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 1ye9_1_N DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.539 176.600 -0.101 0.000 0.988 309 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 309 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 310 L N 2.302 123.443 121.223 -0.136 0.000 2.633 310 L HA -0.013 4.326 4.340 -0.000 0.000 0.235 310 L C 2.629 179.432 176.870 -0.113 0.000 1.163 310 L CA 2.741 57.482 54.840 -0.164 0.000 0.859 310 L CB -0.799 41.082 42.059 -0.298 0.000 0.973 310 L HN 1.047 nan 8.230 nan 0.000 0.451 311 T N -3.250 111.252 114.554 -0.086 0.000 2.977 311 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 311 T C 1.748 176.426 174.700 -0.036 0.000 1.105 311 T CA 1.284 63.352 62.100 -0.054 0.000 1.116 311 T CB -0.137 68.709 68.868 -0.036 0.000 0.878 311 T HN 0.406 nan 8.240 nan 0.000 0.509 312 G N 0.260 109.036 108.800 -0.040 0.000 2.486 312 G HA2 0.213 4.173 3.960 -0.000 0.000 0.210 312 G HA3 0.213 4.173 3.960 -0.000 0.000 0.210 312 G C 1.939 176.822 174.900 -0.029 0.000 1.168 312 G CA 0.732 45.814 45.100 -0.029 0.000 0.820 312 G HN 0.689 nan 8.290 nan 0.000 0.544 313 R N 0.274 120.750 120.500 -0.040 0.000 2.075 313 R HA 0.016 4.355 4.340 -0.000 0.000 0.230 313 R C 0.948 177.241 176.300 -0.011 0.000 1.140 313 R CA 1.851 57.932 56.100 -0.031 0.000 0.928 313 R CB -1.051 29.219 30.300 -0.050 0.000 0.834 313 R HN 0.359 nan 8.270 nan 0.000 0.429 314 D N -0.882 119.513 120.400 -0.009 0.000 2.375 314 D HA 0.276 4.916 4.640 -0.000 0.000 0.259 314 D C -2.113 174.206 176.300 0.032 0.000 1.235 314 D CA -2.273 51.751 54.000 0.040 0.000 0.924 314 D CB 1.774 42.658 40.800 0.141 0.000 1.143 314 D HN 0.080 nan 8.370 nan 0.000 0.529 315 P HA -0.037 nan 4.420 nan 0.000 0.222 315 P C 0.292 177.593 177.300 0.001 0.000 1.147 315 P CA 0.721 63.816 63.100 -0.009 0.000 0.790 315 P CB 0.585 32.278 31.700 -0.012 0.000 0.780 316 D N -1.497 118.914 120.400 0.019 0.000 2.339 316 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 316 D C 1.539 177.879 176.300 0.068 0.000 1.050 316 D CA -0.225 53.789 54.000 0.023 0.000 0.856 316 D CB -0.601 40.189 40.800 -0.018 0.000 0.922 316 D HN 0.105 nan 8.370 nan 0.000 0.518 317 F N 2.107 122.015 119.950 -0.070 0.000 2.063 317 F HA -0.367 4.160 4.527 -0.000 0.000 0.297 317 F C 2.171 178.016 175.800 0.074 0.000 1.099 317 F CA 2.076 60.054 58.000 -0.036 0.000 1.220 317 F CB -0.175 38.767 39.000 -0.097 0.000 0.972 317 F HN 0.129 nan 8.300 nan 0.000 0.487 318 H N -1.321 117.838 119.070 0.148 0.000 2.321 318 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 318 H C 2.405 177.738 175.328 0.008 0.000 1.087 318 H CA 1.070 57.153 56.048 0.058 0.000 1.319 318 H CB -0.281 29.561 29.762 0.134 0.000 1.379 318 H HN 0.196 nan 8.280 nan 0.000 0.501 319 R N 1.201 121.809 120.500 0.181 0.000 2.117 319 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 319 R C 2.461 178.832 176.300 0.118 0.000 1.143 319 R CA 1.692 57.885 56.100 0.154 0.000 0.968 319 R CB -0.073 30.299 30.300 0.119 0.000 0.863 319 R HN 0.245 nan 8.270 nan 0.000 0.444 320 R N 0.164 120.671 120.500 0.011 0.000 2.062 320 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 320 R C 1.945 178.220 176.300 -0.041 0.000 1.125 320 R CA 1.308 57.388 56.100 -0.033 0.000 0.966 320 R CB -0.142 30.099 30.300 -0.098 0.000 0.861 320 R HN 0.265 nan 8.270 nan 0.000 0.433 321 E N 0.712 120.782 120.200 -0.217 0.000 2.085 321 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 321 E C 2.013 178.604 176.600 -0.014 0.000 0.994 321 E CA 1.365 57.635 56.400 -0.217 0.000 0.801 321 E CB -0.115 29.348 29.700 -0.395 0.000 0.743 321 E HN 0.223 nan 8.360 nan 0.000 0.453 322 L N 0.897 122.153 121.223 0.054 0.000 1.994 322 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 322 L C 2.177 179.145 176.870 0.163 0.000 1.071 322 L CA 1.860 56.766 54.840 0.110 0.000 0.745 322 L CB -0.952 41.188 42.059 0.134 0.000 0.892 322 L HN 0.323 nan 8.230 nan 0.000 0.431 323 W N 0.875 122.192 121.300 0.029 0.000 2.318 323 W HA -0.255 4.405 4.660 -0.000 0.000 0.313 323 W C 2.195 178.737 176.519 0.038 0.000 1.221 323 W CA 2.318 59.690 57.345 0.044 0.000 1.266 323 W CB -0.195 29.291 29.460 0.045 0.000 1.150 323 W HN 0.379 nan 8.180 nan 0.000 0.496 324 E N -0.195 120.199 120.200 0.322 0.000 2.158 324 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 324 E C 2.432 179.094 176.600 0.103 0.000 0.982 324 E CA 0.965 57.501 56.400 0.227 0.000 0.823 324 E CB -0.297 29.495 29.700 0.152 0.000 0.766 324 E HN 0.188 nan 8.360 nan 0.000 0.468 325 A N 1.174 124.038 122.820 0.074 0.000 1.865 325 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 325 A C 2.139 179.765 177.584 0.070 0.000 1.191 325 A CA 1.294 53.361 52.037 0.049 0.000 0.623 325 A CB -0.676 18.352 19.000 0.047 0.000 0.826 325 A HN 0.185 nan 8.150 nan 0.000 0.444 326 I N -0.803 119.813 120.570 0.076 0.000 2.179 326 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 326 I C 2.615 178.799 176.117 0.112 0.000 1.088 326 I CA 1.339 62.719 61.300 0.133 0.000 1.357 326 I CB -0.397 37.573 38.000 -0.051 0.000 1.051 326 I HN 0.279 nan 8.210 nan 0.000 0.409 327 E N 1.068 121.255 120.200 -0.021 0.000 2.035 327 E HA -0.293 4.057 4.350 -0.000 0.000 0.204 327 E C 2.275 178.902 176.600 0.045 0.000 1.025 327 E CA 1.982 58.391 56.400 0.015 0.000 0.835 327 E CB -0.567 29.179 29.700 0.078 0.000 0.764 327 E HN 0.502 nan 8.360 nan 0.000 0.457 328 A N -1.019 121.819 122.820 0.030 0.000 2.024 328 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 328 A C 1.912 179.448 177.584 -0.081 0.000 1.164 328 A CA 2.548 54.579 52.037 -0.010 0.000 0.643 328 A CB -0.330 18.664 19.000 -0.011 0.000 0.806 328 A HN 0.451 nan 8.150 nan 0.000 0.451 329 G N -1.037 107.680 108.800 -0.138 0.000 2.316 329 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.203 329 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.203 329 G C -0.333 174.095 174.900 -0.787 0.000 0.999 329 G CA 0.104 44.900 45.100 -0.507 0.000 0.649 329 G HN 0.554 nan 8.290 nan 0.000 0.489 330 D N 1.840 122.035 120.400 -0.341 0.000 2.416 330 D HA 0.306 4.946 4.640 -0.000 0.000 0.240 330 D C 0.157 176.420 176.300 -0.061 0.000 1.250 330 D CA 0.051 53.905 54.000 -0.243 0.000 0.967 330 D CB -0.406 40.326 40.800 -0.114 0.000 1.059 330 D HN 0.365 nan 8.370 nan 0.000 0.512 331 F N 2.022 121.945 119.950 -0.044 0.000 2.472 331 F HA 0.173 4.700 4.527 -0.000 0.000 0.364 331 F C -1.427 174.336 175.800 -0.061 0.000 1.090 331 F CA -2.257 55.717 58.000 -0.044 0.000 1.188 331 F CB 0.364 39.342 39.000 -0.038 0.000 1.105 331 F HN -0.048 nan 8.300 nan 0.000 0.536 332 P HA 0.019 nan 4.420 nan 0.000 0.264 332 P C -0.980 176.246 177.300 -0.123 0.000 1.193 332 P CA 0.318 63.393 63.100 -0.042 0.000 0.763 332 P CB 0.506 32.237 31.700 0.053 0.000 0.810 333 E N 2.144 122.149 120.200 -0.326 0.000 2.227 333 E HA 0.473 4.823 4.350 -0.000 0.000 0.268 333 E C -1.005 175.256 176.600 -0.565 0.000 0.907 333 E CA -0.595 55.653 56.400 -0.252 0.000 0.786 333 E CB 1.442 31.075 29.700 -0.113 0.000 1.191 333 E HN 0.381 nan 8.360 nan 0.000 0.411 334 Y N 0.162 120.467 120.300 0.007 0.000 2.492 334 Y HA 0.243 4.793 4.550 -0.000 0.000 0.346 334 Y C -0.277 175.618 175.900 -0.008 0.000 0.997 334 Y CA -0.871 57.229 58.100 -0.000 0.000 1.025 334 Y CB 2.052 40.511 38.460 -0.001 0.000 1.263 334 Y HN 0.440 nan 8.280 nan 0.000 0.454 335 E N 2.693 122.973 120.200 0.133 0.000 2.156 335 E HA 0.398 4.748 4.350 -0.000 0.000 0.279 335 E C -1.555 175.074 176.600 0.048 0.000 0.965 335 E CA -0.974 55.459 56.400 0.056 0.000 0.789 335 E CB 1.157 30.869 29.700 0.019 0.000 1.098 335 E HN 0.584 nan 8.360 nan 0.000 0.397 336 L N 4.406 125.630 121.223 0.002 0.000 2.281 336 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 336 L C -0.262 176.531 176.870 -0.128 0.000 1.074 336 L CA 0.268 55.093 54.840 -0.026 0.000 0.817 336 L CB 0.987 43.027 42.059 -0.032 0.000 1.168 336 L HN 0.516 nan 8.230 nan 0.000 0.434 337 G N 4.651 113.417 108.800 -0.057 0.000 2.571 337 G HA2 0.542 4.502 3.960 -0.000 0.000 0.304 337 G HA3 0.542 4.502 3.960 -0.000 0.000 0.304 337 G C -1.451 173.526 174.900 0.129 0.000 1.314 337 G CA -0.534 44.514 45.100 -0.087 0.000 0.975 337 G HN 0.479 nan 8.290 nan 0.000 0.485 338 F N 0.234 120.187 119.950 0.005 0.000 2.480 338 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 338 F C 0.601 176.404 175.800 0.005 0.000 1.091 338 F CA -1.017 56.983 58.000 -0.000 0.000 0.972 338 F CB 2.277 41.274 39.000 -0.005 0.000 1.150 338 F HN 0.112 nan 8.300 nan 0.000 0.467 339 Q N 3.966 123.882 119.800 0.193 0.000 2.274 339 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 339 Q C -1.090 174.957 176.000 0.079 0.000 0.927 339 Q CA -0.453 55.416 55.803 0.110 0.000 0.939 339 Q CB 2.073 30.849 28.738 0.064 0.000 1.201 339 Q HN 0.529 nan 8.270 nan 0.000 0.426 340 L N 4.344 125.618 121.223 0.085 0.000 2.333 340 L HA 0.597 4.936 4.340 -0.000 0.000 0.280 340 L C -0.671 176.227 176.870 0.047 0.000 1.004 340 L CA -0.594 54.278 54.840 0.053 0.000 0.820 340 L CB 1.359 43.466 42.059 0.081 0.000 1.247 340 L HN 0.531 nan 8.230 nan 0.000 0.416 341 I N 3.940 124.520 120.570 0.017 0.000 2.468 341 I HA 0.346 4.516 4.170 -0.000 0.000 0.284 341 I C -2.134 173.991 176.117 0.014 0.000 1.038 341 I CA -1.535 59.789 61.300 0.040 0.000 1.083 341 I CB 1.970 39.979 38.000 0.016 0.000 1.223 341 I HN 0.376 nan 8.210 nan 0.000 0.443 342 P HA 0.079 nan 4.420 nan 0.000 0.269 342 P C 0.822 178.124 177.300 0.004 0.000 1.209 342 P CA -0.252 62.854 63.100 0.010 0.000 0.776 342 P CB 0.870 32.584 31.700 0.023 0.000 0.876 343 E N 2.187 122.382 120.200 -0.009 0.000 2.086 343 E HA -0.317 4.033 4.350 -0.000 0.000 0.200 343 E C 1.520 178.126 176.600 0.009 0.000 1.012 343 E CA 1.770 58.167 56.400 -0.005 0.000 0.812 343 E CB -0.060 29.657 29.700 0.029 0.000 0.743 343 E HN 0.621 nan 8.360 nan 0.000 0.453 344 E N 0.088 120.311 120.200 0.037 0.000 2.268 344 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 344 E C 0.696 177.335 176.600 0.065 0.000 0.995 344 E CA 1.223 57.662 56.400 0.065 0.000 0.836 344 E CB -0.125 29.615 29.700 0.065 0.000 0.763 344 E HN 0.304 nan 8.360 nan 0.000 0.491 345 D N 1.629 122.058 120.400 0.050 0.000 2.371 345 D HA -0.080 4.560 4.640 -0.000 0.000 0.234 345 D C 1.421 177.760 176.300 0.066 0.000 1.049 345 D CA 0.319 54.364 54.000 0.074 0.000 0.907 345 D CB -0.142 40.731 40.800 0.121 0.000 0.891 345 D HN 0.480 nan 8.370 nan 0.000 0.531 346 E N -0.292 119.850 120.200 -0.098 0.000 2.169 346 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 346 E C 0.563 176.868 176.600 -0.493 0.000 1.016 346 E CA 1.155 57.302 56.400 -0.421 0.000 0.817 346 E CB -0.016 29.198 29.700 -0.810 0.000 0.736 346 E HN 0.323 nan 8.360 nan 0.000 0.462 347 F N -0.824 119.184 119.950 0.097 0.000 2.661 347 F HA 0.283 4.810 4.527 -0.000 0.000 0.306 347 F C 1.008 176.829 175.800 0.034 0.000 1.094 347 F CA -0.294 57.746 58.000 0.066 0.000 1.254 347 F CB 0.649 39.672 39.000 0.039 0.000 1.040 347 F HN -0.240 nan 8.300 nan 0.000 0.562 348 K N 0.544 121.019 120.400 0.124 0.000 2.627 348 K HA 0.186 4.506 4.320 -0.000 0.000 0.212 348 K C -0.734 175.642 176.600 -0.373 0.000 1.041 348 K CA 0.147 56.365 56.287 -0.116 0.000 1.205 348 K CB -0.018 32.342 32.500 -0.234 0.000 0.936 348 K HN 0.099 nan 8.250 nan 0.000 0.489 349 F N -0.917 118.923 119.950 -0.184 0.000 2.579 349 F HA 0.154 4.681 4.527 -0.000 0.000 0.324 349 F C 1.157 176.773 175.800 -0.306 0.000 1.058 349 F CA -1.136 56.649 58.000 -0.358 0.000 0.944 349 F CB 1.348 39.845 39.000 -0.838 0.000 1.245 349 F HN -0.167 nan 8.300 nan 0.000 0.477 350 D N 0.617 121.015 120.400 -0.003 0.000 2.311 350 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 350 D C -0.309 176.112 176.300 0.202 0.000 0.972 350 D CA 1.581 55.675 54.000 0.157 0.000 0.887 350 D CB -0.113 40.898 40.800 0.352 0.000 0.915 350 D HN 0.269 nan 8.370 nan 0.000 0.497 351 F N -2.028 118.029 119.950 0.178 0.000 2.754 351 F HA 0.453 4.980 4.527 -0.000 0.000 0.320 351 F C -0.866 174.957 175.800 0.038 0.000 1.156 351 F CA -1.628 56.407 58.000 0.059 0.000 0.950 351 F CB 0.760 39.743 39.000 -0.029 0.000 1.388 351 F HN -0.432 nan 8.300 nan 0.000 0.485 352 D N 1.534 122.073 120.400 0.232 0.000 2.317 352 D HA 0.283 4.923 4.640 -0.000 0.000 0.234 352 D C 1.058 177.408 176.300 0.084 0.000 1.112 352 D CA -0.215 53.843 54.000 0.097 0.000 0.840 352 D CB 1.372 42.256 40.800 0.140 0.000 1.078 352 D HN 0.724 nan 8.370 nan 0.000 0.486 353 L N 3.263 124.473 121.223 -0.022 0.000 2.137 353 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 353 L C 1.911 178.768 176.870 -0.022 0.000 1.085 353 L CA 0.951 55.773 54.840 -0.031 0.000 0.760 353 L CB -0.211 41.753 42.059 -0.158 0.000 0.893 353 L HN 0.513 nan 8.230 nan 0.000 0.434 354 L N -0.725 120.506 121.223 0.013 0.000 2.627 354 L HA 0.021 4.361 4.340 -0.000 0.000 0.233 354 L C 0.417 177.282 176.870 -0.009 0.000 1.144 354 L CA -0.172 54.718 54.840 0.083 0.000 0.892 354 L CB -0.442 41.764 42.059 0.245 0.000 1.039 354 L HN 0.122 nan 8.230 nan 0.000 0.442 355 D N 1.403 121.573 120.400 -0.384 0.000 2.347 355 D HA 0.129 4.769 4.640 -0.000 0.000 0.235 355 D C -1.479 174.612 176.300 -0.348 0.000 1.149 355 D CA -2.393 51.112 54.000 -0.825 0.000 0.850 355 D CB 1.513 41.478 40.800 -1.392 0.000 1.061 355 D HN -0.113 nan 8.370 nan 0.000 0.487 356 P HA -0.063 nan 4.420 nan 0.000 0.233 356 P C 0.791 178.004 177.300 -0.146 0.000 1.167 356 P CA 0.707 63.739 63.100 -0.113 0.000 0.770 356 P CB -0.079 31.602 31.700 -0.032 0.000 0.837 357 T N -3.445 110.996 114.554 -0.188 0.000 3.169 357 T HA 0.124 4.473 4.350 -0.000 0.000 0.250 357 T C 0.649 175.191 174.700 -0.265 0.000 1.111 357 T CA -0.117 61.874 62.100 -0.182 0.000 1.010 357 T CB -0.319 68.459 68.868 -0.149 0.000 0.984 357 T HN 0.067 nan 8.240 nan 0.000 0.537 358 K N 1.699 121.885 120.400 -0.357 0.000 2.318 358 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 358 K C -0.800 175.588 176.600 -0.354 0.000 0.942 358 K CA -1.068 54.889 56.287 -0.550 0.000 0.808 358 K CB 2.579 34.502 32.500 -0.961 0.000 1.189 358 K HN 0.223 nan 8.250 nan 0.000 0.428 359 L N -0.779 120.333 121.223 -0.185 0.000 2.334 359 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 359 L C -0.357 176.406 176.870 -0.178 0.000 1.036 359 L CA -0.538 54.223 54.840 -0.132 0.000 0.807 359 L CB 0.599 42.633 42.059 -0.041 0.000 1.231 359 L HN 0.504 nan 8.230 nan 0.000 0.438 360 I N 4.435 124.970 120.570 -0.058 0.000 2.347 360 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 360 I C -1.815 174.354 176.117 0.087 0.000 1.090 360 I CA -1.466 59.880 61.300 0.076 0.000 1.314 360 I CB 0.331 38.351 38.000 0.033 0.000 1.423 360 I HN 0.535 nan 8.210 nan 0.000 0.503 361 P HA 0.006 nan 4.420 nan 0.000 0.265 361 P C 0.227 177.595 177.300 0.113 0.000 1.193 361 P CA 0.075 63.235 63.100 0.099 0.000 0.765 361 P CB 0.649 32.419 31.700 0.116 0.000 0.823 362 E N 2.442 122.689 120.200 0.079 0.000 2.150 362 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 362 E C 1.524 178.171 176.600 0.079 0.000 0.985 362 E CA 0.951 57.396 56.400 0.075 0.000 0.814 362 E CB 0.005 29.738 29.700 0.056 0.000 0.752 362 E HN 0.617 nan 8.360 nan 0.000 0.466 363 E N 1.254 121.499 120.200 0.074 0.000 2.268 363 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 363 E C 2.064 178.715 176.600 0.085 0.000 0.995 363 E CA 0.679 57.119 56.400 0.067 0.000 0.836 363 E CB -0.302 29.430 29.700 0.053 0.000 0.763 363 E HN 0.321 nan 8.360 nan 0.000 0.491 364 L N 0.534 121.833 121.223 0.127 0.000 2.102 364 L HA 0.034 4.374 4.340 -0.000 0.000 0.202 364 L C 0.689 177.663 176.870 0.173 0.000 1.076 364 L CA 0.548 55.484 54.840 0.160 0.000 0.761 364 L CB 0.417 42.633 42.059 0.263 0.000 0.921 364 L HN -0.116 nan 8.230 nan 0.000 0.444 365 V N 0.943 120.969 119.914 0.187 0.000 2.357 365 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 365 V C -2.368 173.791 176.094 0.107 0.000 1.015 365 V CA -1.713 60.680 62.300 0.155 0.000 0.827 365 V CB 0.831 32.756 31.823 0.170 0.000 1.018 365 V HN -0.005 nan 8.190 nan 0.000 0.432 366 P HA 0.144 nan 4.420 nan 0.000 0.272 366 P C -0.203 177.138 177.300 0.068 0.000 1.223 366 P CA -0.005 63.136 63.100 0.067 0.000 0.784 366 P CB 1.147 32.878 31.700 0.053 0.000 0.923 367 V N 3.679 123.628 119.914 0.059 0.000 2.405 367 V HA 0.055 4.175 4.120 -0.000 0.000 0.264 367 V C 0.890 177.009 176.094 0.042 0.000 1.048 367 V CA 0.272 62.608 62.300 0.061 0.000 0.966 367 V CB -0.305 31.550 31.823 0.053 0.000 1.015 367 V HN 0.498 nan 8.190 nan 0.000 0.477 368 Q N 4.434 124.262 119.800 0.046 0.000 2.337 368 Q HA 0.326 4.666 4.340 -0.000 0.000 0.255 368 Q C 0.141 176.106 176.000 -0.058 0.000 0.997 368 Q CA -0.641 55.165 55.803 0.006 0.000 0.925 368 Q CB 0.685 29.436 28.738 0.021 0.000 1.212 368 Q HN 0.752 nan 8.270 nan 0.000 0.436 369 R N 1.303 121.771 120.500 -0.054 0.000 2.494 369 R HA -0.042 4.298 4.340 -0.000 0.000 0.291 369 R C -0.042 176.171 176.300 -0.145 0.000 0.953 369 R CA 0.020 56.071 56.100 -0.081 0.000 1.098 369 R CB 0.098 30.369 30.300 -0.048 0.000 0.911 369 R HN 0.380 nan 8.270 nan 0.000 0.407 370 V N 1.222 121.004 119.914 -0.219 0.000 3.350 370 V HA 0.399 4.519 4.120 -0.000 0.000 0.246 370 V C 0.665 176.631 176.094 -0.213 0.000 1.363 370 V CA 1.054 63.165 62.300 -0.315 0.000 1.162 370 V CB 1.072 32.455 31.823 -0.734 0.000 0.947 370 V HN 1.041 nan 8.190 nan 0.000 0.454 371 G N -0.266 108.442 108.800 -0.153 0.000 2.506 371 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 371 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 371 G C -1.845 173.034 174.900 -0.035 0.000 1.425 371 G CA -0.538 44.514 45.100 -0.080 0.000 0.788 371 G HN 0.011 nan 8.290 nan 0.000 0.490 372 K N -0.273 120.121 120.400 -0.010 0.000 2.259 372 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 372 K C -0.585 176.038 176.600 0.039 0.000 0.936 372 K CA -0.822 55.476 56.287 0.018 0.000 0.810 372 K CB 1.884 34.391 32.500 0.010 0.000 1.143 372 K HN 0.647 nan 8.250 nan 0.000 0.427 373 M N 3.922 123.570 119.600 0.081 0.000 2.464 373 M HA 0.461 4.941 4.480 -0.000 0.000 0.308 373 M C -1.856 174.516 176.300 0.120 0.000 1.127 373 M CA -0.706 54.649 55.300 0.093 0.000 0.913 373 M CB 1.975 34.639 32.600 0.105 0.000 1.689 373 M HN 0.316 nan 8.290 nan 0.000 0.445 374 V N 4.792 124.750 119.914 0.073 0.000 2.577 374 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 374 V C -1.064 175.029 176.094 -0.002 0.000 1.042 374 V CA -0.776 61.558 62.300 0.057 0.000 0.872 374 V CB 1.618 33.462 31.823 0.035 0.000 0.998 374 V HN 0.723 nan 8.190 nan 0.000 0.423 375 L N 5.529 126.761 121.223 0.016 0.000 2.255 375 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 375 L C 0.779 177.484 176.870 -0.276 0.000 1.046 375 L CA 0.210 55.012 54.840 -0.063 0.000 0.816 375 L CB 0.910 42.997 42.059 0.047 0.000 1.197 375 L HN 0.900 nan 8.230 nan 0.000 0.427 376 N N 1.955 120.367 118.700 -0.480 0.000 2.159 376 N HA 0.120 4.860 4.740 -0.000 0.000 0.217 376 N C 0.185 175.307 175.510 -0.647 0.000 1.223 376 N CA -0.248 52.175 53.050 -1.044 0.000 0.896 376 N CB 0.642 38.409 38.487 -1.201 0.000 1.064 376 N HN 0.413 nan 8.380 nan 0.000 0.518 377 R N 0.395 120.672 120.500 -0.371 0.000 2.510 377 R HA 0.322 4.662 4.340 -0.000 0.000 0.287 377 R C -1.309 174.825 176.300 -0.277 0.000 1.084 377 R CA -0.559 55.371 56.100 -0.284 0.000 0.934 377 R CB 0.862 31.036 30.300 -0.210 0.000 1.201 377 R HN 0.007 nan 8.270 nan 0.000 0.431 378 N N 4.145 122.601 118.700 -0.407 0.000 2.482 378 N HA 0.181 4.921 4.740 -0.000 0.000 0.260 378 N C -2.091 173.248 175.510 -0.285 0.000 1.236 378 N CA -0.844 51.878 53.050 -0.548 0.000 0.938 378 N CB 0.586 38.210 38.487 -1.438 0.000 1.128 378 N HN 0.442 nan 8.380 nan 0.000 0.448 379 P HA 0.065 nan 4.420 nan 0.000 0.272 379 P C -0.028 177.351 177.300 0.131 0.000 1.248 379 P CA -0.063 63.060 63.100 0.039 0.000 0.799 379 P CB 1.097 32.864 31.700 0.111 0.000 0.997 380 D N -1.332 119.146 120.400 0.130 0.000 2.369 380 D HA 0.001 4.641 4.640 -0.000 0.000 0.231 380 D C 0.493 176.922 176.300 0.215 0.000 0.967 380 D CA 1.033 55.130 54.000 0.162 0.000 0.905 380 D CB 0.126 40.983 40.800 0.096 0.000 1.044 380 D HN 0.367 nan 8.370 nan 0.000 0.487 381 N N 0.187 118.998 118.700 0.185 0.000 2.442 381 N HA 0.022 4.762 4.740 -0.000 0.000 0.274 381 N C 0.236 175.901 175.510 0.258 0.000 1.002 381 N CA -0.318 52.864 53.050 0.219 0.000 0.910 381 N CB 1.476 40.073 38.487 0.184 0.000 1.244 381 N HN -0.149 nan 8.380 nan 0.000 0.492 382 F N 4.591 124.645 119.950 0.173 0.000 2.043 382 F HA -0.213 4.313 4.527 -0.000 0.000 0.297 382 F C 1.763 177.663 175.800 0.167 0.000 1.121 382 F CA 1.685 59.786 58.000 0.168 0.000 1.199 382 F CB -0.259 38.823 39.000 0.136 0.000 0.968 382 F HN 0.624 nan 8.300 nan 0.000 0.478 383 F N 0.854 121.005 119.950 0.336 0.000 2.046 383 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 383 F C 2.381 178.215 175.800 0.057 0.000 1.123 383 F CA 2.029 60.149 58.000 0.200 0.000 1.199 383 F CB -0.965 38.135 39.000 0.168 0.000 0.972 383 F HN 0.025 nan 8.300 nan 0.000 0.474 384 A N -0.584 122.318 122.820 0.136 0.000 1.948 384 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 384 A C 2.071 179.571 177.584 -0.141 0.000 1.177 384 A CA 2.285 54.311 52.037 -0.019 0.000 0.636 384 A CB -0.693 18.373 19.000 0.110 0.000 0.815 384 A HN 0.656 nan 8.150 nan 0.000 0.449 385 E N -2.023 118.103 120.200 -0.122 0.000 2.228 385 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 385 E C 1.890 178.369 176.600 -0.202 0.000 0.909 385 E CA 0.197 56.520 56.400 -0.129 0.000 0.911 385 E CB -0.066 29.598 29.700 -0.061 0.000 0.887 385 E HN 0.540 nan 8.360 nan 0.000 0.481 386 N N 1.397 119.895 118.700 -0.336 0.000 2.202 386 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 386 N C 1.786 177.072 175.510 -0.374 0.000 1.054 386 N CA 1.381 54.150 53.050 -0.468 0.000 0.877 386 N CB -0.143 37.657 38.487 -1.145 0.000 1.057 386 N HN -0.105 nan 8.380 nan 0.000 0.456 387 E N 0.858 120.798 120.200 -0.433 0.000 2.108 387 E HA -0.205 4.145 4.350 -0.000 0.000 0.203 387 E C 1.800 178.242 176.600 -0.264 0.000 1.022 387 E CA 1.796 58.059 56.400 -0.229 0.000 0.823 387 E CB -0.257 29.382 29.700 -0.102 0.000 0.744 387 E HN 0.527 nan 8.360 nan 0.000 0.456 388 Q N -0.420 119.143 119.800 -0.396 0.000 2.451 388 Q HA 0.192 4.532 4.340 -0.000 0.000 0.206 388 Q C 0.204 176.102 176.000 -0.169 0.000 0.947 388 Q CA 0.297 55.922 55.803 -0.297 0.000 0.937 388 Q CB 0.220 28.751 28.738 -0.345 0.000 1.025 388 Q HN 0.256 nan 8.270 nan 0.000 0.511 389 A N 1.304 124.030 122.820 -0.157 0.000 2.540 389 A HA 0.370 4.689 4.320 -0.000 0.000 0.239 389 A C -0.031 177.467 177.584 -0.143 0.000 1.061 389 A CA 0.293 52.217 52.037 -0.188 0.000 0.758 389 A CB 0.170 19.060 19.000 -0.184 0.000 0.991 389 A HN 0.288 nan 8.150 nan 0.000 0.502 390 A N 2.889 125.576 122.820 -0.222 0.000 2.277 390 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 390 A C -0.605 176.890 177.584 -0.148 0.000 1.339 390 A CA -0.439 51.546 52.037 -0.086 0.000 0.875 390 A CB -0.038 18.961 19.000 -0.001 0.000 1.158 390 A HN 0.636 nan 8.150 nan 0.000 0.514 391 F N 0.957 120.971 119.950 0.106 0.000 2.422 391 F HA 0.610 5.137 4.527 -0.000 0.000 0.333 391 F C 0.443 176.302 175.800 0.099 0.000 1.095 391 F CA -0.098 57.964 58.000 0.104 0.000 1.038 391 F CB 1.658 40.680 39.000 0.036 0.000 1.156 391 F HN 0.734 nan 8.300 nan 0.000 0.483 392 H N 3.217 122.279 119.070 -0.014 0.000 3.099 392 H HA 0.264 4.820 4.556 -0.000 0.000 0.342 392 H C -2.364 172.717 175.328 -0.412 0.000 1.054 392 H CA -1.622 54.182 56.048 -0.407 0.000 1.328 392 H CB 2.548 31.989 29.762 -0.536 0.000 1.876 392 H HN 0.208 nan 8.280 nan 0.000 0.495 393 P HA 0.015 nan 4.420 nan 0.000 0.230 393 P C 1.052 178.241 177.300 -0.185 0.000 1.158 393 P CA 1.197 64.020 63.100 -0.462 0.000 0.769 393 P CB 0.190 31.578 31.700 -0.520 0.000 0.807 394 G N -1.382 107.243 108.800 -0.293 0.000 2.920 394 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.208 394 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.208 394 G C 0.209 175.335 174.900 0.376 0.000 1.159 394 G CA -0.111 45.140 45.100 0.252 0.000 0.784 394 G HN 0.414 nan 8.290 nan 0.000 0.535 395 H N 0.839 120.061 119.070 0.254 0.000 2.982 395 H HA 0.352 4.908 4.556 -0.000 0.000 0.261 395 H C 0.694 176.044 175.328 0.037 0.000 1.603 395 H CA -0.758 55.360 56.048 0.116 0.000 1.398 395 H CB 0.189 30.011 29.762 0.100 0.000 1.693 395 H HN 0.379 nan 8.280 nan 0.000 0.535 396 I N -0.418 120.209 120.570 0.096 0.000 3.573 396 I HA 0.724 4.894 4.170 -0.000 0.000 0.285 396 I C -0.365 175.731 176.117 -0.034 0.000 1.203 396 I CA -1.329 59.963 61.300 -0.014 0.000 1.033 396 I CB 1.834 39.747 38.000 -0.145 0.000 1.348 396 I HN 0.119 nan 8.210 nan 0.000 0.525 397 V N -3.323 116.613 119.914 0.036 0.000 3.147 397 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 397 V C -2.897 173.357 176.094 0.267 0.000 1.209 397 V CA -2.260 60.111 62.300 0.118 0.000 1.023 397 V CB 0.875 32.739 31.823 0.069 0.000 1.059 397 V HN 0.629 nan 8.190 nan 0.000 0.435 398 P HA 0.350 nan 4.420 nan 0.000 0.263 398 P C 0.992 178.321 177.300 0.048 0.000 1.175 398 P CA 2.072 65.265 63.100 0.155 0.000 0.761 398 P CB 0.620 32.376 31.700 0.093 0.000 0.794 399 G N 1.672 110.451 108.800 -0.034 0.000 2.339 399 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 399 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 399 G C -0.172 174.687 174.900 -0.068 0.000 1.015 399 G CA -0.404 44.669 45.100 -0.046 0.000 0.635 399 G HN 0.455 nan 8.290 nan 0.000 0.499 400 L N 0.525 121.728 121.223 -0.033 0.000 2.358 400 L HA 0.884 5.224 4.340 -0.000 0.000 0.268 400 L C -0.231 176.582 176.870 -0.094 0.000 1.032 400 L CA -0.885 53.903 54.840 -0.086 0.000 0.805 400 L CB 1.681 43.691 42.059 -0.082 0.000 1.253 400 L HN 0.184 nan 8.230 nan 0.000 0.452 401 D N -0.733 119.539 120.400 -0.212 0.000 2.694 401 D HA 0.377 5.016 4.640 -0.000 0.000 0.260 401 D C -1.184 174.926 176.300 -0.316 0.000 1.250 401 D CA -0.385 53.441 54.000 -0.289 0.000 0.763 401 D CB 1.603 42.353 40.800 -0.083 0.000 1.311 401 D HN 0.086 nan 8.370 nan 0.000 0.420 402 F N 0.019 120.033 119.950 0.105 0.000 2.321 402 F HA 0.613 5.140 4.527 -0.000 0.000 0.318 402 F C 1.463 177.299 175.800 0.061 0.000 1.129 402 F CA -0.255 57.782 58.000 0.061 0.000 1.074 402 F CB 0.964 40.005 39.000 0.068 0.000 1.432 402 F HN 0.205 nan 8.300 nan 0.000 0.502 403 T N -3.161 111.567 114.554 0.290 0.000 2.841 403 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 403 T C -0.064 174.729 174.700 0.154 0.000 1.166 403 T CA -1.014 61.193 62.100 0.179 0.000 1.007 403 T CB 1.299 70.228 68.868 0.103 0.000 1.253 403 T HN 0.378 nan 8.240 nan 0.000 0.511 404 N N 1.144 119.919 118.700 0.125 0.000 2.609 404 N HA -0.007 4.733 4.740 -0.000 0.000 0.190 404 N C 0.318 175.891 175.510 0.105 0.000 1.157 404 N CA 0.334 53.444 53.050 0.099 0.000 0.918 404 N CB -0.572 37.968 38.487 0.089 0.000 0.978 404 N HN 0.763 nan 8.380 nan 0.000 0.448 405 D N 2.418 122.894 120.400 0.125 0.000 3.061 405 D HA -0.114 4.526 4.640 -0.000 0.000 0.226 405 D C -1.336 175.032 176.300 0.113 0.000 1.168 405 D CA -0.654 53.436 54.000 0.150 0.000 0.822 405 D CB 1.035 41.897 40.800 0.103 0.000 1.152 405 D HN 0.187 nan 8.370 nan 0.000 0.555 406 P HA -0.107 nan 4.420 nan 0.000 0.233 406 P C 1.532 178.859 177.300 0.044 0.000 1.167 406 P CA 0.029 63.159 63.100 0.050 0.000 0.770 406 P CB 0.436 32.135 31.700 -0.002 0.000 0.837 407 L N 0.050 121.317 121.223 0.073 0.000 2.049 407 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 407 L C 2.433 179.322 176.870 0.032 0.000 1.074 407 L CA 1.317 56.186 54.840 0.048 0.000 0.749 407 L CB -1.687 40.403 42.059 0.053 0.000 0.907 407 L HN -0.153 nan 8.230 nan 0.000 0.439 408 L N -0.484 120.757 121.223 0.029 0.000 2.043 408 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 408 L C 2.431 179.275 176.870 -0.043 0.000 1.075 408 L CA 1.796 56.637 54.840 0.002 0.000 0.752 408 L CB -0.906 41.167 42.059 0.024 0.000 0.891 408 L HN 0.390 nan 8.230 nan 0.000 0.432 409 Q N -0.021 119.758 119.800 -0.036 0.000 2.045 409 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 409 Q C 2.161 178.138 176.000 -0.038 0.000 0.991 409 Q CA 1.926 57.685 55.803 -0.073 0.000 0.851 409 Q CB -0.979 27.734 28.738 -0.042 0.000 0.911 409 Q HN 0.705 nan 8.270 nan 0.000 0.418 410 G N 0.560 109.358 108.800 -0.003 0.000 2.422 410 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 410 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 410 G C 1.531 176.492 174.900 0.103 0.000 1.140 410 G CA 0.384 45.500 45.100 0.026 0.000 0.775 410 G HN 0.242 nan 8.290 nan 0.000 0.545 411 R N -0.340 120.215 120.500 0.091 0.000 2.133 411 R HA -0.019 4.320 4.340 -0.000 0.000 0.247 411 R C 2.435 178.872 176.300 0.228 0.000 1.151 411 R CA 0.966 57.186 56.100 0.200 0.000 0.971 411 R CB -0.345 30.046 30.300 0.152 0.000 0.866 411 R HN 0.357 nan 8.270 nan 0.000 0.447 412 L N -0.689 120.578 121.223 0.073 0.000 2.275 412 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 412 L C 2.020 179.064 176.870 0.290 0.000 1.119 412 L CA 0.798 55.675 54.840 0.062 0.000 0.790 412 L CB -0.250 41.706 42.059 -0.173 0.000 0.919 412 L HN 0.220 nan 8.230 nan 0.000 0.443 413 F N -0.519 119.496 119.950 0.110 0.000 2.387 413 F HA -0.100 4.427 4.527 -0.000 0.000 0.294 413 F C 2.630 178.487 175.800 0.094 0.000 1.093 413 F CA 1.075 59.120 58.000 0.074 0.000 1.420 413 F CB 0.122 39.130 39.000 0.013 0.000 1.086 413 F HN -0.031 nan 8.300 nan 0.000 0.531 414 S N -0.441 115.417 115.700 0.263 0.000 2.356 414 S HA -0.154 4.316 4.470 -0.000 0.000 0.219 414 S C 1.983 176.541 174.600 -0.069 0.000 1.036 414 S CA 0.975 59.209 58.200 0.057 0.000 0.965 414 S CB -1.074 62.144 63.200 0.030 0.000 0.864 414 S HN 0.479 nan 8.310 nan 0.000 0.471 415 Y N 2.013 122.430 120.300 0.195 0.000 2.228 415 Y HA -0.143 4.407 4.550 -0.000 0.000 0.285 415 Y C 2.965 178.757 175.900 -0.180 0.000 1.178 415 Y CA 1.730 60.010 58.100 0.301 0.000 1.202 415 Y CB -1.077 38.144 38.460 1.268 0.000 0.974 415 Y HN 0.303 nan 8.280 nan 0.000 0.527 416 T N -0.916 113.454 114.554 -0.306 0.000 2.809 416 T HA -0.153 4.197 4.350 -0.000 0.000 0.260 416 T C 1.513 176.015 174.700 -0.330 0.000 1.039 416 T CA 1.455 63.305 62.100 -0.417 0.000 1.141 416 T CB -0.369 68.255 68.868 -0.406 0.000 0.869 416 T HN 0.412 nan 8.240 nan 0.000 0.437 417 D N 0.452 120.622 120.400 -0.382 0.000 2.097 417 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 417 D C 2.236 178.397 176.300 -0.232 0.000 0.989 417 D CA 1.577 55.358 54.000 -0.364 0.000 0.827 417 D CB -0.488 39.957 40.800 -0.592 0.000 0.966 417 D HN 0.218 nan 8.370 nan 0.000 0.456 418 T N -1.015 113.411 114.554 -0.214 0.000 2.833 418 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 418 T C 1.707 176.291 174.700 -0.194 0.000 1.054 418 T CA 1.149 63.148 62.100 -0.168 0.000 1.135 418 T CB -0.240 68.530 68.868 -0.164 0.000 0.869 418 T HN 0.100 nan 8.240 nan 0.000 0.466 419 Q N 0.838 120.456 119.800 -0.303 0.000 2.152 419 Q HA -0.061 4.279 4.340 -0.000 0.000 0.206 419 Q C 2.284 178.132 176.000 -0.253 0.000 0.985 419 Q CA 1.039 56.584 55.803 -0.431 0.000 0.863 419 Q CB -0.638 27.485 28.738 -1.024 0.000 0.904 419 Q HN 0.483 nan 8.270 nan 0.000 0.422 420 I N 0.642 121.109 120.570 -0.171 0.000 2.335 420 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 420 I C 2.192 178.283 176.117 -0.042 0.000 1.129 420 I CA 1.812 63.072 61.300 -0.067 0.000 1.402 420 I CB -1.284 36.685 38.000 -0.051 0.000 1.069 420 I HN 0.220 nan 8.210 nan 0.000 0.424 421 S N -0.142 115.527 115.700 -0.051 0.000 2.468 421 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 421 S C 2.127 176.721 174.600 -0.010 0.000 1.051 421 S CA -0.028 58.160 58.200 -0.019 0.000 0.943 421 S CB -0.242 62.948 63.200 -0.016 0.000 0.810 421 S HN 0.310 nan 8.310 nan 0.000 0.509 422 R N 0.926 121.403 120.500 -0.038 0.000 2.081 422 R HA 0.171 4.510 4.340 -0.000 0.000 0.235 422 R C 1.481 177.782 176.300 0.003 0.000 1.131 422 R CA 1.416 57.503 56.100 -0.022 0.000 0.960 422 R CB -0.208 30.061 30.300 -0.052 0.000 0.856 422 R HN 0.452 nan 8.270 nan 0.000 0.436 423 L N -1.089 120.126 121.223 -0.014 0.000 2.766 423 L HA 0.334 4.674 4.340 -0.000 0.000 0.242 423 L C 0.672 177.612 176.870 0.117 0.000 1.136 423 L CA 0.300 55.169 54.840 0.048 0.000 0.933 423 L CB 1.171 43.246 42.059 0.028 0.000 1.241 423 L HN 0.541 nan 8.230 nan 0.000 0.522 424 G N 0.345 109.188 108.800 0.071 0.000 2.142 424 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.225 424 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.225 424 G C 0.381 175.242 174.900 -0.065 0.000 1.015 424 G CA 0.004 45.145 45.100 0.069 0.000 0.716 424 G HN 0.777 nan 8.290 nan 0.000 0.508 425 G N -1.481 107.305 108.800 -0.024 0.000 2.369 425 G HA2 0.565 4.525 3.960 -0.000 0.000 0.295 425 G HA3 0.565 4.525 3.960 -0.000 0.000 0.295 425 G C -2.061 172.902 174.900 0.104 0.000 1.298 425 G CA 0.325 45.403 45.100 -0.037 0.000 0.940 425 G HN 0.539 nan 8.290 nan 0.000 0.536 426 P HA 0.153 nan 4.420 nan 0.000 0.255 426 P C 0.342 177.704 177.300 0.103 0.000 1.248 426 P CA 0.323 63.523 63.100 0.166 0.000 0.807 426 P CB 0.202 31.947 31.700 0.074 0.000 1.150 427 N N 0.401 119.121 118.700 0.033 0.000 2.327 427 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 427 N C 1.028 176.420 175.510 -0.197 0.000 1.130 427 N CA -0.237 52.753 53.050 -0.100 0.000 0.845 427 N CB -0.809 37.611 38.487 -0.113 0.000 1.073 427 N HN 0.267 nan 8.380 nan 0.000 0.496 428 F N 0.687 120.631 119.950 -0.010 0.000 2.333 428 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 428 F C 2.166 177.915 175.800 -0.084 0.000 1.083 428 F CA 0.858 58.837 58.000 -0.035 0.000 1.395 428 F CB -0.701 38.294 39.000 -0.008 0.000 1.056 428 F HN 0.185 nan 8.300 nan 0.000 0.529 429 H N 0.286 118.909 119.070 -0.745 0.000 2.559 429 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 429 H C 0.954 176.090 175.328 -0.320 0.000 1.000 429 H CA 1.174 56.882 56.048 -0.566 0.000 1.195 429 H CB -0.769 28.546 29.762 -0.744 0.000 1.368 429 H HN 0.528 nan 8.280 nan 0.000 0.592 430 E N 1.013 120.775 120.200 -0.729 0.000 2.442 430 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 430 E C 0.429 176.914 176.600 -0.191 0.000 1.030 430 E CA -0.177 55.963 56.400 -0.434 0.000 0.869 430 E CB 0.467 29.934 29.700 -0.389 0.000 0.857 430 E HN 0.468 nan 8.360 nan 0.000 0.505 431 I N 2.843 123.328 120.570 -0.142 0.000 2.598 431 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 431 I C -1.507 174.563 176.117 -0.078 0.000 1.140 431 I CA -1.509 59.750 61.300 -0.069 0.000 1.420 431 I CB 0.491 38.473 38.000 -0.029 0.000 1.387 431 I HN -0.199 nan 8.210 nan 0.000 0.553 432 P HA -0.244 nan 4.420 nan 0.000 0.218 432 P C 1.644 178.900 177.300 -0.074 0.000 1.154 432 P CA 1.449 64.516 63.100 -0.056 0.000 0.872 432 P CB 0.182 31.861 31.700 -0.036 0.000 0.790 433 I N -1.428 119.091 120.570 -0.084 0.000 3.001 433 I HA -0.102 4.068 4.170 -0.000 0.000 0.268 433 I C 1.151 177.187 176.117 -0.135 0.000 1.267 433 I CA 1.285 62.522 61.300 -0.106 0.000 1.472 433 I CB -0.266 37.662 38.000 -0.120 0.000 1.089 433 I HN -0.127 nan 8.210 nan 0.000 0.468 434 N N 0.219 118.845 118.700 -0.122 0.000 2.282 434 N HA 0.070 4.810 4.740 -0.000 0.000 0.185 434 N C 0.596 176.005 175.510 -0.169 0.000 1.099 434 N CA 0.037 53.008 53.050 -0.131 0.000 0.878 434 N CB -0.000 38.465 38.487 -0.037 0.000 0.993 434 N HN 0.258 nan 8.380 nan 0.000 0.481 435 R N 2.226 122.627 120.500 -0.165 0.000 2.442 435 R HA 0.160 4.499 4.340 -0.000 0.000 0.291 435 R C -2.217 173.968 176.300 -0.191 0.000 1.069 435 R CA -1.046 54.928 56.100 -0.211 0.000 1.022 435 R CB 0.347 30.580 30.300 -0.113 0.000 0.976 435 R HN -0.084 nan 8.270 nan 0.000 0.443 436 P HA -0.003 nan 4.420 nan 0.000 0.270 436 P C 0.151 177.433 177.300 -0.029 0.000 1.223 436 P CA -0.020 62.983 63.100 -0.161 0.000 0.785 436 P CB 0.743 32.321 31.700 -0.204 0.000 0.923 437 T N -3.447 111.103 114.554 -0.007 0.000 3.044 437 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 437 T C 0.888 175.618 174.700 0.050 0.000 1.081 437 T CA -0.055 62.059 62.100 0.023 0.000 1.040 437 T CB -0.998 67.870 68.868 0.001 0.000 0.962 437 T HN 0.549 nan 8.240 nan 0.000 0.506 438 C N 1.149 120.486 119.300 0.062 0.000 2.478 438 C HA 0.780 5.240 4.460 -0.000 0.000 0.379 438 C C -2.397 172.674 174.990 0.135 0.000 1.470 438 C CA -2.298 56.766 59.018 0.076 0.000 2.066 438 C CB -0.333 27.444 27.740 0.061 0.000 2.001 438 C HN 0.191 nan 8.230 nan 0.000 0.550 439 P HA 0.406 nan 4.420 nan 0.000 0.275 439 P C -1.322 176.108 177.300 0.217 0.000 1.228 439 P CA 0.280 63.472 63.100 0.154 0.000 0.786 439 P CB 0.050 31.859 31.700 0.181 0.000 0.927 440 Y N -0.861 119.378 120.300 -0.101 0.000 2.433 440 Y HA 0.767 5.316 4.550 -0.000 0.000 0.337 440 Y C -1.081 174.510 175.900 -0.516 0.000 1.026 440 Y CA -1.194 56.807 58.100 -0.164 0.000 1.037 440 Y CB 1.247 39.602 38.460 -0.174 0.000 1.245 440 Y HN 0.410 nan 8.280 nan 0.000 0.443 441 H N 2.208 121.251 119.070 -0.044 0.000 3.087 441 H HA 0.567 5.122 4.556 -0.000 0.000 0.348 441 H C -1.211 174.025 175.328 -0.154 0.000 1.092 441 H CA -0.916 55.045 56.048 -0.145 0.000 1.285 441 H CB 1.693 31.354 29.762 -0.168 0.000 1.875 441 H HN 0.893 nan 8.280 nan 0.000 0.512 442 N N 0.310 118.927 118.700 -0.138 0.000 3.449 442 N HA 0.219 4.959 4.740 -0.000 0.000 0.312 442 N C -1.150 174.140 175.510 -0.367 0.000 1.557 442 N CA -0.935 51.977 53.050 -0.230 0.000 0.864 442 N CB 0.706 39.177 38.487 -0.026 0.000 1.799 442 N HN 0.287 nan 8.380 nan 0.000 0.554 443 F N -0.458 119.515 119.950 0.038 0.000 2.653 443 F HA 0.380 4.906 4.527 -0.000 0.000 0.304 443 F C 0.483 176.308 175.800 0.041 0.000 1.092 443 F CA -0.364 57.658 58.000 0.038 0.000 1.279 443 F CB 0.108 39.128 39.000 0.033 0.000 1.044 443 F HN 0.164 nan 8.300 nan 0.000 0.564 444 Q N 1.316 121.205 119.800 0.148 0.000 2.392 444 Q HA 0.322 4.662 4.340 -0.000 0.000 0.262 444 Q C 0.102 176.154 176.000 0.087 0.000 1.003 444 Q CA 0.170 56.033 55.803 0.101 0.000 0.888 444 Q CB 0.808 29.575 28.738 0.049 0.000 1.260 444 Q HN 0.053 nan 8.270 nan 0.000 0.435 445 R N 1.283 121.831 120.500 0.080 0.000 2.855 445 R HA 0.355 4.695 4.340 -0.000 0.000 0.266 445 R C -0.667 175.665 176.300 0.053 0.000 1.034 445 R CA -0.743 55.398 56.100 0.069 0.000 0.944 445 R CB 1.033 31.382 30.300 0.080 0.000 1.219 445 R HN 0.708 nan 8.270 nan 0.000 0.474 446 D N -0.215 120.211 120.400 0.044 0.000 3.395 446 D HA -0.123 4.517 4.640 -0.000 0.000 0.238 446 D C 0.207 176.521 176.300 0.023 0.000 1.741 446 D CA 2.217 56.236 54.000 0.032 0.000 1.135 446 D CB -0.885 39.934 40.800 0.032 0.000 0.767 446 D HN 0.896 nan 8.370 nan 0.000 0.934 447 G N -1.580 107.227 108.800 0.011 0.000 2.719 447 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 447 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 447 G C -0.202 174.675 174.900 -0.039 0.000 1.201 447 G CA -0.078 45.017 45.100 -0.010 0.000 0.768 447 G HN 0.780 nan 8.290 nan 0.000 0.629 448 M N 1.869 121.412 119.600 -0.095 0.000 2.247 448 M HA 0.357 4.837 4.480 -0.000 0.000 0.318 448 M C 1.508 177.690 176.300 -0.197 0.000 1.054 448 M CA 1.611 56.812 55.300 -0.166 0.000 1.117 448 M CB -0.407 32.010 32.600 -0.304 0.000 1.515 448 M HN 1.310 nan 8.290 nan 0.000 0.442 449 H N -0.708 118.372 119.070 0.016 0.000 2.557 449 H HA -0.219 4.337 4.556 -0.000 0.000 0.319 449 H C -0.391 174.930 175.328 -0.011 0.000 1.102 449 H CA 0.247 56.299 56.048 0.006 0.000 1.126 449 H CB -1.714 28.053 29.762 0.008 0.000 1.498 449 H HN 0.541 nan 8.280 nan 0.000 0.411 450 R N 1.341 121.881 120.500 0.067 0.000 2.316 450 R HA 0.123 4.463 4.340 -0.000 0.000 0.314 450 R C 0.912 177.223 176.300 0.018 0.000 1.069 450 R CA -0.184 55.930 56.100 0.024 0.000 0.959 450 R CB 0.501 30.813 30.300 0.019 0.000 0.987 450 R HN 0.332 nan 8.270 nan 0.000 0.446 451 M N 2.644 122.239 119.600 -0.009 0.000 2.557 451 M HA 0.232 4.711 4.480 -0.000 0.000 0.262 451 M C 0.925 177.216 176.300 -0.016 0.000 1.168 451 M CA 0.920 56.213 55.300 -0.012 0.000 1.194 451 M CB -0.894 31.689 32.600 -0.029 0.000 1.311 451 M HN 0.735 nan 8.290 nan 0.000 0.489 452 G N 2.658 111.444 108.800 -0.023 0.000 2.202 452 G HA2 0.247 4.207 3.960 -0.000 0.000 0.251 452 G HA3 0.247 4.207 3.960 -0.000 0.000 0.251 452 G C -0.182 174.708 174.900 -0.016 0.000 1.219 452 G CA -0.212 44.871 45.100 -0.028 0.000 0.943 452 G HN 0.337 nan 8.290 nan 0.000 0.465 453 I N 2.883 123.441 120.570 -0.019 0.000 2.291 453 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 453 I C -0.370 175.740 176.117 -0.011 0.000 1.050 453 I CA -0.509 60.786 61.300 -0.009 0.000 1.245 453 I CB 0.925 38.920 38.000 -0.007 0.000 1.405 453 I HN 0.409 nan 8.210 nan 0.000 0.478 454 D N 3.666 124.065 120.400 -0.002 0.000 2.351 454 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 454 D C 1.145 177.450 176.300 0.009 0.000 1.137 454 D CA 0.172 54.172 54.000 0.000 0.000 0.879 454 D CB 1.184 41.991 40.800 0.012 0.000 1.181 454 D HN 0.579 nan 8.370 nan 0.000 0.448 455 T N -1.107 113.450 114.554 0.004 0.000 3.044 455 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 455 T C 0.722 175.432 174.700 0.016 0.000 1.019 455 T CA -0.598 61.507 62.100 0.008 0.000 0.921 455 T CB -0.014 68.852 68.868 -0.004 0.000 1.053 455 T HN 0.140 nan 8.240 nan 0.000 0.533 456 N N 3.396 122.108 118.700 0.020 0.000 2.447 456 N HA 0.114 4.854 4.740 -0.000 0.000 0.263 456 N C -1.608 173.941 175.510 0.064 0.000 1.226 456 N CA -1.516 51.556 53.050 0.036 0.000 0.906 456 N CB 1.520 40.026 38.487 0.031 0.000 1.060 456 N HN 0.054 nan 8.380 nan 0.000 0.468 457 P HA -0.007 nan 4.420 nan 0.000 0.221 457 P C -0.574 176.793 177.300 0.112 0.000 1.145 457 P CA 0.882 64.029 63.100 0.078 0.000 0.795 457 P CB 0.254 31.995 31.700 0.068 0.000 0.775 458 A N 0.529 123.410 122.820 0.102 0.000 2.337 458 A HA 0.462 4.781 4.320 -0.000 0.000 0.329 458 A C 0.358 178.072 177.584 0.217 0.000 1.146 458 A CA -0.732 51.349 52.037 0.074 0.000 0.800 458 A CB 0.398 19.246 19.000 -0.254 0.000 1.220 458 A HN 0.225 nan 8.150 nan 0.000 0.472 459 N N -0.044 118.840 118.700 0.308 0.000 2.338 459 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 459 N C -0.770 174.930 175.510 0.316 0.000 1.199 459 N CA -0.311 52.977 53.050 0.397 0.000 0.879 459 N CB 0.259 38.915 38.487 0.281 0.000 1.159 459 N HN 0.693 nan 8.380 nan 0.000 0.514 460 Y N -1.025 119.168 120.300 -0.179 0.000 2.638 460 Y HA 0.678 5.228 4.550 -0.000 0.000 0.335 460 Y C -1.575 173.745 175.900 -0.966 0.000 1.155 460 Y CA -1.371 56.422 58.100 -0.512 0.000 1.046 460 Y CB 1.089 39.418 38.460 -0.218 0.000 1.303 460 Y HN 0.084 nan 8.280 nan 0.000 0.460 461 E N 0.420 120.180 120.200 -0.734 0.000 2.352 461 E HA 0.661 5.011 4.350 -0.000 0.000 0.280 461 E C -3.300 173.179 176.600 -0.202 0.000 0.930 461 E CA -1.825 54.222 56.400 -0.588 0.000 0.765 461 E CB 1.560 30.791 29.700 -0.782 0.000 1.219 461 E HN 0.508 nan 8.360 nan 0.000 0.434 462 P HA 0.369 nan 4.420 nan 0.000 0.274 462 P C -1.279 175.953 177.300 -0.113 0.000 1.231 462 P CA -0.497 62.526 63.100 -0.127 0.000 0.790 462 P CB 0.445 32.108 31.700 -0.061 0.000 0.951 463 N N -1.943 116.637 118.700 -0.201 0.000 2.242 463 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 463 N C 0.049 175.510 175.510 -0.082 0.000 1.125 463 N CA -0.690 52.236 53.050 -0.206 0.000 0.783 463 N CB 1.444 39.491 38.487 -0.733 0.000 1.558 463 N HN 0.169 nan 8.380 nan 0.000 0.472 464 S N 0.987 116.690 115.700 0.004 0.000 2.505 464 S HA 0.014 4.484 4.470 -0.000 0.000 0.216 464 S C 1.499 176.120 174.600 0.035 0.000 1.018 464 S CA 0.005 58.216 58.200 0.018 0.000 0.911 464 S CB -0.762 62.459 63.200 0.034 0.000 0.818 464 S HN 0.701 nan 8.310 nan 0.000 0.497 465 I N -0.510 120.088 120.570 0.045 0.000 3.001 465 I HA 0.242 4.412 4.170 -0.000 0.000 0.268 465 I C 1.111 177.263 176.117 0.058 0.000 1.267 465 I CA 1.184 62.520 61.300 0.061 0.000 1.472 465 I CB -0.435 37.621 38.000 0.093 0.000 1.089 465 I HN 0.245 nan 8.210 nan 0.000 0.468 466 N N 0.901 119.634 118.700 0.056 0.000 2.451 466 N HA 0.096 4.836 4.740 -0.000 0.000 0.271 466 N C -0.468 175.157 175.510 0.192 0.000 1.410 466 N CA -0.171 52.945 53.050 0.110 0.000 0.884 466 N CB 0.053 38.608 38.487 0.112 0.000 1.332 466 N HN 0.147 nan 8.380 nan 0.000 0.498 467 D N 0.096 120.577 120.400 0.135 0.000 2.911 467 D HA -0.242 4.398 4.640 -0.000 0.000 0.227 467 D C -0.021 176.267 176.300 -0.021 0.000 1.164 467 D CA 1.113 55.197 54.000 0.139 0.000 0.782 467 D CB -1.279 39.725 40.800 0.341 0.000 1.094 467 D HN 0.526 nan 8.370 nan 0.000 0.425 468 N N -2.132 116.544 118.700 -0.041 0.000 2.828 468 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 468 N C -0.951 174.485 175.510 -0.123 0.000 1.044 468 N CA 1.274 54.246 53.050 -0.129 0.000 0.851 468 N CB -1.087 37.267 38.487 -0.222 0.000 1.136 468 N HN 0.556 nan 8.380 nan 0.000 0.572 469 W N 0.723 122.066 121.300 0.072 0.000 2.316 469 W HA 0.438 5.098 4.660 -0.000 0.000 0.321 469 W C -1.855 174.677 176.519 0.021 0.000 1.203 469 W CA -1.719 55.648 57.345 0.037 0.000 1.214 469 W CB 0.545 29.983 29.460 -0.037 0.000 1.169 469 W HN -0.012 nan 8.180 nan 0.000 0.561 470 P HA 0.124 nan 4.420 nan 0.000 0.276 470 P C -0.265 177.112 177.300 0.128 0.000 1.243 470 P CA -0.216 62.977 63.100 0.156 0.000 0.768 470 P CB 0.576 32.236 31.700 -0.067 0.000 0.856 471 R N 2.554 123.047 120.500 -0.013 0.000 2.500 471 R HA 0.218 4.558 4.340 -0.000 0.000 0.275 471 R C 0.604 176.871 176.300 -0.055 0.000 1.051 471 R CA -0.532 55.429 56.100 -0.232 0.000 1.088 471 R CB 0.683 30.551 30.300 -0.719 0.000 1.063 471 R HN 0.562 nan 8.270 nan 0.000 0.511 472 E N 0.863 121.037 120.200 -0.044 0.000 2.408 472 E HA 0.122 4.472 4.350 -0.000 0.000 0.259 472 E C -0.475 176.123 176.600 -0.004 0.000 1.110 472 E CA 0.006 56.410 56.400 0.007 0.000 0.929 472 E CB 0.453 30.157 29.700 0.008 0.000 0.971 472 E HN 0.307 nan 8.360 nan 0.000 0.438 473 T N 2.204 116.775 114.554 0.029 0.000 2.848 473 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 473 T C -2.415 172.303 174.700 0.029 0.000 0.995 473 T CA -1.474 60.644 62.100 0.031 0.000 0.970 473 T CB 1.501 70.401 68.868 0.055 0.000 0.976 473 T HN 0.356 nan 8.240 nan 0.000 0.441 474 P HA 0.378 nan 4.420 nan 0.000 0.277 474 P C -2.651 174.656 177.300 0.011 0.000 1.240 474 P CA -1.738 61.369 63.100 0.012 0.000 0.798 474 P CB -0.412 31.291 31.700 0.004 0.000 0.979 475 P HA 0.306 nan 4.420 nan 0.000 0.268 475 P C -0.056 177.237 177.300 -0.012 0.000 1.205 475 P CA 0.377 63.468 63.100 -0.015 0.000 0.771 475 P CB 0.615 32.289 31.700 -0.042 0.000 0.858 476 G N 2.106 110.899 108.800 -0.012 0.000 2.649 476 G HA2 0.465 4.424 3.960 -0.000 0.000 0.290 476 G HA3 0.465 4.424 3.960 -0.000 0.000 0.290 476 G C -2.025 172.871 174.900 -0.007 0.000 1.426 476 G CA -0.848 44.249 45.100 -0.005 0.000 0.794 476 G HN 0.217 nan 8.290 nan 0.000 0.483 477 P HA -0.037 nan 4.420 nan 0.000 0.216 477 P C 0.297 177.599 177.300 0.003 0.000 1.153 477 P CA 1.286 64.384 63.100 -0.002 0.000 0.858 477 P CB 0.344 32.044 31.700 0.001 0.000 0.789 478 K N -1.600 118.805 120.400 0.008 0.000 2.523 478 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 478 K C -0.365 176.247 176.600 0.020 0.000 0.932 478 K CA -0.718 55.578 56.287 0.014 0.000 0.812 478 K CB 1.214 33.722 32.500 0.014 0.000 1.326 478 K HN -0.384 nan 8.250 nan 0.000 0.433 479 R N 0.199 120.715 120.500 0.027 0.000 3.651 479 R HA -0.122 4.218 4.340 -0.000 0.000 0.292 479 R C -0.269 176.054 176.300 0.039 0.000 1.161 479 R CA 1.013 57.135 56.100 0.036 0.000 0.787 479 R CB -2.494 27.826 30.300 0.033 0.000 1.249 479 R HN 0.880 nan 8.270 nan 0.000 0.476 480 G N -1.181 107.640 108.800 0.035 0.000 2.502 480 G HA2 0.608 4.568 3.960 -0.000 0.000 0.305 480 G HA3 0.608 4.568 3.960 -0.000 0.000 0.305 480 G C 0.457 175.389 174.900 0.053 0.000 1.190 480 G CA 0.005 45.124 45.100 0.032 0.000 0.933 480 G HN 0.306 nan 8.290 nan 0.000 0.503 481 G N -1.335 107.498 108.800 0.054 0.000 2.606 481 G HA2 0.404 4.364 3.960 -0.000 0.000 0.252 481 G HA3 0.404 4.364 3.960 -0.000 0.000 0.252 481 G C -0.840 174.120 174.900 0.100 0.000 1.206 481 G CA -0.569 44.586 45.100 0.090 0.000 0.861 481 G HN 0.456 nan 8.290 nan 0.000 0.561 482 F N 0.390 120.357 119.950 0.027 0.000 2.424 482 F HA 0.442 4.968 4.527 -0.000 0.000 0.356 482 F C 0.433 176.253 175.800 0.035 0.000 1.110 482 F CA -0.605 57.411 58.000 0.026 0.000 1.161 482 F CB 0.996 40.013 39.000 0.029 0.000 1.115 482 F HN 0.468 nan 8.300 nan 0.000 0.507 483 E N 4.153 124.068 120.200 -0.475 0.000 2.222 483 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 483 E C -1.086 175.226 176.600 -0.481 0.000 0.884 483 E CA -0.802 55.438 56.400 -0.267 0.000 0.764 483 E CB 1.676 31.297 29.700 -0.133 0.000 1.169 483 E HN 0.585 nan 8.360 nan 0.000 0.413 484 S N 2.331 117.966 115.700 -0.109 0.000 2.580 484 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 484 S C -0.831 173.788 174.600 0.033 0.000 1.329 484 S CA -0.441 57.772 58.200 0.021 0.000 1.036 484 S CB 0.213 63.541 63.200 0.213 0.000 0.919 484 S HN 0.470 nan 8.310 nan 0.000 0.515 485 Y N 2.926 123.185 120.300 -0.068 0.000 2.610 485 Y HA 0.011 4.561 4.550 -0.000 0.000 0.332 485 Y C 1.125 177.024 175.900 -0.001 0.000 1.201 485 Y CA -0.203 57.870 58.100 -0.046 0.000 1.465 485 Y CB 0.348 38.789 38.460 -0.032 0.000 1.283 485 Y HN 0.562 nan 8.280 nan 0.000 0.563 486 Q N 4.752 124.262 119.800 -0.482 0.000 2.600 486 Q HA -0.024 4.315 4.340 -0.000 0.000 0.276 486 Q C 0.019 175.695 176.000 -0.540 0.000 1.006 486 Q CA 0.033 55.595 55.803 -0.403 0.000 0.942 486 Q CB -0.584 27.996 28.738 -0.264 0.000 1.383 486 Q HN 0.739 nan 8.270 nan 0.000 0.414 487 E N 1.813 121.674 120.200 -0.566 0.000 2.696 487 E HA -0.153 4.196 4.350 -0.000 0.000 0.270 487 E C -0.206 176.313 176.600 -0.134 0.000 0.958 487 E CA 0.312 56.553 56.400 -0.265 0.000 0.964 487 E CB 0.543 30.242 29.700 -0.001 0.000 0.948 487 E HN 0.195 nan 8.360 nan 0.000 0.472 488 R N 2.670 123.128 120.500 -0.071 0.000 2.308 488 R HA 0.275 4.615 4.340 -0.000 0.000 0.305 488 R C -1.321 174.985 176.300 0.010 0.000 1.053 488 R CA -0.417 55.666 56.100 -0.028 0.000 0.957 488 R CB 1.003 31.296 30.300 -0.011 0.000 1.022 488 R HN 0.246 nan 8.270 nan 0.000 0.461 489 V N 4.571 124.490 119.914 0.008 0.000 2.409 489 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 489 V C -0.637 175.467 176.094 0.017 0.000 1.020 489 V CA -0.496 61.818 62.300 0.022 0.000 0.848 489 V CB 1.660 33.496 31.823 0.021 0.000 0.990 489 V HN 0.841 nan 8.190 nan 0.000 0.430 490 E N 2.925 123.138 120.200 0.023 0.000 2.283 490 E HA 0.705 5.055 4.350 -0.000 0.000 0.258 490 E C -0.075 176.532 176.600 0.013 0.000 0.893 490 E CA -0.285 56.123 56.400 0.014 0.000 0.798 490 E CB 2.155 31.864 29.700 0.014 0.000 1.242 490 E HN 0.942 nan 8.360 nan 0.000 0.414 491 G N 2.335 111.138 108.800 0.006 0.000 2.349 491 G HA2 0.141 4.101 3.960 -0.000 0.000 0.294 491 G HA3 0.141 4.101 3.960 -0.000 0.000 0.294 491 G C -1.508 173.391 174.900 -0.003 0.000 1.380 491 G CA -0.924 44.177 45.100 0.002 0.000 0.811 491 G HN 0.300 nan 8.290 nan 0.000 0.519 492 N N 0.457 119.153 118.700 -0.006 0.000 2.487 492 N HA 0.326 5.066 4.740 -0.000 0.000 0.292 492 N C -0.186 175.317 175.510 -0.012 0.000 1.108 492 N CA -0.422 52.623 53.050 -0.009 0.000 0.956 492 N CB 1.534 40.015 38.487 -0.010 0.000 1.176 492 N HN 0.438 nan 8.380 nan 0.000 0.484 493 K N 1.058 121.451 120.400 -0.012 0.000 2.160 493 K HA 0.088 4.408 4.320 -0.000 0.000 0.263 493 K C -0.354 176.234 176.600 -0.020 0.000 1.120 493 K CA 0.078 56.356 56.287 -0.015 0.000 1.115 493 K CB -0.501 31.991 32.500 -0.014 0.000 0.971 493 K HN 0.360 nan 8.250 nan 0.000 0.400 494 V N 0.035 119.934 119.914 -0.025 0.000 2.841 494 V HA 0.441 4.561 4.120 -0.000 0.000 0.310 494 V C -0.459 175.613 176.094 -0.038 0.000 1.090 494 V CA -1.345 60.938 62.300 -0.029 0.000 0.930 494 V CB 1.980 33.787 31.823 -0.028 0.000 1.014 494 V HN 0.513 nan 8.190 nan 0.000 0.425 495 R N 2.989 123.466 120.500 -0.038 0.000 2.235 495 R HA 0.619 4.959 4.340 -0.000 0.000 0.338 495 R C -0.432 175.840 176.300 -0.047 0.000 1.087 495 R CA -0.120 55.953 56.100 -0.046 0.000 0.948 495 R CB 0.750 31.025 30.300 -0.042 0.000 1.099 495 R HN 0.945 nan 8.270 nan 0.000 0.483 496 E N 2.526 122.689 120.200 -0.061 0.000 2.397 496 E HA 0.133 4.483 4.350 -0.000 0.000 0.293 496 E C -1.354 175.188 176.600 -0.097 0.000 0.930 496 E CA -0.917 55.447 56.400 -0.061 0.000 0.793 496 E CB 1.534 31.205 29.700 -0.048 0.000 1.259 496 E HN 0.192 nan 8.360 nan 0.000 0.406 497 R N 1.897 122.343 120.500 -0.090 0.000 2.401 497 R HA 0.164 4.504 4.340 -0.000 0.000 0.299 497 R C -0.440 175.762 176.300 -0.162 0.000 1.064 497 R CA 0.229 56.241 56.100 -0.146 0.000 1.000 497 R CB 0.939 31.205 30.300 -0.057 0.000 0.973 497 R HN 0.380 nan 8.270 nan 0.000 0.438 498 S N 6.091 121.591 115.700 -0.334 0.000 2.544 498 S HA 0.068 4.538 4.470 -0.000 0.000 0.290 498 S C -1.305 173.296 174.600 0.001 0.000 1.276 498 S CA -1.166 56.918 58.200 -0.194 0.000 1.075 498 S CB 0.592 63.628 63.200 -0.274 0.000 0.849 498 S HN 0.594 nan 8.310 nan 0.000 0.494 499 P HA -0.101 nan 4.420 nan 0.000 0.221 499 P C 1.276 178.661 177.300 0.142 0.000 1.145 499 P CA 1.095 64.240 63.100 0.076 0.000 0.795 499 P CB -0.321 31.406 31.700 0.046 0.000 0.775 500 S N -1.657 114.172 115.700 0.216 0.000 2.474 500 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 500 S C 1.565 176.366 174.600 0.334 0.000 0.997 500 S CA 0.599 58.959 58.200 0.267 0.000 0.949 500 S CB -1.275 62.103 63.200 0.295 0.000 0.766 500 S HN -0.042 nan 8.310 nan 0.000 0.517 501 F N 2.385 122.372 119.950 0.062 0.000 2.615 501 F HA 0.339 4.866 4.527 -0.000 0.000 0.297 501 F C 2.446 178.290 175.800 0.073 0.000 1.124 501 F CA -0.485 57.559 58.000 0.073 0.000 1.451 501 F CB -1.097 37.952 39.000 0.080 0.000 1.103 501 F HN 0.355 nan 8.300 nan 0.000 0.569 502 G N -0.771 108.134 108.800 0.174 0.000 2.653 502 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 502 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 502 G C 0.710 175.269 174.900 -0.568 0.000 1.138 502 G CA 0.230 45.288 45.100 -0.071 0.000 0.782 502 G HN 0.120 nan 8.290 nan 0.000 0.535 503 E N 0.334 120.330 120.200 -0.339 0.000 2.035 503 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 503 E C -0.237 176.199 176.600 -0.275 0.000 0.953 503 E CA -0.795 55.384 56.400 -0.367 0.000 0.777 503 E CB 0.603 30.245 29.700 -0.096 0.000 1.104 503 E HN 0.358 nan 8.360 nan 0.000 0.408 504 Y N 2.935 123.081 120.300 -0.257 0.000 2.466 504 Y HA 0.072 4.622 4.550 -0.000 0.000 0.272 504 Y C 0.768 176.393 175.900 -0.458 0.000 1.169 504 Y CA -0.013 57.809 58.100 -0.464 0.000 1.285 504 Y CB -0.044 37.974 38.460 -0.737 0.000 1.078 504 Y HN 0.489 nan 8.280 nan 0.000 0.523 505 Y N -1.647 118.740 120.300 0.145 0.000 2.526 505 Y HA 0.056 4.605 4.550 -0.000 0.000 0.265 505 Y C 2.401 178.390 175.900 0.149 0.000 1.092 505 Y CA 0.324 58.509 58.100 0.141 0.000 1.277 505 Y CB -0.286 38.243 38.460 0.114 0.000 1.228 505 Y HN 0.060 nan 8.280 nan 0.000 0.507 506 S N -0.947 114.929 115.700 0.293 0.000 2.428 506 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 506 S C 1.409 176.174 174.600 0.275 0.000 1.014 506 S CA 1.290 59.648 58.200 0.263 0.000 0.957 506 S CB -0.483 62.865 63.200 0.246 0.000 0.784 506 S HN 0.394 nan 8.310 nan 0.000 0.499 507 H N 3.052 122.179 119.070 0.095 0.000 2.299 507 H HA 0.146 4.702 4.556 -0.000 0.000 0.302 507 H C -0.625 174.787 175.328 0.140 0.000 1.078 507 H CA 1.534 57.621 56.048 0.065 0.000 1.323 507 H CB -1.712 28.024 29.762 -0.044 0.000 1.381 507 H HN 0.380 nan 8.280 nan 0.000 0.498 508 P HA -0.184 nan 4.420 nan 0.000 0.216 508 P C 1.418 178.930 177.300 0.353 0.000 1.153 508 P CA 1.936 65.205 63.100 0.281 0.000 0.858 508 P CB -0.012 31.832 31.700 0.241 0.000 0.789 509 R N 0.278 120.947 120.500 0.282 0.000 2.070 509 R HA -0.145 4.194 4.340 -0.000 0.000 0.233 509 R C 2.167 178.634 176.300 0.277 0.000 1.137 509 R CA 1.706 57.962 56.100 0.260 0.000 0.945 509 R CB -1.696 28.718 30.300 0.189 0.000 0.845 509 R HN 0.093 nan 8.270 nan 0.000 0.430 510 L N 0.559 121.902 121.223 0.200 0.000 2.013 510 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 510 L C 2.175 179.148 176.870 0.171 0.000 1.073 510 L CA 1.869 56.788 54.840 0.131 0.000 0.753 510 L CB -0.898 41.173 42.059 0.021 0.000 0.890 510 L HN 0.328 nan 8.230 nan 0.000 0.432 511 F N -0.209 119.793 119.950 0.087 0.000 2.011 511 F HA -0.322 4.205 4.527 -0.000 0.000 0.296 511 F C 2.422 178.306 175.800 0.139 0.000 1.144 511 F CA 2.573 60.630 58.000 0.094 0.000 1.185 511 F CB -0.846 38.227 39.000 0.121 0.000 0.961 511 F HN 0.446 nan 8.300 nan 0.000 0.485 512 W N 1.640 122.981 121.300 0.068 0.000 2.290 512 W HA -0.298 4.362 4.660 -0.000 0.000 0.323 512 W C 1.990 178.433 176.519 -0.128 0.000 1.260 512 W CA 2.018 59.329 57.345 -0.057 0.000 1.266 512 W CB -1.057 28.460 29.460 0.096 0.000 1.149 512 W HN 0.186 nan 8.180 nan 0.000 0.482 513 L N 1.709 122.995 121.223 0.105 0.000 2.349 513 L HA -0.214 4.126 4.340 -0.000 0.000 0.220 513 L C 2.289 179.055 176.870 -0.173 0.000 1.130 513 L CA 1.912 56.743 54.840 -0.015 0.000 0.791 513 L CB -0.665 41.461 42.059 0.112 0.000 0.918 513 L HN 0.105 nan 8.230 nan 0.000 0.444 514 S N -2.486 113.077 115.700 -0.228 0.000 2.572 514 S HA 0.143 4.613 4.470 -0.000 0.000 0.228 514 S C 0.523 174.910 174.600 -0.354 0.000 0.963 514 S CA -0.636 57.422 58.200 -0.237 0.000 0.939 514 S CB 0.193 63.300 63.200 -0.154 0.000 0.804 514 S HN 0.176 nan 8.310 nan 0.000 0.480 515 Q N 3.291 122.788 119.800 -0.505 0.000 2.267 515 Q HA 0.284 4.623 4.340 -0.000 0.000 0.255 515 Q C 0.289 176.016 176.000 -0.456 0.000 0.923 515 Q CA -0.024 55.460 55.803 -0.531 0.000 0.925 515 Q CB 1.174 29.514 28.738 -0.664 0.000 1.195 515 Q HN 0.549 nan 8.270 nan 0.000 0.417 516 T N -0.276 114.042 114.554 -0.393 0.000 2.946 516 T HA 0.067 4.417 4.350 -0.000 0.000 0.311 516 T C -1.631 172.858 174.700 -0.352 0.000 1.063 516 T CA -1.111 60.786 62.100 -0.337 0.000 1.139 516 T CB 0.423 69.078 68.868 -0.354 0.000 0.994 516 T HN 0.266 nan 8.240 nan 0.000 0.547 517 P HA -0.139 nan 4.420 nan 0.000 0.218 517 P C 1.142 178.375 177.300 -0.113 0.000 1.150 517 P CA 1.316 64.319 63.100 -0.161 0.000 0.841 517 P CB -0.214 31.452 31.700 -0.056 0.000 0.784 518 F N -0.343 119.509 119.950 -0.163 0.000 2.335 518 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 518 F C 1.853 177.511 175.800 -0.235 0.000 1.091 518 F CA 0.607 58.483 58.000 -0.206 0.000 1.399 518 F CB -0.963 37.936 39.000 -0.169 0.000 1.067 518 F HN -0.158 nan 8.300 nan 0.000 0.520 519 E N 0.668 120.503 120.200 -0.608 0.000 2.118 519 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 519 E C 2.168 178.652 176.600 -0.193 0.000 0.992 519 E CA 1.814 58.010 56.400 -0.340 0.000 0.804 519 E CB -0.181 29.266 29.700 -0.421 0.000 0.741 519 E HN 0.661 nan 8.360 nan 0.000 0.458 520 Q N -0.076 119.527 119.800 -0.328 0.000 2.123 520 Q HA -0.125 4.215 4.340 -0.000 0.000 0.199 520 Q C 2.204 178.189 176.000 -0.025 0.000 0.966 520 Q CA 0.729 56.298 55.803 -0.389 0.000 0.845 520 Q CB -0.104 28.123 28.738 -0.851 0.000 0.907 520 Q HN -0.029 nan 8.270 nan 0.000 0.439 521 R N 0.894 121.364 120.500 -0.050 0.000 2.117 521 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 521 R C 1.489 177.832 176.300 0.073 0.000 1.143 521 R CA 1.837 57.945 56.100 0.013 0.000 0.968 521 R CB -0.578 29.678 30.300 -0.073 0.000 0.863 521 R HN 0.499 nan 8.270 nan 0.000 0.444 522 H N -1.121 118.024 119.070 0.124 0.000 2.389 522 H HA 0.051 4.607 4.556 -0.000 0.000 0.299 522 H C 1.957 177.380 175.328 0.158 0.000 1.081 522 H CA 1.407 57.530 56.048 0.125 0.000 1.345 522 H CB 0.058 29.880 29.762 0.099 0.000 1.393 522 H HN 0.136 nan 8.280 nan 0.000 0.520 523 I N -0.076 120.689 120.570 0.326 0.000 2.226 523 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 523 I C 2.130 178.534 176.117 0.479 0.000 1.100 523 I CA 0.742 62.280 61.300 0.396 0.000 1.374 523 I CB -0.177 38.150 38.000 0.545 0.000 1.057 523 I HN 0.112 nan 8.210 nan 0.000 0.413 524 V N 0.889 121.077 119.914 0.457 0.000 2.255 524 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 524 V C 2.163 178.453 176.094 0.326 0.000 1.051 524 V CA 2.148 64.685 62.300 0.395 0.000 1.018 524 V CB -0.671 31.336 31.823 0.307 0.000 0.641 524 V HN 0.402 nan 8.190 nan 0.000 0.445 525 D N 0.460 121.020 120.400 0.266 0.000 2.116 525 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 525 D C 2.155 178.599 176.300 0.239 0.000 0.998 525 D CA 1.796 55.934 54.000 0.230 0.000 0.836 525 D CB -0.724 40.203 40.800 0.212 0.000 0.951 525 D HN 0.479 nan 8.370 nan 0.000 0.449 526 G N -0.073 108.851 108.800 0.206 0.000 2.480 526 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 526 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 526 G C 1.500 176.469 174.900 0.116 0.000 1.200 526 G CA 0.340 45.516 45.100 0.125 0.000 0.782 526 G HN 0.181 nan 8.290 nan 0.000 0.554 527 F N 1.791 121.838 119.950 0.162 0.000 2.202 527 F HA -0.084 4.443 4.527 -0.000 0.000 0.301 527 F C 3.110 178.970 175.800 0.100 0.000 1.082 527 F CA 1.466 59.535 58.000 0.115 0.000 1.313 527 F CB -0.277 38.784 39.000 0.102 0.000 1.024 527 F HN 0.095 nan 8.300 nan 0.000 0.495 528 S N -0.163 115.724 115.700 0.313 0.000 2.335 528 S HA -0.181 4.288 4.470 -0.000 0.000 0.217 528 S C 1.923 176.642 174.600 0.198 0.000 1.032 528 S CA 1.057 59.390 58.200 0.221 0.000 0.985 528 S CB -0.902 62.420 63.200 0.204 0.000 0.896 528 S HN 0.402 nan 8.310 nan 0.000 0.445 529 F N 2.655 122.655 119.950 0.083 0.000 2.087 529 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 529 F C 2.461 178.286 175.800 0.041 0.000 1.100 529 F CA 1.731 59.763 58.000 0.052 0.000 1.226 529 F CB -0.131 38.893 39.000 0.040 0.000 0.983 529 F HN 0.186 nan 8.300 nan 0.000 0.479 530 E N 0.604 120.777 120.200 -0.045 0.000 2.015 530 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 530 E C 2.369 178.881 176.600 -0.147 0.000 0.991 530 E CA 1.576 57.871 56.400 -0.174 0.000 0.802 530 E CB -0.669 29.007 29.700 -0.041 0.000 0.759 530 E HN 0.471 nan 8.360 nan 0.000 0.447 531 L N 1.588 122.800 121.223 -0.018 0.000 2.081 531 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 531 L C 2.851 179.684 176.870 -0.063 0.000 1.080 531 L CA 1.510 56.343 54.840 -0.012 0.000 0.754 531 L CB -0.671 41.421 42.059 0.055 0.000 0.893 531 L HN 0.174 nan 8.230 nan 0.000 0.433 532 S N -0.068 115.588 115.700 -0.072 0.000 2.402 532 S HA -0.232 4.238 4.470 -0.000 0.000 0.233 532 S C 1.893 176.406 174.600 -0.144 0.000 1.030 532 S CA 1.261 59.410 58.200 -0.085 0.000 1.003 532 S CB -0.245 62.920 63.200 -0.059 0.000 0.813 532 S HN 0.392 nan 8.310 nan 0.000 0.477 533 K N 0.889 121.146 120.400 -0.239 0.000 2.459 533 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 533 K C 0.199 176.713 176.600 -0.144 0.000 1.030 533 K CA 0.058 56.211 56.287 -0.224 0.000 1.026 533 K CB 0.002 32.298 32.500 -0.339 0.000 0.809 533 K HN 0.335 nan 8.250 nan 0.000 0.504 534 V N 1.700 121.540 119.914 -0.123 0.000 2.655 534 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 534 V C 1.723 177.759 176.094 -0.096 0.000 1.044 534 V CA 0.152 62.388 62.300 -0.106 0.000 1.095 534 V CB 1.484 33.243 31.823 -0.107 0.000 0.952 534 V HN -0.079 nan 8.190 nan 0.000 0.485 535 V N 3.968 123.827 119.914 -0.092 0.000 2.500 535 V HA 0.059 4.179 4.120 -0.000 0.000 0.243 535 V C 1.412 177.458 176.094 -0.080 0.000 1.039 535 V CA 0.826 63.083 62.300 -0.071 0.000 1.053 535 V CB -0.189 31.603 31.823 -0.051 0.000 0.695 535 V HN 0.762 nan 8.190 nan 0.000 0.463 536 R N 0.921 121.340 120.500 -0.136 0.000 2.291 536 R HA 0.132 4.472 4.340 -0.000 0.000 0.333 536 R C -1.652 174.493 176.300 -0.258 0.000 1.082 536 R CA -1.242 54.737 56.100 -0.201 0.000 0.948 536 R CB 0.876 30.951 30.300 -0.375 0.000 1.009 536 R HN 0.259 nan 8.270 nan 0.000 0.460 537 P HA -0.173 nan 4.420 nan 0.000 0.222 537 P C 0.335 177.620 177.300 -0.024 0.000 1.147 537 P CA 1.064 64.138 63.100 -0.044 0.000 0.790 537 P CB 0.040 31.756 31.700 0.027 0.000 0.780 538 Y N -1.572 118.730 120.300 0.003 0.000 2.337 538 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 538 Y C 2.014 177.919 175.900 0.009 0.000 1.123 538 Y CA 0.433 58.536 58.100 0.005 0.000 1.201 538 Y CB -1.644 36.820 38.460 0.005 0.000 1.011 538 Y HN -0.182 nan 8.280 nan 0.000 0.545 539 I N 1.098 121.323 120.570 -0.575 0.000 2.151 539 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 539 I C 2.499 178.551 176.117 -0.110 0.000 1.080 539 I CA 1.800 62.912 61.300 -0.312 0.000 1.339 539 I CB -0.877 36.875 38.000 -0.412 0.000 1.039 539 I HN 0.303 nan 8.210 nan 0.000 0.409 540 R N 1.348 121.782 120.500 -0.111 0.000 2.122 540 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 540 R C 2.200 178.497 176.300 -0.004 0.000 1.129 540 R CA 2.178 58.254 56.100 -0.040 0.000 0.925 540 R CB -0.670 29.609 30.300 -0.034 0.000 0.850 540 R HN 0.600 nan 8.270 nan 0.000 0.431 541 E N 0.744 120.955 120.200 0.018 0.000 2.153 541 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 541 E C 2.058 178.683 176.600 0.041 0.000 0.988 541 E CA 1.026 57.445 56.400 0.032 0.000 0.811 541 E CB -0.283 29.449 29.700 0.053 0.000 0.746 541 E HN 0.342 nan 8.360 nan 0.000 0.466 542 R N 0.737 121.277 120.500 0.067 0.000 2.115 542 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 542 R C 2.418 178.755 176.300 0.060 0.000 1.100 542 R CA 0.818 56.966 56.100 0.081 0.000 0.980 542 R CB -0.092 30.279 30.300 0.119 0.000 0.875 542 R HN 0.026 nan 8.270 nan 0.000 0.445 543 V N -0.073 119.863 119.914 0.037 0.000 2.283 543 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 543 V C 2.177 178.261 176.094 -0.017 0.000 1.039 543 V CA 1.476 63.794 62.300 0.030 0.000 1.016 543 V CB -0.207 31.641 31.823 0.041 0.000 0.650 543 V HN 0.104 nan 8.190 nan 0.000 0.449 544 V N 0.304 120.198 119.914 -0.033 0.000 2.380 544 V HA -0.347 3.772 4.120 -0.000 0.000 0.251 544 V C 2.200 178.248 176.094 -0.078 0.000 1.063 544 V CA 2.485 64.737 62.300 -0.080 0.000 1.055 544 V CB -0.782 31.008 31.823 -0.055 0.000 0.657 544 V HN 0.591 nan 8.190 nan 0.000 0.455 545 D N -0.875 119.510 120.400 -0.026 0.000 2.123 545 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 545 D C 2.410 178.726 176.300 0.026 0.000 0.992 545 D CA 1.161 55.154 54.000 -0.012 0.000 0.833 545 D CB -0.053 40.776 40.800 0.048 0.000 0.954 545 D HN 0.387 nan 8.370 nan 0.000 0.455 546 Q N -0.273 119.587 119.800 0.099 0.000 2.123 546 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 546 Q C 2.542 178.599 176.000 0.095 0.000 0.966 546 Q CA 0.458 56.392 55.803 0.218 0.000 0.845 546 Q CB -0.212 28.651 28.738 0.209 0.000 0.907 546 Q HN 0.427 nan 8.270 nan 0.000 0.439 547 L N 0.413 121.597 121.223 -0.064 0.000 2.043 547 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 547 L C 2.488 179.228 176.870 -0.217 0.000 1.075 547 L CA 1.290 56.007 54.840 -0.207 0.000 0.752 547 L CB -0.826 41.023 42.059 -0.350 0.000 0.891 547 L HN 0.169 nan 8.230 nan 0.000 0.432 548 A N -0.260 122.429 122.820 -0.219 0.000 1.917 548 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 548 A C 1.839 179.214 177.584 -0.347 0.000 1.182 548 A CA 2.011 53.873 52.037 -0.291 0.000 0.633 548 A CB -1.020 17.780 19.000 -0.333 0.000 0.819 548 A HN 0.544 nan 8.150 nan 0.000 0.448 549 H N -0.941 117.964 119.070 -0.276 0.000 2.561 549 H HA 0.140 4.696 4.556 -0.000 0.000 0.278 549 H C 1.579 176.688 175.328 -0.364 0.000 1.014 549 H CA 1.077 56.843 56.048 -0.470 0.000 1.211 549 H CB -0.098 29.062 29.762 -1.003 0.000 1.365 549 H HN 0.514 nan 8.280 nan 0.000 0.594 550 I N -0.946 119.562 120.570 -0.103 0.000 2.729 550 I HA 0.024 4.194 4.170 -0.000 0.000 0.256 550 I C 0.250 176.291 176.117 -0.125 0.000 1.115 550 I CA 0.443 61.728 61.300 -0.026 0.000 1.446 550 I CB 0.656 38.660 38.000 0.007 0.000 1.176 550 I HN 0.208 nan 8.210 nan 0.000 0.446 551 D N -0.189 120.060 120.400 -0.252 0.000 2.687 551 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 551 D C 0.040 176.156 176.300 -0.307 0.000 1.218 551 D CA -0.364 53.465 54.000 -0.285 0.000 0.768 551 D CB 1.211 41.745 40.800 -0.442 0.000 1.855 551 D HN -0.056 nan 8.370 nan 0.000 0.508 552 L N 2.079 123.187 121.223 -0.192 0.000 2.046 552 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 552 L C 2.472 179.254 176.870 -0.148 0.000 1.077 552 L CA 2.044 56.788 54.840 -0.160 0.000 0.747 552 L CB -0.423 41.573 42.059 -0.104 0.000 0.896 552 L HN 0.569 nan 8.230 nan 0.000 0.432 553 T N 0.182 114.675 114.554 -0.102 0.000 2.607 553 T HA -0.318 4.032 4.350 -0.000 0.000 0.267 553 T C 1.801 176.439 174.700 -0.105 0.000 1.049 553 T CA 1.956 64.036 62.100 -0.033 0.000 1.162 553 T CB -0.677 68.258 68.868 0.111 0.000 0.863 553 T HN 0.262 nan 8.240 nan 0.000 0.424 554 L N 1.631 122.655 121.223 -0.333 0.000 1.997 554 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 554 L C 2.672 179.351 176.870 -0.318 0.000 1.074 554 L CA 2.355 56.885 54.840 -0.517 0.000 0.763 554 L CB -1.014 40.265 42.059 -1.301 0.000 0.890 554 L HN 0.267 nan 8.230 nan 0.000 0.434 555 A N -1.097 121.530 122.820 -0.322 0.000 1.883 555 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 555 A C 2.217 179.713 177.584 -0.147 0.000 1.186 555 A CA 2.144 54.037 52.037 -0.240 0.000 0.624 555 A CB -0.762 18.102 19.000 -0.226 0.000 0.822 555 A HN 0.705 nan 8.150 nan 0.000 0.444 556 Q N -0.885 118.847 119.800 -0.114 0.000 1.967 556 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 556 Q C 2.507 178.489 176.000 -0.029 0.000 0.985 556 Q CA 1.607 57.373 55.803 -0.062 0.000 0.839 556 Q CB -0.465 28.247 28.738 -0.045 0.000 0.906 556 Q HN 0.653 nan 8.270 nan 0.000 0.423 557 A N 0.162 122.977 122.820 -0.009 0.000 1.915 557 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 557 A C 2.312 179.918 177.584 0.037 0.000 1.198 557 A CA 2.155 54.213 52.037 0.035 0.000 0.647 557 A CB -1.185 17.865 19.000 0.083 0.000 0.825 557 A HN 0.271 nan 8.150 nan 0.000 0.456 558 V N -0.393 119.530 119.914 0.015 0.000 2.261 558 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 558 V C 3.066 179.169 176.094 0.015 0.000 1.047 558 V CA 2.009 64.326 62.300 0.029 0.000 1.015 558 V CB -1.492 30.323 31.823 -0.014 0.000 0.642 558 V HN 0.680 nan 8.190 nan 0.000 0.446 559 A N 0.232 123.041 122.820 -0.018 0.000 1.903 559 A HA -0.371 3.949 4.320 -0.000 0.000 0.219 559 A C 2.329 179.915 177.584 0.004 0.000 1.191 559 A CA 2.731 54.759 52.037 -0.014 0.000 0.638 559 A CB -0.647 18.334 19.000 -0.033 0.000 0.823 559 A HN 0.590 nan 8.150 nan 0.000 0.451 560 K N -0.632 119.773 120.400 0.009 0.000 2.032 560 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 560 K C 1.667 178.284 176.600 0.029 0.000 1.048 560 K CA 1.853 58.151 56.287 0.018 0.000 0.927 560 K CB -0.254 32.259 32.500 0.022 0.000 0.712 560 K HN 0.435 nan 8.250 nan 0.000 0.441 561 N N 0.528 119.253 118.700 0.042 0.000 2.381 561 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 561 N C 1.357 176.895 175.510 0.047 0.000 1.025 561 N CA 1.001 54.083 53.050 0.054 0.000 0.888 561 N CB 0.028 38.562 38.487 0.079 0.000 0.965 561 N HN 0.293 nan 8.380 nan 0.000 0.438 562 L N -1.241 120.004 121.223 0.037 0.000 2.640 562 L HA 0.328 4.668 4.340 -0.000 0.000 0.230 562 L C 0.583 177.464 176.870 0.019 0.000 1.123 562 L CA -0.114 54.743 54.840 0.028 0.000 0.900 562 L CB -0.055 42.018 42.059 0.023 0.000 1.146 562 L HN 0.005 nan 8.230 nan 0.000 0.484 563 G N 1.790 110.601 108.800 0.018 0.000 2.531 563 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.283 563 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.283 563 G C -0.581 174.325 174.900 0.009 0.000 1.068 563 G CA -0.099 45.009 45.100 0.014 0.000 1.273 563 G HN 0.218 nan 8.290 nan 0.000 0.532 564 I N 0.000 120.573 120.570 0.005 0.000 2.984 564 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 564 I CA 0.000 61.300 61.300 0.001 0.000 1.566 564 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494