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_F 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 0.000 176.543 176.600 -0.095 0.000 1.382 396 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 396 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 397 E N 0.746 120.844 120.200 -0.171 0.000 2.400 397 E HA 0.348 4.698 4.350 0.000 0.000 0.285 397 E C -1.743 174.476 176.600 -0.636 0.000 1.005 397 E CA -0.499 55.691 56.400 -0.350 0.000 0.816 397 E CB 2.429 31.930 29.700 -0.333 0.000 1.220 397 E HN 0.322 nan 8.360 nan 0.000 0.426 398 V N -0.294 119.231 119.914 -0.648 0.000 2.667 398 V HA 0.735 4.855 4.120 0.000 0.000 0.308 398 V C -0.838 174.766 176.094 -0.816 0.000 1.048 398 V CA -0.642 61.287 62.300 -0.618 0.000 0.928 398 V CB 1.042 32.710 31.823 -0.259 0.000 1.004 398 V HN 0.493 nan 8.190 nan 0.000 0.444 399 F N 3.788 123.704 119.950 -0.056 0.000 2.434 399 F HA 0.738 5.265 4.527 0.000 0.000 0.355 399 F C 0.225 175.886 175.800 -0.231 0.000 1.115 399 F CA -0.785 57.124 58.000 -0.152 0.000 1.010 399 F CB 1.700 40.606 39.000 -0.157 0.000 1.234 399 F HN 0.664 nan 8.300 nan 0.000 0.439 400 V N -0.494 119.345 119.914 -0.124 0.000 3.096 400 V HA 0.726 4.846 4.120 0.000 0.000 0.319 400 V C -0.998 174.908 176.094 -0.312 0.000 1.103 400 V CA -1.171 61.064 62.300 -0.108 0.000 1.016 400 V CB 2.245 34.072 31.823 0.005 0.000 1.090 400 V HN 0.441 nan 8.190 nan 0.000 0.449 401 F N -0.122 119.906 119.950 0.131 0.000 2.563 401 F HA 0.720 5.248 4.527 0.000 0.000 0.316 401 F C 0.725 176.624 175.800 0.166 0.000 1.076 401 F CA -0.310 57.782 58.000 0.153 0.000 0.921 401 F CB 2.227 41.282 39.000 0.092 0.000 1.209 401 F HN 0.868 nan 8.300 nan 0.000 0.462 402 T N -1.155 113.648 114.554 0.416 0.000 2.874 402 T HA 0.271 4.622 4.350 0.000 0.000 0.281 402 T C -1.790 173.048 174.700 0.231 0.000 0.994 402 T CA -1.830 60.489 62.100 0.366 0.000 1.015 402 T CB 1.461 70.513 68.868 0.307 0.000 1.028 402 T HN 0.413 nan 8.240 nan 0.000 0.523 403 P HA -0.098 nan 4.420 nan 0.000 0.223 403 P C 1.041 178.389 177.300 0.081 0.000 1.144 403 P CA 0.993 64.149 63.100 0.094 0.000 0.783 403 P CB 0.189 31.930 31.700 0.069 0.000 0.771 404 K N -0.420 120.040 120.400 0.102 0.000 2.305 404 K HA 0.054 4.374 4.320 0.000 0.000 0.199 404 K C 1.303 177.953 176.600 0.084 0.000 1.047 404 K CA 1.228 57.562 56.287 0.078 0.000 0.976 404 K CB -0.224 32.321 32.500 0.076 0.000 0.765 404 K HN 0.184 nan 8.250 nan 0.000 0.474 405 G N 0.856 109.739 108.800 0.137 0.000 2.192 405 G HA2 -0.147 3.813 3.960 0.000 0.000 0.193 405 G HA3 -0.147 3.813 3.960 0.000 0.000 0.193 405 G C -0.718 174.358 174.900 0.294 0.000 0.999 405 G CA -0.099 45.092 45.100 0.151 0.000 0.659 405 G HN 0.351 nan 8.290 nan 0.000 0.503 406 D N 0.728 121.281 120.400 0.256 0.000 2.304 406 D HA 0.386 5.026 4.640 0.000 0.000 0.250 406 D C 0.270 176.717 176.300 0.245 0.000 1.107 406 D CA 0.004 54.137 54.000 0.223 0.000 0.885 406 D CB 2.670 43.546 40.800 0.126 0.000 1.192 406 D HN 0.188 nan 8.370 nan 0.000 0.436 407 V N 3.810 123.802 119.914 0.130 0.000 2.509 407 V HA 0.456 4.576 4.120 0.000 0.000 0.284 407 V C -0.158 175.899 176.094 -0.062 0.000 1.047 407 V CA -0.392 61.801 62.300 -0.178 0.000 0.952 407 V CB 1.072 32.703 31.823 -0.320 0.000 0.988 407 V HN 0.476 nan 8.190 nan 0.000 0.469 408 I N 4.747 125.287 120.570 -0.050 0.000 2.582 408 I HA 0.810 4.980 4.170 0.000 0.000 0.292 408 I C -0.377 175.767 176.117 0.045 0.000 1.066 408 I CA -0.274 61.036 61.300 0.018 0.000 1.053 408 I CB 2.508 40.508 38.000 -0.001 0.000 1.241 408 I HN 0.632 nan 8.210 nan 0.000 0.421 409 S N 7.400 123.133 115.700 0.056 0.000 2.472 409 S HA 0.837 5.307 4.470 0.000 0.000 0.303 409 S C -0.752 173.822 174.600 -0.043 0.000 1.099 409 S CA -0.782 57.423 58.200 0.009 0.000 1.077 409 S CB 1.696 64.972 63.200 0.126 0.000 1.031 409 S HN 0.556 nan 8.310 nan 0.000 0.487 410 L N 2.080 123.238 121.223 -0.108 0.000 2.409 410 L HA 0.677 5.017 4.340 0.000 0.000 0.262 410 L C -2.540 174.256 176.870 -0.124 0.000 0.992 410 L CA -2.290 52.506 54.840 -0.073 0.000 0.817 410 L CB 1.156 43.207 42.059 -0.013 0.000 1.350 410 L HN 0.451 nan 8.230 nan 0.000 0.411 411 P HA 0.102 nan 4.420 nan 0.000 0.269 411 P C 0.198 177.436 177.300 -0.103 0.000 1.217 411 P CA -0.237 62.806 63.100 -0.095 0.000 0.783 411 P CB 1.325 32.990 31.700 -0.059 0.000 0.898 412 I N 0.231 120.736 120.570 -0.109 0.000 2.892 412 I HA 0.171 4.341 4.170 0.000 0.000 0.287 412 I C 1.413 177.483 176.117 -0.078 0.000 1.205 412 I CA 1.558 62.796 61.300 -0.103 0.000 1.409 412 I CB -0.212 37.732 38.000 -0.093 0.000 1.367 412 I HN 0.775 nan 8.210 nan 0.000 0.597 413 G N 3.854 112.605 108.800 -0.083 0.000 2.176 413 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 413 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 413 G C 0.321 175.182 174.900 -0.064 0.000 0.979 413 G CA 0.214 45.270 45.100 -0.074 0.000 0.641 413 G HN 0.678 nan 8.290 nan 0.000 0.530 414 S N 0.949 116.613 115.700 -0.059 0.000 2.576 414 S HA 0.604 5.074 4.470 0.000 0.000 0.276 414 S C 0.849 175.435 174.600 -0.023 0.000 1.339 414 S CA 0.522 58.707 58.200 -0.024 0.000 1.039 414 S CB 1.262 64.459 63.200 -0.005 0.000 0.902 414 S HN 1.118 nan 8.310 nan 0.000 0.516 415 T N -1.541 113.026 114.554 0.022 0.000 2.937 415 T HA 0.412 4.763 4.350 0.000 0.000 0.283 415 T C 1.563 176.329 174.700 0.110 0.000 1.012 415 T CA -0.367 61.756 62.100 0.039 0.000 0.997 415 T CB 0.703 69.602 68.868 0.052 0.000 1.136 415 T HN 0.431 nan 8.240 nan 0.000 0.551 416 V N -0.403 119.587 119.914 0.128 0.000 2.594 416 V HA -0.047 4.073 4.120 0.000 0.000 0.253 416 V C 2.246 178.462 176.094 0.203 0.000 1.069 416 V CA 1.251 63.641 62.300 0.150 0.000 1.082 416 V CB -1.394 30.489 31.823 0.099 0.000 0.680 416 V HN 0.830 nan 8.190 nan 0.000 0.469 417 I N 0.863 121.531 120.570 0.163 0.000 2.179 417 I HA -0.184 3.986 4.170 0.000 0.000 0.242 417 I C 2.574 178.846 176.117 0.258 0.000 1.088 417 I CA 2.099 63.507 61.300 0.181 0.000 1.357 417 I CB -0.695 37.415 38.000 0.184 0.000 1.051 417 I HN 0.290 nan 8.210 nan 0.000 0.409 418 D N 0.709 121.240 120.400 0.218 0.000 2.123 418 D HA -0.236 4.404 4.640 0.000 0.000 0.196 418 D C 1.969 178.391 176.300 0.204 0.000 0.992 418 D CA 1.445 55.563 54.000 0.197 0.000 0.833 418 D CB -0.405 40.466 40.800 0.117 0.000 0.954 418 D HN 0.307 nan 8.370 nan 0.000 0.455 419 F N 1.926 121.914 119.950 0.065 0.000 2.102 419 F HA -0.167 4.360 4.527 0.000 0.000 0.298 419 F C 2.325 178.147 175.800 0.037 0.000 1.105 419 F CA 1.717 59.744 58.000 0.044 0.000 1.239 419 F CB -0.275 38.747 39.000 0.036 0.000 0.991 419 F HN -0.066 nan 8.300 nan 0.000 0.474 420 A N -0.385 122.552 122.820 0.195 0.000 1.892 420 A HA -0.258 4.063 4.320 0.000 0.000 0.218 420 A C 2.049 179.532 177.584 -0.168 0.000 1.188 420 A CA 2.035 54.060 52.037 -0.020 0.000 0.631 420 A CB -1.642 17.310 19.000 -0.081 0.000 0.822 420 A HN 0.571 nan 8.150 nan 0.000 0.447 421 Y N -0.331 119.951 120.300 -0.030 0.000 2.314 421 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 421 Y C 2.859 178.707 175.900 -0.086 0.000 1.129 421 Y CA 0.575 58.641 58.100 -0.057 0.000 1.201 421 Y CB -0.515 37.923 38.460 -0.036 0.000 0.999 421 Y HN 0.336 nan 8.280 nan 0.000 0.541 422 A N 0.118 122.949 122.820 0.019 0.000 1.898 422 A HA -0.142 4.179 4.320 0.000 0.000 0.216 422 A C 2.107 179.614 177.584 -0.128 0.000 1.181 422 A CA 1.592 53.591 52.037 -0.063 0.000 0.620 422 A CB -0.740 18.192 19.000 -0.113 0.000 0.819 422 A HN 0.312 nan 8.150 nan 0.000 0.442 423 I N -1.553 118.856 120.570 -0.268 0.000 2.179 423 I HA -0.058 4.112 4.170 0.000 0.000 0.242 423 I C 1.089 177.208 176.117 0.004 0.000 1.088 423 I CA 1.619 62.781 61.300 -0.230 0.000 1.357 423 I CB -1.499 36.294 38.000 -0.345 0.000 1.051 423 I HN 0.608 nan 8.210 nan 0.000 0.409 424 H N -2.095 116.912 119.070 -0.105 0.000 3.057 424 H HA 0.141 4.697 4.556 0.000 0.000 0.308 424 H C 0.523 175.842 175.328 -0.014 0.000 1.276 424 H CA -0.094 55.927 56.048 -0.044 0.000 1.325 424 H CB 0.824 30.559 29.762 -0.046 0.000 1.963 424 H HN -0.215 nan 8.280 nan 0.000 0.524 425 S N 2.012 117.413 115.700 -0.498 0.000 2.423 425 S HA -0.056 4.414 4.470 0.000 0.000 0.231 425 S C 1.933 176.351 174.600 -0.304 0.000 1.014 425 S CA 1.467 59.515 58.200 -0.253 0.000 0.965 425 S CB -0.337 62.746 63.200 -0.195 0.000 0.785 425 S HN 0.635 nan 8.310 nan 0.000 0.495 426 A N 0.380 122.897 122.820 -0.505 0.000 2.014 426 A HA 0.063 4.383 4.320 0.000 0.000 0.218 426 A C 2.187 179.720 177.584 -0.084 0.000 1.163 426 A CA 1.287 53.230 52.037 -0.157 0.000 0.652 426 A CB -0.557 18.472 19.000 0.048 0.000 0.808 426 A HN 0.430 nan 8.150 nan 0.000 0.449 427 V N -0.301 119.565 119.914 -0.080 0.000 2.323 427 V HA -0.105 4.016 4.120 0.000 0.000 0.244 427 V C 2.812 178.768 176.094 -0.229 0.000 1.041 427 V CA 1.819 64.069 62.300 -0.084 0.000 1.025 427 V CB -1.334 30.469 31.823 -0.033 0.000 0.656 427 V HN 0.565 nan 8.190 nan 0.000 0.451 428 G N -0.237 108.279 108.800 -0.473 0.000 2.432 428 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 428 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 428 G C 1.377 175.853 174.900 -0.707 0.000 1.135 428 G CA 1.061 45.536 45.100 -1.041 0.000 0.767 428 G HN 0.608 nan 8.290 nan 0.000 0.550 429 N N -0.713 117.784 118.700 -0.338 0.000 2.409 429 N HA 0.077 4.817 4.740 0.000 0.000 0.179 429 N C 1.157 176.631 175.510 -0.060 0.000 1.032 429 N CA -0.013 52.989 53.050 -0.080 0.000 0.898 429 N CB 0.226 38.716 38.487 0.006 0.000 0.971 429 N HN 0.113 nan 8.380 nan 0.000 0.441 433 G N 1.206 110.007 108.800 0.002 0.000 2.430 433 G HA2 0.857 4.817 3.960 0.000 0.000 0.300 433 G HA3 0.857 4.817 3.960 0.000 0.000 0.300 433 G C -2.062 172.838 174.900 -0.001 0.000 1.330 433 G CA -0.097 45.003 45.100 0.000 0.000 0.813 433 G HN 0.892 nan 8.290 nan 0.000 0.487 434 A N -0.609 122.202 122.820 -0.014 0.000 2.610 434 A HA 0.879 5.199 4.320 0.000 0.000 0.291 434 A C -1.348 176.201 177.584 -0.058 0.000 1.086 434 A CA -0.683 51.339 52.037 -0.026 0.000 0.677 434 A CB 1.751 20.740 19.000 -0.017 0.000 1.278 434 A HN 0.682 nan 8.150 nan 0.000 0.414 435 K N 0.431 120.789 120.400 -0.070 0.000 2.443 435 K HA 0.598 4.918 4.320 0.000 0.000 0.252 435 K C -1.183 175.349 176.600 -0.114 0.000 0.933 435 K CA -0.735 55.497 56.287 -0.092 0.000 0.792 435 K CB 2.476 34.939 32.500 -0.062 0.000 1.185 435 K HN 0.943 nan 8.250 nan 0.000 0.425 436 V N -0.691 119.132 119.914 -0.150 0.000 2.409 436 V HA 0.386 4.506 4.120 0.000 0.000 0.291 436 V C -0.377 175.659 176.094 -0.097 0.000 1.020 436 V CA -0.697 61.522 62.300 -0.134 0.000 0.848 436 V CB 1.313 33.030 31.823 -0.176 0.000 0.990 436 V HN 0.840 nan 8.190 nan 0.000 0.430 437 D N 3.728 124.096 120.400 -0.054 0.000 2.708 437 D HA -0.175 4.465 4.640 0.000 0.000 0.236 437 D C 1.381 177.655 176.300 -0.044 0.000 1.146 437 D CA 2.084 56.063 54.000 -0.035 0.000 0.662 437 D CB -1.306 39.480 40.800 -0.023 0.000 1.059 437 D HN 1.963 nan 8.370 nan 0.000 0.428 438 G N -0.521 108.250 108.800 -0.048 0.000 2.179 438 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 438 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 438 G C 0.377 175.244 174.900 -0.054 0.000 0.977 438 G CA 0.546 45.620 45.100 -0.044 0.000 0.641 438 G HN 0.654 nan 8.290 nan 0.000 0.533 439 R N 0.040 120.494 120.500 -0.077 0.000 2.562 439 R HA 0.687 5.027 4.340 0.000 0.000 0.298 439 R C 0.460 176.689 176.300 -0.118 0.000 0.961 439 R CA -1.031 55.017 56.100 -0.088 0.000 0.881 439 R CB 0.696 30.940 30.300 -0.094 0.000 1.159 439 R HN 0.193 nan 8.270 nan 0.000 0.450 440 I N 4.516 125.028 120.570 -0.097 0.000 2.692 440 I HA 0.068 4.238 4.170 0.000 0.000 0.284 440 I C 0.221 176.252 176.117 -0.145 0.000 1.159 440 I CA 0.141 61.381 61.300 -0.100 0.000 1.423 440 I CB 1.057 39.018 38.000 -0.064 0.000 1.380 440 I HN 0.409 nan 8.210 nan 0.000 0.580 441 V N 3.836 123.654 119.914 -0.159 0.000 3.188 441 V HA 0.625 4.745 4.120 0.000 0.000 0.305 441 V C -2.662 173.384 176.094 -0.080 0.000 1.232 441 V CA -1.842 60.338 62.300 -0.200 0.000 1.043 441 V CB 1.428 32.953 31.823 -0.497 0.000 1.068 441 V HN 0.576 nan 8.190 nan 0.000 0.439 442 P HA 0.258 nan 4.420 nan 0.000 0.269 442 P C 0.728 178.070 177.300 0.070 0.000 1.215 442 P CA -0.024 63.099 63.100 0.038 0.000 0.780 442 P CB 1.063 32.803 31.700 0.066 0.000 0.898 443 I N 1.510 122.114 120.570 0.057 0.000 2.454 443 I HA -0.214 3.956 4.170 0.000 0.000 0.254 443 I C 1.139 177.312 176.117 0.093 0.000 1.156 443 I CA 1.602 62.942 61.300 0.067 0.000 1.433 443 I CB -0.609 37.421 38.000 0.051 0.000 1.082 443 I HN 0.360 nan 8.210 nan 0.000 0.432 444 D N -1.441 119.016 120.400 0.095 0.000 2.587 444 D HA -0.087 4.553 4.640 0.000 0.000 0.233 444 D C 0.240 176.602 176.300 0.102 0.000 1.213 444 D CA -0.555 53.496 54.000 0.085 0.000 0.827 444 D CB -1.034 39.800 40.800 0.057 0.000 1.006 444 D HN 0.282 nan 8.370 nan 0.000 0.490 445 Y N 2.058 122.361 120.300 0.005 0.000 2.544 445 Y HA 0.154 4.704 4.550 -0.000 0.000 0.330 445 Y C 0.266 176.163 175.900 -0.005 0.000 1.136 445 Y CA -0.400 57.697 58.100 -0.005 0.000 1.417 445 Y CB 0.649 39.100 38.460 -0.015 0.000 1.229 445 Y HN -0.212 nan 8.280 nan 0.000 0.532 446 K N 6.787 126.859 120.400 -0.546 0.000 2.292 446 K HA 0.222 4.542 4.320 0.000 0.000 0.290 446 K C -0.469 175.728 176.600 -0.672 0.000 1.083 446 K CA -0.412 55.609 56.287 -0.444 0.000 0.918 446 K CB 0.928 33.248 32.500 -0.301 0.000 1.089 446 K HN 0.555 nan 8.250 nan 0.000 0.473 447 V N 4.038 123.750 119.914 -0.337 0.000 3.096 447 V HA 0.063 4.183 4.120 0.000 0.000 0.306 447 V C -0.089 175.927 176.094 -0.130 0.000 1.088 447 V CA 0.210 62.408 62.300 -0.169 0.000 1.129 447 V CB 0.563 32.373 31.823 -0.021 0.000 1.014 447 V HN 0.776 nan 8.190 nan 0.000 0.486 448 K N 2.570 122.950 120.400 -0.035 0.000 2.435 448 K HA 0.524 4.845 4.320 0.000 0.000 0.251 448 K C -0.608 176.015 176.600 0.038 0.000 0.954 448 K CA -0.697 55.580 56.287 -0.016 0.000 0.820 448 K CB 1.486 33.987 32.500 0.003 0.000 1.292 448 K HN 0.470 nan 8.250 nan 0.000 0.436 449 T N 1.136 115.715 114.554 0.042 0.000 2.891 449 T HA 0.170 4.520 4.350 0.000 0.000 0.296 449 T C 1.231 176.044 174.700 0.188 0.000 1.025 449 T CA 1.788 63.962 62.100 0.123 0.000 1.149 449 T CB 0.096 69.070 68.868 0.177 0.000 1.007 449 T HN 0.973 nan 8.240 nan 0.000 0.528 450 G N 2.906 111.885 108.800 0.299 0.000 2.217 450 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 450 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 450 G C -0.036 175.047 174.900 0.306 0.000 0.990 450 G CA -0.071 45.255 45.100 0.376 0.000 0.627 450 G HN 0.703 nan 8.290 nan 0.000 0.522 451 E N 0.578 120.912 120.200 0.224 0.000 2.366 451 E HA 0.462 4.812 4.350 0.000 0.000 0.266 451 E C 0.244 176.939 176.600 0.159 0.000 1.051 451 E CA -0.553 55.936 56.400 0.149 0.000 0.884 451 E CB 0.930 30.695 29.700 0.108 0.000 1.006 451 E HN 0.208 nan 8.360 nan 0.000 0.417 452 I N 3.652 124.270 120.570 0.080 0.000 2.312 452 I HA 0.267 4.438 4.170 0.000 0.000 0.290 452 I C 0.039 176.113 176.117 -0.071 0.000 1.008 452 I CA -0.319 61.015 61.300 0.056 0.000 1.226 452 I CB 0.162 38.184 38.000 0.036 0.000 1.371 452 I HN 0.387 nan 8.210 nan 0.000 0.468 453 I N 5.321 125.762 120.570 -0.214 0.000 2.312 453 I HA 0.229 4.399 4.170 0.000 0.000 0.290 453 I C -0.049 175.944 176.117 -0.208 0.000 1.008 453 I CA -0.303 60.755 61.300 -0.404 0.000 1.226 453 I CB 1.342 38.655 38.000 -1.145 0.000 1.371 453 I HN 0.420 nan 8.210 nan 0.000 0.468 454 D N 7.047 127.392 120.400 -0.091 0.000 2.441 454 D HA 0.236 4.876 4.640 0.000 0.000 0.231 454 D C -0.593 175.718 176.300 0.018 0.000 1.073 454 D CA -0.358 53.645 54.000 0.004 0.000 0.850 454 D CB 1.661 42.459 40.800 -0.002 0.000 1.062 454 D HN 0.092 nan 8.370 nan 0.000 0.524 455 V N 5.226 125.192 119.914 0.086 0.000 2.470 455 V HA 0.144 4.264 4.120 0.000 0.000 0.276 455 V C 0.766 176.885 176.094 0.041 0.000 1.040 455 V CA -0.440 61.906 62.300 0.076 0.000 1.008 455 V CB 0.948 32.851 31.823 0.134 0.000 0.990 455 V HN 0.409 nan 8.190 nan 0.000 0.477 456 L N 5.326 126.560 121.223 0.019 0.000 2.312 456 L HA 0.298 4.638 4.340 0.000 0.000 0.287 456 L C 0.744 177.618 176.870 0.006 0.000 1.091 456 L CA 0.335 55.181 54.840 0.010 0.000 0.846 456 L CB 0.779 42.838 42.059 0.001 0.000 1.219 456 L HN 0.733 nan 8.230 nan 0.000 0.439 457 T N 1.239 115.797 114.554 0.007 0.000 2.918 457 T HA 0.141 4.491 4.350 0.000 0.000 0.283 457 T C 0.322 175.023 174.700 0.001 0.000 1.001 457 T CA -0.382 61.718 62.100 0.000 0.000 1.041 457 T CB 1.406 70.276 68.868 0.004 0.000 1.028 457 T HN 0.541 nan 8.240 nan 0.000 0.511 458 T N 3.488 118.040 114.554 -0.002 0.000 2.853 458 T HA 0.245 4.595 4.350 0.000 0.000 0.298 458 T C 0.292 174.994 174.700 0.003 0.000 0.978 458 T CA -0.290 61.810 62.100 0.001 0.000 1.152 458 T CB -0.176 68.692 68.868 0.000 0.000 0.914 458 T HN 0.598 nan 8.240 nan 0.000 0.539 459 K N 0.000 120.402 120.400 0.004 0.000 2.780 459 K HA 0.000 4.320 4.320 0.000 0.000 0.191 459 K CA 0.000 56.290 56.287 0.005 0.000 0.838 459 K CB 0.000 32.502 32.500 0.004 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543