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_B 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 0.000 176.636 176.600 0.059 0.000 1.382 396 E CA 0.000 56.427 56.400 0.046 0.000 0.976 396 E CB 0.000 29.727 29.700 0.044 0.000 0.812 397 E N -0.174 120.092 120.200 0.109 0.000 2.449 397 E HA 0.588 4.944 4.350 0.010 0.000 0.278 397 E C -1.322 175.401 176.600 0.205 0.000 0.992 397 E CA -1.048 55.425 56.400 0.121 0.000 0.807 397 E CB 2.916 32.696 29.700 0.132 0.000 1.350 397 E HN 0.446 nan 8.360 nan 0.000 0.462 398 V N -1.514 118.479 119.914 0.132 0.000 2.864 398 V HA 0.714 4.839 4.120 0.010 0.000 0.314 398 V C -0.987 175.218 176.094 0.186 0.000 1.073 398 V CA -0.781 61.639 62.300 0.201 0.000 0.956 398 V CB 1.124 32.988 31.823 0.068 0.000 1.023 398 V HN 0.592 nan 8.190 nan 0.000 0.435 399 F N 2.371 122.285 119.950 -0.060 0.000 2.539 399 F HA 0.776 5.306 4.527 0.005 0.000 0.318 399 F C 0.056 175.756 175.800 -0.166 0.000 1.135 399 F CA -0.941 57.001 58.000 -0.097 0.000 0.915 399 F CB 2.334 41.256 39.000 -0.129 0.000 1.176 399 F HN 0.703 nan 8.300 nan 0.000 0.440 400 V N -0.296 119.606 119.914 -0.020 0.000 3.113 400 V HA 0.640 4.766 4.120 0.010 0.000 0.316 400 V C -1.008 175.015 176.094 -0.118 0.000 1.125 400 V CA -1.190 61.053 62.300 -0.094 0.000 1.026 400 V CB 2.159 33.960 31.823 -0.036 0.000 1.080 400 V HN 0.566 nan 8.190 nan 0.000 0.444 401 F N -0.129 119.868 119.950 0.079 0.000 2.403 401 F HA 0.654 5.186 4.527 0.008 0.000 0.326 401 F C 0.933 176.794 175.800 0.101 0.000 1.081 401 F CA -0.317 57.738 58.000 0.092 0.000 1.041 401 F CB 2.080 41.113 39.000 0.055 0.000 1.234 401 F HN 0.586 nan 8.300 nan 0.000 0.503 402 T N 3.235 118.024 114.554 0.393 0.000 2.928 402 T HA 0.204 4.560 4.350 0.010 0.000 0.284 402 T C -1.538 173.278 174.700 0.192 0.000 1.008 402 T CA -1.471 60.815 62.100 0.310 0.000 1.057 402 T CB 1.537 70.566 68.868 0.269 0.000 1.018 402 T HN 0.344 nan 8.240 nan 0.000 0.493 403 P HA -0.105 nan 4.420 nan 0.000 0.223 403 P C 1.019 178.345 177.300 0.043 0.000 1.144 403 P CA 1.007 64.146 63.100 0.064 0.000 0.783 403 P CB 0.349 32.081 31.700 0.053 0.000 0.771 404 K N -0.589 119.852 120.400 0.068 0.000 2.243 404 K HA 0.068 4.394 4.320 0.010 0.000 0.201 404 K C 1.395 178.019 176.600 0.039 0.000 1.051 404 K CA 1.407 57.722 56.287 0.046 0.000 0.970 404 K CB -0.124 32.410 32.500 0.056 0.000 0.755 404 K HN 0.183 nan 8.250 nan 0.000 0.465 405 G N 0.506 109.352 108.800 0.076 0.000 2.421 405 G HA2 -0.144 3.822 3.960 0.010 0.000 0.188 405 G HA3 -0.144 3.822 3.960 0.010 0.000 0.188 405 G C -0.635 174.400 174.900 0.225 0.000 1.001 405 G CA -0.129 45.010 45.100 0.065 0.000 0.693 405 G HN 0.318 nan 8.290 nan 0.000 0.479 406 D N 0.711 121.236 120.400 0.209 0.000 2.382 406 D HA 0.428 5.074 4.640 0.010 0.000 0.240 406 D C 0.359 176.831 176.300 0.287 0.000 1.146 406 D CA 0.309 54.439 54.000 0.216 0.000 0.897 406 D CB 2.214 43.099 40.800 0.141 0.000 1.197 406 D HN 0.123 nan 8.370 nan 0.000 0.432 407 V N 2.699 122.739 119.914 0.210 0.000 2.483 407 V HA 0.367 4.493 4.120 0.010 0.000 0.295 407 V C 0.295 176.448 176.094 0.097 0.000 1.035 407 V CA -0.753 61.627 62.300 0.133 0.000 0.896 407 V CB 1.959 33.838 31.823 0.093 0.000 0.986 407 V HN 0.401 nan 8.190 nan 0.000 0.447 408 I N 4.162 124.772 120.570 0.067 0.000 2.582 408 I HA 0.683 4.859 4.170 0.010 0.000 0.292 408 I C -0.241 175.762 176.117 -0.189 0.000 1.066 408 I CA -0.176 61.117 61.300 -0.012 0.000 1.053 408 I CB 2.423 40.442 38.000 0.032 0.000 1.241 408 I HN 0.733 nan 8.210 nan 0.000 0.421 409 S N 7.895 123.339 115.700 -0.426 0.000 2.525 409 S HA 0.868 5.343 4.470 0.010 0.000 0.290 409 S C -0.772 173.545 174.600 -0.472 0.000 1.152 409 S CA -0.657 56.980 58.200 -0.938 0.000 1.072 409 S CB 1.800 64.136 63.200 -1.440 0.000 1.027 409 S HN 0.659 nan 8.310 nan 0.000 0.500 410 L N 2.070 123.049 121.223 -0.405 0.000 2.424 410 L HA 0.622 4.968 4.340 0.010 0.000 0.258 410 L C -2.574 174.220 176.870 -0.126 0.000 0.995 410 L CA -2.630 52.106 54.840 -0.173 0.000 0.821 410 L CB 2.844 44.870 42.059 -0.056 0.000 1.383 410 L HN 0.498 nan 8.230 nan 0.000 0.410 411 P HA 0.086 nan 4.420 nan 0.000 0.272 411 P C -0.352 176.939 177.300 -0.015 0.000 1.223 411 P CA -0.334 62.747 63.100 -0.032 0.000 0.784 411 P CB 1.172 32.857 31.700 -0.025 0.000 0.923 412 I N 1.565 122.136 120.570 0.002 0.000 2.845 412 I HA 0.128 4.304 4.170 0.010 0.000 0.296 412 I C 1.496 177.607 176.117 -0.011 0.000 1.216 412 I CA 2.080 63.381 61.300 0.002 0.000 1.438 412 I CB -0.808 37.197 38.000 0.008 0.000 1.342 412 I HN 0.833 nan 8.210 nan 0.000 0.577 413 G N 3.828 112.615 108.800 -0.023 0.000 2.234 413 G HA2 -0.250 3.716 3.960 0.010 0.000 0.235 413 G HA3 -0.250 3.716 3.960 0.010 0.000 0.235 413 G C 0.576 175.460 174.900 -0.027 0.000 0.997 413 G CA 0.171 45.252 45.100 -0.031 0.000 0.623 413 G HN 0.848 nan 8.290 nan 0.000 0.514 414 S N 1.774 117.467 115.700 -0.013 0.000 2.552 414 S HA 0.461 4.936 4.470 0.010 0.000 0.289 414 S C 0.983 175.591 174.600 0.012 0.000 1.304 414 S CA 0.805 59.012 58.200 0.011 0.000 1.063 414 S CB 0.945 64.161 63.200 0.028 0.000 0.848 414 S HN 1.254 nan 8.310 nan 0.000 0.499 415 T N -0.961 113.619 114.554 0.043 0.000 2.897 415 T HA 0.371 4.726 4.350 0.010 0.000 0.278 415 T C 1.638 176.414 174.700 0.128 0.000 0.981 415 T CA -0.432 61.703 62.100 0.058 0.000 0.973 415 T CB 0.618 69.527 68.868 0.068 0.000 1.092 415 T HN 0.422 nan 8.240 nan 0.000 0.543 416 V N -0.525 119.480 119.914 0.151 0.000 2.720 416 V HA -0.036 4.089 4.120 0.010 0.000 0.256 416 V C 2.287 178.519 176.094 0.230 0.000 1.082 416 V CA 1.196 63.602 62.300 0.176 0.000 1.101 416 V CB -1.465 30.436 31.823 0.131 0.000 0.693 416 V HN 0.823 nan 8.190 nan 0.000 0.479 417 I N 0.724 121.406 120.570 0.187 0.000 2.286 417 I HA -0.126 4.050 4.170 0.010 0.000 0.245 417 I C 2.429 178.711 176.117 0.274 0.000 1.104 417 I CA 1.699 63.121 61.300 0.203 0.000 1.397 417 I CB -0.543 37.577 38.000 0.199 0.000 1.072 417 I HN 0.279 nan 8.210 nan 0.000 0.417 418 D N 0.851 121.388 120.400 0.228 0.000 2.144 418 D HA -0.208 4.438 4.640 0.010 0.000 0.200 418 D C 1.953 178.373 176.300 0.200 0.000 0.978 418 D CA 1.275 55.395 54.000 0.200 0.000 0.833 418 D CB -0.329 40.541 40.800 0.116 0.000 0.961 418 D HN 0.305 nan 8.370 nan 0.000 0.470 419 F N 2.183 122.171 119.950 0.064 0.000 2.102 419 F HA -0.164 4.370 4.527 0.011 0.000 0.298 419 F C 2.313 178.134 175.800 0.034 0.000 1.105 419 F CA 1.703 59.726 58.000 0.037 0.000 1.239 419 F CB -0.265 38.755 39.000 0.034 0.000 0.991 419 F HN -0.066 nan 8.300 nan 0.000 0.474 420 A N -0.038 122.847 122.820 0.108 0.000 1.884 420 A HA -0.276 4.049 4.320 0.010 0.000 0.219 420 A C 2.081 179.527 177.584 -0.230 0.000 1.197 420 A CA 2.197 54.171 52.037 -0.105 0.000 0.637 420 A CB -1.739 17.206 19.000 -0.092 0.000 0.827 420 A HN 0.591 nan 8.150 nan 0.000 0.450 421 Y N -0.325 119.941 120.300 -0.057 0.000 2.242 421 Y HA -0.013 4.541 4.550 0.008 0.000 0.291 421 Y C 2.927 178.754 175.900 -0.122 0.000 1.137 421 Y CA 0.781 58.841 58.100 -0.066 0.000 1.181 421 Y CB -0.607 37.829 38.460 -0.040 0.000 0.989 421 Y HN 0.337 nan 8.280 nan 0.000 0.527 422 A N -0.044 122.768 122.820 -0.012 0.000 1.908 422 A HA -0.204 4.122 4.320 0.010 0.000 0.218 422 A C 2.127 179.607 177.584 -0.174 0.000 1.181 422 A CA 1.965 53.941 52.037 -0.101 0.000 0.627 422 A CB -0.979 17.945 19.000 -0.127 0.000 0.818 422 A HN 0.375 nan 8.150 nan 0.000 0.445 423 I N -2.034 118.351 120.570 -0.308 0.000 2.315 423 I HA -0.024 4.152 4.170 0.010 0.000 0.248 423 I C 0.928 177.018 176.117 -0.046 0.000 1.117 423 I CA 1.654 62.798 61.300 -0.261 0.000 1.404 423 I CB -0.277 37.450 38.000 -0.455 0.000 1.071 423 I HN 0.594 nan 8.210 nan 0.000 0.419 424 H N -2.918 116.065 119.070 -0.145 0.000 3.016 424 H HA 0.134 4.694 4.556 0.007 0.000 0.289 424 H C 0.853 176.148 175.328 -0.055 0.000 1.224 424 H CA -0.092 55.909 56.048 -0.078 0.000 1.485 424 H CB 0.593 30.310 29.762 -0.075 0.000 1.999 424 H HN -0.181 nan 8.280 nan 0.000 0.511 425 S N 2.229 117.864 115.700 -0.107 0.000 2.370 425 S HA -0.222 4.253 4.470 0.010 0.000 0.226 425 S C 2.167 176.854 174.600 0.144 0.000 1.033 425 S CA 1.468 59.723 58.200 0.091 0.000 1.011 425 S CB -0.356 62.860 63.200 0.027 0.000 0.852 425 S HN 0.654 nan 8.310 nan 0.000 0.457 426 A N 1.152 124.190 122.820 0.364 0.000 1.908 426 A HA -0.077 4.249 4.320 0.010 0.000 0.218 426 A C 2.356 179.941 177.584 0.003 0.000 1.181 426 A CA 1.676 53.807 52.037 0.157 0.000 0.627 426 A CB -0.939 18.110 19.000 0.083 0.000 0.818 426 A HN 0.355 nan 8.150 nan 0.000 0.445 427 V N -0.116 119.786 119.914 -0.021 0.000 2.295 427 V HA -0.187 3.939 4.120 0.010 0.000 0.246 427 V C 2.836 178.788 176.094 -0.237 0.000 1.049 427 V CA 2.013 64.250 62.300 -0.104 0.000 1.024 427 V CB -1.546 30.222 31.823 -0.091 0.000 0.648 427 V HN 0.612 nan 8.190 nan 0.000 0.447 428 G N 0.008 108.522 108.800 -0.477 0.000 2.446 428 G HA2 -0.299 3.666 3.960 0.010 0.000 0.217 428 G HA3 -0.299 3.666 3.960 0.010 0.000 0.217 428 G C 1.373 175.869 174.900 -0.672 0.000 1.168 428 G CA 1.207 45.614 45.100 -1.155 0.000 0.771 428 G HN 0.627 nan 8.290 nan 0.000 0.551 429 N N -0.102 118.428 118.700 -0.282 0.000 2.149 429 N HA -0.031 4.714 4.740 0.010 0.000 0.188 429 N C 1.206 176.698 175.510 -0.029 0.000 1.019 429 N CA 0.457 53.495 53.050 -0.019 0.000 0.857 429 N CB 0.058 38.582 38.487 0.063 0.000 0.997 429 N HN 0.174 nan 8.380 nan 0.000 0.426 433 G N 1.312 110.116 108.800 0.008 0.000 2.725 433 G HA2 0.885 4.851 3.960 0.010 0.000 0.288 433 G HA3 0.885 4.851 3.960 0.010 0.000 0.288 433 G C -1.823 173.083 174.900 0.010 0.000 1.399 433 G CA -0.353 44.751 45.100 0.007 0.000 0.859 433 G HN 0.691 nan 8.290 nan 0.000 0.479 434 A N 0.127 122.945 122.820 -0.002 0.000 2.517 434 A HA 0.799 5.125 4.320 0.010 0.000 0.297 434 A C -0.954 176.600 177.584 -0.051 0.000 1.050 434 A CA -0.634 51.397 52.037 -0.011 0.000 0.694 434 A CB 1.841 20.846 19.000 0.009 0.000 1.277 434 A HN 0.524 nan 8.150 nan 0.000 0.400 435 K N 1.120 121.483 120.400 -0.062 0.000 2.324 435 K HA 0.677 5.003 4.320 0.010 0.000 0.253 435 K C -1.504 175.024 176.600 -0.120 0.000 0.932 435 K CA -0.576 55.657 56.287 -0.089 0.000 0.799 435 K CB 2.304 34.769 32.500 -0.059 0.000 1.154 435 K HN 0.450 nan 8.250 nan 0.000 0.425 436 V N 3.717 123.533 119.914 -0.163 0.000 2.444 436 V HA 0.113 4.239 4.120 0.010 0.000 0.294 436 V C -0.418 175.609 176.094 -0.112 0.000 1.022 436 V CA -0.558 61.645 62.300 -0.162 0.000 0.850 436 V CB 1.517 33.165 31.823 -0.290 0.000 0.992 436 V HN 0.923 nan 8.190 nan 0.000 0.426 437 D N 4.352 124.716 120.400 -0.060 0.000 2.811 437 D HA -0.211 4.435 4.640 0.010 0.000 0.231 437 D C 1.334 177.607 176.300 -0.045 0.000 1.157 437 D CA 1.806 55.785 54.000 -0.034 0.000 0.716 437 D CB -1.016 39.774 40.800 -0.018 0.000 1.077 437 D HN 1.408 nan 8.370 nan 0.000 0.428 438 G N -0.278 108.491 108.800 -0.052 0.000 2.199 438 G HA2 -0.371 3.595 3.960 0.010 0.000 0.254 438 G HA3 -0.371 3.595 3.960 0.010 0.000 0.254 438 G C 0.345 175.213 174.900 -0.055 0.000 0.982 438 G CA 0.467 45.539 45.100 -0.046 0.000 0.632 438 G HN 0.619 nan 8.290 nan 0.000 0.529 439 R N 0.554 121.008 120.500 -0.076 0.000 2.494 439 R HA 0.585 4.930 4.340 0.010 0.000 0.305 439 R C 0.597 176.830 176.300 -0.112 0.000 0.959 439 R CA -1.076 54.974 56.100 -0.083 0.000 0.864 439 R CB 0.431 30.680 30.300 -0.085 0.000 1.159 439 R HN 0.066 nan 8.270 nan 0.000 0.446 440 I N 5.163 125.680 120.570 -0.088 0.000 2.880 440 I HA -0.061 4.115 4.170 0.010 0.000 0.296 440 I C 0.480 176.521 176.117 -0.127 0.000 1.220 440 I CA 0.744 61.991 61.300 -0.089 0.000 1.435 440 I CB 0.525 38.492 38.000 -0.056 0.000 1.339 440 I HN 0.449 nan 8.210 nan 0.000 0.583 441 V N 4.896 124.726 119.914 -0.141 0.000 3.159 441 V HA 0.649 4.775 4.120 0.010 0.000 0.308 441 V C -2.656 173.395 176.094 -0.070 0.000 1.190 441 V CA -1.883 60.311 62.300 -0.177 0.000 1.037 441 V CB 1.625 33.183 31.823 -0.442 0.000 1.060 441 V HN 0.580 nan 8.190 nan 0.000 0.437 442 P HA 0.271 nan 4.420 nan 0.000 0.269 442 P C 0.672 178.015 177.300 0.072 0.000 1.215 442 P CA -0.014 63.110 63.100 0.039 0.000 0.780 442 P CB 0.955 32.693 31.700 0.064 0.000 0.898 443 I N 1.674 122.282 120.570 0.064 0.000 2.700 443 I HA -0.202 3.974 4.170 0.010 0.000 0.261 443 I C 1.216 177.397 176.117 0.107 0.000 1.219 443 I CA 1.499 62.846 61.300 0.079 0.000 1.463 443 I CB -0.691 37.346 38.000 0.062 0.000 1.092 443 I HN 0.349 nan 8.210 nan 0.000 0.452 444 D N -1.746 118.719 120.400 0.108 0.000 2.427 444 D HA -0.095 4.551 4.640 0.010 0.000 0.224 444 D C 0.514 176.883 176.300 0.115 0.000 1.157 444 D CA -0.544 53.514 54.000 0.098 0.000 0.828 444 D CB -0.968 39.872 40.800 0.067 0.000 0.974 444 D HN 0.266 nan 8.370 nan 0.000 0.498 445 Y N 2.197 122.507 120.300 0.016 0.000 2.610 445 Y HA 0.115 4.670 4.550 0.009 0.000 0.332 445 Y C 0.268 176.173 175.900 0.009 0.000 1.201 445 Y CA -0.120 57.984 58.100 0.007 0.000 1.465 445 Y CB 0.617 39.075 38.460 -0.003 0.000 1.283 445 Y HN -0.241 nan 8.280 nan 0.000 0.563 446 K N 6.507 126.560 120.400 -0.579 0.000 2.284 446 K HA 0.260 4.586 4.320 0.010 0.000 0.287 446 K C -0.622 175.601 176.600 -0.628 0.000 1.081 446 K CA -0.543 55.481 56.287 -0.438 0.000 0.910 446 K CB 1.200 33.521 32.500 -0.298 0.000 1.088 446 K HN 0.554 nan 8.250 nan 0.000 0.478 447 V N 3.762 123.520 119.914 -0.260 0.000 2.963 447 V HA 0.013 4.139 4.120 0.010 0.000 0.306 447 V C -0.167 175.876 176.094 -0.086 0.000 1.077 447 V CA 0.399 62.638 62.300 -0.102 0.000 1.124 447 V CB 0.578 32.401 31.823 -0.000 0.000 0.987 447 V HN 0.671 nan 8.190 nan 0.000 0.487 448 K N 3.092 123.489 120.400 -0.004 0.000 2.316 448 K HA 0.419 4.745 4.320 0.010 0.000 0.251 448 K C -0.452 176.169 176.600 0.035 0.000 0.934 448 K CA -0.632 55.661 56.287 0.010 0.000 0.802 448 K CB 1.771 34.287 32.500 0.026 0.000 1.171 448 K HN 0.661 nan 8.250 nan 0.000 0.426 449 T N 1.190 115.766 114.554 0.037 0.000 2.905 449 T HA 0.091 4.447 4.350 0.010 0.000 0.299 449 T C 1.258 175.975 174.700 0.029 0.000 1.024 449 T CA 1.801 63.923 62.100 0.036 0.000 1.151 449 T CB 0.236 69.128 68.868 0.040 0.000 0.987 449 T HN 0.942 nan 8.240 nan 0.000 0.535 450 G N 3.127 111.920 108.800 -0.011 0.000 2.234 450 G HA2 -0.195 3.771 3.960 0.010 0.000 0.235 450 G HA3 -0.195 3.771 3.960 0.010 0.000 0.235 450 G C -0.019 175.023 174.900 0.238 0.000 0.997 450 G CA -0.173 44.986 45.100 0.098 0.000 0.623 450 G HN 0.695 nan 8.290 nan 0.000 0.514 451 E N 0.325 120.608 120.200 0.138 0.000 2.383 451 E HA 0.478 4.834 4.350 0.010 0.000 0.264 451 E C 0.255 176.950 176.600 0.159 0.000 1.050 451 E CA -0.134 56.347 56.400 0.136 0.000 0.896 451 E CB 1.041 30.798 29.700 0.094 0.000 0.982 451 E HN 0.399 nan 8.360 nan 0.000 0.424 452 I N 3.861 124.502 120.570 0.119 0.000 2.304 452 I HA 0.164 4.340 4.170 0.010 0.000 0.291 452 I C -0.391 175.692 176.117 -0.057 0.000 1.018 452 I CA -0.605 60.748 61.300 0.089 0.000 1.260 452 I CB 0.611 38.644 38.000 0.056 0.000 1.390 452 I HN 0.238 nan 8.210 nan 0.000 0.475 453 I N 5.345 125.800 120.570 -0.193 0.000 2.330 453 I HA 0.261 4.436 4.170 0.010 0.000 0.289 453 I C -0.318 175.681 176.117 -0.197 0.000 1.001 453 I CA -0.289 60.773 61.300 -0.395 0.000 1.193 453 I CB 1.110 38.410 38.000 -1.166 0.000 1.345 453 I HN 0.490 nan 8.210 nan 0.000 0.461 454 D N 6.719 127.069 120.400 -0.083 0.000 2.441 454 D HA 0.303 4.949 4.640 0.010 0.000 0.231 454 D C -0.728 175.595 176.300 0.038 0.000 1.073 454 D CA -0.314 53.696 54.000 0.017 0.000 0.850 454 D CB 1.604 42.405 40.800 0.001 0.000 1.062 454 D HN 0.134 nan 8.370 nan 0.000 0.524 455 V N 5.096 125.081 119.914 0.119 0.000 2.461 455 V HA 0.242 4.368 4.120 0.010 0.000 0.275 455 V C 0.553 176.675 176.094 0.047 0.000 1.047 455 V CA -0.580 61.780 62.300 0.100 0.000 0.955 455 V CB 1.017 32.937 31.823 0.163 0.000 0.988 455 V HN 0.418 nan 8.190 nan 0.000 0.471 456 L N 5.817 127.054 121.223 0.024 0.000 2.290 456 L HA 0.550 4.896 4.340 0.010 0.000 0.284 456 L C 0.612 177.483 176.870 0.002 0.000 1.078 456 L CA -0.119 54.726 54.840 0.009 0.000 0.815 456 L CB 1.117 43.177 42.059 0.002 0.000 1.162 456 L HN 0.781 nan 8.230 nan 0.000 0.435 457 T N -2.217 112.334 114.554 -0.005 0.000 2.932 457 T HA 0.361 4.717 4.350 0.010 0.000 0.289 457 T C 0.226 174.919 174.700 -0.011 0.000 1.039 457 T CA -0.840 61.252 62.100 -0.014 0.000 1.024 457 T CB 1.499 70.353 68.868 -0.023 0.000 1.090 457 T HN 0.618 nan 8.240 nan 0.000 0.496 458 T N 0.928 115.476 114.554 -0.011 0.000 2.666 458 T HA 0.155 4.510 4.350 0.010 0.000 0.265 458 T C 0.001 174.697 174.700 -0.007 0.000 1.009 458 T CA -0.096 62.000 62.100 -0.007 0.000 1.238 458 T CB -0.742 68.124 68.868 -0.004 0.000 0.969 458 T HN 0.702 nan 8.240 nan 0.000 0.515 459 K N 0.000 120.397 120.400 -0.006 0.000 2.780 459 K HA 0.000 4.326 4.320 0.010 0.000 0.191 459 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 459 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543