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_G 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 0.000 176.533 176.600 -0.112 0.000 0.988 309 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 309 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 310 L N 2.181 123.318 121.223 -0.144 0.000 2.551 310 L HA 0.025 4.366 4.340 0.001 0.000 0.228 310 L C 2.625 179.418 176.870 -0.127 0.000 1.153 310 L CA 2.686 57.416 54.840 -0.184 0.000 0.851 310 L CB -0.596 41.272 42.059 -0.319 0.000 0.959 310 L HN 1.068 nan 8.230 nan 0.000 0.451 311 T N -3.055 111.442 114.554 -0.094 0.000 2.977 311 T HA -0.077 4.274 4.350 0.001 0.000 0.271 311 T C 1.730 176.402 174.700 -0.046 0.000 1.105 311 T CA 1.302 63.366 62.100 -0.060 0.000 1.116 311 T CB -0.130 68.713 68.868 -0.042 0.000 0.878 311 T HN 0.398 nan 8.240 nan 0.000 0.509 312 G N 0.472 109.240 108.800 -0.053 0.000 2.524 312 G HA2 0.192 4.153 3.960 0.001 0.000 0.210 312 G HA3 0.192 4.153 3.960 0.001 0.000 0.210 312 G C 1.966 176.839 174.900 -0.045 0.000 1.187 312 G CA 0.836 45.910 45.100 -0.042 0.000 0.825 312 G HN 0.671 nan 8.290 nan 0.000 0.558 313 R N 0.148 120.610 120.500 -0.063 0.000 2.097 313 R HA -0.045 4.296 4.340 0.001 0.000 0.236 313 R C 0.993 177.266 176.300 -0.045 0.000 1.135 313 R CA 2.013 58.076 56.100 -0.062 0.000 0.934 313 R CB -1.089 29.156 30.300 -0.092 0.000 0.846 313 R HN 0.414 nan 8.270 nan 0.000 0.431 314 D N -1.357 119.012 120.400 -0.052 0.000 2.336 314 D HA 0.277 4.917 4.640 0.001 0.000 0.248 314 D C -2.306 174.002 176.300 0.012 0.000 1.326 314 D CA -2.229 51.773 54.000 0.005 0.000 0.973 314 D CB 1.871 42.719 40.800 0.080 0.000 1.255 314 D HN 0.064 nan 8.370 nan 0.000 0.558 315 P HA 0.068 nan 4.420 nan 0.000 0.234 315 P C 0.148 177.450 177.300 0.002 0.000 1.167 315 P CA 0.555 63.648 63.100 -0.011 0.000 0.763 315 P CB 0.570 32.260 31.700 -0.016 0.000 0.835 316 D N -1.828 118.588 120.400 0.027 0.000 2.395 316 D HA 0.082 4.722 4.640 0.001 0.000 0.213 316 D C 1.312 177.658 176.300 0.076 0.000 1.110 316 D CA -0.413 53.603 54.000 0.027 0.000 0.835 316 D CB -0.340 40.451 40.800 -0.014 0.000 0.965 316 D HN 0.092 nan 8.370 nan 0.000 0.505 317 F N 1.888 121.803 119.950 -0.059 0.000 2.063 317 F HA -0.322 4.206 4.527 0.001 0.000 0.298 317 F C 2.184 178.041 175.800 0.095 0.000 1.109 317 F CA 2.010 59.998 58.000 -0.020 0.000 1.212 317 F CB -0.045 38.907 39.000 -0.080 0.000 0.973 317 F HN 0.107 nan 8.300 nan 0.000 0.480 318 H N -1.203 117.867 119.070 0.000 0.000 2.353 318 H HA -0.149 4.407 4.556 0.001 0.000 0.300 318 H C 2.403 177.700 175.328 -0.051 0.000 1.090 318 H CA 1.015 57.017 56.048 -0.075 0.000 1.327 318 H CB -0.198 29.594 29.762 0.051 0.000 1.383 318 H HN 0.211 nan 8.280 nan 0.000 0.508 319 R N 1.228 121.812 120.500 0.140 0.000 2.091 319 R HA -0.150 4.191 4.340 0.001 0.000 0.238 319 R C 2.480 178.844 176.300 0.107 0.000 1.136 319 R CA 1.476 57.654 56.100 0.129 0.000 0.959 319 R CB -0.036 30.318 30.300 0.091 0.000 0.856 319 R HN 0.229 nan 8.270 nan 0.000 0.437 320 R N 0.388 120.901 120.500 0.021 0.000 2.062 320 R HA -0.105 4.236 4.340 0.001 0.000 0.229 320 R C 1.930 178.236 176.300 0.011 0.000 1.128 320 R CA 1.559 57.661 56.100 0.004 0.000 0.960 320 R CB -0.179 30.102 30.300 -0.032 0.000 0.855 320 R HN 0.280 nan 8.270 nan 0.000 0.432 321 E N 0.579 120.686 120.200 -0.154 0.000 2.058 321 E HA -0.229 4.122 4.350 0.001 0.000 0.194 321 E C 2.038 178.637 176.600 -0.003 0.000 0.997 321 E CA 1.436 57.740 56.400 -0.160 0.000 0.801 321 E CB -0.150 29.334 29.700 -0.361 0.000 0.746 321 E HN 0.234 nan 8.360 nan 0.000 0.450 322 L N 0.941 122.190 121.223 0.045 0.000 2.012 322 L HA -0.185 4.156 4.340 0.001 0.000 0.210 322 L C 2.100 179.064 176.870 0.157 0.000 1.073 322 L CA 1.797 56.696 54.840 0.098 0.000 0.748 322 L CB -0.682 41.448 42.059 0.119 0.000 0.891 322 L HN 0.328 nan 8.230 nan 0.000 0.431 323 W N 0.756 122.074 121.300 0.029 0.000 2.353 323 W HA -0.226 4.434 4.660 0.001 0.000 0.319 323 W C 2.296 178.841 176.519 0.043 0.000 1.207 323 W CA 2.136 59.510 57.345 0.048 0.000 1.291 323 W CB -0.311 29.177 29.460 0.047 0.000 1.159 323 W HN 0.305 nan 8.180 nan 0.000 0.478 324 E N 0.154 120.560 120.200 0.344 0.000 2.110 324 E HA -0.168 4.183 4.350 0.001 0.000 0.193 324 E C 2.412 179.073 176.600 0.102 0.000 0.988 324 E CA 1.473 58.012 56.400 0.232 0.000 0.804 324 E CB -0.426 29.373 29.700 0.165 0.000 0.745 324 E HN 0.213 nan 8.360 nan 0.000 0.458 325 A N 0.974 123.837 122.820 0.071 0.000 1.884 325 A HA -0.261 4.060 4.320 0.001 0.000 0.219 325 A C 2.153 179.765 177.584 0.046 0.000 1.197 325 A CA 1.690 53.750 52.037 0.038 0.000 0.637 325 A CB -0.765 18.258 19.000 0.039 0.000 0.827 325 A HN 0.241 nan 8.150 nan 0.000 0.450 326 I N -1.034 119.569 120.570 0.055 0.000 2.315 326 I HA -0.169 4.002 4.170 0.001 0.000 0.248 326 I C 2.532 178.697 176.117 0.079 0.000 1.117 326 I CA 1.027 62.397 61.300 0.118 0.000 1.404 326 I CB -0.286 37.693 38.000 -0.034 0.000 1.071 326 I HN 0.251 nan 8.210 nan 0.000 0.419 327 E N 1.061 121.240 120.200 -0.034 0.000 2.058 327 E HA -0.232 4.118 4.350 0.001 0.000 0.194 327 E C 2.317 178.933 176.600 0.027 0.000 0.997 327 E CA 1.720 58.121 56.400 0.002 0.000 0.801 327 E CB -0.300 29.444 29.700 0.074 0.000 0.746 327 E HN 0.486 nan 8.360 nan 0.000 0.450 328 A N -0.872 121.953 122.820 0.009 0.000 1.969 328 A HA 0.072 4.393 4.320 0.001 0.000 0.218 328 A C 1.891 179.407 177.584 -0.113 0.000 1.169 328 A CA 2.160 54.179 52.037 -0.031 0.000 0.635 328 A CB -0.213 18.770 19.000 -0.028 0.000 0.810 328 A HN 0.388 nan 8.150 nan 0.000 0.445 329 G N -0.833 107.851 108.800 -0.194 0.000 2.231 329 G HA2 -0.160 3.801 3.960 0.001 0.000 0.206 329 G HA3 -0.160 3.801 3.960 0.001 0.000 0.206 329 G C -0.371 173.992 174.900 -0.895 0.000 0.996 329 G CA 0.120 44.859 45.100 -0.600 0.000 0.645 329 G HN 0.542 nan 8.290 nan 0.000 0.498 330 D N 1.573 121.732 120.400 -0.403 0.000 2.455 330 D HA 0.289 4.930 4.640 0.001 0.000 0.234 330 D C 0.140 176.377 176.300 -0.106 0.000 1.224 330 D CA -0.002 53.834 54.000 -0.274 0.000 0.999 330 D CB -0.499 40.223 40.800 -0.129 0.000 1.072 330 D HN 0.353 nan 8.370 nan 0.000 0.514 331 F N 2.013 121.939 119.950 -0.040 0.000 2.471 331 F HA 0.161 4.689 4.527 0.001 0.000 0.365 331 F C -1.400 174.373 175.800 -0.045 0.000 1.095 331 F CA -2.276 55.702 58.000 -0.036 0.000 1.174 331 F CB 0.331 39.313 39.000 -0.029 0.000 1.105 331 F HN -0.061 nan 8.300 nan 0.000 0.535 332 P HA -0.040 nan 4.420 nan 0.000 0.263 332 P C -0.862 176.418 177.300 -0.035 0.000 1.175 332 P CA 0.506 63.614 63.100 0.014 0.000 0.761 332 P CB 0.495 32.278 31.700 0.138 0.000 0.794 333 E N 1.793 121.835 120.200 -0.264 0.000 2.277 333 E HA 0.506 4.856 4.350 0.001 0.000 0.266 333 E C -1.019 175.292 176.600 -0.482 0.000 0.901 333 E CA -0.577 55.717 56.400 -0.177 0.000 0.782 333 E CB 1.587 31.238 29.700 -0.081 0.000 1.228 333 E HN 0.381 nan 8.360 nan 0.000 0.424 334 Y N 0.027 120.330 120.300 0.005 0.000 2.534 334 Y HA 0.266 4.816 4.550 0.001 0.000 0.345 334 Y C -0.380 175.516 175.900 -0.006 0.000 1.031 334 Y CA -0.873 57.227 58.100 -0.001 0.000 1.022 334 Y CB 2.186 40.644 38.460 -0.003 0.000 1.292 334 Y HN 0.425 nan 8.280 nan 0.000 0.459 335 E N 2.412 122.693 120.200 0.134 0.000 2.151 335 E HA 0.438 4.789 4.350 0.001 0.000 0.275 335 E C -1.656 174.981 176.600 0.062 0.000 0.936 335 E CA -1.014 55.423 56.400 0.063 0.000 0.777 335 E CB 1.374 31.087 29.700 0.022 0.000 1.108 335 E HN 0.567 nan 8.360 nan 0.000 0.401 336 L N 4.005 125.243 121.223 0.025 0.000 2.276 336 L HA 0.617 4.958 4.340 0.001 0.000 0.286 336 L C -0.288 176.546 176.870 -0.059 0.000 1.061 336 L CA 0.228 55.079 54.840 0.018 0.000 0.807 336 L CB 1.177 43.247 42.059 0.019 0.000 1.177 336 L HN 0.508 nan 8.230 nan 0.000 0.429 337 G N 4.375 113.174 108.800 -0.001 0.000 2.519 337 G HA2 0.547 4.508 3.960 0.001 0.000 0.307 337 G HA3 0.547 4.508 3.960 0.001 0.000 0.307 337 G C -1.465 173.533 174.900 0.163 0.000 1.266 337 G CA -0.597 44.475 45.100 -0.046 0.000 0.970 337 G HN 0.509 nan 8.290 nan 0.000 0.481 338 F N 0.311 120.264 119.950 0.005 0.000 2.443 338 F HA 0.363 4.890 4.527 0.001 0.000 0.335 338 F C 0.642 176.446 175.800 0.005 0.000 1.104 338 F CA -0.987 57.014 58.000 0.000 0.000 1.013 338 F CB 2.126 41.123 39.000 -0.005 0.000 1.136 338 F HN 0.096 nan 8.300 nan 0.000 0.470 339 Q N 4.427 124.339 119.800 0.188 0.000 2.294 339 Q HA 0.452 4.793 4.340 0.001 0.000 0.257 339 Q C -0.991 175.060 176.000 0.086 0.000 0.955 339 Q CA -0.344 55.526 55.803 0.111 0.000 0.936 339 Q CB 1.857 30.637 28.738 0.070 0.000 1.188 339 Q HN 0.549 nan 8.270 nan 0.000 0.420 340 L N 4.391 125.668 121.223 0.090 0.000 2.341 340 L HA 0.627 4.968 4.340 0.001 0.000 0.278 340 L C -0.538 176.363 176.870 0.053 0.000 1.005 340 L CA -0.660 54.217 54.840 0.062 0.000 0.818 340 L CB 1.418 43.528 42.059 0.085 0.000 1.259 340 L HN 0.520 nan 8.230 nan 0.000 0.418 341 I N 3.243 123.828 120.570 0.024 0.000 2.500 341 I HA 0.352 4.523 4.170 0.001 0.000 0.286 341 I C -2.172 173.951 176.117 0.009 0.000 1.063 341 I CA -1.638 59.688 61.300 0.042 0.000 1.062 341 I CB 2.070 40.091 38.000 0.035 0.000 1.223 341 I HN 0.381 nan 8.210 nan 0.000 0.435 342 P HA 0.078 nan 4.420 nan 0.000 0.270 342 P C 0.755 178.047 177.300 -0.014 0.000 1.223 342 P CA -0.282 62.816 63.100 -0.002 0.000 0.785 342 P CB 0.874 32.580 31.700 0.011 0.000 0.923 343 E N 1.276 121.461 120.200 -0.024 0.000 2.130 343 E HA -0.265 4.086 4.350 0.001 0.000 0.196 343 E C 1.486 178.080 176.600 -0.010 0.000 0.998 343 E CA 1.370 57.756 56.400 -0.024 0.000 0.806 343 E CB 0.027 29.731 29.700 0.007 0.000 0.738 343 E HN 0.577 nan 8.360 nan 0.000 0.459 344 E N -0.007 120.203 120.200 0.018 0.000 2.358 344 E HA -0.163 4.188 4.350 0.001 0.000 0.195 344 E C 0.591 177.215 176.600 0.040 0.000 1.010 344 E CA 0.918 57.345 56.400 0.044 0.000 0.856 344 E CB 0.011 29.742 29.700 0.052 0.000 0.795 344 E HN 0.237 nan 8.360 nan 0.000 0.504 345 D N 1.646 122.059 120.400 0.022 0.000 2.336 345 D HA -0.046 4.594 4.640 0.001 0.000 0.229 345 D C 1.409 177.731 176.300 0.036 0.000 1.061 345 D CA 0.216 54.242 54.000 0.043 0.000 0.875 345 D CB -0.030 40.814 40.800 0.074 0.000 0.904 345 D HN 0.425 nan 8.370 nan 0.000 0.525 346 E N -0.223 119.900 120.200 -0.129 0.000 2.136 346 E HA -0.226 4.125 4.350 0.001 0.000 0.202 346 E C 0.295 176.594 176.600 -0.502 0.000 1.019 346 E CA 1.171 57.301 56.400 -0.449 0.000 0.819 346 E CB -0.003 29.176 29.700 -0.869 0.000 0.739 346 E HN 0.307 nan 8.360 nan 0.000 0.458 347 F N -0.692 119.309 119.950 0.084 0.000 2.772 347 F HA 0.309 4.837 4.527 0.001 0.000 0.302 347 F C 0.727 176.546 175.800 0.033 0.000 1.136 347 F CA -0.328 57.709 58.000 0.062 0.000 1.322 347 F CB 0.664 39.686 39.000 0.038 0.000 0.967 347 F HN -0.227 nan 8.300 nan 0.000 0.513 348 K N 0.305 120.779 120.400 0.124 0.000 2.469 348 K HA 0.218 4.539 4.320 0.001 0.000 0.201 348 K C -0.622 175.777 176.600 -0.336 0.000 1.028 348 K CA 0.120 56.342 56.287 -0.107 0.000 1.170 348 K CB 0.153 32.515 32.500 -0.230 0.000 0.874 348 K HN 0.131 nan 8.250 nan 0.000 0.507 349 F N -0.501 119.351 119.950 -0.163 0.000 2.598 349 F HA 0.172 4.700 4.527 0.001 0.000 0.327 349 F C 1.182 176.845 175.800 -0.228 0.000 1.057 349 F CA -1.172 56.651 58.000 -0.295 0.000 0.957 349 F CB 1.186 39.733 39.000 -0.756 0.000 1.278 349 F HN -0.183 nan 8.300 nan 0.000 0.484 350 D N 0.605 121.066 120.400 0.102 0.000 2.311 350 D HA -0.086 4.555 4.640 0.001 0.000 0.212 350 D C -0.278 176.166 176.300 0.241 0.000 0.972 350 D CA 1.586 55.709 54.000 0.206 0.000 0.887 350 D CB -0.167 40.850 40.800 0.361 0.000 0.915 350 D HN 0.281 nan 8.370 nan 0.000 0.497 351 F N -2.036 118.024 119.950 0.183 0.000 2.715 351 F HA 0.419 4.947 4.527 0.001 0.000 0.318 351 F C -0.759 175.059 175.800 0.029 0.000 1.141 351 F CA -1.587 56.450 58.000 0.062 0.000 0.950 351 F CB 0.855 39.846 39.000 -0.015 0.000 1.374 351 F HN -0.425 nan 8.300 nan 0.000 0.477 352 D N 1.817 122.329 120.400 0.187 0.000 2.295 352 D HA 0.229 4.870 4.640 0.001 0.000 0.248 352 D C 1.112 177.440 176.300 0.047 0.000 1.154 352 D CA -0.077 53.960 54.000 0.062 0.000 0.857 352 D CB 1.441 42.297 40.800 0.094 0.000 1.117 352 D HN 0.754 nan 8.370 nan 0.000 0.468 353 L N 3.313 124.487 121.223 -0.083 0.000 2.137 353 L HA -0.194 4.147 4.340 0.001 0.000 0.213 353 L C 1.737 178.584 176.870 -0.040 0.000 1.085 353 L CA 1.021 55.810 54.840 -0.084 0.000 0.760 353 L CB -0.102 41.838 42.059 -0.197 0.000 0.893 353 L HN 0.511 nan 8.230 nan 0.000 0.434 354 L N -0.983 120.235 121.223 -0.009 0.000 2.653 354 L HA 0.114 4.455 4.340 0.001 0.000 0.232 354 L C 0.163 177.000 176.870 -0.054 0.000 1.169 354 L CA -0.238 54.636 54.840 0.057 0.000 0.951 354 L CB -0.271 41.919 42.059 0.218 0.000 1.181 354 L HN 0.026 nan 8.230 nan 0.000 0.460 355 D N 2.109 122.267 120.400 -0.402 0.000 2.428 355 D HA 0.156 4.797 4.640 0.001 0.000 0.221 355 D C -1.560 174.527 176.300 -0.355 0.000 1.123 355 D CA -2.212 51.304 54.000 -0.806 0.000 0.869 355 D CB 1.522 41.636 40.800 -1.145 0.000 1.032 355 D HN -0.044 nan 8.370 nan 0.000 0.506 356 P HA -0.016 nan 4.420 nan 0.000 0.247 356 P C 0.539 177.758 177.300 -0.134 0.000 1.225 356 P CA 0.465 63.498 63.100 -0.112 0.000 0.768 356 P CB -0.081 31.599 31.700 -0.033 0.000 1.020 357 T N -3.875 110.564 114.554 -0.192 0.000 3.134 357 T HA 0.234 4.585 4.350 0.001 0.000 0.260 357 T C 0.513 175.044 174.700 -0.282 0.000 1.027 357 T CA -0.368 61.624 62.100 -0.181 0.000 0.913 357 T CB -0.033 68.756 68.868 -0.131 0.000 1.046 357 T HN -0.008 nan 8.240 nan 0.000 0.553 358 K N 1.971 122.144 120.400 -0.378 0.000 2.378 358 K HA 0.579 4.900 4.320 0.001 0.000 0.252 358 K C -0.949 175.416 176.600 -0.393 0.000 0.931 358 K CA -0.945 54.968 56.287 -0.623 0.000 0.794 358 K CB 2.809 34.715 32.500 -0.990 0.000 1.181 358 K HN 0.223 nan 8.250 nan 0.000 0.425 359 L N -0.217 120.889 121.223 -0.196 0.000 2.343 359 L HA 0.587 4.928 4.340 0.001 0.000 0.275 359 L C -0.179 176.591 176.870 -0.167 0.000 1.056 359 L CA -0.529 54.234 54.840 -0.127 0.000 0.804 359 L CB 0.457 42.497 42.059 -0.032 0.000 1.203 359 L HN 0.491 nan 8.230 nan 0.000 0.440 360 I N 3.789 124.339 120.570 -0.034 0.000 2.436 360 I HA 0.246 4.417 4.170 0.001 0.000 0.289 360 I C -1.840 174.339 176.117 0.103 0.000 1.083 360 I CA -1.475 59.891 61.300 0.111 0.000 1.372 360 I CB 0.542 38.584 38.000 0.071 0.000 1.408 360 I HN 0.537 nan 8.210 nan 0.000 0.516 361 P HA 0.063 nan 4.420 nan 0.000 0.271 361 P C 0.200 177.571 177.300 0.118 0.000 1.216 361 P CA -0.113 63.051 63.100 0.107 0.000 0.771 361 P CB 0.603 32.372 31.700 0.116 0.000 0.864 362 E N 2.519 122.768 120.200 0.081 0.000 2.110 362 E HA -0.195 4.156 4.350 0.001 0.000 0.193 362 E C 1.484 178.130 176.600 0.076 0.000 0.988 362 E CA 1.040 57.485 56.400 0.075 0.000 0.804 362 E CB -0.090 29.643 29.700 0.055 0.000 0.745 362 E HN 0.604 nan 8.360 nan 0.000 0.458 363 E N 1.418 121.659 120.200 0.069 0.000 2.265 363 E HA -0.165 4.186 4.350 0.001 0.000 0.196 363 E C 2.105 178.751 176.600 0.076 0.000 0.996 363 E CA 0.741 57.177 56.400 0.060 0.000 0.832 363 E CB -0.416 29.311 29.700 0.046 0.000 0.756 363 E HN 0.333 nan 8.360 nan 0.000 0.491 364 L N 0.467 121.760 121.223 0.117 0.000 2.071 364 L HA 0.017 4.357 4.340 0.001 0.000 0.201 364 L C 0.812 177.774 176.870 0.153 0.000 1.076 364 L CA 0.649 55.576 54.840 0.144 0.000 0.755 364 L CB 0.231 42.439 42.059 0.249 0.000 0.915 364 L HN -0.114 nan 8.230 nan 0.000 0.445 365 V N 1.101 121.124 119.914 0.180 0.000 2.325 365 V HA 0.305 4.426 4.120 0.001 0.000 0.280 365 V C -2.315 173.842 176.094 0.105 0.000 1.016 365 V CA -1.715 60.674 62.300 0.148 0.000 0.818 365 V CB 0.788 32.716 31.823 0.176 0.000 1.019 365 V HN 0.027 nan 8.190 nan 0.000 0.434 366 P HA 0.108 nan 4.420 nan 0.000 0.269 366 P C -0.207 177.132 177.300 0.065 0.000 1.215 366 P CA 0.061 63.199 63.100 0.063 0.000 0.780 366 P CB 1.205 32.934 31.700 0.048 0.000 0.898 367 V N 3.867 123.815 119.914 0.057 0.000 2.405 367 V HA 0.052 4.172 4.120 0.001 0.000 0.264 367 V C 0.939 177.057 176.094 0.040 0.000 1.048 367 V CA 0.247 62.583 62.300 0.060 0.000 0.966 367 V CB -0.296 31.559 31.823 0.054 0.000 1.015 367 V HN 0.498 nan 8.190 nan 0.000 0.477 368 Q N 4.397 124.220 119.800 0.039 0.000 2.337 368 Q HA 0.321 4.662 4.340 0.001 0.000 0.255 368 Q C 0.185 176.149 176.000 -0.060 0.000 0.997 368 Q CA -0.634 55.167 55.803 -0.003 0.000 0.925 368 Q CB 0.682 29.420 28.738 0.001 0.000 1.212 368 Q HN 0.757 nan 8.270 nan 0.000 0.436 369 R N 1.089 121.557 120.500 -0.054 0.000 2.500 369 R HA -0.047 4.294 4.340 0.001 0.000 0.281 369 R C -0.071 176.141 176.300 -0.147 0.000 0.953 369 R CA 0.103 56.155 56.100 -0.080 0.000 1.108 369 R CB 0.094 30.365 30.300 -0.049 0.000 0.901 369 R HN 0.407 nan 8.270 nan 0.000 0.410 370 V N 0.534 120.326 119.914 -0.203 0.000 3.294 370 V HA 0.409 4.530 4.120 0.001 0.000 0.255 370 V C 0.514 176.487 176.094 -0.201 0.000 1.528 370 V CA 0.900 63.020 62.300 -0.300 0.000 1.086 370 V CB 1.070 32.477 31.823 -0.693 0.000 0.906 370 V HN 1.073 nan 8.190 nan 0.000 0.433 371 G N -0.136 108.584 108.800 -0.134 0.000 2.451 371 G HA2 0.487 4.448 3.960 0.001 0.000 0.292 371 G HA3 0.487 4.448 3.960 0.001 0.000 0.292 371 G C -1.905 172.979 174.900 -0.027 0.000 1.427 371 G CA -0.555 44.503 45.100 -0.070 0.000 0.792 371 G HN 0.001 nan 8.290 nan 0.000 0.498 372 K N -0.061 120.335 120.400 -0.005 0.000 2.345 372 K HA 0.705 5.026 4.320 0.001 0.000 0.255 372 K C -0.563 176.060 176.600 0.038 0.000 0.934 372 K CA -0.763 55.536 56.287 0.021 0.000 0.801 372 K CB 1.834 34.342 32.500 0.013 0.000 1.137 372 K HN 0.620 nan 8.250 nan 0.000 0.424 373 M N 4.356 124.003 119.600 0.078 0.000 2.456 373 M HA 0.475 4.956 4.480 0.001 0.000 0.324 373 M C -1.751 174.622 176.300 0.122 0.000 1.124 373 M CA -0.721 54.630 55.300 0.085 0.000 0.959 373 M CB 1.792 34.444 32.600 0.087 0.000 1.692 373 M HN 0.340 nan 8.290 nan 0.000 0.444 374 V N 5.053 125.011 119.914 0.072 0.000 2.577 374 V HA 0.456 4.577 4.120 0.001 0.000 0.303 374 V C -1.115 174.974 176.094 -0.009 0.000 1.042 374 V CA -0.825 61.510 62.300 0.059 0.000 0.872 374 V CB 1.753 33.592 31.823 0.027 0.000 0.998 374 V HN 0.697 nan 8.190 nan 0.000 0.423 375 L N 5.524 126.756 121.223 0.015 0.000 2.257 375 L HA 0.515 4.856 4.340 0.001 0.000 0.290 375 L C 0.722 177.429 176.870 -0.271 0.000 1.044 375 L CA 0.206 55.008 54.840 -0.064 0.000 0.810 375 L CB 0.990 43.078 42.059 0.048 0.000 1.193 375 L HN 0.905 nan 8.230 nan 0.000 0.425 376 N N 2.152 120.572 118.700 -0.467 0.000 2.118 376 N HA 0.124 4.865 4.740 0.001 0.000 0.226 376 N C 0.083 175.227 175.510 -0.610 0.000 1.305 376 N CA -0.287 52.152 53.050 -1.018 0.000 0.890 376 N CB 0.716 38.454 38.487 -1.248 0.000 1.118 376 N HN 0.444 nan 8.380 nan 0.000 0.511 377 R N 0.372 120.665 120.500 -0.345 0.000 2.510 377 R HA 0.323 4.664 4.340 0.001 0.000 0.287 377 R C -1.274 174.870 176.300 -0.260 0.000 1.084 377 R CA -0.547 55.396 56.100 -0.262 0.000 0.934 377 R CB 0.990 31.171 30.300 -0.197 0.000 1.201 377 R HN 0.012 nan 8.270 nan 0.000 0.431 378 N N 3.902 122.367 118.700 -0.392 0.000 2.444 378 N HA 0.207 4.948 4.740 0.001 0.000 0.255 378 N C -2.132 173.223 175.510 -0.259 0.000 1.255 378 N CA -0.856 51.875 53.050 -0.532 0.000 0.933 378 N CB 0.551 38.164 38.487 -1.456 0.000 1.143 378 N HN 0.429 nan 8.380 nan 0.000 0.453 379 P HA 0.109 nan 4.420 nan 0.000 0.274 379 P C -0.145 177.240 177.300 0.141 0.000 1.260 379 P CA -0.101 63.029 63.100 0.050 0.000 0.793 379 P CB 1.138 32.903 31.700 0.108 0.000 1.048 380 D N -1.205 119.273 120.400 0.130 0.000 2.262 380 D HA -0.011 4.630 4.640 0.001 0.000 0.212 380 D C 0.535 176.964 176.300 0.215 0.000 0.964 380 D CA 1.097 55.199 54.000 0.170 0.000 0.875 380 D CB 0.297 41.159 40.800 0.104 0.000 0.996 380 D HN 0.390 nan 8.370 nan 0.000 0.497 381 N N -0.083 118.729 118.700 0.186 0.000 2.461 381 N HA 0.018 4.759 4.740 0.001 0.000 0.284 381 N C 0.010 175.660 175.510 0.235 0.000 1.049 381 N CA -0.355 52.821 53.050 0.209 0.000 0.889 381 N CB 1.721 40.310 38.487 0.170 0.000 1.365 381 N HN -0.187 nan 8.380 nan 0.000 0.499 382 F N 4.552 124.599 119.950 0.161 0.000 2.046 382 F HA -0.174 4.354 4.527 0.001 0.000 0.297 382 F C 1.778 177.668 175.800 0.151 0.000 1.123 382 F CA 1.610 59.701 58.000 0.153 0.000 1.199 382 F CB -0.271 38.801 39.000 0.119 0.000 0.972 382 F HN 0.615 nan 8.300 nan 0.000 0.474 383 F N 0.935 121.038 119.950 0.254 0.000 2.043 383 F HA -0.233 4.295 4.527 0.001 0.000 0.297 383 F C 2.375 178.173 175.800 -0.003 0.000 1.121 383 F CA 2.105 60.180 58.000 0.125 0.000 1.199 383 F CB -1.064 38.023 39.000 0.145 0.000 0.968 383 F HN 0.046 nan 8.300 nan 0.000 0.478 384 A N -0.411 122.513 122.820 0.173 0.000 1.917 384 A HA -0.241 4.080 4.320 0.001 0.000 0.219 384 A C 2.094 179.602 177.584 -0.127 0.000 1.182 384 A CA 2.299 54.359 52.037 0.038 0.000 0.633 384 A CB -0.798 18.277 19.000 0.125 0.000 0.819 384 A HN 0.640 nan 8.150 nan 0.000 0.448 385 E N -1.791 118.338 120.200 -0.120 0.000 2.175 385 E HA -0.054 4.297 4.350 0.001 0.000 0.195 385 E C 2.012 178.478 176.600 -0.223 0.000 0.934 385 E CA 0.390 56.706 56.400 -0.141 0.000 0.870 385 E CB -0.117 29.541 29.700 -0.071 0.000 0.838 385 E HN 0.564 nan 8.360 nan 0.000 0.474 386 N N 1.418 119.905 118.700 -0.356 0.000 2.124 386 N HA -0.171 4.569 4.740 0.001 0.000 0.188 386 N C 1.814 177.067 175.510 -0.429 0.000 1.045 386 N CA 1.479 54.241 53.050 -0.481 0.000 0.846 386 N CB -0.015 37.846 38.487 -1.043 0.000 1.020 386 N HN -0.064 nan 8.380 nan 0.000 0.432 387 E N 0.747 120.627 120.200 -0.534 0.000 2.085 387 E HA -0.110 4.241 4.350 0.001 0.000 0.194 387 E C 1.800 178.185 176.600 -0.359 0.000 0.994 387 E CA 1.467 57.651 56.400 -0.360 0.000 0.801 387 E CB -0.184 29.328 29.700 -0.313 0.000 0.743 387 E HN 0.488 nan 8.360 nan 0.000 0.453 388 Q N -0.282 119.241 119.800 -0.461 0.000 2.472 388 Q HA 0.166 4.507 4.340 0.001 0.000 0.208 388 Q C 0.088 175.955 176.000 -0.222 0.000 0.958 388 Q CA 0.274 55.868 55.803 -0.348 0.000 0.932 388 Q CB 0.235 28.755 28.738 -0.363 0.000 1.007 388 Q HN 0.232 nan 8.270 nan 0.000 0.508 389 A N 1.023 123.716 122.820 -0.211 0.000 2.462 389 A HA 0.461 4.782 4.320 0.001 0.000 0.243 389 A C -0.190 177.275 177.584 -0.199 0.000 1.076 389 A CA 0.170 52.062 52.037 -0.241 0.000 0.773 389 A CB 0.296 19.134 19.000 -0.270 0.000 1.010 389 A HN 0.262 nan 8.150 nan 0.000 0.493 390 A N 2.071 124.733 122.820 -0.262 0.000 2.311 390 A HA 0.704 5.025 4.320 0.001 0.000 0.306 390 A C -0.835 176.652 177.584 -0.163 0.000 1.189 390 A CA -0.396 51.566 52.037 -0.126 0.000 0.791 390 A CB 0.323 19.258 19.000 -0.109 0.000 1.172 390 A HN 0.638 nan 8.150 nan 0.000 0.481 391 F N 0.959 120.948 119.950 0.066 0.000 2.450 391 F HA 0.649 5.176 4.527 0.001 0.000 0.332 391 F C 0.313 176.130 175.800 0.029 0.000 1.093 391 F CA -0.008 58.025 58.000 0.056 0.000 1.003 391 F CB 2.062 41.056 39.000 -0.010 0.000 1.151 391 F HN 0.765 nan 8.300 nan 0.000 0.474 392 H N 3.329 122.359 119.070 -0.068 0.000 3.099 392 H HA 0.280 4.837 4.556 0.002 0.000 0.342 392 H C -2.416 172.643 175.328 -0.448 0.000 1.054 392 H CA -1.624 54.144 56.048 -0.466 0.000 1.328 392 H CB 2.584 32.026 29.762 -0.533 0.000 1.876 392 H HN 0.205 nan 8.280 nan 0.000 0.495 393 P HA -0.018 nan 4.420 nan 0.000 0.226 393 P C 1.243 178.322 177.300 -0.368 0.000 1.153 393 P CA 1.304 64.058 63.100 -0.576 0.000 0.777 393 P CB 0.090 31.449 31.700 -0.567 0.000 0.794 394 G N -0.873 107.513 108.800 -0.690 0.000 2.509 394 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 394 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 394 G C 0.467 175.535 174.900 0.281 0.000 1.124 394 G CA 0.106 45.248 45.100 0.070 0.000 0.776 394 G HN 0.441 nan 8.290 nan 0.000 0.547 395 H N 0.656 119.822 119.070 0.161 0.000 3.014 395 H HA 0.376 4.932 4.556 0.001 0.000 0.266 395 H C 0.585 175.920 175.328 0.012 0.000 1.455 395 H CA -0.793 55.305 56.048 0.083 0.000 1.402 395 H CB 0.045 29.856 29.762 0.081 0.000 1.626 395 H HN 0.369 nan 8.280 nan 0.000 0.520 396 I N -0.368 120.250 120.570 0.081 0.000 3.237 396 I HA 0.716 4.887 4.170 0.001 0.000 0.308 396 I C -0.344 175.742 176.117 -0.052 0.000 1.093 396 I CA -1.379 59.907 61.300 -0.023 0.000 1.001 396 I CB 1.962 39.879 38.000 -0.138 0.000 1.245 396 I HN 0.118 nan 8.210 nan 0.000 0.485 397 V N -2.443 117.479 119.914 0.013 0.000 3.102 397 V HA 0.637 4.757 4.120 0.001 0.000 0.312 397 V C -2.814 173.419 176.094 0.231 0.000 1.135 397 V CA -2.472 59.878 62.300 0.084 0.000 1.022 397 V CB 0.866 32.722 31.823 0.055 0.000 1.056 397 V HN 0.639 nan 8.190 nan 0.000 0.436 398 P HA 0.325 nan 4.420 nan 0.000 0.260 398 P C 0.940 178.278 177.300 0.063 0.000 1.172 398 P CA 1.983 65.199 63.100 0.194 0.000 0.760 398 P CB 0.470 32.244 31.700 0.124 0.000 0.773 399 G N 1.789 110.584 108.800 -0.009 0.000 2.316 399 G HA2 -0.150 3.811 3.960 0.001 0.000 0.203 399 G HA3 -0.150 3.811 3.960 0.001 0.000 0.203 399 G C -0.200 174.671 174.900 -0.048 0.000 0.999 399 G CA -0.413 44.671 45.100 -0.027 0.000 0.649 399 G HN 0.450 nan 8.290 nan 0.000 0.489 400 L N -0.014 121.196 121.223 -0.022 0.000 2.286 400 L HA 0.957 5.297 4.340 0.001 0.000 0.265 400 L C -0.298 176.521 176.870 -0.085 0.000 1.012 400 L CA -1.032 53.762 54.840 -0.077 0.000 0.818 400 L CB 1.977 43.989 42.059 -0.079 0.000 1.337 400 L HN 0.129 nan 8.230 nan 0.000 0.438 401 D N -1.140 119.135 120.400 -0.209 0.000 2.807 401 D HA 0.339 4.980 4.640 0.001 0.000 0.279 401 D C -1.392 174.701 176.300 -0.346 0.000 1.247 401 D CA -0.404 53.410 54.000 -0.311 0.000 0.749 401 D CB 1.417 42.157 40.800 -0.101 0.000 1.264 401 D HN 0.123 nan 8.370 nan 0.000 0.421 402 F N 0.034 120.043 119.950 0.097 0.000 2.321 402 F HA 0.594 5.121 4.527 0.001 0.000 0.318 402 F C 1.556 177.386 175.800 0.049 0.000 1.129 402 F CA -0.228 57.804 58.000 0.054 0.000 1.074 402 F CB 0.951 39.989 39.000 0.063 0.000 1.432 402 F HN 0.227 nan 8.300 nan 0.000 0.502 403 T N -3.186 111.531 114.554 0.273 0.000 2.831 403 T HA 0.315 4.666 4.350 0.001 0.000 0.287 403 T C -0.116 174.677 174.700 0.155 0.000 1.070 403 T CA -1.009 61.194 62.100 0.171 0.000 1.010 403 T CB 1.178 70.106 68.868 0.100 0.000 1.264 403 T HN 0.360 nan 8.240 nan 0.000 0.532 404 N N 1.512 120.288 118.700 0.126 0.000 2.485 404 N HA 0.071 4.811 4.740 0.001 0.000 0.199 404 N C -0.037 175.540 175.510 0.112 0.000 1.236 404 N CA 0.063 53.175 53.050 0.105 0.000 0.852 404 N CB -0.498 38.047 38.487 0.097 0.000 1.018 404 N HN 0.694 nan 8.380 nan 0.000 0.457 405 D N 2.133 122.604 120.400 0.119 0.000 2.451 405 D HA -0.041 4.600 4.640 0.001 0.000 0.254 405 D C -1.402 174.967 176.300 0.114 0.000 1.204 405 D CA -1.240 52.846 54.000 0.143 0.000 0.896 405 D CB 1.214 42.072 40.800 0.098 0.000 1.136 405 D HN 0.147 nan 8.370 nan 0.000 0.499 406 P HA -0.101 nan 4.420 nan 0.000 0.237 406 P C 1.355 178.692 177.300 0.062 0.000 1.178 406 P CA 0.049 63.190 63.100 0.067 0.000 0.766 406 P CB 0.411 32.128 31.700 0.029 0.000 0.876 407 L N -0.221 121.053 121.223 0.085 0.000 2.168 407 L HA 0.051 4.392 4.340 0.001 0.000 0.203 407 L C 2.297 179.191 176.870 0.041 0.000 1.078 407 L CA 1.222 56.097 54.840 0.059 0.000 0.780 407 L CB -1.553 40.541 42.059 0.059 0.000 0.939 407 L HN -0.160 nan 8.230 nan 0.000 0.451 408 L N -0.555 120.686 121.223 0.031 0.000 2.056 408 L HA -0.173 4.168 4.340 0.001 0.000 0.207 408 L C 2.430 179.271 176.870 -0.048 0.000 1.078 408 L CA 1.695 56.532 54.840 -0.004 0.000 0.749 408 L CB -0.877 41.184 42.059 0.003 0.000 0.901 408 L HN 0.338 nan 8.230 nan 0.000 0.433 409 Q N 0.085 119.861 119.800 -0.040 0.000 2.096 409 Q HA -0.211 4.130 4.340 0.001 0.000 0.208 409 Q C 2.121 178.106 176.000 -0.024 0.000 0.993 409 Q CA 1.989 57.751 55.803 -0.068 0.000 0.862 409 Q CB -0.993 27.728 28.738 -0.029 0.000 0.915 409 Q HN 0.718 nan 8.270 nan 0.000 0.416 410 G N 0.539 109.347 108.800 0.013 0.000 2.422 410 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 410 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 410 G C 1.552 176.529 174.900 0.128 0.000 1.146 410 G CA 0.536 45.669 45.100 0.053 0.000 0.769 410 G HN 0.251 nan 8.290 nan 0.000 0.547 411 R N -0.323 120.244 120.500 0.112 0.000 2.105 411 R HA 0.044 4.385 4.340 0.001 0.000 0.239 411 R C 2.565 179.035 176.300 0.283 0.000 1.135 411 R CA 0.851 57.087 56.100 0.226 0.000 0.967 411 R CB -0.384 30.044 30.300 0.214 0.000 0.861 411 R HN 0.338 nan 8.270 nan 0.000 0.442 412 L N -0.406 120.880 121.223 0.104 0.000 2.187 412 L HA -0.222 4.119 4.340 0.001 0.000 0.213 412 L C 2.201 179.243 176.870 0.286 0.000 1.100 412 L CA 1.213 56.108 54.840 0.093 0.000 0.765 412 L CB -0.393 41.565 42.059 -0.169 0.000 0.904 412 L HN 0.230 nan 8.230 nan 0.000 0.437 413 F N -0.267 119.740 119.950 0.095 0.000 2.270 413 F HA -0.139 4.389 4.527 0.001 0.000 0.295 413 F C 2.736 178.562 175.800 0.043 0.000 1.087 413 F CA 1.383 59.411 58.000 0.047 0.000 1.365 413 F CB -0.111 38.892 39.000 0.004 0.000 1.056 413 F HN -0.068 nan 8.300 nan 0.000 0.506 414 S N -0.662 115.064 115.700 0.043 0.000 2.371 414 S HA -0.181 4.289 4.470 0.001 0.000 0.224 414 S C 1.972 176.408 174.600 -0.273 0.000 1.029 414 S CA 1.115 59.205 58.200 -0.183 0.000 0.978 414 S CB -0.839 62.296 63.200 -0.108 0.000 0.833 414 S HN 0.520 nan 8.310 nan 0.000 0.466 415 Y N 1.471 121.781 120.300 0.016 0.000 2.483 415 Y HA -0.015 4.535 4.550 0.001 0.000 0.291 415 Y C 2.864 178.456 175.900 -0.513 0.000 1.143 415 Y CA 1.289 59.390 58.100 0.002 0.000 1.289 415 Y CB -0.642 38.555 38.460 1.229 0.000 0.983 415 Y HN 0.277 nan 8.280 nan 0.000 0.556 416 T N -0.773 113.436 114.554 -0.575 0.000 2.755 416 T HA -0.143 4.207 4.350 0.001 0.000 0.251 416 T C 1.511 175.982 174.700 -0.381 0.000 1.044 416 T CA 1.364 63.171 62.100 -0.490 0.000 1.154 416 T CB -0.385 68.227 68.868 -0.427 0.000 0.866 416 T HN 0.329 nan 8.240 nan 0.000 0.416 417 D N 0.284 120.399 120.400 -0.474 0.000 2.157 417 D HA -0.150 4.491 4.640 0.001 0.000 0.191 417 D C 2.089 178.217 176.300 -0.287 0.000 1.004 417 D CA 1.852 55.600 54.000 -0.421 0.000 0.854 417 D CB -0.303 40.090 40.800 -0.678 0.000 0.936 417 D HN 0.303 nan 8.370 nan 0.000 0.446 418 T N -1.325 113.053 114.554 -0.293 0.000 2.995 418 T HA -0.096 4.255 4.350 0.001 0.000 0.269 418 T C 1.610 176.169 174.700 -0.234 0.000 1.091 418 T CA 0.759 62.724 62.100 -0.225 0.000 1.128 418 T CB -0.171 68.565 68.868 -0.221 0.000 0.891 418 T HN 0.101 nan 8.240 nan 0.000 0.492 419 Q N 0.897 120.491 119.800 -0.342 0.000 2.170 419 Q HA -0.005 4.336 4.340 0.001 0.000 0.203 419 Q C 2.206 178.046 176.000 -0.267 0.000 0.976 419 Q CA 0.843 56.364 55.803 -0.471 0.000 0.858 419 Q CB -0.532 27.538 28.738 -1.113 0.000 0.907 419 Q HN 0.476 nan 8.270 nan 0.000 0.433 420 I N 0.815 121.288 120.570 -0.162 0.000 2.335 420 I HA -0.217 3.954 4.170 0.001 0.000 0.251 420 I C 2.269 178.368 176.117 -0.030 0.000 1.129 420 I CA 1.763 63.037 61.300 -0.042 0.000 1.402 420 I CB -1.324 36.660 38.000 -0.027 0.000 1.069 420 I HN 0.217 nan 8.210 nan 0.000 0.424 421 S N -0.288 115.379 115.700 -0.055 0.000 2.468 421 S HA -0.010 4.461 4.470 0.001 0.000 0.226 421 S C 2.181 176.764 174.600 -0.028 0.000 1.051 421 S CA -0.033 58.150 58.200 -0.028 0.000 0.943 421 S CB -0.175 63.009 63.200 -0.026 0.000 0.810 421 S HN 0.307 nan 8.310 nan 0.000 0.509 422 R N 0.735 121.199 120.500 -0.061 0.000 2.075 422 R HA 0.203 4.544 4.340 0.001 0.000 0.232 422 R C 1.449 177.720 176.300 -0.048 0.000 1.126 422 R CA 1.399 57.464 56.100 -0.057 0.000 0.963 422 R CB -0.196 30.047 30.300 -0.094 0.000 0.858 422 R HN 0.445 nan 8.270 nan 0.000 0.435 423 L N -0.773 120.408 121.223 -0.070 0.000 2.728 423 L HA 0.311 4.652 4.340 0.001 0.000 0.238 423 L C 0.656 177.542 176.870 0.026 0.000 1.143 423 L CA 0.305 55.126 54.840 -0.032 0.000 0.937 423 L CB 1.083 43.109 42.059 -0.054 0.000 1.225 423 L HN 0.536 nan 8.230 nan 0.000 0.507 424 G N 0.401 109.217 108.800 0.027 0.000 2.160 424 G HA2 -0.045 3.915 3.960 0.001 0.000 0.244 424 G HA3 -0.045 3.915 3.960 0.001 0.000 0.244 424 G C 0.448 175.394 174.900 0.076 0.000 1.022 424 G CA 0.133 45.264 45.100 0.052 0.000 0.741 424 G HN 0.802 nan 8.290 nan 0.000 0.508 425 G N -1.481 107.375 108.800 0.093 0.000 2.346 425 G HA2 0.505 4.466 3.960 0.001 0.000 0.294 425 G HA3 0.505 4.466 3.960 0.001 0.000 0.294 425 G C -2.147 172.889 174.900 0.227 0.000 1.294 425 G CA 0.254 45.428 45.100 0.123 0.000 0.962 425 G HN 0.614 nan 8.290 nan 0.000 0.508 426 P HA 0.189 nan 4.420 nan 0.000 0.257 426 P C 0.240 177.612 177.300 0.119 0.000 1.325 426 P CA 0.275 63.502 63.100 0.213 0.000 0.850 426 P CB 0.070 31.843 31.700 0.122 0.000 1.324 427 N N 0.060 118.819 118.700 0.098 0.000 2.273 427 N HA 0.085 4.826 4.740 0.001 0.000 0.231 427 N C 1.021 176.404 175.510 -0.212 0.000 1.134 427 N CA -0.243 52.772 53.050 -0.060 0.000 0.856 427 N CB -0.511 37.952 38.487 -0.041 0.000 1.068 427 N HN 0.231 nan 8.380 nan 0.000 0.510 428 F N 0.764 120.709 119.950 -0.008 0.000 2.408 428 F HA -0.089 4.438 4.527 0.001 0.000 0.300 428 F C 2.125 177.861 175.800 -0.108 0.000 1.090 428 F CA 0.862 58.816 58.000 -0.076 0.000 1.427 428 F CB -0.704 38.271 39.000 -0.042 0.000 1.070 428 F HN 0.155 nan 8.300 nan 0.000 0.549 429 H N 0.194 118.848 119.070 -0.694 0.000 2.555 429 H HA 0.119 4.676 4.556 0.001 0.000 0.269 429 H C 1.014 176.147 175.328 -0.325 0.000 0.988 429 H CA 1.098 56.839 56.048 -0.513 0.000 1.178 429 H CB -0.707 28.635 29.762 -0.699 0.000 1.373 429 H HN 0.515 nan 8.280 nan 0.000 0.588 430 E N 1.186 120.927 120.200 -0.765 0.000 2.299 430 E HA 0.117 4.468 4.350 0.001 0.000 0.193 430 E C 0.522 176.971 176.600 -0.252 0.000 0.998 430 E CA -0.159 55.960 56.400 -0.469 0.000 0.851 430 E CB 0.403 29.849 29.700 -0.423 0.000 0.795 430 E HN 0.451 nan 8.360 nan 0.000 0.492 431 I N 2.928 123.365 120.570 -0.223 0.000 2.752 431 I HA -0.096 4.075 4.170 0.001 0.000 0.289 431 I C -1.572 174.470 176.117 -0.125 0.000 1.197 431 I CA -1.144 60.064 61.300 -0.153 0.000 1.432 431 I CB 0.121 38.047 38.000 -0.122 0.000 1.359 431 I HN -0.173 nan 8.210 nan 0.000 0.571 432 P HA -0.245 nan 4.420 nan 0.000 0.213 432 P C 1.828 179.074 177.300 -0.091 0.000 1.176 432 P CA 1.275 64.329 63.100 -0.077 0.000 0.919 432 P CB 0.134 31.803 31.700 -0.051 0.000 0.791 433 I N -0.572 119.939 120.570 -0.098 0.000 2.300 433 I HA -0.271 3.900 4.170 0.001 0.000 0.252 433 I C 1.230 177.260 176.117 -0.145 0.000 1.119 433 I CA 1.821 63.050 61.300 -0.119 0.000 1.384 433 I CB -0.528 37.390 38.000 -0.138 0.000 1.062 433 I HN -0.052 nan 8.210 nan 0.000 0.426 434 N N 0.057 118.676 118.700 -0.137 0.000 2.353 434 N HA 0.006 4.746 4.740 0.001 0.000 0.185 434 N C 0.703 176.115 175.510 -0.164 0.000 1.098 434 N CA 0.139 53.106 53.050 -0.138 0.000 0.872 434 N CB -0.224 38.234 38.487 -0.048 0.000 0.970 434 N HN 0.355 nan 8.380 nan 0.000 0.467 435 R N 2.223 122.628 120.500 -0.158 0.000 2.401 435 R HA 0.155 4.495 4.340 0.001 0.000 0.299 435 R C -2.207 173.984 176.300 -0.182 0.000 1.064 435 R CA -1.155 54.828 56.100 -0.194 0.000 1.000 435 R CB 0.357 30.589 30.300 -0.113 0.000 0.973 435 R HN -0.087 nan 8.270 nan 0.000 0.438 436 P HA -0.060 nan 4.420 nan 0.000 0.269 436 P C 0.178 177.452 177.300 -0.044 0.000 1.211 436 P CA 0.286 63.284 63.100 -0.171 0.000 0.781 436 P CB 0.632 32.194 31.700 -0.230 0.000 0.877 437 T N -3.402 111.142 114.554 -0.016 0.000 3.040 437 T HA 0.115 4.465 4.350 0.001 0.000 0.250 437 T C 0.853 175.577 174.700 0.041 0.000 1.058 437 T CA -0.140 61.970 62.100 0.016 0.000 0.988 437 T CB -0.999 67.867 68.868 -0.004 0.000 0.993 437 T HN 0.568 nan 8.240 nan 0.000 0.519 438 C N 1.279 120.610 119.300 0.052 0.000 2.365 438 C HA 0.793 5.253 4.460 0.001 0.000 0.374 438 C C -2.288 172.779 174.990 0.129 0.000 1.318 438 C CA -2.336 56.724 59.018 0.070 0.000 2.239 438 C CB -0.023 27.750 27.740 0.055 0.000 2.144 438 C HN 0.203 nan 8.230 nan 0.000 0.581 439 P HA 0.357 nan 4.420 nan 0.000 0.271 439 P C -1.285 176.116 177.300 0.169 0.000 1.218 439 P CA 0.471 63.645 63.100 0.124 0.000 0.780 439 P CB -0.027 31.782 31.700 0.181 0.000 0.901 440 Y N -1.035 119.143 120.300 -0.203 0.000 2.441 440 Y HA 0.729 5.279 4.550 0.001 0.000 0.334 440 Y C -1.168 174.366 175.900 -0.611 0.000 1.061 440 Y CA -1.143 56.815 58.100 -0.237 0.000 1.032 440 Y CB 1.044 39.390 38.460 -0.190 0.000 1.266 440 Y HN 0.412 nan 8.280 nan 0.000 0.441 441 H N 2.283 121.331 119.070 -0.037 0.000 3.029 441 H HA 0.632 5.189 4.556 0.001 0.000 0.358 441 H C -1.123 174.113 175.328 -0.153 0.000 1.129 441 H CA -0.873 55.092 56.048 -0.139 0.000 1.230 441 H CB 1.873 31.538 29.762 -0.162 0.000 1.827 441 H HN 0.895 nan 8.280 nan 0.000 0.530 442 N N 0.190 118.808 118.700 -0.137 0.000 3.441 442 N HA 0.178 4.919 4.740 0.001 0.000 0.313 442 N C -1.289 173.983 175.510 -0.396 0.000 1.526 442 N CA -0.925 51.979 53.050 -0.243 0.000 0.871 442 N CB 0.601 39.071 38.487 -0.029 0.000 1.779 442 N HN 0.323 nan 8.380 nan 0.000 0.529 443 F N -0.185 119.796 119.950 0.051 0.000 2.639 443 F HA 0.375 4.902 4.527 0.001 0.000 0.302 443 F C 0.425 176.258 175.800 0.056 0.000 1.097 443 F CA -0.389 57.642 58.000 0.051 0.000 1.294 443 F CB 0.161 39.188 39.000 0.045 0.000 1.027 443 F HN 0.128 nan 8.300 nan 0.000 0.550 444 Q N 1.501 121.388 119.800 0.145 0.000 2.373 444 Q HA 0.448 4.789 4.340 0.001 0.000 0.255 444 Q C 0.108 176.168 176.000 0.099 0.000 0.980 444 Q CA -0.069 55.799 55.803 0.109 0.000 0.882 444 Q CB 1.092 29.866 28.738 0.061 0.000 1.249 444 Q HN 0.138 nan 8.270 nan 0.000 0.438 445 R N 1.225 121.781 120.500 0.094 0.000 2.781 445 R HA 0.304 4.645 4.340 0.001 0.000 0.269 445 R C -0.662 175.681 176.300 0.072 0.000 1.025 445 R CA -0.650 55.500 56.100 0.083 0.000 0.914 445 R CB 1.076 31.431 30.300 0.091 0.000 1.236 445 R HN 0.718 nan 8.270 nan 0.000 0.465 446 D N -0.043 120.394 120.400 0.062 0.000 3.301 446 D HA -0.210 4.430 4.640 0.001 0.000 0.217 446 D C 0.476 176.812 176.300 0.061 0.000 1.548 446 D CA 2.132 56.166 54.000 0.055 0.000 1.118 446 D CB -1.124 39.707 40.800 0.051 0.000 0.684 446 D HN 0.935 nan 8.370 nan 0.000 0.821 447 G N -1.404 107.431 108.800 0.058 0.000 2.712 447 G HA2 0.128 4.088 3.960 0.001 0.000 0.686 447 G HA3 0.128 4.088 3.960 0.001 0.000 0.686 447 G C -0.262 174.681 174.900 0.070 0.000 1.321 447 G CA 0.043 45.183 45.100 0.066 0.000 0.813 447 G HN 0.788 nan 8.290 nan 0.000 0.599 448 M N 1.767 121.415 119.600 0.080 0.000 2.252 448 M HA 0.466 4.947 4.480 0.001 0.000 0.333 448 M C 1.184 177.576 176.300 0.153 0.000 1.111 448 M CA 0.659 56.015 55.300 0.094 0.000 1.140 448 M CB 0.000 32.655 32.600 0.092 0.000 1.538 448 M HN 1.522 nan 8.290 nan 0.000 0.448 449 H N 1.987 121.068 119.070 0.018 0.000 2.604 449 H HA -0.170 4.388 4.556 0.002 0.000 0.321 449 H C -0.935 174.387 175.328 -0.009 0.000 1.132 449 H CA 0.798 56.850 56.048 0.008 0.000 1.129 449 H CB -0.750 29.019 29.762 0.012 0.000 1.526 449 H HN 0.656 nan 8.280 nan 0.000 0.415 450 R N 1.661 122.241 120.500 0.133 0.000 2.316 450 R HA 0.120 4.460 4.340 0.001 0.000 0.314 450 R C 1.382 177.735 176.300 0.087 0.000 1.069 450 R CA -0.111 56.046 56.100 0.095 0.000 0.959 450 R CB 0.296 30.627 30.300 0.052 0.000 0.987 450 R HN 0.280 nan 8.270 nan 0.000 0.446 451 M N 2.517 122.167 119.600 0.082 0.000 2.557 451 M HA 0.240 4.721 4.480 0.001 0.000 0.262 451 M C 0.950 177.261 176.300 0.017 0.000 1.168 451 M CA 0.822 56.160 55.300 0.062 0.000 1.194 451 M CB -0.817 31.822 32.600 0.065 0.000 1.311 451 M HN 0.719 nan 8.290 nan 0.000 0.489 452 G N 2.707 111.508 108.800 0.002 0.000 2.225 452 G HA2 0.272 4.232 3.960 0.001 0.000 0.245 452 G HA3 0.272 4.232 3.960 0.001 0.000 0.245 452 G C -0.240 174.657 174.900 -0.004 0.000 1.249 452 G CA -0.212 44.880 45.100 -0.012 0.000 0.919 452 G HN 0.323 nan 8.290 nan 0.000 0.486 453 I N 2.570 123.133 120.570 -0.011 0.000 2.307 453 I HA 0.108 4.279 4.170 0.001 0.000 0.289 453 I C -0.412 175.702 176.117 -0.005 0.000 1.021 453 I CA -0.514 60.784 61.300 -0.004 0.000 1.224 453 I CB 1.270 39.267 38.000 -0.004 0.000 1.376 453 I HN 0.401 nan 8.210 nan 0.000 0.470 454 D N 3.605 124.008 120.400 0.005 0.000 2.264 454 D HA 0.138 4.779 4.640 0.001 0.000 0.250 454 D C 1.156 177.463 176.300 0.012 0.000 1.113 454 D CA 0.026 54.031 54.000 0.007 0.000 0.871 454 D CB 1.329 42.141 40.800 0.020 0.000 1.167 454 D HN 0.603 nan 8.370 nan 0.000 0.447 455 T N -0.788 113.769 114.554 0.005 0.000 3.022 455 T HA 0.014 4.365 4.350 0.001 0.000 0.250 455 T C 0.856 175.566 174.700 0.016 0.000 1.060 455 T CA -0.497 61.607 62.100 0.007 0.000 1.013 455 T CB 0.009 68.874 68.868 -0.006 0.000 0.982 455 T HN 0.136 nan 8.240 nan 0.000 0.508 456 N N 3.414 122.126 118.700 0.019 0.000 2.447 456 N HA 0.113 4.854 4.740 0.001 0.000 0.263 456 N C -1.707 173.843 175.510 0.067 0.000 1.226 456 N CA -1.638 51.434 53.050 0.036 0.000 0.906 456 N CB 1.455 39.958 38.487 0.027 0.000 1.060 456 N HN 0.061 nan 8.380 nan 0.000 0.468 457 P HA 0.002 nan 4.420 nan 0.000 0.221 457 P C -0.623 176.748 177.300 0.119 0.000 1.145 457 P CA 0.848 63.997 63.100 0.082 0.000 0.795 457 P CB 0.259 32.001 31.700 0.068 0.000 0.775 458 A N 0.638 123.525 122.820 0.110 0.000 2.337 458 A HA 0.489 4.810 4.320 0.001 0.000 0.329 458 A C 0.262 177.989 177.584 0.238 0.000 1.146 458 A CA -0.729 51.355 52.037 0.078 0.000 0.800 458 A CB 0.419 19.277 19.000 -0.235 0.000 1.220 458 A HN 0.230 nan 8.150 nan 0.000 0.472 459 N N 0.080 118.981 118.700 0.334 0.000 2.351 459 N HA 0.378 5.119 4.740 0.001 0.000 0.254 459 N C -0.854 174.873 175.510 0.362 0.000 1.241 459 N CA -0.346 52.955 53.050 0.417 0.000 0.883 459 N CB 0.329 38.992 38.487 0.294 0.000 1.202 459 N HN 0.698 nan 8.380 nan 0.000 0.512 460 Y N -1.061 119.164 120.300 -0.125 0.000 2.638 460 Y HA 0.681 5.232 4.550 0.001 0.000 0.335 460 Y C -1.531 173.802 175.900 -0.946 0.000 1.155 460 Y CA -1.366 56.472 58.100 -0.438 0.000 1.046 460 Y CB 1.046 39.390 38.460 -0.192 0.000 1.303 460 Y HN 0.084 nan 8.280 nan 0.000 0.460 461 E N 0.246 119.999 120.200 -0.745 0.000 2.366 461 E HA 0.688 5.039 4.350 0.001 0.000 0.278 461 E C -3.234 173.244 176.600 -0.202 0.000 0.923 461 E CA -1.958 54.078 56.400 -0.607 0.000 0.761 461 E CB 1.626 30.872 29.700 -0.756 0.000 1.231 461 E HN 0.495 nan 8.360 nan 0.000 0.443 462 P HA 0.355 nan 4.420 nan 0.000 0.274 462 P C -1.271 175.947 177.300 -0.137 0.000 1.237 462 P CA -0.523 62.491 63.100 -0.144 0.000 0.793 462 P CB 0.413 32.072 31.700 -0.069 0.000 0.977 463 N N -2.094 116.473 118.700 -0.222 0.000 2.329 463 N HA 0.398 5.139 4.740 0.001 0.000 0.282 463 N C -0.022 175.436 175.510 -0.087 0.000 1.198 463 N CA -0.678 52.238 53.050 -0.223 0.000 0.790 463 N CB 1.306 39.378 38.487 -0.692 0.000 1.579 463 N HN 0.165 nan 8.380 nan 0.000 0.475 464 S N 0.552 116.250 115.700 -0.003 0.000 2.520 464 S HA 0.043 4.513 4.470 0.001 0.000 0.219 464 S C 1.522 176.144 174.600 0.036 0.000 1.028 464 S CA -0.013 58.197 58.200 0.018 0.000 0.921 464 S CB -0.788 62.432 63.200 0.034 0.000 0.844 464 S HN 0.690 nan 8.310 nan 0.000 0.495 465 I N -0.574 120.022 120.570 0.042 0.000 2.614 465 I HA 0.206 4.377 4.170 0.001 0.000 0.258 465 I C 1.253 177.404 176.117 0.057 0.000 1.189 465 I CA 1.261 62.596 61.300 0.059 0.000 1.462 465 I CB -0.424 37.629 38.000 0.089 0.000 1.092 465 I HN 0.189 nan 8.210 nan 0.000 0.442 466 N N 1.003 119.735 118.700 0.055 0.000 2.416 466 N HA 0.088 4.829 4.740 0.001 0.000 0.267 466 N C -0.406 175.221 175.510 0.195 0.000 1.294 466 N CA -0.166 52.950 53.050 0.109 0.000 0.891 466 N CB -0.155 38.401 38.487 0.116 0.000 1.238 466 N HN 0.143 nan 8.380 nan 0.000 0.508 467 D N 0.026 120.512 120.400 0.143 0.000 2.882 467 D HA -0.259 4.382 4.640 0.001 0.000 0.229 467 D C 0.082 176.406 176.300 0.040 0.000 1.167 467 D CA 1.153 55.249 54.000 0.160 0.000 0.759 467 D CB -1.083 39.920 40.800 0.338 0.000 1.088 467 D HN 0.514 nan 8.370 nan 0.000 0.425 468 N N -2.459 116.237 118.700 -0.007 0.000 2.948 468 N HA -0.223 4.518 4.740 0.001 0.000 0.239 468 N C -0.910 174.548 175.510 -0.087 0.000 0.954 468 N CA 1.272 54.254 53.050 -0.113 0.000 0.941 468 N CB -1.138 37.221 38.487 -0.213 0.000 1.101 468 N HN 0.515 nan 8.380 nan 0.000 0.579 469 W N 1.278 122.619 121.300 0.068 0.000 2.272 469 W HA 0.423 5.083 4.660 0.001 0.000 0.318 469 W C -1.807 174.747 176.519 0.059 0.000 1.255 469 W CA -1.532 55.843 57.345 0.050 0.000 1.200 469 W CB 0.410 29.854 29.460 -0.027 0.000 1.170 469 W HN -0.010 nan 8.180 nan 0.000 0.549 470 P HA 0.124 nan 4.420 nan 0.000 0.276 470 P C -0.336 177.036 177.300 0.121 0.000 1.230 470 P CA -0.218 62.987 63.100 0.175 0.000 0.776 470 P CB 0.620 32.295 31.700 -0.042 0.000 0.888 471 R N 2.037 122.491 120.500 -0.076 0.000 2.500 471 R HA 0.272 4.613 4.340 0.001 0.000 0.277 471 R C 0.574 176.828 176.300 -0.077 0.000 1.026 471 R CA -0.702 55.244 56.100 -0.256 0.000 1.058 471 R CB 0.807 30.674 30.300 -0.721 0.000 1.078 471 R HN 0.557 nan 8.270 nan 0.000 0.509 472 E N 0.961 121.128 120.200 -0.055 0.000 2.425 472 E HA 0.107 4.458 4.350 0.001 0.000 0.258 472 E C -0.519 176.069 176.600 -0.020 0.000 1.151 472 E CA 0.051 56.448 56.400 -0.005 0.000 0.958 472 E CB 0.380 30.080 29.700 -0.001 0.000 0.968 472 E HN 0.324 nan 8.360 nan 0.000 0.451 473 T N 2.344 116.908 114.554 0.017 0.000 2.881 473 T HA 0.320 4.671 4.350 0.001 0.000 0.291 473 T C -2.462 172.252 174.700 0.023 0.000 0.990 473 T CA -1.439 60.673 62.100 0.020 0.000 0.976 473 T CB 1.483 70.379 68.868 0.046 0.000 0.970 473 T HN 0.355 nan 8.240 nan 0.000 0.438 474 P HA 0.307 nan 4.420 nan 0.000 0.272 474 P C -2.629 174.677 177.300 0.010 0.000 1.223 474 P CA -1.555 61.549 63.100 0.007 0.000 0.784 474 P CB -0.439 31.261 31.700 -0.001 0.000 0.923 475 P HA 0.315 nan 4.420 nan 0.000 0.271 475 P C -0.073 177.221 177.300 -0.009 0.000 1.216 475 P CA 0.339 63.431 63.100 -0.013 0.000 0.776 475 P CB 0.739 32.414 31.700 -0.041 0.000 0.881 476 G N 2.061 110.856 108.800 -0.007 0.000 2.649 476 G HA2 0.459 4.419 3.960 0.001 0.000 0.290 476 G HA3 0.459 4.419 3.960 0.001 0.000 0.290 476 G C -2.020 172.879 174.900 -0.003 0.000 1.426 476 G CA -0.831 44.267 45.100 -0.002 0.000 0.794 476 G HN 0.219 nan 8.290 nan 0.000 0.483 477 P HA -0.030 nan 4.420 nan 0.000 0.216 477 P C 0.258 177.562 177.300 0.007 0.000 1.150 477 P CA 1.294 64.395 63.100 0.002 0.000 0.843 477 P CB 0.364 32.067 31.700 0.004 0.000 0.787 478 K N -1.487 118.920 120.400 0.012 0.000 2.550 478 K HA 0.380 4.701 4.320 0.001 0.000 0.252 478 K C -0.563 176.052 176.600 0.024 0.000 0.943 478 K CA -0.712 55.586 56.287 0.018 0.000 0.806 478 K CB 1.180 33.690 32.500 0.017 0.000 1.289 478 K HN -0.390 nan 8.250 nan 0.000 0.435 479 R N 0.202 120.721 120.500 0.031 0.000 3.774 479 R HA -0.112 4.228 4.340 0.001 0.000 0.320 479 R C -0.335 175.990 176.300 0.043 0.000 1.175 479 R CA 1.034 57.158 56.100 0.039 0.000 0.849 479 R CB -2.218 28.104 30.300 0.037 0.000 1.365 479 R HN 0.850 nan 8.270 nan 0.000 0.502 480 G N -1.421 107.403 108.800 0.039 0.000 2.488 480 G HA2 0.626 4.587 3.960 0.001 0.000 0.318 480 G HA3 0.626 4.587 3.960 0.001 0.000 0.318 480 G C 0.319 175.254 174.900 0.058 0.000 1.188 480 G CA -0.084 45.038 45.100 0.037 0.000 0.944 480 G HN 0.317 nan 8.290 nan 0.000 0.495 481 G N -1.397 107.437 108.800 0.057 0.000 2.507 481 G HA2 0.436 4.397 3.960 0.001 0.000 0.271 481 G HA3 0.436 4.397 3.960 0.001 0.000 0.271 481 G C -0.890 174.079 174.900 0.114 0.000 1.189 481 G CA -0.606 44.549 45.100 0.093 0.000 0.859 481 G HN 0.450 nan 8.290 nan 0.000 0.542 482 F N 0.954 120.918 119.950 0.023 0.000 2.438 482 F HA 0.423 4.951 4.527 0.001 0.000 0.356 482 F C 0.609 176.426 175.800 0.027 0.000 1.099 482 F CA -0.602 57.410 58.000 0.021 0.000 1.185 482 F CB 0.899 39.911 39.000 0.022 0.000 1.115 482 F HN 0.595 nan 8.300 nan 0.000 0.526 483 E N 3.534 123.477 120.200 -0.428 0.000 2.266 483 E HA 0.486 4.837 4.350 0.001 0.000 0.268 483 E C -1.342 174.978 176.600 -0.466 0.000 0.879 483 E CA -1.059 55.193 56.400 -0.247 0.000 0.762 483 E CB 1.657 31.292 29.700 -0.108 0.000 1.199 483 E HN 0.426 nan 8.360 nan 0.000 0.422 484 S N 1.829 117.452 115.700 -0.128 0.000 2.565 484 S HA 0.073 4.543 4.470 0.001 0.000 0.274 484 S C -0.793 173.804 174.600 -0.005 0.000 1.309 484 S CA -0.612 57.572 58.200 -0.027 0.000 1.043 484 S CB 0.124 63.427 63.200 0.173 0.000 0.939 484 S HN 0.518 nan 8.310 nan 0.000 0.504 485 Y N 2.842 123.087 120.300 -0.092 0.000 2.712 485 Y HA -0.024 4.526 4.550 0.001 0.000 0.333 485 Y C 1.072 176.964 175.900 -0.014 0.000 1.225 485 Y CA -0.037 58.026 58.100 -0.063 0.000 1.499 485 Y CB 0.271 38.701 38.460 -0.050 0.000 1.288 485 Y HN 0.591 nan 8.280 nan 0.000 0.575 486 Q N 4.821 124.267 119.800 -0.590 0.000 2.639 486 Q HA -0.003 4.338 4.340 0.001 0.000 0.301 486 Q C -0.098 175.629 176.000 -0.454 0.000 1.029 486 Q CA -0.049 55.519 55.803 -0.393 0.000 0.936 486 Q CB -0.443 28.140 28.738 -0.259 0.000 1.354 486 Q HN 0.699 nan 8.270 nan 0.000 0.417 487 E N 2.016 121.954 120.200 -0.436 0.000 2.708 487 E HA -0.137 4.213 4.350 0.001 0.000 0.260 487 E C -0.204 176.347 176.600 -0.081 0.000 0.937 487 E CA 0.101 56.398 56.400 -0.172 0.000 0.953 487 E CB 0.520 30.259 29.700 0.066 0.000 0.915 487 E HN 0.213 nan 8.360 nan 0.000 0.487 488 R N 2.832 123.308 120.500 -0.041 0.000 2.543 488 R HA 0.220 4.561 4.340 0.001 0.000 0.277 488 R C -1.213 175.100 176.300 0.021 0.000 1.074 488 R CA -0.266 55.827 56.100 -0.012 0.000 1.076 488 R CB 0.904 31.206 30.300 0.003 0.000 0.993 488 R HN 0.295 nan 8.270 nan 0.000 0.459 489 V N 4.312 124.236 119.914 0.017 0.000 2.487 489 V HA 0.350 4.471 4.120 0.001 0.000 0.298 489 V C -0.818 175.289 176.094 0.021 0.000 1.028 489 V CA -0.504 61.813 62.300 0.028 0.000 0.860 489 V CB 1.800 33.639 31.823 0.026 0.000 0.991 489 V HN 0.858 nan 8.190 nan 0.000 0.427 490 E N 2.752 122.967 120.200 0.025 0.000 2.274 490 E HA 0.728 5.079 4.350 0.001 0.000 0.269 490 E C -0.154 176.453 176.600 0.013 0.000 0.891 490 E CA -0.331 56.079 56.400 0.016 0.000 0.784 490 E CB 2.290 31.998 29.700 0.015 0.000 1.225 490 E HN 0.987 nan 8.360 nan 0.000 0.412 491 G N 2.320 111.123 108.800 0.006 0.000 2.320 491 G HA2 0.057 4.017 3.960 0.001 0.000 0.297 491 G HA3 0.057 4.017 3.960 0.001 0.000 0.297 491 G C -1.567 173.331 174.900 -0.003 0.000 1.344 491 G CA -1.036 44.064 45.100 0.001 0.000 0.851 491 G HN 0.318 nan 8.290 nan 0.000 0.567 492 N N 0.436 119.132 118.700 -0.007 0.000 2.509 492 N HA 0.362 5.103 4.740 0.001 0.000 0.287 492 N C -0.109 175.393 175.510 -0.013 0.000 1.121 492 N CA -0.369 52.675 53.050 -0.010 0.000 0.977 492 N CB 1.327 39.807 38.487 -0.011 0.000 1.167 492 N HN 0.485 nan 8.380 nan 0.000 0.476 493 K N 0.965 121.357 120.400 -0.013 0.000 2.361 493 K HA 0.144 4.465 4.320 0.001 0.000 0.283 493 K C -0.455 176.133 176.600 -0.021 0.000 1.078 493 K CA 0.025 56.302 56.287 -0.016 0.000 1.041 493 K CB -0.246 32.245 32.500 -0.015 0.000 0.932 493 K HN 0.367 nan 8.250 nan 0.000 0.462 494 V N 0.429 120.328 119.914 -0.026 0.000 2.888 494 V HA 0.442 4.563 4.120 0.001 0.000 0.309 494 V C -0.674 175.397 176.094 -0.038 0.000 1.114 494 V CA -1.381 60.901 62.300 -0.030 0.000 0.940 494 V CB 1.914 33.719 31.823 -0.030 0.000 1.021 494 V HN 0.593 nan 8.190 nan 0.000 0.426 495 R N 2.775 123.252 120.500 -0.038 0.000 2.196 495 R HA 0.713 5.053 4.340 0.001 0.000 0.340 495 R C -0.425 175.847 176.300 -0.046 0.000 1.043 495 R CA -0.195 55.878 56.100 -0.045 0.000 0.883 495 R CB 0.961 31.237 30.300 -0.040 0.000 1.078 495 R HN 0.954 nan 8.270 nan 0.000 0.462 496 E N 2.755 122.919 120.200 -0.061 0.000 2.597 496 E HA 0.096 4.447 4.350 0.001 0.000 0.310 496 E C -1.450 175.089 176.600 -0.102 0.000 0.970 496 E CA -0.832 55.530 56.400 -0.063 0.000 0.819 496 E CB 1.347 31.017 29.700 -0.051 0.000 1.267 496 E HN 0.279 nan 8.360 nan 0.000 0.411 497 R N 1.932 122.373 120.500 -0.099 0.000 2.442 497 R HA 0.185 4.526 4.340 0.001 0.000 0.291 497 R C -0.387 175.801 176.300 -0.186 0.000 1.069 497 R CA 0.237 56.236 56.100 -0.168 0.000 1.022 497 R CB 1.019 31.270 30.300 -0.081 0.000 0.976 497 R HN 0.385 nan 8.270 nan 0.000 0.443 498 S N 5.943 121.425 115.700 -0.363 0.000 2.544 498 S HA 0.052 4.523 4.470 0.001 0.000 0.290 498 S C -1.300 173.276 174.600 -0.041 0.000 1.276 498 S CA -1.196 56.868 58.200 -0.226 0.000 1.075 498 S CB 0.606 63.606 63.200 -0.333 0.000 0.849 498 S HN 0.602 nan 8.310 nan 0.000 0.494 499 P HA -0.128 nan 4.420 nan 0.000 0.218 499 P C 1.497 178.874 177.300 0.129 0.000 1.148 499 P CA 1.383 64.520 63.100 0.062 0.000 0.822 499 P CB -0.412 31.310 31.700 0.036 0.000 0.784 500 S N -1.380 114.434 115.700 0.190 0.000 2.462 500 S HA -0.151 4.320 4.470 0.001 0.000 0.243 500 S C 1.468 176.272 174.600 0.341 0.000 1.003 500 S CA 0.927 59.281 58.200 0.257 0.000 0.970 500 S CB -1.452 61.925 63.200 0.294 0.000 0.762 500 S HN -0.031 nan 8.310 nan 0.000 0.510 501 F N 1.967 121.941 119.950 0.039 0.000 2.765 501 F HA 0.403 4.931 4.527 0.001 0.000 0.302 501 F C 2.270 178.079 175.800 0.016 0.000 1.111 501 F CA -0.835 57.193 58.000 0.046 0.000 1.359 501 F CB -0.803 38.239 39.000 0.071 0.000 1.097 501 F HN 0.348 nan 8.300 nan 0.000 0.577 502 G N -0.735 108.132 108.800 0.112 0.000 2.708 502 G HA2 -0.135 3.825 3.960 0.001 0.000 0.210 502 G HA3 -0.135 3.825 3.960 0.001 0.000 0.210 502 G C 0.619 175.117 174.900 -0.670 0.000 1.141 502 G CA 0.236 45.248 45.100 -0.147 0.000 0.788 502 G HN 0.110 nan 8.290 nan 0.000 0.531 503 E N 0.107 120.001 120.200 -0.511 0.000 2.102 503 E HA 0.292 4.642 4.350 0.001 0.000 0.263 503 E C -0.412 175.912 176.600 -0.461 0.000 0.894 503 E CA -0.761 55.322 56.400 -0.529 0.000 0.746 503 E CB 0.939 30.540 29.700 -0.165 0.000 1.129 503 E HN 0.334 nan 8.360 nan 0.000 0.416 504 Y N 2.654 122.765 120.300 -0.316 0.000 2.462 504 Y HA 0.103 4.654 4.550 0.001 0.000 0.261 504 Y C 0.862 176.464 175.900 -0.496 0.000 1.146 504 Y CA -0.085 57.711 58.100 -0.506 0.000 1.283 504 Y CB 0.049 38.048 38.460 -0.769 0.000 1.090 504 Y HN 0.474 nan 8.280 nan 0.000 0.526 505 Y N -1.180 119.203 120.300 0.137 0.000 2.535 505 Y HA 0.046 4.597 4.550 0.001 0.000 0.266 505 Y C 2.432 178.418 175.900 0.143 0.000 1.088 505 Y CA 0.333 58.515 58.100 0.136 0.000 1.285 505 Y CB -0.408 38.120 38.460 0.113 0.000 1.166 505 Y HN 0.077 nan 8.280 nan 0.000 0.525 506 S N -1.028 114.838 115.700 0.277 0.000 2.428 506 S HA -0.146 4.324 4.470 0.001 0.000 0.230 506 S C 1.389 176.141 174.600 0.254 0.000 1.014 506 S CA 1.223 59.573 58.200 0.250 0.000 0.957 506 S CB -0.498 62.839 63.200 0.229 0.000 0.784 506 S HN 0.395 nan 8.310 nan 0.000 0.499 507 H N 2.954 122.072 119.070 0.079 0.000 2.333 507 H HA 0.167 4.723 4.556 0.001 0.000 0.302 507 H C -0.656 174.756 175.328 0.141 0.000 1.075 507 H CA 1.368 57.450 56.048 0.055 0.000 1.348 507 H CB -1.715 28.015 29.762 -0.053 0.000 1.393 507 H HN 0.358 nan 8.280 nan 0.000 0.509 508 P HA -0.216 nan 4.420 nan 0.000 0.216 508 P C 1.514 179.023 177.300 0.349 0.000 1.154 508 P CA 1.870 65.145 63.100 0.292 0.000 0.865 508 P CB 0.010 31.864 31.700 0.256 0.000 0.789 509 R N 0.191 120.856 120.500 0.275 0.000 2.070 509 R HA -0.150 4.191 4.340 0.001 0.000 0.232 509 R C 2.193 178.647 176.300 0.256 0.000 1.138 509 R CA 1.765 58.013 56.100 0.247 0.000 0.936 509 R CB -1.531 28.877 30.300 0.180 0.000 0.839 509 R HN 0.070 nan 8.270 nan 0.000 0.429 510 L N 0.768 122.098 121.223 0.177 0.000 2.051 510 L HA -0.184 4.156 4.340 0.001 0.000 0.214 510 L C 2.198 179.158 176.870 0.149 0.000 1.076 510 L CA 1.988 56.894 54.840 0.110 0.000 0.758 510 L CB -0.882 41.174 42.059 -0.006 0.000 0.890 510 L HN 0.358 nan 8.230 nan 0.000 0.433 511 F N -0.473 119.531 119.950 0.089 0.000 2.026 511 F HA -0.295 4.232 4.527 0.001 0.000 0.296 511 F C 2.379 178.271 175.800 0.152 0.000 1.133 511 F CA 2.413 60.474 58.000 0.103 0.000 1.188 511 F CB -0.732 38.344 39.000 0.127 0.000 0.968 511 F HN 0.426 nan 8.300 nan 0.000 0.476 512 W N 1.662 122.949 121.300 -0.023 0.000 2.315 512 W HA -0.279 4.382 4.660 0.001 0.000 0.323 512 W C 2.072 178.499 176.519 -0.153 0.000 1.233 512 W CA 2.040 59.314 57.345 -0.118 0.000 1.267 512 W CB -1.046 28.449 29.460 0.058 0.000 1.160 512 W HN 0.146 nan 8.180 nan 0.000 0.474 513 L N 1.649 122.945 121.223 0.121 0.000 2.137 513 L HA -0.271 4.069 4.340 0.001 0.000 0.213 513 L C 2.224 178.982 176.870 -0.187 0.000 1.085 513 L CA 2.159 56.990 54.840 -0.015 0.000 0.760 513 L CB -0.931 41.188 42.059 0.101 0.000 0.893 513 L HN 0.090 nan 8.230 nan 0.000 0.434 514 S N -2.053 113.515 115.700 -0.220 0.000 2.622 514 S HA 0.161 4.631 4.470 0.001 0.000 0.236 514 S C 0.429 174.818 174.600 -0.351 0.000 0.956 514 S CA -0.571 57.488 58.200 -0.235 0.000 0.971 514 S CB 0.120 63.227 63.200 -0.155 0.000 0.782 514 S HN 0.201 nan 8.310 nan 0.000 0.468 515 Q N 2.942 122.444 119.800 -0.497 0.000 2.241 515 Q HA 0.317 4.658 4.340 0.001 0.000 0.254 515 Q C 0.331 176.048 176.000 -0.473 0.000 0.917 515 Q CA -0.136 55.350 55.803 -0.529 0.000 0.919 515 Q CB 1.484 29.822 28.738 -0.667 0.000 1.237 515 Q HN 0.553 nan 8.270 nan 0.000 0.434 516 T N -0.572 113.732 114.554 -0.417 0.000 2.906 516 T HA 0.065 4.415 4.350 0.001 0.000 0.320 516 T C -1.664 172.801 174.700 -0.392 0.000 1.088 516 T CA -0.995 60.871 62.100 -0.390 0.000 1.120 516 T CB 0.383 68.986 68.868 -0.443 0.000 1.000 516 T HN 0.260 nan 8.240 nan 0.000 0.550 517 P HA -0.058 nan 4.420 nan 0.000 0.217 517 P C 1.172 178.392 177.300 -0.132 0.000 1.148 517 P CA 1.155 64.143 63.100 -0.186 0.000 0.828 517 P CB -0.199 31.454 31.700 -0.079 0.000 0.783 518 F N -0.464 119.366 119.950 -0.200 0.000 2.473 518 F HA 0.158 4.686 4.527 0.001 0.000 0.294 518 F C 1.834 177.412 175.800 -0.370 0.000 1.103 518 F CA 0.438 58.279 58.000 -0.265 0.000 1.442 518 F CB -0.770 38.098 39.000 -0.219 0.000 1.097 518 F HN -0.177 nan 8.300 nan 0.000 0.547 519 E N 0.826 120.695 120.200 -0.551 0.000 2.077 519 E HA -0.229 4.122 4.350 0.001 0.000 0.193 519 E C 2.211 178.706 176.600 -0.176 0.000 0.989 519 E CA 1.808 58.032 56.400 -0.294 0.000 0.800 519 E CB -0.186 29.305 29.700 -0.349 0.000 0.746 519 E HN 0.624 nan 8.360 nan 0.000 0.452 520 Q N 0.064 119.670 119.800 -0.323 0.000 2.124 520 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 520 Q C 2.256 178.260 176.000 0.006 0.000 0.977 520 Q CA 0.932 56.513 55.803 -0.369 0.000 0.850 520 Q CB -0.165 28.096 28.738 -0.797 0.000 0.901 520 Q HN -0.008 nan 8.270 nan 0.000 0.429 521 R N 0.779 121.264 120.500 -0.024 0.000 2.083 521 R HA -0.155 4.186 4.340 0.001 0.000 0.237 521 R C 1.665 178.058 176.300 0.155 0.000 1.137 521 R CA 1.899 58.036 56.100 0.062 0.000 0.951 521 R CB -0.722 29.569 30.300 -0.015 0.000 0.851 521 R HN 0.509 nan 8.270 nan 0.000 0.434 522 H N -0.943 118.218 119.070 0.152 0.000 2.352 522 H HA -0.058 4.499 4.556 0.001 0.000 0.299 522 H C 2.046 177.480 175.328 0.177 0.000 1.097 522 H CA 1.513 57.649 56.048 0.146 0.000 1.311 522 H CB -0.052 29.788 29.762 0.129 0.000 1.377 522 H HN 0.155 nan 8.280 nan 0.000 0.504 523 I N -0.029 120.753 120.570 0.353 0.000 2.226 523 I HA -0.261 3.910 4.170 0.001 0.000 0.245 523 I C 2.255 178.669 176.117 0.494 0.000 1.100 523 I CA 0.728 62.273 61.300 0.409 0.000 1.374 523 I CB -0.198 38.129 38.000 0.545 0.000 1.057 523 I HN 0.102 nan 8.210 nan 0.000 0.413 524 V N 1.047 121.244 119.914 0.471 0.000 2.255 524 V HA -0.332 3.788 4.120 0.001 0.000 0.247 524 V C 2.151 178.448 176.094 0.340 0.000 1.051 524 V CA 2.211 64.752 62.300 0.402 0.000 1.018 524 V CB -0.699 31.310 31.823 0.309 0.000 0.641 524 V HN 0.429 nan 8.190 nan 0.000 0.445 525 D N 0.428 120.996 120.400 0.280 0.000 2.123 525 D HA -0.145 4.495 4.640 0.001 0.000 0.196 525 D C 2.137 178.581 176.300 0.240 0.000 0.992 525 D CA 1.695 55.836 54.000 0.236 0.000 0.833 525 D CB -0.783 40.142 40.800 0.208 0.000 0.954 525 D HN 0.480 nan 8.370 nan 0.000 0.455 526 G N 0.736 109.658 108.800 0.203 0.000 2.628 526 G HA2 -0.311 3.650 3.960 0.001 0.000 0.217 526 G HA3 -0.311 3.650 3.960 0.001 0.000 0.217 526 G C 1.459 176.436 174.900 0.127 0.000 1.240 526 G CA 0.674 45.845 45.100 0.119 0.000 0.792 526 G HN 0.172 nan 8.290 nan 0.000 0.593 527 F N 1.700 121.746 119.950 0.160 0.000 2.147 527 F HA -0.145 4.382 4.527 0.001 0.000 0.301 527 F C 3.166 179.025 175.800 0.098 0.000 1.084 527 F CA 1.659 59.728 58.000 0.115 0.000 1.268 527 F CB -0.338 38.720 39.000 0.097 0.000 1.009 527 F HN 0.106 nan 8.300 nan 0.000 0.486 528 S N -0.400 115.488 115.700 0.313 0.000 2.345 528 S HA -0.156 4.315 4.470 0.001 0.000 0.219 528 S C 1.876 176.587 174.600 0.184 0.000 1.031 528 S CA 0.978 59.308 58.200 0.217 0.000 0.984 528 S CB -0.806 62.516 63.200 0.204 0.000 0.874 528 S HN 0.411 nan 8.310 nan 0.000 0.451 529 F N 2.707 122.707 119.950 0.084 0.000 2.095 529 F HA -0.144 4.384 4.527 0.001 0.000 0.298 529 F C 2.421 178.244 175.800 0.038 0.000 1.104 529 F CA 1.549 59.580 58.000 0.051 0.000 1.232 529 F CB -0.155 38.867 39.000 0.038 0.000 0.987 529 F HN 0.135 nan 8.300 nan 0.000 0.475 530 E N 0.596 120.775 120.200 -0.035 0.000 2.047 530 E HA -0.195 4.156 4.350 0.001 0.000 0.191 530 E C 2.386 178.907 176.600 -0.132 0.000 0.987 530 E CA 1.481 57.797 56.400 -0.140 0.000 0.799 530 E CB -0.509 29.190 29.700 -0.001 0.000 0.752 530 E HN 0.489 nan 8.360 nan 0.000 0.449 531 L N 1.454 122.666 121.223 -0.019 0.000 2.141 531 L HA -0.149 4.192 4.340 0.001 0.000 0.209 531 L C 2.762 179.590 176.870 -0.069 0.000 1.094 531 L CA 1.200 56.033 54.840 -0.012 0.000 0.763 531 L CB -0.472 41.623 42.059 0.059 0.000 0.908 531 L HN 0.151 nan 8.230 nan 0.000 0.437 532 S N -0.403 115.240 115.700 -0.095 0.000 2.419 532 S HA -0.170 4.300 4.470 0.001 0.000 0.235 532 S C 1.802 176.308 174.600 -0.158 0.000 1.019 532 S CA 0.881 59.017 58.200 -0.107 0.000 0.982 532 S CB -0.181 62.965 63.200 -0.090 0.000 0.789 532 S HN 0.369 nan 8.310 nan 0.000 0.490 533 K N 0.912 121.170 120.400 -0.236 0.000 2.393 533 K HA 0.267 4.587 4.320 0.001 0.000 0.193 533 K C -0.022 176.494 176.600 -0.141 0.000 1.026 533 K CA 0.008 56.162 56.287 -0.222 0.000 1.064 533 K CB 0.280 32.581 32.500 -0.330 0.000 0.833 533 K HN 0.305 nan 8.250 nan 0.000 0.521 534 V N 1.978 121.819 119.914 -0.121 0.000 2.572 534 V HA -0.049 4.071 4.120 0.001 0.000 0.291 534 V C 1.761 177.798 176.094 -0.095 0.000 1.039 534 V CA 0.078 62.317 62.300 -0.103 0.000 1.055 534 V CB 1.402 33.163 31.823 -0.104 0.000 0.969 534 V HN -0.091 nan 8.190 nan 0.000 0.482 535 V N 4.625 124.488 119.914 -0.086 0.000 2.273 535 V HA -0.008 4.113 4.120 0.001 0.000 0.242 535 V C 1.402 177.451 176.094 -0.076 0.000 1.035 535 V CA 0.975 63.235 62.300 -0.066 0.000 1.013 535 V CB -0.312 31.484 31.823 -0.046 0.000 0.652 535 V HN 0.791 nan 8.190 nan 0.000 0.452 536 R N 0.976 121.409 120.500 -0.112 0.000 2.480 536 R HA 0.028 4.369 4.340 0.001 0.000 0.303 536 R C -1.608 174.562 176.300 -0.217 0.000 0.985 536 R CA -0.664 55.343 56.100 -0.156 0.000 1.051 536 R CB 0.533 30.666 30.300 -0.278 0.000 0.935 536 R HN 0.302 nan 8.270 nan 0.000 0.410 537 P HA -0.148 nan 4.420 nan 0.000 0.218 537 P C 0.488 177.754 177.300 -0.056 0.000 1.152 537 P CA 1.001 64.072 63.100 -0.049 0.000 0.826 537 P CB -0.005 31.711 31.700 0.027 0.000 0.790 538 Y N -1.067 119.234 120.300 0.001 0.000 2.293 538 Y HA -0.080 4.470 4.550 0.001 0.000 0.291 538 Y C 1.963 177.867 175.900 0.006 0.000 1.137 538 Y CA 0.645 58.746 58.100 0.003 0.000 1.202 538 Y CB -1.729 36.733 38.460 0.003 0.000 0.990 538 Y HN -0.154 nan 8.280 nan 0.000 0.537 539 I N 0.764 120.943 120.570 -0.651 0.000 2.142 539 I HA -0.276 3.895 4.170 0.001 0.000 0.240 539 I C 2.633 178.666 176.117 -0.141 0.000 1.078 539 I CA 1.620 62.690 61.300 -0.384 0.000 1.343 539 I CB -0.853 36.868 38.000 -0.464 0.000 1.046 539 I HN 0.266 nan 8.210 nan 0.000 0.405 540 R N 1.107 121.525 120.500 -0.137 0.000 2.143 540 R HA -0.246 4.094 4.340 0.001 0.000 0.239 540 R C 2.301 178.588 176.300 -0.022 0.000 1.126 540 R CA 2.496 58.561 56.100 -0.058 0.000 0.927 540 R CB -0.555 29.713 30.300 -0.053 0.000 0.860 540 R HN 0.587 nan 8.270 nan 0.000 0.433 541 E N 0.465 120.663 120.200 -0.002 0.000 2.058 541 E HA -0.240 4.111 4.350 0.001 0.000 0.194 541 E C 2.120 178.735 176.600 0.025 0.000 0.997 541 E CA 1.175 57.585 56.400 0.017 0.000 0.801 541 E CB -0.406 29.318 29.700 0.039 0.000 0.746 541 E HN 0.327 nan 8.360 nan 0.000 0.450 542 R N 0.837 121.369 120.500 0.053 0.000 2.105 542 R HA -0.099 4.242 4.340 0.001 0.000 0.239 542 R C 2.510 178.840 176.300 0.049 0.000 1.135 542 R CA 1.273 57.415 56.100 0.070 0.000 0.967 542 R CB -0.327 30.039 30.300 0.109 0.000 0.861 542 R HN 0.053 nan 8.270 nan 0.000 0.442 543 V N -0.074 119.857 119.914 0.027 0.000 2.223 543 V HA -0.248 3.873 4.120 0.001 0.000 0.244 543 V C 2.256 178.338 176.094 -0.020 0.000 1.045 543 V CA 1.879 64.194 62.300 0.024 0.000 1.000 543 V CB -0.462 31.383 31.823 0.036 0.000 0.635 543 V HN 0.123 nan 8.190 nan 0.000 0.445 544 V N 0.353 120.238 119.914 -0.050 0.000 2.313 544 V HA -0.427 3.694 4.120 0.001 0.000 0.253 544 V C 2.182 178.218 176.094 -0.097 0.000 1.070 544 V CA 2.667 64.906 62.300 -0.101 0.000 1.057 544 V CB -0.939 30.839 31.823 -0.074 0.000 0.653 544 V HN 0.638 nan 8.190 nan 0.000 0.450 545 D N -1.196 119.177 120.400 -0.045 0.000 2.133 545 D HA -0.191 4.450 4.640 0.001 0.000 0.195 545 D C 2.401 178.696 176.300 -0.008 0.000 0.997 545 D CA 1.215 55.192 54.000 -0.038 0.000 0.840 545 D CB -0.037 40.779 40.800 0.027 0.000 0.947 545 D HN 0.404 nan 8.370 nan 0.000 0.452 546 Q N -0.191 119.652 119.800 0.072 0.000 2.083 546 Q HA -0.072 4.268 4.340 0.001 0.000 0.198 546 Q C 2.524 178.558 176.000 0.058 0.000 0.969 546 Q CA 0.453 56.366 55.803 0.184 0.000 0.838 546 Q CB -0.371 28.482 28.738 0.192 0.000 0.900 546 Q HN 0.429 nan 8.270 nan 0.000 0.436 547 L N 0.404 121.582 121.223 -0.075 0.000 2.089 547 L HA -0.267 4.074 4.340 0.001 0.000 0.213 547 L C 2.339 179.077 176.870 -0.221 0.000 1.079 547 L CA 1.432 56.145 54.840 -0.212 0.000 0.758 547 L CB -0.692 41.155 42.059 -0.353 0.000 0.891 547 L HN 0.175 nan 8.230 nan 0.000 0.433 548 A N -0.788 121.897 122.820 -0.224 0.000 1.933 548 A HA -0.242 4.079 4.320 0.001 0.000 0.218 548 A C 1.735 179.108 177.584 -0.351 0.000 1.175 548 A CA 1.496 53.354 52.037 -0.298 0.000 0.628 548 A CB -0.884 17.915 19.000 -0.335 0.000 0.814 548 A HN 0.534 nan 8.150 nan 0.000 0.444 549 H N -0.897 118.008 119.070 -0.274 0.000 2.568 549 H HA 0.169 4.726 4.556 0.001 0.000 0.275 549 H C 1.374 176.495 175.328 -0.346 0.000 1.028 549 H CA 0.888 56.669 56.048 -0.445 0.000 1.173 549 H CB -0.069 29.121 29.762 -0.953 0.000 1.335 549 H HN 0.506 nan 8.280 nan 0.000 0.614 550 I N -1.280 119.220 120.570 -0.118 0.000 3.345 550 I HA 0.075 4.245 4.170 0.001 0.000 0.258 550 I C 0.175 176.217 176.117 -0.125 0.000 1.134 550 I CA 0.223 61.501 61.300 -0.037 0.000 1.457 550 I CB 0.775 38.767 38.000 -0.013 0.000 1.425 550 I HN 0.153 nan 8.210 nan 0.000 0.461 551 D N 0.253 120.500 120.400 -0.255 0.000 2.878 551 D HA 0.145 4.786 4.640 0.001 0.000 0.211 551 D C 0.105 176.224 176.300 -0.302 0.000 1.271 551 D CA -0.364 53.463 54.000 -0.288 0.000 0.845 551 D CB 1.917 42.421 40.800 -0.494 0.000 1.679 551 D HN -0.022 nan 8.370 nan 0.000 0.536 552 L N 2.099 123.209 121.223 -0.189 0.000 2.046 552 L HA -0.129 4.212 4.340 0.001 0.000 0.208 552 L C 2.417 179.195 176.870 -0.153 0.000 1.077 552 L CA 1.936 56.679 54.840 -0.160 0.000 0.747 552 L CB -0.354 41.644 42.059 -0.103 0.000 0.896 552 L HN 0.553 nan 8.230 nan 0.000 0.432 553 T N -0.044 114.442 114.554 -0.114 0.000 2.652 553 T HA -0.277 4.074 4.350 0.001 0.000 0.267 553 T C 1.789 176.417 174.700 -0.121 0.000 1.039 553 T CA 1.755 63.832 62.100 -0.039 0.000 1.153 553 T CB -0.557 68.386 68.868 0.124 0.000 0.863 553 T HN 0.214 nan 8.240 nan 0.000 0.428 554 L N 1.731 122.728 121.223 -0.376 0.000 1.971 554 L HA -0.108 4.233 4.340 0.001 0.000 0.215 554 L C 2.714 179.390 176.870 -0.322 0.000 1.072 554 L CA 2.329 56.844 54.840 -0.542 0.000 0.758 554 L CB -1.113 40.236 42.059 -1.185 0.000 0.889 554 L HN 0.257 nan 8.230 nan 0.000 0.433 555 A N -1.156 121.467 122.820 -0.330 0.000 1.892 555 A HA -0.331 3.990 4.320 0.001 0.000 0.218 555 A C 2.239 179.731 177.584 -0.154 0.000 1.188 555 A CA 2.311 54.200 52.037 -0.247 0.000 0.631 555 A CB -0.794 18.068 19.000 -0.231 0.000 0.822 555 A HN 0.721 nan 8.150 nan 0.000 0.447 556 Q N -1.032 118.696 119.800 -0.119 0.000 2.016 556 Q HA 0.009 4.350 4.340 0.001 0.000 0.200 556 Q C 2.510 178.490 176.000 -0.033 0.000 0.978 556 Q CA 1.373 57.137 55.803 -0.065 0.000 0.833 556 Q CB -0.416 28.293 28.738 -0.048 0.000 0.895 556 Q HN 0.671 nan 8.270 nan 0.000 0.427 557 A N 0.192 123.002 122.820 -0.016 0.000 1.884 557 A HA -0.241 4.080 4.320 0.001 0.000 0.219 557 A C 2.301 179.905 177.584 0.032 0.000 1.197 557 A CA 2.042 54.098 52.037 0.032 0.000 0.637 557 A CB -1.138 17.911 19.000 0.082 0.000 0.827 557 A HN 0.251 nan 8.150 nan 0.000 0.450 558 V N -0.272 119.648 119.914 0.010 0.000 2.237 558 V HA -0.245 3.876 4.120 0.001 0.000 0.245 558 V C 3.087 179.187 176.094 0.010 0.000 1.046 558 V CA 2.097 64.412 62.300 0.025 0.000 1.007 558 V CB -1.498 30.309 31.823 -0.025 0.000 0.638 558 V HN 0.672 nan 8.190 nan 0.000 0.445 559 A N 0.072 122.876 122.820 -0.027 0.000 1.927 559 A HA -0.374 3.947 4.320 0.001 0.000 0.220 559 A C 2.321 179.903 177.584 -0.002 0.000 1.185 559 A CA 2.718 54.742 52.037 -0.022 0.000 0.639 559 A CB -0.643 18.332 19.000 -0.041 0.000 0.820 559 A HN 0.613 nan 8.150 nan 0.000 0.451 560 K N -0.530 119.873 120.400 0.004 0.000 2.009 560 K HA -0.223 4.098 4.320 0.001 0.000 0.210 560 K C 1.655 178.270 176.600 0.025 0.000 1.049 560 K CA 1.800 58.095 56.287 0.014 0.000 0.929 560 K CB -0.276 32.236 32.500 0.020 0.000 0.714 560 K HN 0.424 nan 8.250 nan 0.000 0.440 561 N N 0.661 119.384 118.700 0.038 0.000 2.272 561 N HA -0.131 4.610 4.740 0.001 0.000 0.185 561 N C 1.388 176.923 175.510 0.042 0.000 1.014 561 N CA 1.096 54.176 53.050 0.051 0.000 0.870 561 N CB -0.034 38.499 38.487 0.077 0.000 0.975 561 N HN 0.312 nan 8.380 nan 0.000 0.433 562 L N -1.336 119.906 121.223 0.030 0.000 2.640 562 L HA 0.324 4.665 4.340 0.001 0.000 0.230 562 L C 0.622 177.499 176.870 0.013 0.000 1.123 562 L CA -0.112 54.740 54.840 0.020 0.000 0.900 562 L CB -0.104 41.964 42.059 0.014 0.000 1.146 562 L HN 0.013 nan 8.230 nan 0.000 0.484 563 G N 1.921 110.729 108.800 0.013 0.000 2.531 563 G HA2 -0.216 3.745 3.960 0.001 0.000 0.283 563 G HA3 -0.216 3.745 3.960 0.001 0.000 0.283 563 G C -0.494 174.408 174.900 0.004 0.000 1.068 563 G CA 0.026 45.132 45.100 0.009 0.000 1.273 563 G HN 0.260 nan 8.290 nan 0.000 0.532 564 I N 0.000 120.570 120.570 -0.000 0.000 2.984 564 I HA 0.000 4.171 4.170 0.001 0.000 0.288 564 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 564 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494