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 2iyb_1_H DATA FIRST_RESID 358 DATA SEQUENCE AVVCQGCHNA IDPEVQRVTY NNFSWHASTE CFLCSCCSKC LIGQKFMPVE DATA SEQUENCE GMVFCSVECK KRM 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 358 A HA 0.000 nan 4.320 nan 0.000 0.244 358 A C 0.000 177.536 177.584 -0.080 0.000 1.274 358 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 358 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 359 V N 1.155 121.013 119.914 -0.093 0.000 2.459 359 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 359 V C 0.016 176.020 176.094 -0.149 0.000 1.029 359 V CA -0.615 61.612 62.300 -0.122 0.000 0.874 359 V CB 1.798 33.545 31.823 -0.126 0.000 0.985 359 V HN 0.509 nan 8.190 nan 0.000 0.438 360 V N 3.924 123.737 119.914 -0.168 0.000 2.435 360 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 360 V C 0.317 176.287 176.094 -0.208 0.000 1.030 360 V CA -0.612 61.569 62.300 -0.199 0.000 0.881 360 V CB 1.682 33.353 31.823 -0.253 0.000 0.983 360 V HN 1.072 nan 8.190 nan 0.000 0.445 361 C N 4.610 123.778 119.300 -0.219 0.000 2.633 361 C HA 0.083 4.543 4.460 -0.000 0.000 0.415 361 C C 1.911 176.825 174.990 -0.128 0.000 1.393 361 C CA 0.009 58.898 59.018 -0.215 0.000 1.700 361 C CB 0.270 27.923 27.740 -0.146 0.000 2.541 361 C HN 1.045 nan 8.230 nan 0.000 0.603 362 Q N 4.137 123.746 119.800 -0.318 0.000 2.224 362 Q HA 0.062 4.401 4.340 -0.000 0.000 0.203 362 Q C 1.875 177.879 176.000 0.008 0.000 0.970 362 Q CA 2.356 57.991 55.803 -0.280 0.000 0.865 362 Q CB -0.251 28.003 28.738 -0.807 0.000 0.922 362 Q HN 0.993 nan 8.270 nan 0.000 0.445 363 G N -0.817 108.089 108.800 0.176 0.000 2.437 363 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.212 363 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.212 363 G C 1.416 176.445 174.900 0.215 0.000 1.174 363 G CA 0.688 45.989 45.100 0.334 0.000 0.811 363 G HN 0.581 nan 8.290 nan 0.000 0.537 364 C N -2.859 116.571 119.300 0.216 0.000 3.228 364 C HA 0.477 4.937 4.460 -0.000 0.000 0.290 364 C C 1.207 176.326 174.990 0.215 0.000 1.301 364 C CA 0.002 59.135 59.018 0.192 0.000 1.703 364 C CB -0.850 27.009 27.740 0.198 0.000 2.141 364 C HN 0.624 nan 8.230 nan 0.000 0.656 365 H N 1.695 120.802 119.070 0.062 0.000 2.899 365 H HA -0.131 4.425 4.556 -0.000 0.000 0.282 365 H C -0.522 174.831 175.328 0.041 0.000 1.198 365 H CA 1.218 57.285 56.048 0.032 0.000 1.140 365 H CB -1.950 27.829 29.762 0.028 0.000 1.317 365 H HN 0.707 nan 8.280 nan 0.000 0.375 366 N N -0.321 118.393 118.700 0.022 0.000 2.362 366 N HA 0.628 5.368 4.740 -0.000 0.000 0.299 366 N C -0.095 175.416 175.510 0.001 0.000 1.170 366 N CA -0.041 53.018 53.050 0.016 0.000 0.825 366 N CB 1.485 40.037 38.487 0.108 0.000 1.299 366 N HN 0.369 nan 8.380 nan 0.000 0.502 367 A N 1.232 124.040 122.820 -0.021 0.000 2.531 367 A HA 0.227 4.547 4.320 -0.000 0.000 0.236 367 A C 0.374 177.955 177.584 -0.006 0.000 1.062 367 A CA 0.152 52.162 52.037 -0.045 0.000 0.760 367 A CB -0.342 18.639 19.000 -0.032 0.000 0.995 367 A HN 0.608 nan 8.150 nan 0.000 0.501 368 I N 1.985 122.485 120.570 -0.117 0.000 2.353 368 I HA 0.118 4.288 4.170 -0.000 0.000 0.293 368 I C 0.225 176.329 176.117 -0.022 0.000 0.992 368 I CA -0.656 60.569 61.300 -0.125 0.000 1.268 368 I CB 1.244 39.071 38.000 -0.290 0.000 1.387 368 I HN 0.632 nan 8.210 nan 0.000 0.478 369 D N 9.581 130.009 120.400 0.047 0.000 2.451 369 D HA 0.007 4.647 4.640 -0.000 0.000 0.254 369 D C -1.304 174.997 176.300 0.001 0.000 1.204 369 D CA -1.466 52.550 54.000 0.027 0.000 0.896 369 D CB 1.311 42.138 40.800 0.045 0.000 1.136 369 D HN 0.285 nan 8.370 nan 0.000 0.499 370 P HA -0.182 nan 4.420 nan 0.000 0.217 370 P C 0.786 178.080 177.300 -0.010 0.000 1.148 370 P CA 1.165 64.254 63.100 -0.018 0.000 0.834 370 P CB 0.309 31.997 31.700 -0.019 0.000 0.783 371 E N -0.299 119.900 120.200 -0.002 0.000 2.358 371 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 371 E C 0.909 177.513 176.600 0.005 0.000 1.010 371 E CA 0.106 56.506 56.400 0.001 0.000 0.856 371 E CB 0.006 29.708 29.700 0.003 0.000 0.795 371 E HN 0.223 nan 8.360 nan 0.000 0.504 372 V N 0.300 120.220 119.914 0.011 0.000 2.863 372 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 372 V C -0.169 175.932 176.094 0.011 0.000 1.061 372 V CA -1.232 61.079 62.300 0.019 0.000 1.024 372 V CB 1.513 33.362 31.823 0.044 0.000 1.049 372 V HN -0.005 nan 8.190 nan 0.000 0.471 373 Q N 3.140 122.947 119.800 0.012 0.000 2.340 373 Q HA 0.621 4.961 4.340 -0.000 0.000 0.249 373 Q C -0.290 175.713 176.000 0.005 0.000 0.957 373 Q CA -0.261 55.544 55.803 0.003 0.000 0.882 373 Q CB 1.027 29.766 28.738 0.001 0.000 1.235 373 Q HN 1.001 nan 8.270 nan 0.000 0.439 374 R N 0.848 121.339 120.500 -0.015 0.000 2.739 374 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 374 R C -1.607 174.657 176.300 -0.060 0.000 1.010 374 R CA -0.855 55.229 56.100 -0.026 0.000 0.897 374 R CB 0.122 30.397 30.300 -0.042 0.000 1.236 374 R HN 0.482 nan 8.270 nan 0.000 0.466 375 V N 0.976 120.822 119.914 -0.114 0.000 2.686 375 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 375 V C 0.346 176.433 176.094 -0.012 0.000 1.055 375 V CA 0.052 62.215 62.300 -0.228 0.000 1.050 375 V CB 1.194 32.544 31.823 -0.788 0.000 0.984 375 V HN 0.842 nan 8.190 nan 0.000 0.482 376 T N 3.859 118.441 114.554 0.045 0.000 2.952 376 T HA 0.563 4.913 4.350 -0.000 0.000 0.305 376 T C -1.827 173.085 174.700 0.352 0.000 1.064 376 T CA -0.407 61.803 62.100 0.183 0.000 1.008 376 T CB 0.986 69.896 68.868 0.071 0.000 1.078 376 T HN 0.637 nan 8.240 nan 0.000 0.459 377 Y N 6.176 126.700 120.300 0.374 0.000 2.315 377 Y HA 0.383 4.933 4.550 -0.001 0.000 0.324 377 Y C 0.584 176.689 175.900 0.341 0.000 1.062 377 Y CA -0.583 57.770 58.100 0.421 0.000 1.159 377 Y CB 0.441 39.292 38.460 0.652 0.000 1.145 377 Y HN 0.920 nan 8.280 nan 0.000 0.442 378 N N 2.312 120.834 118.700 -0.296 0.000 1.518 378 N HA -0.362 4.378 4.740 -0.000 0.000 0.146 378 N C 0.026 175.441 175.510 -0.160 0.000 0.621 378 N CA 1.974 54.855 53.050 -0.281 0.000 1.108 378 N CB -0.823 37.421 38.487 -0.404 0.000 1.310 378 N HN 0.788 nan 8.380 nan 0.000 0.457 379 N N 0.562 119.114 118.700 -0.246 0.000 2.230 379 N HA 0.209 4.949 4.740 -0.000 0.000 0.202 379 N C -0.494 174.707 175.510 -0.514 0.000 1.119 379 N CA 0.181 53.011 53.050 -0.368 0.000 0.851 379 N CB 0.086 38.318 38.487 -0.426 0.000 0.990 379 N HN 0.244 nan 8.380 nan 0.000 0.497 380 F N 0.577 120.450 119.950 -0.129 0.000 2.422 380 F HA 0.416 4.943 4.527 -0.001 0.000 0.333 380 F C 0.727 176.243 175.800 -0.472 0.000 1.095 380 F CA -0.605 57.161 58.000 -0.390 0.000 1.038 380 F CB 1.466 40.135 39.000 -0.552 0.000 1.156 380 F HN -0.342 nan 8.300 nan 0.000 0.483 381 S N 2.517 117.959 115.700 -0.430 0.000 2.521 381 S HA 0.516 4.986 4.470 -0.000 0.000 0.295 381 S C -1.508 172.819 174.600 -0.455 0.000 1.098 381 S CA -0.734 57.280 58.200 -0.310 0.000 0.999 381 S CB 1.258 64.337 63.200 -0.203 0.000 1.034 381 S HN 0.480 nan 8.310 nan 0.000 0.483 382 W N 1.498 122.733 121.300 -0.108 0.000 2.819 382 W HA 0.322 4.982 4.660 -0.001 0.000 0.337 382 W C -0.119 176.317 176.519 -0.139 0.000 1.077 382 W CA -0.751 56.538 57.345 -0.094 0.000 1.226 382 W CB 0.747 30.181 29.460 -0.043 0.000 1.419 382 W HN 0.735 nan 8.180 nan 0.000 0.502 383 H N 1.073 120.248 119.070 0.175 0.000 3.094 383 H HA 0.088 4.643 4.556 -0.000 0.000 0.320 383 H C 0.772 176.150 175.328 0.083 0.000 1.000 383 H CA 0.571 56.676 56.048 0.096 0.000 1.413 383 H CB 0.768 30.583 29.762 0.088 0.000 1.405 383 H HN 0.438 nan 8.280 nan 0.000 0.586 384 A N 3.821 126.726 122.820 0.142 0.000 3.026 384 A HA 0.245 4.565 4.320 -0.000 0.000 0.272 384 A C 0.233 177.871 177.584 0.090 0.000 1.782 384 A CA 0.252 52.323 52.037 0.057 0.000 1.451 384 A CB -0.376 18.628 19.000 0.006 0.000 1.081 384 A HN 0.478 nan 8.150 nan 0.000 0.611 385 S N 0.090 115.868 115.700 0.131 0.000 2.549 385 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 385 S C 1.333 175.988 174.600 0.093 0.000 1.109 385 S CA 0.224 58.479 58.200 0.092 0.000 0.905 385 S CB 1.153 64.395 63.200 0.070 0.000 1.081 385 S HN 0.890 nan 8.310 nan 0.000 0.477 386 T N 1.425 116.010 114.554 0.051 0.000 2.849 386 T HA -0.078 4.271 4.350 -0.000 0.000 0.270 386 T C 0.975 175.693 174.700 0.030 0.000 1.066 386 T CA 1.695 63.814 62.100 0.031 0.000 1.130 386 T CB -0.528 68.348 68.868 0.013 0.000 0.864 386 T HN 0.690 nan 8.240 nan 0.000 0.481 387 E N -0.380 119.844 120.200 0.040 0.000 2.435 387 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 387 E C 1.660 178.310 176.600 0.084 0.000 1.029 387 E CA 0.316 56.740 56.400 0.041 0.000 0.865 387 E CB -0.046 29.666 29.700 0.021 0.000 0.833 387 E HN 0.634 nan 8.360 nan 0.000 0.510 388 C N -0.910 118.474 119.300 0.140 0.000 3.294 388 C HA 0.337 4.797 4.460 -0.000 0.000 0.441 388 C C 0.057 175.208 174.990 0.269 0.000 1.364 388 C CA -0.528 58.639 59.018 0.249 0.000 2.059 388 C CB 0.108 28.068 27.740 0.367 0.000 2.925 388 C HN 0.280 nan 8.230 nan 0.000 0.633 389 F N 1.957 121.875 119.950 -0.054 0.000 2.902 389 F HA 0.704 5.230 4.527 -0.000 0.000 0.368 389 F C -0.883 174.763 175.800 -0.257 0.000 1.202 389 F CA -0.705 57.122 58.000 -0.289 0.000 1.109 389 F CB 0.333 39.121 39.000 -0.353 0.000 1.418 389 F HN 0.001 nan 8.300 nan 0.000 0.527 390 L N 6.137 127.029 121.223 -0.550 0.000 4.826 390 L HA -0.121 4.219 4.340 -0.000 0.000 0.481 390 L C -0.758 175.820 176.870 -0.486 0.000 1.213 390 L CA -0.453 54.157 54.840 -0.383 0.000 1.067 390 L CB -0.855 41.097 42.059 -0.177 0.000 1.875 390 L HN 0.748 nan 8.230 nan 0.000 0.828 391 C N 2.277 121.356 119.300 -0.368 0.000 2.638 391 C HA 0.160 4.620 4.460 -0.000 0.000 0.410 391 C C 2.012 176.836 174.990 -0.276 0.000 1.404 391 C CA 0.730 59.556 59.018 -0.319 0.000 1.651 391 C CB 0.647 28.292 27.740 -0.159 0.000 2.495 391 C HN 0.866 nan 8.230 nan 0.000 0.606 392 S N 3.235 118.675 115.700 -0.435 0.000 2.402 392 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 392 S C 1.828 176.360 174.600 -0.113 0.000 1.030 392 S CA 1.800 59.796 58.200 -0.341 0.000 1.003 392 S CB -0.251 62.577 63.200 -0.620 0.000 0.813 392 S HN 0.981 nan 8.310 nan 0.000 0.477 393 C N 0.767 120.066 119.300 -0.002 0.000 2.793 393 C HA 0.049 4.509 4.460 -0.000 0.000 0.285 393 C C 2.991 177.997 174.990 0.026 0.000 1.325 393 C CA 0.745 59.818 59.018 0.091 0.000 1.694 393 C CB -1.057 26.806 27.740 0.206 0.000 2.151 393 C HN 0.794 nan 8.230 nan 0.000 0.532 394 C N -0.001 119.306 119.300 0.010 0.000 2.791 394 C HA 0.451 4.911 4.460 -0.000 0.000 0.270 394 C C 1.392 176.363 174.990 -0.032 0.000 1.257 394 C CA 0.532 59.545 59.018 -0.007 0.000 1.699 394 C CB -1.320 26.419 27.740 -0.002 0.000 1.904 394 C HN 0.682 nan 8.230 nan 0.000 0.603 395 S N -0.132 115.532 115.700 -0.060 0.000 3.476 395 S HA -0.198 4.272 4.470 -0.000 0.000 0.309 395 S C 0.062 174.614 174.600 -0.081 0.000 1.222 395 S CA 1.050 59.205 58.200 -0.075 0.000 0.922 395 S CB -1.396 61.777 63.200 -0.044 0.000 1.023 395 S HN 0.880 nan 8.310 nan 0.000 0.591 396 K N 1.573 121.920 120.400 -0.089 0.000 2.416 396 K HA 0.311 4.631 4.320 -0.000 0.000 0.283 396 K C 0.463 176.983 176.600 -0.133 0.000 1.037 396 K CA -0.125 56.110 56.287 -0.087 0.000 0.995 396 K CB 0.368 32.825 32.500 -0.072 0.000 0.938 396 K HN 0.420 nan 8.250 nan 0.000 0.475 397 C N 5.486 124.726 119.300 -0.100 0.000 2.611 397 C HA 0.078 4.538 4.460 -0.000 0.000 0.416 397 C C 1.142 176.047 174.990 -0.142 0.000 1.366 397 C CA -0.235 58.718 59.018 -0.108 0.000 1.761 397 C CB -1.130 26.586 27.740 -0.039 0.000 2.619 397 C HN 0.876 nan 8.230 nan 0.000 0.606 398 L N 5.947 127.026 121.223 -0.240 0.000 2.728 398 L HA 0.301 4.641 4.340 -0.000 0.000 0.238 398 L C 0.345 177.232 176.870 0.027 0.000 1.143 398 L CA -0.292 54.396 54.840 -0.254 0.000 0.937 398 L CB -0.349 41.266 42.059 -0.740 0.000 1.225 398 L HN 0.579 nan 8.230 nan 0.000 0.507 399 I N 1.291 121.931 120.570 0.117 0.000 2.587 399 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 399 I C 1.454 177.614 176.117 0.072 0.000 1.134 399 I CA 0.948 62.324 61.300 0.127 0.000 1.410 399 I CB 0.511 38.565 38.000 0.090 0.000 1.392 399 I HN 0.300 nan 8.210 nan 0.000 0.545 400 G N 3.869 112.714 108.800 0.076 0.000 2.143 400 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 400 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 400 G C 0.171 175.117 174.900 0.077 0.000 0.991 400 G CA -0.307 44.834 45.100 0.068 0.000 0.689 400 G HN 0.496 nan 8.290 nan 0.000 0.522 401 Q N -0.662 119.199 119.800 0.103 0.000 2.416 401 Q HA 0.720 5.060 4.340 -0.000 0.000 0.279 401 Q C 0.328 176.434 176.000 0.177 0.000 1.101 401 Q CA -0.094 55.765 55.803 0.094 0.000 0.830 401 Q CB 1.195 29.957 28.738 0.039 0.000 1.402 401 Q HN 0.730 nan 8.270 nan 0.000 0.445 402 K N 1.052 121.524 120.400 0.120 0.000 2.382 402 K HA 0.456 4.776 4.320 -0.000 0.000 0.275 402 K C -0.322 176.375 176.600 0.162 0.000 1.009 402 K CA 0.174 56.526 56.287 0.109 0.000 0.970 402 K CB -0.390 32.120 32.500 0.017 0.000 0.934 402 K HN 0.508 nan 8.250 nan 0.000 0.479 403 F N -1.623 118.283 119.950 -0.074 0.000 2.601 403 F HA 0.727 5.255 4.527 0.001 0.000 0.309 403 F C -0.643 175.086 175.800 -0.118 0.000 1.089 403 F CA -1.883 56.033 58.000 -0.140 0.000 0.940 403 F CB 1.732 40.596 39.000 -0.227 0.000 1.273 403 F HN 0.292 nan 8.300 nan 0.000 0.450 404 M N 4.160 123.725 119.600 -0.059 0.000 2.006 404 M HA 0.393 4.873 4.480 -0.000 0.000 0.314 404 M C -2.798 173.528 176.300 0.043 0.000 0.926 404 M CA -1.584 53.664 55.300 -0.086 0.000 0.906 404 M CB 1.751 34.356 32.600 0.008 0.000 1.422 404 M HN 0.287 nan 8.290 nan 0.000 0.397 405 P HA 0.237 nan 4.420 nan 0.000 0.287 405 P C -0.797 176.567 177.300 0.106 0.000 1.294 405 P CA -0.352 62.741 63.100 -0.011 0.000 0.776 405 P CB 0.875 32.429 31.700 -0.244 0.000 0.889 406 V N 4.637 124.660 119.914 0.182 0.000 2.304 406 V HA 0.152 4.272 4.120 -0.000 0.000 0.278 406 V C 0.763 176.952 176.094 0.158 0.000 1.018 406 V CA -0.314 62.113 62.300 0.211 0.000 0.814 406 V CB -0.130 31.878 31.823 0.309 0.000 1.021 406 V HN 0.694 nan 8.190 nan 0.000 0.440 407 E N 3.313 123.628 120.200 0.191 0.000 3.289 407 E HA -0.333 4.017 4.350 -0.000 0.000 0.386 407 E C 1.546 178.060 176.600 -0.144 0.000 1.526 407 E CA 1.462 57.981 56.400 0.200 0.000 1.519 407 E CB -1.106 28.704 29.700 0.183 0.000 1.657 407 E HN 0.815 nan 8.360 nan 0.000 0.479 408 G N 0.757 109.369 108.800 -0.314 0.000 2.848 408 G HA2 0.158 4.118 3.960 -0.000 0.000 0.208 408 G HA3 0.158 4.118 3.960 -0.000 0.000 0.208 408 G C 0.762 175.488 174.900 -0.291 0.000 1.152 408 G CA 0.464 45.105 45.100 -0.765 0.000 0.789 408 G HN 0.074 nan 8.290 nan 0.000 0.531 409 M N 0.582 120.086 119.600 -0.161 0.000 2.342 409 M HA 0.508 4.987 4.480 -0.000 0.000 0.332 409 M C -0.503 175.605 176.300 -0.321 0.000 1.166 409 M CA -0.720 54.432 55.300 -0.247 0.000 1.086 409 M CB 2.270 34.714 32.600 -0.260 0.000 1.541 409 M HN -0.083 nan 8.290 nan 0.000 0.462 410 V N -0.551 118.992 119.914 -0.619 0.000 2.760 410 V HA 0.695 4.815 4.120 -0.000 0.000 0.309 410 V C -1.409 174.203 176.094 -0.804 0.000 1.077 410 V CA -0.878 61.088 62.300 -0.557 0.000 0.910 410 V CB 1.597 33.063 31.823 -0.594 0.000 1.008 410 V HN 0.703 nan 8.190 nan 0.000 0.424 411 F N 1.743 121.608 119.950 -0.142 0.000 2.561 411 F HA 0.609 5.137 4.527 0.001 0.000 0.321 411 F C 1.383 177.111 175.800 -0.121 0.000 1.065 411 F CA -0.426 57.497 58.000 -0.129 0.000 0.934 411 F CB 1.914 40.860 39.000 -0.090 0.000 1.215 411 F HN 0.838 nan 8.300 nan 0.000 0.471 412 C N -1.408 117.936 119.300 0.072 0.000 2.514 412 C HA 0.436 4.896 4.460 -0.000 0.000 0.271 412 C C 0.667 175.671 174.990 0.023 0.000 1.399 412 C CA 0.302 59.326 59.018 0.009 0.000 1.765 412 C CB -1.644 26.081 27.740 -0.024 0.000 1.893 412 C HN 0.730 nan 8.230 nan 0.000 0.531 413 S N -2.736 112.989 115.700 0.042 0.000 2.636 413 S HA 0.615 5.084 4.470 -0.000 0.000 0.268 413 S C 0.817 175.392 174.600 -0.042 0.000 1.159 413 S CA 0.026 58.224 58.200 -0.004 0.000 0.815 413 S CB 1.107 64.300 63.200 -0.010 0.000 1.130 413 S HN 1.257 nan 8.310 nan 0.000 0.471 414 V N 0.174 120.053 119.914 -0.059 0.000 2.257 414 V HA -0.145 3.974 4.120 -0.000 0.000 0.257 414 V C 1.712 177.721 176.094 -0.142 0.000 1.077 414 V CA 3.529 65.777 62.300 -0.086 0.000 1.063 414 V CB -1.462 30.322 31.823 -0.065 0.000 0.664 414 V HN 1.207 nan 8.190 nan 0.000 0.450 415 E N -5.333 114.774 120.200 -0.156 0.000 1.910 415 E HA -0.140 4.210 4.350 -0.000 0.000 0.257 415 E C 1.239 177.778 176.600 -0.103 0.000 1.040 415 E CA 0.759 57.099 56.400 -0.100 0.000 1.879 415 E CB -1.258 28.405 29.700 -0.061 0.000 3.543 415 E HN 0.470 nan 8.360 nan 0.000 0.985 416 C N 2.066 121.315 119.300 -0.085 0.000 2.467 416 C HA 0.127 4.587 4.460 -0.000 0.000 0.279 416 C C 2.428 177.237 174.990 -0.300 0.000 1.347 416 C CA 1.310 60.305 59.018 -0.038 0.000 1.748 416 C CB -0.660 27.166 27.740 0.143 0.000 1.977 416 C HN 0.414 nan 8.230 nan 0.000 0.501 417 K N 1.700 121.712 120.400 -0.648 0.000 2.057 417 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 417 K C 2.341 178.541 176.600 -0.667 0.000 1.049 417 K CA 2.067 57.566 56.287 -1.312 0.000 0.931 417 K CB -0.187 31.807 32.500 -0.844 0.000 0.714 417 K HN 0.401 nan 8.250 nan 0.000 0.440 418 K N 1.414 121.601 120.400 -0.356 0.000 2.211 418 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 418 K C 1.980 178.485 176.600 -0.159 0.000 1.050 418 K CA 1.528 57.689 56.287 -0.210 0.000 0.945 418 K CB -0.546 31.871 32.500 -0.139 0.000 0.732 418 K HN 0.328 nan 8.250 nan 0.000 0.451 419 R N -0.988 119.421 120.500 -0.152 0.000 2.189 419 R HA 0.164 4.504 4.340 -0.000 0.000 0.223 419 R C 0.897 177.162 176.300 -0.059 0.000 1.092 419 R CA 0.728 56.780 56.100 -0.079 0.000 0.989 419 R CB -0.224 30.051 30.300 -0.042 0.000 0.876 419 R HN 0.438 nan 8.270 nan 0.000 0.457 420 M N 0.000 119.534 119.600 -0.111 0.000 2.572 420 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 420 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 420 M CB 0.000 32.691 32.600 0.152 0.000 1.302 420 M HN 0.000 nan 8.290 nan 0.000 0.411