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 2cov_1_E DATA FIRST_RESID 378 DATA SEQUENCE PPENcQDDFN FNYVSDQEIE VYHVDKGWSA GWNYVcLNDY cLPGNKSNGA DATA SEQUENCE FRKTFNAVLG QDYKLTFKVE DRYGQGQQIL DRNITFTTQV cN 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 378 P HA 0.000 nan 4.420 nan 0.000 0.216 378 P C 0.000 177.297 177.300 -0.006 0.000 1.155 378 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 378 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 379 P HA 0.102 nan 4.420 nan 0.000 0.272 379 P C 0.706 177.999 177.300 -0.010 0.000 1.240 379 P CA -0.224 62.870 63.100 -0.010 0.000 0.791 379 P CB 1.366 33.058 31.700 -0.014 0.000 0.978 380 E N 1.582 121.777 120.200 -0.008 0.000 2.097 380 E HA -0.273 4.047 4.350 -0.049 0.000 0.196 380 E C 1.313 177.906 176.600 -0.013 0.000 1.000 380 E CA 1.875 58.271 56.400 -0.006 0.000 0.804 380 E CB -0.333 29.366 29.700 -0.002 0.000 0.740 380 E HN 0.617 nan 8.360 nan 0.000 0.454 381 N N -0.975 117.712 118.700 -0.021 0.000 2.573 381 N HA -0.094 4.616 4.740 -0.049 0.000 0.187 381 N C 1.010 176.477 175.510 -0.071 0.000 1.107 381 N CA 0.978 54.003 53.050 -0.041 0.000 0.918 381 N CB -0.007 38.454 38.487 -0.043 0.000 0.966 381 N HN 0.060 nan 8.380 nan 0.000 0.448 382 c N -0.469 118.105 118.600 -0.044 0.000 3.183 382 c HA 0.264 4.805 4.570 -0.049 0.000 0.285 382 c C 2.029 176.122 174.090 0.006 0.000 1.313 382 c CA -0.541 55.773 56.329 -0.026 0.000 1.711 382 c CB -0.790 41.712 42.510 -0.013 0.000 2.135 382 c HN 0.491 nan 8.230 nan 0.000 0.651 383 Q N 0.810 120.610 119.800 -0.001 0.000 2.172 383 Q HA -0.060 4.251 4.340 -0.049 0.000 0.200 383 Q C 0.708 176.721 176.000 0.021 0.000 0.964 383 Q CA 0.776 56.586 55.803 0.012 0.000 0.855 383 Q CB 0.078 28.820 28.738 0.008 0.000 0.918 383 Q HN 0.619 nan 8.270 nan 0.000 0.444 384 D N 0.565 120.969 120.400 0.008 0.000 2.414 384 D HA -0.061 4.550 4.640 -0.049 0.000 0.242 384 D C 0.063 176.367 176.300 0.006 0.000 1.129 384 D CA 0.063 54.067 54.000 0.006 0.000 0.885 384 D CB 0.992 41.779 40.800 -0.021 0.000 1.198 384 D HN 0.043 nan 8.370 nan 0.000 0.437 385 D N 2.007 122.403 120.400 -0.007 0.000 2.264 385 D HA -0.095 4.516 4.640 -0.049 0.000 0.208 385 D C 0.300 176.406 176.300 -0.323 0.000 0.966 385 D CA 0.608 54.567 54.000 -0.068 0.000 0.864 385 D CB 0.065 40.838 40.800 -0.045 0.000 0.933 385 D HN 0.396 nan 8.370 nan 0.000 0.499 386 F N 1.170 120.800 119.950 -0.534 0.000 2.361 386 F HA 0.293 4.792 4.527 -0.046 0.000 0.364 386 F C 0.098 175.665 175.800 -0.388 0.000 1.117 386 F CA -0.725 56.952 58.000 -0.539 0.000 1.071 386 F CB 0.567 39.408 39.000 -0.266 0.000 1.188 386 F HN -0.273 nan 8.300 nan 0.000 0.464 387 N N 4.598 123.002 118.700 -0.494 0.000 3.449 387 N HA 0.453 5.164 4.740 -0.049 0.000 0.312 387 N C -1.815 173.316 175.510 -0.632 0.000 1.557 387 N CA -0.221 52.462 53.050 -0.612 0.000 0.864 387 N CB 2.037 40.177 38.487 -0.579 0.000 1.799 387 N HN 0.510 nan 8.380 nan 0.000 0.554 388 F N -0.782 118.946 119.950 -0.371 0.000 2.645 388 F HA 0.647 5.151 4.527 -0.038 0.000 0.310 388 F C -1.174 174.756 175.800 0.217 0.000 1.102 388 F CA -0.879 57.084 58.000 -0.060 0.000 0.952 388 F CB 1.123 40.092 39.000 -0.051 0.000 1.326 388 F HN 0.102 nan 8.300 nan 0.000 0.456 389 N N 1.189 120.136 118.700 0.411 0.000 2.314 389 N HA 0.186 4.897 4.740 -0.049 0.000 0.304 389 N C -1.754 174.075 175.510 0.531 0.000 1.073 389 N CA -0.568 52.695 53.050 0.355 0.000 0.822 389 N CB 2.085 40.738 38.487 0.277 0.000 1.280 389 N HN 0.879 nan 8.380 nan 0.000 0.489 390 Y N 1.595 122.164 120.300 0.450 0.000 2.620 390 Y HA 0.011 4.531 4.550 -0.052 0.000 0.330 390 Y C 0.764 176.838 175.900 0.290 0.000 1.186 390 Y CA 0.410 58.806 58.100 0.493 0.000 1.467 390 Y CB 0.511 39.177 38.460 0.344 0.000 1.262 390 Y HN 0.301 nan 8.280 nan 0.000 0.550 391 V N 4.071 123.877 119.914 -0.180 0.000 2.743 391 V HA 0.111 4.202 4.120 -0.049 0.000 0.237 391 V C 0.408 176.206 176.094 -0.493 0.000 1.113 391 V CA 1.132 63.311 62.300 -0.202 0.000 1.141 391 V CB 0.134 31.910 31.823 -0.078 0.000 0.873 391 V HN 0.834 nan 8.190 nan 0.000 0.486 392 S N -1.693 113.578 115.700 -0.714 0.000 2.752 392 S HA 0.310 4.750 4.470 -0.049 0.000 0.284 392 S C -0.156 174.182 174.600 -0.438 0.000 1.189 392 S CA -0.300 57.536 58.200 -0.606 0.000 0.835 392 S CB 1.284 64.387 63.200 -0.161 0.000 1.192 392 S HN 0.079 nan 8.310 nan 0.000 0.506 393 D N 0.639 121.047 120.400 0.014 0.000 2.309 393 D HA 0.021 4.632 4.640 -0.049 0.000 0.212 393 D C 1.047 177.459 176.300 0.186 0.000 0.968 393 D CA 1.341 55.440 54.000 0.166 0.000 0.882 393 D CB -0.122 40.767 40.800 0.148 0.000 0.918 393 D HN 0.596 nan 8.370 nan 0.000 0.503 394 Q N -0.474 119.399 119.800 0.122 0.000 2.159 394 Q HA 0.267 4.578 4.340 -0.049 0.000 0.217 394 Q C -0.490 175.551 176.000 0.068 0.000 0.818 394 Q CA 0.001 55.878 55.803 0.124 0.000 1.008 394 Q CB 1.269 30.046 28.738 0.066 0.000 1.148 394 Q HN 0.128 nan 8.270 nan 0.000 0.491 395 E N 0.720 120.947 120.200 0.046 0.000 2.290 395 E HA 0.456 4.776 4.350 -0.049 0.000 0.274 395 E C -1.564 174.944 176.600 -0.154 0.000 0.889 395 E CA -0.468 55.890 56.400 -0.070 0.000 0.760 395 E CB 2.714 32.374 29.700 -0.067 0.000 1.206 395 E HN 0.063 nan 8.360 nan 0.000 0.419 396 I N 1.737 122.123 120.570 -0.307 0.000 2.509 396 I HA 0.303 4.444 4.170 -0.049 0.000 0.293 396 I C -0.943 175.163 176.117 -0.019 0.000 1.020 396 I CA -0.593 60.484 61.300 -0.372 0.000 1.088 396 I CB 1.452 38.847 38.000 -1.008 0.000 1.267 396 I HN 0.555 nan 8.210 nan 0.000 0.430 397 E N 6.729 127.005 120.200 0.126 0.000 2.134 397 E HA 0.423 4.744 4.350 -0.049 0.000 0.278 397 E C -1.636 175.164 176.600 0.333 0.000 0.959 397 E CA -0.632 55.907 56.400 0.230 0.000 0.783 397 E CB 1.611 31.437 29.700 0.210 0.000 1.095 397 E HN 0.443 nan 8.360 nan 0.000 0.399 398 V N 5.930 126.069 119.914 0.375 0.000 2.472 398 V HA 0.395 4.486 4.120 -0.049 0.000 0.290 398 V C -0.707 175.629 176.094 0.404 0.000 1.037 398 V CA -0.457 62.041 62.300 0.330 0.000 0.908 398 V CB 0.571 32.570 31.823 0.294 0.000 0.985 398 V HN 0.623 nan 8.190 nan 0.000 0.454 399 Y N 1.804 122.266 120.300 0.269 0.000 2.597 399 Y HA 0.742 5.266 4.550 -0.044 0.000 0.340 399 Y C -0.967 175.041 175.900 0.180 0.000 1.097 399 Y CA -1.212 57.007 58.100 0.198 0.000 1.037 399 Y CB 1.692 40.225 38.460 0.122 0.000 1.305 399 Y HN 0.622 nan 8.280 nan 0.000 0.463 400 H N 1.850 120.985 119.070 0.108 0.000 2.744 400 H HA 0.500 5.026 4.556 -0.051 0.000 0.339 400 H C -1.233 174.186 175.328 0.152 0.000 1.004 400 H CA -0.700 55.305 56.048 -0.073 0.000 1.257 400 H CB 2.147 31.397 29.762 -0.854 0.000 1.552 400 H HN 0.806 nan 8.280 nan 0.000 0.522 401 V N 4.133 124.260 119.914 0.355 0.000 2.788 401 V HA -0.139 3.952 4.120 -0.049 0.000 0.307 401 V C 0.890 177.247 176.094 0.438 0.000 1.069 401 V CA 0.286 62.770 62.300 0.307 0.000 1.173 401 V CB 0.377 32.307 31.823 0.179 0.000 0.925 401 V HN 0.725 nan 8.190 nan 0.000 0.492 402 D N 4.341 124.896 120.400 0.259 0.000 2.450 402 D HA 0.055 4.666 4.640 -0.049 0.000 0.247 402 D C 0.602 176.859 176.300 -0.072 0.000 1.162 402 D CA 0.101 54.255 54.000 0.256 0.000 0.879 402 D CB 0.784 41.637 40.800 0.088 0.000 1.163 402 D HN 0.389 nan 8.370 nan 0.000 0.472 403 K N 2.286 122.319 120.400 -0.611 0.000 2.387 403 K HA 0.281 4.572 4.320 -0.049 0.000 0.203 403 K C 1.058 177.166 176.600 -0.820 0.000 1.030 403 K CA 0.237 56.051 56.287 -0.788 0.000 1.099 403 K CB 0.898 32.854 32.500 -0.907 0.000 0.863 403 K HN 0.656 nan 8.250 nan 0.000 0.529 404 G N 0.681 109.132 108.800 -0.580 0.000 2.184 404 G HA2 -0.159 3.772 3.960 -0.049 0.000 0.206 404 G HA3 -0.159 3.772 3.960 -0.049 0.000 0.206 404 G C -0.085 174.695 174.900 -0.200 0.000 0.995 404 G CA -0.568 44.351 45.100 -0.302 0.000 0.651 404 G HN 0.120 nan 8.290 nan 0.000 0.511 405 W N 1.440 122.715 121.300 -0.040 0.000 2.123 405 W HA 0.344 4.976 4.660 -0.048 0.000 0.351 405 W C 1.779 178.164 176.519 -0.224 0.000 1.292 405 W CA 0.311 57.558 57.345 -0.163 0.000 1.263 405 W CB -0.004 29.325 29.460 -0.217 0.000 1.165 405 W HN 0.394 nan 8.180 nan 0.000 0.590 406 S N 1.489 117.063 115.700 -0.210 0.000 2.368 406 S HA -0.049 4.392 4.470 -0.049 0.000 0.225 406 S C 1.363 175.852 174.600 -0.185 0.000 1.030 406 S CA 0.931 58.884 58.200 -0.411 0.000 0.999 406 S CB -0.588 62.031 63.200 -0.969 0.000 0.844 406 S HN 1.216 nan 8.310 nan 0.000 0.459 407 A N 0.636 123.306 122.820 -0.251 0.000 2.739 407 A HA -0.056 4.234 4.320 -0.049 0.000 0.296 407 A C 1.408 178.864 177.584 -0.213 0.000 1.488 407 A CA 0.989 52.856 52.037 -0.283 0.000 0.746 407 A CB -2.337 16.654 19.000 -0.015 0.000 1.047 407 A HN 1.144 nan 8.150 nan 0.000 0.477 408 G N -0.492 108.145 108.800 -0.272 0.000 2.448 408 G HA2 0.160 4.090 3.960 -0.049 0.000 0.219 408 G HA3 0.160 4.090 3.960 -0.049 0.000 0.219 408 G C 0.661 175.553 174.900 -0.014 0.000 1.127 408 G CA 1.197 46.234 45.100 -0.105 0.000 0.766 408 G HN 1.584 nan 8.290 nan 0.000 0.552 409 W N -0.132 121.091 121.300 -0.129 0.000 3.083 409 W HA 0.627 5.257 4.660 -0.051 0.000 0.333 409 W C -1.174 175.149 176.519 -0.326 0.000 1.217 409 W CA -1.151 56.078 57.345 -0.193 0.000 1.170 409 W CB 0.591 29.964 29.460 -0.145 0.000 1.437 409 W HN 0.175 nan 8.180 nan 0.000 0.557 410 N N 0.068 118.728 118.700 -0.066 0.000 2.504 410 N HA 0.573 5.283 4.740 -0.049 0.000 0.268 410 N C -2.595 172.725 175.510 -0.316 0.000 1.184 410 N CA -0.645 52.221 53.050 -0.307 0.000 0.875 410 N CB 2.284 40.423 38.487 -0.579 0.000 1.630 410 N HN 0.377 nan 8.380 nan 0.000 0.486 411 Y N 0.237 120.491 120.300 -0.077 0.000 2.442 411 Y HA 0.611 5.132 4.550 -0.048 0.000 0.344 411 Y C -0.647 175.315 175.900 0.104 0.000 0.976 411 Y CA -0.983 57.133 58.100 0.027 0.000 1.040 411 Y CB 2.256 40.712 38.460 -0.007 0.000 1.228 411 Y HN 0.388 nan 8.280 nan 0.000 0.451 412 V N 2.702 122.862 119.914 0.410 0.000 2.483 412 V HA 0.594 4.685 4.120 -0.049 0.000 0.295 412 V C -0.564 175.827 176.094 0.495 0.000 1.035 412 V CA -0.728 61.875 62.300 0.505 0.000 0.896 412 V CB 1.259 33.410 31.823 0.545 0.000 0.986 412 V HN 0.923 nan 8.190 nan 0.000 0.447 413 c N 5.001 123.781 118.600 0.299 0.000 2.797 413 c HA 0.763 5.304 4.570 -0.049 0.000 0.306 413 c C -0.571 173.352 174.090 -0.279 0.000 1.207 413 c CA -0.890 55.480 56.329 0.067 0.000 1.507 413 c CB 1.358 43.912 42.510 0.074 0.000 2.028 413 c HN 0.767 nan 8.230 nan 0.000 0.475 414 L N 3.060 123.955 121.223 -0.547 0.000 2.372 414 L HA 0.541 4.852 4.340 -0.049 0.000 0.274 414 L C -0.115 176.665 176.870 -0.151 0.000 0.988 414 L CA 0.410 54.935 54.840 -0.525 0.000 0.833 414 L CB 0.627 42.072 42.059 -1.023 0.000 1.236 414 L HN 0.727 nan 8.230 nan 0.000 0.410 415 N N 3.776 122.461 118.700 -0.025 0.000 2.716 415 N HA -0.241 4.470 4.740 -0.049 0.000 0.250 415 N C -0.312 175.228 175.510 0.050 0.000 1.033 415 N CA 1.340 54.414 53.050 0.041 0.000 0.727 415 N CB -0.969 37.569 38.487 0.086 0.000 0.950 415 N HN 0.876 nan 8.380 nan 0.000 0.541 416 D N -4.039 116.381 120.400 0.033 0.000 3.079 416 D HA -0.298 4.312 4.640 -0.049 0.000 0.214 416 D C -0.185 176.160 176.300 0.075 0.000 1.145 416 D CA 0.876 54.897 54.000 0.034 0.000 0.958 416 D CB -1.560 39.251 40.800 0.018 0.000 1.117 416 D HN 0.658 nan 8.370 nan 0.000 0.416 417 Y N 1.544 121.842 120.300 -0.004 0.000 2.425 417 Y HA 0.388 4.906 4.550 -0.053 0.000 0.347 417 Y C -0.195 175.797 175.900 0.152 0.000 0.976 417 Y CA -0.578 57.560 58.100 0.063 0.000 1.190 417 Y CB 0.682 39.195 38.460 0.089 0.000 1.136 417 Y HN 0.044 nan 8.280 nan 0.000 0.517 418 c N 7.530 125.981 118.600 -0.248 0.000 2.382 418 c HA 0.726 5.267 4.570 -0.049 0.000 0.327 418 c C -0.468 173.613 174.090 -0.014 0.000 1.250 418 c CA -1.096 55.218 56.329 -0.025 0.000 1.707 418 c CB 0.077 42.531 42.510 -0.093 0.000 2.272 418 c HN 0.820 nan 8.230 nan 0.000 0.506 419 L N 3.432 124.799 121.223 0.240 0.000 2.388 419 L HA 0.495 4.806 4.340 -0.049 0.000 0.264 419 L C -2.571 174.399 176.870 0.165 0.000 0.998 419 L CA -1.946 52.991 54.840 0.162 0.000 0.817 419 L CB 2.146 44.222 42.059 0.029 0.000 1.338 419 L HN 0.301 nan 8.230 nan 0.000 0.414 420 P HA 0.067 nan 4.420 nan 0.000 0.267 420 P C -0.129 177.149 177.300 -0.036 0.000 1.205 420 P CA -0.060 62.889 63.100 -0.252 0.000 0.765 420 P CB 0.590 32.154 31.700 -0.226 0.000 0.828 421 G N 3.046 111.875 108.800 0.048 0.000 2.467 421 G HA2 0.139 4.070 3.960 -0.049 0.000 0.257 421 G HA3 0.139 4.070 3.960 -0.049 0.000 0.257 421 G C -0.273 174.748 174.900 0.203 0.000 1.227 421 G CA -0.429 44.799 45.100 0.212 0.000 0.835 421 G HN 0.398 nan 8.290 nan 0.000 0.556 422 N N 0.816 119.614 118.700 0.163 0.000 2.455 422 N HA 0.167 4.878 4.740 -0.049 0.000 0.280 422 N C -0.257 175.306 175.510 0.088 0.000 1.055 422 N CA -0.199 52.916 53.050 0.109 0.000 0.961 422 N CB 2.131 40.646 38.487 0.047 0.000 1.121 422 N HN 0.471 nan 8.380 nan 0.000 0.476 423 K N 1.102 121.504 120.400 0.002 0.000 2.262 423 K HA 0.268 4.558 4.320 -0.049 0.000 0.282 423 K C -0.885 175.617 176.600 -0.163 0.000 1.066 423 K CA -0.129 56.016 56.287 -0.236 0.000 0.901 423 K CB 0.458 32.691 32.500 -0.445 0.000 1.089 423 K HN 0.420 nan 8.250 nan 0.000 0.476 424 S N 3.947 119.550 115.700 -0.163 0.000 2.566 424 S HA 0.235 4.676 4.470 -0.049 0.000 0.273 424 S C -1.025 173.501 174.600 -0.124 0.000 1.157 424 S CA -0.674 57.459 58.200 -0.113 0.000 0.938 424 S CB 0.645 63.803 63.200 -0.070 0.000 1.087 424 S HN 0.867 nan 8.310 nan 0.000 0.474 425 N N 2.495 121.130 118.700 -0.108 0.000 2.727 425 N HA -0.199 4.512 4.740 -0.049 0.000 0.249 425 N C 0.782 176.220 175.510 -0.120 0.000 1.048 425 N CA 1.636 54.625 53.050 -0.102 0.000 0.714 425 N CB -1.407 37.023 38.487 -0.095 0.000 0.959 425 N HN 1.580 nan 8.380 nan 0.000 0.544 426 G N -2.519 106.200 108.800 -0.136 0.000 2.176 426 G HA2 -0.028 3.903 3.960 -0.049 0.000 0.253 426 G HA3 -0.028 3.903 3.960 -0.049 0.000 0.253 426 G C 0.050 174.871 174.900 -0.132 0.000 0.979 426 G CA 0.649 45.674 45.100 -0.125 0.000 0.641 426 G HN 1.273 nan 8.290 nan 0.000 0.530 427 A N -0.740 121.976 122.820 -0.174 0.000 2.498 427 A HA 0.830 5.121 4.320 -0.049 0.000 0.298 427 A C -0.668 176.813 177.584 -0.172 0.000 1.075 427 A CA -0.803 51.178 52.037 -0.093 0.000 0.714 427 A CB 1.012 19.995 19.000 -0.028 0.000 1.299 427 A HN 0.690 nan 8.150 nan 0.000 0.407 428 F N 1.928 121.919 119.950 0.069 0.000 2.420 428 F HA 0.597 5.094 4.527 -0.049 0.000 0.352 428 F C 1.281 177.155 175.800 0.123 0.000 1.108 428 F CA 0.361 58.412 58.000 0.084 0.000 1.162 428 F CB 1.106 40.164 39.000 0.096 0.000 1.118 428 F HN 0.680 nan 8.300 nan 0.000 0.510 429 R N 1.858 122.536 120.500 0.297 0.000 2.707 429 R HA 0.859 5.170 4.340 -0.049 0.000 0.272 429 R C -1.894 174.528 176.300 0.203 0.000 1.011 429 R CA -1.263 54.994 56.100 0.262 0.000 0.893 429 R CB 2.280 32.686 30.300 0.177 0.000 1.233 429 R HN 0.494 nan 8.270 nan 0.000 0.464 430 K N 0.392 120.913 120.400 0.202 0.000 2.568 430 K HA 0.386 4.677 4.320 -0.049 0.000 0.273 430 K C -1.650 174.917 176.600 -0.054 0.000 0.951 430 K CA -0.378 55.917 56.287 0.013 0.000 0.854 430 K CB 2.659 35.111 32.500 -0.079 0.000 1.424 430 K HN 0.710 nan 8.250 nan 0.000 0.427 431 T N 2.587 116.993 114.554 -0.247 0.000 2.895 431 T HA 0.721 5.042 4.350 -0.049 0.000 0.283 431 T C -1.010 173.423 174.700 -0.446 0.000 1.014 431 T CA -0.287 61.710 62.100 -0.171 0.000 1.037 431 T CB 0.267 69.088 68.868 -0.079 0.000 1.006 431 T HN 0.293 nan 8.240 nan 0.000 0.468 432 F N 0.944 120.857 119.950 -0.061 0.000 2.613 432 F HA 0.423 4.928 4.527 -0.036 0.000 0.314 432 F C 0.469 176.174 175.800 -0.158 0.000 1.075 432 F CA -1.381 56.568 58.000 -0.086 0.000 0.945 432 F CB 1.325 40.256 39.000 -0.115 0.000 1.310 432 F HN 0.334 nan 8.300 nan 0.000 0.467 433 N N 1.361 120.090 118.700 0.048 0.000 2.492 433 N HA 0.573 5.283 4.740 -0.049 0.000 0.260 433 N C -0.538 174.909 175.510 -0.104 0.000 1.215 433 N CA 0.193 53.226 53.050 -0.028 0.000 0.923 433 N CB 1.253 39.724 38.487 -0.027 0.000 1.092 433 N HN 0.796 nan 8.380 nan 0.000 0.448 434 A N 0.822 123.584 122.820 -0.098 0.000 2.564 434 A HA 0.609 4.899 4.320 -0.049 0.000 0.291 434 A C -1.460 176.250 177.584 0.210 0.000 1.102 434 A CA -0.634 51.330 52.037 -0.123 0.000 0.660 434 A CB 1.071 19.651 19.000 -0.700 0.000 1.283 434 A HN 0.284 nan 8.150 nan 0.000 0.430 435 V N 1.440 121.613 119.914 0.432 0.000 2.444 435 V HA 0.352 4.442 4.120 -0.049 0.000 0.294 435 V C 0.037 176.409 176.094 0.464 0.000 1.022 435 V CA -0.453 62.073 62.300 0.377 0.000 0.850 435 V CB 1.401 33.366 31.823 0.236 0.000 0.992 435 V HN 0.793 nan 8.190 nan 0.000 0.426 436 L N 4.335 125.680 121.223 0.204 0.000 2.559 436 L HA 0.248 4.558 4.340 -0.049 0.000 0.282 436 L C 1.489 178.350 176.870 -0.015 0.000 1.232 436 L CA 1.820 56.551 54.840 -0.180 0.000 0.885 436 L CB 0.470 42.389 42.059 -0.233 0.000 1.131 436 L HN 1.061 nan 8.230 nan 0.000 0.498 437 G N 1.979 110.764 108.800 -0.025 0.000 2.217 437 G HA2 -0.209 3.722 3.960 -0.049 0.000 0.246 437 G HA3 -0.209 3.722 3.960 -0.049 0.000 0.246 437 G C 0.330 175.254 174.900 0.040 0.000 0.990 437 G CA -0.336 44.772 45.100 0.013 0.000 0.627 437 G HN 0.530 nan 8.290 nan 0.000 0.522 438 Q N 1.035 120.894 119.800 0.098 0.000 2.256 438 Q HA 0.462 4.773 4.340 -0.049 0.000 0.232 438 Q C -0.503 175.400 176.000 -0.163 0.000 0.965 438 Q CA -0.163 55.601 55.803 -0.065 0.000 0.908 438 Q CB 0.844 29.498 28.738 -0.140 0.000 1.209 438 Q HN 0.420 nan 8.270 nan 0.000 0.489 439 D N 0.710 120.897 120.400 -0.354 0.000 2.175 439 D HA 0.427 5.037 4.640 -0.049 0.000 0.248 439 D C -0.722 175.213 176.300 -0.609 0.000 1.047 439 D CA 0.032 53.852 54.000 -0.300 0.000 0.883 439 D CB 0.729 41.423 40.800 -0.178 0.000 1.180 439 D HN 0.270 nan 8.370 nan 0.000 0.438 440 Y N -0.182 120.055 120.300 -0.105 0.000 2.534 440 Y HA 0.235 4.778 4.550 -0.012 0.000 0.345 440 Y C 0.344 176.167 175.900 -0.129 0.000 1.031 440 Y CA -1.072 56.947 58.100 -0.135 0.000 1.022 440 Y CB 2.120 40.455 38.460 -0.210 0.000 1.292 440 Y HN 0.030 nan 8.280 nan 0.000 0.459 441 K N 3.811 124.238 120.400 0.045 0.000 2.276 441 K HA 0.474 4.764 4.320 -0.049 0.000 0.285 441 K C -1.302 175.293 176.600 -0.008 0.000 1.062 441 K CA -0.226 56.067 56.287 0.009 0.000 0.918 441 K CB 0.354 32.863 32.500 0.016 0.000 1.055 441 K HN 0.671 nan 8.250 nan 0.000 0.477 442 L N 3.481 124.679 121.223 -0.042 0.000 2.334 442 L HA 0.373 4.683 4.340 -0.049 0.000 0.277 442 L C -0.034 176.978 176.870 0.237 0.000 1.075 442 L CA -0.586 54.250 54.840 -0.006 0.000 0.804 442 L CB 1.657 43.584 42.059 -0.221 0.000 1.174 442 L HN 0.671 nan 8.230 nan 0.000 0.438 443 T N 1.990 116.741 114.554 0.328 0.000 2.912 443 T HA 0.495 4.816 4.350 -0.049 0.000 0.299 443 T C -1.225 173.715 174.700 0.399 0.000 1.052 443 T CA -0.406 61.918 62.100 0.373 0.000 0.996 443 T CB 1.899 70.865 68.868 0.164 0.000 1.070 443 T HN 0.264 nan 8.240 nan 0.000 0.465 444 F N 3.149 123.116 119.950 0.027 0.000 2.477 444 F HA 0.597 5.092 4.527 -0.052 0.000 0.335 444 F C -0.667 174.998 175.800 -0.226 0.000 1.130 444 F CA -1.004 56.891 58.000 -0.174 0.000 0.948 444 F CB 1.097 39.814 39.000 -0.473 0.000 1.154 444 F HN 0.327 nan 8.300 nan 0.000 0.439 445 K N 5.590 125.551 120.400 -0.732 0.000 2.292 445 K HA 0.750 5.041 4.320 -0.049 0.000 0.257 445 K C -1.648 174.342 176.600 -1.017 0.000 0.940 445 K CA -1.116 54.839 56.287 -0.553 0.000 0.811 445 K CB 2.849 35.338 32.500 -0.018 0.000 1.120 445 K HN 0.447 nan 8.250 nan 0.000 0.428 446 V N 1.779 121.016 119.914 -1.129 0.000 2.851 446 V HA 0.167 4.257 4.120 -0.049 0.000 0.307 446 V C -0.988 174.185 176.094 -1.534 0.000 1.129 446 V CA -0.744 60.646 62.300 -1.516 0.000 0.932 446 V CB 2.004 32.691 31.823 -1.894 0.000 1.024 446 V HN 0.798 nan 8.190 nan 0.000 0.426 447 E N 3.624 122.594 120.200 -2.050 0.000 2.384 447 E HA 0.250 4.571 4.350 -0.049 0.000 0.266 447 E C -1.223 174.911 176.600 -0.777 0.000 1.012 447 E CA 0.460 55.929 56.400 -1.551 0.000 0.901 447 E CB 1.329 29.993 29.700 -1.727 0.000 0.967 447 E HN 0.784 nan 8.360 nan 0.000 0.435 448 D N 1.304 121.428 120.400 -0.460 0.000 2.583 448 D HA 0.332 4.942 4.640 -0.049 0.000 0.248 448 D C -0.711 175.477 176.300 -0.186 0.000 1.209 448 D CA -0.255 53.589 54.000 -0.260 0.000 0.848 448 D CB 0.794 41.540 40.800 -0.091 0.000 1.431 448 D HN 0.402 nan 8.370 nan 0.000 0.436 449 R N 1.733 122.130 120.500 -0.172 0.000 3.774 449 R HA -0.211 4.099 4.340 -0.049 0.000 0.320 449 R C -0.425 175.929 176.300 0.090 0.000 1.175 449 R CA 0.559 56.663 56.100 0.006 0.000 0.849 449 R CB -3.010 27.313 30.300 0.039 0.000 1.365 449 R HN 0.786 nan 8.270 nan 0.000 0.502 450 Y N -0.970 119.324 120.300 -0.011 0.000 3.125 450 Y HA -0.219 4.303 4.550 -0.048 0.000 0.200 450 Y C 1.482 177.385 175.900 0.005 0.000 1.373 450 Y CA 2.090 60.188 58.100 -0.003 0.000 1.180 450 Y CB -1.864 36.599 38.460 0.005 0.000 1.381 450 Y HN 0.679 nan 8.280 nan 0.000 0.501 451 G N -1.313 107.521 108.800 0.056 0.000 2.176 451 G HA2 -0.281 3.649 3.960 -0.049 0.000 0.232 451 G HA3 -0.281 3.649 3.960 -0.049 0.000 0.232 451 G C 0.669 175.608 174.900 0.065 0.000 0.986 451 G CA 0.320 45.463 45.100 0.071 0.000 0.643 451 G HN 0.395 nan 8.290 nan 0.000 0.522 452 Q N 0.144 119.977 119.800 0.054 0.000 2.219 452 Q HA 0.463 4.774 4.340 -0.049 0.000 0.209 452 Q C 1.077 177.097 176.000 0.033 0.000 0.854 452 Q CA 0.958 56.791 55.803 0.050 0.000 0.960 452 Q CB 1.452 30.227 28.738 0.062 0.000 1.116 452 Q HN 1.195 nan 8.270 nan 0.000 0.500 453 G N 0.745 109.552 108.800 0.012 0.000 2.427 453 G HA2 0.463 4.394 3.960 -0.049 0.000 0.306 453 G HA3 0.463 4.394 3.960 -0.049 0.000 0.306 453 G C -1.769 173.102 174.900 -0.048 0.000 1.280 453 G CA -0.555 44.544 45.100 -0.002 0.000 0.837 453 G HN 0.083 nan 8.290 nan 0.000 0.482 454 Q N -1.661 118.098 119.800 -0.069 0.000 2.687 454 Q HA 0.691 5.002 4.340 -0.049 0.000 0.295 454 Q C -1.590 174.316 176.000 -0.156 0.000 0.920 454 Q CA -0.969 54.740 55.803 -0.156 0.000 0.766 454 Q CB 1.872 30.614 28.738 0.008 0.000 1.467 454 Q HN 0.646 nan 8.270 nan 0.000 0.415 455 Q N 0.934 120.561 119.800 -0.289 0.000 2.359 455 Q HA 0.690 5.000 4.340 -0.049 0.000 0.274 455 Q C -1.805 174.021 176.000 -0.291 0.000 1.074 455 Q CA -0.692 54.969 55.803 -0.236 0.000 0.810 455 Q CB 2.195 30.801 28.738 -0.220 0.000 1.342 455 Q HN 0.714 nan 8.270 nan 0.000 0.427 456 I N 4.296 124.770 120.570 -0.161 0.000 2.447 456 I HA 0.359 4.499 4.170 -0.049 0.000 0.287 456 I C -1.341 174.741 176.117 -0.059 0.000 1.023 456 I CA -0.862 60.355 61.300 -0.138 0.000 1.083 456 I CB 1.603 39.561 38.000 -0.070 0.000 1.245 456 I HN 0.465 nan 8.210 nan 0.000 0.434 457 L N 5.938 127.131 121.223 -0.051 0.000 2.346 457 L HA 0.568 4.879 4.340 -0.049 0.000 0.276 457 L C -0.695 176.331 176.870 0.260 0.000 1.006 457 L CA -0.374 54.512 54.840 0.076 0.000 0.817 457 L CB 1.475 43.518 42.059 -0.027 0.000 1.272 457 L HN 0.412 nan 8.230 nan 0.000 0.421 458 D N 2.568 123.167 120.400 0.332 0.000 2.619 458 D HA 0.661 5.271 4.640 -0.049 0.000 0.241 458 D C -0.698 175.782 176.300 0.300 0.000 1.087 458 D CA -0.542 53.661 54.000 0.338 0.000 0.851 458 D CB 2.777 43.673 40.800 0.161 0.000 1.474 458 D HN 0.535 nan 8.370 nan 0.000 0.478 459 R N 0.100 120.673 120.500 0.122 0.000 2.604 459 R HA 0.450 4.761 4.340 -0.049 0.000 0.270 459 R C -1.435 174.809 176.300 -0.094 0.000 1.052 459 R CA -0.808 55.267 56.100 -0.042 0.000 0.902 459 R CB 1.155 31.342 30.300 -0.188 0.000 1.233 459 R HN 0.163 nan 8.270 nan 0.000 0.455 460 N N 2.170 120.842 118.700 -0.047 0.000 2.479 460 N HA 0.446 5.157 4.740 -0.049 0.000 0.285 460 N C -0.594 174.892 175.510 -0.039 0.000 1.075 460 N CA -0.670 52.356 53.050 -0.040 0.000 0.967 460 N CB 1.289 39.764 38.487 -0.021 0.000 1.137 460 N HN 0.502 nan 8.380 nan 0.000 0.472 461 I N -2.073 118.475 120.570 -0.036 0.000 3.074 461 I HA 0.532 4.673 4.170 -0.049 0.000 0.310 461 I C -0.522 175.594 176.117 -0.003 0.000 1.153 461 I CA -0.675 60.622 61.300 -0.005 0.000 0.993 461 I CB 1.954 39.941 38.000 -0.022 0.000 1.237 461 I HN 0.177 nan 8.210 nan 0.000 0.443 462 T N 3.586 118.163 114.554 0.040 0.000 2.767 462 T HA 0.405 4.725 4.350 -0.049 0.000 0.284 462 T C -0.697 174.055 174.700 0.086 0.000 0.973 462 T CA 0.019 62.154 62.100 0.060 0.000 0.996 462 T CB 0.466 69.370 68.868 0.060 0.000 0.927 462 T HN 0.461 nan 8.240 nan 0.000 0.456 463 F N 5.454 125.360 119.950 -0.072 0.000 2.494 463 F HA 0.394 4.887 4.527 -0.056 0.000 0.369 463 F C 0.770 176.620 175.800 0.084 0.000 1.098 463 F CA -0.889 57.014 58.000 -0.162 0.000 1.154 463 F CB -0.567 38.416 39.000 -0.029 0.000 1.103 463 F HN 0.620 nan 8.300 nan 0.000 0.549 464 T N 0.714 115.409 114.554 0.235 0.000 2.807 464 T HA 0.352 4.673 4.350 -0.049 0.000 0.277 464 T C 0.833 175.596 174.700 0.106 0.000 1.006 464 T CA -0.025 62.118 62.100 0.072 0.000 1.006 464 T CB 1.241 70.224 68.868 0.192 0.000 1.274 464 T HN 0.486 nan 8.240 nan 0.000 0.569 465 T N -1.302 113.205 114.554 -0.077 0.000 3.252 465 T HA 0.107 4.428 4.350 -0.049 0.000 0.250 465 T C 0.793 175.451 174.700 -0.070 0.000 1.123 465 T CA -0.393 61.543 62.100 -0.275 0.000 1.006 465 T CB -0.877 67.697 68.868 -0.491 0.000 0.992 465 T HN 0.840 nan 8.240 nan 0.000 0.547 466 Q N 0.817 120.664 119.800 0.079 0.000 2.395 466 Q HA 0.382 4.693 4.340 -0.049 0.000 0.271 466 Q C -1.042 174.999 176.000 0.068 0.000 1.026 466 Q CA -0.467 55.343 55.803 0.011 0.000 0.900 466 Q CB 0.673 29.353 28.738 -0.097 0.000 1.266 466 Q HN 0.189 nan 8.270 nan 0.000 0.430 467 V N 3.054 122.990 119.914 0.037 0.000 2.525 467 V HA 0.187 4.277 4.120 -0.049 0.000 0.299 467 V C -0.177 175.931 176.094 0.025 0.000 1.034 467 V CA -0.714 61.630 62.300 0.073 0.000 0.863 467 V CB 1.378 33.266 31.823 0.108 0.000 0.999 467 V HN 1.123 nan 8.190 nan 0.000 0.423 468 c N 3.138 121.758 118.600 0.033 0.000 2.683 468 c HA 0.344 4.884 4.570 -0.049 0.000 0.491 468 c C 0.866 174.951 174.090 -0.009 0.000 1.342 468 c CA 0.090 56.434 56.329 0.025 0.000 2.476 468 c CB 0.145 42.699 42.510 0.074 0.000 3.150 468 c HN 0.885 nan 8.230 nan 0.000 0.551 469 N N 0.000 118.651 118.700 -0.081 0.000 1.763 469 N HA 0.000 4.711 4.740 -0.049 0.000 0.220 469 N CA 0.000 52.901 53.050 -0.248 0.000 0.885 469 N CB 0.000 38.122 38.487 -0.609 0.000 1.341 469 N HN 0.000 nan 8.380 nan 0.000 0.667