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 2ysu_1_B DATA FIRST_RESID 321 DATA SEQUENCE RNYERARAEL NQANEDVARN QERQAKAVQV YNSRKSELDA ANKTLADAIA DATA SEQUENCE EIKQFNRFAH DPMAGGHRMW QMAGLKAQRA QTDVNNKQAA FDAAAKEKSD DATA SEQUENCE ADAALSAAQE RRKQKENKEK DAK 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 321 R HA 0.000 nan 4.340 nan 0.000 0.208 321 R C 0.000 176.396 176.300 0.160 0.000 0.893 321 R CA 0.000 56.230 56.100 0.216 0.000 0.921 321 R CB 0.000 30.359 30.300 0.098 0.000 0.687 322 N N 1.290 119.985 118.700 -0.008 0.000 2.484 322 N HA 0.053 4.793 4.740 0.000 0.000 0.245 322 N C 0.108 175.594 175.510 -0.039 0.000 1.184 322 N CA 0.354 53.392 53.050 -0.019 0.000 0.884 322 N CB 0.077 38.531 38.487 -0.055 0.000 1.182 322 N HN 0.252 nan 8.380 nan 0.000 0.493 323 Y N 0.901 121.201 120.300 -0.001 0.000 2.333 323 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 323 Y C 2.072 177.972 175.900 -0.001 0.000 1.144 323 Y CA 1.139 59.239 58.100 -0.001 0.000 1.228 323 Y CB 0.328 38.788 38.460 -0.001 0.000 0.985 323 Y HN 0.245 nan 8.280 nan 0.000 0.542 324 E N -1.299 118.986 120.200 0.141 0.000 2.290 324 E HA 0.006 4.357 4.350 0.000 0.000 0.199 324 E C 2.141 178.767 176.600 0.043 0.000 0.912 324 E CA -0.203 56.245 56.400 0.080 0.000 0.924 324 E CB 0.034 29.775 29.700 0.068 0.000 0.901 324 E HN 0.194 nan 8.360 nan 0.000 0.487 325 R N 1.033 121.554 120.500 0.034 0.000 2.105 325 R HA -0.106 4.234 4.340 0.000 0.000 0.239 325 R C 2.143 178.446 176.300 0.005 0.000 1.135 325 R CA 1.341 57.450 56.100 0.016 0.000 0.967 325 R CB -0.116 30.191 30.300 0.011 0.000 0.861 325 R HN 0.099 nan 8.270 nan 0.000 0.442 326 A N 0.873 123.691 122.820 -0.004 0.000 1.898 326 A HA -0.126 4.194 4.320 0.000 0.000 0.216 326 A C 2.171 179.753 177.584 -0.004 0.000 1.181 326 A CA 0.942 52.971 52.037 -0.013 0.000 0.620 326 A CB -0.392 18.588 19.000 -0.033 0.000 0.819 326 A HN 0.259 nan 8.150 nan 0.000 0.442 327 R N -0.615 119.889 120.500 0.007 0.000 2.082 327 R HA -0.164 4.176 4.340 0.000 0.000 0.234 327 R C 2.533 178.839 176.300 0.010 0.000 1.136 327 R CA 1.456 57.563 56.100 0.013 0.000 0.935 327 R CB -0.642 29.674 30.300 0.026 0.000 0.842 327 R HN 0.506 nan 8.270 nan 0.000 0.430 328 A N 1.195 124.022 122.820 0.012 0.000 1.948 328 A HA -0.221 4.099 4.320 0.000 0.000 0.220 328 A C 1.871 179.458 177.584 0.005 0.000 1.177 328 A CA 1.680 53.723 52.037 0.009 0.000 0.636 328 A CB -0.369 18.637 19.000 0.011 0.000 0.815 328 A HN 0.416 nan 8.150 nan 0.000 0.449 329 E N -1.433 118.768 120.200 0.002 0.000 2.230 329 E HA -0.018 4.332 4.350 0.000 0.000 0.192 329 E C 1.835 178.434 176.600 -0.002 0.000 0.987 329 E CA 0.736 57.136 56.400 -0.001 0.000 0.841 329 E CB -0.039 29.660 29.700 -0.003 0.000 0.783 329 E HN 0.543 nan 8.360 nan 0.000 0.481 330 L N 0.831 122.054 121.223 -0.002 0.000 2.168 330 L HA 0.029 4.369 4.340 0.000 0.000 0.203 330 L C 1.478 178.348 176.870 -0.000 0.000 1.078 330 L CA 1.492 56.331 54.840 -0.002 0.000 0.780 330 L CB -0.112 41.945 42.059 -0.004 0.000 0.939 330 L HN -0.059 nan 8.230 nan 0.000 0.451 331 N N -1.024 117.678 118.700 0.002 0.000 2.272 331 N HA -0.249 4.492 4.740 0.000 0.000 0.185 331 N C 1.704 177.215 175.510 0.002 0.000 1.014 331 N CA 1.056 54.108 53.050 0.003 0.000 0.870 331 N CB -0.005 38.486 38.487 0.006 0.000 0.975 331 N HN 0.357 nan 8.380 nan 0.000 0.433 332 Q N 0.763 120.564 119.800 0.001 0.000 2.049 332 Q HA 0.117 4.457 4.340 0.000 0.000 0.198 332 Q C 1.864 177.863 176.000 -0.001 0.000 0.971 332 Q CA 1.536 57.339 55.803 0.000 0.000 0.833 332 Q CB -0.355 28.383 28.738 0.000 0.000 0.896 332 Q HN 0.333 nan 8.270 nan 0.000 0.434 333 A N 0.372 123.190 122.820 -0.002 0.000 2.019 333 A HA -0.143 4.178 4.320 0.000 0.000 0.219 333 A C 1.735 179.317 177.584 -0.003 0.000 1.164 333 A CA 1.561 53.596 52.037 -0.003 0.000 0.644 333 A CB -0.531 18.466 19.000 -0.004 0.000 0.805 333 A HN 0.426 nan 8.150 nan 0.000 0.449 334 N N -0.113 118.586 118.700 -0.002 0.000 2.354 334 N HA -0.057 4.684 4.740 0.000 0.000 0.179 334 N C 1.350 176.859 175.510 -0.002 0.000 1.021 334 N CA 0.916 53.965 53.050 -0.002 0.000 0.887 334 N CB -0.114 38.372 38.487 -0.001 0.000 0.974 334 N HN 0.463 nan 8.380 nan 0.000 0.437 335 E N 0.612 120.811 120.200 -0.002 0.000 2.170 335 E HA -0.081 4.269 4.350 0.000 0.000 0.191 335 E C 1.105 177.703 176.600 -0.003 0.000 0.981 335 E CA 0.445 56.844 56.400 -0.002 0.000 0.830 335 E CB -0.187 29.512 29.700 -0.001 0.000 0.775 335 E HN 0.269 nan 8.360 nan 0.000 0.470 336 D N 0.775 121.173 120.400 -0.003 0.000 2.123 336 D HA -0.124 4.516 4.640 0.000 0.000 0.196 336 D C 1.896 178.192 176.300 -0.006 0.000 0.992 336 D CA 0.629 54.626 54.000 -0.004 0.000 0.833 336 D CB 0.087 40.884 40.800 -0.005 0.000 0.954 336 D HN 0.023 nan 8.370 nan 0.000 0.455 337 V N -0.028 119.883 119.914 -0.006 0.000 2.591 337 V HA 0.002 4.122 4.120 0.000 0.000 0.249 337 V C 2.142 178.232 176.094 -0.006 0.000 1.053 337 V CA 1.690 63.986 62.300 -0.007 0.000 1.068 337 V CB -0.191 31.628 31.823 -0.007 0.000 0.689 337 V HN 0.237 nan 8.190 nan 0.000 0.462 338 A N 1.806 124.623 122.820 -0.005 0.000 1.855 338 A HA -0.202 4.118 4.320 0.000 0.000 0.215 338 A C 2.284 179.866 177.584 -0.004 0.000 1.191 338 A CA 1.775 53.809 52.037 -0.004 0.000 0.613 338 A CB -0.658 18.341 19.000 -0.002 0.000 0.829 338 A HN 0.708 nan 8.150 nan 0.000 0.442 339 R N -0.227 120.271 120.500 -0.004 0.000 2.152 339 R HA -0.095 4.246 4.340 0.000 0.000 0.232 339 R C 1.596 177.892 176.300 -0.006 0.000 1.117 339 R CA 1.856 57.953 56.100 -0.004 0.000 0.981 339 R CB -0.671 29.627 30.300 -0.004 0.000 0.870 339 R HN 0.588 nan 8.270 nan 0.000 0.451 340 N N 0.129 118.825 118.700 -0.007 0.000 2.395 340 N HA -0.055 4.685 4.740 0.000 0.000 0.175 340 N C 1.689 177.192 175.510 -0.011 0.000 1.029 340 N CA 0.272 53.316 53.050 -0.010 0.000 0.897 340 N CB 0.243 38.724 38.487 -0.011 0.000 0.991 340 N HN 0.320 nan 8.380 nan 0.000 0.441 341 Q N 0.223 120.017 119.800 -0.009 0.000 2.119 341 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 341 Q C 1.378 177.374 176.000 -0.008 0.000 0.972 341 Q CA 1.073 56.870 55.803 -0.009 0.000 0.847 341 Q CB 0.125 28.859 28.738 -0.007 0.000 0.903 341 Q HN 0.450 nan 8.270 nan 0.000 0.433 342 E N 0.231 120.428 120.200 -0.005 0.000 2.077 342 E HA -0.172 4.178 4.350 0.000 0.000 0.193 342 E C 2.014 178.611 176.600 -0.004 0.000 0.989 342 E CA 0.668 57.066 56.400 -0.003 0.000 0.800 342 E CB 0.052 29.750 29.700 -0.002 0.000 0.746 342 E HN 0.187 nan 8.360 nan 0.000 0.452 343 R N 0.547 121.043 120.500 -0.007 0.000 2.080 343 R HA -0.172 4.168 4.340 0.000 0.000 0.236 343 R C 2.538 178.831 176.300 -0.012 0.000 1.137 343 R CA 1.566 57.660 56.100 -0.009 0.000 0.943 343 R CB -0.184 30.110 30.300 -0.011 0.000 0.846 343 R HN 0.165 nan 8.270 nan 0.000 0.431 344 Q N 0.089 119.879 119.800 -0.017 0.000 2.167 344 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 344 Q C 1.792 177.781 176.000 -0.018 0.000 0.970 344 Q CA 1.538 57.326 55.803 -0.024 0.000 0.855 344 Q CB 0.106 28.827 28.738 -0.030 0.000 0.911 344 Q HN 0.362 nan 8.270 nan 0.000 0.438 345 A N 0.953 123.768 122.820 -0.009 0.000 1.897 345 A HA -0.152 4.168 4.320 0.000 0.000 0.215 345 A C 2.080 179.669 177.584 0.007 0.000 1.181 345 A CA 1.530 53.566 52.037 -0.001 0.000 0.620 345 A CB -0.351 18.649 19.000 0.000 0.000 0.821 345 A HN 0.310 nan 8.150 nan 0.000 0.443 346 K N -0.435 119.968 120.400 0.006 0.000 2.155 346 K HA 0.063 4.383 4.320 0.000 0.000 0.203 346 K C 2.051 178.662 176.600 0.019 0.000 1.052 346 K CA 0.911 57.206 56.287 0.013 0.000 0.948 346 K CB -0.235 32.270 32.500 0.008 0.000 0.728 346 K HN 0.369 nan 8.250 nan 0.000 0.448 347 A N 0.371 123.197 122.820 0.010 0.000 1.969 347 A HA -0.102 4.218 4.320 0.000 0.000 0.218 347 A C 2.094 179.701 177.584 0.038 0.000 1.169 347 A CA 1.346 53.390 52.037 0.012 0.000 0.635 347 A CB -0.466 18.524 19.000 -0.017 0.000 0.810 347 A HN 0.222 nan 8.150 nan 0.000 0.445 348 V N -0.195 119.734 119.914 0.026 0.000 2.871 348 V HA -0.143 3.977 4.120 0.000 0.000 0.256 348 V C 2.410 178.569 176.094 0.109 0.000 1.082 348 V CA 2.045 64.379 62.300 0.056 0.000 1.105 348 V CB -0.120 31.710 31.823 0.011 0.000 0.713 348 V HN 0.730 nan 8.190 nan 0.000 0.473 349 Q N -0.452 119.391 119.800 0.072 0.000 2.187 349 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 349 Q C 2.017 178.061 176.000 0.073 0.000 0.957 349 Q CA 1.823 57.666 55.803 0.065 0.000 0.857 349 Q CB 0.185 28.947 28.738 0.040 0.000 0.929 349 Q HN 0.565 nan 8.270 nan 0.000 0.453 350 V N 0.457 120.417 119.914 0.076 0.000 2.488 350 V HA -0.201 3.919 4.120 0.000 0.000 0.246 350 V C 2.085 178.237 176.094 0.096 0.000 1.046 350 V CA 1.591 63.932 62.300 0.068 0.000 1.053 350 V CB -0.893 30.959 31.823 0.048 0.000 0.679 350 V HN 0.370 nan 8.190 nan 0.000 0.458 351 Y N 1.830 122.128 120.300 -0.004 0.000 2.145 351 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 351 Y C 2.530 178.484 175.900 0.089 0.000 1.145 351 Y CA 2.051 60.148 58.100 -0.005 0.000 1.148 351 Y CB -0.205 38.229 38.460 -0.043 0.000 0.981 351 Y HN 0.248 nan 8.280 nan 0.000 0.507 352 N N -0.311 118.503 118.700 0.192 0.000 2.188 352 N HA -0.146 4.594 4.740 0.000 0.000 0.184 352 N C 1.895 177.426 175.510 0.036 0.000 1.018 352 N CA 1.571 54.688 53.050 0.113 0.000 0.858 352 N CB -0.414 38.157 38.487 0.141 0.000 0.989 352 N HN 0.313 nan 8.380 nan 0.000 0.426 353 S N 0.376 116.100 115.700 0.040 0.000 2.428 353 S HA 0.011 4.482 4.470 0.000 0.000 0.230 353 S C 1.831 176.441 174.600 0.017 0.000 1.014 353 S CA 0.721 58.935 58.200 0.024 0.000 0.957 353 S CB 0.139 63.355 63.200 0.028 0.000 0.784 353 S HN 0.179 nan 8.310 nan 0.000 0.499 354 R N 1.460 121.980 120.500 0.032 0.000 2.161 354 R HA 0.198 4.538 4.340 0.000 0.000 0.213 354 R C 2.073 178.439 176.300 0.111 0.000 1.055 354 R CA 0.822 56.976 56.100 0.090 0.000 0.996 354 R CB -0.249 30.125 30.300 0.124 0.000 0.901 354 R HN 0.176 nan 8.270 nan 0.000 0.456 355 K N 0.071 120.484 120.400 0.022 0.000 2.116 355 K HA 0.003 4.324 4.320 0.000 0.000 0.203 355 K C 1.701 178.199 176.600 -0.169 0.000 1.052 355 K CA 1.667 57.837 56.287 -0.195 0.000 0.952 355 K CB -0.168 32.242 32.500 -0.151 0.000 0.729 355 K HN 0.133 nan 8.250 nan 0.000 0.446 356 S N -0.242 115.410 115.700 -0.079 0.000 2.428 356 S HA -0.066 4.405 4.470 0.000 0.000 0.230 356 S C 1.767 176.331 174.600 -0.060 0.000 1.014 356 S CA 0.921 59.087 58.200 -0.058 0.000 0.957 356 S CB -0.228 62.958 63.200 -0.023 0.000 0.784 356 S HN 0.416 nan 8.310 nan 0.000 0.499 357 E N 0.512 120.679 120.200 -0.055 0.000 2.122 357 E HA 0.074 4.424 4.350 0.000 0.000 0.190 357 E C 1.955 178.510 176.600 -0.075 0.000 0.977 357 E CA 0.754 57.125 56.400 -0.048 0.000 0.820 357 E CB -0.194 29.492 29.700 -0.023 0.000 0.770 357 E HN 0.457 nan 8.360 nan 0.000 0.462 358 L N 1.445 122.593 121.223 -0.125 0.000 2.056 358 L HA -0.137 4.203 4.340 0.000 0.000 0.207 358 L C 1.308 178.075 176.870 -0.172 0.000 1.078 358 L CA 1.893 56.625 54.840 -0.181 0.000 0.749 358 L CB -0.159 41.688 42.059 -0.353 0.000 0.901 358 L HN -0.078 nan 8.230 nan 0.000 0.433 359 D N -0.019 120.277 120.400 -0.174 0.000 2.178 359 D HA -0.085 4.555 4.640 0.000 0.000 0.202 359 D C 2.205 178.455 176.300 -0.083 0.000 0.974 359 D CA 1.351 55.274 54.000 -0.129 0.000 0.841 359 D CB -0.147 40.583 40.800 -0.116 0.000 0.953 359 D HN 0.516 nan 8.370 nan 0.000 0.478 360 A N 0.737 123.515 122.820 -0.071 0.000 1.873 360 A HA 0.057 4.377 4.320 0.000 0.000 0.215 360 A C 2.251 179.808 177.584 -0.046 0.000 1.186 360 A CA 1.925 53.932 52.037 -0.049 0.000 0.616 360 A CB -0.692 18.284 19.000 -0.039 0.000 0.823 360 A HN 0.223 nan 8.150 nan 0.000 0.442 361 A N -0.138 122.650 122.820 -0.052 0.000 1.929 361 A HA -0.125 4.195 4.320 0.000 0.000 0.216 361 A C 1.918 179.474 177.584 -0.047 0.000 1.176 361 A CA 1.798 53.808 52.037 -0.045 0.000 0.628 361 A CB -0.651 18.323 19.000 -0.044 0.000 0.816 361 A HN 0.543 nan 8.150 nan 0.000 0.444 362 N N -0.314 118.348 118.700 -0.063 0.000 2.289 362 N HA -0.136 4.604 4.740 0.000 0.000 0.184 362 N C 1.700 177.184 175.510 -0.044 0.000 1.016 362 N CA 1.329 54.343 53.050 -0.060 0.000 0.872 362 N CB -0.086 38.351 38.487 -0.083 0.000 0.973 362 N HN 0.262 nan 8.380 nan 0.000 0.433 363 K N -0.337 120.039 120.400 -0.041 0.000 2.128 363 K HA 0.065 4.385 4.320 0.000 0.000 0.202 363 K C 1.588 178.176 176.600 -0.021 0.000 1.050 363 K CA 1.318 57.588 56.287 -0.028 0.000 0.966 363 K CB -0.539 31.945 32.500 -0.028 0.000 0.759 363 K HN 0.403 nan 8.250 nan 0.000 0.454 364 T N 0.531 115.072 114.554 -0.023 0.000 2.977 364 T HA -0.147 4.204 4.350 0.000 0.000 0.271 364 T C 1.899 176.589 174.700 -0.017 0.000 1.105 364 T CA 0.899 62.988 62.100 -0.017 0.000 1.116 364 T CB -0.165 68.692 68.868 -0.019 0.000 0.878 364 T HN 0.084 nan 8.240 nan 0.000 0.509 365 L N 1.553 122.763 121.223 -0.021 0.000 2.049 365 L HA 0.365 4.705 4.340 0.000 0.000 0.203 365 L C 2.826 179.690 176.870 -0.010 0.000 1.074 365 L CA 1.683 56.512 54.840 -0.019 0.000 0.749 365 L CB -1.131 40.914 42.059 -0.023 0.000 0.907 365 L HN 0.234 nan 8.230 nan 0.000 0.439 366 A N -0.509 122.305 122.820 -0.011 0.000 1.940 366 A HA -0.248 4.072 4.320 0.000 0.000 0.219 366 A C 1.972 179.559 177.584 0.006 0.000 1.176 366 A CA 2.015 54.050 52.037 -0.004 0.000 0.631 366 A CB -0.937 18.058 19.000 -0.009 0.000 0.814 366 A HN 0.589 nan 8.150 nan 0.000 0.446 367 D N 0.122 120.526 120.400 0.005 0.000 2.104 367 D HA -0.101 4.540 4.640 0.000 0.000 0.194 367 D C 2.280 178.596 176.300 0.027 0.000 0.994 367 D CA 1.671 55.680 54.000 0.016 0.000 0.830 367 D CB -0.524 40.283 40.800 0.011 0.000 0.959 367 D HN 0.439 nan 8.370 nan 0.000 0.452 368 A N 0.758 123.588 122.820 0.016 0.000 1.902 368 A HA -0.134 4.186 4.320 0.000 0.000 0.217 368 A C 2.403 180.006 177.584 0.032 0.000 1.181 368 A CA 0.992 53.039 52.037 0.018 0.000 0.623 368 A CB -0.711 18.284 19.000 -0.007 0.000 0.818 368 A HN 0.211 nan 8.150 nan 0.000 0.443 369 I N -0.294 120.291 120.570 0.025 0.000 2.315 369 I HA -0.207 3.963 4.170 0.000 0.000 0.248 369 I C 2.797 178.949 176.117 0.058 0.000 1.117 369 I CA 0.961 62.283 61.300 0.037 0.000 1.404 369 I CB -0.287 37.727 38.000 0.024 0.000 1.071 369 I HN 0.323 nan 8.210 nan 0.000 0.419 370 A N 0.057 122.906 122.820 0.048 0.000 2.121 370 A HA -0.196 4.124 4.320 0.000 0.000 0.218 370 A C 2.265 179.893 177.584 0.073 0.000 1.154 370 A CA 1.424 53.490 52.037 0.048 0.000 0.679 370 A CB -0.476 18.542 19.000 0.030 0.000 0.795 370 A HN 0.480 nan 8.150 nan 0.000 0.458 371 E N -0.303 119.962 120.200 0.108 0.000 2.170 371 E HA -0.022 4.328 4.350 0.000 0.000 0.191 371 E C 1.718 178.501 176.600 0.305 0.000 0.981 371 E CA 0.431 56.950 56.400 0.198 0.000 0.830 371 E CB -0.113 29.704 29.700 0.195 0.000 0.775 371 E HN 0.674 nan 8.360 nan 0.000 0.470 372 I N 1.293 121.996 120.570 0.221 0.000 2.113 372 I HA -0.304 3.866 4.170 0.000 0.000 0.238 372 I C 2.228 178.530 176.117 0.307 0.000 1.070 372 I CA 1.303 62.774 61.300 0.285 0.000 1.332 372 I CB -0.248 37.858 38.000 0.175 0.000 1.044 372 I HN 0.031 nan 8.210 nan 0.000 0.402 373 K N 0.365 120.871 120.400 0.177 0.000 2.218 373 K HA -0.283 4.037 4.320 0.000 0.000 0.205 373 K C 2.069 178.709 176.600 0.067 0.000 1.046 373 K CA 1.379 57.733 56.287 0.112 0.000 0.933 373 K CB -0.297 32.240 32.500 0.062 0.000 0.728 373 K HN 0.453 nan 8.250 nan 0.000 0.454 374 Q N -0.254 119.573 119.800 0.045 0.000 2.230 374 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 374 Q C 1.027 176.881 176.000 -0.243 0.000 0.963 374 Q CA 1.281 56.995 55.803 -0.147 0.000 0.866 374 Q CB 0.207 28.793 28.738 -0.253 0.000 0.931 374 Q HN 0.324 nan 8.270 nan 0.000 0.452 375 F N 0.236 120.328 119.950 0.238 0.000 2.752 375 F HA 0.109 4.636 4.527 0.000 0.000 0.310 375 F C 1.071 177.050 175.800 0.298 0.000 1.097 375 F CA -0.339 57.894 58.000 0.389 0.000 1.238 375 F CB 0.332 39.572 39.000 0.399 0.000 1.061 375 F HN 0.137 nan 8.300 nan 0.000 0.591 376 N N 1.881 120.759 118.700 0.297 0.000 2.523 376 N HA -0.116 4.624 4.740 0.000 0.000 0.208 376 N C 1.315 176.722 175.510 -0.171 0.000 1.313 376 N CA 0.238 53.217 53.050 -0.118 0.000 0.853 376 N CB -0.466 38.047 38.487 0.044 0.000 1.090 376 N HN 0.345 nan 8.380 nan 0.000 0.463 377 R N -0.533 119.886 120.500 -0.134 0.000 2.237 377 R HA 0.093 4.434 4.340 0.000 0.000 0.195 377 R C 0.426 176.553 176.300 -0.289 0.000 0.956 377 R CA 0.195 56.149 56.100 -0.242 0.000 1.029 377 R CB -0.894 29.186 30.300 -0.367 0.000 0.972 377 R HN 0.184 nan 8.270 nan 0.000 0.493 378 F N 1.461 121.409 119.950 -0.004 0.000 2.797 378 F HA 0.351 4.878 4.527 0.000 0.000 0.302 378 F C 2.382 178.158 175.800 -0.039 0.000 1.130 378 F CA 0.326 58.354 58.000 0.047 0.000 1.387 378 F CB 0.106 39.207 39.000 0.169 0.000 1.107 378 F HN 0.097 nan 8.300 nan 0.000 0.577 379 A N 0.073 122.702 122.820 -0.319 0.000 1.933 379 A HA -0.200 4.120 4.320 0.000 0.000 0.218 379 A C 1.927 179.237 177.584 -0.455 0.000 1.175 379 A CA 1.575 52.980 52.037 -1.054 0.000 0.628 379 A CB -0.915 16.983 19.000 -1.837 0.000 0.814 379 A HN 0.466 nan 8.150 nan 0.000 0.444 380 H N -1.537 117.403 119.070 -0.217 0.000 2.529 380 H HA -0.011 4.545 4.556 0.000 0.000 0.277 380 H C -0.225 175.040 175.328 -0.106 0.000 0.999 380 H CA 0.983 56.956 56.048 -0.125 0.000 1.256 380 H CB 0.221 29.919 29.762 -0.106 0.000 1.402 380 H HN 0.412 nan 8.280 nan 0.000 0.566 381 D N 0.757 121.167 120.400 0.016 0.000 2.462 381 D HA 0.134 4.774 4.640 0.000 0.000 0.249 381 D C -2.118 174.018 176.300 -0.273 0.000 1.117 381 D CA -2.429 51.536 54.000 -0.058 0.000 0.900 381 D CB 1.344 42.168 40.800 0.041 0.000 1.039 381 D HN 0.023 nan 8.370 nan 0.000 0.516 382 P HA 0.124 nan 4.420 nan 0.000 0.247 382 P C 0.888 178.050 177.300 -0.230 0.000 1.225 382 P CA 0.487 63.135 63.100 -0.754 0.000 0.768 382 P CB 0.085 31.527 31.700 -0.430 0.000 1.020 383 M N -2.088 117.447 119.600 -0.109 0.000 2.313 383 M HA 0.239 4.719 4.480 0.000 0.000 0.273 383 M C 1.677 177.993 176.300 0.027 0.000 1.049 383 M CA 0.023 55.311 55.300 -0.020 0.000 1.004 383 M CB 0.272 32.864 32.600 -0.014 0.000 1.461 383 M HN -0.093 nan 8.290 nan 0.000 0.514 384 A N 0.302 123.161 122.820 0.064 0.000 1.969 384 A HA 0.212 4.533 4.320 0.000 0.000 0.218 384 A C 1.940 179.568 177.584 0.074 0.000 1.169 384 A CA 1.813 53.927 52.037 0.129 0.000 0.635 384 A CB -0.624 18.545 19.000 0.282 0.000 0.810 384 A HN 0.596 nan 8.150 nan 0.000 0.445 385 G N -2.534 106.294 108.800 0.047 0.000 2.345 385 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 385 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 385 G C 1.562 176.361 174.900 -0.168 0.000 1.058 385 G CA 0.728 45.807 45.100 -0.034 0.000 0.632 385 G HN 1.355 nan 8.290 nan 0.000 0.508 386 G N -0.078 108.469 108.800 -0.421 0.000 2.443 386 G HA2 0.024 3.984 3.960 0.000 0.000 0.219 386 G HA3 0.024 3.984 3.960 0.000 0.000 0.219 386 G C 1.182 175.902 174.900 -0.301 0.000 1.131 386 G CA 1.800 46.344 45.100 -0.926 0.000 0.775 386 G HN 0.884 nan 8.290 nan 0.000 0.547 387 H N 0.368 119.420 119.070 -0.030 0.000 2.426 387 H HA -0.008 4.548 4.556 0.000 0.000 0.298 387 H C 2.532 177.975 175.328 0.191 0.000 1.107 387 H CA 1.632 57.810 56.048 0.217 0.000 1.298 387 H CB 0.042 29.918 29.762 0.190 0.000 1.377 387 H HN 0.180 nan 8.280 nan 0.000 0.519 388 R N -0.196 120.342 120.500 0.064 0.000 2.115 388 R HA -0.098 4.242 4.340 0.000 0.000 0.230 388 R C 1.817 178.010 176.300 -0.178 0.000 1.111 388 R CA 1.348 57.421 56.100 -0.045 0.000 0.976 388 R CB -0.075 30.202 30.300 -0.038 0.000 0.870 388 R HN 0.420 nan 8.270 nan 0.000 0.445 389 M N -1.392 118.033 119.600 -0.292 0.000 2.200 389 M HA -0.160 4.320 4.480 0.000 0.000 0.265 389 M C 1.897 177.932 176.300 -0.441 0.000 1.066 389 M CA 0.888 55.851 55.300 -0.562 0.000 1.127 389 M CB -0.842 31.057 32.600 -1.169 0.000 1.379 389 M HN 0.225 nan 8.290 nan 0.000 0.420 390 W N 1.772 122.861 121.300 -0.352 0.000 2.381 390 W HA -0.164 4.497 4.660 0.000 0.000 0.301 390 W C 2.213 178.613 176.519 -0.197 0.000 1.205 390 W CA 1.417 58.679 57.345 -0.138 0.000 1.285 390 W CB -0.414 29.047 29.460 0.002 0.000 1.133 390 W HN 0.260 nan 8.180 nan 0.000 0.521 391 Q N -0.067 119.502 119.800 -0.384 0.000 2.030 391 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 391 Q C 2.441 178.189 176.000 -0.421 0.000 0.986 391 Q CA 2.379 57.853 55.803 -0.548 0.000 0.843 391 Q CB -0.552 28.003 28.738 -0.305 0.000 0.904 391 Q HN 0.381 nan 8.270 nan 0.000 0.420 392 M N -0.636 118.787 119.600 -0.295 0.000 2.254 392 M HA -0.082 4.399 4.480 0.000 0.000 0.265 392 M C 1.962 178.130 176.300 -0.219 0.000 1.066 392 M CA 1.101 56.266 55.300 -0.226 0.000 1.123 392 M CB 0.051 32.538 32.600 -0.188 0.000 1.388 392 M HN 0.242 nan 8.290 nan 0.000 0.425 393 A N -0.134 122.541 122.820 -0.241 0.000 2.019 393 A HA -0.031 4.290 4.320 0.000 0.000 0.219 393 A C 2.166 179.636 177.584 -0.190 0.000 1.164 393 A CA 1.659 53.599 52.037 -0.161 0.000 0.644 393 A CB -1.363 17.597 19.000 -0.066 0.000 0.805 393 A HN 0.589 nan 8.150 nan 0.000 0.449 394 G N -0.210 108.393 108.800 -0.329 0.000 2.402 394 G HA2 -0.115 3.846 3.960 0.000 0.000 0.216 394 G HA3 -0.115 3.846 3.960 0.000 0.000 0.216 394 G C 1.446 176.221 174.900 -0.209 0.000 1.162 394 G CA 1.141 46.048 45.100 -0.321 0.000 0.777 394 G HN 0.459 nan 8.290 nan 0.000 0.539 395 L N 0.684 121.788 121.223 -0.199 0.000 2.056 395 L HA 0.109 4.450 4.340 0.000 0.000 0.207 395 L C 2.679 179.488 176.870 -0.102 0.000 1.078 395 L CA 1.793 56.550 54.840 -0.138 0.000 0.749 395 L CB -0.528 41.453 42.059 -0.130 0.000 0.901 395 L HN 0.113 nan 8.230 nan 0.000 0.433 396 K N -0.567 119.773 120.400 -0.099 0.000 2.063 396 K HA -0.175 4.145 4.320 0.000 0.000 0.208 396 K C 2.029 178.594 176.600 -0.058 0.000 1.048 396 K CA 1.472 57.718 56.287 -0.069 0.000 0.928 396 K CB -0.380 32.085 32.500 -0.058 0.000 0.713 396 K HN 0.494 nan 8.250 nan 0.000 0.442 397 A N 1.131 123.910 122.820 -0.068 0.000 1.898 397 A HA -0.213 4.107 4.320 0.000 0.000 0.216 397 A C 2.113 179.665 177.584 -0.053 0.000 1.181 397 A CA 1.338 53.343 52.037 -0.054 0.000 0.620 397 A CB -0.414 18.552 19.000 -0.057 0.000 0.819 397 A HN 0.339 nan 8.150 nan 0.000 0.442 398 Q N -0.673 119.086 119.800 -0.068 0.000 2.083 398 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 398 Q C 2.306 178.278 176.000 -0.047 0.000 0.969 398 Q CA 1.033 56.800 55.803 -0.059 0.000 0.838 398 Q CB -0.084 28.611 28.738 -0.071 0.000 0.900 398 Q HN 0.604 nan 8.270 nan 0.000 0.436 399 R N -0.393 120.077 120.500 -0.050 0.000 2.120 399 R HA -0.086 4.254 4.340 0.000 0.000 0.234 399 R C 2.119 178.399 176.300 -0.034 0.000 1.123 399 R CA 1.002 57.078 56.100 -0.040 0.000 0.975 399 R CB -0.169 30.106 30.300 -0.042 0.000 0.866 399 R HN 0.260 nan 8.270 nan 0.000 0.446 400 A N 0.530 123.329 122.820 -0.035 0.000 1.968 400 A HA -0.167 4.154 4.320 0.000 0.000 0.217 400 A C 2.047 179.614 177.584 -0.028 0.000 1.169 400 A CA 0.916 52.935 52.037 -0.030 0.000 0.638 400 A CB -0.200 18.783 19.000 -0.029 0.000 0.812 400 A HN 0.136 nan 8.150 nan 0.000 0.446 401 Q N 0.181 119.963 119.800 -0.029 0.000 2.124 401 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 401 Q C 1.906 177.893 176.000 -0.021 0.000 0.977 401 Q CA 2.524 58.311 55.803 -0.025 0.000 0.850 401 Q CB -0.897 27.825 28.738 -0.026 0.000 0.901 401 Q HN 0.584 nan 8.270 nan 0.000 0.429 402 T N -0.034 114.507 114.554 -0.022 0.000 2.915 402 T HA -0.096 4.254 4.350 0.000 0.000 0.269 402 T C 1.139 175.830 174.700 -0.016 0.000 1.071 402 T CA 1.289 63.378 62.100 -0.018 0.000 1.132 402 T CB -0.265 68.592 68.868 -0.019 0.000 0.878 402 T HN 0.350 nan 8.240 nan 0.000 0.479 403 D N 0.703 121.091 120.400 -0.019 0.000 2.162 403 D HA -0.023 4.617 4.640 0.000 0.000 0.203 403 D C 1.891 178.179 176.300 -0.021 0.000 0.967 403 D CA 0.353 54.342 54.000 -0.019 0.000 0.840 403 D CB -0.037 40.750 40.800 -0.022 0.000 0.972 403 D HN 0.156 nan 8.370 nan 0.000 0.482 404 V N 0.431 120.331 119.914 -0.024 0.000 3.217 404 V HA -0.043 4.077 4.120 0.000 0.000 0.264 404 V C 1.650 177.732 176.094 -0.020 0.000 1.135 404 V CA 1.093 63.375 62.300 -0.030 0.000 1.142 404 V CB -0.562 31.240 31.823 -0.035 0.000 0.754 404 V HN 0.251 nan 8.190 nan 0.000 0.484 405 N N 0.314 119.007 118.700 -0.011 0.000 2.336 405 N HA -0.063 4.678 4.740 0.000 0.000 0.177 405 N C 1.558 177.072 175.510 0.007 0.000 1.018 405 N CA 0.751 53.800 53.050 -0.001 0.000 0.878 405 N CB 0.017 38.502 38.487 -0.003 0.000 0.997 405 N HN 0.410 nan 8.380 nan 0.000 0.433 406 N N 1.418 120.120 118.700 0.004 0.000 2.135 406 N HA -0.047 4.693 4.740 0.000 0.000 0.186 406 N C 1.133 176.656 175.510 0.020 0.000 1.027 406 N CA 1.059 54.115 53.050 0.010 0.000 0.849 406 N CB 0.014 38.504 38.487 0.004 0.000 1.002 406 N HN 0.167 nan 8.380 nan 0.000 0.425 407 K N 0.123 120.531 120.400 0.013 0.000 2.365 407 K HA -0.060 4.260 4.320 0.000 0.000 0.199 407 K C 1.700 178.330 176.600 0.049 0.000 1.045 407 K CA 0.500 56.800 56.287 0.021 0.000 0.962 407 K CB 0.133 32.629 32.500 -0.007 0.000 0.759 407 K HN 0.118 nan 8.250 nan 0.000 0.469 408 Q N 1.101 120.924 119.800 0.038 0.000 2.123 408 Q HA 0.026 4.366 4.340 0.000 0.000 0.196 408 Q C 1.887 177.965 176.000 0.129 0.000 0.958 408 Q CA 1.407 57.255 55.803 0.074 0.000 0.841 408 Q CB -0.083 28.671 28.738 0.027 0.000 0.915 408 Q HN 0.228 nan 8.270 nan 0.000 0.455 409 A N 0.373 123.239 122.820 0.076 0.000 1.933 409 A HA 0.010 4.330 4.320 0.000 0.000 0.218 409 A C 2.243 179.865 177.584 0.064 0.000 1.175 409 A CA 1.699 53.773 52.037 0.062 0.000 0.628 409 A CB -1.018 18.004 19.000 0.036 0.000 0.814 409 A HN 0.506 nan 8.150 nan 0.000 0.444 410 A N -1.401 121.461 122.820 0.070 0.000 1.968 410 A HA 0.063 4.383 4.320 0.000 0.000 0.217 410 A C 1.998 179.630 177.584 0.079 0.000 1.169 410 A CA 1.364 53.437 52.037 0.060 0.000 0.638 410 A CB -0.610 18.420 19.000 0.051 0.000 0.812 410 A HN 0.704 nan 8.150 nan 0.000 0.446 411 F N 1.105 121.035 119.950 -0.033 0.000 2.206 411 F HA -0.110 4.418 4.527 0.000 0.000 0.298 411 F C 1.616 177.407 175.800 -0.015 0.000 1.090 411 F CA 1.782 59.746 58.000 -0.059 0.000 1.323 411 F CB -0.024 38.918 39.000 -0.097 0.000 1.028 411 F HN 0.199 nan 8.300 nan 0.000 0.492 412 D N 0.728 121.146 120.400 0.029 0.000 2.144 412 D HA -0.114 4.527 4.640 0.000 0.000 0.200 412 D C 2.357 178.605 176.300 -0.086 0.000 0.978 412 D CA 1.372 55.344 54.000 -0.047 0.000 0.833 412 D CB -0.522 40.321 40.800 0.072 0.000 0.961 412 D HN 0.407 nan 8.370 nan 0.000 0.470 413 A N 0.752 123.545 122.820 -0.044 0.000 2.015 413 A HA 0.074 4.394 4.320 0.000 0.000 0.219 413 A C 2.169 179.720 177.584 -0.054 0.000 1.163 413 A CA 1.642 53.658 52.037 -0.035 0.000 0.646 413 A CB -0.214 18.780 19.000 -0.009 0.000 0.806 413 A HN 0.225 nan 8.150 nan 0.000 0.448 414 A N -0.991 121.771 122.820 -0.096 0.000 2.147 414 A HA 0.521 4.842 4.320 0.000 0.000 0.211 414 A C 2.169 179.718 177.584 -0.059 0.000 1.160 414 A CA 1.126 53.120 52.037 -0.072 0.000 0.781 414 A CB -0.405 18.556 19.000 -0.066 0.000 0.842 414 A HN 0.790 nan 8.150 nan 0.000 0.475 415 A N 0.084 122.793 122.820 -0.185 0.000 1.975 415 A HA 0.025 4.345 4.320 0.000 0.000 0.215 415 A C 2.037 179.571 177.584 -0.084 0.000 1.170 415 A CA 1.440 53.407 52.037 -0.116 0.000 0.656 415 A CB -0.285 18.542 19.000 -0.288 0.000 0.821 415 A HN 0.429 nan 8.150 nan 0.000 0.449 416 K N -0.074 120.281 120.400 -0.074 0.000 2.057 416 K HA -0.211 4.110 4.320 0.000 0.000 0.206 416 K C 1.945 178.516 176.600 -0.050 0.000 1.050 416 K CA 1.739 57.995 56.287 -0.051 0.000 0.935 416 K CB -0.097 32.382 32.500 -0.036 0.000 0.715 416 K HN 0.350 nan 8.250 nan 0.000 0.439 417 E N 1.308 121.481 120.200 -0.044 0.000 2.118 417 E HA -0.197 4.154 4.350 0.000 0.000 0.195 417 E C 1.846 178.414 176.600 -0.054 0.000 0.992 417 E CA 1.564 57.943 56.400 -0.036 0.000 0.804 417 E CB 0.022 29.710 29.700 -0.021 0.000 0.741 417 E HN 0.240 nan 8.360 nan 0.000 0.458 418 K N -0.576 119.774 120.400 -0.083 0.000 2.031 418 K HA -0.075 4.246 4.320 0.000 0.000 0.205 418 K C 2.326 178.847 176.600 -0.132 0.000 1.049 418 K CA 1.313 57.513 56.287 -0.144 0.000 0.939 418 K CB -0.336 31.976 32.500 -0.314 0.000 0.717 418 K HN 0.093 nan 8.250 nan 0.000 0.438 419 S N 0.772 116.401 115.700 -0.118 0.000 2.382 419 S HA -0.141 4.329 4.470 0.000 0.000 0.228 419 S C 1.207 175.771 174.600 -0.060 0.000 1.027 419 S CA 1.769 59.917 58.200 -0.086 0.000 0.991 419 S CB -0.282 62.877 63.200 -0.068 0.000 0.823 419 S HN 0.332 nan 8.310 nan 0.000 0.469 420 D N 1.144 121.513 120.400 -0.052 0.000 2.123 420 D HA 0.100 4.741 4.640 0.000 0.000 0.200 420 D C 2.154 178.432 176.300 -0.037 0.000 0.976 420 D CA 1.272 55.249 54.000 -0.038 0.000 0.831 420 D CB -0.487 40.294 40.800 -0.031 0.000 0.974 420 D HN 0.455 nan 8.370 nan 0.000 0.469 421 A N 0.672 123.466 122.820 -0.043 0.000 1.898 421 A HA -0.126 4.194 4.320 0.000 0.000 0.214 421 A C 1.770 179.328 177.584 -0.042 0.000 1.183 421 A CA 1.227 53.242 52.037 -0.038 0.000 0.622 421 A CB -0.312 18.665 19.000 -0.038 0.000 0.824 421 A HN -0.008 nan 8.150 nan 0.000 0.444 422 D N 0.191 120.558 120.400 -0.056 0.000 2.182 422 D HA -0.077 4.564 4.640 0.000 0.000 0.201 422 D C 2.098 178.373 176.300 -0.041 0.000 0.986 422 D CA 1.442 55.409 54.000 -0.055 0.000 0.847 422 D CB -0.143 40.613 40.800 -0.074 0.000 0.942 422 D HN 0.437 nan 8.370 nan 0.000 0.467 423 A N 0.637 123.435 122.820 -0.038 0.000 1.903 423 A HA 0.167 4.487 4.320 0.000 0.000 0.213 423 A C 2.268 179.838 177.584 -0.024 0.000 1.185 423 A CA 1.446 53.465 52.037 -0.029 0.000 0.628 423 A CB -0.406 18.577 19.000 -0.028 0.000 0.830 423 A HN 0.198 nan 8.150 nan 0.000 0.446 424 A N -0.434 122.371 122.820 -0.024 0.000 1.969 424 A HA 0.021 4.341 4.320 0.000 0.000 0.218 424 A C 2.102 179.675 177.584 -0.018 0.000 1.169 424 A CA 1.568 53.593 52.037 -0.019 0.000 0.635 424 A CB -0.549 18.440 19.000 -0.019 0.000 0.810 424 A HN 0.544 nan 8.150 nan 0.000 0.445 425 L N -0.549 120.662 121.223 -0.021 0.000 1.994 425 L HA -0.110 4.230 4.340 0.000 0.000 0.208 425 L C 2.638 179.498 176.870 -0.017 0.000 1.071 425 L CA 2.419 57.247 54.840 -0.019 0.000 0.745 425 L CB -0.666 41.379 42.059 -0.022 0.000 0.892 425 L HN 0.303 nan 8.230 nan 0.000 0.431 426 S N -1.050 114.638 115.700 -0.019 0.000 2.383 426 S HA -0.190 4.281 4.470 0.000 0.000 0.229 426 S C 1.996 176.588 174.600 -0.014 0.000 1.030 426 S CA 1.230 59.420 58.200 -0.017 0.000 1.002 426 S CB -0.396 62.792 63.200 -0.019 0.000 0.829 426 S HN 0.639 nan 8.310 nan 0.000 0.467 427 A N 0.234 123.045 122.820 -0.014 0.000 2.067 427 A HA 0.423 4.744 4.320 0.000 0.000 0.217 427 A C 2.176 179.754 177.584 -0.011 0.000 1.156 427 A CA 1.309 53.339 52.037 -0.012 0.000 0.683 427 A CB -0.656 18.337 19.000 -0.012 0.000 0.808 427 A HN 0.584 nan 8.150 nan 0.000 0.455 428 A N -0.741 122.073 122.820 -0.011 0.000 1.975 428 A HA -0.049 4.271 4.320 0.000 0.000 0.215 428 A C 2.065 179.643 177.584 -0.009 0.000 1.170 428 A CA 1.182 53.213 52.037 -0.010 0.000 0.656 428 A CB -0.338 18.656 19.000 -0.010 0.000 0.821 428 A HN 0.581 nan 8.150 nan 0.000 0.449 429 Q N -0.751 119.043 119.800 -0.010 0.000 2.046 429 Q HA -0.151 4.190 4.340 0.000 0.000 0.200 429 Q C 2.001 177.995 176.000 -0.009 0.000 0.975 429 Q CA 1.363 57.160 55.803 -0.010 0.000 0.836 429 Q CB -0.121 28.610 28.738 -0.011 0.000 0.896 429 Q HN 0.593 nan 8.270 nan 0.000 0.428 430 E N 0.672 120.866 120.200 -0.009 0.000 2.216 430 E HA -0.111 4.239 4.350 0.000 0.000 0.192 430 E C 1.884 178.479 176.600 -0.008 0.000 0.988 430 E CA 0.458 56.853 56.400 -0.009 0.000 0.834 430 E CB 0.121 29.815 29.700 -0.009 0.000 0.772 430 E HN 0.174 nan 8.360 nan 0.000 0.479 431 R N 0.568 121.063 120.500 -0.008 0.000 2.092 431 R HA -0.059 4.281 4.340 0.000 0.000 0.231 431 R C 2.425 178.720 176.300 -0.008 0.000 1.119 431 R CA 0.749 56.844 56.100 -0.008 0.000 0.970 431 R CB -0.074 30.221 30.300 -0.008 0.000 0.864 431 R HN -0.026 nan 8.270 nan 0.000 0.440 432 R N 1.434 121.930 120.500 -0.008 0.000 2.092 432 R HA -0.139 4.202 4.340 0.000 0.000 0.231 432 R C 1.957 178.253 176.300 -0.008 0.000 1.119 432 R CA 1.619 57.715 56.100 -0.007 0.000 0.970 432 R CB -0.191 30.105 30.300 -0.007 0.000 0.864 432 R HN 0.118 nan 8.270 nan 0.000 0.440 433 K N 0.549 120.944 120.400 -0.008 0.000 2.063 433 K HA -0.253 4.067 4.320 0.000 0.000 0.208 433 K C 2.134 178.728 176.600 -0.009 0.000 1.048 433 K CA 1.983 58.265 56.287 -0.008 0.000 0.928 433 K CB -0.123 32.372 32.500 -0.008 0.000 0.713 433 K HN 0.045 nan 8.250 nan 0.000 0.442 434 Q N 1.057 120.852 119.800 -0.009 0.000 2.061 434 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 434 Q C 1.461 177.455 176.000 -0.010 0.000 0.984 434 Q CA 2.032 57.829 55.803 -0.009 0.000 0.846 434 Q CB 0.069 28.802 28.738 -0.008 0.000 0.902 434 Q HN 0.217 nan 8.270 nan 0.000 0.421 435 K N 0.088 120.482 120.400 -0.009 0.000 2.366 435 K HA -0.102 4.218 4.320 0.000 0.000 0.198 435 K C 1.815 178.409 176.600 -0.011 0.000 1.044 435 K CA 1.110 57.391 56.287 -0.010 0.000 0.973 435 K CB 0.028 32.523 32.500 -0.008 0.000 0.767 435 K HN 0.483 nan 8.250 nan 0.000 0.475 436 E N 1.350 121.544 120.200 -0.011 0.000 2.158 436 E HA -0.083 4.267 4.350 0.000 0.000 0.191 436 E C 1.438 178.030 176.600 -0.014 0.000 0.982 436 E CA 0.579 56.972 56.400 -0.011 0.000 0.823 436 E CB 0.223 29.917 29.700 -0.009 0.000 0.766 436 E HN 0.198 nan 8.360 nan 0.000 0.468 437 N N 0.594 119.286 118.700 -0.013 0.000 2.354 437 N HA -0.061 4.679 4.740 0.000 0.000 0.179 437 N C 0.366 175.864 175.510 -0.019 0.000 1.021 437 N CA 0.606 53.646 53.050 -0.015 0.000 0.887 437 N CB 0.192 38.671 38.487 -0.013 0.000 0.974 437 N HN 0.011 nan 8.380 nan 0.000 0.437 438 K N 1.381 121.770 120.400 -0.018 0.000 3.165 438 K HA 0.057 4.377 4.320 0.000 0.000 0.270 438 K C 0.524 177.108 176.600 -0.027 0.000 1.111 438 K CA 0.217 56.491 56.287 -0.022 0.000 1.216 438 K CB 0.729 33.218 32.500 -0.018 0.000 1.229 438 K HN 0.255 nan 8.250 nan 0.000 0.435 439 E N -0.234 119.948 120.200 -0.030 0.000 2.879 439 E HA 0.062 4.412 4.350 0.000 0.000 0.206 439 E C 0.924 177.498 176.600 -0.044 0.000 0.969 439 E CA 0.325 56.704 56.400 -0.035 0.000 1.496 439 E CB 0.198 29.883 29.700 -0.024 0.000 1.454 439 E HN -0.127 nan 8.360 nan 0.000 0.750 440 K N 0.868 121.247 120.400 -0.035 0.000 2.365 440 K HA 0.032 4.352 4.320 0.000 0.000 0.199 440 K C 0.503 177.077 176.600 -0.043 0.000 1.045 440 K CA 1.436 57.702 56.287 -0.035 0.000 0.962 440 K CB 0.058 32.543 32.500 -0.025 0.000 0.759 440 K HN 0.196 nan 8.250 nan 0.000 0.469 441 D N -0.950 119.423 120.400 -0.046 0.000 2.414 441 D HA 0.066 4.706 4.640 0.000 0.000 0.237 441 D C 1.516 177.774 176.300 -0.071 0.000 0.975 441 D CA 0.984 54.955 54.000 -0.049 0.000 0.917 441 D CB -0.151 40.627 40.800 -0.037 0.000 1.061 441 D HN 0.092 nan 8.370 nan 0.000 0.480 442 A N 0.034 122.807 122.820 -0.077 0.000 2.121 442 A HA -0.012 4.309 4.320 0.000 0.000 0.218 442 A C 1.006 178.480 177.584 -0.184 0.000 1.154 442 A CA 1.043 53.016 52.037 -0.106 0.000 0.679 442 A CB -0.104 18.847 19.000 -0.081 0.000 0.795 442 A HN 0.067 nan 8.150 nan 0.000 0.458 443 K N 0.000 120.298 120.400 -0.170 0.000 2.780 443 K HA 0.000 4.320 4.320 0.000 0.000 0.191 443 K CA 0.000 56.147 56.287 -0.233 0.000 0.838 443 K CB 0.000 32.395 32.500 -0.175 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543