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 3hvz_1_D DATA FIRST_RESID 396 DATA SEQUENCE EEVFVFTPKG DVISLPIGST VIDFAYAIHS AVGNRXIGAK VDGRIVPIDY DATA SEQUENCE KVKTGEIIDV LTTK 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 396 E HA 0.000 nan 4.350 nan 0.000 0.291 396 E C 0.000 176.542 176.600 -0.097 0.000 1.382 396 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 396 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 397 E N 0.502 120.606 120.200 -0.160 0.000 2.317 397 E HA 0.589 4.936 4.350 -0.007 0.000 0.270 397 E C -1.062 175.200 176.600 -0.563 0.000 0.885 397 E CA -0.797 55.393 56.400 -0.350 0.000 0.760 397 E CB 2.936 32.382 29.700 -0.424 0.000 1.227 397 E HN 0.178 nan 8.360 nan 0.000 0.434 398 V N -0.711 118.846 119.914 -0.595 0.000 2.815 398 V HA 0.674 4.790 4.120 -0.007 0.000 0.314 398 V C -0.998 174.655 176.094 -0.734 0.000 1.064 398 V CA -0.735 61.258 62.300 -0.512 0.000 0.952 398 V CB 1.031 32.735 31.823 -0.198 0.000 1.020 398 V HN 0.497 nan 8.190 nan 0.000 0.439 399 F N 3.642 123.577 119.950 -0.026 0.000 2.445 399 F HA 0.750 5.274 4.527 -0.006 0.000 0.348 399 F C 0.208 175.924 175.800 -0.140 0.000 1.125 399 F CA -0.735 57.205 58.000 -0.099 0.000 0.983 399 F CB 1.803 40.733 39.000 -0.117 0.000 1.198 399 F HN 0.677 nan 8.300 nan 0.000 0.436 400 V N -0.614 119.281 119.914 -0.031 0.000 3.166 400 V HA 0.712 4.828 4.120 -0.007 0.000 0.317 400 V C -0.997 174.982 176.094 -0.192 0.000 1.136 400 V CA -1.206 61.085 62.300 -0.015 0.000 1.035 400 V CB 2.263 34.100 31.823 0.023 0.000 1.110 400 V HN 0.429 nan 8.190 nan 0.000 0.450 401 F N -0.043 119.970 119.950 0.105 0.000 2.546 401 F HA 0.725 5.252 4.527 -0.000 0.000 0.320 401 F C 0.793 176.687 175.800 0.156 0.000 1.076 401 F CA -0.320 57.762 58.000 0.136 0.000 0.928 401 F CB 2.194 41.241 39.000 0.078 0.000 1.189 401 F HN 0.857 nan 8.300 nan 0.000 0.465 402 T N -1.393 113.413 114.554 0.421 0.000 2.874 402 T HA 0.297 4.643 4.350 -0.007 0.000 0.281 402 T C -2.151 172.692 174.700 0.239 0.000 0.994 402 T CA -1.866 60.456 62.100 0.370 0.000 1.015 402 T CB 1.440 70.480 68.868 0.285 0.000 1.028 402 T HN 0.285 nan 8.240 nan 0.000 0.523 403 P HA -0.024 nan 4.420 nan 0.000 0.221 403 P C 1.275 178.624 177.300 0.083 0.000 1.145 403 P CA 0.818 63.974 63.100 0.093 0.000 0.795 403 P CB 0.106 31.845 31.700 0.066 0.000 0.775 404 K N -0.958 119.506 120.400 0.107 0.000 2.228 404 K HA 0.014 4.330 4.320 -0.007 0.000 0.202 404 K C 1.171 177.833 176.600 0.103 0.000 1.051 404 K CA 1.301 57.640 56.287 0.087 0.000 0.960 404 K CB -0.325 32.225 32.500 0.083 0.000 0.743 404 K HN 0.185 nan 8.250 nan 0.000 0.458 405 G N 0.988 109.892 108.800 0.174 0.000 2.175 405 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.182 405 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.182 405 G C -0.774 174.352 174.900 0.378 0.000 1.003 405 G CA -0.095 45.144 45.100 0.230 0.000 0.666 405 G HN 0.336 nan 8.290 nan 0.000 0.506 406 D N 0.492 121.064 120.400 0.287 0.000 2.264 406 D HA 0.462 5.098 4.640 -0.007 0.000 0.249 406 D C 0.582 176.954 176.300 0.119 0.000 1.070 406 D CA -0.098 54.019 54.000 0.195 0.000 0.912 406 D CB 2.244 43.114 40.800 0.116 0.000 1.193 406 D HN 0.074 nan 8.370 nan 0.000 0.427 407 V N 2.761 122.654 119.914 -0.034 0.000 2.461 407 V HA 0.212 4.328 4.120 -0.007 0.000 0.275 407 V C 0.300 176.349 176.094 -0.075 0.000 1.047 407 V CA -0.619 61.526 62.300 -0.260 0.000 0.955 407 V CB 1.016 32.685 31.823 -0.257 0.000 0.988 407 V HN 0.372 nan 8.190 nan 0.000 0.471 408 I N 4.871 125.417 120.570 -0.040 0.000 2.418 408 I HA 0.649 4.815 4.170 -0.007 0.000 0.287 408 I C 0.183 176.339 176.117 0.064 0.000 1.008 408 I CA -0.011 61.316 61.300 0.044 0.000 1.104 408 I CB 2.001 40.050 38.000 0.081 0.000 1.264 408 I HN 0.607 nan 8.210 nan 0.000 0.438 409 S N 7.689 123.427 115.700 0.064 0.000 2.480 409 S HA 0.856 5.322 4.470 -0.007 0.000 0.286 409 S C -0.586 173.971 174.600 -0.071 0.000 1.180 409 S CA -0.697 57.497 58.200 -0.011 0.000 1.075 409 S CB 0.858 64.122 63.200 0.106 0.000 0.996 409 S HN 0.676 nan 8.310 nan 0.000 0.487 410 L N 2.674 123.806 121.223 -0.153 0.000 2.371 410 L HA 0.642 4.978 4.340 -0.007 0.000 0.262 410 L C -2.508 174.275 176.870 -0.145 0.000 1.006 410 L CA -2.852 51.931 54.840 -0.095 0.000 0.818 410 L CB 2.564 44.611 42.059 -0.021 0.000 1.354 410 L HN 0.448 nan 8.230 nan 0.000 0.415 411 P HA 0.058 nan 4.420 nan 0.000 0.271 411 P C -0.361 176.881 177.300 -0.097 0.000 1.218 411 P CA -0.300 62.742 63.100 -0.096 0.000 0.780 411 P CB 1.096 32.761 31.700 -0.059 0.000 0.901 412 I N 2.057 122.565 120.570 -0.104 0.000 2.845 412 I HA 0.169 4.335 4.170 -0.007 0.000 0.296 412 I C 1.417 177.494 176.117 -0.068 0.000 1.216 412 I CA 1.826 63.071 61.300 -0.091 0.000 1.438 412 I CB -0.816 37.138 38.000 -0.077 0.000 1.342 412 I HN 0.826 nan 8.210 nan 0.000 0.577 413 G N 3.846 112.605 108.800 -0.069 0.000 2.213 413 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.226 413 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.226 413 G C 0.452 175.323 174.900 -0.049 0.000 0.992 413 G CA 0.123 45.187 45.100 -0.060 0.000 0.632 413 G HN 0.858 nan 8.290 nan 0.000 0.511 414 S N 1.341 117.017 115.700 -0.039 0.000 2.572 414 S HA 0.555 5.021 4.470 -0.007 0.000 0.279 414 S C 0.848 175.449 174.600 0.003 0.000 1.341 414 S CA 0.567 58.764 58.200 -0.005 0.000 1.043 414 S CB 1.350 64.559 63.200 0.015 0.000 0.887 414 S HN 1.194 nan 8.310 nan 0.000 0.516 415 T N -1.688 112.891 114.554 0.041 0.000 2.910 415 T HA 0.392 4.739 4.350 -0.007 0.000 0.279 415 T C 1.562 176.345 174.700 0.137 0.000 0.989 415 T CA -0.335 61.803 62.100 0.063 0.000 0.968 415 T CB 0.638 69.547 68.868 0.068 0.000 1.135 415 T HN 0.477 nan 8.240 nan 0.000 0.562 416 V N -0.471 119.539 119.914 0.161 0.000 2.594 416 V HA -0.022 4.094 4.120 -0.007 0.000 0.253 416 V C 2.227 178.464 176.094 0.239 0.000 1.069 416 V CA 1.201 63.617 62.300 0.193 0.000 1.082 416 V CB -1.349 30.555 31.823 0.136 0.000 0.680 416 V HN 0.823 nan 8.190 nan 0.000 0.469 417 I N 0.744 121.427 120.570 0.188 0.000 2.179 417 I HA -0.170 3.996 4.170 -0.007 0.000 0.242 417 I C 2.570 178.847 176.117 0.267 0.000 1.088 417 I CA 2.073 63.497 61.300 0.206 0.000 1.357 417 I CB -0.631 37.491 38.000 0.204 0.000 1.051 417 I HN 0.291 nan 8.210 nan 0.000 0.409 418 D N 0.646 121.177 120.400 0.218 0.000 2.123 418 D HA -0.236 4.400 4.640 -0.007 0.000 0.196 418 D C 1.957 178.373 176.300 0.193 0.000 0.992 418 D CA 1.443 55.556 54.000 0.188 0.000 0.833 418 D CB -0.347 40.523 40.800 0.116 0.000 0.954 418 D HN 0.313 nan 8.370 nan 0.000 0.455 419 F N 1.856 121.847 119.950 0.068 0.000 2.102 419 F HA -0.154 4.369 4.527 -0.007 0.000 0.298 419 F C 2.304 178.126 175.800 0.037 0.000 1.105 419 F CA 1.699 59.727 58.000 0.047 0.000 1.239 419 F CB -0.224 38.803 39.000 0.045 0.000 0.991 419 F HN -0.071 nan 8.300 nan 0.000 0.474 420 A N -0.138 122.749 122.820 0.111 0.000 1.873 420 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 420 A C 2.044 179.486 177.584 -0.236 0.000 1.193 420 A CA 2.081 54.053 52.037 -0.108 0.000 0.629 420 A CB -1.734 17.199 19.000 -0.111 0.000 0.826 420 A HN 0.576 nan 8.150 nan 0.000 0.447 421 Y N -0.233 120.037 120.300 -0.050 0.000 2.352 421 Y HA 0.017 4.563 4.550 -0.006 0.000 0.292 421 Y C 2.817 178.647 175.900 -0.117 0.000 1.136 421 Y CA 0.578 58.638 58.100 -0.067 0.000 1.227 421 Y CB -0.464 37.972 38.460 -0.040 0.000 0.991 421 Y HN 0.346 nan 8.280 nan 0.000 0.545 422 A N 0.544 123.351 122.820 -0.023 0.000 1.930 422 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 422 A C 2.169 179.657 177.584 -0.161 0.000 1.175 422 A CA 1.794 53.776 52.037 -0.092 0.000 0.627 422 A CB -1.123 17.812 19.000 -0.109 0.000 0.815 422 A HN 0.587 nan 8.150 nan 0.000 0.443 423 I N -4.807 115.591 120.570 -0.287 0.000 2.406 423 I HA 0.165 4.331 4.170 -0.007 0.000 0.249 423 I C 0.847 176.952 176.117 -0.020 0.000 1.122 423 I CA 1.231 62.402 61.300 -0.215 0.000 1.431 423 I CB -0.184 37.605 38.000 -0.351 0.000 1.087 423 I HN 0.349 nan 8.210 nan 0.000 0.424 424 H N -0.884 118.107 119.070 -0.132 0.000 3.120 424 H HA 0.220 4.772 4.556 -0.007 0.000 0.314 424 H C 0.466 175.769 175.328 -0.043 0.000 1.151 424 H CA -0.110 55.899 56.048 -0.066 0.000 1.404 424 H CB 1.260 30.984 29.762 -0.064 0.000 2.031 424 H HN -0.070 nan 8.280 nan 0.000 0.513 425 S N 2.373 117.948 115.700 -0.209 0.000 2.374 425 S HA -0.252 4.214 4.470 -0.007 0.000 0.227 425 S C 2.178 176.840 174.600 0.103 0.000 1.037 425 S CA 1.589 59.822 58.200 0.055 0.000 1.024 425 S CB -0.330 62.871 63.200 0.001 0.000 0.861 425 S HN 0.677 nan 8.310 nan 0.000 0.456 426 A N 0.729 123.729 122.820 0.300 0.000 1.940 426 A HA -0.077 4.239 4.320 -0.007 0.000 0.219 426 A C 2.385 179.989 177.584 0.033 0.000 1.176 426 A CA 1.757 53.906 52.037 0.186 0.000 0.631 426 A CB -0.908 18.210 19.000 0.196 0.000 0.814 426 A HN 0.455 nan 8.150 nan 0.000 0.446 427 V N -0.167 119.747 119.914 0.001 0.000 2.379 427 V HA 0.006 4.122 4.120 -0.007 0.000 0.245 427 V C 2.277 178.237 176.094 -0.223 0.000 1.044 427 V CA 2.441 64.691 62.300 -0.084 0.000 1.036 427 V CB -0.972 30.813 31.823 -0.062 0.000 0.664 427 V HN 0.469 nan 8.190 nan 0.000 0.453 428 G N 0.043 108.558 108.800 -0.476 0.000 2.418 428 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.217 428 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.217 428 G C 1.368 175.863 174.900 -0.676 0.000 1.158 428 G CA 1.141 45.571 45.100 -1.117 0.000 0.771 428 G HN 0.650 nan 8.290 nan 0.000 0.545 429 N N -0.474 118.058 118.700 -0.279 0.000 2.396 429 N HA 0.058 4.794 4.740 -0.007 0.000 0.180 429 N C 1.133 176.639 175.510 -0.008 0.000 1.028 429 N CA 0.159 53.213 53.050 0.007 0.000 0.893 429 N CB 0.175 38.727 38.487 0.108 0.000 0.967 429 N HN 0.145 nan 8.380 nan 0.000 0.440 433 G N 1.283 110.089 108.800 0.010 0.000 2.488 433 G HA2 0.857 4.813 3.960 -0.007 0.000 0.301 433 G HA3 0.857 4.813 3.960 -0.007 0.000 0.301 433 G C -2.076 172.828 174.900 0.007 0.000 1.339 433 G CA -0.192 44.913 45.100 0.007 0.000 0.803 433 G HN 0.921 nan 8.290 nan 0.000 0.482 434 A N -0.358 122.457 122.820 -0.009 0.000 2.594 434 A HA 0.800 5.116 4.320 -0.007 0.000 0.296 434 A C -1.209 176.336 177.584 -0.065 0.000 1.061 434 A CA -0.643 51.381 52.037 -0.022 0.000 0.689 434 A CB 1.661 20.658 19.000 -0.005 0.000 1.280 434 A HN 0.603 nan 8.150 nan 0.000 0.406 435 K N 0.941 121.296 120.400 -0.075 0.000 2.345 435 K HA 0.640 4.956 4.320 -0.007 0.000 0.255 435 K C -1.371 175.149 176.600 -0.134 0.000 0.934 435 K CA -0.667 55.558 56.287 -0.103 0.000 0.801 435 K CB 2.476 34.935 32.500 -0.068 0.000 1.137 435 K HN 0.398 nan 8.250 nan 0.000 0.424 436 V N 3.527 123.330 119.914 -0.185 0.000 2.378 436 V HA 0.102 4.218 4.120 -0.007 0.000 0.288 436 V C -0.451 175.568 176.094 -0.126 0.000 1.016 436 V CA -0.623 61.569 62.300 -0.180 0.000 0.840 436 V CB 1.275 32.922 31.823 -0.293 0.000 0.994 436 V HN 0.872 nan 8.190 nan 0.000 0.431 437 D N 4.514 124.866 120.400 -0.079 0.000 2.708 437 D HA -0.195 4.441 4.640 -0.007 0.000 0.236 437 D C 1.340 177.604 176.300 -0.060 0.000 1.146 437 D CA 1.737 55.704 54.000 -0.056 0.000 0.662 437 D CB -1.133 39.642 40.800 -0.041 0.000 1.059 437 D HN 1.370 nan 8.370 nan 0.000 0.428 438 G N -0.523 108.240 108.800 -0.062 0.000 2.205 438 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.261 438 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.261 438 G C 0.391 175.253 174.900 -0.063 0.000 0.980 438 G CA 0.559 45.627 45.100 -0.054 0.000 0.632 438 G HN 0.668 nan 8.290 nan 0.000 0.533 439 R N 0.284 120.732 120.500 -0.087 0.000 2.589 439 R HA 0.619 4.955 4.340 -0.007 0.000 0.293 439 R C 0.345 176.571 176.300 -0.123 0.000 0.963 439 R CA -1.082 54.962 56.100 -0.093 0.000 0.905 439 R CB 0.514 30.757 30.300 -0.096 0.000 1.144 439 R HN 0.050 nan 8.270 nan 0.000 0.459 440 I N 5.070 125.581 120.570 -0.098 0.000 2.648 440 I HA 0.040 4.206 4.170 -0.007 0.000 0.284 440 I C 0.504 176.537 176.117 -0.139 0.000 1.153 440 I CA 0.379 61.620 61.300 -0.098 0.000 1.426 440 I CB 0.745 38.709 38.000 -0.060 0.000 1.381 440 I HN 0.430 nan 8.210 nan 0.000 0.571 441 V N 5.365 125.181 119.914 -0.164 0.000 3.130 441 V HA 0.703 4.819 4.120 -0.007 0.000 0.310 441 V C -2.654 173.398 176.094 -0.070 0.000 1.158 441 V CA -1.868 60.309 62.300 -0.203 0.000 1.029 441 V CB 1.717 33.213 31.823 -0.546 0.000 1.057 441 V HN 0.590 nan 8.190 nan 0.000 0.436 442 P HA 0.332 nan 4.420 nan 0.000 0.274 442 P C 0.929 178.281 177.300 0.087 0.000 1.231 442 P CA -0.309 62.824 63.100 0.055 0.000 0.790 442 P CB 0.964 32.713 31.700 0.081 0.000 0.951 443 I N 1.837 122.449 120.570 0.070 0.000 2.315 443 I HA -0.218 3.948 4.170 -0.007 0.000 0.251 443 I C 1.348 177.531 176.117 0.110 0.000 1.125 443 I CA 1.839 63.188 61.300 0.081 0.000 1.392 443 I CB -1.324 36.715 38.000 0.066 0.000 1.065 443 I HN 0.460 nan 8.210 nan 0.000 0.424 444 D N -1.091 119.372 120.400 0.105 0.000 2.336 444 D HA -0.127 4.509 4.640 -0.007 0.000 0.228 444 D C 0.663 177.027 176.300 0.107 0.000 1.120 444 D CA -0.552 53.504 54.000 0.094 0.000 0.839 444 D CB -1.126 39.711 40.800 0.061 0.000 0.932 444 D HN 0.277 nan 8.370 nan 0.000 0.509 445 Y N 2.146 122.454 120.300 0.013 0.000 2.717 445 Y HA 0.068 4.614 4.550 -0.007 0.000 0.330 445 Y C 0.227 176.128 175.900 0.003 0.000 1.217 445 Y CA -0.064 58.038 58.100 0.003 0.000 1.506 445 Y CB 0.496 38.952 38.460 -0.007 0.000 1.268 445 Y HN -0.247 nan 8.280 nan 0.000 0.561 446 K N 6.655 126.729 120.400 -0.543 0.000 2.276 446 K HA 0.353 4.669 4.320 -0.007 0.000 0.285 446 K C -0.544 175.697 176.600 -0.598 0.000 1.062 446 K CA -0.650 55.393 56.287 -0.406 0.000 0.918 446 K CB 0.708 33.036 32.500 -0.286 0.000 1.055 446 K HN 0.591 nan 8.250 nan 0.000 0.477 447 V N 0.620 120.394 119.914 -0.233 0.000 3.083 447 V HA 0.448 4.564 4.120 -0.007 0.000 0.306 447 V C -0.271 175.780 176.094 -0.073 0.000 1.077 447 V CA -0.571 61.678 62.300 -0.084 0.000 1.073 447 V CB 0.897 32.737 31.823 0.029 0.000 1.081 447 V HN 0.831 nan 8.190 nan 0.000 0.474 448 K N 0.140 120.544 120.400 0.007 0.000 2.477 448 K HA 0.507 4.823 4.320 -0.007 0.000 0.255 448 K C -0.502 176.136 176.600 0.062 0.000 0.952 448 K CA -0.591 55.703 56.287 0.012 0.000 0.826 448 K CB 1.678 34.186 32.500 0.014 0.000 1.331 448 K HN 0.610 nan 8.250 nan 0.000 0.437 449 T N 1.272 115.867 114.554 0.070 0.000 2.867 449 T HA 0.149 4.495 4.350 -0.007 0.000 0.290 449 T C 1.255 176.071 174.700 0.194 0.000 1.025 449 T CA 1.928 64.118 62.100 0.150 0.000 1.146 449 T CB 0.051 69.037 68.868 0.196 0.000 1.024 449 T HN 0.990 nan 8.240 nan 0.000 0.519 450 G N 2.960 111.942 108.800 0.303 0.000 2.258 450 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.233 450 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.233 450 G C -0.026 175.037 174.900 0.273 0.000 1.006 450 G CA -0.088 45.214 45.100 0.336 0.000 0.620 450 G HN 0.721 nan 8.290 nan 0.000 0.511 451 E N 0.287 120.610 120.200 0.204 0.000 2.392 451 E HA 0.447 4.793 4.350 -0.007 0.000 0.264 451 E C -0.071 176.609 176.600 0.132 0.000 1.024 451 E CA -0.125 56.349 56.400 0.124 0.000 0.903 451 E CB 1.074 30.830 29.700 0.093 0.000 0.963 451 E HN 0.386 nan 8.360 nan 0.000 0.432 452 I N 3.966 124.566 120.570 0.050 0.000 2.304 452 I HA 0.103 4.269 4.170 -0.007 0.000 0.291 452 I C -0.365 175.698 176.117 -0.090 0.000 1.018 452 I CA -0.394 60.925 61.300 0.033 0.000 1.260 452 I CB 0.608 38.612 38.000 0.007 0.000 1.390 452 I HN 0.260 nan 8.210 nan 0.000 0.475 453 I N 5.354 125.782 120.570 -0.237 0.000 2.307 453 I HA 0.222 4.388 4.170 -0.007 0.000 0.289 453 I C -0.189 175.819 176.117 -0.183 0.000 1.021 453 I CA -0.364 60.675 61.300 -0.435 0.000 1.224 453 I CB 0.759 37.958 38.000 -1.335 0.000 1.376 453 I HN 0.489 nan 8.210 nan 0.000 0.470 454 D N 6.888 127.243 120.400 -0.076 0.000 2.454 454 D HA 0.263 4.899 4.640 -0.007 0.000 0.225 454 D C -0.585 175.737 176.300 0.037 0.000 1.081 454 D CA -0.319 53.693 54.000 0.019 0.000 0.864 454 D CB 1.313 42.113 40.800 -0.000 0.000 1.040 454 D HN 0.151 nan 8.370 nan 0.000 0.517 455 V N 4.537 124.518 119.914 0.112 0.000 2.488 455 V HA 0.177 4.293 4.120 -0.007 0.000 0.277 455 V C 0.231 176.352 176.094 0.046 0.000 1.046 455 V CA -0.513 61.843 62.300 0.094 0.000 0.986 455 V CB 0.904 32.813 31.823 0.144 0.000 0.989 455 V HN 0.410 nan 8.190 nan 0.000 0.475 456 L N 6.013 127.250 121.223 0.023 0.000 2.276 456 L HA 0.560 4.896 4.340 -0.007 0.000 0.286 456 L C 0.619 177.492 176.870 0.006 0.000 1.061 456 L CA 0.480 55.326 54.840 0.011 0.000 0.807 456 L CB 1.452 43.512 42.059 0.003 0.000 1.177 456 L HN 0.879 nan 8.230 nan 0.000 0.429 457 T N -1.722 112.833 114.554 0.002 0.000 2.942 457 T HA 0.492 4.838 4.350 -0.007 0.000 0.289 457 T C 0.080 174.778 174.700 -0.002 0.000 1.044 457 T CA -0.781 61.317 62.100 -0.004 0.000 1.023 457 T CB 1.548 70.410 68.868 -0.009 0.000 1.123 457 T HN 0.462 nan 8.240 nan 0.000 0.512 458 T N 1.324 115.877 114.554 -0.002 0.000 2.851 458 T HA 0.339 4.685 4.350 -0.007 0.000 0.298 458 T C 0.283 174.982 174.700 -0.001 0.000 0.977 458 T CA -0.389 61.712 62.100 0.000 0.000 1.126 458 T CB -0.153 68.716 68.868 0.002 0.000 0.916 458 T HN 0.580 nan 8.240 nan 0.000 0.529 459 K N 0.000 120.400 120.400 -0.001 0.000 2.780 459 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 459 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 459 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543