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 2no2_1_A DATA FIRST_RESID 480 DATA SEQUENCE GSHADLLRKN AEVTKQVSMA RQAQVDLERE KKELEDSLER ISDQGQRKTQ DATA SEQUENCE EQLEVLESLK QELATSQREL QVLQGSLETS AQSEANWAAE FAELEKERDS DATA SEQUENCE LV 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 480 G HA2 0.000 nan 3.960 nan 0.000 0.244 480 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 480 G C 0.000 174.931 174.900 0.052 0.000 0.946 480 G CA 0.000 45.124 45.100 0.041 0.000 0.502 481 S N -0.816 114.915 115.700 0.050 0.000 2.399 481 S HA -0.095 4.376 4.470 0.002 0.000 0.231 481 S C 1.849 176.485 174.600 0.060 0.000 1.022 481 S CA 1.541 59.762 58.200 0.035 0.000 0.983 481 S CB -0.341 62.865 63.200 0.010 0.000 0.803 481 S HN 0.573 nan 8.310 nan 0.000 0.480 482 H N 1.691 120.761 119.070 0.000 0.000 2.333 482 H HA 0.138 4.695 4.556 0.002 0.000 0.302 482 H C 2.344 177.672 175.328 0.000 0.000 1.075 482 H CA 1.487 57.535 56.048 0.000 0.000 1.348 482 H CB -0.634 29.128 29.762 0.000 0.000 1.393 482 H HN 0.357 nan 8.280 nan 0.000 0.509 483 A N 1.029 123.945 122.820 0.160 0.000 1.883 483 A HA -0.185 4.137 4.320 0.002 0.000 0.217 483 A C 2.234 179.859 177.584 0.070 0.000 1.186 483 A CA 1.902 53.987 52.037 0.079 0.000 0.624 483 A CB -0.439 18.584 19.000 0.038 0.000 0.822 483 A HN 0.431 nan 8.150 nan 0.000 0.444 484 D N -0.230 120.204 120.400 0.057 0.000 2.104 484 D HA -0.135 4.506 4.640 0.002 0.000 0.194 484 D C 1.855 178.176 176.300 0.035 0.000 0.994 484 D CA 1.206 55.228 54.000 0.036 0.000 0.830 484 D CB -0.431 40.384 40.800 0.024 0.000 0.959 484 D HN 0.272 nan 8.370 nan 0.000 0.452 485 L N 0.707 121.952 121.223 0.036 0.000 2.012 485 L HA -0.130 4.211 4.340 0.002 0.000 0.210 485 L C 2.591 179.485 176.870 0.040 0.000 1.073 485 L CA 1.074 55.925 54.840 0.019 0.000 0.748 485 L CB -0.761 41.286 42.059 -0.020 0.000 0.891 485 L HN 0.061 nan 8.230 nan 0.000 0.431 486 L N -1.233 120.040 121.223 0.084 0.000 2.046 486 L HA -0.245 4.096 4.340 0.002 0.000 0.208 486 L C 2.799 179.696 176.870 0.045 0.000 1.077 486 L CA 1.279 56.167 54.840 0.081 0.000 0.747 486 L CB -0.364 41.761 42.059 0.111 0.000 0.896 486 L HN 0.279 nan 8.230 nan 0.000 0.432 487 R N 0.335 120.858 120.500 0.038 0.000 2.062 487 R HA -0.186 4.155 4.340 0.002 0.000 0.229 487 R C 2.379 178.690 176.300 0.018 0.000 1.128 487 R CA 1.463 57.578 56.100 0.024 0.000 0.960 487 R CB -0.051 30.261 30.300 0.020 0.000 0.855 487 R HN 0.146 nan 8.270 nan 0.000 0.432 488 K N 0.504 120.915 120.400 0.018 0.000 2.044 488 K HA -0.211 4.110 4.320 0.002 0.000 0.210 488 K C 2.037 178.644 176.600 0.011 0.000 1.049 488 K CA 1.914 58.208 56.287 0.012 0.000 0.927 488 K CB -0.286 32.220 32.500 0.009 0.000 0.713 488 K HN 0.253 nan 8.250 nan 0.000 0.443 489 N N 0.169 118.877 118.700 0.013 0.000 2.223 489 N HA -0.164 4.578 4.740 0.002 0.000 0.185 489 N C 1.606 177.123 175.510 0.012 0.000 1.016 489 N CA 1.204 54.261 53.050 0.011 0.000 0.863 489 N CB -0.012 38.483 38.487 0.014 0.000 0.983 489 N HN 0.253 nan 8.380 nan 0.000 0.429 490 A N 0.779 123.607 122.820 0.014 0.000 1.933 490 A HA -0.160 4.161 4.320 0.002 0.000 0.218 490 A C 2.083 179.672 177.584 0.008 0.000 1.175 490 A CA 1.578 53.622 52.037 0.011 0.000 0.628 490 A CB -0.534 18.473 19.000 0.012 0.000 0.814 490 A HN 0.454 nan 8.150 nan 0.000 0.444 491 E N 0.044 120.248 120.200 0.008 0.000 2.047 491 E HA -0.102 4.249 4.350 0.002 0.000 0.191 491 E C 1.781 178.384 176.600 0.005 0.000 0.987 491 E CA 1.553 57.956 56.400 0.006 0.000 0.799 491 E CB -0.498 29.205 29.700 0.006 0.000 0.752 491 E HN 0.206 nan 8.360 nan 0.000 0.449 492 V N 0.626 120.543 119.914 0.005 0.000 2.392 492 V HA -0.296 3.826 4.120 0.002 0.000 0.249 492 V C 2.281 178.377 176.094 0.004 0.000 1.059 492 V CA 2.217 64.519 62.300 0.004 0.000 1.051 492 V CB -0.885 30.939 31.823 0.003 0.000 0.658 492 V HN 0.378 nan 8.190 nan 0.000 0.455 493 T N -0.880 113.676 114.554 0.005 0.000 2.777 493 T HA -0.150 4.201 4.350 0.002 0.000 0.266 493 T C 2.055 176.757 174.700 0.004 0.000 1.040 493 T CA 1.027 63.129 62.100 0.004 0.000 1.141 493 T CB -0.184 68.687 68.868 0.005 0.000 0.868 493 T HN 0.272 nan 8.240 nan 0.000 0.444 494 K N 1.375 121.777 120.400 0.004 0.000 2.057 494 K HA -0.020 4.302 4.320 0.002 0.000 0.207 494 K C 2.481 179.082 176.600 0.003 0.000 1.049 494 K CA 1.241 57.530 56.287 0.003 0.000 0.931 494 K CB -0.333 32.169 32.500 0.003 0.000 0.714 494 K HN 0.524 nan 8.250 nan 0.000 0.440 495 Q N 0.246 120.048 119.800 0.003 0.000 2.079 495 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 495 Q C 2.186 178.187 176.000 0.002 0.000 0.974 495 Q CA 1.182 56.986 55.803 0.002 0.000 0.840 495 Q CB -0.213 28.526 28.738 0.002 0.000 0.898 495 Q HN 0.020 nan 8.270 nan 0.000 0.430 496 V N 0.778 120.693 119.914 0.002 0.000 2.282 496 V HA -0.305 3.816 4.120 0.002 0.000 0.249 496 V C 2.415 178.510 176.094 0.002 0.000 1.057 496 V CA 2.067 64.368 62.300 0.002 0.000 1.032 496 V CB -0.762 31.062 31.823 0.002 0.000 0.645 496 V HN 0.369 nan 8.190 nan 0.000 0.447 497 S N -0.836 114.865 115.700 0.002 0.000 2.359 497 S HA -0.253 4.218 4.470 0.002 0.000 0.224 497 S C 2.007 176.607 174.600 0.002 0.000 1.035 497 S CA 2.223 60.424 58.200 0.002 0.000 1.018 497 S CB -0.313 62.889 63.200 0.002 0.000 0.876 497 S HN 0.516 nan 8.310 nan 0.000 0.448 498 M N 0.764 120.365 119.600 0.002 0.000 2.117 498 M HA -0.091 4.390 4.480 0.002 0.000 0.262 498 M C 2.453 178.754 176.300 0.001 0.000 1.065 498 M CA 1.562 56.863 55.300 0.001 0.000 1.114 498 M CB -0.561 32.040 32.600 0.001 0.000 1.361 498 M HN 0.478 nan 8.290 nan 0.000 0.408 499 A N 0.195 123.016 122.820 0.001 0.000 1.898 499 A HA -0.174 4.147 4.320 0.002 0.000 0.216 499 A C 2.146 179.730 177.584 0.001 0.000 1.181 499 A CA 1.750 53.788 52.037 0.001 0.000 0.620 499 A CB -0.665 18.335 19.000 0.001 0.000 0.819 499 A HN 0.431 nan 8.150 nan 0.000 0.442 500 R N -1.036 119.464 120.500 0.001 0.000 2.152 500 R HA -0.168 4.173 4.340 0.002 0.000 0.232 500 R C 2.277 178.577 176.300 0.001 0.000 1.117 500 R CA 1.650 57.751 56.100 0.001 0.000 0.981 500 R CB -0.152 30.149 30.300 0.001 0.000 0.870 500 R HN 0.549 nan 8.270 nan 0.000 0.451 501 Q N -0.121 119.680 119.800 0.001 0.000 2.096 501 Q HA 0.053 4.394 4.340 0.002 0.000 0.197 501 Q C 1.816 177.817 176.000 0.001 0.000 0.964 501 Q CA 1.888 57.691 55.803 0.001 0.000 0.838 501 Q CB -0.263 28.475 28.738 0.001 0.000 0.906 501 Q HN 0.356 nan 8.270 nan 0.000 0.444 502 A N 0.115 122.935 122.820 0.001 0.000 1.908 502 A HA -0.287 4.034 4.320 0.002 0.000 0.218 502 A C 2.071 179.656 177.584 0.001 0.000 1.181 502 A CA 1.831 53.868 52.037 0.001 0.000 0.627 502 A CB -0.746 18.254 19.000 0.001 0.000 0.818 502 A HN 0.505 nan 8.150 nan 0.000 0.445 503 Q N -0.356 119.445 119.800 0.001 0.000 1.985 503 Q HA -0.165 4.176 4.340 0.002 0.000 0.207 503 Q C 2.035 178.035 176.000 0.001 0.000 0.996 503 Q CA 2.589 58.392 55.803 0.001 0.000 0.851 503 Q CB -0.557 28.181 28.738 0.001 0.000 0.921 503 Q HN 0.373 nan 8.270 nan 0.000 0.418 504 V N 1.314 121.229 119.914 0.001 0.000 2.252 504 V HA -0.325 3.796 4.120 0.002 0.000 0.249 504 V C 1.866 177.961 176.094 0.001 0.000 1.056 504 V CA 2.288 64.589 62.300 0.001 0.000 1.022 504 V CB -0.745 31.078 31.823 0.001 0.000 0.641 504 V HN 0.479 nan 8.190 nan 0.000 0.445 505 D N -0.331 120.069 120.400 0.001 0.000 2.117 505 D HA -0.132 4.509 4.640 0.002 0.000 0.197 505 D C 2.082 178.383 176.300 0.000 0.000 0.987 505 D CA 1.100 55.101 54.000 0.001 0.000 0.829 505 D CB -0.133 40.668 40.800 0.001 0.000 0.961 505 D HN 0.222 nan 8.370 nan 0.000 0.460 506 L N 1.370 122.593 121.223 0.000 0.000 2.005 506 L HA -0.118 4.223 4.340 0.002 0.000 0.207 506 L C 2.262 179.132 176.870 0.000 0.000 1.072 506 L CA 1.474 56.315 54.840 0.000 0.000 0.744 506 L CB -1.108 40.951 42.059 0.000 0.000 0.895 506 L HN 0.017 nan 8.230 nan 0.000 0.433 507 E N -1.172 119.028 120.200 0.000 0.000 2.219 507 E HA -0.246 4.105 4.350 0.002 0.000 0.198 507 E C 2.280 178.881 176.600 0.000 0.000 0.998 507 E CA 0.704 57.104 56.400 0.000 0.000 0.818 507 E CB -0.006 29.694 29.700 0.000 0.000 0.741 507 E HN 0.201 nan 8.360 nan 0.000 0.477 508 R N 1.309 121.809 120.500 0.000 0.000 2.090 508 R HA -0.089 4.252 4.340 0.002 0.000 0.219 508 R C 1.914 178.214 176.300 0.000 0.000 1.100 508 R CA 1.379 57.480 56.100 0.000 0.000 0.991 508 R CB -0.110 30.190 30.300 0.000 0.000 0.893 508 R HN 0.205 nan 8.270 nan 0.000 0.443 509 E N 0.689 120.889 120.200 0.000 0.000 2.204 509 E HA -0.193 4.158 4.350 0.002 0.000 0.195 509 E C 1.776 178.376 176.600 0.000 0.000 0.990 509 E CA 1.151 57.551 56.400 0.000 0.000 0.821 509 E CB 0.046 29.746 29.700 0.000 0.000 0.750 509 E HN 0.193 nan 8.360 nan 0.000 0.477 510 K N 0.763 121.164 120.400 0.000 0.000 2.296 510 K HA -0.101 4.220 4.320 0.002 0.000 0.200 510 K C 2.146 178.746 176.600 0.000 0.000 1.048 510 K CA 0.732 57.019 56.287 0.000 0.000 0.966 510 K CB 0.072 32.572 32.500 0.000 0.000 0.754 510 K HN -0.045 nan 8.250 nan 0.000 0.466 511 K N 1.278 121.678 120.400 0.000 0.000 2.148 511 K HA -0.155 4.166 4.320 0.002 0.000 0.204 511 K C 1.594 178.194 176.600 0.000 0.000 1.050 511 K CA 1.653 57.940 56.287 0.000 0.000 0.942 511 K CB 0.115 32.615 32.500 0.000 0.000 0.724 511 K HN 0.349 nan 8.250 nan 0.000 0.446 512 E N 0.213 120.413 120.200 0.000 0.000 2.299 512 E HA -0.109 4.243 4.350 0.002 0.000 0.193 512 E C 2.041 178.642 176.600 0.000 0.000 0.998 512 E CA 0.288 56.688 56.400 0.000 0.000 0.851 512 E CB -0.181 29.520 29.700 0.000 0.000 0.795 512 E HN 0.246 nan 8.360 nan 0.000 0.492 513 L N 0.869 122.092 121.223 0.000 0.000 2.072 513 L HA -0.111 4.230 4.340 0.002 0.000 0.205 513 L C 2.529 179.399 176.870 0.000 0.000 1.079 513 L CA 1.276 56.116 54.840 0.000 0.000 0.752 513 L CB -0.181 41.878 42.059 0.000 0.000 0.906 513 L HN 0.091 nan 8.230 nan 0.000 0.436 514 E N 0.291 120.491 120.200 0.000 0.000 2.070 514 E HA -0.241 4.110 4.350 0.002 0.000 0.197 514 E C 1.803 178.403 176.600 0.000 0.000 1.004 514 E CA 1.666 58.066 56.400 0.000 0.000 0.805 514 E CB -0.011 29.689 29.700 0.000 0.000 0.744 514 E HN 0.381 nan 8.360 nan 0.000 0.451 515 D N -0.696 119.704 120.400 0.000 0.000 2.084 515 D HA -0.094 4.547 4.640 0.002 0.000 0.196 515 D C 2.107 178.407 176.300 0.000 0.000 0.985 515 D CA 1.282 55.282 54.000 0.000 0.000 0.826 515 D CB -0.497 40.303 40.800 0.000 0.000 0.978 515 D HN 0.052 nan 8.370 nan 0.000 0.456 516 S N 0.769 116.469 115.700 0.000 0.000 2.374 516 S HA -0.146 4.325 4.470 0.002 0.000 0.227 516 S C 1.903 176.503 174.600 0.000 0.000 1.037 516 S CA 0.551 58.751 58.200 0.000 0.000 1.024 516 S CB -0.240 62.961 63.200 0.000 0.000 0.861 516 S HN 0.125 nan 8.310 nan 0.000 0.456 517 L N 1.719 122.942 121.223 0.000 0.000 2.017 517 L HA -0.030 4.311 4.340 0.002 0.000 0.208 517 L C 2.442 179.312 176.870 0.000 0.000 1.073 517 L CA 1.722 56.562 54.840 0.000 0.000 0.745 517 L CB -1.260 40.799 42.059 0.000 0.000 0.894 517 L HN 0.383 nan 8.230 nan 0.000 0.432 518 E N -0.970 119.230 120.200 0.000 0.000 2.209 518 E HA -0.223 4.128 4.350 0.002 0.000 0.196 518 E C 2.217 178.818 176.600 0.000 0.000 0.993 518 E CA 0.950 57.351 56.400 0.000 0.000 0.819 518 E CB 0.186 29.886 29.700 0.000 0.000 0.745 518 E HN 0.433 nan 8.360 nan 0.000 0.477 519 R N 0.141 120.641 120.500 0.000 0.000 2.052 519 R HA 0.058 4.399 4.340 0.002 0.000 0.224 519 R C 2.609 178.909 176.300 0.000 0.000 1.149 519 R CA 0.941 57.041 56.100 0.000 0.000 0.962 519 R CB -0.498 29.803 30.300 0.000 0.000 0.856 519 R HN 0.227 nan 8.270 nan 0.000 0.433 520 I N 1.116 121.686 120.570 0.000 0.000 2.623 520 I HA -0.298 3.873 4.170 0.002 0.000 0.261 520 I C 2.163 178.280 176.117 0.000 0.000 1.204 520 I CA 1.184 62.484 61.300 0.000 0.000 1.444 520 I CB 0.050 38.050 38.000 0.000 0.000 1.094 520 I HN 0.157 nan 8.210 nan 0.000 0.451 521 S N -0.076 115.624 115.700 0.000 0.000 2.371 521 S HA -0.175 4.296 4.470 0.002 0.000 0.219 521 S C 1.889 176.489 174.600 0.000 0.000 1.040 521 S CA 0.985 59.185 58.200 0.000 0.000 0.958 521 S CB -0.270 62.931 63.200 0.000 0.000 0.860 521 S HN 0.514 nan 8.310 nan 0.000 0.487 522 D N 0.599 120.999 120.400 0.000 0.000 2.133 522 D HA -0.135 4.507 4.640 0.002 0.000 0.195 522 D C 1.904 178.204 176.300 0.000 0.000 0.997 522 D CA 1.169 55.169 54.000 0.000 0.000 0.840 522 D CB -0.045 40.756 40.800 0.000 0.000 0.947 522 D HN 0.392 nan 8.370 nan 0.000 0.452 523 Q N -0.213 119.587 119.800 0.000 0.000 2.079 523 Q HA -0.040 4.301 4.340 0.002 0.000 0.200 523 Q C 2.331 178.331 176.000 0.000 0.000 0.974 523 Q CA 1.225 57.028 55.803 0.000 0.000 0.840 523 Q CB -0.813 27.925 28.738 0.000 0.000 0.898 523 Q HN 0.357 nan 8.270 nan 0.000 0.430 524 G N 0.705 109.505 108.800 0.000 0.000 2.448 524 G HA2 -0.298 3.663 3.960 0.002 0.000 0.219 524 G HA3 -0.298 3.663 3.960 0.002 0.000 0.219 524 G C 1.400 176.300 174.900 0.000 0.000 1.127 524 G CA 0.836 45.937 45.100 0.000 0.000 0.766 524 G HN 0.370 nan 8.290 nan 0.000 0.552 525 Q N 0.355 120.155 119.800 0.000 0.000 2.331 525 Q HA 0.036 4.377 4.340 0.002 0.000 0.203 525 Q C 2.505 178.505 176.000 0.000 0.000 0.944 525 Q CA 0.901 56.704 55.803 0.000 0.000 0.892 525 Q CB -0.039 28.699 28.738 0.000 0.000 0.983 525 Q HN 0.636 nan 8.270 nan 0.000 0.482 526 R N -0.682 119.818 120.500 0.000 0.000 2.173 526 R HA 0.047 4.388 4.340 0.002 0.000 0.208 526 R C 1.664 177.964 176.300 0.000 0.000 1.035 526 R CA 0.711 56.811 56.100 0.000 0.000 1.004 526 R CB -0.064 30.237 30.300 0.000 0.000 0.917 526 R HN 0.006 nan 8.270 nan 0.000 0.462 527 K N 0.555 120.955 120.400 0.000 0.000 2.097 527 K HA -0.018 4.303 4.320 0.002 0.000 0.205 527 K C 1.788 178.388 176.600 0.000 0.000 1.050 527 K CA 1.798 58.085 56.287 0.000 0.000 0.938 527 K CB -0.027 32.473 32.500 0.000 0.000 0.718 527 K HN 0.175 nan 8.250 nan 0.000 0.442 528 T N 1.323 115.877 114.554 0.000 0.000 2.833 528 T HA -0.129 4.222 4.350 0.002 0.000 0.269 528 T C 1.804 176.504 174.700 0.000 0.000 1.054 528 T CA 1.061 63.161 62.100 0.000 0.000 1.135 528 T CB 0.014 68.882 68.868 0.000 0.000 0.869 528 T HN 0.152 nan 8.240 nan 0.000 0.466 529 Q N 1.114 120.914 119.800 0.000 0.000 1.969 529 Q HA -0.045 4.296 4.340 0.002 0.000 0.198 529 Q C 2.379 178.379 176.000 0.000 0.000 0.978 529 Q CA 1.402 57.205 55.803 0.000 0.000 0.830 529 Q CB -0.467 28.272 28.738 0.000 0.000 0.896 529 Q HN 0.647 nan 8.270 nan 0.000 0.431 530 E N 0.526 120.726 120.200 0.000 0.000 2.108 530 E HA -0.301 4.050 4.350 0.002 0.000 0.203 530 E C 2.001 178.602 176.600 0.000 0.000 1.022 530 E CA 1.606 58.006 56.400 0.000 0.000 0.823 530 E CB -0.115 29.585 29.700 0.000 0.000 0.744 530 E HN 0.176 nan 8.360 nan 0.000 0.456 531 Q N 1.072 120.872 119.800 0.000 0.000 2.030 531 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 531 Q C 2.154 178.154 176.000 0.000 0.000 0.986 531 Q CA 1.551 57.354 55.803 0.000 0.000 0.843 531 Q CB -0.429 28.310 28.738 0.000 0.000 0.904 531 Q HN 0.348 nan 8.270 nan 0.000 0.420 532 L N 0.222 121.445 121.223 0.000 0.000 2.081 532 L HA -0.214 4.127 4.340 0.002 0.000 0.212 532 L C 2.261 179.131 176.870 0.000 0.000 1.080 532 L CA 1.723 56.563 54.840 0.000 0.000 0.754 532 L CB -0.468 41.591 42.059 0.000 0.000 0.893 532 L HN 0.330 nan 8.230 nan 0.000 0.433 533 E N -0.675 119.525 120.200 0.000 0.000 2.216 533 E HA -0.113 4.238 4.350 0.002 0.000 0.192 533 E C 2.256 178.856 176.600 0.000 0.000 0.988 533 E CA 0.713 57.114 56.400 0.000 0.000 0.834 533 E CB 0.126 29.826 29.700 0.000 0.000 0.772 533 E HN 0.303 nan 8.360 nan 0.000 0.479 534 V N 1.513 121.427 119.914 0.000 0.000 2.407 534 V HA -0.195 3.926 4.120 0.002 0.000 0.245 534 V C 2.279 178.373 176.094 0.000 0.000 1.041 534 V CA 1.174 63.474 62.300 0.000 0.000 1.040 534 V CB -0.282 31.541 31.823 0.000 0.000 0.671 534 V HN 0.256 nan 8.190 nan 0.000 0.455 535 L N 0.147 121.370 121.223 0.000 0.000 2.046 535 L HA -0.172 4.170 4.340 0.002 0.000 0.208 535 L C 2.539 179.410 176.870 0.001 0.000 1.077 535 L CA 2.054 56.894 54.840 0.000 0.000 0.747 535 L CB -0.223 41.837 42.059 0.000 0.000 0.896 535 L HN 0.365 nan 8.230 nan 0.000 0.432 536 E N -0.292 119.908 120.200 0.001 0.000 2.028 536 E HA -0.234 4.118 4.350 0.002 0.000 0.191 536 E C 2.314 178.915 176.600 0.001 0.000 0.988 536 E CA 1.719 58.120 56.400 0.001 0.000 0.799 536 E CB -0.445 29.256 29.700 0.001 0.000 0.755 536 E HN 0.494 nan 8.360 nan 0.000 0.447 537 S N -0.783 114.918 115.700 0.001 0.000 2.359 537 S HA -0.154 4.317 4.470 0.002 0.000 0.224 537 S C 1.905 176.506 174.600 0.001 0.000 1.035 537 S CA 1.263 59.464 58.200 0.001 0.000 1.018 537 S CB -0.519 62.681 63.200 0.001 0.000 0.876 537 S HN 0.311 nan 8.310 nan 0.000 0.448 538 L N 1.821 123.044 121.223 0.001 0.000 2.013 538 L HA -0.105 4.236 4.340 0.002 0.000 0.212 538 L C 2.319 179.190 176.870 0.001 0.000 1.073 538 L CA 2.012 56.853 54.840 0.001 0.000 0.753 538 L CB -0.867 41.192 42.059 0.001 0.000 0.890 538 L HN 0.312 nan 8.230 nan 0.000 0.432 539 K N -1.452 118.949 120.400 0.001 0.000 2.026 539 K HA -0.239 4.082 4.320 0.002 0.000 0.208 539 K C 2.146 178.746 176.600 0.001 0.000 1.048 539 K CA 1.543 57.831 56.287 0.001 0.000 0.929 539 K CB -0.257 32.243 32.500 0.001 0.000 0.713 539 K HN 0.222 nan 8.250 nan 0.000 0.439 540 Q N 1.260 121.060 119.800 0.001 0.000 2.077 540 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 540 Q C 1.759 177.760 176.000 0.001 0.000 0.989 540 Q CA 1.810 57.613 55.803 0.001 0.000 0.853 540 Q CB -0.049 28.689 28.738 0.001 0.000 0.907 540 Q HN 0.318 nan 8.270 nan 0.000 0.418 541 E N -0.641 119.559 120.200 0.001 0.000 2.058 541 E HA -0.208 4.143 4.350 0.002 0.000 0.194 541 E C 1.842 178.443 176.600 0.001 0.000 0.997 541 E CA 1.137 57.538 56.400 0.001 0.000 0.801 541 E CB -0.264 29.437 29.700 0.001 0.000 0.746 541 E HN 0.212 nan 8.360 nan 0.000 0.450 542 L N 1.124 122.348 121.223 0.001 0.000 2.012 542 L HA -0.152 4.189 4.340 0.002 0.000 0.210 542 L C 2.197 179.068 176.870 0.001 0.000 1.073 542 L CA 2.161 57.002 54.840 0.001 0.000 0.748 542 L CB -0.859 41.200 42.059 0.001 0.000 0.891 542 L HN 0.059 nan 8.230 nan 0.000 0.431 543 A N -1.656 121.165 122.820 0.001 0.000 1.908 543 A HA -0.219 4.102 4.320 0.002 0.000 0.218 543 A C 2.263 179.848 177.584 0.001 0.000 1.181 543 A CA 2.395 54.432 52.037 0.001 0.000 0.627 543 A CB -1.231 17.770 19.000 0.001 0.000 0.818 543 A HN 0.530 nan 8.150 nan 0.000 0.445 544 T N -0.702 113.853 114.554 0.001 0.000 2.674 544 T HA -0.136 4.215 4.350 0.002 0.000 0.265 544 T C 2.273 176.974 174.700 0.002 0.000 1.039 544 T CA 1.689 63.790 62.100 0.002 0.000 1.150 544 T CB -0.418 68.451 68.868 0.002 0.000 0.864 544 T HN 0.509 nan 8.240 nan 0.000 0.427 545 S N 0.341 116.042 115.700 0.002 0.000 2.387 545 S HA -0.195 4.276 4.470 0.002 0.000 0.230 545 S C 2.188 176.790 174.600 0.002 0.000 1.035 545 S CA 1.169 59.370 58.200 0.002 0.000 1.014 545 S CB -0.350 62.851 63.200 0.001 0.000 0.836 545 S HN 0.327 nan 8.310 nan 0.000 0.466 546 Q N 0.857 120.658 119.800 0.002 0.000 2.020 546 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 546 Q C 2.414 178.415 176.000 0.002 0.000 0.982 546 Q CA 1.410 57.214 55.803 0.002 0.000 0.838 546 Q CB -0.547 28.192 28.738 0.002 0.000 0.899 546 Q HN 0.576 nan 8.270 nan 0.000 0.423 547 R N 0.614 121.115 120.500 0.002 0.000 2.083 547 R HA -0.159 4.182 4.340 0.002 0.000 0.237 547 R C 2.278 178.580 176.300 0.003 0.000 1.137 547 R CA 1.538 57.639 56.100 0.002 0.000 0.951 547 R CB -0.193 30.108 30.300 0.002 0.000 0.851 547 R HN 0.413 nan 8.270 nan 0.000 0.434 548 E N 0.619 120.820 120.200 0.003 0.000 2.058 548 E HA -0.194 4.158 4.350 0.002 0.000 0.194 548 E C 2.099 178.701 176.600 0.003 0.000 0.997 548 E CA 1.022 57.424 56.400 0.003 0.000 0.801 548 E CB -0.136 29.565 29.700 0.003 0.000 0.746 548 E HN 0.275 nan 8.360 nan 0.000 0.450 549 L N 0.837 122.061 121.223 0.003 0.000 2.079 549 L HA -0.270 4.071 4.340 0.002 0.000 0.210 549 L C 2.760 179.632 176.870 0.003 0.000 1.081 549 L CA 1.321 56.163 54.840 0.003 0.000 0.752 549 L CB -0.245 41.816 42.059 0.003 0.000 0.896 549 L HN 0.250 nan 8.230 nan 0.000 0.433 550 Q N -0.639 119.163 119.800 0.003 0.000 2.119 550 Q HA -0.170 4.172 4.340 0.002 0.000 0.201 550 Q C 2.165 178.168 176.000 0.004 0.000 0.972 550 Q CA 1.392 57.197 55.803 0.003 0.000 0.847 550 Q CB 0.189 28.929 28.738 0.003 0.000 0.903 550 Q HN 0.359 nan 8.270 nan 0.000 0.433 551 V N 0.907 120.824 119.914 0.004 0.000 2.358 551 V HA -0.253 3.868 4.120 0.002 0.000 0.246 551 V C 2.257 178.354 176.094 0.006 0.000 1.047 551 V CA 1.303 63.606 62.300 0.005 0.000 1.035 551 V CB -0.428 31.398 31.823 0.005 0.000 0.658 551 V HN 0.419 nan 8.190 nan 0.000 0.452 552 L N -0.650 120.577 121.223 0.006 0.000 2.093 552 L HA -0.222 4.119 4.340 0.002 0.000 0.208 552 L C 2.628 179.503 176.870 0.007 0.000 1.085 552 L CA 1.598 56.442 54.840 0.007 0.000 0.755 552 L CB -0.705 41.358 42.059 0.006 0.000 0.904 552 L HN 0.386 nan 8.230 nan 0.000 0.435 553 Q N -0.145 119.659 119.800 0.006 0.000 2.181 553 Q HA -0.188 4.153 4.340 0.002 0.000 0.205 553 Q C 2.176 178.181 176.000 0.007 0.000 0.980 553 Q CA 1.587 57.394 55.803 0.006 0.000 0.862 553 Q CB -0.207 28.534 28.738 0.005 0.000 0.905 553 Q HN 0.619 nan 8.270 nan 0.000 0.429 554 G N -0.716 108.088 108.800 0.007 0.000 2.396 554 G HA2 -0.173 3.788 3.960 0.002 0.000 0.214 554 G HA3 -0.173 3.788 3.960 0.002 0.000 0.214 554 G C 1.453 176.360 174.900 0.010 0.000 1.166 554 G CA 0.678 45.782 45.100 0.008 0.000 0.793 554 G HN 0.235 nan 8.290 nan 0.000 0.533 555 S N 0.389 116.096 115.700 0.011 0.000 2.382 555 S HA -0.026 4.445 4.470 0.002 0.000 0.228 555 S C 2.188 176.798 174.600 0.017 0.000 1.027 555 S CA 0.457 58.665 58.200 0.014 0.000 0.991 555 S CB -0.208 63.000 63.200 0.014 0.000 0.823 555 S HN 0.149 nan 8.310 nan 0.000 0.469 556 L N 1.706 122.937 121.223 0.014 0.000 2.017 556 L HA -0.078 4.263 4.340 0.002 0.000 0.208 556 L C 2.521 179.402 176.870 0.017 0.000 1.073 556 L CA 1.890 56.739 54.840 0.015 0.000 0.745 556 L CB -1.328 40.738 42.059 0.011 0.000 0.894 556 L HN 0.267 nan 8.230 nan 0.000 0.432 557 E N -0.523 119.686 120.200 0.014 0.000 2.049 557 E HA -0.209 4.142 4.350 0.002 0.000 0.198 557 E C 2.033 178.643 176.600 0.017 0.000 1.007 557 E CA 2.411 58.819 56.400 0.014 0.000 0.809 557 E CB -0.173 29.533 29.700 0.010 0.000 0.749 557 E HN 0.369 nan 8.360 nan 0.000 0.450 558 T N -0.688 113.877 114.554 0.017 0.000 2.701 558 T HA -0.156 4.196 4.350 0.002 0.000 0.263 558 T C 1.992 176.711 174.700 0.031 0.000 1.040 558 T CA 1.426 63.538 62.100 0.020 0.000 1.147 558 T CB -0.650 68.228 68.868 0.017 0.000 0.865 558 T HN 0.186 nan 8.240 nan 0.000 0.426 559 S N 0.850 116.572 115.700 0.037 0.000 2.365 559 S HA -0.184 4.287 4.470 0.002 0.000 0.225 559 S C 2.375 177.010 174.600 0.059 0.000 1.039 559 S CA 1.605 59.837 58.200 0.053 0.000 1.033 559 S CB -0.656 62.571 63.200 0.045 0.000 0.887 559 S HN 0.525 nan 8.310 nan 0.000 0.447 560 A N 0.912 123.757 122.820 0.042 0.000 1.873 560 A HA -0.223 4.098 4.320 0.002 0.000 0.218 560 A C 2.128 179.740 177.584 0.046 0.000 1.193 560 A CA 2.336 54.398 52.037 0.040 0.000 0.629 560 A CB -1.279 17.737 19.000 0.027 0.000 0.826 560 A HN 0.615 nan 8.150 nan 0.000 0.447 561 Q N 0.083 119.904 119.800 0.034 0.000 2.181 561 Q HA -0.149 4.193 4.340 0.002 0.000 0.205 561 Q C 2.195 178.215 176.000 0.034 0.000 0.980 561 Q CA 2.226 58.045 55.803 0.026 0.000 0.862 561 Q CB -0.604 28.142 28.738 0.013 0.000 0.905 561 Q HN 0.588 nan 8.270 nan 0.000 0.429 562 S N -0.567 115.165 115.700 0.053 0.000 2.368 562 S HA -0.129 4.343 4.470 0.002 0.000 0.224 562 S C 1.624 176.331 174.600 0.177 0.000 1.029 562 S CA 1.194 59.437 58.200 0.072 0.000 0.988 562 S CB -0.212 63.055 63.200 0.112 0.000 0.838 562 S HN 0.539 nan 8.310 nan 0.000 0.462 563 E N 0.855 121.176 120.200 0.203 0.000 2.118 563 E HA -0.135 4.216 4.350 0.002 0.000 0.195 563 E C 2.349 179.065 176.600 0.193 0.000 0.992 563 E CA 0.977 57.523 56.400 0.243 0.000 0.804 563 E CB -0.320 29.454 29.700 0.124 0.000 0.741 563 E HN 0.622 nan 8.360 nan 0.000 0.458 564 A N 2.265 125.152 122.820 0.111 0.000 1.865 564 A HA -0.258 4.063 4.320 0.002 0.000 0.217 564 A C 1.894 179.527 177.584 0.082 0.000 1.191 564 A CA 1.778 53.862 52.037 0.078 0.000 0.623 564 A CB -0.613 18.414 19.000 0.044 0.000 0.826 564 A HN 0.162 nan 8.150 nan 0.000 0.444 565 N N -0.883 117.839 118.700 0.035 0.000 2.061 565 N HA -0.225 4.517 4.740 0.002 0.000 0.193 565 N C 1.514 177.031 175.510 0.012 0.000 1.030 565 N CA 1.633 54.663 53.050 -0.033 0.000 0.856 565 N CB -0.706 37.692 38.487 -0.148 0.000 1.023 565 N HN 0.764 nan 8.380 nan 0.000 0.424 566 W N 1.614 122.938 121.300 0.040 0.000 2.318 566 W HA -0.190 4.471 4.660 0.001 0.000 0.313 566 W C 2.627 179.203 176.519 0.095 0.000 1.221 566 W CA 1.673 59.056 57.345 0.063 0.000 1.266 566 W CB -0.496 28.989 29.460 0.041 0.000 1.150 566 W HN 0.102 nan 8.180 nan 0.000 0.496 567 A N 0.357 123.362 122.820 0.308 0.000 1.873 567 A HA -0.202 4.119 4.320 0.002 0.000 0.218 567 A C 2.008 179.721 177.584 0.216 0.000 1.193 567 A CA 2.832 54.989 52.037 0.201 0.000 0.629 567 A CB -1.515 17.549 19.000 0.108 0.000 0.826 567 A HN 0.266 nan 8.150 nan 0.000 0.447 568 A N -0.697 122.211 122.820 0.146 0.000 1.883 568 A HA -0.186 4.135 4.320 0.002 0.000 0.217 568 A C 1.965 179.619 177.584 0.117 0.000 1.186 568 A CA 1.820 53.920 52.037 0.105 0.000 0.624 568 A CB -0.532 18.500 19.000 0.053 0.000 0.822 568 A HN 0.506 nan 8.150 nan 0.000 0.444 569 E N -0.967 119.302 120.200 0.115 0.000 2.058 569 E HA -0.211 4.140 4.350 0.002 0.000 0.194 569 E C 1.794 178.495 176.600 0.168 0.000 0.997 569 E CA 1.330 57.787 56.400 0.094 0.000 0.801 569 E CB -0.550 29.174 29.700 0.040 0.000 0.746 569 E HN 0.685 nan 8.360 nan 0.000 0.450 570 F N 1.444 121.476 119.950 0.136 0.000 2.171 570 F HA -0.183 4.345 4.527 0.001 0.000 0.300 570 F C 2.261 178.103 175.800 0.071 0.000 1.090 570 F CA 1.344 59.417 58.000 0.121 0.000 1.293 570 F CB -0.263 38.816 39.000 0.132 0.000 1.013 570 F HN -0.016 nan 8.300 nan 0.000 0.486 571 A N 0.052 123.049 122.820 0.295 0.000 1.883 571 A HA -0.214 4.108 4.320 0.002 0.000 0.217 571 A C 2.203 179.815 177.584 0.048 0.000 1.186 571 A CA 1.887 54.032 52.037 0.180 0.000 0.624 571 A CB -0.841 18.244 19.000 0.143 0.000 0.822 571 A HN 0.384 nan 8.150 nan 0.000 0.444 572 E N -0.343 119.873 120.200 0.025 0.000 2.085 572 E HA -0.147 4.204 4.350 0.002 0.000 0.194 572 E C 2.035 178.601 176.600 -0.057 0.000 0.994 572 E CA 0.668 57.061 56.400 -0.011 0.000 0.801 572 E CB -0.425 29.270 29.700 -0.008 0.000 0.743 572 E HN 0.438 nan 8.360 nan 0.000 0.453 573 L N 1.176 122.332 121.223 -0.112 0.000 2.046 573 L HA -0.183 4.158 4.340 0.002 0.000 0.208 573 L C 2.379 179.130 176.870 -0.198 0.000 1.077 573 L CA 1.744 56.481 54.840 -0.173 0.000 0.747 573 L CB -0.929 40.970 42.059 -0.266 0.000 0.896 573 L HN 0.247 nan 8.230 nan 0.000 0.432 574 E N -0.003 120.045 120.200 -0.254 0.000 2.038 574 E HA -0.305 4.046 4.350 0.002 0.000 0.195 574 E C 2.262 178.823 176.600 -0.064 0.000 1.000 574 E CA 1.709 58.012 56.400 -0.162 0.000 0.803 574 E CB -0.079 29.589 29.700 -0.054 0.000 0.750 574 E HN 0.325 nan 8.360 nan 0.000 0.448 575 K N 0.403 120.782 120.400 -0.036 0.000 2.044 575 K HA -0.260 4.061 4.320 0.002 0.000 0.210 575 K C 2.026 178.611 176.600 -0.025 0.000 1.049 575 K CA 2.064 58.342 56.287 -0.016 0.000 0.927 575 K CB -0.074 32.423 32.500 -0.006 0.000 0.713 575 K HN 0.207 nan 8.250 nan 0.000 0.443 576 E N -0.029 120.148 120.200 -0.039 0.000 2.031 576 E HA -0.204 4.147 4.350 0.002 0.000 0.193 576 E C 2.252 178.830 176.600 -0.037 0.000 0.994 576 E CA 0.733 57.111 56.400 -0.036 0.000 0.800 576 E CB -0.136 29.538 29.700 -0.043 0.000 0.752 576 E HN 0.184 nan 8.360 nan 0.000 0.447 577 R N 1.338 121.806 120.500 -0.053 0.000 2.103 577 R HA -0.197 4.144 4.340 0.002 0.000 0.242 577 R C 1.408 177.692 176.300 -0.027 0.000 1.142 577 R CA 1.826 57.898 56.100 -0.046 0.000 0.960 577 R CB -0.492 29.766 30.300 -0.069 0.000 0.858 577 R HN 0.206 nan 8.270 nan 0.000 0.439 578 D N -0.284 120.103 120.400 -0.022 0.000 2.144 578 D HA -0.071 4.570 4.640 0.002 0.000 0.199 578 D C 1.924 178.220 176.300 -0.007 0.000 0.984 578 D CA 1.222 55.217 54.000 -0.008 0.000 0.834 578 D CB -0.168 40.632 40.800 -0.000 0.000 0.955 578 D HN 0.158 nan 8.370 nan 0.000 0.465 579 S N 0.504 116.198 115.700 -0.010 0.000 2.368 579 S HA -0.084 4.388 4.470 0.002 0.000 0.225 579 S C 1.888 176.483 174.600 -0.008 0.000 1.030 579 S CA 0.505 58.700 58.200 -0.008 0.000 0.999 579 S CB -0.005 63.189 63.200 -0.010 0.000 0.844 579 S HN 0.186 nan 8.310 nan 0.000 0.459 580 L N 1.136 122.352 121.223 -0.011 0.000 2.217 580 L HA 0.135 4.476 4.340 0.002 0.000 0.211 580 L C 1.033 177.899 176.870 -0.007 0.000 1.107 580 L CA 0.890 55.724 54.840 -0.010 0.000 0.783 580 L CB -1.327 40.724 42.059 -0.013 0.000 0.919 580 L HN 0.161 nan 8.230 nan 0.000 0.442 581 V N 0.000 119.910 119.914 -0.006 0.000 2.409 581 V HA 0.000 4.121 4.120 0.002 0.000 0.244 581 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 581 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 581 V HN 0.000 nan 8.190 nan 0.000 0.556