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 1ybt_1_B DATA FIRST_RESID 291 DATA SEQUENCE AERXLATIXF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE SHGTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLXRDDATR TR 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.594 177.584 0.016 0.000 1.274 291 A CA 0.000 52.047 52.037 0.017 0.000 0.836 291 A CB 0.000 19.012 19.000 0.019 0.000 0.831 292 E N 0.681 120.889 120.200 0.014 0.000 2.319 292 E HA 0.471 4.820 4.350 -0.002 0.000 0.268 292 E C 0.212 176.821 176.600 0.016 0.000 1.050 292 E CA -0.398 56.010 56.400 0.014 0.000 0.878 292 E CB 1.876 31.582 29.700 0.010 0.000 1.066 292 E HN 0.629 nan 8.360 nan 0.000 0.406 296 A N 2.410 125.234 122.820 0.008 0.000 2.527 296 A HA 0.906 5.225 4.320 -0.002 0.000 0.293 296 A C -0.799 176.793 177.584 0.013 0.000 1.117 296 A CA -0.471 51.577 52.037 0.019 0.000 0.723 296 A CB 2.141 21.155 19.000 0.023 0.000 1.313 296 A HN 0.495 nan 8.150 nan 0.000 0.411 297 T N 2.343 116.928 114.554 0.053 0.000 2.767 297 T HA 0.565 4.914 4.350 -0.002 0.000 0.284 297 T C 0.016 174.794 174.700 0.130 0.000 0.973 297 T CA -0.143 61.993 62.100 0.060 0.000 0.996 297 T CB 0.240 69.151 68.868 0.072 0.000 0.927 297 T HN 0.430 nan 8.240 nan 0.000 0.456 301 T N -1.113 113.598 114.554 0.260 0.000 2.916 301 T HA 0.853 5.202 4.350 -0.002 0.000 0.292 301 T C -1.725 173.115 174.700 0.234 0.000 1.055 301 T CA -0.546 61.686 62.100 0.220 0.000 1.009 301 T CB 2.782 71.773 68.868 0.205 0.000 1.118 301 T HN 0.574 nan 8.240 nan 0.000 0.497 302 D N 0.201 120.715 120.400 0.189 0.000 2.769 302 D HA 0.364 5.003 4.640 -0.002 0.000 0.219 302 D C -1.006 175.361 176.300 0.113 0.000 1.245 302 D CA -0.582 53.512 54.000 0.157 0.000 0.801 302 D CB 1.662 42.536 40.800 0.122 0.000 1.598 302 D HN 0.740 nan 8.370 nan 0.000 0.485 303 I N 2.290 122.904 120.570 0.072 0.000 2.416 303 I HA 0.191 4.360 4.170 -0.002 0.000 0.288 303 I C 0.278 176.431 176.117 0.059 0.000 1.051 303 I CA -0.727 60.592 61.300 0.032 0.000 1.375 303 I CB 1.240 39.225 38.000 -0.025 0.000 1.407 303 I HN 0.153 nan 8.210 nan 0.000 0.516 304 V N 6.191 126.139 119.914 0.056 0.000 2.521 304 V HA 0.191 4.310 4.120 -0.002 0.000 0.286 304 V C 1.188 177.322 176.094 0.066 0.000 1.034 304 V CA 0.377 62.711 62.300 0.056 0.000 1.045 304 V CB 0.566 32.422 31.823 0.055 0.000 0.974 304 V HN 1.137 nan 8.190 nan 0.000 0.480 305 G N 4.367 113.196 108.800 0.048 0.000 2.249 305 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.273 305 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.273 305 G C 1.050 175.961 174.900 0.019 0.000 1.036 305 G CA 0.794 45.916 45.100 0.037 0.000 0.824 305 G HN 1.124 nan 8.290 nan 0.000 0.504 306 S N -1.107 114.601 115.700 0.013 0.000 2.374 306 S HA -0.218 4.251 4.470 -0.002 0.000 0.227 306 S C 2.205 176.608 174.600 -0.329 0.000 1.037 306 S CA 2.383 60.544 58.200 -0.065 0.000 1.024 306 S CB -0.748 62.524 63.200 0.121 0.000 0.861 306 S HN 0.658 nan 8.310 nan 0.000 0.456 307 T N 2.281 116.726 114.554 -0.181 0.000 2.580 307 T HA -0.236 4.113 4.350 -0.002 0.000 0.265 307 T C 1.975 176.539 174.700 -0.227 0.000 1.063 307 T CA 1.827 63.806 62.100 -0.201 0.000 1.170 307 T CB -0.613 68.193 68.868 -0.103 0.000 0.863 307 T HN 0.595 nan 8.240 nan 0.000 0.418 308 Q N -0.443 119.270 119.800 -0.145 0.000 2.170 308 Q HA -0.186 4.153 4.340 -0.002 0.000 0.203 308 Q C 2.162 178.057 176.000 -0.176 0.000 0.976 308 Q CA 1.504 57.225 55.803 -0.136 0.000 0.858 308 Q CB -0.130 28.556 28.738 -0.087 0.000 0.907 308 Q HN 0.726 nan 8.270 nan 0.000 0.433 309 H N -0.716 118.189 119.070 -0.275 0.000 2.353 309 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 309 H C 1.871 176.900 175.328 -0.500 0.000 1.090 309 H CA 1.598 57.478 56.048 -0.279 0.000 1.327 309 H CB 0.096 29.747 29.762 -0.185 0.000 1.383 309 H HN 0.397 nan 8.280 nan 0.000 0.508 310 A N 0.561 122.872 122.820 -0.848 0.000 1.877 310 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 310 A C 2.514 179.862 177.584 -0.393 0.000 1.186 310 A CA 1.527 52.938 52.037 -1.043 0.000 0.620 310 A CB -1.222 16.890 19.000 -1.479 0.000 0.822 310 A HN 0.548 nan 8.150 nan 0.000 0.443 311 A N -0.291 122.348 122.820 -0.302 0.000 1.972 311 A HA 0.173 4.492 4.320 -0.002 0.000 0.219 311 A C 2.430 179.945 177.584 -0.115 0.000 1.169 311 A CA 2.000 53.938 52.037 -0.164 0.000 0.635 311 A CB -0.849 18.069 19.000 -0.137 0.000 0.810 311 A HN 1.038 nan 8.150 nan 0.000 0.446 312 A N -1.213 121.527 122.820 -0.134 0.000 1.968 312 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 312 A C 1.938 179.492 177.584 -0.050 0.000 1.169 312 A CA 1.530 53.505 52.037 -0.103 0.000 0.638 312 A CB -0.308 18.596 19.000 -0.160 0.000 0.812 312 A HN 0.400 nan 8.150 nan 0.000 0.446 313 L N -1.853 119.366 121.223 -0.006 0.000 2.354 313 L HA 0.341 4.680 4.340 -0.002 0.000 0.212 313 L C 1.243 178.164 176.870 0.085 0.000 1.091 313 L CA 1.358 56.247 54.840 0.081 0.000 0.828 313 L CB -0.594 41.598 42.059 0.222 0.000 0.973 313 L HN 0.681 nan 8.230 nan 0.000 0.461 314 G N -0.921 107.915 108.800 0.061 0.000 2.699 314 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.686 314 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.686 314 G C -0.017 174.965 174.900 0.137 0.000 1.301 314 G CA -0.166 44.974 45.100 0.066 0.000 0.816 314 G HN 0.047 nan 8.290 nan 0.000 0.595 315 D N 0.173 120.645 120.400 0.120 0.000 2.117 315 D HA -0.001 4.638 4.640 -0.002 0.000 0.198 315 D C 2.028 178.430 176.300 0.170 0.000 0.982 315 D CA 1.766 55.869 54.000 0.171 0.000 0.828 315 D CB -0.191 40.679 40.800 0.116 0.000 0.967 315 D HN 0.526 nan 8.370 nan 0.000 0.464 316 D N 0.007 120.475 120.400 0.114 0.000 2.087 316 D HA -0.131 4.508 4.640 -0.002 0.000 0.192 316 D C 2.054 178.413 176.300 0.099 0.000 0.993 316 D CA 0.880 54.932 54.000 0.086 0.000 0.828 316 D CB 0.025 40.862 40.800 0.062 0.000 0.968 316 D HN -0.097 nan 8.370 nan 0.000 0.448 317 R N 0.129 120.702 120.500 0.121 0.000 2.083 317 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 317 R C 2.170 178.584 176.300 0.189 0.000 1.137 317 R CA 1.039 57.219 56.100 0.133 0.000 0.951 317 R CB -1.070 29.313 30.300 0.139 0.000 0.851 317 R HN 0.492 nan 8.270 nan 0.000 0.434 318 W N 1.198 122.526 121.300 0.046 0.000 2.355 318 W HA -0.261 4.397 4.660 -0.002 0.000 0.309 318 W C 1.812 178.350 176.519 0.031 0.000 1.206 318 W CA 1.324 58.697 57.345 0.047 0.000 1.284 318 W CB -0.181 29.307 29.460 0.046 0.000 1.145 318 W HN 0.058 nan 8.180 nan 0.000 0.502 319 R N 0.869 121.361 120.500 -0.014 0.000 2.127 319 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 319 R C 1.890 178.096 176.300 -0.156 0.000 1.134 319 R CA 2.338 58.357 56.100 -0.134 0.000 0.975 319 R CB -0.913 29.387 30.300 -0.000 0.000 0.865 319 R HN 0.211 nan 8.270 nan 0.000 0.447 320 D N -0.996 119.354 120.400 -0.083 0.000 2.123 320 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 320 D C 1.648 177.882 176.300 -0.109 0.000 0.976 320 D CA 0.655 54.616 54.000 -0.065 0.000 0.831 320 D CB -0.009 40.785 40.800 -0.009 0.000 0.974 320 D HN 0.152 nan 8.370 nan 0.000 0.469 321 L N 0.276 121.406 121.223 -0.155 0.000 2.056 321 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 321 L C 2.051 178.734 176.870 -0.312 0.000 1.078 321 L CA 1.442 56.168 54.840 -0.191 0.000 0.749 321 L CB -0.652 41.311 42.059 -0.160 0.000 0.901 321 L HN 0.198 nan 8.230 nan 0.000 0.433 322 L N -0.737 120.157 121.223 -0.549 0.000 2.083 322 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 322 L C 2.200 178.991 176.870 -0.131 0.000 1.083 322 L CA 1.383 55.943 54.840 -0.466 0.000 0.752 322 L CB -0.592 41.084 42.059 -0.639 0.000 0.899 322 L HN 0.322 nan 8.230 nan 0.000 0.433 323 D N -0.094 120.231 120.400 -0.126 0.000 2.117 323 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 323 D C 1.851 178.138 176.300 -0.021 0.000 0.987 323 D CA 1.338 55.311 54.000 -0.046 0.000 0.829 323 D CB -0.314 40.458 40.800 -0.048 0.000 0.961 323 D HN 0.441 nan 8.370 nan 0.000 0.460 324 N N -0.486 118.193 118.700 -0.034 0.000 2.188 324 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 324 N C 1.944 177.455 175.510 0.001 0.000 1.018 324 N CA 0.543 53.582 53.050 -0.019 0.000 0.858 324 N CB -0.108 38.367 38.487 -0.020 0.000 0.989 324 N HN 0.341 nan 8.380 nan 0.000 0.426 325 H N 1.719 120.731 119.070 -0.097 0.000 2.321 325 H HA -0.117 4.437 4.556 -0.002 0.000 0.300 325 H C 0.779 176.064 175.328 -0.072 0.000 1.087 325 H CA 1.676 57.671 56.048 -0.088 0.000 1.319 325 H CB 0.055 29.752 29.762 -0.109 0.000 1.379 325 H HN 0.145 nan 8.280 nan 0.000 0.501 326 D N -0.065 120.310 120.400 -0.042 0.000 2.149 326 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 326 D C 2.150 178.390 176.300 -0.101 0.000 0.990 326 D CA 1.677 55.672 54.000 -0.007 0.000 0.839 326 D CB -0.547 40.381 40.800 0.213 0.000 0.948 326 D HN 0.392 nan 8.370 nan 0.000 0.460 327 T N 0.620 115.136 114.554 -0.062 0.000 2.737 327 T HA -0.042 4.307 4.350 -0.002 0.000 0.265 327 T C 2.199 176.857 174.700 -0.070 0.000 1.038 327 T CA 0.523 62.596 62.100 -0.046 0.000 1.144 327 T CB -0.189 68.659 68.868 -0.033 0.000 0.866 327 T HN 0.126 nan 8.240 nan 0.000 0.434 328 I N 0.684 121.192 120.570 -0.103 0.000 2.142 328 I HA -0.165 4.004 4.170 -0.002 0.000 0.240 328 I C 2.496 178.511 176.117 -0.171 0.000 1.078 328 I CA 0.978 62.230 61.300 -0.080 0.000 1.343 328 I CB -0.429 37.525 38.000 -0.077 0.000 1.046 328 I HN 0.074 nan 8.210 nan 0.000 0.405 329 V N 0.198 119.865 119.914 -0.410 0.000 2.287 329 V HA -0.369 3.750 4.120 -0.002 0.000 0.248 329 V C 2.587 178.397 176.094 -0.474 0.000 1.053 329 V CA 2.015 63.957 62.300 -0.597 0.000 1.027 329 V CB -0.617 30.455 31.823 -1.252 0.000 0.646 329 V HN 0.586 nan 8.190 nan 0.000 0.447 330 C N -0.597 118.464 119.300 -0.398 0.000 2.429 330 C HA -0.175 4.284 4.460 -0.002 0.000 0.277 330 C C 2.797 177.761 174.990 -0.045 0.000 1.262 330 C CA 1.455 60.379 59.018 -0.156 0.000 1.733 330 C CB -1.201 26.533 27.740 -0.010 0.000 2.010 330 C HN 0.824 nan 8.230 nan 0.000 0.483 331 H N 0.852 119.863 119.070 -0.098 0.000 2.421 331 H HA -0.104 4.451 4.556 -0.002 0.000 0.298 331 H C 1.993 177.305 175.328 -0.026 0.000 1.087 331 H CA 2.102 58.116 56.048 -0.057 0.000 1.330 331 H CB -0.153 29.576 29.762 -0.055 0.000 1.388 331 H HN 0.328 nan 8.280 nan 0.000 0.526 332 E N 0.446 120.544 120.200 -0.169 0.000 2.047 332 E HA -0.074 4.275 4.350 -0.002 0.000 0.191 332 E C 2.366 179.023 176.600 0.094 0.000 0.987 332 E CA 1.291 57.644 56.400 -0.078 0.000 0.799 332 E CB -0.318 29.380 29.700 -0.003 0.000 0.752 332 E HN 0.618 nan 8.360 nan 0.000 0.449 333 I N 0.496 121.095 120.570 0.047 0.000 2.264 333 I HA -0.336 3.833 4.170 -0.002 0.000 0.248 333 I C 2.367 178.518 176.117 0.057 0.000 1.111 333 I CA 1.267 62.639 61.300 0.120 0.000 1.382 333 I CB -0.229 37.768 38.000 -0.006 0.000 1.060 333 I HN 0.197 nan 8.210 nan 0.000 0.418 334 Q N 0.202 119.982 119.800 -0.033 0.000 2.079 334 Q HA -0.164 4.175 4.340 -0.002 0.000 0.200 334 Q C 2.371 178.313 176.000 -0.098 0.000 0.974 334 Q CA 1.191 56.958 55.803 -0.059 0.000 0.840 334 Q CB -0.099 28.612 28.738 -0.045 0.000 0.898 334 Q HN 0.422 nan 8.270 nan 0.000 0.430 335 R N -0.318 120.049 120.500 -0.221 0.000 2.127 335 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 335 R C 1.073 177.108 176.300 -0.442 0.000 1.134 335 R CA 1.145 57.005 56.100 -0.400 0.000 0.975 335 R CB -0.065 29.837 30.300 -0.662 0.000 0.865 335 R HN 0.207 nan 8.270 nan 0.000 0.447 336 F N -0.566 119.396 119.950 0.020 0.000 2.639 336 F HA 0.269 4.795 4.527 -0.002 0.000 0.300 336 F C 1.266 177.182 175.800 0.193 0.000 1.109 336 F CA 0.230 58.302 58.000 0.120 0.000 1.335 336 F CB 0.972 40.073 39.000 0.169 0.000 1.014 336 F HN 0.131 nan 8.300 nan 0.000 0.537 337 G N 0.800 109.695 108.800 0.159 0.000 2.176 337 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.252 337 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.252 337 G C 0.602 175.462 174.900 -0.067 0.000 1.024 337 G CA -0.080 45.063 45.100 0.072 0.000 0.755 337 G HN 0.729 nan 8.290 nan 0.000 0.507 338 G N -1.112 107.525 108.800 -0.271 0.000 2.477 338 G HA2 0.646 4.605 3.960 -0.002 0.000 0.304 338 G HA3 0.646 4.605 3.960 -0.002 0.000 0.304 338 G C -0.145 174.447 174.900 -0.512 0.000 1.175 338 G CA -0.806 43.699 45.100 -0.991 0.000 0.907 338 G HN 0.334 nan 8.290 nan 0.000 0.509 339 R N 0.436 120.627 120.500 -0.515 0.000 2.476 339 R HA 0.194 4.532 4.340 -0.002 0.000 0.305 339 R C -0.503 175.661 176.300 -0.226 0.000 0.965 339 R CA -0.566 55.371 56.100 -0.273 0.000 0.867 339 R CB 2.248 32.427 30.300 -0.203 0.000 1.176 339 R HN 0.791 nan 8.270 nan 0.000 0.447 340 E N 2.610 122.730 120.200 -0.133 0.000 2.392 340 E HA 0.206 4.555 4.350 -0.002 0.000 0.264 340 E C -0.528 176.001 176.600 -0.119 0.000 1.024 340 E CA -0.275 56.078 56.400 -0.079 0.000 0.903 340 E CB 0.877 30.575 29.700 -0.003 0.000 0.963 340 E HN 0.370 nan 8.360 nan 0.000 0.432 341 V N 0.745 120.579 119.914 -0.134 0.000 3.159 341 V HA 0.418 4.537 4.120 -0.002 0.000 0.308 341 V C -0.747 175.259 176.094 -0.146 0.000 1.190 341 V CA -1.102 61.114 62.300 -0.139 0.000 1.037 341 V CB 1.720 33.464 31.823 -0.131 0.000 1.060 341 V HN 0.906 nan 8.190 nan 0.000 0.437 342 N N 1.008 119.632 118.700 -0.127 0.000 2.688 342 N HA -0.186 4.553 4.740 -0.002 0.000 0.258 342 N C 1.019 176.457 175.510 -0.121 0.000 1.016 342 N CA 1.219 54.207 53.050 -0.103 0.000 0.747 342 N CB -1.554 36.888 38.487 -0.075 0.000 0.895 342 N HN 1.285 nan 8.380 nan 0.000 0.543 343 T N -3.647 110.822 114.554 -0.140 0.000 3.003 343 T HA -0.060 4.289 4.350 -0.002 0.000 0.270 343 T C 0.992 175.618 174.700 -0.124 0.000 1.153 343 T CA 0.799 62.803 62.100 -0.159 0.000 1.089 343 T CB -0.124 68.657 68.868 -0.144 0.000 0.838 343 T HN 0.653 nan 8.240 nan 0.000 0.562 344 A N 0.878 123.651 122.820 -0.078 0.000 2.445 344 A HA 0.581 4.900 4.320 -0.002 0.000 0.242 344 A C 1.118 178.669 177.584 -0.055 0.000 1.075 344 A CA 0.069 52.077 52.037 -0.049 0.000 0.777 344 A CB -0.793 18.195 19.000 -0.021 0.000 1.013 344 A HN 1.678 nan 8.150 nan 0.000 0.493 345 G N 1.580 110.357 108.800 -0.037 0.000 2.728 345 G HA2 0.014 3.973 3.960 -0.002 0.000 0.686 345 G HA3 0.014 3.973 3.960 -0.002 0.000 0.686 345 G C -0.176 174.694 174.900 -0.051 0.000 1.337 345 G CA 0.243 45.329 45.100 -0.024 0.000 0.861 345 G HN 1.565 nan 8.290 nan 0.000 0.597 346 D N 0.694 121.086 120.400 -0.014 0.000 2.336 346 D HA 0.348 4.987 4.640 -0.002 0.000 0.228 346 D C 1.268 177.578 176.300 0.017 0.000 1.120 346 D CA 0.799 54.787 54.000 -0.021 0.000 0.839 346 D CB -0.141 40.680 40.800 0.036 0.000 0.932 346 D HN 0.854 nan 8.370 nan 0.000 0.509 347 G N -0.652 108.161 108.800 0.022 0.000 2.532 347 G HA2 0.497 4.456 3.960 -0.002 0.000 0.291 347 G HA3 0.497 4.456 3.960 -0.002 0.000 0.291 347 G C -1.106 173.817 174.900 0.037 0.000 1.349 347 G CA -0.731 44.447 45.100 0.129 0.000 1.038 347 G HN 0.111 nan 8.290 nan 0.000 0.518 348 F N -0.967 119.025 119.950 0.070 0.000 2.507 348 F HA 0.541 5.067 4.527 -0.002 0.000 0.325 348 F C -0.167 175.581 175.800 -0.086 0.000 1.116 348 F CA -0.481 57.518 58.000 -0.002 0.000 0.930 348 F CB 2.767 41.767 39.000 0.001 0.000 1.146 348 F HN 0.184 nan 8.300 nan 0.000 0.447 349 V N 2.980 122.873 119.914 -0.035 0.000 2.588 349 V HA 0.909 5.028 4.120 -0.002 0.000 0.304 349 V C -0.699 175.296 176.094 -0.164 0.000 1.042 349 V CA -0.798 61.332 62.300 -0.283 0.000 0.877 349 V CB 1.430 32.983 31.823 -0.450 0.000 0.996 349 V HN 0.886 nan 8.190 nan 0.000 0.425 350 A N 2.809 125.535 122.820 -0.157 0.000 2.549 350 A HA 0.925 5.244 4.320 -0.002 0.000 0.297 350 A C -0.254 177.267 177.584 -0.104 0.000 1.061 350 A CA -0.422 51.537 52.037 -0.131 0.000 0.690 350 A CB 2.081 21.020 19.000 -0.102 0.000 1.287 350 A HN 0.950 nan 8.150 nan 0.000 0.402 351 T N -1.038 113.382 114.554 -0.223 0.000 2.895 351 T HA 0.818 5.167 4.350 -0.002 0.000 0.283 351 T C -0.819 173.684 174.700 -0.328 0.000 1.014 351 T CA -0.394 61.643 62.100 -0.105 0.000 1.037 351 T CB 0.690 69.509 68.868 -0.082 0.000 1.006 351 T HN 0.393 nan 8.240 nan 0.000 0.468 352 F N 0.184 120.122 119.950 -0.020 0.000 2.556 352 F HA 0.475 5.001 4.527 -0.002 0.000 0.314 352 F C 1.565 177.365 175.800 0.000 0.000 1.106 352 F CA -1.125 56.874 58.000 -0.003 0.000 0.911 352 F CB 2.137 41.138 39.000 0.001 0.000 1.190 352 F HN 0.638 nan 8.300 nan 0.000 0.448 353 T N 0.066 114.719 114.554 0.164 0.000 2.821 353 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 353 T C 0.793 175.565 174.700 0.120 0.000 1.046 353 T CA 1.378 63.541 62.100 0.104 0.000 1.139 353 T CB -0.048 68.860 68.868 0.068 0.000 0.871 353 T HN 0.379 nan 8.240 nan 0.000 0.454 354 S N 0.643 116.443 115.700 0.167 0.000 2.438 354 S HA 0.356 4.825 4.470 -0.002 0.000 0.316 354 S C -2.036 172.616 174.600 0.088 0.000 1.084 354 S CA -1.797 56.476 58.200 0.122 0.000 1.107 354 S CB 1.496 64.772 63.200 0.127 0.000 0.981 354 S HN -0.014 nan 8.310 nan 0.000 0.466 355 P HA -0.109 nan 4.420 nan 0.000 0.216 355 P C 1.718 178.979 177.300 -0.065 0.000 1.153 355 P CA 1.171 64.261 63.100 -0.017 0.000 0.848 355 P CB -0.015 31.687 31.700 0.003 0.000 0.787 356 S N -0.141 115.568 115.700 0.016 0.000 2.368 356 S HA -0.157 4.312 4.470 -0.002 0.000 0.225 356 S C 2.143 176.719 174.600 -0.039 0.000 1.030 356 S CA 1.300 59.538 58.200 0.062 0.000 0.999 356 S CB -1.561 61.745 63.200 0.176 0.000 0.844 356 S HN 0.113 nan 8.310 nan 0.000 0.459 357 A N 2.060 124.868 122.820 -0.021 0.000 1.933 357 A HA 0.313 4.631 4.320 -0.002 0.000 0.218 357 A C 2.526 179.806 177.584 -0.506 0.000 1.175 357 A CA 1.711 53.720 52.037 -0.047 0.000 0.628 357 A CB -1.423 17.696 19.000 0.198 0.000 0.814 357 A HN 0.898 nan 8.150 nan 0.000 0.444 358 A N -0.077 122.282 122.820 -0.768 0.000 1.930 358 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 358 A C 2.089 179.196 177.584 -0.796 0.000 1.175 358 A CA 1.456 52.649 52.037 -1.405 0.000 0.627 358 A CB -0.544 17.829 19.000 -1.044 0.000 0.815 358 A HN 0.502 nan 8.150 nan 0.000 0.443 359 I N -0.341 119.899 120.570 -0.550 0.000 2.252 359 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 359 I C 2.954 178.736 176.117 -0.558 0.000 1.102 359 I CA 1.001 61.998 61.300 -0.506 0.000 1.385 359 I CB -0.329 37.299 38.000 -0.620 0.000 1.064 359 I HN 0.340 nan 8.210 nan 0.000 0.414 360 A N -0.231 122.247 122.820 -0.571 0.000 1.933 360 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 360 A C 2.530 179.537 177.584 -0.963 0.000 1.175 360 A CA 1.870 53.583 52.037 -0.540 0.000 0.628 360 A CB -1.291 17.502 19.000 -0.345 0.000 0.814 360 A HN 0.626 nan 8.150 nan 0.000 0.444 361 C N -0.697 117.821 119.300 -1.304 0.000 2.436 361 C HA 0.084 4.543 4.460 -0.002 0.000 0.277 361 C C 3.162 177.855 174.990 -0.495 0.000 1.241 361 C CA 1.315 59.643 59.018 -1.149 0.000 1.721 361 C CB -1.342 25.976 27.740 -0.704 0.000 2.043 361 C HN 0.690 nan 8.230 nan 0.000 0.472 362 A N 0.052 122.628 122.820 -0.407 0.000 1.883 362 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 362 A C 1.976 179.450 177.584 -0.183 0.000 1.186 362 A CA 2.470 54.372 52.037 -0.225 0.000 0.624 362 A CB -1.065 17.820 19.000 -0.191 0.000 0.822 362 A HN 0.699 nan 8.150 nan 0.000 0.444 363 D N -0.279 119.985 120.400 -0.227 0.000 2.123 363 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 363 D C 1.583 177.819 176.300 -0.106 0.000 0.992 363 D CA 1.556 55.465 54.000 -0.151 0.000 0.833 363 D CB -0.288 40.418 40.800 -0.157 0.000 0.954 363 D HN 0.433 nan 8.370 nan 0.000 0.455 364 D N -0.570 119.748 120.400 -0.135 0.000 2.149 364 D HA -0.042 4.597 4.640 -0.002 0.000 0.201 364 D C 2.351 178.639 176.300 -0.020 0.000 0.972 364 D CA 0.260 54.239 54.000 -0.035 0.000 0.835 364 D CB 0.105 40.938 40.800 0.055 0.000 0.966 364 D HN 0.320 nan 8.370 nan 0.000 0.476 365 I N 0.487 121.023 120.570 -0.057 0.000 2.286 365 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 365 I C 2.453 178.556 176.117 -0.023 0.000 1.115 365 I CA 0.438 61.709 61.300 -0.048 0.000 1.392 365 I CB 0.012 37.964 38.000 -0.079 0.000 1.065 365 I HN -0.120 nan 8.210 nan 0.000 0.418 366 V N 0.707 120.607 119.914 -0.025 0.000 2.295 366 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 366 V C 2.066 178.164 176.094 0.007 0.000 1.049 366 V CA 2.017 64.315 62.300 -0.003 0.000 1.024 366 V CB -0.581 31.235 31.823 -0.011 0.000 0.648 366 V HN 0.416 nan 8.190 nan 0.000 0.447 367 D N 0.222 120.623 120.400 0.003 0.000 2.103 367 D HA -0.072 4.567 4.640 -0.002 0.000 0.199 367 D C 2.245 178.557 176.300 0.019 0.000 0.978 367 D CA 1.600 55.607 54.000 0.012 0.000 0.829 367 D CB -0.329 40.478 40.800 0.013 0.000 0.981 367 D HN 0.417 nan 8.370 nan 0.000 0.464 368 A N 0.741 123.572 122.820 0.019 0.000 1.978 368 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 368 A C 2.488 180.085 177.584 0.021 0.000 1.170 368 A CA 1.066 53.117 52.037 0.023 0.000 0.636 368 A CB -0.626 18.389 19.000 0.026 0.000 0.810 368 A HN 0.149 nan 8.150 nan 0.000 0.448 369 V N -0.446 119.481 119.914 0.023 0.000 2.548 369 V HA -0.159 3.960 4.120 -0.002 0.000 0.249 369 V C 2.986 179.106 176.094 0.043 0.000 1.055 369 V CA 1.475 63.801 62.300 0.043 0.000 1.065 369 V CB -0.912 30.956 31.823 0.075 0.000 0.681 369 V HN 0.613 nan 8.190 nan 0.000 0.462 370 A N 0.367 123.209 122.820 0.037 0.000 1.986 370 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 370 A C 2.241 179.848 177.584 0.038 0.000 1.171 370 A CA 1.927 53.986 52.037 0.038 0.000 0.640 370 A CB -0.679 18.340 19.000 0.032 0.000 0.811 370 A HN 0.633 nan 8.150 nan 0.000 0.451 371 A N -1.282 121.558 122.820 0.032 0.000 2.277 371 A HA 0.274 4.593 4.320 -0.002 0.000 0.208 371 A C 1.510 179.113 177.584 0.033 0.000 1.202 371 A CA 0.953 53.008 52.037 0.030 0.000 0.762 371 A CB -0.457 18.557 19.000 0.024 0.000 0.770 371 A HN 0.488 nan 8.150 nan 0.000 0.487 372 L N -2.344 118.902 121.223 0.039 0.000 2.966 372 L HA 0.307 4.646 4.340 -0.002 0.000 0.262 372 L C 1.480 178.388 176.870 0.062 0.000 1.165 372 L CA 0.470 55.335 54.840 0.041 0.000 0.978 372 L CB 0.430 42.506 42.059 0.028 0.000 1.337 372 L HN 0.476 nan 8.230 nan 0.000 0.563 373 G N 1.620 110.463 108.800 0.072 0.000 2.159 373 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.256 373 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.256 373 G C 0.221 175.201 174.900 0.134 0.000 0.977 373 G CA 0.559 45.725 45.100 0.111 0.000 0.652 373 G HN 0.425 nan 8.290 nan 0.000 0.531 374 I N -3.599 117.010 120.570 0.064 0.000 3.002 374 I HA 0.957 5.126 4.170 -0.002 0.000 0.310 374 I C -0.363 175.781 176.117 0.045 0.000 1.087 374 I CA -1.485 59.834 61.300 0.032 0.000 1.017 374 I CB 1.981 39.927 38.000 -0.090 0.000 1.226 374 I HN 0.002 nan 8.210 nan 0.000 0.443 375 E N 1.713 121.942 120.200 0.049 0.000 2.336 375 E HA 0.681 5.030 4.350 -0.002 0.000 0.267 375 E C -1.293 175.338 176.600 0.053 0.000 0.906 375 E CA -1.023 55.408 56.400 0.051 0.000 0.781 375 E CB 3.167 32.898 29.700 0.052 0.000 1.261 375 E HN 0.615 nan 8.360 nan 0.000 0.436 376 V N -1.431 118.518 119.914 0.060 0.000 3.074 376 V HA 0.739 4.858 4.120 -0.002 0.000 0.314 376 V C -0.828 175.303 176.094 0.062 0.000 1.117 376 V CA -1.184 61.160 62.300 0.074 0.000 1.014 376 V CB 1.837 33.724 31.823 0.106 0.000 1.057 376 V HN 0.791 nan 8.190 nan 0.000 0.438 377 R N 1.961 122.503 120.500 0.069 0.000 2.670 377 R HA 0.891 5.230 4.340 -0.002 0.000 0.289 377 R C -1.505 174.840 176.300 0.075 0.000 0.965 377 R CA -0.799 55.335 56.100 0.058 0.000 0.899 377 R CB 2.107 32.438 30.300 0.050 0.000 1.173 377 R HN 0.751 nan 8.270 nan 0.000 0.456 378 I N 1.418 122.026 120.570 0.063 0.000 2.582 378 I HA 0.495 4.664 4.170 -0.002 0.000 0.292 378 I C -0.215 175.948 176.117 0.077 0.000 1.066 378 I CA -1.034 60.314 61.300 0.081 0.000 1.053 378 I CB 2.621 40.651 38.000 0.050 0.000 1.241 378 I HN 0.918 nan 8.210 nan 0.000 0.421 379 G N 6.179 115.051 108.800 0.120 0.000 2.448 379 G HA2 0.854 4.813 3.960 -0.002 0.000 0.324 379 G HA3 0.854 4.813 3.960 -0.002 0.000 0.324 379 G C -1.100 173.898 174.900 0.164 0.000 1.203 379 G CA -0.460 44.697 45.100 0.095 0.000 0.954 379 G HN 0.455 nan 8.290 nan 0.000 0.480 380 I N 0.807 121.446 120.570 0.116 0.000 2.569 380 I HA 0.407 4.575 4.170 -0.002 0.000 0.290 380 I C -0.908 175.302 176.117 0.154 0.000 1.088 380 I CA -0.806 60.576 61.300 0.137 0.000 1.047 380 I CB 2.734 40.758 38.000 0.040 0.000 1.237 380 I HN 0.654 nan 8.210 nan 0.000 0.421 381 H N 4.308 123.414 119.070 0.061 0.000 3.008 381 H HA 0.863 5.417 4.556 -0.002 0.000 0.354 381 H C -1.733 173.620 175.328 0.041 0.000 1.252 381 H CA -0.582 55.468 56.048 0.004 0.000 1.117 381 H CB 2.195 31.916 29.762 -0.069 0.000 1.857 381 H HN 0.679 nan 8.280 nan 0.000 0.547 382 A N 1.586 123.940 122.820 -0.778 0.000 2.374 382 A HA 0.804 5.123 4.320 -0.002 0.000 0.305 382 A C -0.567 176.650 177.584 -0.611 0.000 1.053 382 A CA 0.056 51.816 52.037 -0.461 0.000 0.726 382 A CB 1.272 20.145 19.000 -0.212 0.000 1.229 382 A HN 1.112 nan 8.150 nan 0.000 0.431 383 G N 0.080 108.729 108.800 -0.253 0.000 2.550 383 G HA2 0.506 4.465 3.960 -0.002 0.000 0.293 383 G HA3 0.506 4.465 3.960 -0.002 0.000 0.293 383 G C -1.498 173.402 174.900 0.001 0.000 1.402 383 G CA -0.586 44.462 45.100 -0.087 0.000 0.784 383 G HN 0.791 nan 8.290 nan 0.000 0.482 384 E N -0.489 119.737 120.200 0.043 0.000 2.229 384 E HA 0.511 4.860 4.350 -0.002 0.000 0.283 384 E C 0.075 176.709 176.600 0.057 0.000 1.030 384 E CA -0.539 55.887 56.400 0.044 0.000 0.836 384 E CB 1.303 31.032 29.700 0.048 0.000 1.068 384 E HN 0.705 nan 8.360 nan 0.000 0.401 385 V N 0.707 120.650 119.914 0.049 0.000 3.160 385 V HA 0.532 4.650 4.120 -0.002 0.000 0.310 385 V C -0.906 175.214 176.094 0.043 0.000 1.181 385 V CA -1.019 61.315 62.300 0.056 0.000 1.047 385 V CB 1.932 33.792 31.823 0.061 0.000 1.068 385 V HN 0.645 nan 8.190 nan 0.000 0.441 386 E N 1.021 121.247 120.200 0.045 0.000 2.109 386 E HA 0.584 4.933 4.350 -0.002 0.000 0.278 386 E C -1.252 175.365 176.600 0.029 0.000 0.954 386 E CA -0.593 55.828 56.400 0.035 0.000 0.779 386 E CB 2.042 31.765 29.700 0.038 0.000 1.093 386 E HN 0.561 nan 8.360 nan 0.000 0.401 387 V N 4.321 124.247 119.914 0.020 0.000 2.370 387 V HA 0.345 4.464 4.120 -0.002 0.000 0.283 387 V C -0.206 175.894 176.094 0.010 0.000 1.023 387 V CA -0.739 61.566 62.300 0.010 0.000 0.857 387 V CB 1.008 32.833 31.823 0.002 0.000 0.985 387 V HN 0.608 nan 8.190 nan 0.000 0.443 388 R N 2.757 123.262 120.500 0.010 0.000 2.409 388 R HA 0.498 4.837 4.340 -0.002 0.000 0.313 388 R C -1.293 175.014 176.300 0.013 0.000 0.953 388 R CA -0.581 55.529 56.100 0.017 0.000 0.849 388 R CB 1.434 31.752 30.300 0.031 0.000 1.171 388 R HN 0.586 nan 8.270 nan 0.000 0.458 389 D N 2.099 122.506 120.400 0.012 0.000 2.380 389 D HA 0.409 5.047 4.640 -0.002 0.000 0.230 389 D C -0.549 175.773 176.300 0.036 0.000 1.154 389 D CA 0.241 54.245 54.000 0.007 0.000 0.859 389 D CB 1.214 42.014 40.800 -0.001 0.000 1.045 389 D HN 0.602 nan 8.370 nan 0.000 0.495 390 A N 1.812 124.670 122.820 0.062 0.000 2.313 390 A HA 0.505 4.824 4.320 -0.002 0.000 0.323 390 A C 0.880 178.535 177.584 0.118 0.000 1.133 390 A CA -0.612 51.515 52.037 0.151 0.000 0.847 390 A CB 1.627 20.863 19.000 0.393 0.000 1.308 390 A HN 0.380 nan 8.150 nan 0.000 0.475 391 S N -0.577 115.204 115.700 0.135 0.000 2.631 391 S HA -0.012 4.457 4.470 -0.002 0.000 0.217 391 S C 0.926 175.588 174.600 0.103 0.000 0.958 391 S CA 0.597 58.844 58.200 0.078 0.000 0.920 391 S CB -0.519 62.712 63.200 0.051 0.000 0.776 391 S HN 0.806 nan 8.310 nan 0.000 0.517 392 H N -0.732 118.328 119.070 -0.016 0.000 2.594 392 H HA 0.492 5.047 4.556 -0.002 0.000 0.279 392 H C 0.573 175.887 175.328 -0.024 0.000 1.042 392 H CA 0.602 56.639 56.048 -0.018 0.000 1.177 392 H CB -0.252 29.500 29.762 -0.016 0.000 1.524 392 H HN 0.345 nan 8.280 nan 0.000 0.537 393 G N 0.219 108.796 108.800 -0.371 0.000 2.334 393 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.566 393 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.566 393 G C -1.371 173.325 174.900 -0.341 0.000 1.413 393 G CA -0.543 44.337 45.100 -0.365 0.000 0.993 393 G HN 0.262 nan 8.290 nan 0.000 0.642 394 T N 1.500 115.929 114.554 -0.208 0.000 2.795 394 T HA 0.624 4.972 4.350 -0.002 0.000 0.282 394 T C -0.482 174.144 174.700 -0.123 0.000 0.980 394 T CA -0.100 61.917 62.100 -0.137 0.000 1.012 394 T CB 1.254 70.064 68.868 -0.097 0.000 0.936 394 T HN 0.536 nan 8.240 nan 0.000 0.457 395 D N 1.189 121.542 120.400 -0.078 0.000 2.252 395 D HA 0.632 5.271 4.640 -0.002 0.000 0.245 395 D C -0.778 175.510 176.300 -0.020 0.000 1.009 395 D CA -0.382 53.589 54.000 -0.048 0.000 0.870 395 D CB 1.690 42.480 40.800 -0.016 0.000 1.251 395 D HN 0.192 nan 8.370 nan 0.000 0.460 396 V N 0.868 120.776 119.914 -0.010 0.000 2.769 396 V HA 0.918 5.037 4.120 -0.002 0.000 0.312 396 V C -0.508 175.613 176.094 0.045 0.000 1.061 396 V CA -0.560 61.748 62.300 0.014 0.000 0.931 396 V CB 1.672 33.499 31.823 0.007 0.000 1.010 396 V HN 0.758 nan 8.190 nan 0.000 0.433 397 A N 2.093 124.951 122.820 0.063 0.000 2.587 397 A HA 1.053 5.372 4.320 -0.002 0.000 0.293 397 A C -0.230 177.415 177.584 0.102 0.000 1.087 397 A CA -0.072 52.019 52.037 0.089 0.000 0.692 397 A CB 2.022 21.068 19.000 0.076 0.000 1.291 397 A HN 2.181 nan 8.150 nan 0.000 0.407 398 G N -1.274 107.609 108.800 0.138 0.000 2.339 398 G HA2 0.427 4.386 3.960 -0.002 0.000 0.381 398 G HA3 0.427 4.386 3.960 -0.002 0.000 0.381 398 G C 0.254 175.249 174.900 0.158 0.000 1.400 398 G CA -0.010 45.162 45.100 0.119 0.000 1.002 398 G HN 1.446 nan 8.290 nan 0.000 0.633 399 V N 1.011 120.979 119.914 0.090 0.000 2.287 399 V HA -0.128 3.991 4.120 -0.002 0.000 0.248 399 V C 3.441 179.589 176.094 0.091 0.000 1.053 399 V CA 3.612 65.946 62.300 0.057 0.000 1.027 399 V CB -1.316 30.535 31.823 0.046 0.000 0.646 399 V HN 1.702 nan 8.190 nan 0.000 0.447 400 A N -0.060 122.838 122.820 0.129 0.000 1.927 400 A HA -0.224 4.094 4.320 -0.002 0.000 0.220 400 A C 2.391 180.093 177.584 0.197 0.000 1.185 400 A CA 2.466 54.623 52.037 0.202 0.000 0.639 400 A CB -0.840 18.268 19.000 0.179 0.000 0.820 400 A HN 0.383 nan 8.150 nan 0.000 0.451 401 V N -0.855 119.177 119.914 0.196 0.000 2.407 401 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 401 V C 2.336 178.434 176.094 0.007 0.000 1.055 401 V CA 2.438 64.875 62.300 0.229 0.000 1.049 401 V CB -1.101 30.854 31.823 0.220 0.000 0.662 401 V HN 0.713 nan 8.190 nan 0.000 0.455 402 H N -0.462 118.562 119.070 -0.077 0.000 2.357 402 H HA -0.045 4.510 4.556 -0.002 0.000 0.301 402 H C 2.197 177.333 175.328 -0.319 0.000 1.082 402 H CA 1.631 57.577 56.048 -0.170 0.000 1.342 402 H CB -0.131 29.560 29.762 -0.119 0.000 1.389 402 H HN 0.216 nan 8.280 nan 0.000 0.511 403 I N -0.104 120.317 120.570 -0.249 0.000 2.127 403 I HA -0.199 3.970 4.170 -0.002 0.000 0.241 403 I C 2.644 178.430 176.117 -0.552 0.000 1.075 403 I CA 1.633 62.602 61.300 -0.552 0.000 1.334 403 I CB -1.486 35.937 38.000 -0.962 0.000 1.040 403 I HN 0.385 nan 8.210 nan 0.000 0.405 404 G N 0.695 109.212 108.800 -0.472 0.000 2.440 404 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 404 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 404 G C 1.878 176.030 174.900 -1.247 0.000 1.154 404 G CA 1.120 45.844 45.100 -0.627 0.000 0.767 404 G HN 0.510 nan 8.290 nan 0.000 0.552 405 A N 0.214 122.124 122.820 -1.517 0.000 1.933 405 A HA -0.006 4.312 4.320 -0.002 0.000 0.218 405 A C 2.431 179.716 177.584 -0.498 0.000 1.175 405 A CA 1.788 53.188 52.037 -1.062 0.000 0.628 405 A CB -0.368 18.258 19.000 -0.624 0.000 0.814 405 A HN 0.227 nan 8.150 nan 0.000 0.444 406 R N -0.113 120.138 120.500 -0.415 0.000 2.075 406 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 406 R C 2.069 178.235 176.300 -0.223 0.000 1.126 406 R CA 1.515 57.458 56.100 -0.261 0.000 0.963 406 R CB -1.099 29.057 30.300 -0.239 0.000 0.858 406 R HN 0.371 nan 8.270 nan 0.000 0.435 407 V N 0.168 119.920 119.914 -0.270 0.000 2.332 407 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 407 V C 2.659 178.691 176.094 -0.104 0.000 1.055 407 V CA 1.918 64.114 62.300 -0.172 0.000 1.038 407 V CB -0.731 30.994 31.823 -0.163 0.000 0.651 407 V HN 0.444 nan 8.190 nan 0.000 0.450 408 C N 0.455 119.684 119.300 -0.119 0.000 2.413 408 C HA -0.152 4.307 4.460 -0.002 0.000 0.277 408 C C 3.123 178.098 174.990 -0.025 0.000 1.228 408 C CA 0.998 60.000 59.018 -0.027 0.000 1.731 408 C CB -1.301 26.456 27.740 0.028 0.000 2.042 408 C HN 0.596 nan 8.230 nan 0.000 0.468 409 A N 0.178 122.963 122.820 -0.057 0.000 1.986 409 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 409 A C 2.117 179.686 177.584 -0.025 0.000 1.171 409 A CA 2.037 54.053 52.037 -0.036 0.000 0.640 409 A CB -0.726 18.241 19.000 -0.054 0.000 0.811 409 A HN 0.734 nan 8.150 nan 0.000 0.451 410 L N -0.993 120.209 121.223 -0.035 0.000 2.395 410 L HA 0.112 4.451 4.340 -0.002 0.000 0.218 410 L C 1.500 178.368 176.870 -0.004 0.000 1.130 410 L CA 0.042 54.869 54.840 -0.021 0.000 0.826 410 L CB -0.516 41.526 42.059 -0.030 0.000 0.941 410 L HN 0.404 nan 8.230 nan 0.000 0.451 411 A N 0.230 123.051 122.820 0.001 0.000 2.407 411 A HA 0.512 4.831 4.320 -0.002 0.000 0.248 411 A C 0.630 178.225 177.584 0.019 0.000 1.082 411 A CA 0.214 52.260 52.037 0.015 0.000 0.785 411 A CB 0.220 19.234 19.000 0.023 0.000 1.020 411 A HN 0.215 nan 8.150 nan 0.000 0.489 412 G N 0.359 109.172 108.800 0.021 0.000 2.557 412 G HA2 0.555 4.514 3.960 -0.002 0.000 0.292 412 G HA3 0.555 4.514 3.960 -0.002 0.000 0.292 412 G C -2.869 172.047 174.900 0.027 0.000 1.237 412 G CA -1.594 43.519 45.100 0.022 0.000 0.978 412 G HN 0.529 nan 8.290 nan 0.000 0.498 413 P HA 0.179 nan 4.420 nan 0.000 0.264 413 P C 0.232 177.549 177.300 0.029 0.000 1.193 413 P CA 0.448 63.567 63.100 0.033 0.000 0.763 413 P CB 1.088 32.809 31.700 0.034 0.000 0.810 414 S N -0.570 115.149 115.700 0.031 0.000 3.476 414 S HA -0.241 4.228 4.470 -0.002 0.000 0.309 414 S C 0.256 174.867 174.600 0.017 0.000 1.222 414 S CA 1.130 59.344 58.200 0.024 0.000 0.922 414 S CB -1.691 61.523 63.200 0.022 0.000 1.023 414 S HN 0.744 nan 8.310 nan 0.000 0.591 415 E N 0.187 120.400 120.200 0.021 0.000 2.195 415 E HA 0.556 4.904 4.350 -0.002 0.000 0.271 415 E C -0.779 175.834 176.600 0.021 0.000 0.923 415 E CA -0.735 55.677 56.400 0.019 0.000 0.790 415 E CB 1.413 31.127 29.700 0.023 0.000 1.155 415 E HN 0.110 nan 8.360 nan 0.000 0.402 416 V N 5.265 125.189 119.914 0.018 0.000 2.334 416 V HA 0.308 4.427 4.120 -0.002 0.000 0.281 416 V C -0.622 175.503 176.094 0.052 0.000 1.016 416 V CA -0.706 61.606 62.300 0.021 0.000 0.832 416 V CB 1.038 32.855 31.823 -0.009 0.000 0.999 416 V HN 0.570 nan 8.190 nan 0.000 0.439 417 L N 6.923 128.177 121.223 0.051 0.000 2.329 417 L HA 0.838 5.177 4.340 -0.002 0.000 0.279 417 L C -0.174 176.728 176.870 0.053 0.000 1.014 417 L CA 0.003 54.878 54.840 0.057 0.000 0.814 417 L CB 1.957 44.035 42.059 0.032 0.000 1.257 417 L HN 0.586 nan 8.230 nan 0.000 0.424 418 V N 0.677 120.623 119.914 0.053 0.000 3.141 418 V HA 0.895 5.013 4.120 -0.002 0.000 0.312 418 V C -0.321 175.770 176.094 -0.005 0.000 1.157 418 V CA -0.412 61.897 62.300 0.014 0.000 1.041 418 V CB 1.813 33.611 31.823 -0.040 0.000 1.071 418 V HN 0.868 nan 8.190 nan 0.000 0.441 419 S N 0.425 116.142 115.700 0.028 0.000 2.654 419 S HA 0.392 4.861 4.470 -0.002 0.000 0.283 419 S C 1.305 175.935 174.600 0.049 0.000 1.180 419 S CA 0.111 58.364 58.200 0.088 0.000 1.021 419 S CB 1.214 64.540 63.200 0.210 0.000 1.018 419 S HN 1.924 nan 8.310 nan 0.000 0.532 420 S N 1.721 117.478 115.700 0.094 0.000 2.392 420 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 420 S C 1.708 176.323 174.600 0.025 0.000 1.041 420 S CA 1.948 60.163 58.200 0.026 0.000 1.026 420 S CB -1.859 61.377 63.200 0.061 0.000 0.845 420 S HN 0.838 nan 8.310 nan 0.000 0.465 421 T N 2.280 116.927 114.554 0.155 0.000 2.720 421 T HA -0.069 4.280 4.350 -0.002 0.000 0.268 421 T C 1.903 176.598 174.700 -0.008 0.000 1.037 421 T CA 1.515 63.682 62.100 0.112 0.000 1.144 421 T CB -0.723 68.277 68.868 0.220 0.000 0.864 421 T HN 0.327 nan 8.240 nan 0.000 0.444 422 V N 1.469 121.356 119.914 -0.045 0.000 2.358 422 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 422 V C 2.673 178.620 176.094 -0.245 0.000 1.047 422 V CA 1.614 63.839 62.300 -0.125 0.000 1.035 422 V CB -0.643 31.103 31.823 -0.128 0.000 0.658 422 V HN 0.385 nan 8.190 nan 0.000 0.452 423 R N 0.312 120.566 120.500 -0.410 0.000 2.073 423 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 423 R C 1.981 178.172 176.300 -0.181 0.000 1.134 423 R CA 2.160 57.917 56.100 -0.571 0.000 0.952 423 R CB -0.424 29.505 30.300 -0.619 0.000 0.850 423 R HN 0.527 nan 8.270 nan 0.000 0.433 424 D N 0.562 120.902 120.400 -0.100 0.000 2.144 424 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 424 D C 1.972 178.267 176.300 -0.008 0.000 0.984 424 D CA 1.037 55.019 54.000 -0.029 0.000 0.834 424 D CB -0.171 40.621 40.800 -0.013 0.000 0.955 424 D HN 0.360 nan 8.370 nan 0.000 0.465 425 I N 0.918 121.478 120.570 -0.018 0.000 2.493 425 I HA -0.168 4.000 4.170 -0.002 0.000 0.254 425 I C 1.825 177.959 176.117 0.028 0.000 1.160 425 I CA 0.777 62.078 61.300 0.002 0.000 1.445 425 I CB 0.197 38.190 38.000 -0.011 0.000 1.086 425 I HN -0.062 nan 8.210 nan 0.000 0.433 426 V N -1.554 118.388 119.914 0.047 0.000 3.342 426 V HA 0.466 4.584 4.120 -0.002 0.000 0.322 426 V C 0.971 177.138 176.094 0.121 0.000 1.370 426 V CA -0.619 61.745 62.300 0.107 0.000 1.170 426 V CB -0.951 30.986 31.823 0.191 0.000 1.101 426 V HN 0.161 nan 8.190 nan 0.000 0.442 427 A N 1.121 123.989 122.820 0.081 0.000 2.580 427 A HA 0.411 4.730 4.320 -0.002 0.000 0.244 427 A C 1.723 179.348 177.584 0.068 0.000 1.045 427 A CA 1.121 53.203 52.037 0.075 0.000 0.761 427 A CB -0.991 18.037 19.000 0.046 0.000 0.962 427 A HN 2.160 nan 8.150 nan 0.000 0.512 428 G N 1.544 110.386 108.800 0.070 0.000 2.176 428 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.253 428 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.253 428 G C 0.606 175.527 174.900 0.035 0.000 0.979 428 G CA 0.966 46.093 45.100 0.045 0.000 0.641 428 G HN 2.220 nan 8.290 nan 0.000 0.530 429 S N -0.512 115.221 115.700 0.056 0.000 2.686 429 S HA 0.588 5.057 4.470 -0.002 0.000 0.270 429 S C 1.552 176.119 174.600 -0.056 0.000 1.194 429 S CA 0.398 58.606 58.200 0.014 0.000 0.990 429 S CB 1.398 64.648 63.200 0.082 0.000 1.029 429 S HN 0.854 nan 8.310 nan 0.000 0.560 430 R N 0.219 120.604 120.500 -0.192 0.000 2.235 430 R HA -0.038 4.301 4.340 -0.002 0.000 0.213 430 R C -0.132 175.990 176.300 -0.297 0.000 1.059 430 R CA 0.543 56.494 56.100 -0.248 0.000 0.997 430 R CB -0.598 29.522 30.300 -0.300 0.000 0.884 430 R HN 0.712 nan 8.270 nan 0.000 0.462 431 H N 2.060 121.081 119.070 -0.082 0.000 2.803 431 H HA 0.206 4.761 4.556 -0.002 0.000 0.330 431 H C -0.092 175.022 175.328 -0.358 0.000 1.057 431 H CA 0.114 56.018 56.048 -0.240 0.000 1.458 431 H CB 0.646 30.284 29.762 -0.207 0.000 1.470 431 H HN 0.175 nan 8.280 nan 0.000 0.560 432 R N 2.884 123.128 120.500 -0.426 0.000 2.711 432 R HA 0.523 4.862 4.340 -0.002 0.000 0.284 432 R C -0.931 174.953 176.300 -0.694 0.000 0.968 432 R CA -0.714 55.165 56.100 -0.368 0.000 0.924 432 R CB 1.525 31.732 30.300 -0.155 0.000 1.162 432 R HN 0.278 nan 8.270 nan 0.000 0.465 433 F N 0.046 120.017 119.950 0.035 0.000 2.588 433 F HA 0.637 5.163 4.527 -0.002 0.000 0.314 433 F C -0.078 175.735 175.800 0.022 0.000 1.069 433 F CA -1.092 56.924 58.000 0.026 0.000 0.931 433 F CB 2.117 41.133 39.000 0.027 0.000 1.260 433 F HN 0.563 nan 8.300 nan 0.000 0.465 434 A N 1.136 124.074 122.820 0.197 0.000 2.318 434 A HA 0.617 4.936 4.320 -0.002 0.000 0.324 434 A C -0.576 177.079 177.584 0.118 0.000 1.170 434 A CA -0.782 51.327 52.037 0.119 0.000 0.810 434 A CB 0.575 19.617 19.000 0.070 0.000 1.198 434 A HN 0.626 nan 8.150 nan 0.000 0.484 435 E N 1.075 121.327 120.200 0.087 0.000 2.366 435 E HA 0.043 4.392 4.350 -0.002 0.000 0.266 435 E C 0.293 176.926 176.600 0.055 0.000 1.015 435 E CA 0.078 56.517 56.400 0.066 0.000 0.906 435 E CB 0.981 30.710 29.700 0.048 0.000 0.979 435 E HN 0.608 nan 8.360 nan 0.000 0.443 436 R N 1.844 122.376 120.500 0.053 0.000 2.468 436 R HA 0.189 4.528 4.340 -0.002 0.000 0.280 436 R C 0.344 176.665 176.300 0.035 0.000 0.963 436 R CA 0.518 56.644 56.100 0.044 0.000 1.083 436 R CB -0.031 30.297 30.300 0.047 0.000 1.200 436 R HN 0.748 nan 8.270 nan 0.000 0.541 437 G N 0.332 109.153 108.800 0.034 0.000 2.549 437 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.404 437 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.404 437 G C -1.417 173.504 174.900 0.035 0.000 1.292 437 G CA -0.278 44.840 45.100 0.029 0.000 0.935 437 G HN 0.233 nan 8.290 nan 0.000 0.512 438 E N 0.136 120.355 120.200 0.032 0.000 2.331 438 E HA 0.405 4.754 4.350 -0.002 0.000 0.243 438 E C 0.399 177.027 176.600 0.047 0.000 0.925 438 E CA -0.650 55.775 56.400 0.041 0.000 0.760 438 E CB 0.400 30.113 29.700 0.022 0.000 1.254 438 E HN 0.462 nan 8.360 nan 0.000 0.419 439 Q N 1.524 121.362 119.800 0.063 0.000 2.526 439 Q HA 0.030 4.369 4.340 -0.002 0.000 0.207 439 Q C 0.794 176.846 176.000 0.088 0.000 1.078 439 Q CA 0.468 56.305 55.803 0.058 0.000 1.041 439 Q CB 1.003 29.767 28.738 0.043 0.000 1.228 439 Q HN 0.794 nan 8.270 nan 0.000 0.603 440 E N -0.659 119.587 120.200 0.075 0.000 2.465 440 E HA 0.090 4.439 4.350 -0.002 0.000 0.209 440 E C -0.331 176.347 176.600 0.129 0.000 0.951 440 E CA -0.189 56.270 56.400 0.099 0.000 0.997 440 E CB 0.259 29.992 29.700 0.056 0.000 1.025 440 E HN 0.259 nan 8.360 nan 0.000 0.500 441 L N 2.051 123.313 121.223 0.065 0.000 3.709 441 L HA -0.212 4.127 4.340 -0.002 0.000 0.626 441 L C -0.070 176.817 176.870 0.027 0.000 1.119 441 L CA 1.007 55.850 54.840 0.005 0.000 0.996 441 L CB -1.706 40.304 42.059 -0.082 0.000 1.327 441 L HN 0.279 nan 8.230 nan 0.000 0.808 442 K N 0.898 121.308 120.400 0.016 0.000 2.180 442 K HA 0.465 4.784 4.320 -0.002 0.000 0.251 442 K C 1.384 177.987 176.600 0.005 0.000 1.014 442 K CA 0.620 56.917 56.287 0.017 0.000 0.913 442 K CB 0.394 32.901 32.500 0.012 0.000 1.008 442 K HN 0.707 nan 8.250 nan 0.000 0.490 443 G N -0.142 108.660 108.800 0.004 0.000 2.179 443 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.260 443 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.260 443 G C -0.487 174.396 174.900 -0.028 0.000 0.977 443 G CA 0.246 45.340 45.100 -0.010 0.000 0.641 443 G HN 0.641 nan 8.290 nan 0.000 0.533 444 V N 0.022 119.933 119.914 -0.005 0.000 2.969 444 V HA 0.728 4.847 4.120 -0.002 0.000 0.304 444 V C -2.224 173.918 176.094 0.080 0.000 1.192 444 V CA -1.569 60.733 62.300 0.002 0.000 0.962 444 V CB 2.125 33.925 31.823 -0.039 0.000 1.045 444 V HN 0.038 nan 8.190 nan 0.000 0.428 445 P HA 0.501 nan 4.420 nan 0.000 0.270 445 P C 0.058 177.507 177.300 0.247 0.000 1.221 445 P CA 1.929 65.105 63.100 0.126 0.000 0.788 445 P CB 0.320 32.077 31.700 0.096 0.000 0.904 446 G N 0.292 109.156 108.800 0.106 0.000 2.629 446 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.686 446 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.686 446 G C 0.397 175.234 174.900 -0.105 0.000 1.232 446 G CA -0.485 44.577 45.100 -0.064 0.000 0.803 446 G HN 0.476 nan 8.290 nan 0.000 0.638 447 R N -0.526 119.742 120.500 -0.386 0.000 2.040 447 R HA 0.353 4.692 4.340 -0.002 0.000 0.219 447 R C 0.204 176.382 176.300 -0.202 0.000 1.216 447 R CA 1.204 57.149 56.100 -0.259 0.000 0.952 447 R CB -0.069 30.077 30.300 -0.257 0.000 0.833 447 R HN 0.973 nan 8.270 nan 0.000 0.456 448 W N 0.985 122.267 121.300 -0.030 0.000 3.080 448 W HA -0.170 4.490 4.660 0.000 0.000 0.459 448 W C -0.821 175.677 176.519 -0.036 0.000 1.850 448 W CA -0.426 56.894 57.345 -0.042 0.000 0.460 448 W CB -0.490 28.928 29.460 -0.069 0.000 2.859 448 W HN 0.269 nan 8.180 nan 0.000 0.417 449 R N 3.579 124.192 120.500 0.189 0.000 2.393 449 R HA 0.738 5.077 4.340 -0.002 0.000 0.310 449 R C -0.090 176.281 176.300 0.118 0.000 0.968 449 R CA -1.105 55.059 56.100 0.106 0.000 0.867 449 R CB 1.347 31.673 30.300 0.043 0.000 1.124 449 R HN 0.222 nan 8.270 nan 0.000 0.450 450 L N 2.325 123.595 121.223 0.078 0.000 2.344 450 L HA 0.596 4.935 4.340 -0.002 0.000 0.272 450 L C -0.413 176.485 176.870 0.046 0.000 1.035 450 L CA -0.948 53.925 54.840 0.054 0.000 0.807 450 L CB 1.752 43.834 42.059 0.039 0.000 1.237 450 L HN 0.690 nan 8.230 nan 0.000 0.442 451 C N 1.523 120.849 119.300 0.042 0.000 2.698 451 C HA 0.608 5.067 4.460 -0.002 0.000 0.309 451 C C 0.117 175.196 174.990 0.149 0.000 1.186 451 C CA -0.800 58.268 59.018 0.085 0.000 1.474 451 C CB 1.750 29.508 27.740 0.030 0.000 2.020 451 C HN 0.460 nan 8.230 nan 0.000 0.474 452 V N 3.810 123.830 119.914 0.177 0.000 2.617 452 V HA 0.402 4.521 4.120 -0.002 0.000 0.298 452 V C 0.346 176.571 176.094 0.218 0.000 1.048 452 V CA -0.446 61.948 62.300 0.157 0.000 0.964 452 V CB 1.483 33.358 31.823 0.086 0.000 1.004 452 V HN 0.767 nan 8.190 nan 0.000 0.466 456 D N 1.344 121.729 120.400 -0.025 0.000 2.713 456 D HA 0.201 4.840 4.640 -0.002 0.000 0.229 456 D C -1.091 175.203 176.300 -0.011 0.000 1.136 456 D CA 0.880 54.869 54.000 -0.017 0.000 1.010 456 D CB -0.168 40.625 40.800 -0.012 0.000 1.084 456 D HN 0.444 nan 8.370 nan 0.000 0.495 457 D N -0.616 119.777 120.400 -0.011 0.000 2.926 457 D HA 0.286 4.925 4.640 -0.002 0.000 0.282 457 D C -1.357 174.940 176.300 -0.005 0.000 1.201 457 D CA -0.617 53.380 54.000 -0.006 0.000 0.735 457 D CB 0.614 41.411 40.800 -0.004 0.000 1.257 457 D HN 0.088 nan 8.370 nan 0.000 0.428 458 A N 0.862 123.682 122.820 -0.001 0.000 2.520 458 A HA 0.510 4.829 4.320 -0.002 0.000 0.245 458 A C -0.044 177.540 177.584 0.001 0.000 1.072 458 A CA 0.580 52.617 52.037 0.001 0.000 0.761 458 A CB -0.016 18.986 19.000 0.004 0.000 1.004 458 A HN 0.358 nan 8.150 nan 0.000 0.499 459 T N 2.928 117.483 114.554 0.001 0.000 2.824 459 T HA 0.472 4.820 4.350 -0.002 0.000 0.282 459 T C 0.550 175.257 174.700 0.010 0.000 0.993 459 T CA -0.485 61.617 62.100 0.004 0.000 0.967 459 T CB 1.201 70.068 68.868 -0.003 0.000 0.960 459 T HN 0.761 nan 8.240 nan 0.000 0.441 460 R N 1.326 121.836 120.500 0.015 0.000 2.954 460 R HA 0.340 4.679 4.340 -0.002 0.000 0.276 460 R C 0.227 176.540 176.300 0.022 0.000 1.218 460 R CA 0.623 56.734 56.100 0.018 0.000 1.149 460 R CB -0.395 29.917 30.300 0.019 0.000 1.112 460 R HN 0.792 nan 8.270 nan 0.000 0.577 461 T N 1.849 116.417 114.554 0.023 0.000 3.574 461 T HA -0.144 4.205 4.350 -0.002 0.000 0.406 461 T C -1.026 173.687 174.700 0.022 0.000 0.765 461 T CA 1.048 63.163 62.100 0.026 0.000 2.116 461 T CB -0.931 67.958 68.868 0.036 0.000 1.724 461 T HN 0.645 nan 8.240 nan 0.000 0.738 462 R N 0.000 120.510 120.500 0.017 0.000 2.786 462 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 462 R CA 0.000 56.108 56.100 0.014 0.000 0.921 462 R CB 0.000 30.309 30.300 0.014 0.000 0.687 462 R HN 0.000 nan 8.270 nan 0.000 0.535