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 3ed1_1_F DATA FIRST_RESID 15 DATA SEQUENCE VVPLHTWVLI SNFKLSYNIL RRADGTFERD LGEYLDRRVP ANARPLEGVS DATA SEQUENCE SFDHIIDQSV GLEVRIYRAA XXXXXXXXXX XXXXXXXXXX XXXXXXXXFP DATA SEQUENCE VIIFFHGGSF VHSSASSTIY DSLCRRFVKL SKGVVVSVNY RRAPEHRYPC DATA SEQUENCE AYDDGWTALK WVMSQPFMRX XXXXXARVFL SGDSSGGNIA HHVAVRAADE DATA SEQUENCE GVKVCGNILL NAMFGGTERT ESERRLDGKY FVTLQDRDWY WKAYLPEDAD DATA SEQUENCE RDHPACNPFG PNGRRLGGLP FAKSLIIVSG LDLTCDRQLA YADALREDGH DATA SEQUENCE HVKVVQCENA TVGFYLLPNT VHYHEVMEEI SDFLNANLY 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.179 176.094 0.141 0.000 1.182 15 V CA 0.000 62.369 62.300 0.116 0.000 1.235 15 V CB 0.000 31.935 31.823 0.187 0.000 1.184 16 V N 3.124 123.157 119.914 0.198 0.000 2.439 16 V HA 0.583 4.703 4.120 -0.000 0.000 0.282 16 V C -2.163 174.064 176.094 0.222 0.000 1.039 16 V CA -1.651 60.810 62.300 0.268 0.000 0.913 16 V CB 0.750 32.854 31.823 0.468 0.000 0.983 16 V HN 0.573 nan 8.190 nan 0.000 0.460 17 P HA 0.019 nan 4.420 nan 0.000 0.264 17 P C 0.704 178.137 177.300 0.223 0.000 1.183 17 P CA -0.207 62.993 63.100 0.167 0.000 0.763 17 P CB 0.558 32.346 31.700 0.146 0.000 0.807 18 L N 3.831 125.154 121.223 0.166 0.000 2.013 18 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 18 L C 2.173 179.206 176.870 0.273 0.000 1.073 18 L CA 2.067 57.015 54.840 0.180 0.000 0.753 18 L CB -1.297 40.808 42.059 0.076 0.000 0.890 18 L HN 0.542 nan 8.230 nan 0.000 0.432 19 H N -1.848 117.287 119.070 0.109 0.000 2.387 19 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 19 H C 1.858 177.232 175.328 0.076 0.000 1.090 19 H CA 1.502 57.593 56.048 0.073 0.000 1.332 19 H CB 0.259 30.031 29.762 0.017 0.000 1.386 19 H HN 0.436 nan 8.280 nan 0.000 0.516 20 T N -0.446 114.250 114.554 0.236 0.000 2.737 20 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 20 T C 1.454 176.254 174.700 0.165 0.000 1.038 20 T CA 1.314 63.492 62.100 0.131 0.000 1.144 20 T CB -0.523 68.442 68.868 0.162 0.000 0.866 20 T HN 0.519 nan 8.240 nan 0.000 0.434 21 W N 1.535 122.949 121.300 0.190 0.000 2.335 21 W HA -0.170 4.490 4.660 -0.000 0.000 0.311 21 W C 2.139 178.739 176.519 0.135 0.000 1.213 21 W CA 0.794 58.319 57.345 0.301 0.000 1.274 21 W CB -0.540 29.089 29.460 0.282 0.000 1.148 21 W HN -0.055 nan 8.180 nan 0.000 0.498 22 V N 0.617 120.757 119.914 0.378 0.000 2.295 22 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 22 V C 2.161 178.228 176.094 -0.046 0.000 1.049 22 V CA 1.874 64.276 62.300 0.170 0.000 1.024 22 V CB -1.272 30.673 31.823 0.203 0.000 0.648 22 V HN 0.250 nan 8.190 nan 0.000 0.447 23 L N -0.145 121.074 121.223 -0.007 0.000 1.994 23 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 23 L C 2.218 178.986 176.870 -0.170 0.000 1.071 23 L CA 2.088 56.878 54.840 -0.083 0.000 0.745 23 L CB -0.587 41.435 42.059 -0.062 0.000 0.892 23 L HN 0.165 nan 8.230 nan 0.000 0.431 24 I N -1.090 119.263 120.570 -0.362 0.000 2.315 24 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 24 I C 2.496 178.231 176.117 -0.636 0.000 1.117 24 I CA 1.104 62.041 61.300 -0.604 0.000 1.404 24 I CB -1.672 35.572 38.000 -1.261 0.000 1.071 24 I HN 0.218 nan 8.210 nan 0.000 0.419 25 S N 1.223 116.511 115.700 -0.687 0.000 2.382 25 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 25 S C 1.871 176.264 174.600 -0.346 0.000 1.027 25 S CA 1.257 59.144 58.200 -0.521 0.000 0.991 25 S CB -0.354 62.366 63.200 -0.800 0.000 0.823 25 S HN 0.460 nan 8.310 nan 0.000 0.469 26 N N 0.948 119.449 118.700 -0.331 0.000 2.084 26 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 26 N C 1.400 176.664 175.510 -0.410 0.000 1.030 26 N CA 1.300 54.154 53.050 -0.327 0.000 0.849 26 N CB -0.458 37.817 38.487 -0.354 0.000 1.012 26 N HN 0.324 nan 8.380 nan 0.000 0.423 27 F N 1.809 121.470 119.950 -0.481 0.000 2.095 27 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 27 F C 2.549 177.872 175.800 -0.795 0.000 1.104 27 F CA 1.399 58.926 58.000 -0.790 0.000 1.232 27 F CB -0.471 38.025 39.000 -0.840 0.000 0.987 27 F HN 0.097 nan 8.300 nan 0.000 0.475 28 K N 0.764 120.989 120.400 -0.291 0.000 2.032 28 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 28 K C 2.072 178.628 176.600 -0.073 0.000 1.048 28 K CA 1.621 57.822 56.287 -0.142 0.000 0.927 28 K CB -0.496 31.961 32.500 -0.072 0.000 0.712 28 K HN 0.285 nan 8.250 nan 0.000 0.441 29 L N 0.613 121.770 121.223 -0.110 0.000 2.083 29 L HA -0.149 4.190 4.340 -0.000 0.000 0.209 29 L C 2.752 179.606 176.870 -0.028 0.000 1.083 29 L CA 1.141 55.946 54.840 -0.059 0.000 0.752 29 L CB -0.425 41.587 42.059 -0.079 0.000 0.899 29 L HN 0.297 nan 8.230 nan 0.000 0.433 30 S N -1.055 114.607 115.700 -0.063 0.000 2.355 30 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 30 S C 2.103 176.838 174.600 0.224 0.000 1.031 30 S CA 0.923 59.142 58.200 0.032 0.000 0.993 30 S CB -0.213 62.970 63.200 -0.028 0.000 0.859 30 S HN 0.317 nan 8.310 nan 0.000 0.453 31 Y N 2.512 122.840 120.300 0.047 0.000 2.274 31 Y HA 0.026 4.576 4.550 -0.000 0.000 0.290 31 Y C 2.415 178.352 175.900 0.062 0.000 1.145 31 Y CA 0.485 58.660 58.100 0.124 0.000 1.203 31 Y CB -1.323 37.169 38.460 0.053 0.000 0.984 31 Y HN 0.301 nan 8.280 nan 0.000 0.533 32 N N 0.767 119.570 118.700 0.170 0.000 2.192 32 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 32 N C 1.773 177.276 175.510 -0.012 0.000 1.013 32 N CA 1.809 54.885 53.050 0.044 0.000 0.863 32 N CB -0.549 37.955 38.487 0.027 0.000 0.990 32 N HN 0.624 nan 8.380 nan 0.000 0.430 33 I N -3.143 117.432 120.570 0.009 0.000 3.728 33 I HA 0.111 4.281 4.170 -0.000 0.000 0.307 33 I C 1.334 177.391 176.117 -0.100 0.000 1.276 33 I CA 0.374 61.651 61.300 -0.038 0.000 1.285 33 I CB -0.030 37.956 38.000 -0.023 0.000 1.038 33 I HN -0.093 nan 8.210 nan 0.000 0.445 34 L N 0.768 121.923 121.223 -0.113 0.000 2.298 34 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 34 L C 1.109 177.713 176.870 -0.443 0.000 1.084 34 L CA 0.178 54.804 54.840 -0.357 0.000 0.816 34 L CB -0.262 41.572 42.059 -0.376 0.000 0.967 34 L HN 0.116 nan 8.230 nan 0.000 0.460 35 R N 1.471 121.781 120.500 -0.316 0.000 2.442 35 R HA 0.262 4.602 4.340 -0.000 0.000 0.291 35 R C -0.322 175.820 176.300 -0.263 0.000 1.069 35 R CA -0.128 55.618 56.100 -0.590 0.000 1.022 35 R CB 0.593 30.056 30.300 -1.395 0.000 0.976 35 R HN 0.160 nan 8.270 nan 0.000 0.443 36 R N 1.358 121.894 120.500 0.059 0.000 2.540 36 R HA 0.245 4.585 4.340 -0.000 0.000 0.287 36 R C 0.868 177.354 176.300 0.311 0.000 0.980 36 R CA -0.328 55.857 56.100 0.142 0.000 0.966 36 R CB 1.437 31.826 30.300 0.148 0.000 1.106 36 R HN 0.717 nan 8.270 nan 0.000 0.480 37 A N 1.903 124.836 122.820 0.189 0.000 1.986 37 A HA -0.214 4.105 4.320 -0.000 0.000 0.220 37 A C 1.240 178.952 177.584 0.215 0.000 1.171 37 A CA 2.027 54.190 52.037 0.210 0.000 0.640 37 A CB -0.441 18.626 19.000 0.111 0.000 0.811 37 A HN 0.855 nan 8.150 nan 0.000 0.451 38 D N -2.266 118.236 120.400 0.170 0.000 2.319 38 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 38 D C 1.092 177.437 176.300 0.074 0.000 1.094 38 D CA 0.772 54.832 54.000 0.099 0.000 0.856 38 D CB -0.673 40.167 40.800 0.066 0.000 0.915 38 D HN 0.775 nan 8.370 nan 0.000 0.517 39 G N -0.046 108.847 108.800 0.154 0.000 2.159 39 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.256 39 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.256 39 G C 0.517 175.426 174.900 0.015 0.000 0.977 39 G CA 0.673 45.704 45.100 -0.114 0.000 0.652 39 G HN 0.788 nan 8.290 nan 0.000 0.531 40 T N -2.228 112.455 114.554 0.216 0.000 2.884 40 T HA 0.755 5.105 4.350 -0.000 0.000 0.277 40 T C -0.384 174.595 174.700 0.465 0.000 0.976 40 T CA -0.536 61.708 62.100 0.240 0.000 0.956 40 T CB 2.487 71.437 68.868 0.137 0.000 1.113 40 T HN 1.044 nan 8.240 nan 0.000 0.554 41 F N 0.008 120.067 119.950 0.182 0.000 2.578 41 F HA 0.408 4.934 4.527 -0.000 0.000 0.311 41 F C -0.321 175.522 175.800 0.072 0.000 1.094 41 F CA -1.126 56.973 58.000 0.166 0.000 0.923 41 F CB 2.062 41.173 39.000 0.184 0.000 1.230 41 F HN 0.542 nan 8.300 nan 0.000 0.450 42 E N 4.597 124.371 120.200 -0.709 0.000 1.999 42 E HA 0.015 4.365 4.350 -0.000 0.000 0.296 42 E C 1.059 177.373 176.600 -0.477 0.000 1.187 42 E CA 0.015 56.121 56.400 -0.491 0.000 1.229 42 E CB 0.261 29.695 29.700 -0.444 0.000 1.131 42 E HN 0.555 nan 8.360 nan 0.000 0.478 43 R N 1.822 122.283 120.500 -0.065 0.000 2.073 43 R HA -0.139 4.200 4.340 -0.000 0.000 0.234 43 R C 1.001 177.363 176.300 0.104 0.000 1.134 43 R CA 1.721 57.937 56.100 0.192 0.000 0.952 43 R CB -0.039 30.413 30.300 0.253 0.000 0.850 43 R HN 0.184 nan 8.270 nan 0.000 0.433 44 D N -0.001 120.427 120.400 0.047 0.000 2.117 44 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 44 D C 1.783 178.123 176.300 0.066 0.000 0.987 44 D CA 1.197 55.230 54.000 0.054 0.000 0.829 44 D CB -0.362 40.449 40.800 0.018 0.000 0.961 44 D HN 0.176 nan 8.370 nan 0.000 0.460 45 L N 0.812 122.037 121.223 0.003 0.000 2.046 45 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 45 L C 2.165 179.101 176.870 0.110 0.000 1.077 45 L CA 2.064 56.921 54.840 0.028 0.000 0.747 45 L CB -1.005 41.020 42.059 -0.056 0.000 0.896 45 L HN 0.075 nan 8.230 nan 0.000 0.432 46 G N -1.070 107.766 108.800 0.059 0.000 2.459 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 46 G C 1.433 176.462 174.900 0.215 0.000 1.183 46 G CA 0.708 45.919 45.100 0.185 0.000 0.776 46 G HN 0.424 nan 8.290 nan 0.000 0.552 47 E N -0.179 120.134 120.200 0.189 0.000 2.085 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 47 E C 2.070 178.753 176.600 0.138 0.000 0.994 47 E CA 1.037 57.528 56.400 0.151 0.000 0.801 47 E CB -0.428 29.351 29.700 0.131 0.000 0.743 47 E HN 0.625 nan 8.360 nan 0.000 0.453 48 Y N 0.827 121.153 120.300 0.044 0.000 2.242 48 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 48 Y C 2.082 177.996 175.900 0.023 0.000 1.137 48 Y CA 1.205 59.319 58.100 0.024 0.000 1.181 48 Y CB -0.052 38.414 38.460 0.010 0.000 0.989 48 Y HN -0.069 nan 8.280 nan 0.000 0.527 49 L N -0.078 121.215 121.223 0.117 0.000 2.558 49 L HA 0.049 4.388 4.340 -0.000 0.000 0.225 49 L C 0.238 177.107 176.870 -0.003 0.000 1.128 49 L CA 0.018 54.881 54.840 0.038 0.000 0.868 49 L CB -0.331 41.807 42.059 0.131 0.000 1.006 49 L HN 0.064 nan 8.230 nan 0.000 0.454 50 D N 1.215 121.641 120.400 0.042 0.000 2.414 50 D HA -0.007 4.633 4.640 -0.000 0.000 0.242 50 D C 0.283 176.571 176.300 -0.020 0.000 1.129 50 D CA -0.029 54.011 54.000 0.067 0.000 0.885 50 D CB 0.719 41.592 40.800 0.123 0.000 1.198 50 D HN -0.078 nan 8.370 nan 0.000 0.437 51 R N 3.423 123.909 120.500 -0.024 0.000 2.216 51 R HA 0.370 4.710 4.340 -0.000 0.000 0.332 51 R C -0.315 175.976 176.300 -0.016 0.000 1.056 51 R CA -0.302 55.766 56.100 -0.054 0.000 0.901 51 R CB 0.280 30.523 30.300 -0.094 0.000 1.039 51 R HN 0.438 nan 8.270 nan 0.000 0.456 52 R N 2.607 123.089 120.500 -0.030 0.000 2.837 52 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 52 R C -1.098 175.188 176.300 -0.024 0.000 0.993 52 R CA -1.061 55.031 56.100 -0.014 0.000 0.931 52 R CB 2.351 32.644 30.300 -0.012 0.000 1.206 52 R HN 0.455 nan 8.270 nan 0.000 0.474 53 V N -1.240 118.667 119.914 -0.012 0.000 2.962 53 V HA 0.666 4.786 4.120 -0.000 0.000 0.313 53 V C -2.467 173.615 176.094 -0.021 0.000 1.099 53 V CA -2.272 60.017 62.300 -0.019 0.000 0.971 53 V CB 1.800 33.615 31.823 -0.013 0.000 1.028 53 V HN 0.669 nan 8.190 nan 0.000 0.430 54 P HA 0.440 nan 4.420 nan 0.000 0.276 54 P C -0.187 177.071 177.300 -0.070 0.000 1.252 54 P CA -0.103 62.971 63.100 -0.044 0.000 0.802 54 P CB 1.048 32.722 31.700 -0.044 0.000 1.035 55 A N 1.655 124.417 122.820 -0.097 0.000 2.425 55 A HA 0.304 4.624 4.320 -0.000 0.000 0.242 55 A C 0.309 177.787 177.584 -0.176 0.000 1.077 55 A CA 0.127 52.059 52.037 -0.175 0.000 0.781 55 A CB -0.559 18.335 19.000 -0.177 0.000 1.020 55 A HN 0.649 nan 8.150 nan 0.000 0.494 56 N N 0.018 118.561 118.700 -0.261 0.000 2.542 56 N HA 0.414 5.154 4.740 -0.000 0.000 0.288 56 N C 0.366 175.664 175.510 -0.352 0.000 1.115 56 N CA 0.187 53.102 53.050 -0.225 0.000 0.924 56 N CB 1.779 40.182 38.487 -0.139 0.000 1.526 56 N HN 0.579 nan 8.380 nan 0.000 0.515 57 A N 1.988 124.620 122.820 -0.314 0.000 1.972 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 57 A C 1.307 178.818 177.584 -0.121 0.000 1.169 57 A CA 0.932 52.806 52.037 -0.271 0.000 0.635 57 A CB -0.185 18.844 19.000 0.048 0.000 0.810 57 A HN 0.481 nan 8.150 nan 0.000 0.446 58 R N 1.383 121.832 120.500 -0.085 0.000 2.401 58 R HA 0.291 4.631 4.340 -0.000 0.000 0.299 58 R C -2.925 173.336 176.300 -0.065 0.000 1.064 58 R CA -1.352 54.719 56.100 -0.048 0.000 1.000 58 R CB -0.239 30.040 30.300 -0.034 0.000 0.973 58 R HN 0.432 nan 8.270 nan 0.000 0.438 59 P HA 0.179 nan 4.420 nan 0.000 0.280 59 P C -0.924 176.360 177.300 -0.026 0.000 1.244 59 P CA -0.509 62.570 63.100 -0.034 0.000 0.784 59 P CB 0.957 32.652 31.700 -0.008 0.000 0.913 60 L N 3.125 124.333 121.223 -0.025 0.000 2.296 60 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 60 L C 0.677 177.543 176.870 -0.007 0.000 1.023 60 L CA -0.054 54.776 54.840 -0.017 0.000 0.812 60 L CB 0.154 42.200 42.059 -0.020 0.000 1.223 60 L HN 0.472 nan 8.230 nan 0.000 0.421 61 E N 4.400 124.597 120.200 -0.006 0.000 2.202 61 E HA -0.305 4.045 4.350 -0.000 0.000 0.214 61 E C 1.007 177.610 176.600 0.005 0.000 1.303 61 E CA 0.754 57.153 56.400 -0.001 0.000 0.714 61 E CB -1.236 28.463 29.700 -0.002 0.000 1.130 61 E HN 1.189 nan 8.360 nan 0.000 0.356 62 G N -1.962 106.841 108.800 0.005 0.000 2.213 62 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.236 62 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.236 62 G C 0.245 175.156 174.900 0.019 0.000 0.991 62 G CA 0.011 45.118 45.100 0.011 0.000 0.629 62 G HN 0.374 nan 8.290 nan 0.000 0.517 63 V N 1.417 121.343 119.914 0.021 0.000 2.495 63 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 63 V C 0.266 176.365 176.094 0.008 0.000 1.031 63 V CA -0.309 62.016 62.300 0.043 0.000 0.871 63 V CB 1.751 33.619 31.823 0.074 0.000 0.988 63 V HN 0.339 nan 8.190 nan 0.000 0.432 64 S N 2.445 118.135 115.700 -0.016 0.000 2.638 64 S HA 0.852 5.322 4.470 -0.000 0.000 0.298 64 S C -0.089 174.292 174.600 -0.366 0.000 1.111 64 S CA -0.657 57.422 58.200 -0.202 0.000 1.027 64 S CB 1.859 64.948 63.200 -0.184 0.000 1.064 64 S HN 1.025 nan 8.310 nan 0.000 0.525 65 S N 0.580 115.814 115.700 -0.777 0.000 2.595 65 S HA 0.863 5.333 4.470 -0.000 0.000 0.281 65 S C -1.532 172.364 174.600 -1.173 0.000 1.117 65 S CA -0.830 56.860 58.200 -0.851 0.000 0.873 65 S CB 0.805 63.575 63.200 -0.717 0.000 1.108 65 S HN 0.474 nan 8.310 nan 0.000 0.477 66 F N 0.056 119.879 119.950 -0.212 0.000 2.588 66 F HA 0.429 4.956 4.527 -0.000 0.000 0.318 66 F C -0.715 175.028 175.800 -0.094 0.000 1.155 66 F CA -0.758 57.178 58.000 -0.106 0.000 0.967 66 F CB 1.766 40.734 39.000 -0.053 0.000 1.236 66 F HN 0.448 nan 8.300 nan 0.000 0.455 67 D N 1.180 121.637 120.400 0.094 0.000 2.210 67 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 67 D C -1.028 175.352 176.300 0.133 0.000 1.078 67 D CA 0.069 54.104 54.000 0.059 0.000 0.875 67 D CB 1.275 42.079 40.800 0.006 0.000 1.175 67 D HN 0.604 nan 8.370 nan 0.000 0.440 68 H N 1.056 120.100 119.070 -0.044 0.000 2.966 68 H HA 0.377 4.933 4.556 -0.000 0.000 0.347 68 H C -1.099 174.130 175.328 -0.165 0.000 1.048 68 H CA -0.617 55.384 56.048 -0.079 0.000 1.295 68 H CB 0.506 30.227 29.762 -0.068 0.000 1.744 68 H HN 0.164 nan 8.280 nan 0.000 0.513 69 I N 7.065 127.278 120.570 -0.595 0.000 2.436 69 I HA 0.063 4.232 4.170 -0.000 0.000 0.289 69 I C 1.466 177.181 176.117 -0.669 0.000 1.083 69 I CA 0.261 61.272 61.300 -0.481 0.000 1.372 69 I CB 0.578 38.396 38.000 -0.305 0.000 1.408 69 I HN 0.695 nan 8.210 nan 0.000 0.516 70 I N 0.790 121.048 120.570 -0.521 0.000 3.956 70 I HA 0.432 4.602 4.170 -0.000 0.000 0.333 70 I C -0.158 175.796 176.117 -0.272 0.000 1.302 70 I CA 0.255 61.202 61.300 -0.588 0.000 1.122 70 I CB 0.328 37.706 38.000 -1.038 0.000 1.013 70 I HN 0.439 nan 8.210 nan 0.000 0.405 71 D N 0.040 120.328 120.400 -0.187 0.000 2.688 71 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 71 D C 0.444 176.701 176.300 -0.073 0.000 1.333 71 D CA -0.131 53.819 54.000 -0.084 0.000 0.920 71 D CB 2.012 42.786 40.800 -0.043 0.000 1.554 71 D HN -0.088 nan 8.370 nan 0.000 0.579 72 Q N 1.981 121.751 119.800 -0.051 0.000 1.990 72 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 72 Q C 2.608 178.595 176.000 -0.023 0.000 0.980 72 Q CA 2.086 57.865 55.803 -0.040 0.000 0.832 72 Q CB -1.085 27.638 28.738 -0.026 0.000 0.897 72 Q HN 0.803 nan 8.270 nan 0.000 0.427 73 S N 0.262 115.957 115.700 -0.008 0.000 2.414 73 S HA -0.233 4.236 4.470 -0.000 0.000 0.241 73 S C 1.943 176.542 174.600 -0.002 0.000 1.079 73 S CA 2.640 60.840 58.200 0.001 0.000 1.087 73 S CB -0.954 62.253 63.200 0.011 0.000 0.927 73 S HN 0.766 nan 8.310 nan 0.000 0.456 74 V N -1.188 118.718 119.914 -0.014 0.000 3.578 74 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 74 V C 1.732 177.803 176.094 -0.039 0.000 1.376 74 V CA 0.721 63.006 62.300 -0.026 0.000 1.083 74 V CB -0.961 30.841 31.823 -0.035 0.000 0.911 74 V HN 1.582 nan 8.190 nan 0.000 0.433 75 G N 0.606 109.382 108.800 -0.040 0.000 2.221 75 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.265 75 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.265 75 G C 0.030 174.890 174.900 -0.068 0.000 1.041 75 G CA 0.466 45.535 45.100 -0.051 0.000 0.807 75 G HN 1.189 nan 8.290 nan 0.000 0.502 76 L N 0.613 121.790 121.223 -0.077 0.000 2.418 76 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 76 L C 0.396 177.190 176.870 -0.128 0.000 1.135 76 L CA -0.098 54.695 54.840 -0.079 0.000 0.870 76 L CB 0.769 42.796 42.059 -0.054 0.000 1.154 76 L HN 0.341 nan 8.230 nan 0.000 0.462 77 E N 3.751 123.891 120.200 -0.100 0.000 2.207 77 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 77 E C -1.372 175.174 176.600 -0.089 0.000 0.927 77 E CA -0.896 55.431 56.400 -0.122 0.000 0.799 77 E CB 1.867 31.518 29.700 -0.082 0.000 1.172 77 E HN 0.530 nan 8.360 nan 0.000 0.404 78 V N 0.902 120.750 119.914 -0.110 0.000 2.960 78 V HA 0.667 4.787 4.120 -0.000 0.000 0.315 78 V C -0.669 175.424 176.094 -0.000 0.000 1.087 78 V CA -1.071 61.202 62.300 -0.044 0.000 0.982 78 V CB 1.766 33.538 31.823 -0.084 0.000 1.039 78 V HN 0.718 nan 8.190 nan 0.000 0.437 79 R N 2.499 123.023 120.500 0.040 0.000 2.295 79 R HA 0.714 5.054 4.340 -0.000 0.000 0.324 79 R C -1.182 175.101 176.300 -0.027 0.000 0.968 79 R CA -0.656 55.417 56.100 -0.045 0.000 0.837 79 R CB 1.214 31.448 30.300 -0.110 0.000 1.133 79 R HN 0.877 nan 8.270 nan 0.000 0.450 80 I N 5.287 125.837 120.570 -0.032 0.000 2.336 80 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 80 I C -0.878 175.239 176.117 0.001 0.000 0.991 80 I CA -0.742 60.634 61.300 0.127 0.000 1.227 80 I CB 0.978 39.124 38.000 0.244 0.000 1.366 80 I HN 0.556 nan 8.210 nan 0.000 0.466 81 Y N 4.249 124.655 120.300 0.176 0.000 2.409 81 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 81 Y C 0.241 176.223 175.900 0.137 0.000 1.033 81 Y CA -0.866 57.306 58.100 0.121 0.000 1.094 81 Y CB 1.718 40.214 38.460 0.060 0.000 1.210 81 Y HN 0.534 nan 8.280 nan 0.000 0.456 82 R N -0.550 120.111 120.500 0.267 0.000 2.663 82 R HA 0.924 5.263 4.340 -0.000 0.000 0.267 82 R C -1.239 175.130 176.300 0.115 0.000 1.038 82 R CA -0.973 55.225 56.100 0.163 0.000 0.886 82 R CB 0.328 30.706 30.300 0.130 0.000 1.249 82 R HN 1.171 nan 8.270 nan 0.000 0.463 83 A N 0.873 123.724 122.820 0.052 0.000 2.498 83 A HA 0.734 5.054 4.320 -0.000 0.000 0.239 83 A C 0.691 178.298 177.584 0.038 0.000 1.068 83 A CA 0.449 52.506 52.037 0.034 0.000 0.766 83 A CB -0.331 18.672 19.000 0.005 0.000 1.003 83 A HN 2.244 nan 8.150 nan 0.000 0.497 114 P HA 0.431 nan 4.420 nan 0.000 0.277 114 P C -1.115 176.350 177.300 0.275 0.000 1.240 114 P CA -0.473 62.735 63.100 0.180 0.000 0.798 114 P CB 1.960 33.666 31.700 0.011 0.000 0.979 115 V N 3.909 123.961 119.914 0.229 0.000 2.350 115 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 115 V C 0.295 176.545 176.094 0.261 0.000 1.014 115 V CA -0.463 61.987 62.300 0.249 0.000 0.831 115 V CB 0.920 32.844 31.823 0.169 0.000 1.000 115 V HN 0.378 nan 8.190 nan 0.000 0.433 116 I N 6.189 126.893 120.570 0.224 0.000 2.297 116 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 116 I C -0.008 176.235 176.117 0.210 0.000 1.033 116 I CA -0.115 61.312 61.300 0.212 0.000 1.253 116 I CB 0.986 39.053 38.000 0.111 0.000 1.396 116 I HN 0.425 nan 8.210 nan 0.000 0.476 117 I N 6.733 127.404 120.570 0.169 0.000 2.379 117 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 117 I C -0.389 175.682 176.117 -0.077 0.000 1.063 117 I CA -0.084 61.233 61.300 0.027 0.000 1.351 117 I CB 0.289 38.284 38.000 -0.008 0.000 1.410 117 I HN 0.426 nan 8.210 nan 0.000 0.505 118 F N 8.060 127.845 119.950 -0.274 0.000 2.458 118 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 118 F C -1.185 174.345 175.800 -0.451 0.000 1.114 118 F CA -0.932 56.943 58.000 -0.209 0.000 0.987 118 F CB 0.974 39.995 39.000 0.035 0.000 1.130 118 F HN 0.133 nan 8.300 nan 0.000 0.458 119 F N 5.342 124.713 119.950 -0.965 0.000 2.375 119 F HA 0.299 4.826 4.527 -0.000 0.000 0.361 119 F C 0.030 175.101 175.800 -1.215 0.000 1.117 119 F CA -0.886 56.661 58.000 -0.756 0.000 1.037 119 F CB 0.391 39.084 39.000 -0.513 0.000 1.192 119 F HN 0.579 nan 8.300 nan 0.000 0.452 120 H N 0.573 119.224 119.070 -0.698 0.000 2.929 120 H HA 0.466 5.022 4.556 -0.000 0.000 0.358 120 H C 0.656 175.640 175.328 -0.573 0.000 1.111 120 H CA -0.336 55.163 56.048 -0.914 0.000 1.409 120 H CB 0.294 29.504 29.762 -0.920 0.000 1.373 120 H HN 0.699 nan 8.280 nan 0.000 0.610 121 G N -0.607 107.914 108.800 -0.465 0.000 2.508 121 G HA2 0.418 4.378 3.960 -0.000 0.000 0.278 121 G HA3 0.418 4.378 3.960 -0.000 0.000 0.278 121 G C 0.712 175.637 174.900 0.041 0.000 1.389 121 G CA -0.813 44.211 45.100 -0.127 0.000 1.050 121 G HN 1.576 nan 8.290 nan 0.000 0.522 122 G N -2.655 106.127 108.800 -0.029 0.000 2.151 122 G HA2 0.084 4.044 3.960 -0.000 0.000 0.140 122 G HA3 0.084 4.044 3.960 -0.000 0.000 0.140 122 G C 0.564 175.337 174.900 -0.212 0.000 1.020 122 G CA 0.527 45.620 45.100 -0.010 0.000 0.688 122 G HN 1.787 nan 8.290 nan 0.000 0.500 123 S N -1.735 113.726 115.700 -0.399 0.000 3.698 123 S HA -0.276 4.194 4.470 -0.000 0.000 0.338 123 S C 1.233 175.648 174.600 -0.309 0.000 1.089 123 S CA 1.364 59.233 58.200 -0.552 0.000 0.991 123 S CB -1.713 60.926 63.200 -0.936 0.000 0.909 123 S HN 1.783 nan 8.310 nan 0.000 0.485 124 F N -4.433 115.352 119.950 -0.275 0.000 2.571 124 F HA -0.322 4.205 4.527 -0.000 0.000 0.515 124 F C 1.409 177.145 175.800 -0.107 0.000 0.532 124 F CA 1.226 59.092 58.000 -0.225 0.000 1.158 124 F CB -1.491 37.249 39.000 -0.433 0.000 1.848 124 F HN 0.353 nan 8.300 nan 0.000 0.266 125 V N -1.674 118.216 119.914 -0.040 0.000 3.048 125 V HA 0.128 4.248 4.120 -0.000 0.000 0.241 125 V C 1.084 176.891 176.094 -0.478 0.000 1.129 125 V CA 0.942 63.067 62.300 -0.292 0.000 1.128 125 V CB 0.019 31.648 31.823 -0.324 0.000 0.849 125 V HN 0.226 nan 8.190 nan 0.000 0.475 126 H N -0.279 118.652 119.070 -0.232 0.000 2.559 126 H HA 0.661 5.216 4.556 -0.000 0.000 0.343 126 H C 0.304 175.608 175.328 -0.040 0.000 1.209 126 H CA 0.353 56.297 56.048 -0.173 0.000 1.287 126 H CB 1.713 31.299 29.762 -0.294 0.000 1.650 126 H HN 0.288 nan 8.280 nan 0.000 0.567 127 S N -0.114 115.656 115.700 0.116 0.000 3.976 127 S HA -0.136 4.334 4.470 -0.000 0.000 0.652 127 S C -0.341 173.939 174.600 -0.535 0.000 1.522 127 S CA 0.513 58.674 58.200 -0.066 0.000 1.667 127 S CB -0.633 62.615 63.200 0.081 0.000 0.332 127 S HN 0.966 nan 8.310 nan 0.000 1.594 128 S N -0.839 114.398 115.700 -0.773 0.000 2.587 128 S HA 0.722 5.192 4.470 -0.000 0.000 0.269 128 S C 0.657 175.039 174.600 -0.363 0.000 1.154 128 S CA 0.593 58.431 58.200 -0.603 0.000 0.824 128 S CB 0.966 64.053 63.200 -0.188 0.000 1.118 128 S HN 2.029 nan 8.310 nan 0.000 0.462 129 A N 1.872 124.643 122.820 -0.082 0.000 2.024 129 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 129 A C 2.118 179.781 177.584 0.132 0.000 1.164 129 A CA 2.444 54.554 52.037 0.122 0.000 0.643 129 A CB -1.210 17.880 19.000 0.150 0.000 0.806 129 A HN 1.646 nan 8.150 nan 0.000 0.451 130 S N -0.736 114.994 115.700 0.050 0.000 2.558 130 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 130 S C 0.752 175.386 174.600 0.056 0.000 0.975 130 S CA 0.344 58.575 58.200 0.052 0.000 0.912 130 S CB -0.405 62.802 63.200 0.012 0.000 0.776 130 S HN 0.285 nan 8.310 nan 0.000 0.526 131 S N 2.675 118.415 115.700 0.066 0.000 2.546 131 S HA 0.101 4.571 4.470 -0.000 0.000 0.290 131 S C 1.214 175.852 174.600 0.064 0.000 1.290 131 S CA 0.038 58.289 58.200 0.085 0.000 1.069 131 S CB 0.794 64.089 63.200 0.157 0.000 0.846 131 S HN 0.524 nan 8.310 nan 0.000 0.495 132 T N 3.671 118.233 114.554 0.014 0.000 2.746 132 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 132 T C 1.923 176.566 174.700 -0.094 0.000 1.039 132 T CA 1.724 63.807 62.100 -0.028 0.000 1.142 132 T CB -0.582 68.262 68.868 -0.041 0.000 0.866 132 T HN 0.798 nan 8.240 nan 0.000 0.444 133 I N -1.280 119.197 120.570 -0.155 0.000 2.194 133 I HA -0.227 3.942 4.170 -0.000 0.000 0.246 133 I C 2.130 177.965 176.117 -0.469 0.000 1.093 133 I CA 1.789 62.873 61.300 -0.358 0.000 1.355 133 I CB -0.716 36.988 38.000 -0.493 0.000 1.046 133 I HN 0.133 nan 8.210 nan 0.000 0.413 134 Y N 1.071 121.344 120.300 -0.044 0.000 2.347 134 Y HA -0.043 4.507 4.550 -0.000 0.000 0.294 134 Y C 2.295 178.100 175.900 -0.159 0.000 1.117 134 Y CA 1.191 59.255 58.100 -0.061 0.000 1.184 134 Y CB -0.777 37.775 38.460 0.154 0.000 1.047 134 Y HN 0.244 nan 8.280 nan 0.000 0.546 135 D N -0.616 119.821 120.400 0.061 0.000 2.116 135 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 135 D C 2.449 178.662 176.300 -0.144 0.000 0.998 135 D CA 1.772 55.801 54.000 0.048 0.000 0.836 135 D CB -0.063 40.811 40.800 0.122 0.000 0.951 135 D HN 0.153 nan 8.370 nan 0.000 0.449 136 S N -1.049 114.557 115.700 -0.156 0.000 2.348 136 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 136 S C 1.942 176.355 174.600 -0.312 0.000 1.033 136 S CA 1.075 59.158 58.200 -0.195 0.000 1.010 136 S CB -0.590 62.508 63.200 -0.170 0.000 0.891 136 S HN 0.338 nan 8.310 nan 0.000 0.442 137 L N 1.540 122.523 121.223 -0.399 0.000 2.013 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 137 L C 2.566 178.848 176.870 -0.979 0.000 1.073 137 L CA 2.098 56.544 54.840 -0.657 0.000 0.753 137 L CB -1.090 40.571 42.059 -0.665 0.000 0.890 137 L HN 0.500 nan 8.230 nan 0.000 0.432 138 C N -0.720 118.039 119.300 -0.901 0.000 2.440 138 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 138 C C 2.760 177.313 174.990 -0.729 0.000 1.295 138 C CA 0.793 59.233 59.018 -0.963 0.000 1.738 138 C CB -1.031 25.959 27.740 -1.250 0.000 1.987 138 C HN 0.515 nan 8.230 nan 0.000 0.492 139 R N 0.628 120.760 120.500 -0.613 0.000 2.081 139 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 139 R C 2.340 178.547 176.300 -0.156 0.000 1.131 139 R CA 1.587 57.526 56.100 -0.268 0.000 0.960 139 R CB -0.382 29.841 30.300 -0.129 0.000 0.856 139 R HN 0.414 nan 8.270 nan 0.000 0.436 140 R N 0.503 120.885 120.500 -0.197 0.000 2.096 140 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 140 R C 1.761 178.097 176.300 0.059 0.000 1.127 140 R CA 1.496 57.549 56.100 -0.078 0.000 0.968 140 R CB -0.414 29.831 30.300 -0.092 0.000 0.861 140 R HN 0.087 nan 8.270 nan 0.000 0.440 141 F N -0.181 119.660 119.950 -0.182 0.000 2.186 141 F HA -0.069 4.457 4.527 -0.000 0.000 0.299 141 F C 2.277 178.010 175.800 -0.111 0.000 1.090 141 F CA 0.586 58.487 58.000 -0.165 0.000 1.307 141 F CB -0.905 37.963 39.000 -0.219 0.000 1.019 141 F HN -0.112 nan 8.300 nan 0.000 0.489 142 V N 0.211 120.180 119.914 0.091 0.000 2.295 142 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 142 V C 2.352 178.472 176.094 0.043 0.000 1.049 142 V CA 1.828 64.166 62.300 0.064 0.000 1.024 142 V CB -0.613 31.249 31.823 0.065 0.000 0.648 142 V HN 0.253 nan 8.190 nan 0.000 0.447 143 K N -0.584 119.838 120.400 0.037 0.000 2.057 143 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 143 K C 2.104 178.720 176.600 0.027 0.000 1.049 143 K CA 1.268 57.573 56.287 0.030 0.000 0.931 143 K CB -0.406 32.112 32.500 0.030 0.000 0.714 143 K HN 0.194 nan 8.250 nan 0.000 0.440 144 L N 1.182 122.428 121.223 0.038 0.000 2.042 144 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 144 L C 2.337 179.190 176.870 -0.029 0.000 1.076 144 L CA 2.056 56.902 54.840 0.011 0.000 0.749 144 L CB -0.607 41.465 42.059 0.022 0.000 0.893 144 L HN 0.232 nan 8.230 nan 0.000 0.432 145 S N -2.921 112.758 115.700 -0.035 0.000 2.502 145 S HA 0.036 4.506 4.470 -0.000 0.000 0.215 145 S C 0.768 175.359 174.600 -0.015 0.000 1.009 145 S CA -0.263 57.896 58.200 -0.068 0.000 0.908 145 S CB 0.094 63.234 63.200 -0.099 0.000 0.801 145 S HN 0.325 nan 8.310 nan 0.000 0.505 146 K N 1.225 121.628 120.400 0.004 0.000 3.035 146 K HA -0.119 4.200 4.320 -0.000 0.000 0.262 146 K C 0.467 177.081 176.600 0.023 0.000 1.024 146 K CA 0.867 57.160 56.287 0.009 0.000 0.748 146 K CB -2.429 30.077 32.500 0.010 0.000 1.247 146 K HN 0.666 nan 8.250 nan 0.000 0.482 147 G N -0.967 107.863 108.800 0.051 0.000 3.262 147 G HA2 0.655 4.615 3.960 -0.000 0.000 0.229 147 G HA3 0.655 4.615 3.960 -0.000 0.000 0.229 147 G C -0.793 174.158 174.900 0.086 0.000 1.280 147 G CA -0.461 44.718 45.100 0.132 0.000 0.951 147 G HN 0.016 nan 8.290 nan 0.000 0.589 148 V N 0.167 120.209 119.914 0.213 0.000 2.459 148 V HA 0.535 4.654 4.120 -0.000 0.000 0.295 148 V C -0.291 175.952 176.094 0.249 0.000 1.029 148 V CA -0.587 61.842 62.300 0.214 0.000 0.874 148 V CB 1.413 33.393 31.823 0.262 0.000 0.985 148 V HN 0.429 nan 8.190 nan 0.000 0.438 149 V N 5.160 125.238 119.914 0.273 0.000 2.483 149 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 149 V C -0.269 176.050 176.094 0.374 0.000 1.035 149 V CA -0.556 61.919 62.300 0.292 0.000 0.896 149 V CB 1.989 33.937 31.823 0.208 0.000 0.986 149 V HN 0.602 nan 8.190 nan 0.000 0.447 150 V N 3.659 123.759 119.914 0.309 0.000 2.349 150 V HA 0.383 4.502 4.120 -0.000 0.000 0.284 150 V C 0.101 176.326 176.094 0.219 0.000 1.014 150 V CA -0.220 62.246 62.300 0.277 0.000 0.826 150 V CB 1.669 33.649 31.823 0.262 0.000 1.009 150 V HN 0.857 nan 8.190 nan 0.000 0.431 151 S N 4.438 120.310 115.700 0.286 0.000 2.442 151 S HA 0.628 5.098 4.470 -0.000 0.000 0.297 151 S C -0.464 174.224 174.600 0.146 0.000 1.131 151 S CA -0.426 57.945 58.200 0.286 0.000 1.092 151 S CB 1.177 64.669 63.200 0.487 0.000 0.998 151 S HN 0.464 nan 8.310 nan 0.000 0.478 152 V N 6.386 126.323 119.914 0.038 0.000 2.383 152 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 152 V C 0.440 176.641 176.094 0.179 0.000 1.036 152 V CA -0.906 61.442 62.300 0.079 0.000 0.889 152 V CB 1.307 33.165 31.823 0.059 0.000 0.985 152 V HN 0.812 nan 8.190 nan 0.000 0.459 153 N N 4.815 123.581 118.700 0.110 0.000 3.178 153 N HA 0.105 4.845 4.740 -0.000 0.000 0.300 153 N C -0.304 175.225 175.510 0.032 0.000 1.242 153 N CA -0.047 53.033 53.050 0.050 0.000 1.192 153 N CB -0.022 38.471 38.487 0.009 0.000 1.463 153 N HN 0.745 nan 8.380 nan 0.000 0.539 154 Y N -0.617 119.738 120.300 0.090 0.000 2.480 154 Y HA 0.240 4.789 4.550 -0.000 0.000 0.338 154 Y C 0.734 176.637 175.900 0.006 0.000 1.220 154 Y CA -0.986 57.135 58.100 0.034 0.000 1.430 154 Y CB 0.422 38.891 38.460 0.015 0.000 1.311 154 Y HN 0.014 nan 8.280 nan 0.000 0.575 155 R N 3.112 123.675 120.500 0.104 0.000 2.570 155 R HA 0.233 4.573 4.340 -0.000 0.000 0.277 155 R C -0.383 176.020 176.300 0.172 0.000 1.039 155 R CA -0.114 55.967 56.100 -0.032 0.000 1.065 155 R CB 0.392 30.439 30.300 -0.421 0.000 0.964 155 R HN 0.750 nan 8.270 nan 0.000 0.428 156 R N 1.222 121.833 120.500 0.184 0.000 2.668 156 R HA 0.434 4.774 4.340 -0.000 0.000 0.279 156 R C -0.290 176.137 176.300 0.212 0.000 0.976 156 R CA -0.700 55.512 56.100 0.187 0.000 0.978 156 R CB 1.693 32.014 30.300 0.036 0.000 1.133 156 R HN 0.614 nan 8.270 nan 0.000 0.484 157 A N 2.946 125.874 122.820 0.180 0.000 2.346 157 A HA 0.234 4.554 4.320 -0.000 0.000 0.252 157 A C -1.603 175.963 177.584 -0.030 0.000 1.089 157 A CA -1.123 50.980 52.037 0.108 0.000 0.797 157 A CB -0.121 18.982 19.000 0.173 0.000 1.047 157 A HN 0.622 nan 8.150 nan 0.000 0.494 158 P HA -0.015 nan 4.420 nan 0.000 0.241 158 P C 0.299 177.566 177.300 -0.056 0.000 1.191 158 P CA 0.796 63.868 63.100 -0.047 0.000 0.771 158 P CB 0.199 31.853 31.700 -0.076 0.000 0.929 159 E N -0.420 119.739 120.200 -0.069 0.000 2.150 159 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 159 E C 0.155 176.537 176.600 -0.363 0.000 0.985 159 E CA 1.149 57.418 56.400 -0.218 0.000 0.814 159 E CB -0.886 28.631 29.700 -0.304 0.000 0.752 159 E HN 0.558 nan 8.360 nan 0.000 0.466 160 H N 0.032 119.110 119.070 0.014 0.000 2.762 160 H HA 0.387 4.943 4.556 -0.000 0.000 0.310 160 H C -0.272 175.061 175.328 0.008 0.000 1.004 160 H CA -0.655 55.399 56.048 0.010 0.000 1.267 160 H CB 0.914 30.700 29.762 0.040 0.000 1.437 160 H HN -0.100 nan 8.280 nan 0.000 0.498 161 R N 0.976 121.479 120.500 0.005 0.000 2.531 161 R HA 0.142 4.482 4.340 -0.000 0.000 0.260 161 R C -0.325 175.768 176.300 -0.346 0.000 1.144 161 R CA -1.028 54.966 56.100 -0.176 0.000 1.171 161 R CB 0.799 30.971 30.300 -0.213 0.000 1.199 161 R HN 0.545 nan 8.270 nan 0.000 0.594 162 Y N 2.911 122.555 120.300 -1.093 0.000 2.987 162 Y HA -0.068 4.482 4.550 -0.000 0.000 0.339 162 Y C -1.622 174.026 175.900 -0.419 0.000 1.272 162 Y CA -0.594 56.888 58.100 -1.031 0.000 1.562 162 Y CB 0.535 38.301 38.460 -1.157 0.000 1.253 162 Y HN 0.380 nan 8.280 nan 0.000 0.604 163 P HA 0.194 nan 4.420 nan 0.000 0.262 163 P C 0.530 177.591 177.300 -0.399 0.000 1.651 163 P CA 0.077 62.567 63.100 -1.016 0.000 1.119 163 P CB -0.289 30.777 31.700 -1.058 0.000 1.552 164 C N 0.513 119.682 119.300 -0.218 0.000 2.413 164 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 164 C C 2.970 177.945 174.990 -0.025 0.000 1.236 164 C CA 1.652 60.627 59.018 -0.071 0.000 1.735 164 C CB -1.605 26.136 27.740 0.000 0.000 2.031 164 C HN 0.356 nan 8.230 nan 0.000 0.474 165 A N -0.633 122.180 122.820 -0.012 0.000 1.940 165 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 165 A C 1.902 179.442 177.584 -0.072 0.000 1.176 165 A CA 1.697 53.698 52.037 -0.060 0.000 0.631 165 A CB -0.988 17.885 19.000 -0.212 0.000 0.814 165 A HN 0.774 nan 8.150 nan 0.000 0.446 166 Y N -0.118 120.155 120.300 -0.046 0.000 2.242 166 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 166 Y C 2.318 178.221 175.900 0.004 0.000 1.137 166 Y CA 0.414 58.474 58.100 -0.067 0.000 1.181 166 Y CB -0.182 38.244 38.460 -0.057 0.000 0.989 166 Y HN 0.275 nan 8.280 nan 0.000 0.527 167 D N 0.336 120.822 120.400 0.143 0.000 2.117 167 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 167 D C 1.503 177.925 176.300 0.203 0.000 0.987 167 D CA 1.403 55.498 54.000 0.157 0.000 0.829 167 D CB -0.420 40.420 40.800 0.066 0.000 0.961 167 D HN 0.354 nan 8.370 nan 0.000 0.460 168 D N -0.008 120.480 120.400 0.148 0.000 2.144 168 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 168 D C 2.145 178.597 176.300 0.253 0.000 0.984 168 D CA 1.175 55.277 54.000 0.170 0.000 0.834 168 D CB -0.575 40.324 40.800 0.165 0.000 0.955 168 D HN 0.271 nan 8.370 nan 0.000 0.465 169 G N 0.116 109.062 108.800 0.243 0.000 2.402 169 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 169 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 169 G C 1.501 176.635 174.900 0.390 0.000 1.162 169 G CA 0.357 45.659 45.100 0.336 0.000 0.777 169 G HN 0.320 nan 8.290 nan 0.000 0.539 170 W N 1.602 122.981 121.300 0.131 0.000 2.355 170 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 170 W C 2.329 178.933 176.519 0.143 0.000 1.206 170 W CA 1.812 59.229 57.345 0.120 0.000 1.284 170 W CB -0.438 29.070 29.460 0.080 0.000 1.145 170 W HN 0.225 nan 8.180 nan 0.000 0.502 171 T N 1.313 115.954 114.554 0.145 0.000 2.699 171 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 171 T C 1.942 176.677 174.700 0.058 0.000 1.036 171 T CA 2.225 64.351 62.100 0.044 0.000 1.147 171 T CB -0.706 68.223 68.868 0.102 0.000 0.862 171 T HN 0.285 nan 8.240 nan 0.000 0.446 172 A N 1.030 123.932 122.820 0.136 0.000 1.898 172 A HA 0.040 4.359 4.320 -0.000 0.000 0.216 172 A C 2.233 179.926 177.584 0.181 0.000 1.181 172 A CA 1.201 53.347 52.037 0.182 0.000 0.620 172 A CB -0.734 18.395 19.000 0.215 0.000 0.819 172 A HN 0.409 nan 8.150 nan 0.000 0.442 173 L N -0.012 121.259 121.223 0.080 0.000 2.017 173 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 173 L C 2.177 178.945 176.870 -0.170 0.000 1.073 173 L CA 2.256 57.080 54.840 -0.027 0.000 0.745 173 L CB -0.624 41.400 42.059 -0.059 0.000 0.894 173 L HN 0.341 nan 8.230 nan 0.000 0.432 174 K N -1.448 118.728 120.400 -0.373 0.000 2.032 174 K HA -0.273 4.046 4.320 -0.000 0.000 0.209 174 K C 1.938 178.486 176.600 -0.088 0.000 1.048 174 K CA 2.163 58.248 56.287 -0.337 0.000 0.927 174 K CB -0.635 31.611 32.500 -0.424 0.000 0.712 174 K HN 0.512 nan 8.250 nan 0.000 0.441 175 W N 1.351 122.569 121.300 -0.137 0.000 2.354 175 W HA -0.241 4.419 4.660 -0.000 0.000 0.315 175 W C 1.782 178.278 176.519 -0.038 0.000 1.206 175 W CA 1.264 58.575 57.345 -0.056 0.000 1.290 175 W CB -0.447 29.009 29.460 -0.006 0.000 1.152 175 W HN -0.243 nan 8.180 nan 0.000 0.489 176 V N 1.182 121.143 119.914 0.078 0.000 2.282 176 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 176 V C 2.394 178.346 176.094 -0.237 0.000 1.057 176 V CA 2.254 64.472 62.300 -0.136 0.000 1.032 176 V CB -0.960 30.916 31.823 0.088 0.000 0.645 176 V HN 0.192 nan 8.190 nan 0.000 0.447 177 M N 0.757 120.259 119.600 -0.164 0.000 2.202 177 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 177 M C 2.242 178.426 176.300 -0.194 0.000 1.063 177 M CA 2.188 57.391 55.300 -0.163 0.000 1.097 177 M CB -1.496 31.017 32.600 -0.146 0.000 1.382 177 M HN 0.653 nan 8.290 nan 0.000 0.413 178 S N -1.140 114.408 115.700 -0.254 0.000 2.575 178 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 178 S C 0.555 174.962 174.600 -0.321 0.000 0.966 178 S CA -0.272 57.780 58.200 -0.247 0.000 0.911 178 S CB 0.082 63.157 63.200 -0.208 0.000 0.780 178 S HN 0.338 nan 8.310 nan 0.000 0.514 179 Q N 1.674 121.223 119.800 -0.418 0.000 2.314 179 Q HA 0.389 4.729 4.340 -0.000 0.000 0.259 179 Q C -2.149 173.709 176.000 -0.237 0.000 0.951 179 Q CA -2.379 53.177 55.803 -0.412 0.000 0.909 179 Q CB 1.426 29.779 28.738 -0.642 0.000 1.236 179 Q HN 0.134 nan 8.270 nan 0.000 0.444 180 P HA -0.158 nan 4.420 nan 0.000 0.215 180 P C 1.461 178.718 177.300 -0.072 0.000 1.157 180 P CA 1.683 64.721 63.100 -0.104 0.000 0.863 180 P CB -0.101 31.549 31.700 -0.083 0.000 0.787 181 F N -0.886 119.016 119.950 -0.079 0.000 2.236 181 F HA -0.203 4.324 4.527 -0.000 0.000 0.302 181 F C 2.035 177.874 175.800 0.066 0.000 1.073 181 F CA 1.658 59.642 58.000 -0.026 0.000 1.336 181 F CB -1.716 37.243 39.000 -0.068 0.000 1.040 181 F HN -0.098 nan 8.300 nan 0.000 0.507 182 M N -0.639 118.960 119.600 -0.001 0.000 2.562 182 M HA 0.094 4.574 4.480 -0.000 0.000 0.257 182 M C 1.051 177.331 176.300 -0.035 0.000 1.099 182 M CA 0.338 55.673 55.300 0.058 0.000 1.099 182 M CB -0.725 31.833 32.600 -0.071 0.000 1.427 182 M HN 0.372 nan 8.290 nan 0.000 0.489 191 R N 1.958 122.334 120.500 -0.208 0.000 2.825 191 R HA 0.418 4.758 4.340 -0.000 0.000 0.261 191 R C -0.657 175.588 176.300 -0.091 0.000 1.341 191 R CA -0.260 55.748 56.100 -0.153 0.000 1.353 191 R CB 0.641 30.872 30.300 -0.116 0.000 1.191 191 R HN 0.408 nan 8.270 nan 0.000 0.590 192 V N 3.779 123.590 119.914 -0.171 0.000 2.509 192 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 192 V C -0.155 175.789 176.094 -0.250 0.000 1.047 192 V CA -0.341 61.915 62.300 -0.073 0.000 0.952 192 V CB 0.936 32.732 31.823 -0.045 0.000 0.988 192 V HN 0.410 nan 8.190 nan 0.000 0.469 193 F N 4.095 124.055 119.950 0.017 0.000 2.507 193 F HA 0.622 5.148 4.527 -0.000 0.000 0.325 193 F C -0.105 175.747 175.800 0.087 0.000 1.116 193 F CA -0.658 57.373 58.000 0.051 0.000 0.930 193 F CB 1.669 40.700 39.000 0.052 0.000 1.146 193 F HN 0.197 nan 8.300 nan 0.000 0.447 194 L N 3.317 124.692 121.223 0.253 0.000 2.289 194 L HA 0.705 5.045 4.340 -0.000 0.000 0.285 194 L C -0.182 176.849 176.870 0.269 0.000 1.049 194 L CA -0.373 54.624 54.840 0.263 0.000 0.804 194 L CB 1.541 43.752 42.059 0.253 0.000 1.195 194 L HN 0.734 nan 8.230 nan 0.000 0.428 195 S N 1.111 116.977 115.700 0.277 0.000 2.579 195 S HA 0.988 5.458 4.470 -0.000 0.000 0.272 195 S C -0.600 174.123 174.600 0.205 0.000 1.141 195 S CA -0.461 57.897 58.200 0.263 0.000 0.843 195 S CB 2.383 65.776 63.200 0.323 0.000 1.122 195 S HN 0.979 nan 8.310 nan 0.000 0.468 196 G N 0.778 109.650 108.800 0.121 0.000 2.411 196 G HA2 0.494 4.454 3.960 -0.000 0.000 0.295 196 G HA3 0.494 4.454 3.960 -0.000 0.000 0.295 196 G C -2.410 172.444 174.900 -0.078 0.000 1.542 196 G CA -0.552 44.451 45.100 -0.160 0.000 0.814 196 G HN 0.972 nan 8.290 nan 0.000 0.557 197 D N -0.445 119.883 120.400 -0.120 0.000 2.269 197 D HA 0.754 5.394 4.640 -0.000 0.000 0.244 197 D C 0.794 177.000 176.300 -0.156 0.000 0.992 197 D CA 0.338 54.277 54.000 -0.102 0.000 0.894 197 D CB 1.717 42.516 40.800 -0.002 0.000 1.248 197 D HN 1.282 nan 8.370 nan 0.000 0.468 198 S N 1.578 117.194 115.700 -0.141 0.000 3.949 198 S HA -0.347 4.123 4.470 -0.000 0.000 0.626 198 S C 1.622 175.962 174.600 -0.434 0.000 2.168 198 S CA 2.774 60.842 58.200 -0.221 0.000 4.124 198 S CB -1.908 61.195 63.200 -0.161 0.000 0.220 198 S HN 1.250 nan 8.310 nan 0.000 0.750 199 S N 1.382 116.686 115.700 -0.659 0.000 2.400 199 S HA 0.019 4.489 4.470 -0.000 0.000 0.232 199 S C 2.113 176.165 174.600 -0.914 0.000 1.025 199 S CA 1.928 59.409 58.200 -1.199 0.000 0.993 199 S CB -1.563 60.458 63.200 -1.966 0.000 0.808 199 S HN 1.633 nan 8.310 nan 0.000 0.478 200 G N 1.163 109.588 108.800 -0.625 0.000 2.448 200 G HA2 0.183 4.143 3.960 -0.000 0.000 0.218 200 G HA3 0.183 4.143 3.960 -0.000 0.000 0.218 200 G C 1.344 176.045 174.900 -0.331 0.000 1.135 200 G CA 0.478 45.278 45.100 -0.500 0.000 0.784 200 G HN 0.643 nan 8.290 nan 0.000 0.543 201 G N 0.713 109.333 108.800 -0.300 0.000 2.403 201 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 201 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 201 G C 1.670 176.441 174.900 -0.214 0.000 1.154 201 G CA 0.974 45.957 45.100 -0.194 0.000 0.784 201 G HN 0.446 nan 8.290 nan 0.000 0.538 202 N N 1.065 119.550 118.700 -0.358 0.000 2.084 202 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 202 N C 2.297 177.871 175.510 0.107 0.000 1.030 202 N CA 1.140 54.078 53.050 -0.187 0.000 0.849 202 N CB -0.230 38.216 38.487 -0.068 0.000 1.012 202 N HN 0.370 nan 8.380 nan 0.000 0.423 203 I N 1.234 121.762 120.570 -0.070 0.000 2.226 203 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 203 I C 2.558 178.496 176.117 -0.298 0.000 1.100 203 I CA 1.096 62.297 61.300 -0.164 0.000 1.374 203 I CB -0.395 37.171 38.000 -0.724 0.000 1.057 203 I HN 0.146 nan 8.210 nan 0.000 0.413 204 A N 0.382 123.063 122.820 -0.231 0.000 1.883 204 A HA -0.329 3.990 4.320 -0.000 0.000 0.217 204 A C 2.188 179.818 177.584 0.077 0.000 1.186 204 A CA 2.319 54.357 52.037 0.001 0.000 0.624 204 A CB -1.102 17.988 19.000 0.150 0.000 0.822 204 A HN 0.579 nan 8.150 nan 0.000 0.444 205 H N -0.792 118.301 119.070 0.039 0.000 2.289 205 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 205 H C 2.042 177.372 175.328 0.004 0.000 1.091 205 H CA 2.424 58.544 56.048 0.120 0.000 1.274 205 H CB -0.343 29.486 29.762 0.111 0.000 1.364 205 H HN 0.611 nan 8.280 nan 0.000 0.490 206 H N -0.796 118.187 119.070 -0.144 0.000 2.389 206 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 206 H C 2.612 177.788 175.328 -0.253 0.000 1.081 206 H CA 1.402 57.235 56.048 -0.358 0.000 1.345 206 H CB -0.185 29.108 29.762 -0.781 0.000 1.393 206 H HN 0.297 nan 8.280 nan 0.000 0.520 207 V N 1.192 121.079 119.914 -0.046 0.000 2.343 207 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 207 V C 2.845 179.011 176.094 0.120 0.000 1.051 207 V CA 1.472 63.825 62.300 0.089 0.000 1.036 207 V CB -0.983 30.924 31.823 0.140 0.000 0.654 207 V HN 0.446 nan 8.190 nan 0.000 0.451 208 A N -0.231 122.620 122.820 0.052 0.000 1.940 208 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 208 A C 2.408 180.055 177.584 0.105 0.000 1.176 208 A CA 2.124 54.160 52.037 -0.003 0.000 0.631 208 A CB -0.687 18.192 19.000 -0.201 0.000 0.814 208 A HN 0.335 nan 8.150 nan 0.000 0.446 209 V N -0.147 119.847 119.914 0.133 0.000 2.261 209 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 209 V C 2.662 178.760 176.094 0.007 0.000 1.047 209 V CA 2.428 64.780 62.300 0.086 0.000 1.015 209 V CB -0.763 30.966 31.823 -0.156 0.000 0.642 209 V HN 0.692 nan 8.190 nan 0.000 0.446 210 R N 0.085 120.534 120.500 -0.085 0.000 2.096 210 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 210 R C 2.260 178.460 176.300 -0.166 0.000 1.127 210 R CA 1.644 57.585 56.100 -0.264 0.000 0.968 210 R CB -0.505 29.463 30.300 -0.554 0.000 0.861 210 R HN 0.496 nan 8.270 nan 0.000 0.440 211 A N 0.576 123.475 122.820 0.132 0.000 1.902 211 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 211 A C 2.368 180.046 177.584 0.157 0.000 1.181 211 A CA 1.734 53.963 52.037 0.320 0.000 0.623 211 A CB -0.923 18.250 19.000 0.288 0.000 0.818 211 A HN 0.537 nan 8.150 nan 0.000 0.443 212 A N -0.143 122.743 122.820 0.110 0.000 1.877 212 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 212 A C 1.808 179.440 177.584 0.080 0.000 1.186 212 A CA 1.896 53.997 52.037 0.108 0.000 0.620 212 A CB -0.656 18.459 19.000 0.192 0.000 0.822 212 A HN 0.447 nan 8.150 nan 0.000 0.443 213 D N -0.078 120.347 120.400 0.043 0.000 2.149 213 D HA -0.112 4.527 4.640 -0.000 0.000 0.198 213 D C 1.215 177.525 176.300 0.016 0.000 0.990 213 D CA 1.259 55.263 54.000 0.007 0.000 0.839 213 D CB -0.182 40.588 40.800 -0.051 0.000 0.948 213 D HN 0.665 nan 8.370 nan 0.000 0.460 214 E N -0.350 119.875 120.200 0.042 0.000 2.496 214 E HA 0.283 4.633 4.350 -0.000 0.000 0.200 214 E C 0.499 177.171 176.600 0.120 0.000 1.016 214 E CA -0.192 56.262 56.400 0.090 0.000 0.962 214 E CB 0.614 30.405 29.700 0.153 0.000 1.071 214 E HN 0.100 nan 8.360 nan 0.000 0.457 215 G N 1.798 110.652 108.800 0.091 0.000 2.369 215 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.286 215 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.286 215 G C -0.019 174.932 174.900 0.086 0.000 0.938 215 G CA 0.149 45.294 45.100 0.074 0.000 1.271 215 G HN 0.164 nan 8.290 nan 0.000 0.488 216 V N 0.786 120.768 119.914 0.112 0.000 2.409 216 V HA 0.804 4.924 4.120 -0.000 0.000 0.291 216 V C 0.668 176.784 176.094 0.036 0.000 1.020 216 V CA -0.319 62.031 62.300 0.084 0.000 0.848 216 V CB 1.464 33.369 31.823 0.136 0.000 0.990 216 V HN 0.926 nan 8.190 nan 0.000 0.430 217 K N 3.601 123.995 120.400 -0.010 0.000 2.339 217 K HA 0.645 4.965 4.320 -0.000 0.000 0.286 217 K C -0.667 175.880 176.600 -0.088 0.000 1.050 217 K CA -0.164 56.094 56.287 -0.048 0.000 0.956 217 K CB 1.166 33.631 32.500 -0.058 0.000 0.990 217 K HN 0.535 nan 8.250 nan 0.000 0.475 218 V N 2.496 122.336 119.914 -0.124 0.000 2.444 218 V HA 0.105 4.225 4.120 -0.000 0.000 0.294 218 V C 1.023 176.935 176.094 -0.303 0.000 1.022 218 V CA -1.020 61.162 62.300 -0.196 0.000 0.850 218 V CB 1.300 33.033 31.823 -0.150 0.000 0.992 218 V HN 1.070 nan 8.190 nan 0.000 0.426 219 C N 3.457 122.441 119.300 -0.527 0.000 2.432 219 C HA 0.385 4.845 4.460 -0.000 0.000 0.282 219 C C 1.281 175.847 174.990 -0.708 0.000 1.388 219 C CA 0.722 59.297 59.018 -0.738 0.000 1.777 219 C CB -1.269 25.701 27.740 -1.284 0.000 1.882 219 C HN 1.063 nan 8.230 nan 0.000 0.520 220 G N -0.396 108.082 108.800 -0.537 0.000 2.377 220 G HA2 0.350 4.309 3.960 -0.000 0.000 0.297 220 G HA3 0.350 4.309 3.960 -0.000 0.000 0.297 220 G C -2.061 173.000 174.900 0.269 0.000 1.547 220 G CA -0.611 44.535 45.100 0.077 0.000 0.833 220 G HN 0.060 nan 8.290 nan 0.000 0.583 221 N N -0.358 118.525 118.700 0.305 0.000 2.372 221 N HA 0.674 5.413 4.740 -0.000 0.000 0.291 221 N C -0.659 174.922 175.510 0.118 0.000 1.024 221 N CA -0.444 52.727 53.050 0.201 0.000 0.873 221 N CB 1.938 40.498 38.487 0.122 0.000 1.206 221 N HN 0.456 nan 8.380 nan 0.000 0.486 222 I N 2.612 123.243 120.570 0.102 0.000 2.420 222 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 222 I C -0.640 175.489 176.117 0.021 0.000 1.019 222 I CA -0.434 60.839 61.300 -0.046 0.000 1.130 222 I CB 1.056 39.021 38.000 -0.059 0.000 1.262 222 I HN 0.170 nan 8.210 nan 0.000 0.454 223 L N 7.161 128.389 121.223 0.008 0.000 2.313 223 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 223 L C -0.905 175.951 176.870 -0.024 0.000 1.013 223 L CA -0.802 54.053 54.840 0.024 0.000 0.816 223 L CB 1.686 43.798 42.059 0.088 0.000 1.236 223 L HN 0.436 nan 8.230 nan 0.000 0.419 224 L N 4.388 125.556 121.223 -0.091 0.000 2.294 224 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 224 L C 0.232 177.037 176.870 -0.108 0.000 1.015 224 L CA -0.333 54.397 54.840 -0.183 0.000 0.831 224 L CB 0.955 42.671 42.059 -0.572 0.000 1.217 224 L HN 0.510 nan 8.230 nan 0.000 0.420 225 N N 1.667 120.386 118.700 0.030 0.000 2.716 225 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 225 N C 0.230 175.725 175.510 -0.023 0.000 1.033 225 N CA 0.977 54.073 53.050 0.078 0.000 0.727 225 N CB -0.558 38.032 38.487 0.172 0.000 0.950 225 N HN 0.821 nan 8.380 nan 0.000 0.541 226 A N 0.198 122.968 122.820 -0.084 0.000 2.587 226 A HA 0.122 4.442 4.320 -0.000 0.000 0.233 226 A C 0.978 178.312 177.584 -0.417 0.000 1.049 226 A CA 0.272 52.129 52.037 -0.299 0.000 0.754 226 A CB 0.224 19.030 19.000 -0.322 0.000 0.977 226 A HN 0.462 nan 8.150 nan 0.000 0.509 227 M N 3.149 122.409 119.600 -0.566 0.000 2.080 227 M HA 0.652 5.132 4.480 -0.000 0.000 0.350 227 M C -1.759 174.381 176.300 -0.268 0.000 1.173 227 M CA 0.099 55.228 55.300 -0.284 0.000 1.052 227 M CB -0.150 32.285 32.600 -0.276 0.000 1.577 227 M HN 0.599 nan 8.290 nan 0.000 0.455 228 F N 2.289 122.507 119.950 0.447 0.000 2.626 228 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 228 F C 0.384 176.345 175.800 0.267 0.000 1.088 228 F CA -0.671 57.531 58.000 0.336 0.000 0.949 228 F CB 2.287 41.324 39.000 0.061 0.000 1.322 228 F HN 0.646 nan 8.300 nan 0.000 0.461 229 G N -0.543 108.284 108.800 0.046 0.000 2.911 229 G HA2 0.736 4.695 3.960 -0.000 0.000 0.299 229 G HA3 0.736 4.695 3.960 -0.000 0.000 0.299 229 G C -1.264 173.541 174.900 -0.158 0.000 1.283 229 G CA -0.500 44.536 45.100 -0.107 0.000 0.805 229 G HN 1.092 nan 8.290 nan 0.000 0.548 230 G N -2.323 106.387 108.800 -0.150 0.000 2.489 230 G HA2 0.553 4.512 3.960 -0.000 0.000 0.291 230 G HA3 0.553 4.512 3.960 -0.000 0.000 0.291 230 G C 0.702 175.565 174.900 -0.061 0.000 1.487 230 G CA 1.147 46.185 45.100 -0.102 0.000 0.795 230 G HN 1.375 nan 8.290 nan 0.000 0.513 231 T N -2.865 111.661 114.554 -0.047 0.000 2.708 231 T HA 0.266 4.616 4.350 -0.000 0.000 0.266 231 T C 1.201 175.906 174.700 0.008 0.000 1.037 231 T CA 2.428 64.517 62.100 -0.018 0.000 1.146 231 T CB -0.651 68.206 68.868 -0.019 0.000 0.865 231 T HN 1.414 nan 8.240 nan 0.000 0.435 232 E N 2.106 122.313 120.200 0.011 0.000 2.349 232 E HA 0.502 4.851 4.350 -0.000 0.000 0.265 232 E C 0.031 176.656 176.600 0.042 0.000 1.064 232 E CA -0.931 55.485 56.400 0.026 0.000 0.886 232 E CB 0.253 29.966 29.700 0.021 0.000 1.036 232 E HN 0.342 nan 8.360 nan 0.000 0.413 233 R N 0.896 121.427 120.500 0.052 0.000 2.441 233 R HA 0.371 4.710 4.340 -0.000 0.000 0.284 233 R C 0.640 176.978 176.300 0.063 0.000 1.070 233 R CA -0.073 56.067 56.100 0.067 0.000 1.047 233 R CB 0.666 31.008 30.300 0.070 0.000 1.016 233 R HN 0.858 nan 8.270 nan 0.000 0.477 234 T N -2.402 112.197 114.554 0.076 0.000 2.881 234 T HA 0.119 4.469 4.350 -0.000 0.000 0.278 234 T C 1.179 175.920 174.700 0.070 0.000 0.982 234 T CA -0.767 61.375 62.100 0.071 0.000 0.989 234 T CB 1.416 70.333 68.868 0.082 0.000 1.058 234 T HN 0.508 nan 8.240 nan 0.000 0.529 235 E N 0.596 120.833 120.200 0.062 0.000 2.058 235 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 235 E C 2.279 178.921 176.600 0.070 0.000 0.997 235 E CA 2.083 58.518 56.400 0.059 0.000 0.801 235 E CB -0.563 29.168 29.700 0.051 0.000 0.746 235 E HN 0.821 nan 8.360 nan 0.000 0.450 236 S N 0.260 116.007 115.700 0.078 0.000 2.382 236 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 236 S C 1.896 176.559 174.600 0.105 0.000 1.027 236 S CA 1.340 59.593 58.200 0.089 0.000 0.991 236 S CB -0.380 62.875 63.200 0.093 0.000 0.823 236 S HN 0.290 nan 8.310 nan 0.000 0.469 237 E N 0.930 121.195 120.200 0.109 0.000 2.051 237 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 237 E C 2.659 179.323 176.600 0.107 0.000 0.991 237 E CA 1.403 57.875 56.400 0.121 0.000 0.799 237 E CB -0.106 29.670 29.700 0.127 0.000 0.748 237 E HN 0.457 nan 8.360 nan 0.000 0.449 238 R N 0.380 120.934 120.500 0.090 0.000 2.075 238 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 238 R C 2.325 178.670 176.300 0.076 0.000 1.126 238 R CA 1.602 57.748 56.100 0.077 0.000 0.963 238 R CB -0.895 29.444 30.300 0.064 0.000 0.858 238 R HN 0.300 nan 8.270 nan 0.000 0.435 239 R N 0.356 120.903 120.500 0.078 0.000 2.081 239 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 239 R C 1.868 178.225 176.300 0.095 0.000 1.131 239 R CA 1.695 57.843 56.100 0.079 0.000 0.960 239 R CB -0.171 30.176 30.300 0.078 0.000 0.856 239 R HN 0.333 nan 8.270 nan 0.000 0.436 240 L N 0.438 121.730 121.223 0.116 0.000 2.693 240 L HA 0.152 4.492 4.340 -0.000 0.000 0.235 240 L C 0.025 176.974 176.870 0.132 0.000 1.127 240 L CA -0.513 54.420 54.840 0.155 0.000 0.914 240 L CB 0.231 42.407 42.059 0.194 0.000 1.193 240 L HN 0.128 nan 8.230 nan 0.000 0.502 241 D N 1.266 121.731 120.400 0.109 0.000 2.570 241 D HA 0.114 4.754 4.640 -0.000 0.000 0.243 241 D C 1.340 177.680 176.300 0.067 0.000 1.171 241 D CA 1.514 55.575 54.000 0.100 0.000 0.879 241 D CB 0.670 41.527 40.800 0.094 0.000 1.143 241 D HN 0.337 nan 8.370 nan 0.000 0.511 242 G N 4.402 113.241 108.800 0.064 0.000 2.179 242 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 242 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 242 G C 1.286 176.148 174.900 -0.064 0.000 0.977 242 G CA 0.566 45.679 45.100 0.022 0.000 0.641 242 G HN 0.545 nan 8.290 nan 0.000 0.533 243 K N -0.718 119.617 120.400 -0.108 0.000 2.211 243 K HA 0.185 4.505 4.320 -0.000 0.000 0.201 243 K C 0.363 176.510 176.600 -0.754 0.000 1.052 243 K CA 0.821 56.876 56.287 -0.387 0.000 0.973 243 K CB 0.289 32.578 32.500 -0.352 0.000 0.766 243 K HN 0.521 nan 8.250 nan 0.000 0.466 244 Y N 0.221 120.422 120.300 -0.166 0.000 2.511 244 Y HA 0.194 4.743 4.550 -0.000 0.000 0.356 244 Y C -0.053 175.628 175.900 -0.364 0.000 1.002 244 Y CA -0.843 57.002 58.100 -0.426 0.000 1.127 244 Y CB -0.176 38.165 38.460 -0.198 0.000 1.137 244 Y HN -0.019 nan 8.280 nan 0.000 0.652 245 F N -2.780 117.221 119.950 0.085 0.000 2.546 245 F HA -0.373 4.154 4.527 -0.000 0.000 0.676 245 F C 0.387 176.221 175.800 0.056 0.000 0.489 245 F CA 0.575 58.586 58.000 0.019 0.000 0.816 245 F CB -1.220 37.771 39.000 -0.015 0.000 1.671 245 F HN -0.071 nan 8.300 nan 0.000 0.264 246 V N 1.651 121.726 119.914 0.270 0.000 2.649 246 V HA 0.510 4.629 4.120 -0.000 0.000 0.292 246 V C 0.486 176.686 176.094 0.178 0.000 1.055 246 V CA 0.243 62.676 62.300 0.221 0.000 1.023 246 V CB 1.394 33.349 31.823 0.221 0.000 0.992 246 V HN 0.379 nan 8.190 nan 0.000 0.480 247 T N 1.470 116.133 114.554 0.182 0.000 2.887 247 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 247 T C 0.760 175.572 174.700 0.188 0.000 1.021 247 T CA -0.763 61.432 62.100 0.159 0.000 1.000 247 T CB 1.518 70.467 68.868 0.134 0.000 1.034 247 T HN 0.298 nan 8.240 nan 0.000 0.467 248 L N 0.833 122.159 121.223 0.172 0.000 2.131 248 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 248 L C 3.304 180.294 176.870 0.199 0.000 1.092 248 L CA 1.203 56.157 54.840 0.190 0.000 0.759 248 L CB -0.601 41.552 42.059 0.157 0.000 0.903 248 L HN 0.799 nan 8.230 nan 0.000 0.435 249 Q N 0.594 120.495 119.800 0.168 0.000 2.030 249 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 249 Q C 1.803 177.928 176.000 0.208 0.000 0.986 249 Q CA 2.298 58.201 55.803 0.167 0.000 0.843 249 Q CB -0.424 28.389 28.738 0.125 0.000 0.904 249 Q HN 0.933 nan 8.270 nan 0.000 0.420 250 D N -0.926 119.598 120.400 0.207 0.000 2.149 250 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 250 D C 1.940 178.474 176.300 0.391 0.000 0.972 250 D CA 1.060 55.203 54.000 0.239 0.000 0.835 250 D CB -0.297 40.671 40.800 0.280 0.000 0.966 250 D HN 0.123 nan 8.370 nan 0.000 0.476 251 R N 0.865 121.593 120.500 0.380 0.000 2.097 251 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 251 R C 1.752 178.317 176.300 0.442 0.000 1.135 251 R CA 1.685 58.028 56.100 0.405 0.000 0.934 251 R CB -1.161 29.360 30.300 0.369 0.000 0.846 251 R HN 0.394 nan 8.270 nan 0.000 0.431 252 D N -0.691 119.939 120.400 0.384 0.000 2.149 252 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 252 D C 1.727 178.204 176.300 0.295 0.000 0.990 252 D CA 0.837 55.045 54.000 0.348 0.000 0.839 252 D CB -0.457 40.487 40.800 0.240 0.000 0.948 252 D HN 0.321 nan 8.370 nan 0.000 0.460 253 W N 0.400 121.735 121.300 0.057 0.000 2.355 253 W HA -0.244 4.416 4.660 -0.000 0.000 0.309 253 W C 2.058 178.501 176.519 -0.126 0.000 1.206 253 W CA 1.425 58.716 57.345 -0.091 0.000 1.284 253 W CB -0.500 28.810 29.460 -0.250 0.000 1.145 253 W HN 0.010 nan 8.180 nan 0.000 0.502 254 Y N -1.648 118.895 120.300 0.405 0.000 2.242 254 Y HA -0.207 4.343 4.550 -0.000 0.000 0.291 254 Y C 2.184 178.089 175.900 0.008 0.000 1.137 254 Y CA 1.673 59.893 58.100 0.199 0.000 1.181 254 Y CB -1.136 37.382 38.460 0.097 0.000 0.989 254 Y HN -0.079 nan 8.280 nan 0.000 0.527 255 W N 0.601 122.059 121.300 0.264 0.000 2.358 255 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 255 W C 2.551 179.049 176.519 -0.035 0.000 1.208 255 W CA 1.315 58.734 57.345 0.124 0.000 1.274 255 W CB -0.207 29.325 29.460 0.120 0.000 1.138 255 W HN -0.085 nan 8.180 nan 0.000 0.515 256 K N 0.525 120.987 120.400 0.103 0.000 2.097 256 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 256 K C 2.148 178.610 176.600 -0.229 0.000 1.050 256 K CA 1.474 57.699 56.287 -0.102 0.000 0.938 256 K CB -0.324 32.058 32.500 -0.198 0.000 0.718 256 K HN 0.069 nan 8.250 nan 0.000 0.442 257 A N 0.042 122.662 122.820 -0.334 0.000 1.930 257 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 257 A C 2.015 179.525 177.584 -0.123 0.000 1.175 257 A CA 1.306 53.130 52.037 -0.355 0.000 0.627 257 A CB -0.676 18.034 19.000 -0.483 0.000 0.815 257 A HN 0.562 nan 8.150 nan 0.000 0.443 258 Y N 0.049 120.231 120.300 -0.197 0.000 2.301 258 Y HA 0.304 4.854 4.550 -0.000 0.000 0.295 258 Y C 0.778 176.524 175.900 -0.257 0.000 1.119 258 Y CA -0.259 57.672 58.100 -0.281 0.000 1.162 258 Y CB -0.282 37.816 38.460 -0.603 0.000 1.046 258 Y HN 0.144 nan 8.280 nan 0.000 0.538 259 L N 2.116 123.147 121.223 -0.319 0.000 2.473 259 L HA 0.153 4.492 4.340 -0.000 0.000 0.268 259 L C -1.974 174.654 176.870 -0.403 0.000 1.215 259 L CA -1.903 52.642 54.840 -0.491 0.000 0.823 259 L CB -0.247 41.615 42.059 -0.329 0.000 1.099 259 L HN 0.016 nan 8.230 nan 0.000 0.483 260 P HA -0.047 nan 4.420 nan 0.000 0.266 260 P C 0.062 177.256 177.300 -0.177 0.000 1.193 260 P CA 0.230 63.187 63.100 -0.238 0.000 0.770 260 P CB 0.465 32.050 31.700 -0.191 0.000 0.836 261 E N 1.558 121.680 120.200 -0.130 0.000 2.171 261 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 261 E C 1.299 177.849 176.600 -0.084 0.000 0.997 261 E CA 1.544 57.881 56.400 -0.105 0.000 0.810 261 E CB -0.207 29.442 29.700 -0.085 0.000 0.738 261 E HN 0.645 nan 8.360 nan 0.000 0.467 262 D N 0.460 120.817 120.400 -0.072 0.000 2.277 262 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 262 D C 0.800 177.070 176.300 -0.050 0.000 0.962 262 D CA 0.315 54.284 54.000 -0.051 0.000 0.865 262 D CB 0.061 40.839 40.800 -0.037 0.000 0.939 262 D HN 0.043 nan 8.370 nan 0.000 0.510 263 A N 1.249 124.027 122.820 -0.070 0.000 2.313 263 A HA 0.380 4.700 4.320 -0.000 0.000 0.261 263 A C 0.002 177.553 177.584 -0.055 0.000 1.090 263 A CA -0.210 51.795 52.037 -0.054 0.000 0.807 263 A CB 0.596 19.537 19.000 -0.100 0.000 1.055 263 A HN 0.339 nan 8.150 nan 0.000 0.492 264 D N -1.386 118.991 120.400 -0.037 0.000 2.689 264 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 264 D C 0.339 176.599 176.300 -0.066 0.000 1.113 264 D CA -0.714 53.260 54.000 -0.043 0.000 1.115 264 D CB 0.496 41.276 40.800 -0.033 0.000 1.334 264 D HN 0.343 nan 8.370 nan 0.000 0.621 265 R N -0.823 119.621 120.500 -0.093 0.000 2.323 265 R HA 0.086 4.426 4.340 -0.000 0.000 0.198 265 R C -0.110 176.078 176.300 -0.186 0.000 0.988 265 R CA 0.280 56.257 56.100 -0.205 0.000 1.041 265 R CB -0.032 30.125 30.300 -0.238 0.000 0.926 265 R HN 0.379 nan 8.270 nan 0.000 0.476 266 D N -0.357 119.981 120.400 -0.102 0.000 2.328 266 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 266 D C 0.203 176.454 176.300 -0.082 0.000 1.072 266 D CA 0.264 54.211 54.000 -0.088 0.000 0.850 266 D CB -0.075 40.685 40.800 -0.066 0.000 0.922 266 D HN 0.190 nan 8.370 nan 0.000 0.516 267 H N 2.227 121.191 119.070 -0.177 0.000 3.001 267 H HA -0.026 4.530 4.556 -0.000 0.000 0.334 267 H C -1.432 173.790 175.328 -0.177 0.000 1.034 267 H CA -0.681 55.247 56.048 -0.200 0.000 1.420 267 H CB 1.531 31.133 29.762 -0.268 0.000 1.405 267 H HN -0.087 nan 8.280 nan 0.000 0.593 268 P HA -0.127 nan 4.420 nan 0.000 0.221 268 P C 1.069 178.454 177.300 0.141 0.000 1.145 268 P CA 1.514 64.550 63.100 -0.107 0.000 0.795 268 P CB -0.016 31.576 31.700 -0.180 0.000 0.775 269 A N -0.409 122.590 122.820 0.299 0.000 1.902 269 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 269 A C 2.578 180.433 177.584 0.451 0.000 1.181 269 A CA 1.907 54.136 52.037 0.320 0.000 0.623 269 A CB -1.707 17.435 19.000 0.237 0.000 0.818 269 A HN 0.350 nan 8.150 nan 0.000 0.443 270 C N -1.074 118.301 119.300 0.125 0.000 2.505 270 C HA 0.171 4.631 4.460 -0.000 0.000 0.279 270 C C 1.049 175.974 174.990 -0.108 0.000 1.316 270 C CA 1.059 59.883 59.018 -0.324 0.000 1.720 270 C CB -0.838 26.396 27.740 -0.844 0.000 2.050 270 C HN 0.574 nan 8.230 nan 0.000 0.493 271 N N 0.148 118.807 118.700 -0.068 0.000 2.844 271 N HA 0.332 5.072 4.740 -0.000 0.000 0.268 271 N C -1.795 173.648 175.510 -0.112 0.000 1.574 271 N CA -1.785 51.216 53.050 -0.082 0.000 0.838 271 N CB 0.947 39.373 38.487 -0.102 0.000 1.177 271 N HN 0.324 nan 8.380 nan 0.000 0.495 272 P HA 0.009 nan 4.420 nan 0.000 0.226 272 P C 0.086 177.032 177.300 -0.589 0.000 1.153 272 P CA 0.807 63.668 63.100 -0.398 0.000 0.777 272 P CB 0.050 31.354 31.700 -0.660 0.000 0.794 273 F N -0.716 119.177 119.950 -0.096 0.000 2.698 273 F HA 0.425 4.952 4.527 -0.000 0.000 0.304 273 F C 1.730 177.484 175.800 -0.076 0.000 1.108 273 F CA -0.767 57.176 58.000 -0.095 0.000 1.263 273 F CB -0.221 38.701 39.000 -0.130 0.000 1.013 273 F HN -0.150 nan 8.300 nan 0.000 0.532 274 G N 0.703 109.529 108.800 0.043 0.000 2.509 274 G HA2 0.266 4.226 3.960 -0.000 0.000 0.269 274 G HA3 0.266 4.226 3.960 -0.000 0.000 0.269 274 G C -1.460 173.438 174.900 -0.004 0.000 1.416 274 G CA -0.852 44.256 45.100 0.013 0.000 1.052 274 G HN -0.089 nan 8.290 nan 0.000 0.542 275 P HA -0.069 nan 4.420 nan 0.000 0.218 275 P C 0.937 178.213 177.300 -0.039 0.000 1.146 275 P CA 1.028 64.113 63.100 -0.025 0.000 0.813 275 P CB 0.209 31.890 31.700 -0.030 0.000 0.778 276 N N -1.413 117.251 118.700 -0.060 0.000 2.214 276 N HA 0.122 4.861 4.740 -0.000 0.000 0.214 276 N C 1.052 176.510 175.510 -0.085 0.000 1.132 276 N CA 0.173 53.171 53.050 -0.086 0.000 0.856 276 N CB 0.281 38.688 38.487 -0.134 0.000 1.020 276 N HN 0.090 nan 8.380 nan 0.000 0.509 277 G N 0.369 109.138 108.800 -0.052 0.000 2.489 277 G HA2 0.306 4.266 3.960 -0.000 0.000 0.271 277 G HA3 0.306 4.266 3.960 -0.000 0.000 0.271 277 G C -0.211 174.683 174.900 -0.010 0.000 1.427 277 G CA -0.319 44.754 45.100 -0.044 0.000 1.057 277 G HN 0.176 nan 8.290 nan 0.000 0.532 278 R N -0.404 120.110 120.500 0.023 0.000 2.508 278 R HA 0.238 4.578 4.340 -0.000 0.000 0.283 278 R C -0.675 175.718 176.300 0.155 0.000 1.120 278 R CA -0.771 55.357 56.100 0.045 0.000 0.958 278 R CB 1.129 31.430 30.300 0.003 0.000 1.215 278 R HN 0.409 nan 8.270 nan 0.000 0.427 279 R N 3.761 124.341 120.500 0.134 0.000 2.582 279 R HA 0.240 4.579 4.340 -0.000 0.000 0.271 279 R C 0.719 177.087 176.300 0.113 0.000 1.078 279 R CA -0.336 55.851 56.100 0.145 0.000 1.127 279 R CB 0.524 30.839 30.300 0.024 0.000 1.038 279 R HN 0.645 nan 8.270 nan 0.000 0.500 280 L N 0.801 122.095 121.223 0.118 0.000 2.808 280 L HA 0.256 4.596 4.340 -0.000 0.000 0.246 280 L C 1.168 178.163 176.870 0.207 0.000 1.153 280 L CA -0.282 54.630 54.840 0.120 0.000 0.956 280 L CB 0.444 42.509 42.059 0.011 0.000 1.270 280 L HN 0.671 nan 8.230 nan 0.000 0.528 281 G N -0.255 108.568 108.800 0.037 0.000 2.391 281 G HA2 0.286 4.246 3.960 -0.000 0.000 0.234 281 G HA3 0.286 4.246 3.960 -0.000 0.000 0.234 281 G C 1.160 176.067 174.900 0.012 0.000 1.284 281 G CA 0.591 45.654 45.100 -0.062 0.000 0.873 281 G HN 0.434 nan 8.290 nan 0.000 0.549 282 G N 0.574 109.375 108.800 0.001 0.000 2.396 282 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 282 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 282 G C 0.523 175.487 174.900 0.107 0.000 1.069 282 G CA 0.511 45.637 45.100 0.043 0.000 0.633 282 G HN 0.925 nan 8.290 nan 0.000 0.517 283 L N 3.405 124.728 121.223 0.167 0.000 2.455 283 L HA 0.368 4.707 4.340 -0.000 0.000 0.272 283 L C -1.154 175.888 176.870 0.286 0.000 1.174 283 L CA -1.295 53.660 54.840 0.193 0.000 0.869 283 L CB 0.452 42.608 42.059 0.162 0.000 1.130 283 L HN 0.094 nan 8.230 nan 0.000 0.474 284 P HA -0.027 nan 4.420 nan 0.000 0.232 284 P C -0.208 177.192 177.300 0.166 0.000 1.738 284 P CA -0.011 63.192 63.100 0.173 0.000 0.948 284 P CB -0.506 31.253 31.700 0.097 0.000 1.943 285 F N 1.708 121.637 119.950 -0.034 0.000 2.450 285 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 285 F C 0.946 176.693 175.800 -0.090 0.000 1.146 285 F CA -0.573 57.315 58.000 -0.187 0.000 1.267 285 F CB 0.897 39.519 39.000 -0.630 0.000 1.178 285 F HN 0.174 nan 8.300 nan 0.000 0.585 286 A N 5.013 127.430 122.820 -0.673 0.000 2.406 286 A HA 0.197 4.517 4.320 -0.000 0.000 0.243 286 A C -0.171 177.320 177.584 -0.156 0.000 1.082 286 A CA -0.524 51.276 52.037 -0.396 0.000 0.786 286 A CB 0.123 18.846 19.000 -0.462 0.000 1.029 286 A HN 0.814 nan 8.150 nan 0.000 0.495 287 K N 0.831 121.244 120.400 0.022 0.000 2.355 287 K HA 0.308 4.628 4.320 -0.000 0.000 0.270 287 K C -0.382 176.416 176.600 0.329 0.000 1.003 287 K CA 0.354 56.763 56.287 0.203 0.000 0.957 287 K CB 0.494 33.050 32.500 0.092 0.000 0.939 287 K HN 0.546 nan 8.250 nan 0.000 0.482 288 S N 2.022 117.924 115.700 0.338 0.000 2.473 288 S HA 0.347 4.817 4.470 -0.000 0.000 0.307 288 S C -1.188 173.406 174.600 -0.010 0.000 1.094 288 S CA -0.804 57.515 58.200 0.199 0.000 1.070 288 S CB 0.961 64.324 63.200 0.271 0.000 1.019 288 S HN 0.377 nan 8.310 nan 0.000 0.480 289 L N 4.795 125.777 121.223 -0.402 0.000 2.280 289 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 289 L C -1.416 175.359 176.870 -0.158 0.000 1.023 289 L CA -0.194 54.367 54.840 -0.464 0.000 0.819 289 L CB 0.394 41.814 42.059 -1.064 0.000 1.212 289 L HN 0.630 nan 8.230 nan 0.000 0.420 290 I N 6.635 127.195 120.570 -0.017 0.000 2.411 290 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 290 I C -0.676 175.483 176.117 0.069 0.000 1.012 290 I CA -0.303 61.047 61.300 0.084 0.000 1.119 290 I CB 1.487 39.605 38.000 0.197 0.000 1.261 290 I HN 0.496 nan 8.210 nan 0.000 0.448 291 I N 7.017 127.626 120.570 0.065 0.000 2.354 291 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 291 I C -0.572 175.625 176.117 0.133 0.000 0.989 291 I CA -0.651 60.706 61.300 0.095 0.000 1.188 291 I CB 1.751 39.810 38.000 0.100 0.000 1.342 291 I HN 0.174 nan 8.210 nan 0.000 0.457 292 V N 4.838 124.825 119.914 0.121 0.000 2.525 292 V HA 0.290 4.410 4.120 -0.000 0.000 0.299 292 V C -0.155 175.974 176.094 0.058 0.000 1.034 292 V CA -0.692 61.676 62.300 0.114 0.000 0.863 292 V CB 1.809 33.690 31.823 0.096 0.000 0.999 292 V HN 0.726 nan 8.190 nan 0.000 0.423 293 S N 3.333 119.101 115.700 0.113 0.000 2.510 293 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 293 S C 1.448 176.028 174.600 -0.034 0.000 1.284 293 S CA 0.234 58.434 58.200 -0.001 0.000 1.059 293 S CB 1.408 64.695 63.200 0.144 0.000 0.901 293 S HN 1.048 nan 8.310 nan 0.000 0.491 294 G N 2.321 111.048 108.800 -0.123 0.000 2.470 294 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 294 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 294 G C 0.726 175.576 174.900 -0.083 0.000 1.121 294 G CA 0.438 45.488 45.100 -0.083 0.000 0.766 294 G HN 0.671 nan 8.290 nan 0.000 0.553 295 L N 0.562 121.702 121.223 -0.139 0.000 2.741 295 L HA 0.254 4.594 4.340 -0.000 0.000 0.237 295 L C 0.027 176.886 176.870 -0.018 0.000 1.178 295 L CA -0.432 54.278 54.840 -0.217 0.000 0.973 295 L CB 0.340 41.999 42.059 -0.666 0.000 1.255 295 L HN -0.008 nan 8.230 nan 0.000 0.498 296 D N 1.519 121.954 120.400 0.059 0.000 2.295 296 D HA 0.085 4.724 4.640 -0.000 0.000 0.248 296 D C 1.328 177.709 176.300 0.134 0.000 1.154 296 D CA -0.362 53.718 54.000 0.133 0.000 0.857 296 D CB 1.511 42.401 40.800 0.150 0.000 1.117 296 D HN 0.205 nan 8.370 nan 0.000 0.468 297 L N 2.331 123.652 121.223 0.162 0.000 2.349 297 L HA -0.065 4.275 4.340 -0.000 0.000 0.220 297 L C 1.306 178.269 176.870 0.155 0.000 1.130 297 L CA 1.592 56.526 54.840 0.156 0.000 0.791 297 L CB -0.911 41.248 42.059 0.167 0.000 0.918 297 L HN 0.404 nan 8.230 nan 0.000 0.444 298 T N -3.644 111.011 114.554 0.169 0.000 3.188 298 T HA 0.065 4.414 4.350 -0.000 0.000 0.250 298 T C 1.788 176.591 174.700 0.171 0.000 1.077 298 T CA 0.148 62.359 62.100 0.185 0.000 0.967 298 T CB -1.015 67.989 68.868 0.226 0.000 1.006 298 T HN 0.666 nan 8.240 nan 0.000 0.552 299 C N 0.559 119.942 119.300 0.139 0.000 2.413 299 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 299 C C 2.182 177.246 174.990 0.123 0.000 1.265 299 C CA 0.682 59.775 59.018 0.124 0.000 1.752 299 C CB -1.186 26.607 27.740 0.087 0.000 1.998 299 C HN 0.405 nan 8.230 nan 0.000 0.489 300 D N 1.418 121.886 120.400 0.112 0.000 2.133 300 D HA -0.150 4.490 4.640 -0.000 0.000 0.192 300 D C 2.507 178.879 176.300 0.119 0.000 1.001 300 D CA 1.638 55.698 54.000 0.100 0.000 0.844 300 D CB -0.451 40.402 40.800 0.089 0.000 0.944 300 D HN 0.660 nan 8.370 nan 0.000 0.447 301 R N 0.300 120.891 120.500 0.150 0.000 2.115 301 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 301 R C 2.345 178.775 176.300 0.216 0.000 1.111 301 R CA 0.761 56.965 56.100 0.173 0.000 0.976 301 R CB -0.259 30.170 30.300 0.215 0.000 0.870 301 R HN 0.372 nan 8.270 nan 0.000 0.445 302 Q N 0.812 120.760 119.800 0.247 0.000 2.083 302 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 302 Q C 2.266 178.424 176.000 0.263 0.000 0.969 302 Q CA 1.034 57.015 55.803 0.298 0.000 0.838 302 Q CB -0.074 28.818 28.738 0.256 0.000 0.900 302 Q HN 0.313 nan 8.270 nan 0.000 0.436 303 L N 0.300 121.629 121.223 0.176 0.000 2.046 303 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 303 L C 2.519 179.444 176.870 0.091 0.000 1.077 303 L CA 1.059 55.972 54.840 0.122 0.000 0.747 303 L CB -0.624 41.486 42.059 0.085 0.000 0.896 303 L HN 0.221 nan 8.230 nan 0.000 0.432 304 A N -0.763 122.112 122.820 0.092 0.000 1.969 304 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 304 A C 2.195 179.800 177.584 0.035 0.000 1.169 304 A CA 1.440 53.504 52.037 0.046 0.000 0.635 304 A CB -0.826 18.206 19.000 0.054 0.000 0.810 304 A HN 0.519 nan 8.150 nan 0.000 0.445 305 Y N 0.616 120.894 120.300 -0.037 0.000 2.181 305 Y HA -0.064 4.485 4.550 -0.000 0.000 0.288 305 Y C 2.540 178.422 175.900 -0.029 0.000 1.146 305 Y CA 1.282 59.349 58.100 -0.055 0.000 1.164 305 Y CB -0.463 37.825 38.460 -0.287 0.000 0.982 305 Y HN 0.298 nan 8.280 nan 0.000 0.515 306 A N 0.413 123.241 122.820 0.012 0.000 1.877 306 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 306 A C 1.953 179.447 177.584 -0.150 0.000 1.186 306 A CA 1.970 53.971 52.037 -0.060 0.000 0.620 306 A CB -0.946 18.099 19.000 0.075 0.000 0.822 306 A HN 0.552 nan 8.150 nan 0.000 0.443 307 D N 0.212 120.542 120.400 -0.116 0.000 2.104 307 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 307 D C 2.251 178.401 176.300 -0.251 0.000 0.994 307 D CA 1.695 55.611 54.000 -0.140 0.000 0.830 307 D CB -0.557 40.184 40.800 -0.099 0.000 0.959 307 D HN 0.424 nan 8.370 nan 0.000 0.452 308 A N 0.861 123.447 122.820 -0.391 0.000 1.908 308 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 308 A C 2.458 179.618 177.584 -0.707 0.000 1.181 308 A CA 1.040 52.670 52.037 -0.679 0.000 0.627 308 A CB -0.866 17.419 19.000 -1.192 0.000 0.818 308 A HN 0.216 nan 8.150 nan 0.000 0.445 309 L N -1.225 119.622 121.223 -0.627 0.000 2.012 309 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 309 L C 2.970 179.759 176.870 -0.137 0.000 1.073 309 L CA 1.731 56.383 54.840 -0.314 0.000 0.748 309 L CB -0.515 41.413 42.059 -0.219 0.000 0.891 309 L HN 0.403 nan 8.230 nan 0.000 0.431 310 R N -0.015 120.398 120.500 -0.145 0.000 2.080 310 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 310 R C 2.164 178.379 176.300 -0.142 0.000 1.137 310 R CA 1.719 57.757 56.100 -0.102 0.000 0.943 310 R CB -0.361 29.884 30.300 -0.092 0.000 0.846 310 R HN 0.456 nan 8.270 nan 0.000 0.431 311 E N 0.380 120.470 120.200 -0.182 0.000 2.147 311 E HA -0.204 4.145 4.350 -0.000 0.000 0.199 311 E C 1.043 177.521 176.600 -0.203 0.000 1.005 311 E CA 1.416 57.705 56.400 -0.185 0.000 0.810 311 E CB -0.087 29.487 29.700 -0.210 0.000 0.736 311 E HN 0.310 nan 8.360 nan 0.000 0.460 312 D N -1.131 119.121 120.400 -0.247 0.000 2.352 312 D HA 0.050 4.690 4.640 -0.000 0.000 0.232 312 D C 0.946 176.988 176.300 -0.430 0.000 1.055 312 D CA 0.848 54.683 54.000 -0.275 0.000 0.891 312 D CB 0.387 41.066 40.800 -0.202 0.000 0.897 312 D HN 0.339 nan 8.370 nan 0.000 0.529 313 G N 0.337 108.950 108.800 -0.312 0.000 2.157 313 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.248 313 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.248 313 G C 0.237 174.994 174.900 -0.239 0.000 0.979 313 G CA -0.257 44.676 45.100 -0.279 0.000 0.650 313 G HN 0.387 nan 8.290 nan 0.000 0.529 314 H N -0.236 118.845 119.070 0.018 0.000 2.495 314 H HA 0.448 5.003 4.556 -0.000 0.000 0.350 314 H C 0.002 175.409 175.328 0.131 0.000 1.202 314 H CA -0.372 55.745 56.048 0.115 0.000 1.322 314 H CB 0.951 30.815 29.762 0.170 0.000 1.544 314 H HN 0.237 nan 8.280 nan 0.000 0.565 315 H N 1.413 120.642 119.070 0.265 0.000 2.668 315 H HA 0.326 4.882 4.556 -0.000 0.000 0.303 315 H C -1.181 174.266 175.328 0.198 0.000 1.074 315 H CA -0.285 55.877 56.048 0.190 0.000 1.406 315 H CB 0.042 29.916 29.762 0.187 0.000 1.442 315 H HN 0.159 nan 8.280 nan 0.000 0.482 316 V N 6.279 126.339 119.914 0.243 0.000 2.733 316 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 316 V C -0.374 175.817 176.094 0.162 0.000 1.084 316 V CA -0.924 61.504 62.300 0.214 0.000 0.905 316 V CB 2.234 34.118 31.823 0.102 0.000 1.010 316 V HN 0.677 nan 8.190 nan 0.000 0.424 317 K N 3.558 124.064 120.400 0.176 0.000 2.413 317 K HA 0.761 5.081 4.320 -0.000 0.000 0.257 317 K C -1.574 175.067 176.600 0.069 0.000 0.946 317 K CA -0.455 55.904 56.287 0.120 0.000 0.823 317 K CB 2.016 34.610 32.500 0.156 0.000 1.109 317 K HN 0.479 nan 8.250 nan 0.000 0.427 318 V N 4.651 124.603 119.914 0.063 0.000 2.398 318 V HA 0.300 4.419 4.120 -0.000 0.000 0.286 318 V C -0.483 175.641 176.094 0.050 0.000 1.026 318 V CA -0.852 61.483 62.300 0.060 0.000 0.868 318 V CB 1.647 33.507 31.823 0.063 0.000 0.982 318 V HN 0.505 nan 8.190 nan 0.000 0.443 319 V N 5.788 125.731 119.914 0.048 0.000 2.294 319 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 319 V C -0.014 176.098 176.094 0.030 0.000 1.027 319 V CA -0.552 61.776 62.300 0.046 0.000 0.823 319 V CB 1.020 32.877 31.823 0.056 0.000 1.030 319 V HN 0.907 nan 8.190 nan 0.000 0.457 320 Q N 3.293 123.100 119.800 0.011 0.000 2.274 320 Q HA 0.414 4.754 4.340 -0.000 0.000 0.256 320 Q C -0.831 175.099 176.000 -0.118 0.000 0.927 320 Q CA -0.421 55.363 55.803 -0.031 0.000 0.939 320 Q CB 1.725 30.457 28.738 -0.009 0.000 1.201 320 Q HN 0.745 nan 8.270 nan 0.000 0.426 321 C N 3.138 122.260 119.300 -0.298 0.000 2.248 321 C HA 0.285 4.744 4.460 -0.000 0.000 0.320 321 C C 1.569 176.169 174.990 -0.650 0.000 1.065 321 C CA -0.351 58.176 59.018 -0.818 0.000 1.558 321 C CB -0.561 26.412 27.740 -1.279 0.000 1.787 321 C HN 1.063 nan 8.230 nan 0.000 0.426 322 E N 1.547 121.598 120.200 -0.249 0.000 2.160 322 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 322 E C 1.309 177.862 176.600 -0.079 0.000 0.991 322 E CA 1.592 57.937 56.400 -0.092 0.000 0.810 322 E CB -0.258 29.447 29.700 0.008 0.000 0.742 322 E HN 0.770 nan 8.360 nan 0.000 0.466 323 N N -0.346 118.379 118.700 0.043 0.000 2.230 323 N HA 0.322 5.062 4.740 -0.000 0.000 0.202 323 N C 0.174 175.661 175.510 -0.038 0.000 1.119 323 N CA 0.625 53.704 53.050 0.048 0.000 0.851 323 N CB 1.017 39.596 38.487 0.153 0.000 0.990 323 N HN 0.494 nan 8.380 nan 0.000 0.497 324 A N 0.934 123.605 122.820 -0.248 0.000 2.310 324 A HA 0.516 4.836 4.320 -0.000 0.000 0.299 324 A C 0.841 178.353 177.584 -0.119 0.000 1.147 324 A CA -0.365 51.502 52.037 -0.283 0.000 0.818 324 A CB 0.477 18.924 19.000 -0.922 0.000 1.096 324 A HN 0.203 nan 8.150 nan 0.000 0.495 325 T N -0.977 113.621 114.554 0.073 0.000 2.884 325 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 325 T C 0.550 175.432 174.700 0.302 0.000 0.976 325 T CA -0.089 62.116 62.100 0.175 0.000 0.956 325 T CB 0.409 69.503 68.868 0.376 0.000 1.113 325 T HN 1.685 nan 8.240 nan 0.000 0.554 326 V N -0.995 119.096 119.914 0.296 0.000 3.032 326 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 326 V C 1.636 177.766 176.094 0.061 0.000 1.097 326 V CA 0.269 62.706 62.300 0.230 0.000 1.191 326 V CB -0.679 31.246 31.823 0.170 0.000 0.964 326 V HN 1.913 nan 8.190 nan 0.000 0.494 327 G N 2.935 111.615 108.800 -0.200 0.000 2.168 327 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 327 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 327 G C 0.277 174.710 174.900 -0.777 0.000 0.977 327 G CA 1.103 45.769 45.100 -0.723 0.000 0.659 327 G HN 2.062 nan 8.290 nan 0.000 0.533 328 F N 0.664 120.385 119.950 -0.381 0.000 2.333 328 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 328 F C 2.131 177.873 175.800 -0.096 0.000 1.083 328 F CA 1.110 59.026 58.000 -0.140 0.000 1.395 328 F CB -0.871 38.165 39.000 0.060 0.000 1.056 328 F HN 0.380 nan 8.300 nan 0.000 0.529 329 Y N -0.332 119.441 120.300 -0.878 0.000 2.578 329 Y HA 0.291 4.841 4.550 -0.000 0.000 0.297 329 Y C 1.410 177.228 175.900 -0.137 0.000 1.176 329 Y CA -0.030 57.768 58.100 -0.505 0.000 1.315 329 Y CB -1.181 36.885 38.460 -0.657 0.000 1.031 329 Y HN 0.201 nan 8.280 nan 0.000 0.524 330 L N 0.116 121.050 121.223 -0.481 0.000 2.477 330 L HA 0.231 4.571 4.340 -0.000 0.000 0.220 330 L C 0.148 176.856 176.870 -0.270 0.000 1.106 330 L CA 0.272 54.895 54.840 -0.361 0.000 0.851 330 L CB 0.226 41.979 42.059 -0.509 0.000 0.994 330 L HN 0.180 nan 8.230 nan 0.000 0.462 331 L N 1.158 122.217 121.223 -0.274 0.000 2.409 331 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 331 L C -2.300 174.190 176.870 -0.632 0.000 0.980 331 L CA -1.554 53.060 54.840 -0.377 0.000 0.826 331 L CB 2.603 44.464 42.059 -0.331 0.000 1.268 331 L HN -0.260 nan 8.230 nan 0.000 0.407 332 P HA 0.113 nan 4.420 nan 0.000 0.220 332 P C -0.573 176.358 177.300 -0.616 0.000 1.806 332 P CA -0.039 62.188 63.100 -1.456 0.000 0.976 332 P CB -0.232 30.907 31.700 -0.935 0.000 1.952 333 N N -0.248 118.221 118.700 -0.384 0.000 2.232 333 N HA 0.046 4.786 4.740 -0.000 0.000 0.240 333 N C -0.474 175.047 175.510 0.017 0.000 1.307 333 N CA -0.267 52.722 53.050 -0.101 0.000 0.859 333 N CB 0.153 38.597 38.487 -0.072 0.000 1.260 333 N HN 0.114 nan 8.380 nan 0.000 0.501 334 T N -4.067 110.520 114.554 0.056 0.000 2.864 334 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 334 T C 0.859 175.666 174.700 0.179 0.000 1.166 334 T CA -0.531 61.641 62.100 0.119 0.000 1.007 334 T CB 1.521 70.478 68.868 0.148 0.000 1.219 334 T HN -0.253 nan 8.240 nan 0.000 0.506 335 V N 1.106 121.069 119.914 0.082 0.000 2.392 335 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 335 V C 2.598 178.746 176.094 0.090 0.000 1.059 335 V CA 1.795 64.142 62.300 0.078 0.000 1.051 335 V CB -1.131 30.638 31.823 -0.091 0.000 0.658 335 V HN 0.882 nan 8.190 nan 0.000 0.455 336 H N -1.455 117.678 119.070 0.105 0.000 2.387 336 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 336 H C 2.139 177.636 175.328 0.283 0.000 1.090 336 H CA 1.997 58.072 56.048 0.044 0.000 1.332 336 H CB -0.518 29.048 29.762 -0.327 0.000 1.386 336 H HN 0.605 nan 8.280 nan 0.000 0.516 337 Y N 1.695 122.208 120.300 0.355 0.000 2.081 337 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 337 Y C 2.715 178.653 175.900 0.064 0.000 1.163 337 Y CA 1.955 60.190 58.100 0.224 0.000 1.135 337 Y CB -0.328 38.096 38.460 -0.060 0.000 0.970 337 Y HN 0.251 nan 8.280 nan 0.000 0.498 338 H N -0.126 119.137 119.070 0.322 0.000 2.357 338 H HA -0.151 4.404 4.556 -0.000 0.000 0.301 338 H C 2.235 177.609 175.328 0.076 0.000 1.082 338 H CA 1.632 57.777 56.048 0.162 0.000 1.342 338 H CB -0.583 29.297 29.762 0.196 0.000 1.389 338 H HN 0.585 nan 8.280 nan 0.000 0.511 339 E N 0.973 121.310 120.200 0.227 0.000 2.086 339 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 339 E C 2.256 178.932 176.600 0.127 0.000 1.012 339 E CA 1.686 58.186 56.400 0.166 0.000 0.812 339 E CB 0.106 29.921 29.700 0.192 0.000 0.743 339 E HN 0.119 nan 8.360 nan 0.000 0.453 340 V N 0.944 120.945 119.914 0.145 0.000 2.379 340 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 340 V C 2.453 178.547 176.094 -0.000 0.000 1.044 340 V CA 1.515 63.881 62.300 0.110 0.000 1.036 340 V CB -0.358 31.617 31.823 0.253 0.000 0.664 340 V HN 0.393 nan 8.190 nan 0.000 0.453 341 M N -0.224 119.318 119.600 -0.097 0.000 2.117 341 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 341 M C 2.155 178.437 176.300 -0.029 0.000 1.065 341 M CA 1.783 57.021 55.300 -0.104 0.000 1.114 341 M CB -1.246 31.234 32.600 -0.200 0.000 1.361 341 M HN 0.542 nan 8.290 nan 0.000 0.408 342 E N 0.541 120.748 120.200 0.013 0.000 2.031 342 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 342 E C 1.838 178.453 176.600 0.026 0.000 0.994 342 E CA 1.209 57.627 56.400 0.030 0.000 0.800 342 E CB 0.143 29.876 29.700 0.055 0.000 0.752 342 E HN 0.381 nan 8.360 nan 0.000 0.447 343 E N 0.566 120.788 120.200 0.036 0.000 2.097 343 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 343 E C 2.294 178.910 176.600 0.027 0.000 1.000 343 E CA 1.206 57.631 56.400 0.042 0.000 0.804 343 E CB -0.277 29.448 29.700 0.041 0.000 0.740 343 E HN 0.493 nan 8.360 nan 0.000 0.454 344 I N 0.694 121.248 120.570 -0.026 0.000 2.179 344 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 344 I C 2.749 178.824 176.117 -0.070 0.000 1.088 344 I CA 1.009 62.261 61.300 -0.081 0.000 1.357 344 I CB -0.343 37.539 38.000 -0.196 0.000 1.051 344 I HN 0.044 nan 8.210 nan 0.000 0.409 345 S N 0.659 116.320 115.700 -0.066 0.000 2.359 345 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 345 S C 1.714 176.287 174.600 -0.044 0.000 1.035 345 S CA 1.974 60.133 58.200 -0.069 0.000 1.018 345 S CB -0.320 62.857 63.200 -0.037 0.000 0.876 345 S HN 0.364 nan 8.310 nan 0.000 0.448 346 D N 0.283 120.687 120.400 0.006 0.000 2.104 346 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 346 D C 1.550 177.874 176.300 0.041 0.000 0.994 346 D CA 1.114 55.130 54.000 0.027 0.000 0.830 346 D CB -0.587 40.248 40.800 0.059 0.000 0.959 346 D HN 0.514 nan 8.370 nan 0.000 0.452 347 F N 1.048 120.947 119.950 -0.085 0.000 2.134 347 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 347 F C 2.112 177.833 175.800 -0.133 0.000 1.097 347 F CA 1.052 59.007 58.000 -0.076 0.000 1.264 347 F CB -0.206 38.762 39.000 -0.053 0.000 1.001 347 F HN -0.101 nan 8.300 nan 0.000 0.479 348 L N -0.082 121.008 121.223 -0.221 0.000 2.027 348 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 348 L C 2.336 179.013 176.870 -0.322 0.000 1.074 348 L CA 1.173 55.697 54.840 -0.526 0.000 0.745 348 L CB -0.891 40.847 42.059 -0.535 0.000 0.898 348 L HN 0.124 nan 8.230 nan 0.000 0.433 349 N N 0.474 119.051 118.700 -0.206 0.000 2.058 349 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 349 N C 1.868 177.265 175.510 -0.189 0.000 1.037 349 N CA 1.671 54.631 53.050 -0.149 0.000 0.848 349 N CB -0.381 38.055 38.487 -0.086 0.000 1.021 349 N HN 0.293 nan 8.380 nan 0.000 0.422 350 A N 0.686 123.388 122.820 -0.198 0.000 2.024 350 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 350 A C 1.502 178.783 177.584 -0.505 0.000 1.164 350 A CA 1.293 53.190 52.037 -0.233 0.000 0.643 350 A CB -0.192 18.718 19.000 -0.150 0.000 0.806 350 A HN 0.297 nan 8.150 nan 0.000 0.451 351 N N -1.212 117.124 118.700 -0.608 0.000 2.204 351 N HA 0.158 4.897 4.740 -0.000 0.000 0.219 351 N C 0.678 175.733 175.510 -0.758 0.000 1.151 351 N CA -0.041 52.436 53.050 -0.955 0.000 0.867 351 N CB 0.789 38.882 38.487 -0.657 0.000 1.043 351 N HN 0.310 nan 8.380 nan 0.000 0.516 352 L N 0.132 121.067 121.223 -0.480 0.000 2.249 352 L HA 0.167 4.507 4.340 -0.000 0.000 0.207 352 L C -0.241 176.547 176.870 -0.137 0.000 1.090 352 L CA 0.819 55.537 54.840 -0.203 0.000 0.802 352 L CB -0.312 41.693 42.059 -0.089 0.000 0.947 352 L HN 0.092 nan 8.230 nan 0.000 0.453 353 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 353 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 353 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 353 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758