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_A 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 0.000 176.001 176.000 0.001 0.000 1.003 323 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 323 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 324 L N 0.734 121.958 121.223 0.001 0.000 2.027 324 L HA 0.423 4.763 4.340 0.000 0.000 0.206 324 L C 2.617 179.488 176.870 0.002 0.000 1.074 324 L CA 3.479 58.319 54.840 0.002 0.000 0.745 324 L CB -1.931 40.129 42.059 0.002 0.000 0.898 324 L HN 1.061 nan 8.230 nan 0.000 0.433 325 E N 0.147 120.348 120.200 0.001 0.000 2.204 325 E HA -0.088 4.262 4.350 0.000 0.000 0.194 325 E C 2.422 179.022 176.600 0.001 0.000 0.989 325 E CA 2.385 58.786 56.400 0.001 0.000 0.824 325 E CB -0.960 28.741 29.700 0.001 0.000 0.756 325 E HN 0.906 nan 8.360 nan 0.000 0.477 326 R N 0.341 120.841 120.500 0.001 0.000 2.055 326 R HA 0.147 4.487 4.340 0.000 0.000 0.226 326 R C 2.716 179.017 176.300 0.001 0.000 1.135 326 R CA 1.720 57.821 56.100 0.001 0.000 0.959 326 R CB -1.278 29.023 30.300 0.000 0.000 0.854 326 R HN 0.485 nan 8.270 nan 0.000 0.431 327 S N 0.481 116.182 115.700 0.001 0.000 2.348 327 S HA -0.071 4.399 4.470 0.000 0.000 0.221 327 S C 2.085 176.687 174.600 0.002 0.000 1.033 327 S CA 1.563 59.764 58.200 0.002 0.000 1.010 327 S CB -0.373 62.828 63.200 0.002 0.000 0.891 327 S HN 0.509 nan 8.310 nan 0.000 0.442 328 I N 1.296 121.867 120.570 0.003 0.000 2.567 328 I HA -0.072 4.098 4.170 0.000 0.000 0.257 328 I C 2.483 178.602 176.117 0.003 0.000 1.184 328 I CA 0.896 62.198 61.300 0.003 0.000 1.451 328 I CB -0.731 37.271 38.000 0.003 0.000 1.089 328 I HN 0.440 nan 8.210 nan 0.000 0.441 329 G N 1.224 110.025 108.800 0.003 0.000 2.404 329 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 329 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 329 G C 1.899 176.800 174.900 0.002 0.000 1.189 329 G CA 1.055 46.157 45.100 0.002 0.000 0.789 329 G HN 0.350 nan 8.290 nan 0.000 0.533 330 L N 0.613 121.837 121.223 0.002 0.000 2.012 330 L HA 0.094 4.434 4.340 0.000 0.000 0.210 330 L C 2.805 179.677 176.870 0.003 0.000 1.073 330 L CA 3.005 57.846 54.840 0.002 0.000 0.748 330 L CB -1.594 40.465 42.059 0.001 0.000 0.891 330 L HN 0.241 nan 8.230 nan 0.000 0.431 331 K N 0.172 120.574 120.400 0.003 0.000 2.173 331 K HA -0.194 4.126 4.320 0.000 0.000 0.207 331 K C 1.848 178.451 176.600 0.005 0.000 1.046 331 K CA 1.568 57.858 56.287 0.004 0.000 0.929 331 K CB -0.729 31.773 32.500 0.005 0.000 0.720 331 K HN 0.748 nan 8.250 nan 0.000 0.453 332 D N -0.430 119.973 120.400 0.005 0.000 2.178 332 D HA -0.098 4.542 4.640 0.000 0.000 0.202 332 D C 2.047 178.351 176.300 0.007 0.000 0.974 332 D CA 1.356 55.360 54.000 0.006 0.000 0.841 332 D CB -0.300 40.503 40.800 0.006 0.000 0.953 332 D HN 0.195 nan 8.370 nan 0.000 0.478 333 L N 0.985 122.211 121.223 0.005 0.000 2.023 333 L HA 0.365 4.705 4.340 0.000 0.000 0.205 333 L C 1.850 178.723 176.870 0.005 0.000 1.073 333 L CA 1.545 56.387 54.840 0.004 0.000 0.745 333 L CB -1.664 40.396 42.059 0.002 0.000 0.900 333 L HN 0.165 nan 8.230 nan 0.000 0.435 337 D N 0.816 121.223 120.400 0.011 0.000 2.078 337 D HA -0.115 4.525 4.640 0.000 0.000 0.193 337 D C 1.942 178.250 176.300 0.014 0.000 0.990 337 D CA 1.567 55.573 54.000 0.009 0.000 0.827 337 D CB -0.361 40.442 40.800 0.005 0.000 0.975 337 D HN 0.406 nan 8.370 nan 0.000 0.451 338 L N 0.885 122.117 121.223 0.015 0.000 2.043 338 L HA -0.226 4.114 4.340 0.000 0.000 0.212 338 L C 2.052 178.936 176.870 0.024 0.000 1.075 338 L CA 1.597 56.449 54.840 0.019 0.000 0.752 338 L CB -0.142 41.928 42.059 0.017 0.000 0.891 338 L HN 0.053 nan 8.230 nan 0.000 0.432 339 E N -1.029 119.185 120.200 0.024 0.000 2.204 339 E HA -0.241 4.109 4.350 0.000 0.000 0.195 339 E C 2.141 178.761 176.600 0.034 0.000 0.990 339 E CA 0.652 57.069 56.400 0.029 0.000 0.821 339 E CB 0.052 29.767 29.700 0.026 0.000 0.750 339 E HN 0.496 nan 8.360 nan 0.000 0.477 340 Q N 0.787 120.605 119.800 0.029 0.000 2.033 340 Q HA -0.108 4.232 4.340 0.000 0.000 0.196 340 Q C 2.046 178.066 176.000 0.035 0.000 0.970 340 Q CA 1.112 56.934 55.803 0.031 0.000 0.828 340 Q CB -0.088 28.662 28.738 0.020 0.000 0.895 340 Q HN -0.015 nan 8.270 nan 0.000 0.440 341 K N 0.086 120.504 120.400 0.030 0.000 2.044 341 K HA -0.121 4.199 4.320 0.000 0.000 0.210 341 K C 1.960 178.590 176.600 0.050 0.000 1.049 341 K CA 1.301 57.610 56.287 0.037 0.000 0.927 341 K CB -0.430 32.090 32.500 0.032 0.000 0.713 341 K HN 0.013 nan 8.250 nan 0.000 0.443 342 V N 0.653 120.595 119.914 0.047 0.000 2.515 342 V HA -0.171 3.949 4.120 0.000 0.000 0.250 342 V C 2.080 178.213 176.094 0.064 0.000 1.058 342 V CA 1.449 63.781 62.300 0.053 0.000 1.064 342 V CB -0.352 31.498 31.823 0.044 0.000 0.675 342 V HN 0.333 nan 8.190 nan 0.000 0.461 343 L N -0.365 120.895 121.223 0.062 0.000 2.156 343 L HA 0.060 4.400 4.340 0.000 0.000 0.208 343 L C 1.542 178.465 176.870 0.089 0.000 1.095 343 L CA 1.475 56.359 54.840 0.074 0.000 0.770 343 L CB -0.449 41.651 42.059 0.069 0.000 0.914 343 L HN 0.266 nan 8.230 nan 0.000 0.439 347 A N 1.674 124.602 122.820 0.181 0.000 2.108 347 A HA 0.258 4.578 4.320 0.000 0.000 0.206 347 A C 1.330 179.107 177.584 0.322 0.000 1.212 347 A CA 0.594 52.778 52.037 0.245 0.000 0.843 347 A CB 0.141 19.305 19.000 0.274 0.000 0.902 347 A HN 0.309 nan 8.150 nan 0.000 0.477 348 S N 1.245 117.091 115.700 0.243 0.000 2.552 348 S HA 0.385 4.855 4.470 0.000 0.000 0.289 348 S C 0.314 175.001 174.600 0.145 0.000 1.304 348 S CA 0.371 58.681 58.200 0.184 0.000 1.063 348 S CB 0.166 63.462 63.200 0.160 0.000 0.848 348 S HN 0.802 nan 8.310 nan 0.000 0.499 349 T N -0.472 114.134 114.554 0.088 0.000 2.926 349 T HA 0.627 4.977 4.350 0.000 0.000 0.289 349 T C -0.724 173.900 174.700 -0.127 0.000 1.054 349 T CA -0.773 61.403 62.100 0.127 0.000 1.015 349 T CB 0.897 69.901 68.868 0.227 0.000 1.167 349 T HN 0.616 nan 8.240 nan 0.000 0.526 350 Y N -0.325 120.108 120.300 0.221 0.000 2.738 350 Y HA 0.258 4.808 4.550 -0.000 0.000 0.249 350 Y C 0.619 176.619 175.900 0.167 0.000 1.157 350 Y CA -0.892 57.323 58.100 0.192 0.000 1.189 350 Y CB 0.436 38.918 38.460 0.036 0.000 1.262 350 Y HN 0.779 nan 8.280 nan 0.000 0.554 351 D N -2.104 118.454 120.400 0.265 0.000 2.479 351 D HA 0.294 4.934 4.640 0.000 0.000 0.218 351 D C 1.767 178.186 176.300 0.198 0.000 1.177 351 D CA 0.394 54.514 54.000 0.199 0.000 0.830 351 D CB 0.343 41.231 40.800 0.147 0.000 1.014 351 D HN 0.218 nan 8.370 nan 0.000 0.503 352 G N -0.434 108.528 108.800 0.270 0.000 2.179 352 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 352 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 352 G C 0.034 175.069 174.900 0.225 0.000 0.977 352 G CA 0.331 45.615 45.100 0.307 0.000 0.641 352 G HN 0.409 nan 8.290 nan 0.000 0.533 353 V N 0.933 120.928 119.914 0.135 0.000 2.398 353 V HA 0.751 4.871 4.120 0.000 0.000 0.286 353 V C -0.449 175.635 176.094 -0.016 0.000 1.026 353 V CA -0.684 61.640 62.300 0.040 0.000 0.868 353 V CB 1.514 33.359 31.823 0.037 0.000 0.982 353 V HN 0.376 nan 8.190 nan 0.000 0.443 354 F N 5.952 125.670 119.950 -0.387 0.000 2.556 354 F HA 0.716 5.243 4.527 0.000 0.000 0.314 354 F C -0.674 174.993 175.800 -0.222 0.000 1.106 354 F CA -0.995 56.708 58.000 -0.496 0.000 0.911 354 F CB 1.565 39.753 39.000 -1.354 0.000 1.190 354 F HN 0.316 nan 8.300 nan 0.000 0.448 355 I N 5.266 125.374 120.570 -0.770 0.000 2.410 355 I HA 0.156 4.326 4.170 0.000 0.000 0.286 355 I C -1.657 174.059 176.117 -0.668 0.000 1.009 355 I CA -0.642 60.381 61.300 -0.463 0.000 1.111 355 I CB 1.349 39.231 38.000 -0.197 0.000 1.262 355 I HN 0.585 nan 8.210 nan 0.000 0.443 356 W N 8.523 129.481 121.300 -0.571 0.000 2.349 356 W HA 0.395 5.055 4.660 0.000 0.000 0.309 356 W C -0.510 175.932 176.519 -0.128 0.000 1.083 356 W CA -1.444 55.694 57.345 -0.345 0.000 1.224 356 W CB 1.027 30.486 29.460 -0.002 0.000 1.256 356 W HN 0.331 nan 8.180 nan 0.000 0.461 357 K N 7.199 127.611 120.400 0.020 0.000 2.240 357 K HA 0.456 4.776 4.320 0.000 0.000 0.271 357 K C -0.877 175.469 176.600 -0.423 0.000 1.018 357 K CA -0.428 55.647 56.287 -0.353 0.000 0.874 357 K CB 0.523 32.883 32.500 -0.235 0.000 1.098 357 K HN 0.545 nan 8.250 nan 0.000 0.458 358 I N 3.675 123.882 120.570 -0.605 0.000 2.330 358 I HA 0.142 4.312 4.170 0.000 0.000 0.286 358 I C -0.202 175.750 176.117 -0.275 0.000 1.025 358 I CA -0.452 60.572 61.300 -0.459 0.000 1.197 358 I CB 1.707 39.365 38.000 -0.570 0.000 1.358 358 I HN 0.562 nan 8.210 nan 0.000 0.467 359 S N 3.187 118.793 115.700 -0.157 0.000 2.707 359 S HA 0.186 4.656 4.470 0.000 0.000 0.276 359 S C 0.314 174.907 174.600 -0.013 0.000 1.179 359 S CA -0.326 57.822 58.200 -0.087 0.000 0.992 359 S CB 0.902 64.067 63.200 -0.058 0.000 1.030 359 S HN 0.824 nan 8.310 nan 0.000 0.554 360 D N -0.459 119.948 120.400 0.013 0.000 2.708 360 D HA -0.203 4.437 4.640 0.000 0.000 0.236 360 D C 0.190 176.517 176.300 0.044 0.000 1.146 360 D CA 0.350 54.365 54.000 0.025 0.000 0.662 360 D CB -1.221 39.581 40.800 0.005 0.000 1.059 360 D HN 0.438 nan 8.370 nan 0.000 0.428 361 F N 0.689 120.588 119.950 -0.086 0.000 2.043 361 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 361 F C 2.330 178.097 175.800 -0.056 0.000 1.121 361 F CA 2.502 60.449 58.000 -0.088 0.000 1.199 361 F CB -0.920 38.025 39.000 -0.092 0.000 0.968 361 F HN 0.200 nan 8.300 nan 0.000 0.478 362 A N 0.668 123.468 122.820 -0.032 0.000 1.884 362 A HA -0.300 4.020 4.320 0.000 0.000 0.219 362 A C 2.362 179.836 177.584 -0.183 0.000 1.197 362 A CA 2.434 54.393 52.037 -0.131 0.000 0.637 362 A CB -0.946 18.053 19.000 -0.001 0.000 0.827 362 A HN 0.529 nan 8.150 nan 0.000 0.450 363 R N -0.578 119.854 120.500 -0.113 0.000 2.073 363 R HA -0.099 4.241 4.340 0.000 0.000 0.234 363 R C 2.343 178.561 176.300 -0.136 0.000 1.134 363 R CA 1.643 57.684 56.100 -0.098 0.000 0.952 363 R CB -0.327 29.941 30.300 -0.054 0.000 0.850 363 R HN 0.536 nan 8.270 nan 0.000 0.433 364 K N 0.201 120.504 120.400 -0.162 0.000 2.063 364 K HA -0.196 4.124 4.320 0.000 0.000 0.208 364 K C 2.180 178.633 176.600 -0.245 0.000 1.048 364 K CA 1.437 57.622 56.287 -0.169 0.000 0.928 364 K CB -0.145 32.268 32.500 -0.144 0.000 0.713 364 K HN -0.047 nan 8.250 nan 0.000 0.442 365 R N 1.597 121.835 120.500 -0.436 0.000 2.091 365 R HA -0.197 4.143 4.340 0.000 0.000 0.238 365 R C 2.265 178.421 176.300 -0.240 0.000 1.136 365 R CA 1.739 57.561 56.100 -0.464 0.000 0.959 365 R CB -0.434 29.401 30.300 -0.774 0.000 0.856 365 R HN 0.067 nan 8.270 nan 0.000 0.437 366 Q N 0.562 120.245 119.800 -0.196 0.000 2.046 366 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 366 Q C 1.593 177.542 176.000 -0.085 0.000 0.975 366 Q CA 1.908 57.642 55.803 -0.115 0.000 0.836 366 Q CB -0.160 28.523 28.738 -0.091 0.000 0.896 366 Q HN 0.371 nan 8.270 nan 0.000 0.428 367 E N -0.276 119.871 120.200 -0.087 0.000 2.267 367 E HA -0.133 4.217 4.350 0.000 0.000 0.197 367 E C 1.556 178.123 176.600 -0.054 0.000 0.998 367 E CA 1.049 57.412 56.400 -0.062 0.000 0.830 367 E CB -0.211 29.453 29.700 -0.059 0.000 0.751 367 E HN 0.472 nan 8.360 nan 0.000 0.491 368 A N 0.439 123.219 122.820 -0.067 0.000 1.911 368 A HA -0.010 4.310 4.320 0.000 0.000 0.212 368 A C 2.536 180.110 177.584 -0.016 0.000 1.189 368 A CA 0.550 52.565 52.037 -0.038 0.000 0.639 368 A CB -0.312 18.664 19.000 -0.040 0.000 0.839 368 A HN 0.116 nan 8.150 nan 0.000 0.449 369 V N 0.177 120.071 119.914 -0.033 0.000 2.343 369 V HA -0.224 3.897 4.120 0.000 0.000 0.247 369 V C 2.987 179.074 176.094 -0.012 0.000 1.051 369 V CA 1.896 64.185 62.300 -0.018 0.000 1.036 369 V CB -1.034 30.771 31.823 -0.031 0.000 0.654 369 V HN 0.570 nan 8.190 nan 0.000 0.451 370 A N -0.667 122.140 122.820 -0.021 0.000 2.121 370 A HA 0.184 4.504 4.320 0.000 0.000 0.218 370 A C 2.131 179.710 177.584 -0.009 0.000 1.154 370 A CA 1.480 53.508 52.037 -0.016 0.000 0.679 370 A CB -0.719 18.268 19.000 -0.022 0.000 0.795 370 A HN 1.298 nan 8.150 nan 0.000 0.458 371 G N -1.436 107.360 108.800 -0.006 0.000 2.179 371 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 371 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 371 G C 1.043 175.940 174.900 -0.005 0.000 0.977 371 G CA 0.774 45.875 45.100 0.002 0.000 0.641 371 G HN 0.556 nan 8.290 nan 0.000 0.533 372 R N -0.414 120.077 120.500 -0.014 0.000 2.075 372 R HA 0.287 4.627 4.340 0.000 0.000 0.226 372 R C 1.044 177.330 176.300 -0.023 0.000 1.114 372 R CA 1.296 57.386 56.100 -0.016 0.000 0.972 372 R CB 0.095 30.384 30.300 -0.018 0.000 0.869 372 R HN 0.486 nan 8.270 nan 0.000 0.437 373 I N 1.186 121.736 120.570 -0.033 0.000 2.595 373 I HA 0.193 4.363 4.170 0.000 0.000 0.275 373 I C -2.114 173.961 176.117 -0.070 0.000 1.092 373 I CA -1.847 59.422 61.300 -0.052 0.000 1.145 373 I CB 2.040 40.010 38.000 -0.050 0.000 1.276 373 I HN -0.150 nan 8.210 nan 0.000 0.497 374 P HA -0.070 nan 4.420 nan 0.000 0.217 374 P C 0.368 177.533 177.300 -0.226 0.000 1.150 374 P CA 0.923 63.993 63.100 -0.050 0.000 0.832 374 P CB 0.434 32.151 31.700 0.028 0.000 0.787 375 A N -1.329 121.240 122.820 -0.418 0.000 2.527 375 A HA 0.734 5.054 4.320 0.000 0.000 0.293 375 A C -1.167 176.163 177.584 -0.424 0.000 1.117 375 A CA -0.641 50.987 52.037 -0.682 0.000 0.723 375 A CB 1.090 19.225 19.000 -1.441 0.000 1.313 375 A HN -0.100 nan 8.150 nan 0.000 0.411 376 I N 0.119 120.498 120.570 -0.318 0.000 2.647 376 I HA 0.439 4.609 4.170 0.000 0.000 0.295 376 I C -1.320 174.762 176.117 -0.058 0.000 1.078 376 I CA -0.260 60.993 61.300 -0.077 0.000 1.048 376 I CB 2.077 40.187 38.000 0.184 0.000 1.239 376 I HN 0.581 nan 8.210 nan 0.000 0.421 377 F N 2.800 122.789 119.950 0.064 0.000 2.399 377 F HA 0.405 4.932 4.527 0.000 0.000 0.334 377 F C 0.984 176.629 175.800 -0.258 0.000 1.097 377 F CA -0.374 57.564 58.000 -0.103 0.000 1.076 377 F CB 1.927 40.843 39.000 -0.139 0.000 1.162 377 F HN 0.504 nan 8.300 nan 0.000 0.495 378 S N 2.675 118.018 115.700 -0.596 0.000 2.693 378 S HA 0.617 5.087 4.470 0.000 0.000 0.276 378 S C -2.753 171.563 174.600 -0.472 0.000 1.192 378 S CA -1.475 56.020 58.200 -1.175 0.000 0.994 378 S CB 1.333 63.330 63.200 -2.006 0.000 1.012 378 S HN 0.229 nan 8.310 nan 0.000 0.550 379 P HA 0.343 nan 4.420 nan 0.000 0.272 379 P C -0.746 176.356 177.300 -0.331 0.000 1.240 379 P CA -0.233 62.784 63.100 -0.138 0.000 0.791 379 P CB 0.255 32.007 31.700 0.088 0.000 0.978 380 A N 1.752 124.389 122.820 -0.304 0.000 2.332 380 A HA 0.637 4.957 4.320 0.000 0.000 0.258 380 A C -0.358 176.944 177.584 -0.470 0.000 1.087 380 A CA 0.094 51.833 52.037 -0.496 0.000 0.802 380 A CB -0.505 18.203 19.000 -0.486 0.000 1.042 380 A HN 0.557 nan 8.150 nan 0.000 0.489 381 F N -1.568 117.878 119.950 -0.841 0.000 2.685 381 F HA 0.828 5.355 4.527 0.000 0.000 0.315 381 F C -1.570 173.787 175.800 -0.739 0.000 1.126 381 F CA -1.385 56.229 58.000 -0.643 0.000 0.950 381 F CB 1.072 39.736 39.000 -0.559 0.000 1.360 381 F HN 0.467 nan 8.300 nan 0.000 0.469 382 Y N -0.823 119.400 120.300 -0.128 0.000 2.605 382 Y HA 0.469 5.019 4.550 -0.000 0.000 0.343 382 Y C 1.197 177.187 175.900 0.151 0.000 1.036 382 Y CA -0.663 57.398 58.100 -0.065 0.000 1.065 382 Y CB 1.956 40.347 38.460 -0.115 0.000 1.288 382 Y HN 0.770 nan 8.280 nan 0.000 0.481 383 T N -3.092 111.681 114.554 0.366 0.000 3.043 383 T HA 0.247 4.597 4.350 0.000 0.000 0.263 383 T C 0.324 175.189 174.700 0.276 0.000 1.094 383 T CA 0.790 63.092 62.100 0.336 0.000 1.127 383 T CB -0.247 68.854 68.868 0.388 0.000 0.905 383 T HN 0.633 nan 8.240 nan 0.000 0.490 384 S N -0.973 114.902 115.700 0.291 0.000 2.615 384 S HA 0.568 5.038 4.470 0.000 0.000 0.268 384 S C 0.233 174.966 174.600 0.221 0.000 1.146 384 S CA -0.969 57.361 58.200 0.218 0.000 0.818 384 S CB 1.849 65.129 63.200 0.133 0.000 1.111 384 S HN -0.008 nan 8.310 nan 0.000 0.465 385 R N 0.155 120.656 120.500 0.000 0.000 2.117 385 R HA 0.010 4.350 4.340 0.000 0.000 0.243 385 R C 0.355 176.307 176.300 -0.580 0.000 1.143 385 R CA 2.052 57.904 56.100 -0.413 0.000 0.968 385 R CB -0.717 29.134 30.300 -0.748 0.000 0.863 385 R HN 0.782 nan 8.270 nan 0.000 0.444 386 Y N -1.447 118.870 120.300 0.028 0.000 2.713 386 Y HA 0.425 4.975 4.550 0.000 0.000 0.269 386 Y C 0.884 176.798 175.900 0.024 0.000 1.106 386 Y CA -0.462 57.645 58.100 0.012 0.000 1.174 386 Y CB 0.816 39.264 38.460 -0.020 0.000 1.186 386 Y HN 0.110 nan 8.280 nan 0.000 0.555 387 G N -0.692 108.209 108.800 0.169 0.000 2.695 387 G HA2 0.216 4.176 3.960 0.000 0.000 0.213 387 G HA3 0.216 4.176 3.960 0.000 0.000 0.213 387 G C -0.984 173.981 174.900 0.107 0.000 1.406 387 G CA -0.534 44.606 45.100 0.066 0.000 1.049 387 G HN 0.149 nan 8.290 nan 0.000 0.573 388 Y N 0.162 120.588 120.300 0.211 0.000 2.397 388 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 388 Y C 1.069 177.015 175.900 0.077 0.000 1.213 388 Y CA 0.272 58.486 58.100 0.190 0.000 1.391 388 Y CB 0.845 39.455 38.460 0.251 0.000 1.293 388 Y HN 0.312 nan 8.280 nan 0.000 0.557 392 L N 1.083 122.219 121.223 -0.146 0.000 2.319 392 L HA 0.803 5.143 4.340 0.000 0.000 0.267 392 L C -0.028 176.874 176.870 0.054 0.000 1.011 392 L CA -0.616 54.252 54.840 0.046 0.000 0.818 392 L CB 1.659 43.831 42.059 0.189 0.000 1.316 392 L HN 0.869 nan 8.230 nan 0.000 0.432 393 R N 1.629 122.262 120.500 0.221 0.000 2.532 393 R HA 0.651 4.991 4.340 0.000 0.000 0.297 393 R C -1.716 174.793 176.300 0.347 0.000 0.984 393 R CA -0.477 55.705 56.100 0.136 0.000 0.884 393 R CB 2.186 32.464 30.300 -0.038 0.000 1.182 393 R HN 0.657 nan 8.270 nan 0.000 0.442 394 I N 3.174 123.917 120.570 0.289 0.000 2.646 394 I HA 0.430 4.600 4.170 0.000 0.000 0.299 394 I C -1.543 174.649 176.117 0.125 0.000 1.036 394 I CA -1.018 60.473 61.300 0.318 0.000 1.074 394 I CB 1.709 39.877 38.000 0.280 0.000 1.258 394 I HN 0.680 nan 8.210 nan 0.000 0.430 395 Y N 6.802 127.191 120.300 0.149 0.000 2.555 395 Y HA 0.339 4.889 4.550 -0.000 0.000 0.326 395 Y C 0.684 176.631 175.900 0.080 0.000 0.984 395 Y CA -0.626 57.535 58.100 0.103 0.000 1.298 395 Y CB 1.357 39.909 38.460 0.153 0.000 1.094 395 Y HN 0.458 nan 8.280 nan 0.000 0.500 396 L N 1.559 122.863 121.223 0.134 0.000 2.447 396 L HA -0.185 4.155 4.340 0.000 0.000 0.225 396 L C 1.096 178.017 176.870 0.085 0.000 1.148 396 L CA 1.368 56.258 54.840 0.082 0.000 0.808 396 L CB -0.015 42.014 42.059 -0.050 0.000 0.928 396 L HN 0.575 nan 8.230 nan 0.000 0.448 397 N N -0.036 118.735 118.700 0.119 0.000 2.365 397 N HA 0.242 4.982 4.740 0.000 0.000 0.257 397 N C 0.094 175.686 175.510 0.137 0.000 1.287 397 N CA 0.565 53.674 53.050 0.099 0.000 0.882 397 N CB 0.634 39.155 38.487 0.057 0.000 1.250 397 N HN 0.201 nan 8.380 nan 0.000 0.507 398 G N 0.865 109.776 108.800 0.186 0.000 2.819 398 G HA2 -0.170 3.790 3.960 0.000 0.000 0.682 398 G HA3 -0.170 3.790 3.960 0.000 0.000 0.682 398 G C -1.044 173.888 174.900 0.054 0.000 1.481 398 G CA -0.164 45.022 45.100 0.143 0.000 0.904 398 G HN 0.548 nan 8.290 nan 0.000 0.563 399 D N -0.582 119.766 120.400 -0.087 0.000 2.756 399 D HA 0.708 5.348 4.640 0.000 0.000 0.226 399 D C 1.043 177.275 176.300 -0.112 0.000 1.186 399 D CA 1.348 55.190 54.000 -0.263 0.000 0.845 399 D CB 1.249 41.507 40.800 -0.903 0.000 1.610 399 D HN 2.007 nan 8.370 nan 0.000 0.465 400 G N 1.465 110.204 108.800 -0.102 0.000 2.651 400 G HA2 -0.404 3.556 3.960 0.000 0.000 0.315 400 G HA3 -0.404 3.556 3.960 0.000 0.000 0.315 400 G C 1.258 176.138 174.900 -0.033 0.000 1.258 400 G CA 1.331 46.398 45.100 -0.055 0.000 1.002 400 G HN 1.173 nan 8.290 nan 0.000 0.551 401 T N -1.186 113.349 114.554 -0.032 0.000 3.052 401 T HA 0.257 4.607 4.350 0.000 0.000 0.270 401 T C 1.966 176.629 174.700 -0.063 0.000 1.147 401 T CA 1.724 63.799 62.100 -0.042 0.000 1.089 401 T CB -0.203 68.634 68.868 -0.051 0.000 0.875 401 T HN 1.804 nan 8.240 nan 0.000 0.541 402 G N 0.427 109.193 108.800 -0.057 0.000 3.192 402 G HA2 0.248 4.208 3.960 0.000 0.000 0.239 402 G HA3 0.248 4.208 3.960 0.000 0.000 0.239 402 G C 0.427 175.367 174.900 0.066 0.000 1.084 402 G CA -0.861 44.216 45.100 -0.039 0.000 0.784 402 G HN 0.480 nan 8.290 nan 0.000 0.540 403 R N 0.851 121.370 120.500 0.031 0.000 2.486 403 R HA 0.334 4.674 4.340 0.000 0.000 0.303 403 R C 1.638 177.978 176.300 0.067 0.000 0.958 403 R CA 1.350 57.476 56.100 0.043 0.000 1.077 403 R CB -0.257 30.055 30.300 0.019 0.000 0.921 403 R HN 0.444 nan 8.270 nan 0.000 0.406 404 G N 2.334 111.178 108.800 0.074 0.000 2.302 404 G HA2 -0.408 3.552 3.960 0.000 0.000 0.263 404 G HA3 -0.408 3.552 3.960 0.000 0.000 0.263 404 G C 0.808 175.748 174.900 0.067 0.000 0.995 404 G CA 1.132 46.269 45.100 0.062 0.000 0.622 404 G HN 0.788 nan 8.290 nan 0.000 0.538 405 T N -3.830 110.795 114.554 0.118 0.000 3.000 405 T HA 0.478 4.828 4.350 0.000 0.000 0.248 405 T C 0.856 175.569 174.700 0.021 0.000 1.034 405 T CA 1.217 63.379 62.100 0.104 0.000 1.060 405 T CB 0.470 69.464 68.868 0.210 0.000 0.983 405 T HN 0.554 nan 8.240 nan 0.000 0.482 406 H N -0.330 118.757 119.070 0.028 0.000 2.864 406 H HA 0.743 5.299 4.556 0.000 0.000 0.354 406 H C -1.374 173.994 175.328 0.067 0.000 1.208 406 H CA -1.212 54.858 56.048 0.036 0.000 1.191 406 H CB 1.185 30.964 29.762 0.029 0.000 1.889 406 H HN 0.132 nan 8.280 nan 0.000 0.574 407 L N 0.751 122.115 121.223 0.234 0.000 2.275 407 L HA 0.506 4.846 4.340 0.000 0.000 0.288 407 L C -0.657 176.347 176.870 0.223 0.000 1.046 407 L CA 0.103 55.070 54.840 0.212 0.000 0.805 407 L CB 0.904 43.088 42.059 0.210 0.000 1.193 407 L HN 0.493 nan 8.230 nan 0.000 0.426 408 S N 5.591 121.396 115.700 0.176 0.000 2.451 408 S HA 0.716 5.186 4.470 0.000 0.000 0.301 408 S C -0.966 173.606 174.600 -0.046 0.000 1.116 408 S CA -0.440 57.764 58.200 0.007 0.000 1.093 408 S CB 1.369 64.571 63.200 0.004 0.000 1.017 408 S HN 0.574 nan 8.310 nan 0.000 0.482 409 L N 4.090 125.086 121.223 -0.378 0.000 2.381 409 L HA 0.739 5.079 4.340 0.000 0.000 0.274 409 L C -1.818 174.755 176.870 -0.495 0.000 0.988 409 L CA -0.315 54.339 54.840 -0.310 0.000 0.824 409 L CB 0.662 42.403 42.059 -0.530 0.000 1.263 409 L HN 0.561 nan 8.230 nan 0.000 0.410 410 F N 3.985 124.037 119.950 0.169 0.000 2.579 410 F HA 0.543 5.070 4.527 0.000 0.000 0.324 410 F C -0.654 175.314 175.800 0.279 0.000 1.058 410 F CA -0.589 57.532 58.000 0.202 0.000 0.944 410 F CB 1.727 40.820 39.000 0.155 0.000 1.245 410 F HN 0.357 nan 8.300 nan 0.000 0.477 411 F N 1.753 121.930 119.950 0.379 0.000 2.450 411 F HA 0.786 5.313 4.527 -0.000 0.000 0.332 411 F C -1.169 174.711 175.800 0.134 0.000 1.093 411 F CA -1.058 57.114 58.000 0.287 0.000 1.003 411 F CB 1.205 40.490 39.000 0.475 0.000 1.151 411 F HN 0.130 nan 8.300 nan 0.000 0.474 412 V N 6.559 125.992 119.914 -0.801 0.000 2.531 412 V HA 0.456 4.576 4.120 0.000 0.000 0.301 412 V C -0.301 175.202 176.094 -0.984 0.000 1.034 412 V CA -0.824 61.071 62.300 -0.675 0.000 0.865 412 V CB 1.214 32.831 31.823 -0.344 0.000 0.995 412 V HN 0.732 nan 8.190 nan 0.000 0.424 416 G N 3.183 112.044 108.800 0.102 0.000 2.462 416 G HA2 0.425 4.385 3.960 0.000 0.000 0.319 416 G HA3 0.425 4.385 3.960 0.000 0.000 0.319 416 G C -2.011 172.976 174.900 0.144 0.000 1.171 416 G CA -1.549 43.648 45.100 0.161 0.000 0.920 416 G HN 0.399 nan 8.290 nan 0.000 0.499 417 P HA -0.026 nan 4.420 nan 0.000 0.219 417 P C 0.972 178.338 177.300 0.111 0.000 1.150 417 P CA 0.790 63.961 63.100 0.118 0.000 0.814 417 P CB 0.353 32.131 31.700 0.130 0.000 0.787 418 N N -0.822 117.965 118.700 0.145 0.000 2.238 418 N HA 0.020 4.760 4.740 0.000 0.000 0.222 418 N C 0.367 175.966 175.510 0.148 0.000 1.133 418 N CA 0.046 53.166 53.050 0.115 0.000 0.854 418 N CB 0.014 38.570 38.487 0.114 0.000 1.041 418 N HN 0.062 nan 8.380 nan 0.000 0.510 419 D N 2.028 122.561 120.400 0.222 0.000 2.149 419 D HA -0.154 4.486 4.640 0.000 0.000 0.194 419 D C 1.864 178.411 176.300 0.412 0.000 1.001 419 D CA 1.006 55.256 54.000 0.416 0.000 0.849 419 D CB -0.044 40.960 40.800 0.340 0.000 0.939 419 D HN 0.292 nan 8.370 nan 0.000 0.449 420 A N 0.155 123.104 122.820 0.215 0.000 2.076 420 A HA -0.113 4.207 4.320 0.000 0.000 0.220 420 A C 2.182 179.852 177.584 0.143 0.000 1.160 420 A CA 0.866 53.002 52.037 0.166 0.000 0.653 420 A CB -0.516 18.534 19.000 0.084 0.000 0.801 420 A HN 0.285 nan 8.150 nan 0.000 0.455 421 L N -0.951 120.334 121.223 0.104 0.000 2.567 421 L HA 0.241 4.581 4.340 0.000 0.000 0.225 421 L C 0.243 177.108 176.870 -0.008 0.000 1.119 421 L CA -0.253 54.609 54.840 0.037 0.000 0.871 421 L CB -0.213 41.845 42.059 -0.001 0.000 1.036 421 L HN 0.245 nan 8.230 nan 0.000 0.459 422 L N 0.596 121.812 121.223 -0.011 0.000 2.387 422 L HA 0.396 4.736 4.340 0.000 0.000 0.266 422 L C 0.463 177.177 176.870 -0.259 0.000 1.059 422 L CA -0.795 53.888 54.840 -0.261 0.000 0.801 422 L CB 0.892 42.574 42.059 -0.628 0.000 1.223 422 L HN 0.160 nan 8.230 nan 0.000 0.456 423 R N 0.551 120.860 120.500 -0.319 0.000 2.308 423 R HA 0.383 4.723 4.340 0.000 0.000 0.305 423 R C -1.881 174.210 176.300 -0.349 0.000 1.053 423 R CA -0.410 55.585 56.100 -0.175 0.000 0.957 423 R CB 0.513 30.770 30.300 -0.072 0.000 1.022 423 R HN 0.480 nan 8.270 nan 0.000 0.461 424 W N 2.435 123.841 121.300 0.178 0.000 2.864 424 W HA 0.423 5.083 4.660 -0.000 0.000 0.343 424 W C -1.664 174.935 176.519 0.134 0.000 1.109 424 W CA -1.863 55.599 57.345 0.195 0.000 1.192 424 W CB 0.962 30.530 29.460 0.180 0.000 1.426 424 W HN 0.529 nan 8.180 nan 0.000 0.529 425 P HA 0.171 nan 4.420 nan 0.000 0.274 425 P C -0.947 176.566 177.300 0.355 0.000 1.256 425 P CA -0.394 63.024 63.100 0.530 0.000 0.795 425 P CB 0.788 32.726 31.700 0.397 0.000 1.038 426 F N 1.524 121.658 119.950 0.306 0.000 2.578 426 F HA 0.062 4.589 4.527 -0.000 0.000 0.381 426 F C 0.919 176.645 175.800 -0.123 0.000 1.069 426 F CA 0.541 58.487 58.000 -0.090 0.000 1.231 426 F CB -0.092 38.981 39.000 0.122 0.000 1.086 426 F HN 0.365 nan 8.300 nan 0.000 0.564 427 N N 4.585 122.867 118.700 -0.697 0.000 2.588 427 N HA 0.077 4.817 4.740 0.000 0.000 0.298 427 N C -1.169 173.971 175.510 -0.616 0.000 1.718 427 N CA -0.423 52.331 53.050 -0.492 0.000 0.888 427 N CB 0.089 38.423 38.487 -0.255 0.000 1.389 427 N HN 0.567 nan 8.380 nan 0.000 0.491 428 Q N 1.125 120.319 119.800 -1.009 0.000 2.274 428 Q HA 0.218 4.558 4.340 0.000 0.000 0.260 428 Q C -0.475 175.318 176.000 -0.345 0.000 0.974 428 Q CA -0.349 55.069 55.803 -0.643 0.000 0.876 428 Q CB 2.368 30.661 28.738 -0.742 0.000 1.297 428 Q HN 0.196 nan 8.270 nan 0.000 0.446 429 K N 1.187 121.431 120.400 -0.259 0.000 2.401 429 K HA 0.294 4.614 4.320 0.000 0.000 0.278 429 K C -0.903 175.491 176.600 -0.343 0.000 1.018 429 K CA -0.141 55.993 56.287 -0.255 0.000 0.981 429 K CB 0.562 32.953 32.500 -0.180 0.000 0.933 429 K HN 0.325 nan 8.250 nan 0.000 0.477 430 V N 3.210 122.751 119.914 -0.622 0.000 2.604 430 V HA 0.297 4.417 4.120 0.000 0.000 0.305 430 V C -0.590 175.109 176.094 -0.659 0.000 1.043 430 V CA -0.789 61.064 62.300 -0.746 0.000 0.888 430 V CB 2.092 33.171 31.823 -1.241 0.000 0.995 430 V HN 0.866 nan 8.190 nan 0.000 0.429 431 T N 6.110 120.472 114.554 -0.319 0.000 2.812 431 T HA 0.719 5.069 4.350 0.000 0.000 0.282 431 T C -0.391 174.283 174.700 -0.044 0.000 0.990 431 T CA -0.266 61.741 62.100 -0.154 0.000 0.960 431 T CB 1.066 69.891 68.868 -0.072 0.000 0.948 431 T HN 0.358 nan 8.240 nan 0.000 0.438 435 L N 3.670 125.035 121.223 0.237 0.000 2.380 435 L HA 0.374 4.714 4.340 0.000 0.000 0.273 435 L C 0.222 177.348 176.870 0.426 0.000 1.138 435 L CA -0.277 54.686 54.840 0.205 0.000 0.832 435 L CB 0.718 42.766 42.059 -0.019 0.000 1.124 435 L HN 0.618 nan 8.230 nan 0.000 0.454 436 D N 2.850 123.588 120.400 0.565 0.000 2.317 436 D HA 0.034 4.674 4.640 0.000 0.000 0.252 436 D C 0.357 176.664 176.300 0.012 0.000 1.174 436 D CA -0.045 53.934 54.000 -0.035 0.000 0.866 436 D CB 1.247 41.895 40.800 -0.254 0.000 1.127 436 D HN 0.506 nan 8.370 nan 0.000 0.467 437 Q N 2.675 122.442 119.800 -0.056 0.000 2.431 437 Q HA 0.048 4.388 4.340 0.000 0.000 0.210 437 Q C 0.102 176.060 176.000 -0.070 0.000 0.958 437 Q CA 0.195 55.982 55.803 -0.025 0.000 0.957 437 Q CB 0.341 29.096 28.738 0.028 0.000 1.007 437 Q HN 0.311 nan 8.270 nan 0.000 0.511 438 N N 0.457 119.088 118.700 -0.115 0.000 2.291 438 N HA 0.078 4.818 4.740 0.000 0.000 0.244 438 N C -0.547 174.885 175.510 -0.131 0.000 1.216 438 N CA -0.029 52.950 53.050 -0.118 0.000 0.879 438 N CB 0.378 38.780 38.487 -0.142 0.000 1.167 438 N HN 0.276 nan 8.380 nan 0.000 0.515 439 N N 0.222 118.854 118.700 -0.114 0.000 2.666 439 N HA -0.326 4.414 4.740 0.000 0.000 0.248 439 N C 1.126 176.468 175.510 -0.281 0.000 1.118 439 N CA 0.807 53.765 53.050 -0.153 0.000 0.722 439 N CB -0.173 38.271 38.487 -0.071 0.000 1.050 439 N HN 0.480 nan 8.380 nan 0.000 0.550 440 R N 0.273 120.589 120.500 -0.308 0.000 1.371 440 R HA 0.447 4.787 4.340 0.000 0.000 0.100 440 R C 0.924 177.023 176.300 -0.336 0.000 1.357 440 R CA 1.267 57.210 56.100 -0.262 0.000 1.953 440 R CB -1.105 29.074 30.300 -0.201 0.000 0.918 440 R HN 0.402 nan 8.270 nan 0.000 0.642 441 E N 1.645 121.706 120.200 -0.231 0.000 2.130 441 E HA 0.474 4.824 4.350 0.000 0.000 0.284 441 E C -0.973 175.622 176.600 -0.007 0.000 1.018 441 E CA -0.516 55.811 56.400 -0.122 0.000 0.817 441 E CB -0.310 29.380 29.700 -0.016 0.000 1.078 441 E HN 0.681 nan 8.360 nan 0.000 0.396 442 H N 0.135 119.267 119.070 0.104 0.000 2.502 442 H HA 0.418 4.974 4.556 0.000 0.000 0.327 442 H C 0.030 175.437 175.328 0.131 0.000 1.099 442 H CA -0.995 55.157 56.048 0.174 0.000 1.323 442 H CB 1.883 31.712 29.762 0.112 0.000 1.450 442 H HN 0.438 nan 8.280 nan 0.000 0.502 443 V N 5.738 125.798 119.914 0.244 0.000 2.470 443 V HA 0.107 4.227 4.120 0.000 0.000 0.276 443 V C 0.292 176.381 176.094 -0.008 0.000 1.040 443 V CA 0.309 62.568 62.300 -0.069 0.000 1.008 443 V CB -0.264 31.329 31.823 -0.384 0.000 0.990 443 V HN 0.550 nan 8.190 nan 0.000 0.477 444 I N 4.147 124.698 120.570 -0.032 0.000 2.730 444 I HA 0.644 4.814 4.170 0.000 0.000 0.298 444 I C -1.034 175.138 176.117 0.093 0.000 1.089 444 I CA -0.505 60.859 61.300 0.106 0.000 1.041 444 I CB 2.509 40.575 38.000 0.110 0.000 1.235 444 I HN 0.511 nan 8.210 nan 0.000 0.423 445 D N 2.985 123.535 120.400 0.250 0.000 2.717 445 D HA 0.786 5.426 4.640 0.000 0.000 0.223 445 D C -1.618 174.800 176.300 0.197 0.000 1.240 445 D CA -0.127 54.013 54.000 0.232 0.000 0.801 445 D CB 2.506 43.511 40.800 0.341 0.000 1.556 445 D HN 0.734 nan 8.370 nan 0.000 0.462 446 A N 0.950 123.849 122.820 0.132 0.000 2.532 446 A HA 0.954 5.274 4.320 0.000 0.000 0.290 446 A C -1.578 176.074 177.584 0.114 0.000 1.143 446 A CA -0.672 51.368 52.037 0.004 0.000 0.728 446 A CB 1.202 20.177 19.000 -0.042 0.000 1.317 446 A HN 0.706 nan 8.150 nan 0.000 0.414 447 F N -1.892 118.067 119.950 0.015 0.000 2.719 447 F HA 0.750 5.277 4.527 -0.000 0.000 0.309 447 F C -1.033 174.740 175.800 -0.045 0.000 1.138 447 F CA -1.024 56.980 58.000 0.005 0.000 0.943 447 F CB 1.075 40.101 39.000 0.044 0.000 1.304 447 F HN 0.574 nan 8.300 nan 0.000 0.445 448 R N 1.739 122.413 120.500 0.291 0.000 2.460 448 R HA 0.585 4.925 4.340 0.000 0.000 0.303 448 R C -2.707 173.671 176.300 0.130 0.000 0.968 448 R CA -1.745 54.423 56.100 0.113 0.000 0.889 448 R CB 1.741 32.051 30.300 0.017 0.000 1.123 448 R HN 0.396 nan 8.270 nan 0.000 0.455 449 P HA -0.095 nan 4.420 nan 0.000 0.268 449 P C -0.786 176.378 177.300 -0.226 0.000 1.208 449 P CA 0.074 62.866 63.100 -0.514 0.000 0.777 449 P CB 0.495 31.584 31.700 -1.018 0.000 0.875 450 D N 1.925 122.283 120.400 -0.071 0.000 2.456 450 D HA 0.023 4.663 4.640 0.000 0.000 0.219 450 D C 1.170 177.566 176.300 0.160 0.000 1.126 450 D CA -0.385 53.670 54.000 0.091 0.000 0.890 450 D CB 0.554 41.457 40.800 0.171 0.000 1.025 450 D HN 0.095 nan 8.370 nan 0.000 0.511 451 V N 2.317 122.280 119.914 0.081 0.000 2.944 451 V HA -0.184 3.936 4.120 0.000 0.000 0.265 451 V C 1.596 177.799 176.094 0.182 0.000 1.125 451 V CA 2.217 64.598 62.300 0.135 0.000 1.145 451 V CB -1.473 30.395 31.823 0.075 0.000 0.725 451 V HN 0.629 nan 8.190 nan 0.000 0.510 452 T N -3.330 111.319 114.554 0.158 0.000 3.060 452 T HA 0.172 4.522 4.350 0.000 0.000 0.249 452 T C 1.029 175.815 174.700 0.144 0.000 1.079 452 T CA 0.635 62.814 62.100 0.132 0.000 1.013 452 T CB -0.071 68.851 68.868 0.089 0.000 0.975 452 T HN 0.545 nan 8.240 nan 0.000 0.518 453 S N 1.798 117.623 115.700 0.209 0.000 2.564 453 S HA 0.243 4.713 4.470 0.000 0.000 0.278 453 S C 1.682 176.352 174.600 0.117 0.000 1.333 453 S CA 0.005 58.308 58.200 0.171 0.000 1.048 453 S CB 0.750 64.101 63.200 0.251 0.000 0.900 453 S HN 0.573 nan 8.310 nan 0.000 0.505 454 S N 3.430 119.139 115.700 0.016 0.000 2.447 454 S HA -0.067 4.403 4.470 0.000 0.000 0.233 454 S C 1.742 176.268 174.600 -0.123 0.000 1.006 454 S CA 1.108 59.288 58.200 -0.034 0.000 0.957 454 S CB -0.463 62.703 63.200 -0.056 0.000 0.773 454 S HN 0.612 nan 8.310 nan 0.000 0.507 455 S N 0.799 116.346 115.700 -0.256 0.000 2.474 455 S HA 0.183 4.653 4.470 0.000 0.000 0.235 455 S C 0.539 174.692 174.600 -0.745 0.000 0.997 455 S CA 0.776 58.634 58.200 -0.570 0.000 0.949 455 S CB -0.375 62.317 63.200 -0.846 0.000 0.766 455 S HN 0.727 nan 8.310 nan 0.000 0.517 456 F N 0.473 120.500 119.950 0.128 0.000 2.729 456 F HA 0.340 4.867 4.527 -0.000 0.000 0.315 456 F C 0.893 176.885 175.800 0.320 0.000 1.102 456 F CA -0.626 57.525 58.000 0.252 0.000 1.204 456 F CB 0.334 39.524 39.000 0.316 0.000 1.052 456 F HN -0.053 nan 8.300 nan 0.000 0.551 457 Q N 0.951 120.900 119.800 0.248 0.000 2.316 457 Q HA 0.222 4.562 4.340 0.000 0.000 0.215 457 Q C 0.316 176.245 176.000 -0.118 0.000 1.020 457 Q CA -0.644 55.259 55.803 0.167 0.000 0.970 457 Q CB 0.632 29.396 28.738 0.043 0.000 1.187 457 Q HN 0.237 nan 8.270 nan 0.000 0.546 458 R N 1.432 121.643 120.500 -0.482 0.000 2.484 458 R HA 0.097 4.437 4.340 0.000 0.000 0.293 458 R C -2.100 173.800 176.300 -0.666 0.000 1.023 458 R CA -1.015 54.313 56.100 -1.286 0.000 1.037 458 R CB -0.142 29.395 30.300 -1.272 0.000 0.951 458 R HN 0.233 nan 8.270 nan 0.000 0.418 459 P HA -0.076 nan 4.420 nan 0.000 0.265 459 P C -0.238 176.910 177.300 -0.254 0.000 1.193 459 P CA -0.092 62.816 63.100 -0.319 0.000 0.765 459 P CB 0.991 32.546 31.700 -0.242 0.000 0.823 460 V N 1.698 121.499 119.914 -0.188 0.000 3.212 460 V HA 0.073 4.193 4.120 0.000 0.000 0.244 460 V C 0.953 176.975 176.094 -0.121 0.000 1.151 460 V CA 1.130 63.344 62.300 -0.144 0.000 1.119 460 V CB -0.262 31.489 31.823 -0.120 0.000 0.838 460 V HN 0.525 nan 8.190 nan 0.000 0.470 461 N N 0.118 118.742 118.700 -0.127 0.000 2.725 461 N HA 0.245 4.985 4.740 0.000 0.000 0.312 461 N C -0.510 174.919 175.510 -0.135 0.000 1.295 461 N CA -0.495 52.484 53.050 -0.117 0.000 0.914 461 N CB 0.600 39.020 38.487 -0.112 0.000 1.177 461 N HN 0.181 nan 8.380 nan 0.000 0.601 465 I N 1.464 121.921 120.570 -0.188 0.000 2.618 465 I HA 0.233 4.403 4.170 0.000 0.000 0.284 465 I C 1.140 177.132 176.117 -0.209 0.000 1.146 465 I CA -0.117 61.080 61.300 -0.171 0.000 1.425 465 I CB 0.419 38.322 38.000 -0.161 0.000 1.383 465 I HN 0.552 nan 8.210 nan 0.000 0.562 466 A N 5.324 128.040 122.820 -0.172 0.000 2.445 466 A HA 0.425 4.745 4.320 0.000 0.000 0.242 466 A C 0.142 177.653 177.584 -0.120 0.000 1.075 466 A CA 0.049 52.008 52.037 -0.130 0.000 0.777 466 A CB 0.591 19.537 19.000 -0.091 0.000 1.013 466 A HN 0.653 nan 8.150 nan 0.000 0.493 467 S N -0.021 115.734 115.700 0.092 0.000 2.536 467 S HA 0.776 5.246 4.470 0.000 0.000 0.271 467 S C 0.116 174.895 174.600 0.298 0.000 1.134 467 S CA 0.452 58.748 58.200 0.161 0.000 0.897 467 S CB 1.360 64.520 63.200 -0.066 0.000 1.094 467 S HN 2.222 nan 8.310 nan 0.000 0.473 468 G N 1.856 110.781 108.800 0.209 0.000 2.492 468 G HA2 0.175 4.135 3.960 0.000 0.000 0.065 468 G HA3 0.175 4.135 3.960 0.000 0.000 0.065 468 G C -1.331 173.494 174.900 -0.124 0.000 0.956 468 G CA 0.332 45.406 45.100 -0.044 0.000 1.223 468 G HN 1.031 nan 8.290 nan 0.000 0.511 469 C N 2.409 121.516 119.300 -0.320 0.000 2.437 469 C HA 0.539 4.999 4.460 0.000 0.000 0.307 469 C C -1.496 173.256 174.990 -0.396 0.000 1.093 469 C CA -0.753 58.142 59.018 -0.205 0.000 1.463 469 C CB 1.381 29.187 27.740 0.110 0.000 1.926 469 C HN 0.469 nan 8.230 nan 0.000 0.420 470 P HA -0.004 nan 4.420 nan 0.000 0.221 470 P C 0.446 177.659 177.300 -0.146 0.000 1.150 470 P CA 1.183 64.175 63.100 -0.179 0.000 0.800 470 P CB 0.199 31.883 31.700 -0.026 0.000 0.787 471 L N -2.366 118.767 121.223 -0.150 0.000 3.100 471 L HA 0.285 4.625 4.340 0.000 0.000 0.259 471 L C 1.090 177.985 176.870 0.041 0.000 1.316 471 L CA -0.438 54.244 54.840 -0.265 0.000 0.992 471 L CB -0.348 41.460 42.059 -0.418 0.000 1.390 471 L HN -0.125 nan 8.230 nan 0.000 0.550 472 F N 0.992 120.920 119.950 -0.037 0.000 2.069 472 F HA -0.133 4.394 4.527 0.000 0.000 0.298 472 F C 0.994 176.825 175.800 0.052 0.000 1.113 472 F CA 0.687 58.688 58.000 0.002 0.000 1.214 472 F CB 0.249 39.234 39.000 -0.025 0.000 0.978 472 F HN 0.311 nan 8.300 nan 0.000 0.474 473 C N 1.335 120.690 119.300 0.091 0.000 2.642 473 C HA 0.491 4.951 4.460 0.000 0.000 0.344 473 C C -2.764 172.208 174.990 -0.030 0.000 1.110 473 C CA -1.946 57.024 59.018 -0.081 0.000 1.298 473 C CB 0.835 28.466 27.740 -0.182 0.000 1.827 473 C HN 0.075 nan 8.230 nan 0.000 0.467 474 P HA -0.016 nan 4.420 nan 0.000 0.264 474 P C 0.712 177.886 177.300 -0.211 0.000 1.183 474 P CA 0.475 63.327 63.100 -0.414 0.000 0.763 474 P CB 0.735 32.249 31.700 -0.311 0.000 0.807 475 V N 3.193 122.997 119.914 -0.184 0.000 3.140 475 V HA -0.208 3.912 4.120 0.000 0.000 0.269 475 V C 1.684 177.757 176.094 -0.035 0.000 1.149 475 V CA 2.669 64.937 62.300 -0.054 0.000 1.162 475 V CB -0.986 30.822 31.823 -0.024 0.000 0.756 475 V HN 0.701 nan 8.190 nan 0.000 0.523 476 S N -0.425 115.232 115.700 -0.072 0.000 2.439 476 S HA 0.173 4.643 4.470 0.000 0.000 0.224 476 S C 1.465 176.056 174.600 -0.016 0.000 1.029 476 S CA 0.694 58.873 58.200 -0.035 0.000 0.946 476 S CB -0.376 62.796 63.200 -0.047 0.000 0.797 476 S HN 0.767 nan 8.310 nan 0.000 0.504 480 A N 0.599 123.453 122.820 0.056 0.000 1.861 480 A HA 0.402 4.722 4.320 0.000 0.000 0.214 480 A C 0.993 178.601 177.584 0.042 0.000 1.322 480 A CA 1.925 53.991 52.037 0.047 0.000 0.601 480 A CB -1.316 17.703 19.000 0.032 0.000 0.966 480 A HN 0.488 nan 8.150 nan 0.000 0.471 481 K N 2.077 122.495 120.400 0.030 0.000 2.183 481 K HA 0.468 4.788 4.320 0.000 0.000 0.272 481 K C -0.499 176.114 176.600 0.020 0.000 1.113 481 K CA -0.147 56.151 56.287 0.019 0.000 0.949 481 K CB -1.008 31.497 32.500 0.009 0.000 1.365 481 K HN 0.801 nan 8.250 nan 0.000 0.420 482 N N -1.252 117.461 118.700 0.022 0.000 2.647 482 N HA 0.223 4.963 4.740 0.000 0.000 0.266 482 N C 0.038 175.516 175.510 -0.054 0.000 1.373 482 N CA -0.210 52.852 53.050 0.019 0.000 0.807 482 N CB 1.569 40.139 38.487 0.138 0.000 1.513 482 N HN 0.233 nan 8.380 nan 0.000 0.505 483 S N -1.420 114.158 115.700 -0.202 0.000 2.597 483 S HA 0.160 4.630 4.470 0.000 0.000 0.224 483 S C 0.316 174.698 174.600 -0.363 0.000 0.955 483 S CA -0.339 57.688 58.200 -0.288 0.000 0.933 483 S CB -0.699 62.298 63.200 -0.339 0.000 0.788 483 S HN 0.569 nan 8.310 nan 0.000 0.488 484 Y N 0.966 121.248 120.300 -0.031 0.000 2.343 484 Y HA 0.353 4.903 4.550 0.000 0.000 0.294 484 Y C 0.930 176.751 175.900 -0.132 0.000 1.122 484 Y CA -0.198 57.875 58.100 -0.046 0.000 1.173 484 Y CB 0.130 38.558 38.460 -0.053 0.000 1.077 484 Y HN 0.125 nan 8.280 nan 0.000 0.542 485 V N 1.906 121.798 119.914 -0.036 0.000 2.383 485 V HA 0.462 4.582 4.120 0.000 0.000 0.275 485 V C -0.520 175.524 176.094 -0.083 0.000 1.036 485 V CA -0.559 61.624 62.300 -0.195 0.000 0.889 485 V CB 1.166 32.833 31.823 -0.259 0.000 0.985 485 V HN 0.135 nan 8.190 nan 0.000 0.459 486 R N 2.988 123.445 120.500 -0.071 0.000 2.584 486 R HA 0.465 4.805 4.340 0.000 0.000 0.276 486 R C -0.609 175.685 176.300 -0.010 0.000 1.046 486 R CA -0.385 55.705 56.100 -0.018 0.000 0.906 486 R CB 1.184 31.492 30.300 0.014 0.000 1.215 486 R HN 0.695 nan 8.270 nan 0.000 0.449 487 D N 2.497 122.899 120.400 0.004 0.000 2.751 487 D HA -0.214 4.426 4.640 0.000 0.000 0.233 487 D C -0.727 175.573 176.300 0.001 0.000 1.149 487 D CA 1.931 55.937 54.000 0.010 0.000 0.682 487 D CB -0.774 40.039 40.800 0.020 0.000 1.068 487 D HN 0.861 nan 8.370 nan 0.000 0.429 488 D N -2.066 118.339 120.400 0.008 0.000 2.699 488 D HA -0.184 4.456 4.640 0.000 0.000 0.239 488 D C -0.668 175.634 176.300 0.003 0.000 1.136 488 D CA 1.471 55.498 54.000 0.046 0.000 0.668 488 D CB -0.950 39.887 40.800 0.062 0.000 1.060 488 D HN 0.719 nan 8.370 nan 0.000 0.429 489 A N -0.221 122.526 122.820 -0.121 0.000 2.604 489 A HA 0.764 5.084 4.320 0.000 0.000 0.295 489 A C -0.407 176.926 177.584 -0.418 0.000 1.067 489 A CA -0.457 51.423 52.037 -0.261 0.000 0.683 489 A CB 1.290 20.115 19.000 -0.292 0.000 1.281 489 A HN 0.676 nan 8.150 nan 0.000 0.407 490 I N -2.495 117.744 120.570 -0.552 0.000 3.042 490 I HA 0.917 5.088 4.170 0.000 0.000 0.310 490 I C -1.606 174.143 176.117 -0.615 0.000 1.117 490 I CA -1.099 59.919 61.300 -0.469 0.000 1.003 490 I CB 2.219 39.944 38.000 -0.458 0.000 1.228 490 I HN 0.427 nan 8.210 nan 0.000 0.443 491 F N 4.033 123.910 119.950 -0.121 0.000 2.493 491 F HA 0.610 5.137 4.527 -0.000 0.000 0.329 491 F C -0.334 175.431 175.800 -0.059 0.000 1.126 491 F CA -0.718 57.220 58.000 -0.103 0.000 0.937 491 F CB 1.924 40.877 39.000 -0.077 0.000 1.146 491 F HN 0.165 nan 8.300 nan 0.000 0.442 492 I N 3.223 123.856 120.570 0.105 0.000 2.441 492 I HA 0.389 4.559 4.170 0.000 0.000 0.295 492 I C -0.453 175.757 176.117 0.155 0.000 0.994 492 I CA -0.834 60.553 61.300 0.144 0.000 1.144 492 I CB 1.878 39.998 38.000 0.201 0.000 1.314 492 I HN 0.582 nan 8.210 nan 0.000 0.445 493 K N 4.485 124.952 120.400 0.111 0.000 2.378 493 K HA 0.827 5.147 4.320 0.000 0.000 0.252 493 K C -1.375 175.271 176.600 0.077 0.000 0.931 493 K CA -0.488 55.828 56.287 0.049 0.000 0.794 493 K CB 2.409 34.897 32.500 -0.020 0.000 1.181 493 K HN 0.760 nan 8.250 nan 0.000 0.425 494 A N 4.701 127.558 122.820 0.063 0.000 2.365 494 A HA 0.711 5.031 4.320 0.000 0.000 0.318 494 A C -1.059 176.545 177.584 0.032 0.000 1.091 494 A CA -0.851 51.236 52.037 0.084 0.000 0.763 494 A CB 0.726 19.844 19.000 0.197 0.000 1.248 494 A HN 0.712 nan 8.150 nan 0.000 0.442 495 I N 2.415 123.006 120.570 0.035 0.000 2.468 495 I HA 0.303 4.473 4.170 0.000 0.000 0.285 495 I C -0.983 175.146 176.117 0.020 0.000 1.039 495 I CA -0.753 60.565 61.300 0.030 0.000 1.074 495 I CB 2.066 40.068 38.000 0.002 0.000 1.228 495 I HN 0.290 nan 8.210 nan 0.000 0.436 496 V N 4.656 124.629 119.914 0.098 0.000 2.333 496 V HA 0.137 4.257 4.120 0.000 0.000 0.274 496 V C 0.020 176.139 176.094 0.043 0.000 1.028 496 V CA -0.513 61.834 62.300 0.079 0.000 0.851 496 V CB 1.383 33.361 31.823 0.258 0.000 1.000 496 V HN 0.683 nan 8.190 nan 0.000 0.456 497 D N 3.895 124.273 120.400 -0.037 0.000 2.493 497 D HA 0.048 4.688 4.640 0.000 0.000 0.240 497 D C 0.756 177.036 176.300 -0.033 0.000 1.142 497 D CA 0.409 54.383 54.000 -0.043 0.000 0.872 497 D CB 0.787 41.536 40.800 -0.086 0.000 1.173 497 D HN 0.486 nan 8.370 nan 0.000 0.467 498 L N 2.973 124.194 121.223 -0.003 0.000 2.700 498 L HA 0.139 4.479 4.340 0.000 0.000 0.234 498 L C 0.635 177.496 176.870 -0.014 0.000 1.156 498 L CA -0.196 54.651 54.840 0.011 0.000 0.946 498 L CB -0.229 41.860 42.059 0.051 0.000 1.216 498 L HN 0.360 nan 8.230 nan 0.000 0.493 499 T N 1.106 115.637 114.554 -0.039 0.000 2.831 499 T HA 0.245 4.595 4.350 0.000 0.000 0.291 499 T C 1.231 175.899 174.700 -0.053 0.000 0.981 499 T CA 1.198 63.273 62.100 -0.042 0.000 1.174 499 T CB 0.777 69.614 68.868 -0.051 0.000 0.929 499 T HN 0.652 nan 8.240 nan 0.000 0.532 500 G N 2.734 111.513 108.800 -0.035 0.000 2.194 500 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 500 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 500 G C 0.086 174.971 174.900 -0.026 0.000 0.987 500 G CA -0.253 44.825 45.100 -0.037 0.000 0.635 500 G HN 0.628 nan 8.290 nan 0.000 0.520 501 L N 0.000 121.216 121.223 -0.012 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.843 54.840 0.005 0.000 0.813 501 L CB 0.000 42.082 42.059 0.038 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502