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 2dhr_1_B DATA FIRST_RESID 147 DATA SEQUENCE LTEAPKVTFK DVAGAEEAKE ELKEIVEFLK NPSRFHEMGA RIPKGVLLVG DATA SEQUENCE PPGVGKTHLA RAVAGEARVP FITASGSDFV EMFVGVGAAR VRDLFETAKR DATA SEQUENCE HAPCIVFIDE IDAVGRKXXX XXXXXNDERE QTLNQLLVEM DGFEKDTAIV DATA SEQUENCE VMAATNRPDI LDPALLRPGR FDRQIAIDAP DVKGREQILR IHARGKPLAE DATA SEQUENCE DVDLALLAKR TPGFVGADLE NLLNEAALLA AREGRRKITM KDLEEAADRV DATA SEQUENCE MMLPAKKSLV LSPRDRRITA YHEAGHALAA HFLEHADGVH KVTIVPRGRA DATA SEQUENCE LGFMMPRRED MLHWSRKRLL DQIAVALAGR AAEEIVFDDV TTGAENDFRQ DATA SEQUENCE ATELARRMIT EWGMHPEFGP VAYAVREDTY LGGYDVRQYS EETAKRIDEA DATA SEQUENCE VRRLIEEQYQ RVKALLLEKR EVLERVAETL LERETLTAEE FQRVVEGLPL DATA SEQUENCE EAPE 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 147 L HA 0.000 nan 4.340 nan 0.000 0.249 147 L C 0.000 176.887 176.870 0.028 0.000 1.165 147 L CA 0.000 54.856 54.840 0.027 0.000 0.813 147 L CB 0.000 42.078 42.059 0.032 0.000 0.961 148 T N -1.473 113.111 114.554 0.051 0.000 2.807 148 T HA 0.896 5.246 4.350 -0.000 0.000 0.277 148 T C -0.740 173.998 174.700 0.064 0.000 1.006 148 T CA -0.696 61.435 62.100 0.051 0.000 1.006 148 T CB 2.670 71.561 68.868 0.039 0.000 1.274 148 T HN 0.620 nan 8.240 nan 0.000 0.569 149 E N -1.149 119.085 120.200 0.058 0.000 1.778 149 E HA 0.496 4.846 4.350 -0.000 0.000 0.210 149 E C -1.557 175.064 176.600 0.034 0.000 1.786 149 E CA -0.913 55.510 56.400 0.039 0.000 1.085 149 E CB 0.743 30.457 29.700 0.025 0.000 1.513 149 E HN 0.717 nan 8.360 nan 0.000 0.627 150 A N 2.248 125.078 122.820 0.017 0.000 2.395 150 A HA 0.423 4.743 4.320 -0.000 0.000 0.286 150 A C -2.226 175.362 177.584 0.006 0.000 1.193 150 A CA -0.778 51.263 52.037 0.006 0.000 0.852 150 A CB -0.510 18.486 19.000 -0.007 0.000 1.118 150 A HN 0.127 nan 8.150 nan 0.000 0.524 151 P HA 0.317 nan 4.420 nan 0.000 0.288 151 P C -0.384 176.895 177.300 -0.035 0.000 1.363 151 P CA -0.574 62.530 63.100 0.006 0.000 0.837 151 P CB 0.752 32.479 31.700 0.045 0.000 0.981 152 K N 1.338 121.721 120.400 -0.029 0.000 2.234 152 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 152 K C -0.430 176.137 176.600 -0.056 0.000 1.011 152 K CA -0.808 55.456 56.287 -0.037 0.000 0.889 152 K CB 0.215 32.702 32.500 -0.023 0.000 1.011 152 K HN 0.119 nan 8.250 nan 0.000 0.505 153 V N 0.023 119.910 119.914 -0.045 0.000 3.208 153 V HA -0.211 3.909 4.120 -0.000 0.000 0.459 153 V C 0.149 176.200 176.094 -0.071 0.000 0.682 153 V CA 0.674 62.947 62.300 -0.044 0.000 1.994 153 V CB -1.426 30.375 31.823 -0.037 0.000 2.461 153 V HN 1.257 nan 8.190 nan 0.000 0.495 154 T N 2.688 117.223 114.554 -0.031 0.000 2.898 154 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 154 T C 0.967 175.755 174.700 0.146 0.000 1.059 154 T CA 0.296 62.380 62.100 -0.026 0.000 0.958 154 T CB 0.983 69.829 68.868 -0.037 0.000 1.594 154 T HN 0.351 nan 8.240 nan 0.000 0.598 155 F N 0.622 120.527 119.950 -0.075 0.000 2.710 155 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 155 F C 2.431 178.211 175.800 -0.033 0.000 1.137 155 F CA 0.092 58.055 58.000 -0.062 0.000 1.444 155 F CB 0.180 39.155 39.000 -0.042 0.000 1.111 155 F HN 0.588 nan 8.300 nan 0.000 0.580 156 K N -0.361 120.129 120.400 0.151 0.000 2.432 156 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 156 K C 0.464 177.107 176.600 0.072 0.000 1.038 156 K CA 1.232 57.571 56.287 0.087 0.000 0.986 156 K CB 0.009 32.542 32.500 0.056 0.000 0.782 156 K HN 0.028 nan 8.250 nan 0.000 0.485 157 D N 1.080 121.527 120.400 0.078 0.000 2.462 157 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 157 D C -0.918 175.463 176.300 0.136 0.000 1.173 157 D CA 0.032 54.084 54.000 0.086 0.000 0.831 157 D CB 1.175 42.014 40.800 0.065 0.000 1.001 157 D HN -0.037 nan 8.370 nan 0.000 0.499 158 V N 1.424 121.394 119.914 0.093 0.000 2.409 158 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 158 V C 0.389 176.522 176.094 0.065 0.000 1.017 158 V CA -1.067 61.297 62.300 0.108 0.000 0.841 158 V CB 1.488 33.244 31.823 -0.113 0.000 1.003 158 V HN 0.109 nan 8.190 nan 0.000 0.426 159 A N 3.928 126.810 122.820 0.102 0.000 2.406 159 A HA 0.694 5.014 4.320 -0.000 0.000 0.243 159 A C 1.348 178.941 177.584 0.015 0.000 1.082 159 A CA 0.762 52.830 52.037 0.051 0.000 0.786 159 A CB -0.215 18.815 19.000 0.050 0.000 1.029 159 A HN 1.993 nan 8.150 nan 0.000 0.495 160 G N 0.587 109.390 108.800 0.005 0.000 2.661 160 G HA2 0.077 4.037 3.960 -0.000 0.000 0.327 160 G HA3 0.077 4.037 3.960 -0.000 0.000 0.327 160 G C 1.289 176.169 174.900 -0.034 0.000 1.320 160 G CA 2.289 47.385 45.100 -0.007 0.000 0.997 160 G HN 2.637 nan 8.290 nan 0.000 0.543 161 A N -1.486 121.315 122.820 -0.032 0.000 2.744 161 A HA -0.265 4.055 4.320 -0.000 0.000 0.300 161 A C 1.430 178.961 177.584 -0.089 0.000 1.512 161 A CA 2.739 54.743 52.037 -0.055 0.000 0.851 161 A CB -1.678 17.283 19.000 -0.066 0.000 0.987 161 A HN 1.223 nan 8.150 nan 0.000 0.507 162 E N -0.911 119.251 120.200 -0.063 0.000 2.085 162 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 162 E C 1.736 178.305 176.600 -0.053 0.000 0.994 162 E CA 1.310 57.673 56.400 -0.062 0.000 0.801 162 E CB -0.128 29.556 29.700 -0.027 0.000 0.743 162 E HN 0.796 nan 8.360 nan 0.000 0.453 163 E N 0.456 120.636 120.200 -0.034 0.000 2.086 163 E HA -0.283 4.067 4.350 -0.000 0.000 0.205 163 E C 1.808 178.393 176.600 -0.025 0.000 1.027 163 E CA 1.881 58.269 56.400 -0.020 0.000 0.830 163 E CB -0.279 29.413 29.700 -0.013 0.000 0.751 163 E HN 0.296 nan 8.360 nan 0.000 0.456 164 A N 0.048 122.839 122.820 -0.048 0.000 1.970 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 164 A C 1.939 179.474 177.584 -0.082 0.000 1.170 164 A CA 1.153 53.161 52.037 -0.048 0.000 0.645 164 A CB -0.244 18.725 19.000 -0.052 0.000 0.816 164 A HN 0.114 nan 8.150 nan 0.000 0.447 165 K N -0.063 120.231 120.400 -0.177 0.000 2.063 165 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 165 K C 1.885 178.500 176.600 0.025 0.000 1.048 165 K CA 1.641 57.771 56.287 -0.261 0.000 0.928 165 K CB -0.188 32.083 32.500 -0.383 0.000 0.713 165 K HN 0.611 nan 8.250 nan 0.000 0.442 166 E N 0.821 121.034 120.200 0.021 0.000 2.051 166 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 166 E C 1.978 178.623 176.600 0.074 0.000 0.991 166 E CA 1.044 57.480 56.400 0.060 0.000 0.799 166 E CB 0.068 29.789 29.700 0.034 0.000 0.748 166 E HN 0.282 nan 8.360 nan 0.000 0.449 167 E N 0.095 120.328 120.200 0.056 0.000 2.265 167 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 167 E C 1.853 178.510 176.600 0.094 0.000 0.996 167 E CA 0.462 56.899 56.400 0.062 0.000 0.832 167 E CB 0.155 29.881 29.700 0.043 0.000 0.756 167 E HN 0.225 nan 8.360 nan 0.000 0.491 168 L N -0.116 121.188 121.223 0.135 0.000 2.416 168 L HA -0.016 4.324 4.340 -0.000 0.000 0.216 168 L C 1.919 178.916 176.870 0.212 0.000 1.098 168 L CA 0.362 55.320 54.840 0.198 0.000 0.840 168 L CB 0.094 42.328 42.059 0.293 0.000 0.981 168 L HN -0.060 nan 8.230 nan 0.000 0.462 169 K N 0.017 120.542 120.400 0.207 0.000 2.286 169 K HA -0.257 4.063 4.320 -0.000 0.000 0.203 169 K C 1.801 178.480 176.600 0.133 0.000 1.045 169 K CA 1.167 57.544 56.287 0.149 0.000 0.935 169 K CB -0.021 32.559 32.500 0.132 0.000 0.737 169 K HN 0.097 nan 8.250 nan 0.000 0.460 170 E N 0.692 120.974 120.200 0.138 0.000 2.150 170 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 170 E C 1.481 178.177 176.600 0.161 0.000 0.985 170 E CA 0.975 57.467 56.400 0.154 0.000 0.814 170 E CB 0.156 29.924 29.700 0.113 0.000 0.752 170 E HN 0.195 nan 8.360 nan 0.000 0.466 171 I N -0.616 120.031 120.570 0.128 0.000 2.703 171 I HA -0.072 4.098 4.170 -0.000 0.000 0.259 171 I C 2.153 178.336 176.117 0.111 0.000 1.151 171 I CA 0.408 61.784 61.300 0.127 0.000 1.470 171 I CB -1.058 37.014 38.000 0.119 0.000 1.112 171 I HN 0.006 nan 8.210 nan 0.000 0.437 172 V N 1.448 121.400 119.914 0.063 0.000 2.223 172 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 172 V C 2.613 178.688 176.094 -0.032 0.000 1.045 172 V CA 1.973 64.259 62.300 -0.024 0.000 1.000 172 V CB -0.540 31.232 31.823 -0.086 0.000 0.635 172 V HN 0.291 nan 8.190 nan 0.000 0.445 173 E N -0.624 119.595 120.200 0.032 0.000 2.097 173 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 173 E C 1.890 178.439 176.600 -0.086 0.000 1.000 173 E CA 1.954 58.387 56.400 0.055 0.000 0.804 173 E CB -0.320 29.502 29.700 0.202 0.000 0.740 173 E HN 0.615 nan 8.360 nan 0.000 0.454 174 F N 0.031 119.732 119.950 -0.416 0.000 2.146 174 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 174 F C 1.741 177.212 175.800 -0.548 0.000 1.096 174 F CA 0.723 58.078 58.000 -1.075 0.000 1.275 174 F CB -0.063 38.230 39.000 -1.178 0.000 1.008 174 F HN 0.039 nan 8.300 nan 0.000 0.480 175 L N 0.807 121.849 121.223 -0.301 0.000 2.131 175 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 175 L C 2.255 178.939 176.870 -0.310 0.000 1.092 175 L CA 1.661 56.322 54.840 -0.299 0.000 0.759 175 L CB -1.213 40.797 42.059 -0.082 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 K N -0.754 119.497 120.400 -0.248 0.000 2.007 176 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 176 K C 0.600 177.076 176.600 -0.206 0.000 1.047 176 K CA 1.175 57.353 56.287 -0.181 0.000 0.937 176 K CB 0.033 32.466 32.500 -0.112 0.000 0.718 176 K HN 0.212 nan 8.250 nan 0.000 0.438 177 N N 0.197 118.748 118.700 -0.248 0.000 2.757 177 N HA 0.131 4.871 4.740 -0.000 0.000 0.296 177 N C -2.307 173.005 175.510 -0.331 0.000 1.874 177 N CA -1.158 51.773 53.050 -0.199 0.000 0.885 177 N CB 1.363 39.824 38.487 -0.044 0.000 1.242 177 N HN -0.040 nan 8.380 nan 0.000 0.488 178 P HA -0.221 nan 4.420 nan 0.000 0.217 178 P C 1.436 178.478 177.300 -0.429 0.000 1.148 178 P CA 1.122 63.693 63.100 -0.882 0.000 0.828 178 P CB 0.328 31.547 31.700 -0.802 0.000 0.783 179 S N -0.704 114.911 115.700 -0.142 0.000 2.420 179 S HA -0.177 4.293 4.470 -0.000 0.000 0.237 179 S C 1.984 176.618 174.600 0.056 0.000 1.023 179 S CA 1.024 59.235 58.200 0.018 0.000 0.991 179 S CB -0.677 62.534 63.200 0.018 0.000 0.792 179 S HN -0.007 nan 8.310 nan 0.000 0.488 180 R N -1.273 119.290 120.500 0.105 0.000 2.313 180 R HA 0.224 4.564 4.340 -0.000 0.000 0.199 180 R C 0.651 177.133 176.300 0.304 0.000 0.958 180 R CA 0.686 56.907 56.100 0.203 0.000 1.047 180 R CB -0.088 30.350 30.300 0.230 0.000 0.955 180 R HN 0.402 nan 8.270 nan 0.000 0.481 181 F N -2.229 117.655 119.950 -0.111 0.000 2.522 181 F HA 0.178 4.705 4.527 -0.000 0.000 0.275 181 F C 2.095 177.877 175.800 -0.031 0.000 0.890 181 F CA 0.176 58.141 58.000 -0.057 0.000 1.157 181 F CB -0.826 38.209 39.000 0.059 0.000 1.117 181 F HN -0.029 nan 8.300 nan 0.000 0.787 182 H N 0.716 119.992 119.070 0.345 0.000 2.267 182 H HA -0.227 4.329 4.556 -0.000 0.000 0.291 182 H C 2.024 177.426 175.328 0.123 0.000 1.094 182 H CA 2.003 58.174 56.048 0.205 0.000 1.227 182 H CB -0.848 29.008 29.762 0.156 0.000 1.351 182 H HN 0.320 nan 8.280 nan 0.000 0.483 183 E N 0.661 120.992 120.200 0.219 0.000 2.072 183 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 183 E C 0.760 177.406 176.600 0.076 0.000 0.985 183 E CA 0.358 56.831 56.400 0.123 0.000 0.801 183 E CB 0.117 29.875 29.700 0.097 0.000 0.750 183 E HN 0.179 nan 8.360 nan 0.000 0.452 184 M N 1.508 121.143 119.600 0.058 0.000 3.709 184 M HA 0.093 4.573 4.480 -0.000 0.000 0.197 184 M C 0.381 176.672 176.300 -0.016 0.000 1.511 184 M CA 0.151 55.452 55.300 0.002 0.000 1.688 184 M CB -0.837 31.739 32.600 -0.040 0.000 1.109 184 M HN 0.114 nan 8.290 nan 0.000 0.561 185 G N 2.307 111.117 108.800 0.017 0.000 2.040 185 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.246 185 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.246 185 G C 0.287 175.181 174.900 -0.009 0.000 0.758 185 G CA 0.698 45.807 45.100 0.015 0.000 1.069 185 G HN 0.810 nan 8.290 nan 0.000 0.367 186 A N 1.363 124.188 122.820 0.008 0.000 2.504 186 A HA 1.011 5.331 4.320 -0.000 0.000 0.285 186 A C 0.053 177.667 177.584 0.050 0.000 1.261 186 A CA -0.610 51.416 52.037 -0.017 0.000 0.741 186 A CB 1.719 20.637 19.000 -0.137 0.000 1.327 186 A HN 0.866 nan 8.150 nan 0.000 0.441 187 R N -0.287 120.230 120.500 0.027 0.000 2.643 187 R HA 0.581 4.921 4.340 -0.000 0.000 0.269 187 R C -2.361 173.911 176.300 -0.047 0.000 1.037 187 R CA -0.569 55.537 56.100 0.011 0.000 0.894 187 R CB 1.462 31.765 30.300 0.005 0.000 1.238 187 R HN 0.590 nan 8.270 nan 0.000 0.459 188 I N 4.069 124.543 120.570 -0.160 0.000 2.686 188 I HA 0.327 4.497 4.170 -0.000 0.000 0.295 188 I C -1.478 174.521 176.117 -0.198 0.000 1.114 188 I CA -2.259 58.900 61.300 -0.235 0.000 1.038 188 I CB 1.679 39.337 38.000 -0.571 0.000 1.238 188 I HN 0.579 nan 8.210 nan 0.000 0.420 189 P HA -0.318 nan 4.420 nan 0.000 0.224 189 P C 0.626 177.858 177.300 -0.113 0.000 0.837 189 P CA 2.619 65.660 63.100 -0.098 0.000 1.060 189 P CB 0.200 31.856 31.700 -0.074 0.000 0.717 190 K N -5.048 115.279 120.400 -0.122 0.000 2.764 190 K HA -0.096 4.224 4.320 -0.000 0.000 0.419 190 K C 0.720 177.222 176.600 -0.163 0.000 0.437 190 K CA 1.079 57.319 56.287 -0.077 0.000 1.850 190 K CB -1.855 30.634 32.500 -0.019 0.000 0.761 190 K HN 0.460 nan 8.250 nan 0.000 0.403 191 G N 1.493 110.084 108.800 -0.347 0.000 2.975 191 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 191 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 191 G C -1.051 173.434 174.900 -0.691 0.000 1.587 191 G CA -0.320 44.238 45.100 -0.903 0.000 1.052 191 G HN 0.013 nan 8.290 nan 0.000 0.545 192 V N 3.103 122.852 119.914 -0.275 0.000 2.427 192 V HA 0.552 4.672 4.120 -0.000 0.000 0.286 192 V C 0.171 176.485 176.094 0.367 0.000 1.034 192 V CA -0.760 61.579 62.300 0.064 0.000 0.893 192 V CB 1.532 33.407 31.823 0.086 0.000 0.982 192 V HN 0.667 nan 8.190 nan 0.000 0.452 193 L N 5.366 126.850 121.223 0.435 0.000 2.331 193 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 193 L C -0.766 176.199 176.870 0.159 0.000 1.022 193 L CA -0.385 54.631 54.840 0.293 0.000 0.812 193 L CB 1.397 43.543 42.059 0.144 0.000 1.257 193 L HN 0.473 nan 8.230 nan 0.000 0.435 194 L N 4.876 126.168 121.223 0.114 0.000 2.309 194 L HA 0.489 4.829 4.340 -0.000 0.000 0.282 194 L C -0.817 176.093 176.870 0.066 0.000 1.036 194 L CA -0.845 54.057 54.840 0.103 0.000 0.806 194 L CB 1.845 43.989 42.059 0.141 0.000 1.220 194 L HN 0.347 nan 8.230 nan 0.000 0.429 195 V N 2.322 122.271 119.914 0.057 0.000 2.357 195 V HA 0.874 4.994 4.120 -0.000 0.000 0.284 195 V C 0.337 176.456 176.094 0.042 0.000 1.018 195 V CA -0.178 62.146 62.300 0.040 0.000 0.841 195 V CB 1.276 33.118 31.823 0.031 0.000 0.991 195 V HN 1.018 nan 8.190 nan 0.000 0.437 196 G N 5.958 114.782 108.800 0.041 0.000 2.338 196 G HA2 0.479 4.439 3.960 -0.000 0.000 0.295 196 G HA3 0.479 4.439 3.960 -0.000 0.000 0.295 196 G C -3.520 171.405 174.900 0.041 0.000 1.461 196 G CA -0.797 44.327 45.100 0.040 0.000 0.817 196 G HN 0.449 nan 8.290 nan 0.000 0.556 197 P HA 0.290 nan 4.420 nan 0.000 0.274 197 P C -2.582 174.745 177.300 0.045 0.000 1.264 197 P CA -0.938 62.185 63.100 0.037 0.000 0.795 197 P CB -0.074 31.647 31.700 0.035 0.000 1.064 198 P HA 0.245 nan 4.420 nan 0.000 0.280 198 P C 0.087 177.409 177.300 0.037 0.000 1.300 198 P CA 0.578 63.706 63.100 0.046 0.000 0.785 198 P CB -0.215 31.510 31.700 0.041 0.000 0.874 199 G N 1.966 110.789 108.800 0.039 0.000 2.600 199 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.251 199 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.251 199 G C 0.228 175.133 174.900 0.009 0.000 1.142 199 G CA -0.280 44.829 45.100 0.015 0.000 0.994 199 G HN 0.366 nan 8.290 nan 0.000 0.511 200 V N -1.020 118.913 119.914 0.032 0.000 2.996 200 V HA 0.671 4.791 4.120 -0.000 0.000 0.235 200 V C 2.009 178.131 176.094 0.046 0.000 1.205 200 V CA 1.754 64.073 62.300 0.033 0.000 1.225 200 V CB 0.858 32.707 31.823 0.043 0.000 0.995 200 V HN 1.668 nan 8.190 nan 0.000 0.484 201 G N -0.918 107.933 108.800 0.085 0.000 4.589 201 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 201 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 201 G C 0.810 175.809 174.900 0.165 0.000 0.678 201 G CA -0.018 45.173 45.100 0.152 0.000 0.859 201 G HN 0.136 nan 8.290 nan 0.000 0.650 202 K N 0.765 121.252 120.400 0.145 0.000 1.994 202 K HA -0.108 4.212 4.320 -0.000 0.000 0.229 202 K C 2.393 179.124 176.600 0.218 0.000 1.007 202 K CA 2.042 58.437 56.287 0.181 0.000 1.072 202 K CB -1.023 31.592 32.500 0.191 0.000 0.735 202 K HN 0.144 nan 8.250 nan 0.000 0.461 203 T N 0.670 115.362 114.554 0.229 0.000 2.624 203 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 203 T C 1.824 176.507 174.700 -0.029 0.000 1.041 203 T CA 2.189 64.311 62.100 0.038 0.000 1.159 203 T CB -0.804 68.026 68.868 -0.063 0.000 0.863 203 T HN 0.421 nan 8.240 nan 0.000 0.434 204 H N 0.564 119.601 119.070 -0.055 0.000 2.450 204 H HA -0.130 4.426 4.556 -0.000 0.000 0.291 204 H C 1.860 177.153 175.328 -0.059 0.000 1.128 204 H CA 1.434 57.447 56.048 -0.059 0.000 1.203 204 H CB -0.419 29.336 29.762 -0.012 0.000 1.356 204 H HN 0.145 nan 8.280 nan 0.000 0.503 205 L N -0.556 120.621 121.223 -0.077 0.000 2.202 205 L HA 0.237 4.577 4.340 -0.000 0.000 0.205 205 L C 2.610 179.474 176.870 -0.009 0.000 1.083 205 L CA 1.524 56.309 54.840 -0.092 0.000 0.790 205 L CB -1.535 40.504 42.059 -0.033 0.000 0.942 205 L HN 0.441 nan 8.230 nan 0.000 0.452 206 A N -0.551 122.296 122.820 0.045 0.000 1.933 206 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 206 A C 2.471 179.829 177.584 -0.377 0.000 1.175 206 A CA 1.496 53.613 52.037 0.132 0.000 0.628 206 A CB -0.498 18.846 19.000 0.572 0.000 0.814 206 A HN 0.330 nan 8.150 nan 0.000 0.444 207 R N -0.494 119.459 120.500 -0.911 0.000 2.083 207 R HA -0.139 4.200 4.340 -0.000 0.000 0.237 207 R C 2.275 178.174 176.300 -0.668 0.000 1.137 207 R CA 1.415 56.640 56.100 -1.459 0.000 0.951 207 R CB -0.383 29.420 30.300 -0.827 0.000 0.851 207 R HN 0.467 nan 8.270 nan 0.000 0.434 208 A N 0.082 122.693 122.820 -0.348 0.000 2.125 208 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 208 A C 2.144 179.718 177.584 -0.016 0.000 1.156 208 A CA 1.046 53.015 52.037 -0.113 0.000 0.671 208 A CB -0.224 18.760 19.000 -0.027 0.000 0.794 208 A HN 0.208 nan 8.150 nan 0.000 0.459 209 V N -0.146 119.765 119.914 -0.006 0.000 2.244 209 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 209 V C 3.055 179.004 176.094 -0.242 0.000 1.042 209 V CA 1.912 64.118 62.300 -0.156 0.000 1.006 209 V CB -1.312 30.534 31.823 0.040 0.000 0.641 209 V HN 0.590 nan 8.190 nan 0.000 0.446 210 A N 0.442 123.152 122.820 -0.185 0.000 2.042 210 A HA -0.198 4.122 4.320 -0.000 0.000 0.222 210 A C 2.302 179.793 177.584 -0.154 0.000 1.167 210 A CA 2.184 54.144 52.037 -0.127 0.000 0.649 210 A CB -1.122 17.832 19.000 -0.076 0.000 0.809 210 A HN 0.599 nan 8.150 nan 0.000 0.457 211 G N -1.311 107.367 108.800 -0.204 0.000 2.430 211 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.216 211 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.216 211 G C 1.404 176.186 174.900 -0.196 0.000 1.146 211 G CA 1.041 46.041 45.100 -0.168 0.000 0.793 211 G HN 0.561 nan 8.290 nan 0.000 0.537 212 E N -0.010 119.993 120.200 -0.329 0.000 2.447 212 E HA 0.363 4.713 4.350 -0.000 0.000 0.195 212 E C 2.251 178.674 176.600 -0.294 0.000 1.028 212 E CA 0.751 56.926 56.400 -0.375 0.000 0.876 212 E CB 0.091 29.355 29.700 -0.727 0.000 0.885 212 E HN 0.258 nan 8.360 nan 0.000 0.500 213 A N 0.433 123.100 122.820 -0.256 0.000 2.115 213 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 213 A C 0.017 177.529 177.584 -0.119 0.000 1.169 213 A CA 0.211 52.144 52.037 -0.174 0.000 0.787 213 A CB -0.119 18.796 19.000 -0.143 0.000 0.858 213 A HN 0.178 nan 8.150 nan 0.000 0.474 214 R N -1.432 119.005 120.500 -0.105 0.000 2.331 214 R HA -0.049 4.291 4.340 -0.000 0.000 0.335 214 R C -1.226 175.047 176.300 -0.045 0.000 1.089 214 R CA 0.546 56.605 56.100 -0.068 0.000 0.921 214 R CB -2.129 28.131 30.300 -0.067 0.000 2.657 214 R HN 0.375 nan 8.270 nan 0.000 0.496 215 V N 2.987 122.894 119.914 -0.011 0.000 3.236 215 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 215 V C -2.330 173.813 176.094 0.081 0.000 1.491 215 V CA -1.776 60.537 62.300 0.022 0.000 1.037 215 V CB 2.816 34.648 31.823 0.014 0.000 1.160 215 V HN 0.387 nan 8.190 nan 0.000 0.453 216 P HA 0.189 nan 4.420 nan 0.000 0.268 216 P C -0.850 176.541 177.300 0.151 0.000 1.282 216 P CA 0.177 63.362 63.100 0.141 0.000 0.880 216 P CB -0.318 31.511 31.700 0.216 0.000 0.971 217 F N 5.790 125.743 119.950 0.006 0.000 2.509 217 F HA 0.261 4.788 4.527 -0.000 0.000 0.350 217 F C 0.181 175.980 175.800 -0.001 0.000 1.220 217 F CA -0.968 57.037 58.000 0.009 0.000 1.151 217 F CB -0.549 38.446 39.000 -0.009 0.000 1.379 217 F HN 0.150 nan 8.300 nan 0.000 0.610 218 I N 4.074 124.473 120.570 -0.285 0.000 2.696 218 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 218 I C 0.426 176.263 176.117 -0.468 0.000 1.129 218 I CA -0.030 61.085 61.300 -0.308 0.000 1.410 218 I CB 0.818 38.686 38.000 -0.219 0.000 1.399 218 I HN 0.520 nan 8.210 nan 0.000 0.579 219 T N 2.110 116.486 114.554 -0.295 0.000 2.893 219 T HA 0.858 5.208 4.350 -0.000 0.000 0.293 219 T C -0.759 173.917 174.700 -0.040 0.000 1.027 219 T CA -0.927 61.064 62.100 -0.182 0.000 0.988 219 T CB 1.940 70.706 68.868 -0.170 0.000 1.043 219 T HN 0.812 nan 8.240 nan 0.000 0.461 220 A N 1.551 124.425 122.820 0.089 0.000 2.429 220 A HA 0.733 5.053 4.320 -0.000 0.000 0.289 220 A C -0.007 177.736 177.584 0.265 0.000 1.043 220 A CA -0.793 51.333 52.037 0.149 0.000 0.722 220 A CB 1.409 20.565 19.000 0.260 0.000 1.243 220 A HN 1.177 nan 8.150 nan 0.000 0.415 221 S N 2.139 117.944 115.700 0.174 0.000 2.448 221 S HA 0.416 4.886 4.470 -0.000 0.000 0.279 221 S C 1.403 176.182 174.600 0.298 0.000 1.195 221 S CA 0.252 58.567 58.200 0.191 0.000 1.051 221 S CB 0.677 63.937 63.200 0.099 0.000 0.948 221 S HN 1.498 nan 8.310 nan 0.000 0.493 222 G N 3.596 112.585 108.800 0.316 0.000 2.432 222 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 222 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 222 G C 1.597 176.667 174.900 0.284 0.000 1.135 222 G CA 0.792 46.111 45.100 0.365 0.000 0.767 222 G HN 0.727 nan 8.290 nan 0.000 0.550 223 S N 0.701 116.495 115.700 0.156 0.000 2.374 223 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 223 S C 2.030 176.676 174.600 0.076 0.000 1.037 223 S CA 1.804 60.059 58.200 0.091 0.000 1.024 223 S CB -0.300 62.934 63.200 0.056 0.000 0.861 223 S HN 0.488 nan 8.310 nan 0.000 0.456 224 D N 0.120 120.548 120.400 0.046 0.000 2.264 224 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 224 D C 1.408 177.661 176.300 -0.078 0.000 0.966 224 D CA 0.640 54.607 54.000 -0.054 0.000 0.864 224 D CB -0.482 40.233 40.800 -0.140 0.000 0.933 224 D HN 0.473 nan 8.370 nan 0.000 0.499 225 F N 0.683 120.627 119.950 -0.010 0.000 2.365 225 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 225 F C 2.158 177.951 175.800 -0.012 0.000 1.090 225 F CA 0.591 58.588 58.000 -0.005 0.000 1.408 225 F CB 0.180 39.179 39.000 -0.002 0.000 1.060 225 F HN -0.117 nan 8.300 nan 0.000 0.534 226 V N -2.888 117.110 119.914 0.141 0.000 3.635 226 V HA 0.060 4.180 4.120 -0.000 0.000 0.266 226 V C 1.422 177.506 176.094 -0.018 0.000 1.316 226 V CA 0.288 62.624 62.300 0.060 0.000 1.060 226 V CB -0.091 31.760 31.823 0.047 0.000 0.820 226 V HN 0.075 nan 8.190 nan 0.000 0.447 227 E N 0.355 120.533 120.200 -0.037 0.000 2.347 227 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 227 E C 1.503 177.986 176.600 -0.195 0.000 1.008 227 E CA 0.806 57.148 56.400 -0.097 0.000 0.852 227 E CB -0.045 29.614 29.700 -0.069 0.000 0.783 227 E HN 0.581 nan 8.360 nan 0.000 0.505 228 M N -0.805 118.699 119.600 -0.160 0.000 2.257 228 M HA 0.196 4.676 4.480 -0.000 0.000 0.206 228 M C -0.097 175.921 176.300 -0.469 0.000 1.454 228 M CA 0.747 55.927 55.300 -0.201 0.000 1.790 228 M CB 0.185 32.799 32.600 0.023 0.000 1.061 228 M HN -0.131 nan 8.290 nan 0.000 0.861 229 F N -1.531 118.425 119.950 0.010 0.000 2.764 229 F HA 0.459 4.986 4.527 -0.000 0.000 0.347 229 F C -0.691 175.120 175.800 0.019 0.000 1.151 229 F CA -1.236 56.771 58.000 0.012 0.000 1.021 229 F CB 0.823 39.827 39.000 0.007 0.000 1.438 229 F HN -0.083 nan 8.300 nan 0.000 0.516 230 V N 1.620 121.684 119.914 0.250 0.000 2.479 230 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 230 V C 0.823 176.984 176.094 0.112 0.000 1.031 230 V CA 0.767 63.148 62.300 0.136 0.000 1.038 230 V CB -0.139 31.748 31.823 0.108 0.000 0.981 230 V HN 1.068 nan 8.190 nan 0.000 0.478 231 G N 3.705 112.559 108.800 0.090 0.000 2.550 231 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.233 231 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.233 231 G C 0.750 175.703 174.900 0.089 0.000 1.170 231 G CA 0.450 45.596 45.100 0.077 0.000 0.693 231 G HN 0.753 nan 8.290 nan 0.000 0.512 232 V N 1.737 121.715 119.914 0.107 0.000 2.407 232 V HA 0.095 4.215 4.120 -0.000 0.000 0.248 232 V C 3.047 179.202 176.094 0.102 0.000 1.055 232 V CA 2.910 65.273 62.300 0.106 0.000 1.049 232 V CB -1.239 30.672 31.823 0.147 0.000 0.662 232 V HN 0.845 nan 8.190 nan 0.000 0.455 233 G N -0.202 108.666 108.800 0.113 0.000 2.408 233 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 233 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 233 G C 1.693 176.711 174.900 0.197 0.000 1.150 233 G CA 0.939 46.118 45.100 0.132 0.000 0.776 233 G HN 0.618 nan 8.290 nan 0.000 0.542 234 A N 0.880 123.790 122.820 0.149 0.000 2.014 234 A HA 0.459 4.779 4.320 -0.000 0.000 0.218 234 A C 2.728 180.405 177.584 0.154 0.000 1.163 234 A CA 1.743 53.868 52.037 0.147 0.000 0.652 234 A CB -0.506 18.552 19.000 0.096 0.000 0.808 234 A HN 0.621 nan 8.150 nan 0.000 0.449 235 A N 0.322 123.215 122.820 0.123 0.000 1.858 235 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 235 A C 2.135 179.789 177.584 0.117 0.000 1.190 235 A CA 2.090 54.189 52.037 0.103 0.000 0.617 235 A CB -0.516 18.527 19.000 0.072 0.000 0.827 235 A HN 0.417 nan 8.150 nan 0.000 0.443 236 R N 0.219 120.779 120.500 0.099 0.000 2.153 236 R HA -0.167 4.173 4.340 -0.000 0.000 0.252 236 R C 1.711 178.126 176.300 0.191 0.000 1.158 236 R CA 2.350 58.471 56.100 0.035 0.000 0.975 236 R CB -1.240 28.947 30.300 -0.189 0.000 0.871 236 R HN 0.387 nan 8.270 nan 0.000 0.450 237 V N -0.311 119.827 119.914 0.374 0.000 2.255 237 V HA -0.082 4.038 4.120 -0.000 0.000 0.243 237 V C 2.487 178.785 176.094 0.340 0.000 1.038 237 V CA 1.862 64.415 62.300 0.421 0.000 1.008 237 V CB -0.741 31.303 31.823 0.369 0.000 0.645 237 V HN 0.266 nan 8.190 nan 0.000 0.449 238 R N -0.071 120.582 120.500 0.256 0.000 2.117 238 R HA -0.225 4.115 4.340 -0.000 0.000 0.243 238 R C 2.115 178.530 176.300 0.191 0.000 1.143 238 R CA 2.104 58.332 56.100 0.213 0.000 0.968 238 R CB -0.364 30.017 30.300 0.135 0.000 0.863 238 R HN 0.566 nan 8.270 nan 0.000 0.444 239 D N 0.163 120.648 120.400 0.141 0.000 2.137 239 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 239 D C 1.881 178.230 176.300 0.082 0.000 0.970 239 D CA 0.739 54.796 54.000 0.096 0.000 0.837 239 D CB -0.108 40.725 40.800 0.054 0.000 0.981 239 D HN 0.187 nan 8.370 nan 0.000 0.475 240 L N -0.810 120.445 121.223 0.053 0.000 2.187 240 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 240 L C 1.911 178.727 176.870 -0.090 0.000 1.100 240 L CA 1.512 56.318 54.840 -0.056 0.000 0.765 240 L CB -0.509 41.485 42.059 -0.109 0.000 0.904 240 L HN -0.100 nan 8.230 nan 0.000 0.437 241 F N -0.211 119.816 119.950 0.129 0.000 2.416 241 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 241 F C 2.480 178.366 175.800 0.142 0.000 1.099 241 F CA 0.785 58.884 58.000 0.165 0.000 1.427 241 F CB -0.009 39.113 39.000 0.203 0.000 1.079 241 F HN 0.111 nan 8.300 nan 0.000 0.536 242 E N -0.208 120.153 120.200 0.268 0.000 2.077 242 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 242 E C 2.079 178.758 176.600 0.132 0.000 0.989 242 E CA 1.612 58.118 56.400 0.176 0.000 0.800 242 E CB -0.100 29.677 29.700 0.128 0.000 0.746 242 E HN 0.230 nan 8.360 nan 0.000 0.452 243 T N 0.419 115.029 114.554 0.093 0.000 2.684 243 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 243 T C 1.828 176.563 174.700 0.058 0.000 1.036 243 T CA 1.419 63.548 62.100 0.048 0.000 1.148 243 T CB -0.203 68.650 68.868 -0.026 0.000 0.863 243 T HN 0.264 nan 8.240 nan 0.000 0.436 244 A N 0.903 123.755 122.820 0.053 0.000 1.972 244 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 244 A C 2.191 179.831 177.584 0.093 0.000 1.169 244 A CA 1.781 53.851 52.037 0.055 0.000 0.635 244 A CB -0.457 18.587 19.000 0.073 0.000 0.810 244 A HN 0.465 nan 8.150 nan 0.000 0.446 245 K N -0.283 120.181 120.400 0.108 0.000 2.032 245 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 245 K C 2.264 178.901 176.600 0.061 0.000 1.048 245 K CA 1.550 57.876 56.287 0.064 0.000 0.927 245 K CB -0.149 32.403 32.500 0.086 0.000 0.712 245 K HN 0.468 nan 8.250 nan 0.000 0.441 246 R N -0.690 119.871 120.500 0.102 0.000 2.120 246 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 246 R C 0.651 176.970 176.300 0.031 0.000 1.123 246 R CA 1.083 57.227 56.100 0.074 0.000 0.975 246 R CB -0.301 30.063 30.300 0.107 0.000 0.866 246 R HN 0.271 nan 8.270 nan 0.000 0.446 247 H N 0.016 119.079 119.070 -0.011 0.000 2.638 247 H HA 0.314 4.870 4.556 -0.000 0.000 0.232 247 H C -0.612 174.698 175.328 -0.029 0.000 1.756 247 H CA -0.309 55.729 56.048 -0.017 0.000 1.234 247 H CB 0.197 29.952 29.762 -0.010 0.000 1.616 247 H HN 0.184 nan 8.280 nan 0.000 0.510 248 A N 2.468 125.297 122.820 0.015 0.000 2.260 248 A HA 0.453 4.773 4.320 -0.000 0.000 0.308 248 A C -1.807 175.742 177.584 -0.057 0.000 1.254 248 A CA -1.279 50.745 52.037 -0.023 0.000 0.874 248 A CB 0.281 19.258 19.000 -0.037 0.000 1.153 248 A HN 0.297 nan 8.150 nan 0.000 0.527 249 P HA 0.714 nan 4.420 nan 0.000 0.280 249 P C -0.322 176.968 177.300 -0.018 0.000 1.272 249 P CA -0.312 62.733 63.100 -0.092 0.000 0.819 249 P CB 1.072 32.643 31.700 -0.214 0.000 1.122 250 C N -1.677 117.630 119.300 0.013 0.000 3.266 250 C HA 0.774 5.234 4.460 -0.000 0.000 0.369 250 C C -1.281 173.774 174.990 0.107 0.000 1.580 250 C CA -0.832 58.226 59.018 0.068 0.000 1.165 250 C CB 0.230 28.017 27.740 0.078 0.000 1.835 250 C HN 0.477 nan 8.230 nan 0.000 0.433 251 I N 0.924 121.588 120.570 0.157 0.000 2.582 251 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 251 I C -0.788 175.401 176.117 0.119 0.000 1.066 251 I CA -0.584 60.845 61.300 0.215 0.000 1.053 251 I CB 2.294 40.541 38.000 0.411 0.000 1.241 251 I HN 0.611 nan 8.210 nan 0.000 0.421 252 V N 5.902 125.893 119.914 0.128 0.000 2.257 252 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 252 V C -0.404 175.759 176.094 0.116 0.000 1.040 252 V CA -0.578 61.757 62.300 0.059 0.000 0.813 252 V CB 0.432 32.315 31.823 0.100 0.000 1.065 252 V HN 0.465 nan 8.190 nan 0.000 0.457 253 F N 5.789 125.652 119.950 -0.146 0.000 2.396 253 F HA 0.629 5.156 4.527 -0.000 0.000 0.343 253 F C -0.013 175.787 175.800 0.001 0.000 1.104 253 F CA -0.520 57.456 58.000 -0.041 0.000 1.161 253 F CB 0.779 39.669 39.000 -0.182 0.000 1.146 253 F HN 0.258 nan 8.300 nan 0.000 0.522 254 I N 5.240 125.495 120.570 -0.525 0.000 2.411 254 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 254 I C -0.623 175.148 176.117 -0.578 0.000 1.012 254 I CA -0.547 60.554 61.300 -0.332 0.000 1.119 254 I CB 0.975 38.856 38.000 -0.199 0.000 1.261 254 I HN 0.551 nan 8.210 nan 0.000 0.448 255 D N 3.788 124.129 120.400 -0.097 0.000 2.348 255 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 255 D C 0.472 176.802 176.300 0.050 0.000 1.110 255 D CA 0.228 54.291 54.000 0.105 0.000 0.967 255 D CB 0.955 42.027 40.800 0.453 0.000 1.139 255 D HN 0.509 nan 8.370 nan 0.000 0.466 256 E N 0.052 120.282 120.200 0.051 0.000 2.539 256 E HA -0.254 4.096 4.350 -0.000 0.000 0.253 256 E C 0.871 177.452 176.600 -0.031 0.000 1.145 256 E CA 0.135 56.550 56.400 0.026 0.000 0.738 256 E CB -1.238 28.499 29.700 0.061 0.000 1.308 256 E HN 0.500 nan 8.360 nan 0.000 0.409 257 I N -0.035 120.476 120.570 -0.098 0.000 2.530 257 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 257 I C 1.361 177.395 176.117 -0.139 0.000 1.179 257 I CA 1.942 63.140 61.300 -0.170 0.000 1.440 257 I CB 0.032 37.868 38.000 -0.273 0.000 1.087 257 I HN 0.254 nan 8.210 nan 0.000 0.440 258 D N 1.387 121.734 120.400 -0.089 0.000 2.106 258 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 258 D C 2.315 178.584 176.300 -0.052 0.000 0.997 258 D CA 1.725 55.687 54.000 -0.064 0.000 0.834 258 D CB -0.522 40.257 40.800 -0.035 0.000 0.956 258 D HN 0.464 nan 8.370 nan 0.000 0.448 259 A N 0.244 123.046 122.820 -0.031 0.000 2.084 259 A HA -0.150 4.170 4.320 -0.000 0.000 0.221 259 A C 2.206 179.774 177.584 -0.027 0.000 1.161 259 A CA 1.423 53.453 52.037 -0.012 0.000 0.653 259 A CB -0.554 18.458 19.000 0.020 0.000 0.802 259 A HN 0.194 nan 8.150 nan 0.000 0.457 260 V N -1.067 118.805 119.914 -0.069 0.000 2.391 260 V HA 0.134 4.254 4.120 -0.000 0.000 0.237 260 V C 1.845 177.880 176.094 -0.099 0.000 1.046 260 V CA 1.085 63.320 62.300 -0.107 0.000 1.053 260 V CB -1.213 30.489 31.823 -0.202 0.000 0.704 260 V HN 0.506 nan 8.190 nan 0.000 0.475 261 G N 1.570 110.301 108.800 -0.116 0.000 3.286 261 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 261 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 261 G C -0.051 174.803 174.900 -0.075 0.000 0.974 261 G CA -0.222 44.814 45.100 -0.107 0.000 1.635 261 G HN 0.283 nan 8.290 nan 0.000 0.535 262 R N 0.272 120.739 120.500 -0.054 0.000 2.888 262 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 262 R C -0.555 175.727 176.300 -0.030 0.000 1.045 262 R CA -0.804 55.273 56.100 -0.038 0.000 0.962 262 R CB 2.440 32.722 30.300 -0.030 0.000 1.210 262 R HN 0.328 nan 8.270 nan 0.000 0.479 273 D N 1.157 121.559 120.400 0.004 0.000 2.323 273 D HA 0.116 4.756 4.640 -0.000 0.000 0.218 273 D C 1.469 177.775 176.300 0.010 0.000 0.973 273 D CA 0.401 54.406 54.000 0.009 0.000 0.890 273 D CB 0.416 41.225 40.800 0.016 0.000 1.011 273 D HN 0.251 nan 8.370 nan 0.000 0.499 274 E N 0.981 121.185 120.200 0.006 0.000 2.063 274 E HA -0.275 4.075 4.350 -0.000 0.000 0.221 274 E C 2.010 178.616 176.600 0.011 0.000 1.052 274 E CA 1.397 57.800 56.400 0.005 0.000 0.891 274 E CB 0.035 29.731 29.700 -0.006 0.000 0.792 274 E HN 0.133 nan 8.360 nan 0.000 0.482 275 R N -0.020 120.481 120.500 0.002 0.000 2.148 275 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 275 R C 2.352 178.647 176.300 -0.008 0.000 1.103 275 R CA 1.317 57.415 56.100 -0.004 0.000 0.983 275 R CB -0.148 30.143 30.300 -0.014 0.000 0.874 275 R HN 0.233 nan 8.270 nan 0.000 0.451 276 E N 0.953 121.151 120.200 -0.004 0.000 2.051 276 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 276 E C 1.789 178.391 176.600 0.002 0.000 0.991 276 E CA 1.402 57.799 56.400 -0.006 0.000 0.799 276 E CB -0.027 29.671 29.700 -0.003 0.000 0.748 276 E HN 0.144 nan 8.360 nan 0.000 0.449 277 Q N -0.024 119.786 119.800 0.017 0.000 2.012 277 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 277 Q C 2.431 178.455 176.000 0.039 0.000 1.009 277 Q CA 2.549 58.373 55.803 0.034 0.000 0.866 277 Q CB -1.036 27.733 28.738 0.051 0.000 0.945 277 Q HN 0.418 nan 8.270 nan 0.000 0.414 278 T N 1.756 116.337 114.554 0.044 0.000 2.867 278 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 278 T C 1.920 176.598 174.700 -0.035 0.000 1.057 278 T CA 0.823 62.941 62.100 0.031 0.000 1.136 278 T CB -0.246 68.642 68.868 0.033 0.000 0.874 278 T HN 0.084 nan 8.240 nan 0.000 0.466 279 L N 1.636 122.836 121.223 -0.038 0.000 1.988 279 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 279 L C 2.151 178.995 176.870 -0.045 0.000 1.071 279 L CA 1.665 56.472 54.840 -0.056 0.000 0.744 279 L CB -0.641 41.389 42.059 -0.049 0.000 0.893 279 L HN 0.052 nan 8.230 nan 0.000 0.433 280 N N -0.989 117.694 118.700 -0.028 0.000 2.166 280 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 280 N C 1.871 177.363 175.510 -0.031 0.000 1.019 280 N CA 0.997 54.030 53.050 -0.029 0.000 0.856 280 N CB -0.117 38.360 38.487 -0.017 0.000 0.993 280 N HN 0.323 nan 8.380 nan 0.000 0.426 281 Q N 0.248 120.043 119.800 -0.009 0.000 2.016 281 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 281 Q C 1.894 177.884 176.000 -0.016 0.000 0.978 281 Q CA 0.794 56.602 55.803 0.009 0.000 0.833 281 Q CB -0.739 28.037 28.738 0.064 0.000 0.895 281 Q HN 0.327 nan 8.270 nan 0.000 0.427 282 L N -0.199 121.018 121.223 -0.010 0.000 2.081 282 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 282 L C 1.842 178.634 176.870 -0.131 0.000 1.080 282 L CA 1.596 56.429 54.840 -0.012 0.000 0.754 282 L CB -0.859 41.176 42.059 -0.040 0.000 0.893 282 L HN 0.287 nan 8.230 nan 0.000 0.433 283 L N -1.274 119.882 121.223 -0.111 0.000 1.976 283 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 283 L C 2.463 179.211 176.870 -0.204 0.000 1.071 283 L CA 1.840 56.601 54.840 -0.132 0.000 0.746 283 L CB -0.779 41.229 42.059 -0.084 0.000 0.890 283 L HN 0.118 nan 8.230 nan 0.000 0.432 284 V N -0.611 119.201 119.914 -0.169 0.000 2.594 284 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 284 V C 2.434 178.360 176.094 -0.279 0.000 1.069 284 V CA 1.294 63.488 62.300 -0.176 0.000 1.082 284 V CB -0.703 31.058 31.823 -0.103 0.000 0.680 284 V HN 0.449 nan 8.190 nan 0.000 0.469 285 E N -0.008 119.962 120.200 -0.384 0.000 2.107 285 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 285 E C 2.237 178.151 176.600 -1.143 0.000 0.982 285 E CA 1.114 57.139 56.400 -0.626 0.000 0.809 285 E CB -0.227 29.043 29.700 -0.716 0.000 0.756 285 E HN 0.579 nan 8.360 nan 0.000 0.459 286 M N 0.271 119.233 119.600 -1.063 0.000 2.229 286 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 286 M C 1.059 176.903 176.300 -0.759 0.000 1.063 286 M CA 1.122 55.739 55.300 -1.138 0.000 1.114 286 M CB -0.435 31.840 32.600 -0.541 0.000 1.387 286 M HN -0.147 nan 8.290 nan 0.000 0.420 287 D N 0.451 120.567 120.400 -0.473 0.000 2.338 287 D HA 0.047 4.686 4.640 -0.000 0.000 0.239 287 D C 1.178 177.340 176.300 -0.230 0.000 1.095 287 D CA 0.419 54.257 54.000 -0.270 0.000 0.888 287 D CB 0.002 40.693 40.800 -0.181 0.000 0.899 287 D HN 0.397 nan 8.370 nan 0.000 0.525 288 G N -0.866 107.730 108.800 -0.340 0.000 3.969 288 G HA2 0.152 4.112 3.960 -0.000 0.000 0.291 288 G HA3 0.152 4.112 3.960 -0.000 0.000 0.291 288 G C -0.158 174.794 174.900 0.087 0.000 1.016 288 G CA -0.417 44.599 45.100 -0.140 0.000 0.819 288 G HN 0.152 nan 8.290 nan 0.000 0.493 289 F N 1.197 121.105 119.950 -0.071 0.000 2.391 289 F HA 0.416 4.943 4.527 0.000 0.000 0.359 289 F C 0.761 176.547 175.800 -0.024 0.000 1.122 289 F CA -0.882 57.093 58.000 -0.042 0.000 1.120 289 F CB 1.483 40.455 39.000 -0.047 0.000 1.142 289 F HN 0.025 nan 8.300 nan 0.000 0.483 290 E N 2.427 122.727 120.200 0.167 0.000 2.292 290 E HA 0.183 4.533 4.350 -0.000 0.000 0.258 290 E C 0.712 177.342 176.600 0.050 0.000 1.115 290 E CA -0.572 55.875 56.400 0.078 0.000 0.929 290 E CB 1.344 31.070 29.700 0.044 0.000 1.161 290 E HN 0.552 nan 8.360 nan 0.000 0.453 291 K N 0.373 120.794 120.400 0.035 0.000 1.985 291 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 291 K C 0.963 177.538 176.600 -0.042 0.000 1.047 291 K CA 1.133 57.447 56.287 0.045 0.000 0.932 291 K CB 0.024 32.554 32.500 0.050 0.000 0.716 291 K HN 0.389 nan 8.250 nan 0.000 0.439 292 D N 1.385 121.721 120.400 -0.106 0.000 2.494 292 D HA -0.007 4.633 4.640 -0.000 0.000 0.249 292 D C -0.868 175.245 176.300 -0.311 0.000 1.223 292 D CA 0.544 54.388 54.000 -0.260 0.000 0.865 292 D CB -0.026 40.701 40.800 -0.123 0.000 0.974 292 D HN 0.088 nan 8.370 nan 0.000 0.491 293 T N 0.020 114.419 114.554 -0.260 0.000 2.879 293 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 293 T C -0.534 174.156 174.700 -0.016 0.000 0.993 293 T CA -0.699 61.312 62.100 -0.149 0.000 0.975 293 T CB 1.947 70.775 68.868 -0.067 0.000 0.981 293 T HN 0.046 nan 8.240 nan 0.000 0.439 294 A N 3.423 126.277 122.820 0.056 0.000 2.288 294 A HA 0.911 5.231 4.320 -0.000 0.000 0.320 294 A C -0.571 177.077 177.584 0.107 0.000 1.217 294 A CA -0.702 51.534 52.037 0.333 0.000 0.840 294 A CB 0.218 19.360 19.000 0.237 0.000 1.179 294 A HN 0.954 nan 8.150 nan 0.000 0.504 295 I N 2.419 123.076 120.570 0.145 0.000 2.750 295 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 295 I C -1.875 174.261 176.117 0.030 0.000 1.498 295 I CA -0.205 61.061 61.300 -0.056 0.000 1.078 295 I CB 1.693 39.370 38.000 -0.539 0.000 1.423 295 I HN 0.336 nan 8.210 nan 0.000 0.423 296 V N 8.047 128.020 119.914 0.098 0.000 2.326 296 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 296 V C -0.132 176.035 176.094 0.121 0.000 1.015 296 V CA -0.599 61.758 62.300 0.095 0.000 0.823 296 V CB 1.597 33.499 31.823 0.130 0.000 1.009 296 V HN 0.466 nan 8.190 nan 0.000 0.436 297 V N 6.735 126.706 119.914 0.095 0.000 2.530 297 V HA 0.346 4.466 4.120 -0.000 0.000 0.282 297 V C 0.283 176.446 176.094 0.116 0.000 1.048 297 V CA -0.063 62.325 62.300 0.147 0.000 0.997 297 V CB 1.340 33.288 31.823 0.209 0.000 0.987 297 V HN 0.813 nan 8.190 nan 0.000 0.477 298 M N 3.880 123.619 119.600 0.232 0.000 2.528 298 M HA 0.813 5.293 4.480 -0.000 0.000 0.318 298 M C -0.187 176.165 176.300 0.087 0.000 1.195 298 M CA 0.172 55.626 55.300 0.258 0.000 1.000 298 M CB 1.969 34.852 32.600 0.471 0.000 1.615 298 M HN 0.850 nan 8.290 nan 0.000 0.469 299 A N 1.263 124.090 122.820 0.011 0.000 2.586 299 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 299 A C -2.059 175.425 177.584 -0.167 0.000 1.086 299 A CA -0.315 51.540 52.037 -0.304 0.000 0.665 299 A CB 1.084 19.926 19.000 -0.263 0.000 1.279 299 A HN 1.294 nan 8.150 nan 0.000 0.423 300 A N -0.075 122.633 122.820 -0.188 0.000 2.530 300 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 300 A C -0.647 176.927 177.584 -0.017 0.000 1.059 300 A CA 0.472 52.504 52.037 -0.010 0.000 0.782 300 A CB 1.010 20.101 19.000 0.152 0.000 1.301 300 A HN 2.217 nan 8.150 nan 0.000 0.394 301 T N 0.043 114.590 114.554 -0.012 0.000 2.864 301 T HA 0.462 4.812 4.350 -0.000 0.000 0.299 301 T C 0.680 175.385 174.700 0.008 0.000 1.166 301 T CA -0.092 62.001 62.100 -0.012 0.000 1.007 301 T CB 1.724 70.560 68.868 -0.052 0.000 1.219 301 T HN 0.662 nan 8.240 nan 0.000 0.506 302 N N 1.186 119.893 118.700 0.011 0.000 2.290 302 N HA 0.108 4.848 4.740 -0.000 0.000 0.179 302 N C 0.226 175.741 175.510 0.009 0.000 1.016 302 N CA 0.809 53.870 53.050 0.017 0.000 0.871 302 N CB 0.262 38.761 38.487 0.021 0.000 0.987 302 N HN 0.388 nan 8.380 nan 0.000 0.431 303 R N 0.369 120.868 120.500 -0.001 0.000 2.402 303 R HA 0.277 4.617 4.340 -0.000 0.000 0.290 303 R C -2.132 174.160 176.300 -0.013 0.000 1.321 303 R CA -1.449 54.650 56.100 -0.002 0.000 1.283 303 R CB 1.552 31.852 30.300 -0.000 0.000 1.111 303 R HN 0.214 nan 8.270 nan 0.000 0.578 304 P HA -0.038 nan 4.420 nan 0.000 0.233 304 P C 0.735 178.027 177.300 -0.013 0.000 1.167 304 P CA 0.589 63.677 63.100 -0.021 0.000 0.770 304 P CB 0.407 32.100 31.700 -0.013 0.000 0.837 305 D N 0.653 121.051 120.400 -0.003 0.000 2.133 305 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 305 D C 1.134 177.434 176.300 0.000 0.000 0.997 305 D CA 1.083 55.085 54.000 0.003 0.000 0.840 305 D CB -0.396 40.411 40.800 0.011 0.000 0.947 305 D HN 0.233 nan 8.370 nan 0.000 0.452 306 I N -1.349 119.217 120.570 -0.007 0.000 3.874 306 I HA 0.284 4.454 4.170 -0.000 0.000 0.331 306 I C -0.493 175.610 176.117 -0.025 0.000 1.489 306 I CA -0.481 60.812 61.300 -0.011 0.000 1.187 306 I CB 0.295 38.290 38.000 -0.009 0.000 1.150 306 I HN -0.157 nan 8.210 nan 0.000 0.412 307 L N 1.676 122.880 121.223 -0.031 0.000 2.282 307 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 307 L C 0.186 177.030 176.870 -0.043 0.000 1.033 307 L CA -0.125 54.684 54.840 -0.053 0.000 0.807 307 L CB 0.860 42.875 42.059 -0.074 0.000 1.209 307 L HN 0.156 nan 8.230 nan 0.000 0.423 308 D N 6.456 126.826 120.400 -0.050 0.000 2.662 308 D HA -0.069 4.571 4.640 -0.000 0.000 0.237 308 D C -1.648 174.635 176.300 -0.027 0.000 1.154 308 D CA -0.484 53.494 54.000 -0.038 0.000 0.861 308 D CB 1.424 42.195 40.800 -0.048 0.000 1.146 308 D HN 0.394 nan 8.370 nan 0.000 0.518 309 P HA -0.093 nan 4.420 nan 0.000 0.220 309 P C 0.932 178.240 177.300 0.013 0.000 1.148 309 P CA 0.900 64.007 63.100 0.012 0.000 0.803 309 P CB 0.206 31.924 31.700 0.029 0.000 0.782 310 A N -0.381 122.438 122.820 -0.001 0.000 1.972 310 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 310 A C 2.030 179.616 177.584 0.002 0.000 1.169 310 A CA 1.129 53.165 52.037 -0.003 0.000 0.635 310 A CB -1.660 17.331 19.000 -0.017 0.000 0.810 310 A HN 0.178 nan 8.150 nan 0.000 0.446 311 L N -0.438 120.777 121.223 -0.013 0.000 2.633 311 L HA 0.032 4.372 4.340 -0.000 0.000 0.235 311 L C 1.383 178.281 176.870 0.047 0.000 1.163 311 L CA 0.205 55.038 54.840 -0.012 0.000 0.859 311 L CB 0.107 42.104 42.059 -0.104 0.000 0.973 311 L HN 0.324 nan 8.230 nan 0.000 0.451 312 L N -1.228 120.025 121.223 0.050 0.000 2.817 312 L HA 0.174 4.514 4.340 -0.000 0.000 0.248 312 L C 1.005 177.920 176.870 0.074 0.000 1.133 312 L CA 0.005 54.893 54.840 0.079 0.000 0.935 312 L CB 0.056 42.143 42.059 0.047 0.000 1.266 312 L HN 0.128 nan 8.230 nan 0.000 0.535 313 R N 1.758 122.293 120.500 0.057 0.000 2.802 313 R HA -0.034 4.306 4.340 -0.000 0.000 0.264 313 R C -2.112 174.210 176.300 0.037 0.000 0.996 313 R CA -0.413 55.713 56.100 0.043 0.000 1.123 313 R CB -0.195 30.120 30.300 0.025 0.000 0.996 313 R HN -0.012 nan 8.270 nan 0.000 0.444 314 P HA 0.094 nan 4.420 nan 0.000 0.276 314 P C 0.200 177.499 177.300 -0.002 0.000 1.235 314 P CA 0.573 63.680 63.100 0.012 0.000 0.772 314 P CB 1.258 32.965 31.700 0.011 0.000 0.871 315 G N 3.678 112.470 108.800 -0.013 0.000 2.349 315 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 315 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 315 G C 0.773 175.644 174.900 -0.048 0.000 1.044 315 G CA -0.125 44.959 45.100 -0.028 0.000 0.633 315 G HN 0.541 nan 8.290 nan 0.000 0.506 316 R N -0.626 119.858 120.500 -0.027 0.000 1.128 316 R HA 0.604 4.944 4.340 -0.000 0.000 0.078 316 R C 0.127 176.417 176.300 -0.016 0.000 0.715 316 R CA -0.377 55.718 56.100 -0.008 0.000 2.061 316 R CB -0.352 29.983 30.300 0.058 0.000 0.798 316 R HN 0.065 nan 8.270 nan 0.000 0.757 317 F N 2.648 122.585 119.950 -0.021 0.000 2.651 317 F HA 0.037 4.564 4.527 -0.000 0.000 0.347 317 F C 0.103 175.902 175.800 -0.003 0.000 1.284 317 F CA 0.068 58.064 58.000 -0.006 0.000 1.175 317 F CB -0.113 38.880 39.000 -0.013 0.000 1.542 317 F HN 0.298 nan 8.300 nan 0.000 0.661 318 D N 2.428 122.860 120.400 0.053 0.000 3.088 318 D HA 0.348 4.988 4.640 -0.000 0.000 0.310 318 D C 0.022 176.339 176.300 0.028 0.000 1.351 318 D CA -0.467 53.558 54.000 0.043 0.000 0.921 318 D CB 0.354 41.163 40.800 0.014 0.000 1.045 318 D HN 0.376 nan 8.370 nan 0.000 0.504 319 R N 0.450 120.987 120.500 0.061 0.000 3.466 319 R HA 0.207 4.547 4.340 -0.000 0.000 0.262 319 R C -1.990 174.367 176.300 0.094 0.000 0.997 319 R CA -0.426 55.705 56.100 0.053 0.000 0.978 319 R CB 0.988 31.302 30.300 0.023 0.000 1.256 319 R HN 0.217 nan 8.270 nan 0.000 0.536 320 Q N 3.651 123.497 119.800 0.077 0.000 2.426 320 Q HA 0.459 4.799 4.340 -0.000 0.000 0.278 320 Q C -1.480 174.557 176.000 0.062 0.000 1.007 320 Q CA -0.915 54.941 55.803 0.088 0.000 0.850 320 Q CB 2.191 30.980 28.738 0.085 0.000 1.427 320 Q HN 0.400 nan 8.270 nan 0.000 0.391 321 I N 0.457 121.067 120.570 0.066 0.000 2.474 321 I HA 0.773 4.943 4.170 -0.000 0.000 0.294 321 I C -0.118 176.025 176.117 0.044 0.000 1.005 321 I CA -0.891 60.437 61.300 0.046 0.000 1.113 321 I CB 1.996 40.020 38.000 0.040 0.000 1.289 321 I HN 0.776 nan 8.210 nan 0.000 0.436 322 A N 5.993 128.831 122.820 0.030 0.000 2.316 322 A HA 0.850 5.170 4.320 -0.000 0.000 0.284 322 A C -0.397 177.200 177.584 0.022 0.000 1.115 322 A CA -0.307 51.746 52.037 0.027 0.000 0.812 322 A CB 0.113 19.124 19.000 0.019 0.000 1.064 322 A HN 0.645 nan 8.150 nan 0.000 0.489 323 I N 1.700 122.286 120.570 0.026 0.000 2.420 323 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 323 I C -1.101 175.028 176.117 0.020 0.000 1.019 323 I CA -0.293 61.019 61.300 0.020 0.000 1.130 323 I CB 1.575 39.592 38.000 0.028 0.000 1.262 323 I HN 0.478 nan 8.210 nan 0.000 0.454 324 D N 4.438 124.846 120.400 0.014 0.000 2.351 324 D HA 0.408 5.048 4.640 -0.000 0.000 0.251 324 D C 0.970 177.281 176.300 0.018 0.000 1.137 324 D CA 0.148 54.158 54.000 0.015 0.000 0.879 324 D CB 1.655 42.461 40.800 0.011 0.000 1.181 324 D HN 0.631 nan 8.370 nan 0.000 0.448 325 A N 4.813 127.647 122.820 0.023 0.000 1.823 325 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 325 A C -1.031 176.569 177.584 0.028 0.000 1.227 325 A CA 1.081 53.135 52.037 0.027 0.000 0.616 325 A CB -1.446 17.574 19.000 0.033 0.000 0.874 325 A HN 0.530 nan 8.150 nan 0.000 0.455 326 P HA 0.426 nan 4.420 nan 0.000 0.335 326 P C -0.725 176.593 177.300 0.030 0.000 1.388 326 P CA -0.032 63.092 63.100 0.039 0.000 0.859 326 P CB 0.326 32.059 31.700 0.055 0.000 2.107 327 D N -3.844 116.576 120.400 0.033 0.000 10.001 327 D HA -0.081 4.559 4.640 -0.000 0.000 0.295 327 D C 0.578 176.895 176.300 0.030 0.000 2.868 327 D CA 0.003 54.019 54.000 0.027 0.000 2.701 327 D CB -0.105 40.708 40.800 0.021 0.000 1.895 327 D HN -0.009 nan 8.370 nan 0.000 0.911 328 V N 2.703 122.633 119.914 0.026 0.000 2.302 328 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 328 V C 2.446 178.554 176.094 0.024 0.000 1.036 328 V CA 2.319 64.635 62.300 0.026 0.000 1.020 328 V CB -0.787 31.049 31.823 0.022 0.000 0.657 328 V HN 0.645 nan 8.190 nan 0.000 0.453 329 K N 2.490 122.903 120.400 0.020 0.000 2.281 329 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 329 K C 1.895 178.506 176.600 0.018 0.000 1.046 329 K CA 1.824 58.123 56.287 0.018 0.000 0.938 329 K CB -0.910 31.601 32.500 0.017 0.000 0.737 329 K HN 0.418 nan 8.250 nan 0.000 0.458 330 G N 0.326 109.137 108.800 0.018 0.000 2.603 330 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.214 330 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.214 330 G C 1.510 176.418 174.900 0.012 0.000 1.140 330 G CA -0.129 44.980 45.100 0.015 0.000 0.800 330 G HN 0.246 nan 8.290 nan 0.000 0.533 331 R N -0.068 120.444 120.500 0.019 0.000 2.080 331 R HA 0.096 4.436 4.340 -0.000 0.000 0.222 331 R C 2.253 178.560 176.300 0.011 0.000 1.107 331 R CA 1.067 57.178 56.100 0.019 0.000 0.980 331 R CB -0.096 30.233 30.300 0.048 0.000 0.879 331 R HN 0.357 nan 8.270 nan 0.000 0.439 332 E N 0.843 121.054 120.200 0.018 0.000 2.002 332 E HA -0.313 4.037 4.350 -0.000 0.000 0.213 332 E C 1.784 178.393 176.600 0.017 0.000 1.024 332 E CA 2.178 58.589 56.400 0.018 0.000 0.876 332 E CB -0.139 29.572 29.700 0.019 0.000 0.799 332 E HN 0.201 nan 8.360 nan 0.000 0.497 333 Q N -0.501 119.311 119.800 0.020 0.000 2.146 333 Q HA -0.288 4.052 4.340 -0.000 0.000 0.217 333 Q C 2.379 178.397 176.000 0.031 0.000 1.023 333 Q CA 2.354 58.173 55.803 0.026 0.000 0.903 333 Q CB -0.425 28.328 28.738 0.025 0.000 0.990 333 Q HN 0.455 nan 8.270 nan 0.000 0.413 334 I N -0.261 120.314 120.570 0.008 0.000 2.252 334 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 334 I C 1.909 178.003 176.117 -0.039 0.000 1.102 334 I CA 0.861 62.148 61.300 -0.021 0.000 1.385 334 I CB 0.092 38.040 38.000 -0.087 0.000 1.064 334 I HN 0.208 nan 8.210 nan 0.000 0.414 335 L N -0.559 120.643 121.223 -0.036 0.000 2.109 335 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 335 L C 2.565 179.459 176.870 0.039 0.000 1.086 335 L CA 0.870 55.696 54.840 -0.023 0.000 0.760 335 L CB -0.471 41.575 42.059 -0.021 0.000 0.910 335 L HN 0.105 nan 8.230 nan 0.000 0.437 336 R N 0.222 120.745 120.500 0.038 0.000 2.189 336 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 336 R C 2.064 178.403 176.300 0.065 0.000 1.092 336 R CA 1.050 57.177 56.100 0.045 0.000 0.989 336 R CB -0.178 30.142 30.300 0.034 0.000 0.876 336 R HN 0.245 nan 8.270 nan 0.000 0.457 337 I N -0.783 119.847 120.570 0.099 0.000 2.406 337 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 337 I C 0.923 177.123 176.117 0.139 0.000 1.122 337 I CA 1.026 62.402 61.300 0.126 0.000 1.431 337 I CB 0.049 38.150 38.000 0.168 0.000 1.087 337 I HN 0.253 nan 8.210 nan 0.000 0.424 338 H N -0.234 118.824 119.070 -0.019 0.000 2.704 338 H HA 0.312 4.868 4.556 -0.000 0.000 0.315 338 H C 1.380 176.697 175.328 -0.018 0.000 1.117 338 H CA 0.284 56.317 56.048 -0.026 0.000 1.129 338 H CB 0.429 30.164 29.762 -0.045 0.000 1.439 338 H HN 0.313 nan 8.280 nan 0.000 0.528 339 A N 0.780 123.646 122.820 0.076 0.000 2.063 339 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 339 A C 2.229 179.824 177.584 0.019 0.000 1.177 339 A CA -0.217 51.846 52.037 0.042 0.000 0.759 339 A CB 0.178 19.199 19.000 0.035 0.000 0.857 339 A HN 0.234 nan 8.150 nan 0.000 0.468 340 R N 0.880 121.382 120.500 0.004 0.000 2.113 340 R HA -0.136 4.204 4.340 -0.000 0.000 0.244 340 R C 1.304 177.598 176.300 -0.011 0.000 1.142 340 R CA 1.085 57.179 56.100 -0.009 0.000 0.953 340 R CB -1.748 28.537 30.300 -0.025 0.000 0.860 340 R HN 0.377 nan 8.270 nan 0.000 0.438 341 G N 2.159 110.949 108.800 -0.016 0.000 2.346 341 G HA2 0.181 4.141 3.960 -0.000 0.000 0.275 341 G HA3 0.181 4.141 3.960 -0.000 0.000 0.275 341 G C -0.430 174.470 174.900 0.000 0.000 1.190 341 G CA -0.241 44.852 45.100 -0.012 0.000 1.015 341 G HN 0.202 nan 8.290 nan 0.000 0.441 342 K N 0.846 121.246 120.400 -0.001 0.000 1.399 342 K HA -0.169 4.151 4.320 -0.000 0.000 0.763 342 K C -2.698 173.906 176.600 0.005 0.000 2.532 342 K CA 0.132 56.421 56.287 0.003 0.000 1.659 342 K CB -0.729 31.773 32.500 0.004 0.000 2.789 342 K HN 0.494 nan 8.250 nan 0.000 0.162 343 P HA 0.507 nan 4.420 nan 0.000 0.283 343 P C -1.182 176.123 177.300 0.009 0.000 1.271 343 P CA -0.615 62.489 63.100 0.007 0.000 0.841 343 P CB 0.560 32.263 31.700 0.005 0.000 1.122 344 L N -0.607 120.622 121.223 0.009 0.000 2.476 344 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 344 L C 0.376 177.251 176.870 0.010 0.000 0.965 344 L CA -0.763 54.083 54.840 0.011 0.000 0.845 344 L CB 1.875 43.942 42.059 0.013 0.000 1.259 344 L HN 0.314 nan 8.230 nan 0.000 0.403 345 A N 1.056 123.881 122.820 0.009 0.000 2.431 345 A HA 0.170 4.490 4.320 -0.000 0.000 0.239 345 A C 0.696 178.285 177.584 0.009 0.000 1.230 345 A CA -0.031 52.011 52.037 0.009 0.000 0.928 345 A CB 0.112 19.117 19.000 0.007 0.000 1.006 345 A HN 0.740 nan 8.150 nan 0.000 0.520 346 E N 0.897 121.103 120.200 0.010 0.000 2.383 346 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 346 E C -0.273 176.334 176.600 0.011 0.000 1.050 346 E CA 0.301 56.707 56.400 0.011 0.000 0.896 346 E CB 0.572 30.280 29.700 0.013 0.000 0.982 346 E HN 0.240 nan 8.360 nan 0.000 0.424 347 D N 2.191 122.598 120.400 0.011 0.000 2.393 347 D HA -0.127 4.513 4.640 -0.000 0.000 0.220 347 D C 1.247 177.554 176.300 0.011 0.000 0.974 347 D CA 0.749 54.755 54.000 0.010 0.000 0.931 347 D CB 0.318 41.124 40.800 0.010 0.000 0.889 347 D HN 0.269 nan 8.370 nan 0.000 0.512 348 V N -0.199 119.723 119.914 0.013 0.000 2.685 348 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 348 V C 0.598 176.701 176.094 0.015 0.000 1.054 348 V CA 0.860 63.169 62.300 0.015 0.000 1.076 348 V CB -0.113 31.720 31.823 0.017 0.000 0.725 348 V HN 0.272 nan 8.190 nan 0.000 0.467 349 D N -0.329 120.080 120.400 0.015 0.000 2.811 349 D HA -0.238 4.402 4.640 -0.000 0.000 0.231 349 D C 0.798 177.108 176.300 0.018 0.000 1.157 349 D CA 0.995 55.004 54.000 0.016 0.000 0.716 349 D CB -1.007 39.801 40.800 0.014 0.000 1.077 349 D HN 0.478 nan 8.370 nan 0.000 0.428 350 L N -4.014 117.220 121.223 0.019 0.000 4.491 350 L HA -0.376 3.964 4.340 -0.000 0.000 0.433 350 L C 2.043 178.926 176.870 0.022 0.000 1.135 350 L CA 1.530 56.383 54.840 0.022 0.000 0.971 350 L CB -1.998 40.073 42.059 0.020 0.000 1.949 350 L HN 0.354 nan 8.230 nan 0.000 0.953 351 A N 0.222 123.054 122.820 0.020 0.000 1.821 351 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 351 A C 1.886 179.482 177.584 0.021 0.000 1.214 351 A CA 1.857 53.905 52.037 0.019 0.000 0.608 351 A CB -0.425 18.584 19.000 0.016 0.000 0.862 351 A HN 0.336 nan 8.150 nan 0.000 0.448 352 L N -0.747 120.488 121.223 0.019 0.000 2.610 352 L HA 0.052 4.392 4.340 -0.000 0.000 0.232 352 L C 1.908 178.792 176.870 0.024 0.000 1.149 352 L CA 0.303 55.155 54.840 0.019 0.000 0.872 352 L CB -0.059 42.009 42.059 0.015 0.000 0.992 352 L HN 0.471 nan 8.230 nan 0.000 0.447 353 L N -0.716 120.525 121.223 0.030 0.000 2.071 353 L HA 0.072 4.412 4.340 -0.000 0.000 0.201 353 L C 2.577 179.481 176.870 0.056 0.000 1.076 353 L CA 1.821 56.687 54.840 0.044 0.000 0.755 353 L CB -0.809 41.277 42.059 0.045 0.000 0.915 353 L HN 0.165 nan 8.230 nan 0.000 0.445 354 A N -0.628 122.222 122.820 0.050 0.000 2.023 354 A HA -0.339 3.981 4.320 -0.000 0.000 0.223 354 A C 2.436 180.049 177.584 0.049 0.000 1.180 354 A CA 2.426 54.496 52.037 0.056 0.000 0.659 354 A CB -0.684 18.338 19.000 0.038 0.000 0.817 354 A HN 0.507 nan 8.150 nan 0.000 0.466 355 K N -1.419 119.000 120.400 0.033 0.000 2.044 355 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 355 K C 2.188 178.794 176.600 0.010 0.000 1.045 355 K CA 0.367 56.665 56.287 0.019 0.000 0.951 355 K CB -0.160 32.348 32.500 0.014 0.000 0.738 355 K HN 0.282 nan 8.250 nan 0.000 0.443 356 R N 0.644 121.152 120.500 0.014 0.000 2.200 356 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 356 R C 0.967 177.255 176.300 -0.020 0.000 1.127 356 R CA 0.836 56.937 56.100 0.001 0.000 0.989 356 R CB -0.473 29.835 30.300 0.012 0.000 0.869 356 R HN 0.194 nan 8.270 nan 0.000 0.459 357 T N 1.193 115.751 114.554 0.006 0.000 2.744 357 T HA 0.316 4.666 4.350 -0.000 0.000 0.291 357 T C -2.323 172.332 174.700 -0.074 0.000 0.957 357 T CA -2.284 59.782 62.100 -0.058 0.000 1.002 357 T CB 1.966 70.963 68.868 0.216 0.000 0.919 357 T HN -0.064 nan 8.240 nan 0.000 0.468 358 P HA 0.288 nan 4.420 nan 0.000 0.310 358 P C 0.532 177.777 177.300 -0.092 0.000 1.399 358 P CA -0.116 62.920 63.100 -0.107 0.000 0.849 358 P CB -0.288 31.340 31.700 -0.120 0.000 2.098 359 G N 0.123 108.868 108.800 -0.092 0.000 2.209 359 G HA2 0.226 4.186 3.960 -0.000 0.000 0.271 359 G HA3 0.226 4.186 3.960 -0.000 0.000 0.271 359 G C -1.031 173.880 174.900 0.019 0.000 1.111 359 G CA 0.511 45.595 45.100 -0.026 0.000 1.092 359 G HN 0.137 nan 8.290 nan 0.000 0.416 360 F N 3.302 123.244 119.950 -0.014 0.000 2.730 360 F HA 0.257 4.784 4.527 -0.000 0.000 0.335 360 F C 0.389 176.173 175.800 -0.026 0.000 1.212 360 F CA -1.626 56.361 58.000 -0.021 0.000 1.016 360 F CB 1.449 40.434 39.000 -0.026 0.000 1.290 360 F HN 0.532 nan 8.300 nan 0.000 0.495 361 V N 1.962 121.971 119.914 0.158 0.000 3.287 361 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 361 V C 1.287 177.331 176.094 -0.085 0.000 1.103 361 V CA 0.564 62.880 62.300 0.027 0.000 1.159 361 V CB 0.249 32.083 31.823 0.018 0.000 1.036 361 V HN 0.786 nan 8.190 nan 0.000 0.487 362 G N 0.806 109.550 108.800 -0.094 0.000 2.459 362 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 362 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 362 G C 1.564 176.317 174.900 -0.245 0.000 1.183 362 G CA 1.447 46.442 45.100 -0.174 0.000 0.776 362 G HN 1.479 nan 8.290 nan 0.000 0.552 363 A N 0.846 123.559 122.820 -0.177 0.000 1.884 363 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 363 A C 1.852 179.306 177.584 -0.218 0.000 1.197 363 A CA 1.943 53.880 52.037 -0.165 0.000 0.637 363 A CB -0.588 18.358 19.000 -0.089 0.000 0.827 363 A HN 0.313 nan 8.150 nan 0.000 0.450 364 D N -0.844 119.408 120.400 -0.246 0.000 2.396 364 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 364 D C 0.936 176.768 176.300 -0.781 0.000 1.224 364 D CA 0.417 54.178 54.000 -0.399 0.000 0.894 364 D CB 0.147 40.788 40.800 -0.265 0.000 0.939 364 D HN 0.470 nan 8.370 nan 0.000 0.506 365 L N -0.911 119.986 121.223 -0.543 0.000 2.713 365 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 365 L C 2.211 178.859 176.870 -0.369 0.000 1.040 365 L CA -0.088 54.441 54.840 -0.519 0.000 0.894 365 L CB 0.215 42.023 42.059 -0.418 0.000 1.361 365 L HN -0.129 nan 8.230 nan 0.000 0.490 366 E N 1.236 121.198 120.200 -0.397 0.000 2.033 366 E HA -0.334 4.016 4.350 -0.000 0.000 0.199 366 E C 1.734 178.256 176.600 -0.130 0.000 1.011 366 E CA 2.249 58.487 56.400 -0.271 0.000 0.815 366 E CB -0.044 29.539 29.700 -0.196 0.000 0.755 366 E HN 0.309 nan 8.360 nan 0.000 0.451 367 N N 0.297 118.906 118.700 -0.151 0.000 2.132 367 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 367 N C 1.979 177.423 175.510 -0.110 0.000 1.015 367 N CA 1.451 54.433 53.050 -0.113 0.000 0.864 367 N CB -0.314 38.100 38.487 -0.121 0.000 1.006 367 N HN 0.395 nan 8.380 nan 0.000 0.430 368 L N -0.537 120.581 121.223 -0.174 0.000 2.027 368 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 368 L C 2.031 178.863 176.870 -0.062 0.000 1.074 368 L CA 1.320 56.089 54.840 -0.119 0.000 0.745 368 L CB -0.389 41.565 42.059 -0.175 0.000 0.898 368 L HN 0.160 nan 8.230 nan 0.000 0.433 369 L N -0.089 121.093 121.223 -0.068 0.000 2.072 369 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 369 L C 2.329 179.199 176.870 0.001 0.000 1.079 369 L CA 1.317 56.145 54.840 -0.020 0.000 0.752 369 L CB -0.536 41.522 42.059 -0.001 0.000 0.906 369 L HN 0.389 nan 8.230 nan 0.000 0.436 370 N N 0.129 118.830 118.700 0.001 0.000 2.060 370 N HA -0.292 4.448 4.740 -0.000 0.000 0.195 370 N C 1.704 177.213 175.510 -0.001 0.000 1.028 370 N CA 1.760 54.813 53.050 0.005 0.000 0.861 370 N CB -0.005 38.482 38.487 0.001 0.000 1.029 370 N HN 0.274 nan 8.380 nan 0.000 0.428 371 E N 0.019 120.214 120.200 -0.008 0.000 2.208 371 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 371 E C 1.678 178.280 176.600 0.003 0.000 0.988 371 E CA 1.089 57.488 56.400 -0.002 0.000 0.828 371 E CB -0.328 29.370 29.700 -0.003 0.000 0.763 371 E HN 0.355 nan 8.360 nan 0.000 0.478 372 A N 1.110 123.932 122.820 0.003 0.000 1.902 372 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 372 A C 2.496 180.085 177.584 0.008 0.000 1.181 372 A CA 2.038 54.079 52.037 0.007 0.000 0.623 372 A CB -1.141 17.864 19.000 0.008 0.000 0.818 372 A HN 0.435 nan 8.150 nan 0.000 0.443 373 A N 0.014 122.838 122.820 0.007 0.000 1.883 373 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 373 A C 1.975 179.562 177.584 0.006 0.000 1.186 373 A CA 1.528 53.569 52.037 0.006 0.000 0.624 373 A CB -0.705 18.298 19.000 0.006 0.000 0.822 373 A HN 0.513 nan 8.150 nan 0.000 0.444 374 L N -0.839 120.387 121.223 0.005 0.000 2.622 374 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 374 L C 1.902 178.776 176.870 0.006 0.000 1.156 374 L CA 0.157 55.000 54.840 0.005 0.000 0.866 374 L CB -0.400 41.661 42.059 0.004 0.000 0.980 374 L HN 0.322 nan 8.230 nan 0.000 0.448 375 L N -0.911 120.316 121.223 0.007 0.000 2.408 375 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 375 L C 2.566 179.440 176.870 0.008 0.000 1.081 375 L CA 0.534 55.379 54.840 0.008 0.000 0.840 375 L CB -0.077 41.988 42.059 0.011 0.000 1.002 375 L HN 0.211 nan 8.230 nan 0.000 0.468 376 A N -0.314 122.511 122.820 0.007 0.000 1.862 376 A HA 0.116 4.436 4.320 -0.000 0.000 0.211 376 A C 2.346 179.933 177.584 0.006 0.000 1.220 376 A CA 0.988 53.029 52.037 0.007 0.000 0.616 376 A CB -0.675 18.329 19.000 0.007 0.000 0.878 376 A HN 0.256 nan 8.150 nan 0.000 0.453 377 A N -0.723 122.100 122.820 0.005 0.000 2.067 377 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 377 A C 2.186 179.773 177.584 0.004 0.000 1.158 377 A CA 1.344 53.383 52.037 0.004 0.000 0.661 377 A CB -0.457 18.545 19.000 0.003 0.000 0.801 377 A HN 0.400 nan 8.150 nan 0.000 0.452 378 R N -0.473 120.030 120.500 0.004 0.000 2.189 378 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 378 R C 1.731 178.033 176.300 0.005 0.000 1.074 378 R CA 1.476 57.578 56.100 0.004 0.000 0.991 378 R CB -0.003 30.300 30.300 0.005 0.000 0.883 378 R HN 0.721 nan 8.270 nan 0.000 0.457 379 E N -0.952 119.251 120.200 0.005 0.000 2.452 379 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 379 E C -0.088 176.515 176.600 0.004 0.000 1.022 379 E CA 0.643 57.046 56.400 0.005 0.000 0.890 379 E CB 0.474 30.177 29.700 0.006 0.000 0.918 379 E HN 0.312 nan 8.360 nan 0.000 0.496 380 G N 1.246 110.048 108.800 0.004 0.000 2.963 380 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.262 380 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.262 380 G C -0.653 174.249 174.900 0.004 0.000 1.043 380 G CA 0.044 45.146 45.100 0.004 0.000 1.223 380 G HN 0.166 nan 8.290 nan 0.000 0.574 381 R N 0.015 120.517 120.500 0.004 0.000 2.585 381 R HA 0.338 4.678 4.340 -0.000 0.000 0.288 381 R C -0.191 176.112 176.300 0.004 0.000 1.194 381 R CA -1.120 54.983 56.100 0.004 0.000 1.006 381 R CB 0.947 31.250 30.300 0.005 0.000 1.229 381 R HN 0.156 nan 8.270 nan 0.000 0.412 382 R N 2.789 123.292 120.500 0.004 0.000 4.071 382 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 382 R C -1.119 175.184 176.300 0.004 0.000 1.614 382 R CA 0.078 56.180 56.100 0.003 0.000 1.505 382 R CB -0.205 30.097 30.300 0.003 0.000 1.384 382 R HN 0.455 nan 8.270 nan 0.000 0.758 383 K N 1.380 121.783 120.400 0.005 0.000 2.510 383 K HA 0.128 4.448 4.320 -0.000 0.000 0.327 383 K C -1.035 175.570 176.600 0.007 0.000 1.309 383 K CA -0.178 56.113 56.287 0.006 0.000 1.171 383 K CB 0.468 32.971 32.500 0.006 0.000 1.427 383 K HN 0.226 nan 8.250 nan 0.000 0.446 384 I N 1.738 122.313 120.570 0.008 0.000 2.612 384 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 384 I C 0.640 176.763 176.117 0.011 0.000 1.011 384 I CA -0.486 60.820 61.300 0.010 0.000 1.326 384 I CB 1.345 39.352 38.000 0.011 0.000 1.427 384 I HN 0.475 nan 8.210 nan 0.000 0.537 385 T N 2.366 116.927 114.554 0.011 0.000 2.819 385 T HA 0.300 4.650 4.350 -0.000 0.000 0.271 385 T C 0.719 175.427 174.700 0.014 0.000 0.986 385 T CA -0.773 61.334 62.100 0.012 0.000 0.989 385 T CB 1.093 69.967 68.868 0.011 0.000 1.396 385 T HN 0.429 nan 8.240 nan 0.000 0.597 386 M N 0.779 120.387 119.600 0.014 0.000 2.081 386 M HA 0.130 4.610 4.480 -0.000 0.000 0.261 386 M C 1.672 177.982 176.300 0.017 0.000 1.075 386 M CA 1.595 56.905 55.300 0.016 0.000 1.133 386 M CB -1.302 31.307 32.600 0.015 0.000 1.330 386 M HN 0.514 nan 8.290 nan 0.000 0.414 387 K N -0.162 120.247 120.400 0.014 0.000 2.585 387 K HA -0.111 4.209 4.320 -0.000 0.000 0.194 387 K C 0.564 177.173 176.600 0.015 0.000 1.037 387 K CA 0.918 57.214 56.287 0.014 0.000 0.964 387 K CB -0.205 32.302 32.500 0.011 0.000 0.787 387 K HN 0.313 nan 8.250 nan 0.000 0.488 388 D N -0.400 120.009 120.400 0.016 0.000 2.454 388 D HA 0.122 4.762 4.640 -0.000 0.000 0.214 388 D C 1.318 177.629 176.300 0.019 0.000 1.088 388 D CA 0.258 54.268 54.000 0.016 0.000 0.855 388 D CB 0.445 41.253 40.800 0.013 0.000 1.025 388 D HN 0.101 nan 8.370 nan 0.000 0.502 389 L N 0.289 121.525 121.223 0.022 0.000 2.388 389 L HA 0.140 4.480 4.340 -0.000 0.000 0.209 389 L C 2.033 178.927 176.870 0.039 0.000 1.061 389 L CA 0.410 55.266 54.840 0.027 0.000 0.834 389 L CB 0.460 42.534 42.059 0.025 0.000 1.029 389 L HN -0.156 nan 8.230 nan 0.000 0.473 390 E N 0.203 120.424 120.200 0.035 0.000 2.077 390 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 390 E C 1.777 178.402 176.600 0.040 0.000 0.989 390 E CA 1.409 57.832 56.400 0.038 0.000 0.800 390 E CB 0.151 29.867 29.700 0.026 0.000 0.746 390 E HN 0.315 nan 8.360 nan 0.000 0.452 391 E N -0.160 120.059 120.200 0.032 0.000 2.274 391 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 391 E C 1.694 178.317 176.600 0.038 0.000 0.996 391 E CA 0.725 57.143 56.400 0.030 0.000 0.840 391 E CB 0.052 29.765 29.700 0.022 0.000 0.772 391 E HN 0.263 nan 8.360 nan 0.000 0.491 392 A N 0.383 123.227 122.820 0.040 0.000 2.067 392 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 392 A C 2.089 179.719 177.584 0.076 0.000 1.158 392 A CA 1.448 53.510 52.037 0.042 0.000 0.661 392 A CB -0.375 18.642 19.000 0.027 0.000 0.801 392 A HN 0.354 nan 8.150 nan 0.000 0.452 393 A N 0.538 123.421 122.820 0.106 0.000 1.849 393 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 393 A C 1.551 179.207 177.584 0.121 0.000 1.269 393 A CA 1.160 53.305 52.037 0.179 0.000 0.605 393 A CB -0.670 18.431 19.000 0.168 0.000 0.937 393 A HN 0.362 nan 8.150 nan 0.000 0.461 394 D N -0.363 120.075 120.400 0.063 0.000 2.362 394 D HA -0.168 4.472 4.640 -0.000 0.000 0.215 394 D C 1.787 178.110 176.300 0.039 0.000 0.978 394 D CA 1.063 55.083 54.000 0.034 0.000 0.921 394 D CB -0.279 40.532 40.800 0.018 0.000 0.895 394 D HN 0.476 nan 8.370 nan 0.000 0.494 395 R N 0.116 120.646 120.500 0.050 0.000 2.087 395 R HA 0.044 4.384 4.340 -0.000 0.000 0.216 395 R C 0.618 176.951 176.300 0.054 0.000 1.114 395 R CA 0.396 56.522 56.100 0.042 0.000 1.002 395 R CB 0.509 30.829 30.300 0.034 0.000 0.903 395 R HN -0.012 nan 8.270 nan 0.000 0.445 396 V N 1.705 121.667 119.914 0.081 0.000 2.525 396 V HA 0.176 4.296 4.120 -0.000 0.000 0.326 396 V C 0.695 176.902 176.094 0.189 0.000 1.477 396 V CA 0.134 62.497 62.300 0.105 0.000 1.579 396 V CB 0.800 32.666 31.823 0.072 0.000 1.489 396 V HN 0.364 nan 8.190 nan 0.000 0.541 397 M N 0.227 119.897 119.600 0.118 0.000 1.920 397 M HA 0.326 4.806 4.480 -0.000 0.000 0.321 397 M C 1.108 177.422 176.300 0.023 0.000 0.935 397 M CA 0.795 56.138 55.300 0.072 0.000 1.128 397 M CB 0.798 33.404 32.600 0.010 0.000 2.120 397 M HN 0.442 nan 8.290 nan 0.000 0.734 398 M N 0.192 119.807 119.600 0.026 0.000 2.428 398 M HA 0.163 4.643 4.480 -0.000 0.000 0.239 398 M C 1.147 177.458 176.300 0.018 0.000 1.121 398 M CA 0.300 55.608 55.300 0.013 0.000 1.019 398 M CB 0.489 33.094 32.600 0.009 0.000 1.485 398 M HN 0.161 nan 8.290 nan 0.000 0.484 399 L N -0.140 121.101 121.223 0.029 0.000 2.362 399 L HA 0.082 4.422 4.340 -0.000 0.000 0.204 399 L C -0.449 176.440 176.870 0.030 0.000 1.060 399 L CA 0.347 55.203 54.840 0.027 0.000 0.827 399 L CB -1.212 40.864 42.059 0.029 0.000 1.027 399 L HN 0.123 nan 8.230 nan 0.000 0.474 400 P HA -0.129 nan 4.420 nan 0.000 0.218 400 P C 1.385 178.701 177.300 0.026 0.000 1.149 400 P CA 1.514 64.641 63.100 0.045 0.000 0.817 400 P CB 0.069 31.817 31.700 0.081 0.000 0.785 401 A N 0.858 123.687 122.820 0.015 0.000 2.032 401 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 401 A C 2.239 179.824 177.584 0.001 0.000 1.165 401 A CA 1.458 53.495 52.037 -0.001 0.000 0.645 401 A CB -1.026 17.968 19.000 -0.010 0.000 0.807 401 A HN 0.126 nan 8.150 nan 0.000 0.453 402 K N -1.204 119.200 120.400 0.006 0.000 2.365 402 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 402 K C 1.051 177.654 176.600 0.006 0.000 1.045 402 K CA 1.231 57.521 56.287 0.005 0.000 0.962 402 K CB 0.012 32.517 32.500 0.007 0.000 0.759 402 K HN 0.469 nan 8.250 nan 0.000 0.469 403 K N -1.343 119.062 120.400 0.009 0.000 2.562 403 K HA 0.100 4.420 4.320 -0.000 0.000 0.218 403 K C -0.230 176.377 176.600 0.011 0.000 1.374 403 K CA -0.097 56.196 56.287 0.010 0.000 0.996 403 K CB 1.440 33.947 32.500 0.013 0.000 1.127 403 K HN -0.183 nan 8.250 nan 0.000 0.603 404 S N 0.888 116.596 115.700 0.013 0.000 2.473 404 S HA 0.475 4.945 4.470 -0.000 0.000 0.307 404 S C -0.716 173.885 174.600 0.002 0.000 1.094 404 S CA -0.714 57.495 58.200 0.014 0.000 1.070 404 S CB 0.637 63.855 63.200 0.031 0.000 1.019 404 S HN 0.104 nan 8.310 nan 0.000 0.480 405 L N 4.418 125.640 121.223 -0.001 0.000 2.461 405 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 405 L C -0.253 176.603 176.870 -0.023 0.000 1.197 405 L CA 0.482 55.315 54.840 -0.012 0.000 0.836 405 L CB 1.030 43.082 42.059 -0.010 0.000 1.105 405 L HN 0.449 nan 8.230 nan 0.000 0.477 406 V N 3.402 123.296 119.914 -0.033 0.000 3.147 406 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 406 V C -0.882 175.187 176.094 -0.042 0.000 1.209 406 V CA -0.707 61.564 62.300 -0.049 0.000 1.023 406 V CB 2.469 34.255 31.823 -0.062 0.000 1.059 406 V HN 0.453 nan 8.190 nan 0.000 0.435 407 L N 1.764 122.960 121.223 -0.045 0.000 2.354 407 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 407 L C 0.049 176.899 176.870 -0.033 0.000 1.008 407 L CA -0.333 54.486 54.840 -0.035 0.000 0.819 407 L CB 1.973 44.015 42.059 -0.028 0.000 1.339 407 L HN 0.606 nan 8.230 nan 0.000 0.420 408 S N 0.761 116.445 115.700 -0.027 0.000 2.586 408 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 408 S C -1.861 172.734 174.600 -0.008 0.000 1.281 408 S CA -1.227 56.961 58.200 -0.021 0.000 1.035 408 S CB 1.072 64.259 63.200 -0.022 0.000 0.962 408 S HN 0.480 nan 8.310 nan 0.000 0.512 409 P HA -0.094 nan 4.420 nan 0.000 0.228 409 P C 0.977 178.301 177.300 0.040 0.000 1.143 409 P CA 0.970 64.082 63.100 0.020 0.000 0.771 409 P CB 0.074 31.784 31.700 0.018 0.000 0.764 410 R N -0.936 119.575 120.500 0.018 0.000 2.102 410 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 410 R C 1.579 177.868 176.300 -0.019 0.000 1.131 410 R CA 0.514 56.618 56.100 0.007 0.000 1.054 410 R CB -0.238 30.041 30.300 -0.036 0.000 0.954 410 R HN -0.025 nan 8.270 nan 0.000 0.465 411 D N 0.774 121.154 120.400 -0.033 0.000 2.230 411 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 411 D C 1.856 178.155 176.300 -0.002 0.000 1.006 411 D CA 1.598 55.576 54.000 -0.037 0.000 0.853 411 D CB -0.240 40.542 40.800 -0.031 0.000 0.959 411 D HN 0.167 nan 8.370 nan 0.000 0.449 412 R N 0.246 120.757 120.500 0.018 0.000 2.070 412 R HA -0.020 4.320 4.340 -0.000 0.000 0.233 412 R C 2.421 178.777 176.300 0.093 0.000 1.137 412 R CA 1.097 57.220 56.100 0.038 0.000 0.945 412 R CB -0.069 30.244 30.300 0.021 0.000 0.845 412 R HN 0.035 nan 8.270 nan 0.000 0.430 413 R N 0.126 120.704 120.500 0.130 0.000 2.261 413 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 413 R C 1.860 178.472 176.300 0.520 0.000 1.141 413 R CA 1.109 57.366 56.100 0.262 0.000 1.001 413 R CB -0.170 30.311 30.300 0.302 0.000 0.866 413 R HN 0.204 nan 8.270 nan 0.000 0.468 414 I N -0.304 120.437 120.570 0.286 0.000 2.130 414 I HA -0.264 3.906 4.170 -0.000 0.000 0.234 414 I C 2.405 178.766 176.117 0.407 0.000 1.067 414 I CA 1.848 63.328 61.300 0.299 0.000 1.339 414 I CB -0.564 37.374 38.000 -0.103 0.000 1.073 414 I HN 0.209 nan 8.210 nan 0.000 0.405 415 T N -0.250 114.428 114.554 0.207 0.000 2.760 415 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 415 T C 1.919 176.740 174.700 0.202 0.000 1.047 415 T CA 1.288 63.486 62.100 0.164 0.000 1.139 415 T CB -0.971 67.921 68.868 0.040 0.000 0.855 415 T HN 0.365 nan 8.240 nan 0.000 0.471 416 A N 0.453 123.369 122.820 0.160 0.000 1.902 416 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 416 A C 2.152 179.755 177.584 0.032 0.000 1.181 416 A CA 1.202 53.275 52.037 0.060 0.000 0.623 416 A CB -1.078 17.905 19.000 -0.028 0.000 0.818 416 A HN 0.597 nan 8.150 nan 0.000 0.443 417 Y N -1.295 119.112 120.300 0.179 0.000 2.163 417 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 417 Y C 2.492 178.454 175.900 0.104 0.000 1.136 417 Y CA 1.958 60.117 58.100 0.099 0.000 1.147 417 Y CB -0.534 37.951 38.460 0.042 0.000 0.987 417 Y HN 0.535 nan 8.280 nan 0.000 0.509 418 H N -0.222 119.013 119.070 0.275 0.000 2.319 418 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 418 H C 1.987 177.324 175.328 0.014 0.000 1.097 418 H CA 1.887 58.001 56.048 0.110 0.000 1.285 418 H CB 0.221 30.043 29.762 0.099 0.000 1.368 418 H HN 0.186 nan 8.280 nan 0.000 0.495 419 E N -0.345 120.003 120.200 0.247 0.000 2.299 419 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 419 E C 2.176 178.875 176.600 0.165 0.000 0.998 419 E CA 0.614 57.140 56.400 0.211 0.000 0.851 419 E CB 0.076 29.867 29.700 0.152 0.000 0.795 419 E HN 0.547 nan 8.360 nan 0.000 0.492 420 A N 1.073 123.979 122.820 0.144 0.000 1.841 420 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 420 A C 2.456 180.131 177.584 0.151 0.000 1.195 420 A CA 1.753 53.890 52.037 0.166 0.000 0.611 420 A CB -1.284 17.795 19.000 0.133 0.000 0.835 420 A HN 0.313 nan 8.150 nan 0.000 0.443 421 G N -0.527 108.324 108.800 0.084 0.000 2.679 421 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.222 421 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.222 421 G C 1.530 176.443 174.900 0.022 0.000 1.164 421 G CA 1.683 46.788 45.100 0.008 0.000 0.769 421 G HN 0.636 nan 8.290 nan 0.000 0.610 422 H N 0.888 119.995 119.070 0.061 0.000 2.267 422 H HA -0.025 4.531 4.556 -0.000 0.000 0.297 422 H C 3.020 178.331 175.328 -0.028 0.000 1.080 422 H CA 1.568 57.625 56.048 0.016 0.000 1.278 422 H CB -0.995 28.774 29.762 0.011 0.000 1.365 422 H HN 0.384 nan 8.280 nan 0.000 0.489 423 A N 1.053 123.932 122.820 0.098 0.000 1.859 423 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 423 A C 2.663 180.357 177.584 0.184 0.000 1.209 423 A CA 1.992 53.990 52.037 -0.066 0.000 0.639 423 A CB -1.104 17.841 19.000 -0.092 0.000 0.835 423 A HN 0.237 nan 8.150 nan 0.000 0.450 424 L N -0.682 120.724 121.223 0.305 0.000 1.951 424 L HA -0.229 4.111 4.340 -0.000 0.000 0.222 424 L C 3.030 179.910 176.870 0.017 0.000 1.078 424 L CA 2.445 57.457 54.840 0.286 0.000 0.778 424 L CB -1.179 40.999 42.059 0.199 0.000 0.893 424 L HN 0.521 nan 8.230 nan 0.000 0.436 425 A N -0.527 122.279 122.820 -0.024 0.000 1.886 425 A HA -0.417 3.903 4.320 -0.000 0.000 0.240 425 A C 2.151 179.469 177.584 -0.443 0.000 1.875 425 A CA 3.212 55.169 52.037 -0.134 0.000 0.760 425 A CB -1.587 17.426 19.000 0.023 0.000 0.849 425 A HN 0.574 nan 8.150 nan 0.000 0.505 426 A N -1.958 120.720 122.820 -0.236 0.000 2.261 426 A HA 0.307 4.627 4.320 -0.000 0.000 0.208 426 A C 0.693 178.081 177.584 -0.327 0.000 1.223 426 A CA 1.089 52.972 52.037 -0.255 0.000 0.833 426 A CB -0.607 18.369 19.000 -0.041 0.000 0.830 426 A HN 0.809 nan 8.150 nan 0.000 0.483 427 H N -0.334 118.349 119.070 -0.645 0.000 2.823 427 H HA 0.581 5.137 4.556 -0.000 0.000 0.332 427 H C -0.846 174.259 175.328 -0.372 0.000 0.980 427 H CA -1.788 54.048 56.048 -0.352 0.000 1.286 427 H CB 0.279 30.003 29.762 -0.062 0.000 1.541 427 H HN 0.101 nan 8.280 nan 0.000 0.521 428 F N 2.606 122.472 119.950 -0.140 0.000 3.578 428 F HA 0.705 5.232 4.527 -0.000 0.000 0.328 428 F C -1.952 173.791 175.800 -0.095 0.000 1.214 428 F CA -1.711 56.172 58.000 -0.195 0.000 0.929 428 F CB 0.063 39.024 39.000 -0.065 0.000 1.612 428 F HN 0.267 nan 8.300 nan 0.000 0.524 429 L N -0.519 120.816 121.223 0.186 0.000 2.565 429 L HA 0.678 5.018 4.340 -0.000 0.000 0.261 429 L C -1.660 175.222 176.870 0.020 0.000 0.932 429 L CA -0.969 53.924 54.840 0.089 0.000 0.878 429 L CB 1.441 43.537 42.059 0.062 0.000 1.333 429 L HN 0.636 nan 8.230 nan 0.000 0.409 430 E N 2.335 122.567 120.200 0.053 0.000 7.494 430 E HA -0.118 4.232 4.350 -0.000 0.000 0.452 430 E C -0.560 176.153 176.600 0.187 0.000 0.340 430 E CA 1.004 57.499 56.400 0.159 0.000 0.626 430 E CB -0.759 29.002 29.700 0.100 0.000 0.958 430 E HN 0.894 nan 8.360 nan 0.000 0.286 431 H N -2.716 116.272 119.070 -0.137 0.000 2.839 431 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 431 H C -0.309 174.825 175.328 -0.324 0.000 1.224 431 H CA 1.144 57.089 56.048 -0.173 0.000 1.144 431 H CB -1.783 27.899 29.762 -0.133 0.000 1.372 431 H HN 1.062 nan 8.280 nan 0.000 0.408 432 A N 0.374 123.001 122.820 -0.323 0.000 2.520 432 A HA 0.658 4.978 4.320 -0.000 0.000 0.298 432 A C -1.298 176.079 177.584 -0.346 0.000 1.051 432 A CA -0.654 50.856 52.037 -0.878 0.000 0.690 432 A CB 1.691 19.587 19.000 -1.840 0.000 1.281 432 A HN 0.184 nan 8.150 nan 0.000 0.402 433 D N 0.902 121.274 120.400 -0.047 0.000 2.479 433 D HA 0.574 5.214 4.640 -0.000 0.000 0.246 433 D C 0.278 176.795 176.300 0.361 0.000 1.336 433 D CA 0.316 54.445 54.000 0.216 0.000 0.967 433 D CB 1.375 42.219 40.800 0.074 0.000 1.275 433 D HN 0.851 nan 8.370 nan 0.000 0.577 434 G N -0.219 108.782 108.800 0.334 0.000 3.111 434 G HA2 0.732 4.692 3.960 -0.000 0.000 0.158 434 G HA3 0.732 4.692 3.960 -0.000 0.000 0.158 434 G C -1.186 173.802 174.900 0.146 0.000 1.161 434 G CA -0.163 45.067 45.100 0.217 0.000 1.025 434 G HN 0.590 nan 8.290 nan 0.000 0.619 435 V N -1.926 118.057 119.914 0.116 0.000 3.167 435 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 435 V C -2.067 174.100 176.094 0.122 0.000 1.650 435 V CA -0.520 61.831 62.300 0.085 0.000 0.988 435 V CB 1.853 33.698 31.823 0.038 0.000 1.033 435 V HN 1.159 nan 8.190 nan 0.000 0.483 436 H N 1.235 120.240 119.070 -0.110 0.000 3.139 436 H HA 0.696 5.252 4.556 -0.000 0.000 0.325 436 H C -1.369 173.869 175.328 -0.150 0.000 1.146 436 H CA -0.162 55.770 56.048 -0.192 0.000 1.351 436 H CB 1.240 30.834 29.762 -0.280 0.000 2.005 436 H HN 0.784 nan 8.280 nan 0.000 0.517 437 K N 1.786 121.969 120.400 -0.362 0.000 2.820 437 K HA 0.306 4.626 4.320 -0.000 0.000 0.346 437 K C -2.232 174.256 176.600 -0.186 0.000 1.337 437 K CA -0.584 55.601 56.287 -0.171 0.000 1.114 437 K CB -0.691 31.777 32.500 -0.053 0.000 1.366 437 K HN 0.275 nan 8.250 nan 0.000 0.441 438 V N 1.006 120.846 119.914 -0.124 0.000 2.732 438 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 438 V C -0.011 176.072 176.094 -0.019 0.000 1.053 438 V CA -0.464 61.783 62.300 -0.087 0.000 0.957 438 V CB 1.707 33.502 31.823 -0.046 0.000 1.018 438 V HN 0.964 nan 8.190 nan 0.000 0.452 439 T N 2.077 116.627 114.554 -0.008 0.000 2.762 439 T HA 0.773 5.123 4.350 -0.000 0.000 0.301 439 T C -1.113 173.597 174.700 0.017 0.000 1.299 439 T CA -0.499 61.606 62.100 0.008 0.000 1.005 439 T CB 1.882 70.751 68.868 0.002 0.000 1.377 439 T HN 0.517 nan 8.240 nan 0.000 0.504 440 I N 1.010 121.590 120.570 0.017 0.000 2.560 440 I HA 0.545 4.715 4.170 -0.000 0.000 0.283 440 I C -1.339 174.785 176.117 0.012 0.000 1.115 440 I CA -0.677 60.633 61.300 0.016 0.000 1.066 440 I CB 1.987 39.998 38.000 0.018 0.000 1.221 440 I HN 0.272 nan 8.210 nan 0.000 0.450 441 V N 7.952 127.871 119.914 0.009 0.000 2.569 441 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 441 V C -1.438 174.659 176.094 0.005 0.000 1.044 441 V CA -0.960 61.346 62.300 0.010 0.000 0.874 441 V CB 2.300 34.132 31.823 0.014 0.000 1.002 441 V HN 0.537 nan 8.190 nan 0.000 0.424 442 P HA -0.186 nan 4.420 nan 0.000 0.213 442 P C 1.387 178.687 177.300 -0.001 0.000 1.170 442 P CA 1.331 64.429 63.100 -0.003 0.000 0.902 442 P CB 0.518 32.217 31.700 -0.002 0.000 0.789 443 R N -0.521 119.984 120.500 0.007 0.000 2.075 443 R HA 0.025 4.365 4.340 -0.000 0.000 0.220 443 R C 2.624 178.932 176.300 0.013 0.000 1.118 443 R CA 1.284 57.390 56.100 0.010 0.000 0.986 443 R CB -1.043 29.266 30.300 0.016 0.000 0.884 443 R HN 0.157 nan 8.270 nan 0.000 0.439 444 G N 0.735 109.544 108.800 0.016 0.000 2.469 444 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 444 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 444 G C 1.550 176.463 174.900 0.021 0.000 1.136 444 G CA 0.736 45.847 45.100 0.019 0.000 0.759 444 G HN 0.259 nan 8.290 nan 0.000 0.562 445 R N 0.428 120.937 120.500 0.016 0.000 2.316 445 R HA 0.295 4.635 4.340 -0.000 0.000 0.202 445 R C 2.558 178.874 176.300 0.026 0.000 1.029 445 R CA 0.979 57.092 56.100 0.021 0.000 1.018 445 R CB -0.169 30.133 30.300 0.004 0.000 0.888 445 R HN 0.301 nan 8.270 nan 0.000 0.471 446 A N -0.096 122.736 122.820 0.019 0.000 1.935 446 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 446 A C 1.886 179.500 177.584 0.049 0.000 1.178 446 A CA 0.619 52.669 52.037 0.022 0.000 0.640 446 A CB -0.206 18.800 19.000 0.009 0.000 0.825 446 A HN 0.305 nan 8.150 nan 0.000 0.447 447 L N -0.722 120.527 121.223 0.044 0.000 2.044 447 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 447 L C 2.821 179.726 176.870 0.057 0.000 1.075 447 L CA 1.146 56.013 54.840 0.044 0.000 0.747 447 L CB -0.707 41.370 42.059 0.030 0.000 0.903 447 L HN 0.483 nan 8.230 nan 0.000 0.435 448 G N -0.806 108.031 108.800 0.062 0.000 2.422 448 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 448 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 448 G C 1.483 176.423 174.900 0.067 0.000 1.146 448 G CA 0.334 45.465 45.100 0.052 0.000 0.769 448 G HN 0.254 nan 8.290 nan 0.000 0.547 449 F N 0.610 120.546 119.950 -0.024 0.000 2.293 449 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 449 F C 2.701 178.492 175.800 -0.014 0.000 1.086 449 F CA 0.985 58.971 58.000 -0.024 0.000 1.375 449 F CB 0.120 39.103 39.000 -0.028 0.000 1.045 449 F HN 0.025 nan 8.300 nan 0.000 0.516 450 M N -0.575 119.111 119.600 0.144 0.000 2.236 450 M HA -0.157 4.323 4.480 -0.000 0.000 0.266 450 M C 2.185 178.487 176.300 0.003 0.000 1.070 450 M CA 1.212 56.562 55.300 0.082 0.000 1.137 450 M CB -0.400 32.250 32.600 0.083 0.000 1.378 450 M HN 0.211 nan 8.290 nan 0.000 0.426 451 M N 0.737 120.329 119.600 -0.013 0.000 2.065 451 M HA -0.090 4.390 4.480 -0.000 0.000 0.259 451 M C -1.004 175.253 176.300 -0.072 0.000 1.071 451 M CA 1.422 56.700 55.300 -0.037 0.000 1.109 451 M CB -2.650 29.932 32.600 -0.030 0.000 1.313 451 M HN -0.002 nan 8.290 nan 0.000 0.408 452 P HA 0.211 nan 4.420 nan 0.000 0.220 452 P C 0.117 177.311 177.300 -0.176 0.000 1.793 452 P CA 0.321 63.340 63.100 -0.134 0.000 0.917 452 P CB 0.256 31.869 31.700 -0.146 0.000 1.755 453 R N -0.476 119.951 120.500 -0.122 0.000 2.342 453 R HA 0.291 4.631 4.340 -0.000 0.000 0.204 453 R C 1.856 178.101 176.300 -0.091 0.000 0.882 453 R CA 0.488 56.536 56.100 -0.086 0.000 1.041 453 R CB -0.088 30.212 30.300 -0.000 0.000 1.188 453 R HN -0.019 nan 8.270 nan 0.000 0.598 454 R N 1.138 121.579 120.500 -0.098 0.000 2.043 454 R HA 0.063 4.403 4.340 -0.000 0.000 0.221 454 R C 0.659 176.886 176.300 -0.122 0.000 1.196 454 R CA 1.457 57.479 56.100 -0.130 0.000 0.949 454 R CB -0.051 30.191 30.300 -0.097 0.000 0.838 454 R HN 0.187 nan 8.270 nan 0.000 0.446 455 E N 1.038 121.175 120.200 -0.106 0.000 2.422 455 E HA 0.018 4.368 4.350 -0.000 0.000 0.267 455 E C -1.002 175.529 176.600 -0.115 0.000 1.466 455 E CA -0.164 56.167 56.400 -0.114 0.000 1.767 455 E CB -0.086 29.547 29.700 -0.112 0.000 1.471 455 E HN 0.084 nan 8.360 nan 0.000 0.446 456 D N 1.729 122.069 120.400 -0.100 0.000 2.317 456 D HA 0.297 4.937 4.640 -0.000 0.000 0.252 456 D C -0.910 175.299 176.300 -0.152 0.000 1.174 456 D CA -0.098 53.851 54.000 -0.084 0.000 0.866 456 D CB 0.813 41.627 40.800 0.024 0.000 1.127 456 D HN 0.310 nan 8.370 nan 0.000 0.467 457 M N 3.994 123.434 119.600 -0.266 0.000 2.528 457 M HA 0.176 4.656 4.480 -0.000 0.000 0.173 457 M C -2.048 173.963 176.300 -0.481 0.000 0.930 457 M CA -0.283 54.784 55.300 -0.388 0.000 0.802 457 M CB 1.083 33.520 32.600 -0.270 0.000 2.774 457 M HN 0.248 nan 8.290 nan 0.000 0.391 458 L N 2.245 123.008 121.223 -0.767 0.000 2.309 458 L HA 0.666 5.006 4.340 -0.000 0.000 0.261 458 L C -0.745 175.689 176.870 -0.726 0.000 1.021 458 L CA -0.209 54.242 54.840 -0.649 0.000 0.823 458 L CB 1.741 43.502 42.059 -0.496 0.000 1.366 458 L HN 0.595 nan 8.230 nan 0.000 0.423 459 H N 3.063 121.993 119.070 -0.232 0.000 3.092 459 H HA 0.069 4.625 4.556 -0.000 0.000 0.263 459 H C -0.512 174.817 175.328 0.002 0.000 1.611 459 H CA -0.180 55.838 56.048 -0.050 0.000 1.457 459 H CB -0.174 29.592 29.762 0.006 0.000 1.731 459 H HN 0.438 nan 8.280 nan 0.000 0.532 460 W N 1.420 122.722 121.300 0.004 0.000 1.741 460 W HA 0.026 4.686 4.660 -0.000 0.000 0.363 460 W C 1.067 177.530 176.519 -0.094 0.000 1.564 460 W CA -0.110 57.198 57.345 -0.061 0.000 1.688 460 W CB 0.343 29.722 29.460 -0.134 0.000 1.382 460 W HN 0.294 nan 8.180 nan 0.000 0.725 461 S N 0.521 116.319 115.700 0.163 0.000 2.500 461 S HA 0.256 4.726 4.470 -0.000 0.000 0.301 461 S C 0.992 175.545 174.600 -0.078 0.000 1.092 461 S CA -0.759 57.453 58.200 0.021 0.000 1.030 461 S CB 1.963 65.179 63.200 0.026 0.000 1.031 461 S HN 0.482 nan 8.310 nan 0.000 0.483 462 R N 2.648 123.082 120.500 -0.110 0.000 2.178 462 R HA -0.207 4.133 4.340 -0.000 0.000 0.257 462 R C 1.518 177.750 176.300 -0.113 0.000 1.163 462 R CA 2.274 58.292 56.100 -0.137 0.000 0.981 462 R CB -0.680 29.575 30.300 -0.074 0.000 0.878 462 R HN 0.818 nan 8.270 nan 0.000 0.454 463 K N -0.159 120.196 120.400 -0.076 0.000 2.057 463 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 463 K C 2.358 178.913 176.600 -0.076 0.000 1.050 463 K CA 1.581 57.828 56.287 -0.065 0.000 0.935 463 K CB 0.023 32.492 32.500 -0.052 0.000 0.715 463 K HN 0.250 nan 8.250 nan 0.000 0.439 464 R N 0.599 121.049 120.500 -0.083 0.000 2.066 464 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 464 R C 2.322 178.525 176.300 -0.162 0.000 1.131 464 R CA 1.132 57.182 56.100 -0.082 0.000 0.955 464 R CB -1.020 29.255 30.300 -0.043 0.000 0.851 464 R HN 0.205 nan 8.270 nan 0.000 0.432 465 L N 1.107 122.161 121.223 -0.281 0.000 2.103 465 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 465 L C 2.471 179.232 176.870 -0.181 0.000 1.080 465 L CA 1.090 55.719 54.840 -0.351 0.000 0.764 465 L CB -0.567 41.245 42.059 -0.412 0.000 0.890 465 L HN 0.170 nan 8.230 nan 0.000 0.435 466 L N -0.709 120.446 121.223 -0.113 0.000 2.313 466 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 466 L C 1.706 178.575 176.870 -0.002 0.000 1.119 466 L CA 1.569 56.381 54.840 -0.047 0.000 0.809 466 L CB -0.791 41.245 42.059 -0.038 0.000 0.933 466 L HN 0.285 nan 8.230 nan 0.000 0.449 467 D N -1.546 118.857 120.400 0.006 0.000 2.269 467 D HA -0.114 4.526 4.640 -0.000 0.000 0.220 467 D C 2.143 178.492 176.300 0.082 0.000 0.962 467 D CA 0.300 54.359 54.000 0.097 0.000 0.884 467 D CB 0.170 41.057 40.800 0.145 0.000 1.023 467 D HN -0.021 nan 8.370 nan 0.000 0.484 468 Q N 0.398 120.194 119.800 -0.006 0.000 2.173 468 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 468 Q C 2.182 178.151 176.000 -0.052 0.000 0.989 468 Q CA 0.954 56.713 55.803 -0.073 0.000 0.872 468 Q CB -0.257 28.325 28.738 -0.259 0.000 0.909 468 Q HN 0.439 nan 8.270 nan 0.000 0.420 469 I N -0.472 120.075 120.570 -0.039 0.000 2.252 469 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 469 I C 2.001 178.158 176.117 0.066 0.000 1.102 469 I CA 1.090 62.397 61.300 0.011 0.000 1.385 469 I CB -0.443 37.567 38.000 0.016 0.000 1.064 469 I HN 0.053 nan 8.210 nan 0.000 0.414 470 A N 0.298 123.169 122.820 0.085 0.000 2.119 470 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 470 A C 2.197 179.863 177.584 0.137 0.000 1.152 470 A CA 0.627 52.740 52.037 0.126 0.000 0.708 470 A CB -0.507 18.574 19.000 0.136 0.000 0.805 470 A HN 0.277 nan 8.150 nan 0.000 0.460 471 V N -0.571 119.418 119.914 0.125 0.000 2.759 471 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 471 V C 2.697 178.918 176.094 0.212 0.000 1.080 471 V CA 1.570 63.952 62.300 0.137 0.000 1.101 471 V CB -1.136 30.737 31.823 0.084 0.000 0.698 471 V HN 0.560 nan 8.190 nan 0.000 0.477 472 A N 0.100 123.014 122.820 0.157 0.000 1.878 472 A HA 0.103 4.423 4.320 -0.000 0.000 0.213 472 A C 2.115 179.793 177.584 0.157 0.000 1.192 472 A CA 0.934 53.084 52.037 0.188 0.000 0.619 472 A CB -0.345 18.716 19.000 0.102 0.000 0.837 472 A HN 0.446 nan 8.150 nan 0.000 0.446 473 L N -0.359 120.915 121.223 0.086 0.000 2.291 473 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 473 L C 2.881 179.778 176.870 0.044 0.000 1.120 473 L CA 0.676 55.529 54.840 0.023 0.000 0.799 473 L CB -0.497 41.644 42.059 0.137 0.000 0.925 473 L HN 0.440 nan 8.230 nan 0.000 0.446 474 A N 0.628 123.492 122.820 0.072 0.000 2.139 474 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 474 A C 2.343 179.814 177.584 -0.189 0.000 1.159 474 A CA 1.644 53.686 52.037 0.009 0.000 0.662 474 A CB -0.969 18.049 19.000 0.030 0.000 0.796 474 A HN 0.465 nan 8.150 nan 0.000 0.463 475 G N -0.003 108.586 108.800 -0.352 0.000 2.453 475 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 475 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 475 G C 1.628 176.245 174.900 -0.472 0.000 1.201 475 G CA 1.243 46.020 45.100 -0.537 0.000 0.784 475 G HN 0.589 nan 8.290 nan 0.000 0.545 476 R N 1.294 121.639 120.500 -0.260 0.000 2.151 476 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 476 R C 2.698 178.947 176.300 -0.084 0.000 1.120 476 R CA 2.343 58.348 56.100 -0.159 0.000 0.882 476 R CB -1.412 28.816 30.300 -0.120 0.000 0.806 476 R HN 0.433 nan 8.270 nan 0.000 0.440 477 A N 0.391 123.311 122.820 0.166 0.000 2.033 477 A HA -0.391 3.929 4.320 -0.000 0.000 0.282 477 A C 2.411 180.009 177.584 0.023 0.000 2.983 477 A CA 4.095 56.276 52.037 0.239 0.000 0.987 477 A CB -1.976 17.145 19.000 0.200 0.000 0.716 477 A HN 0.950 nan 8.150 nan 0.000 0.495 478 A N -0.743 122.038 122.820 -0.066 0.000 1.893 478 A HA -0.384 3.936 4.320 -0.000 0.000 0.222 478 A C 2.121 179.636 177.584 -0.114 0.000 1.309 478 A CA 3.448 55.430 52.037 -0.091 0.000 0.681 478 A CB -1.140 17.803 19.000 -0.095 0.000 0.842 478 A HN 1.012 nan 8.150 nan 0.000 0.468 479 E N -0.247 119.882 120.200 -0.118 0.000 2.058 479 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 479 E C 1.977 178.624 176.600 0.078 0.000 0.997 479 E CA 1.705 58.154 56.400 0.081 0.000 0.801 479 E CB -0.357 29.415 29.700 0.119 0.000 0.746 479 E HN 0.721 nan 8.360 nan 0.000 0.450 480 E N 0.581 120.817 120.200 0.060 0.000 2.114 480 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 480 E C 1.913 178.521 176.600 0.012 0.000 1.008 480 E CA 2.030 58.477 56.400 0.079 0.000 0.810 480 E CB -0.262 29.532 29.700 0.156 0.000 0.739 480 E HN 0.489 nan 8.360 nan 0.000 0.456 481 I N -0.619 119.923 120.570 -0.046 0.000 2.130 481 I HA -0.194 3.976 4.170 -0.000 0.000 0.234 481 I C 2.372 178.381 176.117 -0.180 0.000 1.067 481 I CA 0.904 62.145 61.300 -0.098 0.000 1.339 481 I CB -0.381 37.555 38.000 -0.107 0.000 1.073 481 I HN 0.066 nan 8.210 nan 0.000 0.405 482 V N -0.015 119.690 119.914 -0.347 0.000 2.515 482 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 482 V C 0.668 176.384 176.094 -0.630 0.000 1.058 482 V CA 1.097 63.019 62.300 -0.629 0.000 1.064 482 V CB -0.266 30.819 31.823 -1.230 0.000 0.675 482 V HN 0.060 nan 8.190 nan 0.000 0.461 483 F N 0.339 120.144 119.950 -0.242 0.000 2.379 483 F HA 0.271 4.798 4.527 -0.000 0.000 0.332 483 F C 0.909 176.655 175.800 -0.090 0.000 1.096 483 F CA -0.889 57.013 58.000 -0.163 0.000 1.105 483 F CB 0.603 39.531 39.000 -0.120 0.000 1.189 483 F HN 0.033 nan 8.300 nan 0.000 0.515 484 D N 2.606 123.163 120.400 0.262 0.000 2.907 484 D HA -0.164 4.476 4.640 -0.000 0.000 0.220 484 D C 0.105 176.452 176.300 0.077 0.000 1.098 484 D CA 0.868 54.938 54.000 0.116 0.000 1.286 484 D CB -1.020 39.842 40.800 0.103 0.000 1.188 484 D HN 0.466 nan 8.370 nan 0.000 0.446 485 D N -0.012 120.432 120.400 0.074 0.000 2.740 485 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 485 D C -0.622 175.706 176.300 0.048 0.000 1.194 485 D CA 0.498 54.529 54.000 0.051 0.000 0.673 485 D CB -0.394 40.423 40.800 0.028 0.000 0.995 485 D HN 0.129 nan 8.370 nan 0.000 0.411 486 V N -1.656 118.293 119.914 0.058 0.000 3.114 486 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 486 V C 0.401 176.519 176.094 0.040 0.000 1.168 486 V CA -0.905 61.416 62.300 0.034 0.000 1.015 486 V CB 2.469 34.296 31.823 0.006 0.000 1.050 486 V HN 0.048 nan 8.190 nan 0.000 0.433 487 T N 1.318 115.893 114.554 0.035 0.000 2.926 487 T HA 0.864 5.214 4.350 -0.000 0.000 0.289 487 T C -0.338 174.384 174.700 0.037 0.000 1.054 487 T CA -0.430 61.702 62.100 0.055 0.000 1.015 487 T CB 2.020 70.937 68.868 0.081 0.000 1.167 487 T HN 1.184 nan 8.240 nan 0.000 0.526 488 T N -2.035 112.558 114.554 0.064 0.000 2.916 488 T HA 0.632 4.982 4.350 -0.000 0.000 0.305 488 T C 0.387 175.122 174.700 0.058 0.000 1.119 488 T CA -0.937 61.184 62.100 0.034 0.000 1.008 488 T CB 1.336 70.202 68.868 -0.004 0.000 1.129 488 T HN 0.836 nan 8.240 nan 0.000 0.480 489 G N 0.557 109.374 108.800 0.028 0.000 2.178 489 G HA2 0.436 4.396 3.960 -0.000 0.000 0.276 489 G HA3 0.436 4.396 3.960 -0.000 0.000 0.276 489 G C 0.433 175.344 174.900 0.018 0.000 1.038 489 G CA -0.190 44.928 45.100 0.031 0.000 1.177 489 G HN 1.470 nan 8.290 nan 0.000 0.396 490 A N 2.961 125.815 122.820 0.057 0.000 3.474 490 A HA 0.506 4.826 4.320 -0.000 0.000 0.251 490 A C 0.733 178.317 177.584 0.001 0.000 1.062 490 A CA -0.277 51.742 52.037 -0.031 0.000 0.945 490 A CB 0.342 19.292 19.000 -0.083 0.000 1.296 490 A HN 0.576 nan 8.150 nan 0.000 0.592 491 E N 0.396 120.622 120.200 0.044 0.000 2.017 491 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 491 E C 1.629 178.275 176.600 0.076 0.000 0.997 491 E CA 1.465 57.962 56.400 0.162 0.000 0.804 491 E CB -0.107 29.645 29.700 0.087 0.000 0.757 491 E HN 0.615 nan 8.360 nan 0.000 0.448 492 N N 1.167 119.808 118.700 -0.099 0.000 2.064 492 N HA -0.231 4.509 4.740 -0.000 0.000 0.200 492 N C 1.298 176.708 175.510 -0.167 0.000 1.028 492 N CA 1.836 54.764 53.050 -0.203 0.000 0.880 492 N CB -0.598 37.551 38.487 -0.563 0.000 1.062 492 N HN 0.141 nan 8.380 nan 0.000 0.454 493 D N -0.350 119.884 120.400 -0.277 0.000 2.157 493 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 493 D C 1.971 178.168 176.300 -0.172 0.000 1.004 493 D CA 1.098 54.969 54.000 -0.215 0.000 0.854 493 D CB -0.658 39.984 40.800 -0.264 0.000 0.936 493 D HN 0.373 nan 8.370 nan 0.000 0.446 494 F N 0.619 120.579 119.950 0.016 0.000 2.046 494 F HA -0.139 4.388 4.527 0.000 0.000 0.297 494 F C 2.652 178.476 175.800 0.041 0.000 1.123 494 F CA 1.191 59.198 58.000 0.011 0.000 1.199 494 F CB -0.441 38.547 39.000 -0.021 0.000 0.972 494 F HN -0.122 nan 8.300 nan 0.000 0.474 495 R N 1.233 121.871 120.500 0.230 0.000 2.096 495 R HA -0.297 4.043 4.340 -0.000 0.000 0.240 495 R C 2.205 178.607 176.300 0.170 0.000 1.139 495 R CA 2.306 58.509 56.100 0.173 0.000 0.952 495 R CB -0.572 29.811 30.300 0.139 0.000 0.854 495 R HN 0.507 nan 8.270 nan 0.000 0.436 496 Q N -0.296 119.622 119.800 0.197 0.000 2.230 496 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 496 Q C 1.756 177.848 176.000 0.153 0.000 0.963 496 Q CA 1.540 57.475 55.803 0.220 0.000 0.866 496 Q CB -0.132 28.841 28.738 0.392 0.000 0.931 496 Q HN 0.387 nan 8.270 nan 0.000 0.452 497 A N 0.052 122.956 122.820 0.140 0.000 2.066 497 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 497 A C 2.095 179.751 177.584 0.119 0.000 1.157 497 A CA 1.445 53.549 52.037 0.111 0.000 0.670 497 A CB -0.585 18.481 19.000 0.110 0.000 0.804 497 A HN 0.460 nan 8.150 nan 0.000 0.453 498 T N -0.784 113.852 114.554 0.137 0.000 2.937 498 T HA -0.057 4.293 4.350 -0.000 0.000 0.260 498 T C 1.811 176.583 174.700 0.120 0.000 1.051 498 T CA 1.055 63.229 62.100 0.123 0.000 1.141 498 T CB -0.125 68.814 68.868 0.118 0.000 0.879 498 T HN 0.588 nan 8.240 nan 0.000 0.459 499 E N 0.878 121.153 120.200 0.125 0.000 2.338 499 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 499 E C 1.801 178.491 176.600 0.151 0.000 1.007 499 E CA 0.503 56.977 56.400 0.122 0.000 0.849 499 E CB -0.092 29.676 29.700 0.113 0.000 0.774 499 E HN 0.466 nan 8.360 nan 0.000 0.506 500 L N 0.150 121.469 121.223 0.161 0.000 1.995 500 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 500 L C 2.734 179.754 176.870 0.249 0.000 1.098 500 L CA 0.941 55.918 54.840 0.227 0.000 0.762 500 L CB -0.866 41.236 42.059 0.072 0.000 0.900 500 L HN 0.078 nan 8.230 nan 0.000 0.441 501 A N 0.459 123.369 122.820 0.151 0.000 1.923 501 A HA -0.386 3.934 4.320 -0.000 0.000 0.222 501 A C 2.312 179.997 177.584 0.168 0.000 1.258 501 A CA 2.896 55.016 52.037 0.137 0.000 0.670 501 A CB -0.936 18.122 19.000 0.096 0.000 0.834 501 A HN 0.437 nan 8.150 nan 0.000 0.470 502 R N -0.921 119.669 120.500 0.150 0.000 2.096 502 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 502 R C 2.479 178.877 176.300 0.164 0.000 1.127 502 R CA 1.678 57.860 56.100 0.137 0.000 0.968 502 R CB -0.244 30.123 30.300 0.112 0.000 0.861 502 R HN 0.574 nan 8.270 nan 0.000 0.440 503 R N -0.306 120.301 120.500 0.179 0.000 2.056 503 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 503 R C 2.369 178.891 176.300 0.370 0.000 1.149 503 R CA 1.830 57.995 56.100 0.107 0.000 0.937 503 R CB -0.458 29.767 30.300 -0.126 0.000 0.835 503 R HN 0.291 nan 8.270 nan 0.000 0.430 504 M N 0.358 120.364 119.600 0.677 0.000 2.192 504 M HA -0.265 4.215 4.480 -0.000 0.000 0.256 504 M C 2.076 178.589 176.300 0.355 0.000 1.076 504 M CA 1.662 57.303 55.300 0.569 0.000 1.075 504 M CB -0.199 32.559 32.600 0.263 0.000 1.368 504 M HN 0.138 nan 8.290 nan 0.000 0.406 505 I N -1.543 119.200 120.570 0.287 0.000 2.286 505 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 505 I C 2.204 178.563 176.117 0.404 0.000 1.104 505 I CA 1.333 62.810 61.300 0.295 0.000 1.397 505 I CB -0.019 38.166 38.000 0.308 0.000 1.072 505 I HN 0.164 nan 8.210 nan 0.000 0.417 506 T N -1.972 112.798 114.554 0.360 0.000 3.003 506 T HA 0.162 4.512 4.350 -0.000 0.000 0.261 506 T C 1.335 176.256 174.700 0.369 0.000 1.003 506 T CA 0.264 62.607 62.100 0.406 0.000 0.917 506 T CB 0.389 69.421 68.868 0.274 0.000 1.084 506 T HN 0.253 nan 8.240 nan 0.000 0.522 507 E N -1.459 118.883 120.200 0.236 0.000 3.297 507 E HA 0.100 4.450 4.350 -0.000 0.000 0.232 507 E C -0.408 176.233 176.600 0.067 0.000 1.143 507 E CA -0.261 56.175 56.400 0.060 0.000 1.741 507 E CB 0.535 30.163 29.700 -0.120 0.000 1.925 507 E HN 0.198 nan 8.360 nan 0.000 0.924 508 W N 1.478 122.861 121.300 0.138 0.000 1.992 508 W HA 0.413 5.073 4.660 -0.000 0.000 0.360 508 W C 0.817 177.404 176.519 0.114 0.000 1.369 508 W CA 0.247 57.667 57.345 0.124 0.000 1.403 508 W CB 0.005 29.541 29.460 0.127 0.000 1.215 508 W HN 0.092 nan 8.180 nan 0.000 0.643 509 G N 2.465 111.493 108.800 0.379 0.000 2.607 509 G HA2 0.556 4.516 3.960 -0.000 0.000 0.332 509 G HA3 0.556 4.516 3.960 -0.000 0.000 0.332 509 G C -0.669 174.348 174.900 0.194 0.000 1.046 509 G CA -0.622 44.604 45.100 0.210 0.000 1.099 509 G HN 0.135 nan 8.290 nan 0.000 0.451 510 M N 1.821 121.531 119.600 0.184 0.000 2.204 510 M HA 0.237 4.717 4.480 -0.000 0.000 0.293 510 M C -0.888 175.482 176.300 0.118 0.000 0.994 510 M CA -0.705 54.678 55.300 0.140 0.000 0.925 510 M CB 2.721 35.382 32.600 0.103 0.000 1.577 510 M HN 0.578 nan 8.290 nan 0.000 0.439 511 H N 1.655 120.760 119.070 0.059 0.000 2.727 511 H HA 0.248 4.804 4.556 -0.000 0.000 0.312 511 H C -1.864 173.462 175.328 -0.003 0.000 1.204 511 H CA -0.983 55.098 56.048 0.054 0.000 1.122 511 H CB -0.204 29.586 29.762 0.046 0.000 1.453 511 H HN 0.411 nan 8.280 nan 0.000 0.514 512 P HA -0.203 nan 4.420 nan 0.000 0.277 512 P C 0.886 178.165 177.300 -0.035 0.000 1.276 512 P CA 0.528 63.543 63.100 -0.141 0.000 0.870 512 P CB 0.625 32.039 31.700 -0.476 0.000 0.921 513 E N -1.367 118.773 120.200 -0.100 0.000 2.514 513 E HA -0.262 4.088 4.350 -0.000 0.000 0.224 513 E C 1.196 177.946 176.600 0.250 0.000 1.136 513 E CA 1.331 57.719 56.400 -0.020 0.000 0.897 513 E CB -0.577 29.030 29.700 -0.156 0.000 0.803 513 E HN 0.465 nan 8.360 nan 0.000 0.534 514 F N -1.138 118.852 119.950 0.068 0.000 2.480 514 F HA 0.247 4.774 4.527 -0.000 0.000 0.280 514 F C 1.673 177.576 175.800 0.171 0.000 1.002 514 F CA -0.195 57.888 58.000 0.139 0.000 1.325 514 F CB -0.007 39.026 39.000 0.056 0.000 1.134 514 F HN 0.116 nan 8.300 nan 0.000 0.646 515 G N 1.699 110.571 108.800 0.121 0.000 2.877 515 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.279 515 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.279 515 G C -1.982 172.788 174.900 -0.216 0.000 1.431 515 G CA -0.487 44.383 45.100 -0.383 0.000 0.883 515 G HN 0.123 nan 8.290 nan 0.000 0.547 516 P HA -0.111 nan 4.420 nan 0.000 0.226 516 P C 1.281 178.528 177.300 -0.089 0.000 1.139 516 P CA 1.513 64.550 63.100 -0.105 0.000 0.777 516 P CB -0.907 30.778 31.700 -0.024 0.000 0.757 517 V N -2.926 116.885 119.914 -0.172 0.000 3.096 517 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 517 V C 0.805 176.673 176.094 -0.376 0.000 1.088 517 V CA -0.445 61.625 62.300 -0.382 0.000 1.129 517 V CB 0.089 31.431 31.823 -0.802 0.000 1.014 517 V HN 0.056 nan 8.190 nan 0.000 0.486 518 A N 2.129 124.746 122.820 -0.338 0.000 3.079 518 A HA 0.557 4.877 4.320 -0.000 0.000 0.315 518 A C 0.220 177.706 177.584 -0.162 0.000 1.334 518 A CA -0.578 51.356 52.037 -0.171 0.000 1.048 518 A CB -0.739 18.209 19.000 -0.087 0.000 1.156 518 A HN 0.872 nan 8.150 nan 0.000 0.523 519 Y N 0.338 120.676 120.300 0.064 0.000 2.716 519 Y HA 0.230 4.780 4.550 -0.000 0.000 0.302 519 Y C 1.214 177.134 175.900 0.033 0.000 1.160 519 Y CA 1.054 59.220 58.100 0.110 0.000 1.362 519 Y CB -0.080 38.538 38.460 0.263 0.000 0.988 519 Y HN 0.648 nan 8.280 nan 0.000 0.546 520 A N -0.524 122.372 122.820 0.126 0.000 2.594 520 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 520 A C -1.025 176.552 177.584 -0.013 0.000 1.061 520 A CA -0.771 51.280 52.037 0.023 0.000 0.689 520 A CB 0.603 19.645 19.000 0.071 0.000 1.280 520 A HN -0.029 nan 8.150 nan 0.000 0.406 521 V N -0.836 119.055 119.914 -0.038 0.000 3.096 521 V HA 0.756 4.876 4.120 -0.000 0.000 0.319 521 V C 0.199 176.267 176.094 -0.043 0.000 1.103 521 V CA -1.115 61.161 62.300 -0.040 0.000 1.016 521 V CB 1.715 33.518 31.823 -0.034 0.000 1.090 521 V HN 0.912 nan 8.190 nan 0.000 0.449 522 R N 0.963 121.436 120.500 -0.046 0.000 2.295 522 R HA 0.373 4.713 4.340 -0.000 0.000 0.324 522 R C -0.840 175.454 176.300 -0.010 0.000 0.968 522 R CA -0.610 55.466 56.100 -0.040 0.000 0.837 522 R CB 1.182 31.437 30.300 -0.075 0.000 1.133 522 R HN 0.762 nan 8.270 nan 0.000 0.450 523 E N 2.625 122.835 120.200 0.016 0.000 2.257 523 E HA 0.065 4.415 4.350 -0.000 0.000 0.278 523 E C -0.455 176.170 176.600 0.041 0.000 1.049 523 E CA 0.391 56.815 56.400 0.039 0.000 0.876 523 E CB 0.838 30.579 29.700 0.068 0.000 1.035 523 E HN 0.520 nan 8.360 nan 0.000 0.419 524 D N 0.365 120.786 120.400 0.035 0.000 2.574 524 D HA 0.264 4.904 4.640 -0.000 0.000 0.210 524 D C 0.058 176.392 176.300 0.057 0.000 1.277 524 D CA -0.367 53.648 54.000 0.025 0.000 1.121 524 D CB 0.640 41.446 40.800 0.010 0.000 1.192 524 D HN 0.394 nan 8.370 nan 0.000 0.602 525 T N -1.019 113.576 114.554 0.069 0.000 0.541 525 T HA -0.271 4.079 4.350 -0.000 0.000 0.774 525 T C 0.932 175.742 174.700 0.183 0.000 0.992 525 T CA 0.643 62.842 62.100 0.164 0.000 4.077 525 T CB -0.899 68.099 68.868 0.217 0.000 2.303 525 T HN 0.309 nan 8.240 nan 0.000 0.398 526 Y N 1.550 121.844 120.300 -0.011 0.000 1.857 526 Y HA -0.220 4.330 4.550 -0.000 0.000 0.218 526 Y C 2.582 178.479 175.900 -0.005 0.000 1.057 526 Y CA 2.084 60.177 58.100 -0.012 0.000 1.006 526 Y CB -1.142 37.314 38.460 -0.007 0.000 0.886 526 Y HN 0.501 nan 8.280 nan 0.000 0.527 527 L N -0.994 120.359 121.223 0.216 0.000 2.043 527 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 527 L C 1.281 178.225 176.870 0.123 0.000 1.075 527 L CA 1.954 56.870 54.840 0.128 0.000 0.752 527 L CB -2.186 39.924 42.059 0.085 0.000 0.891 527 L HN 0.413 nan 8.230 nan 0.000 0.432 528 G N -2.215 106.665 108.800 0.134 0.000 2.533 528 G HA2 0.600 4.560 3.960 -0.000 0.000 0.304 528 G HA3 0.600 4.560 3.960 -0.000 0.000 0.304 528 G C -0.755 174.204 174.900 0.099 0.000 1.263 528 G CA 0.058 45.273 45.100 0.193 0.000 0.964 528 G HN 0.231 nan 8.290 nan 0.000 0.479 529 G N -0.003 108.817 108.800 0.032 0.000 2.880 529 G HA2 0.541 4.501 3.960 -0.000 0.000 0.303 529 G HA3 0.541 4.501 3.960 -0.000 0.000 0.303 529 G C -1.610 173.096 174.900 -0.323 0.000 2.853 529 G CA -0.462 44.568 45.100 -0.115 0.000 0.748 529 G HN 0.644 nan 8.290 nan 0.000 0.349 530 Y N 0.301 120.601 120.300 -0.001 0.000 2.519 530 Y HA 0.535 5.085 4.550 0.000 0.000 0.336 530 Y C -0.785 175.107 175.900 -0.012 0.000 1.089 530 Y CA -2.510 55.589 58.100 -0.002 0.000 1.025 530 Y CB 1.656 40.120 38.460 0.007 0.000 1.318 530 Y HN 0.464 nan 8.280 nan 0.000 0.452 531 D N 0.249 120.732 120.400 0.137 0.000 2.274 531 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 531 D C -0.740 175.575 176.300 0.026 0.000 1.104 531 D CA -0.516 53.514 54.000 0.049 0.000 0.840 531 D CB 1.848 42.651 40.800 0.004 0.000 1.100 531 D HN 0.359 nan 8.370 nan 0.000 0.477 532 V N 3.469 123.381 119.914 -0.004 0.000 2.530 532 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 532 V C 0.298 176.340 176.094 -0.087 0.000 1.048 532 V CA -0.475 61.803 62.300 -0.038 0.000 0.997 532 V CB 0.572 32.369 31.823 -0.044 0.000 0.987 532 V HN 0.494 nan 8.190 nan 0.000 0.477 533 R N 4.828 125.243 120.500 -0.141 0.000 2.596 533 R HA 0.625 4.965 4.340 -0.000 0.000 0.267 533 R C -0.871 175.165 176.300 -0.439 0.000 1.026 533 R CA -0.789 55.113 56.100 -0.330 0.000 1.087 533 R CB 0.897 31.032 30.300 -0.275 0.000 1.132 533 R HN 0.551 nan 8.270 nan 0.000 0.531 534 Q N 1.078 120.410 119.800 -0.780 0.000 4.231 534 Q HA 0.202 4.542 4.340 -0.000 0.000 0.149 534 Q C -2.026 173.752 176.000 -0.371 0.000 0.852 534 Q CA -0.272 55.251 55.803 -0.465 0.000 0.789 534 Q CB 0.354 28.967 28.738 -0.207 0.000 1.531 534 Q HN 0.631 nan 8.270 nan 0.000 0.456 535 Y N -2.150 118.170 120.300 0.032 0.000 2.609 535 Y HA 0.749 5.299 4.550 -0.000 0.000 0.336 535 Y C 0.198 176.096 175.900 -0.004 0.000 1.129 535 Y CA -1.573 56.546 58.100 0.032 0.000 1.040 535 Y CB 0.184 38.645 38.460 0.001 0.000 1.310 535 Y HN 0.074 nan 8.280 nan 0.000 0.460 536 S N 0.006 115.828 115.700 0.203 0.000 2.579 536 S HA 0.052 4.522 4.470 -0.000 0.000 0.275 536 S C 1.044 175.702 174.600 0.097 0.000 1.345 536 S CA -0.007 58.259 58.200 0.111 0.000 1.031 536 S CB 1.333 64.567 63.200 0.057 0.000 0.892 536 S HN 0.819 nan 8.310 nan 0.000 0.529 537 E N 1.354 121.593 120.200 0.065 0.000 2.136 537 E HA -0.282 4.068 4.350 -0.000 0.000 0.208 537 E C 1.698 178.283 176.600 -0.024 0.000 1.035 537 E CA 2.218 58.637 56.400 0.032 0.000 0.838 537 E CB -0.548 29.164 29.700 0.020 0.000 0.748 537 E HN 0.832 nan 8.360 nan 0.000 0.459 538 E N -0.527 119.657 120.200 -0.028 0.000 2.007 538 E HA -0.176 4.174 4.350 -0.000 0.000 0.203 538 E C 1.974 178.494 176.600 -0.133 0.000 1.020 538 E CA 2.884 59.250 56.400 -0.057 0.000 0.845 538 E CB -0.853 28.828 29.700 -0.032 0.000 0.779 538 E HN 0.437 nan 8.360 nan 0.000 0.466 539 T N -0.537 113.920 114.554 -0.161 0.000 2.882 539 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 539 T C 1.778 176.158 174.700 -0.534 0.000 1.104 539 T CA 1.367 63.256 62.100 -0.351 0.000 1.118 539 T CB -0.542 68.167 68.868 -0.266 0.000 0.831 539 T HN 0.320 nan 8.240 nan 0.000 0.529 540 A N 1.204 123.788 122.820 -0.392 0.000 2.021 540 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 540 A C 2.303 179.731 177.584 -0.260 0.000 1.163 540 A CA 1.123 52.885 52.037 -0.457 0.000 0.676 540 A CB -0.413 18.447 19.000 -0.233 0.000 0.818 540 A HN 0.474 nan 8.150 nan 0.000 0.453 541 K N -0.198 120.104 120.400 -0.162 0.000 2.026 541 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 541 K C 2.285 178.834 176.600 -0.086 0.000 1.048 541 K CA 1.054 57.284 56.287 -0.094 0.000 0.929 541 K CB -0.211 32.255 32.500 -0.058 0.000 0.713 541 K HN 0.313 nan 8.250 nan 0.000 0.439 542 R N 0.424 120.844 120.500 -0.133 0.000 2.094 542 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 542 R C 2.367 178.696 176.300 0.048 0.000 1.137 542 R CA 1.995 58.057 56.100 -0.063 0.000 0.943 542 R CB -0.596 29.533 30.300 -0.286 0.000 0.850 542 R HN 0.252 nan 8.270 nan 0.000 0.433 543 I N 0.763 121.191 120.570 -0.236 0.000 2.226 543 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 543 I C 2.056 178.179 176.117 0.010 0.000 1.100 543 I CA 1.269 62.521 61.300 -0.081 0.000 1.374 543 I CB -0.289 37.486 38.000 -0.375 0.000 1.057 543 I HN 0.085 nan 8.210 nan 0.000 0.413 544 D N 0.632 120.999 120.400 -0.056 0.000 2.078 544 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 544 D C 2.054 178.362 176.300 0.013 0.000 0.990 544 D CA 1.186 55.175 54.000 -0.019 0.000 0.827 544 D CB -0.189 40.593 40.800 -0.031 0.000 0.975 544 D HN 0.364 nan 8.370 nan 0.000 0.451 545 E N 0.862 121.073 120.200 0.018 0.000 2.017 545 E HA -0.300 4.050 4.350 -0.000 0.000 0.220 545 E C 2.010 178.625 176.600 0.024 0.000 1.032 545 E CA 1.287 57.701 56.400 0.023 0.000 0.888 545 E CB -0.316 29.401 29.700 0.027 0.000 0.801 545 E HN 0.189 nan 8.360 nan 0.000 0.503 546 A N 0.427 123.267 122.820 0.032 0.000 1.556 546 A HA -0.384 3.936 4.320 -0.000 0.000 0.339 546 A C 2.475 180.058 177.584 -0.002 0.000 4.060 546 A CA 3.472 55.501 52.037 -0.014 0.000 0.956 546 A CB -1.701 17.342 19.000 0.073 0.000 0.730 546 A HN 0.220 nan 8.150 nan 0.000 0.531 547 V N -0.692 119.242 119.914 0.033 0.000 2.548 547 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 547 V C 2.587 178.702 176.094 0.035 0.000 1.055 547 V CA 2.018 64.342 62.300 0.040 0.000 1.065 547 V CB -0.898 30.956 31.823 0.052 0.000 0.681 547 V HN 0.554 nan 8.190 nan 0.000 0.462 548 R N 0.467 120.982 120.500 0.025 0.000 2.075 548 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 548 R C 2.517 178.835 176.300 0.030 0.000 1.140 548 R CA 1.585 57.700 56.100 0.024 0.000 0.928 548 R CB -0.472 29.836 30.300 0.014 0.000 0.834 548 R HN 0.403 nan 8.270 nan 0.000 0.429 549 R N 0.319 120.829 120.500 0.016 0.000 2.206 549 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 549 R C 2.221 178.532 176.300 0.018 0.000 1.117 549 R CA 2.067 58.173 56.100 0.009 0.000 0.915 549 R CB -0.876 29.415 30.300 -0.016 0.000 0.888 549 R HN 0.220 nan 8.270 nan 0.000 0.432 550 L N 0.899 122.128 121.223 0.011 0.000 2.127 550 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 550 L C 2.083 178.981 176.870 0.048 0.000 1.089 550 L CA 1.679 56.529 54.840 0.017 0.000 0.757 550 L CB -0.581 41.484 42.059 0.011 0.000 0.899 550 L HN 0.297 nan 8.230 nan 0.000 0.434 551 I N -0.838 119.771 120.570 0.065 0.000 2.494 551 I HA -0.181 3.989 4.170 -0.000 0.000 0.250 551 I C 2.346 178.546 176.117 0.138 0.000 1.112 551 I CA 0.504 61.865 61.300 0.101 0.000 1.438 551 I CB 0.242 38.304 38.000 0.103 0.000 1.111 551 I HN 0.164 nan 8.210 nan 0.000 0.431 552 E N 1.188 121.457 120.200 0.116 0.000 2.021 552 E HA -0.351 3.999 4.350 -0.000 0.000 0.200 552 E C 1.978 178.656 176.600 0.130 0.000 1.015 552 E CA 2.221 58.709 56.400 0.146 0.000 0.824 552 E CB -0.276 29.478 29.700 0.090 0.000 0.762 552 E HN 0.494 nan 8.360 nan 0.000 0.454 553 E N -0.394 119.850 120.200 0.074 0.000 2.108 553 E HA -0.393 3.957 4.350 -0.000 0.000 0.203 553 E C 2.116 178.751 176.600 0.059 0.000 1.022 553 E CA 1.884 58.312 56.400 0.046 0.000 0.823 553 E CB -0.228 29.488 29.700 0.026 0.000 0.744 553 E HN 0.156 nan 8.360 nan 0.000 0.456 554 Q N -0.597 119.258 119.800 0.091 0.000 2.079 554 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 554 Q C 1.830 177.928 176.000 0.163 0.000 0.974 554 Q CA 1.746 57.614 55.803 0.109 0.000 0.840 554 Q CB -0.645 28.159 28.738 0.110 0.000 0.898 554 Q HN 0.574 nan 8.270 nan 0.000 0.430 555 Y N 0.358 120.694 120.300 0.059 0.000 2.293 555 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 555 Y C 1.833 177.762 175.900 0.048 0.000 1.137 555 Y CA 1.401 59.541 58.100 0.068 0.000 1.202 555 Y CB -0.065 38.451 38.460 0.094 0.000 0.990 555 Y HN 0.102 nan 8.280 nan 0.000 0.537 556 Q N 0.607 120.333 119.800 -0.122 0.000 2.119 556 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 556 Q C 2.439 178.362 176.000 -0.130 0.000 0.972 556 Q CA 1.514 57.179 55.803 -0.229 0.000 0.847 556 Q CB -0.400 28.264 28.738 -0.123 0.000 0.903 556 Q HN 0.526 nan 8.270 nan 0.000 0.433 557 R N 0.053 120.533 120.500 -0.034 0.000 2.097 557 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 557 R C 2.163 178.474 176.300 0.018 0.000 1.135 557 R CA 2.144 58.247 56.100 0.006 0.000 0.934 557 R CB -0.149 30.178 30.300 0.046 0.000 0.846 557 R HN 0.204 nan 8.270 nan 0.000 0.431 558 V N -0.265 119.678 119.914 0.047 0.000 2.809 558 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 558 V C 2.214 178.315 176.094 0.012 0.000 1.080 558 V CA 1.717 64.059 62.300 0.070 0.000 1.102 558 V CB -0.627 31.272 31.823 0.126 0.000 0.705 558 V HN 0.291 nan 8.190 nan 0.000 0.475 559 K N 1.341 121.690 120.400 -0.085 0.000 2.026 559 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 559 K C 2.287 178.843 176.600 -0.074 0.000 1.048 559 K CA 1.630 57.837 56.287 -0.133 0.000 0.929 559 K CB -0.567 31.756 32.500 -0.295 0.000 0.713 559 K HN 0.431 nan 8.250 nan 0.000 0.439 560 A N 1.530 124.310 122.820 -0.067 0.000 1.859 560 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 560 A C 2.090 179.668 177.584 -0.011 0.000 1.198 560 A CA 1.597 53.611 52.037 -0.038 0.000 0.629 560 A CB -0.984 17.997 19.000 -0.031 0.000 0.830 560 A HN 0.397 nan 8.150 nan 0.000 0.446 561 L N -0.485 120.749 121.223 0.018 0.000 2.079 561 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 561 L C 2.420 179.307 176.870 0.028 0.000 1.081 561 L CA 1.781 56.649 54.840 0.047 0.000 0.752 561 L CB -0.997 41.126 42.059 0.106 0.000 0.896 561 L HN 0.465 nan 8.230 nan 0.000 0.433 562 L N -1.383 119.849 121.223 0.015 0.000 2.007 562 L HA -0.242 4.098 4.340 -0.000 0.000 0.205 562 L C 2.573 179.438 176.870 -0.008 0.000 1.073 562 L CA 0.777 55.621 54.840 0.007 0.000 0.744 562 L CB -0.451 41.609 42.059 0.002 0.000 0.898 562 L HN 0.179 nan 8.230 nan 0.000 0.435 563 L N 0.029 121.238 121.223 -0.023 0.000 1.991 563 L HA -0.335 4.005 4.340 -0.000 0.000 0.221 563 L C 2.486 179.342 176.870 -0.023 0.000 1.079 563 L CA 1.799 56.620 54.840 -0.031 0.000 0.778 563 L CB -0.373 41.662 42.059 -0.040 0.000 0.893 563 L HN 0.353 nan 8.230 nan 0.000 0.437 564 E N -0.445 119.745 120.200 -0.017 0.000 2.526 564 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 564 E C 0.754 177.348 176.600 -0.010 0.000 1.091 564 E CA 0.442 56.834 56.400 -0.014 0.000 0.880 564 E CB 0.268 29.962 29.700 -0.011 0.000 0.873 564 E HN 0.371 nan 8.360 nan 0.000 0.527 565 K N -0.051 120.344 120.400 -0.008 0.000 2.553 565 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 565 K C 1.052 177.649 176.600 -0.004 0.000 1.168 565 K CA -0.073 56.211 56.287 -0.005 0.000 1.043 565 K CB 0.604 33.105 32.500 0.002 0.000 0.967 565 K HN 0.031 nan 8.250 nan 0.000 0.585 566 R N 1.124 121.618 120.500 -0.010 0.000 2.425 566 R HA -0.041 4.299 4.340 -0.000 0.000 0.206 566 R C 0.990 177.287 176.300 -0.006 0.000 1.117 566 R CA 1.373 57.465 56.100 -0.013 0.000 1.098 566 R CB -0.097 30.183 30.300 -0.035 0.000 0.843 566 R HN 0.064 nan 8.270 nan 0.000 0.480 567 E N -0.357 119.841 120.200 -0.004 0.000 2.453 567 E HA 0.033 4.383 4.350 -0.000 0.000 0.211 567 E C 1.200 177.797 176.600 -0.005 0.000 0.897 567 E CA 0.412 56.809 56.400 -0.005 0.000 1.063 567 E CB 0.739 30.431 29.700 -0.013 0.000 1.080 567 E HN 0.308 nan 8.360 nan 0.000 0.512 568 V N 1.553 121.463 119.914 -0.007 0.000 2.725 568 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 568 V C 2.386 178.482 176.094 0.003 0.000 1.058 568 V CA 0.611 62.899 62.300 -0.020 0.000 1.080 568 V CB -0.255 31.553 31.823 -0.025 0.000 0.713 568 V HN 0.241 nan 8.190 nan 0.000 0.465 569 L N 0.748 121.994 121.223 0.038 0.000 1.921 569 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 569 L C 2.106 179.028 176.870 0.087 0.000 1.081 569 L CA 2.175 57.067 54.840 0.086 0.000 0.771 569 L CB -0.604 41.516 42.059 0.102 0.000 0.888 569 L HN 0.441 nan 8.230 nan 0.000 0.433 570 E N -0.158 120.126 120.200 0.140 0.000 3.079 570 E HA -0.163 4.187 4.350 -0.000 0.000 0.267 570 E C 1.216 177.825 176.600 0.016 0.000 1.509 570 E CA 0.054 56.542 56.400 0.147 0.000 1.630 570 E CB 0.079 29.905 29.700 0.210 0.000 1.373 570 E HN 0.353 nan 8.360 nan 0.000 0.439 571 R N -0.738 119.747 120.500 -0.025 0.000 3.350 571 R HA 0.030 4.370 4.340 -0.000 0.000 0.148 571 R C 1.574 177.834 176.300 -0.067 0.000 0.732 571 R CA 0.304 56.375 56.100 -0.049 0.000 1.152 571 R CB -0.004 30.266 30.300 -0.050 0.000 1.613 571 R HN 0.137 nan 8.270 nan 0.000 0.529 572 V N 2.133 122.015 119.914 -0.053 0.000 2.261 572 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 572 V C 2.529 178.609 176.094 -0.024 0.000 1.047 572 V CA 2.202 64.493 62.300 -0.014 0.000 1.015 572 V CB -0.670 31.202 31.823 0.083 0.000 0.642 572 V HN 0.557 nan 8.190 nan 0.000 0.446 573 A N -0.417 122.343 122.820 -0.099 0.000 1.884 573 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 573 A C 2.226 179.641 177.584 -0.282 0.000 1.197 573 A CA 2.126 53.988 52.037 -0.291 0.000 0.637 573 A CB -0.609 17.922 19.000 -0.780 0.000 0.827 573 A HN 0.497 nan 8.150 nan 0.000 0.450 574 E N -0.504 119.547 120.200 -0.248 0.000 2.058 574 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 574 E C 2.269 178.815 176.600 -0.091 0.000 0.997 574 E CA 1.844 58.146 56.400 -0.163 0.000 0.801 574 E CB -0.817 28.824 29.700 -0.099 0.000 0.746 574 E HN 0.661 nan 8.360 nan 0.000 0.450 575 T N 1.901 116.416 114.554 -0.064 0.000 2.777 575 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 575 T C 2.037 176.726 174.700 -0.018 0.000 1.040 575 T CA 0.556 62.637 62.100 -0.032 0.000 1.141 575 T CB -0.219 68.635 68.868 -0.023 0.000 0.868 575 T HN 0.087 nan 8.240 nan 0.000 0.444 576 L N 0.873 122.086 121.223 -0.016 0.000 1.970 576 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 576 L C 2.562 179.423 176.870 -0.015 0.000 1.071 576 L CA 1.400 56.241 54.840 0.002 0.000 0.751 576 L CB -0.583 41.483 42.059 0.013 0.000 0.889 576 L HN 0.268 nan 8.230 nan 0.000 0.432 577 L N 0.145 121.338 121.223 -0.050 0.000 2.103 577 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 577 L C 2.414 179.272 176.870 -0.020 0.000 1.080 577 L CA 2.424 57.239 54.840 -0.041 0.000 0.764 577 L CB -0.463 41.548 42.059 -0.079 0.000 0.890 577 L HN 0.455 nan 8.230 nan 0.000 0.435 578 E N 0.038 120.225 120.200 -0.022 0.000 2.016 578 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 578 E C 2.068 178.667 176.600 -0.001 0.000 0.985 578 E CA 1.226 57.620 56.400 -0.010 0.000 0.802 578 E CB -0.077 29.615 29.700 -0.013 0.000 0.762 578 E HN 0.259 nan 8.360 nan 0.000 0.448 579 R N -0.232 120.270 120.500 0.003 0.000 2.393 579 R HA 0.190 4.530 4.340 -0.000 0.000 0.244 579 R C -0.140 176.169 176.300 0.015 0.000 0.920 579 R CA 0.387 56.493 56.100 0.010 0.000 1.076 579 R CB 0.264 30.572 30.300 0.013 0.000 1.119 579 R HN 0.231 nan 8.270 nan 0.000 0.524 580 E N 0.053 120.260 120.200 0.013 0.000 2.971 580 E HA -0.256 4.094 4.350 -0.000 0.000 0.271 580 E C -0.881 175.732 176.600 0.022 0.000 1.053 580 E CA 1.242 57.652 56.400 0.016 0.000 0.817 580 E CB -0.602 29.107 29.700 0.015 0.000 1.410 580 E HN 0.209 nan 8.360 nan 0.000 0.445 581 T N -0.819 113.751 114.554 0.028 0.000 3.714 581 T HA 0.314 4.664 4.350 -0.000 0.000 0.443 581 T C -1.330 173.400 174.700 0.049 0.000 1.427 581 T CA -0.665 61.456 62.100 0.034 0.000 1.098 581 T CB 0.385 69.269 68.868 0.025 0.000 1.430 581 T HN 0.129 nan 8.240 nan 0.000 0.447 582 L N 2.627 123.894 121.223 0.073 0.000 2.344 582 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 582 L C 0.580 177.507 176.870 0.094 0.000 1.035 582 L CA -0.625 54.278 54.840 0.106 0.000 0.807 582 L CB 1.857 44.033 42.059 0.197 0.000 1.237 582 L HN 0.530 nan 8.230 nan 0.000 0.442 583 T N 2.027 116.639 114.554 0.096 0.000 2.977 583 T HA 0.519 4.869 4.350 -0.000 0.000 0.346 583 T C 0.686 175.444 174.700 0.097 0.000 1.140 583 T CA 0.404 62.548 62.100 0.073 0.000 1.040 583 T CB 1.231 70.127 68.868 0.046 0.000 1.046 583 T HN 0.884 nan 8.240 nan 0.000 0.494 584 A N 3.241 126.132 122.820 0.118 0.000 4.920 584 A HA -0.324 3.996 4.320 -0.000 0.000 0.357 584 A C 1.989 179.656 177.584 0.138 0.000 1.642 584 A CA 1.998 54.111 52.037 0.126 0.000 0.716 584 A CB -1.519 17.520 19.000 0.066 0.000 1.508 584 A HN 0.632 nan 8.150 nan 0.000 0.443 585 E N -0.079 120.170 120.200 0.081 0.000 2.085 585 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 585 E C 2.008 178.650 176.600 0.069 0.000 0.994 585 E CA 1.743 58.178 56.400 0.058 0.000 0.801 585 E CB -0.365 29.356 29.700 0.035 0.000 0.743 585 E HN 0.753 nan 8.360 nan 0.000 0.453 586 E N -0.218 120.030 120.200 0.081 0.000 2.086 586 E HA -0.243 4.107 4.350 -0.000 0.000 0.205 586 E C 2.020 178.672 176.600 0.088 0.000 1.027 586 E CA 1.595 58.040 56.400 0.074 0.000 0.830 586 E CB -0.560 29.189 29.700 0.082 0.000 0.751 586 E HN 0.281 nan 8.360 nan 0.000 0.456 587 F N 1.949 121.902 119.950 0.006 0.000 2.043 587 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 587 F C 2.577 178.333 175.800 -0.074 0.000 1.121 587 F CA 2.117 60.115 58.000 -0.002 0.000 1.199 587 F CB -0.345 38.695 39.000 0.067 0.000 0.968 587 F HN -0.028 nan 8.300 nan 0.000 0.478 588 Q N -0.239 119.620 119.800 0.098 0.000 2.156 588 Q HA -0.323 4.017 4.340 -0.000 0.000 0.211 588 Q C 2.397 178.326 176.000 -0.119 0.000 0.995 588 Q CA 2.352 58.119 55.803 -0.061 0.000 0.877 588 Q CB -0.346 28.379 28.738 -0.021 0.000 0.920 588 Q HN 0.454 nan 8.270 nan 0.000 0.416 589 R N -0.366 120.086 120.500 -0.080 0.000 2.062 589 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 589 R C 2.236 178.465 176.300 -0.118 0.000 1.128 589 R CA 1.061 57.117 56.100 -0.073 0.000 0.960 589 R CB -0.013 30.265 30.300 -0.036 0.000 0.855 589 R HN 0.091 nan 8.270 nan 0.000 0.432 590 V N 0.296 120.110 119.914 -0.166 0.000 2.287 590 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 590 V C 2.328 178.281 176.094 -0.236 0.000 1.053 590 V CA 1.791 63.979 62.300 -0.188 0.000 1.027 590 V CB -0.492 31.212 31.823 -0.197 0.000 0.646 590 V HN 0.161 nan 8.190 nan 0.000 0.447 591 V N -0.544 119.140 119.914 -0.383 0.000 2.231 591 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 591 V C 1.625 177.638 176.094 -0.135 0.000 1.054 591 V CA 1.801 63.922 62.300 -0.299 0.000 1.015 591 V CB -0.529 31.107 31.823 -0.311 0.000 0.638 591 V HN 0.573 nan 8.190 nan 0.000 0.444 592 E N 1.026 121.165 120.200 -0.102 0.000 1.858 592 E HA 0.208 4.558 4.350 -0.000 0.000 0.278 592 E C 0.977 177.548 176.600 -0.050 0.000 1.172 592 E CA 0.062 56.432 56.400 -0.050 0.000 1.127 592 E CB -0.571 29.111 29.700 -0.030 0.000 1.084 592 E HN 0.562 nan 8.360 nan 0.000 0.455 593 G N 4.027 112.798 108.800 -0.049 0.000 2.064 593 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.243 593 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.243 593 G C -0.228 174.651 174.900 -0.034 0.000 0.594 593 G CA 0.697 45.772 45.100 -0.041 0.000 1.003 593 G HN 0.406 nan 8.290 nan 0.000 0.403 594 L N 2.725 123.924 121.223 -0.040 0.000 2.543 594 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 594 L C -1.938 174.912 176.870 -0.033 0.000 0.945 594 L CA -1.874 52.947 54.840 -0.031 0.000 0.869 594 L CB 2.931 44.973 42.059 -0.027 0.000 1.294 594 L HN 0.108 nan 8.230 nan 0.000 0.405 595 P HA 0.179 nan 4.420 nan 0.000 0.271 595 P C -1.297 175.992 177.300 -0.018 0.000 1.244 595 P CA -0.413 62.674 63.100 -0.022 0.000 0.793 595 P CB 1.091 32.782 31.700 -0.015 0.000 0.984 596 L N 0.849 122.063 121.223 -0.014 0.000 2.406 596 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 596 L C 0.550 177.417 176.870 -0.004 0.000 0.980 596 L CA -0.580 54.256 54.840 -0.008 0.000 0.831 596 L CB 1.005 43.060 42.059 -0.007 0.000 1.253 596 L HN 0.421 nan 8.230 nan 0.000 0.406 597 E N 1.695 121.894 120.200 -0.002 0.000 3.196 597 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 597 E C -0.091 176.511 176.600 0.003 0.000 1.430 597 E CA -0.329 56.072 56.400 0.000 0.000 1.176 597 E CB 0.560 30.260 29.700 0.001 0.000 1.228 597 E HN 0.712 nan 8.360 nan 0.000 0.730 598 A N 2.425 125.247 122.820 0.004 0.000 2.618 598 A HA 0.130 4.450 4.320 -0.000 0.000 0.293 598 A C -2.021 175.568 177.584 0.008 0.000 1.413 598 A CA -0.968 51.073 52.037 0.007 0.000 1.074 598 A CB -1.150 17.855 19.000 0.007 0.000 1.087 598 A HN 0.215 nan 8.150 nan 0.000 0.553 599 P HA 0.234 nan 4.420 nan 0.000 0.272 599 P C 0.429 177.735 177.300 0.011 0.000 1.254 599 P CA -0.424 62.682 63.100 0.010 0.000 0.795 599 P CB 0.283 31.990 31.700 0.012 0.000 1.022 600 E N 0.000 120.207 120.200 0.012 0.000 2.725 600 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 600 E CA 0.000 56.408 56.400 0.013 0.000 0.976 600 E CB 0.000 29.709 29.700 0.014 0.000 0.812 600 E HN 0.000 nan 8.360 nan 0.000 0.440