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 2p13_1_A DATA FIRST_RESID 431 DATA SEQUENCE EKVVAEQQAD GTWLXDGWIS IRKASNLLEH DLVDEAERYS TLGGYLLWQF DATA SEQUENCE GYIPAAGEQI TVDGLIFEIV SVNKHNIGKV RVHRT 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 431 E HA 0.000 nan 4.350 nan 0.000 0.291 431 E C 0.000 176.612 176.600 0.020 0.000 1.382 431 E CA 0.000 56.408 56.400 0.013 0.000 0.976 431 E CB 0.000 29.705 29.700 0.009 0.000 0.812 432 K N 0.921 121.336 120.400 0.025 0.000 2.400 432 K HA 0.551 4.897 4.320 0.042 0.000 0.246 432 K C -0.775 175.854 176.600 0.048 0.000 0.995 432 K CA -0.717 55.591 56.287 0.034 0.000 0.840 432 K CB 2.322 34.841 32.500 0.032 0.000 1.293 432 K HN -0.186 nan 8.250 nan 0.000 0.445 433 V N 3.841 123.790 119.914 0.058 0.000 2.455 433 V HA 0.028 4.173 4.120 0.042 0.000 0.273 433 V C 1.064 177.214 176.094 0.095 0.000 1.045 433 V CA -0.145 62.200 62.300 0.075 0.000 0.976 433 V CB 0.919 32.786 31.823 0.074 0.000 0.993 433 V HN 0.728 nan 8.190 nan 0.000 0.475 434 V N 2.195 122.172 119.914 0.104 0.000 3.307 434 V HA 0.698 4.843 4.120 0.042 0.000 0.253 434 V C 0.665 176.844 176.094 0.141 0.000 1.149 434 V CA 0.798 63.169 62.300 0.119 0.000 1.112 434 V CB 0.211 32.096 31.823 0.104 0.000 0.777 434 V HN 0.918 nan 8.190 nan 0.000 0.464 435 A N 1.038 123.962 122.820 0.173 0.000 2.513 435 A HA 0.738 5.083 4.320 0.042 0.000 0.296 435 A C -0.833 176.962 177.584 0.351 0.000 1.052 435 A CA -0.202 51.997 52.037 0.271 0.000 0.714 435 A CB 1.244 20.371 19.000 0.212 0.000 1.279 435 A HN 0.691 nan 8.150 nan 0.000 0.397 436 E N 1.669 122.103 120.200 0.390 0.000 2.356 436 E HA 0.609 4.984 4.350 0.042 0.000 0.275 436 E C -1.093 175.450 176.600 -0.096 0.000 0.904 436 E CA -0.801 55.702 56.400 0.171 0.000 0.757 436 E CB 1.777 31.522 29.700 0.074 0.000 1.232 436 E HN 0.582 nan 8.360 nan 0.000 0.442 437 Q N 2.173 121.672 119.800 -0.502 0.000 2.333 437 Q HA 0.237 4.602 4.340 0.042 0.000 0.267 437 Q C -0.876 174.846 176.000 -0.462 0.000 1.012 437 Q CA -0.551 54.694 55.803 -0.930 0.000 0.824 437 Q CB 1.843 29.618 28.738 -1.604 0.000 1.290 437 Q HN 0.574 nan 8.270 nan 0.000 0.449 438 Q N 1.138 120.719 119.800 -0.365 0.000 2.318 438 Q HA 0.358 4.723 4.340 0.042 0.000 0.222 438 Q C 0.785 176.662 176.000 -0.204 0.000 1.003 438 Q CA 0.188 55.862 55.803 -0.214 0.000 0.936 438 Q CB 0.880 29.528 28.738 -0.151 0.000 1.204 438 Q HN 0.872 nan 8.270 nan 0.000 0.524 439 A N 1.458 124.196 122.820 -0.135 0.000 1.940 439 A HA -0.231 4.115 4.320 0.042 0.000 0.219 439 A C 1.449 178.972 177.584 -0.101 0.000 1.176 439 A CA 2.142 54.115 52.037 -0.107 0.000 0.631 439 A CB -0.624 18.331 19.000 -0.075 0.000 0.814 439 A HN 0.905 nan 8.150 nan 0.000 0.446 440 D N -2.095 118.245 120.400 -0.100 0.000 2.363 440 D HA 0.227 4.892 4.640 0.042 0.000 0.226 440 D C 1.208 177.454 176.300 -0.089 0.000 1.020 440 D CA 1.227 55.177 54.000 -0.082 0.000 0.892 440 D CB -0.526 40.231 40.800 -0.073 0.000 0.900 440 D HN 0.871 nan 8.370 nan 0.000 0.531 441 G N -0.780 107.932 108.800 -0.146 0.000 2.213 441 G HA2 -0.248 3.737 3.960 0.042 0.000 0.236 441 G HA3 -0.248 3.737 3.960 0.042 0.000 0.236 441 G C 0.463 175.237 174.900 -0.209 0.000 0.991 441 G CA 0.196 45.194 45.100 -0.170 0.000 0.629 441 G HN 0.471 nan 8.290 nan 0.000 0.517 442 T N 0.786 115.250 114.554 -0.151 0.000 2.930 442 T HA 0.378 4.753 4.350 0.042 0.000 0.306 442 T C -0.027 174.557 174.700 -0.192 0.000 1.045 442 T CA 0.468 62.526 62.100 -0.070 0.000 1.134 442 T CB 0.674 69.516 68.868 -0.043 0.000 0.961 442 T HN 0.289 nan 8.240 nan 0.000 0.545 443 W N 2.479 123.785 121.300 0.009 0.000 2.496 443 W HA 0.600 5.286 4.660 0.045 0.000 0.327 443 W C -0.461 176.074 176.519 0.026 0.000 1.086 443 W CA -0.753 56.600 57.345 0.013 0.000 1.222 443 W CB 0.774 30.237 29.460 0.006 0.000 1.304 443 W HN 0.358 nan 8.180 nan 0.000 0.547 447 G N 0.521 109.371 108.800 0.084 0.000 2.470 447 G HA2 -0.195 3.790 3.960 0.042 0.000 0.220 447 G HA3 -0.195 3.790 3.960 0.042 0.000 0.220 447 G C 0.765 175.584 174.900 -0.136 0.000 1.121 447 G CA 0.435 45.496 45.100 -0.065 0.000 0.766 447 G HN 0.549 nan 8.290 nan 0.000 0.553 448 W N 1.092 122.429 121.300 0.061 0.000 3.256 448 W HA 0.379 5.067 4.660 0.047 0.000 0.269 448 W C 1.440 177.983 176.519 0.039 0.000 1.310 448 W CA -1.044 56.332 57.345 0.051 0.000 1.673 448 W CB -0.077 29.412 29.460 0.048 0.000 1.115 448 W HN 0.097 nan 8.180 nan 0.000 0.686 449 I N -1.307 119.385 120.570 0.202 0.000 3.060 449 I HA 0.240 4.435 4.170 0.042 0.000 0.285 449 I C 0.944 177.114 176.117 0.088 0.000 1.190 449 I CA -0.194 61.183 61.300 0.129 0.000 1.363 449 I CB 0.598 38.644 38.000 0.077 0.000 1.396 449 I HN -0.323 nan 8.210 nan 0.000 0.607 450 S N 2.309 118.044 115.700 0.058 0.000 2.603 450 S HA 0.199 4.694 4.470 0.042 0.000 0.268 450 S C 0.836 175.432 174.600 -0.006 0.000 1.317 450 S CA -0.566 57.656 58.200 0.037 0.000 1.012 450 S CB 0.959 64.174 63.200 0.025 0.000 0.926 450 S HN 0.659 nan 8.310 nan 0.000 0.539 451 I N 2.859 123.423 120.570 -0.009 0.000 2.439 451 I HA 0.017 4.212 4.170 0.042 0.000 0.251 451 I C 2.245 178.311 176.117 -0.085 0.000 1.139 451 I CA 1.302 62.566 61.300 -0.061 0.000 1.438 451 I CB -0.364 37.636 38.000 -0.001 0.000 1.085 451 I HN 0.693 nan 8.210 nan 0.000 0.427 452 R N 0.942 121.406 120.500 -0.060 0.000 2.066 452 R HA -0.181 4.184 4.340 0.042 0.000 0.232 452 R C 2.379 178.635 176.300 -0.074 0.000 1.131 452 R CA 1.950 58.009 56.100 -0.068 0.000 0.955 452 R CB -0.472 29.797 30.300 -0.052 0.000 0.851 452 R HN 0.331 nan 8.270 nan 0.000 0.432 453 K N -0.321 120.042 120.400 -0.062 0.000 2.057 453 K HA -0.092 4.254 4.320 0.042 0.000 0.207 453 K C 1.913 178.434 176.600 -0.132 0.000 1.049 453 K CA 1.428 57.669 56.287 -0.077 0.000 0.931 453 K CB -0.267 32.204 32.500 -0.049 0.000 0.714 453 K HN 0.253 nan 8.250 nan 0.000 0.440 454 A N 0.813 123.558 122.820 -0.126 0.000 1.883 454 A HA -0.181 4.164 4.320 0.042 0.000 0.217 454 A C 2.207 179.688 177.584 -0.171 0.000 1.186 454 A CA 2.248 54.186 52.037 -0.166 0.000 0.624 454 A CB -0.863 18.081 19.000 -0.093 0.000 0.822 454 A HN 0.406 nan 8.150 nan 0.000 0.444 455 S N 0.137 115.759 115.700 -0.130 0.000 2.370 455 S HA -0.220 4.275 4.470 0.042 0.000 0.226 455 S C 1.808 176.349 174.600 -0.099 0.000 1.033 455 S CA 1.745 59.882 58.200 -0.104 0.000 1.011 455 S CB -0.652 62.479 63.200 -0.115 0.000 0.852 455 S HN 0.767 nan 8.310 nan 0.000 0.457 456 N N 0.916 119.551 118.700 -0.108 0.000 2.084 456 N HA 0.002 4.767 4.740 0.042 0.000 0.190 456 N C 1.692 177.135 175.510 -0.111 0.000 1.030 456 N CA 1.097 54.095 53.050 -0.087 0.000 0.849 456 N CB -0.247 38.197 38.487 -0.073 0.000 1.012 456 N HN 0.259 nan 8.380 nan 0.000 0.423 457 L N 0.251 121.339 121.223 -0.225 0.000 2.093 457 L HA -0.103 4.262 4.340 0.042 0.000 0.208 457 L C 1.676 178.339 176.870 -0.346 0.000 1.085 457 L CA 0.536 55.148 54.840 -0.380 0.000 0.755 457 L CB -0.157 41.381 42.059 -0.868 0.000 0.904 457 L HN 0.207 nan 8.230 nan 0.000 0.435 458 L N -0.337 120.697 121.223 -0.316 0.000 2.395 458 L HA -0.027 4.338 4.340 0.042 0.000 0.218 458 L C 0.848 177.722 176.870 0.007 0.000 1.130 458 L CA 0.852 55.598 54.840 -0.155 0.000 0.826 458 L CB -0.742 41.244 42.059 -0.122 0.000 0.941 458 L HN 0.283 nan 8.230 nan 0.000 0.451 459 E N -0.534 119.670 120.200 0.007 0.000 2.358 459 E HA -0.277 4.098 4.350 0.042 0.000 0.246 459 E C -0.249 176.423 176.600 0.120 0.000 1.127 459 E CA 0.429 56.859 56.400 0.050 0.000 0.726 459 E CB -1.881 27.858 29.700 0.066 0.000 1.272 459 E HN 0.520 nan 8.360 nan 0.000 0.390 460 H N 0.012 119.066 119.070 -0.026 0.000 3.099 460 H HA 0.182 4.761 4.556 0.038 0.000 0.342 460 H C -1.408 173.903 175.328 -0.027 0.000 1.054 460 H CA -0.761 55.281 56.048 -0.011 0.000 1.328 460 H CB 1.163 30.933 29.762 0.012 0.000 1.876 460 H HN 0.023 nan 8.280 nan 0.000 0.495 461 D N 4.840 124.942 120.400 -0.497 0.000 2.342 461 D HA 0.043 4.708 4.640 0.042 0.000 0.260 461 D C 0.616 176.730 176.300 -0.311 0.000 1.278 461 D CA 0.230 54.029 54.000 -0.335 0.000 0.910 461 D CB 0.545 41.188 40.800 -0.263 0.000 1.079 461 D HN 0.617 nan 8.370 nan 0.000 0.496 462 L N 3.111 124.220 121.223 -0.191 0.000 2.607 462 L HA 0.157 4.523 4.340 0.042 0.000 0.228 462 L C 0.450 177.244 176.870 -0.126 0.000 1.123 462 L CA -0.226 54.488 54.840 -0.211 0.000 0.890 462 L CB 0.421 42.187 42.059 -0.489 0.000 1.103 462 L HN 0.120 nan 8.230 nan 0.000 0.468 463 V N 0.645 120.502 119.914 -0.095 0.000 2.508 463 V HA 0.019 4.165 4.120 0.042 0.000 0.281 463 V C 0.117 176.146 176.094 -0.109 0.000 1.041 463 V CA -0.364 61.891 62.300 -0.076 0.000 1.016 463 V CB 1.122 32.879 31.823 -0.110 0.000 0.984 463 V HN 0.099 nan 8.190 nan 0.000 0.478 464 D N 3.633 123.861 120.400 -0.287 0.000 2.383 464 D HA 0.048 4.713 4.640 0.042 0.000 0.252 464 D C 1.201 177.317 176.300 -0.306 0.000 1.166 464 D CA 0.246 53.990 54.000 -0.428 0.000 0.879 464 D CB 0.994 41.143 40.800 -1.084 0.000 1.164 464 D HN 0.656 nan 8.370 nan 0.000 0.462 465 E N 2.323 122.410 120.200 -0.189 0.000 2.085 465 E HA -0.219 4.156 4.350 0.042 0.000 0.194 465 E C 1.108 177.613 176.600 -0.158 0.000 0.994 465 E CA 1.184 57.501 56.400 -0.139 0.000 0.801 465 E CB 0.062 29.712 29.700 -0.083 0.000 0.743 465 E HN 0.560 nan 8.360 nan 0.000 0.453 466 A N 0.508 123.214 122.820 -0.190 0.000 2.275 466 A HA 0.002 4.347 4.320 0.042 0.000 0.212 466 A C -0.118 177.331 177.584 -0.226 0.000 1.201 466 A CA -0.021 51.916 52.037 -0.167 0.000 0.843 466 A CB 0.221 19.151 19.000 -0.116 0.000 0.873 466 A HN 0.140 nan 8.150 nan 0.000 0.492 467 E N -0.402 119.596 120.200 -0.338 0.000 2.228 467 E HA -0.248 4.128 4.350 0.042 0.000 0.213 467 E C 0.499 176.873 176.600 -0.378 0.000 1.282 467 E CA 0.740 56.908 56.400 -0.388 0.000 0.707 467 E CB -1.613 27.946 29.700 -0.235 0.000 1.150 467 E HN 0.763 nan 8.360 nan 0.000 0.362 468 R N -0.559 119.621 120.500 -0.532 0.000 2.236 468 R HA -0.034 4.331 4.340 0.042 0.000 0.208 468 R C 0.874 176.998 176.300 -0.294 0.000 1.036 468 R CA 1.405 57.276 56.100 -0.381 0.000 1.001 468 R CB 0.096 30.168 30.300 -0.379 0.000 0.896 468 R HN 0.460 nan 8.270 nan 0.000 0.464 469 Y N -5.330 114.811 120.300 -0.265 0.000 2.588 469 Y HA 0.507 5.073 4.550 0.026 0.000 0.343 469 Y C 0.422 176.248 175.900 -0.124 0.000 1.065 469 Y CA -1.168 56.828 58.100 -0.173 0.000 1.038 469 Y CB 1.580 39.935 38.460 -0.175 0.000 1.297 469 Y HN -0.328 nan 8.280 nan 0.000 0.467 470 S N -0.181 115.600 115.700 0.135 0.000 2.631 470 S HA 0.196 4.692 4.470 0.042 0.000 0.246 470 S C 0.150 174.800 174.600 0.084 0.000 1.068 470 S CA 0.671 58.910 58.200 0.064 0.000 0.995 470 S CB -0.037 63.187 63.200 0.039 0.000 0.944 470 S HN 0.982 nan 8.310 nan 0.000 0.529 471 T N -0.366 114.237 114.554 0.081 0.000 2.926 471 T HA 0.566 4.941 4.350 0.042 0.000 0.289 471 T C 0.807 175.511 174.700 0.006 0.000 1.054 471 T CA -0.594 61.524 62.100 0.031 0.000 1.015 471 T CB 1.055 69.902 68.868 -0.034 0.000 1.167 471 T HN -0.001 nan 8.240 nan 0.000 0.526 472 L N 1.586 122.801 121.223 -0.013 0.000 2.046 472 L HA 0.222 4.587 4.340 0.042 0.000 0.208 472 L C 2.485 179.348 176.870 -0.012 0.000 1.077 472 L CA 2.592 57.429 54.840 -0.004 0.000 0.747 472 L CB -1.384 40.692 42.059 0.028 0.000 0.896 472 L HN 0.970 nan 8.230 nan 0.000 0.432 473 G N -1.014 107.728 108.800 -0.097 0.000 2.418 473 G HA2 -0.219 3.766 3.960 0.042 0.000 0.217 473 G HA3 -0.219 3.766 3.960 0.042 0.000 0.217 473 G C 1.517 176.339 174.900 -0.129 0.000 1.158 473 G CA 0.604 45.611 45.100 -0.155 0.000 0.771 473 G HN 0.600 nan 8.290 nan 0.000 0.545 474 G N -0.156 108.571 108.800 -0.121 0.000 2.418 474 G HA2 -0.273 3.713 3.960 0.042 0.000 0.217 474 G HA3 -0.273 3.713 3.960 0.042 0.000 0.217 474 G C 1.634 176.531 174.900 -0.005 0.000 1.158 474 G CA 1.147 46.228 45.100 -0.032 0.000 0.771 474 G HN 0.432 nan 8.290 nan 0.000 0.545 475 Y N 0.709 120.847 120.300 -0.270 0.000 2.114 475 Y HA -0.129 4.444 4.550 0.040 0.000 0.282 475 Y C 2.466 178.173 175.900 -0.322 0.000 1.165 475 Y CA 1.332 59.049 58.100 -0.639 0.000 1.148 475 Y CB -0.296 37.720 38.460 -0.740 0.000 0.972 475 Y HN 0.097 nan 8.280 nan 0.000 0.504 476 L N -0.095 120.959 121.223 -0.281 0.000 2.093 476 L HA -0.170 4.195 4.340 0.042 0.000 0.208 476 L C 2.348 179.167 176.870 -0.085 0.000 1.085 476 L CA 1.440 56.119 54.840 -0.268 0.000 0.755 476 L CB -1.212 40.821 42.059 -0.044 0.000 0.904 476 L HN 0.342 nan 8.230 nan 0.000 0.435 477 L N -2.771 118.423 121.223 -0.050 0.000 2.093 477 L HA -0.236 4.129 4.340 0.042 0.000 0.208 477 L C 2.375 179.234 176.870 -0.018 0.000 1.085 477 L CA 1.137 55.964 54.840 -0.023 0.000 0.755 477 L CB -0.566 41.481 42.059 -0.020 0.000 0.904 477 L HN 0.409 nan 8.230 nan 0.000 0.435 478 W N 0.572 121.735 121.300 -0.229 0.000 2.381 478 W HA -0.168 4.493 4.660 0.002 0.000 0.301 478 W C 2.634 178.969 176.519 -0.307 0.000 1.205 478 W CA 1.041 58.263 57.345 -0.206 0.000 1.285 478 W CB 0.008 29.386 29.460 -0.138 0.000 1.133 478 W HN 0.049 nan 8.180 nan 0.000 0.521 479 Q N -0.283 119.240 119.800 -0.461 0.000 2.061 479 Q HA -0.204 4.161 4.340 0.042 0.000 0.204 479 Q C 2.166 177.758 176.000 -0.679 0.000 0.984 479 Q CA 1.979 57.336 55.803 -0.742 0.000 0.846 479 Q CB -1.221 26.989 28.738 -0.880 0.000 0.902 479 Q HN 0.408 nan 8.270 nan 0.000 0.421 480 F N -0.309 119.332 119.950 -0.515 0.000 2.206 480 F HA 0.044 4.600 4.527 0.049 0.000 0.298 480 F C 1.817 177.280 175.800 -0.562 0.000 1.090 480 F CA 1.164 58.773 58.000 -0.651 0.000 1.323 480 F CB -0.364 38.029 39.000 -1.012 0.000 1.028 480 F HN 0.298 nan 8.300 nan 0.000 0.492 481 G N -0.396 108.267 108.800 -0.228 0.000 2.153 481 G HA2 -0.317 3.668 3.960 0.042 0.000 0.252 481 G HA3 -0.317 3.668 3.960 0.042 0.000 0.252 481 G C -0.170 174.768 174.900 0.064 0.000 0.994 481 G CA 0.612 45.654 45.100 -0.095 0.000 0.698 481 G HN 0.604 nan 8.290 nan 0.000 0.521 482 Y N -3.124 117.191 120.300 0.025 0.000 2.764 482 Y HA 0.717 5.292 4.550 0.041 0.000 0.331 482 Y C -0.218 175.643 175.900 -0.064 0.000 1.280 482 Y CA -2.293 55.795 58.100 -0.021 0.000 1.065 482 Y CB 0.713 39.151 38.460 -0.036 0.000 1.319 482 Y HN 0.065 nan 8.280 nan 0.000 0.453 483 I N 4.625 125.282 120.570 0.145 0.000 2.308 483 I HA 0.275 4.471 4.170 0.042 0.000 0.293 483 I C -2.144 173.973 176.117 0.000 0.000 1.078 483 I CA -1.681 59.616 61.300 -0.004 0.000 1.292 483 I CB 0.614 38.618 38.000 0.007 0.000 1.423 483 I HN 0.366 nan 8.210 nan 0.000 0.493 484 P HA 0.275 nan 4.420 nan 0.000 0.276 484 P C -0.632 176.548 177.300 -0.199 0.000 1.261 484 P CA -0.460 62.392 63.100 -0.412 0.000 0.800 484 P CB 1.089 32.038 31.700 -1.252 0.000 1.066 485 A N 0.906 123.643 122.820 -0.137 0.000 2.279 485 A HA 0.581 4.926 4.320 0.042 0.000 0.303 485 A C 0.360 177.901 177.584 -0.072 0.000 1.108 485 A CA -0.387 51.601 52.037 -0.081 0.000 0.830 485 A CB -0.244 18.729 19.000 -0.044 0.000 1.106 485 A HN 0.651 nan 8.150 nan 0.000 0.493 486 A N -0.134 122.666 122.820 -0.034 0.000 2.598 486 A HA 0.418 4.764 4.320 0.042 0.000 0.239 486 A C 1.642 179.235 177.584 0.015 0.000 1.032 486 A CA 1.268 53.304 52.037 -0.002 0.000 0.760 486 A CB -0.921 18.083 19.000 0.007 0.000 0.946 486 A HN 2.776 nan 8.150 nan 0.000 0.512 487 G N 1.479 110.304 108.800 0.041 0.000 2.258 487 G HA2 -0.199 3.786 3.960 0.042 0.000 0.233 487 G HA3 -0.199 3.786 3.960 0.042 0.000 0.233 487 G C 0.132 175.087 174.900 0.092 0.000 1.006 487 G CA 0.329 45.465 45.100 0.061 0.000 0.620 487 G HN 0.910 nan 8.290 nan 0.000 0.511 488 E N 0.833 121.084 120.200 0.086 0.000 2.404 488 E HA 0.494 4.869 4.350 0.042 0.000 0.261 488 E C 0.178 176.957 176.600 0.298 0.000 1.074 488 E CA 0.420 56.922 56.400 0.171 0.000 0.917 488 E CB 0.450 30.189 29.700 0.064 0.000 0.965 488 E HN 0.571 nan 8.360 nan 0.000 0.433 489 Q N 0.948 120.955 119.800 0.345 0.000 2.416 489 Q HA 0.578 4.943 4.340 0.042 0.000 0.281 489 Q C -1.127 174.953 176.000 0.132 0.000 1.067 489 Q CA -0.654 55.306 55.803 0.262 0.000 0.809 489 Q CB 2.419 31.258 28.738 0.167 0.000 1.418 489 Q HN 0.402 nan 8.270 nan 0.000 0.411 490 I N 0.660 121.259 120.570 0.048 0.000 2.545 490 I HA 0.402 4.597 4.170 0.042 0.000 0.292 490 I C -0.946 175.215 176.117 0.074 0.000 1.040 490 I CA -0.267 60.966 61.300 -0.111 0.000 1.068 490 I CB 2.466 40.201 38.000 -0.441 0.000 1.251 490 I HN 0.544 nan 8.210 nan 0.000 0.424 491 T N 5.515 120.079 114.554 0.017 0.000 2.771 491 T HA 0.604 4.980 4.350 0.042 0.000 0.281 491 T C -0.675 174.059 174.700 0.056 0.000 0.982 491 T CA -0.552 61.577 62.100 0.049 0.000 0.978 491 T CB 1.342 70.206 68.868 -0.007 0.000 0.930 491 T HN 0.192 nan 8.240 nan 0.000 0.447 492 V N 3.044 123.037 119.914 0.131 0.000 2.482 492 V HA 0.301 4.446 4.120 0.042 0.000 0.295 492 V C -0.401 175.704 176.094 0.018 0.000 1.026 492 V CA -1.100 61.274 62.300 0.124 0.000 0.856 492 V CB 1.376 33.349 31.823 0.251 0.000 1.001 492 V HN 0.992 nan 8.190 nan 0.000 0.424 493 D N 3.769 124.157 120.400 -0.020 0.000 2.701 493 D HA -0.203 4.463 4.640 0.042 0.000 0.235 493 D C 1.287 177.468 176.300 -0.198 0.000 1.155 493 D CA 1.734 55.662 54.000 -0.119 0.000 0.649 493 D CB -1.094 39.581 40.800 -0.209 0.000 1.050 493 D HN 1.593 nan 8.370 nan 0.000 0.425 494 G N -1.104 107.625 108.800 -0.118 0.000 2.136 494 G HA2 -0.291 3.695 3.960 0.042 0.000 0.242 494 G HA3 -0.291 3.695 3.960 0.042 0.000 0.242 494 G C 0.121 174.923 174.900 -0.163 0.000 0.989 494 G CA 0.286 45.314 45.100 -0.121 0.000 0.682 494 G HN 0.487 nan 8.290 nan 0.000 0.522 495 L N 0.309 121.431 121.223 -0.167 0.000 2.341 495 L HA 0.665 5.030 4.340 0.042 0.000 0.278 495 L C 0.411 177.132 176.870 -0.248 0.000 1.005 495 L CA -1.090 53.595 54.840 -0.259 0.000 0.818 495 L CB 1.806 43.693 42.059 -0.287 0.000 1.259 495 L HN 0.050 nan 8.230 nan 0.000 0.418 496 I N 3.029 123.347 120.570 -0.420 0.000 2.321 496 I HA 0.298 4.493 4.170 0.042 0.000 0.291 496 I C -0.908 175.021 176.117 -0.314 0.000 0.998 496 I CA -0.193 60.928 61.300 -0.299 0.000 1.227 496 I CB 1.035 38.751 38.000 -0.473 0.000 1.368 496 I HN 0.353 nan 8.210 nan 0.000 0.466 497 F N 5.152 125.099 119.950 -0.006 0.000 2.388 497 F HA 0.356 4.912 4.527 0.048 0.000 0.358 497 F C 0.492 176.354 175.800 0.103 0.000 1.122 497 F CA -0.545 57.493 58.000 0.064 0.000 1.056 497 F CB 1.125 40.166 39.000 0.068 0.000 1.155 497 F HN 0.412 nan 8.300 nan 0.000 0.461 498 E N 4.480 124.833 120.200 0.255 0.000 2.151 498 E HA 0.307 4.682 4.350 0.042 0.000 0.275 498 E C -0.702 176.015 176.600 0.194 0.000 0.936 498 E CA -0.752 55.778 56.400 0.217 0.000 0.777 498 E CB 1.221 31.027 29.700 0.177 0.000 1.108 498 E HN 0.395 nan 8.360 nan 0.000 0.401 499 I N 5.345 126.018 120.570 0.172 0.000 2.517 499 I HA -0.036 4.160 4.170 0.042 0.000 0.285 499 I C 1.214 177.378 176.117 0.079 0.000 1.106 499 I CA 0.234 61.600 61.300 0.110 0.000 1.402 499 I CB 0.943 38.962 38.000 0.032 0.000 1.399 499 I HN 0.473 nan 8.210 nan 0.000 0.535 500 V N 4.845 124.805 119.914 0.077 0.000 2.672 500 V HA 0.040 4.185 4.120 0.042 0.000 0.242 500 V C 0.843 176.962 176.094 0.042 0.000 1.059 500 V CA 0.997 63.334 62.300 0.061 0.000 1.081 500 V CB 0.285 32.150 31.823 0.071 0.000 0.752 500 V HN 0.903 nan 8.190 nan 0.000 0.472 501 S N -1.102 114.623 115.700 0.041 0.000 2.556 501 S HA 0.782 5.277 4.470 0.042 0.000 0.271 501 S C -1.299 173.311 174.600 0.015 0.000 1.135 501 S CA -0.591 57.625 58.200 0.027 0.000 0.858 501 S CB 2.418 65.640 63.200 0.038 0.000 1.114 501 S HN -0.042 nan 8.310 nan 0.000 0.468 502 V N 2.484 122.398 119.914 -0.000 0.000 2.789 502 V HA 0.645 4.791 4.120 0.042 0.000 0.311 502 V C -0.522 175.563 176.094 -0.014 0.000 1.073 502 V CA -0.781 61.509 62.300 -0.016 0.000 0.921 502 V CB 1.698 33.495 31.823 -0.043 0.000 1.009 502 V HN 1.144 nan 8.190 nan 0.000 0.426 503 N N 2.505 121.196 118.700 -0.015 0.000 3.100 503 N HA 0.504 5.270 4.740 0.042 0.000 0.344 503 N C 0.123 175.558 175.510 -0.125 0.000 1.413 503 N CA -0.912 52.112 53.050 -0.044 0.000 0.752 503 N CB 0.875 39.369 38.487 0.011 0.000 1.519 503 N HN 0.250 nan 8.380 nan 0.000 0.620 504 K N -1.192 119.026 120.400 -0.303 0.000 2.432 504 K HA 0.108 4.453 4.320 0.042 0.000 0.196 504 K C 0.461 176.818 176.600 -0.406 0.000 1.038 504 K CA 0.933 56.981 56.287 -0.398 0.000 0.986 504 K CB -0.188 32.018 32.500 -0.490 0.000 0.782 504 K HN 0.498 nan 8.250 nan 0.000 0.485 505 H N -1.891 117.260 119.070 0.136 0.000 3.058 505 H HA 0.287 4.868 4.556 0.041 0.000 0.258 505 H C -0.021 175.384 175.328 0.127 0.000 1.015 505 H CA -0.086 56.079 56.048 0.195 0.000 1.210 505 H CB 0.564 30.530 29.762 0.341 0.000 1.481 505 H HN 0.041 nan 8.280 nan 0.000 0.492 506 N N -0.219 118.533 118.700 0.087 0.000 3.185 506 N HA 0.152 4.917 4.740 0.042 0.000 0.238 506 N C -1.135 174.313 175.510 -0.103 0.000 1.451 506 N CA -0.598 52.364 53.050 -0.147 0.000 0.888 506 N CB 1.296 39.426 38.487 -0.594 0.000 1.413 506 N HN -0.111 nan 8.380 nan 0.000 0.511 507 I N 1.156 121.635 120.570 -0.151 0.000 2.815 507 I HA 0.138 4.333 4.170 0.042 0.000 0.291 507 I C 1.668 177.757 176.117 -0.047 0.000 1.209 507 I CA 0.646 61.896 61.300 -0.084 0.000 1.431 507 I CB 0.441 38.396 38.000 -0.074 0.000 1.351 507 I HN 0.679 nan 8.210 nan 0.000 0.585 508 G N 5.097 113.908 108.800 0.017 0.000 3.226 508 G HA2 0.163 4.148 3.960 0.042 0.000 0.190 508 G HA3 0.163 4.148 3.960 0.042 0.000 0.190 508 G C -0.257 174.693 174.900 0.083 0.000 1.988 508 G CA -0.160 44.984 45.100 0.074 0.000 0.859 508 G HN 0.386 nan 8.290 nan 0.000 0.631 509 K N -0.291 120.160 120.400 0.085 0.000 2.205 509 K HA 0.562 4.907 4.320 0.042 0.000 0.279 509 K C -0.733 175.930 176.600 0.106 0.000 1.027 509 K CA -0.031 56.316 56.287 0.100 0.000 0.932 509 K CB 1.681 34.236 32.500 0.092 0.000 1.032 509 K HN 0.079 nan 8.250 nan 0.000 0.466 510 V N 3.511 123.506 119.914 0.134 0.000 2.540 510 V HA 0.457 4.603 4.120 0.042 0.000 0.302 510 V C -0.407 175.793 176.094 0.177 0.000 1.035 510 V CA -0.956 61.446 62.300 0.170 0.000 0.873 510 V CB 1.723 33.677 31.823 0.219 0.000 0.992 510 V HN 0.617 nan 8.190 nan 0.000 0.428 511 R N 3.143 123.744 120.500 0.168 0.000 2.295 511 R HA 0.750 5.116 4.340 0.042 0.000 0.324 511 R C -1.615 174.778 176.300 0.154 0.000 0.968 511 R CA -0.324 55.871 56.100 0.158 0.000 0.837 511 R CB 1.640 32.014 30.300 0.124 0.000 1.133 511 R HN 0.580 nan 8.270 nan 0.000 0.450 512 V N 5.699 125.695 119.914 0.137 0.000 2.487 512 V HA 0.431 4.577 4.120 0.042 0.000 0.298 512 V C -0.327 175.828 176.094 0.101 0.000 1.028 512 V CA -0.745 61.534 62.300 -0.036 0.000 0.860 512 V CB 1.353 33.046 31.823 -0.217 0.000 0.991 512 V HN 0.890 nan 8.190 nan 0.000 0.427 513 H N 3.349 122.354 119.070 -0.110 0.000 2.985 513 H HA 0.623 5.206 4.556 0.044 0.000 0.360 513 H C -0.988 174.289 175.328 -0.085 0.000 1.221 513 H CA -1.205 54.812 56.048 -0.051 0.000 1.121 513 H CB 1.663 31.409 29.762 -0.027 0.000 1.854 513 H HN 0.483 nan 8.280 nan 0.000 0.551 514 R N 0.883 121.342 120.500 -0.069 0.000 2.531 514 R HA 0.425 4.790 4.340 0.042 0.000 0.273 514 R C -0.326 175.885 176.300 -0.149 0.000 1.070 514 R CA 0.574 56.595 56.100 -0.132 0.000 1.112 514 R CB 0.788 31.066 30.300 -0.038 0.000 1.049 514 R HN 0.982 nan 8.270 nan 0.000 0.508 515 T N 0.000 114.463 114.554 -0.152 0.000 3.816 515 T HA 0.000 4.375 4.350 0.042 0.000 0.228 515 T CA 0.000 62.047 62.100 -0.089 0.000 1.349 515 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 515 T HN 0.000 nan 8.240 nan 0.000 0.658