA3 0.319 4.279 3.960 0.000 0.000 0.130 110 G C 0.639 175.548 174.900 0.015 0.000 1.040 110 G CA 0.808 45.917 45.100 0.015 0.000 0.713 110 G HN 2.261 nan 8.290 nan 0.000 0.488 111 V N -0.369 119.551 119.914 0.011 0.000 3.069 111 V HA -0.339 3.781 4.120 0.000 0.000 0.176 111 V C 2.462 178.562 176.094 0.010 0.000 0.580 111 V CA 2.220 64.526 62.300 0.010 0.000 1.217 111 V CB -1.586 30.245 31.823 0.013 0.000 1.321 111 V HN 2.080 nan 8.190 nan 0.000 1.136 112 R N 0.869 121.375 120.500 0.009 0.000 2.863 112 R HA -0.298 4.042 4.340 0.000 0.000 0.143 112 R C 0.656 176.961 176.300 0.009 0.000 0.593 112 R CA 2.512 58.617 56.100 0.008 0.000 0.673 112 R CB -1.511 28.791 30.300 0.004 0.000 0.544 112 R HN 2.038 nan 8.270 nan 0.000 0.462 113 A N 1.498 124.323 122.820 0.009 0.000 2.515 113 A HA 0.469 4.789 4.320 0.000 0.000 0.263 113 A C 1.273 178.863 177.584 0.010 0.000 1.096 113 A CA 0.842 52.884 52.037 0.008 0.000 0.769 113 A CB -0.287 18.718 19.000 0.008 0.000 1.040 113 A HN 1.232 nan 8.150 nan 0.000 0.505 114 G N 2.177 110.983 108.800 0.010 0.000 2.668 114 G HA2 0.362 4.322 3.960 0.000 0.000 0.266 114 G HA3 0.362 4.322 3.960 0.000 0.000 0.266 114 G C 1.296 176.204 174.900 0.013 0.000 1.328 114 G CA 0.457 45.563 45.100 0.010 0.000 0.911 114 G HN 3.094 nan 8.290 nan 0.000 0.567 115 G N -2.953 105.855 108.800 0.013 0.000 2.750 115 G HA2 0.363 4.324 3.960 0.000 0.000 0.228 115 G HA3 0.363 4.324 3.960 0.000 0.000 0.228 115 G C 0.200 175.111 174.900 0.017 0.000 1.367 115 G CA 0.804 45.913 45.100 0.015 0.000 0.871 115 G HN 2.374 nan 8.290 nan 0.000 0.560 116 V N -0.347 119.579 119.914 0.020 0.000 3.264 116 V HA 0.626 4.746 4.120 0.000 0.000 0.294 116 V C 0.216 176.328 176.094 0.029 0.000 1.429 116 V CA 0.042 62.356 62.300 0.023 0.000 1.053 116 V CB 1.715 33.549 31.823 0.019 0.000 1.128 116 V HN 2.086 nan 8.190 nan 0.000 0.452 117 L N 2.443 123.687 121.223 0.036 0.000 2.472 117 L HA 0.473 4.813 4.340 0.000 0.000 0.273 117 L C 0.059 176.948 176.870 0.032 0.000 1.254 117 L CA 0.723 55.589 54.840 0.044 0.000 0.823 117 L CB -0.039 42.054 42.059 0.058 0.000 1.096 117 L HN 0.829 nan 8.230 nan 0.000 0.521 118 Q N -0.914 118.907 119.800 0.035 0.000 3.693 118 Q HA 0.192 4.532 4.340 0.000 0.000 0.226 118 Q C -0.974 175.041 176.000 0.025 0.000 0.757 118 Q CA -0.051 55.766 55.803 0.024 0.000 0.891 118 Q CB -1.012 27.742 28.738 0.027 0.000 1.561 118 Q HN 0.902 nan 8.270 nan 0.000 0.390 119 E N 1.990 122.200 120.200 0.017 0.000 2.778 119 E HA 0.060 4.410 4.350 0.000 0.000 0.318 119 E C 1.031 177.628 176.600 -0.004 0.000 1.309 119 E CA -0.024 56.384 56.400 0.013 0.000 1.419 119 E CB -0.064 29.630 29.700 -0.010 0.000 1.150 119 E HN 0.619 nan 8.360 nan 0.000 0.492 120 I N 0.716 121.285 120.570 -0.002 0.000 2.104 120 I HA -0.223 3.947 4.170 0.000 0.000 0.218 120 I C 0.977 177.044 176.117 -0.083 0.000 1.048 120 I CA 0.936 62.200 61.300 -0.060 0.000 1.344 120 I CB 0.175 38.142 38.000 -0.056 0.000 1.116 120 I HN 0.392 nan 8.210 nan 0.000 0.392 121 H N 2.722 121.803 119.070 0.019 0.000 3.775 121 H HA 0.034 4.590 4.556 0.000 0.000 0.200 121 H C 0.982 176.329 175.328 0.032 0.000 1.655 121 H CA 0.218 56.283 56.048 0.027 0.000 1.359 121 H CB -0.522 29.262 29.762 0.038 0.000 1.643 121 H HN 0.459 nan 8.280 nan 0.000 0.706 122 R N -0.769 119.782 120.500 0.086 0.000 2.395 122 R HA -0.011 4.329 4.340 0.000 0.000 0.203 122 R C -0.631 175.729 176.300 0.099 0.000 1.076 122 R CA 0.536 56.681 56.100 0.075 0.000 1.059 122 R CB 0.157 30.475 30.300 0.031 0.000 0.860 122 R HN 0.115 nan 8.270 nan 0.000 0.476 123 D N -0.611 119.870 120.400 0.136 0.000 2.636 123 D HA 0.504 5.144 4.640 0.000 0.000 0.275 123 D C -1.324 175.111 176.300 0.225 0.000 1.130 123 D CA -0.748 53.352 54.000 0.166 0.000 1.031 123 D CB 1.492 42.383 40.800 0.152 0.000 1.451 123 D HN 0.001 nan 8.370 nan 0.000 0.505 124 I N 0.763 121.504 120.570 0.286 0.000 2.715 124 I HA 0.253 4.423 4.170 0.000 0.000 0.288 124 I C -2.152 174.057 176.117 0.152 0.000 1.371 124 I CA -0.668 60.759 61.300 0.212 0.000 1.056 124 I CB 1.631 39.676 38.000 0.075 0.000 1.339 124 I HN 0.220 nan 8.210 nan 0.000 0.425 125 L N 9.546 130.807 121.223 0.063 0.000 2.385 125 L HA 0.702 5.042 4.340 0.000 0.000 0.281 125 L C -0.751 176.049 176.870 -0.116 0.000 1.106 125 L CA 0.183 54.898 54.840 -0.208 0.000 0.856 125 L CB 0.227 42.165 42.059 -0.202 0.000 1.186 125 L HN 0.481 nan 8.230 nan 0.000 0.453 126 V N 2.281 122.122 119.914 -0.122 0.000 3.114 126 V HA 0.647 4.767 4.120 0.000 0.000 0.308 126 V C -0.626 175.431 176.094 -0.061 0.000 1.168 126 V CA -1.129 61.130 62.300 -0.069 0.000 1.015 126 V CB 1.661 33.457 31.823 -0.044 0.000 1.050 126 V HN 0.791 nan 8.190 nan 0.000 0.433 127 K N 1.260 121.637 120.400 -0.038 0.000 2.123 127 K HA 0.906 5.226 4.320 0.000 0.000 0.248 127 K C -1.093 175.497 176.600 -0.018 0.000 0.969 127 K CA -0.197 56.077 56.287 -0.022 0.000 0.882 127 K CB 2.080 34.572 32.500 -0.014 0.000 1.080 127 K HN 0.950 nan 8.250 nan 0.000 0.441 128 V N 0.458 120.366 119.914 -0.011 0.000 3.583 128 V HA 0.350 4.470 4.120 0.000 0.000 0.319 128 V C -1.929 174.159 176.094 -0.010 0.000 1.768 128 V CA -0.015 62.278 62.300 -0.012 0.000 0.917 128 V CB 1.488 33.302 31.823 -0.014 0.000 0.935 128 V HN 1.091 nan 8.190 nan 0.000 0.482 129 S N -0.487 115.206 115.700 -0.012 0.000 2.618 129 S HA 0.677 5.147 4.470 0.000 0.000 0.277 129 S C -2.657 171.933 174.600 -0.017 0.000 1.138 129 S CA -0.945 57.245 58.200 -0.015 0.000 0.844 129 S CB 1.753 64.944 63.200 -0.015 0.000 1.127 129 S HN 0.502 nan 8.310 nan 0.000 0.474 130 P HA 0.010 nan 4.420 nan 0.000 0.220 130 P C 1.460 178.748 177.300 -0.020 0.000 1.148 130 P CA 0.620 63.704 63.100 -0.027 0.000 0.803 130 P CB 0.155 31.831 31.700 -0.040 0.000 0.782 131 R N -0.479 120.009 120.500 -0.020 0.000 2.057 131 R HA 0.073 4.413 4.340 0.000 0.000 0.224 131 R C 0.639 176.927 176.300 -0.019 0.000 1.136 131 R CA 0.909 56.997 56.100 -0.021 0.000 0.968 131 R CB -1.076 29.211 30.300 -0.020 0.000 0.863 131 R HN 0.144 nan 8.270 nan 0.000 0.433 132 N N 1.117 119.806 118.700 -0.018 0.000 2.457 132 N HA 0.142 4.882 4.740 0.000 0.000 0.250 132 N C -1.416 174.086 175.510 -0.012 0.000 0.982 132 N CA -0.165 52.874 53.050 -0.018 0.000 0.941 132 N CB 0.677 39.151 38.487 -0.021 0.000 1.120 132 N HN -0.045 nan 8.380 nan 0.000 0.505 133 I N 5.011 125.577 120.570 -0.007 0.000 2.521 133 I HA 0.277 4.447 4.170 0.000 0.000 0.277 133 I C -2.079 174.040 176.117 0.004 0.000 1.054 133 I CA -1.776 59.529 61.300 0.008 0.000 1.117 133 I CB 1.736 39.758 38.000 0.036 0.000 1.217 133 I HN 0.322 nan 8.210 nan 0.000 0.469 134 P HA -0.133 nan 4.420 nan 0.000 0.148 134 P C -0.177 177.096 177.300 -0.046 0.000 0.993 134 P CA 0.228 63.297 63.100 -0.053 0.000 1.195 134 P CB -0.497 31.168 31.700 -0.059 0.000 1.599 135 E N 4.282 124.472 120.200 -0.016 0.000 2.752 135 E HA -0.092 4.258 4.350 0.000 0.000 0.241 135 E C 0.184 176.779 176.600 -0.008 0.000 1.016 135 E CA -0.606 55.845 56.400 0.085 0.000 0.952 135 E CB -0.559 29.193 29.700 0.087 0.000 0.921 135 E HN 0.358 nan 8.360 nan 0.000 0.515 136 F N 1.428 121.400 119.950 0.037 0.000 1.941 136 F HA -0.264 4.263 4.527 0.000 0.000 0.279 136 F C -1.556 174.244 175.800 0.000 0.000 1.057 136 F CA 0.006 58.006 58.000 0.000 0.000 0.926 136 F CB -0.899 38.128 39.000 0.045 0.000 1.448 136 F HN 0.492 nan 8.300 nan 0.000 0.734 137 I N 5.893 126.516 120.570 0.089 0.000 2.330 137 I HA 0.167 4.337 4.170 0.000 0.000 0.289 137 I C 0.101 176.296 176.117 0.130 0.000 1.001 137 I CA -0.983 60.309 61.300 -0.014 0.000 1.193 137 I CB 1.159 39.150 38.000 -0.016 0.000 1.345 137 I HN 0.690 nan 8.210 nan 0.000 0.461 138 E N 6.215 126.469 120.200 0.090 0.000 3.231 138 E HA -0.138 4.212 4.350 0.000 0.000 0.271 138 E C 0.540 177.217 176.600 0.128 0.000 0.877 138 E CA 0.235 56.733 56.400 0.162 0.000 0.973 138 E CB 0.660 30.402 29.700 0.069 0.000 0.922 138 E HN 0.399 nan 8.360 nan 0.000 0.532 139 V N 2.444 122.449 119.914 0.152 0.000 3.380 139 V HA -0.139 3.981 4.120 0.000 0.000 0.268 139 V C 0.100 176.237 176.094 0.071 0.000 1.168 139 V CA 1.454 63.823 62.300 0.116 0.000 1.156 139 V CB -1.121 30.793 31.823 0.151 0.000 0.785 139 V HN 0.796 nan 8.190 nan 0.000 0.487 140 D N -1.217 119.219 120.400 0.060 0.000 4.121 140 D HA -0.183 4.457 4.640 0.000 0.000 0.291 140 D C 0.251 176.566 176.300 0.025 0.000 2.247 140 D CA 1.092 55.111 54.000 0.032 0.000 1.125 140 D CB -0.717 40.087 40.800 0.006 0.000 1.032 140 D HN 0.151 nan 8.370 nan 0.000 1.224 141 V N -0.487 119.436 119.914 0.015 0.000 3.289 141 V HA 0.074 4.194 4.120 0.000 0.000 0.267 141 V C 1.600 177.705 176.094 0.018 0.000 1.484 141 V CA 1.659 63.968 62.300 0.015 0.000 1.484 141 V CB 0.215 32.047 31.823 0.016 0.000 1.018 141 V HN 0.808 nan 8.190 nan 0.000 0.530 142 S N -0.936 114.773 115.700 0.015 0.000 3.053 142 S HA 0.343 4.813 4.470 0.000 0.000 0.255 142 S C 0.740 175.349 174.600 0.015 0.000 0.976 142 S CA 0.054 58.263 58.200 0.014 0.000 1.159 142 S CB 0.616 63.819 63.200 0.005 0.000 1.110 142 S HN 1.096 nan 8.310 nan 0.000 0.633 143 G N 2.228 111.039 108.800 0.018 0.000 2.542 143 G HA2 0.392 4.352 3.960 0.000 0.000 0.211 143 G HA3 0.392 4.352 3.960 0.000 0.000 0.211 143 G C 0.270 175.184 174.900 0.023 0.000 1.702 143 G CA -0.621 44.490 45.100 0.019 0.000 0.935 143 G HN 0.457 nan 8.290 nan 0.000 0.509 144 L N 1.413 122.653 121.223 0.029 0.000 2.769 144 L HA -0.022 4.318 4.340 0.000 0.000 0.293 144 L C 0.377 177.266 176.870 0.032 0.000 1.224 144 L CA 0.508 55.368 54.840 0.033 0.000 0.906 144 L CB 0.322 42.409 42.059 0.046 0.000 1.193 144 L HN 0.422 nan 8.230 nan 0.000 0.488 145 E N 6.422 126.639 120.200 0.028 0.000 2.266 145 E HA 0.286 4.636 4.350 0.000 0.000 0.268 145 E C -0.691 175.925 176.600 0.027 0.000 0.879 145 E CA -0.844 55.572 56.400 0.027 0.000 0.762 145 E CB 1.422 31.135 29.700 0.022 0.000 1.199 145 E HN 0.415 nan 8.360 nan 0.000 0.422 146 I N 2.715 123.302 120.570 0.028 0.000 8.325 146 I HA -0.246 3.924 4.170 0.000 0.000 0.126 146 I C 0.650 176.784 176.117 0.029 0.000 1.788 146 I CA 1.949 63.265 61.300 0.027 0.000 2.146 146 I CB -1.807 36.206 38.000 0.022 0.000 3.690 146 I HN 0.939 nan 8.210 nan 0.000 0.201 147 G N 3.917 112.736 108.800 0.032 0.000 2.145 147 G HA2 -0.135 3.825 3.960 0.000 0.000 0.176 147 G HA3 -0.135 3.825 3.960 0.000 0.000 0.176 147 G C -0.042 174.884 174.900 0.044 0.000 1.013 147 G CA 0.039 45.159 45.100 0.034 0.000 0.689 147 G HN 0.720 nan 8.290 nan 0.000 0.506 148 D N 0.049 120.479 120.400 0.048 0.000 2.348 148 D HA 0.643 5.283 4.640 0.000 0.000 0.249 148 D C 0.227 176.568 176.300 0.068 0.000 1.110 148 D CA 0.551 54.588 54.000 0.061 0.000 0.967 148 D CB 1.721 42.552 40.800 0.053 0.000 1.139 148 D HN 0.333 nan 8.370 nan 0.000 0.466 149 S N 0.598 116.349 115.700 0.084 0.000 2.481 149 S HA 0.117 4.587 4.470 0.000 0.000 0.262 149 S C 1.005 175.645 174.600 0.067 0.000 1.061 149 S CA -0.643 57.605 58.200 0.079 0.000 1.039 149 S CB -0.035 63.217 63.200 0.087 0.000 1.170 149 S HN 0.505 nan 8.310 nan 0.000 0.437 150 L N 4.741 125.961 121.223 -0.006 0.000 2.324 150 L HA -0.324 4.016 4.340 0.000 0.000 0.237 150 L C 1.143 177.869 176.870 -0.240 0.000 1.137 150 L CA 2.306 57.081 54.840 -0.107 0.000 0.855 150 L CB -1.567 40.447 42.059 -0.075 0.000 0.961 150 L HN 1.103 nan 8.230 nan 0.000 0.446 151 H N -2.217 116.850 119.070 -0.005 0.000 3.937 151 H HA -0.159 4.397 4.556 0.000 0.000 0.250 151 H C 0.374 175.697 175.328 -0.007 0.000 0.600 151 H CA -0.180 55.865 56.048 -0.004 0.000 0.716 151 H CB -0.783 28.980 29.762 0.002 0.000 1.183 151 H HN 0.863 nan 8.280 nan 0.000 0.290 152 A N 2.084 125.050 122.820 0.244 0.000 5.823 152 A HA -0.276 4.044 4.320 0.000 0.000 0.797 152 A C 1.514 179.138 177.584 0.067 0.000 1.861 152 A CA 2.014 54.147 52.037 0.161 0.000 2.626 152 A CB -1.599 17.533 19.000 0.220 0.000 1.531 152 A HN 1.744 nan 8.150 nan 0.000 0.853 153 S N -0.899 114.831 115.700 0.050 0.000 2.710 153 S HA 0.095 4.565 4.470 0.000 0.000 0.224 153 S C 0.914 175.522 174.600 0.013 0.000 0.948 153 S CA 1.002 59.211 58.200 0.014 0.000 0.949 153 S CB -0.622 62.584 63.200 0.011 0.000 0.778 153 S HN 0.616 nan 8.310 nan 0.000 0.498 154 D N 1.173 121.596 120.400 0.037 0.000 2.358 154 D HA 0.071 4.711 4.640 0.000 0.000 0.241 154 D C 0.774 177.054 176.300 -0.035 0.000 1.094 154 D CA 0.416 54.437 54.000 0.035 0.000 0.907 154 D CB -0.032 40.858 40.800 0.151 0.000 0.893 154 D HN 0.471 nan 8.370 nan 0.000 0.528 155 L N 0.294 121.485 121.223 -0.053 0.000 2.741 155 L HA 0.107 4.447 4.340 0.000 0.000 0.237 155 L C 1.259 178.105 176.870 -0.039 0.000 1.178 155 L CA -0.392 54.411 54.840 -0.062 0.000 0.973 155 L CB -0.396 41.617 42.059 -0.076 0.000 1.255 155 L HN -0.028 nan 8.230 nan 0.000 0.498 156 K N -0.343 120.040 120.400 -0.028 0.000 2.102 156 K HA -0.350 3.970 4.320 0.000 0.000 0.126 156 K C 0.499 177.078 176.600 -0.035 0.000 1.412 156 K CA 1.429 57.700 56.287 -0.027 0.000 0.569 156 K CB -0.921 31.562 32.500 -0.029 0.000 0.531 156 K HN 0.015 nan 8.250 nan 0.000 0.961 157 L N -4.161 117.036 121.223 -0.045 0.000 1.864 157 L HA -0.096 4.244 4.340 0.000 0.000 0.494 157 L C -2.170 174.670 176.870 -0.051 0.000 0.738 157 L CA 1.483 56.291 54.840 -0.054 0.000 2.878 157 L CB -2.830 39.201 42.059 -0.047 0.000 0.911 157 L HN 0.733 nan 8.230 nan 0.000 0.676 158 P HA -0.063 nan 4.420 nan 0.000 0.275 158 P C -1.654 175.622 177.300 -0.040 0.000 1.227 158 P CA 0.069 63.149 63.100 -0.034 0.000 0.808 158 P CB -0.025 31.659 31.700 -0.027 0.000 0.858 159 P HA -0.114 nan 4.420 nan 0.000 0.203 159 P C 1.446 178.732 177.300 -0.024 0.000 1.211 159 P CA 1.464 64.549 63.100 -0.026 0.000 0.913 159 P CB -0.735 30.951 31.700 -0.023 0.000 0.745 160 G N 1.112 109.899 108.800 -0.023 0.000 2.843 160 G HA2 -0.320 3.640 3.960 0.000 0.000 0.232 160 G HA3 -0.320 3.640 3.960 0.000 0.000 0.232 160 G C 0.583 175.471 174.900 -0.021 0.000 1.186 160 G CA 1.823 46.911 45.100 -0.020 0.000 0.766 160 G HN 0.340 nan 8.290 nan 0.000 0.647 161 V N 1.439 121.337 119.914 -0.026 0.000 3.319 161 V HA -0.169 3.951 4.120 0.000 0.000 0.278 161 V C 1.277 177.357 176.094 -0.022 0.000 1.349 161 V CA 1.600 63.884 62.300 -0.027 0.000 1.385 161 V CB -0.082 31.721 31.823 -0.032 0.000 0.773 161 V HN 0.640 nan 8.190 nan 0.000 0.376 162 E N 3.704 123.891 120.200 -0.022 0.000 2.413 162 E HA 0.204 4.554 4.350 0.000 0.000 0.203 162 E C 0.325 176.913 176.600 -0.020 0.000 0.957 162 E CA -0.388 56.001 56.400 -0.018 0.000 0.950 162 E CB 0.390 30.080 29.700 -0.016 0.000 0.957 162 E HN 0.565 nan 8.360 nan 0.000 0.497 163 L N 0.695 121.903 121.223 -0.025 0.000 2.932 163 L HA -0.224 4.116 4.340 0.000 0.000 0.604 163 L C 0.610 177.465 176.870 -0.026 0.000 1.002 163 L CA 0.671 55.495 54.840 -0.027 0.000 1.316 163 L CB -1.480 40.566 42.059 -0.022 0.000 1.668 163 L HN 0.220 nan 8.230 nan 0.000 0.803 164 A N 2.901 125.700 122.820 -0.034 0.000 2.252 164 A HA 0.243 4.563 4.320 0.000 0.000 0.213 164 A C 1.351 178.921 177.584 -0.023 0.000 1.188 164 A CA 0.965 52.984 52.037 -0.031 0.000 0.863 164 A CB 0.550 19.521 19.000 -0.048 0.000 0.893 164 A HN 0.573 nan 8.150 nan 0.000 0.495 165 V N -0.071 119.828 119.914 -0.025 0.000 2.205 165 V HA 0.152 4.272 4.120 0.000 0.000 0.160 165 V C 0.813 176.899 176.094 -0.014 0.000 0.831 165 V CA 1.829 64.117 62.300 -0.019 0.000 1.186 165 V CB 0.652 32.448 31.823 -0.045 0.000 0.727 165 V HN 0.664 nan 8.190 nan 0.000 0.457 166 S N -2.073 113.613 115.700 -0.024 0.000 2.542 166 S HA 0.487 4.957 4.470 0.000 0.000 0.276 166 S C -2.272 172.322 174.600 -0.011 0.000 1.148 166 S CA -0.335 57.858 58.200 -0.011 0.000 0.886 166 S CB 1.523 64.722 63.200 -0.001 0.000 1.109 166 S HN 0.399 nan 8.310 nan 0.000 0.458 167 P HA -0.137 nan 4.420 nan 0.000 0.218 167 P C 0.684 178.000 177.300 0.025 0.000 1.152 167 P CA 1.496 64.605 63.100 0.016 0.000 0.857 167 P CB 0.206 31.916 31.700 0.017 0.000 0.787 168 E N -0.840 119.371 120.200 0.018 0.000 2.014 168 E HA -0.051 4.299 4.350 0.000 0.000 0.190 168 E C 0.561 177.170 176.600 0.015 0.000 0.980 168 E CA 0.269 56.685 56.400 0.026 0.000 0.807 168 E CB -0.931 28.784 29.700 0.025 0.000 0.770 168 E HN 0.102 nan 8.360 nan 0.000 0.451 169 E N 1.143 121.336 120.200 -0.011 0.000 2.396 169 E HA -0.160 4.190 4.350 0.000 0.000 0.348 169 E C -1.069 175.499 176.600 -0.053 0.000 0.669 169 E CA 0.628 56.991 56.400 -0.062 0.000 1.277 169 E CB -0.100 29.495 29.700 -0.174 0.000 0.570 169 E HN -0.013 nan 8.360 nan 0.000 0.433 170 T N 4.984 119.554 114.554 0.027 0.000 2.902 170 T HA 0.641 4.991 4.350 0.000 0.000 0.283 170 T C -0.321 174.483 174.700 0.173 0.000 1.009 170 T CA -0.666 61.482 62.100 0.079 0.000 1.051 170 T CB 0.996 69.919 68.868 0.092 0.000 0.999 170 T HN 0.392 nan 8.240 nan 0.000 0.474 171 I N 2.262 122.902 120.570 0.116 0.000 2.627 171 I HA 0.559 4.729 4.170 0.000 0.000 0.288 171 I C -1.425 174.738 176.117 0.078 0.000 1.202 171 I CA -0.299 61.082 61.300 0.134 0.000 1.050 171 I CB 0.921 39.004 38.000 0.139 0.000 1.264 171 I HN 0.947 nan 8.210 nan 0.000 0.429 172 A N 4.994 127.857 122.820 0.072 0.000 1.632 172 A HA 0.480 4.800 4.320 0.000 0.000 0.468 172 A C -0.150 177.464 177.584 0.050 0.000 0.151 172 A CA 0.243 52.313 52.037 0.055 0.000 0.365 172 A CB -1.344 17.684 19.000 0.048 0.000 2.623 172 A HN 1.520 nan 8.150 nan 0.000 0.447 173 A N 1.375 124.221 122.820 0.043 0.000 1.999 173 A HA 0.552 4.872 4.320 0.000 0.000 0.200 173 A C 1.481 179.084 177.584 0.031 0.000 1.363 173 A CA 1.284 53.343 52.037 0.036 0.000 0.844 173 A CB -0.362 18.656 19.000 0.030 0.000 0.954 173 A HN 2.123 nan 8.150 nan 0.000 0.481 174 V N 0.654 120.587 119.914 0.032 0.000 4.075 174 V HA -0.265 3.855 4.120 0.000 0.000 0.218 174 V C 1.020 177.129 176.094 0.024 0.000 0.527 174 V CA 0.439 62.757 62.300 0.030 0.000 0.911 174 V CB -3.191 28.650 31.823 0.030 0.000 0.963 174 V HN 1.111 nan 8.190 nan 0.000 1.147 175 V N -1.004 118.923 119.914 0.022 0.000 3.230 175 V HA 0.210 4.330 4.120 0.000 0.000 0.302 175 V C -0.195 175.909 176.094 0.016 0.000 1.158 175 V CA -0.311 61.999 62.300 0.018 0.000 1.279 175 V CB -0.048 31.785 31.823 0.016 0.000 0.983 175 V HN 0.464 nan 8.190 nan 0.000 0.506 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.107 63.100 0.012 0.000 0.800 176 P CB 0.000 31.707 31.700 0.011 0.000 0.726