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 2dvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXEQL DATA SEQUENCE KHCNGILKEL LSKKHAAYAW PFYKPVDASA LGLHDYHDII KHPMDLSTVK DATA SEQUENCE RKMENRDYRD AQEFAADVRL MFSNCYKYNP PDHDVVAMAR KLQDVFEFRY DATA SEQUENCE AKMPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 S N -0.033 115.691 115.700 0.039 0.000 2.768 2 S HA 0.563 5.035 4.470 0.003 0.000 0.246 2 S C 0.890 175.510 174.600 0.032 0.000 1.006 2 S CA 0.591 58.818 58.200 0.044 0.000 1.075 2 S CB -0.729 62.496 63.200 0.042 0.000 0.786 2 S HN 1.514 nan 8.310 nan 0.000 0.468 3 H N -1.292 117.792 119.070 0.024 0.000 2.582 3 H HA 0.780 5.338 4.556 0.003 0.000 0.345 3 H C 0.821 176.159 175.328 0.017 0.000 1.104 3 H CA -0.115 55.941 56.048 0.014 0.000 1.390 3 H CB 0.063 29.826 29.762 0.002 0.000 1.461 3 H HN 0.899 nan 8.280 nan 0.000 0.551 349 Q N 0.999 120.801 119.800 0.003 0.000 2.119 349 Q HA 0.004 4.346 4.340 0.003 0.000 0.201 349 Q C 2.236 178.252 176.000 0.027 0.000 0.972 349 Q CA 1.364 57.175 55.803 0.013 0.000 0.847 349 Q CB 0.212 28.951 28.738 0.002 0.000 0.903 349 Q HN 0.395 nan 8.270 nan 0.000 0.433 350 L N 0.596 121.820 121.223 0.003 0.000 2.141 350 L HA -0.163 4.179 4.340 0.003 0.000 0.209 350 L C 2.310 179.138 176.870 -0.071 0.000 1.094 350 L CA 0.772 55.586 54.840 -0.044 0.000 0.763 350 L CB -0.252 41.805 42.059 -0.004 0.000 0.908 350 L HN 0.110 nan 8.230 nan 0.000 0.437 351 K N -0.646 119.744 120.400 -0.017 0.000 2.097 351 K HA -0.218 4.104 4.320 0.003 0.000 0.205 351 K C 2.017 178.612 176.600 -0.009 0.000 1.050 351 K CA 1.348 57.628 56.287 -0.012 0.000 0.938 351 K CB -0.460 32.049 32.500 0.014 0.000 0.718 351 K HN 0.318 nan 8.250 nan 0.000 0.442 352 H N 0.453 119.480 119.070 -0.071 0.000 2.353 352 H HA -0.080 4.477 4.556 0.001 0.000 0.300 352 H C 2.032 177.311 175.328 -0.081 0.000 1.090 352 H CA 1.908 57.922 56.048 -0.058 0.000 1.327 352 H CB -0.245 29.479 29.762 -0.063 0.000 1.383 352 H HN 0.124 nan 8.280 nan 0.000 0.508 353 C N 0.202 119.373 119.300 -0.215 0.000 2.429 353 C HA -0.096 4.366 4.460 0.003 0.000 0.277 353 C C 2.662 177.302 174.990 -0.584 0.000 1.262 353 C CA 1.371 60.030 59.018 -0.598 0.000 1.733 353 C CB -1.084 25.990 27.740 -1.110 0.000 2.010 353 C HN 0.698 nan 8.230 nan 0.000 0.483 354 N N 0.854 119.345 118.700 -0.348 0.000 2.244 354 N HA -0.044 4.697 4.740 0.003 0.000 0.183 354 N C 1.781 177.246 175.510 -0.074 0.000 1.016 354 N CA 1.667 54.617 53.050 -0.167 0.000 0.866 354 N CB -0.405 38.031 38.487 -0.085 0.000 0.980 354 N HN 0.466 nan 8.380 nan 0.000 0.430 355 G N 0.499 109.241 108.800 -0.097 0.000 2.418 355 G HA2 -0.164 3.798 3.960 0.003 0.000 0.217 355 G HA3 -0.164 3.798 3.960 0.003 0.000 0.217 355 G C 1.586 176.477 174.900 -0.015 0.000 1.158 355 G CA 0.710 45.778 45.100 -0.053 0.000 0.771 355 G HN 0.351 nan 8.290 nan 0.000 0.545 356 I N 0.261 120.802 120.570 -0.050 0.000 2.179 356 I HA -0.141 4.031 4.170 0.003 0.000 0.242 356 I C 2.678 178.932 176.117 0.228 0.000 1.088 356 I CA 0.623 61.991 61.300 0.112 0.000 1.357 356 I CB -0.226 37.915 38.000 0.234 0.000 1.051 356 I HN 0.123 nan 8.210 nan 0.000 0.409 357 L N 0.720 122.090 121.223 0.245 0.000 2.012 357 L HA -0.258 4.083 4.340 0.003 0.000 0.210 357 L C 2.723 179.695 176.870 0.170 0.000 1.073 357 L CA 1.678 56.675 54.840 0.263 0.000 0.748 357 L CB -0.373 41.840 42.059 0.257 0.000 0.891 357 L HN 0.238 nan 8.230 nan 0.000 0.431 358 K N -0.149 120.320 120.400 0.116 0.000 2.063 358 K HA -0.261 4.061 4.320 0.003 0.000 0.208 358 K C 1.847 178.522 176.600 0.125 0.000 1.048 358 K CA 1.618 57.960 56.287 0.092 0.000 0.928 358 K CB -0.307 32.229 32.500 0.059 0.000 0.713 358 K HN 0.473 nan 8.250 nan 0.000 0.442 359 E N 0.860 121.154 120.200 0.157 0.000 2.072 359 E HA -0.120 4.232 4.350 0.003 0.000 0.191 359 E C 2.098 178.897 176.600 0.332 0.000 0.985 359 E CA 0.640 57.176 56.400 0.227 0.000 0.801 359 E CB 0.015 29.862 29.700 0.245 0.000 0.750 359 E HN 0.173 nan 8.360 nan 0.000 0.452 360 L N 0.509 121.900 121.223 0.280 0.000 2.187 360 L HA -0.169 4.172 4.340 0.003 0.000 0.213 360 L C 2.201 179.260 176.870 0.315 0.000 1.100 360 L CA 0.756 55.765 54.840 0.282 0.000 0.765 360 L CB -0.218 41.977 42.059 0.226 0.000 0.904 360 L HN 0.255 nan 8.230 nan 0.000 0.437 361 L N -0.750 120.612 121.223 0.232 0.000 2.592 361 L HA 0.080 4.422 4.340 0.003 0.000 0.227 361 L C 1.355 178.287 176.870 0.102 0.000 1.127 361 L CA -0.360 54.568 54.840 0.147 0.000 0.884 361 L CB -0.081 41.987 42.059 0.015 0.000 1.065 361 L HN 0.232 nan 8.230 nan 0.000 0.457 362 S N -1.279 114.513 115.700 0.153 0.000 2.632 362 S HA 0.116 4.588 4.470 0.003 0.000 0.267 362 S C 0.998 175.646 174.600 0.080 0.000 1.276 362 S CA -0.645 57.609 58.200 0.090 0.000 0.998 362 S CB 1.679 64.922 63.200 0.073 0.000 0.953 362 S HN -0.011 nan 8.310 nan 0.000 0.547 363 K N 1.327 121.746 120.400 0.033 0.000 2.152 363 K HA -0.098 4.223 4.320 0.003 0.000 0.206 363 K C 1.990 178.565 176.600 -0.041 0.000 1.048 363 K CA 1.741 58.041 56.287 0.021 0.000 0.933 363 K CB -0.477 32.027 32.500 0.007 0.000 0.721 363 K HN 0.765 nan 8.250 nan 0.000 0.447 364 K N -0.663 119.662 120.400 -0.124 0.000 2.160 364 K HA -0.185 4.136 4.320 0.003 0.000 0.206 364 K C 0.792 177.156 176.600 -0.393 0.000 1.047 364 K CA 1.594 57.712 56.287 -0.281 0.000 0.930 364 K CB -0.058 32.179 32.500 -0.438 0.000 0.720 364 K HN 0.374 nan 8.250 nan 0.000 0.450 365 H N -1.546 117.482 119.070 -0.070 0.000 2.672 365 H HA 0.250 4.807 4.556 0.002 0.000 0.277 365 H C 1.373 176.406 175.328 -0.491 0.000 1.074 365 H CA 0.470 56.285 56.048 -0.388 0.000 1.173 365 H CB 0.718 30.405 29.762 -0.125 0.000 1.558 365 H HN 0.260 nan 8.280 nan 0.000 0.539 366 A N 1.367 124.151 122.820 -0.061 0.000 1.986 366 A HA -0.155 4.167 4.320 0.003 0.000 0.220 366 A C 2.588 180.209 177.584 0.062 0.000 1.171 366 A CA 1.578 53.668 52.037 0.089 0.000 0.640 366 A CB -0.527 18.573 19.000 0.166 0.000 0.811 366 A HN 0.398 nan 8.150 nan 0.000 0.451 367 A N -0.971 121.819 122.820 -0.051 0.000 1.978 367 A HA -0.029 4.293 4.320 0.003 0.000 0.220 367 A C 1.832 179.588 177.584 0.288 0.000 1.170 367 A CA 1.660 53.784 52.037 0.146 0.000 0.636 367 A CB -0.656 18.450 19.000 0.175 0.000 0.810 367 A HN 1.097 nan 8.150 nan 0.000 0.448 368 Y N -5.003 115.430 120.300 0.222 0.000 2.471 368 Y HA 0.699 5.250 4.550 0.002 0.000 0.249 368 Y C 1.817 177.736 175.900 0.032 0.000 1.116 368 Y CA -0.115 58.041 58.100 0.092 0.000 1.240 368 Y CB -0.314 38.218 38.460 0.120 0.000 1.251 368 Y HN 0.103 nan 8.280 nan 0.000 0.527 369 A N 2.011 124.809 122.820 -0.038 0.000 2.095 369 A HA 0.028 4.350 4.320 0.003 0.000 0.212 369 A C 1.749 179.074 177.584 -0.431 0.000 1.162 369 A CA 0.493 52.563 52.037 0.054 0.000 0.753 369 A CB -1.153 17.944 19.000 0.161 0.000 0.840 369 A HN 0.759 nan 8.150 nan 0.000 0.468 370 W N 0.797 121.645 121.300 -0.754 0.000 2.331 370 W HA -0.112 4.549 4.660 0.002 0.000 0.291 370 W C -1.674 174.411 176.519 -0.724 0.000 1.214 370 W CA 1.504 58.127 57.345 -1.203 0.000 1.228 370 W CB -2.222 26.894 29.460 -0.573 0.000 1.135 370 W HN 0.269 nan 8.180 nan 0.000 0.537 371 P HA -0.104 nan 4.420 nan 0.000 0.226 371 P C 0.738 177.411 177.300 -1.044 0.000 1.153 371 P CA 1.479 63.781 63.100 -1.330 0.000 0.777 371 P CB -0.600 30.010 31.700 -1.817 0.000 0.794 372 F N -4.482 115.291 119.950 -0.296 0.000 2.664 372 F HA 0.187 4.715 4.527 0.003 0.000 0.303 372 F C 1.558 177.386 175.800 0.047 0.000 1.092 372 F CA -0.250 57.666 58.000 -0.140 0.000 1.305 372 F CB -0.459 38.449 39.000 -0.153 0.000 1.054 372 F HN -0.148 nan 8.300 nan 0.000 0.565 373 Y N 0.620 120.964 120.300 0.073 0.000 2.242 373 Y HA 0.009 4.561 4.550 0.003 0.000 0.291 373 Y C 1.302 177.228 175.900 0.044 0.000 1.137 373 Y CA 0.607 58.756 58.100 0.082 0.000 1.181 373 Y CB -0.296 38.229 38.460 0.108 0.000 0.989 373 Y HN -0.192 nan 8.280 nan 0.000 0.527 374 K N -0.938 119.573 120.400 0.184 0.000 2.444 374 K HA 0.402 4.724 4.320 0.003 0.000 0.252 374 K C -2.847 173.770 176.600 0.028 0.000 0.993 374 K CA -2.498 53.844 56.287 0.091 0.000 0.847 374 K CB 0.966 33.516 32.500 0.084 0.000 1.340 374 K HN -0.258 nan 8.250 nan 0.000 0.446 375 P HA 0.026 nan 4.420 nan 0.000 0.266 375 P C -0.387 176.875 177.300 -0.063 0.000 1.195 375 P CA -0.274 62.824 63.100 -0.005 0.000 0.768 375 P CB 0.384 32.094 31.700 0.018 0.000 0.838 376 V N 3.593 123.423 119.914 -0.140 0.000 2.493 376 V HA -0.048 4.074 4.120 0.003 0.000 0.292 376 V C 0.914 176.863 176.094 -0.242 0.000 1.016 376 V CA 0.711 62.821 62.300 -0.317 0.000 1.097 376 V CB -0.068 31.316 31.823 -0.732 0.000 0.947 376 V HN 0.551 nan 8.190 nan 0.000 0.479 377 D N 4.614 124.898 120.400 -0.194 0.000 2.500 377 D HA 0.387 5.029 4.640 0.003 0.000 0.219 377 D C 0.973 177.176 176.300 -0.162 0.000 1.137 377 D CA 0.249 54.185 54.000 -0.107 0.000 0.946 377 D CB 1.328 42.092 40.800 -0.060 0.000 1.022 377 D HN 0.586 nan 8.370 nan 0.000 0.518 378 A N 2.549 125.259 122.820 -0.183 0.000 1.873 378 A HA -0.216 4.106 4.320 0.003 0.000 0.218 378 A C 2.286 179.788 177.584 -0.136 0.000 1.193 378 A CA 1.773 53.671 52.037 -0.233 0.000 0.629 378 A CB -0.370 18.549 19.000 -0.134 0.000 0.826 378 A HN 0.525 nan 8.150 nan 0.000 0.447 379 S N -0.138 115.560 115.700 -0.003 0.000 2.359 379 S HA -0.096 4.376 4.470 0.003 0.000 0.224 379 S C 2.320 176.927 174.600 0.012 0.000 1.035 379 S CA 1.384 59.622 58.200 0.063 0.000 1.018 379 S CB -0.625 62.644 63.200 0.115 0.000 0.876 379 S HN 0.869 nan 8.310 nan 0.000 0.448 380 A N 1.020 123.833 122.820 -0.012 0.000 1.978 380 A HA 0.007 4.329 4.320 0.003 0.000 0.220 380 A C 1.947 179.507 177.584 -0.040 0.000 1.170 380 A CA 1.176 53.204 52.037 -0.014 0.000 0.636 380 A CB -0.582 18.407 19.000 -0.019 0.000 0.810 380 A HN 0.485 nan 8.150 nan 0.000 0.448 381 L N -1.483 119.685 121.223 -0.092 0.000 2.592 381 L HA 0.228 4.570 4.340 0.003 0.000 0.227 381 L C 1.626 178.417 176.870 -0.132 0.000 1.127 381 L CA 0.467 55.246 54.840 -0.101 0.000 0.884 381 L CB -0.117 41.859 42.059 -0.139 0.000 1.065 381 L HN 0.554 nan 8.230 nan 0.000 0.457 382 G N 0.829 109.492 108.800 -0.228 0.000 2.143 382 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 382 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 382 G C 0.288 174.839 174.900 -0.582 0.000 0.991 382 G CA -0.105 44.743 45.100 -0.419 0.000 0.689 382 G HN 0.290 nan 8.290 nan 0.000 0.522 383 L N 1.477 122.444 121.223 -0.427 0.000 2.536 383 L HA 0.324 4.665 4.340 0.003 0.000 0.242 383 L C 1.443 178.210 176.870 -0.172 0.000 1.280 383 L CA -0.937 53.787 54.840 -0.194 0.000 1.221 383 L CB -0.177 41.778 42.059 -0.174 0.000 1.449 383 L HN 0.132 nan 8.230 nan 0.000 0.405 384 H N 0.789 119.918 119.070 0.098 0.000 2.567 384 H HA -0.075 4.483 4.556 0.003 0.000 0.276 384 H C 0.948 176.344 175.328 0.113 0.000 1.016 384 H CA 0.882 56.987 56.048 0.096 0.000 1.186 384 H CB 0.043 29.850 29.762 0.075 0.000 1.351 384 H HN 0.674 nan 8.280 nan 0.000 0.605 385 D N -1.381 119.146 120.400 0.210 0.000 2.398 385 D HA -0.120 4.522 4.640 0.003 0.000 0.210 385 D C 1.730 178.123 176.300 0.156 0.000 1.094 385 D CA -0.377 53.737 54.000 0.191 0.000 0.839 385 D CB -0.787 40.133 40.800 0.200 0.000 0.963 385 D HN 0.173 nan 8.370 nan 0.000 0.506 386 Y N 1.896 122.135 120.300 -0.101 0.000 2.097 386 Y HA -0.259 4.293 4.550 0.003 0.000 0.282 386 Y C 1.889 177.566 175.900 -0.372 0.000 1.152 386 Y CA 1.978 59.808 58.100 -0.449 0.000 1.136 386 Y CB -0.254 37.739 38.460 -0.779 0.000 0.975 386 Y HN 0.107 nan 8.280 nan 0.000 0.498 387 H N -0.421 118.640 119.070 -0.016 0.000 2.556 387 H HA -0.032 4.525 4.556 0.003 0.000 0.268 387 H C 1.073 176.348 175.328 -0.089 0.000 0.996 387 H CA 1.099 57.102 56.048 -0.075 0.000 1.157 387 H CB 0.029 29.802 29.762 0.019 0.000 1.355 387 H HN 0.569 nan 8.280 nan 0.000 0.597 388 D N 0.005 120.412 120.400 0.012 0.000 2.301 388 D HA 0.030 4.672 4.640 0.003 0.000 0.206 388 D C 1.995 178.273 176.300 -0.038 0.000 0.979 388 D CA 0.278 54.283 54.000 0.008 0.000 0.874 388 D CB 0.718 41.542 40.800 0.040 0.000 0.968 388 D HN 0.381 nan 8.370 nan 0.000 0.510 389 I N 0.608 121.129 120.570 -0.081 0.000 2.628 389 I HA -0.029 4.143 4.170 0.003 0.000 0.255 389 I C 0.510 176.522 176.117 -0.176 0.000 1.119 389 I CA 0.387 61.638 61.300 -0.082 0.000 1.448 389 I CB 0.633 38.649 38.000 0.026 0.000 1.133 389 I HN -0.187 nan 8.210 nan 0.000 0.438 390 I N 2.277 122.624 120.570 -0.371 0.000 2.306 390 I HA 0.087 4.258 4.170 0.003 0.000 0.288 390 I C 1.196 177.163 176.117 -0.250 0.000 1.036 390 I CA 0.232 61.298 61.300 -0.390 0.000 1.221 390 I CB 0.946 38.468 38.000 -0.797 0.000 1.385 390 I HN 0.163 nan 8.210 nan 0.000 0.472 391 K N 5.295 125.567 120.400 -0.212 0.000 2.167 391 K HA -0.009 4.313 4.320 0.003 0.000 0.203 391 K C 0.026 176.307 176.600 -0.532 0.000 1.052 391 K CA 1.066 57.145 56.287 -0.347 0.000 0.956 391 K CB 0.366 32.621 32.500 -0.409 0.000 0.735 391 K HN 0.512 nan 8.250 nan 0.000 0.451 392 H N 1.005 120.060 119.070 -0.024 0.000 2.675 392 H HA 0.301 4.859 4.556 0.003 0.000 0.258 392 H C -2.601 172.724 175.328 -0.004 0.000 1.271 392 H CA -2.383 53.660 56.048 -0.008 0.000 1.462 392 H CB 1.231 30.983 29.762 -0.017 0.000 1.467 392 H HN 0.106 nan 8.280 nan 0.000 0.501 393 P HA 0.101 nan 4.420 nan 0.000 0.269 393 P C -0.062 177.285 177.300 0.078 0.000 1.209 393 P CA -0.217 62.956 63.100 0.121 0.000 0.776 393 P CB 0.748 32.572 31.700 0.207 0.000 0.876 394 M N 2.521 122.144 119.600 0.038 0.000 2.471 394 M HA 0.415 4.897 4.480 0.003 0.000 0.284 394 M C -2.202 174.076 176.300 -0.037 0.000 1.203 394 M CA -0.415 54.876 55.300 -0.016 0.000 0.915 394 M CB 1.961 34.517 32.600 -0.074 0.000 1.734 394 M HN 0.463 nan 8.290 nan 0.000 0.485 395 D N 3.054 123.432 120.400 -0.037 0.000 2.615 395 D HA 0.284 4.925 4.640 0.003 0.000 0.267 395 D C -0.187 176.103 176.300 -0.017 0.000 1.236 395 D CA -0.565 53.425 54.000 -0.016 0.000 0.839 395 D CB 0.730 41.548 40.800 0.030 0.000 1.380 395 D HN 0.694 nan 8.370 nan 0.000 0.433 396 L N 0.550 121.790 121.223 0.029 0.000 2.131 396 L HA -0.172 4.169 4.340 0.003 0.000 0.210 396 L C 2.630 179.539 176.870 0.065 0.000 1.092 396 L CA 1.862 56.730 54.840 0.045 0.000 0.759 396 L CB -0.563 41.574 42.059 0.130 0.000 0.903 396 L HN 0.549 nan 8.230 nan 0.000 0.435 397 S N -1.646 114.094 115.700 0.068 0.000 2.402 397 S HA -0.150 4.322 4.470 0.003 0.000 0.229 397 S C 1.895 176.521 174.600 0.043 0.000 1.021 397 S CA 1.493 59.721 58.200 0.048 0.000 0.974 397 S CB -0.524 62.701 63.200 0.042 0.000 0.800 397 S HN 0.343 nan 8.310 nan 0.000 0.484 398 T N 2.023 116.600 114.554 0.039 0.000 2.857 398 T HA 0.078 4.430 4.350 0.003 0.000 0.266 398 T C 1.876 176.613 174.700 0.062 0.000 1.048 398 T CA 1.174 63.293 62.100 0.033 0.000 1.139 398 T CB -0.422 68.460 68.868 0.022 0.000 0.874 398 T HN 0.287 nan 8.240 nan 0.000 0.455 399 V N 1.683 121.653 119.914 0.094 0.000 2.343 399 V HA -0.158 3.964 4.120 0.003 0.000 0.247 399 V C 2.490 178.744 176.094 0.265 0.000 1.051 399 V CA 1.612 64.046 62.300 0.223 0.000 1.036 399 V CB -0.505 31.384 31.823 0.110 0.000 0.654 399 V HN 0.429 nan 8.190 nan 0.000 0.451 400 K N 0.314 120.810 120.400 0.160 0.000 2.057 400 K HA -0.226 4.095 4.320 0.003 0.000 0.207 400 K C 2.416 179.070 176.600 0.090 0.000 1.049 400 K CA 1.706 58.073 56.287 0.133 0.000 0.931 400 K CB -0.187 32.361 32.500 0.080 0.000 0.714 400 K HN 0.318 nan 8.250 nan 0.000 0.440 401 R N 0.935 121.466 120.500 0.052 0.000 2.081 401 R HA -0.135 4.207 4.340 0.003 0.000 0.235 401 R C 1.919 178.206 176.300 -0.022 0.000 1.131 401 R CA 1.831 57.938 56.100 0.012 0.000 0.960 401 R CB -0.002 30.297 30.300 -0.001 0.000 0.856 401 R HN 0.129 nan 8.270 nan 0.000 0.436 402 K N -0.192 120.173 120.400 -0.059 0.000 2.148 402 K HA -0.163 4.159 4.320 0.003 0.000 0.204 402 K C 2.031 178.508 176.600 -0.205 0.000 1.050 402 K CA 1.545 57.680 56.287 -0.253 0.000 0.942 402 K CB -0.142 32.022 32.500 -0.561 0.000 0.724 402 K HN 0.137 nan 8.250 nan 0.000 0.446 403 M N 1.721 121.363 119.600 0.070 0.000 2.099 403 M HA -0.127 4.355 4.480 0.003 0.000 0.262 403 M C 1.466 177.810 176.300 0.073 0.000 1.067 403 M CA 1.755 57.171 55.300 0.193 0.000 1.124 403 M CB 0.028 32.788 32.600 0.267 0.000 1.353 403 M HN 0.037 nan 8.290 nan 0.000 0.410 404 E N -0.353 119.874 120.200 0.045 0.000 2.110 404 E HA -0.164 4.188 4.350 0.003 0.000 0.193 404 E C 1.214 177.815 176.600 0.002 0.000 0.988 404 E CA 1.397 57.810 56.400 0.022 0.000 0.804 404 E CB -0.478 29.233 29.700 0.018 0.000 0.745 404 E HN 0.704 nan 8.360 nan 0.000 0.458 405 N N 0.605 119.293 118.700 -0.020 0.000 2.449 405 N HA 0.074 4.816 4.740 0.003 0.000 0.191 405 N C -0.484 175.004 175.510 -0.038 0.000 1.161 405 N CA -0.169 52.860 53.050 -0.034 0.000 0.863 405 N CB 0.210 38.666 38.487 -0.053 0.000 0.980 405 N HN 0.005 nan 8.380 nan 0.000 0.458 406 R N 0.486 120.971 120.500 -0.024 0.000 3.525 406 R HA -0.185 4.157 4.340 0.003 0.000 0.276 406 R C 0.038 176.315 176.300 -0.039 0.000 1.116 406 R CA 0.284 56.380 56.100 -0.006 0.000 0.745 406 R CB -1.391 28.912 30.300 0.006 0.000 1.185 406 R HN 0.358 nan 8.270 nan 0.000 0.454 407 D N -0.142 120.177 120.400 -0.135 0.000 2.123 407 D HA -0.085 4.557 4.640 0.003 0.000 0.200 407 D C 0.116 176.324 176.300 -0.154 0.000 0.976 407 D CA 1.147 55.024 54.000 -0.204 0.000 0.831 407 D CB 0.104 40.688 40.800 -0.361 0.000 0.974 407 D HN 0.238 nan 8.370 nan 0.000 0.469 408 Y N 0.941 121.276 120.300 0.058 0.000 2.465 408 Y HA 0.204 4.756 4.550 0.003 0.000 0.331 408 Y C 1.768 177.702 175.900 0.057 0.000 1.102 408 Y CA 0.024 58.169 58.100 0.076 0.000 1.358 408 Y CB 0.646 39.182 38.460 0.128 0.000 1.213 408 Y HN -0.166 nan 8.280 nan 0.000 0.525 409 R N 1.279 121.906 120.500 0.212 0.000 2.254 409 R HA 0.055 4.397 4.340 0.003 0.000 0.195 409 R C -0.259 176.115 176.300 0.123 0.000 0.957 409 R CA 0.721 56.899 56.100 0.129 0.000 1.024 409 R CB 0.255 30.608 30.300 0.090 0.000 0.952 409 R HN 0.796 nan 8.270 nan 0.000 0.484 410 D N -2.320 118.173 120.400 0.154 0.000 2.643 410 D HA 0.130 4.772 4.640 0.003 0.000 0.283 410 D C 0.131 176.520 176.300 0.149 0.000 1.242 410 D CA -0.338 53.736 54.000 0.124 0.000 0.863 410 D CB 0.918 41.779 40.800 0.102 0.000 1.382 410 D HN -0.153 nan 8.370 nan 0.000 0.444 411 A N 0.372 123.282 122.820 0.150 0.000 1.933 411 A HA -0.222 4.100 4.320 0.003 0.000 0.218 411 A C 2.079 179.854 177.584 0.317 0.000 1.175 411 A CA 1.977 54.163 52.037 0.248 0.000 0.628 411 A CB -0.800 18.353 19.000 0.256 0.000 0.814 411 A HN 0.636 nan 8.150 nan 0.000 0.444 412 Q N -0.603 119.336 119.800 0.232 0.000 2.096 412 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 412 Q C 2.045 178.104 176.000 0.099 0.000 0.982 412 Q CA 1.661 57.572 55.803 0.180 0.000 0.850 412 Q CB -0.219 28.597 28.738 0.130 0.000 0.901 412 Q HN 0.756 nan 8.270 nan 0.000 0.422 413 E N 0.041 120.307 120.200 0.110 0.000 2.051 413 E HA -0.200 4.152 4.350 0.003 0.000 0.192 413 E C 1.760 178.317 176.600 -0.071 0.000 0.991 413 E CA 1.058 57.521 56.400 0.105 0.000 0.799 413 E CB -0.161 29.697 29.700 0.264 0.000 0.748 413 E HN 0.285 nan 8.360 nan 0.000 0.449 414 F N 1.431 121.111 119.950 -0.452 0.000 2.069 414 F HA -0.215 4.316 4.527 0.005 0.000 0.298 414 F C 2.181 177.712 175.800 -0.449 0.000 1.113 414 F CA 1.684 59.153 58.000 -0.885 0.000 1.214 414 F CB -0.467 38.155 39.000 -0.631 0.000 0.978 414 F HN -0.048 nan 8.300 nan 0.000 0.474 415 A N 0.652 123.323 122.820 -0.248 0.000 1.940 415 A HA -0.102 4.219 4.320 0.003 0.000 0.219 415 A C 2.423 179.775 177.584 -0.387 0.000 1.176 415 A CA 1.945 53.752 52.037 -0.384 0.000 0.631 415 A CB -1.650 17.127 19.000 -0.372 0.000 0.814 415 A HN 0.596 nan 8.150 nan 0.000 0.446 416 A N -0.263 122.413 122.820 -0.239 0.000 1.933 416 A HA -0.191 4.131 4.320 0.003 0.000 0.218 416 A C 1.819 179.256 177.584 -0.245 0.000 1.175 416 A CA 1.976 53.906 52.037 -0.178 0.000 0.628 416 A CB -0.533 18.417 19.000 -0.084 0.000 0.814 416 A HN 0.452 nan 8.150 nan 0.000 0.444 417 D N -0.513 119.705 120.400 -0.304 0.000 2.123 417 D HA -0.067 4.575 4.640 0.003 0.000 0.200 417 D C 2.093 178.103 176.300 -0.483 0.000 0.976 417 D CA 1.241 55.068 54.000 -0.289 0.000 0.831 417 D CB -0.272 40.438 40.800 -0.151 0.000 0.974 417 D HN 0.191 nan 8.370 nan 0.000 0.469 418 V N 0.796 120.248 119.914 -0.770 0.000 2.343 418 V HA -0.218 3.904 4.120 0.003 0.000 0.247 418 V C 2.393 177.951 176.094 -0.892 0.000 1.051 418 V CA 1.588 63.271 62.300 -1.029 0.000 1.036 418 V CB -0.326 30.538 31.823 -1.598 0.000 0.654 418 V HN 0.112 nan 8.190 nan 0.000 0.451 419 R N -0.571 119.589 120.500 -0.567 0.000 2.115 419 R HA -0.082 4.260 4.340 0.003 0.000 0.230 419 R C 2.180 178.361 176.300 -0.198 0.000 1.111 419 R CA 1.103 57.065 56.100 -0.230 0.000 0.976 419 R CB -0.445 29.799 30.300 -0.094 0.000 0.870 419 R HN 0.411 nan 8.270 nan 0.000 0.445 420 L N 0.840 121.918 121.223 -0.242 0.000 2.046 420 L HA -0.132 4.210 4.340 0.003 0.000 0.208 420 L C 2.153 178.900 176.870 -0.205 0.000 1.077 420 L CA 1.685 56.427 54.840 -0.163 0.000 0.747 420 L CB -0.400 41.578 42.059 -0.136 0.000 0.896 420 L HN 0.171 nan 8.230 nan 0.000 0.432 421 M N -1.613 117.773 119.600 -0.356 0.000 2.080 421 M HA -0.264 4.217 4.480 0.003 0.000 0.260 421 M C 2.067 178.116 176.300 -0.419 0.000 1.068 421 M CA 2.067 57.126 55.300 -0.402 0.000 1.109 421 M CB -0.207 32.020 32.600 -0.622 0.000 1.342 421 M HN 0.277 nan 8.290 nan 0.000 0.405 422 F N 0.112 119.813 119.950 -0.414 0.000 2.146 422 F HA -0.091 4.438 4.527 0.002 0.000 0.298 422 F C 2.698 178.045 175.800 -0.754 0.000 1.096 422 F CA 1.331 58.941 58.000 -0.650 0.000 1.275 422 F CB -1.278 37.387 39.000 -0.558 0.000 1.008 422 F HN 0.173 nan 8.300 nan 0.000 0.480 423 S N 0.281 115.882 115.700 -0.165 0.000 2.370 423 S HA -0.191 4.280 4.470 0.003 0.000 0.226 423 S C 1.861 176.438 174.600 -0.038 0.000 1.033 423 S CA 1.312 59.501 58.200 -0.017 0.000 1.011 423 S CB -0.444 62.784 63.200 0.048 0.000 0.852 423 S HN 0.357 nan 8.310 nan 0.000 0.457 424 N N 0.891 119.550 118.700 -0.067 0.000 2.166 424 N HA -0.094 4.647 4.740 0.003 0.000 0.186 424 N C 1.899 177.428 175.510 0.032 0.000 1.019 424 N CA 0.959 53.997 53.050 -0.019 0.000 0.856 424 N CB -0.935 37.544 38.487 -0.013 0.000 0.993 424 N HN 0.444 nan 8.380 nan 0.000 0.426 425 C N 0.489 119.768 119.300 -0.035 0.000 2.446 425 C HA -0.097 4.365 4.460 0.003 0.000 0.277 425 C C 2.311 177.351 174.990 0.083 0.000 1.275 425 C CA 0.416 59.448 59.018 0.024 0.000 1.727 425 C CB -1.337 26.406 27.740 0.004 0.000 2.010 425 C HN 0.393 nan 8.230 nan 0.000 0.486 426 Y N 1.299 121.666 120.300 0.111 0.000 2.352 426 Y HA -0.017 4.535 4.550 0.003 0.000 0.292 426 Y C 2.493 178.423 175.900 0.051 0.000 1.136 426 Y CA 1.497 59.637 58.100 0.067 0.000 1.227 426 Y CB -0.888 37.599 38.460 0.045 0.000 0.991 426 Y HN 0.448 nan 8.280 nan 0.000 0.545 427 K N -0.877 119.638 120.400 0.190 0.000 2.076 427 K HA -0.193 4.129 4.320 0.003 0.000 0.204 427 K C 2.032 178.690 176.600 0.097 0.000 1.051 427 K CA 1.089 57.446 56.287 0.116 0.000 0.949 427 K CB -0.417 32.127 32.500 0.075 0.000 0.726 427 K HN 0.271 nan 8.250 nan 0.000 0.443 428 Y N 1.586 121.888 120.300 0.004 0.000 2.243 428 Y HA 0.060 4.611 4.550 0.003 0.000 0.293 428 Y C 0.312 176.227 175.900 0.025 0.000 1.124 428 Y CA 0.724 58.823 58.100 -0.003 0.000 1.159 428 Y CB 0.217 38.690 38.460 0.022 0.000 1.008 428 Y HN 0.014 nan 8.280 nan 0.000 0.527 429 N N 1.559 120.281 118.700 0.036 0.000 2.509 429 N HA 0.214 4.955 4.740 0.003 0.000 0.287 429 N C -2.656 172.863 175.510 0.014 0.000 1.121 429 N CA -1.378 51.652 53.050 -0.032 0.000 0.977 429 N CB 0.755 39.233 38.487 -0.015 0.000 1.167 429 N HN 0.013 nan 8.380 nan 0.000 0.476 430 P HA 0.161 nan 4.420 nan 0.000 0.271 430 P C -1.769 175.584 177.300 0.088 0.000 1.218 430 P CA -0.892 62.235 63.100 0.045 0.000 0.780 430 P CB 0.247 31.977 31.700 0.050 0.000 0.901 431 P HA -0.160 nan 4.420 nan 0.000 0.220 431 P C 0.306 177.643 177.300 0.062 0.000 1.144 431 P CA 1.486 64.616 63.100 0.050 0.000 0.800 431 P CB 0.011 31.716 31.700 0.009 0.000 0.772 432 D N -3.496 116.942 120.400 0.064 0.000 2.349 432 D HA -0.031 4.611 4.640 0.003 0.000 0.214 432 D C 0.641 176.988 176.300 0.077 0.000 1.063 432 D CA 0.213 54.244 54.000 0.051 0.000 0.847 432 D CB -0.333 40.479 40.800 0.019 0.000 0.933 432 D HN 0.281 nan 8.370 nan 0.000 0.513 433 H N 2.349 121.438 119.070 0.031 0.000 2.815 433 H HA -0.011 4.547 4.556 0.003 0.000 0.350 433 H C 0.825 176.180 175.328 0.045 0.000 1.080 433 H CA 0.392 56.463 56.048 0.037 0.000 1.433 433 H CB 1.160 30.948 29.762 0.044 0.000 1.432 433 H HN -0.091 nan 8.280 nan 0.000 0.592 434 D N 3.692 124.212 120.400 0.199 0.000 2.182 434 D HA -0.160 4.481 4.640 0.003 0.000 0.201 434 D C 2.192 178.641 176.300 0.249 0.000 0.986 434 D CA 1.653 55.769 54.000 0.194 0.000 0.847 434 D CB 0.116 40.982 40.800 0.110 0.000 0.942 434 D HN 0.534 nan 8.370 nan 0.000 0.467 435 V N -0.848 119.297 119.914 0.384 0.000 2.490 435 V HA -0.163 3.959 4.120 0.003 0.000 0.250 435 V C 2.418 178.600 176.094 0.147 0.000 1.061 435 V CA 1.003 63.341 62.300 0.063 0.000 1.064 435 V CB -0.918 30.776 31.823 -0.214 0.000 0.670 435 V HN -0.010 nan 8.190 nan 0.000 0.461 436 V N 1.012 121.040 119.914 0.191 0.000 2.427 436 V HA -0.090 4.031 4.120 0.003 0.000 0.248 436 V C 3.095 179.315 176.094 0.210 0.000 1.051 436 V CA 1.958 64.406 62.300 0.247 0.000 1.048 436 V CB -1.072 30.892 31.823 0.235 0.000 0.666 436 V HN 0.653 nan 8.190 nan 0.000 0.456 437 A N -0.402 122.506 122.820 0.148 0.000 1.902 437 A HA -0.221 4.101 4.320 0.003 0.000 0.217 437 A C 2.223 179.850 177.584 0.073 0.000 1.181 437 A CA 2.114 54.202 52.037 0.085 0.000 0.623 437 A CB -0.444 18.597 19.000 0.068 0.000 0.818 437 A HN 0.499 nan 8.150 nan 0.000 0.443 438 M N -0.619 119.058 119.600 0.129 0.000 2.175 438 M HA -0.080 4.402 4.480 0.003 0.000 0.264 438 M C 2.505 178.932 176.300 0.211 0.000 1.063 438 M CA 1.254 56.661 55.300 0.179 0.000 1.119 438 M CB -0.363 32.345 32.600 0.179 0.000 1.377 438 M HN 0.464 nan 8.290 nan 0.000 0.415 439 A N 0.712 123.682 122.820 0.250 0.000 1.902 439 A HA -0.150 4.172 4.320 0.003 0.000 0.217 439 A C 2.176 179.630 177.584 -0.217 0.000 1.181 439 A CA 1.503 53.543 52.037 0.004 0.000 0.623 439 A CB -0.590 18.473 19.000 0.105 0.000 0.818 439 A HN 0.417 nan 8.150 nan 0.000 0.443 440 R N -0.258 120.234 120.500 -0.013 0.000 2.081 440 R HA -0.124 4.218 4.340 0.003 0.000 0.235 440 R C 2.209 178.399 176.300 -0.183 0.000 1.131 440 R CA 1.707 57.752 56.100 -0.091 0.000 0.960 440 R CB -0.287 29.985 30.300 -0.047 0.000 0.856 440 R HN 0.518 nan 8.270 nan 0.000 0.436 441 K N 0.359 120.650 120.400 -0.182 0.000 2.025 441 K HA -0.129 4.193 4.320 0.003 0.000 0.207 441 K C 2.025 178.489 176.600 -0.226 0.000 1.049 441 K CA 0.955 57.073 56.287 -0.281 0.000 0.933 441 K CB -0.188 31.991 32.500 -0.535 0.000 0.714 441 K HN 0.011 nan 8.250 nan 0.000 0.438 442 L N 1.581 122.732 121.223 -0.120 0.000 2.141 442 L HA -0.159 4.183 4.340 0.003 0.000 0.209 442 L C 2.420 179.195 176.870 -0.159 0.000 1.094 442 L CA 1.598 56.448 54.840 0.018 0.000 0.763 442 L CB -0.319 41.839 42.059 0.164 0.000 0.908 442 L HN 0.167 nan 8.230 nan 0.000 0.437 443 Q N -1.041 118.364 119.800 -0.658 0.000 2.167 443 Q HA -0.237 4.105 4.340 0.003 0.000 0.202 443 Q C 1.996 177.927 176.000 -0.114 0.000 0.970 443 Q CA 1.804 57.152 55.803 -0.758 0.000 0.855 443 Q CB -0.251 27.793 28.738 -1.157 0.000 0.911 443 Q HN 0.631 nan 8.270 nan 0.000 0.438 444 D N -0.753 119.602 120.400 -0.073 0.000 2.117 444 D HA -0.145 4.497 4.640 0.003 0.000 0.197 444 D C 1.791 178.220 176.300 0.216 0.000 0.987 444 D CA 1.341 55.416 54.000 0.124 0.000 0.829 444 D CB 0.228 41.059 40.800 0.052 0.000 0.961 444 D HN 0.234 nan 8.370 nan 0.000 0.460 445 V N 0.924 120.891 119.914 0.090 0.000 2.287 445 V HA -0.236 3.886 4.120 0.003 0.000 0.248 445 V C 2.348 178.553 176.094 0.185 0.000 1.053 445 V CA 1.759 64.111 62.300 0.087 0.000 1.027 445 V CB -0.831 30.926 31.823 -0.110 0.000 0.646 445 V HN 0.219 nan 8.190 nan 0.000 0.447 446 F N 1.300 121.301 119.950 0.085 0.000 2.075 446 F HA -0.142 4.387 4.527 0.004 0.000 0.297 446 F C 2.514 178.415 175.800 0.169 0.000 1.113 446 F CA 1.948 60.031 58.000 0.138 0.000 1.218 446 F CB -0.354 38.744 39.000 0.164 0.000 0.984 446 F HN 0.110 nan 8.300 nan 0.000 0.472 447 E N 0.224 120.382 120.200 -0.069 0.000 2.085 447 E HA -0.227 4.124 4.350 0.003 0.000 0.194 447 E C 2.289 178.761 176.600 -0.214 0.000 0.994 447 E CA 1.618 57.886 56.400 -0.220 0.000 0.801 447 E CB -0.974 28.658 29.700 -0.113 0.000 0.743 447 E HN 0.483 nan 8.360 nan 0.000 0.453 448 F N 0.722 120.640 119.950 -0.053 0.000 2.186 448 F HA -0.089 4.439 4.527 0.002 0.000 0.299 448 F C 2.681 178.476 175.800 -0.008 0.000 1.090 448 F CA 1.130 59.117 58.000 -0.021 0.000 1.307 448 F CB -0.103 38.896 39.000 -0.002 0.000 1.019 448 F HN -0.058 nan 8.300 nan 0.000 0.489 449 R N -1.289 119.299 120.500 0.148 0.000 2.127 449 R HA -0.162 4.180 4.340 0.003 0.000 0.217 449 R C 2.165 178.554 176.300 0.148 0.000 1.074 449 R CA 0.809 56.992 56.100 0.138 0.000 0.991 449 R CB -0.516 29.856 30.300 0.120 0.000 0.895 449 R HN 0.308 nan 8.270 nan 0.000 0.450 450 Y N 0.536 120.726 120.300 -0.184 0.000 2.352 450 Y HA -0.037 4.516 4.550 0.004 0.000 0.292 450 Y C 1.890 177.747 175.900 -0.073 0.000 1.136 450 Y CA 1.151 59.139 58.100 -0.186 0.000 1.227 450 Y CB -0.173 37.877 38.460 -0.684 0.000 0.991 450 Y HN 0.162 nan 8.280 nan 0.000 0.545 451 A N -0.077 122.677 122.820 -0.110 0.000 2.121 451 A HA -0.105 4.217 4.320 0.003 0.000 0.218 451 A C 1.901 179.394 177.584 -0.152 0.000 1.154 451 A CA 1.158 53.100 52.037 -0.159 0.000 0.679 451 A CB -0.425 18.483 19.000 -0.154 0.000 0.795 451 A HN 0.455 nan 8.150 nan 0.000 0.458 452 K N -0.767 119.582 120.400 -0.086 0.000 2.504 452 K HA 0.164 4.486 4.320 0.003 0.000 0.199 452 K C 0.220 176.599 176.600 -0.370 0.000 1.028 452 K CA -0.377 55.842 56.287 -0.114 0.000 1.164 452 K CB -0.181 32.332 32.500 0.022 0.000 0.877 452 K HN 0.469 nan 8.250 nan 0.000 0.508 453 M N 2.619 121.930 119.600 -0.482 0.000 2.327 453 M HA 0.045 4.526 4.480 0.003 0.000 0.353 453 M C -2.397 173.617 176.300 -0.476 0.000 1.539 453 M CA -1.609 53.264 55.300 -0.712 0.000 1.039 453 M CB 0.176 32.441 32.600 -0.560 0.000 1.967 453 M HN -0.179 nan 8.290 nan 0.000 0.459 454 P HA 0.420 nan 4.420 nan 0.000 0.268 454 P C -0.986 176.205 177.300 -0.181 0.000 1.204 454 P CA 0.604 63.553 63.100 -0.252 0.000 0.768 454 P CB 0.346 31.927 31.700 -0.199 0.000 0.842 455 D N 0.000 120.321 120.400 -0.131 0.000 6.856 455 D HA 0.000 4.642 4.640 0.003 0.000 0.175 455 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 455 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 455 D HN 0.000 nan 8.370 nan 0.000 0.683