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_A 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 0.000 176.529 176.600 -0.118 0.000 1.382 396 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 396 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 397 E N 0.473 120.556 120.200 -0.196 0.000 2.393 397 E HA 0.495 4.940 4.350 0.158 0.000 0.273 397 E C -1.171 175.100 176.600 -0.548 0.000 0.918 397 E CA -0.874 55.322 56.400 -0.341 0.000 0.773 397 E CB 3.051 32.516 29.700 -0.393 0.000 1.275 397 E HN 0.060 nan 8.360 nan 0.000 0.451 398 V N -1.105 118.450 119.914 -0.598 0.000 2.789 398 V HA 0.629 4.843 4.120 0.158 0.000 0.311 398 V C -1.162 174.550 176.094 -0.637 0.000 1.073 398 V CA -0.878 61.086 62.300 -0.561 0.000 0.921 398 V CB 1.125 32.796 31.823 -0.253 0.000 1.009 398 V HN 0.495 nan 8.190 nan 0.000 0.426 399 F N 4.263 124.153 119.950 -0.099 0.000 2.359 399 F HA 0.677 5.282 4.527 0.129 0.000 0.369 399 F C 0.284 175.910 175.800 -0.290 0.000 1.084 399 F CA -0.930 56.964 58.000 -0.175 0.000 1.096 399 F CB 1.660 40.534 39.000 -0.210 0.000 1.335 399 F HN 0.644 nan 8.300 nan 0.000 0.457 400 V N 0.004 119.883 119.914 -0.058 0.000 2.612 400 V HA 0.616 4.831 4.120 0.158 0.000 0.301 400 V C -0.396 175.634 176.094 -0.107 0.000 1.046 400 V CA -0.991 61.243 62.300 -0.110 0.000 0.946 400 V CB 1.329 33.115 31.823 -0.061 0.000 1.003 400 V HN 0.437 nan 8.190 nan 0.000 0.459 401 F N 1.433 121.436 119.950 0.088 0.000 2.378 401 F HA 0.577 5.124 4.527 0.034 0.000 0.325 401 F C 1.078 176.955 175.800 0.128 0.000 1.097 401 F CA -0.122 57.944 58.000 0.110 0.000 1.079 401 F CB 1.840 40.878 39.000 0.064 0.000 1.240 401 F HN 0.633 nan 8.300 nan 0.000 0.519 402 T N 2.971 117.781 114.554 0.427 0.000 2.928 402 T HA 0.217 4.662 4.350 0.158 0.000 0.284 402 T C -1.468 173.364 174.700 0.220 0.000 1.008 402 T CA -1.812 60.505 62.100 0.361 0.000 1.057 402 T CB 1.382 70.433 68.868 0.305 0.000 1.018 402 T HN 0.335 nan 8.240 nan 0.000 0.493 403 P HA -0.122 nan 4.420 nan 0.000 0.220 403 P C 1.065 178.401 177.300 0.059 0.000 1.144 403 P CA 1.069 64.221 63.100 0.085 0.000 0.800 403 P CB 0.299 32.041 31.700 0.069 0.000 0.772 404 K N -0.455 119.993 120.400 0.079 0.000 2.167 404 K HA 0.032 4.447 4.320 0.158 0.000 0.203 404 K C 1.396 178.020 176.600 0.039 0.000 1.052 404 K CA 1.549 57.867 56.287 0.052 0.000 0.956 404 K CB -0.230 32.306 32.500 0.058 0.000 0.735 404 K HN 0.195 nan 8.250 nan 0.000 0.451 405 G N 0.580 109.426 108.800 0.078 0.000 2.318 405 G HA2 -0.137 3.918 3.960 0.158 0.000 0.172 405 G HA3 -0.137 3.918 3.960 0.158 0.000 0.172 405 G C -0.688 174.336 174.900 0.207 0.000 1.002 405 G CA -0.091 45.036 45.100 0.045 0.000 0.697 405 G HN 0.325 nan 8.290 nan 0.000 0.483 406 D N 0.617 121.144 120.400 0.212 0.000 2.362 406 D HA 0.459 5.194 4.640 0.158 0.000 0.242 406 D C 0.505 176.988 176.300 0.305 0.000 1.132 406 D CA 0.186 54.316 54.000 0.216 0.000 0.907 406 D CB 2.169 43.051 40.800 0.137 0.000 1.195 406 D HN 0.123 nan 8.370 nan 0.000 0.429 407 V N 1.816 121.853 119.914 0.206 0.000 2.532 407 V HA 0.397 4.612 4.120 0.158 0.000 0.295 407 V C 0.124 176.282 176.094 0.106 0.000 1.041 407 V CA -0.830 61.531 62.300 0.101 0.000 0.926 407 V CB 1.558 33.368 31.823 -0.021 0.000 0.992 407 V HN 0.412 nan 8.190 nan 0.000 0.457 408 I N 3.303 123.958 120.570 0.142 0.000 2.478 408 I HA 0.698 4.963 4.170 0.158 0.000 0.287 408 I C -0.059 176.168 176.117 0.184 0.000 1.042 408 I CA -0.194 61.198 61.300 0.153 0.000 1.067 408 I CB 2.164 40.250 38.000 0.144 0.000 1.233 408 I HN 0.582 nan 8.210 nan 0.000 0.431 409 S N 7.379 123.187 115.700 0.179 0.000 2.508 409 S HA 0.902 5.467 4.470 0.158 0.000 0.284 409 S C -0.530 174.116 174.600 0.076 0.000 1.192 409 S CA -0.704 57.607 58.200 0.185 0.000 1.070 409 S CB 1.077 64.486 63.200 0.348 0.000 1.004 409 S HN 0.693 nan 8.310 nan 0.000 0.493 410 L N 2.241 123.464 121.223 -0.000 0.000 2.376 410 L HA 0.642 5.077 4.340 0.158 0.000 0.258 410 L C -2.562 174.264 176.870 -0.074 0.000 1.013 410 L CA -2.742 52.093 54.840 -0.008 0.000 0.822 410 L CB 2.623 44.703 42.059 0.035 0.000 1.388 410 L HN 0.445 nan 8.230 nan 0.000 0.413 411 P HA 0.092 nan 4.420 nan 0.000 0.275 411 P C -0.328 176.922 177.300 -0.083 0.000 1.228 411 P CA -0.312 62.745 63.100 -0.072 0.000 0.786 411 P CB 1.228 32.902 31.700 -0.043 0.000 0.927 412 I N 2.108 122.616 120.570 -0.103 0.000 2.906 412 I HA 0.110 4.375 4.170 0.158 0.000 0.302 412 I C 1.425 177.497 176.117 -0.076 0.000 1.220 412 I CA 2.115 63.355 61.300 -0.101 0.000 1.441 412 I CB -0.797 37.145 38.000 -0.097 0.000 1.336 412 I HN 0.823 nan 8.210 nan 0.000 0.565 413 G N 3.606 112.358 108.800 -0.080 0.000 2.179 413 G HA2 -0.215 3.840 3.960 0.158 0.000 0.220 413 G HA3 -0.215 3.840 3.960 0.158 0.000 0.220 413 G C 0.427 175.295 174.900 -0.053 0.000 0.990 413 G CA 0.094 45.153 45.100 -0.069 0.000 0.646 413 G HN 0.805 nan 8.290 nan 0.000 0.517 414 S N 1.241 116.915 115.700 -0.043 0.000 2.564 414 S HA 0.595 5.160 4.470 0.158 0.000 0.278 414 S C 0.862 175.463 174.600 0.002 0.000 1.333 414 S CA 0.506 58.704 58.200 -0.005 0.000 1.048 414 S CB 1.294 64.507 63.200 0.020 0.000 0.900 414 S HN 1.106 nan 8.310 nan 0.000 0.505 415 T N -1.233 113.347 114.554 0.042 0.000 2.923 415 T HA 0.372 4.817 4.350 0.158 0.000 0.281 415 T C 1.598 176.383 174.700 0.142 0.000 0.995 415 T CA -0.461 61.678 62.100 0.066 0.000 0.985 415 T CB 0.563 69.474 68.868 0.072 0.000 1.114 415 T HN 0.386 nan 8.240 nan 0.000 0.548 416 V N -0.507 119.510 119.914 0.171 0.000 2.720 416 V HA -0.023 4.192 4.120 0.158 0.000 0.256 416 V C 2.312 178.550 176.094 0.239 0.000 1.082 416 V CA 1.162 63.583 62.300 0.202 0.000 1.101 416 V CB -1.430 30.488 31.823 0.159 0.000 0.693 416 V HN 0.823 nan 8.190 nan 0.000 0.479 417 I N 0.624 121.313 120.570 0.197 0.000 2.353 417 I HA -0.130 4.134 4.170 0.158 0.000 0.248 417 I C 2.429 178.715 176.117 0.282 0.000 1.119 417 I CA 1.691 63.123 61.300 0.221 0.000 1.417 417 I CB -0.531 37.594 38.000 0.208 0.000 1.078 417 I HN 0.285 nan 8.210 nan 0.000 0.421 418 D N 0.758 121.295 120.400 0.229 0.000 2.144 418 D HA -0.208 4.527 4.640 0.158 0.000 0.199 418 D C 1.948 178.379 176.300 0.218 0.000 0.984 418 D CA 1.295 55.417 54.000 0.204 0.000 0.834 418 D CB -0.239 40.638 40.800 0.129 0.000 0.955 418 D HN 0.303 nan 8.370 nan 0.000 0.465 419 F N 1.921 121.924 119.950 0.089 0.000 2.146 419 F HA -0.121 4.511 4.527 0.174 0.000 0.298 419 F C 2.271 178.107 175.800 0.061 0.000 1.096 419 F CA 1.488 59.529 58.000 0.069 0.000 1.275 419 F CB -0.094 38.944 39.000 0.063 0.000 1.008 419 F HN -0.085 nan 8.300 nan 0.000 0.480 420 A N -0.056 122.827 122.820 0.107 0.000 1.865 420 A HA -0.261 4.154 4.320 0.158 0.000 0.217 420 A C 2.028 179.492 177.584 -0.200 0.000 1.191 420 A CA 1.997 53.980 52.037 -0.089 0.000 0.623 420 A CB -1.745 17.216 19.000 -0.065 0.000 0.826 420 A HN 0.551 nan 8.150 nan 0.000 0.444 421 Y N -0.078 120.203 120.300 -0.032 0.000 2.333 421 Y HA -0.053 4.592 4.550 0.157 0.000 0.290 421 Y C 2.809 178.655 175.900 -0.091 0.000 1.144 421 Y CA 0.721 58.795 58.100 -0.043 0.000 1.228 421 Y CB -0.413 38.035 38.460 -0.020 0.000 0.985 421 Y HN 0.354 nan 8.280 nan 0.000 0.542 422 A N -0.025 122.790 122.820 -0.008 0.000 1.930 422 A HA -0.126 4.289 4.320 0.158 0.000 0.217 422 A C 2.178 179.672 177.584 -0.151 0.000 1.175 422 A CA 1.353 53.344 52.037 -0.077 0.000 0.627 422 A CB -0.672 18.268 19.000 -0.099 0.000 0.815 422 A HN 0.321 nan 8.150 nan 0.000 0.443 423 I N -1.513 118.891 120.570 -0.277 0.000 2.099 423 I HA -0.104 4.161 4.170 0.158 0.000 0.239 423 I C 1.171 177.271 176.117 -0.027 0.000 1.066 423 I CA 1.759 62.928 61.300 -0.219 0.000 1.324 423 I CB -1.203 36.628 38.000 -0.281 0.000 1.037 423 I HN 0.607 nan 8.210 nan 0.000 0.401 424 H N -2.336 116.656 119.070 -0.129 0.000 3.081 424 H HA 0.101 4.751 4.556 0.157 0.000 0.322 424 H C 0.686 175.969 175.328 -0.074 0.000 1.266 424 H CA 0.164 56.169 56.048 -0.071 0.000 1.279 424 H CB 1.066 30.789 29.762 -0.066 0.000 1.954 424 H HN -0.178 nan 8.280 nan 0.000 0.530 425 S N 2.285 117.947 115.700 -0.063 0.000 2.387 425 S HA -0.186 4.379 4.470 0.158 0.000 0.230 425 S C 2.083 176.762 174.600 0.131 0.000 1.035 425 S CA 1.796 60.066 58.200 0.116 0.000 1.014 425 S CB -0.425 62.823 63.200 0.080 0.000 0.836 425 S HN 0.640 nan 8.310 nan 0.000 0.466 426 A N 0.398 123.440 122.820 0.371 0.000 1.972 426 A HA -0.011 4.404 4.320 0.158 0.000 0.219 426 A C 2.251 179.814 177.584 -0.034 0.000 1.169 426 A CA 1.651 53.754 52.037 0.110 0.000 0.635 426 A CB -0.722 18.272 19.000 -0.009 0.000 0.810 426 A HN 0.447 nan 8.150 nan 0.000 0.446 427 V N -0.281 119.596 119.914 -0.061 0.000 2.323 427 V HA -0.123 4.092 4.120 0.158 0.000 0.244 427 V C 2.837 178.771 176.094 -0.268 0.000 1.041 427 V CA 1.863 64.086 62.300 -0.129 0.000 1.025 427 V CB -1.474 30.285 31.823 -0.106 0.000 0.656 427 V HN 0.573 nan 8.190 nan 0.000 0.451 428 G N 0.314 108.772 108.800 -0.569 0.000 2.418 428 G HA2 -0.256 3.799 3.960 0.158 0.000 0.217 428 G HA3 -0.256 3.799 3.960 0.158 0.000 0.217 428 G C 1.425 175.899 174.900 -0.711 0.000 1.158 428 G CA 0.887 45.255 45.100 -1.219 0.000 0.771 428 G HN 0.503 nan 8.290 nan 0.000 0.545 429 N N 0.372 118.862 118.700 -0.349 0.000 2.244 429 N HA 0.006 4.841 4.740 0.158 0.000 0.183 429 N C 1.382 176.878 175.510 -0.023 0.000 1.016 429 N CA 0.522 53.560 53.050 -0.019 0.000 0.866 429 N CB 0.041 38.567 38.487 0.065 0.000 0.980 429 N HN 0.376 nan 8.380 nan 0.000 0.430 433 G N 1.380 110.192 108.800 0.019 0.000 2.328 433 G HA2 0.762 4.817 3.960 0.158 0.000 0.295 433 G HA3 0.762 4.817 3.960 0.158 0.000 0.295 433 G C -2.150 172.763 174.900 0.021 0.000 1.413 433 G CA -0.059 45.053 45.100 0.019 0.000 0.817 433 G HN 0.834 nan 8.290 nan 0.000 0.546 434 A N -0.148 122.677 122.820 0.008 0.000 2.515 434 A HA 0.877 5.292 4.320 0.158 0.000 0.298 434 A C -0.777 176.775 177.584 -0.053 0.000 1.059 434 A CA -0.684 51.352 52.037 -0.001 0.000 0.698 434 A CB 1.806 20.820 19.000 0.024 0.000 1.289 434 A HN 0.612 nan 8.150 nan 0.000 0.404 435 K N 0.852 121.216 120.400 -0.061 0.000 2.270 435 K HA 0.628 5.043 4.320 0.158 0.000 0.255 435 K C -1.388 175.138 176.600 -0.124 0.000 0.936 435 K CA -0.679 55.552 56.287 -0.094 0.000 0.809 435 K CB 2.416 34.880 32.500 -0.059 0.000 1.131 435 K HN 0.370 nan 8.250 nan 0.000 0.427 436 V N 3.581 123.390 119.914 -0.176 0.000 2.350 436 V HA 0.096 4.311 4.120 0.158 0.000 0.285 436 V C -0.397 175.629 176.094 -0.114 0.000 1.014 436 V CA -0.594 61.603 62.300 -0.171 0.000 0.831 436 V CB 1.107 32.759 31.823 -0.286 0.000 1.000 436 V HN 0.883 nan 8.190 nan 0.000 0.433 437 D N 4.466 124.828 120.400 -0.064 0.000 2.723 437 D HA -0.193 4.542 4.640 0.158 0.000 0.236 437 D C 1.312 177.586 176.300 -0.043 0.000 1.138 437 D CA 1.611 55.590 54.000 -0.036 0.000 0.676 437 D CB -1.083 39.704 40.800 -0.020 0.000 1.069 437 D HN 1.373 nan 8.370 nan 0.000 0.430 438 G N 0.092 108.863 108.800 -0.048 0.000 2.179 438 G HA2 -0.364 3.691 3.960 0.158 0.000 0.260 438 G HA3 -0.364 3.691 3.960 0.158 0.000 0.260 438 G C 0.274 175.142 174.900 -0.054 0.000 0.977 438 G CA 0.677 45.752 45.100 -0.043 0.000 0.641 438 G HN 0.792 nan 8.290 nan 0.000 0.533 439 R N -0.483 119.970 120.500 -0.079 0.000 2.562 439 R HA 0.778 5.213 4.340 0.158 0.000 0.298 439 R C -0.035 176.193 176.300 -0.120 0.000 0.961 439 R CA -1.209 54.838 56.100 -0.088 0.000 0.881 439 R CB 1.672 31.919 30.300 -0.089 0.000 1.159 439 R HN 0.266 nan 8.270 nan 0.000 0.450 440 I N 3.540 124.054 120.570 -0.093 0.000 2.752 440 I HA 0.069 4.334 4.170 0.158 0.000 0.287 440 I C -0.323 175.712 176.117 -0.137 0.000 1.188 440 I CA 0.308 61.550 61.300 -0.095 0.000 1.427 440 I CB 1.212 39.178 38.000 -0.056 0.000 1.365 440 I HN 0.593 nan 8.210 nan 0.000 0.585 441 V N 4.499 124.319 119.914 -0.156 0.000 3.130 441 V HA 0.741 4.956 4.120 0.158 0.000 0.310 441 V C -2.707 173.352 176.094 -0.058 0.000 1.158 441 V CA -1.980 60.206 62.300 -0.189 0.000 1.029 441 V CB 1.143 32.652 31.823 -0.523 0.000 1.057 441 V HN 0.677 nan 8.190 nan 0.000 0.436 442 P HA 0.343 nan 4.420 nan 0.000 0.270 442 P C 0.677 178.031 177.300 0.090 0.000 1.223 442 P CA -0.190 62.944 63.100 0.058 0.000 0.785 442 P CB 0.485 32.234 31.700 0.081 0.000 0.923 443 I N 1.518 122.132 120.570 0.074 0.000 2.657 443 I HA -0.195 4.070 4.170 0.158 0.000 0.261 443 I C 1.067 177.246 176.117 0.104 0.000 1.212 443 I CA 1.627 62.978 61.300 0.084 0.000 1.453 443 I CB -0.607 37.433 38.000 0.067 0.000 1.092 443 I HN 0.361 nan 8.210 nan 0.000 0.452 444 D N -1.953 118.510 120.400 0.104 0.000 2.424 444 D HA -0.083 4.652 4.640 0.158 0.000 0.220 444 D C 0.491 176.847 176.300 0.093 0.000 1.150 444 D CA -0.580 53.471 54.000 0.085 0.000 0.831 444 D CB -0.961 39.870 40.800 0.052 0.000 0.981 444 D HN 0.249 nan 8.370 nan 0.000 0.500 445 Y N 2.423 122.730 120.300 0.012 0.000 2.632 445 Y HA 0.097 4.731 4.550 0.139 0.000 0.329 445 Y C 0.247 176.146 175.900 -0.001 0.000 1.174 445 Y CA -0.094 58.007 58.100 0.001 0.000 1.469 445 Y CB 0.516 38.972 38.460 -0.006 0.000 1.242 445 Y HN -0.235 nan 8.280 nan 0.000 0.540 446 K N 6.554 126.603 120.400 -0.585 0.000 2.316 446 K HA 0.266 4.681 4.320 0.158 0.000 0.289 446 K C -0.547 175.690 176.600 -0.605 0.000 1.070 446 K CA -0.535 55.495 56.287 -0.429 0.000 0.928 446 K CB 1.310 33.626 32.500 -0.307 0.000 1.039 446 K HN 0.544 nan 8.250 nan 0.000 0.480 447 V N 3.705 123.474 119.914 -0.241 0.000 3.051 447 V HA 0.104 4.319 4.120 0.158 0.000 0.306 447 V C -0.362 175.669 176.094 -0.105 0.000 1.083 447 V CA 0.141 62.385 62.300 -0.093 0.000 1.104 447 V CB 0.696 32.519 31.823 -0.001 0.000 1.027 447 V HN 0.691 nan 8.190 nan 0.000 0.483 448 K N 2.913 123.292 120.400 -0.036 0.000 2.375 448 K HA 0.452 4.867 4.320 0.158 0.000 0.249 448 K C -0.577 176.007 176.600 -0.026 0.000 0.942 448 K CA -0.660 55.601 56.287 -0.043 0.000 0.806 448 K CB 1.743 34.234 32.500 -0.015 0.000 1.227 448 K HN 0.619 nan 8.250 nan 0.000 0.430 449 T N 1.144 115.669 114.554 -0.049 0.000 2.933 449 T HA 0.121 4.566 4.350 0.158 0.000 0.306 449 T C 1.294 176.014 174.700 0.032 0.000 1.045 449 T CA 1.829 63.911 62.100 -0.030 0.000 1.143 449 T CB 0.249 69.108 68.868 -0.015 0.000 1.003 449 T HN 0.935 nan 8.240 nan 0.000 0.540 450 G N 2.956 111.775 108.800 0.030 0.000 2.258 450 G HA2 -0.204 3.850 3.960 0.158 0.000 0.233 450 G HA3 -0.204 3.850 3.960 0.158 0.000 0.233 450 G C -0.011 175.048 174.900 0.265 0.000 1.006 450 G CA -0.102 45.118 45.100 0.202 0.000 0.620 450 G HN 0.707 nan 8.290 nan 0.000 0.511 451 E N 0.254 120.534 120.200 0.133 0.000 2.383 451 E HA 0.486 4.931 4.350 0.158 0.000 0.264 451 E C 0.133 176.807 176.600 0.123 0.000 1.050 451 E CA -0.200 56.265 56.400 0.109 0.000 0.896 451 E CB 1.125 30.860 29.700 0.060 0.000 0.982 451 E HN 0.396 nan 8.360 nan 0.000 0.424 452 I N 3.947 124.571 120.570 0.089 0.000 2.312 452 I HA 0.154 4.419 4.170 0.158 0.000 0.290 452 I C -0.387 175.690 176.117 -0.066 0.000 1.008 452 I CA -0.572 60.771 61.300 0.071 0.000 1.226 452 I CB 0.588 38.625 38.000 0.062 0.000 1.371 452 I HN 0.236 nan 8.210 nan 0.000 0.468 453 I N 5.313 125.757 120.570 -0.210 0.000 2.321 453 I HA 0.233 4.498 4.170 0.158 0.000 0.291 453 I C -0.249 175.791 176.117 -0.129 0.000 0.998 453 I CA -0.321 60.758 61.300 -0.369 0.000 1.227 453 I CB 1.142 38.482 38.000 -1.100 0.000 1.368 453 I HN 0.493 nan 8.210 nan 0.000 0.466 454 D N 6.750 127.126 120.400 -0.040 0.000 2.460 454 D HA 0.294 5.029 4.640 0.158 0.000 0.232 454 D C -0.680 175.659 176.300 0.066 0.000 1.079 454 D CA -0.302 53.727 54.000 0.048 0.000 0.864 454 D CB 1.273 42.084 40.800 0.018 0.000 1.048 454 D HN 0.147 nan 8.370 nan 0.000 0.523 455 V N 4.518 124.519 119.914 0.146 0.000 2.488 455 V HA 0.211 4.426 4.120 0.158 0.000 0.277 455 V C 0.261 176.391 176.094 0.061 0.000 1.046 455 V CA -0.597 61.776 62.300 0.122 0.000 0.986 455 V CB 0.912 32.842 31.823 0.178 0.000 0.989 455 V HN 0.429 nan 8.190 nan 0.000 0.475 456 L N 5.127 126.372 121.223 0.035 0.000 2.292 456 L HA 0.506 4.941 4.340 0.158 0.000 0.284 456 L C 0.544 177.419 176.870 0.008 0.000 1.065 456 L CA 0.778 55.628 54.840 0.017 0.000 0.806 456 L CB 1.506 43.571 42.059 0.009 0.000 1.175 456 L HN 0.661 nan 8.230 nan 0.000 0.431 457 T N 0.618 115.172 114.554 0.000 0.000 2.918 457 T HA 0.136 4.581 4.350 0.158 0.000 0.286 457 T C 1.175 175.871 174.700 -0.007 0.000 1.026 457 T CA -0.389 61.705 62.100 -0.009 0.000 1.031 457 T CB 1.779 70.636 68.868 -0.018 0.000 1.046 457 T HN 0.723 nan 8.240 nan 0.000 0.479 458 T N 1.110 115.660 114.554 -0.007 0.000 2.802 458 T HA -0.126 4.319 4.350 0.158 0.000 0.269 458 T C 1.122 175.819 174.700 -0.005 0.000 1.062 458 T CA 1.489 63.587 62.100 -0.004 0.000 1.133 458 T CB -0.305 68.561 68.868 -0.002 0.000 0.852 458 T HN 0.389 nan 8.240 nan 0.000 0.485 459 K N 0.000 120.395 120.400 -0.008 0.000 2.780 459 K HA 0.000 4.415 4.320 0.158 0.000 0.191 459 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 459 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543