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_B DATA FIRST_RESID 1 DATA SEQUENCE HMXXXXXXXX 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 XXXXXXXEQL DATA SEQUENCE KHCNGILKEL LSKKHAAYAW PFYKPVDASA LGLHDYHDII KHPMDLSTVK DATA SEQUENCE RKMENRDYRD AQEFAADVRL MFSNCYKYNP PDHDVVAMAR KLQDVFEFRY DATA SEQUENCE AKMPD 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.333 175.328 0.008 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 1 H CB 0.000 29.753 29.762 -0.016 0.000 1.292 349 Q N 1.569 121.364 119.800 -0.008 0.000 2.045 349 Q HA -0.103 4.238 4.340 0.002 0.000 0.206 349 Q C 2.477 178.489 176.000 0.020 0.000 0.991 349 Q CA 1.489 57.288 55.803 -0.007 0.000 0.851 349 Q CB -0.252 28.478 28.738 -0.015 0.000 0.911 349 Q HN 0.287 nan 8.270 nan 0.000 0.418 350 L N 0.950 122.175 121.223 0.004 0.000 2.043 350 L HA -0.229 4.112 4.340 0.002 0.000 0.212 350 L C 2.741 179.576 176.870 -0.058 0.000 1.075 350 L CA 1.299 56.121 54.840 -0.030 0.000 0.752 350 L CB -0.622 41.444 42.059 0.011 0.000 0.891 350 L HN 0.223 nan 8.230 nan 0.000 0.432 351 K N -0.192 120.199 120.400 -0.015 0.000 2.097 351 K HA -0.266 4.055 4.320 0.002 0.000 0.206 351 K C 2.068 178.661 176.600 -0.012 0.000 1.049 351 K CA 1.867 58.146 56.287 -0.014 0.000 0.933 351 K CB -0.226 32.278 32.500 0.007 0.000 0.717 351 K HN 0.379 nan 8.250 nan 0.000 0.442 352 H N 0.125 119.148 119.070 -0.079 0.000 2.293 352 H HA -0.103 4.454 4.556 0.002 0.000 0.300 352 H C 2.182 177.448 175.328 -0.104 0.000 1.082 352 H CA 2.548 58.552 56.048 -0.074 0.000 1.308 352 H CB -0.432 29.282 29.762 -0.079 0.000 1.375 352 H HN 0.237 nan 8.280 nan 0.000 0.495 353 C N 0.607 119.811 119.300 -0.161 0.000 2.403 353 C HA -0.162 4.299 4.460 0.002 0.000 0.277 353 C C 2.676 177.348 174.990 -0.529 0.000 1.248 353 C CA 1.474 60.191 59.018 -0.502 0.000 1.762 353 C CB -1.218 25.968 27.740 -0.923 0.000 2.014 353 C HN 0.703 nan 8.230 nan 0.000 0.486 354 N N 0.887 119.399 118.700 -0.313 0.000 2.142 354 N HA -0.046 4.695 4.740 0.002 0.000 0.186 354 N C 1.868 177.326 175.510 -0.087 0.000 1.023 354 N CA 1.829 54.783 53.050 -0.159 0.000 0.852 354 N CB -0.564 37.868 38.487 -0.091 0.000 0.998 354 N HN 0.458 nan 8.380 nan 0.000 0.424 355 G N 0.574 109.302 108.800 -0.120 0.000 2.440 355 G HA2 -0.187 3.775 3.960 0.002 0.000 0.218 355 G HA3 -0.187 3.775 3.960 0.002 0.000 0.218 355 G C 1.650 176.512 174.900 -0.063 0.000 1.154 355 G CA 0.798 45.838 45.100 -0.099 0.000 0.767 355 G HN 0.369 nan 8.290 nan 0.000 0.552 356 I N -0.138 120.375 120.570 -0.095 0.000 2.179 356 I HA -0.135 4.036 4.170 0.002 0.000 0.242 356 I C 2.569 178.809 176.117 0.205 0.000 1.088 356 I CA 0.579 61.928 61.300 0.081 0.000 1.357 356 I CB -0.187 37.946 38.000 0.222 0.000 1.051 356 I HN 0.155 nan 8.210 nan 0.000 0.409 357 L N 0.742 122.092 121.223 0.213 0.000 2.017 357 L HA -0.203 4.139 4.340 0.002 0.000 0.208 357 L C 2.383 179.350 176.870 0.162 0.000 1.073 357 L CA 1.910 56.905 54.840 0.258 0.000 0.745 357 L CB -0.743 41.471 42.059 0.258 0.000 0.894 357 L HN 0.023 nan 8.230 nan 0.000 0.432 358 K N 0.358 120.820 120.400 0.104 0.000 2.001 358 K HA -0.262 4.060 4.320 0.002 0.000 0.214 358 K C 2.155 178.828 176.600 0.121 0.000 1.050 358 K CA 2.021 58.357 56.287 0.082 0.000 0.934 358 K CB -0.622 31.909 32.500 0.052 0.000 0.718 358 K HN 0.526 nan 8.250 nan 0.000 0.443 359 E N 0.087 120.372 120.200 0.143 0.000 2.086 359 E HA -0.212 4.140 4.350 0.002 0.000 0.200 359 E C 2.056 178.848 176.600 0.319 0.000 1.012 359 E CA 1.526 58.056 56.400 0.216 0.000 0.812 359 E CB -0.158 29.675 29.700 0.222 0.000 0.743 359 E HN 0.274 nan 8.360 nan 0.000 0.453 360 L N 0.203 121.584 121.223 0.263 0.000 2.187 360 L HA -0.178 4.163 4.340 0.002 0.000 0.213 360 L C 2.051 179.089 176.870 0.279 0.000 1.100 360 L CA 0.713 55.709 54.840 0.261 0.000 0.765 360 L CB -0.170 42.031 42.059 0.237 0.000 0.904 360 L HN 0.243 nan 8.230 nan 0.000 0.437 361 L N -0.967 120.371 121.223 0.191 0.000 2.628 361 L HA 0.108 4.449 4.340 0.002 0.000 0.229 361 L C 1.187 178.154 176.870 0.161 0.000 1.137 361 L CA -0.351 54.545 54.840 0.092 0.000 0.909 361 L CB 0.018 42.023 42.059 -0.089 0.000 1.137 361 L HN 0.173 nan 8.230 nan 0.000 0.470 362 S N -1.408 114.415 115.700 0.205 0.000 2.632 362 S HA 0.255 4.726 4.470 0.002 0.000 0.271 362 S C 1.248 175.927 174.600 0.132 0.000 1.260 362 S CA -0.834 57.455 58.200 0.147 0.000 1.010 362 S CB 1.445 64.709 63.200 0.108 0.000 0.965 362 S HN -0.015 nan 8.310 nan 0.000 0.534 363 K N 1.863 122.315 120.400 0.088 0.000 2.059 363 K HA -0.197 4.124 4.320 0.002 0.000 0.212 363 K C 1.916 178.472 176.600 -0.073 0.000 1.050 363 K CA 1.839 58.153 56.287 0.045 0.000 0.927 363 K CB -0.854 31.667 32.500 0.035 0.000 0.714 363 K HN 0.802 nan 8.250 nan 0.000 0.447 364 K N 0.361 120.683 120.400 -0.130 0.000 2.184 364 K HA -0.223 4.098 4.320 0.002 0.000 0.210 364 K C 1.331 177.640 176.600 -0.486 0.000 1.048 364 K CA 1.736 57.839 56.287 -0.306 0.000 0.931 364 K CB -0.072 32.184 32.500 -0.407 0.000 0.718 364 K HN 0.374 nan 8.250 nan 0.000 0.465 365 H N -1.851 117.131 119.070 -0.146 0.000 2.542 365 H HA 0.216 4.773 4.556 0.002 0.000 0.283 365 H C 1.330 176.273 175.328 -0.641 0.000 1.059 365 H CA 0.508 56.290 56.048 -0.442 0.000 1.162 365 H CB 0.685 30.318 29.762 -0.214 0.000 1.539 365 H HN 0.269 nan 8.280 nan 0.000 0.543 366 A N 1.210 123.792 122.820 -0.396 0.000 2.076 366 A HA -0.085 4.236 4.320 0.002 0.000 0.220 366 A C 2.572 179.547 177.584 -1.015 0.000 1.160 366 A CA 1.268 52.882 52.037 -0.705 0.000 0.653 366 A CB -0.414 18.196 19.000 -0.650 0.000 0.801 366 A HN 0.393 nan 8.150 nan 0.000 0.455 367 A N -0.859 121.515 122.820 -0.745 0.000 2.024 367 A HA -0.039 4.282 4.320 0.002 0.000 0.220 367 A C 1.650 179.050 177.584 -0.307 0.000 1.164 367 A CA 1.648 53.380 52.037 -0.509 0.000 0.643 367 A CB -0.641 18.233 19.000 -0.210 0.000 0.806 367 A HN 1.114 nan 8.150 nan 0.000 0.451 368 Y N -5.479 114.768 120.300 -0.087 0.000 2.672 368 Y HA 0.713 5.264 4.550 0.002 0.000 0.252 368 Y C 1.504 177.526 175.900 0.204 0.000 1.132 368 Y CA -0.229 57.905 58.100 0.057 0.000 1.228 368 Y CB -0.398 38.126 38.460 0.107 0.000 1.310 368 Y HN 0.105 nan 8.280 nan 0.000 0.549 369 A N -0.238 122.579 122.820 -0.006 0.000 2.085 369 A HA 0.115 4.436 4.320 0.002 0.000 0.208 369 A C 1.253 178.915 177.584 0.129 0.000 1.191 369 A CA 0.142 52.353 52.037 0.290 0.000 0.799 369 A CB -0.642 18.542 19.000 0.306 0.000 0.877 369 A HN 0.447 nan 8.150 nan 0.000 0.473 370 W N 1.020 122.063 121.300 -0.427 0.000 2.290 370 W HA -0.128 4.533 4.660 0.002 0.000 0.318 370 W C -0.809 175.435 176.519 -0.459 0.000 1.248 370 W CA 1.956 58.867 57.345 -0.722 0.000 1.263 370 W CB -2.233 26.929 29.460 -0.497 0.000 1.147 370 W HN 0.287 nan 8.180 nan 0.000 0.494 371 P HA -0.189 nan 4.420 nan 0.000 0.220 371 P C 1.037 177.923 177.300 -0.690 0.000 1.144 371 P CA 1.681 64.436 63.100 -0.575 0.000 0.800 371 P CB -0.474 30.662 31.700 -0.939 0.000 0.772 372 F N -5.014 115.024 119.950 0.148 0.000 2.664 372 F HA 0.169 4.697 4.527 0.002 0.000 0.303 372 F C 1.702 177.653 175.800 0.251 0.000 1.092 372 F CA -0.281 57.810 58.000 0.153 0.000 1.305 372 F CB -0.412 38.666 39.000 0.130 0.000 1.054 372 F HN -0.147 nan 8.300 nan 0.000 0.565 373 Y N 1.738 122.116 120.300 0.130 0.000 2.220 373 Y HA -0.044 4.507 4.550 0.002 0.000 0.291 373 Y C 1.261 177.194 175.900 0.055 0.000 1.129 373 Y CA 0.443 58.608 58.100 0.108 0.000 1.161 373 Y CB -0.401 38.109 38.460 0.084 0.000 0.997 373 Y HN 0.074 nan 8.280 nan 0.000 0.522 374 K N -0.874 119.634 120.400 0.180 0.000 2.433 374 K HA 0.515 4.836 4.320 0.002 0.000 0.252 374 K C -3.197 173.433 176.600 0.050 0.000 1.015 374 K CA -2.197 54.140 56.287 0.084 0.000 0.860 374 K CB 1.797 34.327 32.500 0.050 0.000 1.359 374 K HN -0.353 nan 8.250 nan 0.000 0.452 375 P HA -0.023 nan 4.420 nan 0.000 0.268 375 P C -0.498 176.773 177.300 -0.050 0.000 1.208 375 P CA -0.489 62.621 63.100 0.018 0.000 0.777 375 P CB 0.425 32.146 31.700 0.036 0.000 0.875 376 V N 2.590 122.427 119.914 -0.129 0.000 2.673 376 V HA -0.053 4.068 4.120 0.002 0.000 0.303 376 V C 1.079 177.014 176.094 -0.266 0.000 1.046 376 V CA 0.722 62.841 62.300 -0.301 0.000 1.126 376 V CB -0.041 31.352 31.823 -0.717 0.000 0.934 376 V HN 0.561 nan 8.190 nan 0.000 0.487 377 D N 3.856 124.136 120.400 -0.200 0.000 2.639 377 D HA 0.341 4.982 4.640 0.002 0.000 0.233 377 D C 1.092 177.322 176.300 -0.117 0.000 1.161 377 D CA 0.196 54.131 54.000 -0.108 0.000 1.003 377 D CB 0.986 41.747 40.800 -0.065 0.000 1.034 377 D HN 0.669 nan 8.370 nan 0.000 0.514 378 A N 1.628 124.351 122.820 -0.162 0.000 2.076 378 A HA -0.165 4.156 4.320 0.002 0.000 0.220 378 A C 2.269 179.883 177.584 0.050 0.000 1.160 378 A CA 1.248 53.211 52.037 -0.123 0.000 0.653 378 A CB 0.029 18.925 19.000 -0.174 0.000 0.801 378 A HN 0.442 nan 8.150 nan 0.000 0.455 379 S N 0.020 115.765 115.700 0.075 0.000 2.336 379 S HA 0.029 4.500 4.470 0.002 0.000 0.214 379 S C 1.790 176.422 174.600 0.054 0.000 1.032 379 S CA 0.949 59.191 58.200 0.070 0.000 1.001 379 S CB -0.490 62.736 63.200 0.043 0.000 0.953 379 S HN 0.825 nan 8.310 nan 0.000 0.430 380 A N 0.505 123.339 122.820 0.023 0.000 2.478 380 A HA 0.454 4.775 4.320 0.002 0.000 0.239 380 A C 0.679 178.271 177.584 0.014 0.000 1.480 380 A CA 0.356 52.402 52.037 0.015 0.000 1.308 380 A CB -0.830 18.168 19.000 -0.004 0.000 0.899 380 A HN 0.521 nan 8.150 nan 0.000 0.600 381 L N -1.982 119.263 121.223 0.036 0.000 4.639 381 L HA 0.153 4.494 4.340 0.002 0.000 0.462 381 L C 1.169 178.071 176.870 0.053 0.000 1.019 381 L CA 0.129 54.985 54.840 0.027 0.000 1.733 381 L CB -0.185 41.869 42.059 -0.007 0.000 1.673 381 L HN 0.575 nan 8.230 nan 0.000 0.613 382 G N 1.981 110.860 108.800 0.130 0.000 2.356 382 G HA2 -0.288 3.673 3.960 0.002 0.000 0.296 382 G HA3 -0.288 3.673 3.960 0.002 0.000 0.296 382 G C 0.188 175.056 174.900 -0.053 0.000 1.022 382 G CA 0.400 45.596 45.100 0.158 0.000 0.961 382 G HN 0.321 nan 8.290 nan 0.000 0.510 383 L N 0.356 121.674 121.223 0.158 0.000 2.923 383 L HA 0.286 4.627 4.340 0.002 0.000 0.231 383 L C 1.680 178.699 176.870 0.248 0.000 1.300 383 L CA -0.594 54.332 54.840 0.142 0.000 1.184 383 L CB -0.372 41.743 42.059 0.093 0.000 1.511 383 L HN 0.442 nan 8.230 nan 0.000 0.448 384 H N -0.407 118.726 119.070 0.104 0.000 2.518 384 H HA -0.153 4.404 4.556 0.002 0.000 0.289 384 H C 1.419 176.811 175.328 0.108 0.000 1.051 384 H CA 0.919 57.025 56.048 0.097 0.000 1.280 384 H CB 0.330 30.136 29.762 0.073 0.000 1.380 384 H HN 0.634 nan 8.280 nan 0.000 0.566 385 D N 0.251 120.792 120.400 0.235 0.000 2.289 385 D HA -0.178 4.464 4.640 0.002 0.000 0.207 385 D C 1.879 178.264 176.300 0.141 0.000 0.966 385 D CA 0.290 54.411 54.000 0.201 0.000 0.868 385 D CB -0.686 40.254 40.800 0.234 0.000 0.943 385 D HN 0.375 nan 8.370 nan 0.000 0.514 386 Y N 2.101 122.337 120.300 -0.107 0.000 2.030 386 Y HA -0.296 4.255 4.550 0.002 0.000 0.274 386 Y C 2.449 178.113 175.900 -0.393 0.000 1.153 386 Y CA 2.227 60.020 58.100 -0.512 0.000 1.115 386 Y CB -0.567 37.443 38.460 -0.749 0.000 0.969 386 Y HN 0.072 nan 8.280 nan 0.000 0.488 387 H N -0.265 118.800 119.070 -0.008 0.000 2.489 387 H HA -0.115 4.442 4.556 0.002 0.000 0.293 387 H C 1.499 176.764 175.328 -0.106 0.000 1.066 387 H CA 1.440 57.435 56.048 -0.088 0.000 1.305 387 H CB -0.357 29.403 29.762 -0.003 0.000 1.386 387 H HN 0.523 nan 8.280 nan 0.000 0.551 388 D N 0.790 121.209 120.400 0.033 0.000 2.084 388 D HA -0.087 4.554 4.640 0.002 0.000 0.196 388 D C 2.318 178.599 176.300 -0.032 0.000 0.985 388 D CA 0.690 54.700 54.000 0.016 0.000 0.826 388 D CB -0.453 40.377 40.800 0.051 0.000 0.978 388 D HN 0.334 nan 8.370 nan 0.000 0.456 389 I N 0.395 120.930 120.570 -0.060 0.000 2.353 389 I HA -0.084 4.087 4.170 0.002 0.000 0.248 389 I C 0.479 176.494 176.117 -0.169 0.000 1.119 389 I CA 0.542 61.807 61.300 -0.058 0.000 1.417 389 I CB 0.149 38.190 38.000 0.069 0.000 1.078 389 I HN -0.061 nan 8.210 nan 0.000 0.421 390 I N 2.085 122.413 120.570 -0.402 0.000 2.310 390 I HA 0.058 4.229 4.170 0.002 0.000 0.287 390 I C 1.286 177.236 176.117 -0.279 0.000 1.073 390 I CA 0.168 61.194 61.300 -0.457 0.000 1.216 390 I CB 0.778 38.167 38.000 -1.018 0.000 1.415 390 I HN 0.185 nan 8.210 nan 0.000 0.480 391 K N 5.110 125.419 120.400 -0.152 0.000 2.097 391 K HA -0.058 4.263 4.320 0.002 0.000 0.205 391 K C 0.231 176.592 176.600 -0.399 0.000 1.050 391 K CA 1.278 57.464 56.287 -0.169 0.000 0.938 391 K CB 0.331 32.820 32.500 -0.018 0.000 0.718 391 K HN 0.511 nan 8.250 nan 0.000 0.442 392 H N 1.026 120.067 119.070 -0.048 0.000 2.448 392 H HA 0.274 4.831 4.556 0.002 0.000 0.237 392 H C -2.576 172.739 175.328 -0.021 0.000 1.391 392 H CA -2.211 53.823 56.048 -0.023 0.000 1.477 392 H CB 1.221 30.969 29.762 -0.023 0.000 1.520 392 H HN 0.145 nan 8.280 nan 0.000 0.502 393 P HA -0.028 nan 4.420 nan 0.000 0.264 393 P C 0.076 177.426 177.300 0.083 0.000 1.183 393 P CA 0.158 63.315 63.100 0.094 0.000 0.763 393 P CB 0.670 32.478 31.700 0.180 0.000 0.807 394 M N 2.950 122.585 119.600 0.059 0.000 2.531 394 M HA 0.494 4.975 4.480 0.002 0.000 0.286 394 M C -1.839 174.467 176.300 0.011 0.000 1.232 394 M CA -0.550 54.757 55.300 0.013 0.000 0.877 394 M CB 2.140 34.711 32.600 -0.048 0.000 1.726 394 M HN 0.492 nan 8.290 nan 0.000 0.463 395 D N 2.413 122.812 120.400 -0.001 0.000 2.694 395 D HA 0.203 4.844 4.640 0.002 0.000 0.260 395 D C -0.268 176.038 176.300 0.011 0.000 1.250 395 D CA -0.529 53.489 54.000 0.031 0.000 0.763 395 D CB 0.647 41.496 40.800 0.081 0.000 1.311 395 D HN 0.649 nan 8.370 nan 0.000 0.420 396 L N 0.699 121.948 121.223 0.045 0.000 2.131 396 L HA -0.181 4.160 4.340 0.002 0.000 0.210 396 L C 2.692 179.578 176.870 0.026 0.000 1.092 396 L CA 1.956 56.811 54.840 0.025 0.000 0.759 396 L CB -0.555 41.546 42.059 0.069 0.000 0.903 396 L HN 0.572 nan 8.230 nan 0.000 0.435 397 S N -1.554 114.162 115.700 0.028 0.000 2.382 397 S HA -0.180 4.291 4.470 0.002 0.000 0.228 397 S C 1.947 176.560 174.600 0.023 0.000 1.027 397 S CA 1.604 59.810 58.200 0.010 0.000 0.991 397 S CB -0.733 62.474 63.200 0.012 0.000 0.823 397 S HN 0.350 nan 8.310 nan 0.000 0.469 398 T N 2.215 116.786 114.554 0.028 0.000 2.746 398 T HA 0.001 4.352 4.350 0.002 0.000 0.267 398 T C 1.890 176.618 174.700 0.047 0.000 1.039 398 T CA 1.395 63.510 62.100 0.026 0.000 1.142 398 T CB -0.585 68.298 68.868 0.024 0.000 0.866 398 T HN 0.284 nan 8.240 nan 0.000 0.444 399 V N 1.527 121.491 119.914 0.082 0.000 2.407 399 V HA -0.159 3.962 4.120 0.002 0.000 0.248 399 V C 2.519 178.761 176.094 0.248 0.000 1.055 399 V CA 1.571 63.992 62.300 0.202 0.000 1.049 399 V CB -0.492 31.404 31.823 0.122 0.000 0.662 399 V HN 0.436 nan 8.190 nan 0.000 0.455 400 K N -0.120 120.367 120.400 0.146 0.000 2.025 400 K HA -0.172 4.149 4.320 0.002 0.000 0.207 400 K C 2.436 179.081 176.600 0.075 0.000 1.049 400 K CA 1.261 57.618 56.287 0.117 0.000 0.933 400 K CB -0.118 32.417 32.500 0.057 0.000 0.714 400 K HN 0.326 nan 8.250 nan 0.000 0.438 401 R N 0.829 121.353 120.500 0.039 0.000 2.115 401 R HA -0.185 4.156 4.340 0.002 0.000 0.239 401 R C 2.333 178.625 176.300 -0.015 0.000 1.133 401 R CA 2.259 58.363 56.100 0.007 0.000 0.935 401 R CB -0.307 29.988 30.300 -0.008 0.000 0.853 401 R HN 0.215 nan 8.270 nan 0.000 0.433 402 K N -0.187 120.179 120.400 -0.056 0.000 2.147 402 K HA -0.147 4.174 4.320 0.002 0.000 0.205 402 K C 2.016 178.537 176.600 -0.132 0.000 1.049 402 K CA 1.254 57.412 56.287 -0.215 0.000 0.936 402 K CB -0.163 32.018 32.500 -0.531 0.000 0.722 402 K HN 0.034 nan 8.250 nan 0.000 0.446 403 M N 1.641 121.303 119.600 0.103 0.000 2.117 403 M HA -0.140 4.342 4.480 0.002 0.000 0.262 403 M C 1.359 177.713 176.300 0.090 0.000 1.065 403 M CA 1.766 57.198 55.300 0.219 0.000 1.114 403 M CB -0.013 32.740 32.600 0.255 0.000 1.361 403 M HN 0.045 nan 8.290 nan 0.000 0.408 404 E N -1.130 119.100 120.200 0.050 0.000 2.299 404 E HA -0.016 4.335 4.350 0.002 0.000 0.193 404 E C 0.955 177.561 176.600 0.010 0.000 0.998 404 E CA 0.624 57.040 56.400 0.027 0.000 0.851 404 E CB -0.087 29.626 29.700 0.020 0.000 0.795 404 E HN 0.664 nan 8.360 nan 0.000 0.492 405 N N 0.406 119.104 118.700 -0.004 0.000 2.280 405 N HA 0.124 4.865 4.740 0.002 0.000 0.192 405 N C -0.508 174.991 175.510 -0.019 0.000 1.109 405 N CA -0.139 52.901 53.050 -0.017 0.000 0.855 405 N CB 0.405 38.871 38.487 -0.035 0.000 0.974 405 N HN -0.056 nan 8.380 nan 0.000 0.482 406 R N 0.396 120.894 120.500 -0.003 0.000 3.641 406 R HA -0.148 4.193 4.340 0.002 0.000 0.286 406 R C -0.784 175.512 176.300 -0.006 0.000 1.153 406 R CA 0.462 56.574 56.100 0.019 0.000 0.775 406 R CB -1.664 28.649 30.300 0.021 0.000 1.215 406 R HN 0.357 nan 8.270 nan 0.000 0.474 407 D N -0.372 119.973 120.400 -0.092 0.000 2.363 407 D HA -0.041 4.601 4.640 0.002 0.000 0.226 407 D C 0.076 176.292 176.300 -0.139 0.000 1.020 407 D CA 1.009 54.921 54.000 -0.146 0.000 0.892 407 D CB 0.036 40.696 40.800 -0.233 0.000 0.900 407 D HN 0.258 nan 8.370 nan 0.000 0.531 408 Y N 0.795 121.131 120.300 0.060 0.000 2.326 408 Y HA 0.222 4.774 4.550 0.002 0.000 0.337 408 Y C 1.643 177.581 175.900 0.063 0.000 1.023 408 Y CA -0.812 57.336 58.100 0.080 0.000 1.143 408 Y CB 0.997 39.537 38.460 0.133 0.000 1.183 408 Y HN -0.339 nan 8.280 nan 0.000 0.485 409 R N 1.395 122.024 120.500 0.216 0.000 2.090 409 R HA -0.037 4.304 4.340 0.002 0.000 0.228 409 R C -0.456 175.919 176.300 0.126 0.000 1.110 409 R CA 1.270 57.448 56.100 0.131 0.000 0.973 409 R CB -0.366 29.995 30.300 0.101 0.000 0.869 409 R HN 0.931 nan 8.270 nan 0.000 0.440 410 D N -4.145 116.349 120.400 0.156 0.000 2.713 410 D HA 0.259 4.900 4.640 0.002 0.000 0.306 410 D C 0.058 176.446 176.300 0.147 0.000 1.299 410 D CA -0.135 53.940 54.000 0.125 0.000 0.823 410 D CB 0.127 40.986 40.800 0.097 0.000 1.353 410 D HN -0.154 nan 8.370 nan 0.000 0.447 411 A N -0.631 122.277 122.820 0.146 0.000 1.933 411 A HA -0.172 4.150 4.320 0.002 0.000 0.218 411 A C 1.866 179.648 177.584 0.331 0.000 1.175 411 A CA 1.811 53.990 52.037 0.237 0.000 0.628 411 A CB -0.905 18.215 19.000 0.201 0.000 0.814 411 A HN 0.522 nan 8.150 nan 0.000 0.444 412 Q N 0.109 120.050 119.800 0.235 0.000 2.084 412 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 412 Q C 1.875 177.938 176.000 0.105 0.000 0.978 412 Q CA 1.898 57.817 55.803 0.194 0.000 0.844 412 Q CB -0.282 28.542 28.738 0.143 0.000 0.898 412 Q HN 0.794 nan 8.270 nan 0.000 0.426 413 E N -0.287 119.978 120.200 0.108 0.000 2.077 413 E HA -0.186 4.165 4.350 0.002 0.000 0.193 413 E C 1.681 178.220 176.600 -0.101 0.000 0.989 413 E CA 0.932 57.394 56.400 0.104 0.000 0.800 413 E CB -0.247 29.622 29.700 0.281 0.000 0.746 413 E HN 0.312 nan 8.360 nan 0.000 0.452 414 F N 1.756 121.367 119.950 -0.566 0.000 2.126 414 F HA -0.228 4.301 4.527 0.002 0.000 0.299 414 F C 2.195 177.747 175.800 -0.414 0.000 1.096 414 F CA 1.593 59.028 58.000 -0.943 0.000 1.255 414 F CB -0.318 38.287 39.000 -0.659 0.000 0.997 414 F HN -0.060 nan 8.300 nan 0.000 0.479 415 A N 0.310 122.955 122.820 -0.293 0.000 1.930 415 A HA 0.037 4.358 4.320 0.002 0.000 0.217 415 A C 2.409 179.762 177.584 -0.384 0.000 1.175 415 A CA 1.495 53.284 52.037 -0.412 0.000 0.627 415 A CB -1.507 17.192 19.000 -0.503 0.000 0.815 415 A HN 0.525 nan 8.150 nan 0.000 0.443 416 A N 0.118 122.797 122.820 -0.235 0.000 1.902 416 A HA -0.192 4.130 4.320 0.002 0.000 0.217 416 A C 1.811 179.272 177.584 -0.205 0.000 1.181 416 A CA 1.965 53.905 52.037 -0.162 0.000 0.623 416 A CB -0.611 18.349 19.000 -0.068 0.000 0.818 416 A HN 0.426 nan 8.150 nan 0.000 0.443 417 D N -0.376 119.890 120.400 -0.223 0.000 2.117 417 D HA -0.106 4.535 4.640 0.002 0.000 0.197 417 D C 2.030 178.081 176.300 -0.416 0.000 0.987 417 D CA 1.418 55.288 54.000 -0.218 0.000 0.829 417 D CB -0.351 40.418 40.800 -0.053 0.000 0.961 417 D HN 0.185 nan 8.370 nan 0.000 0.460 418 V N 0.489 119.991 119.914 -0.687 0.000 2.407 418 V HA -0.196 3.926 4.120 0.002 0.000 0.248 418 V C 2.351 177.946 176.094 -0.831 0.000 1.055 418 V CA 1.525 63.246 62.300 -0.966 0.000 1.049 418 V CB -0.290 30.617 31.823 -1.528 0.000 0.662 418 V HN 0.119 nan 8.190 nan 0.000 0.455 419 R N -0.747 119.446 120.500 -0.512 0.000 2.153 419 R HA -0.010 4.332 4.340 0.002 0.000 0.218 419 R C 2.143 178.356 176.300 -0.145 0.000 1.072 419 R CA 0.830 56.815 56.100 -0.193 0.000 0.990 419 R CB -0.327 29.928 30.300 -0.074 0.000 0.889 419 R HN 0.409 nan 8.270 nan 0.000 0.452 420 L N 0.916 122.019 121.223 -0.200 0.000 2.027 420 L HA -0.123 4.219 4.340 0.002 0.000 0.206 420 L C 2.152 178.920 176.870 -0.171 0.000 1.074 420 L CA 1.720 56.480 54.840 -0.134 0.000 0.745 420 L CB -0.489 41.504 42.059 -0.109 0.000 0.898 420 L HN 0.158 nan 8.230 nan 0.000 0.433 421 M N -1.357 118.062 119.600 -0.302 0.000 2.073 421 M HA -0.296 4.186 4.480 0.002 0.000 0.258 421 M C 2.173 178.249 176.300 -0.374 0.000 1.070 421 M CA 2.252 57.346 55.300 -0.344 0.000 1.103 421 M CB -0.276 32.020 32.600 -0.506 0.000 1.321 421 M HN 0.287 nan 8.290 nan 0.000 0.405 422 F N 0.236 119.958 119.950 -0.379 0.000 2.102 422 F HA -0.151 4.377 4.527 0.002 0.000 0.298 422 F C 2.786 178.169 175.800 -0.695 0.000 1.105 422 F CA 1.541 59.173 58.000 -0.614 0.000 1.239 422 F CB -1.455 37.267 39.000 -0.464 0.000 0.991 422 F HN 0.195 nan 8.300 nan 0.000 0.474 423 S N 0.285 115.951 115.700 -0.057 0.000 2.359 423 S HA -0.205 4.266 4.470 0.002 0.000 0.224 423 S C 1.909 176.532 174.600 0.037 0.000 1.035 423 S CA 1.418 59.673 58.200 0.092 0.000 1.018 423 S CB -0.484 62.779 63.200 0.104 0.000 0.876 423 S HN 0.368 nan 8.310 nan 0.000 0.448 424 N N 0.752 119.445 118.700 -0.011 0.000 2.149 424 N HA -0.125 4.616 4.740 0.002 0.000 0.188 424 N C 1.935 177.502 175.510 0.096 0.000 1.019 424 N CA 1.133 54.197 53.050 0.024 0.000 0.857 424 N CB -0.928 37.560 38.487 0.002 0.000 0.997 424 N HN 0.467 nan 8.380 nan 0.000 0.426 425 C N 0.574 119.896 119.300 0.036 0.000 2.446 425 C HA -0.076 4.386 4.460 0.002 0.000 0.277 425 C C 2.407 177.498 174.990 0.168 0.000 1.275 425 C CA 0.228 59.328 59.018 0.137 0.000 1.727 425 C CB -1.352 26.471 27.740 0.138 0.000 2.010 425 C HN 0.349 nan 8.230 nan 0.000 0.486 426 Y N 1.530 121.934 120.300 0.172 0.000 2.181 426 Y HA -0.105 4.446 4.550 0.002 0.000 0.288 426 Y C 2.533 178.482 175.900 0.082 0.000 1.146 426 Y CA 1.885 60.049 58.100 0.107 0.000 1.164 426 Y CB -0.977 37.529 38.460 0.077 0.000 0.982 426 Y HN 0.442 nan 8.280 nan 0.000 0.515 427 K N -1.028 119.514 120.400 0.236 0.000 2.031 427 K HA -0.211 4.110 4.320 0.002 0.000 0.205 427 K C 2.087 178.778 176.600 0.152 0.000 1.049 427 K CA 1.299 57.681 56.287 0.159 0.000 0.939 427 K CB -0.518 32.056 32.500 0.122 0.000 0.717 427 K HN 0.255 nan 8.250 nan 0.000 0.438 428 Y N 1.417 121.744 120.300 0.046 0.000 2.420 428 Y HA 0.121 4.672 4.550 0.002 0.000 0.292 428 Y C 0.019 175.934 175.900 0.026 0.000 1.119 428 Y CA 0.419 58.542 58.100 0.037 0.000 1.229 428 Y CB 0.313 38.825 38.460 0.086 0.000 1.026 428 Y HN 0.030 nan 8.280 nan 0.000 0.554 429 N N 1.297 119.987 118.700 -0.016 0.000 2.456 429 N HA 0.240 4.981 4.740 0.002 0.000 0.296 429 N C -2.779 172.616 175.510 -0.192 0.000 1.102 429 N CA -1.544 51.404 53.050 -0.170 0.000 0.924 429 N CB 1.098 39.598 38.487 0.022 0.000 1.186 429 N HN -0.084 nan 8.380 nan 0.000 0.492 430 P HA 0.090 nan 4.420 nan 0.000 0.268 430 P C -1.683 175.581 177.300 -0.060 0.000 1.204 430 P CA -0.848 62.109 63.100 -0.238 0.000 0.768 430 P CB 0.309 31.804 31.700 -0.342 0.000 0.842 431 P HA -0.198 nan 4.420 nan 0.000 0.221 431 P C 0.650 177.999 177.300 0.081 0.000 1.145 431 P CA 1.458 64.586 63.100 0.046 0.000 0.795 431 P CB -0.093 31.613 31.700 0.011 0.000 0.775 432 D N -2.397 118.065 120.400 0.103 0.000 2.355 432 D HA -0.103 4.538 4.640 0.002 0.000 0.218 432 D C 0.500 176.911 176.300 0.186 0.000 1.004 432 D CA 0.042 54.117 54.000 0.126 0.000 0.880 432 D CB -0.805 40.061 40.800 0.110 0.000 0.911 432 D HN 0.308 nan 8.370 nan 0.000 0.528 433 H N 1.272 120.369 119.070 0.044 0.000 2.764 433 H HA -0.003 4.555 4.556 0.002 0.000 0.341 433 H C 0.444 175.815 175.328 0.070 0.000 1.072 433 H CA -0.548 55.531 56.048 0.051 0.000 1.444 433 H CB 1.444 31.239 29.762 0.055 0.000 1.458 433 H HN -0.064 nan 8.280 nan 0.000 0.572 434 D N 2.738 123.179 120.400 0.068 0.000 2.190 434 D HA -0.163 4.478 4.640 0.002 0.000 0.200 434 D C 2.040 178.418 176.300 0.130 0.000 0.992 434 D CA 0.594 54.636 54.000 0.069 0.000 0.854 434 D CB 0.004 40.812 40.800 0.013 0.000 0.936 434 D HN 0.279 nan 8.370 nan 0.000 0.462 435 V N 0.018 120.029 119.914 0.162 0.000 2.427 435 V HA -0.188 3.933 4.120 0.002 0.000 0.248 435 V C 2.254 178.539 176.094 0.318 0.000 1.051 435 V CA 1.082 63.503 62.300 0.200 0.000 1.048 435 V CB -0.043 31.872 31.823 0.153 0.000 0.666 435 V HN 0.044 nan 8.190 nan 0.000 0.456 436 V N 0.337 120.431 119.914 0.300 0.000 2.358 436 V HA -0.192 3.929 4.120 0.002 0.000 0.246 436 V C 2.734 179.002 176.094 0.290 0.000 1.047 436 V CA 1.985 64.487 62.300 0.337 0.000 1.035 436 V CB -1.046 30.959 31.823 0.304 0.000 0.658 436 V HN 0.619 nan 8.190 nan 0.000 0.452 437 A N -0.630 122.309 122.820 0.199 0.000 1.969 437 A HA -0.193 4.128 4.320 0.002 0.000 0.218 437 A C 2.211 179.875 177.584 0.132 0.000 1.169 437 A CA 1.956 54.068 52.037 0.125 0.000 0.635 437 A CB -0.440 18.607 19.000 0.080 0.000 0.810 437 A HN 0.512 nan 8.150 nan 0.000 0.445 438 M N -0.650 119.084 119.600 0.224 0.000 2.229 438 M HA -0.076 4.405 4.480 0.002 0.000 0.264 438 M C 2.498 179.016 176.300 0.363 0.000 1.063 438 M CA 1.185 56.678 55.300 0.322 0.000 1.114 438 M CB -0.377 32.460 32.600 0.396 0.000 1.387 438 M HN 0.469 nan 8.290 nan 0.000 0.420 439 A N 0.923 123.965 122.820 0.370 0.000 1.877 439 A HA -0.157 4.164 4.320 0.002 0.000 0.216 439 A C 2.154 179.597 177.584 -0.235 0.000 1.186 439 A CA 1.540 53.586 52.037 0.014 0.000 0.620 439 A CB -0.587 18.411 19.000 -0.003 0.000 0.822 439 A HN 0.410 nan 8.150 nan 0.000 0.443 440 R N -0.200 120.308 120.500 0.014 0.000 2.096 440 R HA -0.158 4.184 4.340 0.002 0.000 0.240 440 R C 2.295 178.466 176.300 -0.215 0.000 1.139 440 R CA 1.871 57.918 56.100 -0.088 0.000 0.952 440 R CB -0.346 29.930 30.300 -0.040 0.000 0.854 440 R HN 0.494 nan 8.270 nan 0.000 0.436 441 K N 0.327 120.593 120.400 -0.224 0.000 2.032 441 K HA -0.174 4.147 4.320 0.002 0.000 0.209 441 K C 2.085 178.442 176.600 -0.404 0.000 1.048 441 K CA 1.247 57.272 56.287 -0.436 0.000 0.927 441 K CB -0.234 31.797 32.500 -0.782 0.000 0.712 441 K HN 0.035 nan 8.250 nan 0.000 0.441 442 L N 1.469 122.596 121.223 -0.161 0.000 2.109 442 L HA -0.172 4.169 4.340 0.002 0.000 0.207 442 L C 2.491 179.274 176.870 -0.145 0.000 1.086 442 L CA 1.571 56.449 54.840 0.062 0.000 0.760 442 L CB -0.374 41.888 42.059 0.339 0.000 0.910 442 L HN 0.177 nan 8.230 nan 0.000 0.437 443 Q N -0.796 118.571 119.800 -0.721 0.000 2.124 443 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 443 Q C 1.592 177.523 176.000 -0.116 0.000 0.977 443 Q CA 2.010 57.356 55.803 -0.761 0.000 0.850 443 Q CB -0.054 28.064 28.738 -1.032 0.000 0.901 443 Q HN 0.519 nan 8.270 nan 0.000 0.429 444 D N -0.307 120.015 120.400 -0.130 0.000 2.144 444 D HA -0.130 4.511 4.640 0.002 0.000 0.199 444 D C 1.927 178.264 176.300 0.062 0.000 0.984 444 D CA 1.088 55.075 54.000 -0.022 0.000 0.834 444 D CB -0.067 40.688 40.800 -0.075 0.000 0.955 444 D HN 0.173 nan 8.370 nan 0.000 0.465 445 V N 1.012 120.944 119.914 0.030 0.000 2.407 445 V HA -0.218 3.903 4.120 0.002 0.000 0.248 445 V C 2.118 178.320 176.094 0.179 0.000 1.055 445 V CA 1.205 63.549 62.300 0.074 0.000 1.049 445 V CB -0.567 31.200 31.823 -0.093 0.000 0.662 445 V HN 0.095 nan 8.190 nan 0.000 0.455 446 F N 1.482 121.498 119.950 0.110 0.000 2.084 446 F HA -0.114 4.414 4.527 0.002 0.000 0.296 446 F C 2.457 178.390 175.800 0.222 0.000 1.111 446 F CA 1.840 59.948 58.000 0.181 0.000 1.224 446 F CB -0.335 38.802 39.000 0.228 0.000 0.991 446 F HN 0.074 nan 8.300 nan 0.000 0.471 447 E N 0.054 120.180 120.200 -0.124 0.000 2.160 447 E HA -0.226 4.125 4.350 0.002 0.000 0.195 447 E C 2.176 178.737 176.600 -0.065 0.000 0.991 447 E CA 1.266 57.578 56.400 -0.146 0.000 0.810 447 E CB -0.883 28.862 29.700 0.076 0.000 0.742 447 E HN 0.511 nan 8.360 nan 0.000 0.466 448 F N 1.634 121.542 119.950 -0.070 0.000 2.098 448 F HA -0.096 4.432 4.527 0.002 0.000 0.294 448 F C 2.418 178.212 175.800 -0.009 0.000 1.107 448 F CA 1.209 59.194 58.000 -0.026 0.000 1.234 448 F CB 0.088 39.088 39.000 -0.000 0.000 1.002 448 F HN -0.119 nan 8.300 nan 0.000 0.472 449 R N -0.847 119.762 120.500 0.182 0.000 2.105 449 R HA -0.251 4.090 4.340 0.002 0.000 0.239 449 R C 2.088 178.443 176.300 0.091 0.000 1.135 449 R CA 1.735 57.912 56.100 0.128 0.000 0.967 449 R CB -1.454 28.929 30.300 0.137 0.000 0.861 449 R HN 0.430 nan 8.270 nan 0.000 0.442 450 Y N 1.353 121.519 120.300 -0.223 0.000 2.263 450 Y HA -0.086 4.465 4.550 0.002 0.000 0.292 450 Y C 2.322 178.137 175.900 -0.142 0.000 1.130 450 Y CA 1.111 59.081 58.100 -0.216 0.000 1.179 450 Y CB -0.246 37.822 38.460 -0.653 0.000 0.998 450 Y HN 0.056 nan 8.280 nan 0.000 0.532 451 A N 0.210 122.895 122.820 -0.224 0.000 2.019 451 A HA -0.127 4.194 4.320 0.002 0.000 0.219 451 A C 1.965 179.355 177.584 -0.322 0.000 1.164 451 A CA 1.451 53.311 52.037 -0.295 0.000 0.644 451 A CB -0.368 18.450 19.000 -0.304 0.000 0.805 451 A HN 0.284 nan 8.150 nan 0.000 0.449 452 K N -0.734 119.506 120.400 -0.267 0.000 2.487 452 K HA 0.143 4.465 4.320 0.002 0.000 0.192 452 K C 0.510 176.922 176.600 -0.312 0.000 1.027 452 K CA -0.101 56.062 56.287 -0.206 0.000 1.054 452 K CB -0.460 32.001 32.500 -0.066 0.000 0.824 452 K HN 0.622 nan 8.250 nan 0.000 0.510 453 M N 3.056 122.335 119.600 -0.535 0.000 2.390 453 M HA 0.020 4.501 4.480 0.002 0.000 0.353 453 M C -2.112 173.848 176.300 -0.566 0.000 1.623 453 M CA -1.212 53.469 55.300 -1.030 0.000 1.065 453 M CB 0.314 32.452 32.600 -0.771 0.000 2.025 453 M HN -0.230 nan 8.290 nan 0.000 0.461 454 P HA 0.107 nan 4.420 nan 0.000 0.255 454 P C -1.001 176.163 177.300 -0.227 0.000 1.173 454 P CA 0.667 63.609 63.100 -0.263 0.000 0.780 454 P CB -0.223 31.363 31.700 -0.190 0.000 0.758 455 D N 0.000 120.288 120.400 -0.186 0.000 6.856 455 D HA 0.000 4.641 4.640 0.002 0.000 0.175 455 D CA 0.000 53.911 54.000 -0.148 0.000 0.868 455 D CB 0.000 40.693 40.800 -0.178 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683