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_E DATA FIRST_RESID 397 DATA SEQUENCE EVFVFTPKGD VISLPIGSTV IDFAYAIHSA VGNRXIGAKV DGRIVPIDYK DATA SEQUENCE VKTGEIIDVL TT 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 397 E HA 0.000 nan 4.350 nan 0.000 0.291 397 E C 0.000 176.216 176.600 -0.639 0.000 1.382 397 E CA 0.000 56.213 56.400 -0.312 0.000 0.976 397 E CB 0.000 29.561 29.700 -0.231 0.000 0.812 398 V N 0.661 120.278 119.914 -0.495 0.000 2.904 398 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 398 V C -0.458 175.285 176.094 -0.586 0.000 1.067 398 V CA -0.278 61.702 62.300 -0.534 0.000 1.044 398 V CB 0.689 32.374 31.823 -0.230 0.000 1.050 398 V HN 0.463 nan 8.190 nan 0.000 0.475 399 F N 3.045 122.967 119.950 -0.047 0.000 2.434 399 F HA 0.621 5.148 4.527 -0.000 0.000 0.367 399 F C 0.257 175.949 175.800 -0.180 0.000 1.093 399 F CA -0.929 56.995 58.000 -0.127 0.000 1.085 399 F CB 1.138 40.045 39.000 -0.155 0.000 1.322 399 F HN 0.634 nan 8.300 nan 0.000 0.452 400 V N -0.802 119.128 119.914 0.027 0.000 3.170 400 V HA 0.602 4.722 4.120 -0.000 0.000 0.309 400 V C -0.480 175.548 176.094 -0.109 0.000 1.071 400 V CA -0.829 61.493 62.300 0.037 0.000 1.063 400 V CB 1.481 33.351 31.823 0.078 0.000 1.123 400 V HN 0.372 nan 8.190 nan 0.000 0.464 401 F N -0.868 119.159 119.950 0.128 0.000 2.556 401 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 401 F C 0.711 176.614 175.800 0.171 0.000 1.059 401 F CA -0.509 57.575 58.000 0.140 0.000 0.953 401 F CB 2.189 41.237 39.000 0.080 0.000 1.227 401 F HN 0.542 nan 8.300 nan 0.000 0.478 402 T N 3.735 118.523 114.554 0.392 0.000 2.909 402 T HA 0.204 4.554 4.350 -0.000 0.000 0.286 402 T C -1.702 173.133 174.700 0.225 0.000 1.002 402 T CA -1.208 61.084 62.100 0.319 0.000 1.074 402 T CB 1.411 70.422 68.868 0.238 0.000 0.984 402 T HN 0.347 nan 8.240 nan 0.000 0.495 403 P HA -0.085 nan 4.420 nan 0.000 0.234 403 P C 0.737 178.087 177.300 0.083 0.000 1.162 403 P CA 0.932 64.091 63.100 0.099 0.000 0.759 403 P CB 0.324 32.069 31.700 0.076 0.000 0.813 404 K N -0.434 120.029 120.400 0.105 0.000 2.348 404 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 404 K C 1.047 177.701 176.600 0.090 0.000 1.052 404 K CA 0.961 57.296 56.287 0.080 0.000 1.004 404 K CB 0.213 32.756 32.500 0.072 0.000 0.873 404 K HN 0.114 nan 8.250 nan 0.000 0.523 405 G N 1.626 110.514 108.800 0.147 0.000 2.145 405 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.145 405 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.145 405 G C -1.156 173.896 174.900 0.253 0.000 1.017 405 G CA -0.245 44.964 45.100 0.182 0.000 0.682 405 G HN 0.302 nan 8.290 nan 0.000 0.504 406 D N 0.190 120.731 120.400 0.236 0.000 2.278 406 D HA 0.498 5.138 4.640 -0.000 0.000 0.245 406 D C 0.026 176.387 176.300 0.102 0.000 1.052 406 D CA -0.328 53.761 54.000 0.149 0.000 0.834 406 D CB 2.501 43.353 40.800 0.086 0.000 1.194 406 D HN 0.227 nan 8.370 nan 0.000 0.481 407 V N 3.161 123.037 119.914 -0.064 0.000 2.465 407 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 407 V C -0.661 175.351 176.094 -0.136 0.000 1.045 407 V CA -0.337 61.770 62.300 -0.322 0.000 0.938 407 V CB 0.853 32.333 31.823 -0.573 0.000 0.986 407 V HN 0.320 nan 8.190 nan 0.000 0.467 408 I N 5.923 126.459 120.570 -0.057 0.000 2.362 408 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 408 I C 0.416 176.587 176.117 0.090 0.000 0.994 408 I CA 0.489 61.798 61.300 0.014 0.000 1.158 408 I CB 1.887 39.889 38.000 0.004 0.000 1.315 408 I HN 0.569 nan 8.210 nan 0.000 0.451 409 S N 7.161 122.928 115.700 0.112 0.000 2.523 409 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 409 S C -0.327 174.327 174.600 0.090 0.000 1.281 409 S CA -0.438 57.890 58.200 0.213 0.000 1.050 409 S CB 0.307 63.656 63.200 0.249 0.000 0.937 409 S HN 0.350 nan 8.310 nan 0.000 0.492 410 L N 4.447 125.690 121.223 0.034 0.000 2.482 410 L HA 0.477 4.817 4.340 -0.000 0.000 0.263 410 L C -2.454 174.377 176.870 -0.065 0.000 0.957 410 L CA -2.378 52.462 54.840 -0.000 0.000 0.836 410 L CB 2.650 44.729 42.059 0.033 0.000 1.324 410 L HN 0.384 nan 8.230 nan 0.000 0.406 411 P HA 0.024 nan 4.420 nan 0.000 0.269 411 P C -0.156 177.091 177.300 -0.088 0.000 1.209 411 P CA -0.071 62.985 63.100 -0.074 0.000 0.776 411 P CB 1.277 32.950 31.700 -0.044 0.000 0.876 412 I N 1.185 121.690 120.570 -0.108 0.000 2.775 412 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 412 I C 1.363 177.434 176.117 -0.076 0.000 1.203 412 I CA 1.756 62.994 61.300 -0.104 0.000 1.433 412 I CB -0.350 37.589 38.000 -0.101 0.000 1.354 412 I HN 0.795 nan 8.210 nan 0.000 0.579 413 G N 3.987 112.738 108.800 -0.082 0.000 2.213 413 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 413 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 413 G C 0.343 175.205 174.900 -0.064 0.000 0.992 413 G CA 0.101 45.160 45.100 -0.068 0.000 0.632 413 G HN 0.668 nan 8.290 nan 0.000 0.511 414 S N 2.018 117.682 115.700 -0.060 0.000 2.533 414 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 414 S C 1.034 175.601 174.600 -0.055 0.000 1.304 414 S CA 0.532 58.712 58.200 -0.033 0.000 1.063 414 S CB 1.156 64.352 63.200 -0.007 0.000 0.881 414 S HN 1.103 nan 8.310 nan 0.000 0.493 415 T N -0.543 113.996 114.554 -0.025 0.000 2.793 415 T HA 0.239 4.589 4.350 -0.000 0.000 0.299 415 T C 1.747 176.458 174.700 0.019 0.000 1.038 415 T CA -0.251 61.826 62.100 -0.039 0.000 0.948 415 T CB 0.083 68.958 68.868 0.011 0.000 1.231 415 T HN 0.428 nan 8.240 nan 0.000 0.538 416 V N -0.863 119.069 119.914 0.031 0.000 2.759 416 V HA 0.012 4.132 4.120 -0.000 0.000 0.256 416 V C 2.381 178.575 176.094 0.167 0.000 1.080 416 V CA 1.084 63.435 62.300 0.084 0.000 1.101 416 V CB -1.414 30.450 31.823 0.068 0.000 0.698 416 V HN 0.799 nan 8.190 nan 0.000 0.477 417 I N 0.773 121.425 120.570 0.137 0.000 2.252 417 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 417 I C 2.415 178.668 176.117 0.227 0.000 1.102 417 I CA 1.817 63.216 61.300 0.165 0.000 1.385 417 I CB -0.582 37.529 38.000 0.184 0.000 1.064 417 I HN 0.274 nan 8.210 nan 0.000 0.414 418 D N 0.603 121.117 120.400 0.190 0.000 2.218 418 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 418 D C 1.913 178.313 176.300 0.167 0.000 0.976 418 D CA 1.285 55.387 54.000 0.170 0.000 0.853 418 D CB -0.099 40.761 40.800 0.100 0.000 0.939 418 D HN 0.328 nan 8.370 nan 0.000 0.481 419 F N 1.672 121.643 119.950 0.035 0.000 2.234 419 F HA 0.038 4.565 4.527 0.000 0.000 0.296 419 F C 2.219 178.023 175.800 0.007 0.000 1.089 419 F CA 1.015 59.025 58.000 0.018 0.000 1.343 419 F CB -0.009 38.995 39.000 0.007 0.000 1.040 419 F HN -0.112 nan 8.300 nan 0.000 0.498 420 A N -0.177 122.702 122.820 0.098 0.000 1.858 420 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 420 A C 1.918 179.364 177.584 -0.229 0.000 1.190 420 A CA 1.717 53.694 52.037 -0.100 0.000 0.617 420 A CB -1.629 17.276 19.000 -0.159 0.000 0.827 420 A HN 0.510 nan 8.150 nan 0.000 0.443 421 Y N -0.015 120.267 120.300 -0.030 0.000 2.497 421 Y HA 0.053 4.603 4.550 -0.000 0.000 0.292 421 Y C 2.684 178.525 175.900 -0.099 0.000 1.137 421 Y CA 0.371 58.438 58.100 -0.054 0.000 1.285 421 Y CB -0.426 38.014 38.460 -0.035 0.000 0.991 421 Y HN 0.351 nan 8.280 nan 0.000 0.556 422 A N -0.392 122.411 122.820 -0.028 0.000 1.898 422 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 422 A C 2.063 179.552 177.584 -0.159 0.000 1.183 422 A CA 1.244 53.221 52.037 -0.099 0.000 0.622 422 A CB -0.713 18.197 19.000 -0.150 0.000 0.824 422 A HN 0.290 nan 8.150 nan 0.000 0.444 423 I N -1.469 118.936 120.570 -0.276 0.000 2.179 423 I HA -0.037 4.133 4.170 -0.000 0.000 0.242 423 I C 0.984 177.100 176.117 -0.000 0.000 1.088 423 I CA 1.771 62.943 61.300 -0.214 0.000 1.357 423 I CB -0.313 37.502 38.000 -0.308 0.000 1.051 423 I HN 0.584 nan 8.210 nan 0.000 0.409 424 H N -2.594 116.410 119.070 -0.111 0.000 3.057 424 H HA 0.128 4.683 4.556 -0.000 0.000 0.308 424 H C 0.929 176.243 175.328 -0.022 0.000 1.276 424 H CA 0.116 56.135 56.048 -0.048 0.000 1.325 424 H CB 0.724 30.458 29.762 -0.047 0.000 1.963 424 H HN -0.065 nan 8.280 nan 0.000 0.524 425 S N 2.168 117.753 115.700 -0.192 0.000 2.399 425 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 425 S C 2.069 176.736 174.600 0.113 0.000 1.022 425 S CA 1.036 59.275 58.200 0.064 0.000 0.983 425 S CB -0.353 62.853 63.200 0.010 0.000 0.803 425 S HN 0.637 nan 8.310 nan 0.000 0.480 426 A N 1.797 124.786 122.820 0.282 0.000 1.851 426 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 426 A C 2.458 180.074 177.584 0.053 0.000 1.195 426 A CA 1.804 53.960 52.037 0.199 0.000 0.622 426 A CB -1.443 17.690 19.000 0.221 0.000 0.831 426 A HN 0.717 nan 8.150 nan 0.000 0.444 427 V N 0.218 120.148 119.914 0.026 0.000 2.594 427 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 427 V C 2.265 178.259 176.094 -0.167 0.000 1.069 427 V CA 2.534 64.804 62.300 -0.048 0.000 1.082 427 V CB -0.861 30.943 31.823 -0.032 0.000 0.680 427 V HN 0.570 nan 8.190 nan 0.000 0.469 428 G N -0.548 108.039 108.800 -0.355 0.000 2.421 428 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 428 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 428 G C 1.350 175.940 174.900 -0.517 0.000 1.143 428 G CA 0.916 45.471 45.100 -0.909 0.000 0.784 428 G HN 0.649 nan 8.290 nan 0.000 0.541 429 N N -0.487 118.130 118.700 -0.138 0.000 2.333 429 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 429 N C 1.198 176.718 175.510 0.017 0.000 1.018 429 N CA 0.007 53.087 53.050 0.049 0.000 0.882 429 N CB 0.220 38.771 38.487 0.106 0.000 0.984 429 N HN 0.203 nan 8.380 nan 0.000 0.434 433 G N 0.489 109.301 108.800 0.021 0.000 2.387 433 G HA2 0.880 4.840 3.960 -0.000 0.000 0.294 433 G HA3 0.880 4.840 3.960 -0.000 0.000 0.294 433 G C -1.903 173.013 174.900 0.025 0.000 1.509 433 G CA 0.015 45.128 45.100 0.022 0.000 0.806 433 G HN 0.833 nan 8.290 nan 0.000 0.546 434 A N -0.051 122.784 122.820 0.024 0.000 2.569 434 A HA 0.962 5.282 4.320 -0.000 0.000 0.290 434 A C -0.898 176.688 177.584 0.005 0.000 1.136 434 A CA -0.795 51.254 52.037 0.020 0.000 0.710 434 A CB 1.915 20.933 19.000 0.030 0.000 1.303 434 A HN 0.632 nan 8.150 nan 0.000 0.413 435 K N 1.111 121.506 120.400 -0.008 0.000 2.740 435 K HA 0.424 4.744 4.320 -0.000 0.000 0.246 435 K C -1.025 175.562 176.600 -0.022 0.000 1.021 435 K CA -0.436 55.842 56.287 -0.015 0.000 1.021 435 K CB 1.750 34.243 32.500 -0.011 0.000 1.233 435 K HN 0.754 nan 8.250 nan 0.000 0.497 436 V N 0.013 119.922 119.914 -0.008 0.000 2.455 436 V HA 0.213 4.333 4.120 -0.000 0.000 0.273 436 V C 0.519 176.614 176.094 0.002 0.000 1.045 436 V CA 0.011 62.317 62.300 0.010 0.000 0.976 436 V CB 0.772 32.664 31.823 0.116 0.000 0.993 436 V HN 0.885 nan 8.190 nan 0.000 0.475 437 D N 3.526 123.927 120.400 0.001 0.000 2.808 437 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 437 D C 1.110 177.404 176.300 -0.009 0.000 1.057 437 D CA 2.253 56.252 54.000 -0.000 0.000 1.026 437 D CB -1.256 39.548 40.800 0.006 0.000 1.115 437 D HN 1.838 nan 8.370 nan 0.000 0.421 438 G N 0.363 109.155 108.800 -0.013 0.000 2.165 438 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.144 438 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.144 438 G C -0.076 174.811 174.900 -0.021 0.000 1.049 438 G CA 0.135 45.226 45.100 -0.015 0.000 0.741 438 G HN 0.636 nan 8.290 nan 0.000 0.493 439 R N -0.685 119.798 120.500 -0.029 0.000 2.626 439 R HA 0.750 5.090 4.340 -0.000 0.000 0.274 439 R C -0.443 175.827 176.300 -0.049 0.000 1.031 439 R CA -1.206 54.870 56.100 -0.040 0.000 0.898 439 R CB 1.411 31.679 30.300 -0.053 0.000 1.222 439 R HN 0.393 nan 8.270 nan 0.000 0.455 440 I N 2.858 123.401 120.570 -0.045 0.000 2.815 440 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 440 I C -0.340 175.732 176.117 -0.075 0.000 1.209 440 I CA 0.496 61.770 61.300 -0.043 0.000 1.431 440 I CB 1.012 38.993 38.000 -0.032 0.000 1.351 440 I HN 0.569 nan 8.210 nan 0.000 0.585 441 V N 4.959 124.836 119.914 -0.062 0.000 3.206 441 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 441 V C -2.663 173.419 176.094 -0.020 0.000 1.257 441 V CA -1.578 60.661 62.300 -0.101 0.000 1.057 441 V CB 1.273 32.995 31.823 -0.169 0.000 1.075 441 V HN 0.781 nan 8.190 nan 0.000 0.443 442 P HA 0.302 nan 4.420 nan 0.000 0.272 442 P C 0.885 178.239 177.300 0.091 0.000 1.223 442 P CA -0.242 62.886 63.100 0.046 0.000 0.784 442 P CB 0.800 32.532 31.700 0.052 0.000 0.923 443 I N 1.194 121.806 120.570 0.070 0.000 2.423 443 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 443 I C 1.261 177.433 176.117 0.091 0.000 1.151 443 I CA 1.645 62.990 61.300 0.075 0.000 1.421 443 I CB -1.365 36.671 38.000 0.060 0.000 1.079 443 I HN 0.477 nan 8.210 nan 0.000 0.431 444 D N -0.951 119.508 120.400 0.097 0.000 2.670 444 D HA -0.073 4.566 4.640 -0.000 0.000 0.255 444 D C 0.263 176.631 176.300 0.112 0.000 1.286 444 D CA -0.665 53.388 54.000 0.088 0.000 0.830 444 D CB -0.557 40.282 40.800 0.066 0.000 1.065 444 D HN 0.212 nan 8.370 nan 0.000 0.486 445 Y N 3.468 123.775 120.300 0.011 0.000 2.587 445 Y HA 0.116 4.666 4.550 0.000 0.000 0.344 445 Y C 0.475 176.376 175.900 0.002 0.000 1.061 445 Y CA -1.314 56.787 58.100 0.002 0.000 1.370 445 Y CB 0.576 39.031 38.460 -0.008 0.000 1.163 445 Y HN -0.088 nan 8.280 nan 0.000 0.527 446 K N 6.758 126.915 120.400 -0.405 0.000 2.294 446 K HA 0.276 4.596 4.320 -0.000 0.000 0.288 446 K C -0.156 175.951 176.600 -0.822 0.000 1.072 446 K CA -0.397 55.623 56.287 -0.445 0.000 0.960 446 K CB 0.367 32.743 32.500 -0.207 0.000 1.043 446 K HN 0.499 nan 8.250 nan 0.000 0.455 447 V N 3.193 122.683 119.914 -0.707 0.000 3.096 447 V HA 0.064 4.184 4.120 -0.000 0.000 0.306 447 V C -0.177 175.751 176.094 -0.277 0.000 1.088 447 V CA 0.097 62.061 62.300 -0.559 0.000 1.129 447 V CB 0.664 32.309 31.823 -0.296 0.000 1.014 447 V HN 0.844 nan 8.190 nan 0.000 0.486 448 K N 2.458 122.768 120.400 -0.150 0.000 2.400 448 K HA 0.475 4.795 4.320 -0.000 0.000 0.246 448 K C -0.492 176.099 176.600 -0.015 0.000 0.995 448 K CA -0.737 55.505 56.287 -0.075 0.000 0.840 448 K CB 1.662 34.141 32.500 -0.034 0.000 1.293 448 K HN 0.651 nan 8.250 nan 0.000 0.445 449 T N 0.704 115.252 114.554 -0.010 0.000 2.933 449 T HA 0.118 4.468 4.350 -0.000 0.000 0.306 449 T C 1.234 176.023 174.700 0.148 0.000 1.045 449 T CA 1.520 63.657 62.100 0.063 0.000 1.143 449 T CB 0.268 69.165 68.868 0.050 0.000 1.003 449 T HN 0.917 nan 8.240 nan 0.000 0.540 450 G N 2.614 111.582 108.800 0.281 0.000 2.317 450 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.227 450 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.227 450 G C -0.022 175.037 174.900 0.266 0.000 1.042 450 G CA -0.113 45.183 45.100 0.327 0.000 0.623 450 G HN 0.725 nan 8.290 nan 0.000 0.509 451 E N 1.334 121.643 120.200 0.180 0.000 2.376 451 E HA 0.344 4.694 4.350 -0.000 0.000 0.266 451 E C 0.303 176.978 176.600 0.126 0.000 1.009 451 E CA -0.284 56.185 56.400 0.116 0.000 0.902 451 E CB 0.742 30.488 29.700 0.075 0.000 0.972 451 E HN 0.270 nan 8.360 nan 0.000 0.439 452 I N 4.994 125.612 120.570 0.079 0.000 2.291 452 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 452 I C 0.257 176.346 176.117 -0.046 0.000 1.064 452 I CA -0.171 61.170 61.300 0.069 0.000 1.269 452 I CB -0.373 37.656 38.000 0.049 0.000 1.418 452 I HN 0.380 nan 8.210 nan 0.000 0.485 453 I N 5.536 125.981 120.570 -0.208 0.000 2.352 453 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 453 I C 0.468 176.456 176.117 -0.215 0.000 1.036 453 I CA -0.008 61.045 61.300 -0.411 0.000 1.336 453 I CB 0.942 38.230 38.000 -1.187 0.000 1.407 453 I HN 0.472 nan 8.210 nan 0.000 0.497 454 D N 7.700 128.049 120.400 -0.084 0.000 2.458 454 D HA 0.191 4.831 4.640 -0.000 0.000 0.258 454 D C -0.416 175.905 176.300 0.034 0.000 1.134 454 D CA -0.397 53.613 54.000 0.017 0.000 0.915 454 D CB 1.154 41.964 40.800 0.016 0.000 1.028 454 D HN 0.108 nan 8.370 nan 0.000 0.508 455 V N 3.214 123.187 119.914 0.099 0.000 2.763 455 V HA 0.060 4.180 4.120 -0.000 0.000 0.306 455 V C 0.533 176.662 176.094 0.059 0.000 1.059 455 V CA -0.132 62.225 62.300 0.096 0.000 1.138 455 V CB 0.884 32.806 31.823 0.166 0.000 0.940 455 V HN 0.357 nan 8.190 nan 0.000 0.489 456 L N 5.171 126.417 121.223 0.037 0.000 2.296 456 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 456 L C 0.584 177.464 176.870 0.017 0.000 1.023 456 L CA 0.230 55.084 54.840 0.024 0.000 0.812 456 L CB 1.726 43.795 42.059 0.017 0.000 1.223 456 L HN 0.906 nan 8.230 nan 0.000 0.421 457 T N -1.696 112.866 114.554 0.013 0.000 2.897 457 T HA 0.474 4.824 4.350 -0.000 0.000 0.278 457 T C 0.487 175.191 174.700 0.007 0.000 0.981 457 T CA -0.624 61.479 62.100 0.006 0.000 0.973 457 T CB 1.310 70.180 68.868 0.003 0.000 1.092 457 T HN 0.518 nan 8.240 nan 0.000 0.543 458 T N 0.000 114.558 114.554 0.006 0.000 0.000 458 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 458 T CA 0.000 62.105 62.100 0.008 0.000 0.000 458 T CB 0.000 68.874 68.868 0.009 0.000 0.000 458 T HN 0.000 nan 8.240 nan 0.000 0.000