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 2ouo_1_A DATA FIRST_RESID 349 DATA SEQUENCE KVSEQLKCCS GILKEMFAKK HAAYAWPFYK PVDVEALGLH DYCDIIKHPM DATA SEQUENCE DMSTIKSKLE AREYRDAQEF GADVRLMFSN CYKYNPPDHE VVAMARKLQD DATA SEQUENCE VFEMRFAKMP D 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 349 K HA 0.000 nan 4.320 nan 0.000 0.191 349 K C 0.000 176.594 176.600 -0.010 0.000 0.988 349 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 349 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 350 V N 2.397 122.311 119.914 -0.000 0.000 2.332 350 V HA -0.232 3.888 4.120 0.001 0.000 0.248 350 V C 2.699 178.797 176.094 0.007 0.000 1.055 350 V CA 2.933 65.238 62.300 0.009 0.000 1.038 350 V CB -0.201 31.635 31.823 0.022 0.000 0.651 350 V HN 0.795 nan 8.190 nan 0.000 0.450 351 S N -0.527 115.176 115.700 0.005 0.000 2.365 351 S HA -0.265 4.205 4.470 0.001 0.000 0.225 351 S C 2.045 176.640 174.600 -0.008 0.000 1.039 351 S CA 1.869 60.070 58.200 0.002 0.000 1.033 351 S CB -0.296 62.905 63.200 0.002 0.000 0.887 351 S HN 0.625 nan 8.310 nan 0.000 0.447 352 E N 1.008 121.201 120.200 -0.013 0.000 2.072 352 E HA -0.092 4.258 4.350 0.001 0.000 0.191 352 E C 2.402 178.982 176.600 -0.034 0.000 0.985 352 E CA 1.035 57.422 56.400 -0.022 0.000 0.801 352 E CB -0.512 29.175 29.700 -0.022 0.000 0.750 352 E HN 0.703 nan 8.360 nan 0.000 0.452 353 Q N 0.114 119.893 119.800 -0.036 0.000 2.124 353 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 353 Q C 2.481 178.445 176.000 -0.061 0.000 0.977 353 Q CA 0.808 56.580 55.803 -0.052 0.000 0.850 353 Q CB -0.115 28.594 28.738 -0.048 0.000 0.901 353 Q HN 0.277 nan 8.270 nan 0.000 0.429 354 L N 0.617 121.816 121.223 -0.041 0.000 2.131 354 L HA -0.204 4.136 4.340 0.001 0.000 0.210 354 L C 2.287 179.103 176.870 -0.090 0.000 1.092 354 L CA 1.182 55.984 54.840 -0.063 0.000 0.759 354 L CB -0.259 41.800 42.059 0.000 0.000 0.903 354 L HN 0.142 nan 8.230 nan 0.000 0.435 355 K N -0.825 119.542 120.400 -0.055 0.000 2.057 355 K HA -0.159 4.162 4.320 0.001 0.000 0.207 355 K C 2.214 178.778 176.600 -0.060 0.000 1.049 355 K CA 1.536 57.795 56.287 -0.046 0.000 0.931 355 K CB -0.360 32.125 32.500 -0.025 0.000 0.714 355 K HN 0.351 nan 8.250 nan 0.000 0.440 356 C N 0.552 119.812 119.300 -0.066 0.000 2.429 356 C HA -0.153 4.308 4.460 0.001 0.000 0.277 356 C C 2.951 177.886 174.990 -0.091 0.000 1.262 356 C CA 0.285 59.270 59.018 -0.056 0.000 1.733 356 C CB -0.852 26.855 27.740 -0.055 0.000 2.010 356 C HN 0.601 nan 8.230 nan 0.000 0.483 357 C N -0.132 119.035 119.300 -0.223 0.000 2.398 357 C HA -0.148 4.313 4.460 0.001 0.000 0.276 357 C C 3.153 177.872 174.990 -0.452 0.000 1.222 357 C CA 1.854 60.504 59.018 -0.614 0.000 1.746 357 C CB -1.575 25.418 27.740 -1.245 0.000 2.039 357 C HN 0.744 nan 8.230 nan 0.000 0.470 358 S N 0.569 116.123 115.700 -0.243 0.000 2.365 358 S HA -0.122 4.348 4.470 0.001 0.000 0.225 358 S C 2.010 176.628 174.600 0.030 0.000 1.039 358 S CA 2.120 60.285 58.200 -0.057 0.000 1.033 358 S CB -0.660 62.528 63.200 -0.021 0.000 0.887 358 S HN 0.669 nan 8.310 nan 0.000 0.447 359 G N 1.228 110.040 108.800 0.020 0.000 2.422 359 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 359 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 359 G C 1.421 176.394 174.900 0.122 0.000 1.146 359 G CA 0.920 46.060 45.100 0.067 0.000 0.769 359 G HN 0.582 nan 8.290 nan 0.000 0.547 360 I N -0.083 120.568 120.570 0.134 0.000 2.163 360 I HA -0.157 4.014 4.170 0.001 0.000 0.243 360 I C 2.585 178.882 176.117 0.299 0.000 1.085 360 I CA 0.758 62.200 61.300 0.237 0.000 1.347 360 I CB -0.225 37.979 38.000 0.339 0.000 1.044 360 I HN 0.168 nan 8.210 nan 0.000 0.408 361 L N 1.022 122.444 121.223 0.332 0.000 2.093 361 L HA -0.194 4.147 4.340 0.001 0.000 0.208 361 L C 2.462 179.558 176.870 0.377 0.000 1.085 361 L CA 1.800 56.860 54.840 0.365 0.000 0.755 361 L CB -0.640 41.679 42.059 0.435 0.000 0.904 361 L HN 0.084 nan 8.230 nan 0.000 0.435 362 K N -0.423 120.156 120.400 0.299 0.000 2.044 362 K HA -0.294 4.027 4.320 0.001 0.000 0.210 362 K C 2.148 178.914 176.600 0.277 0.000 1.049 362 K CA 2.088 58.534 56.287 0.266 0.000 0.927 362 K CB -0.188 32.404 32.500 0.153 0.000 0.713 362 K HN 0.534 nan 8.250 nan 0.000 0.443 363 E N 0.191 120.539 120.200 0.248 0.000 2.106 363 E HA -0.191 4.160 4.350 0.001 0.000 0.192 363 E C 2.008 178.811 176.600 0.339 0.000 0.984 363 E CA 1.183 57.751 56.400 0.278 0.000 0.806 363 E CB -0.030 29.823 29.700 0.255 0.000 0.750 363 E HN 0.334 nan 8.360 nan 0.000 0.458 364 M N -0.454 119.294 119.600 0.246 0.000 2.202 364 M HA -0.148 4.333 4.480 0.001 0.000 0.262 364 M C 1.539 177.958 176.300 0.198 0.000 1.063 364 M CA 1.424 56.816 55.300 0.154 0.000 1.097 364 M CB -0.147 32.484 32.600 0.052 0.000 1.382 364 M HN 0.139 nan 8.290 nan 0.000 0.413 365 F N 0.095 120.167 119.950 0.203 0.000 2.780 365 F HA 0.200 4.728 4.527 0.001 0.000 0.299 365 F C 1.397 177.258 175.800 0.103 0.000 1.146 365 F CA -0.682 57.370 58.000 0.086 0.000 1.428 365 F CB -0.035 38.931 39.000 -0.056 0.000 1.115 365 F HN -0.022 nan 8.300 nan 0.000 0.583 366 A N 0.075 123.097 122.820 0.337 0.000 2.351 366 A HA 0.169 4.490 4.320 0.001 0.000 0.257 366 A C 1.504 179.193 177.584 0.176 0.000 1.087 366 A CA -0.426 51.742 52.037 0.218 0.000 0.798 366 A CB 0.532 19.644 19.000 0.187 0.000 1.033 366 A HN 0.124 nan 8.150 nan 0.000 0.488 367 K N 1.099 121.565 120.400 0.110 0.000 2.089 367 K HA -0.212 4.109 4.320 0.001 0.000 0.210 367 K C 2.101 178.701 176.600 -0.000 0.000 1.048 367 K CA 2.117 58.448 56.287 0.073 0.000 0.926 367 K CB -0.750 31.777 32.500 0.045 0.000 0.714 367 K HN 0.808 nan 8.250 nan 0.000 0.448 368 K N -0.204 120.149 120.400 -0.079 0.000 2.107 368 K HA -0.251 4.069 4.320 0.001 0.000 0.211 368 K C 1.696 178.085 176.600 -0.352 0.000 1.049 368 K CA 2.173 58.314 56.287 -0.243 0.000 0.927 368 K CB -0.186 32.062 32.500 -0.420 0.000 0.714 368 K HN 0.518 nan 8.250 nan 0.000 0.452 369 H N -1.429 117.601 119.070 -0.066 0.000 2.586 369 H HA 0.214 4.771 4.556 0.001 0.000 0.273 369 H C 1.522 176.550 175.328 -0.499 0.000 0.997 369 H CA 0.561 56.370 56.048 -0.398 0.000 1.177 369 H CB 0.568 30.236 29.762 -0.157 0.000 1.471 369 H HN 0.314 nan 8.280 nan 0.000 0.538 370 A N 1.243 124.036 122.820 -0.045 0.000 1.972 370 A HA -0.086 4.234 4.320 0.001 0.000 0.219 370 A C 2.583 180.226 177.584 0.099 0.000 1.169 370 A CA 1.385 53.497 52.037 0.127 0.000 0.635 370 A CB -0.471 18.661 19.000 0.221 0.000 0.810 370 A HN 0.384 nan 8.150 nan 0.000 0.446 371 A N -0.857 121.969 122.820 0.009 0.000 2.019 371 A HA 0.006 4.326 4.320 0.001 0.000 0.219 371 A C 1.904 179.646 177.584 0.264 0.000 1.164 371 A CA 1.588 53.736 52.037 0.184 0.000 0.644 371 A CB -0.647 18.455 19.000 0.170 0.000 0.805 371 A HN 1.034 nan 8.150 nan 0.000 0.449 372 Y N -4.464 115.944 120.300 0.181 0.000 2.444 372 Y HA 0.667 5.218 4.550 0.001 0.000 0.252 372 Y C 2.031 177.943 175.900 0.021 0.000 1.091 372 Y CA -0.062 58.080 58.100 0.071 0.000 1.276 372 Y CB -0.415 38.108 38.460 0.104 0.000 1.170 372 Y HN 0.094 nan 8.280 nan 0.000 0.517 373 A N 2.375 125.180 122.820 -0.025 0.000 2.072 373 A HA -0.011 4.309 4.320 0.001 0.000 0.216 373 A C 1.849 179.195 177.584 -0.396 0.000 1.156 373 A CA 0.765 52.836 52.037 0.057 0.000 0.701 373 A CB -1.343 17.740 19.000 0.138 0.000 0.816 373 A HN 0.797 nan 8.150 nan 0.000 0.458 374 W N 0.706 121.601 121.300 -0.675 0.000 2.325 374 W HA -0.100 4.560 4.660 0.001 0.000 0.299 374 W C -1.616 174.472 176.519 -0.719 0.000 1.215 374 W CA 1.438 58.081 57.345 -1.171 0.000 1.244 374 W CB -2.220 26.888 29.460 -0.587 0.000 1.140 374 W HN 0.268 nan 8.180 nan 0.000 0.523 375 P HA -0.119 nan 4.420 nan 0.000 0.228 375 P C 0.812 177.512 177.300 -1.000 0.000 1.151 375 P CA 1.454 63.799 63.100 -1.258 0.000 0.770 375 P CB -0.622 30.055 31.700 -1.705 0.000 0.786 376 F N -4.318 115.450 119.950 -0.303 0.000 2.695 376 F HA 0.161 4.688 4.527 0.001 0.000 0.303 376 F C 1.701 177.489 175.800 -0.020 0.000 1.091 376 F CA -0.062 57.825 58.000 -0.187 0.000 1.300 376 F CB -0.666 38.199 39.000 -0.224 0.000 1.071 376 F HN -0.143 nan 8.300 nan 0.000 0.578 377 Y N 0.908 121.227 120.300 0.032 0.000 2.293 377 Y HA 0.029 4.579 4.550 0.001 0.000 0.291 377 Y C 0.931 176.928 175.900 0.162 0.000 1.137 377 Y CA 0.349 58.528 58.100 0.132 0.000 1.202 377 Y CB -0.562 38.066 38.460 0.280 0.000 0.990 377 Y HN -0.059 nan 8.280 nan 0.000 0.537 378 K N -1.052 119.493 120.400 0.242 0.000 2.443 378 K HA 0.371 4.692 4.320 0.001 0.000 0.251 378 K C -2.833 173.791 176.600 0.039 0.000 0.972 378 K CA -2.202 54.172 56.287 0.145 0.000 0.833 378 K CB 1.769 34.355 32.500 0.142 0.000 1.317 378 K HN -0.333 nan 8.250 nan 0.000 0.441 379 P HA -0.048 nan 4.420 nan 0.000 0.265 379 P C -0.515 176.714 177.300 -0.117 0.000 1.187 379 P CA -0.287 62.785 63.100 -0.047 0.000 0.766 379 P CB 0.339 32.020 31.700 -0.032 0.000 0.820 380 V N 2.945 122.724 119.914 -0.226 0.000 2.644 380 V HA -0.118 4.003 4.120 0.001 0.000 0.305 380 V C 0.930 176.839 176.094 -0.308 0.000 1.053 380 V CA 0.774 62.838 62.300 -0.392 0.000 1.186 380 V CB -0.261 31.057 31.823 -0.843 0.000 0.895 380 V HN 0.572 nan 8.190 nan 0.000 0.490 381 D N 4.346 124.602 120.400 -0.239 0.000 2.441 381 D HA 0.173 4.814 4.640 0.001 0.000 0.221 381 D C 0.898 177.101 176.300 -0.162 0.000 1.156 381 D CA -0.318 53.594 54.000 -0.146 0.000 0.896 381 D CB 1.231 41.982 40.800 -0.081 0.000 1.028 381 D HN 0.362 nan 8.370 nan 0.000 0.509 382 V N 1.376 121.200 119.914 -0.150 0.000 3.305 382 V HA 0.045 4.166 4.120 0.001 0.000 0.269 382 V C 1.254 177.328 176.094 -0.033 0.000 1.157 382 V CA 0.838 63.070 62.300 -0.113 0.000 1.157 382 V CB -0.286 31.504 31.823 -0.055 0.000 0.772 382 V HN 0.315 nan 8.190 nan 0.000 0.498 383 E N 1.216 121.400 120.200 -0.026 0.000 2.474 383 E HA 0.365 4.715 4.350 0.001 0.000 0.194 383 E C 1.171 177.779 176.600 0.013 0.000 1.041 383 E CA 0.639 57.041 56.400 0.004 0.000 0.874 383 E CB 0.571 30.271 29.700 0.000 0.000 0.914 383 E HN 0.759 nan 8.360 nan 0.000 0.498 384 A N 1.351 124.170 122.820 -0.002 0.000 2.407 384 A HA 0.188 4.509 4.320 0.001 0.000 0.248 384 A C 0.168 177.783 177.584 0.051 0.000 1.082 384 A CA -0.480 51.566 52.037 0.014 0.000 0.785 384 A CB 0.219 19.215 19.000 -0.006 0.000 1.020 384 A HN 0.202 nan 8.150 nan 0.000 0.489 385 L N 2.185 123.445 121.223 0.061 0.000 2.601 385 L HA 0.388 4.728 4.340 0.001 0.000 0.277 385 L C 1.348 178.292 176.870 0.124 0.000 1.219 385 L CA 2.251 57.147 54.840 0.093 0.000 0.915 385 L CB 0.008 42.109 42.059 0.070 0.000 1.160 385 L HN 1.562 nan 8.230 nan 0.000 0.494 386 G N 3.571 112.493 108.800 0.204 0.000 2.234 386 G HA2 -0.273 3.688 3.960 0.001 0.000 0.235 386 G HA3 -0.273 3.688 3.960 0.001 0.000 0.235 386 G C 0.583 175.565 174.900 0.137 0.000 0.997 386 G CA 0.292 45.517 45.100 0.208 0.000 0.623 386 G HN 0.583 nan 8.290 nan 0.000 0.514 387 L N 2.583 123.865 121.223 0.098 0.000 2.741 387 L HA 0.262 4.603 4.340 0.001 0.000 0.237 387 L C 2.267 179.122 176.870 -0.026 0.000 1.178 387 L CA 0.292 55.141 54.840 0.015 0.000 0.973 387 L CB -0.325 41.691 42.059 -0.073 0.000 1.255 387 L HN 0.553 nan 8.230 nan 0.000 0.498 388 H N -0.443 118.684 119.070 0.095 0.000 2.518 388 H HA -0.122 4.435 4.556 0.001 0.000 0.289 388 H C 0.617 175.997 175.328 0.086 0.000 1.051 388 H CA 1.355 57.446 56.048 0.072 0.000 1.280 388 H CB -0.209 29.588 29.762 0.057 0.000 1.380 388 H HN 0.498 nan 8.280 nan 0.000 0.566 389 D N -0.755 119.450 120.400 -0.325 0.000 2.363 389 D HA -0.098 4.543 4.640 0.001 0.000 0.214 389 D C 1.758 178.058 176.300 0.000 0.000 1.093 389 D CA -0.526 53.420 54.000 -0.090 0.000 0.837 389 D CB -0.910 39.827 40.800 -0.104 0.000 0.948 389 D HN 0.301 nan 8.370 nan 0.000 0.507 390 Y N 1.154 121.351 120.300 -0.172 0.000 2.097 390 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 390 Y C 2.066 177.841 175.900 -0.210 0.000 1.152 390 Y CA 1.594 59.474 58.100 -0.367 0.000 1.136 390 Y CB -0.307 37.863 38.460 -0.482 0.000 0.975 390 Y HN 0.074 nan 8.280 nan 0.000 0.498 391 C N 0.544 119.815 119.300 -0.048 0.000 2.432 391 C HA -0.124 4.336 4.460 0.001 0.000 0.282 391 C C 2.157 177.078 174.990 -0.115 0.000 1.388 391 C CA 0.948 59.916 59.018 -0.084 0.000 1.777 391 C CB -1.043 26.696 27.740 -0.001 0.000 1.882 391 C HN 0.575 nan 8.230 nan 0.000 0.520 392 D N 0.804 121.155 120.400 -0.082 0.000 2.219 392 D HA -0.003 4.638 4.640 0.001 0.000 0.205 392 D C 1.823 178.071 176.300 -0.087 0.000 0.970 392 D CA 1.119 55.082 54.000 -0.061 0.000 0.851 392 D CB -0.085 40.705 40.800 -0.017 0.000 0.943 392 D HN 0.489 nan 8.370 nan 0.000 0.488 393 I N -0.109 120.380 120.570 -0.134 0.000 3.039 393 I HA -0.010 4.161 4.170 0.001 0.000 0.270 393 I C 0.375 176.370 176.117 -0.205 0.000 1.150 393 I CA 0.229 61.458 61.300 -0.119 0.000 1.448 393 I CB 0.728 38.726 38.000 -0.003 0.000 1.197 393 I HN -0.192 nan 8.210 nan 0.000 0.450 394 I N 2.276 122.615 120.570 -0.385 0.000 2.330 394 I HA 0.168 4.339 4.170 0.001 0.000 0.286 394 I C 1.332 177.276 176.117 -0.288 0.000 1.025 394 I CA -0.085 60.974 61.300 -0.401 0.000 1.197 394 I CB 0.795 38.324 38.000 -0.784 0.000 1.358 394 I HN 0.085 nan 8.210 nan 0.000 0.467 395 K N 5.090 125.340 120.400 -0.250 0.000 2.167 395 K HA -0.023 4.297 4.320 0.001 0.000 0.203 395 K C 0.737 176.979 176.600 -0.596 0.000 1.052 395 K CA 1.292 57.337 56.287 -0.404 0.000 0.956 395 K CB -0.225 32.008 32.500 -0.445 0.000 0.735 395 K HN 0.655 nan 8.250 nan 0.000 0.451 396 H N 0.126 119.164 119.070 -0.053 0.000 2.569 396 H HA 0.303 4.859 4.556 0.001 0.000 0.247 396 H C -2.895 172.419 175.328 -0.024 0.000 1.346 396 H CA -2.631 53.397 56.048 -0.033 0.000 1.502 396 H CB 0.905 30.647 29.762 -0.033 0.000 1.512 396 H HN 0.160 nan 8.280 nan 0.000 0.502 397 P HA 0.094 nan 4.420 nan 0.000 0.269 397 P C -0.006 177.324 177.300 0.050 0.000 1.215 397 P CA -0.185 62.974 63.100 0.099 0.000 0.780 397 P CB 0.775 32.548 31.700 0.121 0.000 0.898 398 M N 2.213 121.821 119.600 0.013 0.000 2.534 398 M HA 0.427 4.907 4.480 0.001 0.000 0.280 398 M C -2.201 174.061 176.300 -0.063 0.000 1.217 398 M CA -0.418 54.860 55.300 -0.036 0.000 0.893 398 M CB 2.046 34.596 32.600 -0.084 0.000 1.730 398 M HN 0.478 nan 8.290 nan 0.000 0.483 399 D N 2.873 123.239 120.400 -0.057 0.000 2.615 399 D HA 0.306 4.946 4.640 0.001 0.000 0.267 399 D C -0.175 176.110 176.300 -0.026 0.000 1.236 399 D CA -0.523 53.455 54.000 -0.037 0.000 0.839 399 D CB 0.967 41.775 40.800 0.013 0.000 1.380 399 D HN 0.743 nan 8.370 nan 0.000 0.433 400 M N 0.258 119.853 119.600 -0.008 0.000 2.254 400 M HA -0.088 4.393 4.480 0.001 0.000 0.265 400 M C 2.042 178.498 176.300 0.261 0.000 1.066 400 M CA 1.217 56.509 55.300 -0.013 0.000 1.123 400 M CB -0.183 32.202 32.600 -0.359 0.000 1.388 400 M HN 0.332 nan 8.290 nan 0.000 0.425 401 S N -0.077 115.817 115.700 0.322 0.000 2.382 401 S HA -0.116 4.354 4.470 0.001 0.000 0.228 401 S C 1.961 176.665 174.600 0.172 0.000 1.027 401 S CA 1.728 60.104 58.200 0.294 0.000 0.991 401 S CB -0.353 62.972 63.200 0.208 0.000 0.823 401 S HN 0.472 nan 8.310 nan 0.000 0.469 402 T N 2.597 117.224 114.554 0.121 0.000 2.737 402 T HA 0.047 4.398 4.350 0.001 0.000 0.265 402 T C 1.744 176.515 174.700 0.117 0.000 1.038 402 T CA 1.026 63.176 62.100 0.083 0.000 1.144 402 T CB -0.391 68.506 68.868 0.049 0.000 0.866 402 T HN 0.306 nan 8.240 nan 0.000 0.434 403 I N 1.006 121.666 120.570 0.150 0.000 2.163 403 I HA -0.235 3.935 4.170 0.001 0.000 0.243 403 I C 2.626 178.946 176.117 0.338 0.000 1.085 403 I CA 1.436 62.897 61.300 0.269 0.000 1.347 403 I CB -0.366 37.718 38.000 0.140 0.000 1.044 403 I HN 0.216 nan 8.210 nan 0.000 0.408 404 K N 0.915 121.489 120.400 0.289 0.000 2.032 404 K HA -0.194 4.127 4.320 0.001 0.000 0.209 404 K C 2.275 178.967 176.600 0.152 0.000 1.048 404 K CA 2.023 58.459 56.287 0.248 0.000 0.927 404 K CB -0.041 32.590 32.500 0.219 0.000 0.712 404 K HN 0.154 nan 8.250 nan 0.000 0.441 405 S N 0.807 116.572 115.700 0.108 0.000 2.370 405 S HA -0.119 4.351 4.470 0.001 0.000 0.226 405 S C 1.711 176.322 174.600 0.018 0.000 1.033 405 S CA 1.437 59.667 58.200 0.049 0.000 1.011 405 S CB -0.119 63.100 63.200 0.031 0.000 0.852 405 S HN 0.346 nan 8.310 nan 0.000 0.457 406 K N 0.731 121.135 120.400 0.007 0.000 2.103 406 K HA 0.087 4.407 4.320 0.001 0.000 0.204 406 K C 2.042 178.554 176.600 -0.147 0.000 1.052 406 K CA 0.735 56.919 56.287 -0.173 0.000 0.945 406 K CB -0.284 31.973 32.500 -0.405 0.000 0.722 406 K HN 0.260 nan 8.250 nan 0.000 0.443 407 L N 1.212 122.519 121.223 0.141 0.000 2.017 407 L HA -0.224 4.116 4.340 0.001 0.000 0.208 407 L C 2.202 179.126 176.870 0.089 0.000 1.073 407 L CA 1.491 56.466 54.840 0.225 0.000 0.745 407 L CB -0.270 41.959 42.059 0.284 0.000 0.894 407 L HN 0.234 nan 8.230 nan 0.000 0.432 408 E N -0.335 119.904 120.200 0.065 0.000 2.153 408 E HA -0.176 4.175 4.350 0.001 0.000 0.194 408 E C 1.884 178.489 176.600 0.007 0.000 0.988 408 E CA 1.012 57.431 56.400 0.031 0.000 0.811 408 E CB -0.101 29.613 29.700 0.024 0.000 0.746 408 E HN 0.485 nan 8.360 nan 0.000 0.466 409 A N 0.603 123.415 122.820 -0.013 0.000 2.278 409 A HA 0.036 4.356 4.320 0.001 0.000 0.212 409 A C 0.620 178.181 177.584 -0.038 0.000 1.213 409 A CA -0.116 51.903 52.037 -0.030 0.000 0.840 409 A CB -0.081 18.892 19.000 -0.046 0.000 0.866 409 A HN 0.035 nan 8.150 nan 0.000 0.489 410 R N -0.442 120.043 120.500 -0.024 0.000 3.422 410 R HA -0.172 4.169 4.340 0.001 0.000 0.267 410 R C 0.247 176.521 176.300 -0.044 0.000 1.074 410 R CA 1.301 57.396 56.100 -0.007 0.000 0.718 410 R CB -3.338 26.966 30.300 0.007 0.000 1.157 410 R HN 0.913 nan 8.270 nan 0.000 0.440 411 E N -1.233 118.878 120.200 -0.149 0.000 2.489 411 E HA 0.047 4.397 4.350 0.001 0.000 0.193 411 E C -0.397 176.048 176.600 -0.259 0.000 1.057 411 E CA 0.306 56.569 56.400 -0.227 0.000 0.866 411 E CB 0.188 29.688 29.700 -0.333 0.000 0.916 411 E HN 0.609 nan 8.360 nan 0.000 0.500 412 Y N 0.429 120.772 120.300 0.071 0.000 2.335 412 Y HA 0.239 4.790 4.550 0.001 0.000 0.339 412 Y C 1.153 177.095 175.900 0.071 0.000 0.987 412 Y CA -0.757 57.398 58.100 0.093 0.000 1.140 412 Y CB 0.835 39.389 38.460 0.156 0.000 1.173 412 Y HN -0.195 nan 8.280 nan 0.000 0.486 413 R N 1.024 121.650 120.500 0.210 0.000 2.148 413 R HA -0.044 4.297 4.340 0.001 0.000 0.227 413 R C -0.447 175.932 176.300 0.131 0.000 1.103 413 R CA 1.527 57.706 56.100 0.132 0.000 0.983 413 R CB -0.049 30.311 30.300 0.099 0.000 0.874 413 R HN 0.844 nan 8.270 nan 0.000 0.451 414 D N -3.887 116.615 120.400 0.170 0.000 2.713 414 D HA 0.217 4.857 4.640 0.001 0.000 0.306 414 D C -0.130 176.275 176.300 0.175 0.000 1.299 414 D CA -0.276 53.806 54.000 0.136 0.000 0.823 414 D CB 0.273 41.134 40.800 0.102 0.000 1.353 414 D HN -0.158 nan 8.370 nan 0.000 0.447 415 A N -0.611 122.303 122.820 0.156 0.000 2.019 415 A HA -0.165 4.156 4.320 0.001 0.000 0.219 415 A C 1.797 179.640 177.584 0.432 0.000 1.164 415 A CA 1.335 53.534 52.037 0.270 0.000 0.644 415 A CB -0.687 18.403 19.000 0.150 0.000 0.805 415 A HN 0.450 nan 8.150 nan 0.000 0.449 416 Q N 0.049 120.028 119.800 0.298 0.000 2.124 416 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 416 Q C 1.849 177.959 176.000 0.183 0.000 0.977 416 Q CA 1.659 57.639 55.803 0.295 0.000 0.850 416 Q CB -0.352 28.500 28.738 0.190 0.000 0.901 416 Q HN 0.810 nan 8.270 nan 0.000 0.429 417 E N -0.184 120.112 120.200 0.161 0.000 2.051 417 E HA -0.165 4.186 4.350 0.001 0.000 0.192 417 E C 1.817 178.364 176.600 -0.089 0.000 0.991 417 E CA 0.753 57.235 56.400 0.135 0.000 0.799 417 E CB -0.304 29.570 29.700 0.289 0.000 0.748 417 E HN 0.250 nan 8.360 nan 0.000 0.449 418 F N 1.729 121.383 119.950 -0.493 0.000 2.065 418 F HA -0.188 4.339 4.527 0.001 0.000 0.298 418 F C 2.234 177.738 175.800 -0.494 0.000 1.112 418 F CA 2.118 59.542 58.000 -0.960 0.000 1.212 418 F CB -0.760 37.894 39.000 -0.577 0.000 0.975 418 F HN -0.039 nan 8.300 nan 0.000 0.476 419 G N -0.318 108.302 108.800 -0.300 0.000 2.442 419 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 419 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 419 G C 1.818 176.420 174.900 -0.496 0.000 1.141 419 G CA 0.998 45.749 45.100 -0.582 0.000 0.763 419 G HN 0.703 nan 8.290 nan 0.000 0.554 420 A N 0.928 123.586 122.820 -0.270 0.000 1.883 420 A HA -0.114 4.206 4.320 0.001 0.000 0.217 420 A C 2.137 179.556 177.584 -0.275 0.000 1.186 420 A CA 2.248 54.169 52.037 -0.193 0.000 0.624 420 A CB -0.487 18.466 19.000 -0.078 0.000 0.822 420 A HN 0.288 nan 8.150 nan 0.000 0.444 421 D N -0.667 119.530 120.400 -0.338 0.000 2.144 421 D HA -0.062 4.579 4.640 0.001 0.000 0.200 421 D C 2.083 178.067 176.300 -0.526 0.000 0.978 421 D CA 1.188 54.995 54.000 -0.321 0.000 0.833 421 D CB -0.233 40.467 40.800 -0.167 0.000 0.961 421 D HN 0.187 nan 8.370 nan 0.000 0.470 422 V N 1.039 120.451 119.914 -0.837 0.000 2.295 422 V HA -0.218 3.902 4.120 0.001 0.000 0.246 422 V C 2.436 177.984 176.094 -0.911 0.000 1.049 422 V CA 1.555 63.196 62.300 -1.099 0.000 1.024 422 V CB -0.336 30.455 31.823 -1.720 0.000 0.648 422 V HN 0.174 nan 8.190 nan 0.000 0.447 423 R N -0.484 119.647 120.500 -0.616 0.000 2.092 423 R HA -0.125 4.216 4.340 0.001 0.000 0.231 423 R C 2.247 178.413 176.300 -0.223 0.000 1.119 423 R CA 1.359 57.295 56.100 -0.273 0.000 0.970 423 R CB -0.627 29.582 30.300 -0.153 0.000 0.864 423 R HN 0.404 nan 8.270 nan 0.000 0.440 424 L N 1.231 122.300 121.223 -0.257 0.000 2.012 424 L HA -0.185 4.155 4.340 0.001 0.000 0.210 424 L C 2.331 179.070 176.870 -0.217 0.000 1.073 424 L CA 1.709 56.443 54.840 -0.177 0.000 0.748 424 L CB -0.530 41.438 42.059 -0.152 0.000 0.891 424 L HN 0.145 nan 8.230 nan 0.000 0.431 425 M N -1.656 117.724 119.600 -0.367 0.000 2.073 425 M HA -0.292 4.189 4.480 0.001 0.000 0.258 425 M C 2.133 178.171 176.300 -0.437 0.000 1.070 425 M CA 2.197 57.241 55.300 -0.428 0.000 1.103 425 M CB -0.231 31.968 32.600 -0.669 0.000 1.321 425 M HN 0.282 nan 8.290 nan 0.000 0.405 426 F N 0.110 119.803 119.950 -0.428 0.000 2.113 426 F HA -0.113 4.415 4.527 0.001 0.000 0.297 426 F C 2.724 178.075 175.800 -0.748 0.000 1.103 426 F CA 1.474 59.081 58.000 -0.654 0.000 1.248 426 F CB -1.311 37.347 39.000 -0.569 0.000 0.999 426 F HN 0.176 nan 8.300 nan 0.000 0.475 427 S N 0.320 115.920 115.700 -0.166 0.000 2.383 427 S HA -0.199 4.272 4.470 0.001 0.000 0.229 427 S C 1.845 176.422 174.600 -0.038 0.000 1.030 427 S CA 1.325 59.511 58.200 -0.023 0.000 1.002 427 S CB -0.465 62.759 63.200 0.040 0.000 0.829 427 S HN 0.359 nan 8.310 nan 0.000 0.467 428 N N 1.011 119.671 118.700 -0.068 0.000 2.120 428 N HA -0.097 4.643 4.740 0.001 0.000 0.188 428 N C 1.951 177.485 175.510 0.040 0.000 1.024 428 N CA 1.053 54.093 53.050 -0.016 0.000 0.852 428 N CB -1.067 37.421 38.487 0.002 0.000 1.003 428 N HN 0.446 nan 8.380 nan 0.000 0.424 429 C N 0.722 120.013 119.300 -0.015 0.000 2.413 429 C HA -0.157 4.303 4.460 0.001 0.000 0.276 429 C C 2.400 177.437 174.990 0.079 0.000 1.236 429 C CA 0.624 59.663 59.018 0.036 0.000 1.735 429 C CB -1.391 26.365 27.740 0.026 0.000 2.031 429 C HN 0.404 nan 8.230 nan 0.000 0.474 430 Y N 1.226 121.588 120.300 0.104 0.000 2.242 430 Y HA -0.055 4.495 4.550 0.001 0.000 0.291 430 Y C 2.512 178.436 175.900 0.039 0.000 1.137 430 Y CA 1.668 59.801 58.100 0.055 0.000 1.181 430 Y CB -0.998 37.480 38.460 0.030 0.000 0.989 430 Y HN 0.449 nan 8.280 nan 0.000 0.527 431 K N -0.848 119.657 120.400 0.176 0.000 2.031 431 K HA -0.218 4.102 4.320 0.001 0.000 0.205 431 K C 2.099 178.748 176.600 0.082 0.000 1.049 431 K CA 1.366 57.713 56.287 0.101 0.000 0.939 431 K CB -0.448 32.088 32.500 0.061 0.000 0.717 431 K HN 0.291 nan 8.250 nan 0.000 0.438 432 Y N 1.113 121.402 120.300 -0.019 0.000 2.269 432 Y HA 0.098 4.649 4.550 0.001 0.000 0.294 432 Y C -0.118 175.776 175.900 -0.011 0.000 1.120 432 Y CA 0.699 58.773 58.100 -0.044 0.000 1.159 432 Y CB 0.068 38.505 38.460 -0.038 0.000 1.024 432 Y HN 0.041 nan 8.280 nan 0.000 0.532 433 N N 1.428 120.096 118.700 -0.054 0.000 2.515 433 N HA 0.240 4.980 4.740 0.001 0.000 0.279 433 N C -2.745 172.727 175.510 -0.064 0.000 1.164 433 N CA -1.583 51.383 53.050 -0.139 0.000 0.982 433 N CB 0.593 39.025 38.487 -0.092 0.000 1.170 433 N HN -0.024 nan 8.380 nan 0.000 0.474 434 P HA 0.049 nan 4.420 nan 0.000 0.269 434 P C -1.937 175.407 177.300 0.074 0.000 1.209 434 P CA -0.943 62.171 63.100 0.023 0.000 0.776 434 P CB 0.296 32.030 31.700 0.057 0.000 0.876 435 P HA -0.126 nan 4.420 nan 0.000 0.226 435 P C 0.500 177.830 177.300 0.051 0.000 1.153 435 P CA 1.323 64.449 63.100 0.043 0.000 0.777 435 P CB -0.061 31.642 31.700 0.005 0.000 0.794 436 D N -2.899 117.534 120.400 0.056 0.000 2.340 436 D HA -0.064 4.577 4.640 0.001 0.000 0.217 436 D C 0.496 176.838 176.300 0.069 0.000 1.081 436 D CA -0.310 53.716 54.000 0.044 0.000 0.842 436 D CB -1.133 39.676 40.800 0.015 0.000 0.934 436 D HN 0.174 nan 8.370 nan 0.000 0.511 437 H N 1.698 120.781 119.070 0.022 0.000 2.764 437 H HA 0.033 4.590 4.556 0.001 0.000 0.341 437 H C 1.139 176.490 175.328 0.038 0.000 1.072 437 H CA 0.469 56.534 56.048 0.029 0.000 1.444 437 H CB 1.459 31.241 29.762 0.033 0.000 1.458 437 H HN 0.158 nan 8.280 nan 0.000 0.572 438 E N 3.254 123.467 120.200 0.021 0.000 2.147 438 E HA -0.184 4.167 4.350 0.001 0.000 0.199 438 E C 1.698 178.432 176.600 0.223 0.000 1.005 438 E CA 1.550 58.012 56.400 0.104 0.000 0.810 438 E CB 0.066 29.782 29.700 0.026 0.000 0.736 438 E HN 0.433 nan 8.360 nan 0.000 0.460 439 V N -0.102 120.072 119.914 0.433 0.000 2.626 439 V HA -0.176 3.944 4.120 0.001 0.000 0.252 439 V C 2.120 178.343 176.094 0.214 0.000 1.067 439 V CA 1.414 63.823 62.300 0.182 0.000 1.081 439 V CB 0.096 31.897 31.823 -0.038 0.000 0.686 439 V HN 0.277 nan 8.190 nan 0.000 0.468 440 V N 0.410 120.463 119.914 0.233 0.000 2.358 440 V HA -0.180 3.940 4.120 0.001 0.000 0.246 440 V C 2.783 178.999 176.094 0.204 0.000 1.047 440 V CA 1.961 64.420 62.300 0.266 0.000 1.035 440 V CB -1.145 30.819 31.823 0.235 0.000 0.658 440 V HN 0.626 nan 8.190 nan 0.000 0.452 441 A N -0.429 122.468 122.820 0.129 0.000 1.933 441 A HA -0.251 4.069 4.320 0.001 0.000 0.218 441 A C 2.229 179.837 177.584 0.040 0.000 1.175 441 A CA 2.279 54.349 52.037 0.055 0.000 0.628 441 A CB -0.488 18.536 19.000 0.040 0.000 0.814 441 A HN 0.514 nan 8.150 nan 0.000 0.444 442 M N -0.515 119.151 119.600 0.110 0.000 2.086 442 M HA -0.121 4.359 4.480 0.001 0.000 0.261 442 M C 2.552 178.951 176.300 0.164 0.000 1.067 442 M CA 1.437 56.833 55.300 0.159 0.000 1.116 442 M CB -0.467 32.250 32.600 0.195 0.000 1.348 442 M HN 0.451 nan 8.290 nan 0.000 0.407 443 A N 0.668 123.611 122.820 0.206 0.000 1.883 443 A HA -0.199 4.121 4.320 0.001 0.000 0.217 443 A C 2.191 179.598 177.584 -0.294 0.000 1.186 443 A CA 1.819 53.804 52.037 -0.087 0.000 0.624 443 A CB -0.714 18.310 19.000 0.040 0.000 0.822 443 A HN 0.439 nan 8.150 nan 0.000 0.444 444 R N -0.420 120.024 120.500 -0.094 0.000 2.081 444 R HA -0.125 4.216 4.340 0.001 0.000 0.235 444 R C 2.268 178.407 176.300 -0.268 0.000 1.131 444 R CA 1.707 57.702 56.100 -0.176 0.000 0.960 444 R CB -0.296 29.936 30.300 -0.114 0.000 0.856 444 R HN 0.538 nan 8.270 nan 0.000 0.436 445 K N 0.339 120.568 120.400 -0.285 0.000 2.057 445 K HA -0.154 4.167 4.320 0.001 0.000 0.207 445 K C 2.042 178.433 176.600 -0.348 0.000 1.049 445 K CA 1.042 57.055 56.287 -0.456 0.000 0.931 445 K CB -0.206 31.758 32.500 -0.893 0.000 0.714 445 K HN 0.023 nan 8.250 nan 0.000 0.440 446 L N 1.616 122.731 121.223 -0.179 0.000 2.093 446 L HA -0.158 4.182 4.340 0.001 0.000 0.208 446 L C 2.434 179.198 176.870 -0.176 0.000 1.085 446 L CA 1.627 56.472 54.840 0.009 0.000 0.755 446 L CB -0.401 41.742 42.059 0.139 0.000 0.904 446 L HN 0.171 nan 8.230 nan 0.000 0.435 447 Q N -0.884 118.520 119.800 -0.661 0.000 2.124 447 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 447 Q C 1.668 177.550 176.000 -0.197 0.000 0.977 447 Q CA 1.822 57.179 55.803 -0.743 0.000 0.850 447 Q CB 0.011 28.066 28.738 -1.140 0.000 0.901 447 Q HN 0.507 nan 8.270 nan 0.000 0.429 448 D N -0.404 119.883 120.400 -0.189 0.000 2.123 448 D HA -0.165 4.475 4.640 0.001 0.000 0.196 448 D C 1.892 178.165 176.300 -0.045 0.000 0.992 448 D CA 1.336 55.275 54.000 -0.102 0.000 0.833 448 D CB -0.209 40.523 40.800 -0.114 0.000 0.954 448 D HN 0.148 nan 8.370 nan 0.000 0.455 449 V N 0.845 120.737 119.914 -0.037 0.000 2.261 449 V HA -0.231 3.889 4.120 0.001 0.000 0.246 449 V C 2.168 178.284 176.094 0.036 0.000 1.047 449 V CA 1.462 63.750 62.300 -0.021 0.000 1.015 449 V CB -0.643 31.081 31.823 -0.165 0.000 0.642 449 V HN 0.096 nan 8.190 nan 0.000 0.446 450 F N 1.465 121.407 119.950 -0.014 0.000 2.069 450 F HA -0.194 4.334 4.527 0.001 0.000 0.298 450 F C 2.512 178.368 175.800 0.093 0.000 1.113 450 F CA 2.109 60.144 58.000 0.058 0.000 1.214 450 F CB -0.359 38.690 39.000 0.082 0.000 0.978 450 F HN 0.129 nan 8.300 nan 0.000 0.474 451 E N -0.019 120.080 120.200 -0.168 0.000 2.110 451 E HA -0.242 4.109 4.350 0.001 0.000 0.193 451 E C 2.164 178.681 176.600 -0.138 0.000 0.988 451 E CA 1.484 57.764 56.400 -0.199 0.000 0.804 451 E CB -0.673 29.018 29.700 -0.016 0.000 0.745 451 E HN 0.463 nan 8.360 nan 0.000 0.458 452 M N 0.914 120.464 119.600 -0.084 0.000 2.086 452 M HA -0.110 4.371 4.480 0.001 0.000 0.261 452 M C 1.881 178.150 176.300 -0.053 0.000 1.067 452 M CA 1.533 56.804 55.300 -0.048 0.000 1.116 452 M CB -0.045 32.545 32.600 -0.017 0.000 1.348 452 M HN -0.156 nan 8.290 nan 0.000 0.407 453 R N -1.049 119.418 120.500 -0.056 0.000 2.075 453 R HA -0.079 4.262 4.340 0.001 0.000 0.232 453 R C 2.245 178.515 176.300 -0.049 0.000 1.126 453 R CA 1.385 57.468 56.100 -0.027 0.000 0.963 453 R CB -1.491 28.826 30.300 0.029 0.000 0.858 453 R HN 0.463 nan 8.270 nan 0.000 0.435 454 F N 1.583 121.316 119.950 -0.362 0.000 2.234 454 F HA -0.074 4.454 4.527 0.001 0.000 0.299 454 F C 2.174 177.854 175.800 -0.201 0.000 1.087 454 F CA 1.058 58.839 58.000 -0.366 0.000 1.340 454 F CB -0.202 38.296 39.000 -0.836 0.000 1.031 454 F HN 0.029 nan 8.300 nan 0.000 0.500 455 A N -0.328 122.426 122.820 -0.110 0.000 1.969 455 A HA -0.129 4.191 4.320 0.001 0.000 0.218 455 A C 1.989 179.490 177.584 -0.138 0.000 1.169 455 A CA 1.307 53.274 52.037 -0.118 0.000 0.635 455 A CB -0.459 18.510 19.000 -0.052 0.000 0.810 455 A HN 0.407 nan 8.150 nan 0.000 0.445 456 K N -0.928 119.402 120.400 -0.116 0.000 2.410 456 K HA 0.264 4.585 4.320 0.001 0.000 0.200 456 K C 0.244 176.783 176.600 -0.102 0.000 1.023 456 K CA -0.311 55.924 56.287 -0.087 0.000 1.149 456 K CB 0.069 32.539 32.500 -0.050 0.000 0.859 456 K HN 0.541 nan 8.250 nan 0.000 0.514 457 M N 3.648 123.150 119.600 -0.163 0.000 2.303 457 M HA 0.076 4.557 4.480 0.001 0.000 0.350 457 M C -2.138 174.080 176.300 -0.136 0.000 1.518 457 M CA -1.496 53.706 55.300 -0.164 0.000 1.070 457 M CB 0.399 32.832 32.600 -0.277 0.000 1.910 457 M HN -0.142 nan 8.290 nan 0.000 0.458 458 P HA 0.127 nan 4.420 nan 0.000 0.269 458 P C -1.645 175.607 177.300 -0.080 0.000 1.209 458 P CA -0.012 63.043 63.100 -0.074 0.000 0.776 458 P CB 0.454 32.123 31.700 -0.051 0.000 0.876 459 D N 0.000 120.359 120.400 -0.069 0.000 6.856 459 D HA 0.000 4.641 4.640 0.001 0.000 0.175 459 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 459 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 459 D HN 0.000 nan 8.370 nan 0.000 0.683