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 1s80_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLTLDVWQHI RQEAKELAEN EPXLASFFHS TILKHQNLGG ALSYLLANKL DATA SEQUENCE ANPIXPAISL REIIEEAYQS NPSIIDCAAC DIQAVRHRDP AVELWSTPLL DATA SEQUENCE YLKGFHAIQS YRITHYLWNQ NRKSLALYLQ NQISVAFDVD IHPAAKIGHG DATA SEQUENCE IXFDHATGIV VGETSVIEND VSILQGVTLG GTGKESGDRH PKVREGVXIG DATA SEQUENCE AGAKILGNIE VGKYAKIGAN SVVLNPVPEY ATAAGVPARI V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.020 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 1 L N 3.590 124.804 121.223 -0.015 0.000 2.027 1 L HA -0.049 4.291 4.340 0.000 0.000 0.206 1 L C 2.253 179.119 176.870 -0.006 0.000 1.074 1 L CA 2.129 56.967 54.840 -0.003 0.000 0.745 1 L CB -0.706 41.359 42.059 0.011 0.000 0.898 1 L HN 0.838 nan 8.230 nan 0.000 0.433 2 T N 0.553 115.098 114.554 -0.016 0.000 2.597 2 T HA -0.256 4.094 4.350 0.000 0.000 0.267 2 T C 1.963 176.677 174.700 0.023 0.000 1.053 2 T CA 1.448 63.540 62.100 -0.014 0.000 1.165 2 T CB -0.265 68.568 68.868 -0.059 0.000 0.863 2 T HN 0.172 nan 8.240 nan 0.000 0.427 3 L N 1.035 122.265 121.223 0.011 0.000 2.046 3 L HA -0.133 4.207 4.340 0.000 0.000 0.208 3 L C 2.409 179.288 176.870 0.015 0.000 1.077 3 L CA 1.836 56.703 54.840 0.047 0.000 0.747 3 L CB -1.115 40.950 42.059 0.009 0.000 0.896 3 L HN 0.283 nan 8.230 nan 0.000 0.432 4 D N -0.385 119.985 120.400 -0.050 0.000 2.097 4 D HA -0.150 4.490 4.640 0.000 0.000 0.195 4 D C 2.325 178.510 176.300 -0.192 0.000 0.989 4 D CA 0.968 54.884 54.000 -0.141 0.000 0.827 4 D CB -0.115 40.621 40.800 -0.106 0.000 0.966 4 D HN 0.071 nan 8.370 nan 0.000 0.456 5 V N 0.626 120.458 119.914 -0.136 0.000 2.295 5 V HA -0.207 3.913 4.120 0.000 0.000 0.246 5 V C 2.181 178.266 176.094 -0.016 0.000 1.049 5 V CA 1.439 63.627 62.300 -0.186 0.000 1.024 5 V CB -0.502 31.327 31.823 0.009 0.000 0.648 5 V HN 0.423 nan 8.190 nan 0.000 0.447 6 W N 0.424 121.644 121.300 -0.135 0.000 2.338 6 W HA -0.234 4.426 4.660 -0.000 0.000 0.304 6 W C 2.446 178.885 176.519 -0.133 0.000 1.212 6 W CA 1.514 58.798 57.345 -0.102 0.000 1.264 6 W CB -0.044 29.368 29.460 -0.080 0.000 1.142 6 W HN 0.288 nan 8.180 nan 0.000 0.512 7 Q N -0.458 119.201 119.800 -0.234 0.000 2.124 7 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 7 Q C 1.935 177.675 176.000 -0.434 0.000 0.977 7 Q CA 1.493 57.060 55.803 -0.392 0.000 0.850 7 Q CB -1.311 27.222 28.738 -0.341 0.000 0.901 7 Q HN 0.497 nan 8.270 nan 0.000 0.429 8 H N -0.196 118.629 119.070 -0.408 0.000 2.387 8 H HA -0.003 4.553 4.556 0.000 0.000 0.299 8 H C 2.141 177.286 175.328 -0.305 0.000 1.090 8 H CA 1.062 56.840 56.048 -0.450 0.000 1.332 8 H CB 0.055 29.245 29.762 -0.954 0.000 1.386 8 H HN 0.218 nan 8.280 nan 0.000 0.516 9 I N 0.253 120.714 120.570 -0.182 0.000 2.333 9 I HA -0.178 3.992 4.170 0.000 0.000 0.246 9 I C 2.563 178.468 176.117 -0.353 0.000 1.106 9 I CA 0.682 61.882 61.300 -0.167 0.000 1.411 9 I CB -0.056 37.906 38.000 -0.063 0.000 1.082 9 I HN 0.082 nan 8.210 nan 0.000 0.420 10 R N 0.239 120.376 120.500 -0.605 0.000 2.096 10 R HA -0.165 4.175 4.340 0.000 0.000 0.235 10 R C 2.299 178.384 176.300 -0.358 0.000 1.127 10 R CA 0.986 56.743 56.100 -0.570 0.000 0.968 10 R CB -0.265 29.617 30.300 -0.698 0.000 0.861 10 R HN 0.417 nan 8.270 nan 0.000 0.440 11 Q N 0.924 120.549 119.800 -0.291 0.000 2.020 11 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 11 Q C 1.936 177.835 176.000 -0.168 0.000 0.982 11 Q CA 1.685 57.369 55.803 -0.199 0.000 0.838 11 Q CB -0.060 28.586 28.738 -0.153 0.000 0.899 11 Q HN 0.478 nan 8.270 nan 0.000 0.423 12 E N 0.348 120.464 120.200 -0.140 0.000 2.110 12 E HA -0.163 4.187 4.350 0.000 0.000 0.193 12 E C 1.903 178.348 176.600 -0.259 0.000 0.988 12 E CA 0.953 57.273 56.400 -0.133 0.000 0.804 12 E CB -0.115 29.555 29.700 -0.051 0.000 0.745 12 E HN 0.336 nan 8.360 nan 0.000 0.458 13 A N 1.610 124.245 122.820 -0.309 0.000 1.902 13 A HA -0.245 4.075 4.320 0.000 0.000 0.217 13 A C 1.942 179.254 177.584 -0.452 0.000 1.181 13 A CA 1.597 53.362 52.037 -0.453 0.000 0.623 13 A CB -0.289 18.513 19.000 -0.329 0.000 0.818 13 A HN 0.056 nan 8.150 nan 0.000 0.443 14 K N -0.663 119.548 120.400 -0.314 0.000 2.057 14 K HA -0.174 4.146 4.320 0.000 0.000 0.207 14 K C 2.140 178.631 176.600 -0.183 0.000 1.049 14 K CA 1.600 57.750 56.287 -0.229 0.000 0.931 14 K CB -0.120 32.280 32.500 -0.166 0.000 0.714 14 K HN 0.619 nan 8.250 nan 0.000 0.440 15 E N 1.373 121.463 120.200 -0.183 0.000 2.051 15 E HA -0.154 4.196 4.350 0.000 0.000 0.192 15 E C 1.854 178.349 176.600 -0.174 0.000 0.991 15 E CA 1.086 57.403 56.400 -0.139 0.000 0.799 15 E CB -0.161 29.472 29.700 -0.111 0.000 0.748 15 E HN 0.166 nan 8.360 nan 0.000 0.449 16 L N 0.206 121.241 121.223 -0.314 0.000 2.083 16 L HA -0.159 4.181 4.340 0.000 0.000 0.209 16 L C 2.577 179.239 176.870 -0.347 0.000 1.083 16 L CA 1.123 55.711 54.840 -0.420 0.000 0.752 16 L CB -0.546 41.022 42.059 -0.818 0.000 0.899 16 L HN 0.267 nan 8.230 nan 0.000 0.433 17 A N -0.292 122.315 122.820 -0.356 0.000 1.933 17 A HA -0.246 4.074 4.320 0.000 0.000 0.218 17 A C 2.201 179.832 177.584 0.079 0.000 1.175 17 A CA 1.804 53.859 52.037 0.030 0.000 0.628 17 A CB -0.420 18.620 19.000 0.067 0.000 0.814 17 A HN 0.383 nan 8.150 nan 0.000 0.444 18 E N -0.037 120.167 120.200 0.006 0.000 2.110 18 E HA -0.163 4.187 4.350 0.000 0.000 0.193 18 E C 1.661 178.282 176.600 0.036 0.000 0.988 18 E CA 1.528 57.943 56.400 0.024 0.000 0.804 18 E CB -0.066 29.630 29.700 -0.006 0.000 0.745 18 E HN 0.629 nan 8.360 nan 0.000 0.458 19 N N -0.125 118.592 118.700 0.027 0.000 2.290 19 N HA -0.041 4.699 4.740 0.000 0.000 0.179 19 N C -0.034 175.527 175.510 0.085 0.000 1.016 19 N CA 0.611 53.688 53.050 0.044 0.000 0.871 19 N CB 0.347 38.851 38.487 0.029 0.000 0.987 19 N HN -0.051 nan 8.380 nan 0.000 0.431 20 E N 1.329 121.613 120.200 0.140 0.000 2.489 20 E HA 0.263 4.613 4.350 0.000 0.000 0.232 20 E C -2.499 174.226 176.600 0.208 0.000 0.990 20 E CA -2.779 53.732 56.400 0.186 0.000 0.768 20 E CB 0.742 30.599 29.700 0.261 0.000 1.270 20 E HN 0.081 nan 8.360 nan 0.000 0.423 24 A N -0.530 122.481 122.820 0.318 0.000 1.877 24 A HA -0.120 4.200 4.320 0.000 0.000 0.216 24 A C 2.206 180.024 177.584 0.390 0.000 1.186 24 A CA 2.383 54.669 52.037 0.414 0.000 0.620 24 A CB -0.323 18.850 19.000 0.289 0.000 0.822 24 A HN 0.326 nan 8.150 nan 0.000 0.443 25 S N -1.144 114.708 115.700 0.254 0.000 2.402 25 S HA -0.087 4.384 4.470 0.000 0.000 0.229 25 S C 1.591 176.312 174.600 0.202 0.000 1.021 25 S CA 1.233 59.557 58.200 0.206 0.000 0.974 25 S CB -0.480 62.801 63.200 0.134 0.000 0.800 25 S HN 0.638 nan 8.310 nan 0.000 0.484 26 F N 1.976 121.928 119.950 0.003 0.000 2.102 26 F HA -0.090 4.437 4.527 0.001 0.000 0.298 26 F C 1.585 177.317 175.800 -0.113 0.000 1.105 26 F CA 1.224 59.169 58.000 -0.093 0.000 1.239 26 F CB -0.708 38.159 39.000 -0.222 0.000 0.991 26 F HN 0.179 nan 8.300 nan 0.000 0.474 27 F N -0.334 119.516 119.950 -0.167 0.000 2.171 27 F HA -0.215 4.313 4.527 0.000 0.000 0.300 27 F C 2.768 178.381 175.800 -0.311 0.000 1.090 27 F CA 1.580 59.381 58.000 -0.331 0.000 1.293 27 F CB -0.746 38.141 39.000 -0.188 0.000 1.013 27 F HN 0.097 nan 8.300 nan 0.000 0.486 28 H N -0.424 118.657 119.070 0.018 0.000 2.333 28 H HA -0.092 4.464 4.556 0.000 0.000 0.302 28 H C 2.483 177.701 175.328 -0.182 0.000 1.075 28 H CA 1.875 57.889 56.048 -0.058 0.000 1.348 28 H CB -0.361 29.389 29.762 -0.020 0.000 1.393 28 H HN 0.256 nan 8.280 nan 0.000 0.509 29 S N -0.409 115.242 115.700 -0.082 0.000 2.436 29 S HA -0.054 4.416 4.470 0.000 0.000 0.228 29 S C 2.045 176.287 174.600 -0.596 0.000 1.014 29 S CA 1.086 59.117 58.200 -0.281 0.000 0.950 29 S CB -0.221 62.918 63.200 -0.101 0.000 0.784 29 S HN 0.207 nan 8.310 nan 0.000 0.504 30 T N 1.798 116.094 114.554 -0.429 0.000 2.894 30 T HA 0.345 4.695 4.350 0.000 0.000 0.258 30 T C 1.559 176.253 174.700 -0.010 0.000 1.043 30 T CA 1.060 62.962 62.100 -0.329 0.000 1.141 30 T CB -0.155 68.445 68.868 -0.447 0.000 0.873 30 T HN 0.377 nan 8.240 nan 0.000 0.449 31 I N -0.629 119.905 120.570 -0.060 0.000 3.534 31 I HA 0.211 4.381 4.170 0.000 0.000 0.251 31 I C 1.727 177.856 176.117 0.021 0.000 1.136 31 I CA 0.193 61.560 61.300 0.111 0.000 1.475 31 I CB 0.087 38.065 38.000 -0.038 0.000 1.526 31 I HN 0.012 nan 8.210 nan 0.000 0.454 32 L N 1.491 122.618 121.223 -0.161 0.000 2.275 32 L HA -0.143 4.197 4.340 0.000 0.000 0.215 32 L C 1.654 178.478 176.870 -0.076 0.000 1.119 32 L CA 1.257 55.988 54.840 -0.182 0.000 0.790 32 L CB -0.445 41.390 42.059 -0.374 0.000 0.919 32 L HN 0.319 nan 8.230 nan 0.000 0.443 33 K N -1.550 118.762 120.400 -0.146 0.000 2.493 33 K HA 0.166 4.486 4.320 0.000 0.000 0.207 33 K C -0.262 176.210 176.600 -0.213 0.000 1.033 33 K CA -0.102 56.092 56.287 -0.155 0.000 1.161 33 K CB -0.078 32.321 32.500 -0.169 0.000 0.873 33 K HN 0.227 nan 8.250 nan 0.000 0.491 34 H N 0.161 119.307 119.070 0.126 0.000 2.569 34 H HA 0.243 4.799 4.556 0.000 0.000 0.357 34 H C 0.264 175.747 175.328 0.258 0.000 1.153 34 H CA -1.115 55.021 56.048 0.146 0.000 1.193 34 H CB 1.860 31.695 29.762 0.121 0.000 1.602 34 H HN 0.002 nan 8.280 nan 0.000 0.523 35 Q N 1.146 121.109 119.800 0.272 0.000 2.331 35 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 35 Q C -0.244 175.850 176.000 0.157 0.000 0.944 35 Q CA 0.586 56.522 55.803 0.221 0.000 0.892 35 Q CB 0.022 28.821 28.738 0.103 0.000 0.983 35 Q HN 0.679 nan 8.270 nan 0.000 0.482 36 N N -1.963 116.580 118.700 -0.261 0.000 2.825 36 N HA 0.146 4.887 4.740 0.000 0.000 0.253 36 N C -0.000 174.593 175.510 -1.529 0.000 1.426 36 N CA -0.605 51.872 53.050 -0.956 0.000 0.851 36 N CB 0.376 38.584 38.487 -0.465 0.000 1.470 36 N HN -0.154 nan 8.380 nan 0.000 0.517 37 L N 0.120 120.432 121.223 -1.517 0.000 2.083 37 L HA 0.221 4.561 4.340 0.000 0.000 0.209 37 L C 1.871 178.403 176.870 -0.564 0.000 1.083 37 L CA 2.355 56.564 54.840 -1.052 0.000 0.752 37 L CB -0.930 40.844 42.059 -0.476 0.000 0.899 37 L HN 0.918 nan 8.230 nan 0.000 0.433 38 G N -1.496 107.024 108.800 -0.466 0.000 2.448 38 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 38 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 38 G C 1.478 176.327 174.900 -0.084 0.000 1.135 38 G CA 0.452 45.391 45.100 -0.268 0.000 0.784 38 G HN 0.570 nan 8.290 nan 0.000 0.543 39 G N 1.020 109.659 108.800 -0.267 0.000 2.402 39 G HA2 0.105 4.065 3.960 0.000 0.000 0.216 39 G HA3 0.105 4.065 3.960 0.000 0.000 0.216 39 G C 1.979 176.531 174.900 -0.579 0.000 1.162 39 G CA 1.362 46.239 45.100 -0.371 0.000 0.777 39 G HN 0.548 nan 8.290 nan 0.000 0.539 40 A N 0.281 122.840 122.820 -0.434 0.000 1.897 40 A HA 0.214 4.534 4.320 0.000 0.000 0.215 40 A C 2.352 179.971 177.584 0.060 0.000 1.181 40 A CA 0.944 52.905 52.037 -0.128 0.000 0.620 40 A CB -0.376 18.706 19.000 0.135 0.000 0.821 40 A HN 0.334 nan 8.150 nan 0.000 0.443 41 L N 0.423 121.681 121.223 0.058 0.000 2.005 41 L HA -0.176 4.164 4.340 0.000 0.000 0.207 41 L C 3.050 180.038 176.870 0.196 0.000 1.072 41 L CA 2.027 56.975 54.840 0.180 0.000 0.744 41 L CB -0.421 41.742 42.059 0.174 0.000 0.895 41 L HN 0.628 nan 8.230 nan 0.000 0.433 42 S N -1.373 114.441 115.700 0.190 0.000 2.399 42 S HA -0.290 4.180 4.470 0.000 0.000 0.231 42 S C 1.906 176.538 174.600 0.053 0.000 1.022 42 S CA 1.112 59.340 58.200 0.048 0.000 0.983 42 S CB -0.892 62.264 63.200 -0.073 0.000 0.803 42 S HN 0.503 nan 8.310 nan 0.000 0.480 43 Y N 2.270 122.548 120.300 -0.036 0.000 2.089 43 Y HA -0.043 4.507 4.550 0.000 0.000 0.282 43 Y C 2.182 178.119 175.900 0.061 0.000 1.139 43 Y CA 1.699 59.811 58.100 0.020 0.000 1.123 43 Y CB -0.528 37.968 38.460 0.059 0.000 0.980 43 Y HN 0.181 nan 8.280 nan 0.000 0.493 44 L N -0.394 120.992 121.223 0.270 0.000 2.012 44 L HA -0.292 4.048 4.340 0.000 0.000 0.210 44 L C 2.450 179.347 176.870 0.045 0.000 1.073 44 L CA 1.499 56.439 54.840 0.166 0.000 0.748 44 L CB -0.684 41.486 42.059 0.185 0.000 0.891 44 L HN 0.325 nan 8.230 nan 0.000 0.431 45 L N -0.898 120.362 121.223 0.062 0.000 2.093 45 L HA -0.173 4.167 4.340 0.000 0.000 0.208 45 L C 2.862 179.752 176.870 0.033 0.000 1.085 45 L CA 0.984 55.865 54.840 0.068 0.000 0.755 45 L CB -0.809 41.300 42.059 0.083 0.000 0.904 45 L HN 0.252 nan 8.230 nan 0.000 0.435 46 A N 0.466 123.273 122.820 -0.021 0.000 1.877 46 A HA -0.228 4.092 4.320 0.000 0.000 0.216 46 A C 2.081 179.621 177.584 -0.074 0.000 1.186 46 A CA 1.934 53.937 52.037 -0.058 0.000 0.620 46 A CB -0.615 18.325 19.000 -0.099 0.000 0.822 46 A HN 0.411 nan 8.150 nan 0.000 0.443 47 N N 0.033 118.661 118.700 -0.120 0.000 2.094 47 N HA -0.148 4.592 4.740 0.000 0.000 0.191 47 N C 1.604 177.092 175.510 -0.038 0.000 1.023 47 N CA 1.659 54.650 53.050 -0.100 0.000 0.857 47 N CB -0.297 38.122 38.487 -0.113 0.000 1.013 47 N HN 0.582 nan 8.380 nan 0.000 0.426 48 K N 0.198 120.597 120.400 -0.002 0.000 2.228 48 K HA 0.120 4.440 4.320 0.000 0.000 0.202 48 K C 1.385 177.946 176.600 -0.064 0.000 1.051 48 K CA 0.458 56.755 56.287 0.016 0.000 0.960 48 K CB 0.180 32.772 32.500 0.153 0.000 0.743 48 K HN 0.163 nan 8.250 nan 0.000 0.458 49 L N 0.857 122.056 121.223 -0.040 0.000 2.628 49 L HA 0.218 4.558 4.340 0.000 0.000 0.229 49 L C 0.539 177.384 176.870 -0.041 0.000 1.137 49 L CA -0.619 54.175 54.840 -0.078 0.000 0.909 49 L CB 0.209 42.253 42.059 -0.025 0.000 1.137 49 L HN -0.026 nan 8.230 nan 0.000 0.470 50 A N 1.215 124.016 122.820 -0.031 0.000 2.498 50 A HA 0.254 4.574 4.320 0.000 0.000 0.239 50 A C 0.063 177.649 177.584 0.004 0.000 1.068 50 A CA 0.338 52.370 52.037 -0.008 0.000 0.766 50 A CB 0.152 19.137 19.000 -0.026 0.000 1.003 50 A HN 0.418 nan 8.150 nan 0.000 0.497 51 N N 1.734 120.460 118.700 0.044 0.000 2.598 51 N HA 0.295 5.035 4.740 0.000 0.000 0.263 51 N C -2.603 172.939 175.510 0.053 0.000 1.254 51 N CA -1.230 51.855 53.050 0.058 0.000 0.863 51 N CB 1.898 40.460 38.487 0.124 0.000 1.586 51 N HN 0.109 nan 8.380 nan 0.000 0.491 52 P HA 0.012 nan 4.420 nan 0.000 0.217 52 P C 0.605 177.911 177.300 0.009 0.000 1.148 52 P CA 0.981 64.091 63.100 0.017 0.000 0.828 52 P CB 0.265 31.974 31.700 0.013 0.000 0.783 56 A N 0.385 123.187 122.820 -0.030 0.000 1.948 56 A HA -0.193 4.127 4.320 0.000 0.000 0.220 56 A C 1.863 179.413 177.584 -0.057 0.000 1.177 56 A CA 2.090 54.093 52.037 -0.057 0.000 0.636 56 A CB -0.825 18.117 19.000 -0.098 0.000 0.815 56 A HN 0.608 nan 8.150 nan 0.000 0.449 57 I N -0.914 119.631 120.570 -0.041 0.000 2.315 57 I HA -0.190 3.980 4.170 0.000 0.000 0.248 57 I C 2.420 178.522 176.117 -0.026 0.000 1.117 57 I CA 1.646 62.930 61.300 -0.028 0.000 1.404 57 I CB 0.004 37.996 38.000 -0.013 0.000 1.071 57 I HN 0.271 nan 8.210 nan 0.000 0.419 58 S N 0.719 116.403 115.700 -0.027 0.000 2.345 58 S HA -0.091 4.380 4.470 0.000 0.000 0.219 58 S C 1.909 176.488 174.600 -0.036 0.000 1.031 58 S CA 1.030 59.212 58.200 -0.030 0.000 0.984 58 S CB -0.381 62.800 63.200 -0.033 0.000 0.874 58 S HN 0.439 nan 8.310 nan 0.000 0.451 59 L N 1.551 122.755 121.223 -0.032 0.000 2.081 59 L HA -0.183 4.157 4.340 0.000 0.000 0.212 59 L C 2.855 179.686 176.870 -0.064 0.000 1.080 59 L CA 1.338 56.159 54.840 -0.031 0.000 0.754 59 L CB -0.271 41.781 42.059 -0.011 0.000 0.893 59 L HN 0.259 nan 8.230 nan 0.000 0.433 60 R N 0.255 120.714 120.500 -0.069 0.000 2.091 60 R HA -0.204 4.136 4.340 0.000 0.000 0.238 60 R C 1.969 178.206 176.300 -0.105 0.000 1.136 60 R CA 1.814 57.861 56.100 -0.088 0.000 0.959 60 R CB -0.261 30.006 30.300 -0.053 0.000 0.856 60 R HN 0.558 nan 8.270 nan 0.000 0.437 61 E N -0.039 120.117 120.200 -0.073 0.000 2.085 61 E HA -0.196 4.154 4.350 0.000 0.000 0.194 61 E C 2.121 178.663 176.600 -0.097 0.000 0.994 61 E CA 1.445 57.803 56.400 -0.071 0.000 0.801 61 E CB -0.203 29.472 29.700 -0.043 0.000 0.743 61 E HN 0.352 nan 8.360 nan 0.000 0.453 62 I N 0.927 121.443 120.570 -0.090 0.000 2.226 62 I HA -0.259 3.911 4.170 0.000 0.000 0.245 62 I C 2.313 178.322 176.117 -0.179 0.000 1.100 62 I CA 1.037 62.286 61.300 -0.085 0.000 1.374 62 I CB -0.151 37.824 38.000 -0.041 0.000 1.057 62 I HN 0.093 nan 8.210 nan 0.000 0.413 63 I N 0.272 120.686 120.570 -0.261 0.000 2.394 63 I HA -0.244 3.926 4.170 0.000 0.000 0.251 63 I C 2.321 177.986 176.117 -0.753 0.000 1.136 63 I CA 1.392 62.388 61.300 -0.507 0.000 1.425 63 I CB -0.298 37.410 38.000 -0.486 0.000 1.079 63 I HN 0.244 nan 8.210 nan 0.000 0.425 64 E N 0.241 120.172 120.200 -0.449 0.000 2.112 64 E HA -0.189 4.161 4.350 0.000 0.000 0.190 64 E C 2.105 178.588 176.600 -0.194 0.000 0.979 64 E CA 0.401 56.617 56.400 -0.307 0.000 0.814 64 E CB 0.055 29.665 29.700 -0.150 0.000 0.762 64 E HN 0.285 nan 8.360 nan 0.000 0.460 65 E N 1.087 121.185 120.200 -0.171 0.000 2.049 65 E HA -0.237 4.113 4.350 0.000 0.000 0.198 65 E C 1.994 178.466 176.600 -0.213 0.000 1.007 65 E CA 1.351 57.684 56.400 -0.112 0.000 0.809 65 E CB -0.111 29.564 29.700 -0.042 0.000 0.749 65 E HN 0.210 nan 8.360 nan 0.000 0.450 66 A N 0.361 122.913 122.820 -0.445 0.000 1.908 66 A HA -0.198 4.122 4.320 0.000 0.000 0.218 66 A C 2.272 179.630 177.584 -0.376 0.000 1.181 66 A CA 1.597 53.082 52.037 -0.920 0.000 0.627 66 A CB -1.124 17.276 19.000 -1.001 0.000 0.818 66 A HN 0.484 nan 8.150 nan 0.000 0.445 67 Y N -0.862 119.254 120.300 -0.306 0.000 2.200 67 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 67 Y C 2.888 178.695 175.900 -0.154 0.000 1.137 67 Y CA 1.092 59.070 58.100 -0.203 0.000 1.163 67 Y CB -0.175 38.189 38.460 -0.160 0.000 0.988 67 Y HN 0.466 nan 8.280 nan 0.000 0.518 68 Q N 0.644 120.460 119.800 0.027 0.000 2.084 68 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 68 Q C 2.011 178.008 176.000 -0.005 0.000 0.978 68 Q CA 1.974 57.778 55.803 0.001 0.000 0.844 68 Q CB -0.137 28.596 28.738 -0.009 0.000 0.898 68 Q HN 0.393 nan 8.270 nan 0.000 0.426 69 S N -0.708 114.982 115.700 -0.017 0.000 2.605 69 S HA 0.117 4.588 4.470 0.000 0.000 0.217 69 S C 0.290 174.919 174.600 0.049 0.000 0.958 69 S CA -0.315 57.904 58.200 0.032 0.000 0.919 69 S CB 0.386 63.645 63.200 0.099 0.000 0.780 69 S HN 0.299 nan 8.310 nan 0.000 0.507 70 N N 0.976 119.677 118.700 0.002 0.000 2.926 70 N HA 0.238 4.978 4.740 0.000 0.000 0.201 70 N C -2.928 172.575 175.510 -0.012 0.000 1.419 70 N CA -0.827 52.236 53.050 0.021 0.000 0.838 70 N CB 1.168 39.686 38.487 0.052 0.000 1.534 70 N HN 0.009 nan 8.380 nan 0.000 0.569 71 P HA -0.102 nan 4.420 nan 0.000 0.221 71 P C 1.373 178.618 177.300 -0.091 0.000 1.145 71 P CA 1.191 64.250 63.100 -0.068 0.000 0.795 71 P CB 0.226 31.893 31.700 -0.056 0.000 0.775 72 S N -1.333 114.336 115.700 -0.051 0.000 2.447 72 S HA -0.098 4.372 4.470 0.000 0.000 0.233 72 S C 1.872 176.431 174.600 -0.069 0.000 1.006 72 S CA 0.607 58.773 58.200 -0.056 0.000 0.957 72 S CB -1.507 61.684 63.200 -0.015 0.000 0.773 72 S HN 0.086 nan 8.310 nan 0.000 0.507 73 I N 1.534 122.067 120.570 -0.062 0.000 2.151 73 I HA -0.220 3.950 4.170 0.000 0.000 0.243 73 I C 2.329 178.332 176.117 -0.191 0.000 1.080 73 I CA 1.628 62.883 61.300 -0.075 0.000 1.339 73 I CB -0.420 37.570 38.000 -0.017 0.000 1.039 73 I HN 0.295 nan 8.210 nan 0.000 0.409 74 I N 0.313 120.686 120.570 -0.329 0.000 2.315 74 I HA -0.276 3.894 4.170 0.000 0.000 0.248 74 I C 1.956 177.952 176.117 -0.202 0.000 1.117 74 I CA 1.252 62.321 61.300 -0.384 0.000 1.404 74 I CB -0.467 37.248 38.000 -0.475 0.000 1.071 74 I HN 0.235 nan 8.210 nan 0.000 0.419 75 D N 0.363 120.665 120.400 -0.163 0.000 2.218 75 D HA -0.151 4.489 4.640 0.000 0.000 0.204 75 D C 2.269 178.497 176.300 -0.121 0.000 0.976 75 D CA 1.171 55.092 54.000 -0.132 0.000 0.853 75 D CB -0.324 40.392 40.800 -0.141 0.000 0.939 75 D HN 0.403 nan 8.370 nan 0.000 0.481 76 C N 1.278 120.519 119.300 -0.098 0.000 2.446 76 C HA -0.016 4.445 4.460 0.000 0.000 0.277 76 C C 2.989 178.003 174.990 0.041 0.000 1.275 76 C CA 0.591 59.596 59.018 -0.022 0.000 1.727 76 C CB -0.940 26.817 27.740 0.028 0.000 2.010 76 C HN 0.370 nan 8.230 nan 0.000 0.486 77 A N 0.761 123.593 122.820 0.021 0.000 1.908 77 A HA -0.046 4.274 4.320 0.000 0.000 0.218 77 A C 2.361 180.087 177.584 0.237 0.000 1.181 77 A CA 2.328 54.453 52.037 0.147 0.000 0.627 77 A CB -0.919 18.133 19.000 0.086 0.000 0.818 77 A HN 0.595 nan 8.150 nan 0.000 0.445 78 A N -1.135 121.753 122.820 0.113 0.000 1.930 78 A HA -0.112 4.209 4.320 0.000 0.000 0.217 78 A C 2.295 179.967 177.584 0.146 0.000 1.175 78 A CA 1.556 53.669 52.037 0.125 0.000 0.627 78 A CB -1.227 17.811 19.000 0.063 0.000 0.815 78 A HN 0.624 nan 8.150 nan 0.000 0.443 79 C N -0.167 119.194 119.300 0.102 0.000 2.413 79 C HA -0.109 4.351 4.460 0.000 0.000 0.276 79 C C 2.343 177.424 174.990 0.151 0.000 1.236 79 C CA 1.082 60.174 59.018 0.123 0.000 1.735 79 C CB -1.181 26.635 27.740 0.127 0.000 2.031 79 C HN 0.603 nan 8.230 nan 0.000 0.474 80 D N 0.854 121.364 120.400 0.183 0.000 2.117 80 D HA -0.070 4.570 4.640 0.000 0.000 0.197 80 D C 1.936 178.340 176.300 0.174 0.000 0.987 80 D CA 1.034 55.161 54.000 0.211 0.000 0.829 80 D CB -0.449 40.528 40.800 0.296 0.000 0.961 80 D HN 0.456 nan 8.370 nan 0.000 0.460 81 I N 0.756 121.412 120.570 0.143 0.000 2.127 81 I HA -0.310 3.860 4.170 0.000 0.000 0.241 81 I C 2.628 178.736 176.117 -0.014 0.000 1.075 81 I CA 1.262 62.528 61.300 -0.058 0.000 1.334 81 I CB -0.252 37.739 38.000 -0.014 0.000 1.040 81 I HN 0.038 nan 8.210 nan 0.000 0.405 82 Q N 0.924 120.795 119.800 0.119 0.000 2.124 82 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 82 Q C 2.287 178.276 176.000 -0.020 0.000 0.977 82 Q CA 1.836 57.673 55.803 0.058 0.000 0.850 82 Q CB -0.088 28.799 28.738 0.249 0.000 0.901 82 Q HN 0.557 nan 8.270 nan 0.000 0.429 83 A N 0.061 122.901 122.820 0.032 0.000 1.908 83 A HA -0.157 4.163 4.320 0.000 0.000 0.218 83 A C 2.194 179.787 177.584 0.015 0.000 1.181 83 A CA 1.717 53.775 52.037 0.036 0.000 0.627 83 A CB -0.748 18.286 19.000 0.058 0.000 0.818 83 A HN 0.310 nan 8.150 nan 0.000 0.445 84 V N -0.210 119.688 119.914 -0.027 0.000 2.358 84 V HA -0.216 3.904 4.120 0.000 0.000 0.246 84 V C 2.633 178.655 176.094 -0.119 0.000 1.047 84 V CA 2.216 64.477 62.300 -0.064 0.000 1.035 84 V CB -0.809 30.962 31.823 -0.087 0.000 0.658 84 V HN 0.680 nan 8.190 nan 0.000 0.452 85 R N -0.670 119.708 120.500 -0.203 0.000 2.073 85 R HA -0.210 4.130 4.340 0.000 0.000 0.234 85 R C 2.568 178.732 176.300 -0.227 0.000 1.134 85 R CA 1.858 57.769 56.100 -0.314 0.000 0.952 85 R CB -0.512 29.401 30.300 -0.644 0.000 0.850 85 R HN 0.665 nan 8.270 nan 0.000 0.433 86 H N 0.320 119.238 119.070 -0.253 0.000 2.357 86 H HA -0.032 4.524 4.556 0.000 0.000 0.301 86 H C 1.721 176.987 175.328 -0.103 0.000 1.082 86 H CA 1.676 57.625 56.048 -0.165 0.000 1.342 86 H CB 0.246 29.942 29.762 -0.110 0.000 1.389 86 H HN 0.201 nan 8.280 nan 0.000 0.511 87 R N -0.054 120.458 120.500 0.021 0.000 2.173 87 R HA -0.012 4.328 4.340 0.000 0.000 0.208 87 R C 0.187 176.452 176.300 -0.058 0.000 1.035 87 R CA 0.342 56.443 56.100 0.002 0.000 1.004 87 R CB 0.294 30.632 30.300 0.063 0.000 0.917 87 R HN 0.165 nan 8.270 nan 0.000 0.462 88 D N 0.558 120.912 120.400 -0.078 0.000 2.359 88 D HA 0.112 4.752 4.640 0.000 0.000 0.230 88 D C -1.925 174.321 176.300 -0.089 0.000 1.118 88 D CA -2.466 51.488 54.000 -0.077 0.000 0.844 88 D CB 1.807 42.551 40.800 -0.093 0.000 1.059 88 D HN -0.168 nan 8.370 nan 0.000 0.493 89 P HA -0.088 nan 4.420 nan 0.000 0.218 89 P C 0.927 178.194 177.300 -0.055 0.000 1.148 89 P CA 1.053 64.112 63.100 -0.070 0.000 0.822 89 P CB 0.242 31.915 31.700 -0.045 0.000 0.784 90 A N -0.926 121.875 122.820 -0.032 0.000 2.067 90 A HA -0.010 4.310 4.320 0.000 0.000 0.219 90 A C 1.022 178.586 177.584 -0.034 0.000 1.158 90 A CA 0.794 52.821 52.037 -0.017 0.000 0.661 90 A CB -0.889 18.123 19.000 0.020 0.000 0.801 90 A HN 0.076 nan 8.150 nan 0.000 0.452 91 V N 0.792 120.667 119.914 -0.065 0.000 2.348 91 V HA 0.202 4.323 4.120 0.000 0.000 0.270 91 V C 0.500 176.513 176.094 -0.136 0.000 1.037 91 V CA -0.074 62.172 62.300 -0.090 0.000 0.872 91 V CB 0.807 32.560 31.823 -0.117 0.000 1.002 91 V HN 0.600 nan 8.190 nan 0.000 0.464 92 E N 3.475 123.606 120.200 -0.115 0.000 2.332 92 E HA 0.296 4.646 4.350 0.000 0.000 0.202 92 E C 0.108 176.602 176.600 -0.177 0.000 0.877 92 E CA -0.040 56.276 56.400 -0.139 0.000 0.979 92 E CB 0.553 30.208 29.700 -0.074 0.000 0.969 92 E HN 0.526 nan 8.360 nan 0.000 0.495 93 L N 0.540 121.701 121.223 -0.103 0.000 2.357 93 L HA 0.179 4.519 4.340 0.000 0.000 0.273 93 L C 0.366 177.172 176.870 -0.107 0.000 1.080 93 L CA -0.489 54.319 54.840 -0.054 0.000 0.803 93 L CB 0.689 42.778 42.059 0.049 0.000 1.174 93 L HN 0.200 nan 8.230 nan 0.000 0.443 94 W N -0.032 121.224 121.300 -0.074 0.000 2.467 94 W HA -0.137 4.523 4.660 0.000 0.000 0.275 94 W C 2.680 179.147 176.519 -0.086 0.000 1.239 94 W CA 0.951 58.242 57.345 -0.089 0.000 1.266 94 W CB -0.261 29.151 29.460 -0.080 0.000 1.112 94 W HN 0.721 nan 8.180 nan 0.000 0.576 95 S N -1.465 114.326 115.700 0.152 0.000 2.428 95 S HA -0.120 4.350 4.470 0.000 0.000 0.230 95 S C 1.657 176.252 174.600 -0.008 0.000 1.014 95 S CA 1.495 59.734 58.200 0.065 0.000 0.957 95 S CB -0.885 62.351 63.200 0.060 0.000 0.784 95 S HN 0.129 nan 8.310 nan 0.000 0.499 96 T N 3.830 118.405 114.554 0.036 0.000 2.652 96 T HA -0.012 4.338 4.350 0.000 0.000 0.267 96 T C -0.635 174.051 174.700 -0.024 0.000 1.039 96 T CA 1.841 64.004 62.100 0.105 0.000 1.153 96 T CB -1.443 67.520 68.868 0.158 0.000 0.863 96 T HN 0.408 nan 8.240 nan 0.000 0.428 97 P HA -0.037 nan 4.420 nan 0.000 0.216 97 P C 1.718 178.686 177.300 -0.554 0.000 1.153 97 P CA 0.766 63.627 63.100 -0.397 0.000 0.858 97 P CB -0.171 31.183 31.700 -0.577 0.000 0.789 98 L N -1.531 119.436 121.223 -0.427 0.000 2.046 98 L HA -0.167 4.173 4.340 0.000 0.000 0.208 98 L C 1.901 178.887 176.870 0.194 0.000 1.077 98 L CA 1.745 56.511 54.840 -0.124 0.000 0.747 98 L CB -0.542 41.520 42.059 0.005 0.000 0.896 98 L HN -0.003 nan 8.230 nan 0.000 0.432 99 L N -1.840 119.367 121.223 -0.027 0.000 2.202 99 L HA -0.077 4.263 4.340 0.000 0.000 0.205 99 L C 1.641 178.571 176.870 0.101 0.000 1.083 99 L CA 1.676 56.440 54.840 -0.126 0.000 0.790 99 L CB -0.607 40.968 42.059 -0.808 0.000 0.942 99 L HN 0.216 nan 8.230 nan 0.000 0.452 100 Y N -2.417 118.065 120.300 0.303 0.000 2.423 100 Y HA 0.310 4.860 4.550 0.000 0.000 0.257 100 Y C 0.398 176.378 175.900 0.132 0.000 1.087 100 Y CA -0.700 57.551 58.100 0.253 0.000 1.258 100 Y CB 0.853 39.410 38.460 0.162 0.000 1.237 100 Y HN -0.236 nan 8.280 nan 0.000 0.517 101 L N 3.061 124.292 121.223 0.013 0.000 2.257 101 L HA 0.248 4.588 4.340 0.000 0.000 0.290 101 L C 1.189 177.933 176.870 -0.210 0.000 1.044 101 L CA -0.319 54.488 54.840 -0.054 0.000 0.810 101 L CB 1.427 43.446 42.059 -0.066 0.000 1.193 101 L HN 0.231 nan 8.230 nan 0.000 0.425 102 K N 2.091 122.512 120.400 0.034 0.000 2.211 102 K HA -0.075 4.245 4.320 0.000 0.000 0.203 102 K C 1.564 178.088 176.600 -0.128 0.000 1.050 102 K CA 1.247 57.553 56.287 0.032 0.000 0.945 102 K CB -0.080 32.589 32.500 0.283 0.000 0.732 102 K HN 0.703 nan 8.250 nan 0.000 0.451 103 G N 1.322 110.115 108.800 -0.012 0.000 2.433 103 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 103 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 103 G C 1.269 176.128 174.900 -0.069 0.000 1.186 103 G CA 0.660 45.793 45.100 0.056 0.000 0.779 103 G HN 0.384 nan 8.290 nan 0.000 0.543 104 F N 1.528 121.334 119.950 -0.240 0.000 2.069 104 F HA -0.128 4.399 4.527 0.000 0.000 0.298 104 F C 2.677 178.309 175.800 -0.280 0.000 1.113 104 F CA 2.269 60.107 58.000 -0.270 0.000 1.214 104 F CB -0.612 38.218 39.000 -0.282 0.000 0.978 104 F HN 0.345 nan 8.300 nan 0.000 0.474 105 H N -0.510 118.367 119.070 -0.321 0.000 2.390 105 H HA -0.128 4.428 4.556 0.000 0.000 0.298 105 H C 2.345 177.244 175.328 -0.715 0.000 1.106 105 H CA 0.963 56.655 56.048 -0.593 0.000 1.297 105 H CB -0.390 28.906 29.762 -0.777 0.000 1.375 105 H HN 0.407 nan 8.280 nan 0.000 0.509 106 A N 0.772 123.234 122.820 -0.596 0.000 1.930 106 A HA -0.094 4.226 4.320 0.000 0.000 0.217 106 A C 2.335 179.848 177.584 -0.118 0.000 1.175 106 A CA 1.136 53.060 52.037 -0.188 0.000 0.627 106 A CB -0.496 18.534 19.000 0.049 0.000 0.815 106 A HN 0.302 nan 8.150 nan 0.000 0.443 107 I N -0.368 120.008 120.570 -0.323 0.000 2.142 107 I HA -0.263 3.907 4.170 0.000 0.000 0.240 107 I C 2.549 178.559 176.117 -0.178 0.000 1.078 107 I CA 1.190 62.273 61.300 -0.361 0.000 1.343 107 I CB -0.319 37.331 38.000 -0.585 0.000 1.046 107 I HN 0.256 nan 8.210 nan 0.000 0.405 108 Q N 0.331 119.920 119.800 -0.351 0.000 2.170 108 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 108 Q C 2.401 178.367 176.000 -0.057 0.000 0.976 108 Q CA 1.440 57.097 55.803 -0.243 0.000 0.858 108 Q CB -0.695 27.795 28.738 -0.413 0.000 0.907 108 Q HN 0.414 nan 8.270 nan 0.000 0.433 109 S N 0.465 116.154 115.700 -0.018 0.000 2.368 109 S HA -0.145 4.326 4.470 0.000 0.000 0.224 109 S C 1.705 176.352 174.600 0.078 0.000 1.029 109 S CA 1.028 59.276 58.200 0.081 0.000 0.988 109 S CB -0.444 62.884 63.200 0.213 0.000 0.838 109 S HN 0.560 nan 8.310 nan 0.000 0.462 110 Y N 2.879 123.175 120.300 -0.007 0.000 2.193 110 Y HA -0.192 4.358 4.550 0.000 0.000 0.285 110 Y C 2.111 178.035 175.900 0.040 0.000 1.166 110 Y CA 1.506 59.604 58.100 -0.004 0.000 1.181 110 Y CB -0.310 38.112 38.460 -0.063 0.000 0.976 110 Y HN 0.068 nan 8.280 nan 0.000 0.520 111 R N -0.042 120.274 120.500 -0.306 0.000 2.096 111 R HA -0.148 4.192 4.340 0.000 0.000 0.235 111 R C 2.004 178.234 176.300 -0.115 0.000 1.127 111 R CA 1.581 57.508 56.100 -0.288 0.000 0.968 111 R CB -0.368 29.912 30.300 -0.034 0.000 0.861 111 R HN 0.384 nan 8.270 nan 0.000 0.440 112 I N 1.019 121.560 120.570 -0.048 0.000 2.226 112 I HA -0.213 3.957 4.170 0.000 0.000 0.245 112 I C 2.686 178.832 176.117 0.049 0.000 1.100 112 I CA 1.925 63.228 61.300 0.007 0.000 1.374 112 I CB -1.804 36.186 38.000 -0.016 0.000 1.057 112 I HN 0.271 nan 8.210 nan 0.000 0.413 113 T N -1.946 112.598 114.554 -0.016 0.000 2.867 113 T HA -0.237 4.113 4.350 0.000 0.000 0.268 113 T C 1.956 176.685 174.700 0.049 0.000 1.057 113 T CA 1.557 63.673 62.100 0.027 0.000 1.136 113 T CB -0.667 68.207 68.868 0.010 0.000 0.874 113 T HN 0.328 nan 8.240 nan 0.000 0.466 114 H N 0.066 118.991 119.070 -0.241 0.000 2.357 114 H HA -0.009 4.547 4.556 0.000 0.000 0.301 114 H C 1.937 177.299 175.328 0.057 0.000 1.082 114 H CA 1.636 57.581 56.048 -0.172 0.000 1.342 114 H CB -0.797 28.686 29.762 -0.466 0.000 1.389 114 H HN 0.521 nan 8.280 nan 0.000 0.511 115 Y N 0.472 120.725 120.300 -0.077 0.000 2.165 115 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 115 Y C 2.127 178.004 175.900 -0.040 0.000 1.155 115 Y CA 1.816 59.870 58.100 -0.077 0.000 1.164 115 Y CB -0.376 38.065 38.460 -0.032 0.000 0.978 115 Y HN 0.210 nan 8.280 nan 0.000 0.513 116 L N -1.203 120.056 121.223 0.059 0.000 2.109 116 L HA -0.219 4.121 4.340 0.000 0.000 0.207 116 L C 2.532 179.387 176.870 -0.026 0.000 1.086 116 L CA 1.049 55.881 54.840 -0.014 0.000 0.760 116 L CB -0.792 41.328 42.059 0.101 0.000 0.910 116 L HN 0.500 nan 8.230 nan 0.000 0.437 117 W N 1.711 122.930 121.300 -0.135 0.000 2.354 117 W HA -0.220 4.440 4.660 0.000 0.000 0.315 117 W C 2.027 178.448 176.519 -0.162 0.000 1.206 117 W CA 1.581 58.860 57.345 -0.111 0.000 1.290 117 W CB -0.182 29.244 29.460 -0.056 0.000 1.152 117 W HN 0.257 nan 8.180 nan 0.000 0.489 118 N N 0.323 118.978 118.700 -0.076 0.000 2.443 118 N HA -0.130 4.610 4.740 0.000 0.000 0.184 118 N C 1.086 176.433 175.510 -0.272 0.000 1.037 118 N CA 1.114 54.048 53.050 -0.194 0.000 0.896 118 N CB -0.462 37.881 38.487 -0.240 0.000 0.959 118 N HN 0.318 nan 8.380 nan 0.000 0.442 119 Q N 0.624 120.223 119.800 -0.335 0.000 2.211 119 Q HA 0.168 4.508 4.340 0.000 0.000 0.231 119 Q C -0.445 175.407 176.000 -0.248 0.000 0.865 119 Q CA -0.264 55.352 55.803 -0.312 0.000 0.997 119 Q CB -0.274 28.221 28.738 -0.406 0.000 1.101 119 Q HN 0.222 nan 8.270 nan 0.000 0.468 120 N N 2.071 120.599 118.700 -0.286 0.000 2.698 120 N HA -0.214 4.526 4.740 0.000 0.000 0.258 120 N C -0.679 174.689 175.510 -0.236 0.000 0.978 120 N CA 0.774 53.638 53.050 -0.311 0.000 0.777 120 N CB -0.585 37.751 38.487 -0.252 0.000 0.907 120 N HN 0.378 nan 8.380 nan 0.000 0.543 121 R N 0.714 121.093 120.500 -0.202 0.000 2.664 121 R HA 0.187 4.527 4.340 0.000 0.000 0.281 121 R C 0.909 177.165 176.300 -0.073 0.000 1.383 121 R CA -0.431 55.599 56.100 -0.116 0.000 1.563 121 R CB 0.801 31.058 30.300 -0.071 0.000 1.131 121 R HN 0.166 nan 8.270 nan 0.000 0.599 122 K N -0.053 120.271 120.400 -0.126 0.000 2.242 122 K HA 0.067 4.387 4.320 0.000 0.000 0.200 122 K C 1.538 178.190 176.600 0.087 0.000 1.050 122 K CA 0.468 56.716 56.287 -0.065 0.000 0.981 122 K CB 0.350 32.621 32.500 -0.383 0.000 0.795 122 K HN 0.130 nan 8.250 nan 0.000 0.477 123 S N 2.228 117.947 115.700 0.032 0.000 2.365 123 S HA -0.161 4.309 4.470 0.000 0.000 0.225 123 S C 1.899 176.565 174.600 0.111 0.000 1.039 123 S CA 1.215 59.454 58.200 0.065 0.000 1.033 123 S CB -0.283 62.928 63.200 0.018 0.000 0.887 123 S HN 0.237 nan 8.310 nan 0.000 0.447 124 L N 0.728 122.000 121.223 0.082 0.000 2.056 124 L HA -0.131 4.209 4.340 0.000 0.000 0.207 124 L C 2.651 179.630 176.870 0.182 0.000 1.078 124 L CA 1.305 56.213 54.840 0.113 0.000 0.749 124 L CB -0.640 41.453 42.059 0.056 0.000 0.901 124 L HN 0.377 nan 8.230 nan 0.000 0.433 125 A N -0.169 122.757 122.820 0.176 0.000 1.908 125 A HA -0.203 4.117 4.320 0.000 0.000 0.218 125 A C 2.140 179.814 177.584 0.149 0.000 1.181 125 A CA 1.439 53.593 52.037 0.195 0.000 0.627 125 A CB -0.623 18.581 19.000 0.340 0.000 0.818 125 A HN 0.452 nan 8.150 nan 0.000 0.445 126 L N -2.209 119.121 121.223 0.178 0.000 2.109 126 L HA -0.143 4.197 4.340 0.000 0.000 0.207 126 L C 2.595 179.527 176.870 0.103 0.000 1.086 126 L CA 1.625 56.534 54.840 0.116 0.000 0.760 126 L CB -0.667 41.484 42.059 0.154 0.000 0.910 126 L HN 0.637 nan 8.230 nan 0.000 0.437 127 Y N 0.959 121.278 120.300 0.033 0.000 2.181 127 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 127 Y C 2.314 178.218 175.900 0.007 0.000 1.146 127 Y CA 1.570 59.679 58.100 0.015 0.000 1.164 127 Y CB -0.139 38.328 38.460 0.011 0.000 0.982 127 Y HN 0.004 nan 8.280 nan 0.000 0.515 128 L N 0.218 121.455 121.223 0.024 0.000 2.156 128 L HA -0.190 4.150 4.340 0.000 0.000 0.208 128 L C 2.673 179.486 176.870 -0.095 0.000 1.095 128 L CA 1.524 56.320 54.840 -0.073 0.000 0.770 128 L CB -0.677 41.428 42.059 0.077 0.000 0.914 128 L HN 0.340 nan 8.230 nan 0.000 0.439 129 Q N 0.750 120.520 119.800 -0.050 0.000 2.077 129 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 129 Q C 2.052 178.007 176.000 -0.075 0.000 0.989 129 Q CA 2.172 57.947 55.803 -0.046 0.000 0.853 129 Q CB -0.180 28.515 28.738 -0.072 0.000 0.907 129 Q HN 0.521 nan 8.270 nan 0.000 0.418 130 N N -0.962 117.664 118.700 -0.124 0.000 2.142 130 N HA -0.183 4.557 4.740 0.000 0.000 0.186 130 N C 1.706 177.097 175.510 -0.198 0.000 1.023 130 N CA 1.103 54.068 53.050 -0.142 0.000 0.852 130 N CB 0.083 38.482 38.487 -0.147 0.000 0.998 130 N HN 0.330 nan 8.380 nan 0.000 0.424 131 Q N 0.849 120.467 119.800 -0.303 0.000 2.084 131 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 131 Q C 2.347 178.184 176.000 -0.272 0.000 0.978 131 Q CA 0.828 56.441 55.803 -0.316 0.000 0.844 131 Q CB -0.307 28.200 28.738 -0.385 0.000 0.898 131 Q HN 0.544 nan 8.270 nan 0.000 0.426 132 I N 0.497 120.969 120.570 -0.164 0.000 2.179 132 I HA -0.275 3.895 4.170 0.000 0.000 0.242 132 I C 2.619 178.698 176.117 -0.064 0.000 1.088 132 I CA 1.306 62.566 61.300 -0.068 0.000 1.357 132 I CB -0.425 37.660 38.000 0.143 0.000 1.051 132 I HN 0.135 nan 8.210 nan 0.000 0.409 133 S N 0.207 115.886 115.700 -0.035 0.000 2.400 133 S HA -0.145 4.325 4.470 0.000 0.000 0.232 133 S C 2.005 176.570 174.600 -0.058 0.000 1.025 133 S CA 1.499 59.690 58.200 -0.015 0.000 0.993 133 S CB -0.210 62.978 63.200 -0.021 0.000 0.808 133 S HN 0.242 nan 8.310 nan 0.000 0.478 134 V N 1.417 121.254 119.914 -0.129 0.000 2.302 134 V HA 0.059 4.179 4.120 0.000 0.000 0.243 134 V C 2.882 178.866 176.094 -0.183 0.000 1.036 134 V CA 1.538 63.757 62.300 -0.134 0.000 1.020 134 V CB -1.200 30.535 31.823 -0.146 0.000 0.657 134 V HN 0.592 nan 8.190 nan 0.000 0.453 135 A N -0.627 121.972 122.820 -0.368 0.000 1.902 135 A HA -0.116 4.204 4.320 0.000 0.000 0.217 135 A C 1.878 179.217 177.584 -0.409 0.000 1.181 135 A CA 1.926 53.624 52.037 -0.564 0.000 0.623 135 A CB -0.496 17.820 19.000 -1.140 0.000 0.818 135 A HN 0.592 nan 8.150 nan 0.000 0.443 136 F N -1.168 118.815 119.950 0.055 0.000 2.728 136 F HA 0.170 4.697 4.527 0.000 0.000 0.314 136 F C 0.039 175.883 175.800 0.073 0.000 1.094 136 F CA -0.013 58.039 58.000 0.087 0.000 1.217 136 F CB 0.552 39.621 39.000 0.115 0.000 1.056 136 F HN 0.133 nan 8.300 nan 0.000 0.577 137 D N 1.110 121.599 120.400 0.148 0.000 2.911 137 D HA -0.145 4.495 4.640 0.000 0.000 0.227 137 D C -0.514 175.858 176.300 0.120 0.000 1.164 137 D CA 0.368 54.429 54.000 0.102 0.000 0.782 137 D CB -1.671 39.181 40.800 0.087 0.000 1.094 137 D HN 0.101 nan 8.370 nan 0.000 0.425 138 V N 0.827 120.844 119.914 0.170 0.000 2.409 138 V HA 0.272 4.393 4.120 0.000 0.000 0.291 138 V C 0.003 176.175 176.094 0.130 0.000 1.020 138 V CA -0.650 61.749 62.300 0.165 0.000 0.848 138 V CB 2.266 34.247 31.823 0.263 0.000 0.990 138 V HN -0.048 nan 8.190 nan 0.000 0.430 139 D N 5.150 125.597 120.400 0.077 0.000 2.427 139 D HA 0.524 5.164 4.640 0.000 0.000 0.226 139 D C -0.710 175.618 176.300 0.046 0.000 1.076 139 D CA -0.050 53.980 54.000 0.051 0.000 0.849 139 D CB 0.814 41.627 40.800 0.022 0.000 1.052 139 D HN 0.418 nan 8.370 nan 0.000 0.515 140 I N 3.205 123.812 120.570 0.063 0.000 2.436 140 I HA 0.146 4.316 4.170 0.000 0.000 0.289 140 I C 0.212 176.364 176.117 0.057 0.000 1.010 140 I CA -0.982 60.342 61.300 0.041 0.000 1.098 140 I CB 1.914 39.929 38.000 0.025 0.000 1.266 140 I HN 0.316 nan 8.210 nan 0.000 0.434 141 H N 7.917 126.943 119.070 -0.073 0.000 2.803 141 H HA 0.124 4.680 4.556 0.000 0.000 0.330 141 H C -1.873 173.409 175.328 -0.077 0.000 1.057 141 H CA -1.141 54.832 56.048 -0.125 0.000 1.458 141 H CB 1.776 31.413 29.762 -0.210 0.000 1.470 141 H HN 0.339 nan 8.280 nan 0.000 0.560 142 P HA -0.168 nan 4.420 nan 0.000 0.217 142 P C 0.883 178.135 177.300 -0.080 0.000 1.151 142 P CA 2.092 65.053 63.100 -0.232 0.000 0.849 142 P CB 0.117 31.557 31.700 -0.434 0.000 0.787 143 A N -0.982 121.660 122.820 -0.297 0.000 2.167 143 A HA 0.289 4.609 4.320 0.000 0.000 0.214 143 A C 1.270 178.929 177.584 0.125 0.000 1.151 143 A CA 0.482 52.446 52.037 -0.121 0.000 0.735 143 A CB -1.145 17.689 19.000 -0.277 0.000 0.802 143 A HN 0.241 nan 8.150 nan 0.000 0.467 144 A N 0.501 123.385 122.820 0.107 0.000 2.520 144 A HA 0.346 4.666 4.320 0.000 0.000 0.235 144 A C 0.216 177.781 177.584 -0.032 0.000 1.065 144 A CA 0.243 52.283 52.037 0.005 0.000 0.764 144 A CB 0.022 18.960 19.000 -0.104 0.000 1.002 144 A HN 0.434 nan 8.150 nan 0.000 0.502 145 K N 1.801 122.162 120.400 -0.064 0.000 2.293 145 K HA 0.560 4.881 4.320 0.000 0.000 0.267 145 K C -1.214 175.326 176.600 -0.099 0.000 1.010 145 K CA 0.094 56.333 56.287 -0.080 0.000 0.875 145 K CB 1.290 33.801 32.500 0.019 0.000 1.106 145 K HN 0.601 nan 8.250 nan 0.000 0.450 146 I N 1.873 122.388 120.570 -0.092 0.000 2.465 146 I HA 0.252 4.422 4.170 0.000 0.000 0.291 146 I C 0.865 176.965 176.117 -0.029 0.000 1.014 146 I CA -0.784 60.443 61.300 -0.122 0.000 1.093 146 I CB 1.980 39.784 38.000 -0.327 0.000 1.267 146 I HN 0.697 nan 8.210 nan 0.000 0.431 147 G N 4.717 113.480 108.800 -0.062 0.000 2.514 147 G HA2 0.220 4.180 3.960 0.000 0.000 0.245 147 G HA3 0.220 4.180 3.960 0.000 0.000 0.245 147 G C -0.192 174.698 174.900 -0.017 0.000 1.488 147 G CA -0.100 44.959 45.100 -0.068 0.000 1.063 147 G HN 0.782 nan 8.290 nan 0.000 0.557 148 H N -3.497 115.566 119.070 -0.011 0.000 2.812 148 H HA 0.486 5.042 4.556 0.000 0.000 0.355 148 H C 0.665 175.990 175.328 -0.005 0.000 1.207 148 H CA -0.410 55.634 56.048 -0.007 0.000 1.217 148 H CB 1.139 30.905 29.762 0.008 0.000 1.874 148 H HN 1.487 nan 8.280 nan 0.000 0.581 149 G N 0.759 109.679 108.800 0.201 0.000 2.198 149 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 149 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 149 G C -0.075 174.850 174.900 0.042 0.000 1.025 149 G CA 0.446 45.613 45.100 0.111 0.000 0.769 149 G HN 0.473 nan 8.290 nan 0.000 0.507 153 D N 4.294 124.713 120.400 0.032 0.000 2.317 153 D HA 0.147 4.787 4.640 0.000 0.000 0.252 153 D C 0.381 176.571 176.300 -0.184 0.000 1.174 153 D CA 0.831 54.723 54.000 -0.180 0.000 0.866 153 D CB 0.393 41.064 40.800 -0.216 0.000 1.127 153 D HN 0.464 nan 8.370 nan 0.000 0.467 154 H N 2.203 121.302 119.070 0.048 0.000 2.542 154 H HA -0.169 4.387 4.556 0.000 0.000 0.313 154 H C 0.447 175.800 175.328 0.041 0.000 0.960 154 H CA 0.621 56.695 56.048 0.043 0.000 1.032 154 H CB -1.522 28.253 29.762 0.023 0.000 1.620 154 H HN 0.443 nan 8.280 nan 0.000 0.346 155 A N 2.339 125.244 122.820 0.142 0.000 2.255 155 A HA -0.012 4.309 4.320 0.000 0.000 0.206 155 A C 1.583 179.214 177.584 0.078 0.000 1.193 155 A CA 0.795 52.896 52.037 0.108 0.000 0.794 155 A CB -0.052 19.064 19.000 0.194 0.000 0.794 155 A HN 0.694 nan 8.150 nan 0.000 0.481 156 T N -1.360 113.249 114.554 0.091 0.000 2.853 156 T HA 0.415 4.765 4.350 0.000 0.000 0.298 156 T C 1.165 175.882 174.700 0.028 0.000 0.978 156 T CA 0.914 63.058 62.100 0.072 0.000 1.152 156 T CB 0.384 69.296 68.868 0.074 0.000 0.914 156 T HN 1.672 nan 8.240 nan 0.000 0.539 157 G N 4.005 112.819 108.800 0.022 0.000 2.141 157 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 157 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 157 G C 0.154 175.032 174.900 -0.037 0.000 0.982 157 G CA 0.004 45.101 45.100 -0.004 0.000 0.662 157 G HN 0.874 nan 8.290 nan 0.000 0.527 158 I N 0.836 121.372 120.570 -0.056 0.000 2.496 158 I HA 0.413 4.583 4.170 0.000 0.000 0.285 158 I C 0.292 176.363 176.117 -0.077 0.000 1.080 158 I CA -0.391 60.828 61.300 -0.136 0.000 1.404 158 I CB 1.457 39.272 38.000 -0.308 0.000 1.403 158 I HN -0.099 nan 8.210 nan 0.000 0.539 159 V N 7.528 127.386 119.914 -0.093 0.000 2.482 159 V HA 0.323 4.443 4.120 0.000 0.000 0.295 159 V C -0.340 175.701 176.094 -0.089 0.000 1.026 159 V CA -0.594 61.670 62.300 -0.061 0.000 0.856 159 V CB 2.007 33.804 31.823 -0.044 0.000 1.001 159 V HN 0.364 nan 8.190 nan 0.000 0.424 160 V N 4.137 124.002 119.914 -0.082 0.000 2.409 160 V HA 0.700 4.821 4.120 0.000 0.000 0.291 160 V C 0.824 176.808 176.094 -0.185 0.000 1.020 160 V CA -0.292 61.935 62.300 -0.121 0.000 0.848 160 V CB 1.807 33.577 31.823 -0.088 0.000 0.990 160 V HN 0.915 nan 8.190 nan 0.000 0.430 161 G N 2.163 110.751 108.800 -0.354 0.000 2.572 161 G HA2 0.289 4.249 3.960 0.000 0.000 0.261 161 G HA3 0.289 4.249 3.960 0.000 0.000 0.261 161 G C 0.699 175.213 174.900 -0.643 0.000 1.197 161 G CA -0.050 44.611 45.100 -0.732 0.000 0.870 161 G HN 0.876 nan 8.290 nan 0.000 0.548 162 E N -0.443 119.366 120.200 -0.653 0.000 2.219 162 E HA -0.161 4.189 4.350 0.000 0.000 0.198 162 E C 1.638 178.112 176.600 -0.210 0.000 0.998 162 E CA 1.651 57.715 56.400 -0.560 0.000 0.818 162 E CB 0.079 29.281 29.700 -0.830 0.000 0.741 162 E HN 0.408 nan 8.360 nan 0.000 0.477 163 T N 0.001 114.541 114.554 -0.023 0.000 3.054 163 T HA 0.145 4.495 4.350 0.000 0.000 0.255 163 T C -0.018 174.726 174.700 0.073 0.000 1.035 163 T CA -0.113 62.061 62.100 0.123 0.000 0.941 163 T CB 0.451 69.494 68.868 0.292 0.000 1.026 163 T HN -0.001 nan 8.240 nan 0.000 0.533 164 S N 1.205 116.894 115.700 -0.018 0.000 2.593 164 S HA 0.428 4.898 4.470 0.000 0.000 0.269 164 S C -0.118 174.465 174.600 -0.029 0.000 1.334 164 S CA -0.501 57.687 58.200 -0.021 0.000 1.015 164 S CB 1.230 64.373 63.200 -0.096 0.000 0.912 164 S HN 0.110 nan 8.310 nan 0.000 0.541 165 V N 2.733 122.631 119.914 -0.027 0.000 2.638 165 V HA 0.499 4.619 4.120 0.000 0.000 0.306 165 V C -0.669 175.392 176.094 -0.055 0.000 1.052 165 V CA -0.536 61.743 62.300 -0.036 0.000 0.885 165 V CB 1.551 33.365 31.823 -0.015 0.000 0.999 165 V HN 0.737 nan 8.190 nan 0.000 0.424 166 I N 3.559 124.086 120.570 -0.073 0.000 2.439 166 I HA 0.445 4.615 4.170 0.000 0.000 0.285 166 I C 0.294 176.359 176.117 -0.087 0.000 1.021 166 I CA -0.383 60.871 61.300 -0.076 0.000 1.091 166 I CB 1.787 39.748 38.000 -0.066 0.000 1.242 166 I HN 0.621 nan 8.210 nan 0.000 0.439 167 E N 4.013 124.153 120.200 -0.099 0.000 2.385 167 E HA 0.243 4.593 4.350 0.000 0.000 0.254 167 E C -0.311 176.195 176.600 -0.156 0.000 1.228 167 E CA -0.821 55.507 56.400 -0.120 0.000 0.956 167 E CB 0.703 30.330 29.700 -0.121 0.000 1.116 167 E HN 0.431 nan 8.360 nan 0.000 0.507 168 N N 1.736 120.314 118.700 -0.204 0.000 2.381 168 N HA -0.053 4.687 4.740 0.000 0.000 0.241 168 N C -0.476 174.923 175.510 -0.186 0.000 1.279 168 N CA 0.455 53.351 53.050 -0.256 0.000 0.896 168 N CB 0.097 38.366 38.487 -0.363 0.000 1.118 168 N HN 0.406 nan 8.380 nan 0.000 0.438 169 D N -1.767 118.554 120.400 -0.132 0.000 2.983 169 D HA -0.151 4.489 4.640 0.000 0.000 0.225 169 D C -0.673 175.569 176.300 -0.096 0.000 1.174 169 D CA 0.523 54.475 54.000 -0.081 0.000 0.831 169 D CB -1.541 39.223 40.800 -0.060 0.000 1.104 169 D HN 0.144 nan 8.370 nan 0.000 0.421 170 V N 0.403 120.262 119.914 -0.092 0.000 2.614 170 V HA 0.288 4.408 4.120 0.000 0.000 0.291 170 V C 0.909 177.004 176.094 0.002 0.000 1.049 170 V CA 0.037 62.296 62.300 -0.068 0.000 1.038 170 V CB 1.860 33.647 31.823 -0.060 0.000 0.980 170 V HN 0.087 nan 8.190 nan 0.000 0.481 171 S N 5.428 121.127 115.700 -0.001 0.000 2.456 171 S HA 0.686 5.156 4.470 0.000 0.000 0.316 171 S C -0.489 174.111 174.600 0.000 0.000 1.089 171 S CA -0.359 57.858 58.200 0.027 0.000 1.101 171 S CB 0.775 63.986 63.200 0.018 0.000 0.995 171 S HN 0.508 nan 8.310 nan 0.000 0.468 172 I N 3.989 124.560 120.570 0.002 0.000 2.498 172 I HA 0.417 4.587 4.170 0.000 0.000 0.290 172 I C -0.496 175.533 176.117 -0.145 0.000 1.032 172 I CA -0.612 60.607 61.300 -0.135 0.000 1.073 172 I CB 1.469 39.261 38.000 -0.347 0.000 1.251 172 I HN 0.332 nan 8.210 nan 0.000 0.426 173 L N 4.273 125.431 121.223 -0.110 0.000 2.440 173 L HA 0.367 4.707 4.340 0.000 0.000 0.262 173 L C 0.338 177.162 176.870 -0.077 0.000 1.072 173 L CA -0.988 53.826 54.840 -0.043 0.000 0.798 173 L CB 0.723 42.794 42.059 0.020 0.000 1.307 173 L HN 0.594 nan 8.230 nan 0.000 0.475 174 Q N 0.710 120.514 119.800 0.006 0.000 2.369 174 Q HA 0.023 4.363 4.340 0.000 0.000 0.295 174 Q C 0.658 176.632 176.000 -0.044 0.000 1.075 174 Q CA 0.695 56.493 55.803 -0.008 0.000 0.941 174 Q CB 0.086 28.846 28.738 0.037 0.000 1.260 174 Q HN 0.852 nan 8.270 nan 0.000 0.417 175 G N 0.893 109.662 108.800 -0.052 0.000 2.179 175 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 175 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 175 G C -0.008 174.851 174.900 -0.069 0.000 0.977 175 G CA 0.109 45.180 45.100 -0.049 0.000 0.641 175 G HN 0.604 nan 8.290 nan 0.000 0.533 176 V N 1.363 121.212 119.914 -0.109 0.000 2.530 176 V HA 0.576 4.696 4.120 0.000 0.000 0.282 176 V C 0.737 176.758 176.094 -0.122 0.000 1.048 176 V CA 0.483 62.710 62.300 -0.122 0.000 0.997 176 V CB 1.560 33.280 31.823 -0.172 0.000 0.987 176 V HN 0.274 nan 8.190 nan 0.000 0.477 177 T N 6.486 120.988 114.554 -0.087 0.000 2.829 177 T HA 0.575 4.925 4.350 0.000 0.000 0.280 177 T C -0.391 174.271 174.700 -0.064 0.000 0.999 177 T CA -0.363 61.695 62.100 -0.071 0.000 0.983 177 T CB 0.930 69.774 68.868 -0.040 0.000 0.968 177 T HN 0.380 nan 8.240 nan 0.000 0.446 178 L N 3.606 124.788 121.223 -0.068 0.000 2.301 178 L HA 0.649 4.989 4.340 0.000 0.000 0.278 178 L C 0.751 177.629 176.870 0.013 0.000 1.022 178 L CA -0.471 54.344 54.840 -0.041 0.000 0.854 178 L CB 0.456 42.474 42.059 -0.069 0.000 1.226 178 L HN 0.978 nan 8.230 nan 0.000 0.429 179 G N 1.656 110.509 108.800 0.088 0.000 2.650 179 G HA2 0.353 4.313 3.960 0.000 0.000 0.686 179 G HA3 0.353 4.313 3.960 0.000 0.000 0.686 179 G C -0.355 174.714 174.900 0.282 0.000 1.205 179 G CA -0.479 44.765 45.100 0.240 0.000 0.781 179 G HN 1.095 nan 8.290 nan 0.000 0.648 180 G N -0.543 108.308 108.800 0.085 0.000 2.957 180 G HA2 0.603 4.563 3.960 0.000 0.000 0.636 180 G HA3 0.603 4.563 3.960 0.000 0.000 0.636 180 G C -0.109 174.776 174.900 -0.024 0.000 1.401 180 G CA 0.574 45.673 45.100 -0.001 0.000 0.941 180 G HN 1.711 nan 8.290 nan 0.000 0.610 181 T N 0.736 115.257 114.554 -0.054 0.000 3.216 181 T HA 0.803 5.153 4.350 0.000 0.000 0.167 181 T C 1.169 175.852 174.700 -0.030 0.000 0.905 181 T CA 0.846 62.924 62.100 -0.036 0.000 1.042 181 T CB 0.376 69.218 68.868 -0.042 0.000 1.787 181 T HN 1.719 nan 8.240 nan 0.000 0.355 182 G N 0.359 109.137 108.800 -0.036 0.000 3.022 182 G HA2 0.514 4.475 3.960 0.000 0.000 0.284 182 G HA3 0.514 4.475 3.960 0.000 0.000 0.284 182 G C -1.052 173.828 174.900 -0.033 0.000 1.375 182 G CA -0.604 44.480 45.100 -0.026 0.000 0.902 182 G HN 0.092 nan 8.290 nan 0.000 0.538 183 K N 1.790 122.177 120.400 -0.023 0.000 3.006 183 K HA 0.030 4.350 4.320 0.000 0.000 0.243 183 K C 0.102 176.685 176.600 -0.028 0.000 0.945 183 K CA 0.462 56.736 56.287 -0.021 0.000 1.101 183 K CB -0.605 31.888 32.500 -0.012 0.000 1.096 183 K HN 0.362 nan 8.250 nan 0.000 0.281 184 E N -0.111 120.063 120.200 -0.044 0.000 2.277 184 E HA 0.267 4.617 4.350 0.000 0.000 0.274 184 E C -0.031 176.536 176.600 -0.055 0.000 1.022 184 E CA -0.354 56.015 56.400 -0.052 0.000 0.853 184 E CB 1.461 31.116 29.700 -0.075 0.000 1.086 184 E HN -0.029 nan 8.360 nan 0.000 0.397 185 S N -0.697 114.978 115.700 -0.042 0.000 2.810 185 S HA 0.669 5.139 4.470 0.000 0.000 0.315 185 S C -0.201 174.378 174.600 -0.035 0.000 1.138 185 S CA -0.285 57.894 58.200 -0.036 0.000 0.889 185 S CB 1.606 64.800 63.200 -0.010 0.000 1.236 185 S HN 0.752 nan 8.310 nan 0.000 0.548 186 G N 2.134 110.924 108.800 -0.016 0.000 2.325 186 G HA2 -0.069 3.891 3.960 0.000 0.000 0.274 186 G HA3 -0.069 3.891 3.960 0.000 0.000 0.274 186 G C -0.321 174.569 174.900 -0.017 0.000 0.921 186 G CA 0.795 45.894 45.100 -0.002 0.000 1.340 186 G HN 0.895 nan 8.290 nan 0.000 0.447 187 D N -1.428 118.955 120.400 -0.029 0.000 3.439 187 D HA -0.104 4.536 4.640 0.000 0.000 0.218 187 D C 1.038 177.279 176.300 -0.099 0.000 1.022 187 D CA 0.637 54.617 54.000 -0.032 0.000 0.994 187 D CB -0.771 40.024 40.800 -0.008 0.000 0.858 187 D HN 0.675 nan 8.370 nan 0.000 0.403 188 R N 0.493 120.856 120.500 -0.228 0.000 2.476 188 R HA 0.317 4.657 4.340 0.000 0.000 0.276 188 R C 0.259 176.306 176.300 -0.421 0.000 0.941 188 R CA 0.101 55.974 56.100 -0.379 0.000 1.088 188 R CB 0.345 30.294 30.300 -0.585 0.000 1.216 188 R HN 0.353 nan 8.270 nan 0.000 0.533 189 H N -0.239 118.810 119.070 -0.035 0.000 2.670 189 H HA 0.414 4.970 4.556 0.000 0.000 0.361 189 H C -2.455 172.851 175.328 -0.037 0.000 1.169 189 H CA -2.444 53.580 56.048 -0.040 0.000 1.198 189 H CB 1.652 31.382 29.762 -0.053 0.000 1.700 189 H HN -0.211 nan 8.280 nan 0.000 0.542 190 P HA 0.003 nan 4.420 nan 0.000 0.270 190 P C -0.878 176.430 177.300 0.013 0.000 1.223 190 P CA -0.197 62.920 63.100 0.028 0.000 0.785 190 P CB 0.633 32.338 31.700 0.009 0.000 0.923 191 K N 1.340 121.736 120.400 -0.006 0.000 2.449 191 K HA 0.361 4.681 4.320 0.000 0.000 0.257 191 K C -1.015 175.563 176.600 -0.037 0.000 0.989 191 K CA -0.671 55.605 56.287 -0.018 0.000 0.916 191 K CB 0.959 33.451 32.500 -0.013 0.000 1.136 191 K HN 0.138 nan 8.250 nan 0.000 0.439 192 V N 4.594 124.478 119.914 -0.050 0.000 2.432 192 V HA 0.326 4.446 4.120 0.000 0.000 0.275 192 V C 0.574 176.612 176.094 -0.092 0.000 1.043 192 V CA -0.715 61.543 62.300 -0.071 0.000 0.925 192 V CB 0.879 32.660 31.823 -0.070 0.000 0.985 192 V HN 0.490 nan 8.190 nan 0.000 0.466 193 R N 2.257 122.687 120.500 -0.117 0.000 2.700 193 R HA 0.406 4.746 4.340 0.000 0.000 0.253 193 R C 0.184 176.345 176.300 -0.230 0.000 1.091 193 R CA -0.977 55.037 56.100 -0.142 0.000 1.104 193 R CB 0.736 30.963 30.300 -0.122 0.000 1.202 193 R HN 0.803 nan 8.270 nan 0.000 0.532 194 E N 0.114 120.159 120.200 -0.258 0.000 2.608 194 E HA -0.052 4.298 4.350 0.000 0.000 0.259 194 E C 0.471 176.620 176.600 -0.751 0.000 0.951 194 E CA 1.397 57.571 56.400 -0.376 0.000 0.945 194 E CB 0.126 29.660 29.700 -0.277 0.000 0.916 194 E HN 0.741 nan 8.360 nan 0.000 0.477 195 G N 2.543 110.939 108.800 -0.674 0.000 2.184 195 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 195 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 195 G C 0.443 175.064 174.900 -0.465 0.000 0.975 195 G CA 0.205 44.802 45.100 -0.837 0.000 0.642 195 G HN 0.500 nan 8.290 nan 0.000 0.536 199 G N 3.650 112.434 108.800 -0.028 0.000 2.636 199 G HA2 0.562 4.522 3.960 0.000 0.000 0.246 199 G HA3 0.562 4.522 3.960 0.000 0.000 0.246 199 G C 0.337 175.221 174.900 -0.026 0.000 1.216 199 G CA -0.036 45.053 45.100 -0.018 0.000 0.854 199 G HN 0.858 nan 8.290 nan 0.000 0.572 200 A N -0.517 122.293 122.820 -0.016 0.000 2.546 200 A HA 0.511 4.831 4.320 0.000 0.000 0.243 200 A C 1.684 179.252 177.584 -0.028 0.000 1.063 200 A CA 1.213 53.237 52.037 -0.021 0.000 0.757 200 A CB -0.375 18.619 19.000 -0.010 0.000 0.991 200 A HN 2.602 nan 8.150 nan 0.000 0.503 201 G N 0.826 109.605 108.800 -0.036 0.000 2.179 201 G HA2 0.109 4.069 3.960 0.000 0.000 0.260 201 G HA3 0.109 4.069 3.960 0.000 0.000 0.260 201 G C 0.668 175.547 174.900 -0.035 0.000 0.977 201 G CA 0.549 45.629 45.100 -0.033 0.000 0.641 201 G HN 2.279 nan 8.290 nan 0.000 0.533 202 A N -0.341 122.455 122.820 -0.039 0.000 2.511 202 A HA 0.587 4.907 4.320 0.000 0.000 0.242 202 A C 0.376 177.935 177.584 -0.042 0.000 1.069 202 A CA 0.886 52.901 52.037 -0.038 0.000 0.763 202 A CB 0.312 19.288 19.000 -0.040 0.000 1.001 202 A HN 0.372 nan 8.150 nan 0.000 0.498 203 K N 1.896 122.277 120.400 -0.032 0.000 2.394 203 K HA 0.573 4.893 4.320 0.000 0.000 0.260 203 K C -1.042 175.544 176.600 -0.023 0.000 0.967 203 K CA 0.165 56.435 56.287 -0.028 0.000 0.855 203 K CB 1.310 33.798 32.500 -0.020 0.000 1.101 203 K HN 0.586 nan 8.250 nan 0.000 0.433 204 I N 5.394 125.950 120.570 -0.024 0.000 2.330 204 I HA 0.356 4.527 4.170 0.000 0.000 0.289 204 I C -0.715 175.401 176.117 -0.002 0.000 1.001 204 I CA -0.730 60.560 61.300 -0.017 0.000 1.193 204 I CB 0.686 38.671 38.000 -0.026 0.000 1.345 204 I HN 0.278 nan 8.210 nan 0.000 0.461 205 L N 6.140 127.362 121.223 -0.002 0.000 2.362 205 L HA 0.888 5.228 4.340 0.000 0.000 0.275 205 L C 0.295 177.159 176.870 -0.009 0.000 0.998 205 L CA -0.624 54.218 54.840 0.004 0.000 0.820 205 L CB 1.816 43.873 42.059 -0.002 0.000 1.270 205 L HN 0.846 nan 8.230 nan 0.000 0.415 206 G N 2.085 110.873 108.800 -0.020 0.000 2.612 206 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 206 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 206 G C -0.868 174.006 174.900 -0.043 0.000 1.274 206 G CA -0.844 44.225 45.100 -0.051 0.000 0.849 206 G HN 0.720 nan 8.290 nan 0.000 0.595 207 N N 0.349 119.013 118.700 -0.059 0.000 2.671 207 N HA 0.420 5.161 4.740 0.000 0.000 0.274 207 N C 0.430 175.928 175.510 -0.021 0.000 1.188 207 N CA 0.363 53.391 53.050 -0.037 0.000 1.065 207 N CB -0.896 37.564 38.487 -0.046 0.000 1.415 207 N HN 0.952 nan 8.380 nan 0.000 0.511 208 I N -2.133 118.429 120.570 -0.013 0.000 3.145 208 I HA 0.623 4.793 4.170 0.000 0.000 0.313 208 I C -0.469 175.641 176.117 -0.011 0.000 1.122 208 I CA -1.004 60.289 61.300 -0.012 0.000 0.987 208 I CB 2.007 39.999 38.000 -0.012 0.000 1.236 208 I HN -0.085 nan 8.210 nan 0.000 0.453 209 E N 2.322 122.515 120.200 -0.012 0.000 2.191 209 E HA 0.496 4.846 4.350 0.000 0.000 0.278 209 E C -1.247 175.340 176.600 -0.022 0.000 0.972 209 E CA -0.712 55.679 56.400 -0.016 0.000 0.804 209 E CB 2.803 32.496 29.700 -0.012 0.000 1.110 209 E HN 0.455 nan 8.360 nan 0.000 0.394 210 V N 2.267 122.160 119.914 -0.035 0.000 2.350 210 V HA 0.362 4.483 4.120 0.000 0.000 0.285 210 V C 0.611 176.667 176.094 -0.064 0.000 1.014 210 V CA -0.823 61.451 62.300 -0.045 0.000 0.831 210 V CB 1.503 33.295 31.823 -0.051 0.000 1.000 210 V HN 0.733 nan 8.190 nan 0.000 0.433 211 G N 3.849 112.615 108.800 -0.057 0.000 2.539 211 G HA2 0.392 4.352 3.960 0.000 0.000 0.258 211 G HA3 0.392 4.352 3.960 0.000 0.000 0.258 211 G C 0.001 174.817 174.900 -0.140 0.000 1.202 211 G CA -0.720 44.338 45.100 -0.069 0.000 0.851 211 G HN 0.901 nan 8.290 nan 0.000 0.556 212 K N -0.227 120.068 120.400 -0.175 0.000 2.524 212 K HA -0.000 4.320 4.320 0.000 0.000 0.279 212 K C -0.650 175.715 176.600 -0.392 0.000 0.993 212 K CA 0.004 56.108 56.287 -0.305 0.000 1.030 212 K CB -0.039 32.347 32.500 -0.190 0.000 0.891 212 K HN 0.619 nan 8.250 nan 0.000 0.488 213 Y N -1.215 118.873 120.300 -0.354 0.000 4.079 213 Y HA -0.335 4.215 4.550 0.000 0.000 0.223 213 Y C 0.543 176.305 175.900 -0.231 0.000 1.155 213 Y CA 0.473 58.375 58.100 -0.329 0.000 1.805 213 Y CB -2.139 36.026 38.460 -0.492 0.000 1.571 213 Y HN 0.811 nan 8.280 nan 0.000 0.654 214 A N 0.286 123.045 122.820 -0.102 0.000 2.332 214 A HA 0.611 4.931 4.320 0.000 0.000 0.258 214 A C 0.318 177.894 177.584 -0.013 0.000 1.087 214 A CA -0.432 51.585 52.037 -0.032 0.000 0.802 214 A CB 0.525 19.501 19.000 -0.041 0.000 1.042 214 A HN 0.290 nan 8.150 nan 0.000 0.489 215 K N 1.060 121.466 120.400 0.011 0.000 2.274 215 K HA 0.504 4.824 4.320 0.000 0.000 0.262 215 K C -1.005 175.595 176.600 -0.001 0.000 0.961 215 K CA -0.180 56.112 56.287 0.008 0.000 0.833 215 K CB 1.506 34.021 32.500 0.025 0.000 1.102 215 K HN 0.487 nan 8.250 nan 0.000 0.436 216 I N 2.918 123.481 120.570 -0.012 0.000 2.339 216 I HA 0.286 4.456 4.170 0.000 0.000 0.290 216 I C 1.003 177.113 176.117 -0.011 0.000 0.994 216 I CA -0.651 60.641 61.300 -0.014 0.000 1.191 216 I CB 0.853 38.838 38.000 -0.025 0.000 1.343 216 I HN 0.656 nan 8.210 nan 0.000 0.458 217 G N 4.349 113.145 108.800 -0.007 0.000 2.636 217 G HA2 0.395 4.355 3.960 0.000 0.000 0.246 217 G HA3 0.395 4.355 3.960 0.000 0.000 0.246 217 G C 0.217 175.111 174.900 -0.011 0.000 1.216 217 G CA -0.327 44.770 45.100 -0.006 0.000 0.854 217 G HN 0.829 nan 8.290 nan 0.000 0.572 218 A N 0.835 123.649 122.820 -0.010 0.000 2.483 218 A HA 0.370 4.690 4.320 0.000 0.000 0.238 218 A C 1.222 178.798 177.584 -0.014 0.000 1.070 218 A CA 0.346 52.375 52.037 -0.013 0.000 0.770 218 A CB -0.093 18.900 19.000 -0.011 0.000 1.008 218 A HN 1.056 nan 8.150 nan 0.000 0.497 219 N N -0.324 118.365 118.700 -0.018 0.000 2.732 219 N HA -0.155 4.585 4.740 0.000 0.000 0.250 219 N C -0.024 175.477 175.510 -0.015 0.000 1.097 219 N CA 1.443 54.482 53.050 -0.017 0.000 0.812 219 N CB -1.755 36.724 38.487 -0.014 0.000 1.148 219 N HN 0.658 nan 8.380 nan 0.000 0.572 220 S N -0.202 115.488 115.700 -0.016 0.000 2.576 220 S HA 0.379 4.849 4.470 0.000 0.000 0.276 220 S C 0.638 175.229 174.600 -0.016 0.000 1.339 220 S CA -0.536 57.655 58.200 -0.014 0.000 1.039 220 S CB 2.141 65.333 63.200 -0.013 0.000 0.902 220 S HN 0.073 nan 8.310 nan 0.000 0.516 221 V N 3.541 123.447 119.914 -0.013 0.000 2.313 221 V HA 0.246 4.366 4.120 0.000 0.000 0.278 221 V C -0.363 175.724 176.094 -0.011 0.000 1.017 221 V CA -0.632 61.660 62.300 -0.013 0.000 0.823 221 V CB 1.197 33.013 31.823 -0.011 0.000 1.010 221 V HN 0.690 nan 8.190 nan 0.000 0.443 222 V N 7.201 127.107 119.914 -0.013 0.000 2.334 222 V HA 0.299 4.419 4.120 0.000 0.000 0.267 222 V C 0.757 176.844 176.094 -0.011 0.000 1.040 222 V CA 0.054 62.347 62.300 -0.012 0.000 0.866 222 V CB 1.143 32.956 31.823 -0.016 0.000 1.019 222 V HN 0.760 nan 8.190 nan 0.000 0.468 223 L N 3.013 124.230 121.223 -0.010 0.000 2.609 223 L HA 0.355 4.695 4.340 0.000 0.000 0.230 223 L C 0.651 177.515 176.870 -0.010 0.000 1.087 223 L CA 0.277 55.111 54.840 -0.010 0.000 0.874 223 L CB 0.169 42.222 42.059 -0.010 0.000 1.114 223 L HN 0.515 nan 8.230 nan 0.000 0.488 224 N N -0.236 118.460 118.700 -0.008 0.000 2.404 224 N HA 0.399 5.139 4.740 0.000 0.000 0.297 224 N C -2.532 172.974 175.510 -0.006 0.000 1.163 224 N CA -1.667 51.379 53.050 -0.006 0.000 0.864 224 N CB 1.197 39.682 38.487 -0.004 0.000 1.247 224 N HN -0.266 nan 8.380 nan 0.000 0.510 225 P HA 0.074 nan 4.420 nan 0.000 0.269 225 P C -0.656 176.643 177.300 -0.002 0.000 1.209 225 P CA -0.111 62.986 63.100 -0.005 0.000 0.776 225 P CB 0.599 32.298 31.700 -0.002 0.000 0.876 226 V N 5.085 124.996 119.914 -0.005 0.000 2.384 226 V HA 0.298 4.418 4.120 0.000 0.000 0.287 226 V C -2.054 174.043 176.094 0.005 0.000 1.020 226 V CA -2.035 60.265 62.300 -0.001 0.000 0.850 226 V CB 1.148 32.965 31.823 -0.009 0.000 0.987 226 V HN 0.524 nan 8.190 nan 0.000 0.436 227 P HA 0.064 nan 4.420 nan 0.000 0.267 227 P C -0.023 177.305 177.300 0.046 0.000 1.201 227 P CA -0.080 63.043 63.100 0.040 0.000 0.775 227 P CB 0.428 32.160 31.700 0.053 0.000 0.854 228 E N 1.162 121.404 120.200 0.071 0.000 2.442 228 E HA -0.070 4.280 4.350 0.000 0.000 0.262 228 E C -0.236 176.482 176.600 0.197 0.000 1.004 228 E CA 0.173 56.608 56.400 0.058 0.000 0.928 228 E CB -0.253 29.541 29.700 0.156 0.000 0.937 228 E HN 0.424 nan 8.360 nan 0.000 0.446 229 Y N -1.768 118.586 120.300 0.091 0.000 4.409 229 Y HA -0.315 4.235 4.550 0.000 0.000 0.228 229 Y C 0.265 176.197 175.900 0.052 0.000 1.108 229 Y CA 0.478 58.628 58.100 0.084 0.000 1.955 229 Y CB -2.006 36.488 38.460 0.056 0.000 1.615 229 Y HN 0.585 nan 8.280 nan 0.000 0.665 230 A N -0.429 122.467 122.820 0.127 0.000 2.281 230 A HA 0.843 5.164 4.320 0.000 0.000 0.329 230 A C 0.317 177.935 177.584 0.057 0.000 1.122 230 A CA -0.111 51.978 52.037 0.087 0.000 0.850 230 A CB 0.904 19.941 19.000 0.062 0.000 1.207 230 A HN 0.142 nan 8.150 nan 0.000 0.495 231 T N 1.220 115.801 114.554 0.045 0.000 2.770 231 T HA 0.610 4.960 4.350 0.000 0.000 0.283 231 T C -0.173 174.539 174.700 0.019 0.000 0.988 231 T CA 0.120 62.238 62.100 0.030 0.000 0.957 231 T CB 1.198 70.085 68.868 0.031 0.000 0.930 231 T HN 1.051 nan 8.240 nan 0.000 0.443 232 A N 2.614 125.440 122.820 0.010 0.000 2.317 232 A HA 0.944 5.264 4.320 0.000 0.000 0.327 232 A C -0.228 177.357 177.584 0.001 0.000 1.178 232 A CA -0.693 51.347 52.037 0.005 0.000 0.817 232 A CB 0.812 19.811 19.000 -0.001 0.000 1.189 232 A HN 1.079 nan 8.150 nan 0.000 0.489 233 A N 1.091 123.912 122.820 0.001 0.000 2.587 233 A HA 0.986 5.306 4.320 0.000 0.000 0.293 233 A C 0.151 177.734 177.584 -0.002 0.000 1.087 233 A CA 0.042 52.078 52.037 -0.001 0.000 0.692 233 A CB 1.040 20.040 19.000 0.001 0.000 1.291 233 A HN 2.882 nan 8.150 nan 0.000 0.407 234 G N -1.520 107.278 108.800 -0.004 0.000 2.661 234 G HA2 0.368 4.328 3.960 0.000 0.000 0.685 234 G HA3 0.368 4.328 3.960 0.000 0.000 0.685 234 G C -1.028 173.868 174.900 -0.006 0.000 1.298 234 G CA -0.286 44.811 45.100 -0.004 0.000 0.855 234 G HN 1.808 nan 8.290 nan 0.000 0.560 235 V N 3.210 123.121 119.914 -0.005 0.000 2.357 235 V HA 0.553 4.673 4.120 0.000 0.000 0.281 235 V C -0.956 175.135 176.094 -0.005 0.000 1.015 235 V CA -0.532 61.764 62.300 -0.006 0.000 0.827 235 V CB 1.003 32.822 31.823 -0.007 0.000 1.018 235 V HN 0.971 nan 8.190 nan 0.000 0.432 236 P HA 0.572 nan 4.420 nan 0.000 0.277 236 P C -0.353 176.944 177.300 -0.005 0.000 1.271 236 P CA -0.417 62.680 63.100 -0.006 0.000 0.795 236 P CB 1.057 32.754 31.700 -0.005 0.000 1.101 237 A N 1.315 124.132 122.820 -0.005 0.000 2.401 237 A HA 0.494 4.814 4.320 0.000 0.000 0.259 237 A C 0.453 178.036 177.584 -0.002 0.000 1.103 237 A CA -0.447 51.588 52.037 -0.004 0.000 0.789 237 A CB -0.132 18.864 19.000 -0.006 0.000 1.035 237 A HN 0.669 nan 8.150 nan 0.000 0.491 238 R N 1.982 122.482 120.500 0.000 0.000 2.740 238 R HA 0.699 5.039 4.340 0.000 0.000 0.282 238 R C -0.855 175.448 176.300 0.005 0.000 0.969 238 R CA -0.883 55.219 56.100 0.003 0.000 0.918 238 R CB 0.781 31.083 30.300 0.002 0.000 1.175 238 R HN 0.374 nan 8.270 nan 0.000 0.464 239 I N 2.081 122.656 120.570 0.008 0.000 2.696 239 I HA 0.160 4.330 4.170 0.000 0.000 0.284 239 I C 0.470 176.595 176.117 0.013 0.000 1.129 239 I CA -0.442 60.865 61.300 0.013 0.000 1.410 239 I CB 0.928 38.937 38.000 0.016 0.000 1.399 239 I HN 0.480 nan 8.210 nan 0.000 0.579 240 V N 0.000 119.923 119.914 0.016 0.000 2.409 240 V HA 0.000 4.120 4.120 0.000 0.000 0.244 240 V CA 0.000 62.309 62.300 0.014 0.000 1.235 240 V CB 0.000 31.831 31.823 0.013 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556