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_D DATA FIRST_RESID 429 DATA SEQUENCE DCQNLLKPCS LCEKRPRDGN IIHGRTGHLV TCFHCARRLK KAGASCPICK DATA SEQUENCE KEIQLVIKVF IA 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 429 D HA 0.000 nan 4.640 nan 0.000 0.175 429 D C 0.000 176.304 176.300 0.007 0.000 2.045 429 D CA 0.000 54.004 54.000 0.006 0.000 0.868 429 D CB 0.000 40.803 40.800 0.005 0.000 0.688 430 C N 2.600 121.905 119.300 0.007 0.000 2.627 430 C HA 0.450 4.910 4.460 0.000 0.000 0.404 430 C C 2.075 177.071 174.990 0.010 0.000 1.340 430 C CA 0.944 59.968 59.018 0.009 0.000 1.758 430 C CB -0.058 27.689 27.740 0.011 0.000 2.501 430 C HN 0.594 nan 8.230 nan 0.000 0.588 431 Q N 2.921 122.727 119.800 0.010 0.000 2.432 431 Q HA -0.058 4.282 4.340 0.000 0.000 0.205 431 Q C 1.222 177.229 176.000 0.011 0.000 0.945 431 Q CA 1.274 57.083 55.803 0.010 0.000 0.924 431 Q CB -0.255 28.488 28.738 0.009 0.000 1.016 431 Q HN 0.866 nan 8.270 nan 0.000 0.503 432 N N 1.094 119.802 118.700 0.014 0.000 2.309 432 N HA -0.035 4.705 4.740 0.000 0.000 0.182 432 N C 1.479 176.998 175.510 0.015 0.000 1.018 432 N CA 0.728 53.788 53.050 0.016 0.000 0.876 432 N CB -0.019 38.481 38.487 0.023 0.000 0.972 432 N HN 0.195 nan 8.380 nan 0.000 0.434 433 L N 0.631 121.862 121.223 0.013 0.000 2.456 433 L HA -0.069 4.271 4.340 0.000 0.000 0.224 433 L C 1.447 178.321 176.870 0.006 0.000 1.148 433 L CA 0.592 55.438 54.840 0.009 0.000 0.825 433 L CB -0.145 41.918 42.059 0.006 0.000 0.937 433 L HN 0.296 nan 8.230 nan 0.000 0.450 434 L N -1.016 120.212 121.223 0.008 0.000 2.529 434 L HA 0.037 4.377 4.340 0.000 0.000 0.223 434 L C 0.846 177.720 176.870 0.007 0.000 1.113 434 L CA 0.175 55.019 54.840 0.007 0.000 0.861 434 L CB -0.091 41.972 42.059 0.007 0.000 1.012 434 L HN 0.121 nan 8.230 nan 0.000 0.461 435 K N 0.677 121.082 120.400 0.008 0.000 2.154 435 K HA 0.282 4.602 4.320 0.000 0.000 0.264 435 K C -2.254 174.351 176.600 0.008 0.000 1.008 435 K CA -1.901 54.391 56.287 0.008 0.000 0.937 435 K CB 0.252 32.757 32.500 0.010 0.000 1.002 435 K HN -0.234 nan 8.250 nan 0.000 0.469 436 P HA -0.089 nan 4.420 nan 0.000 0.269 436 P C -0.248 177.059 177.300 0.012 0.000 1.217 436 P CA -0.509 62.596 63.100 0.008 0.000 0.783 436 P CB 0.378 32.082 31.700 0.006 0.000 0.898 437 C N 2.716 122.025 119.300 0.015 0.000 2.211 437 C HA -0.049 4.411 4.460 0.000 0.000 0.393 437 C C 2.123 177.124 174.990 0.018 0.000 1.531 437 C CA 0.947 59.978 59.018 0.022 0.000 1.465 437 C CB -1.597 26.162 27.740 0.031 0.000 2.534 437 C HN 0.711 nan 8.230 nan 0.000 0.592 438 S N 4.536 120.247 115.700 0.018 0.000 2.547 438 S HA -0.080 4.390 4.470 0.000 0.000 0.235 438 S C 1.261 175.868 174.600 0.012 0.000 0.980 438 S CA 1.183 59.391 58.200 0.013 0.000 0.941 438 S CB -0.297 62.910 63.200 0.012 0.000 0.763 438 S HN 0.865 nan 8.310 nan 0.000 0.532 439 L N 0.587 121.821 121.223 0.017 0.000 2.276 439 L HA 0.099 4.439 4.340 0.000 0.000 0.194 439 L C 2.968 179.851 176.870 0.020 0.000 1.099 439 L CA 0.938 55.789 54.840 0.018 0.000 0.800 439 L CB -0.760 41.312 42.059 0.022 0.000 0.994 439 L HN 0.611 nan 8.230 nan 0.000 0.475 440 C N -1.338 117.979 119.300 0.028 0.000 2.485 440 C HA 0.137 4.597 4.460 0.000 0.000 0.277 440 C C 1.228 176.224 174.990 0.010 0.000 1.376 440 C CA -0.226 58.806 59.018 0.023 0.000 1.759 440 C CB -0.530 27.228 27.740 0.030 0.000 1.970 440 C HN 0.700 nan 8.230 nan 0.000 0.509 441 E N 0.985 121.191 120.200 0.011 0.000 2.971 441 E HA -0.262 4.088 4.350 0.000 0.000 0.278 441 E C 0.703 177.304 176.600 0.002 0.000 1.009 441 E CA 1.166 57.570 56.400 0.006 0.000 0.862 441 E CB -1.290 28.413 29.700 0.005 0.000 1.436 441 E HN 0.981 nan 8.360 nan 0.000 0.434 442 K N -0.434 119.965 120.400 -0.001 0.000 2.553 442 K HA 0.301 4.621 4.320 0.000 0.000 0.205 442 K C 0.291 176.884 176.600 -0.011 0.000 1.168 442 K CA -0.326 55.956 56.287 -0.009 0.000 1.043 442 K CB 0.997 33.487 32.500 -0.017 0.000 0.967 442 K HN -0.075 nan 8.250 nan 0.000 0.585 443 R N 1.609 122.108 120.500 -0.003 0.000 2.771 443 R HA 0.445 4.785 4.340 0.000 0.000 0.274 443 R C -2.893 173.412 176.300 0.008 0.000 0.987 443 R CA -2.055 54.046 56.100 0.001 0.000 0.908 443 R CB 1.962 32.265 30.300 0.005 0.000 1.213 443 R HN -0.016 nan 8.270 nan 0.000 0.468 444 P HA 0.106 nan 4.420 nan 0.000 0.274 444 P C -0.896 176.405 177.300 0.002 0.000 1.237 444 P CA -0.329 62.770 63.100 -0.000 0.000 0.793 444 P CB 0.658 32.351 31.700 -0.011 0.000 0.977 445 R N 1.902 122.402 120.500 -0.000 0.000 2.878 445 R HA 0.074 4.414 4.340 0.000 0.000 0.239 445 R C 0.109 176.397 176.300 -0.020 0.000 1.515 445 R CA 0.183 56.285 56.100 0.003 0.000 1.210 445 R CB -0.561 29.745 30.300 0.009 0.000 1.209 445 R HN 0.489 nan 8.270 nan 0.000 0.610 446 D N 0.076 120.459 120.400 -0.028 0.000 2.535 446 D HA 0.044 4.685 4.640 0.000 0.000 0.229 446 D C 0.405 176.676 176.300 -0.048 0.000 1.238 446 D CA -0.311 53.630 54.000 -0.099 0.000 0.824 446 D CB 0.744 41.416 40.800 -0.213 0.000 1.045 446 D HN 0.281 nan 8.370 nan 0.000 0.500 447 G N 0.498 109.330 108.800 0.054 0.000 2.547 447 G HA2 0.246 4.206 3.960 0.000 0.000 0.327 447 G HA3 0.246 4.206 3.960 0.000 0.000 0.327 447 G C -0.658 174.294 174.900 0.087 0.000 1.118 447 G CA -0.654 44.542 45.100 0.159 0.000 1.022 447 G HN 0.008 nan 8.290 nan 0.000 0.464 448 N N 2.471 121.211 118.700 0.066 0.000 2.422 448 N HA 0.205 4.945 4.740 0.000 0.000 0.264 448 N C 0.041 175.556 175.510 0.008 0.000 1.063 448 N CA -0.459 52.600 53.050 0.016 0.000 0.959 448 N CB 0.781 39.257 38.487 -0.019 0.000 1.087 448 N HN 0.316 nan 8.380 nan 0.000 0.483 449 I N 5.015 125.572 120.570 -0.021 0.000 2.301 449 I HA 0.235 4.406 4.170 0.000 0.000 0.292 449 I C 0.179 176.144 176.117 -0.253 0.000 1.046 449 I CA -0.377 60.887 61.300 -0.061 0.000 1.282 449 I CB 0.475 38.481 38.000 0.010 0.000 1.409 449 I HN 0.317 nan 8.210 nan 0.000 0.484 450 I N 6.938 127.374 120.570 -0.223 0.000 2.377 450 I HA 0.257 4.427 4.170 0.000 0.000 0.293 450 I C -0.769 175.199 176.117 -0.249 0.000 0.987 450 I CA -0.622 60.495 61.300 -0.304 0.000 1.185 450 I CB 1.084 39.010 38.000 -0.123 0.000 1.341 450 I HN 0.573 nan 8.210 nan 0.000 0.455 451 H N 3.934 123.022 119.070 0.031 0.000 3.177 451 H HA 0.659 5.215 4.556 0.000 0.000 0.314 451 H C 0.241 175.581 175.328 0.019 0.000 1.059 451 H CA -0.616 55.449 56.048 0.029 0.000 1.515 451 H CB 0.719 30.506 29.762 0.042 0.000 1.672 451 H HN 0.786 nan 8.280 nan 0.000 0.514 452 G N 2.815 111.693 108.800 0.130 0.000 2.601 452 G HA2 -0.389 3.571 3.960 0.000 0.000 0.306 452 G HA3 -0.389 3.571 3.960 0.000 0.000 0.306 452 G C 1.000 175.933 174.900 0.056 0.000 1.172 452 G CA 0.446 45.596 45.100 0.084 0.000 0.966 452 G HN 0.642 nan 8.290 nan 0.000 0.542 453 R N 1.335 121.871 120.500 0.061 0.000 2.397 453 R HA 0.333 4.673 4.340 0.000 0.000 0.241 453 R C 0.889 177.206 176.300 0.027 0.000 0.914 453 R CA 0.918 57.038 56.100 0.032 0.000 1.071 453 R CB 0.636 30.951 30.300 0.026 0.000 1.116 453 R HN 0.767 nan 8.270 nan 0.000 0.524 454 T N -2.585 112.010 114.554 0.069 0.000 2.926 454 T HA 0.792 5.142 4.350 0.000 0.000 0.289 454 T C 0.125 174.768 174.700 -0.094 0.000 1.054 454 T CA -0.883 61.242 62.100 0.042 0.000 1.015 454 T CB 2.570 71.506 68.868 0.113 0.000 1.167 454 T HN 0.083 nan 8.240 nan 0.000 0.526 455 G N -0.357 108.334 108.800 -0.181 0.000 2.718 455 G HA2 0.590 4.550 3.960 0.000 0.000 0.295 455 G HA3 0.590 4.550 3.960 0.000 0.000 0.295 455 G C -2.110 172.625 174.900 -0.275 0.000 1.421 455 G CA -0.795 44.112 45.100 -0.321 0.000 0.902 455 G HN 0.895 nan 8.290 nan 0.000 0.501 456 H N -0.219 118.812 119.070 -0.065 0.000 2.505 456 H HA 0.524 5.080 4.556 0.000 0.000 0.338 456 H C -0.756 174.571 175.328 -0.003 0.000 1.057 456 H CA -0.503 55.561 56.048 0.027 0.000 1.202 456 H CB 2.390 32.214 29.762 0.103 0.000 1.466 456 H HN 0.364 nan 8.280 nan 0.000 0.499 457 L N 5.840 127.125 121.223 0.104 0.000 2.387 457 L HA 0.254 4.594 4.340 0.000 0.000 0.259 457 L C -0.171 176.740 176.870 0.067 0.000 1.050 457 L CA -0.203 54.671 54.840 0.057 0.000 0.922 457 L CB 0.374 42.442 42.059 0.015 0.000 1.280 457 L HN 0.654 nan 8.230 nan 0.000 0.449 458 V N 0.251 120.207 119.914 0.070 0.000 3.382 458 V HA 0.486 4.606 4.120 0.000 0.000 0.296 458 V C 0.331 176.447 176.094 0.037 0.000 1.529 458 V CA 0.706 63.038 62.300 0.052 0.000 1.048 458 V CB -0.016 31.839 31.823 0.053 0.000 0.878 458 V HN 0.645 nan 8.190 nan 0.000 0.442 459 T N -0.950 113.627 114.554 0.039 0.000 2.865 459 T HA 0.626 4.976 4.350 0.000 0.000 0.294 459 T C 0.197 174.926 174.700 0.048 0.000 1.119 459 T CA -0.045 62.078 62.100 0.037 0.000 1.007 459 T CB 1.344 70.231 68.868 0.031 0.000 1.225 459 T HN 0.887 nan 8.240 nan 0.000 0.515 460 C N 0.266 119.601 119.300 0.060 0.000 2.553 460 C HA 0.627 5.087 4.460 0.000 0.000 0.345 460 C C 1.747 176.820 174.990 0.138 0.000 1.369 460 C CA -0.699 58.373 59.018 0.089 0.000 2.447 460 C CB -1.008 26.788 27.740 0.093 0.000 2.358 460 C HN 0.799 nan 8.230 nan 0.000 0.676 461 F N 0.816 120.762 119.950 -0.007 0.000 2.113 461 F HA -0.014 4.513 4.527 0.000 0.000 0.297 461 F C 2.579 178.395 175.800 0.026 0.000 1.103 461 F CA 2.421 60.414 58.000 -0.012 0.000 1.248 461 F CB -1.115 37.862 39.000 -0.038 0.000 0.999 461 F HN 0.929 nan 8.300 nan 0.000 0.475 462 H N -0.808 118.237 119.070 -0.042 0.000 2.289 462 H HA -0.232 4.324 4.556 0.000 0.000 0.296 462 H C 2.298 177.546 175.328 -0.134 0.000 1.091 462 H CA 2.814 58.788 56.048 -0.123 0.000 1.274 462 H CB -0.755 28.991 29.762 -0.027 0.000 1.364 462 H HN 0.349 nan 8.280 nan 0.000 0.490 463 C N 0.408 119.704 119.300 -0.007 0.000 2.457 463 C HA 0.162 4.622 4.460 0.000 0.000 0.278 463 C C 3.100 178.022 174.990 -0.113 0.000 1.309 463 C CA 0.637 59.621 59.018 -0.056 0.000 1.735 463 C CB -1.186 26.583 27.740 0.049 0.000 1.992 463 C HN 0.804 nan 8.230 nan 0.000 0.493 464 A N 1.000 123.761 122.820 -0.099 0.000 1.877 464 A HA -0.201 4.119 4.320 0.000 0.000 0.216 464 A C 2.198 179.671 177.584 -0.186 0.000 1.186 464 A CA 1.532 53.508 52.037 -0.102 0.000 0.620 464 A CB -0.530 18.445 19.000 -0.041 0.000 0.822 464 A HN 0.636 nan 8.150 nan 0.000 0.443 465 R N -0.996 119.301 120.500 -0.339 0.000 2.091 465 R HA -0.084 4.256 4.340 0.000 0.000 0.238 465 R C 2.436 178.577 176.300 -0.265 0.000 1.136 465 R CA 1.346 57.228 56.100 -0.364 0.000 0.959 465 R CB -0.254 29.713 30.300 -0.555 0.000 0.856 465 R HN 0.334 nan 8.270 nan 0.000 0.437 466 R N 0.718 121.043 120.500 -0.292 0.000 2.081 466 R HA -0.097 4.243 4.340 0.000 0.000 0.235 466 R C 2.322 178.540 176.300 -0.137 0.000 1.131 466 R CA 1.228 57.192 56.100 -0.227 0.000 0.960 466 R CB -0.723 29.421 30.300 -0.259 0.000 0.856 466 R HN 0.295 nan 8.270 nan 0.000 0.436 467 L N 0.697 121.852 121.223 -0.115 0.000 2.012 467 L HA -0.198 4.142 4.340 0.000 0.000 0.210 467 L C 2.744 179.577 176.870 -0.061 0.000 1.073 467 L CA 1.528 56.326 54.840 -0.070 0.000 0.748 467 L CB -0.462 41.567 42.059 -0.049 0.000 0.891 467 L HN 0.185 nan 8.230 nan 0.000 0.431 468 K N 0.618 120.973 120.400 -0.074 0.000 2.026 468 K HA -0.258 4.062 4.320 0.000 0.000 0.208 468 K C 2.258 178.824 176.600 -0.056 0.000 1.048 468 K CA 1.634 57.888 56.287 -0.056 0.000 0.929 468 K CB -0.047 32.414 32.500 -0.064 0.000 0.713 468 K HN 0.086 nan 8.250 nan 0.000 0.439 469 K N 0.101 120.454 120.400 -0.078 0.000 2.074 469 K HA -0.167 4.153 4.320 0.000 0.000 0.209 469 K C 1.751 178.320 176.600 -0.051 0.000 1.048 469 K CA 1.510 57.756 56.287 -0.068 0.000 0.926 469 K CB -0.182 32.265 32.500 -0.089 0.000 0.713 469 K HN 0.242 nan 8.250 nan 0.000 0.444 470 A N 0.004 122.793 122.820 -0.053 0.000 2.168 470 A HA 0.101 4.421 4.320 0.000 0.000 0.215 470 A C 1.437 179.004 177.584 -0.028 0.000 1.152 470 A CA 1.149 53.163 52.037 -0.039 0.000 0.716 470 A CB -0.534 18.442 19.000 -0.040 0.000 0.794 470 A HN 0.605 nan 8.150 nan 0.000 0.465 471 G N -1.879 106.905 108.800 -0.027 0.000 2.143 471 G HA2 0.060 4.020 3.960 0.000 0.000 0.248 471 G HA3 0.060 4.020 3.960 0.000 0.000 0.248 471 G C 0.450 175.342 174.900 -0.013 0.000 0.991 471 G CA 0.494 45.584 45.100 -0.017 0.000 0.689 471 G HN 1.568 nan 8.290 nan 0.000 0.522 472 A N -0.094 122.716 122.820 -0.016 0.000 2.406 472 A HA 0.763 5.084 4.320 0.000 0.000 0.243 472 A C 1.089 178.673 177.584 -0.001 0.000 1.082 472 A CA 0.942 52.972 52.037 -0.012 0.000 0.786 472 A CB 0.407 19.397 19.000 -0.017 0.000 1.029 472 A HN 1.978 nan 8.150 nan 0.000 0.495 473 S N -0.069 115.632 115.700 0.002 0.000 2.730 473 S HA 0.381 4.852 4.470 0.000 0.000 0.284 473 S C 0.400 175.016 174.600 0.026 0.000 1.153 473 S CA -0.291 57.919 58.200 0.016 0.000 0.995 473 S CB 0.570 63.772 63.200 0.003 0.000 1.058 473 S HN 1.376 nan 8.310 nan 0.000 0.552 474 C N 3.232 122.570 119.300 0.062 0.000 2.538 474 C HA 0.243 4.703 4.460 0.000 0.000 0.408 474 C C -0.688 174.302 174.990 -0.001 0.000 1.421 474 C CA -1.128 57.938 59.018 0.079 0.000 1.642 474 C CB -0.264 27.598 27.740 0.204 0.000 2.553 474 C HN 0.768 nan 8.230 nan 0.000 0.604 475 P HA -0.110 nan 4.420 nan 0.000 0.220 475 P C 1.437 178.680 177.300 -0.094 0.000 1.148 475 P CA 1.565 64.639 63.100 -0.044 0.000 0.803 475 P CB -0.026 31.657 31.700 -0.029 0.000 0.782 476 I N -0.064 120.399 120.570 -0.179 0.000 2.429 476 I HA -0.065 4.106 4.170 0.000 0.000 0.247 476 I C 2.395 178.353 176.117 -0.265 0.000 1.099 476 I CA 1.420 62.532 61.300 -0.314 0.000 1.422 476 I CB -1.406 36.154 38.000 -0.734 0.000 1.112 476 I HN 0.151 nan 8.210 nan 0.000 0.430 477 C N -1.130 118.023 119.300 -0.245 0.000 3.491 477 C HA 0.369 4.829 4.460 0.000 0.000 0.298 477 C C 1.078 176.001 174.990 -0.113 0.000 1.424 477 C CA -0.487 58.439 59.018 -0.153 0.000 1.772 477 C CB 0.263 27.936 27.740 -0.110 0.000 2.447 477 C HN 0.456 nan 8.230 nan 0.000 0.670 478 K N 0.427 120.776 120.400 -0.086 0.000 3.407 478 K HA -0.186 4.134 4.320 0.000 0.000 0.312 478 K C -0.228 176.338 176.600 -0.056 0.000 1.302 478 K CA 1.160 57.415 56.287 -0.054 0.000 0.931 478 K CB -1.952 30.520 32.500 -0.047 0.000 1.257 478 K HN 0.758 nan 8.250 nan 0.000 0.454 479 K N 1.642 121.981 120.400 -0.102 0.000 2.258 479 K HA 0.127 4.447 4.320 0.000 0.000 0.264 479 K C 0.667 177.275 176.600 0.014 0.000 1.007 479 K CA -0.306 55.921 56.287 -0.101 0.000 0.941 479 K CB 0.666 32.979 32.500 -0.312 0.000 0.966 479 K HN 0.144 nan 8.250 nan 0.000 0.480 480 E N 2.311 122.529 120.200 0.031 0.000 2.413 480 E HA -0.034 4.316 4.350 0.000 0.000 0.263 480 E C -0.640 176.027 176.600 0.111 0.000 1.015 480 E CA -0.141 56.292 56.400 0.055 0.000 0.916 480 E CB 0.508 30.231 29.700 0.037 0.000 0.947 480 E HN 0.330 nan 8.360 nan 0.000 0.440 481 I N 4.945 125.566 120.570 0.086 0.000 2.322 481 I HA -0.011 4.159 4.170 0.000 0.000 0.292 481 I C 1.309 177.457 176.117 0.051 0.000 1.060 481 I CA 0.035 61.385 61.300 0.082 0.000 1.309 481 I CB 0.875 38.903 38.000 0.046 0.000 1.415 481 I HN 0.611 nan 8.210 nan 0.000 0.492 482 Q N 4.613 124.445 119.800 0.054 0.000 2.212 482 Q HA 0.151 4.491 4.340 0.000 0.000 0.199 482 Q C -0.252 175.760 176.000 0.020 0.000 0.950 482 Q CA 0.777 56.601 55.803 0.036 0.000 0.863 482 Q CB 0.636 29.400 28.738 0.044 0.000 0.944 482 Q HN 0.568 nan 8.270 nan 0.000 0.465 483 L N -0.837 120.392 121.223 0.010 0.000 2.591 483 L HA 0.393 4.733 4.340 0.000 0.000 0.257 483 L C -1.918 174.961 176.870 0.016 0.000 0.935 483 L CA -0.691 54.158 54.840 0.015 0.000 0.873 483 L CB 2.323 44.391 42.059 0.016 0.000 1.397 483 L HN -0.323 nan 8.230 nan 0.000 0.414 484 V N 5.444 125.389 119.914 0.051 0.000 2.444 484 V HA 0.608 4.728 4.120 0.000 0.000 0.294 484 V C -0.086 176.166 176.094 0.263 0.000 1.022 484 V CA -0.388 61.972 62.300 0.100 0.000 0.850 484 V CB 1.506 33.335 31.823 0.010 0.000 0.992 484 V HN 0.757 nan 8.190 nan 0.000 0.426 485 I N 1.256 121.964 120.570 0.231 0.000 2.693 485 I HA 0.684 4.854 4.170 0.000 0.000 0.303 485 I C -0.430 175.673 176.117 -0.023 0.000 1.025 485 I CA -1.017 60.373 61.300 0.150 0.000 1.086 485 I CB 1.962 39.977 38.000 0.026 0.000 1.268 485 I HN 0.500 nan 8.210 nan 0.000 0.440 486 K N 4.224 124.290 120.400 -0.557 0.000 2.262 486 K HA 0.474 4.794 4.320 0.000 0.000 0.282 486 K C -1.063 175.215 176.600 -0.535 0.000 1.066 486 K CA -0.548 55.237 56.287 -0.837 0.000 0.901 486 K CB 1.510 33.206 32.500 -1.340 0.000 1.089 486 K HN 0.623 nan 8.250 nan 0.000 0.476 487 V N 5.950 125.582 119.914 -0.470 0.000 2.472 487 V HA 0.529 4.649 4.120 0.000 0.000 0.290 487 V C -1.430 174.359 176.094 -0.509 0.000 1.037 487 V CA -0.538 61.572 62.300 -0.317 0.000 0.908 487 V CB 0.596 32.337 31.823 -0.136 0.000 0.985 487 V HN 0.641 nan 8.190 nan 0.000 0.454 488 F N 6.317 126.228 119.950 -0.064 0.000 2.467 488 F HA 0.597 5.124 4.527 0.000 0.000 0.336 488 F C 0.285 176.065 175.800 -0.033 0.000 1.123 488 F CA -0.598 57.373 58.000 -0.049 0.000 0.964 488 F CB 1.594 40.562 39.000 -0.053 0.000 1.136 488 F HN 0.319 nan 8.300 nan 0.000 0.447 489 I N 3.430 124.071 120.570 0.118 0.000 2.365 489 I HA 0.623 4.793 4.170 0.000 0.000 0.291 489 I C 0.214 176.376 176.117 0.074 0.000 1.004 489 I CA -0.224 61.117 61.300 0.068 0.000 1.311 489 I CB 1.042 39.061 38.000 0.031 0.000 1.401 489 I HN 0.732 nan 8.210 nan 0.000 0.491 490 A N 0.000 122.850 122.820 0.051 0.000 0.000 490 A HA 0.000 4.320 4.320 0.000 0.000 0.000 490 A CA 0.000 52.057 52.037 0.034 0.000 0.000 490 A CB 0.000 19.016 19.000 0.026 0.000 0.000 490 A HN 0.000 nan 8.150 nan 0.000 0.000