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 2wps_1_A DATA FIRST_RESID 456 DATA SEQUENCE QIEDKIEEIL SKIYHIENEI ARIKKLIEKV DQNTADITTN TNSINQNTTD DATA SEQUENCE IATNTTNINN LSDSITTLMK QIEDKIEEIL SKIYHIENEI ARIKKLIK 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 456 Q HA 0.000 nan 4.340 nan 0.000 0.214 456 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 456 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 456 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 457 I N 1.443 122.013 120.570 -0.000 0.000 2.099 457 I HA -0.283 3.887 4.170 -0.001 0.000 0.239 457 I C 2.319 178.436 176.117 0.000 0.000 1.066 457 I CA 2.204 63.504 61.300 0.001 0.000 1.324 457 I CB -0.007 37.993 38.000 0.001 0.000 1.037 457 I HN 0.524 nan 8.210 nan 0.000 0.401 458 E N 0.721 120.920 120.200 -0.001 0.000 2.160 458 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 458 E C 1.684 178.283 176.600 -0.003 0.000 0.991 458 E CA 1.312 57.710 56.400 -0.002 0.000 0.810 458 E CB -0.180 29.518 29.700 -0.003 0.000 0.742 458 E HN 0.431 nan 8.360 nan 0.000 0.466 459 D N 0.041 120.440 120.400 -0.003 0.000 2.123 459 D HA -0.073 4.567 4.640 -0.001 0.000 0.200 459 D C 1.556 177.856 176.300 -0.001 0.000 0.976 459 D CA 0.890 54.888 54.000 -0.003 0.000 0.831 459 D CB -0.055 40.743 40.800 -0.003 0.000 0.974 459 D HN 0.068 nan 8.370 nan 0.000 0.469 460 K N 0.145 120.545 120.400 0.001 0.000 2.103 460 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 460 K C 2.110 178.713 176.600 0.005 0.000 1.048 460 K CA 0.692 56.981 56.287 0.003 0.000 0.930 460 K CB 0.041 32.543 32.500 0.003 0.000 0.716 460 K HN 0.199 nan 8.250 nan 0.000 0.444 461 I N 0.452 121.024 120.570 0.004 0.000 2.286 461 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 461 I C 1.816 177.936 176.117 0.005 0.000 1.104 461 I CA 1.068 62.371 61.300 0.005 0.000 1.397 461 I CB -0.122 37.880 38.000 0.004 0.000 1.072 461 I HN 0.089 nan 8.210 nan 0.000 0.417 462 E N 0.735 120.935 120.200 -0.000 0.000 2.204 462 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 462 E C 1.903 178.503 176.600 -0.001 0.000 0.989 462 E CA 0.769 57.166 56.400 -0.004 0.000 0.824 462 E CB -0.127 29.566 29.700 -0.011 0.000 0.756 462 E HN 0.391 nan 8.360 nan 0.000 0.477 463 E N 0.242 120.444 120.200 0.003 0.000 2.015 463 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 463 E C 2.035 178.646 176.600 0.019 0.000 0.991 463 E CA 1.008 57.412 56.400 0.007 0.000 0.802 463 E CB -0.137 29.566 29.700 0.005 0.000 0.759 463 E HN 0.238 nan 8.360 nan 0.000 0.447 464 I N 1.171 121.753 120.570 0.020 0.000 2.151 464 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 464 I C 2.544 178.686 176.117 0.042 0.000 1.080 464 I CA 1.071 62.389 61.300 0.029 0.000 1.339 464 I CB -0.237 37.777 38.000 0.023 0.000 1.039 464 I HN 0.226 nan 8.210 nan 0.000 0.409 465 L N -0.483 120.761 121.223 0.035 0.000 2.127 465 L HA -0.229 4.110 4.340 -0.001 0.000 0.211 465 L C 2.518 179.435 176.870 0.078 0.000 1.089 465 L CA 1.209 56.077 54.840 0.046 0.000 0.757 465 L CB -0.454 41.617 42.059 0.020 0.000 0.899 465 L HN 0.173 nan 8.230 nan 0.000 0.434 466 S N -1.180 114.559 115.700 0.065 0.000 2.458 466 S HA -0.027 4.443 4.470 -0.001 0.000 0.223 466 S C 1.888 176.579 174.600 0.152 0.000 1.019 466 S CA 0.334 58.598 58.200 0.107 0.000 0.937 466 S CB 0.132 63.358 63.200 0.044 0.000 0.788 466 S HN 0.272 nan 8.310 nan 0.000 0.511 467 K N 1.340 121.802 120.400 0.103 0.000 2.063 467 K HA -0.026 4.294 4.320 -0.001 0.000 0.208 467 K C 1.830 178.516 176.600 0.143 0.000 1.048 467 K CA 1.086 57.442 56.287 0.115 0.000 0.928 467 K CB -0.460 32.084 32.500 0.074 0.000 0.713 467 K HN 0.387 nan 8.250 nan 0.000 0.442 468 I N 0.061 120.704 120.570 0.122 0.000 2.315 468 I HA -0.291 3.878 4.170 -0.001 0.000 0.248 468 I C 2.399 178.599 176.117 0.138 0.000 1.117 468 I CA 0.984 62.347 61.300 0.105 0.000 1.404 468 I CB -0.243 37.808 38.000 0.085 0.000 1.071 468 I HN 0.080 nan 8.210 nan 0.000 0.419 469 Y N 0.656 120.989 120.300 0.054 0.000 2.224 469 Y HA -0.339 4.211 4.550 -0.000 0.000 0.289 469 Y C 2.719 178.668 175.900 0.082 0.000 1.146 469 Y CA 1.991 60.123 58.100 0.055 0.000 1.182 469 Y CB -0.494 37.997 38.460 0.051 0.000 0.983 469 Y HN 0.230 nan 8.280 nan 0.000 0.524 470 H N -0.536 118.553 119.070 0.032 0.000 2.333 470 H HA -0.121 4.434 4.556 -0.001 0.000 0.302 470 H C 2.281 177.567 175.328 -0.071 0.000 1.075 470 H CA 1.780 57.803 56.048 -0.041 0.000 1.348 470 H CB -0.140 29.642 29.762 0.033 0.000 1.393 470 H HN 0.397 nan 8.280 nan 0.000 0.509 471 I N 1.198 121.739 120.570 -0.048 0.000 2.151 471 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 471 I C 2.405 178.434 176.117 -0.147 0.000 1.080 471 I CA 1.611 62.845 61.300 -0.110 0.000 1.339 471 I CB -0.209 37.778 38.000 -0.023 0.000 1.039 471 I HN 0.374 nan 8.210 nan 0.000 0.409 472 E N 0.517 120.638 120.200 -0.132 0.000 2.058 472 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 472 E C 1.939 178.409 176.600 -0.217 0.000 0.997 472 E CA 1.366 57.673 56.400 -0.155 0.000 0.801 472 E CB -0.145 29.466 29.700 -0.149 0.000 0.746 472 E HN 0.456 nan 8.360 nan 0.000 0.450 473 N N 0.883 119.396 118.700 -0.312 0.000 2.120 473 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 473 N C 1.577 176.947 175.510 -0.234 0.000 1.024 473 N CA 1.071 53.947 53.050 -0.289 0.000 0.852 473 N CB -0.154 38.150 38.487 -0.307 0.000 1.003 473 N HN 0.290 nan 8.380 nan 0.000 0.424 474 E N 0.472 120.495 120.200 -0.295 0.000 2.077 474 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 474 E C 2.028 178.539 176.600 -0.149 0.000 0.989 474 E CA 0.559 56.816 56.400 -0.238 0.000 0.800 474 E CB -0.085 29.442 29.700 -0.288 0.000 0.746 474 E HN 0.331 nan 8.360 nan 0.000 0.452 475 I N 1.042 121.531 120.570 -0.134 0.000 2.286 475 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 475 I C 2.439 178.508 176.117 -0.081 0.000 1.115 475 I CA 0.825 62.070 61.300 -0.091 0.000 1.392 475 I CB -0.172 37.782 38.000 -0.077 0.000 1.065 475 I HN 0.085 nan 8.210 nan 0.000 0.418 476 A N 0.343 123.106 122.820 -0.095 0.000 2.015 476 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 476 A C 2.336 179.881 177.584 -0.064 0.000 1.163 476 A CA 1.383 53.375 52.037 -0.076 0.000 0.646 476 A CB -0.467 18.481 19.000 -0.086 0.000 0.806 476 A HN 0.301 nan 8.150 nan 0.000 0.448 477 R N -0.295 120.160 120.500 -0.074 0.000 2.073 477 R HA 0.063 4.402 4.340 -0.001 0.000 0.229 477 R C 1.754 178.025 176.300 -0.048 0.000 1.120 477 R CA 1.455 57.519 56.100 -0.059 0.000 0.967 477 R CB -0.339 29.919 30.300 -0.069 0.000 0.862 477 R HN 0.541 nan 8.270 nan 0.000 0.436 478 I N 0.379 120.917 120.570 -0.053 0.000 2.546 478 I HA -0.194 3.975 4.170 -0.001 0.000 0.255 478 I C 1.952 178.048 176.117 -0.034 0.000 1.163 478 I CA 1.079 62.354 61.300 -0.042 0.000 1.457 478 I CB -0.089 37.884 38.000 -0.044 0.000 1.092 478 I HN 0.121 nan 8.210 nan 0.000 0.434 479 K N 0.954 121.332 120.400 -0.036 0.000 2.283 479 K HA -0.090 4.230 4.320 -0.001 0.000 0.202 479 K C 1.834 178.420 176.600 -0.024 0.000 1.048 479 K CA 0.720 56.989 56.287 -0.029 0.000 0.948 479 K CB 0.090 32.572 32.500 -0.030 0.000 0.742 479 K HN 0.257 nan 8.250 nan 0.000 0.458 480 K N 0.385 120.770 120.400 -0.025 0.000 2.360 480 K HA -0.126 4.194 4.320 -0.001 0.000 0.201 480 K C 1.588 178.178 176.600 -0.017 0.000 1.046 480 K CA 0.684 56.959 56.287 -0.020 0.000 0.945 480 K CB -0.000 32.487 32.500 -0.021 0.000 0.750 480 K HN 0.053 nan 8.250 nan 0.000 0.464 481 L N 1.064 122.276 121.223 -0.018 0.000 2.156 481 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 481 L C 2.084 178.947 176.870 -0.013 0.000 1.095 481 L CA 1.169 56.000 54.840 -0.015 0.000 0.770 481 L CB -0.584 41.465 42.059 -0.016 0.000 0.914 481 L HN 0.094 nan 8.230 nan 0.000 0.439 482 I N -0.645 119.917 120.570 -0.014 0.000 2.087 482 I HA -0.336 3.834 4.170 -0.001 0.000 0.240 482 I C 2.486 178.597 176.117 -0.010 0.000 1.054 482 I CA 1.423 62.716 61.300 -0.012 0.000 1.311 482 I CB -0.267 37.726 38.000 -0.012 0.000 1.024 482 I HN 0.261 nan 8.210 nan 0.000 0.402 483 E N 0.710 120.905 120.200 -0.010 0.000 2.152 483 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 483 E C 2.125 178.720 176.600 -0.008 0.000 0.983 483 E CA 0.882 57.278 56.400 -0.008 0.000 0.818 483 E CB -0.036 29.660 29.700 -0.008 0.000 0.758 483 E HN 0.444 nan 8.360 nan 0.000 0.467 484 K N 0.233 120.628 120.400 -0.008 0.000 2.032 484 K HA -0.105 4.214 4.320 -0.001 0.000 0.209 484 K C 2.178 178.774 176.600 -0.007 0.000 1.048 484 K CA 1.308 57.591 56.287 -0.008 0.000 0.927 484 K CB -0.153 32.342 32.500 -0.009 0.000 0.712 484 K HN -0.032 nan 8.250 nan 0.000 0.441 485 V N 2.127 122.037 119.914 -0.008 0.000 2.343 485 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 485 V C 1.524 177.615 176.094 -0.006 0.000 1.051 485 V CA 1.956 64.252 62.300 -0.007 0.000 1.036 485 V CB -0.493 31.326 31.823 -0.008 0.000 0.654 485 V HN 0.283 nan 8.190 nan 0.000 0.451 486 D N -0.524 119.872 120.400 -0.006 0.000 2.117 486 D HA -0.189 4.451 4.640 -0.001 0.000 0.197 486 D C 2.174 178.471 176.300 -0.005 0.000 0.987 486 D CA 1.298 55.295 54.000 -0.005 0.000 0.829 486 D CB -0.265 40.531 40.800 -0.006 0.000 0.961 486 D HN 0.417 nan 8.370 nan 0.000 0.460 487 Q N 0.691 120.488 119.800 -0.005 0.000 2.079 487 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 487 Q C 1.629 177.627 176.000 -0.004 0.000 0.974 487 Q CA 1.331 57.132 55.803 -0.004 0.000 0.840 487 Q CB -0.301 28.434 28.738 -0.005 0.000 0.898 487 Q HN 0.092 nan 8.270 nan 0.000 0.430 488 N N -0.803 117.895 118.700 -0.004 0.000 2.120 488 N HA -0.109 4.631 4.740 -0.001 0.000 0.188 488 N C 1.584 177.092 175.510 -0.004 0.000 1.024 488 N CA 1.841 54.889 53.050 -0.004 0.000 0.852 488 N CB -0.648 37.836 38.487 -0.004 0.000 1.003 488 N HN 0.294 nan 8.380 nan 0.000 0.424 489 T N 0.736 115.288 114.554 -0.004 0.000 2.788 489 T HA -0.073 4.277 4.350 -0.001 0.000 0.268 489 T C 1.875 176.573 174.700 -0.003 0.000 1.044 489 T CA 1.363 63.461 62.100 -0.004 0.000 1.139 489 T CB -0.307 68.559 68.868 -0.004 0.000 0.867 489 T HN 0.351 nan 8.240 nan 0.000 0.454 490 A N 1.703 124.521 122.820 -0.003 0.000 1.930 490 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 490 A C 2.066 179.648 177.584 -0.003 0.000 1.175 490 A CA 1.604 53.639 52.037 -0.003 0.000 0.627 490 A CB -0.498 18.500 19.000 -0.003 0.000 0.815 490 A HN 0.333 nan 8.150 nan 0.000 0.443 491 D N -0.097 120.302 120.400 -0.003 0.000 2.183 491 D HA -0.050 4.589 4.640 -0.001 0.000 0.203 491 D C 1.745 178.044 176.300 -0.002 0.000 0.969 491 D CA 0.781 54.780 54.000 -0.003 0.000 0.842 491 D CB -0.287 40.512 40.800 -0.003 0.000 0.957 491 D HN 0.511 nan 8.370 nan 0.000 0.484 492 I N 0.719 121.288 120.570 -0.003 0.000 2.286 492 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 492 I C 2.150 178.266 176.117 -0.002 0.000 1.115 492 I CA 1.021 62.320 61.300 -0.002 0.000 1.392 492 I CB -0.204 37.794 38.000 -0.003 0.000 1.065 492 I HN -0.027 nan 8.210 nan 0.000 0.418 493 T N -0.203 114.349 114.554 -0.002 0.000 2.746 493 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 493 T C 1.912 176.611 174.700 -0.002 0.000 1.039 493 T CA 1.973 64.072 62.100 -0.002 0.000 1.142 493 T CB -0.378 68.489 68.868 -0.002 0.000 0.866 493 T HN 0.346 nan 8.240 nan 0.000 0.444 494 T N 2.512 117.065 114.554 -0.002 0.000 2.684 494 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 494 T C 2.057 176.756 174.700 -0.002 0.000 1.036 494 T CA 1.177 63.276 62.100 -0.002 0.000 1.148 494 T CB -0.414 68.453 68.868 -0.002 0.000 0.863 494 T HN 0.277 nan 8.240 nan 0.000 0.436 495 N N 0.586 119.285 118.700 -0.002 0.000 2.120 495 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 495 N C 2.099 177.609 175.510 -0.002 0.000 1.024 495 N CA 1.228 54.277 53.050 -0.002 0.000 0.852 495 N CB -0.786 37.700 38.487 -0.002 0.000 1.003 495 N HN 0.326 nan 8.380 nan 0.000 0.424 496 T N 1.506 116.059 114.554 -0.002 0.000 2.746 496 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 496 T C 1.552 176.251 174.700 -0.001 0.000 1.039 496 T CA 0.929 63.028 62.100 -0.002 0.000 1.142 496 T CB -0.188 68.679 68.868 -0.002 0.000 0.866 496 T HN 0.252 nan 8.240 nan 0.000 0.444 497 N N 1.122 119.821 118.700 -0.001 0.000 2.120 497 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 497 N C 2.155 177.664 175.510 -0.001 0.000 1.024 497 N CA 1.176 54.226 53.050 -0.001 0.000 0.852 497 N CB -0.449 38.037 38.487 -0.001 0.000 1.003 497 N HN 0.313 nan 8.380 nan 0.000 0.424 498 S N 1.077 116.776 115.700 -0.001 0.000 2.383 498 S HA 0.043 4.513 4.470 -0.001 0.000 0.227 498 S C 2.127 176.726 174.600 -0.001 0.000 1.026 498 S CA 0.469 58.668 58.200 -0.001 0.000 0.981 498 S CB -0.129 63.071 63.200 -0.001 0.000 0.818 498 S HN 0.277 nan 8.310 nan 0.000 0.472 499 I N 2.349 122.918 120.570 -0.001 0.000 2.208 499 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 499 I C 2.126 178.243 176.117 -0.001 0.000 1.097 499 I CA 1.000 62.299 61.300 -0.001 0.000 1.363 499 I CB -0.495 37.504 38.000 -0.001 0.000 1.051 499 I HN 0.253 nan 8.210 nan 0.000 0.413 500 N N 0.522 119.221 118.700 -0.001 0.000 2.106 500 N HA -0.231 4.509 4.740 -0.001 0.000 0.188 500 N C 1.807 177.316 175.510 -0.001 0.000 1.029 500 N CA 1.141 54.190 53.050 -0.001 0.000 0.848 500 N CB -0.536 37.950 38.487 -0.001 0.000 1.007 500 N HN 0.302 nan 8.380 nan 0.000 0.423 501 Q N 1.403 121.202 119.800 -0.001 0.000 2.077 501 Q HA -0.115 4.224 4.340 -0.001 0.000 0.206 501 Q C 1.402 177.402 176.000 -0.001 0.000 0.989 501 Q CA 1.673 57.475 55.803 -0.001 0.000 0.853 501 Q CB -0.395 28.343 28.738 -0.001 0.000 0.907 501 Q HN 0.258 nan 8.270 nan 0.000 0.418 502 N N -0.973 117.726 118.700 -0.001 0.000 2.120 502 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 502 N C 1.602 177.111 175.510 -0.001 0.000 1.024 502 N CA 1.790 54.840 53.050 -0.001 0.000 0.852 502 N CB -0.641 37.845 38.487 -0.001 0.000 1.003 502 N HN 0.332 nan 8.380 nan 0.000 0.424 503 T N -0.012 114.541 114.554 -0.001 0.000 2.746 503 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 503 T C 1.858 176.557 174.700 -0.001 0.000 1.039 503 T CA 1.601 63.700 62.100 -0.001 0.000 1.142 503 T CB -0.558 68.309 68.868 -0.001 0.000 0.866 503 T HN 0.295 nan 8.240 nan 0.000 0.444 504 T N 1.980 116.534 114.554 -0.001 0.000 2.746 504 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 504 T C 1.640 176.340 174.700 -0.001 0.000 1.039 504 T CA 1.275 63.375 62.100 -0.001 0.000 1.142 504 T CB -0.410 68.457 68.868 -0.001 0.000 0.866 504 T HN 0.334 nan 8.240 nan 0.000 0.444 505 D N 0.778 121.177 120.400 -0.001 0.000 2.183 505 D HA 0.068 4.707 4.640 -0.001 0.000 0.203 505 D C 1.987 178.287 176.300 -0.001 0.000 0.969 505 D CA 0.493 54.492 54.000 -0.001 0.000 0.842 505 D CB -0.303 40.496 40.800 -0.001 0.000 0.957 505 D HN 0.375 nan 8.370 nan 0.000 0.484 506 I N 0.947 121.517 120.570 -0.001 0.000 2.315 506 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 506 I C 2.380 178.496 176.117 -0.001 0.000 1.117 506 I CA 0.829 62.128 61.300 -0.001 0.000 1.404 506 I CB -0.129 37.871 38.000 -0.001 0.000 1.071 506 I HN -0.070 nan 8.210 nan 0.000 0.419 507 A N 0.391 123.210 122.820 -0.001 0.000 1.873 507 A HA -0.177 4.143 4.320 -0.001 0.000 0.215 507 A C 2.390 179.974 177.584 -0.001 0.000 1.186 507 A CA 2.274 54.310 52.037 -0.001 0.000 0.616 507 A CB -1.055 17.944 19.000 -0.001 0.000 0.823 507 A HN 0.342 nan 8.150 nan 0.000 0.442 508 T N 0.915 115.469 114.554 -0.001 0.000 2.635 508 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 508 T C 1.896 176.595 174.700 -0.001 0.000 1.040 508 T CA 1.727 63.827 62.100 -0.001 0.000 1.156 508 T CB -0.482 68.385 68.868 -0.001 0.000 0.863 508 T HN 0.497 nan 8.240 nan 0.000 0.430 509 N N 0.687 119.386 118.700 -0.001 0.000 2.069 509 N HA -0.082 4.657 4.740 -0.001 0.000 0.191 509 N C 2.120 177.630 175.510 -0.001 0.000 1.031 509 N CA 1.509 54.559 53.050 -0.001 0.000 0.852 509 N CB -0.967 37.520 38.487 -0.001 0.000 1.018 509 N HN 0.366 nan 8.380 nan 0.000 0.423 510 T N 0.184 114.737 114.554 -0.001 0.000 2.665 510 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 510 T C 1.940 176.639 174.700 -0.001 0.000 1.035 510 T CA 1.811 63.910 62.100 -0.001 0.000 1.151 510 T CB -0.712 68.156 68.868 -0.001 0.000 0.862 510 T HN 0.297 nan 8.240 nan 0.000 0.438 511 T N 2.410 116.963 114.554 -0.001 0.000 2.652 511 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 511 T C 2.068 176.767 174.700 -0.001 0.000 1.039 511 T CA 1.257 63.356 62.100 -0.001 0.000 1.153 511 T CB -0.435 68.432 68.868 -0.001 0.000 0.863 511 T HN 0.318 nan 8.240 nan 0.000 0.428 512 N N 0.902 119.602 118.700 -0.001 0.000 2.188 512 N HA 0.049 4.788 4.740 -0.001 0.000 0.184 512 N C 1.876 177.385 175.510 -0.001 0.000 1.018 512 N CA 0.737 53.787 53.050 -0.001 0.000 0.858 512 N CB -0.434 38.053 38.487 -0.001 0.000 0.989 512 N HN 0.390 nan 8.380 nan 0.000 0.426 513 I N 1.089 121.659 120.570 -0.001 0.000 2.163 513 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 513 I C 2.118 178.234 176.117 -0.001 0.000 1.085 513 I CA 1.115 62.415 61.300 -0.001 0.000 1.347 513 I CB -0.291 37.709 38.000 -0.001 0.000 1.044 513 I HN 0.120 nan 8.210 nan 0.000 0.408 514 N N 1.056 119.755 118.700 -0.001 0.000 2.149 514 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 514 N C 1.457 176.967 175.510 -0.001 0.000 1.019 514 N CA 1.883 54.932 53.050 -0.001 0.000 0.857 514 N CB -0.202 38.285 38.487 -0.001 0.000 0.997 514 N HN 0.367 nan 8.380 nan 0.000 0.426 515 N N -0.809 117.890 118.700 -0.001 0.000 2.216 515 N HA -0.060 4.679 4.740 -0.001 0.000 0.183 515 N C 1.379 176.888 175.510 -0.001 0.000 1.017 515 N CA 0.611 53.660 53.050 -0.001 0.000 0.861 515 N CB -0.043 38.444 38.487 -0.001 0.000 0.986 515 N HN 0.107 nan 8.380 nan 0.000 0.428 516 L N 0.776 121.999 121.223 -0.001 0.000 2.012 516 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 516 L C 2.550 179.419 176.870 -0.001 0.000 1.073 516 L CA 1.324 56.163 54.840 -0.001 0.000 0.748 516 L CB -0.746 41.312 42.059 -0.001 0.000 0.891 516 L HN 0.107 nan 8.230 nan 0.000 0.431 517 S N -0.606 115.094 115.700 -0.001 0.000 2.369 517 S HA -0.276 4.194 4.470 -0.001 0.000 0.225 517 S C 1.782 176.381 174.600 -0.001 0.000 1.043 517 S CA 2.001 60.200 58.200 -0.001 0.000 1.074 517 S CB -0.360 62.839 63.200 -0.001 0.000 0.962 517 S HN 0.484 nan 8.310 nan 0.000 0.433 518 D N 0.423 120.822 120.400 -0.001 0.000 2.117 518 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 518 D C 2.259 178.558 176.300 -0.001 0.000 0.987 518 D CA 1.332 55.331 54.000 -0.001 0.000 0.829 518 D CB -0.861 39.938 40.800 -0.001 0.000 0.961 518 D HN 0.451 nan 8.370 nan 0.000 0.460 519 S N -0.016 115.683 115.700 -0.001 0.000 2.365 519 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 519 S C 2.134 176.733 174.600 -0.002 0.000 1.039 519 S CA 0.889 59.088 58.200 -0.001 0.000 1.033 519 S CB -0.374 62.825 63.200 -0.001 0.000 0.887 519 S HN 0.207 nan 8.310 nan 0.000 0.447 520 I N 0.957 121.526 120.570 -0.002 0.000 2.286 520 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 520 I C 2.659 178.775 176.117 -0.002 0.000 1.115 520 I CA 1.543 62.842 61.300 -0.002 0.000 1.392 520 I CB -0.691 37.308 38.000 -0.002 0.000 1.065 520 I HN 0.332 nan 8.210 nan 0.000 0.418 521 T N -0.002 114.551 114.554 -0.002 0.000 2.746 521 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 521 T C 1.903 176.602 174.700 -0.002 0.000 1.039 521 T CA 2.066 64.165 62.100 -0.002 0.000 1.142 521 T CB -0.285 68.582 68.868 -0.002 0.000 0.866 521 T HN 0.402 nan 8.240 nan 0.000 0.444 522 T N 2.539 117.092 114.554 -0.002 0.000 2.674 522 T HA -0.046 4.304 4.350 -0.001 0.000 0.265 522 T C 1.919 176.618 174.700 -0.002 0.000 1.039 522 T CA 1.054 63.152 62.100 -0.002 0.000 1.150 522 T CB -0.599 68.268 68.868 -0.002 0.000 0.864 522 T HN 0.164 nan 8.240 nan 0.000 0.427 523 L N 0.875 122.097 121.223 -0.002 0.000 2.013 523 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 523 L C 2.398 179.267 176.870 -0.003 0.000 1.073 523 L CA 1.805 56.643 54.840 -0.002 0.000 0.753 523 L CB -0.640 41.418 42.059 -0.002 0.000 0.890 523 L HN 0.255 nan 8.230 nan 0.000 0.432 524 M N -0.551 119.048 119.600 -0.003 0.000 2.110 524 M HA -0.321 4.158 4.480 -0.001 0.000 0.257 524 M C 2.427 178.725 176.300 -0.003 0.000 1.071 524 M CA 2.592 57.891 55.300 -0.003 0.000 1.096 524 M CB -0.537 32.062 32.600 -0.003 0.000 1.300 524 M HN 0.303 nan 8.290 nan 0.000 0.411 525 K N 0.079 120.477 120.400 -0.003 0.000 2.097 525 K HA -0.222 4.098 4.320 -0.001 0.000 0.205 525 K C 1.987 178.584 176.600 -0.004 0.000 1.050 525 K CA 1.543 57.828 56.287 -0.004 0.000 0.938 525 K CB -0.141 32.357 32.500 -0.003 0.000 0.718 525 K HN 0.324 nan 8.250 nan 0.000 0.442 526 Q N 0.541 120.339 119.800 -0.004 0.000 2.077 526 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 526 Q C 2.041 178.038 176.000 -0.004 0.000 0.989 526 Q CA 2.208 58.009 55.803 -0.004 0.000 0.853 526 Q CB -0.084 28.652 28.738 -0.003 0.000 0.907 526 Q HN 0.432 nan 8.270 nan 0.000 0.418 527 I N 0.057 120.625 120.570 -0.004 0.000 2.233 527 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 527 I C 1.973 178.087 176.117 -0.005 0.000 1.093 527 I CA 1.207 62.505 61.300 -0.004 0.000 1.380 527 I CB -0.234 37.764 38.000 -0.003 0.000 1.067 527 I HN 0.226 nan 8.210 nan 0.000 0.413 528 E N 0.808 121.005 120.200 -0.005 0.000 2.153 528 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 528 E C 1.599 178.195 176.600 -0.007 0.000 0.988 528 E CA 1.224 57.620 56.400 -0.006 0.000 0.811 528 E CB -0.036 29.660 29.700 -0.006 0.000 0.746 528 E HN 0.434 nan 8.360 nan 0.000 0.466 529 D N 0.332 120.728 120.400 -0.007 0.000 2.123 529 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 529 D C 1.813 178.107 176.300 -0.009 0.000 0.976 529 D CA 0.909 54.904 54.000 -0.008 0.000 0.831 529 D CB -0.034 40.761 40.800 -0.007 0.000 0.974 529 D HN -0.092 nan 8.370 nan 0.000 0.469 530 K N 0.852 121.247 120.400 -0.008 0.000 2.057 530 K HA 0.010 4.330 4.320 -0.001 0.000 0.207 530 K C 2.069 178.663 176.600 -0.010 0.000 1.049 530 K CA 0.641 56.923 56.287 -0.009 0.000 0.931 530 K CB -0.570 31.925 32.500 -0.007 0.000 0.714 530 K HN 0.141 nan 8.250 nan 0.000 0.440 531 I N 0.661 121.226 120.570 -0.008 0.000 2.226 531 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 531 I C 2.178 178.290 176.117 -0.009 0.000 1.100 531 I CA 1.100 62.396 61.300 -0.007 0.000 1.374 531 I CB -0.171 37.826 38.000 -0.005 0.000 1.057 531 I HN 0.218 nan 8.210 nan 0.000 0.413 532 E N 0.565 120.758 120.200 -0.011 0.000 2.110 532 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 532 E C 1.963 178.552 176.600 -0.020 0.000 0.988 532 E CA 1.163 57.555 56.400 -0.014 0.000 0.804 532 E CB -0.155 29.536 29.700 -0.015 0.000 0.745 532 E HN 0.525 nan 8.360 nan 0.000 0.458 533 E N 0.396 120.583 120.200 -0.021 0.000 2.077 533 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 533 E C 2.282 178.861 176.600 -0.036 0.000 0.989 533 E CA 0.883 57.264 56.400 -0.032 0.000 0.800 533 E CB -0.129 29.555 29.700 -0.027 0.000 0.746 533 E HN 0.199 nan 8.360 nan 0.000 0.452 534 I N 0.986 121.543 120.570 -0.022 0.000 2.163 534 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 534 I C 2.496 178.609 176.117 -0.007 0.000 1.085 534 I CA 1.026 62.317 61.300 -0.015 0.000 1.347 534 I CB -0.215 37.780 38.000 -0.007 0.000 1.044 534 I HN 0.202 nan 8.210 nan 0.000 0.408 535 L N -0.472 120.751 121.223 -0.000 0.000 2.127 535 L HA -0.249 4.091 4.340 -0.001 0.000 0.211 535 L C 2.656 179.550 176.870 0.041 0.000 1.089 535 L CA 1.208 56.060 54.840 0.019 0.000 0.757 535 L CB -0.557 41.507 42.059 0.008 0.000 0.899 535 L HN 0.221 nan 8.230 nan 0.000 0.434 536 S N -0.366 115.332 115.700 -0.003 0.000 2.371 536 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 536 S C 1.982 176.488 174.600 -0.156 0.000 1.029 536 S CA 1.128 59.307 58.200 -0.036 0.000 0.978 536 S CB 0.056 63.198 63.200 -0.097 0.000 0.833 536 S HN 0.317 nan 8.310 nan 0.000 0.466 537 K N 0.573 120.889 120.400 -0.140 0.000 2.103 537 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 537 K C 1.908 178.509 176.600 0.002 0.000 1.048 537 K CA 1.453 57.672 56.287 -0.112 0.000 0.930 537 K CB -0.258 32.205 32.500 -0.062 0.000 0.716 537 K HN 0.399 nan 8.250 nan 0.000 0.444 538 I N -0.076 120.520 120.570 0.044 0.000 2.252 538 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 538 I C 2.328 178.528 176.117 0.139 0.000 1.102 538 I CA 1.109 62.455 61.300 0.075 0.000 1.385 538 I CB -0.223 37.817 38.000 0.067 0.000 1.064 538 I HN 0.162 nan 8.210 nan 0.000 0.414 539 Y N 1.531 121.879 120.300 0.080 0.000 2.181 539 Y HA -0.325 4.224 4.550 -0.001 0.000 0.288 539 Y C 2.616 178.648 175.900 0.221 0.000 1.146 539 Y CA 1.877 60.061 58.100 0.140 0.000 1.164 539 Y CB -0.492 38.068 38.460 0.166 0.000 0.982 539 Y HN 0.223 nan 8.280 nan 0.000 0.515 540 H N -0.137 118.870 119.070 -0.105 0.000 2.421 540 H HA -0.106 4.449 4.556 -0.001 0.000 0.298 540 H C 2.343 177.575 175.328 -0.161 0.000 1.087 540 H CA 1.788 57.709 56.048 -0.211 0.000 1.330 540 H CB -0.620 29.106 29.762 -0.060 0.000 1.388 540 H HN 0.426 nan 8.280 nan 0.000 0.526 541 I N 0.503 121.097 120.570 0.040 0.000 2.252 541 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 541 I C 2.093 178.187 176.117 -0.037 0.000 1.102 541 I CA 1.236 62.536 61.300 0.000 0.000 1.385 541 I CB -0.202 37.806 38.000 0.013 0.000 1.064 541 I HN 0.287 nan 8.210 nan 0.000 0.414 542 E N 0.802 120.974 120.200 -0.045 0.000 2.085 542 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 542 E C 1.851 178.380 176.600 -0.118 0.000 0.994 542 E CA 1.286 57.651 56.400 -0.059 0.000 0.801 542 E CB -0.162 29.526 29.700 -0.019 0.000 0.743 542 E HN 0.469 nan 8.360 nan 0.000 0.453 543 N N 0.872 119.434 118.700 -0.229 0.000 2.188 543 N HA -0.135 4.604 4.740 -0.001 0.000 0.184 543 N C 1.518 176.944 175.510 -0.139 0.000 1.018 543 N CA 0.891 53.797 53.050 -0.240 0.000 0.858 543 N CB -0.118 38.125 38.487 -0.406 0.000 0.989 543 N HN 0.257 nan 8.380 nan 0.000 0.426 544 E N 0.346 120.482 120.200 -0.107 0.000 2.153 544 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 544 E C 1.795 178.367 176.600 -0.047 0.000 0.988 544 E CA 0.570 56.932 56.400 -0.064 0.000 0.811 544 E CB -0.005 29.672 29.700 -0.039 0.000 0.746 544 E HN 0.378 nan 8.360 nan 0.000 0.466 545 I N 0.560 121.102 120.570 -0.045 0.000 2.500 545 I HA -0.170 3.999 4.170 -0.001 0.000 0.252 545 I C 2.470 178.568 176.117 -0.032 0.000 1.142 545 I CA 0.502 61.783 61.300 -0.031 0.000 1.451 545 I CB -0.223 37.763 38.000 -0.022 0.000 1.093 545 I HN 0.073 nan 8.210 nan 0.000 0.430 546 A N 1.152 123.946 122.820 -0.043 0.000 1.883 546 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 546 A C 2.416 179.979 177.584 -0.034 0.000 1.186 546 A CA 1.544 53.559 52.037 -0.037 0.000 0.624 546 A CB -0.571 18.402 19.000 -0.045 0.000 0.822 546 A HN 0.283 nan 8.150 nan 0.000 0.444 547 R N -0.645 119.830 120.500 -0.043 0.000 2.080 547 R HA -0.085 4.255 4.340 -0.001 0.000 0.236 547 R C 2.055 178.340 176.300 -0.025 0.000 1.137 547 R CA 1.762 57.841 56.100 -0.035 0.000 0.943 547 R CB -0.506 29.769 30.300 -0.041 0.000 0.846 547 R HN 0.587 nan 8.270 nan 0.000 0.431 548 I N 0.835 121.391 120.570 -0.024 0.000 2.286 548 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 548 I C 2.179 178.288 176.117 -0.014 0.000 1.115 548 I CA 1.417 62.707 61.300 -0.018 0.000 1.392 548 I CB -0.213 37.777 38.000 -0.016 0.000 1.065 548 I HN 0.192 nan 8.210 nan 0.000 0.418 549 K N 1.092 121.483 120.400 -0.015 0.000 2.001 549 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 549 K C 2.604 179.198 176.600 -0.011 0.000 1.048 549 K CA 1.885 58.165 56.287 -0.012 0.000 0.932 549 K CB -0.298 32.195 32.500 -0.011 0.000 0.715 549 K HN 0.259 nan 8.250 nan 0.000 0.437 550 K N 1.572 121.964 120.400 -0.013 0.000 2.097 550 K HA -0.089 4.231 4.320 -0.001 0.000 0.206 550 K C 1.895 178.488 176.600 -0.011 0.000 1.049 550 K CA 1.401 57.681 56.287 -0.012 0.000 0.933 550 K CB -1.049 31.443 32.500 -0.014 0.000 0.717 550 K HN 0.177 nan 8.250 nan 0.000 0.442 551 L N -0.235 120.981 121.223 -0.012 0.000 2.131 551 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 551 L C 2.477 179.342 176.870 -0.008 0.000 1.092 551 L CA 1.135 55.969 54.840 -0.011 0.000 0.759 551 L CB -0.186 41.866 42.059 -0.012 0.000 0.903 551 L HN 0.433 nan 8.230 nan 0.000 0.435 552 I N 0.273 120.838 120.570 -0.008 0.000 2.094 552 I HA -0.218 3.952 4.170 -0.001 0.000 0.234 552 I C 1.868 177.982 176.117 -0.005 0.000 1.063 552 I CA 1.240 62.536 61.300 -0.006 0.000 1.328 552 I CB -0.607 37.389 38.000 -0.006 0.000 1.058 552 I HN 0.101 nan 8.210 nan 0.000 0.400 553 K N 0.000 120.397 120.400 -0.005 0.000 2.780 553 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 553 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 553 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543