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 1qsc_1_C DATA FIRST_RESID 323 DATA SEQUENCE QLERSIGLKD LAXADLEQKV LEXEASTYDG VFIWKISDFA RKRQEAVAGR DATA SEQUENCE IPAIFSPAFY TSRYGYKXCL RIYLNGDGTG RGTHLSLFFV VXKGPNDALL DATA SEQUENCE RWPFNQKVTL XLLDQNNREH VIDAFRPDVT SSSFQRPVND XNIASGCPLF DATA SEQUENCE CPVSKXEAKN SYVRDDAIFI KAIVDLTGL 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 323 Q HA 0.000 nan 4.340 nan 0.000 0.214 323 Q C 0.000 176.000 176.000 0.000 0.000 1.003 323 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 323 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 324 L N 1.174 122.398 121.223 0.001 0.000 2.275 324 L HA 0.429 4.770 4.340 0.000 0.000 0.215 324 L C 2.491 179.362 176.870 0.001 0.000 1.119 324 L CA 3.379 58.220 54.840 0.001 0.000 0.790 324 L CB -2.050 40.010 42.059 0.001 0.000 0.919 324 L HN 1.080 nan 8.230 nan 0.000 0.443 325 E N 0.054 120.254 120.200 0.001 0.000 2.150 325 E HA -0.216 4.135 4.350 0.000 0.000 0.193 325 E C 2.346 178.946 176.600 0.001 0.000 0.985 325 E CA 1.099 57.500 56.400 0.001 0.000 0.814 325 E CB -0.561 29.140 29.700 0.001 0.000 0.752 325 E HN 0.848 nan 8.360 nan 0.000 0.466 326 R N 0.600 121.100 120.500 0.001 0.000 2.062 326 R HA -0.067 4.273 4.340 0.000 0.000 0.229 326 R C 2.998 179.298 176.300 0.001 0.000 1.128 326 R CA 1.695 57.796 56.100 0.001 0.000 0.960 326 R CB -0.295 30.005 30.300 0.000 0.000 0.855 326 R HN 0.525 nan 8.270 nan 0.000 0.432 327 S N 1.134 116.835 115.700 0.001 0.000 2.400 327 S HA -0.115 4.355 4.470 0.000 0.000 0.232 327 S C 2.036 176.637 174.600 0.002 0.000 1.025 327 S CA 0.989 59.190 58.200 0.001 0.000 0.993 327 S CB -0.300 62.901 63.200 0.001 0.000 0.808 327 S HN 0.103 nan 8.310 nan 0.000 0.478 328 I N 2.737 123.308 120.570 0.002 0.000 2.252 328 I HA -0.034 4.136 4.170 0.000 0.000 0.245 328 I C 2.830 178.948 176.117 0.003 0.000 1.102 328 I CA 1.384 62.685 61.300 0.003 0.000 1.385 328 I CB -2.173 35.829 38.000 0.003 0.000 1.064 328 I HN 0.486 nan 8.210 nan 0.000 0.414 329 G N 0.988 109.789 108.800 0.002 0.000 2.422 329 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 329 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 329 G C 1.749 176.650 174.900 0.002 0.000 1.140 329 G CA 0.478 45.579 45.100 0.002 0.000 0.775 329 G HN 0.306 nan 8.290 nan 0.000 0.545 330 L N 0.857 122.081 121.223 0.002 0.000 1.990 330 L HA -0.069 4.271 4.340 0.000 0.000 0.213 330 L C 2.621 179.492 176.870 0.002 0.000 1.072 330 L CA 2.696 57.536 54.840 0.001 0.000 0.755 330 L CB -0.566 41.494 42.059 0.001 0.000 0.889 330 L HN 0.230 nan 8.230 nan 0.000 0.432 331 K N -0.831 119.571 120.400 0.003 0.000 2.002 331 K HA -0.207 4.113 4.320 0.000 0.000 0.209 331 K C 1.789 178.392 176.600 0.005 0.000 1.048 331 K CA 1.901 58.191 56.287 0.004 0.000 0.930 331 K CB -0.267 32.236 32.500 0.004 0.000 0.714 331 K HN 0.370 nan 8.250 nan 0.000 0.438 332 D N 0.858 121.261 120.400 0.005 0.000 2.190 332 D HA -0.172 4.468 4.640 0.000 0.000 0.200 332 D C 1.816 178.119 176.300 0.006 0.000 0.992 332 D CA 0.964 54.968 54.000 0.006 0.000 0.854 332 D CB 0.009 40.812 40.800 0.005 0.000 0.936 332 D HN 0.225 nan 8.370 nan 0.000 0.462 333 L N 0.041 121.267 121.223 0.005 0.000 2.068 333 L HA 0.082 4.422 4.340 0.000 0.000 0.204 333 L C 1.513 178.386 176.870 0.004 0.000 1.076 333 L CA 0.270 55.112 54.840 0.004 0.000 0.753 333 L CB -0.476 41.584 42.059 0.002 0.000 0.910 333 L HN -0.030 nan 8.230 nan 0.000 0.439 337 D N 0.725 121.130 120.400 0.009 0.000 2.117 337 D HA -0.092 4.548 4.640 0.000 0.000 0.197 337 D C 1.862 178.169 176.300 0.011 0.000 0.987 337 D CA 1.443 55.448 54.000 0.008 0.000 0.829 337 D CB -0.174 40.628 40.800 0.003 0.000 0.961 337 D HN 0.452 nan 8.370 nan 0.000 0.460 338 L N 0.811 122.042 121.223 0.013 0.000 2.046 338 L HA -0.163 4.177 4.340 0.000 0.000 0.208 338 L C 2.021 178.903 176.870 0.021 0.000 1.077 338 L CA 1.398 56.248 54.840 0.016 0.000 0.747 338 L CB -0.066 42.001 42.059 0.015 0.000 0.896 338 L HN -0.004 nan 8.230 nan 0.000 0.432 339 E N -0.747 119.465 120.200 0.021 0.000 2.153 339 E HA -0.309 4.041 4.350 0.000 0.000 0.194 339 E C 2.013 178.631 176.600 0.030 0.000 0.988 339 E CA 1.213 57.628 56.400 0.025 0.000 0.811 339 E CB 0.029 29.743 29.700 0.024 0.000 0.746 339 E HN 0.456 nan 8.360 nan 0.000 0.466 340 Q N 1.597 121.413 119.800 0.026 0.000 2.049 340 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 340 Q C 1.916 177.934 176.000 0.030 0.000 0.971 340 Q CA 1.646 57.466 55.803 0.027 0.000 0.833 340 Q CB -0.014 28.735 28.738 0.018 0.000 0.896 340 Q HN 0.047 nan 8.270 nan 0.000 0.434 341 K N -0.830 119.586 120.400 0.026 0.000 2.032 341 K HA -0.119 4.201 4.320 0.000 0.000 0.209 341 K C 1.870 178.495 176.600 0.043 0.000 1.048 341 K CA 1.598 57.903 56.287 0.030 0.000 0.927 341 K CB -0.173 32.342 32.500 0.025 0.000 0.712 341 K HN 0.156 nan 8.250 nan 0.000 0.441 342 V N 1.484 121.422 119.914 0.041 0.000 2.392 342 V HA -0.245 3.875 4.120 0.000 0.000 0.249 342 V C 2.265 178.394 176.094 0.058 0.000 1.059 342 V CA 1.462 63.790 62.300 0.048 0.000 1.051 342 V CB -0.429 31.419 31.823 0.041 0.000 0.658 342 V HN 0.343 nan 8.190 nan 0.000 0.455 343 L N -0.231 121.025 121.223 0.056 0.000 2.046 343 L HA -0.053 4.287 4.340 0.000 0.000 0.208 343 L C 1.645 178.562 176.870 0.079 0.000 1.077 343 L CA 1.621 56.501 54.840 0.066 0.000 0.747 343 L CB -0.555 41.541 42.059 0.062 0.000 0.896 343 L HN 0.309 nan 8.230 nan 0.000 0.432 347 A N 1.042 123.959 122.820 0.163 0.000 2.140 347 A HA 0.189 4.509 4.320 0.000 0.000 0.209 347 A C 1.068 178.829 177.584 0.295 0.000 1.181 347 A CA 0.530 52.699 52.037 0.220 0.000 0.824 347 A CB 0.186 19.334 19.000 0.246 0.000 0.879 347 A HN 0.176 nan 8.150 nan 0.000 0.480 348 S N 1.058 116.895 115.700 0.229 0.000 2.560 348 S HA 0.398 4.868 4.470 0.000 0.000 0.284 348 S C 0.282 174.974 174.600 0.153 0.000 1.327 348 S CA 0.415 58.725 58.200 0.182 0.000 1.055 348 S CB 0.273 63.566 63.200 0.155 0.000 0.868 348 S HN 0.810 nan 8.310 nan 0.000 0.506 349 T N -0.456 114.156 114.554 0.097 0.000 2.916 349 T HA 0.616 4.966 4.350 0.000 0.000 0.292 349 T C -0.802 173.839 174.700 -0.098 0.000 1.064 349 T CA -0.764 61.419 62.100 0.137 0.000 1.011 349 T CB 0.945 69.957 68.868 0.240 0.000 1.152 349 T HN 0.618 nan 8.240 nan 0.000 0.510 350 Y N -0.130 120.307 120.300 0.228 0.000 2.719 350 Y HA 0.263 4.814 4.550 0.000 0.000 0.251 350 Y C 0.607 176.612 175.900 0.176 0.000 1.159 350 Y CA -0.931 57.288 58.100 0.198 0.000 1.166 350 Y CB 0.358 38.845 38.460 0.044 0.000 1.219 350 Y HN 0.780 nan 8.280 nan 0.000 0.551 351 D N -2.319 118.249 120.400 0.279 0.000 2.479 351 D HA 0.288 4.929 4.640 0.000 0.000 0.218 351 D C 1.776 178.206 176.300 0.216 0.000 1.177 351 D CA 0.392 54.520 54.000 0.214 0.000 0.830 351 D CB 0.358 41.255 40.800 0.161 0.000 1.014 351 D HN 0.202 nan 8.370 nan 0.000 0.503 352 G N -0.365 108.610 108.800 0.291 0.000 2.179 352 G HA2 -0.250 3.711 3.960 0.000 0.000 0.260 352 G HA3 -0.250 3.711 3.960 0.000 0.000 0.260 352 G C 0.024 175.086 174.900 0.270 0.000 0.977 352 G CA 0.330 45.632 45.100 0.336 0.000 0.641 352 G HN 0.404 nan 8.290 nan 0.000 0.533 353 V N 0.842 120.863 119.914 0.178 0.000 2.398 353 V HA 0.755 4.875 4.120 0.000 0.000 0.286 353 V C -0.435 175.677 176.094 0.031 0.000 1.026 353 V CA -0.664 61.685 62.300 0.081 0.000 0.868 353 V CB 1.512 33.374 31.823 0.065 0.000 0.982 353 V HN 0.402 nan 8.190 nan 0.000 0.443 354 F N 6.047 125.797 119.950 -0.334 0.000 2.556 354 F HA 0.716 5.243 4.527 0.000 0.000 0.314 354 F C -0.770 174.898 175.800 -0.221 0.000 1.106 354 F CA -0.931 56.785 58.000 -0.474 0.000 0.911 354 F CB 1.531 39.696 39.000 -1.392 0.000 1.190 354 F HN 0.325 nan 8.300 nan 0.000 0.448 355 I N 5.347 125.435 120.570 -0.803 0.000 2.410 355 I HA 0.173 4.343 4.170 0.000 0.000 0.286 355 I C -1.642 174.079 176.117 -0.660 0.000 1.009 355 I CA -0.662 60.348 61.300 -0.483 0.000 1.111 355 I CB 1.400 39.288 38.000 -0.188 0.000 1.262 355 I HN 0.595 nan 8.210 nan 0.000 0.443 356 W N 8.419 129.360 121.300 -0.597 0.000 2.376 356 W HA 0.411 5.072 4.660 0.000 0.000 0.312 356 W C -0.612 175.802 176.519 -0.175 0.000 1.060 356 W CA -1.489 55.629 57.345 -0.378 0.000 1.221 356 W CB 1.073 30.483 29.460 -0.084 0.000 1.281 356 W HN 0.337 nan 8.180 nan 0.000 0.456 357 K N 7.269 127.672 120.400 0.006 0.000 2.240 357 K HA 0.466 4.786 4.320 0.000 0.000 0.271 357 K C -0.955 175.395 176.600 -0.417 0.000 1.018 357 K CA -0.443 55.599 56.287 -0.409 0.000 0.874 357 K CB 0.522 32.822 32.500 -0.334 0.000 1.098 357 K HN 0.553 nan 8.250 nan 0.000 0.458 358 I N 3.782 123.992 120.570 -0.599 0.000 2.330 358 I HA 0.145 4.316 4.170 0.000 0.000 0.286 358 I C -0.244 175.724 176.117 -0.248 0.000 1.025 358 I CA -0.435 60.611 61.300 -0.423 0.000 1.197 358 I CB 1.695 39.380 38.000 -0.524 0.000 1.358 358 I HN 0.564 nan 8.210 nan 0.000 0.467 359 S N 3.180 118.796 115.700 -0.138 0.000 2.730 359 S HA 0.205 4.675 4.470 0.000 0.000 0.284 359 S C 0.339 174.939 174.600 -0.001 0.000 1.153 359 S CA -0.392 57.764 58.200 -0.074 0.000 0.995 359 S CB 0.930 64.098 63.200 -0.054 0.000 1.058 359 S HN 0.823 nan 8.310 nan 0.000 0.552 360 D N -0.595 119.818 120.400 0.022 0.000 2.723 360 D HA -0.207 4.434 4.640 0.000 0.000 0.236 360 D C 0.167 176.492 176.300 0.043 0.000 1.138 360 D CA 0.385 54.402 54.000 0.028 0.000 0.676 360 D CB -1.288 39.516 40.800 0.007 0.000 1.069 360 D HN 0.445 nan 8.370 nan 0.000 0.430 361 F N 0.664 120.568 119.950 -0.077 0.000 2.043 361 F HA -0.167 4.360 4.527 0.000 0.000 0.297 361 F C 2.345 178.115 175.800 -0.049 0.000 1.121 361 F CA 2.535 60.487 58.000 -0.080 0.000 1.199 361 F CB -0.867 38.080 39.000 -0.088 0.000 0.968 361 F HN 0.190 nan 8.300 nan 0.000 0.478 362 A N 0.627 123.442 122.820 -0.008 0.000 1.903 362 A HA -0.309 4.011 4.320 0.000 0.000 0.219 362 A C 2.450 179.931 177.584 -0.172 0.000 1.191 362 A CA 2.220 54.195 52.037 -0.103 0.000 0.638 362 A CB -1.056 17.957 19.000 0.022 0.000 0.823 362 A HN 0.534 nan 8.150 nan 0.000 0.451 363 R N -0.239 120.194 120.500 -0.112 0.000 2.066 363 R HA -0.135 4.205 4.340 0.000 0.000 0.232 363 R C 2.141 178.356 176.300 -0.142 0.000 1.131 363 R CA 1.833 57.874 56.100 -0.098 0.000 0.955 363 R CB -0.286 29.982 30.300 -0.054 0.000 0.851 363 R HN 0.546 nan 8.270 nan 0.000 0.432 364 K N -0.096 120.196 120.400 -0.182 0.000 2.097 364 K HA -0.191 4.130 4.320 0.000 0.000 0.206 364 K C 2.220 178.655 176.600 -0.276 0.000 1.049 364 K CA 1.558 57.728 56.287 -0.195 0.000 0.933 364 K CB -0.170 32.224 32.500 -0.177 0.000 0.717 364 K HN 0.019 nan 8.250 nan 0.000 0.442 365 R N 1.544 121.759 120.500 -0.476 0.000 2.081 365 R HA -0.191 4.150 4.340 0.000 0.000 0.235 365 R C 2.263 178.422 176.300 -0.236 0.000 1.131 365 R CA 1.729 57.540 56.100 -0.482 0.000 0.960 365 R CB -0.417 29.442 30.300 -0.736 0.000 0.856 365 R HN 0.077 nan 8.270 nan 0.000 0.436 366 Q N 0.653 120.340 119.800 -0.189 0.000 2.050 366 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 366 Q C 1.607 177.559 176.000 -0.081 0.000 0.980 366 Q CA 2.018 57.757 55.803 -0.107 0.000 0.840 366 Q CB -0.243 28.445 28.738 -0.083 0.000 0.898 366 Q HN 0.361 nan 8.270 nan 0.000 0.424 367 E N -0.076 120.072 120.200 -0.086 0.000 2.209 367 E HA -0.153 4.198 4.350 0.000 0.000 0.196 367 E C 1.649 178.217 176.600 -0.052 0.000 0.993 367 E CA 1.149 57.513 56.400 -0.061 0.000 0.819 367 E CB -0.321 29.344 29.700 -0.060 0.000 0.745 367 E HN 0.497 nan 8.360 nan 0.000 0.477 368 A N 0.520 123.301 122.820 -0.066 0.000 1.878 368 A HA -0.035 4.286 4.320 0.000 0.000 0.213 368 A C 2.574 180.151 177.584 -0.012 0.000 1.192 368 A CA 0.767 52.783 52.037 -0.035 0.000 0.619 368 A CB -0.447 18.529 19.000 -0.040 0.000 0.837 368 A HN 0.119 nan 8.150 nan 0.000 0.446 369 V N 0.255 120.153 119.914 -0.027 0.000 2.287 369 V HA -0.258 3.862 4.120 0.000 0.000 0.248 369 V C 2.978 179.067 176.094 -0.007 0.000 1.053 369 V CA 1.970 64.264 62.300 -0.012 0.000 1.027 369 V CB -1.143 30.666 31.823 -0.022 0.000 0.646 369 V HN 0.577 nan 8.190 nan 0.000 0.447 370 A N -0.658 122.152 122.820 -0.017 0.000 2.172 370 A HA 0.200 4.520 4.320 0.000 0.000 0.216 370 A C 2.130 179.710 177.584 -0.006 0.000 1.154 370 A CA 1.410 53.440 52.037 -0.012 0.000 0.701 370 A CB -0.770 18.219 19.000 -0.018 0.000 0.789 370 A HN 1.321 nan 8.150 nan 0.000 0.465 371 G N -1.143 107.655 108.800 -0.003 0.000 2.159 371 G HA2 -0.327 3.634 3.960 0.000 0.000 0.256 371 G HA3 -0.327 3.634 3.960 0.000 0.000 0.256 371 G C 1.025 175.924 174.900 -0.002 0.000 0.977 371 G CA 0.710 45.813 45.100 0.005 0.000 0.652 371 G HN 0.598 nan 8.290 nan 0.000 0.531 372 R N -0.438 120.055 120.500 -0.010 0.000 2.119 372 R HA 0.295 4.636 4.340 0.000 0.000 0.222 372 R C 0.947 177.236 176.300 -0.018 0.000 1.088 372 R CA 1.175 57.267 56.100 -0.013 0.000 0.984 372 R CB 0.263 30.554 30.300 -0.015 0.000 0.884 372 R HN 0.495 nan 8.270 nan 0.000 0.447 373 I N 1.094 121.648 120.570 -0.027 0.000 2.641 373 I HA 0.182 4.352 4.170 0.000 0.000 0.275 373 I C -2.161 173.921 176.117 -0.057 0.000 1.129 373 I CA -1.808 59.466 61.300 -0.042 0.000 1.094 373 I CB 2.284 40.259 38.000 -0.043 0.000 1.232 373 I HN -0.212 nan 8.210 nan 0.000 0.503 374 P HA -0.058 nan 4.420 nan 0.000 0.217 374 P C 0.373 177.556 177.300 -0.195 0.000 1.150 374 P CA 0.908 63.990 63.100 -0.029 0.000 0.832 374 P CB 0.435 32.163 31.700 0.048 0.000 0.787 375 A N -1.280 121.316 122.820 -0.373 0.000 2.527 375 A HA 0.743 5.063 4.320 0.000 0.000 0.293 375 A C -1.163 176.200 177.584 -0.369 0.000 1.117 375 A CA -0.640 51.021 52.037 -0.627 0.000 0.723 375 A CB 1.104 19.337 19.000 -1.277 0.000 1.313 375 A HN -0.100 nan 8.150 nan 0.000 0.411 376 I N 0.128 120.526 120.570 -0.286 0.000 2.582 376 I HA 0.424 4.594 4.170 0.000 0.000 0.292 376 I C -1.347 174.757 176.117 -0.022 0.000 1.066 376 I CA -0.230 61.047 61.300 -0.039 0.000 1.053 376 I CB 2.113 40.224 38.000 0.185 0.000 1.241 376 I HN 0.591 nan 8.210 nan 0.000 0.421 377 F N 2.857 122.844 119.950 0.061 0.000 2.399 377 F HA 0.408 4.935 4.527 0.000 0.000 0.334 377 F C 0.981 176.611 175.800 -0.284 0.000 1.097 377 F CA -0.275 57.664 58.000 -0.101 0.000 1.076 377 F CB 1.940 40.856 39.000 -0.139 0.000 1.162 377 F HN 0.500 nan 8.300 nan 0.000 0.495 378 S N 2.640 117.980 115.700 -0.601 0.000 2.693 378 S HA 0.631 5.101 4.470 0.000 0.000 0.276 378 S C -2.760 171.546 174.600 -0.489 0.000 1.192 378 S CA -1.459 56.001 58.200 -1.234 0.000 0.994 378 S CB 1.333 63.377 63.200 -1.927 0.000 1.012 378 S HN 0.228 nan 8.310 nan 0.000 0.550 379 P HA 0.367 nan 4.420 nan 0.000 0.272 379 P C -0.795 176.320 177.300 -0.307 0.000 1.240 379 P CA -0.297 62.714 63.100 -0.149 0.000 0.791 379 P CB 0.264 31.999 31.700 0.059 0.000 0.978 380 A N 1.693 124.342 122.820 -0.284 0.000 2.332 380 A HA 0.649 4.969 4.320 0.000 0.000 0.258 380 A C -0.362 176.961 177.584 -0.436 0.000 1.087 380 A CA 0.049 51.810 52.037 -0.458 0.000 0.802 380 A CB -0.499 18.228 19.000 -0.456 0.000 1.042 380 A HN 0.566 nan 8.150 nan 0.000 0.489 381 F N -1.442 117.993 119.950 -0.859 0.000 2.685 381 F HA 0.833 5.360 4.527 0.000 0.000 0.315 381 F C -1.579 173.744 175.800 -0.796 0.000 1.126 381 F CA -1.373 56.220 58.000 -0.678 0.000 0.950 381 F CB 1.092 39.720 39.000 -0.620 0.000 1.360 381 F HN 0.469 nan 8.300 nan 0.000 0.469 382 Y N -0.797 119.404 120.300 -0.166 0.000 2.605 382 Y HA 0.465 5.015 4.550 0.000 0.000 0.343 382 Y C 1.200 177.171 175.900 0.117 0.000 1.036 382 Y CA -0.615 57.417 58.100 -0.112 0.000 1.065 382 Y CB 1.968 40.335 38.460 -0.155 0.000 1.288 382 Y HN 0.763 nan 8.280 nan 0.000 0.481 383 T N -3.073 111.681 114.554 0.334 0.000 3.043 383 T HA 0.218 4.568 4.350 0.000 0.000 0.263 383 T C 0.397 175.261 174.700 0.275 0.000 1.094 383 T CA 0.823 63.116 62.100 0.321 0.000 1.127 383 T CB -0.204 68.888 68.868 0.373 0.000 0.905 383 T HN 0.620 nan 8.240 nan 0.000 0.490 384 S N -0.932 114.942 115.700 0.289 0.000 2.636 384 S HA 0.585 5.056 4.470 0.000 0.000 0.268 384 S C 0.270 175.010 174.600 0.234 0.000 1.159 384 S CA -0.957 57.380 58.200 0.227 0.000 0.815 384 S CB 1.904 65.191 63.200 0.144 0.000 1.130 384 S HN -0.019 nan 8.310 nan 0.000 0.471 385 R N 0.073 120.591 120.500 0.030 0.000 2.117 385 R HA 0.026 4.367 4.340 0.000 0.000 0.243 385 R C 0.352 176.312 176.300 -0.568 0.000 1.143 385 R CA 2.033 57.915 56.100 -0.364 0.000 0.968 385 R CB -0.754 29.153 30.300 -0.655 0.000 0.863 385 R HN 0.777 nan 8.270 nan 0.000 0.444 386 Y N -1.441 118.878 120.300 0.031 0.000 2.713 386 Y HA 0.434 4.984 4.550 0.000 0.000 0.269 386 Y C 0.894 176.811 175.900 0.030 0.000 1.106 386 Y CA -0.346 57.763 58.100 0.015 0.000 1.174 386 Y CB 0.753 39.203 38.460 -0.016 0.000 1.186 386 Y HN 0.097 nan 8.280 nan 0.000 0.555 387 G N -0.811 108.086 108.800 0.161 0.000 2.574 387 G HA2 0.207 4.167 3.960 0.000 0.000 0.248 387 G HA3 0.207 4.167 3.960 0.000 0.000 0.248 387 G C -0.981 173.985 174.900 0.111 0.000 1.422 387 G CA -0.561 44.583 45.100 0.072 0.000 1.051 387 G HN 0.153 nan 8.290 nan 0.000 0.560 388 Y N 0.204 120.615 120.300 0.186 0.000 2.497 388 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 388 Y C 1.108 177.021 175.900 0.023 0.000 1.199 388 Y CA 0.387 58.577 58.100 0.150 0.000 1.425 388 Y CB 0.774 39.352 38.460 0.197 0.000 1.291 388 Y HN 0.333 nan 8.280 nan 0.000 0.562 392 L N 1.031 122.207 121.223 -0.079 0.000 2.319 392 L HA 0.806 5.146 4.340 0.000 0.000 0.267 392 L C -0.086 176.829 176.870 0.074 0.000 1.011 392 L CA -0.634 54.263 54.840 0.095 0.000 0.818 392 L CB 1.722 43.935 42.059 0.257 0.000 1.316 392 L HN 0.866 nan 8.230 nan 0.000 0.432 393 R N 1.590 122.213 120.500 0.206 0.000 2.538 393 R HA 0.649 4.989 4.340 0.000 0.000 0.292 393 R C -1.732 174.753 176.300 0.308 0.000 1.008 393 R CA -0.480 55.669 56.100 0.081 0.000 0.896 393 R CB 2.226 32.424 30.300 -0.169 0.000 1.187 393 R HN 0.648 nan 8.270 nan 0.000 0.440 394 I N 3.156 123.879 120.570 0.254 0.000 2.646 394 I HA 0.429 4.599 4.170 0.000 0.000 0.299 394 I C -1.535 174.639 176.117 0.094 0.000 1.036 394 I CA -1.039 60.431 61.300 0.283 0.000 1.074 394 I CB 1.753 39.891 38.000 0.230 0.000 1.258 394 I HN 0.681 nan 8.210 nan 0.000 0.430 395 Y N 6.745 127.134 120.300 0.148 0.000 2.555 395 Y HA 0.333 4.883 4.550 0.000 0.000 0.326 395 Y C 0.710 176.659 175.900 0.081 0.000 0.984 395 Y CA -0.638 57.523 58.100 0.100 0.000 1.298 395 Y CB 1.327 39.873 38.460 0.143 0.000 1.094 395 Y HN 0.449 nan 8.280 nan 0.000 0.500 396 L N 1.468 122.772 121.223 0.135 0.000 2.447 396 L HA -0.193 4.147 4.340 0.000 0.000 0.225 396 L C 1.137 178.062 176.870 0.091 0.000 1.148 396 L CA 1.385 56.275 54.840 0.083 0.000 0.808 396 L CB -0.031 41.988 42.059 -0.066 0.000 0.928 396 L HN 0.575 nan 8.230 nan 0.000 0.448 397 N N -0.066 118.709 118.700 0.124 0.000 2.365 397 N HA 0.242 4.982 4.740 0.000 0.000 0.257 397 N C 0.093 175.686 175.510 0.137 0.000 1.287 397 N CA 0.591 53.703 53.050 0.105 0.000 0.882 397 N CB 0.704 39.230 38.487 0.064 0.000 1.250 397 N HN 0.218 nan 8.380 nan 0.000 0.507 398 G N 0.801 109.712 108.800 0.185 0.000 2.787 398 G HA2 -0.133 3.827 3.960 0.000 0.000 0.685 398 G HA3 -0.133 3.827 3.960 0.000 0.000 0.685 398 G C -1.163 173.750 174.900 0.022 0.000 1.437 398 G CA -0.247 44.933 45.100 0.133 0.000 0.872 398 G HN 0.511 nan 8.290 nan 0.000 0.566 399 D N -0.474 119.851 120.400 -0.126 0.000 2.756 399 D HA 0.720 5.360 4.640 0.000 0.000 0.226 399 D C 1.065 177.276 176.300 -0.148 0.000 1.186 399 D CA 1.484 55.282 54.000 -0.338 0.000 0.845 399 D CB 1.281 41.477 40.800 -1.006 0.000 1.610 399 D HN 2.024 nan 8.370 nan 0.000 0.465 400 G N 1.767 110.488 108.800 -0.132 0.000 2.622 400 G HA2 -0.406 3.555 3.960 0.000 0.000 0.307 400 G HA3 -0.406 3.555 3.960 0.000 0.000 0.307 400 G C 1.279 176.147 174.900 -0.052 0.000 1.226 400 G CA 1.457 46.513 45.100 -0.074 0.000 0.997 400 G HN 1.186 nan 8.290 nan 0.000 0.551 401 T N -1.113 113.411 114.554 -0.050 0.000 3.025 401 T HA 0.273 4.623 4.350 0.000 0.000 0.270 401 T C 2.003 176.642 174.700 -0.102 0.000 1.126 401 T CA 1.727 63.789 62.100 -0.064 0.000 1.105 401 T CB -0.173 68.654 68.868 -0.069 0.000 0.884 401 T HN 1.780 nan 8.240 nan 0.000 0.522 402 G N 0.475 109.217 108.800 -0.096 0.000 3.192 402 G HA2 0.238 4.198 3.960 0.000 0.000 0.239 402 G HA3 0.238 4.198 3.960 0.000 0.000 0.239 402 G C 0.444 175.359 174.900 0.024 0.000 1.084 402 G CA -0.850 44.190 45.100 -0.100 0.000 0.784 402 G HN 0.503 nan 8.290 nan 0.000 0.540 403 R N 0.765 121.266 120.500 0.002 0.000 2.486 403 R HA 0.338 4.678 4.340 0.000 0.000 0.303 403 R C 1.634 177.967 176.300 0.055 0.000 0.958 403 R CA 1.407 57.521 56.100 0.023 0.000 1.077 403 R CB -0.209 30.091 30.300 0.001 0.000 0.921 403 R HN 0.420 nan 8.270 nan 0.000 0.406 404 G N 2.310 111.152 108.800 0.070 0.000 2.284 404 G HA2 -0.406 3.555 3.960 0.000 0.000 0.261 404 G HA3 -0.406 3.555 3.960 0.000 0.000 0.261 404 G C 0.798 175.749 174.900 0.085 0.000 0.997 404 G CA 1.079 46.220 45.100 0.067 0.000 0.621 404 G HN 0.794 nan 8.290 nan 0.000 0.534 405 T N -3.821 110.820 114.554 0.145 0.000 2.969 405 T HA 0.493 4.843 4.350 0.000 0.000 0.250 405 T C 0.796 175.597 174.700 0.168 0.000 1.021 405 T CA 1.194 63.403 62.100 0.181 0.000 1.003 405 T CB 0.506 69.545 68.868 0.284 0.000 1.040 405 T HN 0.552 nan 8.240 nan 0.000 0.492 406 H N -0.288 118.801 119.070 0.032 0.000 2.908 406 H HA 0.743 5.299 4.556 0.000 0.000 0.350 406 H C -1.357 174.013 175.328 0.071 0.000 1.217 406 H CA -1.300 54.772 56.048 0.040 0.000 1.168 406 H CB 1.181 30.962 29.762 0.032 0.000 1.891 406 H HN 0.143 nan 8.280 nan 0.000 0.566 407 L N 0.708 122.069 121.223 0.230 0.000 2.275 407 L HA 0.519 4.859 4.340 0.000 0.000 0.288 407 L C -0.649 176.361 176.870 0.232 0.000 1.046 407 L CA 0.128 55.096 54.840 0.214 0.000 0.805 407 L CB 0.899 43.081 42.059 0.205 0.000 1.193 407 L HN 0.497 nan 8.230 nan 0.000 0.426 408 S N 5.738 121.559 115.700 0.202 0.000 2.437 408 S HA 0.700 5.170 4.470 0.000 0.000 0.305 408 S C -0.966 173.651 174.600 0.028 0.000 1.109 408 S CA -0.441 57.798 58.200 0.065 0.000 1.099 408 S CB 1.343 64.605 63.200 0.104 0.000 1.004 408 S HN 0.572 nan 8.310 nan 0.000 0.475 409 L N 4.173 125.192 121.223 -0.341 0.000 2.385 409 L HA 0.762 5.103 4.340 0.000 0.000 0.273 409 L C -1.809 174.766 176.870 -0.490 0.000 0.990 409 L CA -0.320 54.345 54.840 -0.292 0.000 0.821 409 L CB 0.664 42.370 42.059 -0.589 0.000 1.279 409 L HN 0.559 nan 8.230 nan 0.000 0.412 410 F N 3.924 123.965 119.950 0.152 0.000 2.593 410 F HA 0.528 5.055 4.527 0.000 0.000 0.320 410 F C -0.718 175.253 175.800 0.285 0.000 1.060 410 F CA -0.604 57.516 58.000 0.200 0.000 0.940 410 F CB 1.729 40.820 39.000 0.152 0.000 1.268 410 F HN 0.352 nan 8.300 nan 0.000 0.475 411 F N 1.880 122.062 119.950 0.386 0.000 2.450 411 F HA 0.790 5.317 4.527 0.000 0.000 0.332 411 F C -1.179 174.708 175.800 0.145 0.000 1.093 411 F CA -1.020 57.157 58.000 0.295 0.000 1.003 411 F CB 1.142 40.429 39.000 0.477 0.000 1.151 411 F HN 0.137 nan 8.300 nan 0.000 0.474 412 V N 6.613 126.088 119.914 -0.733 0.000 2.531 412 V HA 0.480 4.600 4.120 0.000 0.000 0.301 412 V C -0.311 175.191 176.094 -0.987 0.000 1.034 412 V CA -0.814 61.100 62.300 -0.643 0.000 0.865 412 V CB 1.278 32.935 31.823 -0.277 0.000 0.995 412 V HN 0.736 nan 8.190 nan 0.000 0.424 416 G N 3.172 112.030 108.800 0.097 0.000 2.462 416 G HA2 0.438 4.398 3.960 0.000 0.000 0.319 416 G HA3 0.438 4.398 3.960 0.000 0.000 0.319 416 G C -2.032 172.951 174.900 0.138 0.000 1.171 416 G CA -1.567 43.622 45.100 0.149 0.000 0.920 416 G HN 0.380 nan 8.290 nan 0.000 0.499 417 P HA -0.038 nan 4.420 nan 0.000 0.219 417 P C 1.033 178.403 177.300 0.117 0.000 1.150 417 P CA 0.803 63.972 63.100 0.115 0.000 0.814 417 P CB 0.340 32.114 31.700 0.123 0.000 0.787 418 N N -0.645 118.147 118.700 0.153 0.000 2.251 418 N HA 0.009 4.750 4.740 0.000 0.000 0.217 418 N C 0.307 175.910 175.510 0.155 0.000 1.124 418 N CA 0.074 53.203 53.050 0.130 0.000 0.843 418 N CB 0.003 38.578 38.487 0.146 0.000 1.024 418 N HN 0.081 nan 8.380 nan 0.000 0.501 419 D N 1.981 122.513 120.400 0.221 0.000 2.158 419 D HA -0.140 4.500 4.640 0.000 0.000 0.197 419 D C 1.901 178.442 176.300 0.403 0.000 0.995 419 D CA 0.823 55.067 54.000 0.407 0.000 0.846 419 D CB -0.032 40.959 40.800 0.319 0.000 0.941 419 D HN 0.278 nan 8.370 nan 0.000 0.456 420 A N 0.142 123.086 122.820 0.207 0.000 2.070 420 A HA -0.094 4.226 4.320 0.000 0.000 0.220 420 A C 2.130 179.801 177.584 0.146 0.000 1.159 420 A CA 0.806 52.939 52.037 0.160 0.000 0.656 420 A CB -0.479 18.569 19.000 0.081 0.000 0.800 420 A HN 0.277 nan 8.150 nan 0.000 0.453 421 L N -0.882 120.406 121.223 0.110 0.000 2.592 421 L HA 0.249 4.589 4.340 0.000 0.000 0.227 421 L C 0.151 177.022 176.870 0.001 0.000 1.127 421 L CA -0.221 54.645 54.840 0.045 0.000 0.884 421 L CB -0.241 41.821 42.059 0.006 0.000 1.065 421 L HN 0.245 nan 8.230 nan 0.000 0.457 422 L N 0.509 121.735 121.223 0.005 0.000 2.358 422 L HA 0.424 4.764 4.340 0.000 0.000 0.268 422 L C 0.418 177.141 176.870 -0.246 0.000 1.032 422 L CA -0.830 53.861 54.840 -0.249 0.000 0.805 422 L CB 1.039 42.722 42.059 -0.627 0.000 1.253 422 L HN 0.147 nan 8.230 nan 0.000 0.452 423 R N 0.466 120.776 120.500 -0.317 0.000 2.357 423 R HA 0.404 4.744 4.340 0.000 0.000 0.296 423 R C -1.881 174.222 176.300 -0.328 0.000 1.052 423 R CA -0.415 55.587 56.100 -0.163 0.000 0.988 423 R CB 0.559 30.820 30.300 -0.065 0.000 1.025 423 R HN 0.479 nan 8.270 nan 0.000 0.469 424 W N 2.103 123.511 121.300 0.179 0.000 2.864 424 W HA 0.433 5.093 4.660 0.000 0.000 0.343 424 W C -1.670 174.933 176.519 0.139 0.000 1.109 424 W CA -1.812 55.655 57.345 0.203 0.000 1.192 424 W CB 0.791 30.364 29.460 0.189 0.000 1.426 424 W HN 0.531 nan 8.180 nan 0.000 0.529 425 P HA 0.194 nan 4.420 nan 0.000 0.276 425 P C -0.960 176.559 177.300 0.365 0.000 1.252 425 P CA -0.411 63.013 63.100 0.539 0.000 0.802 425 P CB 0.766 32.710 31.700 0.406 0.000 1.035 426 F N 1.624 121.757 119.950 0.305 0.000 2.602 426 F HA 0.040 4.567 4.527 0.000 0.000 0.385 426 F C 0.902 176.635 175.800 -0.111 0.000 1.063 426 F CA 0.621 58.560 58.000 -0.101 0.000 1.233 426 F CB -0.050 38.981 39.000 0.051 0.000 1.067 426 F HN 0.387 nan 8.300 nan 0.000 0.564 427 N N 4.687 122.967 118.700 -0.699 0.000 2.622 427 N HA 0.068 4.808 4.740 0.000 0.000 0.304 427 N C -1.247 173.888 175.510 -0.626 0.000 1.844 427 N CA -0.429 52.322 53.050 -0.499 0.000 0.886 427 N CB 0.104 38.438 38.487 -0.254 0.000 1.366 427 N HN 0.568 nan 8.380 nan 0.000 0.491 428 Q N 1.214 120.392 119.800 -1.037 0.000 2.274 428 Q HA 0.218 4.558 4.340 0.000 0.000 0.260 428 Q C -0.433 175.352 176.000 -0.358 0.000 0.974 428 Q CA -0.347 55.059 55.803 -0.662 0.000 0.876 428 Q CB 2.457 30.740 28.738 -0.758 0.000 1.297 428 Q HN 0.220 nan 8.270 nan 0.000 0.446 429 K N 1.165 121.410 120.400 -0.258 0.000 2.382 429 K HA 0.299 4.619 4.320 0.000 0.000 0.275 429 K C -0.872 175.527 176.600 -0.334 0.000 1.009 429 K CA -0.146 55.992 56.287 -0.248 0.000 0.970 429 K CB 0.585 32.982 32.500 -0.172 0.000 0.934 429 K HN 0.335 nan 8.250 nan 0.000 0.479 430 V N 2.835 122.388 119.914 -0.603 0.000 2.735 430 V HA 0.315 4.435 4.120 0.000 0.000 0.310 430 V C -0.687 175.041 176.094 -0.610 0.000 1.061 430 V CA -0.801 61.068 62.300 -0.719 0.000 0.913 430 V CB 2.213 33.273 31.823 -1.271 0.000 1.005 430 V HN 0.888 nan 8.190 nan 0.000 0.428 431 T N 5.762 120.135 114.554 -0.302 0.000 2.809 431 T HA 0.696 5.046 4.350 0.000 0.000 0.284 431 T C -0.414 174.262 174.700 -0.041 0.000 0.992 431 T CA -0.259 61.758 62.100 -0.138 0.000 0.957 431 T CB 1.008 69.844 68.868 -0.053 0.000 0.942 431 T HN 0.347 nan 8.240 nan 0.000 0.439 435 L N 3.751 125.039 121.223 0.108 0.000 2.380 435 L HA 0.372 4.712 4.340 0.000 0.000 0.273 435 L C 0.239 177.292 176.870 0.305 0.000 1.138 435 L CA -0.272 54.565 54.840 -0.004 0.000 0.832 435 L CB 0.728 42.690 42.059 -0.162 0.000 1.124 435 L HN 0.625 nan 8.230 nan 0.000 0.454 436 D N 2.956 123.639 120.400 0.472 0.000 2.317 436 D HA 0.026 4.666 4.640 0.000 0.000 0.252 436 D C 0.394 176.729 176.300 0.058 0.000 1.174 436 D CA -0.032 54.029 54.000 0.102 0.000 0.866 436 D CB 1.258 42.058 40.800 -0.001 0.000 1.127 436 D HN 0.513 nan 8.370 nan 0.000 0.467 437 Q N 2.659 122.437 119.800 -0.037 0.000 2.431 437 Q HA 0.037 4.377 4.340 0.000 0.000 0.210 437 Q C 0.125 176.087 176.000 -0.063 0.000 0.958 437 Q CA 0.223 56.004 55.803 -0.036 0.000 0.957 437 Q CB 0.334 29.072 28.738 0.001 0.000 1.007 437 Q HN 0.323 nan 8.270 nan 0.000 0.511 438 N N 0.614 119.264 118.700 -0.084 0.000 2.291 438 N HA 0.013 4.753 4.740 0.000 0.000 0.244 438 N C -0.330 175.127 175.510 -0.089 0.000 1.216 438 N CA -0.032 52.963 53.050 -0.091 0.000 0.879 438 N CB 0.463 38.878 38.487 -0.120 0.000 1.167 438 N HN 0.172 nan 8.380 nan 0.000 0.515 439 N N 0.863 119.535 118.700 -0.047 0.000 2.677 439 N HA -0.266 4.474 4.740 0.000 0.000 0.249 439 N C 0.861 176.238 175.510 -0.223 0.000 1.073 439 N CA 0.671 53.681 53.050 -0.067 0.000 0.737 439 N CB -0.169 38.294 38.487 -0.040 0.000 0.999 439 N HN 0.280 nan 8.380 nan 0.000 0.543 440 R N -0.292 120.069 120.500 -0.231 0.000 1.741 440 R HA 0.418 4.758 4.340 0.000 0.000 0.135 440 R C 0.225 176.355 176.300 -0.282 0.000 2.034 440 R CA 1.500 57.468 56.100 -0.221 0.000 1.732 440 R CB -0.727 29.479 30.300 -0.156 0.000 1.201 440 R HN 0.230 nan 8.270 nan 0.000 0.485 441 E N 1.233 121.329 120.200 -0.172 0.000 1.963 441 E HA 0.220 4.570 4.350 0.000 0.000 0.274 441 E C -1.119 175.544 176.600 0.105 0.000 1.061 441 E CA -0.212 56.146 56.400 -0.069 0.000 0.847 441 E CB -0.705 28.995 29.700 0.000 0.000 1.083 441 E HN 0.585 nan 8.360 nan 0.000 0.402 442 H N 0.139 119.272 119.070 0.104 0.000 2.610 442 H HA 0.339 4.895 4.556 0.000 0.000 0.336 442 H C 0.130 175.517 175.328 0.098 0.000 1.087 442 H CA -0.954 55.190 56.048 0.159 0.000 1.405 442 H CB 1.735 31.555 29.762 0.096 0.000 1.460 442 H HN 0.416 nan 8.280 nan 0.000 0.538 443 V N 6.154 126.170 119.914 0.170 0.000 2.470 443 V HA 0.098 4.218 4.120 0.000 0.000 0.276 443 V C 0.359 176.409 176.094 -0.074 0.000 1.040 443 V CA 0.306 62.525 62.300 -0.135 0.000 1.008 443 V CB -0.281 31.258 31.823 -0.474 0.000 0.990 443 V HN 0.543 nan 8.190 nan 0.000 0.477 444 I N 4.168 124.702 120.570 -0.061 0.000 2.730 444 I HA 0.669 4.839 4.170 0.000 0.000 0.298 444 I C -0.930 175.237 176.117 0.083 0.000 1.089 444 I CA -0.533 60.817 61.300 0.083 0.000 1.041 444 I CB 2.490 40.551 38.000 0.101 0.000 1.235 444 I HN 0.482 nan 8.210 nan 0.000 0.423 445 D N 2.681 123.225 120.400 0.241 0.000 2.654 445 D HA 0.789 5.429 4.640 0.000 0.000 0.231 445 D C -1.651 174.764 176.300 0.192 0.000 1.239 445 D CA -0.130 54.010 54.000 0.233 0.000 0.790 445 D CB 2.637 43.658 40.800 0.368 0.000 1.480 445 D HN 0.745 nan 8.370 nan 0.000 0.442 446 A N 0.806 123.708 122.820 0.137 0.000 2.569 446 A HA 0.939 5.259 4.320 0.000 0.000 0.290 446 A C -1.635 176.030 177.584 0.134 0.000 1.136 446 A CA -0.664 51.386 52.037 0.021 0.000 0.710 446 A CB 1.288 20.272 19.000 -0.028 0.000 1.303 446 A HN 0.676 nan 8.150 nan 0.000 0.413 447 F N -1.846 118.111 119.950 0.013 0.000 2.719 447 F HA 0.769 5.296 4.527 0.000 0.000 0.309 447 F C -1.081 174.692 175.800 -0.045 0.000 1.138 447 F CA -1.021 56.981 58.000 0.004 0.000 0.943 447 F CB 1.069 40.095 39.000 0.043 0.000 1.304 447 F HN 0.580 nan 8.300 nan 0.000 0.445 448 R N 1.660 122.345 120.500 0.308 0.000 2.445 448 R HA 0.585 4.925 4.340 0.000 0.000 0.308 448 R C -2.754 173.619 176.300 0.121 0.000 0.961 448 R CA -1.786 54.385 56.100 0.119 0.000 0.862 448 R CB 1.867 32.176 30.300 0.014 0.000 1.144 448 R HN 0.398 nan 8.270 nan 0.000 0.447 449 P HA -0.071 nan 4.420 nan 0.000 0.267 449 P C -0.828 176.287 177.300 -0.308 0.000 1.200 449 P CA 0.001 62.740 63.100 -0.603 0.000 0.772 449 P CB 0.497 31.503 31.700 -1.157 0.000 0.855 450 D N 1.896 122.209 120.400 -0.145 0.000 2.441 450 D HA 0.032 4.672 4.640 0.000 0.000 0.221 450 D C 1.159 177.537 176.300 0.131 0.000 1.156 450 D CA -0.433 53.600 54.000 0.056 0.000 0.896 450 D CB 0.267 41.156 40.800 0.148 0.000 1.028 450 D HN 0.087 nan 8.370 nan 0.000 0.509 451 V N 2.008 121.958 119.914 0.060 0.000 2.944 451 V HA -0.191 3.929 4.120 0.000 0.000 0.265 451 V C 1.569 177.768 176.094 0.175 0.000 1.125 451 V CA 2.188 64.561 62.300 0.122 0.000 1.145 451 V CB -1.533 30.330 31.823 0.068 0.000 0.725 451 V HN 0.664 nan 8.190 nan 0.000 0.510 452 T N -3.145 111.500 114.554 0.152 0.000 3.060 452 T HA 0.156 4.506 4.350 0.000 0.000 0.249 452 T C 1.048 175.836 174.700 0.146 0.000 1.079 452 T CA 0.653 62.831 62.100 0.129 0.000 1.013 452 T CB -0.110 68.811 68.868 0.087 0.000 0.975 452 T HN 0.559 nan 8.240 nan 0.000 0.518 453 S N 1.898 117.727 115.700 0.216 0.000 2.564 453 S HA 0.236 4.706 4.470 0.000 0.000 0.278 453 S C 1.617 176.298 174.600 0.134 0.000 1.333 453 S CA -0.035 58.277 58.200 0.187 0.000 1.048 453 S CB 0.734 64.107 63.200 0.288 0.000 0.900 453 S HN 0.559 nan 8.310 nan 0.000 0.505 454 S N 3.360 119.079 115.700 0.031 0.000 2.515 454 S HA -0.037 4.433 4.470 0.000 0.000 0.231 454 S C 1.647 176.184 174.600 -0.104 0.000 0.987 454 S CA 0.878 59.067 58.200 -0.017 0.000 0.936 454 S CB -0.331 62.845 63.200 -0.040 0.000 0.766 454 S HN 0.594 nan 8.310 nan 0.000 0.528 455 S N 0.756 116.319 115.700 -0.228 0.000 2.481 455 S HA 0.220 4.690 4.470 0.000 0.000 0.231 455 S C 0.477 174.661 174.600 -0.693 0.000 0.996 455 S CA 0.645 58.524 58.200 -0.536 0.000 0.942 455 S CB -0.350 62.368 63.200 -0.804 0.000 0.768 455 S HN 0.731 nan 8.310 nan 0.000 0.520 456 F N 1.334 121.371 119.950 0.144 0.000 2.688 456 F HA 0.264 4.791 4.527 0.000 0.000 0.310 456 F C 0.893 176.887 175.800 0.322 0.000 1.098 456 F CA -0.872 57.288 58.000 0.265 0.000 1.228 456 F CB 0.076 39.271 39.000 0.326 0.000 1.042 456 F HN 0.123 nan 8.300 nan 0.000 0.557 457 Q N 1.178 121.128 119.800 0.249 0.000 2.382 457 Q HA 0.224 4.565 4.340 0.000 0.000 0.229 457 Q C 0.329 176.274 176.000 -0.091 0.000 1.006 457 Q CA -0.896 54.995 55.803 0.147 0.000 0.916 457 Q CB 0.966 29.720 28.738 0.026 0.000 1.235 457 Q HN 0.245 nan 8.270 nan 0.000 0.512 458 R N 1.463 121.701 120.500 -0.437 0.000 2.484 458 R HA 0.114 4.454 4.340 0.000 0.000 0.293 458 R C -2.163 173.740 176.300 -0.660 0.000 1.023 458 R CA -1.132 54.198 56.100 -1.283 0.000 1.037 458 R CB -0.023 29.469 30.300 -1.347 0.000 0.951 458 R HN 0.449 nan 8.270 nan 0.000 0.418 459 P HA -0.092 nan 4.420 nan 0.000 0.264 459 P C -0.241 176.911 177.300 -0.247 0.000 1.183 459 P CA -0.025 62.890 63.100 -0.307 0.000 0.763 459 P CB 0.947 32.510 31.700 -0.228 0.000 0.807 460 V N 1.989 121.795 119.914 -0.181 0.000 3.212 460 V HA 0.080 4.200 4.120 0.000 0.000 0.244 460 V C 0.911 176.935 176.094 -0.116 0.000 1.151 460 V CA 1.160 63.376 62.300 -0.139 0.000 1.119 460 V CB -0.189 31.565 31.823 -0.116 0.000 0.838 460 V HN 0.527 nan 8.190 nan 0.000 0.470 461 N N 0.034 118.662 118.700 -0.121 0.000 2.671 461 N HA 0.259 4.999 4.740 0.000 0.000 0.303 461 N C -0.558 174.875 175.510 -0.129 0.000 1.277 461 N CA -0.516 52.467 53.050 -0.112 0.000 0.933 461 N CB 0.694 39.118 38.487 -0.105 0.000 1.190 461 N HN 0.155 nan 8.380 nan 0.000 0.600 465 I N 1.510 121.980 120.570 -0.166 0.000 2.598 465 I HA 0.188 4.359 4.170 0.000 0.000 0.284 465 I C 1.161 177.164 176.117 -0.191 0.000 1.140 465 I CA -0.057 61.150 61.300 -0.155 0.000 1.420 465 I CB 0.269 38.181 38.000 -0.146 0.000 1.387 465 I HN 0.541 nan 8.210 nan 0.000 0.553 466 A N 5.447 128.171 122.820 -0.159 0.000 2.483 466 A HA 0.400 4.720 4.320 0.000 0.000 0.238 466 A C 0.200 177.726 177.584 -0.097 0.000 1.070 466 A CA 0.073 52.039 52.037 -0.119 0.000 0.770 466 A CB 0.563 19.503 19.000 -0.099 0.000 1.008 466 A HN 0.668 nan 8.150 nan 0.000 0.497 467 S N 0.070 115.837 115.700 0.113 0.000 2.536 467 S HA 0.778 5.248 4.470 0.000 0.000 0.271 467 S C 0.088 174.888 174.600 0.333 0.000 1.134 467 S CA 0.472 58.784 58.200 0.187 0.000 0.897 467 S CB 1.350 64.512 63.200 -0.064 0.000 1.094 467 S HN 2.237 nan 8.310 nan 0.000 0.473 468 G N 1.818 110.756 108.800 0.230 0.000 2.570 468 G HA2 0.192 4.152 3.960 0.000 0.000 0.072 468 G HA3 0.192 4.152 3.960 0.000 0.000 0.072 468 G C -1.332 173.475 174.900 -0.155 0.000 1.030 468 G CA 0.333 45.416 45.100 -0.028 0.000 1.277 468 G HN 1.035 nan 8.290 nan 0.000 0.559 469 C N 2.500 121.573 119.300 -0.378 0.000 2.362 469 C HA 0.537 4.998 4.460 0.000 0.000 0.309 469 C C -1.426 173.303 174.990 -0.434 0.000 1.110 469 C CA -0.741 58.134 59.018 -0.238 0.000 1.485 469 C CB 1.389 29.179 27.740 0.083 0.000 1.949 469 C HN 0.475 nan 8.230 nan 0.000 0.419 470 P HA -0.015 nan 4.420 nan 0.000 0.221 470 P C 0.421 177.653 177.300 -0.113 0.000 1.150 470 P CA 1.195 64.194 63.100 -0.168 0.000 0.800 470 P CB 0.194 31.882 31.700 -0.019 0.000 0.787 471 L N -2.294 118.870 121.223 -0.099 0.000 3.096 471 L HA 0.288 4.628 4.340 0.000 0.000 0.247 471 L C 1.144 178.099 176.870 0.142 0.000 1.321 471 L CA -0.450 54.318 54.840 -0.121 0.000 1.044 471 L CB -0.422 41.461 42.059 -0.294 0.000 1.434 471 L HN -0.141 nan 8.230 nan 0.000 0.533 472 F N 1.168 121.116 119.950 -0.003 0.000 2.069 472 F HA -0.149 4.378 4.527 0.000 0.000 0.298 472 F C 1.028 176.851 175.800 0.040 0.000 1.113 472 F CA 0.590 58.593 58.000 0.006 0.000 1.214 472 F CB 0.229 39.211 39.000 -0.030 0.000 0.978 472 F HN 0.337 nan 8.300 nan 0.000 0.474 473 C N 1.268 120.601 119.300 0.055 0.000 2.752 473 C HA 0.508 4.968 4.460 0.000 0.000 0.360 473 C C -2.846 172.084 174.990 -0.100 0.000 1.081 473 C CA -1.966 56.972 59.018 -0.134 0.000 1.272 473 C CB 0.889 28.473 27.740 -0.261 0.000 1.754 473 C HN 0.086 nan 8.230 nan 0.000 0.483 474 P HA -0.015 nan 4.420 nan 0.000 0.264 474 P C 0.760 177.933 177.300 -0.212 0.000 1.183 474 P CA 0.463 63.294 63.100 -0.448 0.000 0.763 474 P CB 0.752 32.242 31.700 -0.349 0.000 0.807 475 V N 3.238 123.053 119.914 -0.165 0.000 3.140 475 V HA -0.206 3.914 4.120 0.000 0.000 0.269 475 V C 1.718 177.799 176.094 -0.021 0.000 1.149 475 V CA 2.628 64.906 62.300 -0.037 0.000 1.162 475 V CB -1.014 30.809 31.823 -0.000 0.000 0.756 475 V HN 0.704 nan 8.190 nan 0.000 0.523 476 S N -0.482 115.183 115.700 -0.059 0.000 2.439 476 S HA 0.164 4.634 4.470 0.000 0.000 0.224 476 S C 1.403 176.003 174.600 0.000 0.000 1.029 476 S CA 0.698 58.884 58.200 -0.023 0.000 0.946 476 S CB -0.327 62.850 63.200 -0.038 0.000 0.797 476 S HN 0.740 nan 8.310 nan 0.000 0.504 480 A N 0.105 122.968 122.820 0.072 0.000 5.167 480 A HA 0.275 4.595 4.320 0.000 0.000 0.301 480 A C 1.584 179.193 177.584 0.041 0.000 2.015 480 A CA 2.934 55.002 52.037 0.051 0.000 0.715 480 A CB -1.914 17.107 19.000 0.035 0.000 1.256 480 A HN 2.462 nan 8.150 nan 0.000 0.360 481 K N 2.046 122.462 120.400 0.028 0.000 2.231 481 K HA 0.557 4.877 4.320 0.000 0.000 0.275 481 K C -0.222 176.385 176.600 0.010 0.000 1.105 481 K CA 0.328 56.623 56.287 0.014 0.000 0.931 481 K CB -0.688 31.816 32.500 0.005 0.000 1.296 481 K HN 1.429 nan 8.250 nan 0.000 0.446 482 N N -1.036 117.667 118.700 0.005 0.000 2.732 482 N HA 0.199 4.939 4.740 0.000 0.000 0.259 482 N C 0.185 175.646 175.510 -0.083 0.000 1.402 482 N CA -0.160 52.882 53.050 -0.013 0.000 0.829 482 N CB 1.527 40.068 38.487 0.089 0.000 1.495 482 N HN 0.249 nan 8.380 nan 0.000 0.511 483 S N -1.319 114.243 115.700 -0.229 0.000 2.575 483 S HA 0.094 4.564 4.470 0.000 0.000 0.215 483 S C 0.670 175.075 174.600 -0.326 0.000 0.966 483 S CA -0.175 57.853 58.200 -0.287 0.000 0.911 483 S CB -0.667 62.328 63.200 -0.341 0.000 0.780 483 S HN 0.574 nan 8.310 nan 0.000 0.514 484 Y N 1.385 121.661 120.300 -0.040 0.000 2.314 484 Y HA 0.290 4.840 4.550 0.000 0.000 0.294 484 Y C 0.932 176.751 175.900 -0.135 0.000 1.119 484 Y CA -0.074 57.989 58.100 -0.061 0.000 1.179 484 Y CB 0.087 38.502 38.460 -0.075 0.000 1.025 484 Y HN 0.111 nan 8.280 nan 0.000 0.541 485 V N 1.827 121.717 119.914 -0.038 0.000 2.383 485 V HA 0.441 4.561 4.120 0.000 0.000 0.275 485 V C -0.479 175.573 176.094 -0.070 0.000 1.036 485 V CA -0.596 61.601 62.300 -0.172 0.000 0.889 485 V CB 1.123 32.812 31.823 -0.224 0.000 0.985 485 V HN 0.124 nan 8.190 nan 0.000 0.459 486 R N 2.951 123.422 120.500 -0.048 0.000 2.584 486 R HA 0.478 4.818 4.340 0.000 0.000 0.276 486 R C -0.576 175.730 176.300 0.010 0.000 1.046 486 R CA -0.377 55.720 56.100 -0.004 0.000 0.906 486 R CB 1.221 31.532 30.300 0.018 0.000 1.215 486 R HN 0.705 nan 8.270 nan 0.000 0.449 487 D N 2.393 122.802 120.400 0.016 0.000 2.837 487 D HA -0.211 4.429 4.640 0.000 0.000 0.230 487 D C -0.742 175.567 176.300 0.015 0.000 1.152 487 D CA 1.849 55.862 54.000 0.021 0.000 0.736 487 D CB -0.777 40.043 40.800 0.034 0.000 1.084 487 D HN 0.872 nan 8.370 nan 0.000 0.429 488 D N -2.011 118.402 120.400 0.021 0.000 2.723 488 D HA -0.178 4.462 4.640 0.000 0.000 0.236 488 D C -0.671 175.645 176.300 0.027 0.000 1.138 488 D CA 1.478 55.512 54.000 0.056 0.000 0.676 488 D CB -0.946 39.893 40.800 0.065 0.000 1.069 488 D HN 0.732 nan 8.370 nan 0.000 0.430 489 A N -0.223 122.549 122.820 -0.081 0.000 2.604 489 A HA 0.744 5.064 4.320 0.000 0.000 0.295 489 A C -0.425 176.951 177.584 -0.348 0.000 1.067 489 A CA -0.473 51.438 52.037 -0.210 0.000 0.683 489 A CB 1.271 20.122 19.000 -0.247 0.000 1.281 489 A HN 0.657 nan 8.150 nan 0.000 0.407 490 I N -2.384 117.894 120.570 -0.488 0.000 3.042 490 I HA 0.921 5.091 4.170 0.000 0.000 0.310 490 I C -1.633 174.168 176.117 -0.526 0.000 1.117 490 I CA -1.104 59.956 61.300 -0.399 0.000 1.003 490 I CB 2.211 39.936 38.000 -0.457 0.000 1.228 490 I HN 0.422 nan 8.210 nan 0.000 0.443 491 F N 4.160 124.021 119.950 -0.149 0.000 2.493 491 F HA 0.596 5.123 4.527 0.000 0.000 0.329 491 F C -0.259 175.482 175.800 -0.099 0.000 1.126 491 F CA -0.712 57.209 58.000 -0.132 0.000 0.937 491 F CB 1.826 40.764 39.000 -0.102 0.000 1.146 491 F HN 0.164 nan 8.300 nan 0.000 0.442 492 I N 3.102 123.705 120.570 0.055 0.000 2.460 492 I HA 0.419 4.589 4.170 0.000 0.000 0.298 492 I C -0.408 175.777 176.117 0.113 0.000 0.989 492 I CA -0.858 60.502 61.300 0.100 0.000 1.173 492 I CB 1.876 39.963 38.000 0.144 0.000 1.338 492 I HN 0.577 nan 8.210 nan 0.000 0.456 493 K N 4.066 124.518 120.400 0.086 0.000 2.427 493 K HA 0.811 5.131 4.320 0.000 0.000 0.252 493 K C -1.489 175.153 176.600 0.070 0.000 0.931 493 K CA -0.507 55.799 56.287 0.031 0.000 0.793 493 K CB 2.458 34.943 32.500 -0.025 0.000 1.211 493 K HN 0.769 nan 8.250 nan 0.000 0.426 494 A N 4.844 127.701 122.820 0.061 0.000 2.355 494 A HA 0.686 5.007 4.320 0.000 0.000 0.317 494 A C -1.025 176.592 177.584 0.055 0.000 1.094 494 A CA -0.829 51.263 52.037 0.092 0.000 0.764 494 A CB 0.645 19.765 19.000 0.200 0.000 1.230 494 A HN 0.706 nan 8.150 nan 0.000 0.448 495 I N 2.819 123.421 120.570 0.054 0.000 2.439 495 I HA 0.294 4.464 4.170 0.000 0.000 0.283 495 I C -0.891 175.250 176.117 0.041 0.000 1.023 495 I CA -0.772 60.559 61.300 0.052 0.000 1.100 495 I CB 1.976 39.989 38.000 0.021 0.000 1.238 495 I HN 0.295 nan 8.210 nan 0.000 0.445 496 V N 4.598 124.586 119.914 0.123 0.000 2.348 496 V HA 0.128 4.248 4.120 0.000 0.000 0.270 496 V C 0.082 176.211 176.094 0.058 0.000 1.037 496 V CA -0.519 61.840 62.300 0.099 0.000 0.872 496 V CB 1.333 33.321 31.823 0.275 0.000 1.002 496 V HN 0.679 nan 8.190 nan 0.000 0.464 497 D N 3.837 124.222 120.400 -0.025 0.000 2.493 497 D HA 0.054 4.694 4.640 0.000 0.000 0.240 497 D C 0.758 177.044 176.300 -0.023 0.000 1.142 497 D CA 0.390 54.370 54.000 -0.034 0.000 0.872 497 D CB 0.790 41.542 40.800 -0.080 0.000 1.173 497 D HN 0.488 nan 8.370 nan 0.000 0.467 498 L N 2.930 124.157 121.223 0.007 0.000 2.628 498 L HA 0.125 4.465 4.340 0.000 0.000 0.229 498 L C 0.615 177.481 176.870 -0.007 0.000 1.137 498 L CA -0.143 54.710 54.840 0.021 0.000 0.909 498 L CB -0.213 41.881 42.059 0.058 0.000 1.137 498 L HN 0.378 nan 8.230 nan 0.000 0.470 499 T N 0.977 115.513 114.554 -0.031 0.000 2.831 499 T HA 0.235 4.585 4.350 0.000 0.000 0.291 499 T C 1.243 175.914 174.700 -0.048 0.000 0.981 499 T CA 1.134 63.213 62.100 -0.036 0.000 1.174 499 T CB 0.789 69.630 68.868 -0.045 0.000 0.929 499 T HN 0.630 nan 8.240 nan 0.000 0.532 500 G N 2.612 111.394 108.800 -0.031 0.000 2.213 500 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 500 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 500 G C 0.100 174.986 174.900 -0.024 0.000 0.991 500 G CA -0.223 44.856 45.100 -0.034 0.000 0.629 500 G HN 0.634 nan 8.290 nan 0.000 0.517 501 L N 0.000 121.217 121.223 -0.010 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.844 54.840 0.006 0.000 0.813 501 L CB 0.000 42.082 42.059 0.039 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502