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 1opx_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKXENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLXHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIXEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRXRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NXSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDXIVH INHHKQCDEF YIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.862 176.870 -0.014 0.000 1.165 6 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 6 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 7 S N 1.043 116.739 115.700 -0.006 0.000 2.402 7 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 7 S C 1.911 176.519 174.600 0.013 0.000 1.030 7 S CA 1.957 60.159 58.200 0.004 0.000 1.003 7 S CB 0.054 63.257 63.200 0.005 0.000 0.813 7 S HN 0.462 nan 8.310 nan 0.000 0.477 8 A N 0.693 123.519 122.820 0.011 0.000 1.872 8 A HA 0.002 4.321 4.320 -0.001 0.000 0.214 8 A C 1.979 179.579 177.584 0.027 0.000 1.187 8 A CA 1.662 53.709 52.037 0.017 0.000 0.614 8 A CB -0.672 18.335 19.000 0.012 0.000 0.826 8 A HN 0.552 nan 8.150 nan 0.000 0.442 9 E N 0.643 120.855 120.200 0.019 0.000 2.152 9 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 9 E C 1.399 178.032 176.600 0.053 0.000 0.983 9 E CA 1.191 57.608 56.400 0.028 0.000 0.818 9 E CB -0.187 29.512 29.700 -0.001 0.000 0.758 9 E HN 0.553 nan 8.360 nan 0.000 0.467 10 D N 0.205 120.623 120.400 0.030 0.000 2.178 10 D HA -0.125 4.515 4.640 -0.001 0.000 0.202 10 D C 2.077 178.458 176.300 0.135 0.000 0.974 10 D CA 1.798 55.830 54.000 0.054 0.000 0.841 10 D CB -0.153 40.650 40.800 0.006 0.000 0.953 10 D HN 0.269 nan 8.370 nan 0.000 0.478 11 K N 1.930 122.383 120.400 0.088 0.000 2.002 11 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 11 K C 2.040 178.694 176.600 0.089 0.000 1.048 11 K CA 1.360 57.694 56.287 0.078 0.000 0.930 11 K CB -0.910 31.619 32.500 0.047 0.000 0.714 11 K HN 0.175 nan 8.250 nan 0.000 0.438 12 K N -1.008 119.446 120.400 0.089 0.000 2.103 12 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 12 K C 2.066 178.728 176.600 0.103 0.000 1.048 12 K CA 1.468 57.801 56.287 0.078 0.000 0.930 12 K CB -0.335 32.207 32.500 0.071 0.000 0.716 12 K HN 0.419 nan 8.250 nan 0.000 0.444 13 F N 1.621 121.571 119.950 0.000 0.000 2.146 13 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 13 F C 1.724 177.525 175.800 0.001 0.000 1.096 13 F CA 1.223 59.223 58.000 0.000 0.000 1.275 13 F CB 0.036 39.035 39.000 -0.000 0.000 1.008 13 F HN -0.122 nan 8.300 nan 0.000 0.480 14 L N -0.166 121.141 121.223 0.140 0.000 2.270 14 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 14 L C 2.324 179.173 176.870 -0.035 0.000 1.104 14 L CA 1.053 55.912 54.840 0.032 0.000 0.804 14 L CB -0.841 41.286 42.059 0.114 0.000 0.937 14 L HN 0.215 nan 8.230 nan 0.000 0.450 15 E N 0.604 120.797 120.200 -0.011 0.000 2.217 15 E HA -0.307 4.042 4.350 -0.001 0.000 0.219 15 E C 2.013 178.588 176.600 -0.041 0.000 1.070 15 E CA 2.468 58.857 56.400 -0.018 0.000 0.889 15 E CB 0.014 29.708 29.700 -0.010 0.000 0.768 15 E HN 0.317 nan 8.360 nan 0.000 0.465 16 V N 0.862 120.728 119.914 -0.079 0.000 2.548 16 V HA -0.147 3.972 4.120 -0.001 0.000 0.249 16 V C 2.300 178.351 176.094 -0.072 0.000 1.055 16 V CA 1.700 63.953 62.300 -0.079 0.000 1.065 16 V CB -0.353 31.406 31.823 -0.107 0.000 0.681 16 V HN 0.211 nan 8.190 nan 0.000 0.462 17 E N 0.261 120.410 120.200 -0.085 0.000 2.076 17 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 17 E C 2.448 179.030 176.600 -0.029 0.000 0.979 17 E CA 0.716 57.081 56.400 -0.060 0.000 0.807 17 E CB -0.170 29.491 29.700 -0.065 0.000 0.761 17 E HN 0.528 nan 8.360 nan 0.000 0.454 18 R N 0.615 121.103 120.500 -0.020 0.000 2.083 18 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 18 R C 2.356 178.654 176.300 -0.003 0.000 1.137 18 R CA 1.307 57.406 56.100 -0.002 0.000 0.951 18 R CB -0.398 29.904 30.300 0.005 0.000 0.851 18 R HN 0.082 nan 8.270 nan 0.000 0.434 19 A N 1.439 124.252 122.820 -0.011 0.000 1.908 19 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 19 A C 2.225 179.805 177.584 -0.007 0.000 1.181 19 A CA 1.271 53.302 52.037 -0.010 0.000 0.627 19 A CB -0.616 18.375 19.000 -0.015 0.000 0.818 19 A HN 0.183 nan 8.150 nan 0.000 0.445 20 L N -0.768 120.448 121.223 -0.012 0.000 1.989 20 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 20 L C 3.266 180.140 176.870 0.006 0.000 1.071 20 L CA 2.181 57.016 54.840 -0.008 0.000 0.749 20 L CB -0.737 41.310 42.059 -0.019 0.000 0.890 20 L HN 0.553 nan 8.230 nan 0.000 0.431 21 K N 0.423 120.830 120.400 0.012 0.000 2.001 21 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 21 K C 1.911 178.545 176.600 0.057 0.000 1.048 21 K CA 1.566 57.879 56.287 0.044 0.000 0.932 21 K CB -1.637 30.890 32.500 0.046 0.000 0.715 21 K HN 0.471 nan 8.250 nan 0.000 0.437 22 E N 0.438 120.654 120.200 0.027 0.000 2.357 22 E HA 0.473 4.822 4.350 -0.001 0.000 0.194 22 E C 1.462 178.055 176.600 -0.012 0.000 1.177 22 E CA 0.811 57.213 56.400 0.004 0.000 0.998 22 E CB -1.112 28.585 29.700 -0.005 0.000 1.106 22 E HN 0.796 nan 8.360 nan 0.000 0.470 23 A N -1.241 121.580 122.820 0.002 0.000 2.287 23 A HA 0.700 5.019 4.320 -0.001 0.000 0.214 23 A C 2.168 179.751 177.584 -0.002 0.000 1.228 23 A CA 1.125 53.158 52.037 -0.005 0.000 0.939 23 A CB 0.484 19.485 19.000 0.002 0.000 0.992 23 A HN 0.921 nan 8.150 nan 0.000 0.502 24 A N -1.295 121.538 122.820 0.021 0.000 2.192 24 A HA 0.445 4.765 4.320 -0.001 0.000 0.208 24 A C 1.589 179.167 177.584 -0.010 0.000 1.220 24 A CA 0.629 52.689 52.037 0.038 0.000 0.900 24 A CB -0.122 18.945 19.000 0.112 0.000 0.937 24 A HN 0.404 nan 8.150 nan 0.000 0.487 25 L N 0.013 121.220 121.223 -0.026 0.000 2.249 25 L HA 0.165 4.505 4.340 -0.001 0.000 0.207 25 L C 1.739 178.493 176.870 -0.194 0.000 1.090 25 L CA 1.657 56.397 54.840 -0.167 0.000 0.802 25 L CB -0.524 41.487 42.059 -0.079 0.000 0.947 25 L HN 0.398 nan 8.230 nan 0.000 0.453 26 N N -0.056 118.549 118.700 -0.159 0.000 2.135 26 N HA -0.072 4.668 4.740 -0.001 0.000 0.186 26 N C -0.877 174.423 175.510 -0.349 0.000 1.027 26 N CA 1.434 54.335 53.050 -0.249 0.000 0.849 26 N CB -0.954 37.404 38.487 -0.214 0.000 1.002 26 N HN 0.157 nan 8.380 nan 0.000 0.425 27 P HA -0.116 nan 4.420 nan 0.000 0.216 27 P C 1.559 178.775 177.300 -0.140 0.000 1.153 27 P CA 0.800 63.814 63.100 -0.142 0.000 0.858 27 P CB -0.034 31.639 31.700 -0.045 0.000 0.789 28 L N -0.656 120.459 121.223 -0.181 0.000 2.141 28 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 28 L C 2.253 179.066 176.870 -0.094 0.000 1.094 28 L CA 1.702 56.432 54.840 -0.184 0.000 0.763 28 L CB -0.748 41.112 42.059 -0.332 0.000 0.908 28 L HN -0.194 nan 8.230 nan 0.000 0.437 29 R N -1.580 118.845 120.500 -0.124 0.000 2.075 29 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 29 R C 2.200 178.577 176.300 0.129 0.000 1.126 29 R CA 1.682 57.767 56.100 -0.026 0.000 0.963 29 R CB -0.475 29.797 30.300 -0.047 0.000 0.858 29 R HN 0.601 nan 8.270 nan 0.000 0.435 30 H N -0.461 118.608 119.070 -0.002 0.000 2.357 30 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 30 H C 2.182 177.526 175.328 0.027 0.000 1.082 30 H CA 0.620 56.676 56.048 0.013 0.000 1.342 30 H CB 0.067 29.846 29.762 0.028 0.000 1.389 30 H HN 0.285 nan 8.280 nan 0.000 0.511 31 A N 0.782 123.713 122.820 0.185 0.000 1.865 31 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 31 A C 2.447 180.112 177.584 0.134 0.000 1.191 31 A CA 2.238 54.372 52.037 0.163 0.000 0.623 31 A CB -1.100 18.028 19.000 0.213 0.000 0.826 31 A HN 0.359 nan 8.150 nan 0.000 0.444 32 T N -0.455 114.229 114.554 0.216 0.000 2.665 32 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 32 T C 1.915 176.677 174.700 0.104 0.000 1.035 32 T CA 1.850 64.066 62.100 0.193 0.000 1.151 32 T CB -0.278 68.698 68.868 0.179 0.000 0.862 32 T HN 0.597 nan 8.240 nan 0.000 0.438 33 E N 1.360 121.602 120.200 0.070 0.000 2.051 33 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 33 E C 2.555 179.128 176.600 -0.045 0.000 0.991 33 E CA 2.015 58.426 56.400 0.018 0.000 0.799 33 E CB -0.535 29.176 29.700 0.019 0.000 0.748 33 E HN 0.622 nan 8.360 nan 0.000 0.449 34 E N -0.005 120.160 120.200 -0.060 0.000 2.118 34 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 34 E C 2.022 178.483 176.600 -0.231 0.000 0.992 34 E CA 1.716 58.044 56.400 -0.121 0.000 0.804 34 E CB -0.647 28.998 29.700 -0.091 0.000 0.741 34 E HN 0.216 nan 8.360 nan 0.000 0.458 35 L N -1.845 119.160 121.223 -0.363 0.000 2.194 35 L HA 0.232 4.571 4.340 -0.001 0.000 0.197 35 L C 1.867 178.419 176.870 -0.530 0.000 1.106 35 L CA 1.071 55.445 54.840 -0.777 0.000 0.785 35 L CB -0.375 40.814 42.059 -1.451 0.000 0.960 35 L HN 0.375 nan 8.230 nan 0.000 0.465 36 F N -0.254 119.661 119.950 -0.058 0.000 2.645 36 F HA 0.335 4.861 4.527 -0.001 0.000 0.300 36 F C 1.977 177.812 175.800 0.057 0.000 1.115 36 F CA 0.050 58.166 58.000 0.193 0.000 1.355 36 F CB -1.259 37.803 39.000 0.103 0.000 1.026 36 F HN 0.014 nan 8.300 nan 0.000 0.536 37 G N 0.821 109.643 108.800 0.037 0.000 2.587 37 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 37 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 37 G C 1.522 176.361 174.900 -0.101 0.000 1.240 37 G CA 1.386 46.470 45.100 -0.027 0.000 0.794 37 G HN 0.218 nan 8.290 nan 0.000 0.580 38 D N 0.754 120.977 120.400 -0.295 0.000 2.126 38 D HA -0.148 4.492 4.640 -0.001 0.000 0.190 38 D C 2.336 178.443 176.300 -0.322 0.000 1.001 38 D CA 1.151 54.907 54.000 -0.406 0.000 0.841 38 D CB -0.573 39.799 40.800 -0.714 0.000 0.949 38 D HN 0.461 nan 8.370 nan 0.000 0.446 39 F N 0.812 120.710 119.950 -0.088 0.000 2.126 39 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 39 F C 2.548 178.341 175.800 -0.011 0.000 1.096 39 F CA 0.398 58.351 58.000 -0.078 0.000 1.255 39 F CB -0.450 38.561 39.000 0.019 0.000 0.997 39 F HN -0.093 nan 8.300 nan 0.000 0.479 40 L N -0.755 120.590 121.223 0.204 0.000 2.362 40 L HA -0.095 4.245 4.340 -0.001 0.000 0.219 40 L C 1.135 178.042 176.870 0.062 0.000 1.134 40 L CA 0.655 55.570 54.840 0.125 0.000 0.807 40 L CB -0.559 41.564 42.059 0.108 0.000 0.927 40 L HN -0.025 nan 8.230 nan 0.000 0.447 44 N N 1.410 120.146 118.700 0.061 0.000 2.642 44 N HA -0.223 4.517 4.740 -0.001 0.000 0.269 44 N C -0.245 175.292 175.510 0.044 0.000 1.073 44 N CA 1.070 54.158 53.050 0.062 0.000 0.748 44 N CB -1.410 37.116 38.487 0.065 0.000 0.894 44 N HN 0.424 nan 8.380 nan 0.000 0.548 45 I N -3.836 116.758 120.570 0.040 0.000 2.730 45 I HA 0.519 4.688 4.170 -0.001 0.000 0.298 45 I C 0.686 176.808 176.117 0.008 0.000 1.089 45 I CA -0.819 60.494 61.300 0.022 0.000 1.041 45 I CB 2.330 40.362 38.000 0.052 0.000 1.235 45 I HN -0.039 nan 8.210 nan 0.000 0.423 46 T N 1.443 115.977 114.554 -0.033 0.000 3.003 46 T HA 0.291 4.641 4.350 -0.001 0.000 0.261 46 T C -0.120 174.570 174.700 -0.016 0.000 1.003 46 T CA 0.378 62.461 62.100 -0.029 0.000 0.917 46 T CB -0.024 68.805 68.868 -0.063 0.000 1.084 46 T HN 0.808 nan 8.240 nan 0.000 0.522 47 E N 0.083 120.273 120.200 -0.015 0.000 2.431 47 E HA 0.425 4.775 4.350 -0.001 0.000 0.287 47 E C -1.995 174.674 176.600 0.114 0.000 1.032 47 E CA -0.479 55.952 56.400 0.052 0.000 0.839 47 E CB 1.102 30.845 29.700 0.071 0.000 1.218 47 E HN 0.252 nan 8.360 nan 0.000 0.424 48 I N 3.732 124.391 120.570 0.149 0.000 2.382 48 I HA 0.437 4.606 4.170 -0.001 0.000 0.285 48 I C -0.748 175.513 176.117 0.241 0.000 1.007 48 I CA -0.762 60.648 61.300 0.182 0.000 1.142 48 I CB 1.141 39.215 38.000 0.124 0.000 1.289 48 I HN 0.486 nan 8.210 nan 0.000 0.453 49 C N 5.426 124.949 119.300 0.372 0.000 2.435 49 C HA 0.562 5.022 4.460 -0.001 0.000 0.333 49 C C -0.533 174.720 174.990 0.438 0.000 1.202 49 C CA -0.640 58.596 59.018 0.363 0.000 1.830 49 C CB 1.333 29.271 27.740 0.331 0.000 2.326 49 C HN 0.611 nan 8.230 nan 0.000 0.507 50 Y N 1.643 122.103 120.300 0.266 0.000 2.373 50 Y HA 0.370 4.919 4.550 -0.001 0.000 0.336 50 Y C 0.266 176.295 175.900 0.216 0.000 0.979 50 Y CA -0.617 57.656 58.100 0.288 0.000 1.080 50 Y CB 1.012 39.718 38.460 0.409 0.000 1.190 50 Y HN 0.787 nan 8.280 nan 0.000 0.446 51 N N 3.737 122.198 118.700 -0.400 0.000 2.321 51 N HA 0.218 4.957 4.740 -0.001 0.000 0.242 51 N C 0.710 175.973 175.510 -0.411 0.000 1.141 51 N CA 0.245 53.116 53.050 -0.298 0.000 0.864 51 N CB 0.678 39.054 38.487 -0.185 0.000 1.100 51 N HN 1.030 nan 8.380 nan 0.000 0.510 52 G N 1.866 110.183 108.800 -0.806 0.000 2.258 52 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.274 52 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.274 52 G C 0.148 174.919 174.900 -0.216 0.000 1.021 52 G CA 0.334 45.222 45.100 -0.354 0.000 0.798 52 G HN 0.610 nan 8.290 nan 0.000 0.507 53 N N -0.080 118.416 118.700 -0.340 0.000 2.433 53 N HA 0.165 4.904 4.740 -0.001 0.000 0.270 53 N C 0.951 176.458 175.510 -0.006 0.000 1.354 53 N CA -0.226 52.768 53.050 -0.094 0.000 0.889 53 N CB -0.213 38.234 38.487 -0.066 0.000 1.285 53 N HN 0.112 nan 8.380 nan 0.000 0.503 54 K N -0.615 119.857 120.400 0.120 0.000 3.274 54 K HA -0.124 4.196 4.320 -0.001 0.000 0.300 54 K C -1.098 175.533 176.600 0.051 0.000 1.230 54 K CA 0.455 56.831 56.287 0.148 0.000 0.884 54 K CB -1.966 30.576 32.500 0.069 0.000 1.242 54 K HN 0.125 nan 8.250 nan 0.000 0.467 55 V N 0.879 120.839 119.914 0.077 0.000 2.623 55 V HA 0.345 4.465 4.120 -0.001 0.000 0.304 55 V C -0.036 176.069 176.094 0.019 0.000 1.054 55 V CA -0.977 61.287 62.300 -0.060 0.000 0.882 55 V CB 2.560 34.292 31.823 -0.153 0.000 1.002 55 V HN -0.057 nan 8.190 nan 0.000 0.424 56 V N 3.944 123.800 119.914 -0.097 0.000 2.370 56 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 56 V C -0.865 175.145 176.094 -0.139 0.000 1.029 56 V CA -0.494 61.771 62.300 -0.059 0.000 0.870 56 V CB 1.345 32.841 31.823 -0.545 0.000 0.984 56 V HN 0.881 nan 8.190 nan 0.000 0.451 57 W N 3.934 125.314 121.300 0.134 0.000 2.349 57 W HA 0.644 5.304 4.660 -0.001 0.000 0.309 57 W C -0.440 176.337 176.519 0.429 0.000 1.083 57 W CA -0.521 56.982 57.345 0.264 0.000 1.224 57 W CB 1.596 31.126 29.460 0.116 0.000 1.256 57 W HN 0.284 nan 8.180 nan 0.000 0.461 58 V N 5.669 125.960 119.914 0.627 0.000 2.448 58 V HA 0.341 4.460 4.120 -0.001 0.000 0.295 58 V C -0.612 175.613 176.094 0.217 0.000 1.025 58 V CA -1.130 61.414 62.300 0.406 0.000 0.859 58 V CB 1.395 33.411 31.823 0.322 0.000 0.988 58 V HN 0.273 nan 8.190 nan 0.000 0.431 59 L N 6.043 127.151 121.223 -0.191 0.000 2.275 59 L HA 0.521 4.860 4.340 -0.001 0.000 0.288 59 L C 0.069 176.780 176.870 -0.265 0.000 1.046 59 L CA 0.058 54.516 54.840 -0.636 0.000 0.805 59 L CB 0.777 42.111 42.059 -1.209 0.000 1.193 59 L HN 0.575 nan 8.230 nan 0.000 0.426 60 K N 3.727 124.008 120.400 -0.199 0.000 2.098 60 K HA 0.284 4.603 4.320 -0.001 0.000 0.261 60 K C 0.845 177.386 176.600 -0.097 0.000 0.987 60 K CA -0.364 55.875 56.287 -0.080 0.000 0.916 60 K CB 0.910 33.401 32.500 -0.015 0.000 1.039 60 K HN 0.626 nan 8.250 nan 0.000 0.455 61 N N 1.326 120.000 118.700 -0.044 0.000 2.258 61 N HA -0.191 4.548 4.740 -0.001 0.000 0.187 61 N C 0.765 176.251 175.510 -0.039 0.000 1.012 61 N CA 0.824 53.851 53.050 -0.039 0.000 0.870 61 N CB -0.083 38.401 38.487 -0.005 0.000 0.977 61 N HN 0.514 nan 8.380 nan 0.000 0.434 62 N N 0.489 119.173 118.700 -0.026 0.000 2.421 62 N HA 0.025 4.764 4.740 -0.001 0.000 0.201 62 N C 0.896 176.395 175.510 -0.018 0.000 1.198 62 N CA 0.721 53.766 53.050 -0.007 0.000 0.838 62 N CB -0.169 38.325 38.487 0.011 0.000 1.011 62 N HN 0.189 nan 8.380 nan 0.000 0.463 63 G N -0.142 108.616 108.800 -0.070 0.000 2.166 63 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 63 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 63 G C -0.246 174.587 174.900 -0.112 0.000 0.986 63 G CA 0.595 45.635 45.100 -0.100 0.000 0.683 63 G HN 0.700 nan 8.290 nan 0.000 0.527 64 E N -0.674 119.469 120.200 -0.096 0.000 2.231 64 E HA 0.468 4.817 4.350 -0.001 0.000 0.277 64 E C -0.597 175.961 176.600 -0.070 0.000 0.999 64 E CA -1.210 55.178 56.400 -0.019 0.000 0.827 64 E CB 0.647 30.370 29.700 0.038 0.000 1.101 64 E HN 0.284 nan 8.360 nan 0.000 0.393 65 W N 2.989 124.371 121.300 0.137 0.000 2.349 65 W HA 0.266 4.925 4.660 -0.001 0.000 0.309 65 W C -0.009 176.657 176.519 0.246 0.000 1.083 65 W CA -0.488 56.992 57.345 0.225 0.000 1.224 65 W CB 1.492 31.096 29.460 0.240 0.000 1.256 65 W HN 0.442 nan 8.180 nan 0.000 0.461 66 Q N 5.990 126.066 119.800 0.460 0.000 2.330 66 Q HA 0.417 4.756 4.340 -0.001 0.000 0.269 66 Q C -2.422 173.521 176.000 -0.096 0.000 1.022 66 Q CA -2.110 53.772 55.803 0.132 0.000 0.796 66 Q CB 2.704 31.503 28.738 0.102 0.000 1.271 66 Q HN 0.088 nan 8.270 nan 0.000 0.450 67 P HA 0.408 nan 4.420 nan 0.000 0.293 67 P C -1.337 175.343 177.300 -1.034 0.000 1.291 67 P CA -0.481 61.935 63.100 -1.140 0.000 0.867 67 P CB 1.143 31.742 31.700 -1.836 0.000 1.074 68 F N 0.234 119.915 119.950 -0.449 0.000 2.539 68 F HA 0.233 4.759 4.527 -0.001 0.000 0.318 68 F C 0.599 176.278 175.800 -0.202 0.000 1.135 68 F CA -0.609 57.273 58.000 -0.196 0.000 0.915 68 F CB 1.579 40.610 39.000 0.052 0.000 1.176 68 F HN 0.187 nan 8.300 nan 0.000 0.440 69 D N 2.883 123.277 120.400 -0.009 0.000 2.358 69 D HA 0.177 4.817 4.640 -0.001 0.000 0.258 69 D C 0.489 176.765 176.300 -0.041 0.000 1.223 69 D CA 0.358 54.329 54.000 -0.049 0.000 0.886 69 D CB 1.379 42.149 40.800 -0.049 0.000 1.120 69 D HN 0.429 nan 8.370 nan 0.000 0.482 70 V N 1.899 121.736 119.914 -0.128 0.000 3.159 70 V HA 0.258 4.377 4.120 -0.001 0.000 0.333 70 V C 1.840 177.861 176.094 -0.122 0.000 1.424 70 V CA -0.403 61.763 62.300 -0.224 0.000 1.125 70 V CB -0.158 31.219 31.823 -0.744 0.000 1.075 70 V HN 0.352 nan 8.190 nan 0.000 0.482 71 R N 1.205 121.674 120.500 -0.052 0.000 2.154 71 R HA -0.102 4.237 4.340 -0.001 0.000 0.248 71 R C 0.506 176.816 176.300 0.016 0.000 1.155 71 R CA 1.869 57.968 56.100 -0.001 0.000 0.979 71 R CB -0.157 30.142 30.300 -0.000 0.000 0.869 71 R HN 0.597 nan 8.270 nan 0.000 0.452 72 D N 0.658 121.061 120.400 0.005 0.000 3.071 72 D HA 0.119 4.758 4.640 -0.001 0.000 0.259 72 D C -0.285 176.030 176.300 0.025 0.000 1.331 72 D CA 0.163 54.172 54.000 0.014 0.000 0.861 72 D CB 0.349 41.151 40.800 0.003 0.000 1.059 72 D HN 0.103 nan 8.370 nan 0.000 0.486 73 R N 0.642 121.177 120.500 0.059 0.000 2.575 73 R HA 0.171 4.510 4.340 -0.001 0.000 0.293 73 R C 0.898 177.261 176.300 0.105 0.000 0.983 73 R CA -0.760 55.394 56.100 0.090 0.000 0.887 73 R CB 2.396 32.796 30.300 0.168 0.000 1.184 73 R HN -0.197 nan 8.270 nan 0.000 0.445 74 K N 2.815 123.244 120.400 0.049 0.000 2.063 74 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 74 K C 1.708 178.308 176.600 -0.001 0.000 1.048 74 K CA 2.168 58.469 56.287 0.024 0.000 0.928 74 K CB -0.298 32.202 32.500 0.000 0.000 0.713 74 K HN 0.695 nan 8.250 nan 0.000 0.442 75 A N -0.219 122.573 122.820 -0.048 0.000 2.009 75 A HA -0.146 4.174 4.320 -0.001 0.000 0.222 75 A C 1.016 178.335 177.584 -0.442 0.000 1.175 75 A CA 1.489 53.377 52.037 -0.248 0.000 0.651 75 A CB -0.783 18.002 19.000 -0.360 0.000 0.815 75 A HN 0.331 nan 8.150 nan 0.000 0.459 76 F N 0.644 120.508 119.950 -0.142 0.000 2.753 76 F HA 0.380 4.906 4.527 -0.001 0.000 0.314 76 F C 0.460 176.245 175.800 -0.026 0.000 1.215 76 F CA -0.054 57.860 58.000 -0.144 0.000 1.243 76 F CB 0.286 39.178 39.000 -0.182 0.000 1.400 76 F HN -0.113 nan 8.300 nan 0.000 0.548 77 S N 0.546 116.283 115.700 0.061 0.000 2.500 77 S HA 0.414 4.883 4.470 -0.001 0.000 0.301 77 S C 1.210 175.855 174.600 0.074 0.000 1.092 77 S CA -0.711 57.537 58.200 0.079 0.000 1.030 77 S CB 1.693 64.924 63.200 0.052 0.000 1.031 77 S HN 0.388 nan 8.310 nan 0.000 0.483 78 L N 2.093 123.373 121.223 0.095 0.000 2.054 78 L HA -0.294 4.045 4.340 -0.001 0.000 0.220 78 L C 2.716 179.638 176.870 0.087 0.000 1.081 78 L CA 2.034 56.933 54.840 0.098 0.000 0.780 78 L CB -0.889 41.221 42.059 0.085 0.000 0.893 78 L HN 0.821 nan 8.230 nan 0.000 0.438 79 S N -0.733 115.008 115.700 0.069 0.000 2.368 79 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 79 S C 2.091 176.743 174.600 0.087 0.000 1.030 79 S CA 0.704 58.944 58.200 0.066 0.000 0.999 79 S CB -0.343 62.880 63.200 0.039 0.000 0.844 79 S HN 0.326 nan 8.310 nan 0.000 0.459 80 R N 1.070 121.606 120.500 0.061 0.000 2.090 80 R HA 0.299 4.638 4.340 -0.001 0.000 0.228 80 R C 1.310 177.649 176.300 0.065 0.000 1.110 80 R CA 0.272 56.403 56.100 0.052 0.000 0.973 80 R CB -1.068 29.207 30.300 -0.042 0.000 0.869 80 R HN 0.444 nan 8.270 nan 0.000 0.440 84 F N 2.456 122.335 119.950 -0.119 0.000 2.102 84 F HA 0.125 4.652 4.527 -0.001 0.000 0.298 84 F C 2.361 178.111 175.800 -0.082 0.000 1.105 84 F CA 2.605 60.513 58.000 -0.153 0.000 1.239 84 F CB -0.925 38.057 39.000 -0.031 0.000 0.991 84 F HN 0.258 nan 8.300 nan 0.000 0.474 85 A N 1.266 124.016 122.820 -0.116 0.000 1.873 85 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 85 A C 2.365 179.818 177.584 -0.219 0.000 1.193 85 A CA 2.185 54.098 52.037 -0.206 0.000 0.629 85 A CB -0.929 18.093 19.000 0.036 0.000 0.826 85 A HN 0.518 nan 8.150 nan 0.000 0.447 86 R N -1.144 119.293 120.500 -0.105 0.000 2.105 86 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 86 R C 2.247 178.470 176.300 -0.128 0.000 1.135 86 R CA 1.401 57.460 56.100 -0.068 0.000 0.967 86 R CB -0.930 29.380 30.300 0.017 0.000 0.861 86 R HN 0.613 nan 8.270 nan 0.000 0.442 87 C N 0.072 119.228 119.300 -0.241 0.000 2.413 87 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 87 C C 2.998 177.859 174.990 -0.215 0.000 1.248 87 C CA 0.429 59.296 59.018 -0.251 0.000 1.742 87 C CB -0.814 26.705 27.740 -0.368 0.000 2.017 87 C HN 0.635 nan 8.230 nan 0.000 0.481 88 C N 0.441 119.527 119.300 -0.355 0.000 2.446 88 C HA -0.016 4.443 4.460 -0.001 0.000 0.277 88 C C 3.035 177.995 174.990 -0.049 0.000 1.275 88 C CA 1.055 59.938 59.018 -0.225 0.000 1.727 88 C CB -1.536 25.980 27.740 -0.373 0.000 2.010 88 C HN 0.713 nan 8.230 nan 0.000 0.486 89 A N 1.592 124.362 122.820 -0.083 0.000 1.842 89 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 89 A C 2.368 179.948 177.584 -0.008 0.000 1.206 89 A CA 3.028 55.044 52.037 -0.036 0.000 0.630 89 A CB -1.405 17.576 19.000 -0.032 0.000 0.839 89 A HN 0.695 nan 8.150 nan 0.000 0.447 90 S N -1.079 114.622 115.700 0.001 0.000 2.387 90 S HA -0.258 4.212 4.470 -0.001 0.000 0.230 90 S C 1.843 176.472 174.600 0.048 0.000 1.035 90 S CA 1.921 60.130 58.200 0.017 0.000 1.014 90 S CB -0.820 62.393 63.200 0.022 0.000 0.836 90 S HN 0.657 nan 8.310 nan 0.000 0.466 91 F N 2.614 122.512 119.950 -0.088 0.000 2.120 91 F HA 0.043 4.569 4.527 -0.001 0.000 0.300 91 F C 1.927 177.685 175.800 -0.069 0.000 1.095 91 F CA 1.485 59.435 58.000 -0.083 0.000 1.249 91 F CB -0.271 38.666 39.000 -0.105 0.000 0.995 91 F HN 0.116 nan 8.300 nan 0.000 0.480 92 K N 1.013 121.282 120.400 -0.219 0.000 2.446 92 K HA 0.073 4.392 4.320 -0.001 0.000 0.203 92 K C -0.235 176.266 176.600 -0.165 0.000 1.027 92 K CA 0.000 56.108 56.287 -0.299 0.000 1.166 92 K CB -0.226 32.168 32.500 -0.177 0.000 0.869 92 K HN 0.323 nan 8.250 nan 0.000 0.504 93 K N 1.434 121.763 120.400 -0.119 0.000 3.939 93 K HA -0.217 4.102 4.320 -0.001 0.000 0.281 93 K C -0.679 175.892 176.600 -0.047 0.000 0.981 93 K CA 0.935 57.180 56.287 -0.071 0.000 0.833 93 K CB -0.904 31.549 32.500 -0.078 0.000 1.501 93 K HN 0.231 nan 8.250 nan 0.000 0.445 94 K N -0.463 119.917 120.400 -0.032 0.000 2.466 94 K HA 0.528 4.848 4.320 -0.001 0.000 0.277 94 K C -0.685 175.911 176.600 -0.007 0.000 1.039 94 K CA -0.978 55.298 56.287 -0.018 0.000 0.904 94 K CB 2.168 34.656 32.500 -0.020 0.000 1.506 94 K HN 0.082 nan 8.250 nan 0.000 0.441 95 T N 0.456 115.012 114.554 0.002 0.000 2.893 95 T HA 0.638 4.988 4.350 -0.001 0.000 0.293 95 T C -1.618 173.094 174.700 0.019 0.000 1.027 95 T CA -0.698 61.410 62.100 0.013 0.000 0.988 95 T CB 0.881 69.762 68.868 0.022 0.000 1.043 95 T HN 0.525 nan 8.240 nan 0.000 0.461 96 I N 4.361 124.945 120.570 0.023 0.000 2.466 96 I HA 0.635 4.805 4.170 -0.001 0.000 0.289 96 I C -1.478 174.669 176.117 0.050 0.000 1.026 96 I CA -0.392 60.925 61.300 0.029 0.000 1.078 96 I CB 1.490 39.498 38.000 0.013 0.000 1.249 96 I HN 0.924 nan 8.210 nan 0.000 0.429 97 D N 3.138 123.573 120.400 0.059 0.000 2.825 97 D HA 0.249 4.889 4.640 -0.001 0.000 0.327 97 D C -1.001 175.311 176.300 0.020 0.000 1.277 97 D CA -0.666 53.383 54.000 0.082 0.000 0.950 97 D CB 0.707 41.608 40.800 0.168 0.000 1.438 97 D HN 0.453 nan 8.370 nan 0.000 0.526 98 N N -1.474 117.185 118.700 -0.068 0.000 2.276 98 N HA 0.225 4.964 4.740 -0.001 0.000 0.212 98 N C -0.443 174.721 175.510 -0.577 0.000 1.127 98 N CA -0.021 52.835 53.050 -0.323 0.000 0.834 98 N CB 0.397 38.621 38.487 -0.437 0.000 1.014 98 N HN 0.252 nan 8.380 nan 0.000 0.491 99 Y N 0.122 120.433 120.300 0.019 0.000 3.034 99 Y HA 0.266 4.815 4.550 -0.001 0.000 0.139 99 Y C 1.464 177.372 175.900 0.013 0.000 0.876 99 Y CA -0.508 57.601 58.100 0.015 0.000 1.866 99 Y CB 0.094 38.562 38.460 0.014 0.000 1.273 99 Y HN -0.143 nan 8.280 nan 0.000 0.317 100 E N 0.917 121.242 120.200 0.208 0.000 2.502 100 E HA 0.083 4.433 4.350 -0.001 0.000 0.194 100 E C -0.601 176.042 176.600 0.073 0.000 1.062 100 E CA 0.464 56.929 56.400 0.108 0.000 0.867 100 E CB -0.230 29.520 29.700 0.083 0.000 0.888 100 E HN 0.477 nan 8.360 nan 0.000 0.510 101 N N 0.689 119.433 118.700 0.073 0.000 2.651 101 N HA 0.083 4.823 4.740 -0.001 0.000 0.277 101 N C -2.256 173.275 175.510 0.036 0.000 1.787 101 N CA -0.677 52.402 53.050 0.047 0.000 0.818 101 N CB 1.522 40.037 38.487 0.046 0.000 1.316 101 N HN 0.027 nan 8.380 nan 0.000 0.503 102 P HA 0.080 nan 4.420 nan 0.000 0.227 102 P C 0.448 177.760 177.300 0.020 0.000 1.161 102 P CA 0.531 63.638 63.100 0.012 0.000 0.788 102 P CB 0.992 32.688 31.700 -0.007 0.000 0.822 103 I N 0.700 121.282 120.570 0.021 0.000 2.392 103 I HA 0.340 4.509 4.170 -0.001 0.000 0.295 103 I C -0.015 176.115 176.117 0.022 0.000 0.985 103 I CA -1.044 60.270 61.300 0.023 0.000 1.221 103 I CB 1.586 39.598 38.000 0.019 0.000 1.366 103 I HN -0.169 nan 8.210 nan 0.000 0.467 104 L N 5.065 126.302 121.223 0.023 0.000 2.409 104 L HA 0.599 4.938 4.340 -0.001 0.000 0.262 104 L C -1.016 175.863 176.870 0.016 0.000 0.992 104 L CA 0.067 54.916 54.840 0.015 0.000 0.817 104 L CB 2.405 44.467 42.059 0.005 0.000 1.350 104 L HN 0.521 nan 8.230 nan 0.000 0.411 105 S N 2.458 118.164 115.700 0.010 0.000 2.756 105 S HA 0.810 5.279 4.470 -0.001 0.000 0.303 105 S C -0.719 173.883 174.600 0.003 0.000 1.135 105 S CA -0.502 57.706 58.200 0.013 0.000 1.066 105 S CB 1.396 64.606 63.200 0.017 0.000 1.008 105 S HN 0.793 nan 8.310 nan 0.000 0.482 106 S N 2.805 118.509 115.700 0.006 0.000 2.973 106 S HA 0.733 5.202 4.470 -0.001 0.000 0.317 106 S C -1.610 173.014 174.600 0.040 0.000 1.196 106 S CA -0.653 57.554 58.200 0.013 0.000 0.894 106 S CB 0.950 64.155 63.200 0.008 0.000 1.292 106 S HN 0.656 nan 8.310 nan 0.000 0.614 107 N N -0.431 118.336 118.700 0.111 0.000 2.647 107 N HA 0.613 5.353 4.740 -0.001 0.000 0.266 107 N C -1.310 174.284 175.510 0.139 0.000 1.373 107 N CA -0.710 52.417 53.050 0.127 0.000 0.807 107 N CB 0.857 39.432 38.487 0.147 0.000 1.513 107 N HN 0.474 nan 8.380 nan 0.000 0.505 108 L N 0.175 121.428 121.223 0.050 0.000 2.569 108 L HA 0.544 4.883 4.340 -0.001 0.000 0.247 108 L C 1.541 178.309 176.870 -0.170 0.000 1.135 108 L CA -0.683 54.119 54.840 -0.063 0.000 0.812 108 L CB 0.303 42.352 42.059 -0.016 0.000 1.431 108 L HN 0.733 nan 8.230 nan 0.000 0.499 109 A N -0.151 122.499 122.820 -0.284 0.000 1.940 109 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 109 A C 1.717 179.245 177.584 -0.094 0.000 1.176 109 A CA 1.820 53.670 52.037 -0.311 0.000 0.631 109 A CB -0.801 18.055 19.000 -0.240 0.000 0.814 109 A HN 0.877 nan 8.150 nan 0.000 0.446 110 N N -1.625 117.044 118.700 -0.051 0.000 2.467 110 N HA 0.168 4.908 4.740 -0.001 0.000 0.184 110 N C 1.011 176.518 175.510 -0.006 0.000 1.106 110 N CA 0.523 53.562 53.050 -0.018 0.000 0.892 110 N CB 0.191 38.672 38.487 -0.011 0.000 0.969 110 N HN 0.622 nan 8.380 nan 0.000 0.454 111 G N 1.208 110.018 108.800 0.016 0.000 2.184 111 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.206 111 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.206 111 G C -0.361 174.546 174.900 0.012 0.000 0.995 111 G CA -0.430 44.679 45.100 0.014 0.000 0.651 111 G HN 0.305 nan 8.290 nan 0.000 0.511 112 E N 1.087 121.296 120.200 0.015 0.000 2.376 112 E HA 0.543 4.892 4.350 -0.001 0.000 0.266 112 E C 0.971 177.584 176.600 0.022 0.000 1.009 112 E CA 0.496 56.907 56.400 0.017 0.000 0.902 112 E CB 0.203 29.913 29.700 0.016 0.000 0.972 112 E HN 0.808 nan 8.360 nan 0.000 0.439 113 R N 1.834 122.348 120.500 0.022 0.000 2.538 113 R HA 0.306 4.646 4.340 -0.001 0.000 0.282 113 R C -0.233 176.083 176.300 0.026 0.000 1.009 113 R CA -0.087 56.028 56.100 0.025 0.000 1.063 113 R CB -0.177 30.141 30.300 0.029 0.000 0.945 113 R HN 0.375 nan 8.270 nan 0.000 0.414 114 V N 2.711 122.641 119.914 0.026 0.000 2.577 114 V HA 0.395 4.514 4.120 -0.001 0.000 0.303 114 V C -0.694 175.421 176.094 0.034 0.000 1.042 114 V CA -0.868 61.449 62.300 0.028 0.000 0.872 114 V CB 1.859 33.697 31.823 0.024 0.000 0.998 114 V HN 0.925 nan 8.190 nan 0.000 0.423 115 Q N 4.249 124.079 119.800 0.051 0.000 2.381 115 Q HA 0.642 4.981 4.340 -0.001 0.000 0.263 115 Q C -1.274 174.773 176.000 0.077 0.000 1.030 115 Q CA 0.021 55.857 55.803 0.055 0.000 0.772 115 Q CB 1.303 30.074 28.738 0.055 0.000 1.232 115 Q HN 0.752 nan 8.270 nan 0.000 0.476 116 I N 3.631 124.243 120.570 0.071 0.000 2.441 116 I HA 0.548 4.717 4.170 -0.001 0.000 0.295 116 I C -0.732 175.431 176.117 0.077 0.000 0.994 116 I CA -1.220 60.140 61.300 0.099 0.000 1.144 116 I CB 1.941 40.000 38.000 0.099 0.000 1.314 116 I HN 0.264 nan 8.210 nan 0.000 0.445 117 V N 6.939 126.906 119.914 0.088 0.000 2.588 117 V HA 0.515 4.634 4.120 -0.001 0.000 0.304 117 V C -0.072 176.062 176.094 0.065 0.000 1.042 117 V CA -0.498 61.838 62.300 0.060 0.000 0.877 117 V CB 2.066 33.915 31.823 0.044 0.000 0.996 117 V HN 0.514 nan 8.190 nan 0.000 0.425 118 L N 1.693 122.942 121.223 0.043 0.000 2.271 118 L HA 0.622 4.961 4.340 -0.001 0.000 0.265 118 L C 0.496 177.368 176.870 0.004 0.000 1.013 118 L CA -0.675 54.186 54.840 0.035 0.000 0.820 118 L CB 2.022 44.099 42.059 0.030 0.000 1.352 118 L HN 0.610 nan 8.230 nan 0.000 0.443 119 S N 0.811 116.505 115.700 -0.011 0.000 2.585 119 S HA 0.214 4.684 4.470 -0.001 0.000 0.273 119 S C -1.534 173.018 174.600 -0.080 0.000 1.339 119 S CA -1.176 57.003 58.200 -0.036 0.000 1.028 119 S CB 0.897 64.075 63.200 -0.036 0.000 0.906 119 S HN 0.461 nan 8.310 nan 0.000 0.528 120 P HA 0.006 nan 4.420 nan 0.000 0.229 120 P C 1.295 178.575 177.300 -0.033 0.000 1.160 120 P CA 0.533 63.597 63.100 -0.060 0.000 0.777 120 P CB -0.020 31.640 31.700 -0.067 0.000 0.814 121 V N 0.700 120.599 119.914 -0.025 0.000 2.568 121 V HA -0.124 3.995 4.120 -0.001 0.000 0.253 121 V C 1.714 177.801 176.094 -0.011 0.000 1.072 121 V CA 2.083 64.375 62.300 -0.013 0.000 1.084 121 V CB -1.809 30.011 31.823 -0.005 0.000 0.676 121 V HN 0.361 nan 8.190 nan 0.000 0.469 122 T N -3.594 110.954 114.554 -0.009 0.000 2.902 122 T HA 0.401 4.751 4.350 -0.001 0.000 0.280 122 T C 1.069 175.761 174.700 -0.013 0.000 0.992 122 T CA 0.089 62.185 62.100 -0.008 0.000 1.015 122 T CB 1.942 70.812 68.868 0.004 0.000 1.044 122 T HN -0.147 nan 8.240 nan 0.000 0.520 123 V N 1.431 121.335 119.914 -0.016 0.000 2.278 123 V HA -0.126 3.993 4.120 -0.001 0.000 0.251 123 V C 0.925 177.012 176.094 -0.012 0.000 1.062 123 V CA 2.769 65.059 62.300 -0.017 0.000 1.038 123 V CB -1.196 30.614 31.823 -0.022 0.000 0.646 123 V HN 1.151 nan 8.190 nan 0.000 0.447 124 N N -1.664 117.032 118.700 -0.007 0.000 3.278 124 N HA 0.245 4.984 4.740 -0.001 0.000 0.307 124 N C -0.054 175.457 175.510 0.002 0.000 1.551 124 N CA 0.005 53.054 53.050 -0.003 0.000 0.794 124 N CB 0.301 38.788 38.487 0.001 0.000 1.770 124 N HN 0.053 nan 8.380 nan 0.000 0.612 125 D N -1.633 118.771 120.400 0.006 0.000 2.355 125 D HA -0.016 4.623 4.640 -0.001 0.000 0.218 125 D C -0.003 176.316 176.300 0.033 0.000 1.004 125 D CA 0.728 54.735 54.000 0.011 0.000 0.880 125 D CB -0.186 40.617 40.800 0.006 0.000 0.911 125 D HN 0.742 nan 8.370 nan 0.000 0.528 126 E N -0.444 119.779 120.200 0.038 0.000 2.465 126 E HA 0.135 4.485 4.350 -0.001 0.000 0.195 126 E C -0.349 176.294 176.600 0.073 0.000 1.028 126 E CA -0.024 56.412 56.400 0.059 0.000 0.899 126 E CB 0.591 30.323 29.700 0.052 0.000 1.032 126 E HN 0.057 nan 8.360 nan 0.000 0.468 127 T N 1.404 115.993 114.554 0.058 0.000 2.779 127 T HA 0.515 4.865 4.350 -0.001 0.000 0.280 127 T C -0.203 174.550 174.700 0.087 0.000 0.987 127 T CA -0.370 61.764 62.100 0.055 0.000 0.966 127 T CB 1.209 70.086 68.868 0.016 0.000 0.933 127 T HN 0.023 nan 8.240 nan 0.000 0.442 128 I N 2.424 123.078 120.570 0.141 0.000 2.517 128 I HA 0.238 4.408 4.170 -0.001 0.000 0.280 128 I C 0.109 176.369 176.117 0.239 0.000 1.061 128 I CA -0.596 60.822 61.300 0.197 0.000 1.091 128 I CB 1.720 39.880 38.000 0.265 0.000 1.205 128 I HN 0.513 nan 8.210 nan 0.000 0.459 129 S N 6.987 122.781 115.700 0.157 0.000 2.528 129 S HA 0.646 5.115 4.470 -0.001 0.000 0.277 129 S C -0.473 174.261 174.600 0.223 0.000 1.297 129 S CA -0.022 58.267 58.200 0.148 0.000 1.052 129 S CB 0.271 63.512 63.200 0.068 0.000 0.917 129 S HN 0.430 nan 8.310 nan 0.000 0.492 130 I N 3.457 124.200 120.570 0.289 0.000 2.569 130 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 130 I C -0.758 175.488 176.117 0.215 0.000 1.088 130 I CA -0.444 61.025 61.300 0.282 0.000 1.047 130 I CB 2.508 40.751 38.000 0.404 0.000 1.237 130 I HN 0.465 nan 8.210 nan 0.000 0.421 131 S N 6.682 122.463 115.700 0.134 0.000 2.789 131 S HA 0.582 5.051 4.470 -0.001 0.000 0.286 131 S C -0.508 174.131 174.600 0.065 0.000 1.153 131 S CA -0.432 57.838 58.200 0.118 0.000 1.084 131 S CB 0.993 64.261 63.200 0.114 0.000 1.036 131 S HN 0.341 nan 8.310 nan 0.000 0.484 132 I N 2.802 123.394 120.570 0.036 0.000 2.359 132 I HA 0.468 4.638 4.170 -0.001 0.000 0.294 132 I C 0.197 176.338 176.117 0.040 0.000 0.987 132 I CA -0.767 60.532 61.300 -0.002 0.000 1.225 132 I CB 1.221 39.164 38.000 -0.095 0.000 1.366 132 I HN 0.318 nan 8.210 nan 0.000 0.466 133 R N 7.231 127.754 120.500 0.038 0.000 2.229 133 R HA 0.401 4.740 4.340 -0.001 0.000 0.332 133 R C -0.941 175.382 176.300 0.038 0.000 0.989 133 R CA -0.446 55.682 56.100 0.046 0.000 0.842 133 R CB 0.353 30.683 30.300 0.050 0.000 1.119 133 R HN 0.424 nan 8.270 nan 0.000 0.456 134 I N 8.127 128.721 120.570 0.039 0.000 2.363 134 I HA 0.197 4.366 4.170 -0.001 0.000 0.292 134 I C -1.511 174.630 176.117 0.041 0.000 1.075 134 I CA -2.384 58.940 61.300 0.039 0.000 1.333 134 I CB 1.214 39.239 38.000 0.041 0.000 1.415 134 I HN 0.571 nan 8.210 nan 0.000 0.502 135 P HA 0.008 nan 4.420 nan 0.000 0.271 135 P C 0.492 177.828 177.300 0.059 0.000 1.535 135 P CA 0.007 63.136 63.100 0.048 0.000 0.820 135 P CB -0.295 31.431 31.700 0.042 0.000 1.606 136 S N 1.734 117.472 115.700 0.063 0.000 3.995 136 S HA -0.192 4.277 4.470 -0.001 0.000 0.195 136 S C 0.624 175.284 174.600 0.100 0.000 0.580 136 S CA 0.470 58.723 58.200 0.087 0.000 1.355 136 S CB -1.280 61.984 63.200 0.106 0.000 1.717 136 S HN 0.468 nan 8.310 nan 0.000 0.343 137 K N 1.927 122.367 120.400 0.067 0.000 2.294 137 K HA 0.477 4.796 4.320 -0.001 0.000 0.288 137 K C -0.413 176.195 176.600 0.012 0.000 1.072 137 K CA -0.171 56.139 56.287 0.039 0.000 0.960 137 K CB -0.409 32.103 32.500 0.019 0.000 1.043 137 K HN 0.508 nan 8.250 nan 0.000 0.455 138 T N 1.306 115.864 114.554 0.007 0.000 3.094 138 T HA 0.091 4.440 4.350 -0.001 0.000 0.373 138 T C -1.104 173.546 174.700 -0.085 0.000 1.806 138 T CA -0.883 61.129 62.100 -0.146 0.000 1.107 138 T CB 1.578 70.218 68.868 -0.381 0.000 1.632 138 T HN 0.462 nan 8.240 nan 0.000 0.488 139 T N 2.780 117.220 114.554 -0.190 0.000 3.241 139 T HA 0.410 4.760 4.350 -0.001 0.000 0.387 139 T C -0.632 174.066 174.700 -0.003 0.000 1.451 139 T CA -0.586 61.501 62.100 -0.022 0.000 1.363 139 T CB -0.482 68.347 68.868 -0.066 0.000 1.074 139 T HN 0.420 nan 8.240 nan 0.000 0.598 140 Y N 3.039 123.410 120.300 0.118 0.000 2.497 140 Y HA 0.304 4.853 4.550 -0.001 0.000 0.334 140 Y C -1.667 174.385 175.900 0.254 0.000 1.199 140 Y CA -2.557 55.640 58.100 0.162 0.000 1.425 140 Y CB -0.208 38.451 38.460 0.332 0.000 1.291 140 Y HN 0.308 nan 8.280 nan 0.000 0.562 141 P HA -0.051 nan 4.420 nan 0.000 0.272 141 P C 0.575 178.134 177.300 0.431 0.000 1.223 141 P CA 0.041 63.321 63.100 0.299 0.000 0.784 141 P CB 0.893 32.724 31.700 0.218 0.000 0.923 142 H N 2.232 121.427 119.070 0.207 0.000 2.387 142 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 142 H C 1.661 177.232 175.328 0.405 0.000 1.099 142 H CA 2.546 58.732 56.048 0.230 0.000 1.315 142 H CB -0.181 29.738 29.762 0.261 0.000 1.380 142 H HN 0.465 nan 8.280 nan 0.000 0.513 143 S N 0.447 116.345 115.700 0.330 0.000 2.387 143 S HA -0.223 4.246 4.470 -0.001 0.000 0.230 143 S C 2.118 176.877 174.600 0.265 0.000 1.035 143 S CA 1.343 59.695 58.200 0.254 0.000 1.014 143 S CB -1.258 62.089 63.200 0.246 0.000 0.836 143 S HN 0.431 nan 8.310 nan 0.000 0.466 144 F N 1.887 121.959 119.950 0.203 0.000 2.202 144 F HA 0.027 4.553 4.527 -0.001 0.000 0.301 144 F C 1.666 177.539 175.800 0.121 0.000 1.082 144 F CA 0.379 58.483 58.000 0.174 0.000 1.313 144 F CB -0.651 38.487 39.000 0.230 0.000 1.024 144 F HN 0.140 nan 8.300 nan 0.000 0.495 145 F N 0.863 120.763 119.950 -0.084 0.000 2.146 145 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 145 F C 2.402 178.188 175.800 -0.023 0.000 1.096 145 F CA 1.743 59.651 58.000 -0.154 0.000 1.275 145 F CB -0.882 38.011 39.000 -0.179 0.000 1.008 145 F HN 0.025 nan 8.300 nan 0.000 0.480 146 E N -0.086 120.216 120.200 0.170 0.000 2.047 146 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 146 E C 2.044 178.683 176.600 0.066 0.000 0.987 146 E CA 1.295 57.798 56.400 0.172 0.000 0.799 146 E CB -0.280 29.473 29.700 0.089 0.000 0.752 146 E HN 0.464 nan 8.360 nan 0.000 0.449 147 E N 0.616 120.823 120.200 0.011 0.000 2.160 147 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 147 E C 1.733 178.263 176.600 -0.116 0.000 0.991 147 E CA 0.795 57.180 56.400 -0.025 0.000 0.810 147 E CB 0.089 29.802 29.700 0.021 0.000 0.742 147 E HN 0.201 nan 8.360 nan 0.000 0.466 148 Q N -0.711 118.942 119.800 -0.245 0.000 2.320 148 Q HA 0.090 4.430 4.340 -0.001 0.000 0.201 148 Q C 0.748 176.673 176.000 -0.125 0.000 0.910 148 Q CA 0.600 56.236 55.803 -0.278 0.000 0.946 148 Q CB 1.278 29.681 28.738 -0.558 0.000 1.062 148 Q HN 0.364 nan 8.270 nan 0.000 0.503 149 G N 1.746 110.535 108.800 -0.019 0.000 2.256 149 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.272 149 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.272 149 G C 0.243 175.177 174.900 0.057 0.000 1.076 149 G CA 0.354 45.477 45.100 0.038 0.000 0.882 149 G HN 0.470 nan 8.290 nan 0.000 0.497 150 F N -0.168 119.764 119.950 -0.030 0.000 2.333 150 F HA 0.112 4.639 4.527 -0.001 0.000 0.300 150 F C 1.883 177.543 175.800 -0.233 0.000 1.083 150 F CA 1.630 59.540 58.000 -0.151 0.000 1.395 150 F CB 0.101 39.034 39.000 -0.112 0.000 1.056 150 F HN 0.310 nan 8.300 nan 0.000 0.529 151 Y N -1.159 119.136 120.300 -0.007 0.000 2.467 151 Y HA 0.191 4.740 4.550 -0.001 0.000 0.250 151 Y C 1.683 177.529 175.900 -0.090 0.000 1.155 151 Y CA -0.275 57.770 58.100 -0.092 0.000 1.249 151 Y CB -0.875 37.588 38.460 0.005 0.000 1.146 151 Y HN -0.074 nan 8.280 nan 0.000 0.524 152 N N 0.608 119.340 118.700 0.054 0.000 2.334 152 N HA -0.132 4.607 4.740 -0.001 0.000 0.187 152 N C 1.416 176.918 175.510 -0.013 0.000 1.016 152 N CA 1.244 54.303 53.050 0.016 0.000 0.879 152 N CB -0.219 38.265 38.487 -0.005 0.000 0.965 152 N HN 0.408 nan 8.380 nan 0.000 0.438 153 L N -0.050 121.146 121.223 -0.045 0.000 2.492 153 L HA 0.101 4.440 4.340 -0.001 0.000 0.223 153 L C 0.427 177.290 176.870 -0.012 0.000 1.132 153 L CA 0.061 54.879 54.840 -0.038 0.000 0.850 153 L CB -0.222 41.802 42.059 -0.058 0.000 0.966 153 L HN 0.017 nan 8.230 nan 0.000 0.454 154 L N 0.860 122.084 121.223 0.002 0.000 2.397 154 L HA 0.058 4.397 4.340 -0.001 0.000 0.271 154 L C 1.056 177.936 176.870 0.018 0.000 1.148 154 L CA -0.483 54.372 54.840 0.025 0.000 0.825 154 L CB 0.706 42.791 42.059 0.044 0.000 1.117 154 L HN 0.107 nan 8.230 nan 0.000 0.456 155 D N 0.109 120.523 120.400 0.024 0.000 2.289 155 D HA -0.128 4.511 4.640 -0.001 0.000 0.207 155 D C 0.654 176.960 176.300 0.009 0.000 0.966 155 D CA 0.504 54.514 54.000 0.016 0.000 0.868 155 D CB -0.272 40.541 40.800 0.023 0.000 0.943 155 D HN 0.672 nan 8.370 nan 0.000 0.514 156 N N 0.035 118.741 118.700 0.011 0.000 2.839 156 N HA 0.119 4.859 4.740 -0.001 0.000 0.314 156 N C 0.944 176.417 175.510 -0.061 0.000 1.449 156 N CA -0.564 52.479 53.050 -0.011 0.000 1.050 156 N CB 0.907 39.405 38.487 0.018 0.000 1.364 156 N HN -0.052 nan 8.380 nan 0.000 0.512 157 K N 1.853 122.223 120.400 -0.050 0.000 1.977 157 K HA -0.220 4.099 4.320 -0.001 0.000 0.218 157 K C 1.388 177.893 176.600 -0.159 0.000 1.051 157 K CA 1.783 58.024 56.287 -0.077 0.000 0.953 157 K CB 0.019 32.500 32.500 -0.033 0.000 0.727 157 K HN 0.318 nan 8.250 nan 0.000 0.445 158 E N 0.389 120.519 120.200 -0.117 0.000 2.097 158 E HA -0.305 4.045 4.350 -0.001 0.000 0.196 158 E C 2.294 178.799 176.600 -0.157 0.000 1.000 158 E CA 1.598 57.920 56.400 -0.130 0.000 0.804 158 E CB -0.137 29.515 29.700 -0.079 0.000 0.740 158 E HN 0.444 nan 8.360 nan 0.000 0.454 159 Q N 0.620 120.343 119.800 -0.128 0.000 2.030 159 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 159 Q C 2.259 178.140 176.000 -0.198 0.000 0.986 159 Q CA 1.740 57.475 55.803 -0.113 0.000 0.843 159 Q CB -0.193 28.510 28.738 -0.058 0.000 0.904 159 Q HN 0.264 nan 8.270 nan 0.000 0.420 160 A N 0.923 123.529 122.820 -0.357 0.000 1.883 160 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 160 A C 2.016 179.176 177.584 -0.707 0.000 1.186 160 A CA 1.685 53.191 52.037 -0.886 0.000 0.624 160 A CB -0.852 17.441 19.000 -1.177 0.000 0.822 160 A HN 0.528 nan 8.150 nan 0.000 0.444 161 I N -0.179 120.033 120.570 -0.596 0.000 2.454 161 I HA -0.199 3.971 4.170 -0.001 0.000 0.254 161 I C 2.368 178.290 176.117 -0.324 0.000 1.156 161 I CA 1.284 62.247 61.300 -0.562 0.000 1.433 161 I CB -0.141 37.533 38.000 -0.543 0.000 1.082 161 I HN 0.229 nan 8.210 nan 0.000 0.432 162 S N 0.370 115.923 115.700 -0.245 0.000 2.421 162 S HA 0.087 4.557 4.470 -0.001 0.000 0.224 162 S C 2.270 176.789 174.600 -0.134 0.000 1.035 162 S CA 0.827 58.919 58.200 -0.180 0.000 0.953 162 S CB -0.018 63.107 63.200 -0.124 0.000 0.810 162 S HN 0.490 nan 8.310 nan 0.000 0.497 163 A N 1.449 124.230 122.820 -0.065 0.000 1.902 163 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 163 A C 2.061 179.706 177.584 0.101 0.000 1.181 163 A CA 1.315 53.392 52.037 0.067 0.000 0.623 163 A CB -0.626 18.519 19.000 0.243 0.000 0.818 163 A HN 0.429 nan 8.150 nan 0.000 0.443 164 I N -0.416 120.244 120.570 0.150 0.000 2.315 164 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 164 I C 2.142 178.127 176.117 -0.220 0.000 1.117 164 I CA 1.619 63.006 61.300 0.144 0.000 1.404 164 I CB -0.269 37.943 38.000 0.353 0.000 1.071 164 I HN 0.253 nan 8.210 nan 0.000 0.419 165 K N 0.226 120.340 120.400 -0.476 0.000 1.984 165 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 165 K C 1.773 178.136 176.600 -0.396 0.000 1.046 165 K CA 2.123 57.888 56.287 -0.871 0.000 0.934 165 K CB -0.332 31.640 32.500 -0.880 0.000 0.717 165 K HN 0.308 nan 8.250 nan 0.000 0.438 166 D N -0.059 120.212 120.400 -0.216 0.000 2.084 166 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 166 D C 1.912 178.187 176.300 -0.041 0.000 0.985 166 D CA 1.384 55.328 54.000 -0.093 0.000 0.826 166 D CB -0.479 40.282 40.800 -0.065 0.000 0.978 166 D HN 0.313 nan 8.370 nan 0.000 0.456 167 G N 1.087 109.873 108.800 -0.024 0.000 2.586 167 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.218 167 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.218 167 G C 1.640 176.553 174.900 0.022 0.000 1.216 167 G CA 0.677 45.785 45.100 0.013 0.000 0.786 167 G HN 0.250 nan 8.290 nan 0.000 0.583 168 I N 1.457 122.039 120.570 0.020 0.000 2.248 168 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 168 I C 3.226 179.388 176.117 0.075 0.000 1.107 168 I CA 1.019 62.351 61.300 0.052 0.000 1.373 168 I CB -0.164 37.877 38.000 0.069 0.000 1.055 168 I HN 0.293 nan 8.210 nan 0.000 0.418 169 A N 0.533 123.391 122.820 0.064 0.000 2.015 169 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 169 A C 1.911 179.531 177.584 0.060 0.000 1.163 169 A CA 1.128 53.215 52.037 0.083 0.000 0.646 169 A CB -0.343 18.698 19.000 0.068 0.000 0.806 169 A HN 0.370 nan 8.150 nan 0.000 0.448 170 I N -1.150 119.444 120.570 0.041 0.000 3.793 170 I HA 0.164 4.333 4.170 -0.001 0.000 0.315 170 I C 1.487 177.628 176.117 0.039 0.000 1.275 170 I CA 0.965 62.285 61.300 0.034 0.000 1.214 170 I CB -1.432 36.580 38.000 0.020 0.000 1.018 170 I HN 0.472 nan 8.210 nan 0.000 0.439 171 G N 1.825 110.655 108.800 0.051 0.000 2.203 171 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.231 171 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.231 171 G C 0.204 175.138 174.900 0.057 0.000 1.058 171 G CA -0.309 44.826 45.100 0.058 0.000 0.781 171 G HN 0.188 nan 8.290 nan 0.000 0.496 172 K N 0.275 120.706 120.400 0.052 0.000 2.126 172 K HA 0.269 4.589 4.320 -0.001 0.000 0.257 172 K C 0.426 177.068 176.600 0.071 0.000 1.007 172 K CA -0.677 55.641 56.287 0.052 0.000 0.928 172 K CB 0.422 32.947 32.500 0.041 0.000 1.013 172 K HN 0.244 nan 8.250 nan 0.000 0.473 173 N N 1.245 119.994 118.700 0.082 0.000 2.408 173 N HA 0.077 4.817 4.740 -0.001 0.000 0.257 173 N C -0.698 174.882 175.510 0.118 0.000 1.064 173 N CA -0.130 52.990 53.050 0.116 0.000 0.952 173 N CB 1.233 39.793 38.487 0.123 0.000 1.093 173 N HN 0.183 nan 8.380 nan 0.000 0.490 174 V N 4.494 124.475 119.914 0.112 0.000 2.581 174 V HA 0.557 4.677 4.120 -0.001 0.000 0.303 174 V C -0.540 175.614 176.094 0.101 0.000 1.041 174 V CA -0.733 61.621 62.300 0.091 0.000 0.907 174 V CB 1.518 33.383 31.823 0.070 0.000 0.994 174 V HN 0.465 nan 8.190 nan 0.000 0.442 175 I N 6.472 127.090 120.570 0.080 0.000 2.436 175 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 175 I C -0.806 175.334 176.117 0.038 0.000 1.010 175 I CA -0.816 60.519 61.300 0.058 0.000 1.098 175 I CB 2.103 40.129 38.000 0.044 0.000 1.266 175 I HN 0.295 nan 8.210 nan 0.000 0.434 176 V N 5.894 125.836 119.914 0.047 0.000 2.398 176 V HA 0.440 4.559 4.120 -0.001 0.000 0.286 176 V C -0.028 176.059 176.094 -0.011 0.000 1.026 176 V CA -0.395 61.941 62.300 0.058 0.000 0.868 176 V CB 1.389 33.305 31.823 0.155 0.000 0.982 176 V HN 0.969 nan 8.190 nan 0.000 0.443 177 C N 2.462 121.728 119.300 -0.057 0.000 3.080 177 C HA 1.111 5.570 4.460 -0.001 0.000 0.307 177 C C 0.252 175.068 174.990 -0.290 0.000 1.311 177 C CA -0.144 58.810 59.018 -0.107 0.000 1.533 177 C CB 1.098 28.828 27.740 -0.017 0.000 1.970 177 C HN 1.420 nan 8.230 nan 0.000 0.467 178 G N -0.237 108.368 108.800 -0.324 0.000 2.343 178 G HA2 0.581 4.541 3.960 -0.001 0.000 0.289 178 G HA3 0.581 4.541 3.960 -0.001 0.000 0.289 178 G C -0.519 174.127 174.900 -0.424 0.000 1.295 178 G CA 0.012 44.825 45.100 -0.479 0.000 0.869 178 G HN 1.696 nan 8.290 nan 0.000 0.522 179 G N -0.991 107.574 108.800 -0.392 0.000 2.504 179 G HA2 0.539 4.498 3.960 -0.001 0.000 0.288 179 G HA3 0.539 4.498 3.960 -0.001 0.000 0.288 179 G C 0.364 175.053 174.900 -0.352 0.000 1.182 179 G CA 0.406 45.288 45.100 -0.363 0.000 0.894 179 G HN 1.004 nan 8.290 nan 0.000 0.521 180 T N 0.537 115.010 114.554 -0.135 0.000 2.704 180 T HA 0.347 4.697 4.350 -0.001 0.000 0.271 180 T C 1.406 176.073 174.700 -0.055 0.000 1.000 180 T CA 1.652 63.761 62.100 0.015 0.000 1.216 180 T CB -0.013 68.959 68.868 0.173 0.000 0.961 180 T HN 1.833 nan 8.240 nan 0.000 0.515 181 G N 2.764 111.526 108.800 -0.063 0.000 2.140 181 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.211 181 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.211 181 G C 0.741 175.587 174.900 -0.090 0.000 1.013 181 G CA 0.123 45.189 45.100 -0.057 0.000 0.705 181 G HN 0.963 nan 8.290 nan 0.000 0.508 182 S N -0.509 115.115 115.700 -0.126 0.000 2.605 182 S HA 0.454 4.924 4.470 -0.001 0.000 0.217 182 S C 1.848 176.420 174.600 -0.046 0.000 0.958 182 S CA 0.863 58.986 58.200 -0.128 0.000 0.919 182 S CB 0.562 63.632 63.200 -0.218 0.000 0.780 182 S HN 2.262 nan 8.310 nan 0.000 0.507 183 G N 1.912 110.701 108.800 -0.019 0.000 2.182 183 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 183 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 183 G C 0.644 175.603 174.900 0.098 0.000 1.042 183 G CA 0.476 45.604 45.100 0.047 0.000 0.775 183 G HN 0.511 nan 8.290 nan 0.000 0.501 184 K N -0.718 119.707 120.400 0.040 0.000 1.984 184 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 184 K C 2.671 179.332 176.600 0.102 0.000 1.046 184 K CA 1.822 58.147 56.287 0.062 0.000 0.934 184 K CB -0.399 32.090 32.500 -0.019 0.000 0.717 184 K HN 0.342 nan 8.250 nan 0.000 0.438 185 T N 1.036 115.628 114.554 0.063 0.000 2.635 185 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 185 T C 2.037 176.777 174.700 0.067 0.000 1.040 185 T CA 2.038 64.168 62.100 0.050 0.000 1.156 185 T CB -0.557 68.339 68.868 0.046 0.000 0.863 185 T HN 0.276 nan 8.240 nan 0.000 0.430 186 T N 0.873 115.501 114.554 0.123 0.000 2.624 186 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 186 T C 1.596 176.401 174.700 0.174 0.000 1.041 186 T CA 1.763 63.984 62.100 0.203 0.000 1.159 186 T CB -0.590 68.435 68.868 0.262 0.000 0.863 186 T HN 0.454 nan 8.240 nan 0.000 0.434 187 Y N 2.621 122.918 120.300 -0.005 0.000 2.070 187 Y HA -0.196 4.353 4.550 -0.001 0.000 0.280 187 Y C 2.183 177.919 175.900 -0.273 0.000 1.148 187 Y CA 1.551 59.441 58.100 -0.350 0.000 1.125 187 Y CB -0.748 37.556 38.460 -0.261 0.000 0.975 187 Y HN 0.393 nan 8.280 nan 0.000 0.492 188 I N -1.239 119.228 120.570 -0.172 0.000 2.208 188 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 188 I C 2.059 178.033 176.117 -0.239 0.000 1.097 188 I CA 1.987 63.147 61.300 -0.233 0.000 1.363 188 I CB -0.726 37.219 38.000 -0.091 0.000 1.051 188 I HN 0.108 nan 8.210 nan 0.000 0.413 189 K N 1.851 122.147 120.400 -0.174 0.000 2.063 189 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 189 K C 2.443 178.937 176.600 -0.177 0.000 1.048 189 K CA 2.136 58.318 56.287 -0.176 0.000 0.928 189 K CB -0.325 32.118 32.500 -0.095 0.000 0.713 189 K HN 0.652 nan 8.250 nan 0.000 0.442 190 S N 1.474 117.051 115.700 -0.205 0.000 2.371 190 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 190 S C 1.410 175.891 174.600 -0.198 0.000 1.029 190 S CA 0.305 58.398 58.200 -0.178 0.000 0.978 190 S CB -0.891 62.141 63.200 -0.281 0.000 0.833 190 S HN 0.373 nan 8.310 nan 0.000 0.466 194 F N 1.234 121.186 119.950 0.004 0.000 2.765 194 F HA 0.351 4.877 4.527 -0.001 0.000 0.302 194 F C 0.829 176.651 175.800 0.037 0.000 1.111 194 F CA 0.058 58.047 58.000 -0.019 0.000 1.359 194 F CB 0.467 39.424 39.000 -0.071 0.000 1.097 194 F HN -0.146 nan 8.300 nan 0.000 0.577 195 I N 2.583 123.284 120.570 0.219 0.000 2.352 195 I HA 0.192 4.362 4.170 -0.001 0.000 0.290 195 I C -2.170 174.109 176.117 0.271 0.000 1.036 195 I CA -2.134 59.315 61.300 0.247 0.000 1.336 195 I CB 0.478 38.633 38.000 0.259 0.000 1.407 195 I HN -0.286 nan 8.210 nan 0.000 0.497 196 P HA -0.109 nan 4.420 nan 0.000 0.259 196 P C 0.312 177.666 177.300 0.090 0.000 1.163 196 P CA 0.181 63.338 63.100 0.095 0.000 0.760 196 P CB 0.350 32.102 31.700 0.085 0.000 0.762 197 K N 2.591 122.949 120.400 -0.069 0.000 2.442 197 K HA -0.200 4.119 4.320 -0.001 0.000 0.199 197 K C 0.617 177.231 176.600 0.024 0.000 1.044 197 K CA 1.597 57.769 56.287 -0.193 0.000 0.941 197 K CB -0.248 32.135 32.500 -0.195 0.000 0.759 197 K HN 0.306 nan 8.250 nan 0.000 0.472 198 E N 1.324 121.565 120.200 0.068 0.000 2.435 198 E HA 0.035 4.384 4.350 -0.001 0.000 0.195 198 E C -0.300 176.376 176.600 0.127 0.000 1.029 198 E CA 0.240 56.689 56.400 0.083 0.000 0.865 198 E CB 0.217 29.949 29.700 0.053 0.000 0.833 198 E HN 0.337 nan 8.360 nan 0.000 0.510 199 E N 1.467 121.781 120.200 0.190 0.000 2.360 199 E HA 0.076 4.425 4.350 -0.001 0.000 0.269 199 E C -0.022 176.698 176.600 0.199 0.000 1.022 199 E CA -0.144 56.365 56.400 0.183 0.000 0.887 199 E CB 0.989 30.802 29.700 0.188 0.000 0.990 199 E HN 0.052 nan 8.360 nan 0.000 0.426 200 R N 3.378 123.958 120.500 0.134 0.000 2.308 200 R HA 0.360 4.699 4.340 -0.001 0.000 0.305 200 R C -0.563 175.803 176.300 0.110 0.000 1.053 200 R CA -0.229 55.943 56.100 0.119 0.000 0.957 200 R CB 0.419 30.765 30.300 0.076 0.000 1.022 200 R HN 0.455 nan 8.270 nan 0.000 0.461 201 I N 5.823 126.470 120.570 0.128 0.000 2.509 201 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 201 I C -0.348 175.845 176.117 0.125 0.000 1.020 201 I CA -0.867 60.502 61.300 0.114 0.000 1.088 201 I CB 2.166 40.233 38.000 0.112 0.000 1.267 201 I HN 0.498 nan 8.210 nan 0.000 0.430 202 I N 4.446 125.066 120.570 0.084 0.000 2.465 202 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 202 I C -0.183 175.968 176.117 0.056 0.000 1.014 202 I CA -0.435 60.898 61.300 0.055 0.000 1.093 202 I CB 2.163 40.173 38.000 0.016 0.000 1.267 202 I HN 0.593 nan 8.210 nan 0.000 0.431 203 S N 6.955 122.691 115.700 0.061 0.000 2.473 203 S HA 0.717 5.186 4.470 -0.001 0.000 0.307 203 S C -0.769 173.778 174.600 -0.088 0.000 1.094 203 S CA -0.704 57.514 58.200 0.030 0.000 1.070 203 S CB 1.557 64.848 63.200 0.152 0.000 1.019 203 S HN 0.487 nan 8.310 nan 0.000 0.480 204 I N 2.868 123.405 120.570 -0.055 0.000 2.354 204 I HA 0.448 4.618 4.170 -0.001 0.000 0.286 204 I C 0.083 176.236 176.117 0.060 0.000 1.007 204 I CA -0.289 60.998 61.300 -0.022 0.000 1.167 204 I CB 1.140 39.166 38.000 0.043 0.000 1.320 204 I HN 0.738 nan 8.210 nan 0.000 0.458 205 E N 3.297 123.473 120.200 -0.040 0.000 2.404 205 E HA 0.238 4.588 4.350 -0.001 0.000 0.264 205 E C -0.346 176.139 176.600 -0.191 0.000 0.946 205 E CA -0.659 55.770 56.400 0.048 0.000 0.806 205 E CB 1.866 31.619 29.700 0.089 0.000 1.334 205 E HN 0.479 nan 8.360 nan 0.000 0.429 206 D N -0.858 119.397 120.400 -0.241 0.000 2.379 206 D HA 0.075 4.715 4.640 -0.001 0.000 0.218 206 D C -0.476 175.709 176.300 -0.191 0.000 1.006 206 D CA 0.825 54.476 54.000 -0.582 0.000 0.893 206 D CB 0.721 41.377 40.800 -0.240 0.000 1.019 206 D HN 0.236 nan 8.370 nan 0.000 0.503 207 T N -0.301 114.266 114.554 0.021 0.000 2.932 207 T HA 0.168 4.517 4.350 -0.001 0.000 0.318 207 T C -1.254 173.534 174.700 0.147 0.000 1.265 207 T CA -0.780 61.314 62.100 -0.010 0.000 1.036 207 T CB 2.202 71.056 68.868 -0.022 0.000 1.209 207 T HN 0.021 nan 8.240 nan 0.000 0.484 208 E N 1.412 121.614 120.200 0.003 0.000 2.417 208 E HA 0.063 4.412 4.350 -0.001 0.000 0.261 208 E C 0.270 176.955 176.600 0.141 0.000 1.000 208 E CA 0.730 57.264 56.400 0.222 0.000 0.919 208 E CB 0.429 30.145 29.700 0.027 0.000 0.955 208 E HN 0.716 nan 8.360 nan 0.000 0.455 209 E N 3.288 123.582 120.200 0.157 0.000 3.027 209 E HA 0.131 4.480 4.350 -0.001 0.000 0.221 209 E C 0.040 176.650 176.600 0.017 0.000 1.070 209 E CA -0.274 56.169 56.400 0.072 0.000 1.705 209 E CB 0.139 29.876 29.700 0.061 0.000 1.998 209 E HN 0.491 nan 8.360 nan 0.000 0.976 210 I N 2.825 123.383 120.570 -0.020 0.000 2.692 210 I HA 0.048 4.217 4.170 -0.001 0.000 0.284 210 I C -0.099 175.874 176.117 -0.241 0.000 1.159 210 I CA -0.097 61.085 61.300 -0.197 0.000 1.423 210 I CB 0.685 38.477 38.000 -0.346 0.000 1.380 210 I HN -0.176 nan 8.210 nan 0.000 0.580 211 V N 6.022 125.716 119.914 -0.366 0.000 2.680 211 V HA 0.317 4.436 4.120 -0.001 0.000 0.309 211 V C -0.593 175.176 176.094 -0.541 0.000 1.052 211 V CA -0.581 61.559 62.300 -0.268 0.000 0.908 211 V CB 1.719 33.464 31.823 -0.131 0.000 1.001 211 V HN 0.363 nan 8.190 nan 0.000 0.431 212 F N 3.388 123.166 119.950 -0.287 0.000 2.359 212 F HA 0.439 4.966 4.527 -0.001 0.000 0.355 212 F C 1.403 177.082 175.800 -0.201 0.000 1.132 212 F CA -0.560 57.245 58.000 -0.325 0.000 1.246 212 F CB 0.446 39.022 39.000 -0.706 0.000 1.569 212 F HN 0.443 nan 8.300 nan 0.000 0.561 213 K N 0.115 120.369 120.400 -0.243 0.000 2.167 213 K HA -0.044 4.275 4.320 -0.001 0.000 0.203 213 K C 0.802 177.271 176.600 -0.218 0.000 1.052 213 K CA 0.952 57.056 56.287 -0.305 0.000 0.956 213 K CB 0.074 32.243 32.500 -0.552 0.000 0.735 213 K HN 0.565 nan 8.250 nan 0.000 0.451 214 H N -0.901 118.208 119.070 0.065 0.000 2.755 214 H HA 0.198 4.754 4.556 -0.001 0.000 0.273 214 H C -0.221 174.979 175.328 -0.214 0.000 1.055 214 H CA -0.021 55.978 56.048 -0.083 0.000 1.191 214 H CB 0.206 29.847 29.762 -0.202 0.000 1.536 214 H HN 0.130 nan 8.280 nan 0.000 0.529 215 H N -0.225 118.946 119.070 0.169 0.000 2.600 215 H HA 0.331 4.886 4.556 -0.001 0.000 0.357 215 H C 0.733 176.247 175.328 0.310 0.000 1.106 215 H CA -0.596 55.589 56.048 0.228 0.000 1.193 215 H CB 2.342 32.265 29.762 0.269 0.000 1.594 215 H HN -0.106 nan 8.280 nan 0.000 0.526 216 K N 0.956 121.560 120.400 0.340 0.000 2.190 216 K HA 0.039 4.358 4.320 -0.001 0.000 0.202 216 K C 0.320 176.996 176.600 0.127 0.000 1.045 216 K CA 0.145 56.574 56.287 0.237 0.000 0.976 216 K CB 0.337 32.900 32.500 0.105 0.000 0.849 216 K HN 0.258 nan 8.250 nan 0.000 0.468 217 N N 1.071 119.854 118.700 0.138 0.000 2.415 217 N HA 0.056 4.795 4.740 -0.001 0.000 0.246 217 N C -1.263 174.294 175.510 0.078 0.000 1.078 217 N CA -0.132 52.925 53.050 0.011 0.000 0.942 217 N CB -0.026 38.487 38.487 0.043 0.000 1.140 217 N HN 0.114 nan 8.380 nan 0.000 0.501 218 Y N -0.657 119.571 120.300 -0.119 0.000 2.852 218 Y HA 0.605 5.154 4.550 -0.001 0.000 0.350 218 Y C -1.541 174.200 175.900 -0.265 0.000 1.272 218 Y CA -1.061 56.910 58.100 -0.216 0.000 1.086 218 Y CB 0.541 38.742 38.460 -0.432 0.000 1.408 218 Y HN 0.168 nan 8.280 nan 0.000 0.447 219 T N 1.425 115.989 114.554 0.016 0.000 3.012 219 T HA 0.391 4.740 4.350 -0.001 0.000 0.330 219 T C -1.667 173.030 174.700 -0.005 0.000 1.321 219 T CA -0.906 61.167 62.100 -0.044 0.000 1.067 219 T CB 2.062 70.888 68.868 -0.071 0.000 1.235 219 T HN 0.645 nan 8.240 nan 0.000 0.479 220 Q N 1.987 121.772 119.800 -0.024 0.000 2.316 220 Q HA 0.722 5.061 4.340 -0.001 0.000 0.264 220 Q C -0.960 174.862 176.000 -0.297 0.000 0.987 220 Q CA -0.738 54.969 55.803 -0.160 0.000 0.852 220 Q CB 2.142 30.832 28.738 -0.080 0.000 1.287 220 Q HN 0.463 nan 8.270 nan 0.000 0.448 221 L N 2.507 123.454 121.223 -0.459 0.000 2.346 221 L HA 0.637 4.977 4.340 -0.001 0.000 0.274 221 L C -1.004 175.491 176.870 -0.626 0.000 1.007 221 L CA -0.752 53.895 54.840 -0.323 0.000 0.818 221 L CB 1.046 43.041 42.059 -0.107 0.000 1.284 221 L HN 0.550 nan 8.230 nan 0.000 0.424 222 F N 1.992 121.973 119.950 0.051 0.000 2.539 222 F HA 0.471 4.998 4.527 -0.001 0.000 0.318 222 F C -0.105 175.696 175.800 0.000 0.000 1.135 222 F CA -0.767 57.210 58.000 -0.039 0.000 0.915 222 F CB 1.639 40.584 39.000 -0.091 0.000 1.176 222 F HN 0.206 nan 8.300 nan 0.000 0.440 223 F N 0.565 120.607 119.950 0.154 0.000 2.399 223 F HA 1.002 5.528 4.527 -0.001 0.000 0.328 223 F C 0.072 175.922 175.800 0.083 0.000 1.084 223 F CA -1.517 56.537 58.000 0.089 0.000 1.053 223 F CB 1.412 40.442 39.000 0.050 0.000 1.209 223 F HN 0.674 nan 8.300 nan 0.000 0.502 224 G N -0.028 108.892 108.800 0.199 0.000 2.378 224 G HA2 0.551 4.511 3.960 -0.001 0.000 0.302 224 G HA3 0.551 4.511 3.960 -0.001 0.000 0.302 224 G C -0.447 174.491 174.900 0.064 0.000 1.669 224 G CA 0.135 45.283 45.100 0.080 0.000 0.920 224 G HN 1.922 nan 8.290 nan 0.000 0.697 225 G N 1.634 110.460 108.800 0.044 0.000 2.531 225 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.274 225 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.274 225 G C 1.051 175.977 174.900 0.043 0.000 1.159 225 G CA 0.974 46.087 45.100 0.021 0.000 0.969 225 G HN 1.446 nan 8.290 nan 0.000 0.554 226 N N 0.597 119.317 118.700 0.032 0.000 2.457 226 N HA 0.138 4.877 4.740 -0.001 0.000 0.180 226 N C 0.838 176.380 175.510 0.053 0.000 1.050 226 N CA 0.677 53.749 53.050 0.036 0.000 0.906 226 N CB 0.091 38.592 38.487 0.023 0.000 0.968 226 N HN 0.443 nan 8.380 nan 0.000 0.445 227 I N 1.957 122.571 120.570 0.073 0.000 2.308 227 I HA 0.056 4.225 4.170 -0.001 0.000 0.293 227 I C 0.955 177.161 176.117 0.148 0.000 1.078 227 I CA -0.193 61.166 61.300 0.099 0.000 1.292 227 I CB -0.617 37.450 38.000 0.110 0.000 1.423 227 I HN 0.076 nan 8.210 nan 0.000 0.493 228 T N 1.675 116.284 114.554 0.092 0.000 2.816 228 T HA 0.103 4.452 4.350 -0.001 0.000 0.282 228 T C 1.322 176.005 174.700 -0.028 0.000 0.993 228 T CA -0.274 61.853 62.100 0.044 0.000 0.994 228 T CB 1.386 70.249 68.868 -0.009 0.000 1.025 228 T HN 0.510 nan 8.240 nan 0.000 0.529 229 S N 0.276 115.761 115.700 -0.358 0.000 2.423 229 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 229 S C 2.267 176.732 174.600 -0.225 0.000 1.014 229 S CA 0.956 58.805 58.200 -0.585 0.000 0.965 229 S CB -1.166 61.303 63.200 -1.218 0.000 0.785 229 S HN 0.906 nan 8.310 nan 0.000 0.495 230 A N 1.222 123.957 122.820 -0.141 0.000 2.015 230 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 230 A C 1.875 179.450 177.584 -0.014 0.000 1.163 230 A CA 1.606 53.613 52.037 -0.051 0.000 0.646 230 A CB -0.550 18.441 19.000 -0.015 0.000 0.806 230 A HN 0.560 nan 8.150 nan 0.000 0.448 231 D N -0.475 119.923 120.400 -0.003 0.000 2.149 231 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 231 D C 1.958 178.274 176.300 0.027 0.000 0.972 231 D CA 1.362 55.375 54.000 0.022 0.000 0.835 231 D CB -0.402 40.422 40.800 0.040 0.000 0.966 231 D HN 0.466 nan 8.370 nan 0.000 0.476 232 C N 0.490 119.811 119.300 0.035 0.000 2.450 232 C HA 0.010 4.469 4.460 -0.001 0.000 0.279 232 C C 2.543 177.541 174.990 0.012 0.000 1.335 232 C CA -0.150 58.894 59.018 0.043 0.000 1.749 232 C CB -0.781 27.020 27.740 0.101 0.000 1.963 232 C HN 0.271 nan 8.230 nan 0.000 0.501 233 L N 1.539 122.758 121.223 -0.007 0.000 2.240 233 L HA 0.052 4.391 4.340 -0.001 0.000 0.211 233 L C 2.373 179.239 176.870 -0.006 0.000 1.106 233 L CA 1.726 56.558 54.840 -0.013 0.000 0.793 233 L CB -0.856 41.194 42.059 -0.015 0.000 0.927 233 L HN 0.267 nan 8.230 nan 0.000 0.446 234 K N -1.404 118.998 120.400 0.003 0.000 2.062 234 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 234 K C 2.237 178.843 176.600 0.009 0.000 1.051 234 K CA 1.325 57.617 56.287 0.008 0.000 0.941 234 K CB -0.110 32.399 32.500 0.016 0.000 0.719 234 K HN 0.330 nan 8.250 nan 0.000 0.440 235 S N 0.281 115.988 115.700 0.011 0.000 2.368 235 S HA -0.168 4.301 4.470 -0.001 0.000 0.224 235 S C 2.171 176.775 174.600 0.006 0.000 1.029 235 S CA 1.191 59.398 58.200 0.012 0.000 0.988 235 S CB -0.618 62.592 63.200 0.017 0.000 0.838 235 S HN 0.600 nan 8.310 nan 0.000 0.462 236 C N 1.805 121.105 119.300 -0.001 0.000 2.367 236 C HA -0.126 4.333 4.460 -0.001 0.000 0.276 236 C C 2.312 177.298 174.990 -0.006 0.000 1.195 236 C CA 1.274 60.287 59.018 -0.010 0.000 1.756 236 C CB -1.730 25.995 27.740 -0.025 0.000 2.046 236 C HN 0.675 nan 8.230 nan 0.000 0.453 237 L N 0.453 121.670 121.223 -0.010 0.000 2.642 237 L HA 0.003 4.342 4.340 -0.001 0.000 0.236 237 L C 1.650 178.538 176.870 0.030 0.000 1.169 237 L CA 0.804 55.651 54.840 0.010 0.000 0.851 237 L CB -0.671 41.392 42.059 0.006 0.000 0.968 237 L HN 0.467 nan 8.230 nan 0.000 0.453 241 P HA 0.318 nan 4.420 nan 0.000 0.282 241 P C -0.623 176.763 177.300 0.143 0.000 1.249 241 P CA -0.186 62.970 63.100 0.093 0.000 0.806 241 P CB 1.621 33.358 31.700 0.061 0.000 0.984 242 D N 0.803 121.275 120.400 0.119 0.000 2.324 242 D HA 0.059 4.699 4.640 -0.001 0.000 0.212 242 D C 0.346 176.732 176.300 0.143 0.000 0.984 242 D CA 0.847 54.922 54.000 0.125 0.000 0.885 242 D CB 0.642 41.501 40.800 0.097 0.000 0.996 242 D HN 0.276 nan 8.370 nan 0.000 0.505 243 R N 0.489 121.054 120.500 0.108 0.000 2.686 243 R HA 0.551 4.891 4.340 -0.001 0.000 0.283 243 R C -0.592 175.735 176.300 0.045 0.000 0.978 243 R CA -0.564 55.584 56.100 0.080 0.000 0.897 243 R CB 2.226 32.554 30.300 0.047 0.000 1.192 243 R HN -0.066 nan 8.270 nan 0.000 0.457 244 I N 3.804 124.386 120.570 0.020 0.000 2.389 244 I HA 0.440 4.609 4.170 -0.001 0.000 0.288 244 I C -0.050 176.064 176.117 -0.004 0.000 0.999 244 I CA -0.648 60.645 61.300 -0.011 0.000 1.129 244 I CB 1.744 39.705 38.000 -0.065 0.000 1.288 244 I HN 0.351 nan 8.210 nan 0.000 0.444 245 I N 7.183 127.745 120.570 -0.013 0.000 2.354 245 I HA 0.264 4.434 4.170 -0.001 0.000 0.286 245 I C -0.734 175.358 176.117 -0.042 0.000 1.007 245 I CA -0.695 60.585 61.300 -0.033 0.000 1.167 245 I CB 1.354 39.321 38.000 -0.055 0.000 1.320 245 I HN 0.304 nan 8.210 nan 0.000 0.458 246 L N 5.817 126.997 121.223 -0.071 0.000 2.283 246 L HA 0.334 4.673 4.340 -0.001 0.000 0.287 246 L C 1.523 178.366 176.870 -0.045 0.000 1.073 246 L CA 0.435 55.222 54.840 -0.088 0.000 0.822 246 L CB 1.282 43.207 42.059 -0.222 0.000 1.186 246 L HN 0.710 nan 8.230 nan 0.000 0.436 247 G N 2.869 111.684 108.800 0.025 0.000 2.574 247 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 247 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 247 G C 0.415 175.346 174.900 0.051 0.000 1.173 247 G CA 0.897 46.034 45.100 0.062 0.000 0.772 247 G HN 0.635 nan 8.290 nan 0.000 0.585 248 E N -1.279 118.954 120.200 0.054 0.000 2.597 248 E HA 0.236 4.586 4.350 -0.001 0.000 0.310 248 E C -1.313 175.269 176.600 -0.030 0.000 0.970 248 E CA -0.891 55.525 56.400 0.027 0.000 0.819 248 E CB 0.652 30.412 29.700 0.099 0.000 1.267 248 E HN -0.059 nan 8.360 nan 0.000 0.411 249 L N 5.137 126.305 121.223 -0.090 0.000 2.500 249 L HA 0.199 4.539 4.340 -0.001 0.000 0.272 249 L C 1.281 178.121 176.870 -0.049 0.000 1.149 249 L CA 1.036 55.805 54.840 -0.118 0.000 0.897 249 L CB 0.564 42.538 42.059 -0.141 0.000 1.178 249 L HN 0.770 nan 8.230 nan 0.000 0.473 250 R N 2.453 122.917 120.500 -0.061 0.000 2.040 250 R HA 0.045 4.384 4.340 -0.001 0.000 0.209 250 R C 1.227 177.514 176.300 -0.022 0.000 1.281 250 R CA 1.267 57.344 56.100 -0.038 0.000 1.064 250 R CB 0.392 30.662 30.300 -0.049 0.000 0.950 250 R HN 0.738 nan 8.270 nan 0.000 0.462 251 S N -2.580 113.108 115.700 -0.020 0.000 1.773 251 S HA 0.077 4.546 4.470 -0.001 0.000 0.203 251 S C 1.425 176.046 174.600 0.034 0.000 0.762 251 S CA 0.081 58.291 58.200 0.018 0.000 1.503 251 S CB -0.390 62.817 63.200 0.012 0.000 0.926 251 S HN 0.187 nan 8.310 nan 0.000 0.380 252 S N 2.711 118.405 115.700 -0.009 0.000 2.338 252 S HA -0.039 4.431 4.470 -0.001 0.000 0.218 252 S C 1.635 176.256 174.600 0.035 0.000 1.032 252 S CA 1.919 60.118 58.200 -0.000 0.000 0.999 252 S CB -0.454 62.709 63.200 -0.062 0.000 0.905 252 S HN 0.767 nan 8.310 nan 0.000 0.439 253 E N 2.144 122.335 120.200 -0.015 0.000 2.153 253 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 253 E C 2.086 178.784 176.600 0.164 0.000 0.988 253 E CA 0.734 57.154 56.400 0.032 0.000 0.811 253 E CB -0.471 29.192 29.700 -0.062 0.000 0.746 253 E HN 0.436 nan 8.360 nan 0.000 0.466 254 A N 1.435 124.350 122.820 0.158 0.000 1.883 254 A HA -0.359 3.960 4.320 -0.001 0.000 0.232 254 A C 2.197 180.036 177.584 0.424 0.000 1.671 254 A CA 2.419 54.617 52.037 0.268 0.000 0.748 254 A CB -1.345 17.767 19.000 0.187 0.000 0.850 254 A HN 0.509 nan 8.150 nan 0.000 0.488 255 Y N 0.710 121.162 120.300 0.254 0.000 2.263 255 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 255 Y C 1.668 177.725 175.900 0.261 0.000 1.130 255 Y CA 1.667 59.937 58.100 0.283 0.000 1.179 255 Y CB -0.111 38.464 38.460 0.191 0.000 0.998 255 Y HN 0.407 nan 8.280 nan 0.000 0.532 256 D N -0.399 120.061 120.400 0.099 0.000 2.392 256 D HA -0.136 4.503 4.640 -0.001 0.000 0.228 256 D C 1.393 177.718 176.300 0.041 0.000 1.003 256 D CA 0.657 54.656 54.000 -0.002 0.000 0.917 256 D CB -0.208 40.636 40.800 0.073 0.000 0.890 256 D HN 0.404 nan 8.370 nan 0.000 0.532 257 F N 0.028 119.959 119.950 -0.033 0.000 2.437 257 F HA -0.029 4.498 4.527 -0.001 0.000 0.288 257 F C 1.909 177.687 175.800 -0.038 0.000 1.085 257 F CA 0.072 58.072 58.000 0.001 0.000 1.430 257 F CB -0.478 38.581 39.000 0.099 0.000 1.120 257 F HN -0.176 nan 8.300 nan 0.000 0.556 258 Y N 1.695 121.774 120.300 -0.368 0.000 2.207 258 Y HA -0.209 4.341 4.550 -0.001 0.000 0.287 258 Y C 2.126 177.659 175.900 -0.612 0.000 1.156 258 Y CA 2.130 59.816 58.100 -0.690 0.000 1.182 258 Y CB -0.911 37.240 38.460 -0.516 0.000 0.979 258 Y HN 0.059 nan 8.280 nan 0.000 0.521 259 N N -0.059 118.234 118.700 -0.679 0.000 2.135 259 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 259 N C 2.032 177.295 175.510 -0.412 0.000 1.027 259 N CA 1.738 54.426 53.050 -0.603 0.000 0.849 259 N CB -0.648 37.573 38.487 -0.444 0.000 1.002 259 N HN 0.309 nan 8.380 nan 0.000 0.425 260 V N 2.080 121.817 119.914 -0.294 0.000 2.453 260 V HA -0.207 3.912 4.120 -0.001 0.000 0.252 260 V C 2.348 178.321 176.094 -0.202 0.000 1.068 260 V CA 1.292 63.485 62.300 -0.179 0.000 1.070 260 V CB -0.502 31.257 31.823 -0.106 0.000 0.664 260 V HN 0.258 nan 8.190 nan 0.000 0.461 261 L N -1.491 119.498 121.223 -0.389 0.000 2.131 261 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 261 L C 2.618 179.279 176.870 -0.348 0.000 1.087 261 L CA 1.147 55.764 54.840 -0.372 0.000 0.767 261 L CB -0.640 41.091 42.059 -0.545 0.000 0.917 261 L HN 0.358 nan 8.230 nan 0.000 0.441 262 C N 0.006 119.006 119.300 -0.499 0.000 2.413 262 C HA -0.157 4.303 4.460 -0.001 0.000 0.277 262 C C 2.909 177.746 174.990 -0.255 0.000 1.265 262 C CA 1.391 60.143 59.018 -0.444 0.000 1.752 262 C CB -0.844 26.543 27.740 -0.589 0.000 1.998 262 C HN 0.656 nan 8.230 nan 0.000 0.489 263 S N 0.313 115.890 115.700 -0.206 0.000 2.786 263 S HA 0.279 4.748 4.470 -0.001 0.000 0.223 263 S C 1.111 175.654 174.600 -0.096 0.000 0.956 263 S CA 0.672 58.800 58.200 -0.121 0.000 0.961 263 S CB -0.924 62.231 63.200 -0.076 0.000 0.784 263 S HN 1.129 nan 8.310 nan 0.000 0.519 264 G N 1.958 110.692 108.800 -0.109 0.000 2.372 264 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.290 264 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.290 264 G C -0.204 174.655 174.900 -0.067 0.000 0.965 264 G CA 0.177 45.226 45.100 -0.084 0.000 1.263 264 G HN 0.735 nan 8.290 nan 0.000 0.498 265 H N 0.634 119.653 119.070 -0.085 0.000 2.580 265 H HA 0.335 4.890 4.556 -0.001 0.000 0.322 265 H C 1.350 176.664 175.328 -0.022 0.000 1.082 265 H CA -0.048 55.971 56.048 -0.049 0.000 1.383 265 H CB 1.457 31.192 29.762 -0.045 0.000 1.450 265 H HN 0.370 nan 8.280 nan 0.000 0.505 266 K N 3.099 123.501 120.400 0.002 0.000 2.590 266 K HA -0.182 4.137 4.320 -0.001 0.000 0.222 266 K C 0.257 176.942 176.600 0.142 0.000 0.671 266 K CA 1.928 58.261 56.287 0.076 0.000 0.851 266 K CB -0.890 31.648 32.500 0.063 0.000 0.276 266 K HN 0.774 nan 8.250 nan 0.000 1.053 267 G N 0.244 109.144 108.800 0.166 0.000 2.547 267 G HA2 0.398 4.358 3.960 -0.001 0.000 0.327 267 G HA3 0.398 4.358 3.960 -0.001 0.000 0.327 267 G C -0.966 174.005 174.900 0.118 0.000 1.118 267 G CA -0.327 44.847 45.100 0.123 0.000 1.022 267 G HN 0.363 nan 8.290 nan 0.000 0.464 268 T N 1.504 116.134 114.554 0.127 0.000 2.929 268 T HA 0.646 4.995 4.350 -0.001 0.000 0.284 268 T C -1.026 173.748 174.700 0.123 0.000 1.014 268 T CA -0.249 61.937 62.100 0.143 0.000 1.051 268 T CB 1.209 70.230 68.868 0.256 0.000 1.028 268 T HN 0.620 nan 8.240 nan 0.000 0.485 269 L N 3.060 124.335 121.223 0.086 0.000 2.676 269 L HA 0.710 5.050 4.340 -0.001 0.000 0.262 269 L C -0.941 175.926 176.870 -0.004 0.000 0.932 269 L CA -0.051 54.818 54.840 0.049 0.000 0.932 269 L CB 1.733 43.804 42.059 0.020 0.000 1.355 269 L HN 0.693 nan 8.230 nan 0.000 0.421 270 T N 1.903 116.449 114.554 -0.014 0.000 2.821 270 T HA 0.808 5.157 4.350 -0.001 0.000 0.306 270 T C -0.831 173.843 174.700 -0.043 0.000 1.313 270 T CA 0.351 62.404 62.100 -0.079 0.000 1.012 270 T CB 1.476 70.198 68.868 -0.244 0.000 1.298 270 T HN 1.039 nan 8.240 nan 0.000 0.502 271 T N 1.174 115.702 114.554 -0.044 0.000 2.945 271 T HA 0.831 5.180 4.350 -0.001 0.000 0.286 271 T C -0.957 173.731 174.700 -0.020 0.000 1.025 271 T CA -0.754 61.335 62.100 -0.018 0.000 1.039 271 T CB 1.479 70.347 68.868 0.000 0.000 1.068 271 T HN 0.600 nan 8.240 nan 0.000 0.497 272 L N 0.950 122.167 121.223 -0.010 0.000 2.545 272 L HA 0.472 4.812 4.340 -0.001 0.000 0.258 272 L C -1.588 175.305 176.870 0.039 0.000 0.942 272 L CA -0.529 54.328 54.840 0.028 0.000 0.855 272 L CB 1.977 44.028 42.059 -0.013 0.000 1.374 272 L HN 0.898 nan 8.230 nan 0.000 0.411 273 H N 3.118 122.173 119.070 -0.024 0.000 2.742 273 H HA 0.817 5.373 4.556 -0.001 0.000 0.302 273 H C -0.306 175.021 175.328 -0.001 0.000 1.069 273 H CA 0.791 56.830 56.048 -0.015 0.000 1.446 273 H CB 1.035 30.791 29.762 -0.009 0.000 1.462 273 H HN 0.818 nan 8.280 nan 0.000 0.499 274 A N 1.978 124.851 122.820 0.087 0.000 2.594 274 A HA 0.491 4.810 4.320 -0.001 0.000 0.296 274 A C 1.102 178.787 177.584 0.168 0.000 1.056 274 A CA -0.179 51.912 52.037 0.090 0.000 0.693 274 A CB 0.500 19.522 19.000 0.037 0.000 1.278 274 A HN 0.752 nan 8.150 nan 0.000 0.408 275 G N 0.082 108.935 108.800 0.089 0.000 2.551 275 G HA2 0.394 4.354 3.960 -0.001 0.000 0.216 275 G HA3 0.394 4.354 3.960 -0.001 0.000 0.216 275 G C 0.678 175.311 174.900 -0.446 0.000 1.137 275 G CA 1.552 46.666 45.100 0.023 0.000 0.798 275 G HN 2.016 nan 8.290 nan 0.000 0.536 276 S N -2.416 113.125 115.700 -0.264 0.000 2.757 276 S HA 0.518 4.987 4.470 -0.001 0.000 0.285 276 S C 0.714 175.226 174.600 -0.147 0.000 1.196 276 S CA 0.473 58.473 58.200 -0.334 0.000 0.856 276 S CB 0.949 63.996 63.200 -0.255 0.000 1.212 276 S HN -0.042 nan 8.310 nan 0.000 0.516 277 S N 0.389 116.010 115.700 -0.132 0.000 2.336 277 S HA -0.101 4.368 4.470 -0.001 0.000 0.214 277 S C 1.743 176.268 174.600 -0.125 0.000 1.032 277 S CA 1.996 60.095 58.200 -0.169 0.000 1.001 277 S CB -1.014 62.099 63.200 -0.144 0.000 0.953 277 S HN 0.798 nan 8.310 nan 0.000 0.430 278 E N 1.177 121.370 120.200 -0.012 0.000 2.136 278 E HA -0.211 4.138 4.350 -0.001 0.000 0.202 278 E C 1.913 178.560 176.600 0.078 0.000 1.019 278 E CA 1.999 58.457 56.400 0.097 0.000 0.819 278 E CB -0.405 29.314 29.700 0.032 0.000 0.739 278 E HN 0.639 nan 8.360 nan 0.000 0.458 279 E N -0.759 119.437 120.200 -0.008 0.000 2.051 279 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 279 E C 2.027 178.601 176.600 -0.042 0.000 0.991 279 E CA 0.979 57.371 56.400 -0.012 0.000 0.799 279 E CB -0.282 29.401 29.700 -0.029 0.000 0.748 279 E HN 0.396 nan 8.360 nan 0.000 0.449 280 A N 0.515 123.260 122.820 -0.126 0.000 1.958 280 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 280 A C 1.907 179.323 177.584 -0.279 0.000 1.178 280 A CA 1.434 53.337 52.037 -0.223 0.000 0.642 280 A CB -0.930 17.867 19.000 -0.337 0.000 0.816 280 A HN 0.254 nan 8.150 nan 0.000 0.453 281 F N -0.395 119.477 119.950 -0.130 0.000 2.186 281 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 281 F C 2.142 177.811 175.800 -0.218 0.000 1.090 281 F CA 1.258 59.159 58.000 -0.165 0.000 1.307 281 F CB -0.264 38.670 39.000 -0.110 0.000 1.019 281 F HN 0.128 nan 8.300 nan 0.000 0.489 282 I N -0.682 119.918 120.570 0.050 0.000 2.353 282 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 282 I C 2.487 178.609 176.117 0.008 0.000 1.119 282 I CA 0.741 62.066 61.300 0.043 0.000 1.417 282 I CB -0.304 37.760 38.000 0.107 0.000 1.078 282 I HN -0.038 nan 8.210 nan 0.000 0.421 283 R N 1.356 121.834 120.500 -0.037 0.000 2.083 283 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 283 R C 2.133 178.362 176.300 -0.118 0.000 1.137 283 R CA 1.724 57.796 56.100 -0.047 0.000 0.951 283 R CB -0.716 29.551 30.300 -0.055 0.000 0.851 283 R HN 0.281 nan 8.270 nan 0.000 0.434 284 L N -0.715 120.337 121.223 -0.286 0.000 1.994 284 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 284 L C 2.496 179.063 176.870 -0.504 0.000 1.071 284 L CA 1.504 55.993 54.840 -0.585 0.000 0.745 284 L CB -0.758 40.515 42.059 -1.310 0.000 0.892 284 L HN 0.303 nan 8.230 nan 0.000 0.431 285 A N 0.061 122.626 122.820 -0.425 0.000 1.851 285 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 285 A C 1.218 178.846 177.584 0.073 0.000 1.195 285 A CA 1.294 53.183 52.037 -0.246 0.000 0.622 285 A CB -1.122 17.539 19.000 -0.564 0.000 0.831 285 A HN 0.525 nan 8.150 nan 0.000 0.444 289 S N 3.047 118.822 115.700 0.125 0.000 2.383 289 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 289 S C 2.034 176.654 174.600 0.033 0.000 1.030 289 S CA 1.688 59.938 58.200 0.083 0.000 1.002 289 S CB -0.449 62.866 63.200 0.192 0.000 0.829 289 S HN 0.806 nan 8.310 nan 0.000 0.467 290 S N 1.314 117.045 115.700 0.052 0.000 2.537 290 S HA -0.031 4.438 4.470 -0.001 0.000 0.240 290 S C 0.416 175.026 174.600 0.016 0.000 0.981 290 S CA 0.302 58.519 58.200 0.029 0.000 0.948 290 S CB -0.572 62.650 63.200 0.035 0.000 0.759 290 S HN 0.445 nan 8.310 nan 0.000 0.531 291 N N 0.812 119.518 118.700 0.009 0.000 2.499 291 N HA 0.348 5.087 4.740 -0.001 0.000 0.281 291 N C 0.746 176.210 175.510 -0.078 0.000 1.098 291 N CA 0.014 53.060 53.050 -0.005 0.000 0.979 291 N CB 1.241 39.762 38.487 0.056 0.000 1.121 291 N HN 0.035 nan 8.380 nan 0.000 0.466 292 S N 1.806 117.482 115.700 -0.040 0.000 2.419 292 S HA -0.180 4.289 4.470 -0.001 0.000 0.235 292 S C 1.736 176.284 174.600 -0.087 0.000 1.019 292 S CA 1.221 59.393 58.200 -0.047 0.000 0.982 292 S CB -0.306 62.886 63.200 -0.013 0.000 0.789 292 S HN 0.742 nan 8.310 nan 0.000 0.490 293 A N 0.938 123.688 122.820 -0.117 0.000 2.015 293 A HA 0.318 4.638 4.320 -0.001 0.000 0.219 293 A C 1.934 179.298 177.584 -0.367 0.000 1.163 293 A CA 1.256 53.205 52.037 -0.148 0.000 0.646 293 A CB -0.475 18.538 19.000 0.021 0.000 0.806 293 A HN 0.499 nan 8.150 nan 0.000 0.448 294 A N -1.238 121.231 122.820 -0.586 0.000 2.415 294 A HA 0.464 4.783 4.320 -0.001 0.000 0.248 294 A C 1.942 179.400 177.584 -0.210 0.000 1.299 294 A CA 0.878 52.587 52.037 -0.546 0.000 0.899 294 A CB -0.768 17.795 19.000 -0.728 0.000 0.997 294 A HN 0.562 nan 8.150 nan 0.000 0.506 295 R N -0.468 119.946 120.500 -0.143 0.000 2.152 295 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 295 R C 1.303 177.580 176.300 -0.038 0.000 1.117 295 R CA 1.897 57.956 56.100 -0.068 0.000 0.981 295 R CB -1.762 28.509 30.300 -0.049 0.000 0.870 295 R HN 0.898 nan 8.270 nan 0.000 0.451 296 N N 0.261 118.938 118.700 -0.038 0.000 2.275 296 N HA 0.456 5.195 4.740 -0.001 0.000 0.236 296 N C -0.046 175.467 175.510 0.005 0.000 1.154 296 N CA -0.081 52.963 53.050 -0.009 0.000 0.866 296 N CB 0.131 38.617 38.487 -0.002 0.000 1.093 296 N HN 0.491 nan 8.380 nan 0.000 0.515 297 I N 1.113 121.683 120.570 -0.001 0.000 2.378 297 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 297 I C 0.733 176.873 176.117 0.037 0.000 0.992 297 I CA -1.131 60.183 61.300 0.023 0.000 1.154 297 I CB 1.699 39.715 38.000 0.028 0.000 1.315 297 I HN 0.333 nan 8.210 nan 0.000 0.448 298 K N 5.136 125.563 120.400 0.045 0.000 2.484 298 K HA -0.070 4.250 4.320 -0.001 0.000 0.280 298 K C 0.437 177.084 176.600 0.079 0.000 1.013 298 K CA 0.195 56.522 56.287 0.066 0.000 1.029 298 K CB -0.239 32.291 32.500 0.050 0.000 0.902 298 K HN 0.629 nan 8.250 nan 0.000 0.481 299 F N 2.677 122.621 119.950 -0.010 0.000 2.091 299 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 299 F C 2.681 178.479 175.800 -0.003 0.000 1.103 299 F CA 3.177 61.171 58.000 -0.011 0.000 1.228 299 F CB -0.335 38.658 39.000 -0.012 0.000 0.984 299 F HN 0.769 nan 8.300 nan 0.000 0.477 300 E N 0.081 120.277 120.200 -0.006 0.000 2.204 300 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 300 E C 2.191 178.709 176.600 -0.137 0.000 0.990 300 E CA 1.425 57.763 56.400 -0.103 0.000 0.821 300 E CB -1.593 28.123 29.700 0.028 0.000 0.750 300 E HN 0.686 nan 8.360 nan 0.000 0.477 301 S N 0.095 115.744 115.700 -0.086 0.000 2.423 301 S HA 0.158 4.627 4.470 -0.001 0.000 0.231 301 S C 2.199 176.737 174.600 -0.103 0.000 1.014 301 S CA 1.262 59.429 58.200 -0.054 0.000 0.965 301 S CB -0.263 62.934 63.200 -0.004 0.000 0.785 301 S HN 0.425 nan 8.310 nan 0.000 0.495 302 L N 0.486 121.581 121.223 -0.213 0.000 2.068 302 L HA 0.019 4.358 4.340 -0.001 0.000 0.204 302 L C 2.318 179.139 176.870 -0.081 0.000 1.076 302 L CA 0.647 55.317 54.840 -0.283 0.000 0.753 302 L CB -0.460 41.426 42.059 -0.288 0.000 0.910 302 L HN 0.360 nan 8.230 nan 0.000 0.439 303 I N 0.043 120.479 120.570 -0.222 0.000 2.151 303 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 303 I C 2.438 178.546 176.117 -0.016 0.000 1.080 303 I CA 1.572 62.805 61.300 -0.111 0.000 1.339 303 I CB -0.477 37.379 38.000 -0.239 0.000 1.039 303 I HN 0.357 nan 8.210 nan 0.000 0.409 304 E N 0.833 120.993 120.200 -0.068 0.000 2.204 304 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 304 E C 2.233 178.845 176.600 0.020 0.000 0.990 304 E CA 1.074 57.442 56.400 -0.053 0.000 0.821 304 E CB -0.244 29.429 29.700 -0.045 0.000 0.750 304 E HN 0.632 nan 8.360 nan 0.000 0.477 305 G N 1.020 109.859 108.800 0.066 0.000 2.433 305 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 305 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 305 G C 1.237 176.204 174.900 0.112 0.000 1.186 305 G CA 0.441 45.635 45.100 0.156 0.000 0.779 305 G HN 0.149 nan 8.290 nan 0.000 0.543 306 F N 0.880 120.940 119.950 0.184 0.000 2.234 306 F HA 0.143 4.669 4.527 -0.001 0.000 0.299 306 F C 2.615 178.631 175.800 0.359 0.000 1.087 306 F CA 1.103 59.271 58.000 0.280 0.000 1.340 306 F CB -0.073 39.133 39.000 0.343 0.000 1.031 306 F HN 0.030 nan 8.300 nan 0.000 0.500 307 K N 0.108 120.664 120.400 0.259 0.000 2.209 307 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 307 K C 1.501 178.157 176.600 0.094 0.000 1.048 307 K CA 1.486 57.703 56.287 -0.117 0.000 0.940 307 K CB -0.106 32.119 32.500 -0.459 0.000 0.729 307 K HN 0.225 nan 8.250 nan 0.000 0.451 308 D N 0.111 120.564 120.400 0.088 0.000 2.201 308 D HA -0.043 4.597 4.640 -0.001 0.000 0.209 308 D C 1.873 178.221 176.300 0.080 0.000 0.961 308 D CA 0.846 54.884 54.000 0.063 0.000 0.861 308 D CB 0.174 40.985 40.800 0.019 0.000 0.997 308 D HN 0.162 nan 8.370 nan 0.000 0.486 309 L N 0.751 122.021 121.223 0.077 0.000 2.131 309 L HA 0.016 4.355 4.340 -0.001 0.000 0.206 309 L C 0.889 177.829 176.870 0.117 0.000 1.087 309 L CA 0.456 55.316 54.840 0.033 0.000 0.767 309 L CB -0.042 41.953 42.059 -0.106 0.000 0.917 309 L HN -0.070 nan 8.230 nan 0.000 0.441 310 I N 1.559 122.289 120.570 0.266 0.000 2.363 310 I HA 0.068 4.237 4.170 -0.001 0.000 0.292 310 I C 0.159 176.452 176.117 0.292 0.000 1.075 310 I CA -0.089 61.391 61.300 0.299 0.000 1.333 310 I CB -0.062 38.163 38.000 0.375 0.000 1.415 310 I HN 0.085 nan 8.210 nan 0.000 0.502 314 V N 4.760 124.611 119.914 -0.105 0.000 2.357 314 V HA 0.421 4.540 4.120 -0.001 0.000 0.284 314 V C -0.211 175.890 176.094 0.011 0.000 1.018 314 V CA -0.470 61.786 62.300 -0.074 0.000 0.841 314 V CB 1.484 33.327 31.823 0.033 0.000 0.991 314 V HN 0.647 nan 8.190 nan 0.000 0.437 315 H N 5.657 124.696 119.070 -0.051 0.000 2.472 315 H HA 0.656 5.211 4.556 -0.001 0.000 0.338 315 H C -1.310 173.957 175.328 -0.101 0.000 1.133 315 H CA -0.707 55.302 56.048 -0.065 0.000 1.216 315 H CB 1.892 31.623 29.762 -0.052 0.000 1.497 315 H HN 0.542 nan 8.280 nan 0.000 0.500 316 I N 4.336 124.478 120.570 -0.714 0.000 2.465 316 I HA 0.101 4.271 4.170 -0.001 0.000 0.291 316 I C -0.095 175.783 176.117 -0.398 0.000 1.014 316 I CA -1.034 60.016 61.300 -0.417 0.000 1.093 316 I CB 1.799 39.656 38.000 -0.238 0.000 1.267 316 I HN 0.627 nan 8.210 nan 0.000 0.431 317 N N 2.877 121.511 118.700 -0.109 0.000 2.364 317 N HA 0.117 4.856 4.740 -0.001 0.000 0.264 317 N C 0.622 176.125 175.510 -0.011 0.000 1.263 317 N CA -0.216 52.864 53.050 0.049 0.000 0.959 317 N CB 0.284 38.864 38.487 0.155 0.000 1.204 317 N HN 0.409 nan 8.380 nan 0.000 0.550 318 H N -1.951 117.056 119.070 -0.105 0.000 2.489 318 H HA -0.051 4.505 4.556 -0.001 0.000 0.295 318 H C 0.342 175.497 175.328 -0.289 0.000 1.082 318 H CA 1.299 57.223 56.048 -0.207 0.000 1.295 318 H CB -0.230 29.370 29.762 -0.271 0.000 1.380 318 H HN 0.527 nan 8.280 nan 0.000 0.548 319 H N 0.944 120.059 119.070 0.075 0.000 2.567 319 H HA 0.129 4.684 4.556 -0.001 0.000 0.294 319 H C 0.221 175.528 175.328 -0.034 0.000 1.050 319 H CA -0.010 56.044 56.048 0.009 0.000 1.168 319 H CB -0.034 29.725 29.762 -0.006 0.000 1.422 319 H HN 0.321 nan 8.280 nan 0.000 0.562 320 K N 1.053 121.468 120.400 0.025 0.000 3.071 320 K HA -0.227 4.093 4.320 -0.001 0.000 0.262 320 K C -0.322 176.297 176.600 0.032 0.000 0.977 320 K CA 0.516 56.814 56.287 0.018 0.000 0.721 320 K CB -1.087 31.409 32.500 -0.008 0.000 1.293 320 K HN 0.534 nan 8.250 nan 0.000 0.475 321 Q N -0.199 119.549 119.800 -0.087 0.000 2.347 321 Q HA 0.280 4.619 4.340 -0.001 0.000 0.271 321 Q C -0.653 175.019 176.000 -0.546 0.000 1.064 321 Q CA -0.813 54.794 55.803 -0.326 0.000 0.800 321 Q CB 2.695 31.323 28.738 -0.184 0.000 1.304 321 Q HN 0.341 nan 8.270 nan 0.000 0.438 322 C N 2.873 121.496 119.300 -1.127 0.000 2.648 322 C HA 0.112 4.571 4.460 -0.001 0.000 0.415 322 C C 0.657 175.454 174.990 -0.322 0.000 1.366 322 C CA 0.204 58.744 59.018 -0.796 0.000 1.756 322 C CB -0.559 26.571 27.740 -1.016 0.000 2.549 322 C HN 0.911 nan 8.230 nan 0.000 0.597 323 D N 2.716 123.054 120.400 -0.103 0.000 2.535 323 D HA 0.180 4.819 4.640 -0.001 0.000 0.229 323 D C -0.173 176.160 176.300 0.054 0.000 1.238 323 D CA 0.139 54.137 54.000 -0.004 0.000 0.824 323 D CB -0.157 40.668 40.800 0.042 0.000 1.045 323 D HN 0.840 nan 8.370 nan 0.000 0.500 324 E N -0.493 119.763 120.200 0.094 0.000 2.748 324 E HA 0.263 4.612 4.350 -0.001 0.000 0.320 324 E C -2.110 174.632 176.600 0.236 0.000 0.996 324 E CA -0.692 55.795 56.400 0.146 0.000 0.835 324 E CB 0.596 30.353 29.700 0.095 0.000 1.265 324 E HN -0.055 nan 8.360 nan 0.000 0.420 325 F N 5.936 125.954 119.950 0.113 0.000 2.564 325 F HA 0.355 4.881 4.527 -0.001 0.000 0.368 325 F C -1.355 174.560 175.800 0.192 0.000 1.127 325 F CA -0.616 57.475 58.000 0.152 0.000 1.170 325 F CB 0.650 39.740 39.000 0.150 0.000 1.397 325 F HN 0.543 nan 8.300 nan 0.000 0.493 326 Y N 6.132 126.400 120.300 -0.053 0.000 2.425 326 Y HA 0.601 5.150 4.550 -0.001 0.000 0.331 326 Y C -0.759 175.134 175.900 -0.011 0.000 1.157 326 Y CA -0.482 57.628 58.100 0.016 0.000 1.372 326 Y CB 0.451 38.930 38.460 0.032 0.000 1.253 326 Y HN 0.417 nan 8.280 nan 0.000 0.536 327 I N 4.148 124.348 120.570 -0.617 0.000 3.095 327 I HA 0.550 4.720 4.170 -0.001 0.000 0.310 327 I C 0.108 175.822 176.117 -0.671 0.000 1.196 327 I CA -0.849 60.116 61.300 -0.559 0.000 0.985 327 I CB 1.649 39.590 38.000 -0.098 0.000 1.250 327 I HN 0.844 nan 8.210 nan 0.000 0.446 328 K N 0.000 120.182 120.400 -0.364 0.000 2.780 328 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 328 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 328 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543