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 2dzn_1_B DATA FIRST_RESID 360 DATA SEQUENCE MSLAPEADLD SLIIRNDSLS GAVIAAIMQE AGLRAVRKNR YVILQSDLEE DATA SEQUENCE AYATQVK 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 360 M HA 0.000 nan 4.480 nan 0.000 0.227 360 M C 0.000 176.331 176.300 0.051 0.000 1.140 360 M CA 0.000 55.335 55.300 0.058 0.000 0.988 360 M CB 0.000 32.654 32.600 0.089 0.000 1.302 361 S N 0.549 116.288 115.700 0.066 0.000 2.600 361 S HA 0.854 4.475 4.470 -1.414 0.000 0.300 361 S C -0.785 173.834 174.600 0.032 0.000 1.087 361 S CA -0.824 57.407 58.200 0.050 0.000 0.965 361 S CB 2.189 65.428 63.200 0.065 0.000 1.089 361 S HN 0.453 nan 8.310 nan 0.000 0.496 362 L N 2.013 123.248 121.223 0.020 0.000 2.349 362 L HA 0.571 4.063 4.340 -1.414 0.000 0.275 362 L C 0.864 177.736 176.870 0.003 0.000 1.115 362 L CA 0.046 54.889 54.840 0.006 0.000 0.820 362 L CB 0.344 42.404 42.059 0.003 0.000 1.135 362 L HN 0.997 nan 8.230 nan 0.000 0.445 363 A N 6.484 129.296 122.820 -0.013 0.000 2.466 363 A HA 0.309 3.780 4.320 -1.414 0.000 0.238 363 A C -1.250 176.330 177.584 -0.008 0.000 1.074 363 A CA -0.663 51.364 52.037 -0.017 0.000 0.774 363 A CB -0.498 18.481 19.000 -0.035 0.000 1.015 363 A HN 0.756 nan 8.150 nan 0.000 0.498 364 P HA -0.238 nan 4.420 nan 0.000 0.216 364 P C 0.907 178.203 177.300 -0.006 0.000 1.153 364 P CA 1.813 64.913 63.100 -0.000 0.000 0.858 364 P CB 0.043 31.744 31.700 0.003 0.000 0.789 365 E N 0.198 120.392 120.200 -0.010 0.000 2.502 365 E HA 0.103 3.605 4.350 -1.414 0.000 0.194 365 E C 0.668 177.258 176.600 -0.016 0.000 1.062 365 E CA -0.128 56.265 56.400 -0.012 0.000 0.867 365 E CB -0.592 29.100 29.700 -0.014 0.000 0.888 365 E HN 0.081 nan 8.360 nan 0.000 0.510 366 A N 1.423 124.233 122.820 -0.016 0.000 2.448 366 A HA 0.117 3.589 4.320 -1.414 0.000 0.239 366 A C -0.183 177.389 177.584 -0.020 0.000 1.080 366 A CA 0.368 52.394 52.037 -0.019 0.000 0.779 366 A CB 0.255 19.245 19.000 -0.017 0.000 1.026 366 A HN 0.171 nan 8.150 nan 0.000 0.499 367 D N 1.072 121.457 120.400 -0.026 0.000 2.468 367 D HA 0.277 4.068 4.640 -1.414 0.000 0.272 367 D C 0.378 176.653 176.300 -0.042 0.000 1.221 367 D CA -0.492 53.489 54.000 -0.032 0.000 0.860 367 D CB 0.390 41.168 40.800 -0.036 0.000 1.190 367 D HN 0.244 nan 8.370 nan 0.000 0.509 368 L N 1.556 122.759 121.223 -0.033 0.000 2.109 368 L HA 0.164 3.655 4.340 -1.414 0.000 0.207 368 L C 0.596 177.439 176.870 -0.046 0.000 1.086 368 L CA 1.550 56.368 54.840 -0.036 0.000 0.760 368 L CB -0.036 42.012 42.059 -0.018 0.000 0.910 368 L HN 0.183 nan 8.230 nan 0.000 0.437 369 D N -0.499 119.879 120.400 -0.037 0.000 2.885 369 D HA 0.022 3.814 4.640 -1.414 0.000 0.234 369 D C 1.165 177.434 176.300 -0.052 0.000 1.129 369 D CA 0.745 54.723 54.000 -0.037 0.000 0.991 369 D CB 0.298 41.084 40.800 -0.024 0.000 1.137 369 D HN 0.443 nan 8.370 nan 0.000 0.459 370 S N -0.702 114.951 115.700 -0.080 0.000 2.917 370 S HA 0.039 3.660 4.470 -1.414 0.000 0.269 370 S C 1.584 176.081 174.600 -0.171 0.000 1.072 370 S CA -0.280 57.859 58.200 -0.102 0.000 0.967 370 S CB -0.143 63.000 63.200 -0.096 0.000 0.906 370 S HN 0.209 nan 8.310 nan 0.000 0.463 371 L N 2.554 123.648 121.223 -0.214 0.000 2.240 371 L HA 0.175 3.667 4.340 -1.414 0.000 0.211 371 L C 2.500 179.228 176.870 -0.237 0.000 1.106 371 L CA 1.392 55.993 54.840 -0.399 0.000 0.793 371 L CB -0.763 41.087 42.059 -0.349 0.000 0.927 371 L HN 0.511 nan 8.230 nan 0.000 0.446 372 I N -2.755 117.753 120.570 -0.103 0.000 2.439 372 I HA -0.150 3.171 4.170 -1.414 0.000 0.251 372 I C 2.145 178.248 176.117 -0.022 0.000 1.139 372 I CA 0.980 62.262 61.300 -0.030 0.000 1.438 372 I CB -0.324 37.667 38.000 -0.015 0.000 1.085 372 I HN 0.021 nan 8.210 nan 0.000 0.427 373 I N 1.686 122.229 120.570 -0.045 0.000 3.176 373 I HA -0.070 3.251 4.170 -1.414 0.000 0.275 373 I C 2.509 178.614 176.117 -0.020 0.000 1.298 373 I CA 1.005 62.287 61.300 -0.029 0.000 1.445 373 I CB -1.291 36.687 38.000 -0.037 0.000 1.075 373 I HN 0.343 nan 8.210 nan 0.000 0.482 374 R N 1.806 122.290 120.500 -0.026 0.000 2.060 374 R HA -0.016 3.475 4.340 -1.414 0.000 0.225 374 R C 0.868 177.198 176.300 0.050 0.000 1.155 374 R CA 1.382 57.488 56.100 0.010 0.000 0.930 374 R CB -0.196 30.110 30.300 0.010 0.000 0.829 374 R HN 0.401 nan 8.270 nan 0.000 0.433 375 N N 1.245 119.997 118.700 0.085 0.000 2.696 375 N HA 0.068 3.959 4.740 -1.414 0.000 0.308 375 N C -1.481 174.065 175.510 0.060 0.000 1.915 375 N CA -0.325 52.768 53.050 0.072 0.000 0.906 375 N CB 0.360 38.901 38.487 0.090 0.000 1.284 375 N HN -0.071 nan 8.380 nan 0.000 0.488 376 D N 1.110 121.535 120.400 0.042 0.000 2.844 376 D HA -0.069 3.723 4.640 -1.414 0.000 0.217 376 D C 0.029 176.347 176.300 0.031 0.000 1.121 376 D CA 1.517 55.537 54.000 0.033 0.000 0.829 376 D CB 0.192 41.004 40.800 0.020 0.000 1.194 376 D HN 0.395 nan 8.370 nan 0.000 0.513 377 S N -0.302 115.415 115.700 0.029 0.000 4.122 377 S HA -0.099 3.522 4.470 -1.414 0.000 0.339 377 S C -0.619 173.998 174.600 0.027 0.000 1.019 377 S CA -0.478 57.736 58.200 0.024 0.000 0.899 377 S CB -1.150 62.061 63.200 0.018 0.000 0.792 377 S HN 0.387 nan 8.310 nan 0.000 0.564 378 L N 2.589 123.833 121.223 0.035 0.000 2.282 378 L HA 0.517 4.008 4.340 -1.414 0.000 0.288 378 L C 1.149 178.035 176.870 0.027 0.000 1.033 378 L CA -0.542 54.320 54.840 0.037 0.000 0.807 378 L CB 1.658 43.755 42.059 0.063 0.000 1.209 378 L HN 0.560 nan 8.230 nan 0.000 0.423 379 S N 1.600 117.311 115.700 0.019 0.000 2.572 379 S HA 0.059 3.680 4.470 -1.414 0.000 0.267 379 S C 1.312 175.923 174.600 0.018 0.000 1.361 379 S CA -0.064 58.145 58.200 0.015 0.000 1.009 379 S CB 1.210 64.415 63.200 0.009 0.000 0.888 379 S HN 0.798 nan 8.310 nan 0.000 0.553 380 G N 0.809 109.618 108.800 0.015 0.000 2.422 380 G HA2 0.022 3.133 3.960 -1.414 0.000 0.218 380 G HA3 0.022 3.133 3.960 -1.414 0.000 0.218 380 G C 1.588 176.497 174.900 0.016 0.000 1.146 380 G CA 0.739 45.849 45.100 0.015 0.000 0.769 380 G HN 1.128 nan 8.290 nan 0.000 0.547 381 A N 0.404 123.231 122.820 0.012 0.000 1.884 381 A HA -0.083 3.389 4.320 -1.414 0.000 0.219 381 A C 2.624 180.216 177.584 0.012 0.000 1.197 381 A CA 2.261 54.304 52.037 0.010 0.000 0.637 381 A CB -0.917 18.087 19.000 0.006 0.000 0.827 381 A HN 0.320 nan 8.150 nan 0.000 0.450 382 V N 0.082 120.004 119.914 0.013 0.000 2.332 382 V HA -0.286 2.985 4.120 -1.414 0.000 0.248 382 V C 2.424 178.537 176.094 0.032 0.000 1.055 382 V CA 2.057 64.366 62.300 0.016 0.000 1.038 382 V CB -0.710 31.122 31.823 0.014 0.000 0.651 382 V HN 0.575 nan 8.190 nan 0.000 0.450 383 I N 0.276 120.868 120.570 0.037 0.000 2.226 383 I HA -0.254 3.067 4.170 -1.414 0.000 0.245 383 I C 2.623 178.761 176.117 0.035 0.000 1.100 383 I CA 1.486 62.812 61.300 0.044 0.000 1.374 383 I CB -0.493 37.529 38.000 0.036 0.000 1.057 383 I HN 0.313 nan 8.210 nan 0.000 0.413 384 A N 0.604 123.439 122.820 0.025 0.000 1.898 384 A HA -0.118 3.353 4.320 -1.414 0.000 0.216 384 A C 2.545 180.141 177.584 0.020 0.000 1.181 384 A CA 1.653 53.702 52.037 0.020 0.000 0.620 384 A CB -0.760 18.249 19.000 0.015 0.000 0.819 384 A HN 0.419 nan 8.150 nan 0.000 0.442 385 A N 0.215 123.046 122.820 0.018 0.000 1.883 385 A HA -0.124 3.348 4.320 -1.414 0.000 0.217 385 A C 2.118 179.715 177.584 0.022 0.000 1.186 385 A CA 1.589 53.635 52.037 0.015 0.000 0.624 385 A CB -0.697 18.307 19.000 0.008 0.000 0.822 385 A HN 0.497 nan 8.150 nan 0.000 0.444 386 I N -0.727 119.864 120.570 0.035 0.000 2.151 386 I HA -0.331 2.991 4.170 -1.414 0.000 0.243 386 I C 2.686 178.828 176.117 0.043 0.000 1.080 386 I CA 1.481 62.812 61.300 0.053 0.000 1.339 386 I CB -0.381 37.675 38.000 0.092 0.000 1.039 386 I HN 0.283 nan 8.210 nan 0.000 0.409 387 M N -0.135 119.487 119.600 0.035 0.000 2.086 387 M HA -0.243 3.389 4.480 -1.414 0.000 0.261 387 M C 2.330 178.643 176.300 0.023 0.000 1.067 387 M CA 1.697 57.014 55.300 0.027 0.000 1.116 387 M CB -1.362 31.252 32.600 0.023 0.000 1.348 387 M HN 0.332 nan 8.290 nan 0.000 0.407 388 Q N 0.170 119.983 119.800 0.020 0.000 2.096 388 Q HA -0.251 3.241 4.340 -1.414 0.000 0.204 388 Q C 1.914 177.924 176.000 0.017 0.000 0.982 388 Q CA 2.030 57.843 55.803 0.017 0.000 0.850 388 Q CB 0.004 28.750 28.738 0.014 0.000 0.901 388 Q HN 0.421 nan 8.270 nan 0.000 0.422 389 E N 0.136 120.347 120.200 0.018 0.000 2.106 389 E HA -0.140 3.362 4.350 -1.414 0.000 0.192 389 E C 1.618 178.229 176.600 0.019 0.000 0.984 389 E CA 1.490 57.901 56.400 0.017 0.000 0.806 389 E CB -0.325 29.386 29.700 0.019 0.000 0.750 389 E HN 0.448 nan 8.360 nan 0.000 0.458 390 A N 0.235 123.068 122.820 0.022 0.000 1.898 390 A HA 0.004 3.475 4.320 -1.414 0.000 0.216 390 A C 2.496 180.088 177.584 0.013 0.000 1.181 390 A CA 1.652 53.700 52.037 0.019 0.000 0.620 390 A CB -1.355 17.658 19.000 0.021 0.000 0.819 390 A HN 0.414 nan 8.150 nan 0.000 0.442 391 G N -0.064 108.745 108.800 0.015 0.000 2.440 391 G HA2 -0.196 2.915 3.960 -1.414 0.000 0.218 391 G HA3 -0.196 2.915 3.960 -1.414 0.000 0.218 391 G C 1.545 176.454 174.900 0.015 0.000 1.154 391 G CA 1.091 46.201 45.100 0.016 0.000 0.767 391 G HN 0.436 nan 8.290 nan 0.000 0.552 392 L N -0.483 120.748 121.223 0.014 0.000 2.083 392 L HA -0.046 3.446 4.340 -1.414 0.000 0.209 392 L C 3.150 180.025 176.870 0.009 0.000 1.083 392 L CA 1.047 55.894 54.840 0.012 0.000 0.752 392 L CB -0.304 41.762 42.059 0.011 0.000 0.899 392 L HN 0.144 nan 8.230 nan 0.000 0.433 393 R N -0.265 120.240 120.500 0.008 0.000 2.115 393 R HA -0.093 3.399 4.340 -1.414 0.000 0.230 393 R C 2.429 178.728 176.300 -0.001 0.000 1.111 393 R CA 1.168 57.270 56.100 0.004 0.000 0.976 393 R CB -0.388 29.916 30.300 0.005 0.000 0.870 393 R HN 0.347 nan 8.270 nan 0.000 0.445 394 A N 0.472 123.291 122.820 -0.002 0.000 1.930 394 A HA -0.090 3.381 4.320 -1.414 0.000 0.217 394 A C 2.271 179.852 177.584 -0.004 0.000 1.175 394 A CA 1.148 53.178 52.037 -0.012 0.000 0.627 394 A CB -0.409 18.583 19.000 -0.014 0.000 0.815 394 A HN 0.111 nan 8.150 nan 0.000 0.443 395 V N 0.258 120.176 119.914 0.008 0.000 2.343 395 V HA -0.258 3.014 4.120 -1.414 0.000 0.247 395 V C 2.574 178.674 176.094 0.011 0.000 1.051 395 V CA 2.095 64.404 62.300 0.016 0.000 1.036 395 V CB -0.788 31.046 31.823 0.018 0.000 0.654 395 V HN 0.504 nan 8.190 nan 0.000 0.451 396 R N -0.083 120.420 120.500 0.006 0.000 2.193 396 R HA -0.090 3.402 4.340 -1.414 0.000 0.229 396 R C 1.873 178.174 176.300 0.001 0.000 1.110 396 R CA 0.698 56.800 56.100 0.004 0.000 0.988 396 R CB -0.117 30.185 30.300 0.003 0.000 0.871 396 R HN 0.370 nan 8.270 nan 0.000 0.458 397 K N 0.132 120.530 120.400 -0.004 0.000 2.404 397 K HA 0.075 3.546 4.320 -1.414 0.000 0.194 397 K C 0.134 176.728 176.600 -0.009 0.000 1.023 397 K CA -0.023 56.258 56.287 -0.011 0.000 1.094 397 K CB 0.130 32.616 32.500 -0.023 0.000 0.841 397 K HN 0.102 nan 8.250 nan 0.000 0.523 398 N N 1.360 120.062 118.700 0.003 0.000 2.758 398 N HA -0.193 3.699 4.740 -1.414 0.000 0.248 398 N C -0.641 174.877 175.510 0.013 0.000 1.076 398 N CA 0.680 53.741 53.050 0.019 0.000 0.696 398 N CB -0.844 37.657 38.487 0.022 0.000 0.979 398 N HN 0.281 nan 8.380 nan 0.000 0.550 399 R N -0.171 120.317 120.500 -0.020 0.000 2.778 399 R HA 0.326 3.818 4.340 -1.414 0.000 0.277 399 R C 0.903 177.172 176.300 -0.052 0.000 0.977 399 R CA -0.658 55.371 56.100 -0.117 0.000 0.950 399 R CB 0.621 30.818 30.300 -0.171 0.000 1.165 399 R HN 0.255 nan 8.270 nan 0.000 0.474 400 Y N -0.942 119.359 120.300 0.002 0.000 2.458 400 Y HA 0.422 4.973 4.550 0.001 0.000 0.256 400 Y C 0.120 176.021 175.900 0.002 0.000 1.159 400 Y CA -0.510 57.592 58.100 0.002 0.000 1.261 400 Y CB 0.431 38.892 38.460 0.002 0.000 1.119 400 Y HN 0.115 nan 8.280 nan 0.000 0.524 401 V N 2.109 121.890 119.914 -0.223 0.000 2.769 401 V HA 0.453 3.725 4.120 -1.414 0.000 0.312 401 V C -0.536 175.505 176.094 -0.089 0.000 1.061 401 V CA -1.564 60.665 62.300 -0.118 0.000 0.931 401 V CB 2.178 33.894 31.823 -0.179 0.000 1.010 401 V HN 0.197 nan 8.190 nan 0.000 0.433 402 I N 6.588 127.135 120.570 -0.039 0.000 2.342 402 I HA 0.341 3.662 4.170 -1.414 0.000 0.291 402 I C -0.205 175.892 176.117 -0.034 0.000 1.010 402 I CA -0.091 61.191 61.300 -0.029 0.000 1.308 402 I CB 1.074 39.070 38.000 -0.007 0.000 1.400 402 I HN 0.388 nan 8.210 nan 0.000 0.488 403 L N 5.274 126.476 121.223 -0.035 0.000 2.332 403 L HA 0.316 3.807 4.340 -1.414 0.000 0.269 403 L C 1.255 178.112 176.870 -0.022 0.000 1.016 403 L CA -0.873 53.947 54.840 -0.032 0.000 0.809 403 L CB 0.971 43.007 42.059 -0.038 0.000 1.280 403 L HN 0.538 nan 8.230 nan 0.000 0.447 404 Q N 0.633 120.420 119.800 -0.022 0.000 2.152 404 Q HA -0.178 3.314 4.340 -1.414 0.000 0.206 404 Q C 2.190 178.182 176.000 -0.013 0.000 0.985 404 Q CA 2.037 57.828 55.803 -0.020 0.000 0.863 404 Q CB -0.268 28.456 28.738 -0.023 0.000 0.904 404 Q HN 0.898 nan 8.270 nan 0.000 0.422 405 S N 0.818 116.511 115.700 -0.011 0.000 2.370 405 S HA -0.168 3.454 4.470 -1.414 0.000 0.226 405 S C 1.408 176.010 174.600 0.004 0.000 1.033 405 S CA 1.390 59.588 58.200 -0.003 0.000 1.011 405 S CB -0.248 62.948 63.200 -0.006 0.000 0.852 405 S HN 0.258 nan 8.310 nan 0.000 0.457 406 D N 2.208 122.608 120.400 -0.000 0.000 2.097 406 D HA -0.017 3.774 4.640 -1.414 0.000 0.195 406 D C 2.092 178.403 176.300 0.020 0.000 0.989 406 D CA 1.127 55.131 54.000 0.007 0.000 0.827 406 D CB -0.530 40.270 40.800 0.000 0.000 0.966 406 D HN 0.397 nan 8.370 nan 0.000 0.456 407 L N 0.964 122.195 121.223 0.014 0.000 2.017 407 L HA -0.149 3.342 4.340 -1.414 0.000 0.208 407 L C 2.467 179.365 176.870 0.047 0.000 1.073 407 L CA 1.048 55.902 54.840 0.023 0.000 0.745 407 L CB -0.357 41.700 42.059 -0.004 0.000 0.894 407 L HN -0.089 nan 8.230 nan 0.000 0.432 408 E N 0.259 120.477 120.200 0.030 0.000 2.106 408 E HA -0.205 3.297 4.350 -1.414 0.000 0.192 408 E C 2.079 178.744 176.600 0.108 0.000 0.984 408 E CA 1.118 57.551 56.400 0.055 0.000 0.806 408 E CB -0.083 29.630 29.700 0.021 0.000 0.750 408 E HN 0.554 nan 8.360 nan 0.000 0.458 409 E N 0.790 121.030 120.200 0.068 0.000 2.047 409 E HA -0.089 3.412 4.350 -1.414 0.000 0.191 409 E C 2.061 178.701 176.600 0.067 0.000 0.987 409 E CA 0.984 57.418 56.400 0.058 0.000 0.799 409 E CB -0.112 29.607 29.700 0.032 0.000 0.752 409 E HN 0.204 nan 8.360 nan 0.000 0.449 410 A N 0.610 123.473 122.820 0.071 0.000 1.940 410 A HA -0.238 3.233 4.320 -1.414 0.000 0.219 410 A C 2.053 179.695 177.584 0.097 0.000 1.176 410 A CA 1.553 53.630 52.037 0.067 0.000 0.631 410 A CB -0.770 18.267 19.000 0.063 0.000 0.814 410 A HN 0.446 nan 8.150 nan 0.000 0.446 411 Y N 0.454 120.753 120.300 -0.002 0.000 2.200 411 Y HA 0.020 3.721 4.550 -1.415 0.000 0.290 411 Y C 2.544 178.443 175.900 -0.002 0.000 1.137 411 Y CA 1.108 59.207 58.100 -0.002 0.000 1.163 411 Y CB -0.508 37.951 38.460 -0.002 0.000 0.988 411 Y HN 0.289 nan 8.280 nan 0.000 0.518 412 A N -0.653 122.217 122.820 0.085 0.000 2.139 412 A HA -0.152 3.319 4.320 -1.414 0.000 0.221 412 A C 1.470 179.004 177.584 -0.083 0.000 1.159 412 A CA 1.903 53.931 52.037 -0.015 0.000 0.662 412 A CB -1.207 17.826 19.000 0.055 0.000 0.796 412 A HN 0.553 nan 8.150 nan 0.000 0.463 413 T N -5.314 109.198 114.554 -0.071 0.000 3.584 413 T HA 0.515 4.017 4.350 -1.414 0.000 0.259 413 T C 0.217 174.872 174.700 -0.074 0.000 1.009 413 T CA -0.471 61.589 62.100 -0.066 0.000 1.103 413 T CB 0.659 69.509 68.868 -0.029 0.000 1.099 413 T HN 0.214 nan 8.240 nan 0.000 0.539 414 Q N -0.392 119.332 119.800 -0.128 0.000 2.024 414 Q HA 0.248 3.739 4.340 -1.414 0.000 0.227 414 Q C 1.622 177.534 176.000 -0.146 0.000 0.720 414 Q CA 0.253 55.995 55.803 -0.102 0.000 0.884 414 Q CB 0.619 29.321 28.738 -0.059 0.000 1.212 414 Q HN 0.439 nan 8.270 nan 0.000 0.450 415 V N 1.291 121.044 119.914 -0.268 0.000 2.284 415 V HA -0.014 3.258 4.120 -1.414 0.000 0.236 415 V C 1.269 177.261 176.094 -0.170 0.000 1.044 415 V CA 1.145 63.274 62.300 -0.285 0.000 1.019 415 V CB -0.290 31.189 31.823 -0.574 0.000 0.657 415 V HN 0.091 nan 8.190 nan 0.000 0.465 416 K N 0.000 120.300 120.400 -0.166 0.000 2.780 416 K HA 0.000 3.471 4.320 -1.414 0.000 0.191 416 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 416 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 416 K HN 0.000 nan 8.250 nan 0.000 0.543