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 2pls_1_C DATA FIRST_RESID 343 DATA SEQUENCE SNAVQREDGS WLLDGLIAVP ELKDTLGLRA VPEEEKGVYH TLSGXIXWLL DATA SEQUENCE GRLPQTGDIT FWENWRLEVI DXDSKRIDKV LATKID 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 343 S HA 0.000 nan 4.470 nan 0.000 0.327 343 S C 0.000 174.594 174.600 -0.009 0.000 1.055 343 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 343 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 344 N N 0.274 118.976 118.700 0.003 0.000 2.671 344 N HA 0.783 5.523 4.740 -0.000 0.000 0.303 344 N C -0.879 174.652 175.510 0.037 0.000 1.277 344 N CA -0.996 52.065 53.050 0.019 0.000 0.933 344 N CB 1.841 40.348 38.487 0.033 0.000 1.190 344 N HN 1.168 nan 8.380 nan 0.000 0.600 345 A N 0.237 123.113 122.820 0.094 0.000 2.480 345 A HA 0.498 4.818 4.320 -0.000 0.000 0.289 345 A C -1.459 176.327 177.584 0.337 0.000 1.044 345 A CA -0.619 51.541 52.037 0.206 0.000 0.761 345 A CB 1.044 20.094 19.000 0.082 0.000 1.289 345 A HN 0.430 nan 8.150 nan 0.000 0.401 346 V N 1.399 121.498 119.914 0.309 0.000 2.656 346 V HA 0.565 4.685 4.120 -0.000 0.000 0.307 346 V C -0.054 176.021 176.094 -0.033 0.000 1.051 346 V CA -0.638 61.744 62.300 0.137 0.000 0.893 346 V CB 1.657 33.511 31.823 0.052 0.000 0.999 346 V HN 0.948 nan 8.190 nan 0.000 0.426 347 Q N 3.094 122.653 119.800 -0.403 0.000 2.278 347 Q HA 0.470 4.810 4.340 -0.000 0.000 0.257 347 Q C -0.121 175.660 176.000 -0.365 0.000 0.928 347 Q CA -0.612 54.734 55.803 -0.761 0.000 0.932 347 Q CB 1.202 29.191 28.738 -1.249 0.000 1.221 347 Q HN 0.670 nan 8.270 nan 0.000 0.434 348 R N 1.972 122.307 120.500 -0.274 0.000 2.707 348 R HA 0.012 4.351 4.340 -0.000 0.000 0.270 348 R C 0.857 177.062 176.300 -0.158 0.000 1.083 348 R CA -0.600 55.407 56.100 -0.156 0.000 1.182 348 R CB 0.467 30.713 30.300 -0.091 0.000 1.084 348 R HN 0.680 nan 8.270 nan 0.000 0.528 349 E N 1.521 121.662 120.200 -0.100 0.000 2.209 349 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 349 E C 1.118 177.676 176.600 -0.070 0.000 0.993 349 E CA 1.439 57.791 56.400 -0.080 0.000 0.819 349 E CB -0.212 29.457 29.700 -0.052 0.000 0.745 349 E HN 0.608 nan 8.360 nan 0.000 0.477 350 D N -0.886 119.477 120.400 -0.062 0.000 2.378 350 D HA -0.019 4.621 4.640 -0.000 0.000 0.227 350 D C 1.390 177.662 176.300 -0.047 0.000 1.012 350 D CA 1.012 54.987 54.000 -0.041 0.000 0.905 350 D CB -0.088 40.700 40.800 -0.020 0.000 0.895 350 D HN 0.199 nan 8.370 nan 0.000 0.532 351 G N -0.061 108.678 108.800 -0.102 0.000 2.234 351 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 351 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 351 G C 0.498 175.322 174.900 -0.127 0.000 0.997 351 G CA 0.419 45.447 45.100 -0.119 0.000 0.623 351 G HN 0.885 nan 8.290 nan 0.000 0.514 352 S N -0.609 115.067 115.700 -0.040 0.000 2.584 352 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 352 S C -0.213 174.335 174.600 -0.086 0.000 1.346 352 S CA 0.156 58.409 58.200 0.087 0.000 1.018 352 S CB 0.844 64.120 63.200 0.127 0.000 0.899 352 S HN 0.544 nan 8.310 nan 0.000 0.542 353 W N 0.839 122.205 121.300 0.110 0.000 2.529 353 W HA 0.566 5.226 4.660 -0.000 0.000 0.321 353 W C -0.773 175.747 176.519 0.003 0.000 1.047 353 W CA -0.877 56.482 57.345 0.023 0.000 1.216 353 W CB 1.194 30.617 29.460 -0.062 0.000 1.357 353 W HN 0.498 nan 8.180 nan 0.000 0.489 354 L N 4.947 126.296 121.223 0.210 0.000 2.265 354 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 354 L C -0.275 176.684 176.870 0.147 0.000 1.058 354 L CA -0.465 54.457 54.840 0.136 0.000 0.809 354 L CB 0.186 42.291 42.059 0.077 0.000 1.179 354 L HN 0.235 nan 8.230 nan 0.000 0.429 355 L N 2.623 123.897 121.223 0.084 0.000 2.365 355 L HA 0.437 4.776 4.340 -0.000 0.000 0.273 355 L C -0.139 176.738 176.870 0.012 0.000 1.000 355 L CA -0.757 54.105 54.840 0.037 0.000 0.819 355 L CB 2.116 44.157 42.059 -0.029 0.000 1.284 355 L HN 0.516 nan 8.230 nan 0.000 0.418 356 D N 1.567 121.970 120.400 0.005 0.000 2.424 356 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 356 D C 1.040 177.330 176.300 -0.017 0.000 1.134 356 D CA 0.402 54.401 54.000 -0.002 0.000 0.881 356 D CB 2.173 42.973 40.800 -0.001 0.000 1.191 356 D HN 0.772 nan 8.370 nan 0.000 0.445 357 G N 3.720 112.511 108.800 -0.015 0.000 2.462 357 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 357 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 357 G C 1.373 176.262 174.900 -0.018 0.000 1.121 357 G CA 0.087 45.174 45.100 -0.022 0.000 0.758 357 G HN 0.507 nan 8.290 nan 0.000 0.559 358 L N 0.625 121.842 121.223 -0.010 0.000 2.591 358 L HA 0.363 4.703 4.340 -0.000 0.000 0.228 358 L C 1.200 178.066 176.870 -0.008 0.000 1.133 358 L CA -0.105 54.734 54.840 -0.002 0.000 0.880 358 L CB -0.613 41.447 42.059 0.001 0.000 1.033 358 L HN 0.230 nan 8.230 nan 0.000 0.450 359 I N 1.282 121.838 120.570 -0.022 0.000 2.821 359 I HA -0.059 4.111 4.170 -0.000 0.000 0.294 359 I C 0.842 176.943 176.117 -0.027 0.000 1.210 359 I CA -0.095 61.182 61.300 -0.037 0.000 1.430 359 I CB 0.837 38.797 38.000 -0.066 0.000 1.356 359 I HN 0.117 nan 8.210 nan 0.000 0.563 360 A N 6.296 129.102 122.820 -0.023 0.000 2.287 360 A HA 0.301 4.621 4.320 -0.000 0.000 0.273 360 A C 1.094 178.665 177.584 -0.020 0.000 1.091 360 A CA -0.565 51.469 52.037 -0.004 0.000 0.817 360 A CB 1.025 20.020 19.000 -0.007 0.000 1.069 360 A HN 0.708 nan 8.150 nan 0.000 0.492 361 V N 1.574 121.487 119.914 -0.002 0.000 2.252 361 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 361 V C -0.454 175.612 176.094 -0.047 0.000 1.056 361 V CA 2.785 65.070 62.300 -0.025 0.000 1.022 361 V CB -1.751 30.050 31.823 -0.036 0.000 0.641 361 V HN 0.808 nan 8.190 nan 0.000 0.445 362 P HA -0.207 nan 4.420 nan 0.000 0.214 362 P C 1.717 178.978 177.300 -0.065 0.000 1.163 362 P CA 1.696 64.768 63.100 -0.046 0.000 0.889 362 P CB -0.015 31.663 31.700 -0.037 0.000 0.790 363 E N -0.856 119.301 120.200 -0.071 0.000 2.110 363 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 363 E C 1.866 178.372 176.600 -0.156 0.000 0.988 363 E CA 0.672 57.011 56.400 -0.101 0.000 0.804 363 E CB -0.481 29.167 29.700 -0.087 0.000 0.745 363 E HN 0.010 nan 8.360 nan 0.000 0.458 364 L N 1.515 122.649 121.223 -0.148 0.000 1.994 364 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 364 L C 2.097 178.835 176.870 -0.220 0.000 1.071 364 L CA 1.865 56.581 54.840 -0.205 0.000 0.745 364 L CB -0.303 41.662 42.059 -0.156 0.000 0.892 364 L HN -0.057 nan 8.230 nan 0.000 0.431 365 K N -0.545 119.776 120.400 -0.131 0.000 2.063 365 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 365 K C 1.905 178.444 176.600 -0.102 0.000 1.048 365 K CA 1.927 58.163 56.287 -0.084 0.000 0.928 365 K CB -0.397 32.083 32.500 -0.033 0.000 0.713 365 K HN 0.479 nan 8.250 nan 0.000 0.442 366 D N -0.041 120.289 120.400 -0.115 0.000 2.117 366 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 366 D C 1.610 177.801 176.300 -0.183 0.000 0.982 366 D CA 1.475 55.411 54.000 -0.107 0.000 0.828 366 D CB 0.122 40.870 40.800 -0.086 0.000 0.967 366 D HN 0.033 nan 8.370 nan 0.000 0.464 367 T N -0.079 114.283 114.554 -0.319 0.000 2.708 367 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 367 T C 1.691 175.975 174.700 -0.694 0.000 1.037 367 T CA 0.869 62.607 62.100 -0.602 0.000 1.146 367 T CB -0.137 68.255 68.868 -0.792 0.000 0.865 367 T HN 0.177 nan 8.240 nan 0.000 0.435 368 L N 0.259 121.121 121.223 -0.601 0.000 2.607 368 L HA 0.314 4.653 4.340 -0.000 0.000 0.228 368 L C 1.580 178.434 176.870 -0.026 0.000 1.123 368 L CA 0.004 54.471 54.840 -0.621 0.000 0.890 368 L CB -0.404 40.956 42.059 -1.165 0.000 1.103 368 L HN 0.447 nan 8.230 nan 0.000 0.468 369 G N 1.735 110.528 108.800 -0.011 0.000 2.323 369 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 369 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 369 G C 0.092 175.086 174.900 0.156 0.000 1.040 369 G CA -0.032 45.132 45.100 0.106 0.000 0.942 369 G HN 0.271 nan 8.290 nan 0.000 0.506 370 L N -1.026 120.263 121.223 0.109 0.000 2.380 370 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 370 L C 1.944 178.900 176.870 0.143 0.000 1.138 370 L CA -0.593 54.355 54.840 0.179 0.000 0.832 370 L CB 0.771 42.954 42.059 0.207 0.000 1.124 370 L HN 0.283 nan 8.230 nan 0.000 0.454 371 R N 2.206 122.794 120.500 0.147 0.000 2.092 371 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 371 R C 0.383 176.769 176.300 0.143 0.000 1.119 371 R CA 1.308 57.475 56.100 0.111 0.000 0.970 371 R CB 0.238 30.581 30.300 0.072 0.000 0.864 371 R HN 0.862 nan 8.270 nan 0.000 0.440 372 A N -1.140 121.830 122.820 0.251 0.000 2.557 372 A HA 0.524 4.843 4.320 -0.000 0.000 0.292 372 A C -1.369 176.457 177.584 0.403 0.000 1.139 372 A CA -0.356 51.841 52.037 0.267 0.000 0.665 372 A CB 1.208 20.366 19.000 0.263 0.000 1.285 372 A HN 0.085 nan 8.150 nan 0.000 0.433 373 V N -2.557 117.450 119.914 0.156 0.000 3.040 373 V HA 0.893 5.012 4.120 -0.000 0.000 0.312 373 V C -2.970 172.914 176.094 -0.350 0.000 1.115 373 V CA -2.417 59.749 62.300 -0.223 0.000 0.998 373 V CB 1.705 33.414 31.823 -0.189 0.000 1.042 373 V HN 0.794 nan 8.190 nan 0.000 0.433 374 P HA 0.192 nan 4.420 nan 0.000 0.269 374 P C -0.207 176.769 177.300 -0.541 0.000 1.209 374 P CA 0.593 63.326 63.100 -0.612 0.000 0.776 374 P CB 0.370 31.564 31.700 -0.843 0.000 0.876 375 E N -1.891 118.021 120.200 -0.480 0.000 2.586 375 E HA -0.231 4.119 4.350 -0.000 0.000 0.259 375 E C 0.130 176.502 176.600 -0.380 0.000 1.107 375 E CA 0.898 57.026 56.400 -0.453 0.000 0.754 375 E CB -1.798 27.480 29.700 -0.705 0.000 1.335 375 E HN 0.686 nan 8.360 nan 0.000 0.411 376 E N 1.009 121.048 120.200 -0.268 0.000 2.442 376 E HA -0.048 4.302 4.350 -0.000 0.000 0.262 376 E C 0.754 177.239 176.600 -0.192 0.000 1.004 376 E CA 0.596 56.857 56.400 -0.232 0.000 0.928 376 E CB 0.420 30.046 29.700 -0.123 0.000 0.937 376 E HN 0.131 nan 8.360 nan 0.000 0.446 377 E N 2.381 122.464 120.200 -0.195 0.000 2.604 377 E HA -0.338 4.012 4.350 -0.000 0.000 0.255 377 E C 0.081 176.593 176.600 -0.146 0.000 1.164 377 E CA 1.094 57.406 56.400 -0.145 0.000 0.737 377 E CB -1.295 28.353 29.700 -0.087 0.000 1.317 377 E HN 0.601 nan 8.360 nan 0.000 0.417 378 K N -0.149 120.125 120.400 -0.210 0.000 2.361 378 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 378 K C 1.252 177.738 176.600 -0.189 0.000 1.032 378 K CA 0.494 56.675 56.287 -0.175 0.000 1.048 378 K CB 0.389 32.781 32.500 -0.180 0.000 0.842 378 K HN 0.361 nan 8.250 nan 0.000 0.526 379 G N 1.582 110.214 108.800 -0.280 0.000 2.246 379 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.273 379 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.273 379 G C 0.589 175.285 174.900 -0.339 0.000 1.055 379 G CA 0.325 45.256 45.100 -0.282 0.000 0.851 379 G HN 0.138 nan 8.290 nan 0.000 0.500 380 V N -1.199 118.435 119.914 -0.468 0.000 2.535 380 V HA 0.289 4.409 4.120 -0.000 0.000 0.246 380 V C 0.992 176.961 176.094 -0.208 0.000 1.045 380 V CA 2.066 64.207 62.300 -0.265 0.000 1.058 380 V CB -0.658 31.038 31.823 -0.212 0.000 0.689 380 V HN 0.974 nan 8.190 nan 0.000 0.461 381 Y N -3.517 116.515 120.300 -0.446 0.000 2.670 381 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 381 Y C -0.007 175.517 175.900 -0.626 0.000 1.185 381 Y CA -1.286 56.599 58.100 -0.357 0.000 1.053 381 Y CB 0.941 39.286 38.460 -0.191 0.000 1.298 381 Y HN -0.054 nan 8.280 nan 0.000 0.459 382 H N -0.227 118.896 119.070 0.088 0.000 3.230 382 H HA 0.266 4.822 4.556 -0.000 0.000 0.259 382 H C -0.467 174.901 175.328 0.066 0.000 1.195 382 H CA 0.621 56.661 56.048 -0.014 0.000 1.112 382 H CB 1.174 30.908 29.762 -0.047 0.000 1.638 382 H HN 0.849 nan 8.280 nan 0.000 0.624 383 T N -2.555 112.140 114.554 0.235 0.000 2.841 383 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 383 T C 0.910 175.640 174.700 0.049 0.000 1.166 383 T CA -0.804 61.363 62.100 0.111 0.000 1.007 383 T CB 1.890 70.797 68.868 0.065 0.000 1.253 383 T HN -0.054 nan 8.240 nan 0.000 0.511 384 L N 1.491 122.697 121.223 -0.028 0.000 2.042 384 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 384 L C 2.721 179.516 176.870 -0.125 0.000 1.076 384 L CA 2.694 57.475 54.840 -0.099 0.000 0.749 384 L CB -1.151 40.851 42.059 -0.094 0.000 0.893 384 L HN 0.926 nan 8.230 nan 0.000 0.432 385 S N -0.536 115.120 115.700 -0.073 0.000 2.359 385 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 385 S C 1.348 175.891 174.600 -0.097 0.000 1.035 385 S CA 0.785 58.945 58.200 -0.067 0.000 1.018 385 S CB -1.110 62.074 63.200 -0.028 0.000 0.876 385 S HN 0.675 nan 8.310 nan 0.000 0.448 391 L N 1.359 122.629 121.223 0.079 0.000 2.083 391 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 391 L C 2.062 178.884 176.870 -0.079 0.000 1.083 391 L CA 1.424 56.288 54.840 0.039 0.000 0.752 391 L CB -0.717 41.415 42.059 0.121 0.000 0.899 391 L HN 0.078 nan 8.230 nan 0.000 0.433 392 L N -0.717 120.457 121.223 -0.081 0.000 2.240 392 L HA 0.027 4.367 4.340 -0.000 0.000 0.211 392 L C 1.623 178.417 176.870 -0.126 0.000 1.106 392 L CA 0.832 55.627 54.840 -0.075 0.000 0.793 392 L CB -0.555 41.474 42.059 -0.050 0.000 0.927 392 L HN 0.502 nan 8.230 nan 0.000 0.446 393 G N 0.962 109.643 108.800 -0.199 0.000 2.136 393 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 393 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 393 G C 0.246 175.066 174.900 -0.133 0.000 0.989 393 G CA 0.447 45.412 45.100 -0.226 0.000 0.682 393 G HN 0.551 nan 8.290 nan 0.000 0.522 394 R N -2.297 118.146 120.500 -0.095 0.000 2.741 394 R HA 0.624 4.964 4.340 -0.000 0.000 0.276 394 R C -0.598 175.676 176.300 -0.043 0.000 1.028 394 R CA -1.164 54.901 56.100 -0.058 0.000 0.865 394 R CB 0.389 30.661 30.300 -0.047 0.000 1.268 394 R HN 0.754 nan 8.270 nan 0.000 0.475 395 L N 2.291 123.497 121.223 -0.028 0.000 2.628 395 L HA 0.198 4.538 4.340 -0.000 0.000 0.274 395 L C -2.233 174.623 176.870 -0.023 0.000 1.209 395 L CA -0.597 54.230 54.840 -0.021 0.000 0.930 395 L CB -0.136 41.915 42.059 -0.013 0.000 1.183 395 L HN 0.504 nan 8.230 nan 0.000 0.492 396 P HA 0.159 nan 4.420 nan 0.000 0.270 396 P C -1.382 175.908 177.300 -0.017 0.000 1.223 396 P CA -0.192 62.894 63.100 -0.024 0.000 0.785 396 P CB 0.466 32.148 31.700 -0.029 0.000 0.923 397 Q N -0.506 119.285 119.800 -0.014 0.000 2.423 397 Q HA 0.333 4.673 4.340 -0.000 0.000 0.278 397 Q C -0.697 175.298 176.000 -0.009 0.000 1.097 397 Q CA -0.805 54.992 55.803 -0.010 0.000 0.809 397 Q CB 1.594 30.328 28.738 -0.007 0.000 1.391 397 Q HN 0.284 nan 8.270 nan 0.000 0.428 398 T N 1.140 115.691 114.554 -0.006 0.000 2.831 398 T HA 0.226 4.576 4.350 -0.000 0.000 0.291 398 T C 1.022 175.721 174.700 -0.002 0.000 0.981 398 T CA 1.541 63.638 62.100 -0.004 0.000 1.174 398 T CB -0.042 68.825 68.868 -0.002 0.000 0.929 398 T HN 0.958 nan 8.240 nan 0.000 0.532 399 G N 3.622 112.420 108.800 -0.002 0.000 2.278 399 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.210 399 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.210 399 G C -0.075 174.825 174.900 -0.000 0.000 1.000 399 G CA -0.505 44.596 45.100 0.002 0.000 0.635 399 G HN 0.638 nan 8.290 nan 0.000 0.495 400 D N 1.268 121.663 120.400 -0.007 0.000 2.399 400 D HA 0.469 5.109 4.640 -0.000 0.000 0.241 400 D C 0.605 176.887 176.300 -0.031 0.000 1.133 400 D CA 0.450 54.444 54.000 -0.010 0.000 0.890 400 D CB 0.816 41.607 40.800 -0.015 0.000 1.201 400 D HN 0.231 nan 8.370 nan 0.000 0.432 401 I N 1.111 121.659 120.570 -0.036 0.000 2.498 401 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 401 I C 0.580 176.594 176.117 -0.171 0.000 1.032 401 I CA -0.463 60.757 61.300 -0.132 0.000 1.073 401 I CB 1.449 39.380 38.000 -0.115 0.000 1.251 401 I HN 0.176 nan 8.210 nan 0.000 0.426 402 T N 5.179 119.545 114.554 -0.314 0.000 2.831 402 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 402 T C -1.577 172.794 174.700 -0.549 0.000 1.070 402 T CA -0.271 61.692 62.100 -0.228 0.000 1.010 402 T CB 1.366 70.232 68.868 -0.004 0.000 1.264 402 T HN 0.243 nan 8.240 nan 0.000 0.532 403 F N 1.341 121.402 119.950 0.185 0.000 2.569 403 F HA 0.647 5.174 4.527 -0.000 0.000 0.312 403 F C -0.827 175.195 175.800 0.370 0.000 1.109 403 F CA -0.898 57.237 58.000 0.225 0.000 0.919 403 F CB 1.803 40.890 39.000 0.144 0.000 1.211 403 F HN 0.474 nan 8.300 nan 0.000 0.446 404 W N 5.390 126.861 121.300 0.284 0.000 3.405 404 W HA 0.364 5.024 4.660 -0.000 0.000 0.329 404 W C -0.418 176.256 176.519 0.259 0.000 1.142 404 W CA -0.500 56.983 57.345 0.230 0.000 1.235 404 W CB 1.747 31.307 29.460 0.167 0.000 1.341 404 W HN 0.828 nan 8.180 nan 0.000 0.481 405 E N 1.709 121.587 120.200 -0.536 0.000 3.304 405 E HA -0.390 3.960 4.350 -0.000 0.000 0.365 405 E C 0.701 177.258 176.600 -0.072 0.000 1.512 405 E CA 2.358 58.549 56.400 -0.349 0.000 1.642 405 E CB -1.067 28.473 29.700 -0.267 0.000 1.738 405 E HN 0.737 nan 8.360 nan 0.000 0.483 406 N N 0.142 118.819 118.700 -0.038 0.000 2.346 406 N HA 0.204 4.944 4.740 -0.000 0.000 0.225 406 N C -0.752 174.510 175.510 -0.414 0.000 1.144 406 N CA -0.179 52.733 53.050 -0.230 0.000 0.837 406 N CB 0.118 38.421 38.487 -0.306 0.000 1.069 406 N HN 0.162 nan 8.380 nan 0.000 0.487 407 W N 1.003 122.375 121.300 0.120 0.000 2.656 407 W HA 0.428 5.088 4.660 -0.000 0.000 0.327 407 W C 0.060 176.667 176.519 0.147 0.000 1.041 407 W CA -1.156 56.271 57.345 0.137 0.000 1.229 407 W CB 1.196 30.734 29.460 0.131 0.000 1.397 407 W HN -0.123 nan 8.180 nan 0.000 0.479 408 R N 3.487 124.159 120.500 0.287 0.000 2.265 408 R HA 0.535 4.875 4.340 -0.000 0.000 0.314 408 R C -1.052 175.257 176.300 0.014 0.000 1.053 408 R CA -0.304 55.797 56.100 0.002 0.000 0.931 408 R CB 0.385 30.716 30.300 0.051 0.000 1.024 408 R HN 0.661 nan 8.270 nan 0.000 0.457 409 L N 4.925 126.049 121.223 -0.164 0.000 2.318 409 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 409 L C -0.516 176.284 176.870 -0.117 0.000 1.008 409 L CA -0.466 54.330 54.840 -0.073 0.000 0.846 409 L CB 1.739 43.772 42.059 -0.043 0.000 1.220 409 L HN 0.612 nan 8.230 nan 0.000 0.423 410 E N 2.735 122.903 120.200 -0.053 0.000 2.166 410 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 410 E C -0.816 175.769 176.600 -0.026 0.000 0.941 410 E CA -0.834 55.538 56.400 -0.047 0.000 0.784 410 E CB 2.717 32.406 29.700 -0.018 0.000 1.115 410 E HN 0.218 nan 8.360 nan 0.000 0.399 411 V N 5.151 125.047 119.914 -0.029 0.000 2.439 411 V HA -0.030 4.090 4.120 -0.000 0.000 0.271 411 V C 0.991 177.080 176.094 -0.008 0.000 1.040 411 V CA 0.148 62.437 62.300 -0.020 0.000 1.002 411 V CB 0.329 32.139 31.823 -0.022 0.000 1.000 411 V HN 0.774 nan 8.190 nan 0.000 0.477 412 I N 2.454 123.022 120.570 -0.003 0.000 3.081 412 I HA 0.232 4.402 4.170 -0.000 0.000 0.274 412 I C 0.750 176.868 176.117 0.002 0.000 1.178 412 I CA 1.102 62.404 61.300 0.004 0.000 1.460 412 I CB -0.103 37.903 38.000 0.010 0.000 1.137 412 I HN 0.748 nan 8.210 nan 0.000 0.443 416 S N 2.361 118.061 115.700 0.000 0.000 4.150 416 S HA -0.342 4.128 4.470 -0.000 0.000 0.541 416 S C 1.312 175.912 174.600 -0.000 0.000 1.860 416 S CA 1.369 59.570 58.200 0.000 0.000 4.226 416 S CB -0.674 62.527 63.200 0.001 0.000 0.445 416 S HN 0.617 nan 8.310 nan 0.000 0.470 417 K N 1.889 122.290 120.400 0.002 0.000 2.486 417 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 417 K C 0.621 177.222 176.600 0.001 0.000 1.033 417 K CA 0.657 56.945 56.287 0.002 0.000 1.004 417 K CB 0.036 32.540 32.500 0.006 0.000 0.798 417 K HN 0.245 nan 8.250 nan 0.000 0.495 418 R N 0.039 120.539 120.500 0.001 0.000 2.854 418 R HA 0.403 4.743 4.340 -0.000 0.000 0.271 418 R C -0.423 175.873 176.300 -0.006 0.000 0.996 418 R CA -0.632 55.467 56.100 -0.002 0.000 0.961 418 R CB 1.476 31.777 30.300 0.003 0.000 1.182 418 R HN -0.075 nan 8.270 nan 0.000 0.479 419 I N 1.433 121.996 120.570 -0.012 0.000 2.533 419 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 419 I C 0.751 176.862 176.117 -0.010 0.000 1.109 419 I CA 0.433 61.724 61.300 -0.015 0.000 1.412 419 I CB 0.999 38.983 38.000 -0.026 0.000 1.396 419 I HN 0.721 nan 8.210 nan 0.000 0.543 420 D N 5.225 125.621 120.400 -0.007 0.000 2.149 420 D HA 0.018 4.657 4.640 -0.000 0.000 0.206 420 D C 0.129 176.428 176.300 -0.002 0.000 0.967 420 D CA 1.513 55.511 54.000 -0.003 0.000 0.848 420 D CB 0.522 41.322 40.800 -0.000 0.000 0.998 420 D HN 0.212 nan 8.370 nan 0.000 0.474 421 K N -0.053 120.346 120.400 -0.002 0.000 2.498 421 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 421 K C -1.406 175.194 176.600 0.001 0.000 0.933 421 K CA -0.830 55.459 56.287 0.004 0.000 0.806 421 K CB 2.748 35.254 32.500 0.010 0.000 1.301 421 K HN -0.166 nan 8.250 nan 0.000 0.432 422 V N 2.595 122.512 119.914 0.004 0.000 2.656 422 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 422 V C -0.777 175.336 176.094 0.033 0.000 1.051 422 V CA -1.061 61.242 62.300 0.004 0.000 0.893 422 V CB 2.114 33.925 31.823 -0.019 0.000 0.999 422 V HN 0.583 nan 8.190 nan 0.000 0.426 423 L N 4.565 125.812 121.223 0.041 0.000 2.257 423 L HA 0.811 5.151 4.340 -0.000 0.000 0.290 423 L C 0.300 177.235 176.870 0.108 0.000 1.044 423 L CA 0.009 54.895 54.840 0.078 0.000 0.810 423 L CB 0.804 42.901 42.059 0.064 0.000 1.193 423 L HN 0.785 nan 8.230 nan 0.000 0.425 424 A N 3.647 126.572 122.820 0.175 0.000 2.260 424 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 424 A C -0.347 177.549 177.584 0.520 0.000 1.257 424 A CA -0.366 51.838 52.037 0.277 0.000 0.871 424 A CB 0.437 19.479 19.000 0.069 0.000 1.166 424 A HN 0.694 nan 8.150 nan 0.000 0.522 425 T N 2.465 117.343 114.554 0.540 0.000 2.841 425 T HA 0.322 4.672 4.350 -0.000 0.000 0.285 425 T C -0.243 174.580 174.700 0.205 0.000 0.991 425 T CA -0.574 61.761 62.100 0.393 0.000 0.966 425 T CB 1.248 70.230 68.868 0.190 0.000 0.962 425 T HN 0.636 nan 8.240 nan 0.000 0.438 426 K N 3.071 123.358 120.400 -0.188 0.000 2.416 426 K HA 0.294 4.614 4.320 -0.000 0.000 0.283 426 K C -0.358 176.059 176.600 -0.305 0.000 1.037 426 K CA -0.122 55.726 56.287 -0.731 0.000 0.995 426 K CB 0.233 32.328 32.500 -0.675 0.000 0.938 426 K HN 0.524 nan 8.250 nan 0.000 0.475 427 I N 5.210 125.617 120.570 -0.272 0.000 2.365 427 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 427 I C -0.230 175.803 176.117 -0.140 0.000 1.004 427 I CA -0.104 61.128 61.300 -0.114 0.000 1.311 427 I CB 1.039 39.028 38.000 -0.018 0.000 1.401 427 I HN 0.798 nan 8.210 nan 0.000 0.491 428 D N 0.000 120.345 120.400 -0.092 0.000 6.856 428 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 428 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 428 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683