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 2e3k_1_D DATA FIRST_RESID 2 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXEQLK DATA SEQUENCE HCNGILKELL SKKHAAYAWP FYKPVDASAL GLHDYHDIIK HPMDLSTVKR DATA SEQUENCE KMENRDYRDA QEFAADVRLM FSNCYKYNPP DHDVVAMARK LQDVFEFRYA DATA SEQUENCE KMPD 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.308 176.300 0.014 0.000 1.140 2 M CA 0.000 55.311 55.300 0.019 0.000 0.988 2 M CB 0.000 32.609 32.600 0.016 0.000 1.302 349 Q N 0.779 120.587 119.800 0.013 0.000 2.124 349 Q HA -0.231 4.109 4.340 0.000 0.000 0.215 349 Q C 2.163 178.177 176.000 0.024 0.000 1.015 349 Q CA 2.158 57.978 55.803 0.028 0.000 0.890 349 Q CB -0.599 28.159 28.738 0.035 0.000 0.966 349 Q HN 0.387 nan 8.270 nan 0.000 0.412 350 L N 0.878 122.100 121.223 -0.002 0.000 2.141 350 L HA -0.134 4.206 4.340 0.000 0.000 0.209 350 L C 2.358 179.188 176.870 -0.068 0.000 1.094 350 L CA 1.357 56.162 54.840 -0.058 0.000 0.763 350 L CB -0.432 41.622 42.059 -0.009 0.000 0.908 350 L HN 0.153 nan 8.230 nan 0.000 0.437 351 K N -0.846 119.545 120.400 -0.016 0.000 2.015 351 K HA -0.314 4.006 4.320 0.000 0.000 0.216 351 K C 2.209 178.806 176.600 -0.005 0.000 1.052 351 K CA 2.247 58.531 56.287 -0.005 0.000 0.937 351 K CB -0.599 31.913 32.500 0.019 0.000 0.719 351 K HN 0.344 nan 8.250 nan 0.000 0.446 352 H N 0.411 119.437 119.070 -0.074 0.000 2.353 352 H HA -0.093 4.464 4.556 0.000 0.000 0.300 352 H C 2.045 177.296 175.328 -0.129 0.000 1.090 352 H CA 1.840 57.842 56.048 -0.076 0.000 1.327 352 H CB -0.232 29.493 29.762 -0.062 0.000 1.383 352 H HN 0.240 nan 8.280 nan 0.000 0.508 353 C N 0.477 119.643 119.300 -0.223 0.000 2.410 353 C HA -0.113 4.348 4.460 0.000 0.000 0.281 353 C C 2.470 177.115 174.990 -0.575 0.000 1.318 353 C CA 1.241 59.868 59.018 -0.652 0.000 1.776 353 C CB -1.148 25.960 27.740 -1.054 0.000 1.942 353 C HN 0.656 nan 8.230 nan 0.000 0.508 354 N N 0.850 119.376 118.700 -0.291 0.000 2.106 354 N HA -0.018 4.723 4.740 0.000 0.000 0.188 354 N C 1.982 177.434 175.510 -0.098 0.000 1.029 354 N CA 1.630 54.596 53.050 -0.140 0.000 0.848 354 N CB -0.594 37.850 38.487 -0.072 0.000 1.007 354 N HN 0.499 nan 8.380 nan 0.000 0.423 355 G N 0.344 109.056 108.800 -0.147 0.000 2.479 355 G HA2 -0.168 3.793 3.960 0.000 0.000 0.220 355 G HA3 -0.168 3.793 3.960 0.000 0.000 0.220 355 G C 1.404 176.240 174.900 -0.108 0.000 1.115 355 G CA 0.558 45.579 45.100 -0.130 0.000 0.757 355 G HN 0.258 nan 8.290 nan 0.000 0.560 356 I N -0.033 120.454 120.570 -0.138 0.000 2.277 356 I HA -0.015 4.155 4.170 0.000 0.000 0.243 356 I C 2.571 178.809 176.117 0.202 0.000 1.094 356 I CA 0.166 61.489 61.300 0.039 0.000 1.393 356 I CB -0.239 37.840 38.000 0.131 0.000 1.078 356 I HN 0.071 nan 8.210 nan 0.000 0.417 357 L N 1.765 123.123 121.223 0.225 0.000 1.971 357 L HA -0.289 4.052 4.340 0.000 0.000 0.215 357 L C 2.561 179.546 176.870 0.191 0.000 1.072 357 L CA 2.224 57.223 54.840 0.264 0.000 0.758 357 L CB -0.707 41.506 42.059 0.258 0.000 0.889 357 L HN 0.286 nan 8.230 nan 0.000 0.433 358 K N 0.047 120.525 120.400 0.129 0.000 2.001 358 K HA -0.313 4.007 4.320 0.000 0.000 0.214 358 K C 1.966 178.658 176.600 0.155 0.000 1.050 358 K CA 2.184 58.540 56.287 0.114 0.000 0.934 358 K CB -0.246 32.295 32.500 0.068 0.000 0.718 358 K HN 0.318 nan 8.250 nan 0.000 0.443 359 E N 0.767 121.063 120.200 0.159 0.000 2.108 359 E HA -0.224 4.127 4.350 0.000 0.000 0.203 359 E C 1.877 178.693 176.600 0.359 0.000 1.022 359 E CA 1.942 58.484 56.400 0.238 0.000 0.823 359 E CB -0.315 29.515 29.700 0.216 0.000 0.744 359 E HN 0.459 nan 8.360 nan 0.000 0.456 360 L N -0.262 121.142 121.223 0.302 0.000 2.141 360 L HA -0.070 4.270 4.340 0.000 0.000 0.209 360 L C 2.179 179.263 176.870 0.357 0.000 1.094 360 L CA 0.650 55.679 54.840 0.316 0.000 0.763 360 L CB -0.222 41.983 42.059 0.244 0.000 0.908 360 L HN 0.233 nan 8.230 nan 0.000 0.437 361 L N -0.488 120.923 121.223 0.313 0.000 2.591 361 L HA 0.048 4.388 4.340 0.000 0.000 0.228 361 L C 1.364 178.386 176.870 0.252 0.000 1.133 361 L CA -0.298 54.743 54.840 0.335 0.000 0.880 361 L CB -0.110 42.062 42.059 0.187 0.000 1.033 361 L HN 0.246 nan 8.230 nan 0.000 0.450 362 S N -0.614 115.225 115.700 0.232 0.000 2.652 362 S HA 0.169 4.640 4.470 0.000 0.000 0.270 362 S C 1.105 175.763 174.600 0.097 0.000 1.243 362 S CA -0.731 57.541 58.200 0.120 0.000 0.999 362 S CB 1.596 64.844 63.200 0.080 0.000 0.973 362 S HN 0.198 nan 8.310 nan 0.000 0.544 363 K N 1.811 122.230 120.400 0.032 0.000 2.147 363 K HA -0.035 4.286 4.320 0.000 0.000 0.205 363 K C 1.722 178.287 176.600 -0.058 0.000 1.049 363 K CA 1.411 57.708 56.287 0.017 0.000 0.936 363 K CB -0.449 32.054 32.500 0.005 0.000 0.722 363 K HN 0.659 nan 8.250 nan 0.000 0.446 364 K N 0.479 120.785 120.400 -0.157 0.000 2.442 364 K HA -0.175 4.145 4.320 0.000 0.000 0.199 364 K C 0.350 176.699 176.600 -0.419 0.000 1.044 364 K CA 1.217 57.334 56.287 -0.283 0.000 0.941 364 K CB -0.015 32.266 32.500 -0.364 0.000 0.759 364 K HN 0.445 nan 8.250 nan 0.000 0.472 365 H N -1.928 117.095 119.070 -0.079 0.000 3.233 365 H HA 0.233 4.789 4.556 0.000 0.000 0.263 365 H C 1.409 176.441 175.328 -0.493 0.000 1.168 365 H CA 0.409 56.200 56.048 -0.429 0.000 1.159 365 H CB 0.627 30.357 29.762 -0.054 0.000 1.593 365 H HN 0.200 nan 8.280 nan 0.000 0.580 366 A N 1.523 124.303 122.820 -0.065 0.000 1.958 366 A HA -0.198 4.123 4.320 0.000 0.000 0.221 366 A C 2.572 180.201 177.584 0.075 0.000 1.178 366 A CA 1.881 53.980 52.037 0.103 0.000 0.642 366 A CB -0.628 18.470 19.000 0.163 0.000 0.816 366 A HN 0.392 nan 8.150 nan 0.000 0.453 367 A N -1.009 121.765 122.820 -0.077 0.000 1.978 367 A HA -0.037 4.283 4.320 0.000 0.000 0.220 367 A C 1.833 179.516 177.584 0.166 0.000 1.170 367 A CA 1.699 53.782 52.037 0.076 0.000 0.636 367 A CB -0.665 18.392 19.000 0.095 0.000 0.810 367 A HN 1.135 nan 8.150 nan 0.000 0.448 368 Y N -4.721 115.703 120.300 0.207 0.000 2.527 368 Y HA 0.716 5.266 4.550 0.000 0.000 0.247 368 Y C 1.775 177.713 175.900 0.064 0.000 1.138 368 Y CA -0.310 57.853 58.100 0.105 0.000 1.228 368 Y CB -0.502 38.025 38.460 0.111 0.000 1.252 368 Y HN 0.115 nan 8.280 nan 0.000 0.531 369 A N 2.022 124.860 122.820 0.031 0.000 2.044 369 A HA 0.031 4.351 4.320 0.000 0.000 0.213 369 A C 1.840 179.129 177.584 -0.492 0.000 1.169 369 A CA 0.498 52.523 52.037 -0.020 0.000 0.724 369 A CB -1.191 17.811 19.000 0.003 0.000 0.840 369 A HN 0.737 nan 8.150 nan 0.000 0.463 370 W N 1.409 122.375 121.300 -0.556 0.000 2.290 370 W HA -0.185 4.476 4.660 0.000 0.000 0.311 370 W C -1.551 174.687 176.519 -0.469 0.000 1.238 370 W CA 1.864 58.839 57.345 -0.617 0.000 1.255 370 W CB -2.374 27.017 29.460 -0.114 0.000 1.145 370 W HN 0.294 nan 8.180 nan 0.000 0.506 371 P HA -0.127 nan 4.420 nan 0.000 0.228 371 P C 0.836 177.511 177.300 -1.042 0.000 1.151 371 P CA 1.472 63.812 63.100 -1.266 0.000 0.770 371 P CB -0.758 29.873 31.700 -1.782 0.000 0.786 372 F N -4.703 115.041 119.950 -0.343 0.000 2.682 372 F HA 0.205 4.733 4.527 0.001 0.000 0.308 372 F C 1.722 177.473 175.800 -0.082 0.000 1.093 372 F CA -0.313 57.552 58.000 -0.225 0.000 1.244 372 F CB -0.461 38.394 39.000 -0.242 0.000 1.052 372 F HN -0.221 nan 8.300 nan 0.000 0.573 373 Y N 0.797 121.164 120.300 0.113 0.000 2.274 373 Y HA -0.039 4.512 4.550 0.000 0.000 0.290 373 Y C 1.289 177.226 175.900 0.061 0.000 1.145 373 Y CA 0.655 58.816 58.100 0.103 0.000 1.203 373 Y CB -0.333 38.196 38.460 0.115 0.000 0.984 373 Y HN -0.112 nan 8.280 nan 0.000 0.533 374 K N -1.175 119.336 120.400 0.185 0.000 2.512 374 K HA 0.436 4.756 4.320 0.000 0.000 0.263 374 K C -3.054 173.569 176.600 0.039 0.000 0.966 374 K CA -2.798 53.553 56.287 0.106 0.000 0.851 374 K CB 1.516 34.080 32.500 0.108 0.000 1.395 374 K HN -0.393 nan 8.250 nan 0.000 0.440 375 P HA -0.034 nan 4.420 nan 0.000 0.267 375 P C -0.779 176.489 177.300 -0.053 0.000 1.201 375 P CA -0.364 62.742 63.100 0.011 0.000 0.775 375 P CB 0.375 32.101 31.700 0.044 0.000 0.854 376 V N 3.174 123.012 119.914 -0.126 0.000 2.425 376 V HA -0.055 4.065 4.120 0.000 0.000 0.276 376 V C 0.904 176.860 176.094 -0.230 0.000 1.017 376 V CA 0.614 62.720 62.300 -0.324 0.000 1.062 376 V CB -0.498 30.864 31.823 -0.767 0.000 0.997 376 V HN 0.541 nan 8.190 nan 0.000 0.476 377 D N 5.101 125.409 120.400 -0.154 0.000 2.455 377 D HA 0.231 4.872 4.640 0.000 0.000 0.234 377 D C 1.099 177.327 176.300 -0.121 0.000 1.224 377 D CA 0.359 54.313 54.000 -0.076 0.000 0.999 377 D CB 1.320 42.098 40.800 -0.036 0.000 1.072 377 D HN 0.623 nan 8.370 nan 0.000 0.514 378 A N 2.811 125.560 122.820 -0.119 0.000 1.978 378 A HA -0.159 4.161 4.320 0.000 0.000 0.220 378 A C 2.324 179.893 177.584 -0.024 0.000 1.170 378 A CA 1.227 53.181 52.037 -0.138 0.000 0.636 378 A CB -0.047 18.925 19.000 -0.047 0.000 0.810 378 A HN 0.519 nan 8.150 nan 0.000 0.448 379 S N -0.024 115.685 115.700 0.015 0.000 2.344 379 S HA -0.067 4.403 4.470 0.000 0.000 0.217 379 S C 2.210 176.819 174.600 0.015 0.000 1.033 379 S CA 1.254 59.470 58.200 0.027 0.000 1.017 379 S CB -0.577 62.639 63.200 0.027 0.000 0.941 379 S HN 0.845 nan 8.310 nan 0.000 0.430 380 A N 0.171 122.993 122.820 0.002 0.000 2.259 380 A HA 0.149 4.469 4.320 0.000 0.000 0.212 380 A C 1.531 179.115 177.584 -0.001 0.000 1.178 380 A CA 0.835 52.873 52.037 0.002 0.000 0.734 380 A CB -0.483 18.517 19.000 0.000 0.000 0.774 380 A HN 0.489 nan 8.150 nan 0.000 0.481 381 L N -2.426 118.789 121.223 -0.012 0.000 2.966 381 L HA 0.305 4.645 4.340 0.000 0.000 0.262 381 L C 1.481 178.359 176.870 0.014 0.000 1.165 381 L CA 0.388 55.222 54.840 -0.010 0.000 0.978 381 L CB 0.300 42.327 42.059 -0.054 0.000 1.337 381 L HN 0.438 nan 8.230 nan 0.000 0.563 382 G N 1.311 110.129 108.800 0.030 0.000 2.153 382 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 382 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 382 G C 0.260 175.219 174.900 0.098 0.000 0.994 382 G CA -0.011 45.127 45.100 0.062 0.000 0.698 382 G HN 0.266 nan 8.290 nan 0.000 0.521 383 L N 0.736 122.003 121.223 0.073 0.000 2.401 383 L HA 0.332 4.673 4.340 0.000 0.000 0.283 383 L C 1.671 178.654 176.870 0.189 0.000 1.151 383 L CA -0.564 54.359 54.840 0.137 0.000 0.942 383 L CB 0.189 42.228 42.059 -0.032 0.000 1.283 383 L HN 0.294 nan 8.230 nan 0.000 0.442 384 H N 2.941 122.093 119.070 0.136 0.000 2.321 384 H HA -0.181 4.375 4.556 0.000 0.000 0.300 384 H C 1.408 176.818 175.328 0.137 0.000 1.087 384 H CA 2.333 58.449 56.048 0.113 0.000 1.319 384 H CB 0.342 30.156 29.762 0.087 0.000 1.379 384 H HN 0.771 nan 8.280 nan 0.000 0.501 385 D N -1.043 119.445 120.400 0.146 0.000 2.342 385 D HA -0.083 4.557 4.640 0.000 0.000 0.221 385 D C 1.717 178.086 176.300 0.116 0.000 1.101 385 D CA -0.270 53.772 54.000 0.069 0.000 0.837 385 D CB -0.978 39.908 40.800 0.143 0.000 0.938 385 D HN 0.389 nan 8.370 nan 0.000 0.508 386 Y N 1.912 122.169 120.300 -0.071 0.000 2.014 386 Y HA -0.337 4.213 4.550 0.000 0.000 0.272 386 Y C 1.858 177.546 175.900 -0.353 0.000 1.164 386 Y CA 2.093 59.936 58.100 -0.428 0.000 1.114 386 Y CB -0.422 37.632 38.460 -0.677 0.000 0.961 386 Y HN 0.178 nan 8.280 nan 0.000 0.489 387 H N -0.331 118.632 119.070 -0.178 0.000 2.563 387 H HA -0.075 4.481 4.556 0.000 0.000 0.272 387 H C 1.308 176.509 175.328 -0.211 0.000 1.005 387 H CA 1.127 57.033 56.048 -0.237 0.000 1.171 387 H CB -0.019 29.687 29.762 -0.094 0.000 1.351 387 H HN 0.563 nan 8.280 nan 0.000 0.602 388 D N 0.097 120.448 120.400 -0.083 0.000 2.262 388 D HA 0.014 4.654 4.640 0.000 0.000 0.212 388 D C 2.200 178.443 176.300 -0.095 0.000 0.964 388 D CA 0.121 54.078 54.000 -0.072 0.000 0.875 388 D CB 0.539 41.313 40.800 -0.044 0.000 0.996 388 D HN 0.316 nan 8.370 nan 0.000 0.497 389 I N 0.959 121.464 120.570 -0.109 0.000 2.233 389 I HA -0.122 4.048 4.170 0.000 0.000 0.243 389 I C 0.617 176.624 176.117 -0.182 0.000 1.093 389 I CA 0.651 61.904 61.300 -0.080 0.000 1.380 389 I CB 0.299 38.347 38.000 0.080 0.000 1.067 389 I HN -0.110 nan 8.210 nan 0.000 0.413 390 I N 1.542 121.874 120.570 -0.397 0.000 2.307 390 I HA 0.113 4.283 4.170 0.000 0.000 0.287 390 I C 0.901 176.798 176.117 -0.368 0.000 1.054 390 I CA 0.081 61.113 61.300 -0.447 0.000 1.218 390 I CB 0.980 38.475 38.000 -0.840 0.000 1.398 390 I HN 0.003 nan 8.210 nan 0.000 0.475 391 K N 3.719 123.926 120.400 -0.322 0.000 2.186 391 K HA 0.061 4.381 4.320 0.000 0.000 0.202 391 K C 0.324 176.459 176.600 -0.775 0.000 1.052 391 K CA 1.131 57.119 56.287 -0.498 0.000 0.965 391 K CB 0.180 32.360 32.500 -0.533 0.000 0.746 391 K HN 0.453 nan 8.250 nan 0.000 0.457 392 H N 0.318 119.350 119.070 -0.064 0.000 2.530 392 H HA 0.298 4.854 4.556 0.001 0.000 0.246 392 H C -2.529 172.769 175.328 -0.049 0.000 1.346 392 H CA -2.817 53.206 56.048 -0.042 0.000 1.424 392 H CB 0.308 30.048 29.762 -0.037 0.000 1.445 392 H HN -0.010 nan 8.280 nan 0.000 0.511 393 P HA 0.076 nan 4.420 nan 0.000 0.269 393 P C 0.080 177.407 177.300 0.046 0.000 1.217 393 P CA -0.199 62.927 63.100 0.042 0.000 0.783 393 P CB 0.780 32.563 31.700 0.138 0.000 0.898 394 M N 1.700 121.310 119.600 0.017 0.000 2.562 394 M HA 0.429 4.909 4.480 0.000 0.000 0.281 394 M C -2.302 173.974 176.300 -0.039 0.000 1.195 394 M CA -0.317 54.969 55.300 -0.022 0.000 0.888 394 M CB 2.016 34.568 32.600 -0.079 0.000 1.731 394 M HN 0.546 nan 8.290 nan 0.000 0.493 395 D N 2.659 123.034 120.400 -0.041 0.000 2.653 395 D HA 0.242 4.882 4.640 0.000 0.000 0.258 395 D C -0.224 176.069 176.300 -0.012 0.000 1.252 395 D CA -0.586 53.404 54.000 -0.017 0.000 0.777 395 D CB 0.676 41.499 40.800 0.039 0.000 1.339 395 D HN 0.694 nan 8.370 nan 0.000 0.422 396 L N 0.645 121.887 121.223 0.032 0.000 2.042 396 L HA -0.235 4.105 4.340 0.000 0.000 0.210 396 L C 2.760 179.682 176.870 0.088 0.000 1.076 396 L CA 2.358 57.231 54.840 0.055 0.000 0.749 396 L CB -0.672 41.483 42.059 0.161 0.000 0.893 396 L HN 0.599 nan 8.230 nan 0.000 0.432 397 S N -1.465 114.297 115.700 0.104 0.000 2.368 397 S HA -0.170 4.300 4.470 0.000 0.000 0.224 397 S C 1.970 176.607 174.600 0.062 0.000 1.029 397 S CA 1.465 59.716 58.200 0.085 0.000 0.988 397 S CB -0.750 62.498 63.200 0.081 0.000 0.838 397 S HN 0.353 nan 8.310 nan 0.000 0.462 398 T N 2.769 117.352 114.554 0.049 0.000 2.635 398 T HA -0.095 4.255 4.350 0.000 0.000 0.267 398 T C 1.893 176.623 174.700 0.049 0.000 1.040 398 T CA 1.783 63.904 62.100 0.035 0.000 1.156 398 T CB -0.867 68.016 68.868 0.024 0.000 0.863 398 T HN 0.316 nan 8.240 nan 0.000 0.430 399 V N 1.646 121.599 119.914 0.065 0.000 2.469 399 V HA -0.171 3.949 4.120 0.000 0.000 0.251 399 V C 2.365 178.580 176.094 0.202 0.000 1.064 399 V CA 1.624 64.014 62.300 0.150 0.000 1.066 399 V CB -0.596 31.259 31.823 0.053 0.000 0.667 399 V HN 0.463 nan 8.190 nan 0.000 0.461 400 K N 0.286 120.767 120.400 0.136 0.000 2.366 400 K HA -0.102 4.219 4.320 0.000 0.000 0.198 400 K C 2.311 178.960 176.600 0.082 0.000 1.044 400 K CA 0.687 57.052 56.287 0.129 0.000 0.973 400 K CB 0.033 32.595 32.500 0.103 0.000 0.767 400 K HN 0.484 nan 8.250 nan 0.000 0.475 401 R N 0.618 121.149 120.500 0.052 0.000 2.112 401 R HA 0.001 4.342 4.340 0.000 0.000 0.216 401 R C 1.469 177.757 176.300 -0.020 0.000 1.080 401 R CA 0.748 56.857 56.100 0.015 0.000 0.996 401 R CB 0.065 30.369 30.300 0.006 0.000 0.902 401 R HN -0.009 nan 8.270 nan 0.000 0.449 402 K N 0.316 120.685 120.400 -0.050 0.000 2.057 402 K HA -0.135 4.186 4.320 0.000 0.000 0.206 402 K C 2.080 178.569 176.600 -0.185 0.000 1.050 402 K CA 1.544 57.701 56.287 -0.216 0.000 0.935 402 K CB -0.197 32.050 32.500 -0.422 0.000 0.715 402 K HN 0.068 nan 8.250 nan 0.000 0.439 403 M N 2.032 121.667 119.600 0.059 0.000 2.180 403 M HA -0.215 4.265 4.480 0.000 0.000 0.260 403 M C 1.647 177.982 176.300 0.058 0.000 1.071 403 M CA 1.817 57.216 55.300 0.165 0.000 1.096 403 M CB -0.358 32.385 32.600 0.238 0.000 1.276 403 M HN 0.072 nan 8.290 nan 0.000 0.426 404 E N -0.573 119.653 120.200 0.043 0.000 2.169 404 E HA -0.248 4.102 4.350 0.000 0.000 0.202 404 E C 0.863 177.460 176.600 -0.003 0.000 1.016 404 E CA 1.650 58.061 56.400 0.019 0.000 0.817 404 E CB -0.568 29.143 29.700 0.018 0.000 0.736 404 E HN 0.596 nan 8.360 nan 0.000 0.462 405 N N 0.303 118.987 118.700 -0.027 0.000 2.346 405 N HA 0.053 4.793 4.740 0.000 0.000 0.225 405 N C -0.722 174.755 175.510 -0.056 0.000 1.144 405 N CA -0.072 52.953 53.050 -0.042 0.000 0.837 405 N CB 0.450 38.904 38.487 -0.055 0.000 1.069 405 N HN 0.008 nan 8.380 nan 0.000 0.487 406 R N -0.503 119.975 120.500 -0.037 0.000 3.722 406 R HA -0.223 4.117 4.340 0.000 0.000 0.284 406 R C -0.086 176.175 176.300 -0.066 0.000 1.165 406 R CA 0.493 56.578 56.100 -0.023 0.000 0.779 406 R CB -2.220 28.074 30.300 -0.009 0.000 1.179 406 R HN 0.378 nan 8.270 nan 0.000 0.491 407 D N -0.401 119.893 120.400 -0.176 0.000 2.264 407 D HA -0.050 4.590 4.640 0.000 0.000 0.208 407 D C 0.238 176.371 176.300 -0.277 0.000 0.966 407 D CA 0.953 54.792 54.000 -0.268 0.000 0.864 407 D CB 0.087 40.656 40.800 -0.385 0.000 0.933 407 D HN 0.295 nan 8.370 nan 0.000 0.499 408 Y N -0.456 119.872 120.300 0.046 0.000 2.376 408 Y HA 0.378 4.928 4.550 0.000 0.000 0.325 408 Y C 1.634 177.562 175.900 0.046 0.000 1.199 408 Y CA -0.571 57.564 58.100 0.058 0.000 1.206 408 Y CB 0.960 39.484 38.460 0.106 0.000 1.229 408 Y HN -0.364 nan 8.280 nan 0.000 0.480 409 R N 0.231 120.860 120.500 0.215 0.000 2.265 409 R HA 0.116 4.456 4.340 0.000 0.000 0.194 409 R C -0.832 175.544 176.300 0.126 0.000 0.931 409 R CA 0.753 56.931 56.100 0.130 0.000 1.032 409 R CB 0.293 30.650 30.300 0.094 0.000 0.980 409 R HN 0.960 nan 8.270 nan 0.000 0.497 410 D N -3.858 116.636 120.400 0.158 0.000 2.738 410 D HA 0.187 4.827 4.640 0.000 0.000 0.308 410 D C -0.129 176.249 176.300 0.130 0.000 1.311 410 D CA -0.423 53.650 54.000 0.121 0.000 0.799 410 D CB 0.285 41.145 40.800 0.098 0.000 1.332 410 D HN -0.174 nan 8.370 nan 0.000 0.441 411 A N -0.731 122.173 122.820 0.141 0.000 1.968 411 A HA -0.121 4.199 4.320 0.000 0.000 0.217 411 A C 1.899 179.635 177.584 0.253 0.000 1.169 411 A CA 1.448 53.615 52.037 0.217 0.000 0.638 411 A CB -0.789 18.380 19.000 0.281 0.000 0.812 411 A HN 0.551 nan 8.150 nan 0.000 0.446 412 Q N -0.471 119.451 119.800 0.203 0.000 2.167 412 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 412 Q C 1.906 177.926 176.000 0.033 0.000 0.970 412 Q CA 1.407 57.307 55.803 0.163 0.000 0.855 412 Q CB -0.081 28.739 28.738 0.138 0.000 0.911 412 Q HN 0.730 nan 8.270 nan 0.000 0.438 413 E N 0.036 120.249 120.200 0.021 0.000 2.047 413 E HA -0.192 4.158 4.350 0.000 0.000 0.191 413 E C 1.776 178.146 176.600 -0.382 0.000 0.987 413 E CA 0.865 57.241 56.400 -0.039 0.000 0.799 413 E CB -0.246 29.553 29.700 0.165 0.000 0.752 413 E HN 0.270 nan 8.360 nan 0.000 0.449 414 F N 2.122 121.624 119.950 -0.746 0.000 2.043 414 F HA -0.280 4.248 4.527 0.001 0.000 0.297 414 F C 2.370 177.815 175.800 -0.592 0.000 1.121 414 F CA 1.895 59.304 58.000 -0.984 0.000 1.199 414 F CB -0.516 38.164 39.000 -0.533 0.000 0.968 414 F HN -0.047 nan 8.300 nan 0.000 0.478 415 A N 0.195 122.785 122.820 -0.384 0.000 1.978 415 A HA -0.099 4.221 4.320 0.000 0.000 0.220 415 A C 2.335 179.654 177.584 -0.440 0.000 1.170 415 A CA 1.925 53.682 52.037 -0.466 0.000 0.636 415 A CB -1.569 17.152 19.000 -0.466 0.000 0.810 415 A HN 0.603 nan 8.150 nan 0.000 0.448 416 A N -0.693 121.936 122.820 -0.319 0.000 1.970 416 A HA -0.056 4.264 4.320 0.000 0.000 0.216 416 A C 1.792 179.205 177.584 -0.284 0.000 1.170 416 A CA 1.578 53.485 52.037 -0.217 0.000 0.645 416 A CB -0.322 18.614 19.000 -0.108 0.000 0.816 416 A HN 0.420 nan 8.150 nan 0.000 0.447 417 D N -0.157 120.014 120.400 -0.382 0.000 2.103 417 D HA -0.075 4.565 4.640 0.000 0.000 0.199 417 D C 2.122 178.109 176.300 -0.522 0.000 0.978 417 D CA 1.362 55.160 54.000 -0.337 0.000 0.829 417 D CB -0.283 40.387 40.800 -0.217 0.000 0.981 417 D HN 0.171 nan 8.370 nan 0.000 0.464 418 V N 1.301 120.718 119.914 -0.827 0.000 2.392 418 V HA -0.243 3.877 4.120 0.000 0.000 0.249 418 V C 2.427 177.974 176.094 -0.911 0.000 1.059 418 V CA 1.583 63.236 62.300 -1.079 0.000 1.051 418 V CB -0.410 30.429 31.823 -1.641 0.000 0.658 418 V HN 0.159 nan 8.190 nan 0.000 0.455 419 R N -0.690 119.461 120.500 -0.582 0.000 2.073 419 R HA -0.064 4.276 4.340 0.000 0.000 0.229 419 R C 2.271 178.471 176.300 -0.166 0.000 1.120 419 R CA 1.190 57.160 56.100 -0.216 0.000 0.967 419 R CB -0.566 29.692 30.300 -0.070 0.000 0.862 419 R HN 0.387 nan 8.270 nan 0.000 0.436 420 L N 1.497 122.593 121.223 -0.213 0.000 2.013 420 L HA -0.236 4.105 4.340 0.000 0.000 0.212 420 L C 2.355 179.111 176.870 -0.190 0.000 1.073 420 L CA 1.792 56.542 54.840 -0.150 0.000 0.753 420 L CB -0.537 41.445 42.059 -0.128 0.000 0.890 420 L HN 0.181 nan 8.230 nan 0.000 0.432 421 M N -1.742 117.652 119.600 -0.343 0.000 2.073 421 M HA -0.302 4.179 4.480 0.000 0.000 0.258 421 M C 2.161 178.225 176.300 -0.393 0.000 1.070 421 M CA 2.247 57.310 55.300 -0.395 0.000 1.103 421 M CB -0.272 31.962 32.600 -0.610 0.000 1.321 421 M HN 0.260 nan 8.290 nan 0.000 0.405 422 F N 0.324 120.057 119.950 -0.362 0.000 2.146 422 F HA -0.117 4.411 4.527 0.000 0.000 0.298 422 F C 2.691 178.157 175.800 -0.557 0.000 1.096 422 F CA 1.459 59.144 58.000 -0.526 0.000 1.275 422 F CB -1.301 37.475 39.000 -0.373 0.000 1.008 422 F HN 0.215 nan 8.300 nan 0.000 0.480 423 S N 0.384 116.069 115.700 -0.025 0.000 2.356 423 S HA -0.190 4.280 4.470 0.000 0.000 0.223 423 S C 1.838 176.449 174.600 0.018 0.000 1.032 423 S CA 1.292 59.541 58.200 0.083 0.000 1.005 423 S CB -0.539 62.717 63.200 0.094 0.000 0.867 423 S HN 0.355 nan 8.310 nan 0.000 0.449 424 N N 1.277 119.960 118.700 -0.028 0.000 2.060 424 N HA -0.170 4.570 4.740 0.000 0.000 0.195 424 N C 1.967 177.498 175.510 0.035 0.000 1.028 424 N CA 1.394 54.438 53.050 -0.011 0.000 0.861 424 N CB -1.230 37.239 38.487 -0.029 0.000 1.029 424 N HN 0.484 nan 8.380 nan 0.000 0.428 425 C N 0.659 119.935 119.300 -0.040 0.000 2.436 425 C HA -0.141 4.319 4.460 0.000 0.000 0.277 425 C C 2.473 177.467 174.990 0.006 0.000 1.241 425 C CA 0.491 59.499 59.018 -0.017 0.000 1.721 425 C CB -1.424 26.317 27.740 0.002 0.000 2.043 425 C HN 0.415 nan 8.230 nan 0.000 0.472 426 Y N 1.571 121.949 120.300 0.131 0.000 2.165 426 Y HA -0.155 4.396 4.550 0.000 0.000 0.286 426 Y C 2.520 178.464 175.900 0.072 0.000 1.155 426 Y CA 1.923 60.073 58.100 0.083 0.000 1.164 426 Y CB -1.138 37.356 38.460 0.057 0.000 0.978 426 Y HN 0.465 nan 8.280 nan 0.000 0.513 427 K N -0.825 119.694 120.400 0.198 0.000 2.002 427 K HA -0.252 4.069 4.320 0.000 0.000 0.209 427 K C 2.163 178.841 176.600 0.130 0.000 1.048 427 K CA 1.612 57.981 56.287 0.136 0.000 0.930 427 K CB -0.620 31.936 32.500 0.094 0.000 0.714 427 K HN 0.287 nan 8.250 nan 0.000 0.438 428 Y N 1.618 121.932 120.300 0.024 0.000 2.263 428 Y HA 0.005 4.556 4.550 0.000 0.000 0.292 428 Y C 0.283 176.199 175.900 0.026 0.000 1.130 428 Y CA 0.872 58.988 58.100 0.025 0.000 1.179 428 Y CB 0.197 38.704 38.460 0.078 0.000 0.998 428 Y HN 0.075 nan 8.280 nan 0.000 0.532 429 N N 1.389 120.112 118.700 0.040 0.000 2.487 429 N HA 0.232 4.973 4.740 0.000 0.000 0.292 429 N C -2.679 172.835 175.510 0.007 0.000 1.108 429 N CA -1.446 51.575 53.050 -0.048 0.000 0.956 429 N CB 0.821 39.294 38.487 -0.023 0.000 1.176 429 N HN -0.012 nan 8.380 nan 0.000 0.484 430 P HA 0.149 nan 4.420 nan 0.000 0.272 430 P C -1.724 175.635 177.300 0.097 0.000 1.223 430 P CA -1.010 62.119 63.100 0.048 0.000 0.784 430 P CB 0.211 31.944 31.700 0.056 0.000 0.923 431 P HA -0.155 nan 4.420 nan 0.000 0.231 431 P C 0.313 177.654 177.300 0.068 0.000 1.158 431 P CA 1.352 64.489 63.100 0.062 0.000 0.763 431 P CB 0.074 31.788 31.700 0.024 0.000 0.805 432 D N -3.403 117.044 120.400 0.079 0.000 2.469 432 D HA -0.045 4.596 4.640 0.000 0.000 0.213 432 D C 0.666 177.010 176.300 0.074 0.000 1.135 432 D CA -0.254 53.781 54.000 0.058 0.000 0.834 432 D CB -0.878 39.939 40.800 0.029 0.000 1.009 432 D HN 0.152 nan 8.370 nan 0.000 0.507 433 H N 1.816 120.910 119.070 0.040 0.000 2.790 433 H HA 0.016 4.572 4.556 0.000 0.000 0.358 433 H C 0.450 175.810 175.328 0.054 0.000 1.103 433 H CA 0.452 56.527 56.048 0.045 0.000 1.426 433 H CB 1.432 31.222 29.762 0.047 0.000 1.424 433 H HN -0.155 nan 8.280 nan 0.000 0.599 434 D N 3.637 123.991 120.400 -0.078 0.000 2.092 434 D HA -0.189 4.451 4.640 0.000 0.000 0.193 434 D C 2.259 178.699 176.300 0.233 0.000 0.994 434 D CA 1.082 55.136 54.000 0.090 0.000 0.828 434 D CB -0.362 40.437 40.800 -0.003 0.000 0.963 434 D HN 0.380 nan 8.370 nan 0.000 0.450 435 V N 0.673 120.810 119.914 0.372 0.000 2.428 435 V HA -0.261 3.859 4.120 0.000 0.000 0.255 435 V C 2.303 178.506 176.094 0.181 0.000 1.080 435 V CA 1.454 63.823 62.300 0.114 0.000 1.083 435 V CB -0.216 31.561 31.823 -0.076 0.000 0.665 435 V HN 0.038 nan 8.190 nan 0.000 0.461 436 V N -0.162 119.894 119.914 0.237 0.000 2.379 436 V HA -0.118 4.003 4.120 0.000 0.000 0.245 436 V C 2.645 178.867 176.094 0.213 0.000 1.044 436 V CA 1.902 64.354 62.300 0.254 0.000 1.036 436 V CB -0.827 31.156 31.823 0.267 0.000 0.664 436 V HN 0.646 nan 8.190 nan 0.000 0.453 437 A N -0.890 122.019 122.820 0.148 0.000 2.016 437 A HA -0.092 4.228 4.320 0.000 0.000 0.217 437 A C 2.184 179.809 177.584 0.068 0.000 1.162 437 A CA 1.405 53.492 52.037 0.084 0.000 0.662 437 A CB -0.380 18.655 19.000 0.058 0.000 0.812 437 A HN 0.488 nan 8.150 nan 0.000 0.450 438 M N -0.493 119.181 119.600 0.122 0.000 2.132 438 M HA -0.106 4.374 4.480 0.000 0.000 0.263 438 M C 2.558 178.946 176.300 0.147 0.000 1.065 438 M CA 1.372 56.769 55.300 0.162 0.000 1.122 438 M CB -0.414 32.298 32.600 0.186 0.000 1.365 438 M HN 0.457 nan 8.290 nan 0.000 0.411 439 A N 0.761 123.691 122.820 0.183 0.000 1.865 439 A HA -0.192 4.129 4.320 0.000 0.000 0.217 439 A C 2.149 179.599 177.584 -0.225 0.000 1.191 439 A CA 1.795 53.827 52.037 -0.009 0.000 0.623 439 A CB -0.718 18.296 19.000 0.023 0.000 0.826 439 A HN 0.420 nan 8.150 nan 0.000 0.444 440 R N -0.388 120.097 120.500 -0.025 0.000 2.091 440 R HA -0.142 4.198 4.340 0.000 0.000 0.238 440 R C 2.289 178.448 176.300 -0.235 0.000 1.136 440 R CA 1.803 57.833 56.100 -0.117 0.000 0.959 440 R CB -0.283 29.981 30.300 -0.061 0.000 0.856 440 R HN 0.507 nan 8.270 nan 0.000 0.437 441 K N 0.249 120.495 120.400 -0.257 0.000 2.057 441 K HA -0.124 4.196 4.320 0.000 0.000 0.206 441 K C 2.047 178.357 176.600 -0.484 0.000 1.050 441 K CA 0.899 56.925 56.287 -0.436 0.000 0.935 441 K CB -0.151 31.955 32.500 -0.656 0.000 0.715 441 K HN 0.049 nan 8.250 nan 0.000 0.439 442 L N 1.564 122.594 121.223 -0.322 0.000 2.156 442 L HA -0.150 4.191 4.340 0.000 0.000 0.208 442 L C 2.423 179.204 176.870 -0.148 0.000 1.095 442 L CA 1.539 56.328 54.840 -0.086 0.000 0.770 442 L CB -0.303 41.853 42.059 0.162 0.000 0.914 442 L HN 0.142 nan 8.230 nan 0.000 0.439 443 Q N -0.765 118.698 119.800 -0.562 0.000 2.124 443 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 443 Q C 1.614 177.528 176.000 -0.142 0.000 0.977 443 Q CA 1.938 57.323 55.803 -0.696 0.000 0.850 443 Q CB -0.023 28.073 28.738 -1.070 0.000 0.901 443 Q HN 0.540 nan 8.270 nan 0.000 0.429 444 D N -0.515 119.793 120.400 -0.155 0.000 2.178 444 D HA -0.122 4.518 4.640 0.000 0.000 0.202 444 D C 1.896 178.219 176.300 0.038 0.000 0.974 444 D CA 1.068 55.035 54.000 -0.055 0.000 0.841 444 D CB 0.115 40.856 40.800 -0.099 0.000 0.953 444 D HN 0.190 nan 8.370 nan 0.000 0.478 445 V N 1.271 121.195 119.914 0.016 0.000 2.261 445 V HA -0.234 3.887 4.120 0.000 0.000 0.246 445 V C 2.221 178.426 176.094 0.185 0.000 1.047 445 V CA 1.329 63.686 62.300 0.095 0.000 1.015 445 V CB -0.777 30.989 31.823 -0.094 0.000 0.642 445 V HN 0.061 nan 8.190 nan 0.000 0.446 446 F N 1.732 121.742 119.950 0.100 0.000 2.043 446 F HA -0.212 4.315 4.527 0.001 0.000 0.297 446 F C 2.542 178.453 175.800 0.184 0.000 1.121 446 F CA 2.205 60.297 58.000 0.154 0.000 1.199 446 F CB -0.446 38.678 39.000 0.207 0.000 0.968 446 F HN 0.136 nan 8.300 nan 0.000 0.478 447 E N -0.072 120.041 120.200 -0.145 0.000 2.110 447 E HA -0.243 4.107 4.350 0.000 0.000 0.193 447 E C 2.161 178.723 176.600 -0.064 0.000 0.988 447 E CA 1.556 57.851 56.400 -0.176 0.000 0.804 447 E CB -0.984 28.743 29.700 0.046 0.000 0.745 447 E HN 0.589 nan 8.360 nan 0.000 0.458 448 F N 2.147 122.043 119.950 -0.090 0.000 2.113 448 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 448 F C 2.218 177.997 175.800 -0.034 0.000 1.103 448 F CA 1.274 59.245 58.000 -0.048 0.000 1.248 448 F CB -0.066 38.922 39.000 -0.020 0.000 0.999 448 F HN -0.190 nan 8.300 nan 0.000 0.475 449 R N -0.406 119.871 120.500 -0.372 0.000 2.073 449 R HA -0.201 4.139 4.340 0.000 0.000 0.234 449 R C 2.192 178.389 176.300 -0.171 0.000 1.134 449 R CA 1.698 57.565 56.100 -0.389 0.000 0.952 449 R CB -1.713 28.503 30.300 -0.139 0.000 0.850 449 R HN 0.455 nan 8.270 nan 0.000 0.433 450 Y N 1.258 121.321 120.300 -0.395 0.000 2.165 450 Y HA -0.219 4.331 4.550 0.001 0.000 0.286 450 Y C 2.131 177.907 175.900 -0.207 0.000 1.155 450 Y CA 1.418 59.316 58.100 -0.337 0.000 1.164 450 Y CB -0.493 37.523 38.460 -0.740 0.000 0.978 450 Y HN 0.093 nan 8.280 nan 0.000 0.513 451 A N -0.375 122.270 122.820 -0.291 0.000 2.014 451 A HA -0.054 4.266 4.320 0.000 0.000 0.218 451 A C 1.825 179.248 177.584 -0.269 0.000 1.163 451 A CA 1.093 52.950 52.037 -0.299 0.000 0.652 451 A CB -0.285 18.628 19.000 -0.146 0.000 0.808 451 A HN 0.202 nan 8.150 nan 0.000 0.449 452 K N -0.210 120.018 120.400 -0.287 0.000 2.504 452 K HA 0.170 4.490 4.320 0.000 0.000 0.199 452 K C 0.344 176.752 176.600 -0.321 0.000 1.028 452 K CA -0.072 56.051 56.287 -0.273 0.000 1.164 452 K CB -0.394 31.886 32.500 -0.366 0.000 0.877 452 K HN 0.651 nan 8.250 nan 0.000 0.508 453 M N 2.979 122.362 119.600 -0.362 0.000 2.266 453 M HA 0.157 4.637 4.480 0.000 0.000 0.340 453 M C -2.258 173.764 176.300 -0.463 0.000 1.486 453 M CA -1.501 53.446 55.300 -0.589 0.000 1.209 453 M CB 0.420 32.861 32.600 -0.264 0.000 1.714 453 M HN -0.229 nan 8.290 nan 0.000 0.459 454 P HA 0.135 nan 4.420 nan 0.000 0.260 454 P C -0.860 176.313 177.300 -0.211 0.000 1.172 454 P CA 0.609 63.541 63.100 -0.280 0.000 0.760 454 P CB 0.107 31.662 31.700 -0.243 0.000 0.773 455 D N 0.000 120.308 120.400 -0.153 0.000 6.856 455 D HA 0.000 4.640 4.640 0.000 0.000 0.175 455 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 455 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683