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 1pcg_1_B DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLESAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKSVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLX STLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKSKNV VPLYDLLLEM LDAH 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.516 175.510 0.010 0.000 1.280 304 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 304 N CB 0.000 38.499 38.487 0.020 0.000 1.341 305 S N -0.758 114.952 115.700 0.016 0.000 3.305 305 S HA -0.144 4.325 4.470 -0.001 0.000 0.397 305 S C 1.020 175.647 174.600 0.046 0.000 1.171 305 S CA 0.057 58.285 58.200 0.048 0.000 0.935 305 S CB -0.363 62.954 63.200 0.196 0.000 0.642 305 S HN 0.524 nan 8.310 nan 0.000 0.479 306 L N 4.970 126.210 121.223 0.028 0.000 2.291 306 L HA 0.024 4.364 4.340 -0.001 0.000 0.214 306 L C 2.438 179.321 176.870 0.022 0.000 1.120 306 L CA 1.269 56.120 54.840 0.017 0.000 0.799 306 L CB -0.622 41.441 42.059 0.007 0.000 0.925 306 L HN 0.924 nan 8.230 nan 0.000 0.446 307 A N -0.244 122.600 122.820 0.040 0.000 1.972 307 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 307 A C 1.992 179.584 177.584 0.013 0.000 1.169 307 A CA 1.180 53.233 52.037 0.027 0.000 0.635 307 A CB -0.577 18.449 19.000 0.044 0.000 0.810 307 A HN 0.460 nan 8.150 nan 0.000 0.446 308 L N 0.425 121.664 121.223 0.026 0.000 2.610 308 L HA -0.021 4.318 4.340 -0.001 0.000 0.232 308 L C 1.375 178.249 176.870 0.006 0.000 1.149 308 L CA 0.946 55.795 54.840 0.014 0.000 0.872 308 L CB -0.176 41.901 42.059 0.030 0.000 0.992 308 L HN 0.500 nan 8.230 nan 0.000 0.447 309 S N -1.394 114.308 115.700 0.004 0.000 2.663 309 S HA 0.350 4.819 4.470 -0.001 0.000 0.243 309 S C 0.244 174.837 174.600 -0.011 0.000 1.009 309 S CA -0.540 57.658 58.200 -0.002 0.000 0.988 309 S CB -0.055 63.145 63.200 0.001 0.000 0.896 309 S HN 0.118 nan 8.310 nan 0.000 0.502 310 L N 2.718 123.931 121.223 -0.017 0.000 2.399 310 L HA 0.476 4.815 4.340 -0.001 0.000 0.266 310 L C 0.798 177.642 176.870 -0.043 0.000 1.114 310 L CA -0.556 54.267 54.840 -0.028 0.000 0.804 310 L CB 1.163 43.204 42.059 -0.030 0.000 1.146 310 L HN 0.265 nan 8.230 nan 0.000 0.451 311 T N -1.391 113.128 114.554 -0.058 0.000 2.922 311 T HA 0.395 4.745 4.350 -0.001 0.000 0.285 311 T C 1.146 175.761 174.700 -0.142 0.000 1.005 311 T CA -0.231 61.813 62.100 -0.092 0.000 1.061 311 T CB 1.707 70.523 68.868 -0.087 0.000 1.007 311 T HN 0.654 nan 8.240 nan 0.000 0.502 312 A N 1.627 124.304 122.820 -0.239 0.000 1.940 312 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 312 A C 1.999 179.446 177.584 -0.229 0.000 1.190 312 A CA 2.175 54.033 52.037 -0.297 0.000 0.647 312 A CB -1.052 17.560 19.000 -0.647 0.000 0.821 312 A HN 0.969 nan 8.150 nan 0.000 0.457 313 D N -0.888 119.370 120.400 -0.236 0.000 2.144 313 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 313 D C 2.138 178.399 176.300 -0.065 0.000 0.978 313 D CA 1.431 55.364 54.000 -0.112 0.000 0.833 313 D CB -0.296 40.460 40.800 -0.074 0.000 0.961 313 D HN 0.681 nan 8.370 nan 0.000 0.470 314 Q N 0.010 119.770 119.800 -0.067 0.000 2.079 314 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 314 Q C 2.132 178.107 176.000 -0.040 0.000 0.974 314 Q CA 0.846 56.623 55.803 -0.042 0.000 0.840 314 Q CB -0.098 28.617 28.738 -0.037 0.000 0.898 314 Q HN 0.134 nan 8.270 nan 0.000 0.430 315 M N 0.425 119.992 119.600 -0.055 0.000 2.065 315 M HA -0.157 4.323 4.480 -0.001 0.000 0.259 315 M C 1.983 178.258 176.300 -0.042 0.000 1.069 315 M CA 1.515 56.785 55.300 -0.049 0.000 1.110 315 M CB -0.380 32.185 32.600 -0.059 0.000 1.328 315 M HN 0.000 nan 8.290 nan 0.000 0.405 316 V N -0.774 119.115 119.914 -0.043 0.000 2.332 316 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 316 V C 2.470 178.555 176.094 -0.016 0.000 1.055 316 V CA 2.085 64.368 62.300 -0.028 0.000 1.038 316 V CB -1.162 30.651 31.823 -0.017 0.000 0.651 316 V HN 0.566 nan 8.190 nan 0.000 0.450 317 S N -0.494 115.197 115.700 -0.014 0.000 2.359 317 S HA -0.229 4.240 4.470 -0.001 0.000 0.224 317 S C 2.213 176.813 174.600 0.000 0.000 1.035 317 S CA 1.603 59.802 58.200 -0.003 0.000 1.018 317 S CB -0.470 62.727 63.200 -0.005 0.000 0.876 317 S HN 0.663 nan 8.310 nan 0.000 0.448 318 A N 1.316 124.131 122.820 -0.010 0.000 1.865 318 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 318 A C 2.125 179.707 177.584 -0.002 0.000 1.191 318 A CA 1.561 53.592 52.037 -0.010 0.000 0.623 318 A CB -0.863 18.123 19.000 -0.024 0.000 0.826 318 A HN 0.512 nan 8.150 nan 0.000 0.444 319 L N -0.748 120.471 121.223 -0.006 0.000 2.056 319 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 319 L C 2.531 179.433 176.870 0.053 0.000 1.078 319 L CA 0.930 55.782 54.840 0.020 0.000 0.749 319 L CB -0.603 41.450 42.059 -0.009 0.000 0.901 319 L HN 0.351 nan 8.230 nan 0.000 0.433 320 L N -0.588 120.653 121.223 0.029 0.000 2.131 320 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 320 L C 2.253 179.159 176.870 0.060 0.000 1.092 320 L CA 1.054 55.919 54.840 0.042 0.000 0.759 320 L CB -0.552 41.526 42.059 0.031 0.000 0.903 320 L HN 0.344 nan 8.230 nan 0.000 0.435 321 D N 0.119 120.549 120.400 0.051 0.000 2.149 321 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 321 D C 2.121 178.469 176.300 0.079 0.000 0.972 321 D CA 1.310 55.342 54.000 0.053 0.000 0.835 321 D CB 0.362 41.183 40.800 0.034 0.000 0.966 321 D HN 0.299 nan 8.370 nan 0.000 0.476 322 A N 0.938 123.820 122.820 0.103 0.000 2.067 322 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 322 A C 0.897 178.672 177.584 0.318 0.000 1.158 322 A CA 0.435 52.577 52.037 0.174 0.000 0.661 322 A CB -0.088 18.977 19.000 0.108 0.000 0.801 322 A HN 0.052 nan 8.150 nan 0.000 0.452 323 E N 1.365 121.701 120.200 0.227 0.000 2.708 323 E HA 0.011 4.360 4.350 -0.001 0.000 0.260 323 E C -2.089 174.570 176.600 0.098 0.000 0.937 323 E CA -0.595 55.889 56.400 0.140 0.000 0.953 323 E CB 0.137 29.891 29.700 0.091 0.000 0.915 323 E HN 0.430 nan 8.360 nan 0.000 0.487 324 P HA 0.247 nan 4.420 nan 0.000 0.276 324 P C -2.340 174.930 177.300 -0.050 0.000 1.244 324 P CA -1.236 61.862 63.100 -0.002 0.000 0.801 324 P CB -0.019 31.669 31.700 -0.019 0.000 1.006 325 P HA 0.262 nan 4.420 nan 0.000 0.272 325 P C -0.154 177.102 177.300 -0.072 0.000 1.223 325 P CA -0.056 62.975 63.100 -0.115 0.000 0.784 325 P CB 0.770 32.344 31.700 -0.210 0.000 0.923 326 I N 2.888 123.459 120.570 0.000 0.000 2.294 326 I HA 0.120 4.290 4.170 -0.001 0.000 0.295 326 I C 0.911 177.071 176.117 0.072 0.000 1.098 326 I CA -0.527 60.786 61.300 0.022 0.000 1.277 326 I CB 0.097 38.109 38.000 0.020 0.000 1.434 326 I HN 0.136 nan 8.210 nan 0.000 0.498 327 L N 6.298 127.565 121.223 0.073 0.000 2.473 327 L HA 0.166 4.505 4.340 -0.001 0.000 0.268 327 L C -0.544 176.412 176.870 0.144 0.000 1.215 327 L CA -0.155 54.776 54.840 0.152 0.000 0.823 327 L CB 0.078 42.229 42.059 0.153 0.000 1.099 327 L HN 0.371 nan 8.230 nan 0.000 0.483 328 Y N 0.238 120.577 120.300 0.066 0.000 2.387 328 Y HA 0.190 4.740 4.550 -0.001 0.000 0.336 328 Y C 0.681 176.646 175.900 0.109 0.000 1.067 328 Y CA -0.188 57.960 58.100 0.080 0.000 1.114 328 Y CB 1.968 40.470 38.460 0.069 0.000 1.208 328 Y HN 0.505 nan 8.280 nan 0.000 0.458 329 S N 1.596 117.435 115.700 0.232 0.000 2.562 329 S HA 0.096 4.565 4.470 -0.001 0.000 0.281 329 S C -0.111 174.705 174.600 0.361 0.000 1.333 329 S CA -0.435 57.916 58.200 0.252 0.000 1.052 329 S CB 0.139 63.447 63.200 0.181 0.000 0.884 329 S HN 0.672 nan 8.310 nan 0.000 0.506 330 E N 3.838 124.212 120.200 0.289 0.000 2.674 330 E HA 0.215 4.565 4.350 -0.001 0.000 0.240 330 E C -0.654 176.092 176.600 0.243 0.000 1.213 330 E CA -0.310 56.218 56.400 0.214 0.000 1.357 330 E CB 0.163 29.946 29.700 0.139 0.000 1.467 330 E HN 0.722 nan 8.360 nan 0.000 0.448 331 Y N -1.688 118.634 120.300 0.038 0.000 2.914 331 Y HA 0.635 5.184 4.550 -0.001 0.000 0.324 331 Y C -0.466 175.437 175.900 0.005 0.000 1.280 331 Y CA -1.589 56.523 58.100 0.020 0.000 1.133 331 Y CB 0.878 39.343 38.460 0.009 0.000 1.395 331 Y HN -0.149 nan 8.280 nan 0.000 0.645 332 D N 0.172 120.503 120.400 -0.115 0.000 2.462 332 D HA 0.422 5.062 4.640 -0.001 0.000 0.245 332 D C -2.286 173.921 176.300 -0.156 0.000 1.122 332 D CA -2.472 51.404 54.000 -0.206 0.000 0.864 332 D CB 1.871 42.636 40.800 -0.059 0.000 1.098 332 D HN 0.216 nan 8.370 nan 0.000 0.541 333 P HA -0.070 nan 4.420 nan 0.000 0.219 333 P C 0.586 177.830 177.300 -0.093 0.000 1.146 333 P CA 0.983 64.011 63.100 -0.121 0.000 0.808 333 P CB 0.024 31.625 31.700 -0.165 0.000 0.779 334 T N -2.671 111.828 114.554 -0.092 0.000 3.418 334 T HA 0.205 4.555 4.350 -0.001 0.000 0.239 334 T C 0.314 174.981 174.700 -0.056 0.000 0.905 334 T CA -0.483 61.575 62.100 -0.070 0.000 0.929 334 T CB -0.555 68.279 68.868 -0.058 0.000 1.121 334 T HN 0.008 nan 8.240 nan 0.000 0.608 335 R N 1.291 121.752 120.500 -0.064 0.000 2.561 335 R HA 0.509 4.848 4.340 -0.001 0.000 0.297 335 R C -2.952 173.303 176.300 -0.075 0.000 0.969 335 R CA -2.053 54.022 56.100 -0.042 0.000 0.879 335 R CB 1.053 31.348 30.300 -0.007 0.000 1.178 335 R HN 0.093 nan 8.270 nan 0.000 0.445 336 P HA -0.044 nan 4.420 nan 0.000 0.262 336 P C -0.910 176.423 177.300 0.056 0.000 1.182 336 P CA 0.121 63.222 63.100 0.002 0.000 0.761 336 P CB 0.149 31.866 31.700 0.028 0.000 0.795 337 F N 2.891 122.848 119.950 0.012 0.000 2.533 337 F HA 0.211 4.738 4.527 -0.001 0.000 0.378 337 F C 1.232 177.026 175.800 -0.009 0.000 1.070 337 F CA 0.507 58.507 58.000 -0.000 0.000 1.172 337 F CB -0.414 38.584 39.000 -0.003 0.000 1.085 337 F HN 0.264 nan 8.300 nan 0.000 0.552 338 S N 2.019 117.853 115.700 0.222 0.000 2.579 338 S HA 0.307 4.776 4.470 -0.001 0.000 0.272 338 S C 0.726 175.361 174.600 0.058 0.000 1.141 338 S CA -0.800 57.459 58.200 0.098 0.000 0.843 338 S CB 1.528 64.769 63.200 0.068 0.000 1.122 338 S HN 0.617 nan 8.310 nan 0.000 0.468 339 E N 1.004 121.214 120.200 0.017 0.000 2.114 339 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 339 E C 1.960 178.568 176.600 0.014 0.000 1.008 339 E CA 1.858 58.258 56.400 0.000 0.000 0.810 339 E CB -0.486 29.206 29.700 -0.013 0.000 0.739 339 E HN 0.791 nan 8.360 nan 0.000 0.456 340 A N 0.384 123.215 122.820 0.019 0.000 1.968 340 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 340 A C 2.282 179.888 177.584 0.037 0.000 1.169 340 A CA 1.635 53.683 52.037 0.020 0.000 0.638 340 A CB -0.504 18.502 19.000 0.010 0.000 0.812 340 A HN 0.445 nan 8.150 nan 0.000 0.446 341 S N -0.800 114.932 115.700 0.055 0.000 2.362 341 S HA -0.152 4.317 4.470 -0.001 0.000 0.221 341 S C 1.995 176.638 174.600 0.071 0.000 1.032 341 S CA 1.602 59.843 58.200 0.067 0.000 0.973 341 S CB -0.514 62.734 63.200 0.080 0.000 0.849 341 S HN 0.373 nan 8.310 nan 0.000 0.465 342 M N 1.558 121.211 119.600 0.089 0.000 2.065 342 M HA 0.031 4.510 4.480 -0.001 0.000 0.259 342 M C 2.182 178.485 176.300 0.005 0.000 1.071 342 M CA 1.750 57.082 55.300 0.054 0.000 1.109 342 M CB -0.679 31.929 32.600 0.014 0.000 1.313 342 M HN 0.206 nan 8.290 nan 0.000 0.408 343 M N -0.392 119.223 119.600 0.025 0.000 2.202 343 M HA -0.098 4.382 4.480 -0.001 0.000 0.262 343 M C 2.189 178.531 176.300 0.069 0.000 1.063 343 M CA 1.767 57.095 55.300 0.047 0.000 1.097 343 M CB -2.068 30.564 32.600 0.054 0.000 1.382 343 M HN 0.540 nan 8.290 nan 0.000 0.413 344 G N -0.635 108.209 108.800 0.072 0.000 2.421 344 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 344 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 344 G C 1.694 176.651 174.900 0.096 0.000 1.143 344 G CA 0.256 45.428 45.100 0.120 0.000 0.784 344 G HN 0.363 nan 8.290 nan 0.000 0.541 345 L N 0.022 121.255 121.223 0.016 0.000 1.988 345 L HA 0.094 4.434 4.340 -0.001 0.000 0.207 345 L C 2.894 179.700 176.870 -0.106 0.000 1.071 345 L CA 0.958 55.757 54.840 -0.069 0.000 0.744 345 L CB -0.194 41.761 42.059 -0.173 0.000 0.893 345 L HN 0.156 nan 8.230 nan 0.000 0.433 346 L N -1.662 119.479 121.223 -0.135 0.000 2.046 346 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 346 L C 2.533 179.385 176.870 -0.030 0.000 1.077 346 L CA 1.626 56.374 54.840 -0.153 0.000 0.747 346 L CB -0.900 41.049 42.059 -0.184 0.000 0.896 346 L HN 0.268 nan 8.230 nan 0.000 0.432 347 T N -0.524 114.041 114.554 0.018 0.000 2.867 347 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 347 T C 1.797 176.383 174.700 -0.190 0.000 1.057 347 T CA 1.134 63.257 62.100 0.038 0.000 1.136 347 T CB -0.208 68.768 68.868 0.180 0.000 0.874 347 T HN 0.330 nan 8.240 nan 0.000 0.466 348 N N 0.814 119.409 118.700 -0.175 0.000 2.135 348 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 348 N C 2.049 177.392 175.510 -0.279 0.000 1.027 348 N CA 1.016 53.825 53.050 -0.402 0.000 0.849 348 N CB -0.288 38.178 38.487 -0.034 0.000 1.002 348 N HN 0.292 nan 8.380 nan 0.000 0.425 349 L N 1.780 122.936 121.223 -0.111 0.000 1.989 349 L HA -0.070 4.269 4.340 -0.001 0.000 0.211 349 L C 2.467 179.322 176.870 -0.025 0.000 1.071 349 L CA 2.152 56.973 54.840 -0.031 0.000 0.749 349 L CB -1.250 40.820 42.059 0.020 0.000 0.890 349 L HN 0.214 nan 8.230 nan 0.000 0.431 350 A N -0.774 122.040 122.820 -0.010 0.000 1.892 350 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 350 A C 2.177 179.731 177.584 -0.050 0.000 1.188 350 A CA 2.102 54.164 52.037 0.041 0.000 0.631 350 A CB -1.167 17.906 19.000 0.120 0.000 0.822 350 A HN 0.615 nan 8.150 nan 0.000 0.447 351 D N -0.626 119.654 120.400 -0.200 0.000 2.123 351 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 351 D C 2.210 178.408 176.300 -0.169 0.000 0.992 351 D CA 1.357 55.206 54.000 -0.252 0.000 0.833 351 D CB -0.238 40.259 40.800 -0.505 0.000 0.954 351 D HN 0.469 nan 8.370 nan 0.000 0.455 352 R N 0.172 120.584 120.500 -0.146 0.000 2.073 352 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 352 R C 2.415 178.686 176.300 -0.049 0.000 1.134 352 R CA 1.143 57.189 56.100 -0.090 0.000 0.952 352 R CB -0.302 29.983 30.300 -0.024 0.000 0.850 352 R HN 0.371 nan 8.270 nan 0.000 0.433 353 E N 0.726 120.947 120.200 0.036 0.000 2.209 353 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 353 E C 1.980 178.623 176.600 0.072 0.000 0.993 353 E CA 0.885 57.348 56.400 0.106 0.000 0.819 353 E CB -0.105 29.657 29.700 0.102 0.000 0.745 353 E HN 0.264 nan 8.360 nan 0.000 0.477 354 L N -0.005 121.225 121.223 0.011 0.000 2.141 354 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 354 L C 2.294 179.157 176.870 -0.011 0.000 1.094 354 L CA 0.551 55.392 54.840 0.003 0.000 0.763 354 L CB -0.121 41.885 42.059 -0.088 0.000 0.908 354 L HN 0.033 nan 8.230 nan 0.000 0.437 355 V N -0.946 118.917 119.914 -0.085 0.000 2.307 355 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 355 V C 2.518 178.572 176.094 -0.065 0.000 1.045 355 V CA 1.637 63.864 62.300 -0.122 0.000 1.024 355 V CB -0.696 30.980 31.823 -0.246 0.000 0.651 355 V HN 0.462 nan 8.190 nan 0.000 0.449 356 H N -1.018 118.087 119.070 0.058 0.000 2.387 356 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 356 H C 2.183 177.585 175.328 0.123 0.000 1.090 356 H CA 1.882 57.978 56.048 0.080 0.000 1.332 356 H CB -0.336 29.463 29.762 0.062 0.000 1.386 356 H HN 0.366 nan 8.280 nan 0.000 0.516 357 M N 0.461 120.191 119.600 0.218 0.000 2.080 357 M HA -0.154 4.326 4.480 -0.001 0.000 0.260 357 M C 2.035 178.521 176.300 0.309 0.000 1.068 357 M CA 1.549 56.996 55.300 0.245 0.000 1.109 357 M CB -0.150 32.553 32.600 0.172 0.000 1.342 357 M HN 0.112 nan 8.290 nan 0.000 0.405 358 I N 0.651 121.329 120.570 0.181 0.000 2.361 358 I HA -0.324 3.846 4.170 -0.001 0.000 0.251 358 I C 1.765 177.956 176.117 0.123 0.000 1.133 358 I CA 0.881 62.259 61.300 0.131 0.000 1.413 358 I CB -0.673 37.383 38.000 0.093 0.000 1.073 358 I HN 0.403 nan 8.210 nan 0.000 0.424 359 N N 0.019 118.817 118.700 0.163 0.000 2.171 359 N HA -0.201 4.539 4.740 -0.001 0.000 0.184 359 N C 1.462 177.062 175.510 0.149 0.000 1.021 359 N CA 1.085 54.224 53.050 0.148 0.000 0.854 359 N CB -0.453 38.141 38.487 0.177 0.000 0.994 359 N HN 0.515 nan 8.380 nan 0.000 0.426 360 W N 2.340 123.640 121.300 -0.001 0.000 2.355 360 W HA -0.069 4.591 4.660 -0.001 0.000 0.309 360 W C 2.222 178.667 176.519 -0.122 0.000 1.206 360 W CA 2.183 59.503 57.345 -0.042 0.000 1.284 360 W CB -0.496 28.941 29.460 -0.037 0.000 1.145 360 W HN 0.049 nan 8.180 nan 0.000 0.502 361 A N 1.025 123.557 122.820 -0.480 0.000 1.917 361 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 361 A C 1.982 179.095 177.584 -0.785 0.000 1.182 361 A CA 2.194 53.526 52.037 -1.174 0.000 0.633 361 A CB -0.893 17.421 19.000 -1.144 0.000 0.819 361 A HN 0.428 nan 8.150 nan 0.000 0.448 362 K N -0.806 119.460 120.400 -0.222 0.000 2.281 362 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 362 K C 1.915 178.507 176.600 -0.013 0.000 1.046 362 K CA 1.332 57.672 56.287 0.087 0.000 0.938 362 K CB -0.131 32.429 32.500 0.100 0.000 0.737 362 K HN 0.447 nan 8.250 nan 0.000 0.458 363 R N 0.332 120.733 120.500 -0.165 0.000 2.280 363 R HA 0.085 4.425 4.340 -0.001 0.000 0.195 363 R C 0.090 176.264 176.300 -0.209 0.000 0.935 363 R CA -0.055 55.961 56.100 -0.139 0.000 1.033 363 R CB 0.441 30.687 30.300 -0.090 0.000 0.964 363 R HN -0.098 nan 8.270 nan 0.000 0.489 364 V N 3.989 123.671 119.914 -0.387 0.000 2.479 364 V HA 0.089 4.208 4.120 -0.001 0.000 0.281 364 V C -2.061 173.965 176.094 -0.114 0.000 1.031 364 V CA -1.602 60.492 62.300 -0.342 0.000 1.038 364 V CB 0.753 32.231 31.823 -0.575 0.000 0.981 364 V HN -0.026 nan 8.190 nan 0.000 0.478 365 P HA 0.123 nan 4.420 nan 0.000 0.263 365 P C 1.059 178.381 177.300 0.037 0.000 1.175 365 P CA 1.694 64.788 63.100 -0.010 0.000 0.761 365 P CB 0.458 32.144 31.700 -0.022 0.000 0.794 366 G N 2.246 111.106 108.800 0.100 0.000 2.320 366 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.242 366 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.242 366 G C 0.922 175.983 174.900 0.269 0.000 1.033 366 G CA 0.282 45.517 45.100 0.224 0.000 0.620 366 G HN 0.488 nan 8.290 nan 0.000 0.517 367 F N 2.410 122.366 119.950 0.009 0.000 2.046 367 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 367 F C 2.896 178.693 175.800 -0.005 0.000 1.123 367 F CA 3.354 61.344 58.000 -0.018 0.000 1.199 367 F CB -0.656 38.269 39.000 -0.126 0.000 0.972 367 F HN 0.521 nan 8.300 nan 0.000 0.474 368 V N -1.975 117.920 119.914 -0.032 0.000 2.828 368 V HA -0.226 3.893 4.120 -0.001 0.000 0.260 368 V C 1.642 177.632 176.094 -0.173 0.000 1.101 368 V CA 2.100 64.322 62.300 -0.129 0.000 1.123 368 V CB -1.061 30.756 31.823 -0.010 0.000 0.704 368 V HN 0.308 nan 8.190 nan 0.000 0.493 369 D N 0.565 120.870 120.400 -0.159 0.000 2.348 369 D HA 0.127 4.766 4.640 -0.001 0.000 0.216 369 D C 0.940 177.060 176.300 -0.299 0.000 0.970 369 D CA 0.540 54.395 54.000 -0.242 0.000 0.889 369 D CB 0.046 40.626 40.800 -0.368 0.000 0.912 369 D HN 0.462 nan 8.370 nan 0.000 0.524 370 L N 0.898 121.949 121.223 -0.287 0.000 2.439 370 L HA 0.126 4.466 4.340 -0.001 0.000 0.261 370 L C 1.277 178.003 176.870 -0.238 0.000 1.153 370 L CA -0.537 54.145 54.840 -0.262 0.000 0.808 370 L CB 0.799 42.688 42.059 -0.284 0.000 1.126 370 L HN -0.057 nan 8.230 nan 0.000 0.460 371 T N -1.213 113.228 114.554 -0.188 0.000 2.856 371 T HA 0.069 4.419 4.350 -0.001 0.000 0.306 371 T C 0.955 175.589 174.700 -0.109 0.000 1.062 371 T CA -0.620 61.400 62.100 -0.133 0.000 1.083 371 T CB 0.852 69.655 68.868 -0.109 0.000 0.984 371 T HN 0.488 nan 8.240 nan 0.000 0.542 372 L N 0.720 121.907 121.223 -0.060 0.000 2.042 372 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 372 L C 2.613 179.493 176.870 0.017 0.000 1.076 372 L CA 2.066 56.889 54.840 -0.028 0.000 0.749 372 L CB -1.161 40.899 42.059 0.000 0.000 0.893 372 L HN 0.973 nan 8.230 nan 0.000 0.432 373 H N -0.693 118.347 119.070 -0.050 0.000 2.353 373 H HA -0.160 4.395 4.556 -0.001 0.000 0.300 373 H C 1.564 176.903 175.328 0.018 0.000 1.090 373 H CA 2.018 58.056 56.048 -0.016 0.000 1.327 373 H CB 0.009 29.741 29.762 -0.050 0.000 1.383 373 H HN 0.418 nan 8.280 nan 0.000 0.508 374 D N 0.566 120.992 120.400 0.042 0.000 2.144 374 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 374 D C 2.401 178.774 176.300 0.121 0.000 0.978 374 D CA 0.703 54.723 54.000 0.034 0.000 0.833 374 D CB -0.160 40.532 40.800 -0.181 0.000 0.961 374 D HN 0.555 nan 8.370 nan 0.000 0.470 375 Q N 0.234 120.009 119.800 -0.041 0.000 2.084 375 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 375 Q C 2.401 178.515 176.000 0.189 0.000 0.978 375 Q CA 0.857 56.627 55.803 -0.056 0.000 0.844 375 Q CB 0.047 28.636 28.738 -0.249 0.000 0.898 375 Q HN 0.133 nan 8.270 nan 0.000 0.426 376 V N 0.166 120.139 119.914 0.098 0.000 2.295 376 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 376 V C 2.102 178.264 176.094 0.113 0.000 1.049 376 V CA 2.319 64.674 62.300 0.091 0.000 1.024 376 V CB -0.664 31.167 31.823 0.013 0.000 0.648 376 V HN 0.435 nan 8.190 nan 0.000 0.447 377 H N 0.060 119.139 119.070 0.015 0.000 2.267 377 H HA -0.150 4.405 4.556 -0.001 0.000 0.297 377 H C 2.112 177.526 175.328 0.144 0.000 1.080 377 H CA 2.171 58.263 56.048 0.073 0.000 1.278 377 H CB -0.314 29.536 29.762 0.147 0.000 1.365 377 H HN 0.272 nan 8.280 nan 0.000 0.489 378 L N -0.203 121.159 121.223 0.231 0.000 1.997 378 L HA -0.251 4.088 4.340 -0.001 0.000 0.216 378 L C 2.673 179.620 176.870 0.129 0.000 1.074 378 L CA 1.589 56.526 54.840 0.162 0.000 0.763 378 L CB -0.628 41.629 42.059 0.330 0.000 0.890 378 L HN 0.354 nan 8.230 nan 0.000 0.434 379 L N -0.634 120.715 121.223 0.209 0.000 2.093 379 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 379 L C 2.537 179.563 176.870 0.260 0.000 1.085 379 L CA 1.144 56.115 54.840 0.219 0.000 0.755 379 L CB -0.429 41.760 42.059 0.216 0.000 0.904 379 L HN 0.309 nan 8.230 nan 0.000 0.435 380 E N -1.030 119.279 120.200 0.182 0.000 2.204 380 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 380 E C 2.129 178.936 176.600 0.345 0.000 0.989 380 E CA 1.210 57.773 56.400 0.273 0.000 0.824 380 E CB -0.028 29.755 29.700 0.138 0.000 0.756 380 E HN 0.234 nan 8.360 nan 0.000 0.477 381 S N -0.875 114.871 115.700 0.077 0.000 2.558 381 S HA 0.165 4.635 4.470 -0.001 0.000 0.217 381 S C 1.265 175.892 174.600 0.045 0.000 0.975 381 S CA 0.539 58.744 58.200 0.008 0.000 0.912 381 S CB 0.332 63.364 63.200 -0.279 0.000 0.776 381 S HN 0.284 nan 8.310 nan 0.000 0.526 382 A N 0.335 123.210 122.820 0.092 0.000 2.600 382 A HA 0.261 4.580 4.320 -0.001 0.000 0.252 382 A C 1.497 179.111 177.584 0.051 0.000 1.200 382 A CA -0.025 52.035 52.037 0.038 0.000 0.981 382 A CB -0.603 18.436 19.000 0.064 0.000 1.207 382 A HN 0.778 nan 8.150 nan 0.000 0.577 383 W N -0.265 121.068 121.300 0.054 0.000 2.308 383 W HA -0.234 4.426 4.660 -0.000 0.000 0.301 383 W C 1.049 177.584 176.519 0.027 0.000 1.220 383 W CA 1.496 58.867 57.345 0.044 0.000 1.240 383 W CB -0.926 28.559 29.460 0.041 0.000 1.142 383 W HN 0.300 nan 8.180 nan 0.000 0.521 384 L N 1.707 122.430 121.223 -0.833 0.000 2.131 384 L HA -0.010 4.330 4.340 -0.001 0.000 0.206 384 L C 2.566 179.252 176.870 -0.307 0.000 1.087 384 L CA 1.903 56.281 54.840 -0.771 0.000 0.767 384 L CB -0.913 40.408 42.059 -1.230 0.000 0.917 384 L HN -0.048 nan 8.230 nan 0.000 0.441 385 E N -0.351 119.711 120.200 -0.231 0.000 2.077 385 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 385 E C 2.225 178.801 176.600 -0.040 0.000 0.989 385 E CA 1.675 58.017 56.400 -0.096 0.000 0.800 385 E CB -0.178 29.491 29.700 -0.052 0.000 0.746 385 E HN 0.538 nan 8.360 nan 0.000 0.452 386 I N 0.918 121.470 120.570 -0.030 0.000 2.252 386 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 386 I C 2.348 178.449 176.117 -0.026 0.000 1.102 386 I CA 0.945 62.224 61.300 -0.034 0.000 1.385 386 I CB -0.239 37.745 38.000 -0.026 0.000 1.064 386 I HN 0.119 nan 8.210 nan 0.000 0.414 387 L N -0.186 121.045 121.223 0.012 0.000 2.083 387 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 387 L C 2.660 179.535 176.870 0.010 0.000 1.083 387 L CA 1.403 56.267 54.840 0.040 0.000 0.752 387 L CB -0.361 41.766 42.059 0.113 0.000 0.899 387 L HN 0.286 nan 8.230 nan 0.000 0.433 388 M N -0.777 118.815 119.600 -0.014 0.000 2.123 388 M HA -0.224 4.256 4.480 -0.001 0.000 0.263 388 M C 2.392 178.708 176.300 0.028 0.000 1.069 388 M CA 1.771 57.055 55.300 -0.027 0.000 1.133 388 M CB -0.291 32.283 32.600 -0.043 0.000 1.356 388 M HN 0.210 nan 8.290 nan 0.000 0.415 389 I N 0.318 120.944 120.570 0.094 0.000 2.361 389 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 389 I C 2.192 178.515 176.117 0.343 0.000 1.133 389 I CA 1.393 62.842 61.300 0.249 0.000 1.413 389 I CB -0.311 37.847 38.000 0.263 0.000 1.073 389 I HN 0.287 nan 8.210 nan 0.000 0.424 390 G N 0.910 109.848 108.800 0.231 0.000 2.418 390 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 390 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 390 G C 1.531 176.486 174.900 0.092 0.000 1.158 390 G CA 0.824 46.066 45.100 0.237 0.000 0.771 390 G HN 0.379 nan 8.290 nan 0.000 0.545 391 L N 1.335 122.547 121.223 -0.018 0.000 1.976 391 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 391 L C 3.091 179.862 176.870 -0.165 0.000 1.071 391 L CA 2.223 56.950 54.840 -0.188 0.000 0.746 391 L CB -0.717 41.142 42.059 -0.334 0.000 0.890 391 L HN 0.154 nan 8.230 nan 0.000 0.432 392 V N -1.804 118.067 119.914 -0.073 0.000 2.453 392 V HA -0.343 3.777 4.120 -0.001 0.000 0.252 392 V C 2.274 178.414 176.094 0.076 0.000 1.068 392 V CA 2.175 64.458 62.300 -0.028 0.000 1.070 392 V CB -1.905 29.924 31.823 0.010 0.000 0.664 392 V HN 0.771 nan 8.190 nan 0.000 0.461 393 W N 3.342 124.600 121.300 -0.071 0.000 2.354 393 W HA -0.180 4.479 4.660 -0.002 0.000 0.315 393 W C 2.595 178.945 176.519 -0.281 0.000 1.206 393 W CA 2.165 59.339 57.345 -0.285 0.000 1.290 393 W CB -0.083 28.822 29.460 -0.925 0.000 1.152 393 W HN 0.338 nan 8.180 nan 0.000 0.489 394 R N 0.350 120.562 120.500 -0.481 0.000 2.328 394 R HA 0.115 4.455 4.340 -0.001 0.000 0.200 394 R C 1.272 177.392 176.300 -0.299 0.000 0.983 394 R CA 0.936 56.733 56.100 -0.504 0.000 1.062 394 R CB -0.331 29.808 30.300 -0.268 0.000 0.956 394 R HN -0.122 nan 8.270 nan 0.000 0.479 395 S N 0.298 115.841 115.700 -0.261 0.000 2.539 395 S HA 0.199 4.668 4.470 -0.001 0.000 0.221 395 S C 1.331 175.850 174.600 -0.135 0.000 0.987 395 S CA -0.416 57.695 58.200 -0.149 0.000 0.929 395 S CB 0.140 63.208 63.200 -0.219 0.000 0.832 395 S HN 0.242 nan 8.310 nan 0.000 0.492 396 M N 1.610 121.060 119.600 -0.250 0.000 2.073 396 M HA -0.119 4.360 4.480 -0.001 0.000 0.258 396 M C 0.842 176.996 176.300 -0.244 0.000 1.070 396 M CA 1.508 56.666 55.300 -0.237 0.000 1.103 396 M CB -0.146 32.228 32.600 -0.376 0.000 1.321 396 M HN 0.200 nan 8.290 nan 0.000 0.405 397 E N -0.074 119.911 120.200 -0.359 0.000 2.424 397 E HA 0.002 4.351 4.350 -0.001 0.000 0.237 397 E C -0.592 175.546 176.600 -0.771 0.000 1.381 397 E CA 0.336 56.444 56.400 -0.488 0.000 1.587 397 E CB -0.385 28.982 29.700 -0.554 0.000 1.398 397 E HN 0.559 nan 8.360 nan 0.000 0.439 398 H N -0.110 118.872 119.070 -0.147 0.000 2.946 398 H HA 0.203 4.758 4.556 -0.001 0.000 0.217 398 H C -2.593 172.673 175.328 -0.105 0.000 1.393 398 H CA -1.915 54.061 56.048 -0.120 0.000 1.306 398 H CB 0.454 30.135 29.762 -0.135 0.000 2.062 398 H HN 0.099 nan 8.280 nan 0.000 0.520 399 P HA -0.114 nan 4.420 nan 0.000 0.264 399 P C 1.260 178.551 177.300 -0.016 0.000 1.156 399 P CA 1.979 65.057 63.100 -0.035 0.000 0.756 399 P CB 0.461 32.137 31.700 -0.041 0.000 0.764 400 G N 1.569 110.351 108.800 -0.030 0.000 2.186 400 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.266 400 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.266 400 G C -0.013 174.874 174.900 -0.022 0.000 0.982 400 G CA 0.509 45.596 45.100 -0.022 0.000 0.670 400 G HN 0.594 nan 8.290 nan 0.000 0.533 401 K N -0.880 119.498 120.400 -0.036 0.000 2.435 401 K HA 0.725 5.045 4.320 -0.001 0.000 0.251 401 K C -0.524 175.989 176.600 -0.145 0.000 0.954 401 K CA -0.984 55.268 56.287 -0.059 0.000 0.820 401 K CB 2.072 34.554 32.500 -0.030 0.000 1.292 401 K HN 0.059 nan 8.250 nan 0.000 0.436 402 L N 2.903 123.999 121.223 -0.211 0.000 2.298 402 L HA 0.398 4.738 4.340 -0.001 0.000 0.284 402 L C -0.448 176.232 176.870 -0.316 0.000 1.013 402 L CA -0.754 53.857 54.840 -0.381 0.000 0.824 402 L CB 1.298 42.963 42.059 -0.655 0.000 1.221 402 L HN 0.439 nan 8.230 nan 0.000 0.418 403 L N 3.331 124.335 121.223 -0.363 0.000 2.466 403 L HA 0.208 4.547 4.340 -0.001 0.000 0.248 403 L C 0.726 177.436 176.870 -0.266 0.000 1.240 403 L CA 0.024 54.680 54.840 -0.307 0.000 1.180 403 L CB -0.191 41.640 42.059 -0.381 0.000 1.413 403 L HN 0.488 nan 8.230 nan 0.000 0.406 404 F N 2.095 121.937 119.950 -0.181 0.000 2.154 404 F HA -0.101 4.426 4.527 -0.001 0.000 0.301 404 F C 1.510 177.230 175.800 -0.133 0.000 1.087 404 F CA 1.295 59.213 58.000 -0.137 0.000 1.274 404 F CB -0.142 38.791 39.000 -0.112 0.000 1.009 404 F HN 0.517 nan 8.300 nan 0.000 0.485 405 A N -1.877 120.947 122.820 0.007 0.000 2.593 405 A HA 0.531 4.851 4.320 -0.001 0.000 0.290 405 A C -2.099 175.344 177.584 -0.236 0.000 1.126 405 A CA -1.081 50.884 52.037 -0.120 0.000 0.695 405 A CB 0.452 19.405 19.000 -0.079 0.000 1.290 405 A HN -0.165 nan 8.150 nan 0.000 0.414 406 P HA -0.076 nan 4.420 nan 0.000 0.220 406 P C 0.453 177.586 177.300 -0.277 0.000 1.148 406 P CA 1.441 64.288 63.100 -0.422 0.000 0.803 406 P CB 0.099 31.384 31.700 -0.691 0.000 0.782 407 N N -0.454 118.095 118.700 -0.251 0.000 2.389 407 N HA 0.156 4.895 4.740 -0.001 0.000 0.260 407 N C -0.392 175.174 175.510 0.094 0.000 1.191 407 N CA -0.157 52.900 53.050 0.012 0.000 0.885 407 N CB 0.107 38.703 38.487 0.181 0.000 1.162 407 N HN 0.027 nan 8.380 nan 0.000 0.512 408 L N 0.593 121.819 121.223 0.005 0.000 2.409 408 L HA 0.414 4.753 4.340 -0.001 0.000 0.262 408 L C -1.967 174.920 176.870 0.029 0.000 1.346 408 L CA -0.559 54.292 54.840 0.019 0.000 0.848 408 L CB 0.989 43.023 42.059 -0.043 0.000 1.006 408 L HN 0.100 nan 8.230 nan 0.000 0.505 409 L N 3.479 124.707 121.223 0.008 0.000 2.262 409 L HA 0.694 5.034 4.340 -0.001 0.000 0.288 409 L C -1.195 175.708 176.870 0.055 0.000 1.035 409 L CA 0.061 54.882 54.840 -0.032 0.000 0.820 409 L CB 0.940 42.919 42.059 -0.133 0.000 1.204 409 L HN 0.446 nan 8.230 nan 0.000 0.424 410 L N 3.533 124.822 121.223 0.111 0.000 2.313 410 L HA 0.703 5.042 4.340 -0.001 0.000 0.268 410 L C -0.897 176.039 176.870 0.110 0.000 1.010 410 L CA -1.001 53.934 54.840 0.159 0.000 0.814 410 L CB 1.946 44.167 42.059 0.270 0.000 1.304 410 L HN 0.624 nan 8.230 nan 0.000 0.441 411 D N -1.207 119.278 120.400 0.141 0.000 2.531 411 D HA 0.264 4.903 4.640 -0.001 0.000 0.244 411 D C 0.606 177.034 176.300 0.213 0.000 1.090 411 D CA -0.936 53.132 54.000 0.114 0.000 0.989 411 D CB 1.304 42.141 40.800 0.062 0.000 1.433 411 D HN 0.407 nan 8.370 nan 0.000 0.492 412 R N 0.166 120.780 120.500 0.191 0.000 2.189 412 R HA -0.286 4.053 4.340 -0.001 0.000 0.252 412 R C 1.105 177.464 176.300 0.097 0.000 1.134 412 R CA 2.351 58.579 56.100 0.214 0.000 0.954 412 R CB -0.418 29.942 30.300 0.099 0.000 0.890 412 R HN 0.510 nan 8.270 nan 0.000 0.443 413 N N 0.471 119.190 118.700 0.032 0.000 2.223 413 N HA -0.164 4.576 4.740 -0.001 0.000 0.185 413 N C 1.571 177.003 175.510 -0.130 0.000 1.016 413 N CA 1.306 54.330 53.050 -0.043 0.000 0.863 413 N CB -0.210 38.260 38.487 -0.028 0.000 0.983 413 N HN 0.497 nan 8.380 nan 0.000 0.429 414 Q N -0.205 119.513 119.800 -0.137 0.000 2.488 414 Q HA 0.070 4.409 4.340 -0.001 0.000 0.211 414 Q C 1.880 177.633 176.000 -0.410 0.000 0.967 414 Q CA 0.577 56.158 55.803 -0.370 0.000 0.926 414 Q CB 0.018 28.535 28.738 -0.369 0.000 0.992 414 Q HN 0.382 nan 8.270 nan 0.000 0.506 415 G N 0.970 109.548 108.800 -0.371 0.000 2.408 415 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 415 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 415 G C 1.197 175.791 174.900 -0.509 0.000 1.156 415 G CA 0.041 44.647 45.100 -0.823 0.000 0.793 415 G HN 0.165 nan 8.290 nan 0.000 0.535 416 K N 0.919 121.131 120.400 -0.314 0.000 2.360 416 K HA -0.062 4.258 4.320 -0.001 0.000 0.201 416 K C 2.538 179.017 176.600 -0.202 0.000 1.046 416 K CA 0.841 57.002 56.287 -0.211 0.000 0.940 416 K CB -0.076 32.340 32.500 -0.140 0.000 0.748 416 K HN 0.291 nan 8.250 nan 0.000 0.465 417 S N 0.501 116.040 115.700 -0.269 0.000 2.440 417 S HA -0.080 4.390 4.470 -0.001 0.000 0.238 417 S C 0.658 175.168 174.600 -0.149 0.000 1.010 417 S CA 0.570 58.635 58.200 -0.227 0.000 0.972 417 S CB 0.162 63.151 63.200 -0.351 0.000 0.774 417 S HN -0.005 nan 8.310 nan 0.000 0.501 418 V N 1.340 121.154 119.914 -0.166 0.000 2.769 418 V HA 0.398 4.517 4.120 -0.001 0.000 0.312 418 V C -0.094 175.976 176.094 -0.041 0.000 1.061 418 V CA -1.159 61.093 62.300 -0.079 0.000 0.931 418 V CB 1.803 33.602 31.823 -0.041 0.000 1.010 418 V HN 0.269 nan 8.190 nan 0.000 0.433 419 E N 2.061 122.263 120.200 0.004 0.000 2.415 419 E HA 0.309 4.658 4.350 -0.001 0.000 0.263 419 E C 1.219 177.883 176.600 0.106 0.000 0.995 419 E CA 0.949 57.358 56.400 0.016 0.000 0.915 419 E CB 0.589 30.281 29.700 -0.014 0.000 0.951 419 E HN 1.116 nan 8.360 nan 0.000 0.449 420 G N 4.054 112.890 108.800 0.060 0.000 2.187 420 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.261 420 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.261 420 G C 0.556 175.485 174.900 0.049 0.000 1.000 420 G CA 0.931 46.089 45.100 0.097 0.000 0.718 420 G HN 0.624 nan 8.290 nan 0.000 0.519 421 M N -0.127 119.432 119.600 -0.069 0.000 2.325 421 M HA 0.219 4.698 4.480 -0.001 0.000 0.265 421 M C 2.530 178.635 176.300 -0.324 0.000 1.094 421 M CA 2.005 57.116 55.300 -0.314 0.000 1.161 421 M CB -0.037 32.332 32.600 -0.385 0.000 1.358 421 M HN 0.248 nan 8.290 nan 0.000 0.446 422 V N 1.670 121.429 119.914 -0.259 0.000 2.282 422 V HA -0.292 3.828 4.120 -0.001 0.000 0.249 422 V C 2.387 178.469 176.094 -0.021 0.000 1.057 422 V CA 2.206 64.406 62.300 -0.168 0.000 1.032 422 V CB -1.833 29.923 31.823 -0.112 0.000 0.645 422 V HN 0.555 nan 8.190 nan 0.000 0.447 423 E N 0.991 121.179 120.200 -0.020 0.000 2.070 423 E HA -0.250 4.100 4.350 -0.001 0.000 0.197 423 E C 2.220 178.847 176.600 0.045 0.000 1.004 423 E CA 2.009 58.420 56.400 0.017 0.000 0.805 423 E CB -0.708 29.002 29.700 0.016 0.000 0.744 423 E HN 0.603 nan 8.360 nan 0.000 0.451 424 I N 0.264 120.854 120.570 0.033 0.000 2.286 424 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 424 I C 2.576 178.812 176.117 0.198 0.000 1.115 424 I CA 1.177 62.520 61.300 0.071 0.000 1.392 424 I CB -0.377 37.626 38.000 0.005 0.000 1.065 424 I HN -0.042 nan 8.210 nan 0.000 0.418 425 F N 1.131 121.051 119.950 -0.051 0.000 2.134 425 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 425 F C 2.371 178.144 175.800 -0.045 0.000 1.097 425 F CA 0.812 58.793 58.000 -0.032 0.000 1.264 425 F CB -0.142 38.847 39.000 -0.019 0.000 1.001 425 F HN 0.144 nan 8.300 nan 0.000 0.479 426 D N 0.163 120.657 120.400 0.156 0.000 2.117 426 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 426 D C 2.265 178.565 176.300 0.000 0.000 0.987 426 D CA 1.330 55.363 54.000 0.054 0.000 0.829 426 D CB -0.323 40.500 40.800 0.039 0.000 0.961 426 D HN 0.301 nan 8.370 nan 0.000 0.460 427 M N 0.100 119.707 119.600 0.012 0.000 2.086 427 M HA -0.122 4.357 4.480 -0.001 0.000 0.261 427 M C 2.422 178.680 176.300 -0.071 0.000 1.067 427 M CA 1.065 56.352 55.300 -0.021 0.000 1.116 427 M CB -0.293 32.320 32.600 0.022 0.000 1.348 427 M HN -0.005 nan 8.290 nan 0.000 0.407 428 L N 0.114 121.294 121.223 -0.072 0.000 2.012 428 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 428 L C 2.419 179.183 176.870 -0.177 0.000 1.073 428 L CA 1.318 56.071 54.840 -0.144 0.000 0.748 428 L CB -0.745 41.194 42.059 -0.201 0.000 0.891 428 L HN 0.334 nan 8.230 nan 0.000 0.431 429 L N -0.488 120.642 121.223 -0.156 0.000 2.042 429 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 429 L C 2.897 179.686 176.870 -0.135 0.000 1.076 429 L CA 1.196 55.950 54.840 -0.143 0.000 0.749 429 L CB -0.774 41.227 42.059 -0.097 0.000 0.893 429 L HN 0.268 nan 8.230 nan 0.000 0.432 430 A N -0.237 122.508 122.820 -0.125 0.000 1.883 430 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 430 A C 2.374 179.836 177.584 -0.203 0.000 1.186 430 A CA 2.494 54.447 52.037 -0.140 0.000 0.624 430 A CB -1.013 17.907 19.000 -0.133 0.000 0.822 430 A HN 0.415 nan 8.150 nan 0.000 0.444 431 T N -0.582 113.819 114.554 -0.254 0.000 2.708 431 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 431 T C 2.255 176.663 174.700 -0.487 0.000 1.037 431 T CA 1.691 63.544 62.100 -0.411 0.000 1.146 431 T CB -0.458 68.168 68.868 -0.404 0.000 0.865 431 T HN 0.487 nan 8.240 nan 0.000 0.435 432 S N 0.727 116.244 115.700 -0.304 0.000 2.359 432 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 432 S C 2.397 176.932 174.600 -0.107 0.000 1.035 432 S CA 1.656 59.750 58.200 -0.177 0.000 1.018 432 S CB -0.558 62.555 63.200 -0.144 0.000 0.876 432 S HN 0.469 nan 8.310 nan 0.000 0.448 433 S N 0.875 116.504 115.700 -0.119 0.000 2.368 433 S HA -0.098 4.372 4.470 -0.001 0.000 0.225 433 S C 1.900 176.471 174.600 -0.048 0.000 1.030 433 S CA 1.448 59.603 58.200 -0.075 0.000 0.999 433 S CB -0.427 62.726 63.200 -0.079 0.000 0.844 433 S HN 0.480 nan 8.310 nan 0.000 0.459 434 R N 1.074 121.514 120.500 -0.099 0.000 2.081 434 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 434 R C 1.689 178.057 176.300 0.113 0.000 1.131 434 R CA 1.520 57.589 56.100 -0.052 0.000 0.960 434 R CB -0.933 29.275 30.300 -0.153 0.000 0.856 434 R HN 0.311 nan 8.270 nan 0.000 0.436 435 F N 0.691 120.650 119.950 0.015 0.000 2.134 435 F HA -0.009 4.517 4.527 -0.002 0.000 0.299 435 F C 2.425 178.240 175.800 0.026 0.000 1.097 435 F CA 1.371 59.402 58.000 0.052 0.000 1.264 435 F CB -0.930 38.126 39.000 0.094 0.000 1.001 435 F HN 0.114 nan 8.300 nan 0.000 0.479 436 R N 0.175 120.780 120.500 0.175 0.000 2.080 436 R HA -0.228 4.111 4.340 -0.001 0.000 0.236 436 R C 2.380 178.711 176.300 0.052 0.000 1.137 436 R CA 1.853 57.988 56.100 0.058 0.000 0.943 436 R CB -0.546 29.751 30.300 -0.007 0.000 0.846 436 R HN 0.249 nan 8.270 nan 0.000 0.431 437 M N -0.032 119.597 119.600 0.049 0.000 2.106 437 M HA -0.229 4.251 4.480 -0.001 0.000 0.259 437 M C 1.825 178.158 176.300 0.055 0.000 1.068 437 M CA 1.829 57.151 55.300 0.036 0.000 1.100 437 M CB 0.057 32.672 32.600 0.025 0.000 1.351 437 M HN 0.264 nan 8.290 nan 0.000 0.404 438 M N -0.480 119.178 119.600 0.097 0.000 2.595 438 M HA -0.017 4.462 4.480 -0.001 0.000 0.248 438 M C 0.365 176.714 176.300 0.083 0.000 1.119 438 M CA 0.211 55.571 55.300 0.099 0.000 1.079 438 M CB -0.159 32.532 32.600 0.152 0.000 1.472 438 M HN 0.354 nan 8.290 nan 0.000 0.501 439 N N 2.312 121.060 118.700 0.079 0.000 2.714 439 N HA -0.164 4.575 4.740 -0.001 0.000 0.253 439 N C -0.830 174.727 175.510 0.078 0.000 1.024 439 N CA 0.182 53.269 53.050 0.062 0.000 0.726 439 N CB -0.723 37.786 38.487 0.038 0.000 0.908 439 N HN 0.217 nan 8.380 nan 0.000 0.542 440 L N 1.440 122.725 121.223 0.104 0.000 2.490 440 L HA 0.061 4.400 4.340 -0.001 0.000 0.274 440 L C 0.596 177.566 176.870 0.167 0.000 1.201 440 L CA 0.791 55.677 54.840 0.076 0.000 0.869 440 L CB 0.726 42.754 42.059 -0.052 0.000 1.123 440 L HN 0.140 nan 8.230 nan 0.000 0.484 441 Q N 3.229 123.077 119.800 0.080 0.000 2.205 441 Q HA 0.322 4.662 4.340 -0.001 0.000 0.249 441 Q C 1.002 176.997 176.000 -0.008 0.000 0.948 441 Q CA 0.290 56.153 55.803 0.100 0.000 0.895 441 Q CB 1.148 29.913 28.738 0.045 0.000 1.249 441 Q HN 0.873 nan 8.270 nan 0.000 0.458 442 G N 1.210 110.041 108.800 0.052 0.000 2.422 442 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 442 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 442 G C 0.922 175.749 174.900 -0.122 0.000 1.146 442 G CA 0.763 45.785 45.100 -0.131 0.000 0.769 442 G HN 0.536 nan 8.290 nan 0.000 0.547 443 E N 0.803 120.974 120.200 -0.048 0.000 2.110 443 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 443 E C 2.397 178.942 176.600 -0.091 0.000 0.988 443 E CA 1.221 57.592 56.400 -0.049 0.000 0.804 443 E CB -0.170 29.526 29.700 -0.008 0.000 0.745 443 E HN 0.611 nan 8.360 nan 0.000 0.458 444 E N -0.184 119.959 120.200 -0.095 0.000 2.047 444 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 444 E C 1.853 178.335 176.600 -0.196 0.000 0.987 444 E CA 0.788 57.120 56.400 -0.114 0.000 0.799 444 E CB -0.273 29.375 29.700 -0.087 0.000 0.752 444 E HN 0.222 nan 8.360 nan 0.000 0.449 445 F N 2.324 121.988 119.950 -0.477 0.000 2.063 445 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 445 F C 2.259 177.798 175.800 -0.435 0.000 1.109 445 F CA 1.846 59.453 58.000 -0.655 0.000 1.212 445 F CB -0.685 37.498 39.000 -1.361 0.000 0.973 445 F HN -0.077 nan 8.300 nan 0.000 0.480 446 V N -1.701 117.803 119.914 -0.682 0.000 2.594 446 V HA -0.241 3.878 4.120 -0.001 0.000 0.253 446 V C 2.367 178.257 176.094 -0.339 0.000 1.069 446 V CA 1.686 63.628 62.300 -0.598 0.000 1.082 446 V CB -1.996 29.672 31.823 -0.257 0.000 0.680 446 V HN 0.548 nan 8.190 nan 0.000 0.469 447 C N 0.039 119.190 119.300 -0.248 0.000 2.457 447 C HA 0.104 4.563 4.460 -0.001 0.000 0.278 447 C C 2.719 177.622 174.990 -0.146 0.000 1.309 447 C CA 0.895 59.825 59.018 -0.146 0.000 1.735 447 C CB -1.087 26.595 27.740 -0.096 0.000 1.992 447 C HN 0.598 nan 8.230 nan 0.000 0.493 448 L N 0.720 121.821 121.223 -0.204 0.000 2.027 448 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 448 L C 2.662 179.445 176.870 -0.144 0.000 1.074 448 L CA 1.578 56.332 54.840 -0.142 0.000 0.745 448 L CB -0.758 41.225 42.059 -0.126 0.000 0.898 448 L HN 0.349 nan 8.230 nan 0.000 0.433 449 K N -0.111 120.106 120.400 -0.305 0.000 2.103 449 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 449 K C 2.221 178.847 176.600 0.043 0.000 1.048 449 K CA 1.690 57.849 56.287 -0.213 0.000 0.930 449 K CB 0.054 32.245 32.500 -0.515 0.000 0.716 449 K HN 0.122 nan 8.250 nan 0.000 0.444 450 S N 0.789 116.513 115.700 0.039 0.000 2.383 450 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 450 S C 1.806 176.408 174.600 0.003 0.000 1.026 450 S CA 1.060 59.288 58.200 0.048 0.000 0.981 450 S CB -0.161 63.023 63.200 -0.027 0.000 0.818 450 S HN 0.272 nan 8.310 nan 0.000 0.472 451 I N 1.299 121.860 120.570 -0.015 0.000 2.286 451 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 451 I C 1.956 178.075 176.117 0.004 0.000 1.115 451 I CA 1.135 62.429 61.300 -0.010 0.000 1.392 451 I CB -0.358 37.639 38.000 -0.006 0.000 1.065 451 I HN 0.276 nan 8.210 nan 0.000 0.418 452 I N 0.079 120.660 120.570 0.019 0.000 2.142 452 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 452 I C 2.552 178.694 176.117 0.041 0.000 1.078 452 I CA 1.171 62.489 61.300 0.031 0.000 1.343 452 I CB -0.374 37.648 38.000 0.038 0.000 1.046 452 I HN 0.230 nan 8.210 nan 0.000 0.405 453 L N 0.895 122.169 121.223 0.086 0.000 2.081 453 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 453 L C 2.161 179.059 176.870 0.048 0.000 1.080 453 L CA 1.986 56.876 54.840 0.084 0.000 0.754 453 L CB -0.425 41.665 42.059 0.052 0.000 0.893 453 L HN 0.163 nan 8.230 nan 0.000 0.433 454 L N -0.945 120.286 121.223 0.015 0.000 2.249 454 L HA -0.023 4.317 4.340 -0.001 0.000 0.207 454 L C 2.306 179.121 176.870 -0.092 0.000 1.090 454 L CA 0.939 55.775 54.840 -0.006 0.000 0.802 454 L CB -0.628 41.414 42.059 -0.029 0.000 0.947 454 L HN 0.429 nan 8.230 nan 0.000 0.453 455 N N -0.342 118.306 118.700 -0.087 0.000 2.368 455 N HA -0.100 4.639 4.740 -0.001 0.000 0.176 455 N C 1.807 177.217 175.510 -0.167 0.000 1.021 455 N CA 0.716 53.680 53.050 -0.144 0.000 0.888 455 N CB 0.349 38.806 38.487 -0.049 0.000 0.995 455 N HN 0.089 nan 8.380 nan 0.000 0.437 456 S N -0.315 115.332 115.700 -0.089 0.000 2.368 456 S HA -0.118 4.352 4.470 -0.001 0.000 0.226 456 S C 1.520 176.047 174.600 -0.122 0.000 1.044 456 S CA 1.697 59.853 58.200 -0.073 0.000 1.062 456 S CB -0.460 62.719 63.200 -0.036 0.000 0.931 456 S HN 0.623 nan 8.310 nan 0.000 0.440 457 G N -0.382 108.311 108.800 -0.179 0.000 3.393 457 G HA2 0.234 4.193 3.960 -0.001 0.000 0.255 457 G HA3 0.234 4.193 3.960 -0.001 0.000 0.255 457 G C 0.944 175.579 174.900 -0.442 0.000 1.097 457 G CA -0.018 44.977 45.100 -0.176 0.000 0.780 457 G HN 0.363 nan 8.290 nan 0.000 0.540 458 V N 0.066 119.586 119.914 -0.656 0.000 2.515 458 V HA -0.061 4.059 4.120 -0.001 0.000 0.250 458 V C 1.802 177.491 176.094 -0.675 0.000 1.058 458 V CA 1.241 62.951 62.300 -0.983 0.000 1.064 458 V CB -0.378 30.964 31.823 -0.802 0.000 0.675 458 V HN 0.472 nan 8.190 nan 0.000 0.461 459 Y N 0.789 120.984 120.300 -0.174 0.000 2.502 459 Y HA 0.176 4.725 4.550 -0.001 0.000 0.295 459 Y C 1.808 177.678 175.900 -0.050 0.000 1.193 459 Y CA 0.647 58.712 58.100 -0.059 0.000 1.295 459 Y CB -0.661 37.792 38.460 -0.012 0.000 1.059 459 Y HN 0.498 nan 8.280 nan 0.000 0.514 460 T N -4.332 110.207 114.554 -0.025 0.000 3.339 460 T HA 0.245 4.595 4.350 -0.001 0.000 0.292 460 T C 0.629 175.278 174.700 -0.085 0.000 1.012 460 T CA -0.184 61.940 62.100 0.039 0.000 0.937 460 T CB -0.720 68.232 68.868 0.139 0.000 1.164 460 T HN -0.142 nan 8.240 nan 0.000 0.509 461 F N 1.941 121.803 119.950 -0.147 0.000 2.069 461 F HA 0.626 5.152 4.527 -0.001 0.000 0.287 461 F C 1.144 176.858 175.800 -0.143 0.000 1.369 461 F CA -0.797 57.026 58.000 -0.296 0.000 1.125 461 F CB -0.349 38.565 39.000 -0.143 0.000 0.947 461 F HN 0.122 nan 8.300 nan 0.000 0.508 465 T N 2.000 116.521 114.554 -0.054 0.000 2.824 465 T HA 0.553 4.902 4.350 -0.001 0.000 0.277 465 T C 1.575 176.247 174.700 -0.047 0.000 0.975 465 T CA -0.818 61.247 62.100 -0.059 0.000 0.966 465 T CB 0.563 69.376 68.868 -0.091 0.000 1.054 465 T HN 0.476 nan 8.240 nan 0.000 0.533 466 L N -0.046 121.150 121.223 -0.044 0.000 2.217 466 L HA 0.046 4.385 4.340 -0.001 0.000 0.211 466 L C 2.763 179.605 176.870 -0.045 0.000 1.107 466 L CA 1.060 55.880 54.840 -0.033 0.000 0.783 466 L CB -0.438 41.603 42.059 -0.030 0.000 0.919 466 L HN 0.697 nan 8.230 nan 0.000 0.442 467 K N 0.565 120.923 120.400 -0.070 0.000 2.026 467 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 467 K C 2.234 178.766 176.600 -0.112 0.000 1.048 467 K CA 1.976 58.207 56.287 -0.093 0.000 0.929 467 K CB -0.387 32.042 32.500 -0.117 0.000 0.713 467 K HN 0.324 nan 8.250 nan 0.000 0.439 468 S N 0.471 116.093 115.700 -0.131 0.000 2.399 468 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 468 S C 2.065 176.633 174.600 -0.055 0.000 1.022 468 S CA 1.265 59.367 58.200 -0.164 0.000 0.983 468 S CB -0.666 62.444 63.200 -0.151 0.000 0.803 468 S HN 0.299 nan 8.310 nan 0.000 0.480 469 L N 1.175 122.391 121.223 -0.012 0.000 2.017 469 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 469 L C 3.048 179.944 176.870 0.045 0.000 1.073 469 L CA 1.421 56.284 54.840 0.039 0.000 0.745 469 L CB -0.572 41.506 42.059 0.031 0.000 0.894 469 L HN 0.280 nan 8.230 nan 0.000 0.432 470 E N -0.015 120.190 120.200 0.010 0.000 2.110 470 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 470 E C 2.085 178.707 176.600 0.037 0.000 0.988 470 E CA 0.869 57.279 56.400 0.018 0.000 0.804 470 E CB -0.113 29.576 29.700 -0.017 0.000 0.745 470 E HN 0.474 nan 8.360 nan 0.000 0.458 471 E N 1.151 121.346 120.200 -0.009 0.000 2.017 471 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 471 E C 2.052 178.719 176.600 0.112 0.000 0.997 471 E CA 0.896 57.298 56.400 0.004 0.000 0.804 471 E CB -0.236 29.361 29.700 -0.173 0.000 0.757 471 E HN 0.256 nan 8.360 nan 0.000 0.448 472 K N 0.658 121.137 120.400 0.132 0.000 2.103 472 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 472 K C 1.974 178.624 176.600 0.084 0.000 1.048 472 K CA 1.556 57.923 56.287 0.133 0.000 0.930 472 K CB -0.196 32.441 32.500 0.228 0.000 0.716 472 K HN 0.080 nan 8.250 nan 0.000 0.444 473 D N 0.219 120.713 120.400 0.157 0.000 2.097 473 D HA -0.213 4.426 4.640 -0.001 0.000 0.195 473 D C 1.947 178.328 176.300 0.136 0.000 0.989 473 D CA 1.418 55.526 54.000 0.179 0.000 0.827 473 D CB 0.013 40.892 40.800 0.131 0.000 0.966 473 D HN 0.279 nan 8.370 nan 0.000 0.456 474 H N 0.022 119.108 119.070 0.026 0.000 2.319 474 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 474 H C 2.050 177.373 175.328 -0.009 0.000 1.092 474 H CA 2.058 58.109 56.048 0.005 0.000 1.302 474 H CB -0.473 29.278 29.762 -0.018 0.000 1.373 474 H HN 0.247 nan 8.280 nan 0.000 0.497 475 I N 0.144 120.580 120.570 -0.224 0.000 2.163 475 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 475 I C 2.319 178.267 176.117 -0.281 0.000 1.085 475 I CA 1.599 62.710 61.300 -0.314 0.000 1.347 475 I CB -0.497 37.365 38.000 -0.230 0.000 1.044 475 I HN 0.455 nan 8.210 nan 0.000 0.408 476 H N 0.816 119.848 119.070 -0.064 0.000 2.421 476 H HA -0.065 4.491 4.556 -0.001 0.000 0.298 476 H C 2.407 177.703 175.328 -0.054 0.000 1.087 476 H CA 1.136 57.162 56.048 -0.037 0.000 1.330 476 H CB -0.228 29.541 29.762 0.012 0.000 1.388 476 H HN 0.347 nan 8.280 nan 0.000 0.526 477 R N 0.024 120.538 120.500 0.023 0.000 2.092 477 R HA -0.058 4.282 4.340 -0.001 0.000 0.231 477 R C 2.395 178.658 176.300 -0.062 0.000 1.119 477 R CA 0.958 57.052 56.100 -0.010 0.000 0.970 477 R CB -0.083 30.212 30.300 -0.009 0.000 0.864 477 R HN 0.079 nan 8.270 nan 0.000 0.440 478 V N 1.364 121.182 119.914 -0.160 0.000 2.453 478 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 478 V C 2.262 178.308 176.094 -0.080 0.000 1.048 478 V CA 1.377 63.589 62.300 -0.147 0.000 1.049 478 V CB -0.318 31.358 31.823 -0.245 0.000 0.672 478 V HN 0.282 nan 8.190 nan 0.000 0.457 479 L N -0.325 120.862 121.223 -0.060 0.000 2.046 479 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 479 L C 2.384 179.257 176.870 0.005 0.000 1.077 479 L CA 1.538 56.369 54.840 -0.016 0.000 0.747 479 L CB -0.616 41.458 42.059 0.025 0.000 0.896 479 L HN 0.333 nan 8.230 nan 0.000 0.432 480 D N -0.104 120.306 120.400 0.016 0.000 2.117 480 D HA -0.198 4.441 4.640 -0.001 0.000 0.197 480 D C 2.113 178.415 176.300 0.004 0.000 0.987 480 D CA 1.089 55.099 54.000 0.016 0.000 0.829 480 D CB 0.009 40.821 40.800 0.020 0.000 0.961 480 D HN 0.025 nan 8.370 nan 0.000 0.460 481 K N 0.680 121.074 120.400 -0.009 0.000 2.063 481 K HA -0.043 4.276 4.320 -0.001 0.000 0.208 481 K C 2.071 178.661 176.600 -0.016 0.000 1.048 481 K CA 0.738 57.016 56.287 -0.015 0.000 0.928 481 K CB -0.349 32.135 32.500 -0.027 0.000 0.713 481 K HN 0.154 nan 8.250 nan 0.000 0.442 482 I N -0.019 120.538 120.570 -0.021 0.000 2.394 482 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 482 I C 1.724 177.837 176.117 -0.005 0.000 1.136 482 I CA 1.284 62.571 61.300 -0.021 0.000 1.425 482 I CB -0.419 37.563 38.000 -0.030 0.000 1.079 482 I HN 0.194 nan 8.210 nan 0.000 0.425 483 T N 0.109 114.666 114.554 0.005 0.000 2.777 483 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 483 T C 1.480 176.197 174.700 0.028 0.000 1.040 483 T CA 1.346 63.456 62.100 0.018 0.000 1.141 483 T CB -0.275 68.605 68.868 0.020 0.000 0.868 483 T HN 0.293 nan 8.240 nan 0.000 0.444 484 D N 1.121 121.536 120.400 0.024 0.000 2.123 484 D HA -0.084 4.556 4.640 -0.001 0.000 0.196 484 D C 2.298 178.632 176.300 0.057 0.000 0.992 484 D CA 1.307 55.330 54.000 0.039 0.000 0.833 484 D CB -0.622 40.190 40.800 0.021 0.000 0.954 484 D HN 0.330 nan 8.370 nan 0.000 0.455 485 T N 0.901 115.470 114.554 0.025 0.000 2.788 485 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 485 T C 2.234 176.971 174.700 0.062 0.000 1.044 485 T CA 0.449 62.563 62.100 0.024 0.000 1.139 485 T CB -0.212 68.644 68.868 -0.020 0.000 0.867 485 T HN 0.107 nan 8.240 nan 0.000 0.454 486 L N 0.404 121.651 121.223 0.040 0.000 2.027 486 L HA -0.060 4.280 4.340 -0.001 0.000 0.206 486 L C 2.456 179.362 176.870 0.060 0.000 1.074 486 L CA 0.865 55.728 54.840 0.037 0.000 0.745 486 L CB -0.440 41.633 42.059 0.022 0.000 0.898 486 L HN 0.221 nan 8.230 nan 0.000 0.433 487 I N -0.693 119.921 120.570 0.073 0.000 2.226 487 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 487 I C 2.569 178.731 176.117 0.075 0.000 1.100 487 I CA 1.609 62.955 61.300 0.076 0.000 1.374 487 I CB -1.427 36.625 38.000 0.086 0.000 1.057 487 I HN 0.438 nan 8.210 nan 0.000 0.413 488 H N 1.368 120.446 119.070 0.013 0.000 2.352 488 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 488 H C 2.357 177.688 175.328 0.005 0.000 1.097 488 H CA 1.609 57.663 56.048 0.009 0.000 1.311 488 H CB 0.023 29.788 29.762 0.005 0.000 1.377 488 H HN 0.248 nan 8.280 nan 0.000 0.504 489 L N -0.064 121.244 121.223 0.142 0.000 2.017 489 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 489 L C 3.043 179.917 176.870 0.006 0.000 1.073 489 L CA 1.279 56.167 54.840 0.079 0.000 0.745 489 L CB -0.349 41.748 42.059 0.063 0.000 0.894 489 L HN 0.272 nan 8.230 nan 0.000 0.432 490 M N -0.866 118.737 119.600 0.006 0.000 2.159 490 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 490 M C 2.486 178.762 176.300 -0.040 0.000 1.063 490 M CA 1.748 57.042 55.300 -0.009 0.000 1.110 490 M CB -0.501 32.102 32.600 0.006 0.000 1.374 490 M HN 0.325 nan 8.290 nan 0.000 0.411 491 A N 0.345 123.124 122.820 -0.069 0.000 1.873 491 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 491 A C 2.137 179.652 177.584 -0.116 0.000 1.186 491 A CA 1.587 53.566 52.037 -0.097 0.000 0.616 491 A CB -0.529 18.395 19.000 -0.127 0.000 0.823 491 A HN 0.371 nan 8.150 nan 0.000 0.442 492 K N -0.450 119.851 120.400 -0.165 0.000 2.147 492 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 492 K C 1.951 178.513 176.600 -0.062 0.000 1.049 492 K CA 0.961 57.169 56.287 -0.132 0.000 0.936 492 K CB -0.230 32.186 32.500 -0.140 0.000 0.722 492 K HN 0.446 nan 8.250 nan 0.000 0.446 493 A N -0.115 122.677 122.820 -0.046 0.000 2.168 493 A HA 0.076 4.395 4.320 -0.001 0.000 0.215 493 A C 1.347 178.916 177.584 -0.026 0.000 1.152 493 A CA 1.181 53.204 52.037 -0.023 0.000 0.716 493 A CB -0.292 18.701 19.000 -0.012 0.000 0.794 493 A HN 0.460 nan 8.150 nan 0.000 0.465 494 G N -1.558 107.219 108.800 -0.038 0.000 2.141 494 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.231 494 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.231 494 G C 0.034 174.913 174.900 -0.035 0.000 0.984 494 G CA 0.082 45.161 45.100 -0.035 0.000 0.660 494 G HN 0.417 nan 8.290 nan 0.000 0.525 495 L N 1.773 122.973 121.223 -0.038 0.000 2.417 495 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 495 L C 1.741 178.576 176.870 -0.058 0.000 1.158 495 L CA -0.042 54.773 54.840 -0.041 0.000 0.819 495 L CB 0.378 42.415 42.059 -0.037 0.000 1.112 495 L HN 0.416 nan 8.230 nan 0.000 0.458 496 T N -1.322 113.193 114.554 -0.065 0.000 2.652 496 T HA 0.136 4.486 4.350 -0.001 0.000 0.319 496 T C 1.285 175.904 174.700 -0.136 0.000 1.029 496 T CA -0.532 61.519 62.100 -0.082 0.000 0.990 496 T CB 0.801 69.625 68.868 -0.074 0.000 1.098 496 T HN 0.500 nan 8.240 nan 0.000 0.520 497 L N 0.089 121.213 121.223 -0.164 0.000 2.093 497 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 497 L C 3.233 179.717 176.870 -0.643 0.000 1.085 497 L CA 1.540 56.199 54.840 -0.302 0.000 0.755 497 L CB -0.497 41.456 42.059 -0.177 0.000 0.904 497 L HN 0.844 nan 8.230 nan 0.000 0.435 498 Q N -0.318 119.259 119.800 -0.371 0.000 2.083 498 Q HA -0.233 4.107 4.340 -0.001 0.000 0.198 498 Q C 2.105 177.977 176.000 -0.213 0.000 0.969 498 Q CA 1.373 56.997 55.803 -0.299 0.000 0.838 498 Q CB 0.069 28.740 28.738 -0.111 0.000 0.900 498 Q HN 0.551 nan 8.270 nan 0.000 0.436 499 Q N -0.085 119.626 119.800 -0.148 0.000 2.170 499 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 499 Q C 2.110 178.072 176.000 -0.064 0.000 0.976 499 Q CA 1.400 57.158 55.803 -0.076 0.000 0.858 499 Q CB -0.004 28.701 28.738 -0.054 0.000 0.907 499 Q HN 0.496 nan 8.270 nan 0.000 0.433 500 Q N -0.164 119.563 119.800 -0.123 0.000 2.020 500 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 500 Q C 1.835 177.877 176.000 0.070 0.000 0.982 500 Q CA 1.594 57.370 55.803 -0.044 0.000 0.838 500 Q CB -0.175 28.526 28.738 -0.062 0.000 0.899 500 Q HN 0.645 nan 8.270 nan 0.000 0.423 501 H N 0.031 119.108 119.070 0.012 0.000 2.321 501 H HA -0.121 4.435 4.556 -0.001 0.000 0.300 501 H C 2.270 177.609 175.328 0.018 0.000 1.087 501 H CA 0.981 57.038 56.048 0.014 0.000 1.319 501 H CB 0.095 29.864 29.762 0.011 0.000 1.379 501 H HN 0.293 nan 8.280 nan 0.000 0.501 502 Q N 0.537 120.416 119.800 0.132 0.000 2.084 502 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 502 Q C 2.445 178.487 176.000 0.070 0.000 0.978 502 Q CA 1.067 56.919 55.803 0.081 0.000 0.844 502 Q CB -0.039 28.727 28.738 0.047 0.000 0.898 502 Q HN 0.368 nan 8.270 nan 0.000 0.426 503 R N 0.509 121.045 120.500 0.060 0.000 2.066 503 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 503 R C 2.304 178.645 176.300 0.069 0.000 1.131 503 R CA 0.997 57.132 56.100 0.059 0.000 0.955 503 R CB -0.309 30.017 30.300 0.043 0.000 0.851 503 R HN 0.209 nan 8.270 nan 0.000 0.432 504 L N 0.879 122.146 121.223 0.074 0.000 2.043 504 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 504 L C 2.209 179.121 176.870 0.069 0.000 1.075 504 L CA 2.298 57.180 54.840 0.071 0.000 0.752 504 L CB -0.672 41.436 42.059 0.081 0.000 0.891 504 L HN 0.285 nan 8.230 nan 0.000 0.432 505 A N -1.277 121.587 122.820 0.073 0.000 1.873 505 A HA -0.238 4.082 4.320 -0.001 0.000 0.215 505 A C 2.157 179.784 177.584 0.072 0.000 1.186 505 A CA 1.637 53.712 52.037 0.063 0.000 0.616 505 A CB -0.594 18.442 19.000 0.059 0.000 0.823 505 A HN 0.638 nan 8.150 nan 0.000 0.442 506 Q N -0.211 119.637 119.800 0.080 0.000 2.096 506 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 506 Q C 2.086 178.163 176.000 0.127 0.000 0.982 506 Q CA 1.676 57.537 55.803 0.096 0.000 0.850 506 Q CB -0.416 28.378 28.738 0.092 0.000 0.901 506 Q HN 0.679 nan 8.270 nan 0.000 0.422 507 L N 0.140 121.437 121.223 0.123 0.000 2.017 507 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 507 L C 2.331 179.287 176.870 0.142 0.000 1.073 507 L CA 0.985 55.917 54.840 0.153 0.000 0.745 507 L CB -0.505 41.614 42.059 0.101 0.000 0.894 507 L HN 0.280 nan 8.230 nan 0.000 0.432 508 L N -0.410 120.871 121.223 0.097 0.000 2.131 508 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 508 L C 2.528 179.442 176.870 0.073 0.000 1.092 508 L CA 1.108 55.995 54.840 0.078 0.000 0.759 508 L CB -0.449 41.644 42.059 0.056 0.000 0.903 508 L HN 0.323 nan 8.230 nan 0.000 0.435 509 L N -0.407 120.862 121.223 0.075 0.000 2.141 509 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 509 L C 2.443 179.366 176.870 0.089 0.000 1.094 509 L CA 1.129 55.997 54.840 0.047 0.000 0.763 509 L CB -0.329 41.767 42.059 0.061 0.000 0.908 509 L HN 0.239 nan 8.230 nan 0.000 0.437 510 I N -0.249 120.437 120.570 0.193 0.000 2.454 510 I HA -0.292 3.877 4.170 -0.001 0.000 0.254 510 I C 2.347 178.585 176.117 0.201 0.000 1.156 510 I CA 1.040 62.506 61.300 0.277 0.000 1.433 510 I CB -0.181 37.970 38.000 0.252 0.000 1.082 510 I HN 0.272 nan 8.210 nan 0.000 0.432 511 L N 0.422 121.730 121.223 0.142 0.000 2.131 511 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 511 L C 2.760 179.665 176.870 0.058 0.000 1.092 511 L CA 1.749 56.652 54.840 0.107 0.000 0.759 511 L CB -0.652 41.458 42.059 0.085 0.000 0.903 511 L HN 0.399 nan 8.230 nan 0.000 0.435 512 S N -1.995 113.697 115.700 -0.013 0.000 2.453 512 S HA -0.139 4.330 4.470 -0.001 0.000 0.231 512 S C 1.828 176.389 174.600 -0.065 0.000 1.005 512 S CA 0.393 58.554 58.200 -0.065 0.000 0.949 512 S CB -0.419 62.698 63.200 -0.137 0.000 0.774 512 S HN 0.456 nan 8.310 nan 0.000 0.510 513 H N 1.228 120.318 119.070 0.034 0.000 2.403 513 H HA 0.228 4.783 4.556 -0.001 0.000 0.298 513 H C 2.083 177.449 175.328 0.063 0.000 1.059 513 H CA 1.363 57.430 56.048 0.032 0.000 1.363 513 H CB -0.174 29.578 29.762 -0.016 0.000 1.410 513 H HN 0.441 nan 8.280 nan 0.000 0.528 514 I N 0.702 121.365 120.570 0.155 0.000 2.394 514 I HA -0.224 3.945 4.170 -0.001 0.000 0.251 514 I C 2.753 178.908 176.117 0.063 0.000 1.136 514 I CA 0.816 62.169 61.300 0.089 0.000 1.425 514 I CB -0.080 37.969 38.000 0.082 0.000 1.079 514 I HN 0.044 nan 8.210 nan 0.000 0.425 515 R N 0.729 121.270 120.500 0.069 0.000 2.081 515 R HA -0.241 4.098 4.340 -0.001 0.000 0.235 515 R C 2.348 178.683 176.300 0.058 0.000 1.131 515 R CA 1.859 57.986 56.100 0.045 0.000 0.960 515 R CB -0.781 29.547 30.300 0.047 0.000 0.856 515 R HN 0.385 nan 8.270 nan 0.000 0.436 516 H N -0.264 118.811 119.070 0.009 0.000 2.290 516 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 516 H C 1.830 177.165 175.328 0.012 0.000 1.087 516 H CA 2.673 58.731 56.048 0.017 0.000 1.291 516 H CB -0.127 29.657 29.762 0.037 0.000 1.369 516 H HN 0.179 nan 8.280 nan 0.000 0.492 517 M N -0.845 118.787 119.600 0.053 0.000 2.149 517 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 517 M C 2.633 178.879 176.300 -0.089 0.000 1.064 517 M CA 1.682 56.968 55.300 -0.023 0.000 1.102 517 M CB -0.332 32.278 32.600 0.016 0.000 1.369 517 M HN 0.299 nan 8.290 nan 0.000 0.408 518 S N 0.787 116.435 115.700 -0.088 0.000 2.356 518 S HA -0.149 4.321 4.470 -0.001 0.000 0.223 518 S C 1.683 176.196 174.600 -0.146 0.000 1.032 518 S CA 1.519 59.633 58.200 -0.144 0.000 1.005 518 S CB -0.296 62.821 63.200 -0.137 0.000 0.867 518 S HN 0.465 nan 8.310 nan 0.000 0.449 519 N N 1.270 119.899 118.700 -0.119 0.000 2.120 519 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 519 N C 1.702 177.145 175.510 -0.112 0.000 1.024 519 N CA 1.047 54.038 53.050 -0.098 0.000 0.852 519 N CB -0.321 38.106 38.487 -0.100 0.000 1.003 519 N HN 0.370 nan 8.380 nan 0.000 0.424 520 K N 0.708 121.005 120.400 -0.172 0.000 2.026 520 K HA -0.015 4.304 4.320 -0.001 0.000 0.208 520 K C 2.116 178.704 176.600 -0.019 0.000 1.048 520 K CA 0.993 57.217 56.287 -0.105 0.000 0.929 520 K CB -1.027 31.392 32.500 -0.136 0.000 0.713 520 K HN 0.249 nan 8.250 nan 0.000 0.439 521 G N 1.423 110.194 108.800 -0.048 0.000 2.442 521 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 521 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 521 G C 1.550 176.469 174.900 0.032 0.000 1.141 521 G CA 0.682 45.776 45.100 -0.011 0.000 0.763 521 G HN 0.114 nan 8.290 nan 0.000 0.554 522 M N 0.405 119.981 119.600 -0.041 0.000 2.099 522 M HA -0.006 4.474 4.480 -0.001 0.000 0.262 522 M C 2.407 178.760 176.300 0.089 0.000 1.067 522 M CA 1.186 56.472 55.300 -0.023 0.000 1.124 522 M CB -1.150 31.368 32.600 -0.136 0.000 1.353 522 M HN 0.356 nan 8.290 nan 0.000 0.410 523 E N -0.796 119.448 120.200 0.074 0.000 2.085 523 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 523 E C 2.117 178.818 176.600 0.169 0.000 0.994 523 E CA 1.174 57.643 56.400 0.115 0.000 0.801 523 E CB -0.352 29.389 29.700 0.069 0.000 0.743 523 E HN 0.518 nan 8.360 nan 0.000 0.453 524 H N 0.821 119.928 119.070 0.062 0.000 2.293 524 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 524 H C 2.319 177.692 175.328 0.075 0.000 1.082 524 H CA 1.414 57.495 56.048 0.055 0.000 1.308 524 H CB -0.125 29.655 29.762 0.030 0.000 1.375 524 H HN 0.138 nan 8.280 nan 0.000 0.495 525 L N 0.674 122.045 121.223 0.248 0.000 2.012 525 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 525 L C 2.500 179.441 176.870 0.118 0.000 1.073 525 L CA 1.967 56.928 54.840 0.201 0.000 0.748 525 L CB -1.316 40.894 42.059 0.252 0.000 0.891 525 L HN 0.283 nan 8.230 nan 0.000 0.431 526 Y N -0.068 120.255 120.300 0.038 0.000 2.224 526 Y HA -0.256 4.294 4.550 -0.001 0.000 0.289 526 Y C 2.798 178.686 175.900 -0.019 0.000 1.146 526 Y CA 1.887 60.000 58.100 0.021 0.000 1.182 526 Y CB -0.443 38.035 38.460 0.031 0.000 0.983 526 Y HN 0.483 nan 8.280 nan 0.000 0.524 527 S N -0.348 115.335 115.700 -0.029 0.000 2.368 527 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 527 S C 1.958 176.430 174.600 -0.214 0.000 1.029 527 S CA 1.378 59.497 58.200 -0.136 0.000 0.988 527 S CB -0.572 62.575 63.200 -0.090 0.000 0.838 527 S HN 0.390 nan 8.310 nan 0.000 0.462 528 M N 1.751 121.213 119.600 -0.231 0.000 2.267 528 M HA 0.027 4.506 4.480 -0.001 0.000 0.263 528 M C 2.197 178.409 176.300 -0.145 0.000 1.063 528 M CA 1.383 56.569 55.300 -0.191 0.000 1.090 528 M CB -1.128 31.372 32.600 -0.166 0.000 1.392 528 M HN 0.508 nan 8.290 nan 0.000 0.422 529 K N -0.353 119.942 120.400 -0.176 0.000 2.432 529 K HA -0.010 4.309 4.320 -0.001 0.000 0.196 529 K C 1.670 178.128 176.600 -0.237 0.000 1.038 529 K CA 0.806 56.983 56.287 -0.183 0.000 0.986 529 K CB 0.304 32.690 32.500 -0.191 0.000 0.782 529 K HN 0.140 nan 8.250 nan 0.000 0.485 530 S N 0.614 116.146 115.700 -0.280 0.000 2.439 530 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 530 S C 1.274 175.791 174.600 -0.139 0.000 1.029 530 S CA 0.561 58.622 58.200 -0.231 0.000 0.946 530 S CB 0.133 63.189 63.200 -0.240 0.000 0.797 530 S HN 0.278 nan 8.310 nan 0.000 0.504 531 K N 1.438 121.762 120.400 -0.126 0.000 2.486 531 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 531 K C -0.169 176.386 176.600 -0.075 0.000 1.033 531 K CA 0.095 56.328 56.287 -0.089 0.000 1.004 531 K CB 0.017 32.464 32.500 -0.088 0.000 0.798 531 K HN 0.143 nan 8.250 nan 0.000 0.495 532 N N 0.356 119.005 118.700 -0.085 0.000 2.783 532 N HA -0.121 4.618 4.740 -0.001 0.000 0.247 532 N C -0.034 175.444 175.510 -0.053 0.000 1.089 532 N CA 0.987 53.997 53.050 -0.068 0.000 0.690 532 N CB -1.291 37.161 38.487 -0.057 0.000 0.991 532 N HN 0.168 nan 8.380 nan 0.000 0.552 533 V N -3.395 116.489 119.914 -0.050 0.000 3.214 533 V HA 0.374 4.493 4.120 -0.001 0.000 0.330 533 V C 0.551 176.638 176.094 -0.010 0.000 1.403 533 V CA -0.162 62.121 62.300 -0.029 0.000 1.143 533 V CB 1.197 33.005 31.823 -0.026 0.000 1.098 533 V HN -0.020 nan 8.190 nan 0.000 0.463 534 V N 2.357 122.259 119.914 -0.019 0.000 2.378 534 V HA 0.497 4.617 4.120 -0.001 0.000 0.288 534 V C -2.154 173.911 176.094 -0.047 0.000 1.016 534 V CA -1.538 60.769 62.300 0.011 0.000 0.840 534 V CB 1.324 33.166 31.823 0.031 0.000 0.994 534 V HN 0.355 nan 8.190 nan 0.000 0.431 535 P HA 0.104 nan 4.420 nan 0.000 0.268 535 P C -0.261 176.801 177.300 -0.396 0.000 1.208 535 P CA -0.426 62.468 63.100 -0.343 0.000 0.777 535 P CB 0.295 31.618 31.700 -0.630 0.000 0.875 536 L N 0.494 121.516 121.223 -0.336 0.000 2.416 536 L HA 0.215 4.554 4.340 -0.001 0.000 0.243 536 L C -0.457 176.291 176.870 -0.202 0.000 1.373 536 L CA -0.340 54.378 54.840 -0.204 0.000 1.227 536 L CB -2.266 39.717 42.059 -0.127 0.000 1.428 536 L HN 0.162 nan 8.230 nan 0.000 0.425 537 Y N 0.696 120.985 120.300 -0.018 0.000 2.531 537 Y HA 0.106 4.656 4.550 -0.001 0.000 0.347 537 Y C 1.530 177.406 175.900 -0.041 0.000 1.024 537 Y CA 0.083 58.167 58.100 -0.027 0.000 1.306 537 Y CB 0.079 38.522 38.460 -0.029 0.000 1.149 537 Y HN 0.436 nan 8.280 nan 0.000 0.527 538 D N 1.766 122.228 120.400 0.103 0.000 2.126 538 D HA -0.243 4.397 4.640 -0.001 0.000 0.190 538 D C 2.086 178.390 176.300 0.007 0.000 1.001 538 D CA 1.558 55.581 54.000 0.039 0.000 0.841 538 D CB 0.025 40.841 40.800 0.026 0.000 0.949 538 D HN 0.515 nan 8.370 nan 0.000 0.446 539 L N 0.543 121.760 121.223 -0.010 0.000 2.005 539 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 539 L C 2.262 179.031 176.870 -0.168 0.000 1.072 539 L CA 1.152 55.942 54.840 -0.084 0.000 0.744 539 L CB -0.898 41.102 42.059 -0.097 0.000 0.895 539 L HN 0.016 nan 8.230 nan 0.000 0.433 540 L N -0.545 120.586 121.223 -0.154 0.000 1.990 540 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 540 L C 2.361 179.119 176.870 -0.187 0.000 1.072 540 L CA 1.988 56.675 54.840 -0.256 0.000 0.755 540 L CB -0.913 41.084 42.059 -0.103 0.000 0.889 540 L HN 0.303 nan 8.230 nan 0.000 0.432 541 L N -0.569 120.630 121.223 -0.039 0.000 2.043 541 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 541 L C 2.622 179.480 176.870 -0.021 0.000 1.075 541 L CA 1.852 56.692 54.840 -0.000 0.000 0.752 541 L CB -0.698 41.375 42.059 0.024 0.000 0.891 541 L HN 0.496 nan 8.230 nan 0.000 0.432 542 E N 0.196 120.363 120.200 -0.056 0.000 2.031 542 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 542 E C 2.378 178.934 176.600 -0.073 0.000 0.994 542 E CA 1.327 57.699 56.400 -0.046 0.000 0.800 542 E CB 0.043 29.711 29.700 -0.053 0.000 0.752 542 E HN 0.338 nan 8.360 nan 0.000 0.447 543 M N 0.313 119.774 119.600 -0.232 0.000 2.202 543 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 543 M C 2.405 178.669 176.300 -0.060 0.000 1.063 543 M CA 0.861 55.940 55.300 -0.368 0.000 1.097 543 M CB -0.664 31.225 32.600 -1.184 0.000 1.382 543 M HN 0.242 nan 8.290 nan 0.000 0.413 544 L N 0.628 121.842 121.223 -0.016 0.000 2.313 544 L HA -0.038 4.301 4.340 -0.001 0.000 0.214 544 L C 1.838 178.812 176.870 0.173 0.000 1.119 544 L CA 1.633 56.594 54.840 0.202 0.000 0.809 544 L CB -0.642 41.542 42.059 0.209 0.000 0.933 544 L HN 0.218 nan 8.230 nan 0.000 0.449 545 D N -0.602 119.875 120.400 0.128 0.000 2.323 545 D HA -0.052 4.587 4.640 -0.001 0.000 0.209 545 D C 1.945 178.336 176.300 0.153 0.000 0.973 545 D CA 0.822 54.903 54.000 0.134 0.000 0.874 545 D CB 0.584 41.443 40.800 0.099 0.000 0.930 545 D HN 0.423 nan 8.370 nan 0.000 0.521 546 A N 1.049 123.981 122.820 0.186 0.000 1.869 546 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 546 A C 1.331 179.076 177.584 0.268 0.000 1.203 546 A CA 1.169 53.343 52.037 0.229 0.000 0.638 546 A CB -1.021 18.164 19.000 0.310 0.000 0.831 546 A HN 0.448 nan 8.150 nan 0.000 0.450 547 H N 0.000 119.127 119.070 0.096 0.000 2.539 547 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 547 H CA 0.000 56.078 56.048 0.050 0.000 1.023 547 H CB 0.000 29.784 29.762 0.037 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496