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 1vg9_1_H DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN QYXXXIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDLENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETEVE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.614 176.600 0.023 0.000 0.988 6 K CA 0.000 56.299 56.287 0.019 0.000 0.838 6 K CB 0.000 32.511 32.500 0.018 0.000 1.064 7 V N 2.228 122.158 119.914 0.026 0.000 2.525 7 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 7 V C -0.219 175.899 176.094 0.039 0.000 1.034 7 V CA -0.944 61.373 62.300 0.030 0.000 0.863 7 V CB 1.683 33.522 31.823 0.026 0.000 0.999 7 V HN 0.776 nan 8.190 nan 0.000 0.423 8 L N 6.285 127.535 121.223 0.045 0.000 2.265 8 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 8 L C -0.887 176.024 176.870 0.069 0.000 1.033 8 L CA -0.266 54.611 54.840 0.061 0.000 0.814 8 L CB 0.868 42.966 42.059 0.065 0.000 1.203 8 L HN 0.576 nan 8.230 nan 0.000 0.423 9 L N 5.410 126.682 121.223 0.081 0.000 2.289 9 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 9 L C -0.153 176.793 176.870 0.127 0.000 1.049 9 L CA -0.496 54.395 54.840 0.086 0.000 0.804 9 L CB 1.301 43.404 42.059 0.074 0.000 1.195 9 L HN 0.554 nan 8.230 nan 0.000 0.428 10 K N 3.191 123.666 120.400 0.126 0.000 2.253 10 K HA 0.538 4.858 4.320 -0.000 0.000 0.277 10 K C -1.306 175.396 176.600 0.170 0.000 1.053 10 K CA -0.468 55.926 56.287 0.179 0.000 0.892 10 K CB 1.174 33.723 32.500 0.082 0.000 1.102 10 K HN 0.402 nan 8.250 nan 0.000 0.469 11 V N 6.893 126.951 119.914 0.240 0.000 2.495 11 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 11 V C 0.092 176.324 176.094 0.229 0.000 1.031 11 V CA -0.877 61.539 62.300 0.194 0.000 0.871 11 V CB 1.227 33.167 31.823 0.194 0.000 0.988 11 V HN 0.766 nan 8.190 nan 0.000 0.432 12 I N 2.337 122.986 120.570 0.132 0.000 2.797 12 I HA 0.726 4.896 4.170 -0.000 0.000 0.307 12 I C -1.057 175.158 176.117 0.162 0.000 1.033 12 I CA -0.975 60.395 61.300 0.115 0.000 1.071 12 I CB 2.399 40.313 38.000 -0.143 0.000 1.255 12 I HN 0.441 nan 8.210 nan 0.000 0.445 13 I N 4.899 125.606 120.570 0.228 0.000 2.439 13 I HA 0.414 4.584 4.170 -0.000 0.000 0.283 13 I C -0.589 175.583 176.117 0.091 0.000 1.023 13 I CA -0.375 61.012 61.300 0.146 0.000 1.100 13 I CB 1.807 39.899 38.000 0.152 0.000 1.238 13 I HN 0.460 nan 8.210 nan 0.000 0.445 14 L N 5.218 126.452 121.223 0.018 0.000 2.332 14 L HA 0.972 5.312 4.340 -0.000 0.000 0.269 14 L C 0.442 177.090 176.870 -0.370 0.000 1.016 14 L CA -0.552 54.170 54.840 -0.195 0.000 0.809 14 L CB 1.964 44.012 42.059 -0.018 0.000 1.280 14 L HN 0.788 nan 8.230 nan 0.000 0.447 15 G N 0.290 108.537 108.800 -0.922 0.000 2.347 15 G HA2 0.030 3.990 3.960 -0.000 0.000 0.321 15 G HA3 0.030 3.990 3.960 -0.000 0.000 0.321 15 G C -1.901 172.610 174.900 -0.648 0.000 1.412 15 G CA -0.934 43.726 45.100 -0.733 0.000 0.990 15 G HN 0.419 nan 8.290 nan 0.000 0.637 16 D N 0.157 120.481 120.400 -0.126 0.000 2.361 16 D HA 0.467 5.107 4.640 -0.000 0.000 0.239 16 D C 1.031 177.318 176.300 -0.023 0.000 1.200 16 D CA 0.330 54.374 54.000 0.075 0.000 0.915 16 D CB 0.889 41.803 40.800 0.189 0.000 1.170 16 D HN 0.374 nan 8.370 nan 0.000 0.444 17 S N -0.441 115.253 115.700 -0.011 0.000 2.562 17 S HA 0.403 4.873 4.470 -0.000 0.000 0.281 17 S C 1.409 176.003 174.600 -0.010 0.000 1.333 17 S CA 0.309 58.486 58.200 -0.038 0.000 1.052 17 S CB 0.999 64.158 63.200 -0.069 0.000 0.884 17 S HN 0.693 nan 8.310 nan 0.000 0.506 18 G N 0.558 109.353 108.800 -0.007 0.000 2.225 18 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 18 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 18 G C 0.865 175.783 174.900 0.030 0.000 0.988 18 G CA 0.397 45.505 45.100 0.014 0.000 0.625 18 G HN 1.321 nan 8.290 nan 0.000 0.527 19 V N -1.680 118.251 119.914 0.028 0.000 2.809 19 V HA 0.484 4.604 4.120 -0.000 0.000 0.256 19 V C 1.901 178.012 176.094 0.029 0.000 1.080 19 V CA 1.756 64.079 62.300 0.038 0.000 1.102 19 V CB -0.397 31.455 31.823 0.048 0.000 0.705 19 V HN 2.358 nan 8.190 nan 0.000 0.475 20 G N 0.273 109.092 108.800 0.030 0.000 2.226 20 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.176 20 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.176 20 G C 0.380 175.310 174.900 0.051 0.000 1.042 20 G CA 0.271 45.402 45.100 0.053 0.000 0.732 20 G HN 0.488 nan 8.290 nan 0.000 0.494 21 K N -0.552 119.866 120.400 0.030 0.000 2.025 21 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 21 K C 2.566 179.209 176.600 0.071 0.000 1.049 21 K CA 1.775 58.089 56.287 0.045 0.000 0.933 21 K CB -0.191 32.315 32.500 0.010 0.000 0.714 21 K HN 0.319 nan 8.250 nan 0.000 0.438 22 T N 0.902 115.483 114.554 0.045 0.000 2.777 22 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 22 T C 2.114 176.836 174.700 0.037 0.000 1.040 22 T CA 1.429 63.551 62.100 0.036 0.000 1.141 22 T CB -0.152 68.719 68.868 0.005 0.000 0.868 22 T HN 0.119 nan 8.240 nan 0.000 0.444 23 S N 1.315 117.046 115.700 0.051 0.000 2.368 23 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 23 S C 2.044 176.723 174.600 0.131 0.000 1.030 23 S CA 0.831 59.087 58.200 0.093 0.000 0.999 23 S CB -0.487 62.833 63.200 0.200 0.000 0.844 23 S HN 0.343 nan 8.310 nan 0.000 0.459 24 L N 1.016 122.318 121.223 0.132 0.000 2.012 24 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 24 L C 2.605 179.546 176.870 0.119 0.000 1.073 24 L CA 1.520 56.452 54.840 0.154 0.000 0.748 24 L CB -0.488 41.686 42.059 0.190 0.000 0.891 24 L HN 0.401 nan 8.230 nan 0.000 0.431 25 M N 0.231 119.897 119.600 0.110 0.000 2.065 25 M HA -0.278 4.202 4.480 -0.000 0.000 0.259 25 M C 1.934 178.214 176.300 -0.033 0.000 1.071 25 M CA 2.201 57.523 55.300 0.037 0.000 1.109 25 M CB -0.361 32.286 32.600 0.079 0.000 1.313 25 M HN 0.270 nan 8.290 nan 0.000 0.408 26 N N -0.566 118.125 118.700 -0.015 0.000 2.205 26 N HA -0.263 4.477 4.740 -0.000 0.000 0.186 26 N C 1.780 177.270 175.510 -0.034 0.000 1.015 26 N CA 1.433 54.457 53.050 -0.044 0.000 0.862 26 N CB -0.163 38.298 38.487 -0.044 0.000 0.986 26 N HN 0.409 nan 8.380 nan 0.000 0.429 27 Q N 0.540 120.353 119.800 0.021 0.000 2.046 27 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 27 Q C 1.812 177.804 176.000 -0.014 0.000 0.975 27 Q CA 1.418 57.245 55.803 0.041 0.000 0.836 27 Q CB -0.514 28.285 28.738 0.101 0.000 0.896 27 Q HN 0.476 nan 8.270 nan 0.000 0.428 28 Y N -0.204 119.958 120.300 -0.230 0.000 2.114 28 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 28 Y C 1.875 177.599 175.900 -0.294 0.000 1.143 28 Y CA 1.888 59.767 58.100 -0.368 0.000 1.135 28 Y CB -0.455 37.454 38.460 -0.918 0.000 0.980 28 Y HN 0.014 nan 8.280 nan 0.000 0.499 29 V N 0.747 120.395 119.914 -0.444 0.000 2.302 29 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 29 V C 1.639 177.556 176.094 -0.295 0.000 1.036 29 V CA 2.077 64.097 62.300 -0.466 0.000 1.020 29 V CB -0.600 31.043 31.823 -0.300 0.000 0.657 29 V HN 0.393 nan 8.190 nan 0.000 0.453 30 N N -0.375 118.210 118.700 -0.191 0.000 2.336 30 N HA 0.020 4.760 4.740 -0.000 0.000 0.189 30 N C 0.482 175.929 175.510 -0.104 0.000 1.113 30 N CA 0.068 53.035 53.050 -0.138 0.000 0.858 30 N CB 0.111 38.533 38.487 -0.108 0.000 0.970 30 N HN 0.321 nan 8.380 nan 0.000 0.471 31 K N 0.146 120.485 120.400 -0.103 0.000 3.020 31 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 31 K C 0.111 176.702 176.600 -0.015 0.000 1.067 31 K CA 0.811 57.063 56.287 -0.058 0.000 0.780 31 K CB -1.648 30.809 32.500 -0.071 0.000 1.220 31 K HN 0.450 nan 8.250 nan 0.000 0.483 32 K N -0.016 120.383 120.400 -0.001 0.000 2.385 32 K HA 0.552 4.872 4.320 -0.000 0.000 0.248 32 K C -1.397 175.264 176.600 0.102 0.000 0.955 32 K CA -0.811 55.496 56.287 0.034 0.000 0.816 32 K CB 1.278 33.770 32.500 -0.014 0.000 1.250 32 K HN -0.053 nan 8.250 nan 0.000 0.434 33 F N 2.748 122.678 119.950 -0.032 0.000 2.539 33 F HA 0.315 4.842 4.527 -0.000 0.000 0.328 33 F C -0.436 175.351 175.800 -0.022 0.000 1.148 33 F CA -0.339 57.646 58.000 -0.025 0.000 0.940 33 F CB 1.444 40.433 39.000 -0.019 0.000 1.194 33 F HN 0.623 nan 8.300 nan 0.000 0.438 34 S N 4.202 119.512 115.700 -0.650 0.000 2.694 34 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 34 S C -0.286 173.962 174.600 -0.588 0.000 1.152 34 S CA -0.517 57.413 58.200 -0.449 0.000 1.010 34 S CB 1.497 64.524 63.200 -0.288 0.000 1.104 34 S HN 0.751 nan 8.310 nan 0.000 0.547 35 N N -0.202 118.341 118.700 -0.260 0.000 2.471 35 N HA 0.081 4.821 4.740 -0.000 0.000 0.253 35 N C 0.290 175.752 175.510 -0.079 0.000 1.451 35 N CA -0.003 52.959 53.050 -0.146 0.000 1.068 35 N CB 0.452 38.936 38.487 -0.006 0.000 1.396 35 N HN 0.708 nan 8.380 nan 0.000 0.524 36 Q N -0.271 119.472 119.800 -0.095 0.000 1.755 36 Q HA 0.230 4.570 4.340 -0.000 0.000 0.320 36 Q C 0.529 176.503 176.000 -0.045 0.000 0.959 36 Q CA 1.473 57.240 55.803 -0.060 0.000 0.889 36 Q CB -0.006 28.693 28.738 -0.065 0.000 0.920 36 Q HN 0.276 nan 8.270 nan 0.000 0.421 42 G N 0.609 109.394 108.800 -0.024 0.000 2.186 42 G HA2 0.460 4.420 3.960 -0.000 0.000 0.130 42 G HA3 0.460 4.420 3.960 -0.000 0.000 0.130 42 G C 0.255 175.136 174.900 -0.031 0.000 1.031 42 G CA 0.175 45.262 45.100 -0.022 0.000 0.697 42 G HN 2.618 nan 8.290 nan 0.000 0.494 43 A N 0.028 122.835 122.820 -0.021 0.000 2.444 43 A HA 0.601 4.921 4.320 -0.000 0.000 0.273 43 A C 0.864 178.462 177.584 0.024 0.000 1.136 43 A CA 1.064 53.090 52.037 -0.020 0.000 0.799 43 A CB 0.580 19.576 19.000 -0.008 0.000 1.081 43 A HN 0.348 nan 8.150 nan 0.000 0.509 44 D N 1.563 121.960 120.400 -0.006 0.000 3.061 44 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 44 D C -0.183 176.193 176.300 0.127 0.000 1.572 44 D CA 1.132 55.188 54.000 0.093 0.000 1.269 44 D CB 0.340 41.153 40.800 0.022 0.000 1.023 44 D HN 0.584 nan 8.370 nan 0.000 0.280 45 F N -0.401 119.403 119.950 -0.243 0.000 2.678 45 F HA 0.604 5.130 4.527 -0.000 0.000 0.308 45 F C -1.937 173.660 175.800 -0.338 0.000 1.118 45 F CA -1.200 56.542 58.000 -0.430 0.000 0.959 45 F CB 0.972 39.290 39.000 -1.136 0.000 1.305 45 F HN -0.115 nan 8.300 nan 0.000 0.443 46 L N 2.093 123.197 121.223 -0.198 0.000 2.370 46 L HA 0.801 5.141 4.340 -0.000 0.000 0.266 46 L C -0.453 176.375 176.870 -0.070 0.000 1.002 46 L CA -0.935 53.782 54.840 -0.205 0.000 0.818 46 L CB 2.748 44.712 42.059 -0.160 0.000 1.325 46 L HN 0.960 nan 8.230 nan 0.000 0.418 47 T N -0.681 113.829 114.554 -0.074 0.000 2.885 47 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 47 T C -0.775 173.894 174.700 -0.053 0.000 1.019 47 T CA -0.830 61.265 62.100 -0.008 0.000 1.010 47 T CB 2.315 71.203 68.868 0.033 0.000 1.022 47 T HN 0.640 nan 8.240 nan 0.000 0.466 48 K N 1.596 121.978 120.400 -0.029 0.000 2.535 48 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 48 K C -0.998 175.588 176.600 -0.023 0.000 0.942 48 K CA -0.563 55.678 56.287 -0.075 0.000 0.798 48 K CB 1.822 34.212 32.500 -0.183 0.000 1.267 48 K HN 0.620 nan 8.250 nan 0.000 0.434 49 E N 2.711 122.888 120.200 -0.037 0.000 2.223 49 E HA 0.157 4.507 4.350 -0.000 0.000 0.282 49 E C -0.974 175.623 176.600 -0.006 0.000 1.046 49 E CA -0.287 56.107 56.400 -0.010 0.000 0.857 49 E CB 1.762 31.452 29.700 -0.017 0.000 1.055 49 E HN 0.398 nan 8.360 nan 0.000 0.409 50 V N 4.204 124.136 119.914 0.030 0.000 2.841 50 V HA 0.389 4.509 4.120 -0.000 0.000 0.310 50 V C -0.782 175.340 176.094 0.046 0.000 1.090 50 V CA -0.927 61.403 62.300 0.050 0.000 0.930 50 V CB 2.124 34.019 31.823 0.120 0.000 1.014 50 V HN 0.562 nan 8.190 nan 0.000 0.425 51 M N 5.338 124.962 119.600 0.039 0.000 2.188 51 M HA 0.490 4.970 4.480 -0.000 0.000 0.357 51 M C -0.841 175.482 176.300 0.038 0.000 1.204 51 M CA -0.225 55.094 55.300 0.032 0.000 1.095 51 M CB 1.281 33.894 32.600 0.022 0.000 1.604 51 M HN 0.556 nan 8.290 nan 0.000 0.464 52 V N 4.624 124.558 119.914 0.032 0.000 2.357 52 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 52 V C -0.625 175.482 176.094 0.022 0.000 1.015 52 V CA -0.749 61.569 62.300 0.030 0.000 0.827 52 V CB 1.151 32.991 31.823 0.029 0.000 1.018 52 V HN 0.906 nan 8.190 nan 0.000 0.432 53 D N 4.067 124.480 120.400 0.021 0.000 2.697 53 D HA -0.191 4.449 4.640 -0.000 0.000 0.238 53 D C 0.654 176.963 176.300 0.015 0.000 1.152 53 D CA 1.398 55.409 54.000 0.018 0.000 0.666 53 D CB -0.742 40.068 40.800 0.016 0.000 1.037 53 D HN 0.890 nan 8.370 nan 0.000 0.423 54 D N -2.537 117.873 120.400 0.015 0.000 2.265 54 D HA -0.221 4.419 4.640 -0.000 0.000 0.165 54 D C 0.695 177.003 176.300 0.013 0.000 1.190 54 D CA 1.614 55.622 54.000 0.013 0.000 1.121 54 D CB -0.705 40.102 40.800 0.011 0.000 1.158 54 D HN 0.527 nan 8.370 nan 0.000 0.481 55 R N 0.568 121.077 120.500 0.015 0.000 2.560 55 R HA 0.629 4.969 4.340 -0.000 0.000 0.270 55 R C -0.331 175.980 176.300 0.018 0.000 1.074 55 R CA -0.365 55.744 56.100 0.015 0.000 1.140 55 R CB 0.793 31.102 30.300 0.015 0.000 1.073 55 R HN 0.212 nan 8.270 nan 0.000 0.527 56 L N 4.672 125.906 121.223 0.018 0.000 2.349 56 L HA 0.606 4.946 4.340 -0.000 0.000 0.278 56 L C -1.278 175.607 176.870 0.024 0.000 0.996 56 L CA -0.775 54.077 54.840 0.020 0.000 0.825 56 L CB 1.575 43.643 42.059 0.015 0.000 1.243 56 L HN 0.571 nan 8.230 nan 0.000 0.412 57 V N 0.376 120.309 119.914 0.031 0.000 3.130 57 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 57 V C -0.382 175.739 176.094 0.045 0.000 1.158 57 V CA -0.522 61.801 62.300 0.038 0.000 1.029 57 V CB 1.974 33.822 31.823 0.042 0.000 1.057 57 V HN 0.679 nan 8.190 nan 0.000 0.436 58 T N 3.484 118.068 114.554 0.050 0.000 2.771 58 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 58 T C -0.307 174.441 174.700 0.081 0.000 0.982 58 T CA -0.202 61.932 62.100 0.056 0.000 0.978 58 T CB 1.057 69.954 68.868 0.049 0.000 0.930 58 T HN 0.693 nan 8.240 nan 0.000 0.447 59 M N 3.095 122.755 119.600 0.100 0.000 2.157 59 M HA 0.304 4.784 4.480 -0.000 0.000 0.354 59 M C 0.074 176.451 176.300 0.127 0.000 1.170 59 M CA -0.403 54.981 55.300 0.140 0.000 1.060 59 M CB 1.361 34.090 32.600 0.214 0.000 1.615 59 M HN 0.495 nan 8.290 nan 0.000 0.460 60 Q N 4.919 124.804 119.800 0.141 0.000 2.394 60 Q HA 0.473 4.813 4.340 -0.000 0.000 0.259 60 Q C -1.458 174.612 176.000 0.115 0.000 1.021 60 Q CA -0.362 55.503 55.803 0.104 0.000 0.805 60 Q CB 0.870 29.689 28.738 0.136 0.000 1.226 60 Q HN 0.700 nan 8.270 nan 0.000 0.476 61 I N 3.655 124.265 120.570 0.066 0.000 2.315 61 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 61 I C -0.820 175.320 176.117 0.040 0.000 1.006 61 I CA -0.617 60.770 61.300 0.145 0.000 1.265 61 I CB 0.535 38.652 38.000 0.194 0.000 1.387 61 I HN 0.500 nan 8.210 nan 0.000 0.475 62 W N 5.108 126.489 121.300 0.136 0.000 2.335 62 W HA 0.334 4.994 4.660 -0.000 0.000 0.307 62 W C 0.213 176.905 176.519 0.287 0.000 1.117 62 W CA -0.391 57.060 57.345 0.177 0.000 1.228 62 W CB 0.647 30.074 29.460 -0.055 0.000 1.240 62 W HN 0.419 nan 8.180 nan 0.000 0.468 63 D N 0.711 121.381 120.400 0.451 0.000 2.313 63 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 63 D C 1.526 178.052 176.300 0.378 0.000 1.094 63 D CA 0.027 54.224 54.000 0.328 0.000 0.925 63 D CB 1.369 42.275 40.800 0.178 0.000 1.188 63 D HN 0.414 nan 8.370 nan 0.000 0.430 64 T N 1.006 115.632 114.554 0.120 0.000 3.113 64 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 64 T C 1.323 175.951 174.700 -0.121 0.000 1.143 64 T CA 0.344 62.310 62.100 -0.223 0.000 1.090 64 T CB -0.427 68.261 68.868 -0.299 0.000 0.922 64 T HN 0.834 nan 8.240 nan 0.000 0.521 65 A N 0.461 123.291 122.820 0.016 0.000 2.783 65 A HA 0.081 4.401 4.320 -0.000 0.000 0.292 65 A C 1.891 179.473 177.584 -0.003 0.000 1.495 65 A CA 1.157 53.213 52.037 0.032 0.000 0.787 65 A CB -2.354 16.691 19.000 0.074 0.000 1.017 65 A HN 2.121 nan 8.150 nan 0.000 0.516 66 G N -2.079 106.704 108.800 -0.028 0.000 2.196 66 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.268 66 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.268 66 G C 0.773 175.659 174.900 -0.023 0.000 0.975 66 G CA 1.301 46.385 45.100 -0.027 0.000 0.648 66 G HN 1.170 nan 8.290 nan 0.000 0.538 67 Q N 0.098 119.871 119.800 -0.046 0.000 2.364 67 Q HA -0.090 4.250 4.340 -0.000 0.000 0.209 67 Q C 2.368 178.379 176.000 0.019 0.000 0.977 67 Q CA 1.346 57.142 55.803 -0.012 0.000 0.885 67 Q CB -0.119 28.581 28.738 -0.062 0.000 0.941 67 Q HN 0.864 nan 8.270 nan 0.000 0.464 68 E N 1.145 121.326 120.200 -0.031 0.000 2.358 68 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 68 E C 1.401 178.030 176.600 0.049 0.000 1.010 68 E CA 0.439 56.879 56.400 0.066 0.000 0.856 68 E CB -0.131 29.515 29.700 -0.089 0.000 0.795 68 E HN 0.302 nan 8.360 nan 0.000 0.504 69 R N -0.311 120.140 120.500 -0.082 0.000 2.119 69 R HA -0.108 4.232 4.340 -0.000 0.000 0.246 69 R C 0.714 176.636 176.300 -0.631 0.000 1.146 69 R CA 1.892 57.782 56.100 -0.350 0.000 0.962 69 R CB -0.257 29.795 30.300 -0.414 0.000 0.863 69 R HN 0.204 nan 8.270 nan 0.000 0.442 70 F N 0.275 120.277 119.950 0.086 0.000 2.881 70 F HA 0.220 4.747 4.527 -0.000 0.000 0.343 70 F C -0.251 175.603 175.800 0.089 0.000 1.233 70 F CA -0.600 57.444 58.000 0.075 0.000 1.262 70 F CB 0.437 39.466 39.000 0.049 0.000 0.980 70 F HN -0.111 nan 8.300 nan 0.000 0.506 71 Q N 0.325 120.252 119.800 0.213 0.000 2.431 71 Q HA -0.209 4.131 4.340 -0.000 0.000 0.344 71 Q C 0.088 176.207 176.000 0.198 0.000 1.384 71 Q CA 0.700 56.642 55.803 0.231 0.000 0.984 71 Q CB -1.589 27.202 28.738 0.088 0.000 1.204 71 Q HN 0.329 nan 8.270 nan 0.000 0.392 72 S N 0.413 116.234 115.700 0.202 0.000 2.592 72 S HA 0.293 4.763 4.470 -0.000 0.000 0.243 72 S C 0.031 174.713 174.600 0.136 0.000 1.160 72 S CA -0.488 57.806 58.200 0.157 0.000 1.145 72 S CB 0.430 63.715 63.200 0.142 0.000 0.909 72 S HN 0.317 nan 8.310 nan 0.000 0.487 73 L N 2.394 123.728 121.223 0.185 0.000 2.319 73 L HA 0.422 4.762 4.340 -0.000 0.000 0.280 73 L C 1.210 178.239 176.870 0.265 0.000 1.099 73 L CA -0.446 54.471 54.840 0.128 0.000 0.828 73 L CB 0.615 42.736 42.059 0.104 0.000 1.150 73 L HN 0.401 nan 8.230 nan 0.000 0.442 74 G N 1.664 110.586 108.800 0.203 0.000 2.621 74 G HA2 0.244 4.204 3.960 -0.000 0.000 0.271 74 G HA3 0.244 4.204 3.960 -0.000 0.000 0.271 74 G C 0.844 175.949 174.900 0.343 0.000 1.236 74 G CA -0.461 44.770 45.100 0.219 0.000 0.958 74 G HN 0.448 nan 8.290 nan 0.000 0.512 75 V N 0.498 120.545 119.914 0.222 0.000 2.453 75 V HA -0.026 4.094 4.120 -0.000 0.000 0.247 75 V C 3.000 179.215 176.094 0.201 0.000 1.048 75 V CA 2.645 65.073 62.300 0.213 0.000 1.049 75 V CB -0.713 31.145 31.823 0.058 0.000 0.672 75 V HN 0.836 nan 8.190 nan 0.000 0.457 76 A N -0.607 122.286 122.820 0.122 0.000 2.024 76 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 76 A C 2.062 179.638 177.584 -0.014 0.000 1.164 76 A CA 2.140 54.196 52.037 0.032 0.000 0.643 76 A CB -0.894 18.116 19.000 0.016 0.000 0.806 76 A HN 0.715 nan 8.150 nan 0.000 0.451 77 F N -0.858 119.042 119.950 -0.085 0.000 2.293 77 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 77 F C 1.778 177.398 175.800 -0.300 0.000 1.086 77 F CA 1.378 59.232 58.000 -0.245 0.000 1.375 77 F CB -0.142 38.704 39.000 -0.257 0.000 1.045 77 F HN 0.322 nan 8.300 nan 0.000 0.516 78 Y N -0.171 120.079 120.300 -0.084 0.000 2.397 78 Y HA 0.201 4.751 4.550 -0.000 0.000 0.292 78 Y C 0.992 176.739 175.900 -0.256 0.000 1.115 78 Y CA 0.007 58.004 58.100 -0.171 0.000 1.208 78 Y CB -0.674 37.708 38.460 -0.130 0.000 1.046 78 Y HN -0.351 nan 8.280 nan 0.000 0.552 79 R N 1.069 121.524 120.500 -0.075 0.000 2.504 79 R HA -0.006 4.334 4.340 -0.000 0.000 0.302 79 R C 1.220 177.428 176.300 -0.152 0.000 0.893 79 R CA 1.195 57.221 56.100 -0.124 0.000 1.138 79 R CB -0.592 29.637 30.300 -0.119 0.000 0.880 79 R HN 0.623 nan 8.270 nan 0.000 0.415 80 G N 1.444 110.184 108.800 -0.100 0.000 2.160 80 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.251 80 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.251 80 G C 0.267 175.168 174.900 0.003 0.000 1.008 80 G CA 0.066 45.135 45.100 -0.053 0.000 0.724 80 G HN 0.918 nan 8.290 nan 0.000 0.514 81 A N -0.239 122.611 122.820 0.050 0.000 2.520 81 A HA 0.512 4.832 4.320 -0.000 0.000 0.245 81 A C 1.120 178.924 177.584 0.368 0.000 1.072 81 A CA 0.787 52.949 52.037 0.209 0.000 0.761 81 A CB 0.324 19.586 19.000 0.437 0.000 1.004 81 A HN 0.253 nan 8.150 nan 0.000 0.499 82 D N 0.030 120.580 120.400 0.250 0.000 2.366 82 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 82 D C -0.140 176.148 176.300 -0.021 0.000 1.022 82 D CA 0.735 54.826 54.000 0.151 0.000 0.868 82 D CB 0.526 41.364 40.800 0.063 0.000 0.953 82 D HN 0.491 nan 8.370 nan 0.000 0.514 83 C N 0.340 119.687 119.300 0.078 0.000 3.113 83 C HA 0.466 4.926 4.460 -0.000 0.000 0.376 83 C C -1.411 173.579 174.990 -0.001 0.000 1.077 83 C CA -1.025 57.915 59.018 -0.131 0.000 1.253 83 C CB 0.616 28.252 27.740 -0.174 0.000 1.637 83 C HN 0.301 nan 8.230 nan 0.000 0.535 84 C N 6.347 125.581 119.300 -0.109 0.000 2.301 84 C HA 0.756 5.216 4.460 -0.000 0.000 0.323 84 C C -0.360 174.648 174.990 0.030 0.000 1.265 84 C CA -0.200 58.736 59.018 -0.137 0.000 1.503 84 C CB -0.257 27.078 27.740 -0.674 0.000 2.195 84 C HN 0.774 nan 8.230 nan 0.000 0.477 85 V N 8.159 128.089 119.914 0.028 0.000 2.385 85 V HA 0.311 4.431 4.120 -0.000 0.000 0.269 85 V C 0.173 176.325 176.094 0.097 0.000 1.043 85 V CA -0.117 62.198 62.300 0.025 0.000 0.906 85 V CB 0.932 32.697 31.823 -0.096 0.000 0.995 85 V HN 0.721 nan 8.190 nan 0.000 0.467 86 L N 5.995 127.317 121.223 0.166 0.000 2.264 86 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 86 L C -0.433 176.536 176.870 0.166 0.000 1.044 86 L CA -0.411 54.533 54.840 0.173 0.000 0.807 86 L CB 1.556 43.759 42.059 0.240 0.000 1.192 86 L HN 0.387 nan 8.230 nan 0.000 0.425 87 V N 4.038 124.013 119.914 0.101 0.000 2.628 87 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 87 V C -0.368 175.832 176.094 0.177 0.000 1.045 87 V CA -0.602 61.750 62.300 0.087 0.000 0.905 87 V CB 1.697 33.526 31.823 0.009 0.000 0.997 87 V HN 0.585 nan 8.190 nan 0.000 0.436 88 F N 0.695 120.699 119.950 0.090 0.000 2.650 88 F HA 0.782 5.309 4.527 -0.000 0.000 0.320 88 F C -0.874 174.988 175.800 0.104 0.000 1.091 88 F CA -1.197 56.864 58.000 0.102 0.000 0.962 88 F CB 1.666 40.762 39.000 0.160 0.000 1.363 88 F HN 0.405 nan 8.300 nan 0.000 0.482 89 D N 1.704 122.284 120.400 0.300 0.000 2.427 89 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 89 D C 1.065 177.533 176.300 0.281 0.000 1.076 89 D CA -0.385 53.706 54.000 0.151 0.000 0.849 89 D CB 1.836 42.712 40.800 0.127 0.000 1.052 89 D HN 0.692 nan 8.370 nan 0.000 0.515 90 V N 2.388 122.402 119.914 0.166 0.000 3.284 90 V HA -0.131 3.989 4.120 -0.000 0.000 0.273 90 V C 1.412 177.591 176.094 0.142 0.000 1.178 90 V CA 2.123 64.573 62.300 0.249 0.000 1.177 90 V CB -1.436 30.475 31.823 0.148 0.000 0.793 90 V HN 0.652 nan 8.190 nan 0.000 0.536 91 T N -2.950 111.670 114.554 0.110 0.000 3.040 91 T HA 0.588 4.938 4.350 -0.000 0.000 0.250 91 T C 0.703 175.447 174.700 0.074 0.000 1.058 91 T CA 0.506 62.649 62.100 0.071 0.000 0.988 91 T CB 0.226 69.124 68.868 0.051 0.000 0.993 91 T HN 1.085 nan 8.240 nan 0.000 0.519 92 A N 2.258 125.143 122.820 0.110 0.000 2.483 92 A HA 0.700 5.019 4.320 -0.000 0.000 0.308 92 A C -1.956 175.696 177.584 0.113 0.000 1.291 92 A CA -1.628 50.468 52.037 0.098 0.000 0.774 92 A CB 1.278 20.338 19.000 0.100 0.000 1.134 92 A HN 0.053 nan 8.150 nan 0.000 0.471 93 P HA -0.207 nan 4.420 nan 0.000 0.217 93 P C 1.199 178.550 177.300 0.084 0.000 1.151 93 P CA 1.405 64.532 63.100 0.045 0.000 0.849 93 P CB 0.241 31.948 31.700 0.011 0.000 0.787 94 N N -1.259 117.482 118.700 0.070 0.000 2.244 94 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 94 N C 1.684 177.238 175.510 0.073 0.000 1.016 94 N CA 1.981 55.065 53.050 0.057 0.000 0.866 94 N CB -1.099 37.415 38.487 0.046 0.000 0.980 94 N HN 0.316 nan 8.380 nan 0.000 0.430 95 T N -1.941 112.686 114.554 0.122 0.000 2.962 95 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 95 T C 1.702 176.487 174.700 0.142 0.000 1.088 95 T CA 0.471 62.670 62.100 0.164 0.000 1.127 95 T CB -0.475 68.522 68.868 0.216 0.000 0.883 95 T HN 0.216 nan 8.240 nan 0.000 0.493 96 F N 1.830 121.698 119.950 -0.137 0.000 2.387 96 F HA 0.338 4.865 4.527 -0.000 0.000 0.294 96 F C 2.144 177.666 175.800 -0.463 0.000 1.093 96 F CA 0.309 58.009 58.000 -0.499 0.000 1.420 96 F CB 0.071 38.613 39.000 -0.764 0.000 1.086 96 F HN -0.031 nan 8.300 nan 0.000 0.531 97 K N -0.190 120.081 120.400 -0.216 0.000 2.217 97 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 97 K C 1.815 178.239 176.600 -0.294 0.000 1.051 97 K CA 1.625 57.745 56.287 -0.278 0.000 0.952 97 K CB -0.548 31.903 32.500 -0.082 0.000 0.736 97 K HN 0.397 nan 8.250 nan 0.000 0.453 98 T N -0.587 113.856 114.554 -0.184 0.000 3.118 98 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 98 T C 1.759 176.400 174.700 -0.097 0.000 1.139 98 T CA 0.097 62.134 62.100 -0.106 0.000 1.085 98 T CB -0.076 68.834 68.868 0.070 0.000 0.934 98 T HN -0.104 nan 8.240 nan 0.000 0.518 99 L N 2.331 123.375 121.223 -0.298 0.000 2.021 99 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 99 L C 2.365 179.153 176.870 -0.136 0.000 1.074 99 L CA 1.676 56.313 54.840 -0.338 0.000 0.760 99 L CB -0.957 40.438 42.059 -1.107 0.000 0.889 99 L HN 0.285 nan 8.230 nan 0.000 0.433 100 D N -1.256 119.055 120.400 -0.147 0.000 2.097 100 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 100 D C 2.198 178.503 176.300 0.009 0.000 0.989 100 D CA 1.561 55.618 54.000 0.095 0.000 0.827 100 D CB 0.154 41.016 40.800 0.102 0.000 0.966 100 D HN 0.290 nan 8.370 nan 0.000 0.456 101 S N -0.085 115.556 115.700 -0.098 0.000 2.370 101 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 101 S C 1.802 176.278 174.600 -0.207 0.000 1.033 101 S CA 0.892 58.971 58.200 -0.201 0.000 1.011 101 S CB -0.458 62.535 63.200 -0.345 0.000 0.852 101 S HN 0.432 nan 8.310 nan 0.000 0.457 102 W N 1.568 122.888 121.300 0.033 0.000 2.381 102 W HA 0.043 4.703 4.660 -0.000 0.000 0.301 102 W C 2.728 179.336 176.519 0.148 0.000 1.205 102 W CA 0.636 58.047 57.345 0.110 0.000 1.285 102 W CB -0.165 29.359 29.460 0.107 0.000 1.133 102 W HN 0.180 nan 8.180 nan 0.000 0.521 103 R N 0.664 121.315 120.500 0.252 0.000 2.096 103 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 103 R C 1.553 177.940 176.300 0.146 0.000 1.127 103 R CA 2.091 58.231 56.100 0.067 0.000 0.968 103 R CB -0.424 29.784 30.300 -0.153 0.000 0.861 103 R HN 0.033 nan 8.270 nan 0.000 0.440 104 D N 0.227 120.679 120.400 0.087 0.000 2.097 104 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 104 D C 1.732 178.063 176.300 0.052 0.000 0.984 104 D CA 1.264 55.294 54.000 0.051 0.000 0.826 104 D CB -0.246 40.547 40.800 -0.011 0.000 0.973 104 D HN 0.269 nan 8.370 nan 0.000 0.460 105 E N 0.113 120.343 120.200 0.051 0.000 2.118 105 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 105 E C 1.883 178.439 176.600 -0.073 0.000 0.992 105 E CA 0.753 57.147 56.400 -0.010 0.000 0.804 105 E CB -0.505 29.219 29.700 0.041 0.000 0.741 105 E HN 0.288 nan 8.360 nan 0.000 0.458 106 F N 0.389 120.367 119.950 0.047 0.000 2.134 106 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 106 F C 1.813 177.565 175.800 -0.079 0.000 1.097 106 F CA 1.398 59.424 58.000 0.044 0.000 1.264 106 F CB -0.190 39.072 39.000 0.437 0.000 1.001 106 F HN 0.041 nan 8.300 nan 0.000 0.479 107 L N -0.143 121.145 121.223 0.108 0.000 2.046 107 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 107 L C 2.477 179.225 176.870 -0.204 0.000 1.077 107 L CA 1.423 56.238 54.840 -0.043 0.000 0.747 107 L CB -0.646 41.490 42.059 0.128 0.000 0.896 107 L HN 0.209 nan 8.230 nan 0.000 0.432 108 I N -0.996 119.467 120.570 -0.178 0.000 2.163 108 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 108 I C 2.742 178.688 176.117 -0.285 0.000 1.081 108 I CA 1.053 62.239 61.300 -0.190 0.000 1.353 108 I CB -0.230 37.682 38.000 -0.147 0.000 1.054 108 I HN 0.323 nan 8.210 nan 0.000 0.407 109 Q N 0.471 120.004 119.800 -0.446 0.000 2.046 109 Q HA -0.097 4.242 4.340 -0.000 0.000 0.200 109 Q C 2.371 178.083 176.000 -0.480 0.000 0.975 109 Q CA 1.874 57.354 55.803 -0.539 0.000 0.836 109 Q CB -0.418 27.682 28.738 -1.064 0.000 0.896 109 Q HN 0.541 nan 8.270 nan 0.000 0.428 110 A N 1.172 123.580 122.820 -0.687 0.000 2.021 110 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 110 A C 0.887 178.205 177.584 -0.444 0.000 1.163 110 A CA 0.867 52.542 52.037 -0.603 0.000 0.676 110 A CB -0.255 18.070 19.000 -1.125 0.000 0.818 110 A HN 0.433 nan 8.150 nan 0.000 0.453 111 S N -0.521 114.932 115.700 -0.411 0.000 3.356 111 S HA -0.098 4.372 4.470 -0.000 0.000 0.376 111 S C -2.009 172.463 174.600 -0.214 0.000 0.924 111 S CA 0.362 58.412 58.200 -0.250 0.000 1.316 111 S CB -2.230 60.868 63.200 -0.170 0.000 0.922 111 S HN 0.512 nan 8.310 nan 0.000 0.553 112 P HA 0.514 nan 4.420 nan 0.000 0.276 112 P C 0.088 177.380 177.300 -0.013 0.000 1.261 112 P CA -0.879 62.142 63.100 -0.132 0.000 0.800 112 P CB 0.497 32.070 31.700 -0.212 0.000 1.066 113 R N -0.214 120.318 120.500 0.055 0.000 2.340 113 R HA 0.399 4.739 4.340 -0.000 0.000 0.300 113 R C -0.259 176.097 176.300 0.094 0.000 1.069 113 R CA -0.266 55.867 56.100 0.055 0.000 0.984 113 R CB -0.550 29.780 30.300 0.050 0.000 1.003 113 R HN 0.435 nan 8.270 nan 0.000 0.459 114 D N 2.469 122.910 120.400 0.069 0.000 2.718 114 D HA -0.079 4.561 4.640 -0.000 0.000 0.242 114 D C -1.262 175.115 176.300 0.128 0.000 1.123 114 D CA 0.783 54.831 54.000 0.080 0.000 0.690 114 D CB -0.099 40.744 40.800 0.073 0.000 1.059 114 D HN 0.663 nan 8.370 nan 0.000 0.429 115 P HA -0.224 nan 4.420 nan 0.000 0.218 115 P C 1.278 178.705 177.300 0.212 0.000 1.152 115 P CA 1.119 64.316 63.100 0.161 0.000 0.857 115 P CB 0.247 32.001 31.700 0.089 0.000 0.787 116 E N -0.613 119.670 120.200 0.138 0.000 2.268 116 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 116 E C 1.152 177.827 176.600 0.126 0.000 0.995 116 E CA 0.675 57.146 56.400 0.118 0.000 0.836 116 E CB -0.405 29.331 29.700 0.059 0.000 0.763 116 E HN 0.432 nan 8.360 nan 0.000 0.491 117 N N -0.202 118.576 118.700 0.130 0.000 2.204 117 N HA 0.004 4.744 4.740 -0.000 0.000 0.219 117 N C -0.089 175.473 175.510 0.086 0.000 1.151 117 N CA -0.210 52.892 53.050 0.087 0.000 0.867 117 N CB 0.277 38.789 38.487 0.042 0.000 1.043 117 N HN 0.020 nan 8.380 nan 0.000 0.516 118 F N 3.723 123.691 119.950 0.030 0.000 2.607 118 F HA 0.121 4.648 4.527 -0.000 0.000 0.374 118 F C -1.797 173.905 175.800 -0.163 0.000 1.104 118 F CA -1.606 56.350 58.000 -0.074 0.000 1.296 118 F CB 0.640 39.580 39.000 -0.100 0.000 1.085 118 F HN -0.068 nan 8.300 nan 0.000 0.584 119 P HA 0.103 nan 4.420 nan 0.000 0.271 119 P C -1.178 175.770 177.300 -0.587 0.000 1.380 119 P CA 0.459 63.163 63.100 -0.661 0.000 0.992 119 P CB -0.365 30.944 31.700 -0.651 0.000 1.230 120 F N 1.940 121.846 119.950 -0.073 0.000 2.422 120 F HA 0.469 4.996 4.527 -0.000 0.000 0.333 120 F C 0.449 176.263 175.800 0.024 0.000 1.095 120 F CA -0.817 57.193 58.000 0.016 0.000 1.038 120 F CB 1.643 40.702 39.000 0.099 0.000 1.156 120 F HN -0.062 nan 8.300 nan 0.000 0.483 121 V N 4.008 124.063 119.914 0.235 0.000 2.525 121 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 121 V C -0.749 175.483 176.094 0.231 0.000 1.034 121 V CA -0.831 61.580 62.300 0.185 0.000 0.863 121 V CB 1.889 33.731 31.823 0.030 0.000 0.999 121 V HN 0.454 nan 8.190 nan 0.000 0.423 122 V N 6.501 126.615 119.914 0.334 0.000 2.394 122 V HA 0.487 4.607 4.120 -0.000 0.000 0.282 122 V C -0.190 176.110 176.094 0.344 0.000 1.031 122 V CA -0.427 62.122 62.300 0.415 0.000 0.881 122 V CB 1.592 33.793 31.823 0.629 0.000 0.982 122 V HN 0.608 nan 8.190 nan 0.000 0.451 123 L N 4.521 125.857 121.223 0.188 0.000 2.319 123 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 123 L C 0.762 177.463 176.870 -0.282 0.000 1.005 123 L CA -0.458 54.364 54.840 -0.030 0.000 0.828 123 L CB 1.710 43.726 42.059 -0.072 0.000 1.227 123 L HN 0.763 nan 8.230 nan 0.000 0.415 124 G N 1.945 110.479 108.800 -0.443 0.000 2.639 124 G HA2 0.136 4.096 3.960 -0.000 0.000 0.312 124 G HA3 0.136 4.096 3.960 -0.000 0.000 0.312 124 G C -0.174 174.429 174.900 -0.494 0.000 0.911 124 G CA -0.239 44.311 45.100 -0.917 0.000 1.410 124 G HN 0.580 nan 8.290 nan 0.000 0.469 125 N N 1.226 119.659 118.700 -0.445 0.000 2.379 125 N HA 0.233 4.973 4.740 -0.000 0.000 0.260 125 N C 0.786 176.221 175.510 -0.126 0.000 1.254 125 N CA -0.422 52.507 53.050 -0.202 0.000 0.958 125 N CB 0.400 38.812 38.487 -0.125 0.000 1.208 125 N HN 0.462 nan 8.380 nan 0.000 0.532 126 K N -0.135 120.221 120.400 -0.073 0.000 3.117 126 K HA -0.157 4.163 4.320 -0.000 0.000 0.269 126 K C 0.835 177.410 176.600 -0.042 0.000 1.098 126 K CA 0.797 57.056 56.287 -0.047 0.000 0.785 126 K CB -1.986 30.506 32.500 -0.014 0.000 1.242 126 K HN 0.613 nan 8.250 nan 0.000 0.491 127 I N -1.662 118.877 120.570 -0.052 0.000 3.001 127 I HA -0.165 4.005 4.170 -0.000 0.000 0.268 127 I C 1.802 177.900 176.117 -0.031 0.000 1.267 127 I CA 1.378 62.659 61.300 -0.031 0.000 1.472 127 I CB -0.326 37.656 38.000 -0.030 0.000 1.089 127 I HN 0.171 nan 8.210 nan 0.000 0.468 128 D N 1.351 121.721 120.400 -0.050 0.000 2.310 128 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 128 D C 0.911 177.190 176.300 -0.036 0.000 0.965 128 D CA 0.511 54.479 54.000 -0.054 0.000 0.879 128 D CB -0.050 40.697 40.800 -0.090 0.000 0.921 128 D HN 0.289 nan 8.370 nan 0.000 0.510 129 L N 1.742 122.950 121.223 -0.025 0.000 2.350 129 L HA 0.088 4.428 4.340 -0.000 0.000 0.275 129 L C 1.422 178.291 176.870 -0.003 0.000 1.099 129 L CA -0.088 54.745 54.840 -0.010 0.000 0.808 129 L CB 1.465 43.524 42.059 -0.001 0.000 1.149 129 L HN -0.201 nan 8.230 nan 0.000 0.442 130 E N 1.084 121.284 120.200 -0.000 0.000 2.158 130 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 130 E C 0.133 176.737 176.600 0.007 0.000 0.982 130 E CA 0.616 57.018 56.400 0.002 0.000 0.823 130 E CB 0.026 29.727 29.700 0.001 0.000 0.766 130 E HN 0.475 nan 8.360 nan 0.000 0.468 131 N N 2.529 121.234 118.700 0.010 0.000 3.210 131 N HA 0.031 4.771 4.740 -0.000 0.000 0.314 131 N C -0.138 175.382 175.510 0.017 0.000 1.291 131 N CA 0.160 53.218 53.050 0.012 0.000 1.202 131 N CB -0.148 38.347 38.487 0.013 0.000 1.475 131 N HN 0.071 nan 8.380 nan 0.000 0.554 132 R N 0.378 120.888 120.500 0.016 0.000 2.679 132 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 132 R C 0.944 177.253 176.300 0.014 0.000 1.044 132 R CA 0.297 56.411 56.100 0.023 0.000 1.105 132 R CB 0.644 30.957 30.300 0.022 0.000 0.989 132 R HN 0.277 nan 8.270 nan 0.000 0.447 133 Q N 0.378 120.186 119.800 0.013 0.000 2.113 133 Q HA 0.179 4.519 4.340 -0.000 0.000 0.225 133 Q C -0.747 175.221 176.000 -0.054 0.000 0.786 133 Q CA 0.193 55.990 55.803 -0.010 0.000 0.989 133 Q CB 1.645 30.384 28.738 0.003 0.000 1.174 133 Q HN 0.299 nan 8.270 nan 0.000 0.470 134 V N 1.326 121.207 119.914 -0.055 0.000 2.443 134 V HA 0.658 4.778 4.120 -0.000 0.000 0.293 134 V C -0.212 175.818 176.094 -0.106 0.000 1.021 134 V CA -1.099 61.097 62.300 -0.174 0.000 0.848 134 V CB 1.502 33.166 31.823 -0.266 0.000 0.998 134 V HN 0.193 nan 8.190 nan 0.000 0.424 135 A N 3.406 126.142 122.820 -0.140 0.000 2.407 135 A HA 0.437 4.757 4.320 -0.000 0.000 0.248 135 A C 1.429 178.982 177.584 -0.052 0.000 1.082 135 A CA 0.240 52.236 52.037 -0.069 0.000 0.785 135 A CB 0.343 19.304 19.000 -0.066 0.000 1.020 135 A HN 0.862 nan 8.150 nan 0.000 0.489 136 T N 1.579 116.151 114.554 0.029 0.000 2.759 136 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 136 T C 1.782 176.487 174.700 0.008 0.000 1.042 136 T CA 1.719 63.874 62.100 0.093 0.000 1.140 136 T CB -0.109 68.838 68.868 0.132 0.000 0.864 136 T HN 0.614 nan 8.240 nan 0.000 0.455 137 K N 0.996 121.389 120.400 -0.012 0.000 2.097 137 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 137 K C 2.306 178.883 176.600 -0.037 0.000 1.050 137 K CA 0.862 57.135 56.287 -0.023 0.000 0.938 137 K CB -0.357 32.132 32.500 -0.018 0.000 0.718 137 K HN 0.309 nan 8.250 nan 0.000 0.442 138 R N 0.718 121.176 120.500 -0.071 0.000 2.073 138 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 138 R C 2.144 178.442 176.300 -0.004 0.000 1.134 138 R CA 1.481 57.541 56.100 -0.068 0.000 0.952 138 R CB -0.160 30.021 30.300 -0.198 0.000 0.850 138 R HN 0.156 nan 8.270 nan 0.000 0.433 139 A N 0.668 123.397 122.820 -0.151 0.000 1.873 139 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 139 A C 2.066 179.561 177.584 -0.149 0.000 1.186 139 A CA 1.324 53.315 52.037 -0.076 0.000 0.616 139 A CB -0.479 18.350 19.000 -0.285 0.000 0.823 139 A HN 0.478 nan 8.150 nan 0.000 0.442 140 Q N -0.573 119.058 119.800 -0.280 0.000 2.084 140 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 140 Q C 2.441 178.464 176.000 0.039 0.000 0.978 140 Q CA 1.399 57.117 55.803 -0.142 0.000 0.844 140 Q CB -0.414 28.299 28.738 -0.043 0.000 0.898 140 Q HN 0.686 nan 8.270 nan 0.000 0.426 141 A N 0.429 123.285 122.820 0.061 0.000 1.883 141 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 141 A C 1.736 179.414 177.584 0.157 0.000 1.186 141 A CA 1.394 53.495 52.037 0.106 0.000 0.624 141 A CB -1.141 17.909 19.000 0.084 0.000 0.822 141 A HN 0.645 nan 8.150 nan 0.000 0.444 142 W N 0.258 121.589 121.300 0.052 0.000 2.335 142 W HA -0.256 4.404 4.660 -0.000 0.000 0.311 142 W C 2.352 178.874 176.519 0.004 0.000 1.213 142 W CA 2.027 59.388 57.345 0.026 0.000 1.274 142 W CB -0.738 28.736 29.460 0.023 0.000 1.148 142 W HN 0.364 nan 8.180 nan 0.000 0.498 143 C N -0.708 118.659 119.300 0.112 0.000 2.411 143 C HA -0.221 4.239 4.460 -0.000 0.000 0.279 143 C C 2.482 177.396 174.990 -0.126 0.000 1.288 143 C CA 1.275 60.273 59.018 -0.032 0.000 1.764 143 C CB -1.846 26.000 27.740 0.177 0.000 1.974 143 C HN 0.521 nan 8.230 nan 0.000 0.498 144 Y N 2.353 122.576 120.300 -0.128 0.000 2.184 144 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 144 Y C 2.777 178.577 175.900 -0.166 0.000 1.129 144 Y CA 2.007 60.041 58.100 -0.110 0.000 1.144 144 Y CB -0.435 37.988 38.460 -0.063 0.000 0.995 144 Y HN 0.403 nan 8.280 nan 0.000 0.513 145 S N -0.439 115.154 115.700 -0.178 0.000 2.419 145 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 145 S C 1.241 175.610 174.600 -0.385 0.000 1.016 145 S CA 0.914 58.965 58.200 -0.249 0.000 0.974 145 S CB -0.347 62.725 63.200 -0.213 0.000 0.786 145 S HN 0.177 nan 8.310 nan 0.000 0.492 146 K N 2.125 122.201 120.400 -0.540 0.000 3.226 146 K HA 0.276 4.596 4.320 -0.000 0.000 0.268 146 K C -0.189 176.216 176.600 -0.326 0.000 1.217 146 K CA -0.029 55.953 56.287 -0.508 0.000 1.242 146 K CB -1.334 30.675 32.500 -0.819 0.000 1.389 146 K HN 0.542 nan 8.250 nan 0.000 0.406 147 N N 1.577 120.092 118.700 -0.310 0.000 2.780 147 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 147 N C -0.672 174.686 175.510 -0.253 0.000 1.102 147 N CA 0.768 53.671 53.050 -0.245 0.000 0.697 147 N CB -1.321 37.101 38.487 -0.108 0.000 1.028 147 N HN 0.688 nan 8.380 nan 0.000 0.554 148 N N -0.603 117.859 118.700 -0.397 0.000 2.727 148 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 148 N C -0.788 174.682 175.510 -0.067 0.000 1.040 148 N CA 0.518 53.409 53.050 -0.266 0.000 0.712 148 N CB -0.842 37.511 38.487 -0.224 0.000 0.912 148 N HN 0.450 nan 8.380 nan 0.000 0.545 149 I N 1.737 122.283 120.570 -0.040 0.000 2.556 149 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 149 I C -1.495 174.698 176.117 0.126 0.000 1.114 149 I CA -1.375 59.968 61.300 0.071 0.000 1.418 149 I CB 0.540 38.606 38.000 0.111 0.000 1.394 149 I HN 0.112 nan 8.210 nan 0.000 0.552 150 P HA 0.001 nan 4.420 nan 0.000 0.271 150 P C -1.363 176.048 177.300 0.185 0.000 1.216 150 P CA 0.136 63.301 63.100 0.109 0.000 0.771 150 P CB 0.575 32.354 31.700 0.133 0.000 0.864 151 Y N 3.608 123.834 120.300 -0.124 0.000 2.429 151 Y HA 0.621 5.171 4.550 -0.000 0.000 0.342 151 Y C -1.366 174.317 175.900 -0.361 0.000 1.004 151 Y CA -1.046 57.026 58.100 -0.047 0.000 1.075 151 Y CB 1.278 39.779 38.460 0.069 0.000 1.214 151 Y HN 0.208 nan 8.280 nan 0.000 0.455 152 F N 3.087 122.644 119.950 -0.654 0.000 2.581 152 F HA 0.386 4.913 4.527 -0.000 0.000 0.311 152 F C -0.602 174.749 175.800 -0.748 0.000 1.113 152 F CA -1.007 56.662 58.000 -0.552 0.000 0.935 152 F CB 2.046 40.885 39.000 -0.268 0.000 1.232 152 F HN 0.369 nan 8.300 nan 0.000 0.445 153 E N 2.142 122.140 120.200 -0.337 0.000 2.109 153 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 153 E C -0.453 176.086 176.600 -0.102 0.000 0.954 153 E CA -0.415 55.841 56.400 -0.241 0.000 0.779 153 E CB 1.744 31.371 29.700 -0.123 0.000 1.093 153 E HN 0.694 nan 8.360 nan 0.000 0.401 154 T N -0.645 113.841 114.554 -0.112 0.000 2.927 154 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 154 T C -0.118 174.539 174.700 -0.072 0.000 1.040 154 T CA -0.935 61.123 62.100 -0.070 0.000 1.010 154 T CB 1.868 70.701 68.868 -0.059 0.000 1.177 154 T HN 0.185 nan 8.240 nan 0.000 0.546 155 S N -0.674 114.989 115.700 -0.060 0.000 2.511 155 S HA 0.560 5.030 4.470 -0.000 0.000 0.233 155 S C 0.880 175.424 174.600 -0.093 0.000 1.104 155 S CA -0.149 58.000 58.200 -0.085 0.000 1.129 155 S CB 0.247 63.388 63.200 -0.098 0.000 1.159 155 S HN 1.103 nan 8.310 nan 0.000 0.451 156 A N 4.470 127.253 122.820 -0.062 0.000 1.969 156 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 156 A C 1.953 179.407 177.584 -0.217 0.000 1.169 156 A CA 1.588 53.621 52.037 -0.007 0.000 0.635 156 A CB -0.375 18.711 19.000 0.143 0.000 0.810 156 A HN 0.779 nan 8.150 nan 0.000 0.445 157 K N -0.293 119.751 120.400 -0.593 0.000 2.025 157 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 157 K C 0.757 176.919 176.600 -0.730 0.000 1.049 157 K CA 1.493 56.892 56.287 -1.480 0.000 0.933 157 K CB -0.012 31.788 32.500 -1.167 0.000 0.714 157 K HN 0.289 nan 8.250 nan 0.000 0.438 158 E N -0.054 119.923 120.200 -0.372 0.000 2.437 158 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 158 E C -0.300 176.226 176.600 -0.123 0.000 1.029 158 E CA 0.410 56.685 56.400 -0.208 0.000 0.948 158 E CB 0.809 30.419 29.700 -0.150 0.000 1.082 158 E HN 0.414 nan 8.360 nan 0.000 0.456 159 A N 1.221 123.974 122.820 -0.110 0.000 2.640 159 A HA -0.227 4.093 4.320 -0.000 0.000 0.300 159 A C 0.226 177.790 177.584 -0.033 0.000 1.499 159 A CA 0.650 52.660 52.037 -0.045 0.000 0.759 159 A CB -2.366 16.618 19.000 -0.027 0.000 1.048 159 A HN 0.331 nan 8.150 nan 0.000 0.450 160 I N -0.548 119.998 120.570 -0.041 0.000 2.362 160 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 160 I C 1.041 177.150 176.117 -0.015 0.000 0.994 160 I CA -0.405 60.879 61.300 -0.027 0.000 1.158 160 I CB 1.393 39.371 38.000 -0.037 0.000 1.315 160 I HN 0.443 nan 8.210 nan 0.000 0.451 161 N N 3.323 122.022 118.700 -0.001 0.000 2.778 161 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 161 N C 0.754 176.244 175.510 -0.033 0.000 1.069 161 N CA 0.991 54.042 53.050 0.001 0.000 0.831 161 N CB -0.592 37.911 38.487 0.025 0.000 1.142 161 N HN 0.446 nan 8.380 nan 0.000 0.573 162 V N -0.126 119.789 119.914 0.003 0.000 2.346 162 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 162 V C 2.200 178.338 176.094 0.073 0.000 1.037 162 V CA 1.687 64.017 62.300 0.050 0.000 1.029 162 V CB -0.281 31.595 31.823 0.089 0.000 0.663 162 V HN 0.290 nan 8.190 nan 0.000 0.454 163 E N 0.714 120.969 120.200 0.091 0.000 2.085 163 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 163 E C 2.421 179.037 176.600 0.026 0.000 0.994 163 E CA 1.579 58.064 56.400 0.143 0.000 0.801 163 E CB -0.286 29.484 29.700 0.117 0.000 0.743 163 E HN 0.751 nan 8.360 nan 0.000 0.453 164 Q N 0.128 119.900 119.800 -0.047 0.000 2.119 164 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 164 Q C 2.124 177.881 176.000 -0.405 0.000 0.972 164 Q CA 1.389 57.121 55.803 -0.119 0.000 0.847 164 Q CB -0.629 28.088 28.738 -0.034 0.000 0.903 164 Q HN 0.160 nan 8.270 nan 0.000 0.433 165 A N 0.865 123.304 122.820 -0.636 0.000 1.902 165 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 165 A C 1.863 178.983 177.584 -0.773 0.000 1.181 165 A CA 1.160 52.465 52.037 -1.221 0.000 0.623 165 A CB -0.876 17.599 19.000 -0.875 0.000 0.818 165 A HN 0.287 nan 8.150 nan 0.000 0.443 166 F N -0.192 119.395 119.950 -0.604 0.000 2.502 166 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 166 F C 2.592 178.155 175.800 -0.395 0.000 1.111 166 F CA 1.130 58.746 58.000 -0.640 0.000 1.445 166 F CB 0.058 38.218 39.000 -1.399 0.000 1.081 166 F HN 0.189 nan 8.300 nan 0.000 0.558 167 Q N -0.336 119.378 119.800 -0.144 0.000 2.079 167 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 167 Q C 2.598 178.557 176.000 -0.068 0.000 0.974 167 Q CA 2.074 57.848 55.803 -0.048 0.000 0.840 167 Q CB -0.948 27.779 28.738 -0.018 0.000 0.898 167 Q HN 0.460 nan 8.270 nan 0.000 0.430 168 T N -1.938 112.539 114.554 -0.129 0.000 3.014 168 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 168 T C 1.975 176.615 174.700 -0.099 0.000 1.078 168 T CA 0.310 62.381 62.100 -0.048 0.000 1.135 168 T CB -0.173 68.756 68.868 0.102 0.000 0.895 168 T HN 0.150 nan 8.240 nan 0.000 0.480 169 I N 1.710 122.147 120.570 -0.222 0.000 2.286 169 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 169 I C 3.136 179.171 176.117 -0.137 0.000 1.115 169 I CA 1.264 62.412 61.300 -0.253 0.000 1.392 169 I CB -0.497 37.182 38.000 -0.534 0.000 1.065 169 I HN 0.399 nan 8.210 nan 0.000 0.418 170 A N 0.481 123.255 122.820 -0.076 0.000 1.897 170 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 170 A C 2.446 180.021 177.584 -0.015 0.000 1.181 170 A CA 1.212 53.248 52.037 -0.001 0.000 0.620 170 A CB -0.537 18.498 19.000 0.058 0.000 0.821 170 A HN 0.288 nan 8.150 nan 0.000 0.443 171 R N 0.099 120.586 120.500 -0.022 0.000 2.096 171 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 171 R C 1.744 178.020 176.300 -0.040 0.000 1.127 171 R CA 1.838 57.928 56.100 -0.017 0.000 0.968 171 R CB -0.369 29.928 30.300 -0.004 0.000 0.861 171 R HN 0.747 nan 8.270 nan 0.000 0.440 172 N N -0.410 118.250 118.700 -0.067 0.000 2.300 172 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 172 N C 1.703 177.123 175.510 -0.150 0.000 1.016 172 N CA 0.636 53.619 53.050 -0.111 0.000 0.876 172 N CB -0.003 38.404 38.487 -0.134 0.000 0.979 172 N HN 0.199 nan 8.380 nan 0.000 0.432 173 A N 1.363 124.109 122.820 -0.123 0.000 1.930 173 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 173 A C 2.122 179.669 177.584 -0.062 0.000 1.175 173 A CA 0.903 52.877 52.037 -0.105 0.000 0.627 173 A CB -0.500 18.474 19.000 -0.044 0.000 0.815 173 A HN 0.227 nan 8.150 nan 0.000 0.443 174 L N 0.031 121.230 121.223 -0.039 0.000 2.056 174 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 174 L C 2.243 179.096 176.870 -0.030 0.000 1.078 174 L CA 2.578 57.407 54.840 -0.019 0.000 0.749 174 L CB -0.583 41.473 42.059 -0.005 0.000 0.901 174 L HN 0.433 nan 8.230 nan 0.000 0.433 175 K N -0.996 119.376 120.400 -0.047 0.000 2.103 175 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 175 K C 2.202 178.767 176.600 -0.057 0.000 1.048 175 K CA 1.795 58.053 56.287 -0.048 0.000 0.930 175 K CB -0.059 32.406 32.500 -0.058 0.000 0.716 175 K HN 0.441 nan 8.250 nan 0.000 0.444 176 Q N 1.206 120.950 119.800 -0.093 0.000 2.049 176 Q HA -0.195 4.145 4.340 -0.000 0.000 0.198 176 Q C 1.824 177.810 176.000 -0.023 0.000 0.971 176 Q CA 2.128 57.878 55.803 -0.089 0.000 0.833 176 Q CB -0.186 28.437 28.738 -0.191 0.000 0.896 176 Q HN 0.364 nan 8.270 nan 0.000 0.434 177 E N -0.491 119.700 120.200 -0.015 0.000 2.085 177 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 177 E C 1.730 178.335 176.600 0.008 0.000 0.994 177 E CA 2.322 58.727 56.400 0.009 0.000 0.801 177 E CB -0.737 28.971 29.700 0.013 0.000 0.743 177 E HN 0.425 nan 8.360 nan 0.000 0.453 178 T N 0.480 115.034 114.554 0.000 0.000 2.674 178 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 178 T C 1.434 176.136 174.700 0.004 0.000 1.039 178 T CA 1.679 63.781 62.100 0.003 0.000 1.150 178 T CB -0.333 68.534 68.868 -0.001 0.000 0.864 178 T HN 0.310 nan 8.240 nan 0.000 0.427 179 E N 0.228 120.428 120.200 0.000 0.000 2.482 179 E HA 0.059 4.409 4.350 -0.000 0.000 0.196 179 E C 1.896 178.503 176.600 0.012 0.000 1.047 179 E CA -0.044 56.358 56.400 0.004 0.000 0.869 179 E CB 0.066 29.765 29.700 -0.001 0.000 0.836 179 E HN 0.214 nan 8.360 nan 0.000 0.520 180 V N 0.449 120.373 119.914 0.016 0.000 2.341 180 V HA -0.083 4.037 4.120 -0.000 0.000 0.240 180 V C 1.180 177.286 176.094 0.019 0.000 1.035 180 V CA 0.807 63.122 62.300 0.026 0.000 1.033 180 V CB 0.098 31.944 31.823 0.038 0.000 0.678 180 V HN 0.155 nan 8.190 nan 0.000 0.464 181 E N 0.000 120.210 120.200 0.016 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.408 56.400 0.013 0.000 0.976 181 E CB 0.000 29.708 29.700 0.013 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440