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 2vje_1_B DATA FIRST_RESID 430 DATA SEQUENCE CQNLLKPCSL CEKRPRDGNI IHGRTGHLVT CFHCARRLKK AGASCPICKK DATA SEQUENCE EIQLVIKVFI A 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 430 C HA 0.000 nan 4.460 nan 0.000 0.325 430 C C 0.000 174.997 174.990 0.011 0.000 1.270 430 C CA 0.000 59.024 59.018 0.010 0.000 1.963 430 C CB 0.000 27.748 27.740 0.013 0.000 2.134 431 Q N 1.569 121.375 119.800 0.011 0.000 2.364 431 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 431 Q C 1.107 177.114 176.000 0.012 0.000 0.970 431 Q CA 2.236 58.046 55.803 0.010 0.000 0.888 431 Q CB -0.520 28.224 28.738 0.009 0.000 0.951 431 Q HN 0.855 nan 8.270 nan 0.000 0.469 432 N N 0.725 119.433 118.700 0.014 0.000 2.331 432 N HA -0.006 4.734 4.740 0.000 0.000 0.180 432 N C 1.417 176.936 175.510 0.015 0.000 1.019 432 N CA 0.673 53.733 53.050 0.016 0.000 0.881 432 N CB -0.003 38.498 38.487 0.022 0.000 0.972 432 N HN 0.194 nan 8.380 nan 0.000 0.435 433 L N 0.602 121.833 121.223 0.013 0.000 2.353 433 L HA -0.085 4.255 4.340 0.000 0.000 0.220 433 L C 1.466 178.341 176.870 0.008 0.000 1.133 433 L CA 0.721 55.567 54.840 0.010 0.000 0.798 433 L CB -0.159 41.904 42.059 0.007 0.000 0.922 433 L HN 0.298 nan 8.230 nan 0.000 0.445 434 L N -1.009 120.219 121.223 0.009 0.000 2.558 434 L HA 0.031 4.371 4.340 0.000 0.000 0.225 434 L C 0.826 177.701 176.870 0.008 0.000 1.128 434 L CA 0.173 55.018 54.840 0.008 0.000 0.868 434 L CB -0.165 41.899 42.059 0.008 0.000 1.006 434 L HN 0.120 nan 8.230 nan 0.000 0.454 435 K N 0.895 121.301 120.400 0.010 0.000 2.185 435 K HA 0.300 4.620 4.320 0.000 0.000 0.271 435 K C -2.266 174.340 176.600 0.010 0.000 1.013 435 K CA -1.943 54.350 56.287 0.010 0.000 0.943 435 K CB 0.308 32.815 32.500 0.011 0.000 0.998 435 K HN -0.229 nan 8.250 nan 0.000 0.468 436 P HA -0.075 nan 4.420 nan 0.000 0.270 436 P C -0.099 177.209 177.300 0.014 0.000 1.223 436 P CA -0.543 62.564 63.100 0.011 0.000 0.785 436 P CB 0.385 32.091 31.700 0.010 0.000 0.923 437 C N 2.530 121.841 119.300 0.019 0.000 2.275 437 C HA -0.059 4.402 4.460 0.000 0.000 0.391 437 C C 2.172 177.174 174.990 0.019 0.000 1.503 437 C CA 1.034 60.066 59.018 0.023 0.000 1.502 437 C CB -1.383 26.377 27.740 0.034 0.000 2.529 437 C HN 0.718 nan 8.230 nan 0.000 0.588 438 S N 4.608 120.318 115.700 0.017 0.000 2.474 438 S HA -0.080 4.390 4.470 0.000 0.000 0.235 438 S C 1.364 175.971 174.600 0.011 0.000 0.997 438 S CA 1.174 59.381 58.200 0.012 0.000 0.949 438 S CB -0.257 62.949 63.200 0.009 0.000 0.766 438 S HN 0.845 nan 8.310 nan 0.000 0.517 439 L N 0.927 122.159 121.223 0.015 0.000 2.194 439 L HA 0.067 4.408 4.340 0.000 0.000 0.197 439 L C 3.018 179.901 176.870 0.021 0.000 1.106 439 L CA 1.094 55.943 54.840 0.015 0.000 0.785 439 L CB -0.891 41.176 42.059 0.014 0.000 0.960 439 L HN 0.599 nan 8.230 nan 0.000 0.465 440 C N -1.408 117.912 119.300 0.033 0.000 2.495 440 C HA 0.129 4.590 4.460 0.000 0.000 0.275 440 C C 1.225 176.228 174.990 0.020 0.000 1.392 440 C CA -0.300 58.739 59.018 0.034 0.000 1.766 440 C CB -0.610 27.163 27.740 0.055 0.000 1.933 440 C HN 0.701 nan 8.230 nan 0.000 0.519 441 E N 0.961 121.172 120.200 0.019 0.000 3.170 441 E HA -0.260 4.090 4.350 0.000 0.000 0.284 441 E C 0.623 177.229 176.600 0.009 0.000 0.967 441 E CA 1.198 57.605 56.400 0.012 0.000 0.919 441 E CB -1.305 28.401 29.700 0.009 0.000 1.469 441 E HN 0.989 nan 8.360 nan 0.000 0.444 442 K N -0.494 119.912 120.400 0.009 0.000 2.586 442 K HA 0.325 4.645 4.320 0.000 0.000 0.198 442 K C 0.177 176.777 176.600 0.000 0.000 1.170 442 K CA -0.381 55.907 56.287 0.002 0.000 1.069 442 K CB 0.977 33.474 32.500 -0.004 0.000 0.944 442 K HN -0.087 nan 8.250 nan 0.000 0.572 443 R N 1.571 122.076 120.500 0.009 0.000 2.771 443 R HA 0.454 4.795 4.340 0.000 0.000 0.274 443 R C -2.863 173.447 176.300 0.016 0.000 0.987 443 R CA -2.027 54.080 56.100 0.011 0.000 0.908 443 R CB 2.037 32.348 30.300 0.019 0.000 1.213 443 R HN 0.006 nan 8.270 nan 0.000 0.468 444 P HA 0.106 nan 4.420 nan 0.000 0.274 444 P C -0.966 176.338 177.300 0.008 0.000 1.237 444 P CA -0.297 62.806 63.100 0.006 0.000 0.793 444 P CB 0.625 32.323 31.700 -0.003 0.000 0.977 445 R N 1.950 122.452 120.500 0.004 0.000 2.609 445 R HA 0.090 4.431 4.340 0.000 0.000 0.271 445 R C 0.065 176.355 176.300 -0.017 0.000 1.403 445 R CA 0.190 56.294 56.100 0.006 0.000 1.138 445 R CB -0.514 29.792 30.300 0.010 0.000 1.142 445 R HN 0.491 nan 8.270 nan 0.000 0.559 446 D N 0.395 120.782 120.400 -0.022 0.000 2.563 446 D HA 0.050 4.690 4.640 0.000 0.000 0.237 446 D C 0.321 176.598 176.300 -0.039 0.000 1.282 446 D CA -0.332 53.614 54.000 -0.090 0.000 0.816 446 D CB 0.722 41.405 40.800 -0.195 0.000 1.066 446 D HN 0.319 nan 8.370 nan 0.000 0.501 447 G N 0.493 109.328 108.800 0.059 0.000 2.716 447 G HA2 0.246 4.206 3.960 0.000 0.000 0.333 447 G HA3 0.246 4.206 3.960 0.000 0.000 0.333 447 G C -0.649 174.297 174.900 0.077 0.000 1.168 447 G CA -0.653 44.539 45.100 0.154 0.000 1.064 447 G HN 0.003 nan 8.290 nan 0.000 0.479 448 N N 2.301 121.033 118.700 0.053 0.000 2.430 448 N HA 0.203 4.943 4.740 0.000 0.000 0.265 448 N C -0.048 175.460 175.510 -0.002 0.000 1.100 448 N CA -0.360 52.693 53.050 0.005 0.000 0.961 448 N CB 0.742 39.213 38.487 -0.026 0.000 1.075 448 N HN 0.318 nan 8.380 nan 0.000 0.478 449 I N 4.753 125.304 120.570 -0.031 0.000 2.304 449 I HA 0.276 4.446 4.170 0.000 0.000 0.291 449 I C 0.159 176.131 176.117 -0.241 0.000 1.018 449 I CA -0.393 60.867 61.300 -0.066 0.000 1.260 449 I CB 0.655 38.652 38.000 -0.005 0.000 1.390 449 I HN 0.325 nan 8.210 nan 0.000 0.475 450 I N 6.746 127.181 120.570 -0.226 0.000 2.441 450 I HA 0.335 4.505 4.170 0.000 0.000 0.295 450 I C -0.979 174.997 176.117 -0.234 0.000 0.994 450 I CA -0.617 60.498 61.300 -0.307 0.000 1.144 450 I CB 1.390 39.316 38.000 -0.124 0.000 1.314 450 I HN 0.585 nan 8.210 nan 0.000 0.445 451 H N 3.704 122.788 119.070 0.024 0.000 3.240 451 H HA 0.684 5.241 4.556 0.000 0.000 0.326 451 H C 0.031 175.368 175.328 0.015 0.000 1.015 451 H CA -0.720 55.343 56.048 0.024 0.000 1.504 451 H CB 0.587 30.372 29.762 0.038 0.000 1.754 451 H HN 0.813 nan 8.280 nan 0.000 0.505 452 G N 2.686 111.571 108.800 0.141 0.000 2.536 452 G HA2 -0.330 3.631 3.960 0.000 0.000 0.280 452 G HA3 -0.330 3.631 3.960 0.000 0.000 0.280 452 G C 0.524 175.462 174.900 0.063 0.000 1.152 452 G CA 0.093 45.248 45.100 0.091 0.000 0.970 452 G HN 0.628 nan 8.290 nan 0.000 0.549 453 R N 2.014 122.550 120.500 0.060 0.000 2.609 453 R HA 0.341 4.681 4.340 0.000 0.000 0.326 453 R C 0.828 177.144 176.300 0.027 0.000 1.090 453 R CA 0.975 57.094 56.100 0.031 0.000 1.072 453 R CB -0.216 30.096 30.300 0.020 0.000 1.330 453 R HN 0.985 nan 8.270 nan 0.000 0.572 454 T N -3.338 111.256 114.554 0.067 0.000 2.916 454 T HA 0.843 5.193 4.350 0.000 0.000 0.292 454 T C 0.148 174.775 174.700 -0.122 0.000 1.064 454 T CA -0.938 61.181 62.100 0.032 0.000 1.011 454 T CB 2.993 71.921 68.868 0.101 0.000 1.152 454 T HN 0.102 nan 8.240 nan 0.000 0.510 455 G N -0.160 108.502 108.800 -0.230 0.000 2.733 455 G HA2 0.596 4.557 3.960 0.000 0.000 0.297 455 G HA3 0.596 4.557 3.960 0.000 0.000 0.297 455 G C -2.076 172.622 174.900 -0.337 0.000 1.422 455 G CA -0.778 44.105 45.100 -0.363 0.000 0.942 455 G HN 0.891 nan 8.290 nan 0.000 0.510 456 H N 0.092 119.100 119.070 -0.104 0.000 2.505 456 H HA 0.494 5.050 4.556 0.000 0.000 0.338 456 H C -0.731 174.587 175.328 -0.016 0.000 1.057 456 H CA -0.506 55.543 56.048 0.002 0.000 1.202 456 H CB 2.349 32.157 29.762 0.077 0.000 1.466 456 H HN 0.347 nan 8.280 nan 0.000 0.499 457 L N 6.002 127.282 121.223 0.095 0.000 2.371 457 L HA 0.238 4.578 4.340 0.000 0.000 0.262 457 L C -0.059 176.848 176.870 0.062 0.000 1.054 457 L CA -0.173 54.698 54.840 0.051 0.000 0.924 457 L CB 0.344 42.409 42.059 0.010 0.000 1.295 457 L HN 0.663 nan 8.230 nan 0.000 0.441 458 V N 0.191 120.143 119.914 0.063 0.000 3.382 458 V HA 0.454 4.574 4.120 0.000 0.000 0.296 458 V C 0.419 176.532 176.094 0.032 0.000 1.529 458 V CA 0.690 63.017 62.300 0.046 0.000 1.048 458 V CB 0.005 31.855 31.823 0.045 0.000 0.878 458 V HN 0.631 nan 8.190 nan 0.000 0.442 459 T N -0.704 113.870 114.554 0.033 0.000 2.888 459 T HA 0.643 4.993 4.350 0.000 0.000 0.288 459 T C 0.237 174.962 174.700 0.042 0.000 1.063 459 T CA -0.036 62.083 62.100 0.031 0.000 1.010 459 T CB 1.417 70.297 68.868 0.020 0.000 1.214 459 T HN 0.866 nan 8.240 nan 0.000 0.533 460 C N 0.217 119.551 119.300 0.056 0.000 2.480 460 C HA 0.615 5.076 4.460 0.000 0.000 0.358 460 C C 1.767 176.834 174.990 0.129 0.000 1.309 460 C CA -0.778 58.293 59.018 0.088 0.000 2.465 460 C CB -0.968 26.830 27.740 0.096 0.000 2.379 460 C HN 0.805 nan 8.230 nan 0.000 0.642 461 F N 1.031 120.976 119.950 -0.008 0.000 2.095 461 F HA -0.085 4.443 4.527 0.000 0.000 0.298 461 F C 2.594 178.413 175.800 0.032 0.000 1.104 461 F CA 2.589 60.584 58.000 -0.010 0.000 1.232 461 F CB -1.026 37.953 39.000 -0.035 0.000 0.987 461 F HN 0.943 nan 8.300 nan 0.000 0.475 462 H N -0.884 118.146 119.070 -0.065 0.000 2.319 462 H HA -0.203 4.353 4.556 0.001 0.000 0.299 462 H C 2.288 177.530 175.328 -0.143 0.000 1.092 462 H CA 2.670 58.634 56.048 -0.140 0.000 1.302 462 H CB -0.763 28.983 29.762 -0.028 0.000 1.373 462 H HN 0.351 nan 8.280 nan 0.000 0.497 463 C N 0.531 119.780 119.300 -0.084 0.000 2.466 463 C HA 0.124 4.584 4.460 0.000 0.000 0.278 463 C C 3.132 178.032 174.990 -0.149 0.000 1.288 463 C CA 0.725 59.668 59.018 -0.124 0.000 1.722 463 C CB -1.242 26.502 27.740 0.006 0.000 2.017 463 C HN 0.816 nan 8.230 nan 0.000 0.488 464 A N 0.937 123.683 122.820 -0.122 0.000 1.883 464 A HA -0.230 4.090 4.320 0.000 0.000 0.217 464 A C 2.200 179.670 177.584 -0.190 0.000 1.186 464 A CA 1.707 53.674 52.037 -0.118 0.000 0.624 464 A CB -0.539 18.422 19.000 -0.065 0.000 0.822 464 A HN 0.662 nan 8.150 nan 0.000 0.444 465 R N -1.123 119.180 120.500 -0.330 0.000 2.081 465 R HA -0.058 4.283 4.340 0.000 0.000 0.235 465 R C 2.452 178.599 176.300 -0.254 0.000 1.131 465 R CA 1.206 57.101 56.100 -0.341 0.000 0.960 465 R CB -0.251 29.744 30.300 -0.509 0.000 0.856 465 R HN 0.347 nan 8.270 nan 0.000 0.436 466 R N 0.799 121.125 120.500 -0.291 0.000 2.091 466 R HA -0.118 4.222 4.340 0.000 0.000 0.238 466 R C 2.322 178.535 176.300 -0.145 0.000 1.136 466 R CA 1.277 57.237 56.100 -0.233 0.000 0.959 466 R CB -0.763 29.365 30.300 -0.286 0.000 0.856 466 R HN 0.293 nan 8.270 nan 0.000 0.437 467 L N 0.698 121.846 121.223 -0.125 0.000 2.012 467 L HA -0.197 4.144 4.340 0.000 0.000 0.210 467 L C 2.746 179.576 176.870 -0.066 0.000 1.073 467 L CA 1.537 56.330 54.840 -0.078 0.000 0.748 467 L CB -0.496 41.528 42.059 -0.058 0.000 0.891 467 L HN 0.186 nan 8.230 nan 0.000 0.431 468 K N 0.592 120.946 120.400 -0.077 0.000 2.032 468 K HA -0.262 4.059 4.320 0.000 0.000 0.209 468 K C 2.266 178.832 176.600 -0.057 0.000 1.048 468 K CA 1.655 57.907 56.287 -0.058 0.000 0.927 468 K CB -0.036 32.424 32.500 -0.066 0.000 0.712 468 K HN 0.103 nan 8.250 nan 0.000 0.441 469 K N 0.001 120.354 120.400 -0.078 0.000 2.097 469 K HA -0.110 4.211 4.320 0.000 0.000 0.206 469 K C 1.685 178.254 176.600 -0.052 0.000 1.049 469 K CA 1.266 57.513 56.287 -0.067 0.000 0.933 469 K CB -0.123 32.326 32.500 -0.085 0.000 0.717 469 K HN 0.221 nan 8.250 nan 0.000 0.442 470 A N 0.271 123.058 122.820 -0.054 0.000 2.209 470 A HA 0.101 4.422 4.320 0.000 0.000 0.212 470 A C 1.349 178.915 177.584 -0.030 0.000 1.158 470 A CA 1.022 53.035 52.037 -0.041 0.000 0.742 470 A CB -0.618 18.356 19.000 -0.042 0.000 0.790 470 A HN 0.572 nan 8.150 nan 0.000 0.472 471 G N -1.672 107.111 108.800 -0.029 0.000 2.179 471 G HA2 0.019 3.979 3.960 0.000 0.000 0.257 471 G HA3 0.019 3.979 3.960 0.000 0.000 0.257 471 G C 0.495 175.386 174.900 -0.015 0.000 1.010 471 G CA 0.571 45.660 45.100 -0.019 0.000 0.736 471 G HN 1.592 nan 8.290 nan 0.000 0.513 472 A N -0.125 122.684 122.820 -0.020 0.000 2.406 472 A HA 0.720 5.041 4.320 0.000 0.000 0.243 472 A C 1.123 178.705 177.584 -0.004 0.000 1.082 472 A CA 0.908 52.936 52.037 -0.015 0.000 0.786 472 A CB 0.330 19.317 19.000 -0.021 0.000 1.029 472 A HN 1.958 nan 8.150 nan 0.000 0.495 473 S N -0.106 115.595 115.700 0.000 0.000 2.693 473 S HA 0.363 4.834 4.470 0.000 0.000 0.276 473 S C 0.421 175.036 174.600 0.025 0.000 1.192 473 S CA -0.267 57.942 58.200 0.015 0.000 0.994 473 S CB 0.601 63.803 63.200 0.004 0.000 1.012 473 S HN 1.415 nan 8.310 nan 0.000 0.550 474 C N 3.408 122.747 119.300 0.065 0.000 2.538 474 C HA 0.227 4.687 4.460 0.000 0.000 0.408 474 C C -0.755 174.241 174.990 0.011 0.000 1.421 474 C CA -1.114 57.955 59.018 0.085 0.000 1.642 474 C CB -0.336 27.540 27.740 0.226 0.000 2.553 474 C HN 0.774 nan 8.230 nan 0.000 0.604 475 P HA -0.079 nan 4.420 nan 0.000 0.226 475 P C 1.362 178.613 177.300 -0.083 0.000 1.153 475 P CA 1.326 64.404 63.100 -0.038 0.000 0.777 475 P CB -0.017 31.667 31.700 -0.028 0.000 0.794 476 I N 0.123 120.600 120.570 -0.154 0.000 2.364 476 I HA -0.059 4.111 4.170 0.000 0.000 0.241 476 I C 2.481 178.454 176.117 -0.240 0.000 1.082 476 I CA 1.297 62.427 61.300 -0.283 0.000 1.401 476 I CB -1.583 36.013 38.000 -0.675 0.000 1.126 476 I HN 0.131 nan 8.210 nan 0.000 0.429 477 C N -0.756 118.410 119.300 -0.224 0.000 3.070 477 C HA 0.347 4.808 4.460 0.000 0.000 0.280 477 C C 1.109 176.042 174.990 -0.094 0.000 1.264 477 C CA -0.461 58.476 59.018 -0.135 0.000 1.690 477 C CB 0.010 27.696 27.740 -0.091 0.000 2.049 477 C HN 0.495 nan 8.230 nan 0.000 0.636 478 K N 0.334 120.694 120.400 -0.066 0.000 3.341 478 K HA -0.168 4.152 4.320 0.000 0.000 0.305 478 K C -0.328 176.248 176.600 -0.041 0.000 1.270 478 K CA 1.062 57.324 56.287 -0.042 0.000 0.897 478 K CB -1.902 30.573 32.500 -0.041 0.000 1.264 478 K HN 0.740 nan 8.250 nan 0.000 0.468 479 K N 1.627 121.987 120.400 -0.067 0.000 2.154 479 K HA 0.136 4.456 4.320 0.000 0.000 0.264 479 K C 0.616 177.237 176.600 0.035 0.000 1.008 479 K CA -0.411 55.836 56.287 -0.066 0.000 0.937 479 K CB 0.746 33.096 32.500 -0.249 0.000 1.002 479 K HN 0.165 nan 8.250 nan 0.000 0.469 480 E N 2.816 123.037 120.200 0.035 0.000 2.529 480 E HA -0.099 4.251 4.350 0.000 0.000 0.259 480 E C -0.720 175.942 176.600 0.103 0.000 0.966 480 E CA -0.028 56.403 56.400 0.052 0.000 0.937 480 E CB 0.385 30.107 29.700 0.036 0.000 0.923 480 E HN 0.331 nan 8.360 nan 0.000 0.468 481 I N 5.420 126.038 120.570 0.080 0.000 2.379 481 I HA -0.045 4.125 4.170 0.000 0.000 0.290 481 I C 1.228 177.374 176.117 0.048 0.000 1.063 481 I CA 0.132 61.478 61.300 0.076 0.000 1.351 481 I CB 0.833 38.856 38.000 0.038 0.000 1.410 481 I HN 0.672 nan 8.210 nan 0.000 0.505 482 Q N 4.832 124.664 119.800 0.053 0.000 2.297 482 Q HA 0.208 4.548 4.340 0.000 0.000 0.203 482 Q C -0.329 175.683 176.000 0.020 0.000 0.931 482 Q CA 0.572 56.396 55.803 0.036 0.000 0.885 482 Q CB 0.729 29.495 28.738 0.046 0.000 0.991 482 Q HN 0.551 nan 8.270 nan 0.000 0.498 483 L N -0.283 120.946 121.223 0.010 0.000 2.513 483 L HA 0.445 4.785 4.340 0.000 0.000 0.261 483 L C -1.825 175.052 176.870 0.012 0.000 0.945 483 L CA -0.787 54.061 54.840 0.013 0.000 0.848 483 L CB 2.404 44.471 42.059 0.013 0.000 1.334 483 L HN -0.298 nan 8.230 nan 0.000 0.407 484 V N 5.687 125.626 119.914 0.042 0.000 2.487 484 V HA 0.640 4.760 4.120 0.000 0.000 0.298 484 V C -0.606 175.629 176.094 0.235 0.000 1.028 484 V CA -0.487 61.864 62.300 0.084 0.000 0.860 484 V CB 1.744 33.566 31.823 -0.002 0.000 0.991 484 V HN 0.522 nan 8.190 nan 0.000 0.427 485 I N 3.969 124.681 120.570 0.238 0.000 2.545 485 I HA 0.458 4.629 4.170 0.000 0.000 0.292 485 I C -0.144 175.993 176.117 0.034 0.000 1.040 485 I CA -1.153 60.232 61.300 0.141 0.000 1.068 485 I CB 2.119 40.139 38.000 0.034 0.000 1.251 485 I HN 0.580 nan 8.210 nan 0.000 0.424 486 K N 5.350 125.501 120.400 -0.415 0.000 2.312 486 K HA 0.449 4.770 4.320 0.000 0.000 0.287 486 K C -1.217 175.046 176.600 -0.561 0.000 1.062 486 K CA -0.117 55.704 56.287 -0.777 0.000 0.934 486 K CB 0.670 32.396 32.500 -1.290 0.000 1.027 486 K HN 0.357 nan 8.250 nan 0.000 0.478 487 V N 6.199 125.794 119.914 -0.531 0.000 2.427 487 V HA 0.468 4.589 4.120 0.000 0.000 0.286 487 V C -0.801 174.933 176.094 -0.600 0.000 1.034 487 V CA -0.615 61.453 62.300 -0.385 0.000 0.893 487 V CB 0.671 32.389 31.823 -0.174 0.000 0.982 487 V HN 0.595 nan 8.190 nan 0.000 0.452 488 F N 4.600 124.516 119.950 -0.057 0.000 2.449 488 F HA 0.580 5.107 4.527 0.000 0.000 0.342 488 F C 0.229 176.011 175.800 -0.030 0.000 1.127 488 F CA -0.617 57.356 58.000 -0.045 0.000 0.975 488 F CB 1.312 40.282 39.000 -0.051 0.000 1.146 488 F HN 0.233 nan 8.300 nan 0.000 0.444 489 I N 3.639 124.280 120.570 0.117 0.000 2.371 489 I HA 0.558 4.728 4.170 0.000 0.000 0.290 489 I C 0.279 176.440 176.117 0.074 0.000 1.028 489 I CA -0.169 61.171 61.300 0.068 0.000 1.345 489 I CB 0.842 38.862 38.000 0.034 0.000 1.407 489 I HN 0.740 nan 8.210 nan 0.000 0.501 490 A N 0.000 122.852 122.820 0.053 0.000 2.254 490 A HA 0.000 4.320 4.320 0.000 0.000 0.244 490 A CA 0.000 52.058 52.037 0.035 0.000 0.836 490 A CB 0.000 19.017 19.000 0.027 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486