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_C DATA FIRST_RESID 348 DATA SEQUENCE EQLKHCNGIL KELLSKKHAA YAWPFYKPVD ASALGLHDYH DIIKHPMDLS DATA SEQUENCE TVKRKMENRD YRDAQEFAAD VRLMFSNCYK YNPPDHDVVA MARKLQDVFE DATA SEQUENCE FRYAKMPD 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 348 E HA 0.000 nan 4.350 nan 0.000 0.291 348 E C 0.000 176.604 176.600 0.007 0.000 1.382 348 E CA 0.000 56.404 56.400 0.006 0.000 0.976 348 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 349 Q N 0.970 120.775 119.800 0.009 0.000 2.297 349 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 349 Q C 1.972 177.996 176.000 0.041 0.000 0.962 349 Q CA 1.145 56.959 55.803 0.019 0.000 0.879 349 Q CB 0.144 28.893 28.738 0.018 0.000 0.947 349 Q HN 0.409 nan 8.270 nan 0.000 0.462 350 L N 0.363 121.596 121.223 0.018 0.000 2.418 350 L HA -0.087 4.253 4.340 0.000 0.000 0.218 350 L C 1.863 178.710 176.870 -0.038 0.000 1.125 350 L CA 0.448 55.276 54.840 -0.022 0.000 0.835 350 L CB -0.122 41.942 42.059 0.009 0.000 0.953 350 L HN 0.005 nan 8.230 nan 0.000 0.454 351 K N -0.607 119.794 120.400 0.000 0.000 2.362 351 K HA -0.190 4.130 4.320 0.000 0.000 0.200 351 K C 1.640 178.255 176.600 0.025 0.000 1.046 351 K CA 1.139 57.430 56.287 0.006 0.000 0.952 351 K CB -0.209 32.301 32.500 0.018 0.000 0.753 351 K HN 0.402 nan 8.250 nan 0.000 0.466 352 H N -0.120 118.902 119.070 -0.080 0.000 2.388 352 H HA 0.065 4.621 4.556 0.000 0.000 0.304 352 H C 1.872 177.126 175.328 -0.123 0.000 1.049 352 H CA 1.125 57.125 56.048 -0.080 0.000 1.371 352 H CB -0.115 29.603 29.762 -0.073 0.000 1.436 352 H HN 0.080 nan 8.280 nan 0.000 0.544 353 C N 1.022 120.180 119.300 -0.237 0.000 2.410 353 C HA -0.096 4.364 4.460 0.000 0.000 0.281 353 C C 2.568 177.203 174.990 -0.592 0.000 1.318 353 C CA 0.976 59.588 59.018 -0.676 0.000 1.776 353 C CB -0.853 26.186 27.740 -1.168 0.000 1.942 353 C HN 0.647 nan 8.230 nan 0.000 0.508 354 N N 1.084 119.598 118.700 -0.310 0.000 2.084 354 N HA -0.088 4.652 4.740 0.000 0.000 0.190 354 N C 2.033 177.482 175.510 -0.100 0.000 1.030 354 N CA 1.905 54.860 53.050 -0.158 0.000 0.849 354 N CB -0.639 37.800 38.487 -0.080 0.000 1.012 354 N HN 0.583 nan 8.380 nan 0.000 0.423 355 G N 1.248 109.977 108.800 -0.119 0.000 2.422 355 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 355 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 355 G C 1.760 176.606 174.900 -0.090 0.000 1.146 355 G CA 0.390 45.434 45.100 -0.094 0.000 0.769 355 G HN 0.283 nan 8.290 nan 0.000 0.547 356 I N 0.150 120.619 120.570 -0.169 0.000 2.163 356 I HA -0.144 4.026 4.170 0.000 0.000 0.243 356 I C 2.650 178.880 176.117 0.188 0.000 1.085 356 I CA 0.729 62.041 61.300 0.021 0.000 1.347 356 I CB -0.181 37.906 38.000 0.145 0.000 1.044 356 I HN 0.125 nan 8.210 nan 0.000 0.408 357 L N 0.444 121.770 121.223 0.172 0.000 2.093 357 L HA -0.204 4.136 4.340 0.000 0.000 0.208 357 L C 2.600 179.569 176.870 0.165 0.000 1.085 357 L CA 1.431 56.412 54.840 0.234 0.000 0.755 357 L CB -0.291 41.893 42.059 0.209 0.000 0.904 357 L HN 0.198 nan 8.230 nan 0.000 0.435 358 K N 0.011 120.475 120.400 0.107 0.000 2.057 358 K HA -0.222 4.098 4.320 0.000 0.000 0.206 358 K C 1.853 178.536 176.600 0.138 0.000 1.050 358 K CA 1.314 57.658 56.287 0.095 0.000 0.935 358 K CB -0.244 32.290 32.500 0.058 0.000 0.715 358 K HN 0.268 nan 8.250 nan 0.000 0.439 359 E N 1.230 121.524 120.200 0.157 0.000 2.038 359 E HA -0.124 4.226 4.350 0.000 0.000 0.195 359 E C 2.026 178.825 176.600 0.331 0.000 1.000 359 E CA 1.289 57.827 56.400 0.229 0.000 0.803 359 E CB -0.381 29.454 29.700 0.225 0.000 0.750 359 E HN 0.196 nan 8.360 nan 0.000 0.448 360 L N -0.037 121.353 121.223 0.279 0.000 2.043 360 L HA -0.195 4.145 4.340 0.000 0.000 0.212 360 L C 2.448 179.511 176.870 0.321 0.000 1.075 360 L CA 1.148 56.152 54.840 0.274 0.000 0.752 360 L CB -0.466 41.731 42.059 0.230 0.000 0.891 360 L HN 0.217 nan 8.230 nan 0.000 0.432 361 L N -0.387 120.992 121.223 0.260 0.000 2.599 361 L HA 0.036 4.377 4.340 0.000 0.000 0.230 361 L C 1.403 178.376 176.870 0.172 0.000 1.141 361 L CA -0.379 54.595 54.840 0.223 0.000 0.877 361 L CB -0.242 41.880 42.059 0.104 0.000 1.009 361 L HN 0.282 nan 8.230 nan 0.000 0.447 362 S N -1.301 114.515 115.700 0.194 0.000 2.603 362 S HA 0.078 4.548 4.470 0.000 0.000 0.268 362 S C 1.033 175.676 174.600 0.073 0.000 1.317 362 S CA -0.663 57.600 58.200 0.104 0.000 1.012 362 S CB 1.646 64.891 63.200 0.075 0.000 0.926 362 S HN 0.002 nan 8.310 nan 0.000 0.539 363 K N 1.724 122.138 120.400 0.023 0.000 2.103 363 K HA -0.094 4.226 4.320 0.000 0.000 0.207 363 K C 1.802 178.372 176.600 -0.050 0.000 1.048 363 K CA 1.765 58.062 56.287 0.017 0.000 0.930 363 K CB -0.597 31.908 32.500 0.009 0.000 0.716 363 K HN 0.744 nan 8.250 nan 0.000 0.444 364 K N -0.511 119.798 120.400 -0.153 0.000 2.117 364 K HA -0.230 4.090 4.320 0.000 0.000 0.215 364 K C 1.686 178.091 176.600 -0.325 0.000 1.053 364 K CA 1.988 58.099 56.287 -0.294 0.000 0.935 364 K CB -0.424 31.711 32.500 -0.608 0.000 0.719 364 K HN 0.444 nan 8.250 nan 0.000 0.460 365 H N -1.197 117.826 119.070 -0.078 0.000 2.551 365 H HA 0.247 4.804 4.556 0.001 0.000 0.271 365 H C 1.715 176.755 175.328 -0.480 0.000 0.984 365 H CA 0.535 56.324 56.048 -0.432 0.000 1.164 365 H CB 0.193 29.783 29.762 -0.286 0.000 1.437 365 H HN 0.235 nan 8.280 nan 0.000 0.550 366 A N 1.357 124.152 122.820 -0.043 0.000 2.084 366 A HA -0.153 4.167 4.320 0.000 0.000 0.221 366 A C 2.558 180.205 177.584 0.105 0.000 1.161 366 A CA 1.469 53.572 52.037 0.111 0.000 0.653 366 A CB -0.504 18.607 19.000 0.185 0.000 0.802 366 A HN 0.420 nan 8.150 nan 0.000 0.457 367 A N -1.210 121.621 122.820 0.018 0.000 2.014 367 A HA 0.127 4.447 4.320 0.000 0.000 0.218 367 A C 1.643 179.453 177.584 0.376 0.000 1.163 367 A CA 1.386 53.561 52.037 0.230 0.000 0.652 367 A CB -0.469 18.686 19.000 0.259 0.000 0.808 367 A HN 1.119 nan 8.150 nan 0.000 0.449 368 Y N -5.363 115.068 120.300 0.218 0.000 2.610 368 Y HA 0.712 5.262 4.550 0.000 0.000 0.254 368 Y C 1.524 177.417 175.900 -0.012 0.000 1.110 368 Y CA -0.178 57.965 58.100 0.072 0.000 1.238 368 Y CB -0.350 38.179 38.460 0.115 0.000 1.322 368 Y HN 0.082 nan 8.280 nan 0.000 0.547 369 A N 1.825 124.544 122.820 -0.169 0.000 2.044 369 A HA 0.041 4.361 4.320 0.000 0.000 0.213 369 A C 1.768 178.971 177.584 -0.634 0.000 1.169 369 A CA 0.510 52.464 52.037 -0.139 0.000 0.724 369 A CB -1.119 17.839 19.000 -0.069 0.000 0.840 369 A HN 0.745 nan 8.150 nan 0.000 0.463 370 W N 1.140 121.992 121.300 -0.747 0.000 2.313 370 W HA -0.149 4.512 4.660 0.002 0.000 0.293 370 W C -1.604 174.588 176.519 -0.545 0.000 1.216 370 W CA 1.673 58.513 57.345 -0.841 0.000 1.223 370 W CB -2.320 26.952 29.460 -0.313 0.000 1.138 370 W HN 0.291 nan 8.180 nan 0.000 0.535 371 P HA -0.107 nan 4.420 nan 0.000 0.225 371 P C 0.814 177.504 177.300 -1.017 0.000 1.148 371 P CA 1.466 63.764 63.100 -1.337 0.000 0.779 371 P CB -0.632 29.963 31.700 -1.842 0.000 0.780 372 F N -4.596 115.145 119.950 -0.348 0.000 2.678 372 F HA 0.199 4.727 4.527 0.002 0.000 0.305 372 F C 1.593 177.382 175.800 -0.017 0.000 1.090 372 F CA -0.291 57.592 58.000 -0.195 0.000 1.272 372 F CB -0.465 38.409 39.000 -0.211 0.000 1.060 372 F HN -0.183 nan 8.300 nan 0.000 0.576 373 Y N 0.711 121.067 120.300 0.094 0.000 2.242 373 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 373 Y C 1.253 177.190 175.900 0.061 0.000 1.137 373 Y CA 0.592 58.748 58.100 0.094 0.000 1.181 373 Y CB -0.329 38.196 38.460 0.108 0.000 0.989 373 Y HN -0.212 nan 8.280 nan 0.000 0.527 374 K N -0.823 119.702 120.400 0.209 0.000 2.400 374 K HA 0.396 4.716 4.320 0.000 0.000 0.246 374 K C -2.860 173.777 176.600 0.061 0.000 0.995 374 K CA -2.512 53.845 56.287 0.118 0.000 0.840 374 K CB 1.082 33.646 32.500 0.106 0.000 1.293 374 K HN -0.256 nan 8.250 nan 0.000 0.445 375 P HA 0.002 nan 4.420 nan 0.000 0.267 375 P C -0.336 176.953 177.300 -0.019 0.000 1.200 375 P CA -0.298 62.819 63.100 0.029 0.000 0.772 375 P CB 0.353 32.080 31.700 0.045 0.000 0.855 376 V N 3.397 123.264 119.914 -0.078 0.000 2.539 376 V HA -0.112 4.008 4.120 0.000 0.000 0.300 376 V C 0.985 176.963 176.094 -0.192 0.000 1.019 376 V CA 0.909 63.066 62.300 -0.238 0.000 1.160 376 V CB -0.522 30.975 31.823 -0.543 0.000 0.901 376 V HN 0.566 nan 8.190 nan 0.000 0.481 377 D N 4.732 125.034 120.400 -0.164 0.000 2.494 377 D HA 0.395 5.035 4.640 0.000 0.000 0.217 377 D C 0.919 177.147 176.300 -0.119 0.000 1.153 377 D CA 0.278 54.227 54.000 -0.084 0.000 0.954 377 D CB 1.385 42.162 40.800 -0.039 0.000 1.034 377 D HN 0.590 nan 8.370 nan 0.000 0.518 378 A N 2.664 125.425 122.820 -0.098 0.000 1.883 378 A HA -0.162 4.158 4.320 0.000 0.000 0.217 378 A C 2.293 179.879 177.584 0.002 0.000 1.186 378 A CA 1.382 53.356 52.037 -0.105 0.000 0.624 378 A CB -0.201 18.795 19.000 -0.007 0.000 0.822 378 A HN 0.512 nan 8.150 nan 0.000 0.444 379 S N -0.431 115.296 115.700 0.046 0.000 2.348 379 S HA -0.033 4.437 4.470 0.000 0.000 0.221 379 S C 2.349 176.966 174.600 0.028 0.000 1.033 379 S CA 1.246 59.477 58.200 0.050 0.000 1.010 379 S CB -0.511 62.717 63.200 0.046 0.000 0.891 379 S HN 0.813 nan 8.310 nan 0.000 0.442 380 A N 0.844 123.671 122.820 0.012 0.000 1.978 380 A HA 0.012 4.332 4.320 0.000 0.000 0.220 380 A C 1.890 179.476 177.584 0.003 0.000 1.170 380 A CA 1.175 53.215 52.037 0.006 0.000 0.636 380 A CB -0.520 18.481 19.000 0.001 0.000 0.810 380 A HN 0.491 nan 8.150 nan 0.000 0.448 381 L N -1.458 119.759 121.223 -0.010 0.000 2.592 381 L HA 0.248 4.588 4.340 0.000 0.000 0.227 381 L C 1.447 178.329 176.870 0.019 0.000 1.127 381 L CA 0.410 55.249 54.840 -0.003 0.000 0.884 381 L CB -0.085 41.955 42.059 -0.031 0.000 1.065 381 L HN 0.539 nan 8.230 nan 0.000 0.457 382 G N 1.294 110.112 108.800 0.030 0.000 2.225 382 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 382 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 382 G C 0.085 175.046 174.900 0.101 0.000 1.060 382 G CA -0.245 44.893 45.100 0.062 0.000 0.833 382 G HN 0.256 nan 8.290 nan 0.000 0.498 383 L N 0.600 121.870 121.223 0.077 0.000 2.389 383 L HA 0.296 4.636 4.340 0.000 0.000 0.265 383 L C 1.671 178.642 176.870 0.168 0.000 1.167 383 L CA -0.867 54.039 54.840 0.109 0.000 1.045 383 L CB 0.261 42.270 42.059 -0.084 0.000 1.351 383 L HN 0.288 nan 8.230 nan 0.000 0.419 384 H N 1.935 121.066 119.070 0.101 0.000 2.456 384 H HA -0.156 4.400 4.556 0.000 0.000 0.296 384 H C 1.499 176.893 175.328 0.110 0.000 1.079 384 H CA 1.878 57.982 56.048 0.093 0.000 1.322 384 H CB 0.296 30.103 29.762 0.075 0.000 1.388 384 H HN 0.678 nan 8.280 nan 0.000 0.538 385 D N -1.792 118.691 120.400 0.139 0.000 2.398 385 D HA -0.119 4.521 4.640 0.000 0.000 0.210 385 D C 1.706 178.066 176.300 0.101 0.000 1.094 385 D CA -0.213 53.843 54.000 0.094 0.000 0.839 385 D CB -0.957 39.943 40.800 0.167 0.000 0.963 385 D HN 0.378 nan 8.370 nan 0.000 0.506 386 Y N 1.848 122.073 120.300 -0.126 0.000 2.163 386 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 386 Y C 2.011 177.676 175.900 -0.393 0.000 1.136 386 Y CA 1.813 59.664 58.100 -0.414 0.000 1.147 386 Y CB -0.194 37.813 38.460 -0.756 0.000 0.987 386 Y HN 0.062 nan 8.280 nan 0.000 0.509 387 H N -0.490 118.535 119.070 -0.075 0.000 2.547 387 H HA -0.046 4.510 4.556 0.000 0.000 0.272 387 H C 1.325 176.553 175.328 -0.165 0.000 0.989 387 H CA 1.103 57.061 56.048 -0.149 0.000 1.214 387 H CB 0.025 29.762 29.762 -0.042 0.000 1.389 387 H HN 0.539 nan 8.280 nan 0.000 0.577 388 D N 0.613 120.979 120.400 -0.056 0.000 2.123 388 D HA -0.060 4.580 4.640 0.000 0.000 0.200 388 D C 2.120 178.361 176.300 -0.098 0.000 0.976 388 D CA 0.623 54.585 54.000 -0.064 0.000 0.831 388 D CB 0.325 41.097 40.800 -0.045 0.000 0.974 388 D HN 0.374 nan 8.370 nan 0.000 0.469 389 I N 0.656 121.146 120.570 -0.134 0.000 2.584 389 I HA -0.075 4.095 4.170 0.000 0.000 0.255 389 I C 0.523 176.520 176.117 -0.199 0.000 1.145 389 I CA 0.473 61.705 61.300 -0.113 0.000 1.462 389 I CB 0.492 38.495 38.000 0.006 0.000 1.102 389 I HN -0.151 nan 8.210 nan 0.000 0.433 390 I N 1.821 122.159 120.570 -0.386 0.000 2.371 390 I HA 0.153 4.323 4.170 0.000 0.000 0.282 390 I C 0.830 176.764 176.117 -0.306 0.000 1.031 390 I CA -0.277 60.779 61.300 -0.405 0.000 1.180 390 I CB 1.144 38.687 38.000 -0.763 0.000 1.336 390 I HN 0.039 nan 8.210 nan 0.000 0.467 391 K N 3.756 123.992 120.400 -0.272 0.000 2.057 391 K HA -0.021 4.299 4.320 0.000 0.000 0.206 391 K C 0.463 176.707 176.600 -0.593 0.000 1.050 391 K CA 1.364 57.381 56.287 -0.449 0.000 0.935 391 K CB 0.038 32.200 32.500 -0.564 0.000 0.715 391 K HN 0.502 nan 8.250 nan 0.000 0.439 392 H N 0.553 119.597 119.070 -0.042 0.000 2.541 392 H HA 0.320 4.877 4.556 0.000 0.000 0.246 392 H C -2.388 172.928 175.328 -0.020 0.000 1.341 392 H CA -2.469 53.566 56.048 -0.021 0.000 1.469 392 H CB 0.599 30.347 29.762 -0.024 0.000 1.472 392 H HN -0.043 nan 8.280 nan 0.000 0.503 393 P HA 0.078 nan 4.420 nan 0.000 0.269 393 P C 0.043 177.385 177.300 0.069 0.000 1.215 393 P CA -0.233 62.921 63.100 0.089 0.000 0.780 393 P CB 0.748 32.555 31.700 0.179 0.000 0.898 394 M N 2.249 121.872 119.600 0.039 0.000 2.465 394 M HA 0.388 4.868 4.480 0.000 0.000 0.284 394 M C -1.962 174.328 176.300 -0.018 0.000 1.212 394 M CA -0.606 54.690 55.300 -0.007 0.000 0.910 394 M CB 1.850 34.406 32.600 -0.073 0.000 1.725 394 M HN 0.511 nan 8.290 nan 0.000 0.477 395 D N 2.718 123.110 120.400 -0.013 0.000 2.664 395 D HA 0.298 4.938 4.640 0.000 0.000 0.292 395 D C -0.211 176.091 176.300 0.004 0.000 1.214 395 D CA -0.534 53.469 54.000 0.005 0.000 0.932 395 D CB 0.847 41.682 40.800 0.059 0.000 1.420 395 D HN 0.649 nan 8.370 nan 0.000 0.471 396 L N 0.526 121.781 121.223 0.052 0.000 2.093 396 L HA -0.165 4.175 4.340 0.000 0.000 0.208 396 L C 2.736 179.665 176.870 0.098 0.000 1.085 396 L CA 1.825 56.711 54.840 0.076 0.000 0.755 396 L CB -0.472 41.687 42.059 0.166 0.000 0.904 396 L HN 0.553 nan 8.230 nan 0.000 0.435 397 S N -1.442 114.319 115.700 0.101 0.000 2.356 397 S HA -0.207 4.263 4.470 0.000 0.000 0.223 397 S C 1.947 176.584 174.600 0.062 0.000 1.032 397 S CA 1.776 60.020 58.200 0.074 0.000 1.005 397 S CB -0.872 62.367 63.200 0.065 0.000 0.867 397 S HN 0.346 nan 8.310 nan 0.000 0.449 398 T N 2.042 116.630 114.554 0.056 0.000 2.788 398 T HA 0.010 4.361 4.350 0.000 0.000 0.268 398 T C 1.871 176.615 174.700 0.073 0.000 1.044 398 T CA 1.291 63.419 62.100 0.047 0.000 1.139 398 T CB -0.542 68.349 68.868 0.038 0.000 0.867 398 T HN 0.285 nan 8.240 nan 0.000 0.454 399 V N 1.602 121.578 119.914 0.104 0.000 2.358 399 V HA -0.144 3.976 4.120 0.000 0.000 0.246 399 V C 2.481 178.721 176.094 0.242 0.000 1.047 399 V CA 1.652 64.081 62.300 0.215 0.000 1.035 399 V CB -0.470 31.453 31.823 0.166 0.000 0.658 399 V HN 0.466 nan 8.190 nan 0.000 0.452 400 K N 0.250 120.744 120.400 0.156 0.000 2.155 400 K HA -0.179 4.141 4.320 0.000 0.000 0.203 400 K C 2.353 178.999 176.600 0.076 0.000 1.052 400 K CA 1.289 57.654 56.287 0.130 0.000 0.948 400 K CB -0.118 32.436 32.500 0.091 0.000 0.728 400 K HN 0.313 nan 8.250 nan 0.000 0.448 401 R N 1.004 121.531 120.500 0.045 0.000 2.073 401 R HA -0.106 4.234 4.340 0.000 0.000 0.234 401 R C 1.970 178.243 176.300 -0.044 0.000 1.134 401 R CA 1.737 57.839 56.100 0.004 0.000 0.952 401 R CB 0.017 30.317 30.300 -0.000 0.000 0.850 401 R HN 0.109 nan 8.270 nan 0.000 0.433 402 K N -0.127 120.219 120.400 -0.090 0.000 2.097 402 K HA -0.164 4.156 4.320 0.000 0.000 0.206 402 K C 2.050 178.452 176.600 -0.330 0.000 1.049 402 K CA 1.598 57.702 56.287 -0.305 0.000 0.933 402 K CB -0.131 32.044 32.500 -0.542 0.000 0.717 402 K HN 0.116 nan 8.250 nan 0.000 0.442 403 M N 1.537 121.102 119.600 -0.059 0.000 2.159 403 M HA -0.177 4.303 4.480 0.000 0.000 0.263 403 M C 1.497 177.806 176.300 0.014 0.000 1.063 403 M CA 1.770 57.128 55.300 0.097 0.000 1.110 403 M CB 0.086 32.825 32.600 0.233 0.000 1.374 403 M HN 0.050 nan 8.290 nan 0.000 0.411 404 E N -0.500 119.698 120.200 -0.002 0.000 2.107 404 E HA -0.098 4.252 4.350 0.000 0.000 0.191 404 E C 1.056 177.640 176.600 -0.026 0.000 0.982 404 E CA 1.152 57.548 56.400 -0.007 0.000 0.809 404 E CB -0.205 29.493 29.700 -0.002 0.000 0.756 404 E HN 0.682 nan 8.360 nan 0.000 0.459 405 N N 0.832 119.500 118.700 -0.053 0.000 2.434 405 N HA 0.044 4.784 4.740 0.000 0.000 0.196 405 N C -0.622 174.848 175.510 -0.067 0.000 1.183 405 N CA -0.169 52.846 53.050 -0.058 0.000 0.849 405 N CB 0.127 38.571 38.487 -0.072 0.000 0.992 405 N HN -0.027 nan 8.380 nan 0.000 0.460 406 R N 0.614 121.078 120.500 -0.062 0.000 3.225 406 R HA -0.166 4.174 4.340 0.000 0.000 0.245 406 R C -0.821 175.433 176.300 -0.077 0.000 0.928 406 R CA 0.242 56.317 56.100 -0.041 0.000 0.632 406 R CB -1.264 29.030 30.300 -0.009 0.000 1.038 406 R HN 0.306 nan 8.270 nan 0.000 0.461 407 D N -0.595 119.681 120.400 -0.207 0.000 2.340 407 D HA 0.018 4.658 4.640 0.000 0.000 0.220 407 D C -0.341 175.839 176.300 -0.201 0.000 1.039 407 D CA 0.831 54.687 54.000 -0.240 0.000 0.866 407 D CB 0.225 40.810 40.800 -0.358 0.000 0.913 407 D HN 0.283 nan 8.370 nan 0.000 0.523 408 Y N -0.061 120.268 120.300 0.049 0.000 2.335 408 Y HA 0.386 4.937 4.550 0.002 0.000 0.338 408 Y C 1.417 177.347 175.900 0.051 0.000 0.977 408 Y CA -0.983 57.156 58.100 0.066 0.000 1.114 408 Y CB 1.225 39.752 38.460 0.111 0.000 1.182 408 Y HN -0.318 nan 8.280 nan 0.000 0.463 409 R N 0.773 121.391 120.500 0.196 0.000 2.080 409 R HA 0.013 4.353 4.340 0.000 0.000 0.222 409 R C -0.363 176.007 176.300 0.117 0.000 1.107 409 R CA 1.338 57.511 56.100 0.121 0.000 0.980 409 R CB 0.132 30.486 30.300 0.089 0.000 0.879 409 R HN 0.769 nan 8.270 nan 0.000 0.439 410 D N -2.408 118.073 120.400 0.135 0.000 2.652 410 D HA 0.247 4.887 4.640 0.000 0.000 0.285 410 D C 0.173 176.558 176.300 0.142 0.000 1.173 410 D CA -0.474 53.595 54.000 0.115 0.000 0.981 410 D CB 0.461 41.317 40.800 0.094 0.000 1.440 410 D HN -0.113 nan 8.370 nan 0.000 0.485 411 A N -0.534 122.382 122.820 0.159 0.000 1.972 411 A HA -0.198 4.122 4.320 0.000 0.000 0.219 411 A C 1.875 179.650 177.584 0.318 0.000 1.169 411 A CA 1.626 53.824 52.037 0.268 0.000 0.635 411 A CB -0.832 18.358 19.000 0.317 0.000 0.810 411 A HN 0.575 nan 8.150 nan 0.000 0.446 412 Q N -0.728 119.208 119.800 0.227 0.000 2.297 412 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 412 Q C 1.770 177.803 176.000 0.055 0.000 0.962 412 Q CA 1.215 57.120 55.803 0.171 0.000 0.879 412 Q CB -0.027 28.793 28.738 0.136 0.000 0.947 412 Q HN 0.761 nan 8.270 nan 0.000 0.462 413 E N -0.137 120.097 120.200 0.057 0.000 2.112 413 E HA -0.134 4.216 4.350 0.000 0.000 0.190 413 E C 1.544 178.014 176.600 -0.215 0.000 0.979 413 E CA 0.577 56.986 56.400 0.015 0.000 0.814 413 E CB -0.014 29.778 29.700 0.154 0.000 0.762 413 E HN 0.287 nan 8.360 nan 0.000 0.460 414 F N 1.699 121.322 119.950 -0.545 0.000 2.102 414 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 414 F C 2.147 177.634 175.800 -0.522 0.000 1.105 414 F CA 1.546 58.999 58.000 -0.911 0.000 1.239 414 F CB -0.386 38.262 39.000 -0.587 0.000 0.991 414 F HN -0.071 nan 8.300 nan 0.000 0.474 415 A N 0.701 123.244 122.820 -0.462 0.000 1.972 415 A HA -0.047 4.273 4.320 0.000 0.000 0.219 415 A C 2.405 179.679 177.584 -0.517 0.000 1.169 415 A CA 1.715 53.386 52.037 -0.609 0.000 0.635 415 A CB -1.592 17.076 19.000 -0.554 0.000 0.810 415 A HN 0.579 nan 8.150 nan 0.000 0.446 416 A N -0.345 122.282 122.820 -0.321 0.000 1.933 416 A HA -0.165 4.155 4.320 0.000 0.000 0.218 416 A C 1.815 179.230 177.584 -0.282 0.000 1.175 416 A CA 1.974 53.875 52.037 -0.227 0.000 0.628 416 A CB -0.488 18.444 19.000 -0.114 0.000 0.814 416 A HN 0.434 nan 8.150 nan 0.000 0.444 417 D N -0.688 119.497 120.400 -0.359 0.000 2.149 417 D HA -0.048 4.592 4.640 0.000 0.000 0.201 417 D C 2.021 178.029 176.300 -0.487 0.000 0.972 417 D CA 1.052 54.865 54.000 -0.312 0.000 0.835 417 D CB -0.090 40.602 40.800 -0.180 0.000 0.966 417 D HN 0.171 nan 8.370 nan 0.000 0.476 418 V N 0.672 120.116 119.914 -0.784 0.000 2.343 418 V HA -0.196 3.924 4.120 0.000 0.000 0.247 418 V C 2.367 177.945 176.094 -0.860 0.000 1.051 418 V CA 1.546 63.241 62.300 -1.008 0.000 1.036 418 V CB -0.300 30.578 31.823 -1.576 0.000 0.654 418 V HN 0.144 nan 8.190 nan 0.000 0.451 419 R N -0.527 119.622 120.500 -0.585 0.000 2.090 419 R HA -0.062 4.278 4.340 0.000 0.000 0.228 419 R C 2.247 178.453 176.300 -0.157 0.000 1.110 419 R CA 1.223 57.189 56.100 -0.224 0.000 0.973 419 R CB -0.481 29.744 30.300 -0.126 0.000 0.869 419 R HN 0.415 nan 8.270 nan 0.000 0.440 420 L N 1.064 122.164 121.223 -0.205 0.000 2.046 420 L HA -0.157 4.184 4.340 0.000 0.000 0.208 420 L C 2.256 179.019 176.870 -0.179 0.000 1.077 420 L CA 1.637 56.396 54.840 -0.135 0.000 0.747 420 L CB -0.401 41.589 42.059 -0.115 0.000 0.896 420 L HN 0.168 nan 8.230 nan 0.000 0.432 421 M N -1.204 118.199 119.600 -0.329 0.000 2.110 421 M HA -0.308 4.172 4.480 0.000 0.000 0.257 421 M C 2.197 178.239 176.300 -0.430 0.000 1.071 421 M CA 2.387 57.439 55.300 -0.412 0.000 1.096 421 M CB -0.306 31.910 32.600 -0.641 0.000 1.300 421 M HN 0.303 nan 8.290 nan 0.000 0.411 422 F N 0.277 120.014 119.950 -0.356 0.000 2.134 422 F HA -0.156 4.370 4.527 -0.000 0.000 0.299 422 F C 2.706 178.213 175.800 -0.488 0.000 1.097 422 F CA 1.561 59.258 58.000 -0.505 0.000 1.264 422 F CB -1.399 37.389 39.000 -0.352 0.000 1.001 422 F HN 0.208 nan 8.300 nan 0.000 0.479 423 S N 0.338 116.065 115.700 0.044 0.000 2.374 423 S HA -0.219 4.251 4.470 0.000 0.000 0.227 423 S C 1.874 176.507 174.600 0.055 0.000 1.037 423 S CA 1.463 59.744 58.200 0.135 0.000 1.024 423 S CB -0.510 62.748 63.200 0.096 0.000 0.861 423 S HN 0.371 nan 8.310 nan 0.000 0.456 424 N N 1.414 120.107 118.700 -0.012 0.000 2.069 424 N HA -0.105 4.635 4.740 0.000 0.000 0.191 424 N C 1.952 177.496 175.510 0.056 0.000 1.031 424 N CA 1.643 54.698 53.050 0.008 0.000 0.852 424 N CB -0.996 37.491 38.487 -0.001 0.000 1.018 424 N HN 0.547 nan 8.380 nan 0.000 0.423 425 C N -0.095 119.197 119.300 -0.014 0.000 2.425 425 C HA -0.033 4.427 4.460 0.000 0.000 0.277 425 C C 2.379 177.398 174.990 0.048 0.000 1.280 425 C CA -0.196 58.847 59.018 0.042 0.000 1.744 425 C CB -1.704 26.070 27.740 0.056 0.000 1.989 425 C HN 0.323 nan 8.230 nan 0.000 0.491 426 Y N 1.938 122.319 120.300 0.136 0.000 2.200 426 Y HA -0.101 4.450 4.550 0.001 0.000 0.290 426 Y C 2.603 178.528 175.900 0.042 0.000 1.137 426 Y CA 1.435 59.578 58.100 0.072 0.000 1.163 426 Y CB -0.891 37.599 38.460 0.050 0.000 0.988 426 Y HN 0.331 nan 8.280 nan 0.000 0.518 427 K N -0.649 119.859 120.400 0.179 0.000 2.057 427 K HA -0.259 4.061 4.320 0.000 0.000 0.207 427 K C 2.101 178.741 176.600 0.067 0.000 1.049 427 K CA 1.696 58.042 56.287 0.099 0.000 0.931 427 K CB -0.544 32.000 32.500 0.072 0.000 0.714 427 K HN 0.346 nan 8.250 nan 0.000 0.440 428 Y N 1.125 121.428 120.300 0.004 0.000 2.420 428 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 428 Y C -0.147 175.738 175.900 -0.025 0.000 1.119 428 Y CA 0.432 58.531 58.100 -0.001 0.000 1.229 428 Y CB 0.385 38.894 38.460 0.082 0.000 1.026 428 Y HN 0.011 nan 8.280 nan 0.000 0.554 429 N N 1.508 120.115 118.700 -0.154 0.000 2.362 429 N HA 0.274 5.014 4.740 0.000 0.000 0.298 429 N C -2.835 172.517 175.510 -0.263 0.000 1.048 429 N CA -1.579 51.294 53.050 -0.295 0.000 0.858 429 N CB 1.476 39.911 38.487 -0.086 0.000 1.218 429 N HN -0.043 nan 8.380 nan 0.000 0.488 430 P HA 0.134 nan 4.420 nan 0.000 0.270 430 P C -1.637 175.643 177.300 -0.034 0.000 1.223 430 P CA -0.870 62.118 63.100 -0.187 0.000 0.785 430 P CB 0.306 31.916 31.700 -0.150 0.000 0.923 431 P HA -0.157 nan 4.420 nan 0.000 0.222 431 P C 0.442 177.790 177.300 0.080 0.000 1.147 431 P CA 1.493 64.620 63.100 0.045 0.000 0.790 431 P CB -0.111 31.598 31.700 0.016 0.000 0.780 432 D N -2.793 117.678 120.400 0.118 0.000 2.368 432 D HA -0.034 4.606 4.640 0.000 0.000 0.218 432 D C 0.406 176.812 176.300 0.177 0.000 1.112 432 D CA -0.292 53.780 54.000 0.120 0.000 0.834 432 D CB -1.167 39.683 40.800 0.084 0.000 0.953 432 D HN 0.246 nan 8.370 nan 0.000 0.505 433 H N 0.582 119.673 119.070 0.035 0.000 2.562 433 H HA 0.018 4.574 4.556 0.000 0.000 0.352 433 H C 0.470 175.829 175.328 0.052 0.000 1.125 433 H CA -0.442 55.631 56.048 0.041 0.000 1.379 433 H CB 1.869 31.656 29.762 0.042 0.000 1.464 433 H HN -0.066 nan 8.280 nan 0.000 0.563 434 D N 1.724 122.202 120.400 0.130 0.000 2.123 434 D HA -0.177 4.463 4.640 0.000 0.000 0.196 434 D C 2.059 178.420 176.300 0.102 0.000 0.992 434 D CA 0.878 54.940 54.000 0.103 0.000 0.833 434 D CB -0.050 40.806 40.800 0.094 0.000 0.954 434 D HN 0.311 nan 8.370 nan 0.000 0.455 435 V N -0.462 119.508 119.914 0.093 0.000 2.469 435 V HA -0.211 3.909 4.120 0.000 0.000 0.251 435 V C 2.283 178.458 176.094 0.134 0.000 1.064 435 V CA 1.511 63.820 62.300 0.015 0.000 1.066 435 V CB -0.220 31.570 31.823 -0.054 0.000 0.667 435 V HN 0.128 nan 8.190 nan 0.000 0.461 436 V N 0.663 120.684 119.914 0.178 0.000 2.233 436 V HA -0.256 3.864 4.120 0.000 0.000 0.247 436 V C 2.853 179.084 176.094 0.228 0.000 1.050 436 V CA 2.324 64.773 62.300 0.248 0.000 1.010 436 V CB -1.481 30.480 31.823 0.230 0.000 0.637 436 V HN 0.649 nan 8.190 nan 0.000 0.444 437 A N -0.730 122.174 122.820 0.141 0.000 1.940 437 A HA -0.278 4.042 4.320 0.000 0.000 0.219 437 A C 2.234 179.854 177.584 0.059 0.000 1.176 437 A CA 2.428 54.511 52.037 0.077 0.000 0.631 437 A CB -0.572 18.455 19.000 0.045 0.000 0.814 437 A HN 0.536 nan 8.150 nan 0.000 0.446 438 M N -0.828 118.842 119.600 0.116 0.000 2.213 438 M HA -0.134 4.347 4.480 0.000 0.000 0.263 438 M C 2.489 178.935 176.300 0.243 0.000 1.062 438 M CA 1.262 56.667 55.300 0.176 0.000 1.105 438 M CB -0.357 32.349 32.600 0.176 0.000 1.385 438 M HN 0.512 nan 8.290 nan 0.000 0.417 439 A N 0.681 123.661 122.820 0.266 0.000 1.873 439 A HA -0.136 4.184 4.320 0.000 0.000 0.215 439 A C 2.117 179.634 177.584 -0.113 0.000 1.186 439 A CA 1.423 53.531 52.037 0.117 0.000 0.616 439 A CB -0.504 18.565 19.000 0.114 0.000 0.823 439 A HN 0.412 nan 8.150 nan 0.000 0.442 440 R N -0.104 120.407 120.500 0.018 0.000 2.096 440 R HA -0.079 4.261 4.340 0.000 0.000 0.235 440 R C 2.205 178.387 176.300 -0.197 0.000 1.127 440 R CA 1.579 57.617 56.100 -0.103 0.000 0.968 440 R CB -0.267 29.995 30.300 -0.063 0.000 0.861 440 R HN 0.488 nan 8.270 nan 0.000 0.440 441 K N 0.403 120.672 120.400 -0.218 0.000 2.032 441 K HA -0.160 4.160 4.320 0.000 0.000 0.209 441 K C 2.001 178.476 176.600 -0.209 0.000 1.048 441 K CA 1.183 57.248 56.287 -0.370 0.000 0.927 441 K CB -0.256 31.694 32.500 -0.917 0.000 0.712 441 K HN 0.011 nan 8.250 nan 0.000 0.441 442 L N 1.664 122.872 121.223 -0.023 0.000 2.083 442 L HA -0.189 4.151 4.340 0.000 0.000 0.209 442 L C 2.373 179.196 176.870 -0.078 0.000 1.083 442 L CA 1.677 56.593 54.840 0.127 0.000 0.752 442 L CB -0.402 41.804 42.059 0.246 0.000 0.899 442 L HN 0.195 nan 8.230 nan 0.000 0.433 443 Q N -1.206 118.286 119.800 -0.514 0.000 2.297 443 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 443 Q C 1.440 177.358 176.000 -0.137 0.000 0.962 443 Q CA 1.293 56.721 55.803 -0.625 0.000 0.879 443 Q CB 0.094 28.139 28.738 -1.154 0.000 0.947 443 Q HN 0.505 nan 8.270 nan 0.000 0.462 444 D N -0.450 119.888 120.400 -0.105 0.000 2.144 444 D HA -0.125 4.515 4.640 0.000 0.000 0.200 444 D C 1.829 178.180 176.300 0.085 0.000 0.978 444 D CA 0.903 54.893 54.000 -0.018 0.000 0.833 444 D CB -0.017 40.750 40.800 -0.055 0.000 0.961 444 D HN 0.123 nan 8.370 nan 0.000 0.470 445 V N 0.887 120.851 119.914 0.083 0.000 2.343 445 V HA -0.219 3.901 4.120 0.000 0.000 0.247 445 V C 2.102 178.352 176.094 0.259 0.000 1.051 445 V CA 1.299 63.702 62.300 0.172 0.000 1.036 445 V CB -0.485 31.326 31.823 -0.019 0.000 0.654 445 V HN 0.108 nan 8.190 nan 0.000 0.451 446 F N 1.268 121.292 119.950 0.124 0.000 2.074 446 F HA -0.088 4.439 4.527 -0.001 0.000 0.293 446 F C 2.505 178.415 175.800 0.183 0.000 1.116 446 F CA 1.750 59.842 58.000 0.154 0.000 1.212 446 F CB -0.368 38.729 39.000 0.162 0.000 0.998 446 F HN 0.077 nan 8.300 nan 0.000 0.471 447 E N 0.360 120.515 120.200 -0.075 0.000 2.171 447 E HA -0.262 4.088 4.350 0.000 0.000 0.197 447 E C 2.081 178.655 176.600 -0.044 0.000 0.997 447 E CA 1.687 58.023 56.400 -0.106 0.000 0.810 447 E CB -0.947 28.805 29.700 0.087 0.000 0.738 447 E HN 0.635 nan 8.360 nan 0.000 0.467 448 F N 1.487 121.383 119.950 -0.089 0.000 2.098 448 F HA -0.037 4.489 4.527 -0.001 0.000 0.294 448 F C 2.273 178.047 175.800 -0.043 0.000 1.107 448 F CA 1.176 59.148 58.000 -0.046 0.000 1.234 448 F CB -0.177 38.816 39.000 -0.013 0.000 1.002 448 F HN -0.226 nan 8.300 nan 0.000 0.472 449 R N -1.104 119.058 120.500 -0.563 0.000 2.235 449 R HA -0.155 4.185 4.340 0.000 0.000 0.213 449 R C 1.941 178.062 176.300 -0.299 0.000 1.059 449 R CA 1.179 56.856 56.100 -0.706 0.000 0.997 449 R CB -0.658 29.483 30.300 -0.265 0.000 0.884 449 R HN 0.486 nan 8.270 nan 0.000 0.462 450 Y N 0.363 120.394 120.300 -0.449 0.000 2.365 450 Y HA 0.071 4.620 4.550 -0.002 0.000 0.293 450 Y C 2.036 177.813 175.900 -0.205 0.000 1.119 450 Y CA 0.694 58.583 58.100 -0.353 0.000 1.203 450 Y CB -0.021 37.929 38.460 -0.850 0.000 1.026 450 Y HN -0.040 nan 8.280 nan 0.000 0.549 451 A N -0.029 122.608 122.820 -0.306 0.000 2.014 451 A HA -0.019 4.301 4.320 0.000 0.000 0.218 451 A C 1.584 178.995 177.584 -0.289 0.000 1.163 451 A CA 0.937 52.801 52.037 -0.290 0.000 0.652 451 A CB -0.239 18.685 19.000 -0.127 0.000 0.808 451 A HN 0.177 nan 8.150 nan 0.000 0.449 452 K N -0.173 120.038 120.400 -0.315 0.000 2.596 452 K HA 0.228 4.548 4.320 0.000 0.000 0.211 452 K C 0.046 176.449 176.600 -0.329 0.000 1.046 452 K CA -0.108 56.011 56.287 -0.280 0.000 1.202 452 K CB -0.527 31.777 32.500 -0.327 0.000 0.925 452 K HN 0.646 nan 8.250 nan 0.000 0.486 453 M N 2.399 121.736 119.600 -0.438 0.000 2.184 453 M HA 0.181 4.661 4.480 0.000 0.000 0.351 453 M C -2.218 173.789 176.300 -0.487 0.000 1.395 453 M CA -1.430 53.414 55.300 -0.760 0.000 1.117 453 M CB 0.599 32.806 32.600 -0.656 0.000 1.708 453 M HN -0.146 nan 8.290 nan 0.000 0.468 454 P HA 0.481 nan 4.420 nan 0.000 0.269 454 P C -0.970 176.204 177.300 -0.210 0.000 1.215 454 P CA 0.557 63.504 63.100 -0.255 0.000 0.780 454 P CB 0.433 32.012 31.700 -0.202 0.000 0.898 455 D N 0.000 120.314 120.400 -0.144 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 40.727 40.800 -0.122 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683