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 1p3b_1_A DATA FIRST_RESID 437 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 437 K HA 0.000 nan 4.320 nan 0.000 0.191 437 K C 0.000 176.596 176.600 -0.007 0.000 0.988 437 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 437 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 438 P HA -0.079 nan 4.420 nan 0.000 0.258 438 P C -1.153 176.142 177.300 -0.009 0.000 1.172 438 P CA 0.430 63.530 63.100 0.000 0.000 0.762 438 P CB 0.163 31.858 31.700 -0.007 0.000 0.764 439 H N 4.439 123.454 119.070 -0.093 0.000 2.668 439 H HA 0.341 4.896 4.556 -0.001 0.000 0.303 439 H C -0.202 175.009 175.328 -0.195 0.000 1.074 439 H CA -0.193 55.759 56.048 -0.160 0.000 1.406 439 H CB 0.613 30.255 29.762 -0.200 0.000 1.442 439 H HN 0.349 nan 8.280 nan 0.000 0.482 440 R N 4.826 125.129 120.500 -0.328 0.000 2.686 440 R HA 0.256 4.595 4.340 -0.001 0.000 0.286 440 R C -1.239 174.896 176.300 -0.275 0.000 0.969 440 R CA -0.746 55.269 56.100 -0.142 0.000 0.898 440 R CB 1.356 31.603 30.300 -0.088 0.000 1.183 440 R HN 0.536 nan 8.270 nan 0.000 0.456 441 Y N 2.319 122.674 120.300 0.091 0.000 2.310 441 Y HA 0.337 4.886 4.550 -0.001 0.000 0.326 441 Y C 0.753 176.665 175.900 0.020 0.000 1.151 441 Y CA -0.467 57.682 58.100 0.082 0.000 1.195 441 Y CB 1.191 39.723 38.460 0.120 0.000 1.210 441 Y HN 0.289 nan 8.280 nan 0.000 0.483 442 R N 3.290 123.899 120.500 0.181 0.000 2.582 442 R HA 0.207 4.547 4.340 -0.001 0.000 0.271 442 R C -2.510 173.843 176.300 0.088 0.000 1.078 442 R CA -1.809 54.346 56.100 0.092 0.000 1.127 442 R CB -0.158 30.176 30.300 0.056 0.000 1.038 442 R HN 0.372 nan 8.270 nan 0.000 0.500 443 P HA -0.100 nan 4.420 nan 0.000 0.261 443 P C 0.647 177.964 177.300 0.028 0.000 1.173 443 P CA 1.257 64.380 63.100 0.037 0.000 0.760 443 P CB 0.414 32.128 31.700 0.023 0.000 0.783 444 G N 2.335 111.145 108.800 0.018 0.000 2.268 444 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.240 444 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.240 444 G C 1.264 176.162 174.900 -0.005 0.000 1.010 444 G CA 0.614 45.716 45.100 0.004 0.000 0.618 444 G HN 0.471 nan 8.290 nan 0.000 0.516 445 T N 0.802 115.360 114.554 0.006 0.000 2.821 445 T HA 0.011 4.360 4.350 -0.001 0.000 0.267 445 T C 2.443 177.082 174.700 -0.102 0.000 1.046 445 T CA 1.859 63.945 62.100 -0.023 0.000 1.139 445 T CB -0.158 68.732 68.868 0.037 0.000 0.871 445 T HN 0.357 nan 8.240 nan 0.000 0.454 446 V N 1.532 121.388 119.914 -0.098 0.000 2.488 446 V HA -0.031 4.089 4.120 -0.001 0.000 0.246 446 V C 2.900 178.951 176.094 -0.073 0.000 1.046 446 V CA 1.273 63.491 62.300 -0.136 0.000 1.053 446 V CB -1.233 30.539 31.823 -0.085 0.000 0.679 446 V HN 0.504 nan 8.190 nan 0.000 0.458 447 A N 0.258 123.056 122.820 -0.037 0.000 1.859 447 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 447 A C 2.201 179.772 177.584 -0.023 0.000 1.198 447 A CA 2.204 54.229 52.037 -0.021 0.000 0.629 447 A CB -0.798 18.191 19.000 -0.019 0.000 0.830 447 A HN 0.435 nan 8.150 nan 0.000 0.446 448 L N -0.874 120.330 121.223 -0.030 0.000 2.089 448 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 448 L C 2.734 179.580 176.870 -0.041 0.000 1.079 448 L CA 2.204 57.027 54.840 -0.029 0.000 0.758 448 L CB -0.385 41.658 42.059 -0.028 0.000 0.891 448 L HN 0.496 nan 8.230 nan 0.000 0.433 449 R N -0.217 120.242 120.500 -0.069 0.000 2.073 449 R HA -0.192 4.148 4.340 -0.001 0.000 0.234 449 R C 2.199 178.448 176.300 -0.085 0.000 1.134 449 R CA 1.712 57.755 56.100 -0.094 0.000 0.952 449 R CB -0.132 30.080 30.300 -0.146 0.000 0.850 449 R HN 0.399 nan 8.270 nan 0.000 0.433 450 E N 0.163 120.335 120.200 -0.047 0.000 2.058 450 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 450 E C 2.062 178.711 176.600 0.081 0.000 0.997 450 E CA 1.617 58.028 56.400 0.017 0.000 0.801 450 E CB -0.146 29.632 29.700 0.129 0.000 0.746 450 E HN 0.393 nan 8.360 nan 0.000 0.450 451 I N 0.916 121.520 120.570 0.057 0.000 2.151 451 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 451 I C 2.568 178.703 176.117 0.030 0.000 1.080 451 I CA 1.310 62.645 61.300 0.057 0.000 1.339 451 I CB -0.269 37.741 38.000 0.016 0.000 1.039 451 I HN 0.112 nan 8.210 nan 0.000 0.409 452 R N 0.132 120.623 120.500 -0.015 0.000 2.070 452 R HA -0.209 4.131 4.340 -0.001 0.000 0.233 452 R C 2.390 178.652 176.300 -0.063 0.000 1.137 452 R CA 1.536 57.616 56.100 -0.034 0.000 0.945 452 R CB -0.626 29.645 30.300 -0.048 0.000 0.845 452 R HN 0.391 nan 8.270 nan 0.000 0.430 453 R N 0.672 121.093 120.500 -0.133 0.000 2.132 453 R HA -0.225 4.114 4.340 -0.001 0.000 0.233 453 R C 2.103 178.264 176.300 -0.232 0.000 1.125 453 R CA 2.105 58.053 56.100 -0.255 0.000 0.914 453 R CB -0.652 29.366 30.300 -0.470 0.000 0.845 453 R HN 0.272 nan 8.270 nan 0.000 0.431 454 Y N 0.756 121.038 120.300 -0.030 0.000 2.333 454 Y HA -0.155 4.394 4.550 -0.001 0.000 0.290 454 Y C 2.563 178.452 175.900 -0.018 0.000 1.144 454 Y CA 1.282 59.368 58.100 -0.025 0.000 1.228 454 Y CB -0.002 38.441 38.460 -0.028 0.000 0.985 454 Y HN 0.325 nan 8.280 nan 0.000 0.542 455 Q N 0.072 119.936 119.800 0.107 0.000 2.369 455 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 455 Q C 1.731 177.752 176.000 0.035 0.000 0.963 455 Q CA 0.899 56.741 55.803 0.064 0.000 0.894 455 Q CB -0.018 28.744 28.738 0.039 0.000 0.965 455 Q HN 0.530 nan 8.270 nan 0.000 0.475 456 K N 0.461 120.868 120.400 0.013 0.000 2.166 456 K HA 0.002 4.322 4.320 -0.001 0.000 0.201 456 K C 1.487 178.088 176.600 0.002 0.000 1.052 456 K CA 0.615 56.899 56.287 -0.005 0.000 0.969 456 K CB 0.285 32.766 32.500 -0.032 0.000 0.761 456 K HN 0.092 nan 8.250 nan 0.000 0.459 457 S N -0.177 115.529 115.700 0.011 0.000 2.632 457 S HA 0.120 4.589 4.470 -0.001 0.000 0.267 457 S C 0.984 175.613 174.600 0.048 0.000 1.193 457 S CA 0.200 58.414 58.200 0.024 0.000 1.003 457 S CB 1.192 64.410 63.200 0.029 0.000 1.073 457 S HN 0.252 nan 8.310 nan 0.000 0.553 458 T N -3.632 110.949 114.554 0.046 0.000 3.252 458 T HA 0.237 4.587 4.350 -0.001 0.000 0.295 458 T C -0.592 174.127 174.700 0.032 0.000 0.897 458 T CA -0.229 61.894 62.100 0.038 0.000 0.905 458 T CB -0.709 68.171 68.868 0.021 0.000 1.202 458 T HN 0.677 nan 8.240 nan 0.000 0.592 459 E N 2.301 122.526 120.200 0.042 0.000 2.467 459 E HA 0.404 4.753 4.350 -0.001 0.000 0.264 459 E C -0.053 176.555 176.600 0.013 0.000 1.020 459 E CA -0.334 56.083 56.400 0.028 0.000 0.945 459 E CB 0.191 29.918 29.700 0.044 0.000 0.942 459 E HN 0.429 nan 8.360 nan 0.000 0.449 460 L N 2.243 123.454 121.223 -0.020 0.000 2.483 460 L HA -0.043 4.297 4.340 -0.001 0.000 0.276 460 L C 0.899 177.740 176.870 -0.048 0.000 1.213 460 L CA 0.220 55.026 54.840 -0.056 0.000 0.843 460 L CB 0.219 42.216 42.059 -0.103 0.000 1.107 460 L HN 0.613 nan 8.230 nan 0.000 0.487 461 L N 3.426 124.607 121.223 -0.070 0.000 2.693 461 L HA 0.321 4.660 4.340 -0.001 0.000 0.235 461 L C 0.262 177.091 176.870 -0.068 0.000 1.127 461 L CA -0.002 54.788 54.840 -0.083 0.000 0.914 461 L CB 0.137 42.107 42.059 -0.149 0.000 1.193 461 L HN 0.449 nan 8.230 nan 0.000 0.502 462 I N -0.148 120.384 120.570 -0.063 0.000 2.607 462 I HA 0.267 4.437 4.170 -0.001 0.000 0.305 462 I C 0.315 176.422 176.117 -0.017 0.000 0.995 462 I CA -0.781 60.508 61.300 -0.019 0.000 1.148 462 I CB 1.708 39.721 38.000 0.020 0.000 1.323 462 I HN -0.028 nan 8.210 nan 0.000 0.461 463 R N 3.837 124.352 120.500 0.026 0.000 2.347 463 R HA 0.104 4.443 4.340 -0.001 0.000 0.304 463 R C 1.046 177.382 176.300 0.061 0.000 1.072 463 R CA -0.395 55.723 56.100 0.030 0.000 0.980 463 R CB 0.624 30.944 30.300 0.033 0.000 0.986 463 R HN 0.419 nan 8.270 nan 0.000 0.448 464 K N 2.425 122.846 120.400 0.034 0.000 2.013 464 K HA -0.274 4.045 4.320 -0.001 0.000 0.225 464 K C 1.690 178.353 176.600 0.105 0.000 1.056 464 K CA 1.701 58.022 56.287 0.057 0.000 0.971 464 K CB -0.687 31.828 32.500 0.025 0.000 0.731 464 K HN 0.463 nan 8.250 nan 0.000 0.450 465 L N 1.678 122.939 121.223 0.063 0.000 1.990 465 L HA -0.157 4.182 4.340 -0.001 0.000 0.213 465 L C -0.949 175.952 176.870 0.052 0.000 1.072 465 L CA 2.046 56.915 54.840 0.048 0.000 0.755 465 L CB -1.486 40.590 42.059 0.029 0.000 0.889 465 L HN 0.129 nan 8.230 nan 0.000 0.432 466 P HA -0.224 nan 4.420 nan 0.000 0.215 466 P C 1.664 178.997 177.300 0.056 0.000 1.157 466 P CA 1.620 64.749 63.100 0.049 0.000 0.874 466 P CB -0.240 31.497 31.700 0.061 0.000 0.790 467 F N 0.471 120.402 119.950 -0.032 0.000 2.026 467 F HA -0.253 4.273 4.527 -0.001 0.000 0.296 467 F C 2.591 178.346 175.800 -0.075 0.000 1.133 467 F CA 1.880 59.854 58.000 -0.043 0.000 1.188 467 F CB -1.038 37.941 39.000 -0.036 0.000 0.968 467 F HN -0.127 nan 8.300 nan 0.000 0.476 468 Q N 0.030 119.896 119.800 0.111 0.000 2.173 468 Q HA -0.285 4.054 4.340 -0.001 0.000 0.208 468 Q C 2.468 178.368 176.000 -0.167 0.000 0.989 468 Q CA 1.970 57.745 55.803 -0.048 0.000 0.872 468 Q CB -0.218 28.523 28.738 0.005 0.000 0.909 468 Q HN 0.398 nan 8.270 nan 0.000 0.420 469 R N -0.298 120.137 120.500 -0.108 0.000 2.080 469 R HA -0.186 4.154 4.340 -0.001 0.000 0.236 469 R C 2.397 178.596 176.300 -0.169 0.000 1.137 469 R CA 1.491 57.525 56.100 -0.110 0.000 0.943 469 R CB -0.461 29.801 30.300 -0.063 0.000 0.846 469 R HN 0.297 nan 8.270 nan 0.000 0.431 470 L N 0.781 121.869 121.223 -0.226 0.000 2.012 470 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 470 L C 2.126 178.807 176.870 -0.314 0.000 1.073 470 L CA 1.595 56.275 54.840 -0.266 0.000 0.748 470 L CB -0.508 41.353 42.059 -0.330 0.000 0.891 470 L HN -0.057 nan 8.230 nan 0.000 0.431 471 V N 0.134 119.772 119.914 -0.459 0.000 2.233 471 V HA -0.349 3.771 4.120 -0.001 0.000 0.247 471 V C 2.719 178.635 176.094 -0.297 0.000 1.050 471 V CA 2.384 64.429 62.300 -0.425 0.000 1.010 471 V CB -0.655 30.828 31.823 -0.567 0.000 0.637 471 V HN 0.480 nan 8.190 nan 0.000 0.444 472 R N -0.348 119.951 120.500 -0.334 0.000 2.139 472 R HA -0.241 4.099 4.340 -0.001 0.000 0.243 472 R C 2.361 178.625 176.300 -0.061 0.000 1.145 472 R CA 1.878 57.883 56.100 -0.160 0.000 0.976 472 R CB -0.370 29.856 30.300 -0.123 0.000 0.866 472 R HN 0.706 nan 8.270 nan 0.000 0.449 473 E N 1.159 121.296 120.200 -0.106 0.000 2.028 473 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 473 E C 1.980 178.514 176.600 -0.110 0.000 0.988 473 E CA 1.139 57.483 56.400 -0.093 0.000 0.799 473 E CB -0.031 29.608 29.700 -0.102 0.000 0.755 473 E HN 0.271 nan 8.360 nan 0.000 0.447 474 I N 1.316 121.816 120.570 -0.116 0.000 2.127 474 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 474 I C 2.718 178.738 176.117 -0.161 0.000 1.075 474 I CA 1.267 62.487 61.300 -0.133 0.000 1.334 474 I CB -0.500 37.475 38.000 -0.041 0.000 1.040 474 I HN 0.209 nan 8.210 nan 0.000 0.405 475 A N 0.044 122.893 122.820 0.049 0.000 1.940 475 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 475 A C 2.214 179.839 177.584 0.069 0.000 1.176 475 A CA 1.883 54.056 52.037 0.226 0.000 0.631 475 A CB -0.664 18.602 19.000 0.445 0.000 0.814 475 A HN 0.427 nan 8.150 nan 0.000 0.446 476 Q N 0.282 120.084 119.800 0.004 0.000 2.368 476 Q HA -0.154 4.186 4.340 -0.001 0.000 0.210 476 Q C 1.045 176.979 176.000 -0.109 0.000 0.982 476 Q CA 1.726 57.515 55.803 -0.022 0.000 0.884 476 Q CB -0.419 28.304 28.738 -0.026 0.000 0.933 476 Q HN 0.671 nan 8.270 nan 0.000 0.460 477 D N -1.542 118.693 120.400 -0.274 0.000 2.249 477 D HA -0.038 4.602 4.640 -0.001 0.000 0.205 477 D C 1.040 177.098 176.300 -0.403 0.000 0.962 477 D CA 0.634 54.395 54.000 -0.399 0.000 0.860 477 D CB 0.022 40.456 40.800 -0.609 0.000 0.955 477 D HN 0.368 nan 8.370 nan 0.000 0.505 478 F N 0.367 120.325 119.950 0.013 0.000 2.317 478 F HA 0.174 4.700 4.527 -0.001 0.000 0.293 478 F C 1.311 177.113 175.800 0.003 0.000 1.085 478 F CA 0.341 58.346 58.000 0.007 0.000 1.390 478 F CB 0.634 39.641 39.000 0.011 0.000 1.077 478 F HN -0.347 nan 8.300 nan 0.000 0.517 479 K N 0.002 120.489 120.400 0.145 0.000 2.557 479 K HA 0.231 4.551 4.320 -0.001 0.000 0.261 479 K C -0.813 175.816 176.600 0.048 0.000 0.932 479 K CA -0.482 55.853 56.287 0.081 0.000 0.829 479 K CB 1.907 34.450 32.500 0.072 0.000 1.358 479 K HN -0.037 nan 8.250 nan 0.000 0.430 480 T N -0.738 113.832 114.554 0.027 0.000 2.847 480 T HA 0.157 4.506 4.350 -0.001 0.000 0.279 480 T C 0.313 175.025 174.700 0.020 0.000 0.984 480 T CA -0.159 61.952 62.100 0.019 0.000 0.988 480 T CB 0.752 69.625 68.868 0.009 0.000 1.040 480 T HN 0.756 nan 8.240 nan 0.000 0.528 481 D N -0.369 120.044 120.400 0.021 0.000 2.702 481 D HA -0.157 4.483 4.640 -0.001 0.000 0.233 481 D C -0.373 175.940 176.300 0.021 0.000 1.164 481 D CA 0.436 54.449 54.000 0.021 0.000 0.638 481 D CB -1.429 39.378 40.800 0.012 0.000 1.041 481 D HN 0.605 nan 8.370 nan 0.000 0.422 482 L N -0.311 120.934 121.223 0.037 0.000 2.479 482 L HA 0.554 4.894 4.340 -0.001 0.000 0.249 482 L C 1.276 178.172 176.870 0.043 0.000 1.178 482 L CA -0.431 54.414 54.840 0.010 0.000 0.811 482 L CB 0.835 42.896 42.059 0.003 0.000 1.187 482 L HN 0.018 nan 8.230 nan 0.000 0.480 483 R N 0.028 120.505 120.500 -0.037 0.000 2.707 483 R HA 0.540 4.880 4.340 -0.001 0.000 0.272 483 R C -1.871 174.383 176.300 -0.077 0.000 1.011 483 R CA -0.730 55.397 56.100 0.045 0.000 0.893 483 R CB 2.155 32.464 30.300 0.015 0.000 1.233 483 R HN 0.228 nan 8.270 nan 0.000 0.464 484 F N 0.936 120.900 119.950 0.023 0.000 2.547 484 F HA 0.309 4.835 4.527 -0.001 0.000 0.316 484 F C 0.266 176.083 175.800 0.028 0.000 1.121 484 F CA -0.723 57.294 58.000 0.028 0.000 0.911 484 F CB 2.200 41.222 39.000 0.037 0.000 1.179 484 F HN 0.195 nan 8.300 nan 0.000 0.443 485 Q N 1.008 120.913 119.800 0.174 0.000 2.392 485 Q HA 0.062 4.402 4.340 -0.001 0.000 0.262 485 Q C 1.340 177.431 176.000 0.152 0.000 1.003 485 Q CA 0.325 56.200 55.803 0.120 0.000 0.888 485 Q CB 1.187 29.971 28.738 0.077 0.000 1.260 485 Q HN 0.852 nan 8.270 nan 0.000 0.435 486 S N 1.590 117.353 115.700 0.105 0.000 2.374 486 S HA -0.222 4.248 4.470 -0.001 0.000 0.227 486 S C 1.852 176.505 174.600 0.089 0.000 1.037 486 S CA 2.087 60.341 58.200 0.090 0.000 1.024 486 S CB -0.272 62.964 63.200 0.060 0.000 0.861 486 S HN 0.757 nan 8.310 nan 0.000 0.456 487 S N 1.633 117.380 115.700 0.078 0.000 2.419 487 S HA 0.062 4.532 4.470 -0.001 0.000 0.235 487 S C 2.061 176.717 174.600 0.093 0.000 1.019 487 S CA 1.066 59.307 58.200 0.068 0.000 0.982 487 S CB -0.954 62.278 63.200 0.052 0.000 0.789 487 S HN 0.812 nan 8.310 nan 0.000 0.490 488 A N 1.527 124.431 122.820 0.140 0.000 1.929 488 A HA 0.159 4.479 4.320 -0.001 0.000 0.216 488 A C 2.385 180.094 177.584 0.209 0.000 1.176 488 A CA 1.346 53.498 52.037 0.192 0.000 0.628 488 A CB -0.911 18.256 19.000 0.278 0.000 0.816 488 A HN 0.449 nan 8.150 nan 0.000 0.444 489 V N -0.165 119.861 119.914 0.186 0.000 2.307 489 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 489 V C 2.634 178.806 176.094 0.130 0.000 1.045 489 V CA 1.864 64.245 62.300 0.136 0.000 1.024 489 V CB -0.797 31.071 31.823 0.075 0.000 0.651 489 V HN 0.448 nan 8.190 nan 0.000 0.449 490 M N 0.310 119.953 119.600 0.072 0.000 2.080 490 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 490 M C 2.439 178.745 176.300 0.010 0.000 1.068 490 M CA 2.308 57.614 55.300 0.010 0.000 1.109 490 M CB -1.645 30.961 32.600 0.011 0.000 1.342 490 M HN 0.422 nan 8.290 nan 0.000 0.405 491 A N 0.513 123.363 122.820 0.050 0.000 1.859 491 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 491 A C 2.340 179.958 177.584 0.057 0.000 1.198 491 A CA 1.778 53.844 52.037 0.049 0.000 0.629 491 A CB -1.109 17.931 19.000 0.066 0.000 0.830 491 A HN 0.481 nan 8.150 nan 0.000 0.446 492 L N -1.110 120.181 121.223 0.113 0.000 1.971 492 L HA -0.327 4.013 4.340 -0.001 0.000 0.215 492 L C 2.993 179.945 176.870 0.135 0.000 1.072 492 L CA 2.245 57.190 54.840 0.175 0.000 0.758 492 L CB -0.729 41.502 42.059 0.286 0.000 0.889 492 L HN 0.602 nan 8.230 nan 0.000 0.433 493 Q N -0.288 119.475 119.800 -0.062 0.000 2.077 493 Q HA -0.260 4.079 4.340 -0.001 0.000 0.206 493 Q C 2.221 178.068 176.000 -0.255 0.000 0.989 493 Q CA 1.698 57.130 55.803 -0.620 0.000 0.853 493 Q CB 0.013 28.108 28.738 -1.071 0.000 0.907 493 Q HN 0.381 nan 8.270 nan 0.000 0.418 494 E N -0.235 119.880 120.200 -0.141 0.000 2.097 494 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 494 E C 1.776 178.368 176.600 -0.014 0.000 1.000 494 E CA 1.308 57.668 56.400 -0.067 0.000 0.804 494 E CB -0.179 29.501 29.700 -0.034 0.000 0.740 494 E HN 0.479 nan 8.360 nan 0.000 0.454 495 A N 0.608 123.438 122.820 0.017 0.000 1.897 495 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 495 A C 2.474 180.118 177.584 0.099 0.000 1.181 495 A CA 1.530 53.599 52.037 0.054 0.000 0.620 495 A CB -0.312 18.720 19.000 0.052 0.000 0.821 495 A HN 0.174 nan 8.150 nan 0.000 0.443 496 S N 0.178 115.947 115.700 0.115 0.000 2.355 496 S HA -0.154 4.316 4.470 -0.001 0.000 0.222 496 S C 1.836 176.543 174.600 0.177 0.000 1.031 496 S CA 1.400 59.715 58.200 0.192 0.000 0.993 496 S CB -0.358 63.003 63.200 0.267 0.000 0.859 496 S HN 0.672 nan 8.310 nan 0.000 0.453 497 E N 1.717 121.959 120.200 0.070 0.000 2.058 497 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 497 E C 2.459 179.087 176.600 0.047 0.000 0.997 497 E CA 1.147 57.570 56.400 0.038 0.000 0.801 497 E CB -0.371 29.314 29.700 -0.026 0.000 0.746 497 E HN 0.512 nan 8.360 nan 0.000 0.450 498 A N 1.228 124.080 122.820 0.053 0.000 1.948 498 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 498 A C 2.081 179.701 177.584 0.060 0.000 1.177 498 A CA 1.692 53.759 52.037 0.051 0.000 0.636 498 A CB -0.821 18.212 19.000 0.055 0.000 0.815 498 A HN 0.399 nan 8.150 nan 0.000 0.449 499 Y N 0.493 120.786 120.300 -0.012 0.000 2.089 499 Y HA -0.162 4.387 4.550 -0.001 0.000 0.282 499 Y C 2.010 177.869 175.900 -0.068 0.000 1.139 499 Y CA 1.847 59.929 58.100 -0.030 0.000 1.123 499 Y CB -0.584 37.864 38.460 -0.021 0.000 0.980 499 Y HN 0.197 nan 8.280 nan 0.000 0.493 500 L N -0.799 120.255 121.223 -0.283 0.000 2.042 500 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 500 L C 2.384 179.038 176.870 -0.360 0.000 1.076 500 L CA 1.421 55.987 54.840 -0.457 0.000 0.749 500 L CB -0.902 41.060 42.059 -0.161 0.000 0.893 500 L HN 0.184 nan 8.230 nan 0.000 0.432 501 V N 0.144 120.011 119.914 -0.077 0.000 2.287 501 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 501 V C 2.766 178.858 176.094 -0.003 0.000 1.053 501 V CA 1.904 64.244 62.300 0.066 0.000 1.027 501 V CB -0.952 30.904 31.823 0.056 0.000 0.646 501 V HN 0.499 nan 8.190 nan 0.000 0.447 502 A N -0.272 122.491 122.820 -0.095 0.000 1.898 502 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 502 A C 2.149 179.634 177.584 -0.165 0.000 1.181 502 A CA 1.934 53.915 52.037 -0.094 0.000 0.620 502 A CB -0.558 18.393 19.000 -0.082 0.000 0.819 502 A HN 0.455 nan 8.150 nan 0.000 0.442 503 L N -1.396 119.607 121.223 -0.368 0.000 2.131 503 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 503 L C 2.076 178.762 176.870 -0.306 0.000 1.092 503 L CA 1.634 56.215 54.840 -0.433 0.000 0.759 503 L CB -0.640 40.968 42.059 -0.751 0.000 0.903 503 L HN 0.427 nan 8.230 nan 0.000 0.435 504 F N -0.268 119.600 119.950 -0.136 0.000 2.259 504 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 504 F C 2.350 178.113 175.800 -0.061 0.000 1.088 504 F CA 0.925 58.874 58.000 -0.085 0.000 1.358 504 F CB -0.053 38.902 39.000 -0.075 0.000 1.040 504 F HN 0.153 nan 8.300 nan 0.000 0.505 505 E N 0.370 120.631 120.200 0.103 0.000 2.038 505 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 505 E C 1.697 178.316 176.600 0.031 0.000 1.000 505 E CA 1.574 58.007 56.400 0.056 0.000 0.803 505 E CB -0.155 29.559 29.700 0.024 0.000 0.750 505 E HN 0.347 nan 8.360 nan 0.000 0.448 506 D N -0.116 120.282 120.400 -0.004 0.000 2.144 506 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 506 D C 1.961 178.265 176.300 0.007 0.000 0.978 506 D CA 1.109 55.102 54.000 -0.011 0.000 0.833 506 D CB -0.411 40.367 40.800 -0.037 0.000 0.961 506 D HN 0.111 nan 8.370 nan 0.000 0.470 507 T N 0.957 115.523 114.554 0.021 0.000 2.674 507 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 507 T C 1.749 176.492 174.700 0.070 0.000 1.039 507 T CA 1.357 63.489 62.100 0.053 0.000 1.150 507 T CB -0.358 68.575 68.868 0.108 0.000 0.864 507 T HN 0.056 nan 8.240 nan 0.000 0.427 508 N N 0.827 119.578 118.700 0.085 0.000 2.205 508 N HA -0.006 4.734 4.740 -0.001 0.000 0.186 508 N C 1.654 177.194 175.510 0.050 0.000 1.015 508 N CA 0.892 53.979 53.050 0.063 0.000 0.862 508 N CB -0.439 38.082 38.487 0.055 0.000 0.986 508 N HN 0.361 nan 8.380 nan 0.000 0.429 509 L N -0.803 120.446 121.223 0.044 0.000 2.109 509 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 509 L C 2.144 179.049 176.870 0.059 0.000 1.086 509 L CA 0.646 55.510 54.840 0.041 0.000 0.760 509 L CB -0.262 41.809 42.059 0.019 0.000 0.910 509 L HN 0.294 nan 8.230 nan 0.000 0.437 510 C N -0.506 118.823 119.300 0.048 0.000 2.435 510 C HA -0.055 4.405 4.460 -0.001 0.000 0.279 510 C C 3.064 178.113 174.990 0.099 0.000 1.321 510 C CA 0.513 59.571 59.018 0.066 0.000 1.752 510 C CB -1.030 26.731 27.740 0.036 0.000 1.959 510 C HN 0.592 nan 8.230 nan 0.000 0.500 511 A N 0.963 123.827 122.820 0.073 0.000 1.855 511 A HA -0.085 4.234 4.320 -0.001 0.000 0.215 511 A C 2.016 179.637 177.584 0.061 0.000 1.191 511 A CA 1.474 53.547 52.037 0.060 0.000 0.613 511 A CB -0.601 18.426 19.000 0.046 0.000 0.829 511 A HN 0.568 nan 8.150 nan 0.000 0.442 512 I N -1.046 119.563 120.570 0.065 0.000 2.454 512 I HA -0.258 3.912 4.170 -0.001 0.000 0.254 512 I C 2.432 178.595 176.117 0.077 0.000 1.156 512 I CA 1.736 63.070 61.300 0.057 0.000 1.433 512 I CB -0.476 37.556 38.000 0.053 0.000 1.082 512 I HN 0.539 nan 8.210 nan 0.000 0.432 513 H N 1.408 120.483 119.070 0.009 0.000 2.423 513 H HA -0.004 4.552 4.556 -0.001 0.000 0.297 513 H C 1.901 177.234 175.328 0.007 0.000 1.075 513 H CA 1.410 57.462 56.048 0.008 0.000 1.342 513 H CB 0.150 29.916 29.762 0.008 0.000 1.395 513 H HN 0.274 nan 8.280 nan 0.000 0.530 514 A N 0.272 123.103 122.820 0.019 0.000 2.327 514 A HA 0.155 4.474 4.320 -0.001 0.000 0.228 514 A C 0.595 178.158 177.584 -0.036 0.000 1.275 514 A CA 0.173 52.191 52.037 -0.031 0.000 0.875 514 A CB -0.421 18.595 19.000 0.027 0.000 0.925 514 A HN 0.524 nan 8.150 nan 0.000 0.493 515 K N -0.935 119.440 120.400 -0.040 0.000 3.016 515 K HA -0.207 4.113 4.320 -0.001 0.000 0.262 515 K C 0.055 176.650 176.600 -0.009 0.000 1.043 515 K CA 1.038 57.309 56.287 -0.028 0.000 0.761 515 K CB -1.197 31.278 32.500 -0.042 0.000 1.230 515 K HN 0.659 nan 8.250 nan 0.000 0.485 516 R N -0.339 120.162 120.500 0.003 0.000 2.856 516 R HA 0.457 4.797 4.340 -0.001 0.000 0.258 516 R C 1.067 177.374 176.300 0.011 0.000 1.066 516 R CA -0.128 55.977 56.100 0.007 0.000 1.045 516 R CB 1.416 31.724 30.300 0.013 0.000 1.178 516 R HN 0.070 nan 8.270 nan 0.000 0.499 517 V N -3.197 116.722 119.914 0.009 0.000 3.337 517 V HA 0.305 4.424 4.120 -0.001 0.000 0.307 517 V C -0.331 175.766 176.094 0.005 0.000 1.505 517 V CA -0.220 62.085 62.300 0.007 0.000 1.072 517 V CB 1.106 32.932 31.823 0.004 0.000 0.929 517 V HN 0.564 nan 8.190 nan 0.000 0.455 518 T N 4.461 119.019 114.554 0.008 0.000 2.791 518 T HA 0.654 5.004 4.350 -0.001 0.000 0.288 518 T C -0.023 174.686 174.700 0.015 0.000 0.999 518 T CA -0.188 61.915 62.100 0.005 0.000 0.952 518 T CB 1.651 70.521 68.868 0.004 0.000 0.938 518 T HN 0.553 nan 8.240 nan 0.000 0.444 519 I N 1.633 122.213 120.570 0.017 0.000 2.648 519 I HA 0.510 4.679 4.170 -0.001 0.000 0.284 519 I C -0.209 175.935 176.117 0.044 0.000 1.153 519 I CA -0.225 61.100 61.300 0.042 0.000 1.426 519 I CB 0.341 38.382 38.000 0.068 0.000 1.381 519 I HN 0.493 nan 8.210 nan 0.000 0.571 520 M N 5.180 124.810 119.600 0.050 0.000 2.755 520 M HA 0.422 4.902 4.480 -0.001 0.000 0.298 520 M C -1.966 174.365 176.300 0.051 0.000 1.251 520 M CA -1.545 53.782 55.300 0.044 0.000 0.817 520 M CB 1.843 34.462 32.600 0.033 0.000 1.760 520 M HN 0.242 nan 8.290 nan 0.000 0.473 521 P HA -0.219 nan 4.420 nan 0.000 0.215 521 P C 0.727 178.046 177.300 0.032 0.000 1.157 521 P CA 1.822 64.945 63.100 0.039 0.000 0.874 521 P CB -0.120 31.599 31.700 0.032 0.000 0.790 522 K N -0.815 119.603 120.400 0.030 0.000 2.113 522 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 522 K C 1.540 178.158 176.600 0.029 0.000 1.047 522 K CA 1.895 58.198 56.287 0.027 0.000 0.928 522 K CB -0.979 31.538 32.500 0.027 0.000 0.716 522 K HN 0.119 nan 8.250 nan 0.000 0.446 523 D N 1.243 121.665 120.400 0.036 0.000 2.117 523 D HA -0.082 4.557 4.640 -0.001 0.000 0.198 523 D C 2.089 178.404 176.300 0.024 0.000 0.982 523 D CA 1.163 55.186 54.000 0.037 0.000 0.828 523 D CB -0.091 40.740 40.800 0.051 0.000 0.967 523 D HN 0.300 nan 8.370 nan 0.000 0.464 524 I N 0.861 121.445 120.570 0.024 0.000 2.252 524 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 524 I C 2.509 178.621 176.117 -0.009 0.000 1.102 524 I CA 0.913 62.209 61.300 -0.007 0.000 1.385 524 I CB -0.158 37.834 38.000 -0.012 0.000 1.064 524 I HN -0.037 nan 8.210 nan 0.000 0.414 525 Q N 0.348 120.151 119.800 0.006 0.000 2.002 525 Q HA -0.271 4.068 4.340 -0.001 0.000 0.204 525 Q C 2.277 178.280 176.000 0.005 0.000 0.988 525 Q CA 1.856 57.663 55.803 0.007 0.000 0.843 525 Q CB -0.343 28.403 28.738 0.013 0.000 0.908 525 Q HN 0.347 nan 8.270 nan 0.000 0.420 526 L N 0.674 121.901 121.223 0.007 0.000 1.990 526 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 526 L C 2.152 179.018 176.870 -0.007 0.000 1.072 526 L CA 2.302 57.144 54.840 0.003 0.000 0.755 526 L CB -0.949 41.115 42.059 0.008 0.000 0.889 526 L HN 0.206 nan 8.230 nan 0.000 0.432 527 A N -0.345 122.468 122.820 -0.012 0.000 1.859 527 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 527 A C 2.446 180.020 177.584 -0.017 0.000 1.198 527 A CA 2.244 54.267 52.037 -0.022 0.000 0.629 527 A CB -0.762 18.217 19.000 -0.034 0.000 0.830 527 A HN 0.530 nan 8.150 nan 0.000 0.446 528 R N -1.260 119.233 120.500 -0.013 0.000 2.105 528 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 528 R C 2.564 178.869 176.300 0.009 0.000 1.135 528 R CA 1.514 57.617 56.100 0.006 0.000 0.967 528 R CB -0.313 29.996 30.300 0.015 0.000 0.861 528 R HN 0.549 nan 8.270 nan 0.000 0.442 529 R N 0.868 121.371 120.500 0.004 0.000 2.070 529 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 529 R C 2.239 178.540 176.300 0.000 0.000 1.138 529 R CA 1.480 57.582 56.100 0.004 0.000 0.936 529 R CB -0.295 30.006 30.300 0.003 0.000 0.839 529 R HN 0.163 nan 8.270 nan 0.000 0.429 530 I N 0.491 121.058 120.570 -0.006 0.000 2.530 530 I HA -0.263 3.907 4.170 -0.001 0.000 0.257 530 I C 2.255 178.369 176.117 -0.006 0.000 1.179 530 I CA 1.147 62.441 61.300 -0.011 0.000 1.440 530 I CB -0.194 37.793 38.000 -0.022 0.000 1.087 530 I HN 0.195 nan 8.210 nan 0.000 0.440 531 R N 0.548 121.048 120.500 0.000 0.000 2.236 531 R HA 0.032 4.371 4.340 -0.001 0.000 0.208 531 R C 1.495 177.802 176.300 0.012 0.000 1.036 531 R CA 0.776 56.882 56.100 0.009 0.000 1.001 531 R CB 0.037 30.349 30.300 0.021 0.000 0.896 531 R HN 0.491 nan 8.270 nan 0.000 0.464 532 G N 0.642 109.447 108.800 0.009 0.000 2.132 532 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.234 532 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.234 532 G C 0.444 175.351 174.900 0.011 0.000 0.989 532 G CA 0.370 45.474 45.100 0.008 0.000 0.676 532 G HN 0.415 nan 8.290 nan 0.000 0.522 533 E N -0.859 119.352 120.200 0.019 0.000 2.216 533 E HA 0.176 4.525 4.350 -0.001 0.000 0.192 533 E C 1.853 178.462 176.600 0.016 0.000 0.973 533 E CA 0.104 56.517 56.400 0.022 0.000 0.851 533 E CB 0.430 30.159 29.700 0.049 0.000 0.804 533 E HN 0.510 nan 8.360 nan 0.000 0.477 534 R N -0.437 120.072 120.500 0.015 0.000 2.867 534 R HA 0.733 5.072 4.340 -0.001 0.000 0.227 534 R C -0.946 175.359 176.300 0.008 0.000 1.372 534 R CA -0.189 55.918 56.100 0.012 0.000 1.083 534 R CB 1.630 31.938 30.300 0.013 0.000 1.596 534 R HN 0.035 nan 8.270 nan 0.000 0.522 535 A N 0.000 122.824 122.820 0.007 0.000 2.254 535 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 535 A CA 0.000 52.040 52.037 0.006 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