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 3a8y_1_C DATA FIRST_RESID 349 DATA SEQUENCE KEALEKRKLF AcEEHPSHKA VWNVLGNLSE IQGEVLSFDG NRTDKNYIRL DATA SEQUENCE EELLTKQLLA LDAVDPQGEE KcKAARKQAV RLAQNILSYL DLKSDEWEY 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 0.000 176.603 176.600 0.005 0.000 0.988 349 K CA 0.000 56.289 56.287 0.004 0.000 0.838 349 K CB 0.000 32.503 32.500 0.006 0.000 1.064 350 E N 1.005 121.209 120.200 0.007 0.000 2.235 350 E HA 0.529 4.861 4.350 -0.031 0.000 0.252 350 E C -1.417 175.188 176.600 0.009 0.000 0.886 350 E CA -0.197 56.208 56.400 0.008 0.000 0.767 350 E CB 1.570 31.277 29.700 0.011 0.000 1.205 350 E HN 0.431 nan 8.360 nan 0.000 0.421 351 A N 4.741 127.564 122.820 0.006 0.000 3.175 351 A HA 0.401 4.703 4.320 -0.031 0.000 0.289 351 A C -0.176 177.411 177.584 0.006 0.000 1.429 351 A CA -0.266 51.774 52.037 0.005 0.000 1.155 351 A CB -0.304 18.696 19.000 -0.001 0.000 1.169 351 A HN 0.513 nan 8.150 nan 0.000 0.574 352 L N 0.982 122.213 121.223 0.013 0.000 2.462 352 L HA 0.272 4.593 4.340 -0.031 0.000 0.255 352 L C -0.254 176.632 176.870 0.027 0.000 1.076 352 L CA -0.618 54.231 54.840 0.015 0.000 0.920 352 L CB 1.437 43.504 42.059 0.013 0.000 1.214 352 L HN 0.537 nan 8.230 nan 0.000 0.472 353 E N 3.009 123.228 120.200 0.032 0.000 2.341 353 E HA -0.042 4.290 4.350 -0.031 0.000 0.256 353 E C 0.143 176.778 176.600 0.059 0.000 1.125 353 E CA 0.771 57.205 56.400 0.057 0.000 0.939 353 E CB 0.427 30.166 29.700 0.065 0.000 0.991 353 E HN 0.358 nan 8.360 nan 0.000 0.458 354 K N 3.760 124.197 120.400 0.062 0.000 2.402 354 K HA 0.203 4.504 4.320 -0.031 0.000 0.204 354 K C -0.053 176.579 176.600 0.053 0.000 1.056 354 K CA -0.326 55.989 56.287 0.048 0.000 1.069 354 K CB 0.622 33.141 32.500 0.033 0.000 0.888 354 K HN 0.231 nan 8.250 nan 0.000 0.546 355 R N 1.970 122.524 120.500 0.089 0.000 2.399 355 R HA 0.047 4.369 4.340 -0.031 0.000 0.324 355 R C 0.727 177.028 176.300 0.001 0.000 1.030 355 R CA 0.160 56.304 56.100 0.072 0.000 0.984 355 R CB 0.315 30.731 30.300 0.194 0.000 0.961 355 R HN 0.096 nan 8.270 nan 0.000 0.433 356 K N 1.779 122.153 120.400 -0.043 0.000 2.144 356 K HA -0.252 4.050 4.320 -0.031 0.000 0.209 356 K C 1.706 178.222 176.600 -0.140 0.000 1.047 356 K CA 1.366 57.612 56.287 -0.068 0.000 0.927 356 K CB -0.124 32.337 32.500 -0.065 0.000 0.716 356 K HN 0.370 nan 8.250 nan 0.000 0.454 357 L N -0.193 120.838 121.223 -0.318 0.000 2.109 357 L HA -0.068 4.253 4.340 -0.031 0.000 0.207 357 L C 1.193 177.757 176.870 -0.510 0.000 1.086 357 L CA 1.663 56.164 54.840 -0.565 0.000 0.760 357 L CB 0.006 41.446 42.059 -1.032 0.000 0.910 357 L HN 0.041 nan 8.230 nan 0.000 0.437 358 F N -1.677 118.336 119.950 0.104 0.000 2.668 358 F HA 0.442 4.976 4.527 0.011 0.000 0.301 358 F C 1.800 177.673 175.800 0.121 0.000 1.106 358 F CA 0.166 58.261 58.000 0.159 0.000 1.289 358 F CB -1.166 37.945 39.000 0.185 0.000 1.006 358 F HN 0.003 nan 8.300 nan 0.000 0.535 359 A N -0.775 122.146 122.820 0.170 0.000 1.970 359 A HA -0.081 4.221 4.320 -0.031 0.000 0.216 359 A C 1.305 178.952 177.584 0.105 0.000 1.170 359 A CA 0.298 52.406 52.037 0.118 0.000 0.645 359 A CB -0.876 18.160 19.000 0.061 0.000 0.816 359 A HN 0.414 nan 8.150 nan 0.000 0.447 360 c N 1.856 120.530 118.600 0.124 0.000 2.596 360 c HA 0.239 4.791 4.570 -0.031 0.000 0.414 360 c C 1.390 175.579 174.090 0.164 0.000 1.396 360 c CA 0.862 57.266 56.329 0.125 0.000 1.698 360 c CB -0.887 41.708 42.510 0.141 0.000 2.572 360 c HN 0.722 nan 8.230 nan 0.000 0.604 361 E N 2.528 122.759 120.200 0.051 0.000 2.679 361 E HA 0.096 4.427 4.350 -0.031 0.000 0.221 361 E C 0.567 177.057 176.600 -0.183 0.000 0.928 361 E CA -0.204 56.132 56.400 -0.108 0.000 1.296 361 E CB -0.232 29.390 29.700 -0.129 0.000 1.235 361 E HN 0.910 nan 8.360 nan 0.000 0.622 362 E N 1.188 121.329 120.200 -0.099 0.000 3.787 362 E HA -0.112 4.219 4.350 -0.031 0.000 0.418 362 E C 0.499 177.014 176.600 -0.141 0.000 1.529 362 E CA 0.306 56.575 56.400 -0.218 0.000 2.366 362 E CB 0.113 29.737 29.700 -0.127 0.000 1.118 362 E HN 0.138 nan 8.360 nan 0.000 0.671 363 H N -0.687 118.408 119.070 0.042 0.000 2.316 363 H HA 0.071 4.609 4.556 -0.030 0.000 0.314 363 H C -0.732 174.655 175.328 0.099 0.000 1.057 363 H CA 1.207 57.292 56.048 0.061 0.000 1.402 363 H CB -1.641 28.139 29.762 0.029 0.000 1.443 363 H HN 0.460 nan 8.280 nan 0.000 0.559 364 P HA -0.022 nan 4.420 nan 0.000 0.212 364 P C 1.644 179.013 177.300 0.115 0.000 1.180 364 P CA 1.308 64.487 63.100 0.131 0.000 0.902 364 P CB 0.140 31.896 31.700 0.094 0.000 0.778 365 S N -0.428 115.332 115.700 0.100 0.000 2.365 365 S HA -0.246 4.206 4.470 -0.031 0.000 0.225 365 S C 2.034 176.703 174.600 0.115 0.000 1.039 365 S CA 1.825 60.077 58.200 0.088 0.000 1.033 365 S CB -1.551 61.691 63.200 0.070 0.000 0.887 365 S HN 0.423 nan 8.310 nan 0.000 0.447 366 H N 1.591 120.703 119.070 0.069 0.000 2.357 366 H HA -0.128 4.407 4.556 -0.034 0.000 0.296 366 H C 2.068 177.480 175.328 0.141 0.000 1.108 366 H CA 2.232 58.334 56.048 0.089 0.000 1.273 366 H CB -0.170 29.621 29.762 0.048 0.000 1.367 366 H HN 0.136 nan 8.280 nan 0.000 0.498 367 K N 0.118 120.467 120.400 -0.085 0.000 2.021 367 K HA 0.159 4.460 4.320 -0.031 0.000 0.205 367 K C 2.406 179.014 176.600 0.015 0.000 1.047 367 K CA 1.246 57.480 56.287 -0.087 0.000 0.943 367 K CB -0.714 31.814 32.500 0.047 0.000 0.725 367 K HN 0.365 nan 8.250 nan 0.000 0.439 368 A N 0.154 122.994 122.820 0.034 0.000 1.908 368 A HA -0.137 4.164 4.320 -0.031 0.000 0.218 368 A C 2.296 179.898 177.584 0.030 0.000 1.181 368 A CA 1.971 54.028 52.037 0.032 0.000 0.627 368 A CB -0.850 18.168 19.000 0.030 0.000 0.818 368 A HN 0.115 nan 8.150 nan 0.000 0.445 369 V N -1.397 118.542 119.914 0.041 0.000 2.358 369 V HA -0.248 3.853 4.120 -0.031 0.000 0.246 369 V C 2.243 178.383 176.094 0.078 0.000 1.047 369 V CA 1.701 64.031 62.300 0.051 0.000 1.035 369 V CB -0.900 30.969 31.823 0.076 0.000 0.658 369 V HN 0.874 nan 8.190 nan 0.000 0.452 370 W N 0.901 122.132 121.300 -0.115 0.000 2.425 370 W HA -0.169 4.468 4.660 -0.038 0.000 0.277 370 W C 2.059 178.544 176.519 -0.056 0.000 1.231 370 W CA 1.681 58.968 57.345 -0.096 0.000 1.248 370 W CB -0.199 29.119 29.460 -0.236 0.000 1.117 370 W HN 0.361 nan 8.180 nan 0.000 0.568 371 N N 0.089 118.789 118.700 0.000 0.000 2.135 371 N HA -0.157 4.564 4.740 -0.031 0.000 0.186 371 N C 1.791 177.227 175.510 -0.123 0.000 1.027 371 N CA 2.167 55.178 53.050 -0.064 0.000 0.849 371 N CB -0.728 37.763 38.487 0.007 0.000 1.002 371 N HN -0.147 nan 8.380 nan 0.000 0.425 372 V N 1.203 121.066 119.914 -0.084 0.000 2.392 372 V HA -0.208 3.894 4.120 -0.031 0.000 0.249 372 V C 2.132 178.148 176.094 -0.129 0.000 1.059 372 V CA 1.287 63.536 62.300 -0.086 0.000 1.051 372 V CB -0.591 31.199 31.823 -0.055 0.000 0.658 372 V HN 0.332 nan 8.190 nan 0.000 0.455 373 L N 0.260 121.376 121.223 -0.178 0.000 2.083 373 L HA -0.107 4.215 4.340 -0.031 0.000 0.209 373 L C 2.618 179.323 176.870 -0.275 0.000 1.083 373 L CA 1.781 56.491 54.840 -0.216 0.000 0.752 373 L CB -1.157 40.750 42.059 -0.255 0.000 0.899 373 L HN 0.481 nan 8.230 nan 0.000 0.433 374 G N -0.302 108.279 108.800 -0.364 0.000 2.394 374 G HA2 -0.226 3.716 3.960 -0.031 0.000 0.215 374 G HA3 -0.226 3.716 3.960 -0.031 0.000 0.215 374 G C 1.310 176.106 174.900 -0.174 0.000 1.165 374 G CA 0.809 45.730 45.100 -0.299 0.000 0.784 374 G HN 0.420 nan 8.290 nan 0.000 0.535 375 N N 0.096 118.709 118.700 -0.145 0.000 2.043 375 N HA -0.044 4.677 4.740 -0.031 0.000 0.193 375 N C 2.187 177.639 175.510 -0.095 0.000 1.037 375 N CA 0.829 53.819 53.050 -0.100 0.000 0.851 375 N CB -0.197 38.240 38.487 -0.083 0.000 1.027 375 N HN 0.192 nan 8.380 nan 0.000 0.422 376 L N 0.078 121.240 121.223 -0.102 0.000 2.131 376 L HA -0.157 4.165 4.340 -0.031 0.000 0.210 376 L C 2.531 179.346 176.870 -0.091 0.000 1.092 376 L CA 0.713 55.499 54.840 -0.091 0.000 0.759 376 L CB -0.407 41.600 42.059 -0.087 0.000 0.903 376 L HN 0.238 nan 8.230 nan 0.000 0.435 377 S N -0.314 115.323 115.700 -0.104 0.000 2.368 377 S HA -0.187 4.264 4.470 -0.031 0.000 0.224 377 S C 1.791 176.343 174.600 -0.080 0.000 1.029 377 S CA 1.353 59.496 58.200 -0.095 0.000 0.988 377 S CB 0.008 63.139 63.200 -0.115 0.000 0.838 377 S HN 0.428 nan 8.310 nan 0.000 0.462 378 E N 0.580 120.733 120.200 -0.079 0.000 2.017 378 E HA -0.111 4.221 4.350 -0.031 0.000 0.193 378 E C 2.074 178.641 176.600 -0.055 0.000 0.997 378 E CA 1.622 57.985 56.400 -0.060 0.000 0.804 378 E CB -0.320 29.346 29.700 -0.057 0.000 0.757 378 E HN 0.543 nan 8.360 nan 0.000 0.448 379 I N 1.194 121.727 120.570 -0.062 0.000 2.151 379 I HA -0.374 3.777 4.170 -0.031 0.000 0.243 379 I C 2.836 178.916 176.117 -0.061 0.000 1.080 379 I CA 1.513 62.776 61.300 -0.061 0.000 1.339 379 I CB -0.400 37.557 38.000 -0.072 0.000 1.039 379 I HN 0.184 nan 8.210 nan 0.000 0.409 380 Q N 1.070 120.825 119.800 -0.074 0.000 2.181 380 Q HA -0.191 4.130 4.340 -0.031 0.000 0.205 380 Q C 2.205 178.156 176.000 -0.081 0.000 0.980 380 Q CA 1.839 57.587 55.803 -0.092 0.000 0.862 380 Q CB -0.293 28.379 28.738 -0.108 0.000 0.905 380 Q HN 0.595 nan 8.270 nan 0.000 0.429 381 G N 0.487 109.253 108.800 -0.057 0.000 2.418 381 G HA2 -0.273 3.668 3.960 -0.031 0.000 0.217 381 G HA3 -0.273 3.668 3.960 -0.031 0.000 0.217 381 G C 1.042 175.938 174.900 -0.007 0.000 1.158 381 G CA 0.907 45.985 45.100 -0.037 0.000 0.771 381 G HN 0.488 nan 8.290 nan 0.000 0.545 382 E N 0.013 120.214 120.200 0.001 0.000 2.072 382 E HA -0.071 4.261 4.350 -0.031 0.000 0.191 382 E C 2.753 179.410 176.600 0.094 0.000 0.985 382 E CA 0.906 57.332 56.400 0.042 0.000 0.801 382 E CB -0.161 29.553 29.700 0.024 0.000 0.750 382 E HN 0.305 nan 8.360 nan 0.000 0.452 383 V N 2.000 121.944 119.914 0.049 0.000 2.237 383 V HA -0.249 3.853 4.120 -0.031 0.000 0.245 383 V C 2.325 178.540 176.094 0.202 0.000 1.046 383 V CA 1.258 63.622 62.300 0.106 0.000 1.007 383 V CB -0.464 31.371 31.823 0.020 0.000 0.638 383 V HN 0.342 nan 8.190 nan 0.000 0.445 384 L N 1.129 122.362 121.223 0.016 0.000 2.189 384 L HA -0.133 4.189 4.340 -0.031 0.000 0.214 384 L C 1.964 178.917 176.870 0.138 0.000 1.097 384 L CA 2.623 57.450 54.840 -0.021 0.000 0.764 384 L CB -0.904 41.076 42.059 -0.132 0.000 0.900 384 L HN 0.690 nan 8.230 nan 0.000 0.436 385 S N -2.550 113.234 115.700 0.140 0.000 2.664 385 S HA 0.100 4.551 4.470 -0.031 0.000 0.245 385 S C 0.067 174.761 174.600 0.156 0.000 1.019 385 S CA -0.757 57.515 58.200 0.121 0.000 0.996 385 S CB -0.476 62.765 63.200 0.068 0.000 0.878 385 S HN 0.169 nan 8.310 nan 0.000 0.493 386 F N 2.932 122.937 119.950 0.091 0.000 2.389 386 F HA 0.613 5.122 4.527 -0.031 0.000 0.337 386 F C -0.350 175.494 175.800 0.073 0.000 1.112 386 F CA -0.424 57.625 58.000 0.083 0.000 1.192 386 F CB 0.912 39.978 39.000 0.110 0.000 1.185 386 F HN 0.137 nan 8.300 nan 0.000 0.552 387 D N 3.401 123.129 120.400 -1.120 0.000 2.478 387 D HA 0.570 5.192 4.640 -0.031 0.000 0.240 387 D C -0.484 175.191 176.300 -1.043 0.000 1.364 387 D CA 0.211 53.673 54.000 -0.897 0.000 0.987 387 D CB 1.084 41.665 40.800 -0.365 0.000 1.328 387 D HN 1.023 nan 8.370 nan 0.000 0.584 388 G N 2.533 110.747 108.800 -0.976 0.000 2.341 388 G HA2 0.318 4.259 3.960 -0.031 0.000 0.293 388 G HA3 0.318 4.259 3.960 -0.031 0.000 0.293 388 G C -1.119 173.768 174.900 -0.021 0.000 1.298 388 G CA -0.470 44.398 45.100 -0.385 0.000 0.868 388 G HN 0.667 nan 8.290 nan 0.000 0.540 389 N N -1.461 117.264 118.700 0.042 0.000 2.604 389 N HA 0.483 5.204 4.740 -0.031 0.000 0.297 389 N C 0.891 176.333 175.510 -0.113 0.000 1.266 389 N CA -0.864 52.168 53.050 -0.030 0.000 0.961 389 N CB 0.879 39.288 38.487 -0.129 0.000 1.166 389 N HN 0.507 nan 8.380 nan 0.000 0.601 390 R N -1.497 118.744 120.500 -0.431 0.000 2.357 390 R HA 0.031 4.352 4.340 -0.031 0.000 0.202 390 R C 0.176 176.291 176.300 -0.309 0.000 1.047 390 R CA 0.907 56.480 56.100 -0.879 0.000 1.034 390 R CB -0.498 29.288 30.300 -0.857 0.000 0.875 390 R HN 0.641 nan 8.270 nan 0.000 0.473 391 T N -0.810 113.672 114.554 -0.119 0.000 3.001 391 T HA -0.011 4.321 4.350 -0.031 0.000 0.251 391 T C 0.188 174.920 174.700 0.053 0.000 1.040 391 T CA -0.275 61.813 62.100 -0.021 0.000 0.985 391 T CB 0.172 69.012 68.868 -0.047 0.000 1.011 391 T HN 0.133 nan 8.240 nan 0.000 0.509 392 D N 2.127 122.590 120.400 0.106 0.000 2.423 392 D HA 0.035 4.657 4.640 -0.031 0.000 0.238 392 D C 1.373 177.786 176.300 0.187 0.000 1.142 392 D CA 0.072 54.169 54.000 0.162 0.000 0.884 392 D CB 0.846 41.807 40.800 0.268 0.000 1.199 392 D HN 0.023 nan 8.370 nan 0.000 0.438 393 K N 3.100 123.581 120.400 0.136 0.000 2.000 393 K HA -0.275 4.027 4.320 -0.031 0.000 0.218 393 K C 1.345 178.017 176.600 0.120 0.000 1.053 393 K CA 1.485 57.834 56.287 0.104 0.000 0.946 393 K CB -0.167 32.379 32.500 0.077 0.000 0.723 393 K HN 0.470 nan 8.250 nan 0.000 0.446 394 N N -0.082 118.724 118.700 0.176 0.000 2.137 394 N HA -0.232 4.489 4.740 -0.031 0.000 0.190 394 N C 1.860 177.379 175.510 0.017 0.000 1.017 394 N CA 1.608 54.755 53.050 0.163 0.000 0.859 394 N CB -0.451 38.246 38.487 0.350 0.000 1.002 394 N HN 0.377 nan 8.380 nan 0.000 0.428 395 Y N 1.896 122.155 120.300 -0.069 0.000 2.181 395 Y HA -0.076 4.455 4.550 -0.031 0.000 0.288 395 Y C 2.302 178.101 175.900 -0.168 0.000 1.146 395 Y CA 1.320 59.232 58.100 -0.314 0.000 1.164 395 Y CB -0.295 38.048 38.460 -0.195 0.000 0.982 395 Y HN -0.036 nan 8.280 nan 0.000 0.515 396 I N 0.884 121.452 120.570 -0.003 0.000 2.252 396 I HA -0.290 3.862 4.170 -0.031 0.000 0.245 396 I C 2.520 178.558 176.117 -0.132 0.000 1.102 396 I CA 1.771 63.037 61.300 -0.057 0.000 1.385 396 I CB -0.514 37.519 38.000 0.054 0.000 1.064 396 I HN 0.280 nan 8.210 nan 0.000 0.414 397 R N 1.610 122.053 120.500 -0.094 0.000 2.090 397 R HA -0.067 4.254 4.340 -0.031 0.000 0.228 397 R C 2.132 178.350 176.300 -0.137 0.000 1.110 397 R CA 1.071 57.119 56.100 -0.087 0.000 0.973 397 R CB -0.739 29.535 30.300 -0.042 0.000 0.869 397 R HN 0.289 nan 8.270 nan 0.000 0.440 398 L N 1.102 122.207 121.223 -0.197 0.000 2.141 398 L HA -0.084 4.237 4.340 -0.031 0.000 0.209 398 L C 2.836 179.544 176.870 -0.270 0.000 1.094 398 L CA 1.588 56.294 54.840 -0.223 0.000 0.763 398 L CB -0.476 41.420 42.059 -0.272 0.000 0.908 398 L HN 0.428 nan 8.230 nan 0.000 0.437 399 E N 0.384 120.351 120.200 -0.388 0.000 2.006 399 E HA -0.267 4.064 4.350 -0.031 0.000 0.192 399 E C 2.133 178.608 176.600 -0.208 0.000 0.993 399 E CA 1.151 57.329 56.400 -0.371 0.000 0.808 399 E CB -0.040 29.341 29.700 -0.533 0.000 0.764 399 E HN 0.281 nan 8.360 nan 0.000 0.449 400 E N 1.019 121.119 120.200 -0.167 0.000 2.097 400 E HA -0.225 4.107 4.350 -0.031 0.000 0.196 400 E C 2.373 178.917 176.600 -0.092 0.000 1.000 400 E CA 1.222 57.560 56.400 -0.104 0.000 0.804 400 E CB -0.362 29.291 29.700 -0.078 0.000 0.740 400 E HN 0.446 nan 8.360 nan 0.000 0.454 401 L N 0.280 121.443 121.223 -0.101 0.000 2.131 401 L HA -0.183 4.138 4.340 -0.031 0.000 0.210 401 L C 2.317 179.136 176.870 -0.086 0.000 1.092 401 L CA 0.886 55.675 54.840 -0.084 0.000 0.759 401 L CB -0.108 41.900 42.059 -0.084 0.000 0.903 401 L HN 0.139 nan 8.230 nan 0.000 0.435 402 L N -0.332 120.827 121.223 -0.107 0.000 2.240 402 L HA -0.057 4.264 4.340 -0.031 0.000 0.211 402 L C 2.392 179.215 176.870 -0.079 0.000 1.106 402 L CA 1.707 56.489 54.840 -0.097 0.000 0.793 402 L CB -0.737 41.252 42.059 -0.118 0.000 0.927 402 L HN 0.216 nan 8.230 nan 0.000 0.446 403 T N -1.238 113.268 114.554 -0.081 0.000 2.951 403 T HA -0.079 4.252 4.350 -0.031 0.000 0.268 403 T C 1.841 176.512 174.700 -0.049 0.000 1.073 403 T CA 0.607 62.670 62.100 -0.062 0.000 1.134 403 T CB 0.059 68.890 68.868 -0.062 0.000 0.884 403 T HN 0.079 nan 8.240 nan 0.000 0.479 404 K N 1.155 121.524 120.400 -0.051 0.000 2.217 404 K HA 0.087 4.389 4.320 -0.031 0.000 0.202 404 K C 2.356 178.933 176.600 -0.039 0.000 1.051 404 K CA 0.807 57.069 56.287 -0.041 0.000 0.952 404 K CB -0.142 32.334 32.500 -0.040 0.000 0.736 404 K HN 0.302 nan 8.250 nan 0.000 0.453 405 Q N 0.210 119.982 119.800 -0.046 0.000 2.137 405 Q HA 0.017 4.338 4.340 -0.031 0.000 0.198 405 Q C 2.043 178.020 176.000 -0.038 0.000 0.960 405 Q CA 0.571 56.347 55.803 -0.044 0.000 0.847 405 Q CB -0.192 28.514 28.738 -0.054 0.000 0.915 405 Q HN 0.151 nan 8.270 nan 0.000 0.448 406 L N 0.497 121.697 121.223 -0.039 0.000 2.042 406 L HA -0.140 4.181 4.340 -0.031 0.000 0.210 406 L C 2.317 179.171 176.870 -0.025 0.000 1.076 406 L CA 1.389 56.210 54.840 -0.033 0.000 0.749 406 L CB -1.261 40.778 42.059 -0.033 0.000 0.893 406 L HN 0.239 nan 8.230 nan 0.000 0.432 407 L N -0.897 120.311 121.223 -0.025 0.000 2.056 407 L HA -0.173 4.148 4.340 -0.031 0.000 0.207 407 L C 2.776 179.637 176.870 -0.016 0.000 1.078 407 L CA 1.071 55.899 54.840 -0.019 0.000 0.749 407 L CB -0.720 41.328 42.059 -0.020 0.000 0.901 407 L HN 0.211 nan 8.230 nan 0.000 0.433 408 A N 0.594 123.403 122.820 -0.018 0.000 1.865 408 A HA -0.202 4.099 4.320 -0.031 0.000 0.217 408 A C 2.249 179.827 177.584 -0.010 0.000 1.191 408 A CA 1.599 53.627 52.037 -0.014 0.000 0.623 408 A CB -0.877 18.113 19.000 -0.018 0.000 0.826 408 A HN 0.354 nan 8.150 nan 0.000 0.444 409 L N -0.367 120.847 121.223 -0.015 0.000 2.081 409 L HA -0.236 4.085 4.340 -0.031 0.000 0.212 409 L C 1.880 178.746 176.870 -0.007 0.000 1.080 409 L CA 1.529 56.362 54.840 -0.012 0.000 0.754 409 L CB -0.773 41.275 42.059 -0.019 0.000 0.893 409 L HN 0.337 nan 8.230 nan 0.000 0.433 410 D N 0.171 120.566 120.400 -0.009 0.000 2.264 410 D HA -0.094 4.528 4.640 -0.031 0.000 0.208 410 D C 1.987 178.286 176.300 -0.002 0.000 0.966 410 D CA 1.257 55.254 54.000 -0.006 0.000 0.864 410 D CB 0.087 40.882 40.800 -0.008 0.000 0.933 410 D HN 0.327 nan 8.370 nan 0.000 0.499 411 A N 0.311 123.130 122.820 -0.001 0.000 2.251 411 A HA 0.148 4.449 4.320 -0.031 0.000 0.209 411 A C 0.894 178.483 177.584 0.008 0.000 1.187 411 A CA -0.098 51.940 52.037 0.003 0.000 0.823 411 A CB 0.210 19.212 19.000 0.002 0.000 0.846 411 A HN -0.002 nan 8.150 nan 0.000 0.486 412 V N 1.539 121.458 119.914 0.008 0.000 2.583 412 V HA 0.181 4.282 4.120 -0.031 0.000 0.287 412 V C -0.296 175.807 176.094 0.015 0.000 1.051 412 V CA -0.437 61.871 62.300 0.015 0.000 1.010 412 V CB 1.509 33.342 31.823 0.016 0.000 0.988 412 V HN 0.442 nan 8.190 nan 0.000 0.478 413 D N 7.024 127.435 120.400 0.020 0.000 2.461 413 D HA 0.295 4.916 4.640 -0.031 0.000 0.240 413 D C -1.668 174.645 176.300 0.021 0.000 1.094 413 D CA -1.748 52.263 54.000 0.018 0.000 0.868 413 D CB 2.352 43.162 40.800 0.018 0.000 1.062 413 D HN 0.294 nan 8.370 nan 0.000 0.530 414 P HA -0.080 nan 4.420 nan 0.000 0.234 414 P C 0.233 177.541 177.300 0.012 0.000 1.167 414 P CA 0.384 63.495 63.100 0.017 0.000 0.763 414 P CB 0.416 32.124 31.700 0.013 0.000 0.835 415 Q N -1.546 118.261 119.800 0.012 0.000 2.468 415 Q HA -0.242 4.079 4.340 -0.031 0.000 0.256 415 Q C 1.235 177.237 176.000 0.004 0.000 0.984 415 Q CA 1.381 57.190 55.803 0.009 0.000 1.110 415 Q CB -2.433 26.311 28.738 0.011 0.000 1.527 415 Q HN 0.553 nan 8.270 nan 0.000 0.535 416 G N 0.243 109.045 108.800 0.003 0.000 2.299 416 G HA2 -0.364 3.578 3.960 -0.031 0.000 0.237 416 G HA3 -0.364 3.578 3.960 -0.031 0.000 0.237 416 G C -0.023 174.876 174.900 -0.002 0.000 1.027 416 G CA 0.381 45.481 45.100 0.001 0.000 0.619 416 G HN 0.478 nan 8.290 nan 0.000 0.513 417 E N 1.428 121.626 120.200 -0.004 0.000 2.585 417 E HA 0.124 4.455 4.350 -0.031 0.000 0.252 417 E C 1.577 178.175 176.600 -0.003 0.000 0.981 417 E CA 0.222 56.617 56.400 -0.008 0.000 0.943 417 E CB 0.331 30.022 29.700 -0.016 0.000 0.923 417 E HN 0.383 nan 8.360 nan 0.000 0.486 418 E N 4.753 124.950 120.200 -0.004 0.000 2.086 418 E HA -0.260 4.071 4.350 -0.031 0.000 0.200 418 E C 1.469 178.070 176.600 0.001 0.000 1.012 418 E CA 1.632 58.030 56.400 -0.002 0.000 0.812 418 E CB -0.073 29.625 29.700 -0.003 0.000 0.743 418 E HN 0.576 nan 8.360 nan 0.000 0.453 419 K N -0.088 120.314 120.400 0.002 0.000 2.103 419 K HA -0.105 4.196 4.320 -0.031 0.000 0.207 419 K C 2.336 178.947 176.600 0.018 0.000 1.048 419 K CA 1.463 57.756 56.287 0.010 0.000 0.930 419 K CB -0.155 32.353 32.500 0.012 0.000 0.716 419 K HN 0.152 nan 8.250 nan 0.000 0.444 420 c N 0.586 119.198 118.600 0.019 0.000 2.485 420 c HA 0.038 4.590 4.570 -0.031 0.000 0.278 420 c C 2.485 176.585 174.090 0.017 0.000 1.356 420 c CA 0.018 56.365 56.329 0.030 0.000 1.747 420 c CB -0.315 42.217 42.510 0.036 0.000 2.001 420 c HN 0.459 nan 8.230 nan 0.000 0.501 421 K N 1.489 121.894 120.400 0.009 0.000 2.097 421 K HA -0.105 4.197 4.320 -0.031 0.000 0.206 421 K C 1.994 178.593 176.600 -0.002 0.000 1.049 421 K CA 1.596 57.885 56.287 0.003 0.000 0.933 421 K CB -0.173 32.327 32.500 0.001 0.000 0.717 421 K HN 0.431 nan 8.250 nan 0.000 0.442 422 A N 0.468 123.285 122.820 -0.004 0.000 1.975 422 A HA 0.109 4.410 4.320 -0.031 0.000 0.215 422 A C 2.207 179.777 177.584 -0.024 0.000 1.170 422 A CA 1.171 53.200 52.037 -0.014 0.000 0.656 422 A CB -0.452 18.541 19.000 -0.013 0.000 0.821 422 A HN 0.404 nan 8.150 nan 0.000 0.449 423 A N 0.043 122.854 122.820 -0.014 0.000 1.930 423 A HA -0.130 4.171 4.320 -0.031 0.000 0.217 423 A C 2.230 179.798 177.584 -0.027 0.000 1.175 423 A CA 1.599 53.621 52.037 -0.025 0.000 0.627 423 A CB -0.474 18.538 19.000 0.019 0.000 0.815 423 A HN 0.536 nan 8.150 nan 0.000 0.443 424 R N -0.006 120.488 120.500 -0.010 0.000 2.070 424 R HA -0.163 4.158 4.340 -0.031 0.000 0.233 424 R C 2.297 178.583 176.300 -0.024 0.000 1.137 424 R CA 1.957 58.050 56.100 -0.011 0.000 0.945 424 R CB -0.319 29.980 30.300 -0.001 0.000 0.845 424 R HN 0.509 nan 8.270 nan 0.000 0.430 425 K N 0.071 120.457 120.400 -0.023 0.000 2.103 425 K HA -0.246 4.055 4.320 -0.031 0.000 0.207 425 K C 2.161 178.737 176.600 -0.039 0.000 1.048 425 K CA 1.853 58.124 56.287 -0.026 0.000 0.930 425 K CB -0.005 32.482 32.500 -0.021 0.000 0.716 425 K HN 0.105 nan 8.250 nan 0.000 0.444 426 Q N 0.204 119.971 119.800 -0.054 0.000 2.119 426 Q HA -0.038 4.283 4.340 -0.031 0.000 0.201 426 Q C 1.760 177.708 176.000 -0.086 0.000 0.972 426 Q CA 1.794 57.550 55.803 -0.078 0.000 0.847 426 Q CB -0.209 28.460 28.738 -0.115 0.000 0.903 426 Q HN 0.426 nan 8.270 nan 0.000 0.433 427 A N -0.780 121.992 122.820 -0.081 0.000 1.898 427 A HA -0.110 4.191 4.320 -0.031 0.000 0.216 427 A C 2.242 179.793 177.584 -0.057 0.000 1.181 427 A CA 1.457 53.449 52.037 -0.075 0.000 0.620 427 A CB -0.791 18.174 19.000 -0.059 0.000 0.819 427 A HN 0.263 nan 8.150 nan 0.000 0.442 428 V N 0.287 120.174 119.914 -0.044 0.000 2.287 428 V HA -0.285 3.817 4.120 -0.031 0.000 0.248 428 V C 2.645 178.718 176.094 -0.035 0.000 1.053 428 V CA 2.299 64.578 62.300 -0.035 0.000 1.027 428 V CB -0.772 31.035 31.823 -0.027 0.000 0.646 428 V HN 0.534 nan 8.190 nan 0.000 0.447 429 R N -0.659 119.819 120.500 -0.036 0.000 2.148 429 R HA -0.068 4.253 4.340 -0.031 0.000 0.227 429 R C 2.214 178.494 176.300 -0.033 0.000 1.103 429 R CA 0.926 57.008 56.100 -0.031 0.000 0.983 429 R CB -0.379 29.903 30.300 -0.030 0.000 0.874 429 R HN 0.372 nan 8.270 nan 0.000 0.451 430 L N 0.752 121.946 121.223 -0.047 0.000 2.027 430 L HA -0.064 4.257 4.340 -0.031 0.000 0.206 430 L C 2.181 179.026 176.870 -0.042 0.000 1.074 430 L CA 1.867 56.677 54.840 -0.050 0.000 0.745 430 L CB -0.988 41.030 42.059 -0.070 0.000 0.898 430 L HN 0.122 nan 8.230 nan 0.000 0.433 431 A N -0.450 122.343 122.820 -0.046 0.000 1.902 431 A HA -0.256 4.045 4.320 -0.031 0.000 0.217 431 A C 2.053 179.617 177.584 -0.034 0.000 1.181 431 A CA 1.632 53.642 52.037 -0.045 0.000 0.623 431 A CB -0.491 18.480 19.000 -0.048 0.000 0.818 431 A HN 0.653 nan 8.150 nan 0.000 0.443 432 Q N -0.630 119.155 119.800 -0.025 0.000 2.224 432 Q HA -0.147 4.175 4.340 -0.031 0.000 0.203 432 Q C 2.020 178.021 176.000 0.002 0.000 0.970 432 Q CA 1.125 56.920 55.803 -0.013 0.000 0.865 432 Q CB -0.240 28.492 28.738 -0.011 0.000 0.922 432 Q HN 0.781 nan 8.270 nan 0.000 0.445 433 N N 1.122 119.822 118.700 0.001 0.000 2.216 433 N HA -0.115 4.607 4.740 -0.031 0.000 0.183 433 N C 1.582 177.118 175.510 0.045 0.000 1.017 433 N CA 0.862 53.925 53.050 0.022 0.000 0.861 433 N CB 0.106 38.598 38.487 0.008 0.000 0.986 433 N HN 0.257 nan 8.380 nan 0.000 0.428 434 I N 0.662 121.240 120.570 0.012 0.000 2.500 434 I HA -0.150 4.002 4.170 -0.031 0.000 0.252 434 I C 2.307 178.451 176.117 0.045 0.000 1.142 434 I CA 0.348 61.655 61.300 0.012 0.000 1.451 434 I CB -0.054 37.920 38.000 -0.044 0.000 1.093 434 I HN 0.098 nan 8.210 nan 0.000 0.430 435 L N -0.325 120.904 121.223 0.010 0.000 2.056 435 L HA -0.206 4.115 4.340 -0.031 0.000 0.207 435 L C 2.718 179.614 176.870 0.043 0.000 1.078 435 L CA 1.253 56.089 54.840 -0.007 0.000 0.749 435 L CB -0.322 41.721 42.059 -0.027 0.000 0.901 435 L HN 0.211 nan 8.230 nan 0.000 0.433 436 S N -1.221 114.516 115.700 0.061 0.000 2.382 436 S HA -0.261 4.190 4.470 -0.031 0.000 0.228 436 S C 1.969 176.630 174.600 0.102 0.000 1.027 436 S CA 1.165 59.407 58.200 0.070 0.000 0.991 436 S CB -0.300 62.937 63.200 0.062 0.000 0.823 436 S HN 0.479 nan 8.310 nan 0.000 0.469 437 Y N 1.405 121.715 120.300 0.016 0.000 2.200 437 Y HA 0.004 4.534 4.550 -0.033 0.000 0.290 437 Y C 2.116 178.048 175.900 0.054 0.000 1.137 437 Y CA 1.627 59.747 58.100 0.033 0.000 1.163 437 Y CB -0.302 38.173 38.460 0.025 0.000 0.988 437 Y HN 0.221 nan 8.280 nan 0.000 0.518 438 L N -0.088 121.273 121.223 0.229 0.000 2.046 438 L HA -0.255 4.066 4.340 -0.031 0.000 0.208 438 L C 1.731 178.686 176.870 0.142 0.000 1.077 438 L CA 2.032 56.948 54.840 0.127 0.000 0.747 438 L CB -0.543 41.487 42.059 -0.049 0.000 0.896 438 L HN 0.304 nan 8.230 nan 0.000 0.432 439 D N -0.313 120.168 120.400 0.135 0.000 2.144 439 D HA -0.179 4.443 4.640 -0.031 0.000 0.199 439 D C 2.119 178.441 176.300 0.038 0.000 0.984 439 D CA 0.883 54.963 54.000 0.134 0.000 0.834 439 D CB -0.031 40.830 40.800 0.102 0.000 0.955 439 D HN 0.186 nan 8.370 nan 0.000 0.465 440 L N 0.914 122.128 121.223 -0.016 0.000 2.093 440 L HA -0.064 4.257 4.340 -0.031 0.000 0.208 440 L C 2.037 178.856 176.870 -0.085 0.000 1.085 440 L CA 1.493 56.295 54.840 -0.065 0.000 0.755 440 L CB -0.287 41.704 42.059 -0.113 0.000 0.904 440 L HN -0.104 nan 8.230 nan 0.000 0.435 441 K N -1.175 119.159 120.400 -0.109 0.000 2.432 441 K HA 0.029 4.330 4.320 -0.031 0.000 0.196 441 K C 1.842 178.487 176.600 0.075 0.000 1.038 441 K CA 1.095 57.353 56.287 -0.048 0.000 0.986 441 K CB 0.177 32.654 32.500 -0.038 0.000 0.782 441 K HN 0.465 nan 8.250 nan 0.000 0.485 442 S N -0.690 115.067 115.700 0.095 0.000 2.520 442 S HA 0.012 4.463 4.470 -0.031 0.000 0.219 442 S C 0.421 174.967 174.600 -0.090 0.000 1.028 442 S CA -0.360 57.878 58.200 0.062 0.000 0.921 442 S CB 0.198 63.429 63.200 0.053 0.000 0.844 442 S HN 0.017 nan 8.310 nan 0.000 0.495 443 D N 3.348 123.703 120.400 -0.076 0.000 2.458 443 D HA 0.162 4.783 4.640 -0.031 0.000 0.243 443 D C -0.014 176.217 176.300 -0.115 0.000 1.146 443 D CA 0.507 54.450 54.000 -0.095 0.000 0.877 443 D CB 0.591 41.366 40.800 -0.043 0.000 1.176 443 D HN 0.661 nan 8.370 nan 0.000 0.461 444 E N 3.251 123.347 120.200 -0.174 0.000 2.288 444 E HA 0.324 4.655 4.350 -0.031 0.000 0.268 444 E C 0.023 176.492 176.600 -0.218 0.000 0.885 444 E CA -1.185 55.037 56.400 -0.298 0.000 0.767 444 E CB 1.011 30.430 29.700 -0.470 0.000 1.220 444 E HN 0.470 nan 8.360 nan 0.000 0.427 445 W N 2.085 123.360 121.300 -0.042 0.000 2.209 445 W HA 0.109 4.750 4.660 -0.032 0.000 0.344 445 W C 0.444 176.921 176.519 -0.070 0.000 1.285 445 W CA -0.419 56.908 57.345 -0.030 0.000 1.267 445 W CB 0.270 29.726 29.460 -0.007 0.000 1.167 445 W HN 0.640 nan 8.180 nan 0.000 0.574 446 E N 1.357 121.721 120.200 0.274 0.000 2.033 446 E HA -0.084 4.247 4.350 -0.031 0.000 0.189 446 E C -0.188 176.332 176.600 -0.134 0.000 0.979 446 E CA 1.320 57.712 56.400 -0.012 0.000 0.802 446 E CB -0.093 29.643 29.700 0.061 0.000 0.763 446 E HN 0.444 nan 8.360 nan 0.000 0.449 447 Y N 0.000 120.477 120.300 0.295 0.000 2.660 447 Y HA 0.000 4.531 4.550 -0.032 0.000 0.201 447 Y CA 0.000 58.212 58.100 0.186 0.000 1.940 447 Y CB 0.000 38.504 38.460 0.074 0.000 1.050 447 Y HN 0.000 nan 8.280 nan 0.000 0.758