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 3i00_1_A DATA FIRST_RESID 370 DATA SEQUENCE KDEKDHLIER LYREISGLKA QLENMKTESQ RVVLQLKGHV SELEADLAEQ DATA SEQUENCE QHLRQQAADD CEFLRAELDE LRRQRE 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 370 K HA 0.000 nan 4.320 nan 0.000 0.000 370 K C 0.000 176.585 176.600 -0.025 0.000 0.000 370 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 370 K CB 0.000 32.493 32.500 -0.011 0.000 0.000 371 D N -0.018 120.369 120.400 -0.022 0.000 2.931 371 D HA 0.001 4.653 4.640 0.019 0.000 0.241 371 D C 1.331 177.602 176.300 -0.049 0.000 1.494 371 D CA 0.947 54.916 54.000 -0.051 0.000 1.260 371 D CB 0.653 41.438 40.800 -0.024 0.000 0.953 371 D HN 0.700 nan 8.370 nan 0.000 0.240 372 E N 1.263 121.479 120.200 0.027 0.000 2.399 372 E HA -0.293 4.069 4.350 0.019 0.000 0.231 372 E C 1.830 178.461 176.600 0.052 0.000 1.124 372 E CA 1.934 58.387 56.400 0.088 0.000 0.941 372 E CB -0.113 29.634 29.700 0.078 0.000 0.790 372 E HN 0.263 nan 8.360 nan 0.000 0.461 373 K N -0.176 120.229 120.400 0.009 0.000 2.044 373 K HA -0.193 4.139 4.320 0.019 0.000 0.210 373 K C 1.923 178.512 176.600 -0.019 0.000 1.049 373 K CA 1.445 57.730 56.287 -0.002 0.000 0.927 373 K CB -0.296 32.198 32.500 -0.011 0.000 0.713 373 K HN 0.240 nan 8.250 nan 0.000 0.443 374 D N 0.253 120.608 120.400 -0.075 0.000 2.149 374 D HA -0.176 4.476 4.640 0.019 0.000 0.194 374 D C 1.893 178.117 176.300 -0.126 0.000 1.001 374 D CA 1.291 55.210 54.000 -0.135 0.000 0.849 374 D CB -0.188 40.459 40.800 -0.254 0.000 0.939 374 D HN 0.342 nan 8.370 nan 0.000 0.449 375 H N -0.231 118.854 119.070 0.026 0.000 2.512 375 H HA 0.092 4.660 4.556 0.019 0.000 0.279 375 H C 2.229 177.571 175.328 0.024 0.000 0.999 375 H CA 0.043 56.107 56.048 0.026 0.000 1.283 375 H CB -0.002 29.770 29.762 0.018 0.000 1.421 375 H HN 0.167 nan 8.280 nan 0.000 0.554 376 L N 0.404 121.694 121.223 0.112 0.000 2.291 376 L HA -0.073 4.279 4.340 0.019 0.000 0.214 376 L C 1.936 178.823 176.870 0.029 0.000 1.120 376 L CA 0.541 55.414 54.840 0.056 0.000 0.799 376 L CB -0.099 41.975 42.059 0.026 0.000 0.925 376 L HN 0.173 nan 8.230 nan 0.000 0.446 377 I N -1.040 119.554 120.570 0.041 0.000 2.188 377 I HA -0.244 3.938 4.170 0.019 0.000 0.237 377 I C 1.812 177.989 176.117 0.100 0.000 1.073 377 I CA 0.890 62.203 61.300 0.021 0.000 1.359 377 I CB -0.026 38.001 38.000 0.046 0.000 1.083 377 I HN 0.282 nan 8.210 nan 0.000 0.412 378 E N -0.245 120.157 120.200 0.337 0.000 3.871 378 E HA -0.461 3.901 4.350 0.019 0.000 0.251 378 E C 1.836 178.531 176.600 0.158 0.000 1.260 378 E CA 2.387 58.913 56.400 0.211 0.000 2.039 378 E CB -1.018 28.779 29.700 0.160 0.000 1.794 378 E HN 0.520 nan 8.360 nan 0.000 0.307 379 R N 1.630 122.192 120.500 0.102 0.000 2.090 379 R HA 0.017 4.368 4.340 0.019 0.000 0.228 379 R C 2.656 178.982 176.300 0.043 0.000 1.110 379 R CA 1.818 57.959 56.100 0.068 0.000 0.973 379 R CB -0.426 29.903 30.300 0.048 0.000 0.869 379 R HN 0.339 nan 8.270 nan 0.000 0.440 380 L N -0.164 121.059 121.223 0.000 0.000 2.056 380 L HA -0.109 4.242 4.340 0.019 0.000 0.207 380 L C 2.269 179.110 176.870 -0.049 0.000 1.078 380 L CA 1.424 56.225 54.840 -0.066 0.000 0.749 380 L CB -0.525 41.441 42.059 -0.156 0.000 0.901 380 L HN 0.165 nan 8.230 nan 0.000 0.433 381 Y N -0.332 119.975 120.300 0.011 0.000 2.207 381 Y HA -0.293 4.268 4.550 0.019 0.000 0.287 381 Y C 2.912 178.818 175.900 0.009 0.000 1.156 381 Y CA 1.115 59.221 58.100 0.009 0.000 1.182 381 Y CB -0.126 38.339 38.460 0.009 0.000 0.979 381 Y HN 0.051 nan 8.280 nan 0.000 0.521 382 R N 0.334 120.938 120.500 0.173 0.000 2.081 382 R HA -0.208 4.144 4.340 0.019 0.000 0.235 382 R C 2.206 178.547 176.300 0.068 0.000 1.131 382 R CA 1.765 57.924 56.100 0.098 0.000 0.960 382 R CB -0.175 30.170 30.300 0.074 0.000 0.856 382 R HN 0.403 nan 8.270 nan 0.000 0.436 383 E N 0.204 120.436 120.200 0.052 0.000 2.047 383 E HA -0.185 4.176 4.350 0.019 0.000 0.191 383 E C 1.968 178.587 176.600 0.031 0.000 0.987 383 E CA 1.223 57.641 56.400 0.029 0.000 0.799 383 E CB -0.037 29.668 29.700 0.010 0.000 0.752 383 E HN 0.300 nan 8.360 nan 0.000 0.449 384 I N 0.571 121.164 120.570 0.039 0.000 2.151 384 I HA -0.322 3.860 4.170 0.019 0.000 0.243 384 I C 2.521 178.672 176.117 0.057 0.000 1.080 384 I CA 1.033 62.361 61.300 0.047 0.000 1.339 384 I CB -0.166 37.873 38.000 0.065 0.000 1.039 384 I HN 0.067 nan 8.210 nan 0.000 0.409 385 S N 0.362 116.106 115.700 0.073 0.000 2.368 385 S HA -0.137 4.344 4.470 0.019 0.000 0.225 385 S C 2.098 176.719 174.600 0.036 0.000 1.030 385 S CA 1.357 59.590 58.200 0.055 0.000 0.999 385 S CB -0.680 62.553 63.200 0.055 0.000 0.844 385 S HN 0.668 nan 8.310 nan 0.000 0.459 386 G N 1.522 110.342 108.800 0.033 0.000 2.421 386 G HA2 -0.153 3.818 3.960 0.019 0.000 0.216 386 G HA3 -0.153 3.818 3.960 0.019 0.000 0.216 386 G C 1.340 176.251 174.900 0.019 0.000 1.171 386 G CA 0.704 45.818 45.100 0.023 0.000 0.775 386 G HN 0.440 nan 8.290 nan 0.000 0.543 387 L N -0.126 121.109 121.223 0.020 0.000 2.027 387 L HA -0.013 4.339 4.340 0.019 0.000 0.206 387 L C 2.960 179.839 176.870 0.016 0.000 1.074 387 L CA 1.302 56.151 54.840 0.015 0.000 0.745 387 L CB -0.302 41.764 42.059 0.013 0.000 0.898 387 L HN 0.152 nan 8.230 nan 0.000 0.433 388 K N 0.232 120.645 120.400 0.020 0.000 2.097 388 K HA -0.139 4.193 4.320 0.019 0.000 0.206 388 K C 2.217 178.826 176.600 0.016 0.000 1.049 388 K CA 1.365 57.664 56.287 0.019 0.000 0.933 388 K CB -0.331 32.184 32.500 0.025 0.000 0.717 388 K HN 0.283 nan 8.250 nan 0.000 0.442 389 A N 1.162 123.991 122.820 0.016 0.000 1.933 389 A HA -0.229 4.102 4.320 0.019 0.000 0.218 389 A C 2.120 179.710 177.584 0.010 0.000 1.175 389 A CA 1.324 53.368 52.037 0.013 0.000 0.628 389 A CB -0.382 18.625 19.000 0.013 0.000 0.814 389 A HN 0.308 nan 8.150 nan 0.000 0.444 390 Q N -0.706 119.100 119.800 0.010 0.000 2.046 390 Q HA -0.066 4.286 4.340 0.019 0.000 0.200 390 Q C 2.113 178.118 176.000 0.008 0.000 0.975 390 Q CA 1.096 56.904 55.803 0.008 0.000 0.836 390 Q CB -0.178 28.565 28.738 0.008 0.000 0.896 390 Q HN 0.699 nan 8.270 nan 0.000 0.428 391 L N 0.738 121.966 121.223 0.008 0.000 1.989 391 L HA -0.243 4.109 4.340 0.019 0.000 0.211 391 L C 2.469 179.343 176.870 0.007 0.000 1.071 391 L CA 1.242 56.086 54.840 0.008 0.000 0.749 391 L CB -0.337 41.727 42.059 0.008 0.000 0.890 391 L HN 0.258 nan 8.230 nan 0.000 0.431 392 E N 0.048 120.253 120.200 0.008 0.000 2.085 392 E HA -0.225 4.137 4.350 0.019 0.000 0.194 392 E C 1.848 178.452 176.600 0.006 0.000 0.994 392 E CA 1.381 57.785 56.400 0.007 0.000 0.801 392 E CB -0.453 29.251 29.700 0.007 0.000 0.743 392 E HN 0.604 nan 8.360 nan 0.000 0.453 393 N N 0.065 118.768 118.700 0.006 0.000 2.058 393 N HA -0.125 4.626 4.740 0.019 0.000 0.191 393 N C 2.010 177.523 175.510 0.005 0.000 1.037 393 N CA 1.168 54.221 53.050 0.005 0.000 0.848 393 N CB -0.136 38.354 38.487 0.005 0.000 1.021 393 N HN 0.103 nan 8.380 nan 0.000 0.422 394 M N 1.476 121.079 119.600 0.005 0.000 2.086 394 M HA -0.191 4.301 4.480 0.019 0.000 0.261 394 M C 2.146 178.449 176.300 0.005 0.000 1.067 394 M CA 1.563 56.866 55.300 0.005 0.000 1.116 394 M CB 0.013 32.616 32.600 0.005 0.000 1.348 394 M HN -0.062 nan 8.290 nan 0.000 0.407 395 K N -0.592 119.811 120.400 0.005 0.000 2.020 395 K HA -0.182 4.150 4.320 0.019 0.000 0.212 395 K C 1.640 178.243 176.600 0.005 0.000 1.050 395 K CA 2.473 58.763 56.287 0.005 0.000 0.929 395 K CB -0.293 32.210 32.500 0.005 0.000 0.714 395 K HN 0.359 nan 8.250 nan 0.000 0.443 396 T N 0.139 114.695 114.554 0.004 0.000 2.812 396 T HA -0.116 4.245 4.350 0.019 0.000 0.264 396 T C 1.583 176.285 174.700 0.004 0.000 1.042 396 T CA 1.560 63.662 62.100 0.004 0.000 1.140 396 T CB -0.188 68.683 68.868 0.004 0.000 0.870 396 T HN 0.370 nan 8.240 nan 0.000 0.445 397 E N 1.207 121.409 120.200 0.004 0.000 2.107 397 E HA -0.047 4.314 4.350 0.019 0.000 0.191 397 E C 2.353 178.955 176.600 0.004 0.000 0.982 397 E CA 1.338 57.740 56.400 0.003 0.000 0.809 397 E CB -0.588 29.114 29.700 0.003 0.000 0.756 397 E HN 0.295 nan 8.360 nan 0.000 0.459 398 S N -0.539 115.163 115.700 0.005 0.000 2.356 398 S HA -0.214 4.268 4.470 0.019 0.000 0.223 398 S C 2.031 176.635 174.600 0.006 0.000 1.032 398 S CA 1.487 59.690 58.200 0.006 0.000 1.005 398 S CB -0.337 62.866 63.200 0.005 0.000 0.867 398 S HN 0.388 nan 8.310 nan 0.000 0.449 399 Q N 0.378 120.181 119.800 0.006 0.000 2.124 399 Q HA -0.124 4.228 4.340 0.019 0.000 0.202 399 Q C 2.471 178.475 176.000 0.006 0.000 0.977 399 Q CA 1.121 56.927 55.803 0.006 0.000 0.850 399 Q CB -0.181 28.560 28.738 0.005 0.000 0.901 399 Q HN 0.538 nan 8.270 nan 0.000 0.429 400 R N -0.342 120.161 120.500 0.005 0.000 2.062 400 R HA -0.115 4.237 4.340 0.019 0.000 0.231 400 R C 2.233 178.537 176.300 0.006 0.000 1.136 400 R CA 1.358 57.461 56.100 0.005 0.000 0.948 400 R CB -0.153 30.148 30.300 0.003 0.000 0.845 400 R HN 0.110 nan 8.270 nan 0.000 0.430 401 V N 0.452 120.370 119.914 0.006 0.000 2.332 401 V HA -0.222 3.909 4.120 0.019 0.000 0.248 401 V C 2.374 178.477 176.094 0.014 0.000 1.055 401 V CA 1.562 63.867 62.300 0.009 0.000 1.038 401 V CB -0.210 31.617 31.823 0.008 0.000 0.651 401 V HN 0.199 nan 8.190 nan 0.000 0.450 402 V N -0.493 119.428 119.914 0.013 0.000 2.358 402 V HA -0.228 3.903 4.120 0.019 0.000 0.246 402 V C 2.238 178.343 176.094 0.018 0.000 1.047 402 V CA 1.865 64.174 62.300 0.015 0.000 1.035 402 V CB -0.399 31.431 31.823 0.011 0.000 0.658 402 V HN 0.442 nan 8.190 nan 0.000 0.452 403 L N 0.104 121.336 121.223 0.015 0.000 2.109 403 L HA -0.194 4.158 4.340 0.019 0.000 0.207 403 L C 2.688 179.571 176.870 0.021 0.000 1.086 403 L CA 1.718 56.567 54.840 0.016 0.000 0.760 403 L CB -0.475 41.590 42.059 0.011 0.000 0.910 403 L HN 0.505 nan 8.230 nan 0.000 0.437 404 Q N 0.142 119.954 119.800 0.020 0.000 2.172 404 Q HA -0.148 4.204 4.340 0.019 0.000 0.200 404 Q C 1.990 178.021 176.000 0.052 0.000 0.964 404 Q CA 1.537 57.354 55.803 0.023 0.000 0.855 404 Q CB -0.542 28.197 28.738 0.003 0.000 0.918 404 Q HN 0.408 nan 8.270 nan 0.000 0.444 405 L N 0.199 121.454 121.223 0.054 0.000 2.056 405 L HA -0.116 4.236 4.340 0.019 0.000 0.207 405 L C 2.414 179.331 176.870 0.079 0.000 1.078 405 L CA 1.611 56.501 54.840 0.083 0.000 0.749 405 L CB -0.305 41.789 42.059 0.058 0.000 0.901 405 L HN 0.225 nan 8.230 nan 0.000 0.433 406 K N -0.263 120.166 120.400 0.048 0.000 2.032 406 K HA -0.158 4.174 4.320 0.019 0.000 0.209 406 K C 2.097 178.724 176.600 0.044 0.000 1.048 406 K CA 1.401 57.709 56.287 0.034 0.000 0.927 406 K CB -0.602 31.911 32.500 0.022 0.000 0.712 406 K HN 0.415 nan 8.250 nan 0.000 0.441 407 G N 0.690 109.522 108.800 0.053 0.000 2.440 407 G HA2 -0.324 3.648 3.960 0.019 0.000 0.218 407 G HA3 -0.324 3.648 3.960 0.019 0.000 0.218 407 G C 1.355 176.319 174.900 0.107 0.000 1.154 407 G CA 1.337 46.473 45.100 0.060 0.000 0.767 407 G HN 0.322 nan 8.290 nan 0.000 0.552 408 H N 0.561 119.632 119.070 0.001 0.000 2.321 408 H HA -0.073 4.495 4.556 0.020 0.000 0.300 408 H C 2.721 178.049 175.328 0.001 0.000 1.087 408 H CA 1.822 57.870 56.048 0.001 0.000 1.319 408 H CB -0.571 29.192 29.762 0.001 0.000 1.379 408 H HN 0.206 nan 8.280 nan 0.000 0.501 409 V N -0.983 118.912 119.914 -0.032 0.000 2.427 409 V HA -0.169 3.963 4.120 0.019 0.000 0.248 409 V C 2.363 178.426 176.094 -0.051 0.000 1.051 409 V CA 2.436 64.674 62.300 -0.104 0.000 1.048 409 V CB -0.927 30.856 31.823 -0.066 0.000 0.666 409 V HN 0.448 nan 8.190 nan 0.000 0.456 410 S N -0.288 115.408 115.700 -0.007 0.000 2.382 410 S HA -0.253 4.229 4.470 0.019 0.000 0.228 410 S C 2.019 176.622 174.600 0.005 0.000 1.027 410 S CA 2.005 60.205 58.200 0.001 0.000 0.991 410 S CB -0.435 62.773 63.200 0.012 0.000 0.823 410 S HN 0.838 nan 8.310 nan 0.000 0.469 411 E N 0.362 120.578 120.200 0.027 0.000 2.072 411 E HA -0.027 4.334 4.350 0.019 0.000 0.191 411 E C 2.024 178.633 176.600 0.016 0.000 0.985 411 E CA 1.095 57.521 56.400 0.044 0.000 0.801 411 E CB -0.157 29.609 29.700 0.110 0.000 0.750 411 E HN 0.506 nan 8.360 nan 0.000 0.452 412 L N 0.899 122.103 121.223 -0.031 0.000 2.083 412 L HA -0.179 4.173 4.340 0.019 0.000 0.209 412 L C 2.374 179.220 176.870 -0.040 0.000 1.083 412 L CA 0.941 55.742 54.840 -0.065 0.000 0.752 412 L CB -0.405 41.551 42.059 -0.171 0.000 0.899 412 L HN 0.170 nan 8.230 nan 0.000 0.433 413 E N 0.329 120.508 120.200 -0.034 0.000 2.077 413 E HA -0.194 4.168 4.350 0.019 0.000 0.193 413 E C 2.306 178.899 176.600 -0.012 0.000 0.989 413 E CA 1.366 57.753 56.400 -0.022 0.000 0.800 413 E CB -0.085 29.603 29.700 -0.020 0.000 0.746 413 E HN 0.497 nan 8.360 nan 0.000 0.452 414 A N 1.742 124.557 122.820 -0.007 0.000 1.930 414 A HA -0.173 4.159 4.320 0.019 0.000 0.217 414 A C 1.822 179.407 177.584 0.002 0.000 1.175 414 A CA 1.464 53.499 52.037 -0.003 0.000 0.627 414 A CB -0.234 18.766 19.000 0.001 0.000 0.815 414 A HN 0.052 nan 8.150 nan 0.000 0.443 415 D N -0.087 120.316 120.400 0.005 0.000 2.117 415 D HA -0.120 4.532 4.640 0.019 0.000 0.197 415 D C 1.961 178.267 176.300 0.011 0.000 0.987 415 D CA 0.781 54.787 54.000 0.011 0.000 0.829 415 D CB -0.337 40.471 40.800 0.013 0.000 0.961 415 D HN 0.378 nan 8.370 nan 0.000 0.460 416 L N 0.720 121.944 121.223 0.003 0.000 1.989 416 L HA -0.237 4.114 4.340 0.019 0.000 0.211 416 L C 2.389 179.268 176.870 0.015 0.000 1.071 416 L CA 1.554 56.396 54.840 0.005 0.000 0.749 416 L CB -0.370 41.686 42.059 -0.005 0.000 0.890 416 L HN -0.021 nan 8.230 nan 0.000 0.431 417 A N -0.637 122.189 122.820 0.010 0.000 1.892 417 A HA -0.314 4.018 4.320 0.019 0.000 0.218 417 A C 2.160 179.766 177.584 0.038 0.000 1.188 417 A CA 2.089 54.134 52.037 0.014 0.000 0.631 417 A CB -0.724 18.271 19.000 -0.007 0.000 0.822 417 A HN 0.575 nan 8.150 nan 0.000 0.447 418 E N -0.845 119.376 120.200 0.034 0.000 2.033 418 E HA -0.270 4.092 4.350 0.019 0.000 0.199 418 E C 2.237 178.889 176.600 0.087 0.000 1.011 418 E CA 1.601 58.040 56.400 0.065 0.000 0.815 418 E CB -0.174 29.550 29.700 0.041 0.000 0.755 418 E HN 0.593 nan 8.360 nan 0.000 0.451 419 Q N 0.105 119.936 119.800 0.051 0.000 2.124 419 Q HA -0.196 4.156 4.340 0.019 0.000 0.202 419 Q C 2.135 178.160 176.000 0.042 0.000 0.977 419 Q CA 1.389 57.216 55.803 0.039 0.000 0.850 419 Q CB -0.235 28.516 28.738 0.023 0.000 0.901 419 Q HN 0.469 nan 8.270 nan 0.000 0.429 420 Q N -0.829 119.002 119.800 0.052 0.000 2.079 420 Q HA -0.190 4.162 4.340 0.019 0.000 0.200 420 Q C 1.991 178.041 176.000 0.083 0.000 0.974 420 Q CA 1.287 57.121 55.803 0.052 0.000 0.840 420 Q CB -0.201 28.565 28.738 0.047 0.000 0.898 420 Q HN 0.451 nan 8.270 nan 0.000 0.430 421 H N 0.952 120.021 119.070 -0.002 0.000 2.253 421 H HA -0.118 4.440 4.556 0.003 0.000 0.296 421 H C 1.867 177.193 175.328 -0.002 0.000 1.074 421 H CA 1.811 57.857 56.048 -0.002 0.000 1.263 421 H CB -0.380 29.380 29.762 -0.003 0.000 1.363 421 H HN 0.106 nan 8.280 nan 0.000 0.489 422 L N -0.197 121.019 121.223 -0.010 0.000 2.043 422 L HA -0.233 4.119 4.340 0.019 0.000 0.212 422 L C 2.905 179.729 176.870 -0.076 0.000 1.075 422 L CA 1.614 56.409 54.840 -0.075 0.000 0.752 422 L CB -0.454 41.601 42.059 -0.007 0.000 0.891 422 L HN 0.287 nan 8.230 nan 0.000 0.432 423 R N 0.050 120.530 120.500 -0.034 0.000 2.075 423 R HA -0.182 4.170 4.340 0.019 0.000 0.232 423 R C 2.227 178.506 176.300 -0.036 0.000 1.126 423 R CA 1.518 57.603 56.100 -0.025 0.000 0.963 423 R CB -0.226 30.072 30.300 -0.004 0.000 0.858 423 R HN 0.290 nan 8.270 nan 0.000 0.435 424 Q N 0.923 120.698 119.800 -0.042 0.000 2.096 424 Q HA -0.155 4.197 4.340 0.019 0.000 0.204 424 Q C 1.975 177.931 176.000 -0.074 0.000 0.982 424 Q CA 1.871 57.649 55.803 -0.042 0.000 0.850 424 Q CB -0.111 28.616 28.738 -0.019 0.000 0.901 424 Q HN 0.393 nan 8.270 nan 0.000 0.422 425 Q N -1.118 118.596 119.800 -0.143 0.000 2.079 425 Q HA -0.086 4.266 4.340 0.019 0.000 0.200 425 Q C 1.986 177.937 176.000 -0.082 0.000 0.974 425 Q CA 1.312 57.028 55.803 -0.146 0.000 0.840 425 Q CB -0.230 28.370 28.738 -0.230 0.000 0.898 425 Q HN 0.506 nan 8.270 nan 0.000 0.430 426 A N 0.846 123.627 122.820 -0.066 0.000 1.902 426 A HA -0.144 4.187 4.320 0.019 0.000 0.217 426 A C 2.234 179.809 177.584 -0.015 0.000 1.181 426 A CA 1.653 53.669 52.037 -0.035 0.000 0.623 426 A CB -0.750 18.233 19.000 -0.028 0.000 0.818 426 A HN 0.417 nan 8.150 nan 0.000 0.443 427 A N 0.047 122.859 122.820 -0.013 0.000 1.898 427 A HA -0.136 4.196 4.320 0.019 0.000 0.216 427 A C 1.711 179.305 177.584 0.015 0.000 1.181 427 A CA 1.744 53.782 52.037 0.002 0.000 0.620 427 A CB -0.517 18.483 19.000 0.001 0.000 0.819 427 A HN 0.457 nan 8.150 nan 0.000 0.442 428 D N 0.434 120.840 120.400 0.010 0.000 2.178 428 D HA -0.119 4.532 4.640 0.019 0.000 0.201 428 D C 1.223 177.562 176.300 0.065 0.000 0.980 428 D CA 1.259 55.279 54.000 0.032 0.000 0.842 428 D CB -0.421 40.385 40.800 0.010 0.000 0.948 428 D HN 0.361 nan 8.370 nan 0.000 0.472 429 D N 0.138 120.558 120.400 0.034 0.000 2.104 429 D HA -0.121 4.530 4.640 0.019 0.000 0.194 429 D C 2.238 178.606 176.300 0.113 0.000 0.994 429 D CA 0.761 54.793 54.000 0.054 0.000 0.830 429 D CB -0.508 40.297 40.800 0.008 0.000 0.959 429 D HN 0.233 nan 8.370 nan 0.000 0.452 430 C N 0.872 120.214 119.300 0.069 0.000 2.429 430 C HA -0.072 4.400 4.460 0.019 0.000 0.277 430 C C 2.554 177.582 174.990 0.065 0.000 1.262 430 C CA 0.246 59.300 59.018 0.060 0.000 1.733 430 C CB -0.903 26.856 27.740 0.032 0.000 2.010 430 C HN 0.410 nan 8.230 nan 0.000 0.483 431 E N 0.189 120.431 120.200 0.070 0.000 2.058 431 E HA -0.235 4.127 4.350 0.019 0.000 0.194 431 E C 1.843 178.483 176.600 0.067 0.000 0.997 431 E CA 1.390 57.824 56.400 0.057 0.000 0.801 431 E CB -0.347 29.389 29.700 0.059 0.000 0.746 431 E HN 0.717 nan 8.360 nan 0.000 0.450 432 F N 1.093 121.038 119.950 -0.008 0.000 2.095 432 F HA -0.236 4.300 4.527 0.016 0.000 0.298 432 F C 1.972 177.769 175.800 -0.006 0.000 1.104 432 F CA 1.034 59.029 58.000 -0.007 0.000 1.232 432 F CB -0.017 38.978 39.000 -0.008 0.000 0.987 432 F HN -0.004 nan 8.300 nan 0.000 0.475 433 L N 0.482 121.779 121.223 0.124 0.000 2.093 433 L HA -0.138 4.214 4.340 0.019 0.000 0.208 433 L C 2.536 179.377 176.870 -0.049 0.000 1.085 433 L CA 1.517 56.380 54.840 0.040 0.000 0.755 433 L CB -1.255 40.856 42.059 0.087 0.000 0.904 433 L HN 0.123 nan 8.230 nan 0.000 0.435 434 R N -0.880 119.597 120.500 -0.038 0.000 2.073 434 R HA -0.172 4.180 4.340 0.019 0.000 0.234 434 R C 2.205 178.450 176.300 -0.091 0.000 1.134 434 R CA 1.508 57.580 56.100 -0.048 0.000 0.952 434 R CB -0.203 30.082 30.300 -0.026 0.000 0.850 434 R HN 0.371 nan 8.270 nan 0.000 0.433 435 A N 0.626 123.358 122.820 -0.145 0.000 1.902 435 A HA -0.222 4.109 4.320 0.019 0.000 0.217 435 A C 2.000 179.451 177.584 -0.222 0.000 1.181 435 A CA 1.659 53.583 52.037 -0.187 0.000 0.623 435 A CB -0.592 18.266 19.000 -0.238 0.000 0.818 435 A HN 0.555 nan 8.150 nan 0.000 0.443 436 E N -0.709 119.306 120.200 -0.308 0.000 2.118 436 E HA -0.209 4.153 4.350 0.019 0.000 0.195 436 E C 1.852 178.381 176.600 -0.118 0.000 0.992 436 E CA 1.347 57.604 56.400 -0.238 0.000 0.804 436 E CB -0.152 29.403 29.700 -0.241 0.000 0.741 436 E HN 0.469 nan 8.360 nan 0.000 0.458 437 L N 1.320 122.489 121.223 -0.091 0.000 2.072 437 L HA -0.124 4.227 4.340 0.019 0.000 0.205 437 L C 1.533 178.372 176.870 -0.051 0.000 1.079 437 L CA 1.843 56.651 54.840 -0.054 0.000 0.752 437 L CB -0.333 41.703 42.059 -0.037 0.000 0.906 437 L HN 0.040 nan 8.230 nan 0.000 0.436 438 D N -0.498 119.866 120.400 -0.062 0.000 2.117 438 D HA -0.218 4.433 4.640 0.019 0.000 0.197 438 D C 1.999 178.269 176.300 -0.050 0.000 0.987 438 D CA 1.349 55.319 54.000 -0.051 0.000 0.829 438 D CB 0.053 40.820 40.800 -0.054 0.000 0.961 438 D HN 0.454 nan 8.370 nan 0.000 0.460 439 E N 1.147 121.307 120.200 -0.066 0.000 2.031 439 E HA -0.136 4.226 4.350 0.019 0.000 0.193 439 E C 2.153 178.727 176.600 -0.043 0.000 0.994 439 E CA 0.578 56.943 56.400 -0.059 0.000 0.800 439 E CB -0.519 29.133 29.700 -0.080 0.000 0.752 439 E HN 0.147 nan 8.360 nan 0.000 0.447 440 L N 1.171 122.368 121.223 -0.043 0.000 2.012 440 L HA -0.228 4.124 4.340 0.019 0.000 0.210 440 L C 2.506 179.362 176.870 -0.023 0.000 1.073 440 L CA 2.532 57.355 54.840 -0.029 0.000 0.748 440 L CB -0.611 41.433 42.059 -0.026 0.000 0.891 440 L HN 0.343 nan 8.230 nan 0.000 0.431 441 R N -0.531 119.954 120.500 -0.024 0.000 2.148 441 R HA -0.150 4.202 4.340 0.019 0.000 0.223 441 R C 1.949 178.238 176.300 -0.018 0.000 1.088 441 R CA 0.821 56.910 56.100 -0.019 0.000 0.985 441 R CB -0.517 29.772 30.300 -0.018 0.000 0.880 441 R HN 0.320 nan 8.270 nan 0.000 0.451 442 R N 0.987 121.474 120.500 -0.021 0.000 2.323 442 R HA 0.024 4.376 4.340 0.019 0.000 0.198 442 R C 1.260 177.550 176.300 -0.016 0.000 0.988 442 R CA 0.636 56.725 56.100 -0.019 0.000 1.041 442 R CB 0.127 30.413 30.300 -0.023 0.000 0.926 442 R HN 0.418 nan 8.270 nan 0.000 0.476 443 Q N -0.203 119.587 119.800 -0.016 0.000 2.322 443 Q HA 0.110 4.462 4.340 0.019 0.000 0.203 443 Q C 0.512 176.506 176.000 -0.010 0.000 0.923 443 Q CA 0.333 56.129 55.803 -0.013 0.000 0.949 443 Q CB 0.702 29.432 28.738 -0.013 0.000 1.039 443 Q HN 0.040 nan 8.270 nan 0.000 0.496 444 R N -0.368 120.126 120.500 -0.010 0.000 2.494 444 R HA 0.123 4.475 4.340 0.019 0.000 0.400 444 R C -0.433 175.862 176.300 -0.008 0.000 0.856 444 R CA -0.007 56.088 56.100 -0.008 0.000 1.112 444 R CB 0.705 31.001 30.300 -0.007 0.000 1.697 444 R HN 0.136 nan 8.270 nan 0.000 0.544 445 E N 0.000 120.194 120.200 -0.009 0.000 2.725 445 E HA 0.000 4.362 4.350 0.019 0.000 0.291 445 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 445 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440