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 2qa7_1_D DATA FIRST_RESID 371 DATA SEQUENCE DEKDHLIERL YREISGLKAQ LENMKTESQR VVLQLKGHVS ELEADLAEQQ DATA SEQUENCE HLRQQAADDC EFLRAELDEL 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 371 D HA 0.000 nan 4.640 nan 0.000 0.000 371 D C 0.000 176.244 176.300 -0.093 0.000 0.000 371 D CA 0.000 53.957 54.000 -0.071 0.000 0.000 371 D CB 0.000 40.753 40.800 -0.079 0.000 0.000 372 E N 1.648 121.852 120.200 0.008 0.000 2.208 372 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 372 E C 1.229 177.841 176.600 0.019 0.000 0.988 372 E CA 1.348 57.797 56.400 0.081 0.000 0.828 372 E CB 0.255 29.997 29.700 0.070 0.000 0.763 372 E HN 0.389 nan 8.360 nan 0.000 0.478 373 K N 0.319 120.701 120.400 -0.031 0.000 2.097 373 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 373 K C 1.639 178.191 176.600 -0.079 0.000 1.050 373 K CA 1.290 57.551 56.287 -0.044 0.000 0.938 373 K CB -0.037 32.435 32.500 -0.047 0.000 0.718 373 K HN 0.203 nan 8.250 nan 0.000 0.442 374 D N 0.290 120.603 120.400 -0.144 0.000 2.123 374 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 374 D C 1.888 178.079 176.300 -0.181 0.000 0.992 374 D CA 1.185 55.068 54.000 -0.194 0.000 0.833 374 D CB -0.059 40.571 40.800 -0.284 0.000 0.954 374 D HN 0.326 nan 8.370 nan 0.000 0.455 375 H N 0.173 119.232 119.070 -0.018 0.000 2.389 375 H HA -0.064 4.491 4.556 -0.000 0.000 0.299 375 H C 2.232 177.543 175.328 -0.029 0.000 1.081 375 H CA 0.389 56.429 56.048 -0.014 0.000 1.345 375 H CB -0.371 29.386 29.762 -0.009 0.000 1.393 375 H HN 0.135 nan 8.280 nan 0.000 0.520 376 L N 1.717 122.974 121.223 0.056 0.000 2.017 376 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 376 L C 2.407 179.241 176.870 -0.060 0.000 1.073 376 L CA 1.367 56.208 54.840 0.001 0.000 0.745 376 L CB -0.901 41.148 42.059 -0.016 0.000 0.894 376 L HN 0.243 nan 8.230 nan 0.000 0.432 377 I N -1.191 119.313 120.570 -0.110 0.000 2.286 377 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 377 I C 2.253 178.220 176.117 -0.251 0.000 1.115 377 I CA 1.878 63.034 61.300 -0.240 0.000 1.392 377 I CB -0.732 37.103 38.000 -0.276 0.000 1.065 377 I HN 0.357 nan 8.210 nan 0.000 0.418 378 E N 1.244 121.399 120.200 -0.074 0.000 2.077 378 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 378 E C 2.439 179.074 176.600 0.058 0.000 0.989 378 E CA 1.443 57.871 56.400 0.046 0.000 0.800 378 E CB -0.344 29.416 29.700 0.099 0.000 0.746 378 E HN 0.505 nan 8.360 nan 0.000 0.452 379 R N -0.304 120.213 120.500 0.028 0.000 2.092 379 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 379 R C 2.391 178.703 176.300 0.020 0.000 1.119 379 R CA 1.220 57.339 56.100 0.031 0.000 0.970 379 R CB -0.261 30.052 30.300 0.021 0.000 0.864 379 R HN 0.282 nan 8.270 nan 0.000 0.440 380 L N -0.838 120.365 121.223 -0.034 0.000 2.046 380 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 380 L C 2.162 179.060 176.870 0.045 0.000 1.077 380 L CA 1.503 56.319 54.840 -0.041 0.000 0.747 380 L CB -0.586 41.395 42.059 -0.131 0.000 0.896 380 L HN 0.296 nan 8.230 nan 0.000 0.432 381 Y N -0.307 119.999 120.300 0.011 0.000 2.224 381 Y HA -0.293 4.257 4.550 -0.000 0.000 0.289 381 Y C 2.970 178.876 175.900 0.009 0.000 1.146 381 Y CA 0.765 58.870 58.100 0.009 0.000 1.182 381 Y CB -0.093 38.372 38.460 0.008 0.000 0.983 381 Y HN 0.129 nan 8.280 nan 0.000 0.524 382 R N 0.848 121.452 120.500 0.174 0.000 2.073 382 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 382 R C 2.178 178.522 176.300 0.072 0.000 1.134 382 R CA 1.900 58.060 56.100 0.099 0.000 0.952 382 R CB -0.275 30.069 30.300 0.072 0.000 0.850 382 R HN 0.383 nan 8.270 nan 0.000 0.433 383 E N 0.320 120.559 120.200 0.064 0.000 2.077 383 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 383 E C 2.018 178.649 176.600 0.052 0.000 0.989 383 E CA 1.455 57.882 56.400 0.046 0.000 0.800 383 E CB -0.071 29.649 29.700 0.033 0.000 0.746 383 E HN 0.414 nan 8.360 nan 0.000 0.452 384 I N 0.369 120.985 120.570 0.077 0.000 2.226 384 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 384 I C 2.697 178.848 176.117 0.057 0.000 1.100 384 I CA 1.039 62.385 61.300 0.077 0.000 1.374 384 I CB -0.379 37.697 38.000 0.128 0.000 1.057 384 I HN 0.154 nan 8.210 nan 0.000 0.413 385 S N 0.813 116.549 115.700 0.060 0.000 2.370 385 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 385 S C 2.107 176.721 174.600 0.024 0.000 1.033 385 S CA 1.759 59.977 58.200 0.031 0.000 1.011 385 S CB -0.643 62.573 63.200 0.028 0.000 0.852 385 S HN 0.565 nan 8.310 nan 0.000 0.457 386 G N 1.443 110.261 108.800 0.029 0.000 2.402 386 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 386 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 386 G C 1.339 176.249 174.900 0.018 0.000 1.162 386 G CA 0.831 45.943 45.100 0.021 0.000 0.777 386 G HN 0.440 nan 8.290 nan 0.000 0.539 387 L N 0.954 122.190 121.223 0.021 0.000 2.017 387 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 387 L C 2.775 179.654 176.870 0.014 0.000 1.073 387 L CA 1.472 56.323 54.840 0.017 0.000 0.745 387 L CB -0.873 41.198 42.059 0.020 0.000 0.894 387 L HN 0.194 nan 8.230 nan 0.000 0.432 388 K N -0.738 119.671 120.400 0.015 0.000 2.160 388 K HA -0.195 4.124 4.320 -0.000 0.000 0.206 388 K C 1.971 178.575 176.600 0.007 0.000 1.047 388 K CA 1.385 57.678 56.287 0.010 0.000 0.930 388 K CB -0.230 32.275 32.500 0.008 0.000 0.720 388 K HN 0.356 nan 8.250 nan 0.000 0.450 389 A N 1.506 124.330 122.820 0.008 0.000 1.840 389 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 389 A C 2.154 179.741 177.584 0.005 0.000 1.198 389 A CA 1.142 53.183 52.037 0.006 0.000 0.608 389 A CB -0.522 18.482 19.000 0.006 0.000 0.839 389 A HN 0.266 nan 8.150 nan 0.000 0.443 390 Q N -1.042 118.762 119.800 0.007 0.000 2.077 390 Q HA -0.206 4.133 4.340 -0.000 0.000 0.206 390 Q C 2.056 178.060 176.000 0.005 0.000 0.989 390 Q CA 1.595 57.401 55.803 0.006 0.000 0.853 390 Q CB -0.380 28.362 28.738 0.007 0.000 0.907 390 Q HN 0.509 nan 8.270 nan 0.000 0.418 391 L N 1.085 122.311 121.223 0.006 0.000 2.081 391 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 391 L C 1.930 178.802 176.870 0.004 0.000 1.080 391 L CA 1.862 56.706 54.840 0.006 0.000 0.754 391 L CB -0.325 41.739 42.059 0.007 0.000 0.893 391 L HN 0.175 nan 8.230 nan 0.000 0.433 392 E N -0.930 119.272 120.200 0.004 0.000 2.230 392 E HA -0.067 4.282 4.350 -0.000 0.000 0.192 392 E C 1.964 178.565 176.600 0.002 0.000 0.987 392 E CA 0.732 57.134 56.400 0.002 0.000 0.841 392 E CB -0.145 29.556 29.700 0.001 0.000 0.783 392 E HN 0.673 nan 8.360 nan 0.000 0.481 393 N N 0.389 119.090 118.700 0.002 0.000 2.216 393 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 393 N C 1.924 177.435 175.510 0.002 0.000 1.017 393 N CA 0.660 53.711 53.050 0.002 0.000 0.861 393 N CB -0.013 38.475 38.487 0.002 0.000 0.986 393 N HN 0.038 nan 8.380 nan 0.000 0.428 394 M N 1.204 120.806 119.600 0.003 0.000 2.229 394 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 394 M C 2.082 178.384 176.300 0.002 0.000 1.063 394 M CA 1.408 56.710 55.300 0.003 0.000 1.114 394 M CB 0.129 32.731 32.600 0.003 0.000 1.387 394 M HN -0.040 nan 8.290 nan 0.000 0.420 395 K N -0.682 119.720 120.400 0.003 0.000 2.057 395 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 395 K C 1.515 178.117 176.600 0.002 0.000 1.049 395 K CA 2.103 58.391 56.287 0.002 0.000 0.931 395 K CB -0.210 32.292 32.500 0.002 0.000 0.714 395 K HN 0.293 nan 8.250 nan 0.000 0.440 396 T N 1.290 115.845 114.554 0.002 0.000 2.652 396 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 396 T C 1.659 176.359 174.700 0.001 0.000 1.039 396 T CA 1.350 63.450 62.100 0.001 0.000 1.153 396 T CB -0.260 68.608 68.868 0.001 0.000 0.863 396 T HN 0.261 nan 8.240 nan 0.000 0.428 397 E N 0.922 121.123 120.200 0.001 0.000 2.051 397 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 397 E C 2.582 179.182 176.600 0.001 0.000 0.991 397 E CA 1.074 57.474 56.400 0.001 0.000 0.799 397 E CB -0.671 29.029 29.700 0.000 0.000 0.748 397 E HN 0.406 nan 8.360 nan 0.000 0.449 398 S N 0.251 115.952 115.700 0.002 0.000 2.387 398 S HA -0.257 4.213 4.470 -0.000 0.000 0.230 398 S C 1.999 176.601 174.600 0.003 0.000 1.035 398 S CA 1.902 60.104 58.200 0.003 0.000 1.014 398 S CB -0.067 63.135 63.200 0.003 0.000 0.836 398 S HN 0.237 nan 8.310 nan 0.000 0.466 399 Q N 0.392 120.194 119.800 0.003 0.000 2.046 399 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 399 Q C 2.376 178.378 176.000 0.004 0.000 0.975 399 Q CA 1.781 57.586 55.803 0.003 0.000 0.836 399 Q CB -0.154 28.586 28.738 0.003 0.000 0.896 399 Q HN 0.803 nan 8.270 nan 0.000 0.428 400 R N -0.748 119.753 120.500 0.002 0.000 2.127 400 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 400 R C 1.841 178.142 176.300 0.002 0.000 1.134 400 R CA 1.571 57.672 56.100 0.002 0.000 0.975 400 R CB -0.635 29.664 30.300 -0.000 0.000 0.865 400 R HN 0.042 nan 8.270 nan 0.000 0.447 401 V N 0.853 120.768 119.914 0.002 0.000 2.283 401 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 401 V C 2.424 178.522 176.094 0.008 0.000 1.039 401 V CA 1.434 63.735 62.300 0.002 0.000 1.016 401 V CB -0.173 31.651 31.823 0.002 0.000 0.650 401 V HN 0.190 nan 8.190 nan 0.000 0.449 402 V N -0.110 119.809 119.914 0.009 0.000 2.392 402 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 402 V C 2.337 178.440 176.094 0.016 0.000 1.059 402 V CA 1.929 64.236 62.300 0.012 0.000 1.051 402 V CB -0.505 31.324 31.823 0.010 0.000 0.658 402 V HN 0.432 nan 8.190 nan 0.000 0.455 403 L N -0.421 120.810 121.223 0.013 0.000 2.056 403 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 403 L C 2.677 179.559 176.870 0.021 0.000 1.078 403 L CA 1.867 56.715 54.840 0.015 0.000 0.749 403 L CB -0.562 41.503 42.059 0.010 0.000 0.901 403 L HN 0.433 nan 8.230 nan 0.000 0.433 404 Q N 0.279 120.090 119.800 0.018 0.000 2.170 404 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 404 Q C 2.273 178.301 176.000 0.047 0.000 0.976 404 Q CA 1.373 57.189 55.803 0.021 0.000 0.858 404 Q CB 0.098 28.837 28.738 0.002 0.000 0.907 404 Q HN 0.538 nan 8.270 nan 0.000 0.433 405 L N 0.203 121.454 121.223 0.046 0.000 2.049 405 L HA -0.142 4.198 4.340 -0.000 0.000 0.203 405 L C 2.527 179.447 176.870 0.083 0.000 1.074 405 L CA 1.127 56.013 54.840 0.077 0.000 0.749 405 L CB -0.321 41.769 42.059 0.051 0.000 0.907 405 L HN 0.099 nan 8.230 nan 0.000 0.439 406 K N -0.038 120.390 120.400 0.046 0.000 2.218 406 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 406 K C 1.974 178.593 176.600 0.031 0.000 1.046 406 K CA 1.265 57.570 56.287 0.030 0.000 0.933 406 K CB -0.363 32.148 32.500 0.018 0.000 0.728 406 K HN 0.442 nan 8.250 nan 0.000 0.454 407 G N 0.158 108.987 108.800 0.049 0.000 2.394 407 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 407 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 407 G C 1.278 176.222 174.900 0.074 0.000 1.176 407 G CA 0.813 45.942 45.100 0.048 0.000 0.786 407 G HN 0.317 nan 8.290 nan 0.000 0.533 408 H N 0.585 119.652 119.070 -0.004 0.000 2.387 408 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 408 H C 2.482 177.807 175.328 -0.005 0.000 1.099 408 H CA 1.511 57.556 56.048 -0.004 0.000 1.315 408 H CB -0.264 29.496 29.762 -0.003 0.000 1.380 408 H HN 0.119 nan 8.280 nan 0.000 0.513 409 V N -0.452 119.427 119.914 -0.058 0.000 2.407 409 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 409 V C 2.546 178.580 176.094 -0.100 0.000 1.055 409 V CA 1.852 64.083 62.300 -0.114 0.000 1.049 409 V CB -0.660 31.141 31.823 -0.037 0.000 0.662 409 V HN 0.432 nan 8.190 nan 0.000 0.455 410 S N -0.375 115.293 115.700 -0.053 0.000 2.356 410 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 410 S C 1.975 176.541 174.600 -0.057 0.000 1.032 410 S CA 1.346 59.521 58.200 -0.042 0.000 1.005 410 S CB -0.310 62.879 63.200 -0.018 0.000 0.867 410 S HN 0.629 nan 8.310 nan 0.000 0.449 411 E N 1.526 121.692 120.200 -0.057 0.000 2.049 411 E HA -0.148 4.201 4.350 -0.000 0.000 0.198 411 E C 2.176 178.722 176.600 -0.091 0.000 1.007 411 E CA 0.915 57.283 56.400 -0.054 0.000 0.809 411 E CB -0.743 28.947 29.700 -0.017 0.000 0.749 411 E HN 0.446 nan 8.360 nan 0.000 0.450 412 L N 1.045 122.169 121.223 -0.166 0.000 1.989 412 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 412 L C 2.495 179.305 176.870 -0.099 0.000 1.071 412 L CA 1.520 56.266 54.840 -0.158 0.000 0.749 412 L CB -0.490 41.424 42.059 -0.241 0.000 0.890 412 L HN 0.112 nan 8.230 nan 0.000 0.431 413 E N -0.130 120.016 120.200 -0.090 0.000 2.171 413 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 413 E C 2.217 178.778 176.600 -0.064 0.000 0.997 413 E CA 1.160 57.520 56.400 -0.067 0.000 0.810 413 E CB -0.179 29.488 29.700 -0.056 0.000 0.738 413 E HN 0.554 nan 8.360 nan 0.000 0.467 414 A N 1.299 124.081 122.820 -0.064 0.000 1.897 414 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 414 A C 1.641 179.188 177.584 -0.062 0.000 1.181 414 A CA 1.490 53.489 52.037 -0.063 0.000 0.620 414 A CB -0.200 18.769 19.000 -0.050 0.000 0.821 414 A HN 0.054 nan 8.150 nan 0.000 0.443 415 D N -0.312 120.056 120.400 -0.054 0.000 2.117 415 D HA -0.117 4.522 4.640 -0.000 0.000 0.198 415 D C 1.839 178.113 176.300 -0.043 0.000 0.982 415 D CA 0.606 54.580 54.000 -0.043 0.000 0.828 415 D CB -0.169 40.609 40.800 -0.037 0.000 0.967 415 D HN 0.258 nan 8.370 nan 0.000 0.464 416 L N 0.439 121.633 121.223 -0.048 0.000 2.083 416 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 416 L C 2.001 178.845 176.870 -0.044 0.000 1.083 416 L CA 1.506 56.323 54.840 -0.038 0.000 0.752 416 L CB -0.691 41.344 42.059 -0.039 0.000 0.899 416 L HN -0.005 nan 8.230 nan 0.000 0.433 417 A N -0.197 122.578 122.820 -0.075 0.000 1.845 417 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 417 A C 2.051 179.545 177.584 -0.149 0.000 1.195 417 A CA 1.594 53.551 52.037 -0.134 0.000 0.616 417 A CB -0.603 18.290 19.000 -0.178 0.000 0.832 417 A HN 0.514 nan 8.150 nan 0.000 0.443 418 E N -0.702 119.432 120.200 -0.111 0.000 2.019 418 E HA -0.264 4.086 4.350 -0.000 0.000 0.208 418 E C 2.351 178.948 176.600 -0.005 0.000 1.030 418 E CA 1.591 57.952 56.400 -0.064 0.000 0.856 418 E CB -0.241 29.436 29.700 -0.040 0.000 0.781 418 E HN 0.504 nan 8.360 nan 0.000 0.471 419 Q N 0.232 120.030 119.800 -0.003 0.000 2.173 419 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 419 Q C 2.084 178.108 176.000 0.039 0.000 0.989 419 Q CA 1.569 57.382 55.803 0.016 0.000 0.872 419 Q CB -0.404 28.338 28.738 0.007 0.000 0.909 419 Q HN 0.375 nan 8.270 nan 0.000 0.420 420 Q N -0.537 119.287 119.800 0.039 0.000 2.096 420 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 420 Q C 1.913 178.007 176.000 0.155 0.000 0.982 420 Q CA 1.411 57.259 55.803 0.076 0.000 0.850 420 Q CB -0.006 28.770 28.738 0.065 0.000 0.901 420 Q HN 0.598 nan 8.270 nan 0.000 0.422 421 H N -0.693 118.376 119.070 -0.002 0.000 2.333 421 H HA -0.055 4.501 4.556 -0.000 0.000 0.302 421 H C 2.168 177.495 175.328 -0.002 0.000 1.075 421 H CA 1.096 57.143 56.048 -0.002 0.000 1.348 421 H CB 0.132 29.891 29.762 -0.004 0.000 1.393 421 H HN 0.242 nan 8.280 nan 0.000 0.509 422 L N 0.526 121.825 121.223 0.128 0.000 2.043 422 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 422 L C 2.771 179.666 176.870 0.042 0.000 1.075 422 L CA 1.246 56.123 54.840 0.062 0.000 0.752 422 L CB -0.432 41.653 42.059 0.044 0.000 0.891 422 L HN 0.274 nan 8.230 nan 0.000 0.432 423 R N 0.267 120.794 120.500 0.045 0.000 2.070 423 R HA -0.252 4.088 4.340 -0.000 0.000 0.232 423 R C 2.378 178.694 176.300 0.025 0.000 1.138 423 R CA 2.028 58.147 56.100 0.032 0.000 0.936 423 R CB -0.285 30.035 30.300 0.032 0.000 0.839 423 R HN 0.195 nan 8.270 nan 0.000 0.429 424 Q N 0.603 120.417 119.800 0.024 0.000 2.152 424 Q HA -0.264 4.075 4.340 -0.000 0.000 0.206 424 Q C 2.004 178.003 176.000 -0.001 0.000 0.985 424 Q CA 2.276 58.082 55.803 0.005 0.000 0.863 424 Q CB -0.269 28.454 28.738 -0.026 0.000 0.904 424 Q HN 0.352 nan 8.270 nan 0.000 0.422 425 Q N -0.473 119.324 119.800 -0.005 0.000 2.002 425 Q HA -0.107 4.232 4.340 -0.000 0.000 0.204 425 Q C 1.906 177.907 176.000 0.002 0.000 0.988 425 Q CA 2.398 58.193 55.803 -0.012 0.000 0.843 425 Q CB -0.894 27.840 28.738 -0.006 0.000 0.908 425 Q HN 0.435 nan 8.270 nan 0.000 0.420 426 A N 0.265 123.092 122.820 0.012 0.000 1.902 426 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 426 A C 2.297 179.899 177.584 0.029 0.000 1.181 426 A CA 2.086 54.133 52.037 0.018 0.000 0.623 426 A CB -1.242 17.769 19.000 0.018 0.000 0.818 426 A HN 0.535 nan 8.150 nan 0.000 0.443 427 A N 0.227 123.065 122.820 0.030 0.000 1.883 427 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 427 A C 1.789 179.412 177.584 0.065 0.000 1.186 427 A CA 1.950 54.010 52.037 0.039 0.000 0.624 427 A CB -0.614 18.405 19.000 0.031 0.000 0.822 427 A HN 0.502 nan 8.150 nan 0.000 0.444 428 D N -0.027 120.420 120.400 0.077 0.000 2.117 428 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 428 D C 1.402 177.829 176.300 0.212 0.000 0.982 428 D CA 1.391 55.487 54.000 0.159 0.000 0.828 428 D CB -0.532 40.341 40.800 0.121 0.000 0.967 428 D HN 0.363 nan 8.370 nan 0.000 0.464 429 D N 0.397 120.852 120.400 0.092 0.000 2.108 429 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 429 D C 1.172 177.545 176.300 0.122 0.000 0.995 429 D CA 0.915 54.959 54.000 0.072 0.000 0.834 429 D CB -0.334 40.478 40.800 0.021 0.000 0.967 429 D HN 0.254 nan 8.370 nan 0.000 0.446 430 C N 0.841 120.192 119.300 0.085 0.000 2.694 430 C HA 0.375 4.835 4.460 -0.000 0.000 0.455 430 C C 1.482 176.515 174.990 0.071 0.000 1.293 430 C CA -0.634 58.425 59.018 0.069 0.000 1.614 430 C CB -1.739 26.026 27.740 0.042 0.000 2.015 430 C HN 0.312 nan 8.230 nan 0.000 0.608 431 E N -0.559 119.710 120.200 0.115 0.000 2.684 431 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 431 E C 1.162 177.780 176.600 0.030 0.000 0.900 431 E CA -0.036 56.401 56.400 0.062 0.000 1.481 431 E CB -0.313 29.436 29.700 0.083 0.000 1.468 431 E HN 0.261 nan 8.360 nan 0.000 0.778 432 F N 1.088 121.035 119.950 -0.005 0.000 2.234 432 F HA 0.144 4.670 4.527 -0.000 0.000 0.296 432 F C 1.903 177.701 175.800 -0.004 0.000 1.089 432 F CA 0.948 58.944 58.000 -0.005 0.000 1.343 432 F CB -0.024 38.973 39.000 -0.006 0.000 1.040 432 F HN 0.062 nan 8.300 nan 0.000 0.498 433 L N -0.589 120.743 121.223 0.181 0.000 1.994 433 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 433 L C 2.617 179.518 176.870 0.052 0.000 1.071 433 L CA 1.401 56.300 54.840 0.097 0.000 0.745 433 L CB -0.548 41.554 42.059 0.072 0.000 0.892 433 L HN 0.008 nan 8.230 nan 0.000 0.431 434 R N -0.280 120.242 120.500 0.035 0.000 2.105 434 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 434 R C 2.247 178.543 176.300 -0.007 0.000 1.135 434 R CA 1.485 57.591 56.100 0.009 0.000 0.967 434 R CB -0.237 30.063 30.300 -0.000 0.000 0.861 434 R HN 0.395 nan 8.270 nan 0.000 0.442 435 A N -0.047 122.758 122.820 -0.024 0.000 2.014 435 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 435 A C 1.861 179.435 177.584 -0.017 0.000 1.163 435 A CA 1.115 53.122 52.037 -0.051 0.000 0.652 435 A CB -0.260 18.660 19.000 -0.133 0.000 0.808 435 A HN 0.433 nan 8.150 nan 0.000 0.449 436 E N -0.855 119.356 120.200 0.017 0.000 2.358 436 E HA -0.082 4.267 4.350 -0.000 0.000 0.195 436 E C 1.673 178.283 176.600 0.017 0.000 1.010 436 E CA 0.504 56.921 56.400 0.029 0.000 0.856 436 E CB -0.039 29.692 29.700 0.053 0.000 0.795 436 E HN 0.474 nan 8.360 nan 0.000 0.504 437 L N 1.003 122.232 121.223 0.011 0.000 2.084 437 L HA -0.029 4.310 4.340 -0.000 0.000 0.202 437 L C 1.105 177.975 176.870 -0.000 0.000 1.074 437 L CA 1.666 56.510 54.840 0.007 0.000 0.757 437 L CB -0.090 41.972 42.059 0.007 0.000 0.918 437 L HN -0.041 nan 8.230 nan 0.000 0.444 438 D N -0.253 120.144 120.400 -0.007 0.000 2.420 438 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 438 D C 1.692 177.986 176.300 -0.011 0.000 1.017 438 D CA 0.446 54.439 54.000 -0.012 0.000 0.951 438 D CB 0.155 40.942 40.800 -0.021 0.000 0.877 438 D HN 0.372 nan 8.370 nan 0.000 0.528 439 E N -0.737 119.460 120.200 -0.006 0.000 2.280 439 E HA 0.191 4.540 4.350 -0.000 0.000 0.197 439 E C 1.055 177.655 176.600 -0.000 0.000 0.913 439 E CA 0.072 56.469 56.400 -0.004 0.000 0.995 439 E CB 0.338 30.038 29.700 -0.000 0.000 0.991 439 E HN 0.209 nan 8.360 nan 0.000 0.484 440 L N 0.000 121.225 121.223 0.003 0.000 2.949 440 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 440 L CA 0.000 54.842 54.840 0.004 0.000 0.813 440 L CB 0.000 42.063 42.059 0.007 0.000 0.961 440 L HN 0.000 nan 8.230 nan 0.000 0.502