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_A 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 0.000 176.611 176.600 0.018 0.000 1.382 348 E CA 0.000 56.407 56.400 0.011 0.000 0.976 348 E CB 0.000 29.701 29.700 0.002 0.000 0.812 349 Q N 0.442 120.249 119.800 0.013 0.000 2.265 349 Q HA -0.318 4.039 4.340 0.029 0.000 0.219 349 Q C 2.401 178.426 176.000 0.041 0.000 1.031 349 Q CA 2.415 58.236 55.803 0.030 0.000 0.949 349 Q CB -0.734 28.017 28.738 0.022 0.000 1.022 349 Q HN 0.697 nan 8.270 nan 0.000 0.419 350 L N 0.627 121.860 121.223 0.015 0.000 2.081 350 L HA -0.267 4.090 4.340 0.029 0.000 0.212 350 L C 2.538 179.380 176.870 -0.047 0.000 1.080 350 L CA 2.046 56.870 54.840 -0.027 0.000 0.754 350 L CB -0.695 41.373 42.059 0.015 0.000 0.893 350 L HN 0.365 nan 8.230 nan 0.000 0.433 351 K N -0.611 119.789 120.400 -0.000 0.000 2.097 351 K HA -0.273 4.064 4.320 0.029 0.000 0.206 351 K C 2.009 178.618 176.600 0.014 0.000 1.049 351 K CA 2.010 58.301 56.287 0.007 0.000 0.933 351 K CB -0.496 32.022 32.500 0.029 0.000 0.717 351 K HN 0.280 nan 8.250 nan 0.000 0.442 352 H N -0.157 118.877 119.070 -0.060 0.000 2.470 352 H HA 0.108 4.682 4.556 0.030 0.000 0.289 352 H C 1.397 176.679 175.328 -0.077 0.000 1.033 352 H CA 1.298 57.317 56.048 -0.048 0.000 1.331 352 H CB -0.146 29.590 29.762 -0.043 0.000 1.414 352 H HN 0.349 nan 8.280 nan 0.000 0.545 353 C N 0.358 119.547 119.300 -0.186 0.000 2.446 353 C HA -0.096 4.381 4.460 0.029 0.000 0.277 353 C C 2.589 177.312 174.990 -0.446 0.000 1.275 353 C CA 0.902 59.600 59.018 -0.533 0.000 1.727 353 C CB -0.743 26.478 27.740 -0.866 0.000 2.010 353 C HN 0.683 nan 8.230 nan 0.000 0.486 354 N N 0.897 119.452 118.700 -0.242 0.000 2.061 354 N HA -0.119 4.639 4.740 0.029 0.000 0.193 354 N C 1.922 177.392 175.510 -0.066 0.000 1.030 354 N CA 2.007 54.992 53.050 -0.109 0.000 0.856 354 N CB -0.763 37.691 38.487 -0.056 0.000 1.023 354 N HN 0.619 nan 8.380 nan 0.000 0.424 355 G N 1.225 109.965 108.800 -0.100 0.000 2.422 355 G HA2 -0.157 3.820 3.960 0.029 0.000 0.218 355 G HA3 -0.157 3.820 3.960 0.029 0.000 0.218 355 G C 1.754 176.628 174.900 -0.044 0.000 1.146 355 G CA 0.349 45.403 45.100 -0.077 0.000 0.769 355 G HN 0.270 nan 8.290 nan 0.000 0.547 356 I N 0.175 120.702 120.570 -0.072 0.000 2.179 356 I HA -0.125 4.063 4.170 0.029 0.000 0.242 356 I C 2.687 178.928 176.117 0.207 0.000 1.088 356 I CA 0.405 61.764 61.300 0.098 0.000 1.357 356 I CB -0.225 37.906 38.000 0.218 0.000 1.051 356 I HN 0.088 nan 8.210 nan 0.000 0.409 357 L N 1.104 122.443 121.223 0.194 0.000 1.978 357 L HA -0.293 4.065 4.340 0.029 0.000 0.218 357 L C 2.639 179.595 176.870 0.144 0.000 1.075 357 L CA 2.120 57.079 54.840 0.198 0.000 0.767 357 L CB -0.875 41.278 42.059 0.157 0.000 0.890 357 L HN 0.310 nan 8.230 nan 0.000 0.434 358 K N -0.566 119.893 120.400 0.098 0.000 2.097 358 K HA -0.242 4.095 4.320 0.029 0.000 0.206 358 K C 1.830 178.503 176.600 0.121 0.000 1.049 358 K CA 1.370 57.709 56.287 0.086 0.000 0.933 358 K CB -0.109 32.424 32.500 0.056 0.000 0.717 358 K HN 0.264 nan 8.250 nan 0.000 0.442 359 E N 1.570 121.853 120.200 0.138 0.000 2.085 359 E HA -0.145 4.223 4.350 0.029 0.000 0.194 359 E C 1.862 178.620 176.600 0.263 0.000 0.994 359 E CA 1.134 57.653 56.400 0.199 0.000 0.801 359 E CB -0.247 29.563 29.700 0.182 0.000 0.743 359 E HN 0.236 nan 8.360 nan 0.000 0.453 360 L N -0.195 121.154 121.223 0.210 0.000 2.201 360 L HA -0.059 4.298 4.340 0.029 0.000 0.212 360 L C 2.199 179.221 176.870 0.253 0.000 1.105 360 L CA 0.627 55.584 54.840 0.195 0.000 0.775 360 L CB -0.277 41.883 42.059 0.168 0.000 0.913 360 L HN 0.182 nan 8.230 nan 0.000 0.440 361 L N -0.498 120.854 121.223 0.215 0.000 2.558 361 L HA 0.053 4.410 4.340 0.029 0.000 0.225 361 L C 1.458 178.415 176.870 0.145 0.000 1.128 361 L CA -0.282 54.666 54.840 0.179 0.000 0.868 361 L CB -0.127 41.969 42.059 0.063 0.000 1.006 361 L HN 0.273 nan 8.230 nan 0.000 0.454 362 S N -1.269 114.541 115.700 0.184 0.000 2.614 362 S HA 0.102 4.590 4.470 0.029 0.000 0.265 362 S C 0.961 175.628 174.600 0.111 0.000 1.303 362 S CA -0.639 57.634 58.200 0.121 0.000 1.000 362 S CB 1.716 64.988 63.200 0.120 0.000 0.935 362 S HN -0.036 nan 8.310 nan 0.000 0.551 363 K N 1.362 121.795 120.400 0.055 0.000 2.057 363 K HA -0.061 4.276 4.320 0.029 0.000 0.206 363 K C 2.059 178.661 176.600 0.004 0.000 1.050 363 K CA 1.805 58.120 56.287 0.046 0.000 0.935 363 K CB -0.667 31.849 32.500 0.026 0.000 0.715 363 K HN 0.778 nan 8.250 nan 0.000 0.439 364 K N -0.489 119.873 120.400 -0.063 0.000 2.148 364 K HA -0.263 4.075 4.320 0.029 0.000 0.213 364 K C 1.168 177.587 176.600 -0.302 0.000 1.050 364 K CA 2.099 58.265 56.287 -0.200 0.000 0.932 364 K CB -0.211 32.094 32.500 -0.325 0.000 0.717 364 K HN 0.420 nan 8.250 nan 0.000 0.462 365 H N -1.735 117.315 119.070 -0.035 0.000 2.652 365 H HA 0.239 4.813 4.556 0.030 0.000 0.274 365 H C 1.706 176.777 175.328 -0.427 0.000 1.021 365 H CA 0.522 56.384 56.048 -0.310 0.000 1.187 365 H CB 0.455 30.124 29.762 -0.156 0.000 1.505 365 H HN 0.337 nan 8.280 nan 0.000 0.530 366 A N 1.672 124.499 122.820 0.011 0.000 1.985 366 A HA -0.283 4.054 4.320 0.029 0.000 0.223 366 A C 2.619 180.260 177.584 0.095 0.000 1.189 366 A CA 1.981 54.100 52.037 0.137 0.000 0.658 366 A CB -0.736 18.396 19.000 0.221 0.000 0.820 366 A HN 0.432 nan 8.150 nan 0.000 0.464 367 A N -1.341 121.478 122.820 -0.002 0.000 2.019 367 A HA 0.021 4.359 4.320 0.029 0.000 0.219 367 A C 1.765 179.522 177.584 0.289 0.000 1.164 367 A CA 1.605 53.760 52.037 0.197 0.000 0.644 367 A CB -0.612 18.529 19.000 0.237 0.000 0.805 367 A HN 1.203 nan 8.150 nan 0.000 0.449 368 Y N -5.207 115.214 120.300 0.203 0.000 2.563 368 Y HA 0.717 5.284 4.550 0.028 0.000 0.250 368 Y C 1.640 177.557 175.900 0.028 0.000 1.126 368 Y CA -0.159 57.989 58.100 0.081 0.000 1.231 368 Y CB -0.346 38.181 38.460 0.112 0.000 1.288 368 Y HN 0.101 nan 8.280 nan 0.000 0.537 369 A N 1.854 124.555 122.820 -0.198 0.000 2.063 369 A HA 0.042 4.379 4.320 0.029 0.000 0.211 369 A C 1.793 179.046 177.584 -0.551 0.000 1.177 369 A CA 0.436 52.413 52.037 -0.100 0.000 0.759 369 A CB -1.113 17.867 19.000 -0.032 0.000 0.857 369 A HN 0.744 nan 8.150 nan 0.000 0.468 370 W N 1.274 122.181 121.300 -0.655 0.000 2.308 370 W HA -0.162 4.514 4.660 0.027 0.000 0.301 370 W C -1.595 174.500 176.519 -0.706 0.000 1.220 370 W CA 1.793 58.566 57.345 -0.952 0.000 1.240 370 W CB -2.266 27.001 29.460 -0.321 0.000 1.142 370 W HN 0.287 nan 8.180 nan 0.000 0.521 371 P HA -0.083 nan 4.420 nan 0.000 0.226 371 P C 0.974 177.536 177.300 -1.230 0.000 1.153 371 P CA 1.375 63.571 63.100 -1.508 0.000 0.777 371 P CB -0.651 29.874 31.700 -1.959 0.000 0.794 372 F N -4.003 115.683 119.950 -0.440 0.000 2.727 372 F HA 0.127 4.664 4.527 0.017 0.000 0.302 372 F C 1.792 177.530 175.800 -0.103 0.000 1.097 372 F CA -0.048 57.789 58.000 -0.272 0.000 1.330 372 F CB -0.831 38.002 39.000 -0.278 0.000 1.084 372 F HN -0.171 nan 8.300 nan 0.000 0.578 373 Y N 1.160 121.476 120.300 0.027 0.000 2.128 373 Y HA -0.095 4.467 4.550 0.019 0.000 0.284 373 Y C 1.073 176.984 175.900 0.019 0.000 1.154 373 Y CA 0.553 58.682 58.100 0.050 0.000 1.149 373 Y CB -0.714 37.791 38.460 0.075 0.000 0.976 373 Y HN -0.045 nan 8.280 nan 0.000 0.505 374 K N -1.429 119.064 120.400 0.155 0.000 2.433 374 K HA 0.372 4.710 4.320 0.029 0.000 0.252 374 K C -2.800 173.805 176.600 0.008 0.000 1.015 374 K CA -2.243 54.089 56.287 0.074 0.000 0.860 374 K CB 1.506 34.050 32.500 0.074 0.000 1.359 374 K HN -0.333 nan 8.250 nan 0.000 0.452 375 P HA -0.067 nan 4.420 nan 0.000 0.266 375 P C -0.653 176.591 177.300 -0.092 0.000 1.193 375 P CA -0.230 62.853 63.100 -0.029 0.000 0.770 375 P CB 0.319 32.023 31.700 0.005 0.000 0.836 376 V N 3.095 122.896 119.914 -0.189 0.000 2.644 376 V HA -0.113 4.024 4.120 0.029 0.000 0.305 376 V C 1.017 176.944 176.094 -0.278 0.000 1.053 376 V CA 0.929 63.009 62.300 -0.366 0.000 1.186 376 V CB -0.307 31.020 31.823 -0.827 0.000 0.895 376 V HN 0.561 nan 8.190 nan 0.000 0.490 377 D N 4.198 124.464 120.400 -0.223 0.000 2.524 377 D HA 0.438 5.096 4.640 0.029 0.000 0.222 377 D C 0.895 177.102 176.300 -0.155 0.000 1.142 377 D CA 0.277 54.201 54.000 -0.126 0.000 0.973 377 D CB 1.212 41.972 40.800 -0.067 0.000 1.025 377 D HN 0.594 nan 8.370 nan 0.000 0.519 378 A N 2.308 125.033 122.820 -0.159 0.000 1.865 378 A HA -0.203 4.134 4.320 0.029 0.000 0.217 378 A C 2.278 179.839 177.584 -0.039 0.000 1.191 378 A CA 1.743 53.692 52.037 -0.148 0.000 0.623 378 A CB -0.423 18.564 19.000 -0.020 0.000 0.826 378 A HN 0.520 nan 8.150 nan 0.000 0.444 379 S N 0.098 115.808 115.700 0.017 0.000 2.368 379 S HA -0.192 4.296 4.470 0.029 0.000 0.226 379 S C 2.247 176.848 174.600 0.002 0.000 1.044 379 S CA 1.671 59.884 58.200 0.022 0.000 1.062 379 S CB -0.651 62.564 63.200 0.026 0.000 0.931 379 S HN 0.892 nan 8.310 nan 0.000 0.440 380 A N 0.678 123.488 122.820 -0.016 0.000 2.014 380 A HA 0.175 4.512 4.320 0.029 0.000 0.218 380 A C 1.965 179.537 177.584 -0.020 0.000 1.163 380 A CA 0.810 52.838 52.037 -0.015 0.000 0.652 380 A CB -0.462 18.527 19.000 -0.018 0.000 0.808 380 A HN 0.475 nan 8.150 nan 0.000 0.449 381 L N -1.344 119.853 121.223 -0.043 0.000 2.509 381 L HA 0.195 4.553 4.340 0.029 0.000 0.222 381 L C 1.488 178.342 176.870 -0.027 0.000 1.123 381 L CA 0.490 55.305 54.840 -0.043 0.000 0.856 381 L CB -0.287 41.714 42.059 -0.095 0.000 0.985 381 L HN 0.540 nan 8.230 nan 0.000 0.456 382 G N 1.575 110.363 108.800 -0.020 0.000 2.256 382 G HA2 -0.261 3.716 3.960 0.029 0.000 0.272 382 G HA3 -0.261 3.716 3.960 0.029 0.000 0.272 382 G C 0.044 174.916 174.900 -0.046 0.000 1.076 382 G CA -0.163 44.937 45.100 -0.000 0.000 0.882 382 G HN 0.293 nan 8.290 nan 0.000 0.497 383 L N 0.879 122.060 121.223 -0.069 0.000 2.504 383 L HA 0.338 4.695 4.340 0.029 0.000 0.249 383 L C 1.554 178.384 176.870 -0.066 0.000 1.120 383 L CA -0.740 54.034 54.840 -0.111 0.000 0.997 383 L CB -0.114 41.889 42.059 -0.093 0.000 1.349 383 L HN 0.452 nan 8.230 nan 0.000 0.439 384 H N -1.041 118.092 119.070 0.106 0.000 2.568 384 H HA -0.122 4.451 4.556 0.029 0.000 0.281 384 H C 1.060 176.464 175.328 0.127 0.000 1.028 384 H CA 1.045 57.157 56.048 0.106 0.000 1.199 384 H CB -0.295 29.514 29.762 0.078 0.000 1.352 384 H HN 0.643 nan 8.280 nan 0.000 0.605 385 D N -1.184 119.322 120.400 0.178 0.000 2.469 385 D HA -0.127 4.530 4.640 0.029 0.000 0.213 385 D C 1.527 177.944 176.300 0.195 0.000 1.135 385 D CA -0.462 53.687 54.000 0.248 0.000 0.834 385 D CB -0.886 40.059 40.800 0.242 0.000 1.009 385 D HN 0.432 nan 8.370 nan 0.000 0.507 386 Y N 1.861 122.139 120.300 -0.037 0.000 2.165 386 Y HA -0.248 4.303 4.550 0.002 0.000 0.286 386 Y C 1.705 177.418 175.900 -0.311 0.000 1.155 386 Y CA 2.198 60.089 58.100 -0.347 0.000 1.164 386 Y CB -0.342 37.669 38.460 -0.747 0.000 0.978 386 Y HN 0.051 nan 8.280 nan 0.000 0.513 387 H N -0.858 118.197 119.070 -0.025 0.000 2.462 387 H HA -0.101 4.457 4.556 0.003 0.000 0.292 387 H C 1.852 177.129 175.328 -0.085 0.000 1.049 387 H CA 1.262 57.263 56.048 -0.079 0.000 1.334 387 H CB -0.029 29.744 29.762 0.019 0.000 1.404 387 H HN 0.399 nan 8.280 nan 0.000 0.544 388 D N 0.224 120.660 120.400 0.060 0.000 2.178 388 D HA -0.105 4.552 4.640 0.029 0.000 0.201 388 D C 1.847 178.142 176.300 -0.009 0.000 0.980 388 D CA 1.074 55.096 54.000 0.036 0.000 0.842 388 D CB 0.259 41.099 40.800 0.067 0.000 0.948 388 D HN 0.439 nan 8.370 nan 0.000 0.472 389 I N 0.473 121.015 120.570 -0.047 0.000 2.556 389 I HA -0.063 4.124 4.170 0.029 0.000 0.251 389 I C 0.674 176.713 176.117 -0.130 0.000 1.105 389 I CA 0.254 61.522 61.300 -0.053 0.000 1.436 389 I CB 0.494 38.513 38.000 0.033 0.000 1.139 389 I HN -0.174 nan 8.210 nan 0.000 0.438 390 I N 2.829 123.201 120.570 -0.330 0.000 2.269 390 I HA 0.082 4.270 4.170 0.029 0.000 0.293 390 I C 0.962 176.950 176.117 -0.216 0.000 1.106 390 I CA 0.098 61.181 61.300 -0.362 0.000 1.248 390 I CB 0.724 38.241 38.000 -0.805 0.000 1.444 390 I HN 0.125 nan 8.210 nan 0.000 0.497 391 K N 3.861 124.191 120.400 -0.117 0.000 2.296 391 K HA 0.021 4.358 4.320 0.029 0.000 0.200 391 K C 0.462 176.826 176.600 -0.395 0.000 1.048 391 K CA 0.943 57.118 56.287 -0.186 0.000 0.966 391 K CB 0.065 32.472 32.500 -0.156 0.000 0.754 391 K HN 0.482 nan 8.250 nan 0.000 0.466 392 H N 0.645 119.700 119.070 -0.025 0.000 2.423 392 H HA 0.287 4.853 4.556 0.017 0.000 0.237 392 H C -2.433 172.890 175.328 -0.008 0.000 1.391 392 H CA -2.247 53.795 56.048 -0.010 0.000 1.453 392 H CB 0.842 30.594 29.762 -0.017 0.000 1.484 392 H HN -0.097 nan 8.280 nan 0.000 0.505 393 P HA 0.034 nan 4.420 nan 0.000 0.268 393 P C -0.045 177.293 177.300 0.063 0.000 1.205 393 P CA -0.041 63.117 63.100 0.097 0.000 0.771 393 P CB 0.684 32.479 31.700 0.158 0.000 0.858 394 M N 2.858 122.474 119.600 0.027 0.000 2.465 394 M HA 0.425 4.923 4.480 0.029 0.000 0.284 394 M C -2.020 174.248 176.300 -0.053 0.000 1.212 394 M CA -0.612 54.674 55.300 -0.024 0.000 0.910 394 M CB 1.997 34.552 32.600 -0.075 0.000 1.725 394 M HN 0.485 nan 8.290 nan 0.000 0.477 395 D N 2.841 123.207 120.400 -0.056 0.000 2.639 395 D HA 0.251 4.908 4.640 0.029 0.000 0.271 395 D C -0.333 175.947 176.300 -0.034 0.000 1.254 395 D CA -0.543 53.433 54.000 -0.040 0.000 0.810 395 D CB 0.782 41.581 40.800 -0.003 0.000 1.351 395 D HN 0.660 nan 8.370 nan 0.000 0.427 396 L N 0.637 121.864 121.223 0.005 0.000 2.141 396 L HA -0.156 4.201 4.340 0.029 0.000 0.209 396 L C 2.699 179.609 176.870 0.066 0.000 1.094 396 L CA 1.740 56.599 54.840 0.031 0.000 0.763 396 L CB -0.489 41.635 42.059 0.107 0.000 0.908 396 L HN 0.570 nan 8.230 nan 0.000 0.437 397 S N -1.228 114.514 115.700 0.071 0.000 2.382 397 S HA -0.181 4.307 4.470 0.029 0.000 0.228 397 S C 1.926 176.553 174.600 0.045 0.000 1.027 397 S CA 1.692 59.925 58.200 0.056 0.000 0.991 397 S CB -0.603 62.626 63.200 0.049 0.000 0.823 397 S HN 0.350 nan 8.310 nan 0.000 0.469 398 T N 2.129 116.705 114.554 0.036 0.000 2.821 398 T HA 0.022 4.390 4.350 0.029 0.000 0.267 398 T C 1.885 176.623 174.700 0.063 0.000 1.046 398 T CA 1.345 63.464 62.100 0.033 0.000 1.139 398 T CB -0.528 68.353 68.868 0.021 0.000 0.871 398 T HN 0.309 nan 8.240 nan 0.000 0.454 399 V N 1.568 121.535 119.914 0.088 0.000 2.407 399 V HA -0.147 3.991 4.120 0.029 0.000 0.248 399 V C 2.496 178.742 176.094 0.253 0.000 1.055 399 V CA 1.518 63.943 62.300 0.208 0.000 1.049 399 V CB -0.531 31.356 31.823 0.107 0.000 0.662 399 V HN 0.309 nan 8.190 nan 0.000 0.455 400 K N 1.270 121.763 120.400 0.155 0.000 2.002 400 K HA -0.201 4.136 4.320 0.029 0.000 0.209 400 K C 2.319 178.971 176.600 0.088 0.000 1.048 400 K CA 1.969 58.333 56.287 0.129 0.000 0.930 400 K CB -0.538 32.012 32.500 0.084 0.000 0.714 400 K HN 0.388 nan 8.250 nan 0.000 0.438 401 R N 0.589 121.120 120.500 0.051 0.000 2.105 401 R HA -0.131 4.227 4.340 0.029 0.000 0.239 401 R C 1.845 178.136 176.300 -0.015 0.000 1.135 401 R CA 1.919 58.028 56.100 0.015 0.000 0.967 401 R CB -0.170 30.133 30.300 0.004 0.000 0.861 401 R HN 0.118 nan 8.270 nan 0.000 0.442 402 K N -0.318 120.060 120.400 -0.037 0.000 2.283 402 K HA -0.137 4.200 4.320 0.029 0.000 0.202 402 K C 1.946 178.455 176.600 -0.153 0.000 1.048 402 K CA 1.454 57.620 56.287 -0.202 0.000 0.948 402 K CB -0.047 32.175 32.500 -0.463 0.000 0.742 402 K HN 0.180 nan 8.250 nan 0.000 0.458 403 M N 1.141 120.779 119.600 0.063 0.000 2.216 403 M HA -0.070 4.428 4.480 0.029 0.000 0.264 403 M C 1.386 177.716 176.300 0.051 0.000 1.080 403 M CA 1.633 57.014 55.300 0.134 0.000 1.153 403 M CB 0.225 32.939 32.600 0.191 0.000 1.356 403 M HN -0.007 nan 8.290 nan 0.000 0.432 404 E N -0.255 119.966 120.200 0.034 0.000 2.209 404 E HA -0.194 4.174 4.350 0.029 0.000 0.196 404 E C 1.160 177.760 176.600 0.000 0.000 0.993 404 E CA 1.382 57.791 56.400 0.016 0.000 0.819 404 E CB -0.481 29.226 29.700 0.013 0.000 0.745 404 E HN 0.688 nan 8.360 nan 0.000 0.477 405 N N 0.116 118.805 118.700 -0.018 0.000 2.336 405 N HA 0.078 4.836 4.740 0.029 0.000 0.189 405 N C -0.413 175.077 175.510 -0.034 0.000 1.113 405 N CA -0.156 52.875 53.050 -0.031 0.000 0.858 405 N CB 0.309 38.764 38.487 -0.053 0.000 0.970 405 N HN -0.004 nan 8.380 nan 0.000 0.471 406 R N -0.065 120.421 120.500 -0.024 0.000 3.770 406 R HA -0.162 4.195 4.340 0.029 0.000 0.305 406 R C -0.677 175.599 176.300 -0.039 0.000 1.184 406 R CA 0.427 56.524 56.100 -0.005 0.000 0.823 406 R CB -1.829 28.476 30.300 0.009 0.000 1.285 406 R HN 0.286 nan 8.270 nan 0.000 0.499 407 D N -0.204 120.113 120.400 -0.139 0.000 2.348 407 D HA -0.045 4.613 4.640 0.029 0.000 0.216 407 D C 0.063 176.242 176.300 -0.202 0.000 0.970 407 D CA 1.141 55.023 54.000 -0.197 0.000 0.889 407 D CB 0.026 40.660 40.800 -0.277 0.000 0.912 407 D HN 0.275 nan 8.370 nan 0.000 0.524 408 Y N 0.020 120.356 120.300 0.059 0.000 2.326 408 Y HA 0.302 4.865 4.550 0.022 0.000 0.337 408 Y C 1.591 177.528 175.900 0.062 0.000 1.023 408 Y CA -0.595 57.552 58.100 0.078 0.000 1.143 408 Y CB 0.924 39.463 38.460 0.131 0.000 1.183 408 Y HN -0.328 nan 8.280 nan 0.000 0.485 409 R N 0.912 121.541 120.500 0.215 0.000 2.193 409 R HA 0.002 4.359 4.340 0.029 0.000 0.213 409 R C -0.550 175.829 176.300 0.132 0.000 1.055 409 R CA 1.226 57.405 56.100 0.133 0.000 0.995 409 R CB 0.117 30.477 30.300 0.100 0.000 0.893 409 R HN 0.889 nan 8.270 nan 0.000 0.459 410 D N -3.855 116.646 120.400 0.169 0.000 2.713 410 D HA 0.132 4.789 4.640 0.029 0.000 0.306 410 D C -0.094 176.306 176.300 0.167 0.000 1.299 410 D CA -0.280 53.804 54.000 0.140 0.000 0.823 410 D CB 0.239 41.105 40.800 0.109 0.000 1.353 410 D HN -0.164 nan 8.370 nan 0.000 0.447 411 A N -0.507 122.419 122.820 0.177 0.000 1.969 411 A HA -0.154 4.184 4.320 0.029 0.000 0.218 411 A C 1.864 179.654 177.584 0.343 0.000 1.169 411 A CA 1.878 54.087 52.037 0.287 0.000 0.635 411 A CB -0.818 18.374 19.000 0.319 0.000 0.810 411 A HN 0.499 nan 8.150 nan 0.000 0.445 412 Q N 0.241 120.190 119.800 0.249 0.000 2.096 412 Q HA -0.186 4.171 4.340 0.029 0.000 0.204 412 Q C 1.897 177.946 176.000 0.081 0.000 0.982 412 Q CA 2.016 57.931 55.803 0.185 0.000 0.850 412 Q CB -0.279 28.544 28.738 0.142 0.000 0.901 412 Q HN 0.799 nan 8.270 nan 0.000 0.422 413 E N -0.325 119.927 120.200 0.088 0.000 2.072 413 E HA -0.181 4.187 4.350 0.029 0.000 0.191 413 E C 1.767 178.253 176.600 -0.191 0.000 0.985 413 E CA 0.908 57.348 56.400 0.067 0.000 0.801 413 E CB -0.301 29.552 29.700 0.256 0.000 0.750 413 E HN 0.317 nan 8.360 nan 0.000 0.452 414 F N 2.205 121.777 119.950 -0.629 0.000 2.065 414 F HA -0.264 4.280 4.527 0.029 0.000 0.298 414 F C 2.289 177.765 175.800 -0.540 0.000 1.112 414 F CA 1.769 59.133 58.000 -1.059 0.000 1.212 414 F CB -0.452 38.164 39.000 -0.639 0.000 0.975 414 F HN -0.054 nan 8.300 nan 0.000 0.476 415 A N 0.465 123.026 122.820 -0.431 0.000 1.933 415 A HA -0.002 4.335 4.320 0.029 0.000 0.218 415 A C 2.403 179.742 177.584 -0.408 0.000 1.175 415 A CA 1.667 53.393 52.037 -0.517 0.000 0.628 415 A CB -1.601 17.085 19.000 -0.523 0.000 0.814 415 A HN 0.585 nan 8.150 nan 0.000 0.444 416 A N -0.356 122.313 122.820 -0.250 0.000 1.972 416 A HA -0.175 4.162 4.320 0.029 0.000 0.219 416 A C 1.796 179.246 177.584 -0.222 0.000 1.169 416 A CA 1.984 53.918 52.037 -0.171 0.000 0.635 416 A CB -0.468 18.485 19.000 -0.078 0.000 0.810 416 A HN 0.444 nan 8.150 nan 0.000 0.446 417 D N -0.613 119.610 120.400 -0.296 0.000 2.137 417 D HA -0.052 4.606 4.640 0.029 0.000 0.202 417 D C 2.049 178.086 176.300 -0.439 0.000 0.970 417 D CA 1.150 54.993 54.000 -0.261 0.000 0.837 417 D CB -0.154 40.581 40.800 -0.108 0.000 0.981 417 D HN 0.168 nan 8.370 nan 0.000 0.475 418 V N 0.827 120.306 119.914 -0.724 0.000 2.407 418 V HA -0.203 3.935 4.120 0.029 0.000 0.248 418 V C 2.380 178.026 176.094 -0.747 0.000 1.055 418 V CA 1.528 63.254 62.300 -0.957 0.000 1.049 418 V CB -0.321 30.550 31.823 -1.586 0.000 0.662 418 V HN 0.149 nan 8.190 nan 0.000 0.455 419 R N -0.737 119.499 120.500 -0.440 0.000 2.093 419 R HA -0.031 4.326 4.340 0.029 0.000 0.224 419 R C 2.231 178.452 176.300 -0.131 0.000 1.101 419 R CA 0.983 57.007 56.100 -0.126 0.000 0.979 419 R CB -0.447 29.833 30.300 -0.033 0.000 0.877 419 R HN 0.383 nan 8.270 nan 0.000 0.441 420 L N 1.297 122.408 121.223 -0.187 0.000 2.012 420 L HA -0.202 4.156 4.340 0.029 0.000 0.210 420 L C 2.276 179.029 176.870 -0.194 0.000 1.073 420 L CA 1.736 56.489 54.840 -0.145 0.000 0.748 420 L CB -0.437 41.549 42.059 -0.121 0.000 0.891 420 L HN 0.168 nan 8.230 nan 0.000 0.431 421 M N -1.769 117.627 119.600 -0.340 0.000 2.082 421 M HA -0.292 4.205 4.480 0.029 0.000 0.258 421 M C 2.057 178.115 176.300 -0.404 0.000 1.069 421 M CA 2.150 57.208 55.300 -0.404 0.000 1.102 421 M CB -0.201 32.011 32.600 -0.646 0.000 1.336 421 M HN 0.282 nan 8.290 nan 0.000 0.404 422 F N -0.568 119.164 119.950 -0.363 0.000 2.163 422 F HA -0.080 4.477 4.527 0.049 0.000 0.297 422 F C 2.953 178.279 175.800 -0.790 0.000 1.094 422 F CA 1.327 58.950 58.000 -0.630 0.000 1.290 422 F CB -1.386 37.300 39.000 -0.523 0.000 1.017 422 F HN 0.239 nan 8.300 nan 0.000 0.483 423 S N 0.628 116.231 115.700 -0.162 0.000 2.359 423 S HA -0.252 4.235 4.470 0.029 0.000 0.222 423 S C 2.159 176.734 174.600 -0.041 0.000 1.038 423 S CA 2.002 60.189 58.200 -0.022 0.000 1.051 423 S CB -0.498 62.719 63.200 0.028 0.000 0.944 423 S HN 0.361 nan 8.310 nan 0.000 0.433 424 N N 0.778 119.446 118.700 -0.053 0.000 2.094 424 N HA -0.144 4.614 4.740 0.029 0.000 0.191 424 N C 2.030 177.563 175.510 0.038 0.000 1.023 424 N CA 1.414 54.459 53.050 -0.007 0.000 0.857 424 N CB -1.445 37.040 38.487 -0.004 0.000 1.013 424 N HN 0.582 nan 8.380 nan 0.000 0.426 425 C N 0.654 119.935 119.300 -0.031 0.000 2.429 425 C HA -0.110 4.367 4.460 0.029 0.000 0.277 425 C C 2.418 177.449 174.990 0.068 0.000 1.262 425 C CA 0.390 59.418 59.018 0.016 0.000 1.733 425 C CB -1.344 26.413 27.740 0.028 0.000 2.010 425 C HN 0.386 nan 8.230 nan 0.000 0.483 426 Y N 1.363 121.743 120.300 0.134 0.000 2.293 426 Y HA -0.027 4.546 4.550 0.039 0.000 0.291 426 Y C 2.459 178.398 175.900 0.065 0.000 1.137 426 Y CA 1.699 59.851 58.100 0.087 0.000 1.202 426 Y CB -0.909 37.589 38.460 0.063 0.000 0.990 426 Y HN 0.437 nan 8.280 nan 0.000 0.537 427 K N -0.755 119.757 120.400 0.187 0.000 2.076 427 K HA -0.194 4.143 4.320 0.029 0.000 0.204 427 K C 2.062 178.713 176.600 0.086 0.000 1.051 427 K CA 1.124 57.480 56.287 0.115 0.000 0.949 427 K CB -0.514 32.036 32.500 0.083 0.000 0.726 427 K HN 0.270 nan 8.250 nan 0.000 0.443 428 Y N 1.292 121.592 120.300 0.000 0.000 2.314 428 Y HA 0.117 4.693 4.550 0.043 0.000 0.294 428 Y C 0.041 175.941 175.900 -0.000 0.000 1.119 428 Y CA 0.546 58.636 58.100 -0.016 0.000 1.179 428 Y CB 0.298 38.764 38.460 0.010 0.000 1.025 428 Y HN 0.028 nan 8.280 nan 0.000 0.541 429 N N 1.682 120.424 118.700 0.069 0.000 2.509 429 N HA 0.208 4.965 4.740 0.029 0.000 0.287 429 N C -2.630 172.871 175.510 -0.015 0.000 1.121 429 N CA -1.394 51.638 53.050 -0.029 0.000 0.977 429 N CB 0.739 39.217 38.487 -0.016 0.000 1.167 429 N HN 0.003 nan 8.380 nan 0.000 0.476 430 P HA 0.046 nan 4.420 nan 0.000 0.267 430 P C -1.717 175.633 177.300 0.085 0.000 1.201 430 P CA -0.657 62.465 63.100 0.036 0.000 0.775 430 P CB 0.156 31.892 31.700 0.060 0.000 0.854 431 P HA -0.142 nan 4.420 nan 0.000 0.222 431 P C 0.680 178.022 177.300 0.069 0.000 1.147 431 P CA 1.355 64.490 63.100 0.058 0.000 0.790 431 P CB -0.108 31.605 31.700 0.022 0.000 0.780 432 D N -3.187 117.258 120.400 0.075 0.000 2.350 432 D HA -0.085 4.572 4.640 0.029 0.000 0.213 432 D C 0.678 177.033 176.300 0.092 0.000 1.031 432 D CA -0.004 54.034 54.000 0.064 0.000 0.861 432 D CB -0.903 39.917 40.800 0.035 0.000 0.926 432 D HN 0.204 nan 8.370 nan 0.000 0.520 433 H N 1.891 120.988 119.070 0.045 0.000 2.871 433 H HA -0.025 4.550 4.556 0.033 0.000 0.355 433 H C 0.554 175.921 175.328 0.065 0.000 1.092 433 H CA 0.612 56.693 56.048 0.055 0.000 1.420 433 H CB 1.628 31.428 29.762 0.063 0.000 1.400 433 H HN -0.077 nan 8.280 nan 0.000 0.604 434 D N 3.077 123.469 120.400 -0.014 0.000 2.178 434 D HA -0.171 4.487 4.640 0.029 0.000 0.201 434 D C 2.113 178.557 176.300 0.239 0.000 0.980 434 D CA 1.113 55.172 54.000 0.098 0.000 0.842 434 D CB -0.011 40.806 40.800 0.028 0.000 0.948 434 D HN 0.308 nan 8.370 nan 0.000 0.472 435 V N -0.447 119.745 119.914 0.463 0.000 2.343 435 V HA -0.215 3.922 4.120 0.029 0.000 0.247 435 V C 2.451 178.687 176.094 0.237 0.000 1.051 435 V CA 1.586 64.029 62.300 0.239 0.000 1.036 435 V CB -0.257 31.601 31.823 0.058 0.000 0.654 435 V HN 0.182 nan 8.190 nan 0.000 0.451 436 V N 0.448 120.519 119.914 0.262 0.000 2.332 436 V HA -0.285 3.853 4.120 0.029 0.000 0.248 436 V C 2.742 178.982 176.094 0.244 0.000 1.055 436 V CA 2.262 64.738 62.300 0.292 0.000 1.038 436 V CB -1.255 30.723 31.823 0.259 0.000 0.651 436 V HN 0.650 nan 8.190 nan 0.000 0.450 437 A N -0.863 122.056 122.820 0.166 0.000 1.930 437 A HA -0.186 4.152 4.320 0.029 0.000 0.217 437 A C 2.223 179.858 177.584 0.086 0.000 1.175 437 A CA 1.981 54.072 52.037 0.091 0.000 0.627 437 A CB -0.436 18.601 19.000 0.062 0.000 0.815 437 A HN 0.508 nan 8.150 nan 0.000 0.443 438 M N -0.542 119.153 119.600 0.157 0.000 2.175 438 M HA -0.121 4.377 4.480 0.029 0.000 0.264 438 M C 2.534 178.980 176.300 0.243 0.000 1.063 438 M CA 1.342 56.772 55.300 0.216 0.000 1.119 438 M CB -0.409 32.321 32.600 0.216 0.000 1.377 438 M HN 0.475 nan 8.290 nan 0.000 0.415 439 A N 0.664 123.656 122.820 0.287 0.000 1.877 439 A HA -0.162 4.175 4.320 0.029 0.000 0.216 439 A C 2.165 179.632 177.584 -0.195 0.000 1.186 439 A CA 1.598 53.677 52.037 0.069 0.000 0.620 439 A CB -0.618 18.526 19.000 0.240 0.000 0.822 439 A HN 0.427 nan 8.150 nan 0.000 0.443 440 R N -0.727 119.770 120.500 -0.007 0.000 2.115 440 R HA -0.078 4.279 4.340 0.029 0.000 0.230 440 R C 2.275 178.446 176.300 -0.215 0.000 1.111 440 R CA 1.493 57.519 56.100 -0.124 0.000 0.976 440 R CB -0.212 30.032 30.300 -0.093 0.000 0.870 440 R HN 0.520 nan 8.270 nan 0.000 0.445 441 K N 0.484 120.768 120.400 -0.194 0.000 2.025 441 K HA -0.131 4.207 4.320 0.029 0.000 0.207 441 K C 1.953 178.423 176.600 -0.217 0.000 1.049 441 K CA 0.963 57.067 56.287 -0.306 0.000 0.933 441 K CB -0.089 32.096 32.500 -0.524 0.000 0.714 441 K HN -0.021 nan 8.250 nan 0.000 0.438 442 L N 1.593 122.786 121.223 -0.050 0.000 2.083 442 L HA -0.192 4.165 4.340 0.029 0.000 0.209 442 L C 2.402 179.152 176.870 -0.201 0.000 1.083 442 L CA 1.690 56.553 54.840 0.039 0.000 0.752 442 L CB -0.503 41.624 42.059 0.114 0.000 0.899 442 L HN 0.264 nan 8.230 nan 0.000 0.433 443 Q N -0.947 118.408 119.800 -0.743 0.000 2.084 443 Q HA -0.237 4.120 4.340 0.029 0.000 0.202 443 Q C 1.729 177.639 176.000 -0.150 0.000 0.978 443 Q CA 1.933 57.259 55.803 -0.794 0.000 0.844 443 Q CB -0.053 27.995 28.738 -1.150 0.000 0.898 443 Q HN 0.497 nan 8.270 nan 0.000 0.426 444 D N -0.322 119.995 120.400 -0.139 0.000 2.123 444 D HA -0.155 4.502 4.640 0.029 0.000 0.196 444 D C 1.934 178.265 176.300 0.051 0.000 0.992 444 D CA 1.324 55.303 54.000 -0.036 0.000 0.833 444 D CB -0.095 40.657 40.800 -0.081 0.000 0.954 444 D HN 0.173 nan 8.370 nan 0.000 0.455 445 V N 0.992 120.927 119.914 0.035 0.000 2.343 445 V HA -0.225 3.912 4.120 0.029 0.000 0.247 445 V C 2.166 178.363 176.094 0.172 0.000 1.051 445 V CA 1.356 63.703 62.300 0.079 0.000 1.036 445 V CB -0.617 31.151 31.823 -0.092 0.000 0.654 445 V HN 0.097 nan 8.190 nan 0.000 0.451 446 F N 1.573 121.560 119.950 0.062 0.000 2.075 446 F HA -0.136 4.416 4.527 0.042 0.000 0.297 446 F C 2.494 178.403 175.800 0.181 0.000 1.113 446 F CA 1.933 60.007 58.000 0.123 0.000 1.218 446 F CB -0.492 38.587 39.000 0.131 0.000 0.984 446 F HN 0.114 nan 8.300 nan 0.000 0.472 447 E N -0.080 120.003 120.200 -0.194 0.000 2.085 447 E HA -0.255 4.112 4.350 0.029 0.000 0.194 447 E C 2.241 178.780 176.600 -0.101 0.000 0.994 447 E CA 1.535 57.785 56.400 -0.249 0.000 0.801 447 E CB -0.940 28.766 29.700 0.011 0.000 0.743 447 E HN 0.510 nan 8.360 nan 0.000 0.453 448 F N 1.997 121.892 119.950 -0.092 0.000 2.113 448 F HA -0.142 4.402 4.527 0.027 0.000 0.297 448 F C 2.358 178.145 175.800 -0.023 0.000 1.103 448 F CA 1.351 59.327 58.000 -0.040 0.000 1.248 448 F CB 0.087 39.084 39.000 -0.006 0.000 0.999 448 F HN -0.132 nan 8.300 nan 0.000 0.475 449 R N -0.913 119.641 120.500 0.091 0.000 2.115 449 R HA -0.206 4.152 4.340 0.029 0.000 0.230 449 R C 2.051 178.354 176.300 0.006 0.000 1.111 449 R CA 1.362 57.497 56.100 0.059 0.000 0.976 449 R CB -1.564 28.809 30.300 0.122 0.000 0.870 449 R HN 0.434 nan 8.270 nan 0.000 0.445 450 Y N 1.424 121.552 120.300 -0.286 0.000 2.263 450 Y HA -0.044 4.527 4.550 0.035 0.000 0.292 450 Y C 2.256 178.046 175.900 -0.184 0.000 1.130 450 Y CA 0.979 58.911 58.100 -0.280 0.000 1.179 450 Y CB -0.340 37.679 38.460 -0.734 0.000 0.998 450 Y HN 0.049 nan 8.280 nan 0.000 0.532 451 A N 0.460 123.084 122.820 -0.328 0.000 1.972 451 A HA -0.151 4.186 4.320 0.029 0.000 0.219 451 A C 2.029 179.387 177.584 -0.377 0.000 1.169 451 A CA 1.588 53.393 52.037 -0.386 0.000 0.635 451 A CB -0.434 18.360 19.000 -0.343 0.000 0.810 451 A HN 0.314 nan 8.150 nan 0.000 0.446 452 K N -0.655 119.539 120.400 -0.345 0.000 2.525 452 K HA 0.103 4.440 4.320 0.029 0.000 0.192 452 K C 0.564 177.025 176.600 -0.232 0.000 1.029 452 K CA -0.037 56.091 56.287 -0.266 0.000 1.029 452 K CB -0.419 31.952 32.500 -0.214 0.000 0.814 452 K HN 0.612 nan 8.250 nan 0.000 0.503 453 M N 2.735 122.169 119.600 -0.276 0.000 2.246 453 M HA 0.068 4.565 4.480 0.029 0.000 0.350 453 M C -2.156 173.879 176.300 -0.442 0.000 1.406 453 M CA -1.533 53.405 55.300 -0.603 0.000 1.089 453 M CB 0.538 32.959 32.600 -0.297 0.000 1.782 453 M HN -0.235 nan 8.290 nan 0.000 0.457 454 P HA 0.277 nan 4.420 nan 0.000 0.260 454 P C -0.986 176.198 177.300 -0.194 0.000 1.207 454 P CA 0.732 63.675 63.100 -0.261 0.000 0.780 454 P CB -0.271 31.296 31.700 -0.222 0.000 0.789 455 D N 0.000 120.301 120.400 -0.164 0.000 6.856 455 D HA 0.000 4.657 4.640 0.029 0.000 0.175 455 D CA 0.000 53.924 54.000 -0.127 0.000 0.868 455 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683