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 2wpq_1_B DATA FIRST_RESID 450 DATA SEQUENCE MKQIEDKIEE ILSKIYHIEN EIARIKKLIF DTNEKVDQNT ADITTNTNSI DATA SEQUENCE NQNTTDIATN TTNINNLSDS MKQIEDKIEE ILSKIYHIEN EIARIKKLI 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 450 M HA 0.000 nan 4.480 nan 0.000 0.227 450 M C 0.000 176.300 176.300 -0.001 0.000 1.140 450 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 450 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 451 K N 0.109 120.508 120.400 -0.001 0.000 2.244 451 K HA 0.284 4.610 4.320 0.009 0.000 0.200 451 K C 1.769 178.369 176.600 -0.001 0.000 1.052 451 K CA 1.184 57.470 56.287 -0.001 0.000 0.980 451 K CB 0.150 32.649 32.500 -0.001 0.000 0.838 451 K HN 0.386 nan 8.250 nan 0.000 0.481 452 Q N -0.129 119.671 119.800 -0.000 0.000 2.165 452 Q HA 0.096 4.442 4.340 0.009 0.000 0.197 452 Q C 1.958 177.959 176.000 0.001 0.000 0.952 452 Q CA 0.685 56.489 55.803 0.000 0.000 0.848 452 Q CB 0.210 28.948 28.738 0.001 0.000 0.931 452 Q HN 0.267 nan 8.270 nan 0.000 0.470 453 I N 1.074 121.645 120.570 0.001 0.000 2.179 453 I HA -0.255 3.920 4.170 0.009 0.000 0.242 453 I C 2.163 178.281 176.117 0.002 0.000 1.088 453 I CA 1.172 62.473 61.300 0.002 0.000 1.357 453 I CB -0.164 37.837 38.000 0.002 0.000 1.051 453 I HN 0.229 nan 8.210 nan 0.000 0.409 454 E N 0.351 120.551 120.200 0.001 0.000 2.152 454 E HA -0.245 4.111 4.350 0.009 0.000 0.192 454 E C 1.576 178.176 176.600 0.000 0.000 0.983 454 E CA 1.191 57.591 56.400 0.000 0.000 0.818 454 E CB -0.235 29.464 29.700 -0.001 0.000 0.758 454 E HN 0.521 nan 8.360 nan 0.000 0.467 455 D N 0.794 121.194 120.400 0.000 0.000 2.123 455 D HA -0.199 4.446 4.640 0.009 0.000 0.196 455 D C 1.872 178.173 176.300 0.002 0.000 0.992 455 D CA 1.445 55.445 54.000 0.000 0.000 0.833 455 D CB 0.197 40.997 40.800 0.000 0.000 0.954 455 D HN -0.137 nan 8.370 nan 0.000 0.455 456 K N 0.021 120.423 120.400 0.003 0.000 2.025 456 K HA 0.042 4.368 4.320 0.009 0.000 0.207 456 K C 2.128 178.733 176.600 0.008 0.000 1.049 456 K CA 0.895 57.186 56.287 0.005 0.000 0.933 456 K CB -0.446 32.057 32.500 0.005 0.000 0.714 456 K HN 0.300 nan 8.250 nan 0.000 0.438 457 I N 0.645 121.219 120.570 0.006 0.000 2.286 457 I HA -0.272 3.903 4.170 0.009 0.000 0.248 457 I C 1.891 178.013 176.117 0.009 0.000 1.115 457 I CA 1.261 62.566 61.300 0.008 0.000 1.392 457 I CB -0.178 37.825 38.000 0.005 0.000 1.065 457 I HN 0.279 nan 8.210 nan 0.000 0.418 458 E N 0.380 120.583 120.200 0.005 0.000 2.077 458 E HA -0.279 4.076 4.350 0.009 0.000 0.193 458 E C 2.081 178.687 176.600 0.011 0.000 0.989 458 E CA 1.210 57.613 56.400 0.004 0.000 0.800 458 E CB -0.101 29.599 29.700 -0.000 0.000 0.746 458 E HN 0.469 nan 8.360 nan 0.000 0.452 459 E N 0.871 121.078 120.200 0.012 0.000 2.077 459 E HA -0.197 4.159 4.350 0.009 0.000 0.193 459 E C 2.136 178.751 176.600 0.026 0.000 0.989 459 E CA 0.796 57.206 56.400 0.015 0.000 0.800 459 E CB -0.013 29.694 29.700 0.010 0.000 0.746 459 E HN 0.216 nan 8.360 nan 0.000 0.452 460 I N 0.942 121.527 120.570 0.024 0.000 2.127 460 I HA -0.323 3.852 4.170 0.009 0.000 0.241 460 I C 2.519 178.664 176.117 0.045 0.000 1.075 460 I CA 1.049 62.368 61.300 0.031 0.000 1.334 460 I CB -0.233 37.782 38.000 0.024 0.000 1.040 460 I HN 0.203 nan 8.210 nan 0.000 0.405 461 L N 0.268 121.515 121.223 0.040 0.000 2.083 461 L HA -0.212 4.133 4.340 0.009 0.000 0.209 461 L C 2.807 179.729 176.870 0.087 0.000 1.083 461 L CA 1.703 56.575 54.840 0.053 0.000 0.752 461 L CB -0.654 41.420 42.059 0.026 0.000 0.899 461 L HN 0.393 nan 8.230 nan 0.000 0.433 462 S N -0.289 115.455 115.700 0.074 0.000 2.383 462 S HA -0.176 4.300 4.470 0.009 0.000 0.227 462 S C 1.973 176.665 174.600 0.153 0.000 1.026 462 S CA 0.827 59.093 58.200 0.110 0.000 0.981 462 S CB -0.140 63.097 63.200 0.062 0.000 0.818 462 S HN 0.342 nan 8.310 nan 0.000 0.472 463 K N 0.703 121.167 120.400 0.107 0.000 2.057 463 K HA 0.121 4.446 4.320 0.009 0.000 0.206 463 K C 2.075 178.756 176.600 0.135 0.000 1.050 463 K CA 1.546 57.902 56.287 0.116 0.000 0.935 463 K CB -0.412 32.131 32.500 0.072 0.000 0.715 463 K HN 0.409 nan 8.250 nan 0.000 0.439 464 I N 0.103 120.742 120.570 0.114 0.000 2.208 464 I HA -0.322 3.853 4.170 0.009 0.000 0.245 464 I C 2.312 178.502 176.117 0.122 0.000 1.097 464 I CA 1.278 62.637 61.300 0.098 0.000 1.363 464 I CB -0.208 37.843 38.000 0.086 0.000 1.051 464 I HN 0.169 nan 8.210 nan 0.000 0.413 465 Y N 0.688 121.017 120.300 0.047 0.000 2.200 465 Y HA -0.330 4.225 4.550 0.009 0.000 0.290 465 Y C 2.712 178.646 175.900 0.057 0.000 1.137 465 Y CA 2.095 60.221 58.100 0.042 0.000 1.163 465 Y CB -0.526 37.959 38.460 0.042 0.000 0.988 465 Y HN 0.214 nan 8.280 nan 0.000 0.518 466 H N -0.207 118.852 119.070 -0.018 0.000 2.319 466 H HA -0.175 4.386 4.556 0.009 0.000 0.299 466 H C 2.108 177.372 175.328 -0.107 0.000 1.092 466 H CA 2.547 58.544 56.048 -0.086 0.000 1.302 466 H CB -0.493 29.268 29.762 -0.001 0.000 1.373 466 H HN 0.412 nan 8.280 nan 0.000 0.497 467 I N 0.409 120.927 120.570 -0.087 0.000 2.163 467 I HA -0.266 3.910 4.170 0.009 0.000 0.243 467 I C 2.346 178.362 176.117 -0.168 0.000 1.085 467 I CA 1.719 62.947 61.300 -0.121 0.000 1.347 467 I CB -0.291 37.697 38.000 -0.020 0.000 1.044 467 I HN 0.421 nan 8.210 nan 0.000 0.408 468 E N 0.560 120.666 120.200 -0.157 0.000 2.097 468 E HA -0.256 4.100 4.350 0.009 0.000 0.196 468 E C 1.929 178.383 176.600 -0.244 0.000 1.000 468 E CA 1.420 57.716 56.400 -0.173 0.000 0.804 468 E CB -0.188 29.420 29.700 -0.152 0.000 0.740 468 E HN 0.456 nan 8.360 nan 0.000 0.454 469 N N 0.706 119.183 118.700 -0.371 0.000 2.084 469 N HA -0.152 4.594 4.740 0.009 0.000 0.190 469 N C 1.639 176.988 175.510 -0.269 0.000 1.030 469 N CA 0.892 53.737 53.050 -0.341 0.000 0.849 469 N CB -0.158 38.090 38.487 -0.400 0.000 1.012 469 N HN 0.169 nan 8.380 nan 0.000 0.423 470 E N 0.647 120.648 120.200 -0.332 0.000 2.153 470 E HA -0.074 4.281 4.350 0.009 0.000 0.194 470 E C 2.150 178.664 176.600 -0.144 0.000 0.988 470 E CA 0.395 56.647 56.400 -0.245 0.000 0.811 470 E CB -0.138 29.397 29.700 -0.276 0.000 0.746 470 E HN 0.445 nan 8.360 nan 0.000 0.466 471 I N 0.839 121.329 120.570 -0.134 0.000 2.252 471 I HA -0.225 3.951 4.170 0.009 0.000 0.245 471 I C 2.460 178.532 176.117 -0.075 0.000 1.102 471 I CA 0.882 62.130 61.300 -0.085 0.000 1.385 471 I CB -0.220 37.737 38.000 -0.072 0.000 1.064 471 I HN -0.006 nan 8.210 nan 0.000 0.414 472 A N 0.929 123.693 122.820 -0.094 0.000 1.877 472 A HA -0.213 4.113 4.320 0.009 0.000 0.216 472 A C 2.369 179.914 177.584 -0.064 0.000 1.186 472 A CA 1.509 53.499 52.037 -0.078 0.000 0.620 472 A CB -0.566 18.378 19.000 -0.093 0.000 0.822 472 A HN 0.310 nan 8.150 nan 0.000 0.443 473 R N -0.681 119.773 120.500 -0.076 0.000 2.096 473 R HA -0.026 4.319 4.340 0.009 0.000 0.235 473 R C 2.005 178.287 176.300 -0.030 0.000 1.127 473 R CA 1.485 57.553 56.100 -0.052 0.000 0.968 473 R CB -0.487 29.776 30.300 -0.063 0.000 0.861 473 R HN 0.559 nan 8.270 nan 0.000 0.440 474 I N 1.088 121.636 120.570 -0.037 0.000 2.226 474 I HA -0.288 3.887 4.170 0.009 0.000 0.245 474 I C 2.109 178.228 176.117 0.003 0.000 1.100 474 I CA 1.464 62.753 61.300 -0.017 0.000 1.374 474 I CB -0.137 37.849 38.000 -0.025 0.000 1.057 474 I HN 0.131 nan 8.210 nan 0.000 0.413 475 K N 0.251 120.650 120.400 -0.002 0.000 2.103 475 K HA -0.222 4.104 4.320 0.009 0.000 0.207 475 K C 2.391 179.025 176.600 0.056 0.000 1.048 475 K CA 1.410 57.709 56.287 0.020 0.000 0.930 475 K CB -0.183 32.315 32.500 -0.003 0.000 0.716 475 K HN 0.019 nan 8.250 nan 0.000 0.444 476 K N 1.246 121.667 120.400 0.034 0.000 2.025 476 K HA -0.028 4.297 4.320 0.009 0.000 0.207 476 K C 2.062 178.729 176.600 0.111 0.000 1.049 476 K CA 0.910 57.237 56.287 0.067 0.000 0.933 476 K CB -0.605 31.906 32.500 0.018 0.000 0.714 476 K HN 0.206 nan 8.250 nan 0.000 0.438 477 L N 0.156 121.415 121.223 0.060 0.000 2.013 477 L HA -0.163 4.182 4.340 0.009 0.000 0.212 477 L C 2.581 179.484 176.870 0.054 0.000 1.073 477 L CA 1.956 56.825 54.840 0.048 0.000 0.753 477 L CB -0.496 41.576 42.059 0.021 0.000 0.890 477 L HN 0.270 nan 8.230 nan 0.000 0.432 478 I N -1.237 119.369 120.570 0.061 0.000 2.226 478 I HA -0.332 3.844 4.170 0.009 0.000 0.245 478 I C 2.481 178.638 176.117 0.068 0.000 1.100 478 I CA 1.359 62.690 61.300 0.051 0.000 1.374 478 I CB -0.294 37.737 38.000 0.051 0.000 1.057 478 I HN 0.150 nan 8.210 nan 0.000 0.413 479 F N 2.287 122.230 119.950 -0.012 0.000 2.069 479 F HA -0.299 4.233 4.527 0.009 0.000 0.298 479 F C 2.145 177.939 175.800 -0.009 0.000 1.113 479 F CA 2.015 60.009 58.000 -0.010 0.000 1.214 479 F CB -0.365 38.629 39.000 -0.011 0.000 0.978 479 F HN 0.082 nan 8.300 nan 0.000 0.474 480 D N -0.436 120.024 120.400 0.099 0.000 2.149 480 D HA -0.156 4.489 4.640 0.009 0.000 0.198 480 D C 2.307 178.554 176.300 -0.087 0.000 0.990 480 D CA 1.930 55.931 54.000 0.002 0.000 0.839 480 D CB -0.751 40.097 40.800 0.081 0.000 0.948 480 D HN 0.315 nan 8.370 nan 0.000 0.460 481 T N 0.783 115.300 114.554 -0.061 0.000 2.708 481 T HA -0.110 4.245 4.350 0.009 0.000 0.266 481 T C 1.658 176.292 174.700 -0.111 0.000 1.037 481 T CA 0.841 62.901 62.100 -0.065 0.000 1.146 481 T CB -0.176 68.670 68.868 -0.036 0.000 0.865 481 T HN 0.176 nan 8.240 nan 0.000 0.435 482 N N 0.879 119.482 118.700 -0.161 0.000 2.309 482 N HA -0.070 4.676 4.740 0.009 0.000 0.182 482 N C 1.892 177.255 175.510 -0.247 0.000 1.018 482 N CA 0.752 53.690 53.050 -0.188 0.000 0.876 482 N CB -0.053 38.321 38.487 -0.189 0.000 0.972 482 N HN 0.567 nan 8.380 nan 0.000 0.434 483 E N 1.196 121.183 120.200 -0.355 0.000 2.077 483 E HA -0.159 4.196 4.350 0.009 0.000 0.193 483 E C 1.704 178.213 176.600 -0.152 0.000 0.989 483 E CA 1.038 57.265 56.400 -0.288 0.000 0.800 483 E CB -0.030 29.482 29.700 -0.314 0.000 0.746 483 E HN 0.375 nan 8.360 nan 0.000 0.452 484 K N 0.505 120.833 120.400 -0.120 0.000 2.057 484 K HA -0.090 4.235 4.320 0.009 0.000 0.206 484 K C 2.236 178.797 176.600 -0.065 0.000 1.050 484 K CA 0.997 57.239 56.287 -0.073 0.000 0.935 484 K CB -0.077 32.390 32.500 -0.055 0.000 0.715 484 K HN -0.058 nan 8.250 nan 0.000 0.439 485 V N 2.052 121.921 119.914 -0.074 0.000 2.358 485 V HA -0.237 3.888 4.120 0.009 0.000 0.246 485 V C 1.539 177.598 176.094 -0.058 0.000 1.047 485 V CA 1.892 64.156 62.300 -0.059 0.000 1.035 485 V CB -0.417 31.371 31.823 -0.059 0.000 0.658 485 V HN 0.281 nan 8.190 nan 0.000 0.452 486 D N -0.483 119.872 120.400 -0.076 0.000 2.178 486 D HA -0.175 4.471 4.640 0.009 0.000 0.202 486 D C 2.183 178.452 176.300 -0.052 0.000 0.974 486 D CA 1.205 55.166 54.000 -0.065 0.000 0.841 486 D CB -0.194 40.557 40.800 -0.083 0.000 0.953 486 D HN 0.435 nan 8.370 nan 0.000 0.478 487 Q N 0.782 120.548 119.800 -0.055 0.000 2.119 487 Q HA -0.085 4.260 4.340 0.009 0.000 0.201 487 Q C 1.556 177.538 176.000 -0.031 0.000 0.972 487 Q CA 1.246 57.025 55.803 -0.040 0.000 0.847 487 Q CB -0.153 28.561 28.738 -0.040 0.000 0.903 487 Q HN 0.071 nan 8.270 nan 0.000 0.433 488 N N -0.950 117.730 118.700 -0.033 0.000 2.142 488 N HA -0.084 4.662 4.740 0.009 0.000 0.186 488 N C 1.502 176.998 175.510 -0.023 0.000 1.023 488 N CA 1.771 54.806 53.050 -0.026 0.000 0.852 488 N CB -0.539 37.932 38.487 -0.026 0.000 0.998 488 N HN 0.278 nan 8.380 nan 0.000 0.424 489 T N 0.772 115.311 114.554 -0.026 0.000 2.746 489 T HA -0.050 4.305 4.350 0.009 0.000 0.267 489 T C 1.939 176.627 174.700 -0.019 0.000 1.039 489 T CA 1.316 63.403 62.100 -0.022 0.000 1.142 489 T CB -0.365 68.489 68.868 -0.024 0.000 0.866 489 T HN 0.316 nan 8.240 nan 0.000 0.444 490 A N 2.211 125.018 122.820 -0.020 0.000 1.865 490 A HA -0.180 4.145 4.320 0.009 0.000 0.217 490 A C 2.116 179.692 177.584 -0.014 0.000 1.191 490 A CA 1.928 53.955 52.037 -0.017 0.000 0.623 490 A CB -0.792 18.197 19.000 -0.018 0.000 0.826 490 A HN 0.357 nan 8.150 nan 0.000 0.444 491 D N -0.024 120.368 120.400 -0.015 0.000 2.123 491 D HA -0.126 4.520 4.640 0.009 0.000 0.196 491 D C 1.798 178.092 176.300 -0.011 0.000 0.992 491 D CA 1.224 55.217 54.000 -0.012 0.000 0.833 491 D CB -0.409 40.383 40.800 -0.013 0.000 0.954 491 D HN 0.533 nan 8.370 nan 0.000 0.455 492 I N 0.753 121.316 120.570 -0.012 0.000 2.226 492 I HA -0.254 3.921 4.170 0.009 0.000 0.245 492 I C 2.284 178.395 176.117 -0.009 0.000 1.100 492 I CA 1.108 62.402 61.300 -0.010 0.000 1.374 492 I CB -0.349 37.644 38.000 -0.011 0.000 1.057 492 I HN -0.019 nan 8.210 nan 0.000 0.413 493 T N -0.002 114.547 114.554 -0.010 0.000 2.684 493 T HA -0.185 4.171 4.350 0.009 0.000 0.267 493 T C 1.914 176.610 174.700 -0.007 0.000 1.036 493 T CA 2.095 64.189 62.100 -0.008 0.000 1.148 493 T CB -0.416 68.447 68.868 -0.009 0.000 0.863 493 T HN 0.379 nan 8.240 nan 0.000 0.436 494 T N 2.670 117.219 114.554 -0.007 0.000 2.607 494 T HA -0.155 4.200 4.350 0.009 0.000 0.267 494 T C 2.048 176.744 174.700 -0.006 0.000 1.049 494 T CA 1.390 63.486 62.100 -0.006 0.000 1.162 494 T CB -0.551 68.314 68.868 -0.006 0.000 0.863 494 T HN 0.299 nan 8.240 nan 0.000 0.424 495 N N 0.732 119.428 118.700 -0.006 0.000 2.137 495 N HA -0.086 4.659 4.740 0.009 0.000 0.190 495 N C 2.039 177.546 175.510 -0.005 0.000 1.017 495 N CA 1.369 54.415 53.050 -0.006 0.000 0.859 495 N CB -0.903 37.581 38.487 -0.006 0.000 1.002 495 N HN 0.378 nan 8.380 nan 0.000 0.428 496 T N 1.489 116.040 114.554 -0.006 0.000 2.746 496 T HA -0.055 4.300 4.350 0.009 0.000 0.267 496 T C 1.523 176.221 174.700 -0.004 0.000 1.039 496 T CA 0.999 63.096 62.100 -0.005 0.000 1.142 496 T CB -0.195 68.670 68.868 -0.005 0.000 0.866 496 T HN 0.276 nan 8.240 nan 0.000 0.444 497 N N 1.186 119.883 118.700 -0.004 0.000 2.120 497 N HA -0.030 4.716 4.740 0.009 0.000 0.188 497 N C 2.181 177.689 175.510 -0.003 0.000 1.024 497 N CA 1.078 54.126 53.050 -0.004 0.000 0.852 497 N CB -0.568 37.917 38.487 -0.004 0.000 1.003 497 N HN 0.273 nan 8.380 nan 0.000 0.424 498 S N 1.119 116.817 115.700 -0.004 0.000 2.368 498 S HA 0.018 4.493 4.470 0.009 0.000 0.225 498 S C 2.125 176.723 174.600 -0.003 0.000 1.030 498 S CA 0.593 58.791 58.200 -0.003 0.000 0.999 498 S CB -0.198 63.000 63.200 -0.003 0.000 0.844 498 S HN 0.254 nan 8.310 nan 0.000 0.459 499 I N 2.158 122.726 120.570 -0.003 0.000 2.179 499 I HA -0.220 3.955 4.170 0.009 0.000 0.242 499 I C 2.190 178.305 176.117 -0.003 0.000 1.088 499 I CA 0.923 62.221 61.300 -0.003 0.000 1.357 499 I CB -0.488 37.510 38.000 -0.004 0.000 1.051 499 I HN 0.212 nan 8.210 nan 0.000 0.409 500 N N 0.527 119.225 118.700 -0.003 0.000 2.036 500 N HA -0.267 4.479 4.740 0.009 0.000 0.195 500 N C 1.837 177.346 175.510 -0.002 0.000 1.037 500 N CA 1.373 54.421 53.050 -0.003 0.000 0.855 500 N CB -0.523 37.962 38.487 -0.003 0.000 1.033 500 N HN 0.293 nan 8.380 nan 0.000 0.423 501 Q N 1.092 120.890 119.800 -0.002 0.000 2.096 501 Q HA -0.036 4.310 4.340 0.009 0.000 0.204 501 Q C 1.406 177.405 176.000 -0.002 0.000 0.982 501 Q CA 1.500 57.301 55.803 -0.002 0.000 0.850 501 Q CB -0.427 28.310 28.738 -0.002 0.000 0.901 501 Q HN 0.290 nan 8.270 nan 0.000 0.422 502 N N -0.959 117.740 118.700 -0.002 0.000 2.120 502 N HA -0.098 4.648 4.740 0.009 0.000 0.188 502 N C 1.580 177.088 175.510 -0.002 0.000 1.024 502 N CA 1.762 54.811 53.050 -0.002 0.000 0.852 502 N CB -0.605 37.880 38.487 -0.002 0.000 1.003 502 N HN 0.296 nan 8.380 nan 0.000 0.424 503 T N 0.138 114.691 114.554 -0.002 0.000 2.746 503 T HA -0.089 4.267 4.350 0.009 0.000 0.267 503 T C 1.854 176.553 174.700 -0.002 0.000 1.039 503 T CA 1.624 63.722 62.100 -0.002 0.000 1.142 503 T CB -0.531 68.336 68.868 -0.002 0.000 0.866 503 T HN 0.310 nan 8.240 nan 0.000 0.444 504 T N 2.060 116.613 114.554 -0.002 0.000 2.708 504 T HA -0.119 4.236 4.350 0.009 0.000 0.266 504 T C 1.704 176.403 174.700 -0.001 0.000 1.037 504 T CA 1.310 63.409 62.100 -0.002 0.000 1.146 504 T CB -0.469 68.398 68.868 -0.002 0.000 0.865 504 T HN 0.329 nan 8.240 nan 0.000 0.435 505 D N 0.831 121.230 120.400 -0.001 0.000 2.144 505 D HA 0.003 4.648 4.640 0.009 0.000 0.199 505 D C 2.025 178.324 176.300 -0.001 0.000 0.984 505 D CA 0.649 54.648 54.000 -0.001 0.000 0.834 505 D CB -0.358 40.441 40.800 -0.001 0.000 0.955 505 D HN 0.364 nan 8.370 nan 0.000 0.465 506 I N 1.144 121.713 120.570 -0.001 0.000 2.202 506 I HA -0.246 3.930 4.170 0.009 0.000 0.242 506 I C 2.491 178.607 176.117 -0.001 0.000 1.091 506 I CA 1.061 62.360 61.300 -0.001 0.000 1.368 506 I CB -0.215 37.784 38.000 -0.002 0.000 1.058 506 I HN -0.083 nan 8.210 nan 0.000 0.410 507 A N 0.259 123.078 122.820 -0.001 0.000 1.883 507 A HA -0.253 4.073 4.320 0.009 0.000 0.217 507 A C 2.404 179.987 177.584 -0.001 0.000 1.186 507 A CA 2.697 54.734 52.037 -0.001 0.000 0.624 507 A CB -1.276 17.723 19.000 -0.001 0.000 0.822 507 A HN 0.401 nan 8.150 nan 0.000 0.444 508 T N 0.617 115.170 114.554 -0.001 0.000 2.684 508 T HA -0.161 4.195 4.350 0.009 0.000 0.267 508 T C 1.870 176.569 174.700 -0.001 0.000 1.036 508 T CA 1.635 63.734 62.100 -0.001 0.000 1.148 508 T CB -0.484 68.383 68.868 -0.001 0.000 0.863 508 T HN 0.519 nan 8.240 nan 0.000 0.436 509 N N 0.705 119.404 118.700 -0.001 0.000 2.104 509 N HA -0.073 4.672 4.740 0.009 0.000 0.190 509 N C 2.075 177.584 175.510 -0.001 0.000 1.024 509 N CA 1.376 54.425 53.050 -0.001 0.000 0.853 509 N CB -0.831 37.655 38.487 -0.001 0.000 1.008 509 N HN 0.361 nan 8.380 nan 0.000 0.424 510 T N 0.120 114.673 114.554 -0.001 0.000 2.746 510 T HA -0.081 4.275 4.350 0.009 0.000 0.267 510 T C 1.873 176.572 174.700 -0.001 0.000 1.039 510 T CA 1.632 63.731 62.100 -0.001 0.000 1.142 510 T CB -0.574 68.293 68.868 -0.001 0.000 0.866 510 T HN 0.306 nan 8.240 nan 0.000 0.444 511 T N 2.732 117.286 114.554 -0.001 0.000 2.684 511 T HA -0.134 4.221 4.350 0.009 0.000 0.267 511 T C 2.040 176.739 174.700 -0.001 0.000 1.036 511 T CA 1.192 63.291 62.100 -0.001 0.000 1.148 511 T CB -0.425 68.443 68.868 -0.001 0.000 0.863 511 T HN 0.308 nan 8.240 nan 0.000 0.436 512 N N 1.110 119.810 118.700 -0.001 0.000 2.120 512 N HA 0.016 4.762 4.740 0.009 0.000 0.188 512 N C 1.917 177.426 175.510 -0.001 0.000 1.024 512 N CA 0.892 53.941 53.050 -0.001 0.000 0.852 512 N CB -0.537 37.950 38.487 -0.001 0.000 1.003 512 N HN 0.382 nan 8.380 nan 0.000 0.424 513 I N 1.495 122.065 120.570 -0.001 0.000 2.118 513 I HA -0.308 3.868 4.170 0.009 0.000 0.241 513 I C 1.693 177.809 176.117 -0.001 0.000 1.070 513 I CA 1.060 62.360 61.300 -0.001 0.000 1.327 513 I CB -0.334 37.666 38.000 -0.001 0.000 1.034 513 I HN 0.099 nan 8.210 nan 0.000 0.405 514 N N 1.020 119.719 118.700 -0.001 0.000 2.094 514 N HA -0.192 4.554 4.740 0.009 0.000 0.191 514 N C 1.588 177.097 175.510 -0.001 0.000 1.023 514 N CA 1.380 54.429 53.050 -0.001 0.000 0.857 514 N CB -0.727 37.760 38.487 -0.001 0.000 1.013 514 N HN 0.351 nan 8.380 nan 0.000 0.426 515 N N 0.837 119.536 118.700 -0.001 0.000 2.084 515 N HA -0.048 4.698 4.740 0.009 0.000 0.190 515 N C 1.855 177.365 175.510 -0.000 0.000 1.030 515 N CA 0.578 53.628 53.050 -0.000 0.000 0.849 515 N CB -0.454 38.032 38.487 -0.000 0.000 1.012 515 N HN 0.273 nan 8.380 nan 0.000 0.423 516 L N -0.091 121.132 121.223 -0.000 0.000 2.141 516 L HA -0.081 4.264 4.340 0.009 0.000 0.209 516 L C 2.437 179.306 176.870 -0.000 0.000 1.094 516 L CA 0.728 55.567 54.840 -0.000 0.000 0.763 516 L CB -0.417 41.642 42.059 -0.000 0.000 0.908 516 L HN 0.145 nan 8.230 nan 0.000 0.437 517 S N -0.314 115.386 115.700 -0.001 0.000 2.356 517 S HA -0.251 4.225 4.470 0.009 0.000 0.223 517 S C 1.861 176.460 174.600 -0.001 0.000 1.032 517 S CA 1.682 59.882 58.200 -0.001 0.000 1.005 517 S CB -0.283 62.916 63.200 -0.001 0.000 0.867 517 S HN 0.527 nan 8.310 nan 0.000 0.449 518 D N 0.318 120.718 120.400 -0.001 0.000 2.116 518 D HA -0.105 4.540 4.640 0.009 0.000 0.193 518 D C 1.938 178.238 176.300 -0.000 0.000 0.998 518 D CA 1.668 55.668 54.000 -0.001 0.000 0.836 518 D CB -0.345 40.455 40.800 -0.001 0.000 0.951 518 D HN 0.414 nan 8.370 nan 0.000 0.449 519 S N 0.139 115.839 115.700 -0.000 0.000 2.359 519 S HA -0.202 4.274 4.470 0.009 0.000 0.224 519 S C 1.951 176.551 174.600 0.000 0.000 1.035 519 S CA 1.498 59.698 58.200 0.000 0.000 1.018 519 S CB -0.371 62.829 63.200 0.000 0.000 0.876 519 S HN 0.329 nan 8.310 nan 0.000 0.448 520 M N 1.955 121.555 119.600 -0.000 0.000 2.108 520 M HA -0.132 4.353 4.480 0.009 0.000 0.261 520 M C 2.026 178.326 176.300 -0.000 0.000 1.066 520 M CA 1.595 56.895 55.300 -0.000 0.000 1.107 520 M CB -0.255 32.345 32.600 -0.001 0.000 1.356 520 M HN 0.041 nan 8.290 nan 0.000 0.406 521 K N -0.410 119.990 120.400 -0.001 0.000 2.026 521 K HA -0.203 4.123 4.320 0.009 0.000 0.208 521 K C 1.870 178.469 176.600 -0.000 0.000 1.048 521 K CA 1.642 57.929 56.287 -0.001 0.000 0.929 521 K CB -0.345 32.154 32.500 -0.001 0.000 0.713 521 K HN 0.468 nan 8.250 nan 0.000 0.439 522 Q N 0.644 120.444 119.800 -0.000 0.000 2.096 522 Q HA -0.121 4.224 4.340 0.009 0.000 0.204 522 Q C 2.368 178.369 176.000 0.001 0.000 0.982 522 Q CA 1.329 57.133 55.803 0.001 0.000 0.850 522 Q CB -0.285 28.453 28.738 0.001 0.000 0.901 522 Q HN 0.440 nan 8.270 nan 0.000 0.422 523 I N 0.833 121.403 120.570 0.001 0.000 2.142 523 I HA -0.290 3.885 4.170 0.009 0.000 0.240 523 I C 2.224 178.342 176.117 0.002 0.000 1.078 523 I CA 1.292 62.594 61.300 0.002 0.000 1.343 523 I CB -0.289 37.712 38.000 0.002 0.000 1.046 523 I HN 0.246 nan 8.210 nan 0.000 0.405 524 E N 0.586 120.787 120.200 0.001 0.000 2.097 524 E HA -0.279 4.077 4.350 0.009 0.000 0.196 524 E C 1.804 178.404 176.600 0.000 0.000 1.000 524 E CA 1.583 57.983 56.400 -0.000 0.000 0.804 524 E CB -0.127 29.573 29.700 -0.001 0.000 0.740 524 E HN 0.414 nan 8.360 nan 0.000 0.454 525 D N 0.362 120.762 120.400 0.000 0.000 2.106 525 D HA -0.174 4.472 4.640 0.009 0.000 0.191 525 D C 1.890 178.192 176.300 0.003 0.000 0.997 525 D CA 1.201 55.201 54.000 0.001 0.000 0.834 525 D CB -0.073 40.727 40.800 0.000 0.000 0.956 525 D HN -0.088 nan 8.370 nan 0.000 0.448 526 K N 0.462 120.864 120.400 0.004 0.000 2.097 526 K HA 0.024 4.350 4.320 0.009 0.000 0.205 526 K C 2.143 178.748 176.600 0.008 0.000 1.050 526 K CA 0.565 56.856 56.287 0.006 0.000 0.938 526 K CB -0.441 32.063 32.500 0.006 0.000 0.718 526 K HN 0.186 nan 8.250 nan 0.000 0.442 527 I N 0.483 121.057 120.570 0.007 0.000 2.315 527 I HA -0.259 3.916 4.170 0.009 0.000 0.248 527 I C 1.856 177.978 176.117 0.009 0.000 1.117 527 I CA 1.316 62.621 61.300 0.008 0.000 1.404 527 I CB -0.193 37.810 38.000 0.005 0.000 1.071 527 I HN 0.289 nan 8.210 nan 0.000 0.419 528 E N 0.657 120.861 120.200 0.005 0.000 2.072 528 E HA -0.232 4.124 4.350 0.009 0.000 0.191 528 E C 2.039 178.645 176.600 0.011 0.000 0.985 528 E CA 1.145 57.547 56.400 0.003 0.000 0.801 528 E CB -0.051 29.648 29.700 -0.002 0.000 0.750 528 E HN 0.509 nan 8.360 nan 0.000 0.452 529 E N 0.632 120.839 120.200 0.012 0.000 2.077 529 E HA -0.190 4.165 4.350 0.009 0.000 0.193 529 E C 2.138 178.755 176.600 0.029 0.000 0.989 529 E CA 0.874 57.284 56.400 0.017 0.000 0.800 529 E CB -0.098 29.610 29.700 0.013 0.000 0.746 529 E HN 0.267 nan 8.360 nan 0.000 0.452 530 I N 0.880 121.466 120.570 0.026 0.000 2.142 530 I HA -0.294 3.881 4.170 0.009 0.000 0.240 530 I C 2.352 178.497 176.117 0.047 0.000 1.078 530 I CA 1.042 62.362 61.300 0.034 0.000 1.343 530 I CB -0.165 37.850 38.000 0.025 0.000 1.046 530 I HN 0.107 nan 8.210 nan 0.000 0.405 531 L N -0.185 121.062 121.223 0.040 0.000 2.079 531 L HA -0.227 4.119 4.340 0.009 0.000 0.210 531 L C 2.642 179.561 176.870 0.082 0.000 1.081 531 L CA 1.256 56.125 54.840 0.049 0.000 0.752 531 L CB -0.469 41.603 42.059 0.022 0.000 0.896 531 L HN 0.196 nan 8.230 nan 0.000 0.433 532 S N -0.485 115.258 115.700 0.071 0.000 2.368 532 S HA -0.190 4.285 4.470 0.009 0.000 0.224 532 S C 1.928 176.627 174.600 0.165 0.000 1.029 532 S CA 1.306 59.571 58.200 0.109 0.000 0.988 532 S CB -0.133 63.104 63.200 0.062 0.000 0.838 532 S HN 0.225 nan 8.310 nan 0.000 0.462 533 K N 1.878 122.348 120.400 0.117 0.000 2.097 533 K HA 0.085 4.410 4.320 0.009 0.000 0.206 533 K C 1.715 178.402 176.600 0.145 0.000 1.049 533 K CA 1.213 57.577 56.287 0.129 0.000 0.933 533 K CB -0.607 31.942 32.500 0.083 0.000 0.717 533 K HN 0.349 nan 8.250 nan 0.000 0.442 534 I N -0.194 120.448 120.570 0.120 0.000 2.226 534 I HA -0.275 3.900 4.170 0.009 0.000 0.245 534 I C 2.010 178.201 176.117 0.124 0.000 1.100 534 I CA 1.258 62.617 61.300 0.098 0.000 1.374 534 I CB -0.335 37.714 38.000 0.083 0.000 1.057 534 I HN 0.198 nan 8.210 nan 0.000 0.413 535 Y N 1.143 121.469 120.300 0.044 0.000 2.128 535 Y HA -0.373 4.180 4.550 0.004 0.000 0.284 535 Y C 2.767 178.705 175.900 0.063 0.000 1.154 535 Y CA 2.283 60.408 58.100 0.043 0.000 1.149 535 Y CB -0.609 37.877 38.460 0.043 0.000 0.976 535 Y HN 0.239 nan 8.280 nan 0.000 0.505 536 H N -0.157 118.900 119.070 -0.020 0.000 2.319 536 H HA -0.188 4.371 4.556 0.005 0.000 0.299 536 H C 2.109 177.369 175.328 -0.114 0.000 1.092 536 H CA 2.551 58.542 56.048 -0.095 0.000 1.302 536 H CB -0.590 29.169 29.762 -0.004 0.000 1.373 536 H HN 0.442 nan 8.280 nan 0.000 0.497 537 I N 0.393 120.870 120.570 -0.155 0.000 2.163 537 I HA -0.260 3.916 4.170 0.009 0.000 0.243 537 I C 2.317 178.315 176.117 -0.198 0.000 1.085 537 I CA 1.831 63.017 61.300 -0.190 0.000 1.347 537 I CB -0.294 37.674 38.000 -0.054 0.000 1.044 537 I HN 0.432 nan 8.210 nan 0.000 0.408 538 E N 0.556 120.658 120.200 -0.163 0.000 2.110 538 E HA -0.204 4.152 4.350 0.009 0.000 0.193 538 E C 1.889 178.365 176.600 -0.207 0.000 0.988 538 E CA 1.073 57.383 56.400 -0.150 0.000 0.804 538 E CB -0.165 29.471 29.700 -0.107 0.000 0.745 538 E HN 0.503 nan 8.360 nan 0.000 0.458 539 N N 0.827 119.338 118.700 -0.315 0.000 2.216 539 N HA -0.135 4.611 4.740 0.009 0.000 0.183 539 N C 1.630 176.996 175.510 -0.240 0.000 1.017 539 N CA 0.802 53.677 53.050 -0.292 0.000 0.861 539 N CB -0.004 38.266 38.487 -0.362 0.000 0.986 539 N HN 0.277 nan 8.380 nan 0.000 0.428 540 E N 0.943 120.952 120.200 -0.318 0.000 2.058 540 E HA -0.116 4.239 4.350 0.009 0.000 0.194 540 E C 2.075 178.581 176.600 -0.156 0.000 0.997 540 E CA 0.750 56.995 56.400 -0.258 0.000 0.801 540 E CB -0.040 29.462 29.700 -0.329 0.000 0.746 540 E HN 0.321 nan 8.360 nan 0.000 0.450 541 I N 0.944 121.429 120.570 -0.143 0.000 2.179 541 I HA -0.284 3.891 4.170 0.009 0.000 0.242 541 I C 2.568 178.637 176.117 -0.079 0.000 1.088 541 I CA 0.992 62.236 61.300 -0.094 0.000 1.357 541 I CB -0.349 37.604 38.000 -0.079 0.000 1.051 541 I HN 0.093 nan 8.210 nan 0.000 0.409 542 A N 0.862 123.629 122.820 -0.089 0.000 1.940 542 A HA -0.234 4.091 4.320 0.009 0.000 0.219 542 A C 2.379 179.926 177.584 -0.061 0.000 1.176 542 A CA 1.663 53.659 52.037 -0.070 0.000 0.631 542 A CB -0.601 18.354 19.000 -0.076 0.000 0.814 542 A HN 0.352 nan 8.150 nan 0.000 0.446 543 R N -0.732 119.724 120.500 -0.073 0.000 2.066 543 R HA -0.008 4.337 4.340 0.009 0.000 0.232 543 R C 2.020 178.293 176.300 -0.045 0.000 1.131 543 R CA 1.538 57.604 56.100 -0.056 0.000 0.955 543 R CB -0.481 29.782 30.300 -0.061 0.000 0.851 543 R HN 0.558 nan 8.270 nan 0.000 0.432 544 I N 1.285 121.825 120.570 -0.051 0.000 2.226 544 I HA -0.295 3.880 4.170 0.009 0.000 0.245 544 I C 2.114 178.212 176.117 -0.032 0.000 1.100 544 I CA 1.425 62.702 61.300 -0.039 0.000 1.374 544 I CB -0.191 37.783 38.000 -0.043 0.000 1.057 544 I HN 0.123 nan 8.210 nan 0.000 0.413 545 K N 0.648 121.028 120.400 -0.034 0.000 2.209 545 K HA -0.198 4.128 4.320 0.009 0.000 0.204 545 K C 2.057 178.644 176.600 -0.022 0.000 1.048 545 K CA 1.147 57.418 56.287 -0.027 0.000 0.940 545 K CB -0.159 32.324 32.500 -0.028 0.000 0.729 545 K HN 0.198 nan 8.250 nan 0.000 0.451 546 K N 0.417 120.803 120.400 -0.024 0.000 2.211 546 K HA -0.049 4.277 4.320 0.009 0.000 0.203 546 K C 1.527 178.118 176.600 -0.016 0.000 1.050 546 K CA 0.650 56.926 56.287 -0.019 0.000 0.945 546 K CB 0.128 32.616 32.500 -0.020 0.000 0.732 546 K HN -0.057 nan 8.250 nan 0.000 0.451 547 L N 0.426 121.638 121.223 -0.018 0.000 2.558 547 L HA 0.194 4.539 4.340 0.009 0.000 0.225 547 L C 0.884 177.746 176.870 -0.013 0.000 1.128 547 L CA 0.679 55.510 54.840 -0.015 0.000 0.868 547 L CB -0.657 41.393 42.059 -0.016 0.000 1.006 547 L HN 0.174 nan 8.230 nan 0.000 0.454 548 I N 0.000 120.562 120.570 -0.014 0.000 2.984 548 I HA 0.000 4.175 4.170 0.009 0.000 0.288 548 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 548 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 548 I HN 0.000 nan 8.210 nan 0.000 0.494