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 1zla_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV HIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.292 177.300 -0.013 0.000 1.155 438 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 438 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 439 H N 2.131 121.141 119.070 -0.099 0.000 2.679 439 H HA 0.531 5.087 4.556 -0.000 0.000 0.369 439 H C -0.246 174.965 175.328 -0.196 0.000 1.178 439 H CA 0.437 56.382 56.048 -0.171 0.000 1.419 439 H CB 1.262 30.904 29.762 -0.201 0.000 1.458 439 H HN 0.180 nan 8.280 nan 0.000 0.605 440 R N 3.769 123.935 120.500 -0.558 0.000 2.983 440 R HA 0.094 4.434 4.340 -0.000 0.000 0.290 440 R C -1.492 174.601 176.300 -0.346 0.000 1.327 440 R CA -0.365 55.558 56.100 -0.295 0.000 1.062 440 R CB 0.125 30.331 30.300 -0.158 0.000 1.307 440 R HN 0.527 nan 8.270 nan 0.000 0.389 441 Y N 2.783 123.056 120.300 -0.044 0.000 2.620 441 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 441 Y C 1.162 177.044 175.900 -0.031 0.000 1.186 441 Y CA 0.268 58.354 58.100 -0.023 0.000 1.467 441 Y CB 0.554 39.040 38.460 0.043 0.000 1.262 441 Y HN 0.234 nan 8.280 nan 0.000 0.550 442 R N 4.332 124.905 120.500 0.122 0.000 2.694 442 R HA 0.121 4.461 4.340 -0.000 0.000 0.268 442 R C -2.334 174.009 176.300 0.072 0.000 1.061 442 R CA -1.724 54.414 56.100 0.063 0.000 1.133 442 R CB -0.310 30.013 30.300 0.037 0.000 1.020 442 R HN 0.376 nan 8.270 nan 0.000 0.475 443 P HA -0.129 nan 4.420 nan 0.000 0.264 443 P C 0.598 177.913 177.300 0.024 0.000 1.173 443 P CA 1.284 64.406 63.100 0.036 0.000 0.761 443 P CB 0.397 32.115 31.700 0.031 0.000 0.794 444 G N 1.745 110.549 108.800 0.007 0.000 2.205 444 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 444 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 444 G C 1.209 176.100 174.900 -0.015 0.000 0.980 444 G CA 0.709 45.801 45.100 -0.013 0.000 0.632 444 G HN 0.505 nan 8.290 nan 0.000 0.533 445 T N 0.210 114.764 114.554 -0.001 0.000 2.896 445 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 445 T C 2.519 177.155 174.700 -0.106 0.000 1.050 445 T CA 1.698 63.781 62.100 -0.029 0.000 1.140 445 T CB -0.009 68.876 68.868 0.028 0.000 0.877 445 T HN 0.294 nan 8.240 nan 0.000 0.457 446 V N 1.595 121.448 119.914 -0.103 0.000 2.488 446 V HA 0.022 4.142 4.120 -0.000 0.000 0.246 446 V C 2.844 178.893 176.094 -0.075 0.000 1.046 446 V CA 1.283 63.503 62.300 -0.133 0.000 1.053 446 V CB -1.068 30.702 31.823 -0.087 0.000 0.679 446 V HN 0.461 nan 8.190 nan 0.000 0.458 447 A N -0.032 122.759 122.820 -0.048 0.000 1.933 447 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 447 A C 2.138 179.699 177.584 -0.038 0.000 1.175 447 A CA 1.768 53.781 52.037 -0.039 0.000 0.628 447 A CB -0.521 18.448 19.000 -0.052 0.000 0.814 447 A HN 0.416 nan 8.150 nan 0.000 0.444 448 L N -0.446 120.748 121.223 -0.048 0.000 2.141 448 L HA -0.055 4.284 4.340 -0.000 0.000 0.209 448 L C 2.456 179.294 176.870 -0.053 0.000 1.094 448 L CA 2.062 56.875 54.840 -0.044 0.000 0.763 448 L CB -0.628 41.405 42.059 -0.042 0.000 0.908 448 L HN 0.517 nan 8.230 nan 0.000 0.437 449 R N -0.360 120.093 120.500 -0.079 0.000 2.066 449 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 449 R C 2.098 178.348 176.300 -0.083 0.000 1.131 449 R CA 1.703 57.742 56.100 -0.101 0.000 0.955 449 R CB -0.140 30.067 30.300 -0.156 0.000 0.851 449 R HN 0.453 nan 8.270 nan 0.000 0.432 450 E N 0.383 120.555 120.200 -0.045 0.000 2.077 450 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 450 E C 2.054 178.704 176.600 0.083 0.000 0.989 450 E CA 1.168 57.579 56.400 0.018 0.000 0.800 450 E CB -0.100 29.698 29.700 0.164 0.000 0.746 450 E HN 0.334 nan 8.360 nan 0.000 0.452 451 I N 1.354 121.956 120.570 0.053 0.000 2.151 451 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 451 I C 2.370 178.501 176.117 0.023 0.000 1.080 451 I CA 1.396 62.726 61.300 0.050 0.000 1.339 451 I CB -0.825 37.177 38.000 0.003 0.000 1.039 451 I HN 0.151 nan 8.210 nan 0.000 0.409 452 R N 0.215 120.703 120.500 -0.020 0.000 2.080 452 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 452 R C 2.256 178.518 176.300 -0.064 0.000 1.137 452 R CA 1.302 57.379 56.100 -0.039 0.000 0.943 452 R CB -0.897 29.370 30.300 -0.055 0.000 0.846 452 R HN 0.418 nan 8.270 nan 0.000 0.431 453 R N 0.213 120.637 120.500 -0.127 0.000 2.113 453 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 453 R C 2.238 178.397 176.300 -0.235 0.000 1.129 453 R CA 1.975 57.927 56.100 -0.247 0.000 0.915 453 R CB -0.557 29.475 30.300 -0.447 0.000 0.837 453 R HN 0.244 nan 8.270 nan 0.000 0.430 454 Y N 0.589 120.866 120.300 -0.039 0.000 2.403 454 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 454 Y C 2.183 178.066 175.900 -0.029 0.000 1.143 454 Y CA 1.066 59.145 58.100 -0.035 0.000 1.257 454 Y CB 0.055 38.489 38.460 -0.043 0.000 0.984 454 Y HN 0.314 nan 8.280 nan 0.000 0.550 455 Q N -0.204 119.650 119.800 0.090 0.000 2.444 455 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 455 Q C 1.783 177.796 176.000 0.022 0.000 0.948 455 Q CA 0.407 56.241 55.803 0.051 0.000 0.946 455 Q CB 0.211 28.968 28.738 0.031 0.000 1.027 455 Q HN 0.438 nan 8.270 nan 0.000 0.513 456 K N 0.395 120.797 120.400 0.004 0.000 2.214 456 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 456 K C 0.920 177.515 176.600 -0.008 0.000 1.049 456 K CA 0.466 56.744 56.287 -0.015 0.000 0.978 456 K CB 0.517 32.992 32.500 -0.043 0.000 0.842 456 K HN 0.115 nan 8.250 nan 0.000 0.474 457 S N -0.783 114.915 115.700 -0.003 0.000 2.686 457 S HA 0.104 4.574 4.470 -0.000 0.000 0.270 457 S C 0.910 175.530 174.600 0.033 0.000 1.194 457 S CA 0.012 58.217 58.200 0.009 0.000 0.990 457 S CB 1.386 64.588 63.200 0.003 0.000 1.029 457 S HN 0.286 nan 8.310 nan 0.000 0.560 458 T N -3.336 111.235 114.554 0.029 0.000 2.969 458 T HA 0.223 4.573 4.350 -0.000 0.000 0.258 458 T C -0.156 174.559 174.700 0.026 0.000 0.962 458 T CA -0.049 62.067 62.100 0.027 0.000 0.903 458 T CB -0.622 68.254 68.868 0.013 0.000 1.177 458 T HN 0.723 nan 8.240 nan 0.000 0.511 459 E N 2.637 122.856 120.200 0.032 0.000 2.481 459 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 459 E C -0.159 176.451 176.600 0.017 0.000 0.992 459 E CA -0.272 56.142 56.400 0.024 0.000 0.938 459 E CB -0.033 29.686 29.700 0.032 0.000 0.933 459 E HN 0.452 nan 8.360 nan 0.000 0.453 460 L N 2.370 123.583 121.223 -0.016 0.000 2.483 460 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 460 L C 0.897 177.747 176.870 -0.034 0.000 1.213 460 L CA 0.042 54.853 54.840 -0.048 0.000 0.843 460 L CB 0.118 42.117 42.059 -0.099 0.000 1.107 460 L HN 0.626 nan 8.230 nan 0.000 0.487 461 L N 3.243 124.432 121.223 -0.056 0.000 2.693 461 L HA 0.317 4.657 4.340 -0.000 0.000 0.235 461 L C 0.239 177.076 176.870 -0.055 0.000 1.127 461 L CA -0.005 54.796 54.840 -0.064 0.000 0.914 461 L CB 0.108 42.082 42.059 -0.143 0.000 1.193 461 L HN 0.457 nan 8.230 nan 0.000 0.502 462 I N 0.277 120.813 120.570 -0.058 0.000 2.359 462 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 462 I C 0.352 176.462 176.117 -0.011 0.000 0.987 462 I CA -0.698 60.590 61.300 -0.020 0.000 1.225 462 I CB 1.263 39.259 38.000 -0.006 0.000 1.366 462 I HN -0.013 nan 8.210 nan 0.000 0.466 463 R N 4.819 125.336 120.500 0.027 0.000 2.522 463 R HA 0.023 4.362 4.340 -0.000 0.000 0.284 463 R C 1.102 177.440 176.300 0.063 0.000 1.032 463 R CA 0.173 56.294 56.100 0.034 0.000 1.049 463 R CB 0.328 30.651 30.300 0.038 0.000 0.956 463 R HN 0.510 nan 8.270 nan 0.000 0.422 464 K N 2.016 122.441 120.400 0.042 0.000 2.020 464 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 464 K C 1.750 178.422 176.600 0.120 0.000 1.050 464 K CA 1.594 57.923 56.287 0.069 0.000 0.929 464 K CB -0.271 32.249 32.500 0.033 0.000 0.714 464 K HN 0.383 nan 8.250 nan 0.000 0.443 465 L N 1.336 122.604 121.223 0.074 0.000 2.046 465 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 465 L C -1.185 175.717 176.870 0.053 0.000 1.077 465 L CA 1.684 56.557 54.840 0.055 0.000 0.747 465 L CB -0.875 41.203 42.059 0.032 0.000 0.896 465 L HN 0.039 nan 8.230 nan 0.000 0.432 466 P HA -0.214 nan 4.420 nan 0.000 0.215 466 P C 1.650 178.976 177.300 0.044 0.000 1.157 466 P CA 1.484 64.611 63.100 0.045 0.000 0.868 466 P CB -0.244 31.492 31.700 0.060 0.000 0.788 467 F N 0.711 120.644 119.950 -0.030 0.000 2.065 467 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 467 F C 2.426 178.183 175.800 -0.072 0.000 1.112 467 F CA 1.752 59.728 58.000 -0.040 0.000 1.212 467 F CB -0.901 38.081 39.000 -0.030 0.000 0.975 467 F HN -0.127 nan 8.300 nan 0.000 0.476 468 Q N 0.083 119.922 119.800 0.064 0.000 2.197 468 Q HA -0.241 4.099 4.340 -0.000 0.000 0.207 468 Q C 2.421 178.312 176.000 -0.181 0.000 0.984 468 Q CA 1.710 57.474 55.803 -0.066 0.000 0.869 468 Q CB -0.173 28.572 28.738 0.011 0.000 0.906 468 Q HN 0.494 nan 8.270 nan 0.000 0.426 469 R N -0.219 120.202 120.500 -0.131 0.000 2.062 469 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 469 R C 2.366 178.555 176.300 -0.186 0.000 1.128 469 R CA 0.812 56.835 56.100 -0.129 0.000 0.960 469 R CB -0.408 29.848 30.300 -0.074 0.000 0.855 469 R HN 0.175 nan 8.270 nan 0.000 0.432 470 L N 1.120 122.205 121.223 -0.230 0.000 2.079 470 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 470 L C 2.015 178.689 176.870 -0.327 0.000 1.081 470 L CA 1.614 56.298 54.840 -0.260 0.000 0.752 470 L CB -0.444 41.440 42.059 -0.292 0.000 0.896 470 L HN -0.089 nan 8.230 nan 0.000 0.433 471 V N 0.053 119.675 119.914 -0.488 0.000 2.237 471 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 471 V C 2.722 178.603 176.094 -0.355 0.000 1.046 471 V CA 2.245 64.258 62.300 -0.479 0.000 1.007 471 V CB -0.620 30.818 31.823 -0.641 0.000 0.638 471 V HN 0.463 nan 8.190 nan 0.000 0.445 472 R N -0.118 120.149 120.500 -0.388 0.000 2.091 472 R HA -0.233 4.107 4.340 -0.000 0.000 0.238 472 R C 2.391 178.646 176.300 -0.075 0.000 1.136 472 R CA 1.905 57.882 56.100 -0.206 0.000 0.959 472 R CB -0.459 29.754 30.300 -0.146 0.000 0.856 472 R HN 0.692 nan 8.270 nan 0.000 0.437 473 E N 1.197 121.330 120.200 -0.111 0.000 2.049 473 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 473 E C 1.935 178.479 176.600 -0.093 0.000 1.007 473 E CA 1.454 57.801 56.400 -0.089 0.000 0.809 473 E CB -0.093 29.547 29.700 -0.099 0.000 0.749 473 E HN 0.331 nan 8.360 nan 0.000 0.450 474 I N 0.864 121.377 120.570 -0.095 0.000 2.286 474 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 474 I C 2.548 178.631 176.117 -0.057 0.000 1.115 474 I CA 1.000 62.251 61.300 -0.082 0.000 1.392 474 I CB -0.240 37.748 38.000 -0.019 0.000 1.065 474 I HN 0.210 nan 8.210 nan 0.000 0.418 475 A N -0.112 122.770 122.820 0.104 0.000 1.968 475 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 475 A C 2.196 179.856 177.584 0.127 0.000 1.169 475 A CA 1.287 53.511 52.037 0.311 0.000 0.638 475 A CB -0.496 18.793 19.000 0.481 0.000 0.812 475 A HN 0.384 nan 8.150 nan 0.000 0.446 476 Q N 0.534 120.349 119.800 0.026 0.000 2.368 476 Q HA -0.182 4.158 4.340 -0.000 0.000 0.210 476 Q C 0.355 176.288 176.000 -0.111 0.000 0.982 476 Q CA 1.822 57.616 55.803 -0.015 0.000 0.884 476 Q CB -0.371 28.351 28.738 -0.027 0.000 0.933 476 Q HN 0.627 nan 8.270 nan 0.000 0.460 477 D N -1.535 118.687 120.400 -0.297 0.000 2.340 477 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 477 D C 0.350 176.357 176.300 -0.487 0.000 1.039 477 D CA 0.459 54.195 54.000 -0.440 0.000 0.866 477 D CB 0.062 40.491 40.800 -0.618 0.000 0.913 477 D HN 0.377 nan 8.370 nan 0.000 0.523 478 F N 0.074 120.031 119.950 0.012 0.000 2.653 478 F HA 0.300 4.827 4.527 0.000 0.000 0.288 478 F C 0.935 176.736 175.800 0.002 0.000 1.121 478 F CA -0.287 57.717 58.000 0.006 0.000 1.384 478 F CB 0.803 39.809 39.000 0.010 0.000 1.115 478 F HN -0.316 nan 8.300 nan 0.000 0.599 479 K N 0.726 121.217 120.400 0.151 0.000 2.575 479 K HA 0.222 4.542 4.320 -0.000 0.000 0.255 479 K C -0.486 176.146 176.600 0.053 0.000 0.953 479 K CA -0.509 55.829 56.287 0.084 0.000 0.840 479 K CB 1.373 33.916 32.500 0.072 0.000 1.303 479 K HN 0.021 nan 8.250 nan 0.000 0.438 480 T N 0.852 115.424 114.554 0.029 0.000 2.868 480 T HA 0.186 4.536 4.350 -0.000 0.000 0.292 480 T C 0.084 174.799 174.700 0.024 0.000 1.028 480 T CA 0.316 62.428 62.100 0.020 0.000 1.059 480 T CB 0.776 69.649 68.868 0.008 0.000 0.991 480 T HN 0.771 nan 8.240 nan 0.000 0.531 481 D N 0.382 120.798 120.400 0.027 0.000 3.301 481 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 481 D C -0.926 175.391 176.300 0.028 0.000 1.173 481 D CA 0.628 54.645 54.000 0.028 0.000 0.974 481 D CB -1.201 39.608 40.800 0.016 0.000 0.853 481 D HN 0.662 nan 8.370 nan 0.000 0.396 482 L N 2.152 123.407 121.223 0.052 0.000 2.279 482 L HA 0.697 5.037 4.340 -0.000 0.000 0.262 482 L C 0.634 177.542 176.870 0.062 0.000 1.019 482 L CA -1.113 53.743 54.840 0.026 0.000 0.823 482 L CB 1.778 43.855 42.059 0.029 0.000 1.358 482 L HN 0.173 nan 8.230 nan 0.000 0.432 483 R N 0.757 121.245 120.500 -0.021 0.000 2.673 483 R HA 0.536 4.876 4.340 -0.000 0.000 0.281 483 R C -1.852 174.417 176.300 -0.051 0.000 0.991 483 R CA -0.614 55.519 56.100 0.055 0.000 0.896 483 R CB 2.354 32.668 30.300 0.024 0.000 1.201 483 R HN 0.246 nan 8.270 nan 0.000 0.457 484 F N 1.510 121.472 119.950 0.020 0.000 2.493 484 F HA 0.300 4.827 4.527 -0.000 0.000 0.329 484 F C 0.523 176.338 175.800 0.026 0.000 1.126 484 F CA -0.666 57.349 58.000 0.025 0.000 0.937 484 F CB 1.950 40.969 39.000 0.032 0.000 1.146 484 F HN 0.199 nan 8.300 nan 0.000 0.442 485 Q N 1.037 120.926 119.800 0.149 0.000 2.395 485 Q HA 0.048 4.388 4.340 -0.000 0.000 0.271 485 Q C 1.337 177.422 176.000 0.142 0.000 1.026 485 Q CA 0.470 56.338 55.803 0.108 0.000 0.900 485 Q CB 0.871 29.648 28.738 0.065 0.000 1.266 485 Q HN 0.859 nan 8.270 nan 0.000 0.430 486 S N 0.556 116.317 115.700 0.102 0.000 2.440 486 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 486 S C 1.734 176.387 174.600 0.089 0.000 1.010 486 S CA 1.543 59.798 58.200 0.092 0.000 0.972 486 S CB -0.174 63.064 63.200 0.063 0.000 0.774 486 S HN 0.679 nan 8.310 nan 0.000 0.501 487 S N 2.039 117.789 115.700 0.083 0.000 2.377 487 S HA 0.261 4.731 4.470 -0.000 0.000 0.223 487 S C 2.172 176.830 174.600 0.096 0.000 1.030 487 S CA 0.576 58.819 58.200 0.072 0.000 0.970 487 S CB -1.015 62.216 63.200 0.052 0.000 0.830 487 S HN 0.786 nan 8.310 nan 0.000 0.473 488 A N 1.615 124.514 122.820 0.132 0.000 1.940 488 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 488 A C 2.363 180.077 177.584 0.217 0.000 1.176 488 A CA 1.678 53.821 52.037 0.178 0.000 0.631 488 A CB -1.071 18.067 19.000 0.229 0.000 0.814 488 A HN 0.437 nan 8.150 nan 0.000 0.446 489 V N -0.381 119.658 119.914 0.208 0.000 2.307 489 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 489 V C 2.633 178.821 176.094 0.155 0.000 1.045 489 V CA 1.878 64.282 62.300 0.175 0.000 1.024 489 V CB -0.630 31.263 31.823 0.116 0.000 0.651 489 V HN 0.478 nan 8.190 nan 0.000 0.449 490 M N 0.048 119.704 119.600 0.093 0.000 2.149 490 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 490 M C 2.355 178.670 176.300 0.026 0.000 1.064 490 M CA 2.155 57.474 55.300 0.033 0.000 1.102 490 M CB -1.585 31.029 32.600 0.024 0.000 1.369 490 M HN 0.405 nan 8.290 nan 0.000 0.408 491 A N -0.072 122.783 122.820 0.059 0.000 1.858 491 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 491 A C 2.187 179.810 177.584 0.066 0.000 1.190 491 A CA 1.300 53.368 52.037 0.053 0.000 0.617 491 A CB -0.945 18.093 19.000 0.064 0.000 0.827 491 A HN 0.373 nan 8.150 nan 0.000 0.443 492 L N -0.124 121.172 121.223 0.122 0.000 2.043 492 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 492 L C 2.608 179.586 176.870 0.179 0.000 1.075 492 L CA 2.432 57.380 54.840 0.180 0.000 0.752 492 L CB -0.851 41.359 42.059 0.252 0.000 0.891 492 L HN 0.619 nan 8.230 nan 0.000 0.432 493 Q N -1.235 118.575 119.800 0.017 0.000 2.123 493 Q HA -0.176 4.164 4.340 -0.000 0.000 0.199 493 Q C 1.985 177.832 176.000 -0.254 0.000 0.966 493 Q CA 1.132 56.630 55.803 -0.509 0.000 0.845 493 Q CB 0.130 28.320 28.738 -0.914 0.000 0.907 493 Q HN 0.514 nan 8.270 nan 0.000 0.439 494 E N 0.105 120.236 120.200 -0.115 0.000 2.077 494 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 494 E C 1.859 178.454 176.600 -0.007 0.000 0.989 494 E CA 1.047 57.413 56.400 -0.057 0.000 0.800 494 E CB -0.119 29.566 29.700 -0.025 0.000 0.746 494 E HN 0.419 nan 8.360 nan 0.000 0.452 495 A N 1.134 123.968 122.820 0.022 0.000 1.902 495 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 495 A C 2.501 180.139 177.584 0.089 0.000 1.181 495 A CA 1.808 53.877 52.037 0.054 0.000 0.623 495 A CB -0.479 18.552 19.000 0.051 0.000 0.818 495 A HN 0.153 nan 8.150 nan 0.000 0.443 496 S N -0.259 115.494 115.700 0.087 0.000 2.356 496 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 496 S C 1.881 176.571 174.600 0.151 0.000 1.032 496 S CA 1.467 59.751 58.200 0.140 0.000 1.005 496 S CB -0.338 62.980 63.200 0.197 0.000 0.867 496 S HN 0.683 nan 8.310 nan 0.000 0.449 497 E N 1.275 121.503 120.200 0.046 0.000 2.077 497 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 497 E C 2.373 179.014 176.600 0.067 0.000 0.989 497 E CA 1.016 57.441 56.400 0.040 0.000 0.800 497 E CB -0.263 29.416 29.700 -0.033 0.000 0.746 497 E HN 0.504 nan 8.360 nan 0.000 0.452 498 A N 0.891 123.749 122.820 0.063 0.000 1.972 498 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 498 A C 2.008 179.636 177.584 0.073 0.000 1.169 498 A CA 1.356 53.428 52.037 0.058 0.000 0.635 498 A CB -0.672 18.360 19.000 0.054 0.000 0.810 498 A HN 0.423 nan 8.150 nan 0.000 0.446 499 Y N 0.421 120.720 120.300 -0.003 0.000 2.109 499 Y HA -0.131 4.419 4.550 -0.000 0.000 0.285 499 Y C 1.950 177.823 175.900 -0.044 0.000 1.131 499 Y CA 1.832 59.921 58.100 -0.018 0.000 1.121 499 Y CB -0.420 38.032 38.460 -0.013 0.000 0.987 499 Y HN 0.188 nan 8.280 nan 0.000 0.495 500 L N -0.694 120.511 121.223 -0.030 0.000 1.989 500 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 500 L C 2.450 179.209 176.870 -0.186 0.000 1.071 500 L CA 1.513 56.222 54.840 -0.218 0.000 0.749 500 L CB -1.004 41.078 42.059 0.038 0.000 0.890 500 L HN 0.175 nan 8.230 nan 0.000 0.431 501 V N 0.278 120.219 119.914 0.045 0.000 2.250 501 V HA -0.389 3.731 4.120 -0.000 0.000 0.250 501 V C 2.746 178.867 176.094 0.045 0.000 1.060 501 V CA 2.151 64.533 62.300 0.136 0.000 1.030 501 V CB -0.950 30.917 31.823 0.074 0.000 0.643 501 V HN 0.548 nan 8.190 nan 0.000 0.445 502 A N -0.696 122.083 122.820 -0.068 0.000 1.972 502 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 502 A C 2.109 179.589 177.584 -0.175 0.000 1.169 502 A CA 1.913 53.892 52.037 -0.097 0.000 0.635 502 A CB -0.503 18.433 19.000 -0.107 0.000 0.810 502 A HN 0.481 nan 8.150 nan 0.000 0.446 503 L N -1.591 119.415 121.223 -0.363 0.000 2.217 503 L HA 0.064 4.404 4.340 -0.000 0.000 0.211 503 L C 1.991 178.688 176.870 -0.289 0.000 1.107 503 L CA 1.538 56.117 54.840 -0.435 0.000 0.783 503 L CB -0.700 40.921 42.059 -0.730 0.000 0.919 503 L HN 0.404 nan 8.230 nan 0.000 0.442 504 F N -0.077 119.795 119.950 -0.130 0.000 2.206 504 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 504 F C 2.365 178.127 175.800 -0.064 0.000 1.090 504 F CA 1.057 59.008 58.000 -0.081 0.000 1.323 504 F CB -0.069 38.889 39.000 -0.071 0.000 1.028 504 F HN 0.133 nan 8.300 nan 0.000 0.492 505 E N 0.390 120.657 120.200 0.111 0.000 2.038 505 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 505 E C 1.618 178.233 176.600 0.024 0.000 1.000 505 E CA 1.680 58.111 56.400 0.051 0.000 0.803 505 E CB -0.171 29.540 29.700 0.019 0.000 0.750 505 E HN 0.337 nan 8.360 nan 0.000 0.448 506 D N -0.377 120.015 120.400 -0.012 0.000 2.178 506 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 506 D C 1.860 178.156 176.300 -0.007 0.000 0.974 506 D CA 1.045 55.030 54.000 -0.024 0.000 0.841 506 D CB -0.381 40.384 40.800 -0.058 0.000 0.953 506 D HN 0.085 nan 8.370 nan 0.000 0.478 507 T N 0.366 114.925 114.554 0.008 0.000 2.777 507 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 507 T C 1.757 176.497 174.700 0.067 0.000 1.040 507 T CA 1.113 63.236 62.100 0.039 0.000 1.141 507 T CB -0.293 68.619 68.868 0.073 0.000 0.868 507 T HN 0.056 nan 8.240 nan 0.000 0.444 508 N N 0.871 119.619 118.700 0.079 0.000 2.149 508 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 508 N C 1.712 177.254 175.510 0.054 0.000 1.019 508 N CA 0.885 53.974 53.050 0.064 0.000 0.857 508 N CB -0.416 38.101 38.487 0.050 0.000 0.997 508 N HN 0.308 nan 8.380 nan 0.000 0.426 509 L N -0.595 120.653 121.223 0.042 0.000 2.046 509 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 509 L C 2.253 179.159 176.870 0.060 0.000 1.077 509 L CA 0.951 55.814 54.840 0.039 0.000 0.747 509 L CB -0.479 41.587 42.059 0.012 0.000 0.896 509 L HN 0.358 nan 8.230 nan 0.000 0.432 510 C N -0.537 118.790 119.300 0.046 0.000 2.446 510 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 510 C C 3.119 178.179 174.990 0.117 0.000 1.275 510 C CA 0.602 59.660 59.018 0.067 0.000 1.727 510 C CB -1.021 26.739 27.740 0.034 0.000 2.010 510 C HN 0.622 nan 8.230 nan 0.000 0.486 511 A N 0.761 123.636 122.820 0.092 0.000 1.877 511 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 511 A C 1.984 179.625 177.584 0.095 0.000 1.186 511 A CA 1.753 53.846 52.037 0.094 0.000 0.620 511 A CB -0.644 18.411 19.000 0.092 0.000 0.822 511 A HN 0.602 nan 8.150 nan 0.000 0.443 512 I N -1.296 119.328 120.570 0.090 0.000 2.361 512 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 512 I C 2.448 178.623 176.117 0.097 0.000 1.133 512 I CA 1.708 63.055 61.300 0.079 0.000 1.413 512 I CB -0.513 37.526 38.000 0.066 0.000 1.073 512 I HN 0.545 nan 8.210 nan 0.000 0.424 513 H N 1.551 120.633 119.070 0.020 0.000 2.352 513 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 513 H C 1.829 177.166 175.328 0.016 0.000 1.097 513 H CA 1.617 57.674 56.048 0.016 0.000 1.311 513 H CB 0.063 29.833 29.762 0.014 0.000 1.377 513 H HN 0.302 nan 8.280 nan 0.000 0.504 514 A N 0.202 123.038 122.820 0.026 0.000 2.503 514 A HA 0.179 4.499 4.320 -0.000 0.000 0.263 514 A C 0.414 177.980 177.584 -0.030 0.000 1.360 514 A CA 0.158 52.170 52.037 -0.041 0.000 0.969 514 A CB -0.571 18.446 19.000 0.029 0.000 1.000 514 A HN 0.557 nan 8.150 nan 0.000 0.530 515 K N -0.823 119.557 120.400 -0.033 0.000 3.035 515 K HA -0.205 4.115 4.320 -0.000 0.000 0.262 515 K C 0.158 176.768 176.600 0.015 0.000 1.024 515 K CA 1.027 57.306 56.287 -0.013 0.000 0.748 515 K CB -1.165 31.316 32.500 -0.032 0.000 1.247 515 K HN 0.701 nan 8.250 nan 0.000 0.482 516 R N -0.537 119.988 120.500 0.041 0.000 2.943 516 R HA 0.529 4.869 4.340 -0.000 0.000 0.246 516 R C 0.837 177.199 176.300 0.104 0.000 1.201 516 R CA -0.192 55.953 56.100 0.075 0.000 1.056 516 R CB 1.348 31.697 30.300 0.081 0.000 1.243 516 R HN 0.076 nan 8.270 nan 0.000 0.498 517 V N -2.014 118.011 119.914 0.184 0.000 3.172 517 V HA 0.407 4.527 4.120 -0.000 0.000 0.343 517 V C -0.977 175.160 176.094 0.071 0.000 1.429 517 V CA -0.496 61.874 62.300 0.116 0.000 1.149 517 V CB 0.124 31.994 31.823 0.079 0.000 1.106 517 V HN 0.580 nan 8.190 nan 0.000 0.526 518 H N 1.924 121.004 119.070 0.017 0.000 2.609 518 H HA 0.703 5.259 4.556 -0.000 0.000 0.344 518 H C -0.077 175.269 175.328 0.030 0.000 1.040 518 H CA -0.509 55.549 56.048 0.018 0.000 1.216 518 H CB 1.868 31.639 29.762 0.016 0.000 1.529 518 H HN 0.540 nan 8.280 nan 0.000 0.519 519 I N 0.779 121.415 120.570 0.110 0.000 2.416 519 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 519 I C -0.406 175.788 176.117 0.127 0.000 1.051 519 I CA -0.125 61.244 61.300 0.115 0.000 1.375 519 I CB 0.566 38.639 38.000 0.122 0.000 1.407 519 I HN 0.335 nan 8.210 nan 0.000 0.516 520 M N 6.427 126.093 119.600 0.111 0.000 2.777 520 M HA 0.445 4.925 4.480 -0.000 0.000 0.307 520 M C -1.797 174.548 176.300 0.075 0.000 1.228 520 M CA -1.675 53.679 55.300 0.091 0.000 0.871 520 M CB 2.249 34.892 32.600 0.072 0.000 1.721 520 M HN 0.298 nan 8.290 nan 0.000 0.487 521 P HA -0.221 nan 4.420 nan 0.000 0.215 521 P C 0.610 177.932 177.300 0.037 0.000 1.157 521 P CA 1.686 64.816 63.100 0.049 0.000 0.874 521 P CB -0.124 31.600 31.700 0.041 0.000 0.790 522 K N -0.725 119.696 120.400 0.036 0.000 2.152 522 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 522 K C 1.495 178.115 176.600 0.032 0.000 1.048 522 K CA 1.751 58.057 56.287 0.031 0.000 0.933 522 K CB -0.957 31.561 32.500 0.030 0.000 0.721 522 K HN 0.079 nan 8.250 nan 0.000 0.447 523 D N 1.535 121.962 120.400 0.044 0.000 2.097 523 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 523 D C 2.092 178.407 176.300 0.024 0.000 0.989 523 D CA 1.104 55.130 54.000 0.044 0.000 0.827 523 D CB -0.050 40.789 40.800 0.066 0.000 0.966 523 D HN 0.201 nan 8.370 nan 0.000 0.456 524 I N 1.203 121.785 120.570 0.020 0.000 2.286 524 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 524 I C 2.367 178.473 176.117 -0.017 0.000 1.115 524 I CA 1.117 62.406 61.300 -0.018 0.000 1.392 524 I CB -0.734 37.248 38.000 -0.030 0.000 1.065 524 I HN 0.084 nan 8.210 nan 0.000 0.418 525 Q N 0.191 119.991 119.800 0.001 0.000 2.020 525 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 525 Q C 2.289 178.290 176.000 0.000 0.000 0.982 525 Q CA 1.411 57.217 55.803 0.004 0.000 0.838 525 Q CB -0.325 28.420 28.738 0.011 0.000 0.899 525 Q HN 0.331 nan 8.270 nan 0.000 0.423 526 L N 0.705 121.930 121.223 0.003 0.000 2.042 526 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 526 L C 2.091 178.952 176.870 -0.015 0.000 1.076 526 L CA 2.177 57.016 54.840 -0.002 0.000 0.749 526 L CB -0.780 41.281 42.059 0.004 0.000 0.893 526 L HN 0.159 nan 8.230 nan 0.000 0.432 527 A N -0.302 122.505 122.820 -0.021 0.000 1.858 527 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 527 A C 2.431 179.996 177.584 -0.032 0.000 1.190 527 A CA 1.770 53.786 52.037 -0.035 0.000 0.617 527 A CB -0.589 18.381 19.000 -0.049 0.000 0.827 527 A HN 0.503 nan 8.150 nan 0.000 0.443 528 R N -1.056 119.428 120.500 -0.027 0.000 2.120 528 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 528 R C 2.410 178.711 176.300 0.002 0.000 1.123 528 R CA 1.461 57.557 56.100 -0.006 0.000 0.975 528 R CB -0.256 30.049 30.300 0.008 0.000 0.866 528 R HN 0.521 nan 8.270 nan 0.000 0.446 529 R N 1.586 122.085 120.500 -0.002 0.000 2.070 529 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 529 R C 1.915 178.213 176.300 -0.004 0.000 1.138 529 R CA 1.644 57.744 56.100 -0.001 0.000 0.936 529 R CB -0.746 29.553 30.300 -0.001 0.000 0.839 529 R HN 0.156 nan 8.270 nan 0.000 0.429 530 I N 0.489 121.051 120.570 -0.012 0.000 2.335 530 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 530 I C 2.310 178.420 176.117 -0.012 0.000 1.129 530 I CA 1.348 62.638 61.300 -0.016 0.000 1.402 530 I CB -0.223 37.760 38.000 -0.029 0.000 1.069 530 I HN 0.220 nan 8.210 nan 0.000 0.424 531 R N 0.530 121.024 120.500 -0.009 0.000 2.237 531 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 531 R C 1.537 177.842 176.300 0.009 0.000 1.080 531 R CA 0.857 56.957 56.100 -0.000 0.000 0.995 531 R CB -0.168 30.134 30.300 0.005 0.000 0.875 531 R HN 0.555 nan 8.270 nan 0.000 0.462 532 G N 0.463 109.267 108.800 0.007 0.000 2.157 532 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.239 532 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.239 532 G C 0.517 175.425 174.900 0.014 0.000 0.982 532 G CA 0.397 45.502 45.100 0.009 0.000 0.650 532 G HN 0.444 nan 8.290 nan 0.000 0.527 533 E N -0.662 119.551 120.200 0.022 0.000 2.230 533 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 533 E C 2.559 179.171 176.600 0.019 0.000 0.987 533 E CA 0.502 56.919 56.400 0.028 0.000 0.841 533 E CB 0.193 29.926 29.700 0.054 0.000 0.783 533 E HN 0.536 nan 8.360 nan 0.000 0.481 534 R N -0.026 120.483 120.500 0.015 0.000 2.009 534 R HA 0.358 4.698 4.340 -0.000 0.000 0.206 534 R C 0.366 176.671 176.300 0.008 0.000 1.356 534 R CA 0.791 56.898 56.100 0.012 0.000 1.088 534 R CB 0.477 30.783 30.300 0.010 0.000 0.959 534 R HN 0.015 nan 8.270 nan 0.000 0.469 535 A N 0.000 122.824 122.820 0.006 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.040 52.037 0.005 0.000 0.836 535 A CB 0.000 19.003 19.000 0.005 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486