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 1qhh_1_C DATA FIRST_RESID 441 DATA SEQUENCE LFEALGELEM IGLGAKAAGA LAAFRSQLEQ WTQLQEYVSV TELVEEVLDK DATA SEQUENCE SGYREMLKAE RTIEAQSRLE NLDEFLSVTK HFENVSDDKS LIAFLTDLAL DATA SEQUENCE IS 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 441 L HA 0.000 nan 4.340 nan 0.000 0.249 441 L C 0.000 176.991 176.870 0.202 0.000 1.165 441 L CA 0.000 54.925 54.840 0.142 0.000 0.813 441 L CB 0.000 42.114 42.059 0.092 0.000 0.961 442 F N 1.777 121.759 119.950 0.052 0.000 2.234 442 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 442 F C 1.713 177.530 175.800 0.029 0.000 1.087 442 F CA 2.110 60.137 58.000 0.045 0.000 1.340 442 F CB 0.192 39.209 39.000 0.028 0.000 1.031 442 F HN 0.799 nan 8.300 nan 0.000 0.500 443 E N 0.020 120.233 120.200 0.022 0.000 2.047 443 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 443 E C 2.425 178.978 176.600 -0.079 0.000 0.987 443 E CA 1.106 57.462 56.400 -0.072 0.000 0.799 443 E CB -0.476 29.226 29.700 0.004 0.000 0.752 443 E HN 0.404 nan 8.360 nan 0.000 0.449 444 A N 1.618 124.428 122.820 -0.018 0.000 1.917 444 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 444 A C 2.149 179.714 177.584 -0.031 0.000 1.182 444 A CA 1.058 53.089 52.037 -0.011 0.000 0.633 444 A CB -0.530 18.483 19.000 0.021 0.000 0.819 444 A HN 0.149 nan 8.150 nan 0.000 0.448 445 L N -0.533 120.667 121.223 -0.038 0.000 2.127 445 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 445 L C 2.600 179.395 176.870 -0.125 0.000 1.089 445 L CA 1.977 56.788 54.840 -0.048 0.000 0.757 445 L CB -1.894 40.154 42.059 -0.019 0.000 0.899 445 L HN 0.489 nan 8.230 nan 0.000 0.434 446 G N -0.395 108.284 108.800 -0.201 0.000 2.414 446 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 446 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 446 G C 0.968 175.806 174.900 -0.103 0.000 1.188 446 G CA -0.043 44.944 45.100 -0.189 0.000 0.783 446 G HN 0.450 nan 8.290 nan 0.000 0.537 447 E N 1.296 121.451 120.200 -0.075 0.000 2.422 447 E HA 0.188 4.538 4.350 -0.000 0.000 0.267 447 E C 1.942 178.522 176.600 -0.033 0.000 1.466 447 E CA -0.381 55.991 56.400 -0.046 0.000 1.767 447 E CB 0.001 29.680 29.700 -0.034 0.000 1.471 447 E HN 0.614 nan 8.360 nan 0.000 0.446 448 L N -1.950 119.253 121.223 -0.034 0.000 2.376 448 L HA 0.074 4.414 4.340 -0.000 0.000 0.219 448 L C 0.735 177.597 176.870 -0.014 0.000 1.133 448 L CA 0.853 55.682 54.840 -0.018 0.000 0.816 448 L CB -0.015 42.036 42.059 -0.013 0.000 0.933 448 L HN -0.010 nan 8.230 nan 0.000 0.449 449 E N 1.521 121.711 120.200 -0.018 0.000 2.110 449 E HA 0.076 4.426 4.350 -0.000 0.000 0.300 449 E C 0.405 176.997 176.600 -0.013 0.000 1.278 449 E CA -0.004 56.388 56.400 -0.014 0.000 1.365 449 E CB 0.490 30.181 29.700 -0.015 0.000 1.283 449 E HN 0.574 nan 8.360 nan 0.000 0.490 450 M N 0.951 120.545 119.600 -0.010 0.000 1.676 450 M HA -0.036 4.444 4.480 -0.000 0.000 0.177 450 M C 0.716 177.013 176.300 -0.005 0.000 1.373 450 M CA 0.315 55.610 55.300 -0.008 0.000 0.824 450 M CB 0.262 32.856 32.600 -0.009 0.000 1.601 450 M HN 0.195 nan 8.290 nan 0.000 0.602 451 I N 0.690 121.258 120.570 -0.004 0.000 2.454 451 I HA 0.106 4.276 4.170 -0.000 0.000 0.254 451 I C 1.810 177.926 176.117 -0.002 0.000 1.156 451 I CA 1.850 63.149 61.300 -0.002 0.000 1.433 451 I CB -2.199 35.801 38.000 0.000 0.000 1.082 451 I HN 0.709 nan 8.210 nan 0.000 0.432 452 G N 2.233 111.031 108.800 -0.003 0.000 4.365 452 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.214 452 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.214 452 G C 0.552 175.451 174.900 -0.003 0.000 1.450 452 G CA 0.556 45.654 45.100 -0.003 0.000 0.937 452 G HN 0.779 nan 8.290 nan 0.000 0.625 453 L N -0.589 120.633 121.223 -0.002 0.000 4.675 453 L HA 0.220 4.560 4.340 -0.000 0.000 0.582 453 L C 0.819 177.688 176.870 -0.002 0.000 0.971 453 L CA 0.781 55.620 54.840 -0.002 0.000 0.471 453 L CB -1.316 40.742 42.059 -0.001 0.000 0.347 453 L HN 2.185 nan 8.230 nan 0.000 1.167 454 G N 3.640 112.439 108.800 -0.002 0.000 2.689 454 G HA2 0.244 4.204 3.960 -0.000 0.000 0.298 454 G HA3 0.244 4.204 3.960 -0.000 0.000 0.298 454 G C 1.434 176.333 174.900 -0.002 0.000 0.527 454 G CA 0.487 45.586 45.100 -0.002 0.000 1.247 454 G HN 2.019 nan 8.290 nan 0.000 0.232 455 A N 2.874 125.693 122.820 -0.002 0.000 1.573 455 A HA -0.420 3.900 4.320 -0.000 0.000 0.333 455 A C 2.388 179.972 177.584 0.000 0.000 3.943 455 A CA 3.059 55.095 52.037 -0.001 0.000 0.926 455 A CB -0.945 18.054 19.000 -0.001 0.000 0.750 455 A HN 0.813 nan 8.150 nan 0.000 0.547 456 K N -0.696 119.704 120.400 0.000 0.000 2.057 456 K HA 0.074 4.394 4.320 -0.000 0.000 0.207 456 K C 2.181 178.782 176.600 0.002 0.000 1.049 456 K CA 2.028 58.315 56.287 0.001 0.000 0.931 456 K CB -0.648 31.851 32.500 -0.001 0.000 0.714 456 K HN 0.662 nan 8.250 nan 0.000 0.440 457 A N 0.263 123.082 122.820 -0.001 0.000 1.930 457 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 457 A C 2.295 179.882 177.584 0.006 0.000 1.175 457 A CA 1.787 53.824 52.037 -0.001 0.000 0.627 457 A CB -0.898 18.099 19.000 -0.005 0.000 0.815 457 A HN 0.384 nan 8.150 nan 0.000 0.443 458 A N -0.610 122.213 122.820 0.005 0.000 2.070 458 A HA 0.156 4.476 4.320 -0.000 0.000 0.220 458 A C 2.227 179.818 177.584 0.012 0.000 1.159 458 A CA 1.803 53.845 52.037 0.008 0.000 0.656 458 A CB -0.971 18.030 19.000 0.002 0.000 0.800 458 A HN 0.641 nan 8.150 nan 0.000 0.453 459 G N -0.828 107.979 108.800 0.011 0.000 2.408 459 G HA2 0.162 4.122 3.960 -0.000 0.000 0.213 459 G HA3 0.162 4.122 3.960 -0.000 0.000 0.213 459 G C 1.700 176.616 174.900 0.026 0.000 1.177 459 G CA 0.929 46.037 45.100 0.014 0.000 0.802 459 G HN 0.711 nan 8.290 nan 0.000 0.533 460 A N 0.374 123.209 122.820 0.025 0.000 2.024 460 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 460 A C 2.326 179.950 177.584 0.067 0.000 1.164 460 A CA 1.035 53.092 52.037 0.034 0.000 0.643 460 A CB -0.288 18.718 19.000 0.010 0.000 0.806 460 A HN 0.363 nan 8.150 nan 0.000 0.451 461 L N -1.557 119.707 121.223 0.067 0.000 2.307 461 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 461 L C 2.964 179.923 176.870 0.149 0.000 1.099 461 L CA 0.625 55.539 54.840 0.125 0.000 0.816 461 L CB -0.366 41.742 42.059 0.081 0.000 0.952 461 L HN 0.406 nan 8.230 nan 0.000 0.455 462 A N 0.434 123.298 122.820 0.074 0.000 1.855 462 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 462 A C 2.553 180.155 177.584 0.031 0.000 1.191 462 A CA 1.650 53.708 52.037 0.034 0.000 0.613 462 A CB -0.774 18.231 19.000 0.008 0.000 0.829 462 A HN 0.341 nan 8.150 nan 0.000 0.442 463 A N -0.917 121.929 122.820 0.043 0.000 1.892 463 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 463 A C 2.082 179.683 177.584 0.029 0.000 1.188 463 A CA 1.956 54.007 52.037 0.024 0.000 0.631 463 A CB -0.898 18.127 19.000 0.041 0.000 0.822 463 A HN 0.753 nan 8.150 nan 0.000 0.447 464 F N 0.457 120.384 119.950 -0.038 0.000 2.069 464 F HA -0.197 4.330 4.527 0.000 0.000 0.298 464 F C 2.400 178.192 175.800 -0.013 0.000 1.113 464 F CA 2.202 60.183 58.000 -0.032 0.000 1.214 464 F CB -0.427 38.582 39.000 0.014 0.000 0.978 464 F HN 0.200 nan 8.300 nan 0.000 0.474 465 R N 0.192 120.653 120.500 -0.065 0.000 2.091 465 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 465 R C 2.387 178.613 176.300 -0.124 0.000 1.136 465 R CA 1.928 57.972 56.100 -0.093 0.000 0.959 465 R CB -0.470 29.796 30.300 -0.057 0.000 0.856 465 R HN 0.507 nan 8.270 nan 0.000 0.437 466 S N 0.220 115.839 115.700 -0.135 0.000 2.406 466 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 466 S C 1.862 176.298 174.600 -0.273 0.000 1.020 466 S CA 0.406 58.520 58.200 -0.144 0.000 0.965 466 S CB -0.153 62.985 63.200 -0.104 0.000 0.798 466 S HN 0.292 nan 8.310 nan 0.000 0.488 467 Q N 1.219 120.768 119.800 -0.419 0.000 2.077 467 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 467 Q C 2.244 177.659 176.000 -0.975 0.000 0.989 467 Q CA 1.341 56.678 55.803 -0.777 0.000 0.853 467 Q CB -0.628 27.571 28.738 -0.899 0.000 0.907 467 Q HN 0.557 nan 8.270 nan 0.000 0.418 468 L N 0.614 121.416 121.223 -0.701 0.000 2.046 468 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 468 L C 2.326 179.081 176.870 -0.192 0.000 1.077 468 L CA 1.169 55.758 54.840 -0.419 0.000 0.747 468 L CB -0.148 41.640 42.059 -0.451 0.000 0.896 468 L HN 0.283 nan 8.230 nan 0.000 0.432 469 E N -0.714 119.445 120.200 -0.069 0.000 2.058 469 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 469 E C 2.180 178.763 176.600 -0.030 0.000 0.997 469 E CA 1.497 57.919 56.400 0.036 0.000 0.801 469 E CB -0.053 29.676 29.700 0.047 0.000 0.746 469 E HN 0.585 nan 8.360 nan 0.000 0.450 470 Q N -0.456 119.269 119.800 -0.124 0.000 2.050 470 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 470 Q C 2.067 178.075 176.000 0.014 0.000 0.980 470 Q CA 1.196 56.947 55.803 -0.087 0.000 0.840 470 Q CB -0.152 28.484 28.738 -0.170 0.000 0.898 470 Q HN 0.431 nan 8.270 nan 0.000 0.424 471 W N 0.699 121.960 121.300 -0.065 0.000 2.363 471 W HA -0.086 4.574 4.660 -0.000 0.000 0.296 471 W C 2.175 178.633 176.519 -0.101 0.000 1.212 471 W CA 1.174 58.464 57.345 -0.091 0.000 1.260 471 W CB -1.068 28.332 29.460 -0.099 0.000 1.131 471 W HN 0.146 nan 8.180 nan 0.000 0.530 472 T N 0.164 114.789 114.554 0.118 0.000 2.962 472 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 472 T C 1.669 176.393 174.700 0.039 0.000 1.088 472 T CA 1.488 63.612 62.100 0.039 0.000 1.127 472 T CB -0.069 68.792 68.868 -0.011 0.000 0.883 472 T HN 0.058 nan 8.240 nan 0.000 0.493 473 Q N 0.415 120.248 119.800 0.055 0.000 2.062 473 Q HA 0.207 4.547 4.340 -0.000 0.000 0.196 473 Q C 2.225 178.232 176.000 0.012 0.000 0.967 473 Q CA 0.804 56.650 55.803 0.073 0.000 0.832 473 Q CB -0.396 28.410 28.738 0.113 0.000 0.899 473 Q HN 0.408 nan 8.270 nan 0.000 0.442 474 L N 0.841 122.026 121.223 -0.064 0.000 2.051 474 L HA -0.313 4.027 4.340 -0.000 0.000 0.214 474 L C 2.418 179.048 176.870 -0.399 0.000 1.076 474 L CA 1.954 56.582 54.840 -0.353 0.000 0.758 474 L CB -0.631 41.334 42.059 -0.157 0.000 0.890 474 L HN 0.472 nan 8.230 nan 0.000 0.433 475 Q N -0.712 118.986 119.800 -0.170 0.000 2.515 475 Q HA -0.212 4.128 4.340 -0.000 0.000 0.215 475 Q C 1.496 177.441 176.000 -0.092 0.000 0.983 475 Q CA 1.311 57.037 55.803 -0.128 0.000 0.905 475 Q CB -0.183 28.518 28.738 -0.062 0.000 0.961 475 Q HN 0.481 nan 8.270 nan 0.000 0.503 476 E N 0.015 120.173 120.200 -0.070 0.000 2.442 476 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 476 E C 0.185 176.874 176.600 0.148 0.000 1.030 476 E CA 0.542 56.975 56.400 0.056 0.000 0.869 476 E CB 0.437 30.212 29.700 0.125 0.000 0.857 476 E HN 0.803 nan 8.360 nan 0.000 0.505 477 Y N -3.431 116.880 120.300 0.019 0.000 2.729 477 Y HA 0.437 4.987 4.550 -0.000 0.000 0.266 477 Y C -0.103 175.803 175.900 0.010 0.000 1.064 477 Y CA -0.491 57.617 58.100 0.014 0.000 1.251 477 Y CB 0.065 38.535 38.460 0.016 0.000 1.379 477 Y HN -0.292 nan 8.280 nan 0.000 0.569 478 V N 1.807 121.625 119.914 -0.160 0.000 2.864 478 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 478 V C 0.110 176.152 176.094 -0.086 0.000 1.073 478 V CA -0.441 61.781 62.300 -0.131 0.000 0.956 478 V CB 2.301 33.945 31.823 -0.298 0.000 1.023 478 V HN 0.483 nan 8.190 nan 0.000 0.435 479 S N 2.878 118.541 115.700 -0.061 0.000 2.652 479 S HA 0.332 4.802 4.470 -0.000 0.000 0.270 479 S C 1.054 175.590 174.600 -0.106 0.000 1.243 479 S CA -0.330 57.836 58.200 -0.057 0.000 0.999 479 S CB 1.490 64.665 63.200 -0.042 0.000 0.973 479 S HN 0.489 nan 8.310 nan 0.000 0.544 480 V N 1.497 121.334 119.914 -0.128 0.000 2.332 480 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 480 V C 2.705 178.643 176.094 -0.260 0.000 1.055 480 V CA 2.520 64.662 62.300 -0.262 0.000 1.038 480 V CB -1.742 29.781 31.823 -0.500 0.000 0.651 480 V HN 1.022 nan 8.190 nan 0.000 0.450 481 T N -0.448 113.987 114.554 -0.198 0.000 2.777 481 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 481 T C 1.834 176.462 174.700 -0.119 0.000 1.040 481 T CA 1.649 63.653 62.100 -0.159 0.000 1.141 481 T CB -0.204 68.594 68.868 -0.116 0.000 0.868 481 T HN 0.612 nan 8.240 nan 0.000 0.444 482 E N 0.612 120.751 120.200 -0.100 0.000 2.047 482 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 482 E C 2.139 178.669 176.600 -0.117 0.000 0.987 482 E CA 0.700 57.050 56.400 -0.083 0.000 0.799 482 E CB -0.257 29.407 29.700 -0.061 0.000 0.752 482 E HN 0.186 nan 8.360 nan 0.000 0.449 483 L N 0.864 121.994 121.223 -0.156 0.000 2.012 483 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 483 L C 2.223 178.943 176.870 -0.250 0.000 1.073 483 L CA 1.541 56.253 54.840 -0.212 0.000 0.748 483 L CB -0.445 41.487 42.059 -0.211 0.000 0.891 483 L HN -0.032 nan 8.230 nan 0.000 0.431 484 V N -0.232 119.562 119.914 -0.200 0.000 2.407 484 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 484 V C 2.626 178.635 176.094 -0.142 0.000 1.055 484 V CA 1.705 63.905 62.300 -0.167 0.000 1.049 484 V CB -0.678 31.105 31.823 -0.067 0.000 0.662 484 V HN 0.476 nan 8.190 nan 0.000 0.455 485 E N -0.188 119.948 120.200 -0.107 0.000 2.106 485 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 485 E C 2.199 178.757 176.600 -0.070 0.000 0.984 485 E CA 1.161 57.522 56.400 -0.065 0.000 0.806 485 E CB -0.020 29.656 29.700 -0.041 0.000 0.750 485 E HN 0.615 nan 8.360 nan 0.000 0.458 486 E N 0.628 120.765 120.200 -0.105 0.000 2.028 486 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 486 E C 2.174 178.689 176.600 -0.141 0.000 0.988 486 E CA 0.919 57.276 56.400 -0.072 0.000 0.799 486 E CB -0.196 29.457 29.700 -0.079 0.000 0.755 486 E HN -0.028 nan 8.360 nan 0.000 0.447 487 V N 0.581 120.228 119.914 -0.445 0.000 2.252 487 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 487 V C 2.312 178.278 176.094 -0.213 0.000 1.056 487 V CA 1.588 63.493 62.300 -0.659 0.000 1.022 487 V CB -0.568 30.770 31.823 -0.809 0.000 0.641 487 V HN 0.300 nan 8.190 nan 0.000 0.445 488 L N 0.195 121.335 121.223 -0.139 0.000 2.187 488 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 488 L C 2.023 178.938 176.870 0.074 0.000 1.100 488 L CA 2.256 57.087 54.840 -0.015 0.000 0.765 488 L CB -1.185 40.855 42.059 -0.032 0.000 0.904 488 L HN 0.577 nan 8.230 nan 0.000 0.437 489 D N -0.939 119.496 120.400 0.058 0.000 2.154 489 D HA -0.151 4.489 4.640 -0.000 0.000 0.211 489 D C 2.109 178.491 176.300 0.137 0.000 0.977 489 D CA 0.936 54.989 54.000 0.088 0.000 0.869 489 D CB 0.172 41.014 40.800 0.069 0.000 1.022 489 D HN 0.031 nan 8.370 nan 0.000 0.461 490 K N -0.126 120.388 120.400 0.191 0.000 2.211 490 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 490 K C 1.991 178.788 176.600 0.328 0.000 1.050 490 K CA 1.149 57.599 56.287 0.272 0.000 0.945 490 K CB 0.012 32.753 32.500 0.401 0.000 0.732 490 K HN 0.198 nan 8.250 nan 0.000 0.451 491 S N -0.949 114.974 115.700 0.371 0.000 2.555 491 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 491 S C 1.564 176.314 174.600 0.250 0.000 0.978 491 S CA 0.615 59.049 58.200 0.391 0.000 0.934 491 S CB -0.024 63.408 63.200 0.386 0.000 0.766 491 S HN 0.439 nan 8.310 nan 0.000 0.533 492 G N 0.139 109.053 108.800 0.190 0.000 2.205 492 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.261 492 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.261 492 G C 0.455 175.412 174.900 0.096 0.000 0.980 492 G CA 0.434 45.604 45.100 0.116 0.000 0.632 492 G HN 0.527 nan 8.290 nan 0.000 0.533 493 Y N 0.971 121.302 120.300 0.051 0.000 2.114 493 Y HA -0.113 4.437 4.550 0.000 0.000 0.282 493 Y C 2.978 178.886 175.900 0.014 0.000 1.165 493 Y CA 2.756 60.870 58.100 0.024 0.000 1.148 493 Y CB -0.254 38.210 38.460 0.007 0.000 0.972 493 Y HN 0.332 nan 8.280 nan 0.000 0.504 494 R N -0.447 120.195 120.500 0.236 0.000 2.081 494 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 494 R C 2.059 178.400 176.300 0.069 0.000 1.131 494 R CA 1.700 57.893 56.100 0.155 0.000 0.960 494 R CB -0.181 30.185 30.300 0.110 0.000 0.856 494 R HN 0.222 nan 8.270 nan 0.000 0.436 495 E N 0.256 120.483 120.200 0.045 0.000 2.285 495 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 495 E C 1.765 178.353 176.600 -0.019 0.000 0.997 495 E CA 0.663 57.074 56.400 0.017 0.000 0.845 495 E CB -0.006 29.709 29.700 0.024 0.000 0.782 495 E HN 0.237 nan 8.360 nan 0.000 0.491 496 M N -0.298 119.264 119.600 -0.063 0.000 2.065 496 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 496 M C 1.636 177.875 176.300 -0.102 0.000 1.069 496 M CA 1.578 56.806 55.300 -0.120 0.000 1.110 496 M CB -0.124 32.322 32.600 -0.257 0.000 1.328 496 M HN 0.190 nan 8.290 nan 0.000 0.405 497 L N 0.021 121.188 121.223 -0.094 0.000 2.093 497 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 497 L C 2.541 179.405 176.870 -0.011 0.000 1.085 497 L CA 1.289 56.105 54.840 -0.039 0.000 0.755 497 L CB -0.658 41.412 42.059 0.018 0.000 0.904 497 L HN 0.340 nan 8.230 nan 0.000 0.435 498 K N 0.045 120.445 120.400 0.000 0.000 2.097 498 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 498 K C 2.183 178.782 176.600 -0.003 0.000 1.049 498 K CA 1.301 57.591 56.287 0.006 0.000 0.933 498 K CB -0.168 32.339 32.500 0.013 0.000 0.717 498 K HN 0.271 nan 8.250 nan 0.000 0.442 499 A N 1.448 124.262 122.820 -0.011 0.000 2.015 499 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 499 A C 1.912 179.487 177.584 -0.016 0.000 1.163 499 A CA 1.149 53.178 52.037 -0.013 0.000 0.646 499 A CB -0.253 18.736 19.000 -0.019 0.000 0.806 499 A HN 0.231 nan 8.150 nan 0.000 0.448 500 E N -0.281 119.906 120.200 -0.021 0.000 2.209 500 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 500 E C 0.070 176.663 176.600 -0.011 0.000 0.993 500 E CA 0.596 56.983 56.400 -0.021 0.000 0.819 500 E CB -0.101 29.583 29.700 -0.027 0.000 0.745 500 E HN 0.536 nan 8.360 nan 0.000 0.477 501 R N 0.425 120.921 120.500 -0.006 0.000 3.405 501 R HA -0.175 4.165 4.340 -0.000 0.000 0.258 501 R C 0.028 176.327 176.300 -0.001 0.000 1.030 501 R CA 0.936 57.035 56.100 -0.002 0.000 0.691 501 R CB -2.270 28.028 30.300 -0.003 0.000 1.093 501 R HN 0.289 nan 8.270 nan 0.000 0.448 502 T N -4.767 109.787 114.554 -0.000 0.000 2.831 502 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 502 T C 0.977 175.679 174.700 0.004 0.000 1.070 502 T CA -0.911 61.189 62.100 0.001 0.000 1.010 502 T CB 1.266 70.133 68.868 -0.001 0.000 1.264 502 T HN -0.023 nan 8.240 nan 0.000 0.532 503 I N 0.781 121.354 120.570 0.004 0.000 2.252 503 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 503 I C 2.751 178.874 176.117 0.009 0.000 1.102 503 I CA 1.483 62.787 61.300 0.007 0.000 1.385 503 I CB -0.242 37.761 38.000 0.005 0.000 1.064 503 I HN 0.915 nan 8.210 nan 0.000 0.414 504 E N 0.276 120.480 120.200 0.007 0.000 2.077 504 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 504 E C 2.236 178.843 176.600 0.013 0.000 0.989 504 E CA 1.241 57.647 56.400 0.009 0.000 0.800 504 E CB -0.124 29.579 29.700 0.005 0.000 0.746 504 E HN 0.546 nan 8.360 nan 0.000 0.452 505 A N 0.951 123.777 122.820 0.009 0.000 1.877 505 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 505 A C 2.162 179.759 177.584 0.021 0.000 1.186 505 A CA 1.314 53.358 52.037 0.012 0.000 0.620 505 A CB -0.561 18.441 19.000 0.003 0.000 0.822 505 A HN 0.223 nan 8.150 nan 0.000 0.443 506 Q N 0.042 119.852 119.800 0.017 0.000 2.045 506 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 506 Q C 2.468 178.482 176.000 0.025 0.000 0.991 506 Q CA 2.020 57.835 55.803 0.020 0.000 0.851 506 Q CB -0.835 27.912 28.738 0.015 0.000 0.911 506 Q HN 0.595 nan 8.270 nan 0.000 0.418 507 S N -0.255 115.459 115.700 0.022 0.000 2.383 507 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 507 S C 1.862 176.481 174.600 0.032 0.000 1.030 507 S CA 1.160 59.374 58.200 0.024 0.000 1.002 507 S CB 0.009 63.221 63.200 0.020 0.000 0.829 507 S HN 0.349 nan 8.310 nan 0.000 0.467 508 R N 0.214 120.736 120.500 0.037 0.000 2.075 508 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 508 R C 2.374 178.712 176.300 0.062 0.000 1.126 508 R CA 1.341 57.472 56.100 0.052 0.000 0.963 508 R CB -0.565 29.775 30.300 0.066 0.000 0.858 508 R HN 0.406 nan 8.270 nan 0.000 0.435 509 L N 0.900 122.159 121.223 0.060 0.000 2.046 509 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 509 L C 2.267 179.168 176.870 0.052 0.000 1.077 509 L CA 1.520 56.396 54.840 0.061 0.000 0.747 509 L CB -0.381 41.709 42.059 0.052 0.000 0.896 509 L HN 0.243 nan 8.230 nan 0.000 0.432 510 E N 0.015 120.240 120.200 0.043 0.000 2.118 510 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 510 E C 1.795 178.425 176.600 0.049 0.000 0.992 510 E CA 1.614 58.038 56.400 0.040 0.000 0.804 510 E CB -0.171 29.548 29.700 0.032 0.000 0.741 510 E HN 0.514 nan 8.360 nan 0.000 0.458 511 N N 0.016 118.746 118.700 0.051 0.000 2.331 511 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 511 N C 1.349 176.914 175.510 0.093 0.000 1.019 511 N CA 0.380 53.468 53.050 0.064 0.000 0.881 511 N CB 0.054 38.569 38.487 0.048 0.000 0.972 511 N HN 0.012 nan 8.380 nan 0.000 0.435 512 L N 0.965 122.231 121.223 0.072 0.000 2.072 512 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 512 L C 1.328 178.277 176.870 0.131 0.000 1.079 512 L CA 1.651 56.542 54.840 0.084 0.000 0.752 512 L CB -0.675 41.404 42.059 0.033 0.000 0.906 512 L HN 0.149 nan 8.230 nan 0.000 0.436 513 D N -0.584 119.868 120.400 0.086 0.000 2.117 513 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 513 D C 2.043 178.383 176.300 0.067 0.000 0.987 513 D CA 0.816 54.856 54.000 0.067 0.000 0.829 513 D CB 0.053 40.880 40.800 0.045 0.000 0.961 513 D HN 0.290 nan 8.370 nan 0.000 0.460 514 E N 0.024 120.270 120.200 0.077 0.000 2.153 514 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 514 E C 1.932 178.580 176.600 0.080 0.000 0.988 514 E CA 0.215 56.655 56.400 0.066 0.000 0.811 514 E CB -0.363 29.379 29.700 0.069 0.000 0.746 514 E HN 0.318 nan 8.360 nan 0.000 0.466 515 F N 1.219 121.173 119.950 0.006 0.000 2.171 515 F HA -0.129 4.398 4.527 0.000 0.000 0.300 515 F C 2.108 177.914 175.800 0.010 0.000 1.090 515 F CA 0.998 59.007 58.000 0.014 0.000 1.293 515 F CB -0.174 38.820 39.000 -0.009 0.000 1.013 515 F HN -0.070 nan 8.300 nan 0.000 0.486 516 L N -0.935 120.266 121.223 -0.037 0.000 2.201 516 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 516 L C 2.403 179.203 176.870 -0.116 0.000 1.105 516 L CA 1.120 55.897 54.840 -0.105 0.000 0.775 516 L CB -0.829 41.219 42.059 -0.019 0.000 0.913 516 L HN 0.055 nan 8.230 nan 0.000 0.440 517 S N -0.495 115.162 115.700 -0.071 0.000 2.383 517 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 517 S C 2.053 176.627 174.600 -0.042 0.000 1.026 517 S CA 0.937 59.112 58.200 -0.041 0.000 0.981 517 S CB -0.092 63.094 63.200 -0.023 0.000 0.818 517 S HN 0.173 nan 8.310 nan 0.000 0.472 518 V N 2.467 122.313 119.914 -0.113 0.000 2.343 518 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 518 V C 2.841 178.908 176.094 -0.046 0.000 1.051 518 V CA 2.083 64.338 62.300 -0.075 0.000 1.036 518 V CB -1.572 30.139 31.823 -0.186 0.000 0.654 518 V HN 0.738 nan 8.190 nan 0.000 0.451 519 T N -1.654 112.742 114.554 -0.263 0.000 2.857 519 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 519 T C 1.833 176.490 174.700 -0.071 0.000 1.048 519 T CA 1.231 63.149 62.100 -0.304 0.000 1.139 519 T CB -0.303 68.235 68.868 -0.550 0.000 0.874 519 T HN 0.420 nan 8.240 nan 0.000 0.455 520 K N 0.227 120.592 120.400 -0.058 0.000 2.057 520 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 520 K C 2.470 179.084 176.600 0.024 0.000 1.049 520 K CA 1.439 57.715 56.287 -0.018 0.000 0.931 520 K CB -0.381 32.111 32.500 -0.013 0.000 0.714 520 K HN 0.552 nan 8.250 nan 0.000 0.440 521 H N -0.147 118.917 119.070 -0.009 0.000 2.423 521 H HA -0.134 4.422 4.556 0.000 0.000 0.297 521 H C 1.983 177.323 175.328 0.021 0.000 1.075 521 H CA 1.364 57.413 56.048 0.001 0.000 1.342 521 H CB 0.061 29.830 29.762 0.013 0.000 1.395 521 H HN 0.162 nan 8.280 nan 0.000 0.530 522 F N 2.794 122.696 119.950 -0.080 0.000 2.026 522 F HA -0.202 4.325 4.527 -0.000 0.000 0.296 522 F C 2.571 178.301 175.800 -0.117 0.000 1.133 522 F CA 2.025 59.986 58.000 -0.065 0.000 1.188 522 F CB -0.515 38.553 39.000 0.113 0.000 0.968 522 F HN 0.298 nan 8.300 nan 0.000 0.476 523 E N -0.369 119.645 120.200 -0.309 0.000 2.472 523 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 523 E C 1.398 177.798 176.600 -0.334 0.000 1.046 523 E CA 1.299 57.460 56.400 -0.398 0.000 0.871 523 E CB -0.971 28.670 29.700 -0.099 0.000 0.806 523 E HN 0.671 nan 8.360 nan 0.000 0.533 524 N N 0.638 119.150 118.700 -0.313 0.000 2.402 524 N HA -0.048 4.692 4.740 -0.000 0.000 0.174 524 N C 1.655 176.983 175.510 -0.303 0.000 1.027 524 N CA 0.916 53.814 53.050 -0.253 0.000 0.891 524 N CB 0.686 39.062 38.487 -0.186 0.000 1.016 524 N HN 0.160 nan 8.380 nan 0.000 0.439 525 V N -3.003 116.651 119.914 -0.434 0.000 3.578 525 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 525 V C 0.338 176.237 176.094 -0.325 0.000 1.376 525 V CA -0.153 61.939 62.300 -0.348 0.000 1.083 525 V CB 0.575 32.169 31.823 -0.382 0.000 0.911 525 V HN -0.111 nan 8.190 nan 0.000 0.433 526 S N 1.333 116.754 115.700 -0.466 0.000 2.532 526 S HA 0.434 4.904 4.470 -0.000 0.000 0.301 526 S C 0.301 174.725 174.600 -0.293 0.000 1.083 526 S CA -0.175 57.781 58.200 -0.407 0.000 1.025 526 S CB 1.994 64.793 63.200 -0.669 0.000 1.056 526 S HN 0.579 nan 8.310 nan 0.000 0.494 527 D N 1.035 121.333 120.400 -0.170 0.000 2.085 527 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 527 D C 0.247 176.498 176.300 -0.081 0.000 0.981 527 D CA 0.690 54.629 54.000 -0.102 0.000 0.834 527 D CB -0.006 40.759 40.800 -0.058 0.000 0.992 527 D HN 0.384 nan 8.370 nan 0.000 0.457 528 D N 0.327 120.700 120.400 -0.045 0.000 2.336 528 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 528 D C -0.226 176.117 176.300 0.073 0.000 1.213 528 D CA -0.093 53.925 54.000 0.029 0.000 0.870 528 D CB 0.664 41.512 40.800 0.080 0.000 1.076 528 D HN 0.020 nan 8.370 nan 0.000 0.483 529 K N 1.408 121.851 120.400 0.071 0.000 2.493 529 K HA 0.094 4.414 4.320 -0.000 0.000 0.207 529 K C 0.547 177.343 176.600 0.326 0.000 1.033 529 K CA -0.367 56.026 56.287 0.178 0.000 1.161 529 K CB 0.373 32.879 32.500 0.010 0.000 0.873 529 K HN 0.320 nan 8.250 nan 0.000 0.491 530 S N 0.209 116.064 115.700 0.259 0.000 2.565 530 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 530 S C 1.211 175.889 174.600 0.130 0.000 1.326 530 S CA -0.808 57.484 58.200 0.153 0.000 1.045 530 S CB 0.997 64.261 63.200 0.107 0.000 0.918 530 S HN 0.229 nan 8.310 nan 0.000 0.505 531 L N 1.816 123.069 121.223 0.051 0.000 2.189 531 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 531 L C 1.559 178.460 176.870 0.051 0.000 1.097 531 L CA 1.862 56.717 54.840 0.024 0.000 0.764 531 L CB -0.930 41.121 42.059 -0.014 0.000 0.900 531 L HN 0.829 nan 8.230 nan 0.000 0.436 532 I N 0.105 120.698 120.570 0.038 0.000 2.333 532 I HA -0.084 4.086 4.170 -0.000 0.000 0.246 532 I C 2.850 178.971 176.117 0.008 0.000 1.106 532 I CA 1.188 62.499 61.300 0.018 0.000 1.411 532 I CB -0.981 37.030 38.000 0.019 0.000 1.082 532 I HN 0.150 nan 8.210 nan 0.000 0.420 533 A N 0.605 123.457 122.820 0.054 0.000 1.902 533 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 533 A C 2.309 179.869 177.584 -0.040 0.000 1.181 533 A CA 1.501 53.590 52.037 0.087 0.000 0.623 533 A CB -1.117 18.029 19.000 0.243 0.000 0.818 533 A HN 0.418 nan 8.150 nan 0.000 0.443 534 F N 0.924 120.595 119.950 -0.465 0.000 2.043 534 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 534 F C 1.864 177.406 175.800 -0.430 0.000 1.121 534 F CA 1.984 59.394 58.000 -0.983 0.000 1.199 534 F CB -0.541 37.852 39.000 -1.013 0.000 0.968 534 F HN 0.139 nan 8.300 nan 0.000 0.478 535 L N -0.371 120.635 121.223 -0.362 0.000 2.265 535 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 535 L C 2.156 178.869 176.870 -0.261 0.000 1.117 535 L CA 1.523 56.149 54.840 -0.357 0.000 0.782 535 L CB -1.131 40.848 42.059 -0.132 0.000 0.914 535 L HN 0.251 nan 8.230 nan 0.000 0.441 536 T N -1.493 112.955 114.554 -0.176 0.000 2.851 536 T HA -0.183 4.167 4.350 -0.000 0.000 0.262 536 T C 1.488 176.116 174.700 -0.120 0.000 1.043 536 T CA 1.433 63.468 62.100 -0.109 0.000 1.140 536 T CB -0.194 68.649 68.868 -0.043 0.000 0.872 536 T HN 0.380 nan 8.240 nan 0.000 0.446 537 D N 0.817 121.138 120.400 -0.133 0.000 2.123 537 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 537 D C 1.863 178.066 176.300 -0.161 0.000 0.992 537 D CA 0.622 54.572 54.000 -0.083 0.000 0.833 537 D CB -0.315 40.499 40.800 0.023 0.000 0.954 537 D HN 0.096 nan 8.370 nan 0.000 0.455 538 L N 0.129 121.150 121.223 -0.338 0.000 2.450 538 L HA 0.118 4.458 4.340 -0.000 0.000 0.224 538 L C 1.453 178.213 176.870 -0.183 0.000 1.149 538 L CA 0.962 55.607 54.840 -0.326 0.000 0.816 538 L CB -0.435 41.300 42.059 -0.540 0.000 0.932 538 L HN 0.137 nan 8.230 nan 0.000 0.449 539 A N -1.738 120.995 122.820 -0.146 0.000 2.929 539 A HA 0.438 4.758 4.320 -0.000 0.000 0.279 539 A C 0.885 178.434 177.584 -0.059 0.000 1.418 539 A CA 0.111 52.094 52.037 -0.090 0.000 1.035 539 A CB -0.330 18.622 19.000 -0.080 0.000 1.047 539 A HN 0.360 nan 8.150 nan 0.000 0.609 540 L N -2.081 119.109 121.223 -0.055 0.000 2.824 540 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 540 L C 1.103 177.958 176.870 -0.025 0.000 1.031 540 L CA 0.245 55.066 54.840 -0.031 0.000 1.226 540 L CB 0.092 42.140 42.059 -0.019 0.000 2.283 540 L HN 0.410 nan 8.230 nan 0.000 0.569 541 I N 0.171 120.722 120.570 -0.033 0.000 3.780 541 I HA 0.234 4.404 4.170 -0.000 0.000 0.312 541 I C -0.271 175.833 176.117 -0.022 0.000 1.377 541 I CA 0.431 61.720 61.300 -0.019 0.000 1.224 541 I CB -0.270 37.724 38.000 -0.010 0.000 1.110 541 I HN 0.182 nan 8.210 nan 0.000 0.418 542 S N 0.000 115.683 115.700 -0.028 0.000 2.498 542 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 542 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 542 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 542 S HN 0.000 nan 8.310 nan 0.000 0.517