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 1byg_1_A DATA FIRST_RESID 187 DATA SEQUENCE GWALNMKELK LLQTIGKGEF GDVMLGDYRG NKVAVKCIKN DXXAQAFLAE DATA SEQUENCE ASVMTQLRHS NLVQLLGVIV EEXXGLYIVT EYMAKGSLVD YLRSRGRSVL DATA SEQUENCE GGDCLLKFSL DVCEAMEYLE GNNFVHRDLA ARNVLVSEDN VAKVSDFGLX DATA SEQUENCE XXXXXXXXXX XLPVKWTAPE ALREKKFSTK SDVWSFGILL WEIYSFGRVP DATA SEQUENCE YPRIPLKDVV PRVEKGYKMD APDGCPPAVY EVMKNCWHLD AAMRPSFLQL DATA SEQUENCE REQLEHIKTH EL 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 187 G HA2 0.000 nan 3.960 nan 0.000 0.244 187 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 187 G C 0.000 174.701 174.900 -0.332 0.000 0.946 187 G CA 0.000 44.925 45.100 -0.291 0.000 0.502 188 W N 1.539 122.842 121.300 0.005 0.000 3.058 188 W HA 0.676 5.334 4.660 -0.004 0.000 0.306 188 W C 1.263 177.781 176.519 -0.001 0.000 1.188 188 W CA 0.276 57.621 57.345 0.001 0.000 1.651 188 W CB 0.982 30.445 29.460 0.006 0.000 1.051 188 W HN 0.328 nan 8.180 nan 0.000 0.592 189 A N 1.758 124.694 122.820 0.194 0.000 2.328 189 A HA 0.549 4.866 4.320 -0.004 0.000 0.284 189 A C -0.429 177.214 177.584 0.098 0.000 1.160 189 A CA -0.070 52.050 52.037 0.138 0.000 0.818 189 A CB 0.310 19.377 19.000 0.111 0.000 1.087 189 A HN 0.107 nan 8.150 nan 0.000 0.504 190 L N 1.379 122.656 121.223 0.091 0.000 2.331 190 L HA 0.383 4.720 4.340 -0.004 0.000 0.268 190 L C 0.091 177.079 176.870 0.196 0.000 1.015 190 L CA -1.046 53.855 54.840 0.102 0.000 0.807 190 L CB 1.457 43.438 42.059 -0.130 0.000 1.293 190 L HN 0.767 nan 8.230 nan 0.000 0.451 191 N N 1.138 120.029 118.700 0.319 0.000 2.437 191 N HA 0.139 4.876 4.740 -0.004 0.000 0.243 191 N C 0.547 176.191 175.510 0.223 0.000 1.041 191 N CA -0.029 53.150 53.050 0.214 0.000 0.940 191 N CB 1.020 39.585 38.487 0.131 0.000 1.133 191 N HN 0.587 nan 8.380 nan 0.000 0.506 192 M N 3.881 123.581 119.600 0.167 0.000 2.144 192 M HA -0.196 4.281 4.480 -0.004 0.000 0.260 192 M C 1.282 177.624 176.300 0.070 0.000 1.067 192 M CA 1.683 57.064 55.300 0.136 0.000 1.095 192 M CB 0.126 32.806 32.600 0.135 0.000 1.365 192 M HN 0.435 nan 8.290 nan 0.000 0.406 193 K N -0.244 120.186 120.400 0.049 0.000 2.173 193 K HA -0.226 4.092 4.320 -0.004 0.000 0.207 193 K C 1.447 178.021 176.600 -0.043 0.000 1.046 193 K CA 1.803 58.093 56.287 0.005 0.000 0.929 193 K CB -0.334 32.170 32.500 0.006 0.000 0.720 193 K HN 0.563 nan 8.250 nan 0.000 0.453 194 E N 0.200 120.350 120.200 -0.083 0.000 2.474 194 E HA 0.052 4.399 4.350 -0.004 0.000 0.195 194 E C -0.551 175.886 176.600 -0.272 0.000 1.039 194 E CA -0.303 55.947 56.400 -0.251 0.000 0.881 194 E CB 0.420 29.827 29.700 -0.489 0.000 0.970 194 E HN -0.008 nan 8.360 nan 0.000 0.486 195 L N 1.608 122.817 121.223 -0.024 0.000 2.289 195 L HA 0.292 4.629 4.340 -0.004 0.000 0.285 195 L C -0.955 175.896 176.870 -0.031 0.000 1.049 195 L CA -0.203 54.684 54.840 0.078 0.000 0.804 195 L CB 0.842 43.006 42.059 0.175 0.000 1.195 195 L HN -0.244 nan 8.230 nan 0.000 0.428 196 K N 6.326 126.702 120.400 -0.039 0.000 2.358 196 K HA 0.492 4.810 4.320 -0.004 0.000 0.260 196 K C -1.234 175.319 176.600 -0.078 0.000 0.956 196 K CA -0.517 55.731 56.287 -0.064 0.000 0.834 196 K CB 1.482 33.946 32.500 -0.060 0.000 1.102 196 K HN 0.505 nan 8.250 nan 0.000 0.431 197 L N 5.329 126.491 121.223 -0.101 0.000 2.325 197 L HA 0.171 4.509 4.340 -0.004 0.000 0.284 197 L C 0.897 177.724 176.870 -0.071 0.000 1.089 197 L CA -0.223 54.556 54.840 -0.102 0.000 0.836 197 L CB 0.138 42.118 42.059 -0.132 0.000 1.184 197 L HN 0.621 nan 8.230 nan 0.000 0.444 198 L N 2.243 123.424 121.223 -0.069 0.000 2.200 198 L HA 0.201 4.538 4.340 -0.004 0.000 0.200 198 L C 0.720 177.565 176.870 -0.042 0.000 1.072 198 L CA 0.594 55.400 54.840 -0.057 0.000 0.787 198 L CB 0.059 42.076 42.059 -0.071 0.000 0.957 198 L HN 0.652 nan 8.230 nan 0.000 0.459 199 Q N -0.713 119.062 119.800 -0.042 0.000 2.386 199 Q HA 0.219 4.556 4.340 -0.004 0.000 0.274 199 Q C -1.317 174.676 176.000 -0.012 0.000 1.011 199 Q CA -0.432 55.357 55.803 -0.023 0.000 0.867 199 Q CB 2.320 31.046 28.738 -0.019 0.000 1.409 199 Q HN -0.082 nan 8.270 nan 0.000 0.395 200 T N 3.855 118.409 114.554 -0.001 0.000 2.834 200 T HA 0.274 4.621 4.350 -0.004 0.000 0.298 200 T C 0.944 175.654 174.700 0.018 0.000 0.966 200 T CA 0.221 62.326 62.100 0.008 0.000 1.141 200 T CB -0.068 68.806 68.868 0.011 0.000 0.905 200 T HN 0.514 nan 8.240 nan 0.000 0.535 201 I N 0.595 121.181 120.570 0.027 0.000 4.338 201 I HA 0.617 4.785 4.170 -0.004 0.000 0.329 201 I C 0.699 176.837 176.117 0.034 0.000 1.378 201 I CA -0.553 60.773 61.300 0.043 0.000 1.170 201 I CB 0.606 38.655 38.000 0.082 0.000 1.206 201 I HN 0.649 nan 8.210 nan 0.000 0.432 202 G N 1.790 110.604 108.800 0.022 0.000 2.506 202 G HA2 0.551 4.508 3.960 -0.004 0.000 0.292 202 G HA3 0.551 4.508 3.960 -0.004 0.000 0.292 202 G C -2.084 172.821 174.900 0.009 0.000 1.425 202 G CA -0.796 44.313 45.100 0.014 0.000 0.788 202 G HN 0.111 nan 8.290 nan 0.000 0.490 203 K N 0.226 120.631 120.400 0.008 0.000 2.565 203 K HA 0.672 4.990 4.320 -0.004 0.000 0.251 203 K C -0.222 176.388 176.600 0.015 0.000 0.956 203 K CA -0.698 55.595 56.287 0.011 0.000 0.809 203 K CB 2.141 34.649 32.500 0.013 0.000 1.267 203 K HN 1.017 nan 8.250 nan 0.000 0.438 204 G N 1.178 109.994 108.800 0.027 0.000 2.887 204 G HA2 0.292 4.249 3.960 -0.004 0.000 0.277 204 G HA3 0.292 4.249 3.960 -0.004 0.000 0.277 204 G C 0.073 175.016 174.900 0.072 0.000 1.346 204 G CA -0.540 44.592 45.100 0.054 0.000 1.058 204 G HN 0.581 nan 8.290 nan 0.000 0.535 205 E N -0.934 119.328 120.200 0.104 0.000 2.152 205 E HA -0.016 4.331 4.350 -0.004 0.000 0.192 205 E C 1.847 178.442 176.600 -0.008 0.000 0.983 205 E CA 0.655 57.081 56.400 0.043 0.000 0.818 205 E CB -0.086 29.633 29.700 0.033 0.000 0.758 205 E HN 0.416 nan 8.360 nan 0.000 0.467 206 F N 0.317 120.281 119.950 0.023 0.000 2.161 206 F HA -0.046 4.479 4.527 -0.004 0.000 0.300 206 F C 1.344 177.119 175.800 -0.043 0.000 1.089 206 F CA 1.502 59.509 58.000 0.012 0.000 1.282 206 F CB 0.203 39.160 39.000 -0.072 0.000 1.010 206 F HN 0.053 nan 8.300 nan 0.000 0.485 207 G N -1.115 107.743 108.800 0.097 0.000 2.352 207 G HA2 0.061 4.019 3.960 -0.004 0.000 0.302 207 G HA3 0.061 4.019 3.960 -0.004 0.000 0.302 207 G C -1.854 173.061 174.900 0.025 0.000 1.370 207 G CA -1.038 44.086 45.100 0.040 0.000 0.918 207 G HN -0.173 nan 8.290 nan 0.000 0.610 208 D N -0.926 119.487 120.400 0.022 0.000 2.360 208 D HA 0.439 5.077 4.640 -0.004 0.000 0.242 208 D C 0.191 176.492 176.300 0.002 0.000 1.184 208 D CA 0.183 54.191 54.000 0.014 0.000 0.930 208 D CB 1.839 42.652 40.800 0.021 0.000 1.161 208 D HN 0.286 nan 8.370 nan 0.000 0.447 209 V N 1.448 121.360 119.914 -0.004 0.000 2.495 209 V HA 0.392 4.510 4.120 -0.004 0.000 0.298 209 V C 0.067 176.165 176.094 0.007 0.000 1.031 209 V CA -0.581 61.712 62.300 -0.011 0.000 0.871 209 V CB 1.500 33.309 31.823 -0.024 0.000 0.988 209 V HN 0.370 nan 8.190 nan 0.000 0.432 210 M N 4.654 124.256 119.600 0.002 0.000 2.465 210 M HA 0.504 4.982 4.480 -0.004 0.000 0.316 210 M C -0.930 175.362 176.300 -0.014 0.000 1.121 210 M CA -0.925 54.372 55.300 -0.005 0.000 0.934 210 M CB 2.187 34.772 32.600 -0.026 0.000 1.692 210 M HN 0.472 nan 8.290 nan 0.000 0.444 211 L N 2.670 123.875 121.223 -0.029 0.000 2.500 211 L HA 0.493 4.831 4.340 -0.004 0.000 0.272 211 L C 0.132 176.924 176.870 -0.130 0.000 1.149 211 L CA 0.850 55.613 54.840 -0.128 0.000 0.897 211 L CB -0.079 41.878 42.059 -0.171 0.000 1.178 211 L HN 0.751 nan 8.230 nan 0.000 0.473 212 G N 3.500 112.218 108.800 -0.137 0.000 2.685 212 G HA2 0.385 4.343 3.960 -0.004 0.000 0.298 212 G HA3 0.385 4.343 3.960 -0.004 0.000 0.298 212 G C -1.584 173.263 174.900 -0.088 0.000 1.277 212 G CA -0.486 44.557 45.100 -0.095 0.000 0.986 212 G HN 0.578 nan 8.290 nan 0.000 0.487 213 D N -0.584 119.790 120.400 -0.044 0.000 2.505 213 D HA 0.259 4.897 4.640 -0.004 0.000 0.250 213 D C -1.691 174.633 176.300 0.041 0.000 1.164 213 D CA -0.444 53.541 54.000 -0.025 0.000 0.870 213 D CB 1.696 42.465 40.800 -0.052 0.000 1.160 213 D HN 0.190 nan 8.370 nan 0.000 0.549 214 Y N 5.162 125.429 120.300 -0.055 0.000 2.417 214 Y HA 0.172 4.720 4.550 -0.004 0.000 0.336 214 Y C 0.597 176.481 175.900 -0.027 0.000 0.961 214 Y CA -0.765 57.313 58.100 -0.036 0.000 1.215 214 Y CB 0.526 38.975 38.460 -0.019 0.000 1.120 214 Y HN 0.445 nan 8.280 nan 0.000 0.499 215 R N 3.664 123.958 120.500 -0.344 0.000 2.629 215 R HA -0.256 4.081 4.340 -0.004 0.000 0.225 215 R C 0.695 176.932 176.300 -0.105 0.000 0.777 215 R CA 1.078 57.017 56.100 -0.268 0.000 0.528 215 R CB -2.171 27.890 30.300 -0.397 0.000 1.182 215 R HN 1.223 nan 8.270 nan 0.000 0.520 216 G N -0.253 108.512 108.800 -0.058 0.000 2.659 216 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.202 216 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.202 216 G C -0.252 174.648 174.900 -0.000 0.000 1.186 216 G CA -0.013 45.073 45.100 -0.024 0.000 0.783 216 G HN 0.504 nan 8.290 nan 0.000 0.521 217 N N 1.580 120.300 118.700 0.034 0.000 2.473 217 N HA 0.402 5.139 4.740 -0.004 0.000 0.291 217 N C -0.179 175.339 175.510 0.013 0.000 1.083 217 N CA -0.393 52.677 53.050 0.035 0.000 0.951 217 N CB 1.469 39.993 38.487 0.061 0.000 1.164 217 N HN 0.372 nan 8.380 nan 0.000 0.480 218 K N 0.929 121.308 120.400 -0.034 0.000 2.491 218 K HA 0.070 4.388 4.320 -0.004 0.000 0.279 218 K C -0.002 176.554 176.600 -0.074 0.000 1.026 218 K CA 0.218 56.419 56.287 -0.143 0.000 1.070 218 K CB 0.221 32.564 32.500 -0.261 0.000 0.887 218 K HN 0.388 nan 8.250 nan 0.000 0.481 219 V N -0.791 119.061 119.914 -0.103 0.000 3.130 219 V HA 0.830 4.948 4.120 -0.004 0.000 0.310 219 V C -0.866 175.225 176.094 -0.004 0.000 1.158 219 V CA -1.272 61.030 62.300 0.003 0.000 1.029 219 V CB 1.915 33.750 31.823 0.020 0.000 1.057 219 V HN 0.708 nan 8.190 nan 0.000 0.436 220 A N 1.464 124.336 122.820 0.086 0.000 2.317 220 A HA 0.904 5.222 4.320 -0.004 0.000 0.327 220 A C -0.710 176.881 177.584 0.013 0.000 1.178 220 A CA -0.669 51.423 52.037 0.091 0.000 0.817 220 A CB 1.434 20.512 19.000 0.130 0.000 1.189 220 A HN 1.406 nan 8.150 nan 0.000 0.489 221 V N 2.158 122.067 119.914 -0.008 0.000 2.638 221 V HA 0.411 4.529 4.120 -0.004 0.000 0.306 221 V C -0.129 175.951 176.094 -0.024 0.000 1.052 221 V CA -0.749 61.538 62.300 -0.022 0.000 0.885 221 V CB 1.922 33.719 31.823 -0.043 0.000 0.999 221 V HN 0.912 nan 8.190 nan 0.000 0.424 222 K N 3.030 123.403 120.400 -0.045 0.000 2.292 222 K HA 0.461 4.779 4.320 -0.004 0.000 0.270 222 K C -0.895 175.717 176.600 0.019 0.000 1.062 222 K CA -0.315 55.909 56.287 -0.104 0.000 0.916 222 K CB 0.603 32.907 32.500 -0.327 0.000 1.166 222 K HN 0.793 nan 8.250 nan 0.000 0.458 223 C N 6.350 125.699 119.300 0.083 0.000 2.349 223 C HA 0.392 4.850 4.460 -0.004 0.000 0.348 223 C C 0.201 175.216 174.990 0.042 0.000 1.223 223 C CA -0.772 58.353 59.018 0.179 0.000 1.746 223 C CB -1.300 26.583 27.740 0.239 0.000 2.360 223 C HN 0.697 nan 8.230 nan 0.000 0.533 224 I N 3.925 124.481 120.570 -0.025 0.000 2.525 224 I HA 0.431 4.598 4.170 -0.004 0.000 0.301 224 I C 0.550 176.639 176.117 -0.047 0.000 0.992 224 I CA -0.069 61.236 61.300 0.008 0.000 1.162 224 I CB 1.421 39.478 38.000 0.096 0.000 1.332 224 I HN 0.673 nan 8.210 nan 0.000 0.458 225 K N 2.073 122.459 120.400 -0.023 0.000 2.757 225 K HA 0.163 4.481 4.320 -0.004 0.000 0.201 225 K C -0.076 176.507 176.600 -0.027 0.000 1.495 225 K CA -0.256 56.009 56.287 -0.037 0.000 1.090 225 K CB 0.155 32.639 32.500 -0.026 0.000 1.796 225 K HN 0.615 nan 8.250 nan 0.000 0.523 226 N N 3.702 122.380 118.700 -0.037 0.000 2.454 226 N HA -0.030 4.708 4.740 -0.004 0.000 0.285 226 N C -0.714 174.753 175.510 -0.071 0.000 1.233 226 N CA 0.027 53.043 53.050 -0.057 0.000 1.036 226 N CB 0.221 38.662 38.487 -0.078 0.000 1.423 226 N HN 0.117 nan 8.380 nan 0.000 0.495 231 Q N 0.793 120.694 119.800 0.167 0.000 2.230 231 Q HA 0.094 4.432 4.340 -0.004 0.000 0.202 231 Q C 1.888 177.929 176.000 0.068 0.000 0.963 231 Q CA 1.804 57.657 55.803 0.084 0.000 0.866 231 Q CB -0.187 28.585 28.738 0.056 0.000 0.931 231 Q HN 0.750 nan 8.270 nan 0.000 0.452 232 A N 1.327 124.216 122.820 0.114 0.000 1.825 232 A HA -0.160 4.157 4.320 -0.004 0.000 0.214 232 A C 1.885 179.521 177.584 0.086 0.000 1.206 232 A CA 1.275 53.371 52.037 0.097 0.000 0.609 232 A CB -1.313 17.767 19.000 0.133 0.000 0.851 232 A HN 0.625 nan 8.150 nan 0.000 0.445 233 F N 0.398 120.371 119.950 0.037 0.000 2.087 233 F HA -0.229 4.295 4.527 -0.004 0.000 0.299 233 F C 1.764 177.552 175.800 -0.021 0.000 1.100 233 F CA 2.028 60.005 58.000 -0.039 0.000 1.226 233 F CB -0.600 38.350 39.000 -0.083 0.000 0.983 233 F HN 0.161 nan 8.300 nan 0.000 0.479 234 L N 0.863 121.817 121.223 -0.449 0.000 2.187 234 L HA -0.113 4.224 4.340 -0.004 0.000 0.213 234 L C 2.527 179.179 176.870 -0.364 0.000 1.100 234 L CA 1.810 56.340 54.840 -0.517 0.000 0.765 234 L CB -1.611 40.358 42.059 -0.150 0.000 0.904 234 L HN 0.332 nan 8.230 nan 0.000 0.437 235 A N -0.463 122.225 122.820 -0.219 0.000 1.898 235 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 235 A C 1.874 179.361 177.584 -0.162 0.000 1.181 235 A CA 1.491 53.445 52.037 -0.139 0.000 0.620 235 A CB -0.499 18.460 19.000 -0.068 0.000 0.819 235 A HN 0.626 nan 8.150 nan 0.000 0.442 236 E N 0.518 120.598 120.200 -0.200 0.000 2.463 236 E HA 0.369 4.717 4.350 -0.004 0.000 0.191 236 E C 1.575 178.002 176.600 -0.288 0.000 1.083 236 E CA 0.218 56.526 56.400 -0.153 0.000 0.872 236 E CB -0.182 29.484 29.700 -0.057 0.000 0.966 236 E HN 0.561 nan 8.360 nan 0.000 0.491 237 A N 1.728 124.262 122.820 -0.476 0.000 1.834 237 A HA -0.260 4.058 4.320 -0.004 0.000 0.216 237 A C 2.369 179.764 177.584 -0.316 0.000 1.203 237 A CA 1.985 53.665 52.037 -0.596 0.000 0.621 237 A CB -0.864 17.774 19.000 -0.603 0.000 0.841 237 A HN 0.286 nan 8.150 nan 0.000 0.446 238 S N -0.020 115.557 115.700 -0.204 0.000 2.381 238 S HA -0.233 4.234 4.470 -0.004 0.000 0.230 238 S C 1.833 176.403 174.600 -0.049 0.000 1.052 238 S CA 1.949 60.092 58.200 -0.095 0.000 1.068 238 S CB -1.148 62.037 63.200 -0.026 0.000 0.918 238 S HN 0.454 nan 8.310 nan 0.000 0.448 239 V N 1.366 121.264 119.914 -0.027 0.000 2.358 239 V HA -0.063 4.054 4.120 -0.004 0.000 0.246 239 V C 2.334 178.435 176.094 0.012 0.000 1.047 239 V CA 1.419 63.745 62.300 0.044 0.000 1.035 239 V CB -0.723 31.160 31.823 0.099 0.000 0.658 239 V HN 0.419 nan 8.190 nan 0.000 0.452 240 M N 0.483 120.038 119.600 -0.076 0.000 2.476 240 M HA -0.050 4.427 4.480 -0.004 0.000 0.262 240 M C 1.877 178.098 176.300 -0.132 0.000 1.079 240 M CA 1.326 56.526 55.300 -0.168 0.000 1.104 240 M CB -0.819 31.733 32.600 -0.079 0.000 1.409 240 M HN 0.498 nan 8.290 nan 0.000 0.467 241 T N -0.900 113.547 114.554 -0.178 0.000 3.107 241 T HA -0.023 4.324 4.350 -0.004 0.000 0.249 241 T C 1.622 176.260 174.700 -0.104 0.000 1.096 241 T CA 0.285 62.199 62.100 -0.311 0.000 1.012 241 T CB 0.091 68.518 68.868 -0.735 0.000 0.977 241 T HN 0.435 nan 8.240 nan 0.000 0.527 242 Q N 0.983 120.779 119.800 -0.008 0.000 2.331 242 Q HA 0.104 4.441 4.340 -0.004 0.000 0.203 242 Q C 0.364 176.445 176.000 0.135 0.000 0.944 242 Q CA 0.297 56.159 55.803 0.098 0.000 0.892 242 Q CB -0.164 28.636 28.738 0.103 0.000 0.983 242 Q HN 0.477 nan 8.270 nan 0.000 0.482 243 L N 2.992 124.270 121.223 0.091 0.000 2.565 243 L HA 0.143 4.481 4.340 -0.004 0.000 0.275 243 L C -0.330 176.616 176.870 0.128 0.000 1.137 243 L CA 0.389 55.340 54.840 0.185 0.000 0.915 243 L CB 0.253 42.365 42.059 0.088 0.000 1.232 243 L HN 0.069 nan 8.230 nan 0.000 0.473 244 R N 2.689 123.259 120.500 0.117 0.000 2.574 244 R HA 0.585 4.922 4.340 -0.004 0.000 0.288 244 R C -1.004 175.138 176.300 -0.263 0.000 1.004 244 R CA -0.822 55.263 56.100 -0.026 0.000 0.895 244 R CB 2.062 32.393 30.300 0.052 0.000 1.191 244 R HN 0.494 nan 8.270 nan 0.000 0.444 245 H N 0.425 119.254 119.070 -0.401 0.000 3.060 245 H HA 0.052 4.606 4.556 -0.004 0.000 0.330 245 H C -0.187 174.996 175.328 -0.241 0.000 1.305 245 H CA -0.118 55.638 56.048 -0.485 0.000 1.209 245 H CB 2.229 31.440 29.762 -0.919 0.000 1.913 245 H HN 0.612 nan 8.280 nan 0.000 0.534 246 S N 1.920 117.271 115.700 -0.582 0.000 2.603 246 S HA -0.036 4.431 4.470 -0.004 0.000 0.229 246 S C 0.206 174.773 174.600 -0.055 0.000 0.972 246 S CA 1.009 59.058 58.200 -0.251 0.000 0.935 246 S CB -0.399 62.649 63.200 -0.252 0.000 0.769 246 S HN 0.579 nan 8.310 nan 0.000 0.536 247 N N 0.174 118.981 118.700 0.179 0.000 2.282 247 N HA 0.413 5.151 4.740 -0.004 0.000 0.240 247 N C -1.386 174.181 175.510 0.093 0.000 1.182 247 N CA -0.202 52.944 53.050 0.159 0.000 0.874 247 N CB 0.782 39.384 38.487 0.192 0.000 1.126 247 N HN 0.214 nan 8.380 nan 0.000 0.516 248 L N 1.086 122.347 121.223 0.063 0.000 2.356 248 L HA 0.417 4.754 4.340 -0.004 0.000 0.277 248 L C -0.454 176.414 176.870 -0.003 0.000 0.996 248 L CA -0.950 53.898 54.840 0.014 0.000 0.822 248 L CB 1.750 43.803 42.059 -0.009 0.000 1.256 248 L HN -0.145 nan 8.230 nan 0.000 0.413 249 V N 4.020 123.928 119.914 -0.011 0.000 2.625 249 V HA -0.083 4.034 4.120 -0.004 0.000 0.305 249 V C 0.596 176.683 176.094 -0.011 0.000 1.055 249 V CA 0.202 62.492 62.300 -0.018 0.000 1.209 249 V CB 0.182 31.988 31.823 -0.028 0.000 0.877 249 V HN 0.827 nan 8.190 nan 0.000 0.489 250 Q N 3.660 123.461 119.800 0.002 0.000 2.288 250 Q HA 0.358 4.696 4.340 -0.004 0.000 0.254 250 Q C -0.509 175.513 176.000 0.036 0.000 0.932 250 Q CA -0.886 54.931 55.803 0.025 0.000 0.902 250 Q CB 1.280 30.041 28.738 0.037 0.000 1.203 250 Q HN 0.686 nan 8.270 nan 0.000 0.415 251 L N 4.769 126.022 121.223 0.050 0.000 2.367 251 L HA 0.096 4.433 4.340 -0.004 0.000 0.275 251 L C -0.132 176.852 176.870 0.189 0.000 1.129 251 L CA 0.650 55.522 54.840 0.054 0.000 0.839 251 L CB 0.610 42.627 42.059 -0.070 0.000 1.133 251 L HN 0.910 nan 8.230 nan 0.000 0.453 252 L N 4.132 125.433 121.223 0.129 0.000 2.362 252 L HA 0.493 4.830 4.340 -0.004 0.000 0.204 252 L C 1.023 178.003 176.870 0.183 0.000 1.060 252 L CA 0.470 55.385 54.840 0.126 0.000 0.827 252 L CB -0.209 41.850 42.059 0.001 0.000 1.027 252 L HN 0.817 nan 8.230 nan 0.000 0.474 253 G N -1.103 107.778 108.800 0.135 0.000 2.548 253 G HA2 0.539 4.497 3.960 -0.004 0.000 0.301 253 G HA3 0.539 4.497 3.960 -0.004 0.000 0.301 253 G C -1.996 172.966 174.900 0.104 0.000 1.349 253 G CA -0.325 44.858 45.100 0.138 0.000 0.792 253 G HN -0.296 nan 8.290 nan 0.000 0.481 254 V N 0.856 120.840 119.914 0.115 0.000 2.775 254 V HA 0.388 4.506 4.120 -0.004 0.000 0.295 254 V C -0.837 175.332 176.094 0.125 0.000 1.226 254 V CA -0.632 61.736 62.300 0.114 0.000 0.934 254 V CB 1.645 33.531 31.823 0.104 0.000 1.056 254 V HN 0.717 nan 8.190 nan 0.000 0.436 255 I N 4.809 125.469 120.570 0.149 0.000 2.525 255 I HA 0.721 4.888 4.170 -0.004 0.000 0.301 255 I C -0.378 175.795 176.117 0.094 0.000 0.992 255 I CA -0.897 60.499 61.300 0.160 0.000 1.162 255 I CB 1.819 39.985 38.000 0.277 0.000 1.332 255 I HN 0.383 nan 8.210 nan 0.000 0.458 256 V N 5.084 125.034 119.914 0.059 0.000 2.925 256 V HA 0.311 4.428 4.120 -0.004 0.000 0.311 256 V C 0.539 176.631 176.094 -0.004 0.000 1.104 256 V CA -0.117 62.197 62.300 0.023 0.000 0.954 256 V CB 1.705 33.551 31.823 0.038 0.000 1.022 256 V HN 1.026 nan 8.190 nan 0.000 0.427 257 E N 2.813 122.999 120.200 -0.023 0.000 3.253 257 E HA -0.272 4.076 4.350 -0.004 0.000 0.284 257 E C -0.089 176.486 176.600 -0.040 0.000 0.958 257 E CA 1.935 58.320 56.400 -0.025 0.000 0.917 257 E CB -1.193 28.505 29.700 -0.003 0.000 1.466 257 E HN 0.882 nan 8.360 nan 0.000 0.455 262 L N 0.529 121.669 121.223 -0.139 0.000 2.330 262 L HA 0.562 4.899 4.340 -0.004 0.000 0.271 262 L C -0.676 176.066 176.870 -0.212 0.000 1.013 262 L CA -1.370 53.401 54.840 -0.116 0.000 0.816 262 L CB 2.126 44.218 42.059 0.055 0.000 1.287 262 L HN 0.323 nan 8.230 nan 0.000 0.435 263 Y N 2.779 123.096 120.300 0.028 0.000 2.958 263 Y HA 0.377 4.924 4.550 -0.004 0.000 0.336 263 Y C 0.249 176.139 175.900 -0.017 0.000 1.160 263 Y CA -0.937 57.164 58.100 0.001 0.000 1.292 263 Y CB 0.138 38.609 38.460 0.017 0.000 1.306 263 Y HN 0.317 nan 8.280 nan 0.000 0.547 264 I N 2.722 123.341 120.570 0.081 0.000 2.581 264 I HA 0.042 4.209 4.170 -0.004 0.000 0.285 264 I C -0.174 175.934 176.117 -0.016 0.000 1.129 264 I CA -0.021 61.279 61.300 -0.000 0.000 1.397 264 I CB 0.282 38.192 38.000 -0.150 0.000 1.399 264 I HN 0.037 nan 8.210 nan 0.000 0.537 265 V N 6.352 126.262 119.914 -0.006 0.000 2.364 265 V HA 0.324 4.441 4.120 -0.004 0.000 0.272 265 V C 0.498 176.578 176.094 -0.024 0.000 1.036 265 V CA -0.341 61.940 62.300 -0.032 0.000 0.880 265 V CB 1.138 32.910 31.823 -0.085 0.000 0.991 265 V HN 0.874 nan 8.190 nan 0.000 0.460 266 T N 1.052 115.596 114.554 -0.018 0.000 2.926 266 T HA 0.541 4.888 4.350 -0.004 0.000 0.289 266 T C -0.183 174.536 174.700 0.033 0.000 1.054 266 T CA -0.748 61.353 62.100 0.001 0.000 1.015 266 T CB 1.909 70.764 68.868 -0.022 0.000 1.167 266 T HN 0.718 nan 8.240 nan 0.000 0.526 267 E N 0.388 120.611 120.200 0.039 0.000 2.436 267 E HA -0.025 4.323 4.350 -0.004 0.000 0.262 267 E C -1.365 175.293 176.600 0.096 0.000 1.063 267 E CA -0.425 56.013 56.400 0.064 0.000 0.944 267 E CB 0.275 29.998 29.700 0.038 0.000 0.950 267 E HN 0.671 nan 8.360 nan 0.000 0.444 268 Y N 4.805 125.099 120.300 -0.009 0.000 2.367 268 Y HA 0.196 4.744 4.550 -0.004 0.000 0.342 268 Y C -0.446 175.449 175.900 -0.008 0.000 0.979 268 Y CA -0.949 57.146 58.100 -0.009 0.000 1.161 268 Y CB 0.809 39.268 38.460 -0.002 0.000 1.155 268 Y HN 0.417 nan 8.280 nan 0.000 0.503 269 M N 7.250 126.534 119.600 -0.526 0.000 2.435 269 M HA 0.269 4.747 4.480 -0.004 0.000 0.344 269 M C 1.171 177.028 176.300 -0.737 0.000 1.329 269 M CA -0.131 54.895 55.300 -0.457 0.000 1.320 269 M CB 0.090 32.528 32.600 -0.270 0.000 1.309 269 M HN 0.925 nan 8.290 nan 0.000 0.451 270 A N 3.438 125.877 122.820 -0.635 0.000 1.986 270 A HA -0.155 4.163 4.320 -0.004 0.000 0.220 270 A C 1.861 179.329 177.584 -0.194 0.000 1.171 270 A CA 1.642 53.431 52.037 -0.413 0.000 0.640 270 A CB -0.181 18.778 19.000 -0.068 0.000 0.811 270 A HN 0.734 nan 8.150 nan 0.000 0.451 271 K N -1.079 119.230 120.400 -0.152 0.000 2.387 271 K HA 0.351 4.668 4.320 -0.004 0.000 0.198 271 K C 1.021 177.594 176.600 -0.045 0.000 1.022 271 K CA 0.308 56.575 56.287 -0.034 0.000 1.128 271 K CB 0.032 32.548 32.500 0.028 0.000 0.853 271 K HN 0.629 nan 8.250 nan 0.000 0.523 272 G N 1.478 110.202 108.800 -0.127 0.000 2.562 272 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.250 272 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.250 272 G C -0.220 174.621 174.900 -0.098 0.000 1.269 272 G CA -0.180 44.865 45.100 -0.091 0.000 0.919 272 G HN 0.343 nan 8.290 nan 0.000 0.574 273 S N -0.318 115.349 115.700 -0.054 0.000 2.549 273 S HA 0.403 4.870 4.470 -0.004 0.000 0.279 273 S C 1.576 176.137 174.600 -0.065 0.000 1.321 273 S CA 0.441 58.605 58.200 -0.061 0.000 1.054 273 S CB 1.450 64.631 63.200 -0.030 0.000 0.899 273 S HN 1.929 nan 8.310 nan 0.000 0.497 274 L N 5.534 126.676 121.223 -0.135 0.000 2.042 274 L HA -0.023 4.314 4.340 -0.004 0.000 0.210 274 L C 2.450 179.294 176.870 -0.043 0.000 1.076 274 L CA 1.921 56.648 54.840 -0.189 0.000 0.749 274 L CB -0.928 40.953 42.059 -0.298 0.000 0.893 274 L HN 0.753 nan 8.230 nan 0.000 0.432 275 V N 0.120 120.031 119.914 -0.004 0.000 2.250 275 V HA -0.391 3.726 4.120 -0.004 0.000 0.250 275 V C 2.264 178.398 176.094 0.066 0.000 1.060 275 V CA 2.561 64.892 62.300 0.052 0.000 1.030 275 V CB -0.534 31.334 31.823 0.076 0.000 0.643 275 V HN 0.606 nan 8.190 nan 0.000 0.445 276 D N -1.541 118.894 120.400 0.057 0.000 2.104 276 D HA -0.221 4.417 4.640 -0.004 0.000 0.194 276 D C 1.876 178.223 176.300 0.079 0.000 0.994 276 D CA 2.106 56.143 54.000 0.062 0.000 0.830 276 D CB -0.480 40.349 40.800 0.049 0.000 0.959 276 D HN 0.694 nan 8.370 nan 0.000 0.452 277 Y N 1.418 121.689 120.300 -0.049 0.000 2.097 277 Y HA -0.203 4.344 4.550 -0.004 0.000 0.282 277 Y C 2.313 178.201 175.900 -0.020 0.000 1.152 277 Y CA 1.433 59.502 58.100 -0.052 0.000 1.136 277 Y CB -0.447 37.941 38.460 -0.120 0.000 0.975 277 Y HN -0.089 nan 8.280 nan 0.000 0.498 278 L N -0.251 121.062 121.223 0.150 0.000 2.043 278 L HA -0.283 4.054 4.340 -0.004 0.000 0.212 278 L C 2.531 179.457 176.870 0.094 0.000 1.075 278 L CA 1.838 56.755 54.840 0.128 0.000 0.752 278 L CB -0.517 41.601 42.059 0.100 0.000 0.891 278 L HN 0.166 nan 8.230 nan 0.000 0.432 279 R N -1.044 119.495 120.500 0.065 0.000 2.090 279 R HA -0.070 4.268 4.340 -0.004 0.000 0.228 279 R C 2.548 178.841 176.300 -0.011 0.000 1.110 279 R CA 1.213 57.339 56.100 0.044 0.000 0.973 279 R CB -0.252 30.079 30.300 0.052 0.000 0.869 279 R HN 0.196 nan 8.270 nan 0.000 0.440 280 S N 0.154 115.826 115.700 -0.047 0.000 2.335 280 S HA -0.057 4.410 4.470 -0.004 0.000 0.217 280 S C 1.854 176.373 174.600 -0.136 0.000 1.032 280 S CA 1.102 59.251 58.200 -0.085 0.000 0.985 280 S CB -0.014 63.117 63.200 -0.116 0.000 0.896 280 S HN 0.125 nan 8.310 nan 0.000 0.445 281 R N 0.825 121.189 120.500 -0.228 0.000 2.066 281 R HA 0.189 4.526 4.340 -0.004 0.000 0.232 281 R C 1.407 177.611 176.300 -0.160 0.000 1.131 281 R CA 0.856 56.803 56.100 -0.254 0.000 0.955 281 R CB -1.030 28.994 30.300 -0.461 0.000 0.851 281 R HN 0.485 nan 8.270 nan 0.000 0.432 282 G N 0.001 108.737 108.800 -0.108 0.000 2.791 282 G HA2 -0.407 3.550 3.960 -0.004 0.000 0.256 282 G HA3 -0.407 3.550 3.960 -0.004 0.000 0.256 282 G C 0.391 175.037 174.900 -0.422 0.000 1.380 282 G CA 0.568 45.550 45.100 -0.198 0.000 0.904 282 G HN 0.470 nan 8.290 nan 0.000 0.563 283 R N -0.754 119.156 120.500 -0.983 0.000 2.133 283 R HA -0.108 4.229 4.340 -0.004 0.000 0.247 283 R C 2.652 178.725 176.300 -0.379 0.000 1.151 283 R CA 2.902 58.394 56.100 -1.014 0.000 0.971 283 R CB -1.094 28.561 30.300 -1.075 0.000 0.866 283 R HN 0.566 nan 8.270 nan 0.000 0.447 284 S N 0.334 115.872 115.700 -0.271 0.000 2.374 284 S HA -0.145 4.323 4.470 -0.004 0.000 0.227 284 S C 1.983 176.522 174.600 -0.103 0.000 1.037 284 S CA 1.553 59.661 58.200 -0.153 0.000 1.024 284 S CB -0.337 62.784 63.200 -0.133 0.000 0.861 284 S HN 0.215 nan 8.310 nan 0.000 0.456 285 V N 0.767 120.622 119.914 -0.097 0.000 2.672 285 V HA 0.215 4.333 4.120 -0.004 0.000 0.242 285 V C 0.600 176.699 176.094 0.008 0.000 1.059 285 V CA 0.589 62.860 62.300 -0.048 0.000 1.081 285 V CB -0.342 31.437 31.823 -0.074 0.000 0.752 285 V HN 0.343 nan 8.190 nan 0.000 0.472 286 L N 1.579 122.833 121.223 0.052 0.000 2.282 286 L HA 0.526 4.863 4.340 -0.004 0.000 0.287 286 L C 0.941 177.916 176.870 0.176 0.000 1.075 286 L CA -0.162 54.778 54.840 0.166 0.000 0.839 286 L CB 0.283 42.534 42.059 0.320 0.000 1.219 286 L HN 0.241 nan 8.230 nan 0.000 0.434 287 G N 1.602 110.461 108.800 0.098 0.000 2.553 287 G HA2 0.297 4.254 3.960 -0.004 0.000 0.278 287 G HA3 0.297 4.254 3.960 -0.004 0.000 0.278 287 G C 0.999 175.941 174.900 0.070 0.000 1.349 287 G CA 0.075 45.223 45.100 0.080 0.000 1.037 287 G HN 0.687 nan 8.290 nan 0.000 0.508 288 G N -1.027 107.810 108.800 0.061 0.000 2.448 288 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.218 288 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.218 288 G C 1.181 176.098 174.900 0.027 0.000 1.135 288 G CA 1.240 46.377 45.100 0.062 0.000 0.784 288 G HN 0.568 nan 8.290 nan 0.000 0.543 289 D N -0.649 119.751 120.400 0.000 0.000 2.183 289 D HA -0.031 4.606 4.640 -0.004 0.000 0.203 289 D C 2.285 178.528 176.300 -0.096 0.000 0.969 289 D CA 0.524 54.505 54.000 -0.030 0.000 0.842 289 D CB -0.087 40.695 40.800 -0.030 0.000 0.957 289 D HN 0.260 nan 8.370 nan 0.000 0.484 290 C N 0.182 119.409 119.300 -0.121 0.000 2.446 290 C HA -0.018 4.440 4.460 -0.004 0.000 0.277 290 C C 2.557 177.363 174.990 -0.306 0.000 1.275 290 C CA 0.313 59.169 59.018 -0.271 0.000 1.727 290 C CB -0.898 26.763 27.740 -0.132 0.000 2.010 290 C HN 0.379 nan 8.230 nan 0.000 0.486 291 L N -0.038 121.098 121.223 -0.145 0.000 2.046 291 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 291 L C 2.492 179.296 176.870 -0.109 0.000 1.077 291 L CA 1.085 55.789 54.840 -0.228 0.000 0.747 291 L CB -0.826 40.836 42.059 -0.661 0.000 0.896 291 L HN 0.297 nan 8.230 nan 0.000 0.432 292 L N 0.002 121.229 121.223 0.008 0.000 2.093 292 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 292 L C 2.508 179.405 176.870 0.045 0.000 1.085 292 L CA 1.722 56.629 54.840 0.111 0.000 0.755 292 L CB -0.493 41.640 42.059 0.123 0.000 0.904 292 L HN 0.066 nan 8.230 nan 0.000 0.435 293 K N -1.403 118.953 120.400 -0.073 0.000 2.032 293 K HA -0.187 4.131 4.320 -0.004 0.000 0.209 293 K C 1.982 178.539 176.600 -0.073 0.000 1.048 293 K CA 1.798 58.010 56.287 -0.124 0.000 0.927 293 K CB -0.291 32.033 32.500 -0.294 0.000 0.712 293 K HN 0.176 nan 8.250 nan 0.000 0.441 294 F N 1.047 120.998 119.950 0.001 0.000 2.171 294 F HA -0.191 4.333 4.527 -0.004 0.000 0.300 294 F C 2.528 178.358 175.800 0.051 0.000 1.090 294 F CA 1.066 59.062 58.000 -0.005 0.000 1.293 294 F CB -0.796 38.174 39.000 -0.049 0.000 1.013 294 F HN -0.052 nan 8.300 nan 0.000 0.486 295 S N 0.341 116.186 115.700 0.243 0.000 2.368 295 S HA -0.143 4.325 4.470 -0.004 0.000 0.225 295 S C 2.201 176.986 174.600 0.308 0.000 1.030 295 S CA 1.071 59.427 58.200 0.261 0.000 0.999 295 S CB -0.637 62.714 63.200 0.251 0.000 0.844 295 S HN 0.279 nan 8.310 nan 0.000 0.459 296 L N 1.453 122.801 121.223 0.209 0.000 2.056 296 L HA -0.125 4.212 4.340 -0.004 0.000 0.207 296 L C 2.210 179.174 176.870 0.157 0.000 1.078 296 L CA 1.039 55.984 54.840 0.175 0.000 0.749 296 L CB -0.609 41.519 42.059 0.115 0.000 0.901 296 L HN 0.172 nan 8.230 nan 0.000 0.433 297 D N -0.228 120.261 120.400 0.149 0.000 2.106 297 D HA -0.178 4.459 4.640 -0.004 0.000 0.191 297 D C 2.285 178.665 176.300 0.133 0.000 0.997 297 D CA 1.438 55.521 54.000 0.138 0.000 0.834 297 D CB -0.274 40.621 40.800 0.158 0.000 0.956 297 D HN 0.116 nan 8.370 nan 0.000 0.448 298 V N 0.543 120.564 119.914 0.180 0.000 2.358 298 V HA -0.227 3.891 4.120 -0.004 0.000 0.246 298 V C 2.732 178.860 176.094 0.058 0.000 1.047 298 V CA 1.313 63.707 62.300 0.157 0.000 1.035 298 V CB -0.551 31.460 31.823 0.313 0.000 0.658 298 V HN 0.345 nan 8.190 nan 0.000 0.452 299 C N 0.249 119.631 119.300 0.136 0.000 2.429 299 C HA -0.167 4.290 4.460 -0.004 0.000 0.277 299 C C 2.712 177.626 174.990 -0.127 0.000 1.262 299 C CA 1.545 60.493 59.018 -0.118 0.000 1.733 299 C CB -0.889 26.892 27.740 0.069 0.000 2.010 299 C HN 0.651 nan 8.230 nan 0.000 0.483 300 E N 0.269 120.460 120.200 -0.014 0.000 2.051 300 E HA -0.148 4.200 4.350 -0.004 0.000 0.192 300 E C 2.429 178.890 176.600 -0.231 0.000 0.991 300 E CA 1.361 57.748 56.400 -0.022 0.000 0.799 300 E CB -0.262 29.526 29.700 0.147 0.000 0.748 300 E HN 0.745 nan 8.360 nan 0.000 0.449 301 A N 1.115 123.803 122.820 -0.219 0.000 1.908 301 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 301 A C 2.116 179.524 177.584 -0.295 0.000 1.181 301 A CA 1.454 53.307 52.037 -0.306 0.000 0.627 301 A CB -0.351 18.569 19.000 -0.132 0.000 0.818 301 A HN 0.133 nan 8.150 nan 0.000 0.445 302 M N -0.561 118.767 119.600 -0.453 0.000 2.080 302 M HA -0.155 4.322 4.480 -0.004 0.000 0.260 302 M C 1.970 177.899 176.300 -0.619 0.000 1.068 302 M CA 1.739 56.513 55.300 -0.876 0.000 1.109 302 M CB -1.642 29.802 32.600 -1.927 0.000 1.342 302 M HN 0.663 nan 8.290 nan 0.000 0.405 303 E N -0.673 119.329 120.200 -0.329 0.000 2.114 303 E HA -0.277 4.070 4.350 -0.004 0.000 0.199 303 E C 2.072 178.656 176.600 -0.027 0.000 1.008 303 E CA 1.705 58.080 56.400 -0.041 0.000 0.810 303 E CB -0.215 29.500 29.700 0.025 0.000 0.739 303 E HN 0.546 nan 8.360 nan 0.000 0.456 304 Y N 0.773 120.941 120.300 -0.220 0.000 2.109 304 Y HA -0.152 4.396 4.550 -0.004 0.000 0.285 304 Y C 2.080 177.934 175.900 -0.076 0.000 1.131 304 Y CA 1.660 59.655 58.100 -0.175 0.000 1.121 304 Y CB -0.310 37.913 38.460 -0.395 0.000 0.987 304 Y HN -0.018 nan 8.280 nan 0.000 0.495 305 L N 0.452 121.644 121.223 -0.051 0.000 2.079 305 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 305 L C 2.546 179.411 176.870 -0.008 0.000 1.081 305 L CA 1.905 56.734 54.840 -0.018 0.000 0.752 305 L CB -0.698 41.392 42.059 0.052 0.000 0.896 305 L HN 0.381 nan 8.230 nan 0.000 0.433 306 E N 0.635 120.828 120.200 -0.013 0.000 2.038 306 E HA -0.214 4.133 4.350 -0.004 0.000 0.195 306 E C 2.220 178.818 176.600 -0.004 0.000 1.000 306 E CA 1.342 57.781 56.400 0.067 0.000 0.803 306 E CB -0.272 29.542 29.700 0.190 0.000 0.750 306 E HN 0.430 nan 8.360 nan 0.000 0.448 307 G N 0.574 109.337 108.800 -0.061 0.000 2.462 307 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.220 307 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.220 307 G C 1.323 176.139 174.900 -0.140 0.000 1.121 307 G CA 0.804 45.845 45.100 -0.098 0.000 0.758 307 G HN 0.273 nan 8.290 nan 0.000 0.559 308 N N 0.916 119.510 118.700 -0.176 0.000 2.268 308 N HA 0.006 4.744 4.740 -0.004 0.000 0.204 308 N C 0.034 175.476 175.510 -0.113 0.000 1.124 308 N CA 0.004 52.986 53.050 -0.113 0.000 0.838 308 N CB 0.237 38.683 38.487 -0.067 0.000 0.994 308 N HN 0.137 nan 8.380 nan 0.000 0.489 309 N N 0.204 118.840 118.700 -0.106 0.000 2.776 309 N HA -0.188 4.550 4.740 -0.004 0.000 0.250 309 N C -1.095 174.253 175.510 -0.270 0.000 1.112 309 N CA 0.824 53.775 53.050 -0.165 0.000 0.733 309 N CB -1.717 36.640 38.487 -0.216 0.000 1.097 309 N HN 0.209 nan 8.380 nan 0.000 0.558 310 F N 0.397 120.325 119.950 -0.037 0.000 2.415 310 F HA 0.421 4.945 4.527 -0.004 0.000 0.348 310 F C 0.782 176.587 175.800 0.010 0.000 1.119 310 F CA -0.690 57.294 58.000 -0.026 0.000 1.069 310 F CB 1.326 40.299 39.000 -0.044 0.000 1.124 310 F HN -0.280 nan 8.300 nan 0.000 0.472 311 V N 4.452 124.492 119.914 0.210 0.000 2.465 311 V HA 0.082 4.200 4.120 -0.004 0.000 0.279 311 V C 1.087 177.265 176.094 0.141 0.000 1.045 311 V CA -0.429 61.979 62.300 0.180 0.000 0.938 311 V CB 1.189 33.103 31.823 0.153 0.000 0.986 311 V HN 0.813 nan 8.190 nan 0.000 0.467 312 H N 4.214 123.327 119.070 0.072 0.000 2.372 312 H HA 0.037 4.590 4.556 -0.004 0.000 0.301 312 H C 1.627 176.923 175.328 -0.054 0.000 1.065 312 H CA 1.609 57.664 56.048 0.011 0.000 1.364 312 H CB 0.414 30.190 29.762 0.023 0.000 1.406 312 H HN 0.721 nan 8.280 nan 0.000 0.521 313 R N -0.774 119.777 120.500 0.085 0.000 3.884 313 R HA -0.182 4.155 4.340 -0.004 0.000 0.464 313 R C -0.411 175.832 176.300 -0.094 0.000 0.963 313 R CA 1.340 57.287 56.100 -0.255 0.000 1.408 313 R CB -1.211 28.719 30.300 -0.617 0.000 2.054 313 R HN 0.347 nan 8.270 nan 0.000 0.522 314 D N -0.611 119.941 120.400 0.254 0.000 3.120 314 D HA 0.114 4.751 4.640 -0.004 0.000 0.331 314 D C -1.197 175.231 176.300 0.213 0.000 1.595 314 D CA -0.398 53.719 54.000 0.194 0.000 0.771 314 D CB 0.304 41.151 40.800 0.077 0.000 1.274 314 D HN 0.034 nan 8.370 nan 0.000 0.503 315 L N 1.837 123.160 121.223 0.166 0.000 2.500 315 L HA 0.590 4.928 4.340 -0.004 0.000 0.272 315 L C -0.430 176.510 176.870 0.117 0.000 1.149 315 L CA 0.411 55.228 54.840 -0.038 0.000 0.897 315 L CB 0.199 42.253 42.059 -0.009 0.000 1.178 315 L HN 0.216 nan 8.230 nan 0.000 0.473 316 A N 3.999 126.831 122.820 0.020 0.000 2.594 316 A HA 0.653 4.970 4.320 -0.004 0.000 0.296 316 A C 0.591 178.194 177.584 0.032 0.000 1.056 316 A CA -0.177 51.875 52.037 0.025 0.000 0.693 316 A CB 0.503 19.152 19.000 -0.586 0.000 1.278 316 A HN 1.018 nan 8.150 nan 0.000 0.408 317 A N 1.516 124.424 122.820 0.146 0.000 1.971 317 A HA -0.247 4.070 4.320 -0.004 0.000 0.222 317 A C 2.036 179.620 177.584 0.001 0.000 1.182 317 A CA 2.411 54.492 52.037 0.073 0.000 0.649 317 A CB -0.702 18.369 19.000 0.117 0.000 0.818 317 A HN 1.269 nan 8.150 nan 0.000 0.458 318 R N -0.675 119.802 120.500 -0.038 0.000 2.127 318 R HA -0.113 4.224 4.340 -0.004 0.000 0.238 318 R C 0.420 176.682 176.300 -0.064 0.000 1.134 318 R CA 1.735 57.794 56.100 -0.067 0.000 0.975 318 R CB -0.561 29.665 30.300 -0.124 0.000 0.865 318 R HN 0.420 nan 8.270 nan 0.000 0.447 319 N N 0.813 119.474 118.700 -0.065 0.000 2.276 319 N HA 0.126 4.863 4.740 -0.004 0.000 0.212 319 N C -0.944 174.554 175.510 -0.021 0.000 1.127 319 N CA 0.073 53.107 53.050 -0.027 0.000 0.834 319 N CB 1.169 39.669 38.487 0.022 0.000 1.014 319 N HN -0.003 nan 8.380 nan 0.000 0.491 320 V N 1.540 121.427 119.914 -0.046 0.000 2.513 320 V HA 0.458 4.575 4.120 -0.004 0.000 0.299 320 V C 0.110 176.147 176.094 -0.095 0.000 1.035 320 V CA -0.730 61.534 62.300 -0.060 0.000 0.889 320 V CB 2.208 33.990 31.823 -0.067 0.000 0.988 320 V HN -0.009 nan 8.190 nan 0.000 0.440 321 L N 4.301 125.464 121.223 -0.099 0.000 2.330 321 L HA 0.720 5.058 4.340 -0.004 0.000 0.271 321 L C -0.727 176.035 176.870 -0.180 0.000 1.013 321 L CA -0.961 53.798 54.840 -0.136 0.000 0.816 321 L CB 2.178 44.170 42.059 -0.113 0.000 1.287 321 L HN 0.320 nan 8.230 nan 0.000 0.435 322 V N 0.525 120.295 119.914 -0.241 0.000 2.417 322 V HA 0.363 4.481 4.120 -0.004 0.000 0.291 322 V C 0.307 176.283 176.094 -0.198 0.000 1.024 322 V CA -0.617 61.518 62.300 -0.275 0.000 0.861 322 V CB 1.504 32.997 31.823 -0.549 0.000 0.985 322 V HN 0.946 nan 8.190 nan 0.000 0.436 323 S N 2.836 118.460 115.700 -0.127 0.000 2.641 323 S HA 0.210 4.677 4.470 -0.004 0.000 0.261 323 S C 1.022 175.581 174.600 -0.069 0.000 1.257 323 S CA 0.193 58.333 58.200 -0.100 0.000 0.983 323 S CB 0.982 64.150 63.200 -0.054 0.000 0.990 323 S HN 0.781 nan 8.310 nan 0.000 0.572 324 E N 0.074 120.250 120.200 -0.040 0.000 2.274 324 E HA -0.088 4.260 4.350 -0.004 0.000 0.194 324 E C 0.677 177.289 176.600 0.020 0.000 0.996 324 E CA 1.257 57.659 56.400 0.003 0.000 0.840 324 E CB -0.365 29.349 29.700 0.023 0.000 0.772 324 E HN 0.645 nan 8.360 nan 0.000 0.491 325 D N 0.293 120.698 120.400 0.009 0.000 2.328 325 D HA 0.022 4.660 4.640 -0.004 0.000 0.226 325 D C -0.168 176.144 176.300 0.020 0.000 1.066 325 D CA 0.122 54.131 54.000 0.014 0.000 0.861 325 D CB 0.090 40.892 40.800 0.004 0.000 0.912 325 D HN 0.120 nan 8.370 nan 0.000 0.521 326 N N -0.184 118.534 118.700 0.029 0.000 2.815 326 N HA -0.144 4.593 4.740 -0.004 0.000 0.249 326 N C -0.924 174.643 175.510 0.094 0.000 1.114 326 N CA 0.258 53.348 53.050 0.067 0.000 0.717 326 N CB -1.419 37.114 38.487 0.076 0.000 1.074 326 N HN 0.049 nan 8.380 nan 0.000 0.555 327 V N 0.390 120.339 119.914 0.058 0.000 2.370 327 V HA 0.722 4.840 4.120 -0.004 0.000 0.283 327 V C 0.798 176.943 176.094 0.086 0.000 1.023 327 V CA -0.830 61.513 62.300 0.072 0.000 0.857 327 V CB 1.640 33.475 31.823 0.020 0.000 0.985 327 V HN 0.347 nan 8.190 nan 0.000 0.443 328 A N 6.270 129.194 122.820 0.173 0.000 2.401 328 A HA 0.689 5.006 4.320 -0.004 0.000 0.259 328 A C 0.078 177.688 177.584 0.043 0.000 1.103 328 A CA -0.282 51.797 52.037 0.070 0.000 0.789 328 A CB 0.326 19.408 19.000 0.138 0.000 1.035 328 A HN 0.843 nan 8.150 nan 0.000 0.491 329 K N 0.999 121.396 120.400 -0.005 0.000 2.512 329 K HA 0.633 4.950 4.320 -0.004 0.000 0.263 329 K C -0.799 175.796 176.600 -0.008 0.000 0.966 329 K CA -0.788 55.500 56.287 0.003 0.000 0.851 329 K CB 2.124 34.621 32.500 -0.005 0.000 1.395 329 K HN 0.668 nan 8.250 nan 0.000 0.440 330 V N -2.369 117.549 119.914 0.007 0.000 3.166 330 V HA 0.651 4.769 4.120 -0.004 0.000 0.317 330 V C -0.243 175.879 176.094 0.047 0.000 1.136 330 V CA -0.737 61.581 62.300 0.030 0.000 1.035 330 V CB 1.772 33.615 31.823 0.034 0.000 1.110 330 V HN 0.766 nan 8.190 nan 0.000 0.450 331 S N -0.071 115.684 115.700 0.091 0.000 2.617 331 S HA 0.473 4.940 4.470 -0.004 0.000 0.283 331 S C 0.267 174.846 174.600 -0.036 0.000 1.189 331 S CA 0.170 58.380 58.200 0.017 0.000 1.036 331 S CB 1.341 64.535 63.200 -0.009 0.000 1.014 331 S HN 1.114 nan 8.310 nan 0.000 0.522 332 D N 1.889 122.235 120.400 -0.090 0.000 2.407 332 D HA 0.074 4.711 4.640 -0.004 0.000 0.208 332 D C 0.291 176.444 176.300 -0.245 0.000 1.083 332 D CA -0.306 53.589 54.000 -0.174 0.000 0.844 332 D CB -0.301 40.408 40.800 -0.152 0.000 0.967 332 D HN 0.391 nan 8.370 nan 0.000 0.506 333 F N 1.677 121.392 119.950 -0.391 0.000 2.506 333 F HA 0.491 5.015 4.527 -0.004 0.000 0.351 333 F C 0.390 175.866 175.800 -0.540 0.000 1.136 333 F CA 0.438 58.065 58.000 -0.622 0.000 1.298 333 F CB 0.933 39.468 39.000 -0.775 0.000 1.145 333 F HN 0.021 nan 8.300 nan 0.000 0.593 334 G N 6.154 114.020 108.800 -1.558 0.000 2.761 334 G HA2 0.573 4.531 3.960 -0.004 0.000 0.296 334 G HA3 0.573 4.531 3.960 -0.004 0.000 0.296 334 G C -2.459 171.931 174.900 -0.850 0.000 1.416 334 G CA -0.544 43.931 45.100 -1.043 0.000 1.105 334 G HN 0.909 nan 8.290 nan 0.000 0.565 349 P HA 0.130 nan 4.420 nan 0.000 0.271 349 P C 1.063 178.564 177.300 0.335 0.000 1.380 349 P CA -0.253 63.006 63.100 0.266 0.000 0.992 349 P CB 1.148 33.002 31.700 0.257 0.000 1.230 350 V N 3.818 123.862 119.914 0.217 0.000 2.313 350 V HA -0.302 3.816 4.120 -0.004 0.000 0.253 350 V C 2.184 178.342 176.094 0.106 0.000 1.070 350 V CA 1.952 64.320 62.300 0.114 0.000 1.057 350 V CB -0.769 31.071 31.823 0.028 0.000 0.653 350 V HN 0.545 nan 8.190 nan 0.000 0.450 351 K N -1.963 118.536 120.400 0.166 0.000 2.486 351 K HA -0.095 4.222 4.320 -0.004 0.000 0.194 351 K C 1.627 178.234 176.600 0.012 0.000 1.033 351 K CA 0.839 57.133 56.287 0.012 0.000 1.004 351 K CB -0.022 32.345 32.500 -0.222 0.000 0.798 351 K HN 0.588 nan 8.250 nan 0.000 0.495 352 W N 0.848 122.302 121.300 0.257 0.000 2.865 352 W HA 0.120 4.777 4.660 -0.005 0.000 0.300 352 W C 0.008 176.748 176.519 0.368 0.000 1.096 352 W CA -0.050 57.491 57.345 0.328 0.000 1.524 352 W CB 0.689 30.301 29.460 0.254 0.000 0.991 352 W HN -0.236 nan 8.180 nan 0.000 0.571 353 T N 1.748 116.540 114.554 0.397 0.000 2.806 353 T HA 0.513 4.861 4.350 -0.004 0.000 0.290 353 T C 0.353 174.940 174.700 -0.187 0.000 0.966 353 T CA -0.299 61.942 62.100 0.235 0.000 1.060 353 T CB 1.958 70.960 68.868 0.223 0.000 0.927 353 T HN 0.002 nan 8.240 nan 0.000 0.485 354 A N 5.693 128.319 122.820 -0.322 0.000 2.561 354 A HA 0.272 4.589 4.320 -0.004 0.000 0.234 354 A C -0.615 176.598 177.584 -0.619 0.000 1.055 354 A CA -0.997 50.502 52.037 -0.898 0.000 0.756 354 A CB -0.075 18.708 19.000 -0.362 0.000 0.986 354 A HN 0.586 nan 8.150 nan 0.000 0.505 355 P HA -0.218 nan 4.420 nan 0.000 0.218 355 P C 1.106 178.233 177.300 -0.287 0.000 1.148 355 P CA 1.644 64.485 63.100 -0.431 0.000 0.822 355 P CB 0.066 31.518 31.700 -0.412 0.000 0.784 356 E N 0.852 120.896 120.200 -0.260 0.000 2.152 356 E HA -0.104 4.244 4.350 -0.004 0.000 0.192 356 E C 1.868 178.333 176.600 -0.224 0.000 0.983 356 E CA 1.393 57.682 56.400 -0.185 0.000 0.818 356 E CB -1.113 28.513 29.700 -0.124 0.000 0.758 356 E HN 0.174 nan 8.360 nan 0.000 0.467 357 A N 1.406 124.052 122.820 -0.291 0.000 2.014 357 A HA 0.070 4.387 4.320 -0.004 0.000 0.218 357 A C 2.422 179.759 177.584 -0.412 0.000 1.163 357 A CA 0.670 52.427 52.037 -0.467 0.000 0.652 357 A CB -0.491 18.099 19.000 -0.683 0.000 0.808 357 A HN 0.234 nan 8.150 nan 0.000 0.449 358 L N -1.075 119.993 121.223 -0.259 0.000 2.044 358 L HA -0.132 4.206 4.340 -0.004 0.000 0.205 358 L C 2.826 179.608 176.870 -0.146 0.000 1.075 358 L CA 1.324 56.064 54.840 -0.166 0.000 0.747 358 L CB -0.502 41.480 42.059 -0.129 0.000 0.903 358 L HN 0.297 nan 8.230 nan 0.000 0.435 359 R N 0.001 120.412 120.500 -0.148 0.000 2.062 359 R HA -0.127 4.211 4.340 -0.004 0.000 0.231 359 R C 2.258 178.493 176.300 -0.108 0.000 1.136 359 R CA 1.212 57.245 56.100 -0.112 0.000 0.948 359 R CB -0.238 30.001 30.300 -0.103 0.000 0.845 359 R HN 0.176 nan 8.270 nan 0.000 0.430 360 E N 0.486 120.605 120.200 -0.135 0.000 2.208 360 E HA -0.078 4.270 4.350 -0.004 0.000 0.193 360 E C 0.325 176.844 176.600 -0.135 0.000 0.988 360 E CA 0.620 56.946 56.400 -0.123 0.000 0.828 360 E CB 0.191 29.817 29.700 -0.122 0.000 0.763 360 E HN 0.082 nan 8.360 nan 0.000 0.478 361 K N -0.733 119.546 120.400 -0.201 0.000 3.472 361 K HA -0.163 4.154 4.320 -0.004 0.000 0.315 361 K C -0.328 176.141 176.600 -0.218 0.000 1.320 361 K CA 0.808 56.982 56.287 -0.188 0.000 0.962 361 K CB -1.300 31.166 32.500 -0.057 0.000 1.251 361 K HN 0.101 nan 8.250 nan 0.000 0.443 362 K N 0.012 120.240 120.400 -0.287 0.000 2.166 362 K HA 0.636 4.953 4.320 -0.004 0.000 0.245 362 K C 0.085 176.489 176.600 -0.325 0.000 0.967 362 K CA -0.467 55.733 56.287 -0.146 0.000 0.863 362 K CB 0.786 33.253 32.500 -0.055 0.000 1.107 362 K HN -0.123 nan 8.250 nan 0.000 0.436 363 F N -0.449 119.524 119.950 0.038 0.000 2.593 363 F HA 0.407 4.932 4.527 -0.003 0.000 0.320 363 F C 0.619 176.458 175.800 0.064 0.000 1.060 363 F CA -0.423 57.613 58.000 0.060 0.000 0.940 363 F CB 2.183 41.230 39.000 0.078 0.000 1.268 363 F HN 0.609 nan 8.300 nan 0.000 0.475 364 S N -1.264 114.605 115.700 0.281 0.000 2.705 364 S HA 0.380 4.847 4.470 -0.004 0.000 0.280 364 S C 0.072 174.808 174.600 0.228 0.000 1.174 364 S CA -0.431 57.885 58.200 0.193 0.000 0.823 364 S CB 1.310 64.583 63.200 0.121 0.000 1.162 364 S HN 0.485 nan 8.310 nan 0.000 0.487 365 T N 1.830 116.501 114.554 0.195 0.000 2.746 365 T HA -0.052 4.296 4.350 -0.004 0.000 0.267 365 T C 1.556 176.396 174.700 0.233 0.000 1.039 365 T CA 1.356 63.609 62.100 0.256 0.000 1.142 365 T CB -0.391 68.606 68.868 0.214 0.000 0.866 365 T HN 0.488 nan 8.240 nan 0.000 0.444 366 K N 1.803 122.289 120.400 0.143 0.000 2.103 366 K HA -0.070 4.248 4.320 -0.004 0.000 0.207 366 K C 2.699 179.428 176.600 0.216 0.000 1.048 366 K CA 1.592 57.951 56.287 0.120 0.000 0.930 366 K CB -0.858 31.690 32.500 0.081 0.000 0.716 366 K HN 0.573 nan 8.250 nan 0.000 0.444 367 S N 1.277 117.127 115.700 0.249 0.000 2.402 367 S HA -0.119 4.348 4.470 -0.004 0.000 0.229 367 S C 1.498 176.364 174.600 0.443 0.000 1.021 367 S CA 1.068 59.464 58.200 0.327 0.000 0.974 367 S CB -0.189 63.183 63.200 0.286 0.000 0.800 367 S HN 0.148 nan 8.310 nan 0.000 0.484 368 D N 1.633 122.297 120.400 0.440 0.000 2.178 368 D HA -0.028 4.610 4.640 -0.004 0.000 0.201 368 D C 2.046 178.725 176.300 0.632 0.000 0.980 368 D CA 0.772 55.089 54.000 0.529 0.000 0.842 368 D CB -0.466 40.659 40.800 0.542 0.000 0.948 368 D HN 0.314 nan 8.370 nan 0.000 0.472 369 V N 0.775 120.923 119.914 0.389 0.000 2.343 369 V HA -0.204 3.914 4.120 -0.004 0.000 0.247 369 V C 2.169 178.484 176.094 0.369 0.000 1.051 369 V CA 1.283 63.649 62.300 0.111 0.000 1.036 369 V CB -0.409 31.261 31.823 -0.256 0.000 0.654 369 V HN 0.401 nan 8.190 nan 0.000 0.451 370 W N 1.134 122.606 121.300 0.287 0.000 2.355 370 W HA -0.189 4.469 4.660 -0.003 0.000 0.309 370 W C 2.524 179.321 176.519 0.463 0.000 1.206 370 W CA 2.110 59.690 57.345 0.392 0.000 1.284 370 W CB -0.499 29.152 29.460 0.318 0.000 1.145 370 W HN 0.360 nan 8.180 nan 0.000 0.502 371 S N 0.755 116.911 115.700 0.760 0.000 2.382 371 S HA -0.231 4.236 4.470 -0.004 0.000 0.228 371 S C 1.569 176.511 174.600 0.570 0.000 1.027 371 S CA 1.490 60.096 58.200 0.676 0.000 0.991 371 S CB -1.177 62.387 63.200 0.606 0.000 0.823 371 S HN 0.308 nan 8.310 nan 0.000 0.469 372 F N 2.877 123.064 119.950 0.395 0.000 2.126 372 F HA -0.082 4.442 4.527 -0.005 0.000 0.299 372 F C 2.279 178.216 175.800 0.227 0.000 1.096 372 F CA 1.256 59.448 58.000 0.321 0.000 1.255 372 F CB -0.948 38.309 39.000 0.429 0.000 0.997 372 F HN 0.227 nan 8.300 nan 0.000 0.479 373 G N 0.884 109.778 108.800 0.158 0.000 2.422 373 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.218 373 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.218 373 G C 1.639 176.669 174.900 0.216 0.000 1.146 373 G CA 1.037 46.048 45.100 -0.149 0.000 0.769 373 G HN 0.355 nan 8.290 nan 0.000 0.547 374 I N 0.782 121.622 120.570 0.449 0.000 2.226 374 I HA -0.102 4.066 4.170 -0.004 0.000 0.245 374 I C 2.657 178.968 176.117 0.323 0.000 1.100 374 I CA 0.793 62.298 61.300 0.342 0.000 1.374 374 I CB -1.218 36.848 38.000 0.109 0.000 1.057 374 I HN 0.209 nan 8.210 nan 0.000 0.413 375 L N 0.755 122.146 121.223 0.280 0.000 2.079 375 L HA -0.164 4.173 4.340 -0.004 0.000 0.210 375 L C 2.390 179.291 176.870 0.051 0.000 1.081 375 L CA 1.688 56.645 54.840 0.195 0.000 0.752 375 L CB -0.522 41.619 42.059 0.136 0.000 0.896 375 L HN 0.089 nan 8.230 nan 0.000 0.433 376 L N -1.853 119.305 121.223 -0.108 0.000 2.046 376 L HA -0.233 4.105 4.340 -0.004 0.000 0.208 376 L C 2.398 179.343 176.870 0.125 0.000 1.077 376 L CA 1.799 56.590 54.840 -0.081 0.000 0.747 376 L CB -0.665 41.259 42.059 -0.225 0.000 0.896 376 L HN 0.518 nan 8.230 nan 0.000 0.432 377 W N 1.263 122.583 121.300 0.034 0.000 2.342 377 W HA -0.229 4.429 4.660 -0.003 0.000 0.297 377 W C 2.408 178.960 176.519 0.056 0.000 1.213 377 W CA 1.785 59.184 57.345 0.090 0.000 1.251 377 W CB 0.064 29.627 29.460 0.171 0.000 1.136 377 W HN 0.117 nan 8.180 nan 0.000 0.526 378 E N -0.039 120.341 120.200 0.300 0.000 2.077 378 E HA -0.245 4.103 4.350 -0.004 0.000 0.193 378 E C 2.068 178.608 176.600 -0.100 0.000 0.989 378 E CA 1.777 58.268 56.400 0.151 0.000 0.800 378 E CB -0.453 29.419 29.700 0.286 0.000 0.746 378 E HN 0.372 nan 8.360 nan 0.000 0.452 379 I N 0.103 120.616 120.570 -0.096 0.000 2.142 379 I HA -0.290 3.877 4.170 -0.004 0.000 0.240 379 I C 1.943 177.727 176.117 -0.555 0.000 1.078 379 I CA 1.322 62.466 61.300 -0.258 0.000 1.343 379 I CB -0.299 37.577 38.000 -0.207 0.000 1.046 379 I HN 0.112 nan 8.210 nan 0.000 0.405 380 Y N 0.533 120.569 120.300 -0.439 0.000 2.574 380 Y HA -0.135 4.412 4.550 -0.004 0.000 0.294 380 Y C 2.529 177.990 175.900 -0.731 0.000 1.142 380 Y CA 1.122 58.883 58.100 -0.566 0.000 1.314 380 Y CB -0.233 38.005 38.460 -0.370 0.000 0.991 380 Y HN 0.229 nan 8.280 nan 0.000 0.555 381 S N -1.344 113.962 115.700 -0.657 0.000 2.582 381 S HA 0.072 4.539 4.470 -0.004 0.000 0.234 381 S C 0.275 174.764 174.600 -0.186 0.000 0.961 381 S CA -0.477 57.406 58.200 -0.528 0.000 0.953 381 S CB -1.327 61.255 63.200 -1.031 0.000 0.800 381 S HN 0.344 nan 8.310 nan 0.000 0.471 382 F N 1.180 121.029 119.950 -0.169 0.000 3.100 382 F HA -0.143 4.381 4.527 -0.004 0.000 0.283 382 F C 1.313 177.086 175.800 -0.046 0.000 0.900 382 F CA 0.720 58.665 58.000 -0.093 0.000 1.010 382 F CB -2.041 36.913 39.000 -0.077 0.000 1.029 382 F HN 0.655 nan 8.300 nan 0.000 0.637 383 G N 0.158 108.982 108.800 0.040 0.000 2.165 383 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.226 383 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.226 383 G C 0.183 175.179 174.900 0.160 0.000 1.035 383 G CA -0.147 45.016 45.100 0.105 0.000 0.744 383 G HN 0.777 nan 8.290 nan 0.000 0.501 384 R N 0.105 120.694 120.500 0.147 0.000 2.543 384 R HA 0.474 4.811 4.340 -0.004 0.000 0.277 384 R C 0.832 177.373 176.300 0.402 0.000 1.074 384 R CA -0.470 55.779 56.100 0.248 0.000 1.076 384 R CB 0.577 31.015 30.300 0.230 0.000 0.993 384 R HN 0.120 nan 8.270 nan 0.000 0.459 385 V N 7.258 127.358 119.914 0.309 0.000 2.617 385 V HA 0.028 4.146 4.120 -0.004 0.000 0.304 385 V C -1.765 174.430 176.094 0.168 0.000 1.040 385 V CA -0.731 61.729 62.300 0.267 0.000 1.149 385 V CB 0.578 32.522 31.823 0.202 0.000 0.914 385 V HN 0.857 nan 8.190 nan 0.000 0.487 386 P HA 0.037 nan 4.420 nan 0.000 0.269 386 P C -0.571 176.484 177.300 -0.410 0.000 1.211 386 P CA 0.207 62.932 63.100 -0.625 0.000 0.781 386 P CB -0.002 31.226 31.700 -0.788 0.000 0.877 387 Y N -1.114 118.833 120.300 -0.588 0.000 3.057 387 Y HA -0.156 4.393 4.550 -0.003 0.000 0.192 387 Y C -1.053 174.752 175.900 -0.158 0.000 1.448 387 Y CA -0.025 57.878 58.100 -0.328 0.000 1.065 387 Y CB -2.376 35.920 38.460 -0.273 0.000 1.369 387 Y HN 0.482 nan 8.280 nan 0.000 0.460 388 P HA -0.108 nan 4.420 nan 0.000 0.225 388 P C 1.211 178.553 177.300 0.071 0.000 1.156 388 P CA 1.211 64.356 63.100 0.075 0.000 0.787 388 P CB 0.419 32.209 31.700 0.151 0.000 0.802 389 R N 0.162 120.708 120.500 0.076 0.000 2.276 389 R HA 0.272 4.609 4.340 -0.004 0.000 0.196 389 R C 1.507 177.808 176.300 0.001 0.000 0.961 389 R CA 0.045 56.185 56.100 0.066 0.000 1.024 389 R CB -0.480 29.887 30.300 0.111 0.000 0.940 389 R HN 0.413 nan 8.270 nan 0.000 0.480 390 I N -1.962 118.592 120.570 -0.026 0.000 3.206 390 I HA 0.667 4.835 4.170 -0.004 0.000 0.313 390 I C -2.751 173.319 176.117 -0.078 0.000 1.103 390 I CA -2.955 58.279 61.300 -0.111 0.000 0.985 390 I CB 2.268 40.106 38.000 -0.269 0.000 1.240 390 I HN -0.306 nan 8.210 nan 0.000 0.464 391 P HA 0.351 nan 4.420 nan 0.000 0.293 391 P C 0.406 177.647 177.300 -0.098 0.000 1.291 391 P CA -0.673 62.383 63.100 -0.072 0.000 0.867 391 P CB 1.835 33.499 31.700 -0.061 0.000 1.074 392 L N 3.148 124.333 121.223 -0.064 0.000 2.034 392 L HA -0.284 4.053 4.340 -0.004 0.000 0.217 392 L C 1.875 178.687 176.870 -0.096 0.000 1.077 392 L CA 2.169 56.967 54.840 -0.070 0.000 0.769 392 L CB -0.749 41.298 42.059 -0.019 0.000 0.890 392 L HN 0.298 nan 8.230 nan 0.000 0.435 393 K N -0.715 119.639 120.400 -0.076 0.000 2.103 393 K HA -0.185 4.132 4.320 -0.004 0.000 0.207 393 K C 1.499 178.034 176.600 -0.107 0.000 1.048 393 K CA 1.773 58.014 56.287 -0.077 0.000 0.930 393 K CB -0.295 32.170 32.500 -0.058 0.000 0.716 393 K HN 0.483 nan 8.250 nan 0.000 0.444 394 D N -0.143 120.176 120.400 -0.136 0.000 2.348 394 D HA -0.035 4.603 4.640 -0.004 0.000 0.211 394 D C 1.656 177.815 176.300 -0.236 0.000 0.998 394 D CA 0.195 54.095 54.000 -0.167 0.000 0.873 394 D CB 0.118 40.812 40.800 -0.177 0.000 0.925 394 D HN -0.129 nan 8.370 nan 0.000 0.524 395 V N 0.604 120.346 119.914 -0.288 0.000 2.217 395 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 395 V C 2.505 178.390 176.094 -0.349 0.000 1.050 395 V CA 1.559 63.595 62.300 -0.439 0.000 1.007 395 V CB -0.854 30.654 31.823 -0.525 0.000 0.639 395 V HN 0.096 nan 8.190 nan 0.000 0.452 396 V N 1.018 120.781 119.914 -0.252 0.000 2.250 396 V HA -0.211 3.907 4.120 -0.004 0.000 0.250 396 V C 0.246 176.250 176.094 -0.150 0.000 1.060 396 V CA 2.889 65.074 62.300 -0.192 0.000 1.030 396 V CB -2.220 29.514 31.823 -0.148 0.000 0.643 396 V HN 0.547 nan 8.190 nan 0.000 0.445 397 P HA -0.153 nan 4.420 nan 0.000 0.219 397 P C 1.479 178.721 177.300 -0.097 0.000 1.146 397 P CA 1.516 64.554 63.100 -0.103 0.000 0.808 397 P CB -0.145 31.497 31.700 -0.096 0.000 0.779 398 R N -0.759 119.660 120.500 -0.136 0.000 2.080 398 R HA 0.052 4.390 4.340 -0.004 0.000 0.222 398 R C 2.300 178.611 176.300 0.019 0.000 1.107 398 R CA 0.673 56.713 56.100 -0.100 0.000 0.980 398 R CB -1.109 29.037 30.300 -0.257 0.000 0.879 398 R HN 0.047 nan 8.270 nan 0.000 0.439 399 V N 2.255 122.162 119.914 -0.012 0.000 2.343 399 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 399 V C 1.948 178.076 176.094 0.056 0.000 1.051 399 V CA 1.892 64.243 62.300 0.086 0.000 1.036 399 V CB -0.499 31.335 31.823 0.019 0.000 0.654 399 V HN 0.357 nan 8.190 nan 0.000 0.451 400 E N -0.037 120.147 120.200 -0.026 0.000 2.267 400 E HA -0.197 4.151 4.350 -0.004 0.000 0.197 400 E C 1.485 178.085 176.600 -0.000 0.000 0.998 400 E CA 0.718 57.097 56.400 -0.034 0.000 0.830 400 E CB -0.089 29.572 29.700 -0.064 0.000 0.751 400 E HN 0.426 nan 8.360 nan 0.000 0.491 401 K N -0.525 119.886 120.400 0.019 0.000 2.410 401 K HA 0.140 4.458 4.320 -0.004 0.000 0.200 401 K C 0.924 177.556 176.600 0.053 0.000 1.023 401 K CA 0.530 56.834 56.287 0.028 0.000 1.149 401 K CB 1.077 33.589 32.500 0.020 0.000 0.859 401 K HN 0.262 nan 8.250 nan 0.000 0.514 402 G N 0.999 109.846 108.800 0.078 0.000 2.179 402 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.220 402 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.220 402 G C -0.070 174.893 174.900 0.107 0.000 0.990 402 G CA -0.154 44.993 45.100 0.079 0.000 0.646 402 G HN 0.365 nan 8.290 nan 0.000 0.517 403 Y N 2.042 122.358 120.300 0.027 0.000 2.702 403 Y HA 0.454 5.001 4.550 -0.004 0.000 0.336 403 Y C 0.612 176.532 175.900 0.033 0.000 1.235 403 Y CA 0.760 58.876 58.100 0.026 0.000 1.492 403 Y CB 0.478 38.941 38.460 0.005 0.000 1.308 403 Y HN 0.190 nan 8.280 nan 0.000 0.589 404 K N 6.463 126.432 120.400 -0.717 0.000 2.422 404 K HA 0.349 4.666 4.320 -0.004 0.000 0.251 404 K C -0.881 175.287 176.600 -0.719 0.000 0.933 404 K CA -0.918 55.069 56.287 -0.500 0.000 0.798 404 K CB 2.070 34.514 32.500 -0.094 0.000 1.238 404 K HN 0.691 nan 8.250 nan 0.000 0.428 405 M N 2.056 121.333 119.600 -0.539 0.000 2.248 405 M HA 0.036 4.514 4.480 -0.004 0.000 0.337 405 M C 0.031 176.382 176.300 0.085 0.000 1.121 405 M CA 0.344 55.437 55.300 -0.346 0.000 1.155 405 M CB 0.408 32.547 32.600 -0.768 0.000 1.514 405 M HN 0.466 nan 8.290 nan 0.000 0.452 406 D N 1.717 122.167 120.400 0.084 0.000 2.368 406 D HA 0.193 4.831 4.640 -0.004 0.000 0.240 406 D C -0.208 176.161 176.300 0.116 0.000 1.169 406 D CA 0.125 54.174 54.000 0.082 0.000 0.906 406 D CB 0.707 41.529 40.800 0.036 0.000 1.187 406 D HN 0.670 nan 8.370 nan 0.000 0.435 407 A N 2.435 124.945 122.820 -0.516 0.000 2.520 407 A HA 0.260 4.578 4.320 -0.004 0.000 0.245 407 A C -2.037 175.470 177.584 -0.129 0.000 1.072 407 A CA -0.837 50.877 52.037 -0.538 0.000 0.761 407 A CB -0.381 18.006 19.000 -1.021 0.000 1.004 407 A HN 0.278 nan 8.150 nan 0.000 0.499 408 P HA 0.030 nan 4.420 nan 0.000 0.266 408 P C -0.273 176.960 177.300 -0.112 0.000 1.193 408 P CA 0.023 62.995 63.100 -0.213 0.000 0.770 408 P CB 0.304 31.712 31.700 -0.487 0.000 0.836 409 D N 1.387 121.757 120.400 -0.051 0.000 2.531 409 D HA 0.203 4.840 4.640 -0.004 0.000 0.239 409 D C 1.428 177.737 176.300 0.015 0.000 1.144 409 D CA 1.915 55.910 54.000 -0.009 0.000 0.869 409 D CB -0.384 40.431 40.800 0.025 0.000 1.160 409 D HN 0.659 nan 8.370 nan 0.000 0.484 410 G N 2.973 111.775 108.800 0.004 0.000 2.184 410 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.264 410 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.264 410 G C 0.722 175.637 174.900 0.025 0.000 0.975 410 G CA 0.080 45.197 45.100 0.028 0.000 0.642 410 G HN 0.820 nan 8.290 nan 0.000 0.536 411 C N 2.651 121.939 119.300 -0.020 0.000 2.596 411 C HA 0.474 4.932 4.460 -0.004 0.000 0.414 411 C C -1.090 173.853 174.990 -0.078 0.000 1.396 411 C CA -1.207 57.778 59.018 -0.055 0.000 1.698 411 C CB -0.114 27.541 27.740 -0.141 0.000 2.572 411 C HN 0.410 nan 8.230 nan 0.000 0.604 412 P HA 0.171 nan 4.420 nan 0.000 0.266 412 P C -1.856 175.398 177.300 -0.077 0.000 1.215 412 P CA -0.771 62.285 63.100 -0.074 0.000 0.763 412 P CB 0.255 31.913 31.700 -0.069 0.000 0.806 413 P HA -0.327 nan 4.420 nan 0.000 0.219 413 P C 1.247 178.548 177.300 0.001 0.000 1.158 413 P CA 2.433 65.540 63.100 0.012 0.000 0.895 413 P CB -0.188 31.517 31.700 0.010 0.000 0.792 414 A N -1.334 121.469 122.820 -0.028 0.000 1.969 414 A HA -0.111 4.207 4.320 -0.004 0.000 0.218 414 A C 2.283 179.809 177.584 -0.098 0.000 1.169 414 A CA 1.438 53.449 52.037 -0.043 0.000 0.635 414 A CB -1.454 17.545 19.000 -0.002 0.000 0.810 414 A HN 0.062 nan 8.150 nan 0.000 0.445 415 V N -1.498 118.318 119.914 -0.163 0.000 2.427 415 V HA -0.237 3.880 4.120 -0.004 0.000 0.248 415 V C 2.301 178.249 176.094 -0.244 0.000 1.051 415 V CA 1.887 64.010 62.300 -0.295 0.000 1.048 415 V CB -0.949 30.481 31.823 -0.654 0.000 0.666 415 V HN 0.714 nan 8.190 nan 0.000 0.456 416 Y N 1.316 121.446 120.300 -0.284 0.000 2.224 416 Y HA -0.169 4.379 4.550 -0.004 0.000 0.289 416 Y C 2.541 178.301 175.900 -0.235 0.000 1.146 416 Y CA 1.564 59.523 58.100 -0.234 0.000 1.182 416 Y CB -0.031 38.340 38.460 -0.147 0.000 0.983 416 Y HN 0.289 nan 8.280 nan 0.000 0.524 417 E N -0.542 119.499 120.200 -0.265 0.000 2.072 417 E HA -0.140 4.207 4.350 -0.004 0.000 0.191 417 E C 2.482 178.880 176.600 -0.336 0.000 0.985 417 E CA 1.334 57.546 56.400 -0.313 0.000 0.801 417 E CB -0.685 28.913 29.700 -0.170 0.000 0.750 417 E HN 0.388 nan 8.360 nan 0.000 0.452 418 V N 1.829 121.581 119.914 -0.270 0.000 2.282 418 V HA -0.318 3.800 4.120 -0.004 0.000 0.249 418 V C 2.519 178.361 176.094 -0.420 0.000 1.057 418 V CA 1.968 64.116 62.300 -0.253 0.000 1.032 418 V CB -0.589 31.148 31.823 -0.143 0.000 0.645 418 V HN 0.241 nan 8.190 nan 0.000 0.447 419 M N -0.542 118.709 119.600 -0.582 0.000 2.082 419 M HA -0.284 4.194 4.480 -0.004 0.000 0.258 419 M C 2.324 177.789 176.300 -1.391 0.000 1.071 419 M CA 2.191 56.870 55.300 -1.035 0.000 1.103 419 M CB -0.643 31.329 32.600 -1.046 0.000 1.307 419 M HN 0.196 nan 8.290 nan 0.000 0.409 420 K N 0.091 119.863 120.400 -1.047 0.000 2.089 420 K HA -0.181 4.137 4.320 -0.004 0.000 0.210 420 K C 1.701 178.035 176.600 -0.442 0.000 1.048 420 K CA 1.660 57.531 56.287 -0.693 0.000 0.926 420 K CB -0.398 31.762 32.500 -0.566 0.000 0.714 420 K HN 0.323 nan 8.250 nan 0.000 0.448 421 N N 0.686 119.168 118.700 -0.364 0.000 2.166 421 N HA -0.140 4.597 4.740 -0.004 0.000 0.186 421 N C 1.795 177.195 175.510 -0.184 0.000 1.019 421 N CA 1.130 54.062 53.050 -0.197 0.000 0.856 421 N CB -0.727 37.656 38.487 -0.172 0.000 0.993 421 N HN 0.230 nan 8.380 nan 0.000 0.426 422 C N -0.079 119.018 119.300 -0.338 0.000 2.410 422 C HA -0.093 4.364 4.460 -0.004 0.000 0.281 422 C C 1.123 176.009 174.990 -0.173 0.000 1.318 422 C CA -0.117 58.740 59.018 -0.268 0.000 1.776 422 C CB -1.145 26.365 27.740 -0.383 0.000 1.942 422 C HN 0.521 nan 8.230 nan 0.000 0.508 423 W N 1.080 122.153 121.300 -0.377 0.000 3.040 423 W HA 0.310 4.968 4.660 -0.004 0.000 0.444 423 W C 0.785 177.241 176.519 -0.104 0.000 0.793 423 W CA -0.801 56.170 57.345 -0.624 0.000 2.104 423 W CB -1.692 27.243 29.460 -0.875 0.000 1.060 423 W HN 0.449 nan 8.180 nan 0.000 0.842 424 H N 0.726 119.925 119.070 0.215 0.000 2.511 424 H HA 0.149 4.702 4.556 -0.004 0.000 0.346 424 H C 1.076 176.619 175.328 0.360 0.000 1.128 424 H CA 0.316 56.495 56.048 0.217 0.000 1.342 424 H CB 1.583 31.414 29.762 0.115 0.000 1.470 424 H HN 0.050 nan 8.280 nan 0.000 0.546 425 L N 1.778 123.139 121.223 0.229 0.000 2.395 425 L HA -0.027 4.310 4.340 -0.004 0.000 0.218 425 L C 0.690 177.743 176.870 0.304 0.000 1.130 425 L CA 0.437 55.434 54.840 0.262 0.000 0.826 425 L CB -0.046 42.077 42.059 0.106 0.000 0.941 425 L HN 0.491 nan 8.230 nan 0.000 0.451 426 D N 0.568 121.314 120.400 0.577 0.000 2.339 426 D HA 0.217 4.855 4.640 -0.004 0.000 0.241 426 D C 0.930 177.333 176.300 0.171 0.000 1.183 426 D CA 0.202 54.367 54.000 0.275 0.000 0.859 426 D CB 1.864 42.775 40.800 0.185 0.000 1.067 426 D HN 0.067 nan 8.370 nan 0.000 0.484 427 A N 4.303 127.197 122.820 0.125 0.000 1.883 427 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 427 A C 2.113 179.725 177.584 0.046 0.000 1.186 427 A CA 2.004 54.106 52.037 0.109 0.000 0.624 427 A CB -0.683 18.364 19.000 0.078 0.000 0.822 427 A HN 0.658 nan 8.150 nan 0.000 0.444 428 A N -0.967 121.859 122.820 0.009 0.000 2.024 428 A HA -0.105 4.212 4.320 -0.004 0.000 0.220 428 A C 2.114 179.656 177.584 -0.071 0.000 1.164 428 A CA 1.799 53.821 52.037 -0.025 0.000 0.643 428 A CB -0.511 18.475 19.000 -0.024 0.000 0.806 428 A HN 0.559 nan 8.150 nan 0.000 0.451 429 M N -0.874 118.646 119.600 -0.134 0.000 2.561 429 M HA 0.081 4.559 4.480 -0.004 0.000 0.238 429 M C 0.329 176.513 176.300 -0.193 0.000 1.131 429 M CA 0.086 55.234 55.300 -0.254 0.000 1.046 429 M CB 0.164 32.404 32.600 -0.600 0.000 1.532 429 M HN 0.211 nan 8.290 nan 0.000 0.497 430 R N 1.916 122.372 120.500 -0.072 0.000 2.594 430 R HA 0.193 4.531 4.340 -0.004 0.000 0.272 430 R C -2.256 173.988 176.300 -0.093 0.000 1.074 430 R CA -1.446 54.635 56.100 -0.033 0.000 1.105 430 R CB -0.147 30.178 30.300 0.043 0.000 1.008 430 R HN -0.026 nan 8.270 nan 0.000 0.472 431 P HA 0.000 nan 4.420 nan 0.000 0.274 431 P C -0.578 176.592 177.300 -0.216 0.000 1.237 431 P CA -0.332 62.684 63.100 -0.140 0.000 0.793 431 P CB 0.940 32.562 31.700 -0.130 0.000 0.977 432 S N 0.719 116.311 115.700 -0.181 0.000 2.600 432 S HA 0.170 4.637 4.470 -0.004 0.000 0.265 432 S C 1.053 175.484 174.600 -0.281 0.000 1.325 432 S CA -0.311 57.769 58.200 -0.200 0.000 1.002 432 S CB -0.231 62.926 63.200 -0.071 0.000 0.921 432 S HN 0.246 nan 8.310 nan 0.000 0.554 433 F N 0.094 119.993 119.950 -0.085 0.000 2.269 433 F HA 0.003 4.527 4.527 -0.004 0.000 0.301 433 F C 2.052 177.796 175.800 -0.094 0.000 1.082 433 F CA 0.733 58.644 58.000 -0.148 0.000 1.360 433 F CB -0.604 38.287 39.000 -0.182 0.000 1.041 433 F HN 0.550 nan 8.300 nan 0.000 0.512 434 L N -0.148 121.125 121.223 0.084 0.000 1.994 434 L HA -0.293 4.045 4.340 -0.004 0.000 0.208 434 L C 2.327 179.211 176.870 0.023 0.000 1.071 434 L CA 1.700 56.571 54.840 0.052 0.000 0.745 434 L CB -0.390 41.691 42.059 0.036 0.000 0.892 434 L HN 0.154 nan 8.230 nan 0.000 0.431 435 Q N -0.433 119.359 119.800 -0.013 0.000 2.167 435 Q HA -0.177 4.160 4.340 -0.004 0.000 0.202 435 Q C 2.234 178.222 176.000 -0.019 0.000 0.970 435 Q CA 1.477 57.265 55.803 -0.025 0.000 0.855 435 Q CB -0.124 28.583 28.738 -0.052 0.000 0.911 435 Q HN 0.535 nan 8.270 nan 0.000 0.438 436 L N 0.128 121.331 121.223 -0.033 0.000 2.046 436 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 436 L C 2.575 179.484 176.870 0.066 0.000 1.077 436 L CA 1.374 56.219 54.840 0.009 0.000 0.747 436 L CB -0.430 41.631 42.059 0.002 0.000 0.896 436 L HN 0.152 nan 8.230 nan 0.000 0.432 437 R N 0.562 121.101 120.500 0.066 0.000 2.103 437 R HA -0.228 4.110 4.340 -0.004 0.000 0.242 437 R C 2.131 178.480 176.300 0.081 0.000 1.142 437 R CA 1.985 58.135 56.100 0.083 0.000 0.960 437 R CB -0.132 30.213 30.300 0.076 0.000 0.858 437 R HN 0.441 nan 8.270 nan 0.000 0.439 438 E N 0.021 120.258 120.200 0.062 0.000 2.047 438 E HA -0.218 4.129 4.350 -0.004 0.000 0.191 438 E C 2.214 178.865 176.600 0.086 0.000 0.987 438 E CA 1.496 57.937 56.400 0.069 0.000 0.799 438 E CB -0.079 29.647 29.700 0.045 0.000 0.752 438 E HN 0.508 nan 8.360 nan 0.000 0.449 439 Q N 0.667 120.497 119.800 0.050 0.000 2.112 439 Q HA -0.169 4.168 4.340 -0.004 0.000 0.206 439 Q C 2.301 178.367 176.000 0.110 0.000 0.987 439 Q CA 1.240 57.071 55.803 0.047 0.000 0.858 439 Q CB -0.211 28.522 28.738 -0.009 0.000 0.905 439 Q HN 0.304 nan 8.270 nan 0.000 0.420 440 L N 0.584 121.876 121.223 0.115 0.000 2.109 440 L HA -0.144 4.193 4.340 -0.004 0.000 0.207 440 L C 2.332 179.278 176.870 0.127 0.000 1.086 440 L CA 0.705 55.622 54.840 0.128 0.000 0.760 440 L CB -0.402 41.751 42.059 0.157 0.000 0.910 440 L HN 0.225 nan 8.230 nan 0.000 0.437 441 E N -0.430 119.844 120.200 0.122 0.000 2.077 441 E HA -0.289 4.058 4.350 -0.004 0.000 0.193 441 E C 1.943 178.616 176.600 0.122 0.000 0.989 441 E CA 1.544 58.006 56.400 0.103 0.000 0.800 441 E CB -0.473 29.279 29.700 0.087 0.000 0.746 441 E HN 0.596 nan 8.360 nan 0.000 0.452 442 H N 1.090 120.207 119.070 0.078 0.000 2.319 442 H HA -0.072 4.481 4.556 -0.004 0.000 0.299 442 H C 2.177 177.595 175.328 0.151 0.000 1.092 442 H CA 1.947 58.069 56.048 0.123 0.000 1.302 442 H CB -0.220 29.585 29.762 0.073 0.000 1.373 442 H HN 0.047 nan 8.280 nan 0.000 0.497 443 I N 0.353 121.045 120.570 0.204 0.000 2.264 443 I HA -0.265 3.902 4.170 -0.004 0.000 0.248 443 I C 2.636 178.788 176.117 0.058 0.000 1.111 443 I CA 1.643 63.020 61.300 0.128 0.000 1.382 443 I CB -0.332 37.734 38.000 0.110 0.000 1.060 443 I HN 0.352 nan 8.210 nan 0.000 0.418 444 K N 0.834 121.263 120.400 0.049 0.000 2.057 444 K HA -0.192 4.126 4.320 -0.004 0.000 0.206 444 K C 2.192 178.772 176.600 -0.033 0.000 1.050 444 K CA 2.064 58.362 56.287 0.018 0.000 0.935 444 K CB -0.135 32.380 32.500 0.025 0.000 0.715 444 K HN 0.426 nan 8.250 nan 0.000 0.439 445 T N -1.642 112.870 114.554 -0.070 0.000 2.777 445 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 445 T C 1.731 176.236 174.700 -0.325 0.000 1.040 445 T CA 1.094 63.072 62.100 -0.203 0.000 1.141 445 T CB -0.385 68.309 68.868 -0.290 0.000 0.868 445 T HN 0.348 nan 8.240 nan 0.000 0.444 446 H N 0.207 119.171 119.070 -0.177 0.000 2.639 446 H HA 0.284 4.837 4.556 -0.004 0.000 0.267 446 H C 1.347 176.629 175.328 -0.077 0.000 0.958 446 H CA 0.599 56.561 56.048 -0.144 0.000 1.221 446 H CB 0.359 29.997 29.762 -0.206 0.000 1.446 446 H HN 0.413 nan 8.280 nan 0.000 0.512 447 E N 0.884 121.116 120.200 0.053 0.000 2.463 447 E HA 0.071 4.418 4.350 -0.004 0.000 0.191 447 E C -0.192 176.421 176.600 0.022 0.000 1.083 447 E CA 0.012 56.438 56.400 0.043 0.000 0.872 447 E CB 0.309 30.038 29.700 0.047 0.000 0.966 447 E HN 0.127 nan 8.360 nan 0.000 0.491 448 L N 0.000 121.223 121.223 -0.000 0.000 2.949 448 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 448 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 448 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502