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 1i27_1_A DATA FIRST_RESID 445 DATA SEQUENCE GPLGSGDVQV TEDAVRRYLT RKPMTTKDLL KKFQTKKTGL SSEQTVNVLA DATA SEQUENCE QILKRLNPER KMINDKMHFS LKE 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 445 G HA2 0.000 nan 3.960 nan 0.000 0.000 445 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 445 G C 0.000 174.901 174.900 0.001 0.000 0.000 445 G CA 0.000 45.102 45.100 0.003 0.000 0.000 446 P HA 0.323 nan 4.420 nan 0.000 0.265 446 P C 0.933 178.234 177.300 0.002 0.000 1.193 446 P CA 0.075 63.176 63.100 0.002 0.000 0.765 446 P CB 0.374 32.076 31.700 0.003 0.000 0.823 447 L N 1.026 122.250 121.223 0.001 0.000 4.179 447 L HA -0.325 4.015 4.340 0.000 0.000 0.418 447 L C 1.178 178.049 176.870 0.001 0.000 1.168 447 L CA 0.802 55.643 54.840 0.001 0.000 0.972 447 L CB -2.596 39.464 42.059 0.001 0.000 2.005 447 L HN 0.878 nan 8.230 nan 0.000 0.935 448 G N -0.854 107.946 108.800 0.001 0.000 2.176 448 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 448 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 448 G C 0.387 175.289 174.900 0.003 0.000 0.979 448 G CA 0.601 45.702 45.100 0.001 0.000 0.641 448 G HN 0.916 nan 8.290 nan 0.000 0.530 449 S N -0.326 115.376 115.700 0.003 0.000 2.584 449 S HA 0.748 5.218 4.470 0.000 0.000 0.270 449 S C 0.590 175.194 174.600 0.005 0.000 1.346 449 S CA 0.767 58.970 58.200 0.006 0.000 1.018 449 S CB 2.211 65.414 63.200 0.005 0.000 0.899 449 S HN 2.166 nan 8.310 nan 0.000 0.542 450 G N 0.549 109.355 108.800 0.010 0.000 2.325 450 G HA2 0.395 4.355 3.960 0.000 0.000 0.297 450 G HA3 0.395 4.355 3.960 0.000 0.000 0.297 450 G C -2.150 172.763 174.900 0.023 0.000 1.448 450 G CA -1.093 44.011 45.100 0.005 0.000 0.838 450 G HN 0.714 nan 8.290 nan 0.000 0.579 451 D N -0.417 119.995 120.400 0.020 0.000 2.455 451 D HA 0.309 4.949 4.640 0.000 0.000 0.241 451 D C 1.588 177.966 176.300 0.131 0.000 1.138 451 D CA 0.649 54.706 54.000 0.095 0.000 0.877 451 D CB 1.996 42.895 40.800 0.163 0.000 1.187 451 D HN 0.737 nan 8.370 nan 0.000 0.451 452 V N -0.920 119.068 119.914 0.123 0.000 3.643 452 V HA 0.191 4.311 4.120 0.000 0.000 0.280 452 V C 0.161 176.322 176.094 0.111 0.000 1.351 452 V CA 0.220 62.581 62.300 0.103 0.000 1.073 452 V CB -0.466 31.394 31.823 0.062 0.000 0.863 452 V HN 0.396 nan 8.190 nan 0.000 0.436 453 Q N 0.218 120.104 119.800 0.143 0.000 2.394 453 Q HA 0.684 5.024 4.340 0.000 0.000 0.273 453 Q C -1.513 174.565 176.000 0.129 0.000 1.089 453 Q CA -0.801 55.062 55.803 0.101 0.000 0.812 453 Q CB 3.342 32.116 28.738 0.060 0.000 1.353 453 Q HN 0.234 nan 8.270 nan 0.000 0.438 454 V N 2.034 121.918 119.914 -0.050 0.000 2.304 454 V HA 0.415 4.535 4.120 0.000 0.000 0.269 454 V C -0.028 175.925 176.094 -0.236 0.000 1.036 454 V CA -0.329 61.751 62.300 -0.366 0.000 0.840 454 V CB 0.428 31.927 31.823 -0.539 0.000 1.036 454 V HN 0.913 nan 8.190 nan 0.000 0.466 455 T N -0.377 114.094 114.554 -0.139 0.000 2.906 455 T HA 0.425 4.775 4.350 0.000 0.000 0.295 455 T C 0.741 175.422 174.700 -0.033 0.000 1.075 455 T CA -0.519 61.545 62.100 -0.060 0.000 1.005 455 T CB 2.321 71.191 68.868 0.002 0.000 1.136 455 T HN 0.505 nan 8.240 nan 0.000 0.498 456 E N 0.414 120.595 120.200 -0.033 0.000 2.085 456 E HA -0.242 4.108 4.350 0.000 0.000 0.194 456 E C 1.012 177.621 176.600 0.016 0.000 0.994 456 E CA 1.895 58.286 56.400 -0.015 0.000 0.801 456 E CB -0.123 29.563 29.700 -0.023 0.000 0.743 456 E HN 0.680 nan 8.360 nan 0.000 0.453 457 D N 0.150 120.559 120.400 0.015 0.000 2.123 457 D HA -0.176 4.464 4.640 0.000 0.000 0.196 457 D C 1.808 178.125 176.300 0.028 0.000 0.992 457 D CA 1.465 55.474 54.000 0.015 0.000 0.833 457 D CB -0.370 40.434 40.800 0.007 0.000 0.954 457 D HN 0.323 nan 8.370 nan 0.000 0.455 458 A N 0.568 123.440 122.820 0.087 0.000 1.898 458 A HA -0.109 4.211 4.320 0.000 0.000 0.216 458 A C 2.555 180.280 177.584 0.235 0.000 1.181 458 A CA 1.121 53.247 52.037 0.149 0.000 0.620 458 A CB -0.712 18.522 19.000 0.391 0.000 0.819 458 A HN 0.143 nan 8.150 nan 0.000 0.442 459 V N 0.257 120.357 119.914 0.310 0.000 2.343 459 V HA -0.259 3.861 4.120 0.000 0.000 0.247 459 V C 2.654 178.860 176.094 0.186 0.000 1.051 459 V CA 2.271 64.768 62.300 0.327 0.000 1.036 459 V CB -0.841 31.082 31.823 0.166 0.000 0.654 459 V HN 0.694 nan 8.190 nan 0.000 0.451 460 R N 0.151 120.703 120.500 0.087 0.000 2.091 460 R HA -0.181 4.159 4.340 0.000 0.000 0.238 460 R C 2.532 178.845 176.300 0.021 0.000 1.136 460 R CA 1.693 57.821 56.100 0.047 0.000 0.959 460 R CB -0.224 30.087 30.300 0.019 0.000 0.856 460 R HN 0.426 nan 8.270 nan 0.000 0.437 461 R N -0.812 119.657 120.500 -0.051 0.000 2.083 461 R HA -0.188 4.152 4.340 0.000 0.000 0.237 461 R C 2.212 178.429 176.300 -0.137 0.000 1.137 461 R CA 2.040 58.049 56.100 -0.151 0.000 0.951 461 R CB -0.483 29.639 30.300 -0.296 0.000 0.851 461 R HN 0.317 nan 8.270 nan 0.000 0.434 462 Y N 0.651 120.977 120.300 0.044 0.000 2.163 462 Y HA -0.103 4.448 4.550 0.001 0.000 0.288 462 Y C 2.176 178.109 175.900 0.055 0.000 1.136 462 Y CA 0.958 59.081 58.100 0.038 0.000 1.147 462 Y CB -0.357 38.127 38.460 0.041 0.000 0.987 462 Y HN -0.016 nan 8.280 nan 0.000 0.509 463 L N -1.224 120.131 121.223 0.220 0.000 2.376 463 L HA -0.135 4.205 4.340 0.000 0.000 0.219 463 L C 2.313 179.253 176.870 0.117 0.000 1.133 463 L CA 1.432 56.374 54.840 0.170 0.000 0.816 463 L CB -0.559 41.594 42.059 0.157 0.000 0.933 463 L HN 0.208 nan 8.230 nan 0.000 0.449 464 T N -0.633 113.971 114.554 0.083 0.000 3.055 464 T HA -0.051 4.299 4.350 0.000 0.000 0.265 464 T C 1.982 176.713 174.700 0.053 0.000 1.111 464 T CA 0.891 63.023 62.100 0.054 0.000 1.118 464 T CB 0.094 68.980 68.868 0.029 0.000 0.909 464 T HN 0.278 nan 8.240 nan 0.000 0.501 465 R N 0.824 121.365 120.500 0.068 0.000 2.080 465 R HA 0.167 4.507 4.340 0.000 0.000 0.222 465 R C 0.575 176.918 176.300 0.071 0.000 1.107 465 R CA 0.828 56.968 56.100 0.065 0.000 0.980 465 R CB 0.144 30.495 30.300 0.084 0.000 0.879 465 R HN 0.426 nan 8.270 nan 0.000 0.439 466 K N -0.533 119.924 120.400 0.094 0.000 2.625 466 K HA 0.332 4.652 4.320 0.000 0.000 0.284 466 K C -3.255 173.414 176.600 0.116 0.000 0.984 466 K CA -1.917 54.421 56.287 0.086 0.000 0.865 466 K CB 1.984 34.529 32.500 0.075 0.000 1.468 466 K HN -0.308 nan 8.250 nan 0.000 0.407 467 P HA 0.172 nan 4.420 nan 0.000 0.268 467 P C -0.837 176.608 177.300 0.243 0.000 1.205 467 P CA -0.036 63.161 63.100 0.162 0.000 0.771 467 P CB 0.439 32.195 31.700 0.093 0.000 0.858 468 M N 0.892 120.648 119.600 0.261 0.000 2.484 468 M HA 0.299 4.779 4.480 0.000 0.000 0.289 468 M C 0.254 176.595 176.300 0.068 0.000 1.206 468 M CA -0.615 54.792 55.300 0.179 0.000 0.892 468 M CB 2.184 34.869 32.600 0.142 0.000 1.712 468 M HN 0.276 nan 8.290 nan 0.000 0.462 469 T N -1.889 112.565 114.554 -0.167 0.000 2.788 469 T HA 0.307 4.657 4.350 0.000 0.000 0.280 469 T C 1.042 175.783 174.700 0.068 0.000 0.984 469 T CA -0.159 61.831 62.100 -0.182 0.000 0.972 469 T CB 0.732 69.390 68.868 -0.349 0.000 1.039 469 T HN 0.663 nan 8.240 nan 0.000 0.530 470 T N 0.126 114.762 114.554 0.137 0.000 2.720 470 T HA -0.102 4.248 4.350 0.000 0.000 0.268 470 T C 1.858 176.591 174.700 0.056 0.000 1.037 470 T CA 1.629 63.811 62.100 0.137 0.000 1.144 470 T CB -0.369 68.588 68.868 0.147 0.000 0.864 470 T HN 0.745 nan 8.240 nan 0.000 0.444 471 K N 0.816 121.223 120.400 0.011 0.000 2.063 471 K HA -0.181 4.139 4.320 0.000 0.000 0.208 471 K C 1.783 178.375 176.600 -0.014 0.000 1.048 471 K CA 1.722 58.006 56.287 -0.005 0.000 0.928 471 K CB -0.120 32.366 32.500 -0.024 0.000 0.713 471 K HN 0.194 nan 8.250 nan 0.000 0.442 472 D N 0.908 121.291 120.400 -0.029 0.000 2.117 472 D HA -0.167 4.473 4.640 0.000 0.000 0.197 472 D C 2.034 178.292 176.300 -0.069 0.000 0.987 472 D CA 1.070 55.043 54.000 -0.046 0.000 0.829 472 D CB -0.155 40.624 40.800 -0.036 0.000 0.961 472 D HN 0.250 nan 8.370 nan 0.000 0.460 473 L N 0.300 121.518 121.223 -0.009 0.000 2.056 473 L HA -0.119 4.221 4.340 0.000 0.000 0.207 473 L C 2.568 179.494 176.870 0.092 0.000 1.078 473 L CA 0.521 55.372 54.840 0.019 0.000 0.749 473 L CB -0.290 41.854 42.059 0.142 0.000 0.901 473 L HN 0.015 nan 8.230 nan 0.000 0.433 474 L N -0.380 120.902 121.223 0.098 0.000 2.127 474 L HA -0.243 4.098 4.340 0.000 0.000 0.211 474 L C 2.523 179.427 176.870 0.057 0.000 1.089 474 L CA 1.294 56.211 54.840 0.128 0.000 0.757 474 L CB -0.474 41.626 42.059 0.068 0.000 0.899 474 L HN 0.221 nan 8.230 nan 0.000 0.434 475 K N -0.206 120.173 120.400 -0.034 0.000 2.280 475 K HA -0.135 4.185 4.320 0.000 0.000 0.202 475 K C 1.798 178.296 176.600 -0.171 0.000 1.047 475 K CA 0.739 56.978 56.287 -0.080 0.000 0.942 475 K CB 0.041 32.485 32.500 -0.093 0.000 0.739 475 K HN 0.180 nan 8.250 nan 0.000 0.457 476 K N -0.018 120.180 120.400 -0.336 0.000 2.365 476 K HA 0.028 4.348 4.320 0.000 0.000 0.197 476 K C 0.175 176.369 176.600 -0.676 0.000 1.042 476 K CA 0.628 56.532 56.287 -0.637 0.000 0.987 476 K CB 0.211 31.956 32.500 -1.258 0.000 0.779 476 K HN 0.067 nan 8.250 nan 0.000 0.484 477 F N 2.272 122.196 119.950 -0.044 0.000 2.363 477 F HA 0.242 4.769 4.527 -0.000 0.000 0.366 477 F C 0.314 176.110 175.800 -0.007 0.000 1.083 477 F CA -0.884 57.114 58.000 -0.003 0.000 1.176 477 F CB 0.953 39.954 39.000 0.002 0.000 1.432 477 F HN -0.313 nan 8.300 nan 0.000 0.482 478 Q N 1.197 121.057 119.800 0.100 0.000 2.241 478 Q HA 0.227 4.567 4.340 0.000 0.000 0.254 478 Q C 1.140 177.179 176.000 0.066 0.000 0.917 478 Q CA -0.115 55.723 55.803 0.059 0.000 0.919 478 Q CB 1.935 30.684 28.738 0.017 0.000 1.237 478 Q HN 0.540 nan 8.270 nan 0.000 0.434 479 T N 2.227 116.811 114.554 0.050 0.000 2.737 479 T HA -0.227 4.123 4.350 0.000 0.000 0.269 479 T C 1.562 176.282 174.700 0.033 0.000 1.040 479 T CA 1.981 64.105 62.100 0.040 0.000 1.142 479 T CB 0.038 68.923 68.868 0.028 0.000 0.861 479 T HN 0.621 nan 8.240 nan 0.000 0.456 480 K N 0.810 121.226 120.400 0.027 0.000 2.280 480 K HA -0.066 4.254 4.320 0.000 0.000 0.202 480 K C 1.954 178.569 176.600 0.025 0.000 1.047 480 K CA 1.088 57.387 56.287 0.021 0.000 0.942 480 K CB 0.067 32.575 32.500 0.014 0.000 0.739 480 K HN 0.114 nan 8.250 nan 0.000 0.457 481 K N 0.394 120.815 120.400 0.035 0.000 2.244 481 K HA 0.030 4.350 4.320 0.000 0.000 0.200 481 K C 2.270 178.901 176.600 0.052 0.000 1.052 481 K CA 1.621 57.932 56.287 0.041 0.000 0.980 481 K CB 0.071 32.598 32.500 0.044 0.000 0.838 481 K HN 0.473 nan 8.250 nan 0.000 0.481 482 T N -2.587 112.006 114.554 0.065 0.000 3.044 482 T HA 0.151 4.501 4.350 0.000 0.000 0.255 482 T C 1.552 176.278 174.700 0.042 0.000 1.073 482 T CA 0.975 63.115 62.100 0.068 0.000 1.125 482 T CB 0.105 69.028 68.868 0.092 0.000 0.908 482 T HN 0.297 nan 8.240 nan 0.000 0.480 483 G N 1.416 110.237 108.800 0.035 0.000 2.184 483 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 483 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 483 G C -0.045 174.867 174.900 0.019 0.000 0.975 483 G CA 0.385 45.499 45.100 0.024 0.000 0.642 483 G HN 0.648 nan 8.290 nan 0.000 0.536 484 L N 1.721 122.958 121.223 0.023 0.000 2.334 484 L HA 0.562 4.902 4.340 0.000 0.000 0.277 484 L C 1.470 178.349 176.870 0.015 0.000 1.075 484 L CA -0.243 54.605 54.840 0.014 0.000 0.804 484 L CB 1.498 43.562 42.059 0.007 0.000 1.174 484 L HN 0.399 nan 8.230 nan 0.000 0.438 485 S N 0.337 116.042 115.700 0.008 0.000 2.596 485 S HA 0.026 4.496 4.470 0.000 0.000 0.260 485 S C 1.267 175.873 174.600 0.009 0.000 1.336 485 S CA -0.145 58.060 58.200 0.008 0.000 0.993 485 S CB 1.188 64.390 63.200 0.003 0.000 0.923 485 S HN 0.753 nan 8.310 nan 0.000 0.567 486 S N 0.167 115.874 115.700 0.011 0.000 2.382 486 S HA -0.201 4.269 4.470 0.000 0.000 0.228 486 S C 1.680 176.282 174.600 0.003 0.000 1.027 486 S CA 1.269 59.476 58.200 0.012 0.000 0.991 486 S CB -0.864 62.343 63.200 0.012 0.000 0.823 486 S HN 0.862 nan 8.310 nan 0.000 0.469 487 E N 1.765 121.965 120.200 -0.001 0.000 2.051 487 E HA -0.152 4.198 4.350 0.000 0.000 0.192 487 E C 2.259 178.851 176.600 -0.013 0.000 0.991 487 E CA 1.622 58.019 56.400 -0.006 0.000 0.799 487 E CB -0.593 29.104 29.700 -0.005 0.000 0.748 487 E HN 0.736 nan 8.360 nan 0.000 0.449 488 Q N -0.659 119.133 119.800 -0.013 0.000 2.124 488 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 488 Q C 2.160 178.138 176.000 -0.037 0.000 0.977 488 Q CA 1.988 57.777 55.803 -0.022 0.000 0.850 488 Q CB -0.115 28.613 28.738 -0.018 0.000 0.901 488 Q HN 0.311 nan 8.270 nan 0.000 0.429 489 T N 0.261 114.797 114.554 -0.030 0.000 2.737 489 T HA -0.109 4.241 4.350 0.000 0.000 0.265 489 T C 1.887 176.548 174.700 -0.065 0.000 1.038 489 T CA 1.111 63.180 62.100 -0.051 0.000 1.144 489 T CB -0.350 68.515 68.868 -0.005 0.000 0.866 489 T HN 0.125 nan 8.240 nan 0.000 0.434 490 V N 2.108 122.002 119.914 -0.033 0.000 2.407 490 V HA -0.213 3.908 4.120 0.000 0.000 0.248 490 V C 1.943 178.010 176.094 -0.045 0.000 1.055 490 V CA 1.935 64.216 62.300 -0.031 0.000 1.049 490 V CB -0.674 31.143 31.823 -0.010 0.000 0.662 490 V HN 0.532 nan 8.190 nan 0.000 0.455 491 N N -0.676 117.999 118.700 -0.043 0.000 2.142 491 N HA -0.147 4.593 4.740 0.000 0.000 0.186 491 N C 1.769 177.241 175.510 -0.063 0.000 1.023 491 N CA 1.349 54.372 53.050 -0.044 0.000 0.852 491 N CB -0.134 38.333 38.487 -0.034 0.000 0.998 491 N HN 0.417 nan 8.380 nan 0.000 0.424 492 V N 1.141 121.005 119.914 -0.083 0.000 2.548 492 V HA -0.077 4.043 4.120 0.000 0.000 0.249 492 V C 1.987 177.999 176.094 -0.138 0.000 1.055 492 V CA 0.907 63.144 62.300 -0.105 0.000 1.065 492 V CB -0.237 31.517 31.823 -0.116 0.000 0.681 492 V HN 0.233 nan 8.190 nan 0.000 0.462 493 L N 1.127 122.254 121.223 -0.160 0.000 2.042 493 L HA -0.054 4.286 4.340 0.000 0.000 0.210 493 L C 2.497 179.287 176.870 -0.132 0.000 1.076 493 L CA 2.603 57.341 54.840 -0.170 0.000 0.749 493 L CB -1.072 40.900 42.059 -0.144 0.000 0.893 493 L HN 0.316 nan 8.230 nan 0.000 0.432 494 A N -1.401 121.362 122.820 -0.095 0.000 1.902 494 A HA -0.227 4.093 4.320 0.000 0.000 0.217 494 A C 2.183 179.715 177.584 -0.087 0.000 1.181 494 A CA 1.584 53.572 52.037 -0.081 0.000 0.623 494 A CB -0.552 18.421 19.000 -0.046 0.000 0.818 494 A HN 0.544 nan 8.150 nan 0.000 0.443 495 Q N -0.158 119.594 119.800 -0.081 0.000 2.050 495 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 495 Q C 2.079 178.027 176.000 -0.086 0.000 0.980 495 Q CA 1.505 57.265 55.803 -0.072 0.000 0.840 495 Q CB -0.531 28.167 28.738 -0.065 0.000 0.898 495 Q HN 0.775 nan 8.270 nan 0.000 0.424 496 I N 0.131 120.637 120.570 -0.107 0.000 2.179 496 I HA -0.293 3.877 4.170 0.000 0.000 0.242 496 I C 2.180 178.219 176.117 -0.130 0.000 1.088 496 I CA 0.943 62.177 61.300 -0.110 0.000 1.357 496 I CB -0.258 37.666 38.000 -0.128 0.000 1.051 496 I HN 0.131 nan 8.210 nan 0.000 0.409 497 L N 0.397 121.511 121.223 -0.183 0.000 2.093 497 L HA -0.203 4.137 4.340 0.000 0.000 0.208 497 L C 2.613 179.368 176.870 -0.191 0.000 1.085 497 L CA 1.227 55.899 54.840 -0.280 0.000 0.755 497 L CB -0.548 41.225 42.059 -0.476 0.000 0.904 497 L HN 0.214 nan 8.230 nan 0.000 0.435 498 K N 0.523 120.849 120.400 -0.124 0.000 2.063 498 K HA -0.249 4.071 4.320 0.000 0.000 0.208 498 K C 2.359 178.928 176.600 -0.052 0.000 1.048 498 K CA 1.518 57.765 56.287 -0.066 0.000 0.928 498 K CB -0.027 32.446 32.500 -0.045 0.000 0.713 498 K HN 0.140 nan 8.250 nan 0.000 0.442 499 R N 0.579 121.044 120.500 -0.058 0.000 2.062 499 R HA -0.046 4.294 4.340 0.000 0.000 0.229 499 R C 2.416 178.693 176.300 -0.038 0.000 1.128 499 R CA 1.079 57.155 56.100 -0.042 0.000 0.960 499 R CB -0.248 30.027 30.300 -0.042 0.000 0.855 499 R HN 0.232 nan 8.270 nan 0.000 0.432 500 L N 1.026 122.216 121.223 -0.055 0.000 2.083 500 L HA -0.159 4.181 4.340 0.000 0.000 0.209 500 L C 0.543 177.397 176.870 -0.027 0.000 1.083 500 L CA 0.905 55.719 54.840 -0.042 0.000 0.752 500 L CB -0.433 41.589 42.059 -0.062 0.000 0.899 500 L HN 0.413 nan 8.230 nan 0.000 0.433 501 N N -0.328 118.350 118.700 -0.037 0.000 2.688 501 N HA -0.119 4.621 4.740 0.000 0.000 0.258 501 N C -2.242 173.293 175.510 0.042 0.000 1.016 501 N CA 0.060 53.113 53.050 0.005 0.000 0.747 501 N CB -0.608 37.889 38.487 0.017 0.000 0.895 501 N HN 0.175 nan 8.380 nan 0.000 0.543 502 P HA 0.074 nan 4.420 nan 0.000 0.272 502 P C 0.046 177.460 177.300 0.189 0.000 1.230 502 P CA -0.134 63.035 63.100 0.114 0.000 0.788 502 P CB 0.541 32.321 31.700 0.133 0.000 0.949 503 E N 1.445 121.733 120.200 0.146 0.000 2.452 503 E HA -0.036 4.314 4.350 0.000 0.000 0.261 503 E C -0.263 176.430 176.600 0.154 0.000 0.987 503 E CA -0.092 56.383 56.400 0.125 0.000 0.926 503 E CB 0.360 30.110 29.700 0.083 0.000 0.934 503 E HN 0.226 nan 8.360 nan 0.000 0.452 504 R N 3.503 124.062 120.500 0.100 0.000 2.308 504 R HA 0.281 4.621 4.340 0.000 0.000 0.305 504 R C -0.452 175.848 176.300 -0.000 0.000 1.053 504 R CA -0.414 55.696 56.100 0.016 0.000 0.957 504 R CB 0.873 31.166 30.300 -0.011 0.000 1.022 504 R HN 0.260 nan 8.270 nan 0.000 0.461 505 K N 3.369 123.757 120.400 -0.021 0.000 2.471 505 K HA 0.340 4.660 4.320 0.000 0.000 0.252 505 K C -0.591 175.985 176.600 -0.041 0.000 0.938 505 K CA -0.784 55.489 56.287 -0.024 0.000 0.796 505 K CB 2.169 34.657 32.500 -0.020 0.000 1.161 505 K HN 0.369 nan 8.250 nan 0.000 0.425 506 M N 4.238 123.809 119.600 -0.047 0.000 2.105 506 M HA 0.424 4.904 4.480 0.000 0.000 0.350 506 M C -0.037 176.203 176.300 -0.101 0.000 1.308 506 M CA -0.236 55.040 55.300 -0.041 0.000 1.108 506 M CB -0.393 32.190 32.600 -0.029 0.000 1.622 506 M HN 0.453 nan 8.290 nan 0.000 0.468 507 I N 4.208 124.684 120.570 -0.156 0.000 2.533 507 I HA 0.289 4.459 4.170 0.000 0.000 0.290 507 I C 0.039 176.104 176.117 -0.086 0.000 1.056 507 I CA -0.594 60.548 61.300 -0.263 0.000 1.057 507 I CB 1.845 39.428 38.000 -0.694 0.000 1.240 507 I HN 0.656 nan 8.210 nan 0.000 0.423 508 N N 4.414 123.085 118.700 -0.047 0.000 2.708 508 N HA -0.209 4.531 4.740 0.000 0.000 0.249 508 N C -0.527 174.999 175.510 0.025 0.000 1.097 508 N CA 1.312 54.365 53.050 0.006 0.000 0.710 508 N CB -1.044 37.466 38.487 0.038 0.000 1.032 508 N HN 0.818 nan 8.380 nan 0.000 0.551 509 D N -2.443 117.963 120.400 0.010 0.000 2.870 509 D HA -0.216 4.424 4.640 0.000 0.000 0.228 509 D C 0.095 176.410 176.300 0.025 0.000 1.147 509 D CA 1.511 55.517 54.000 0.011 0.000 0.757 509 D CB -0.765 40.038 40.800 0.004 0.000 1.091 509 D HN 0.615 nan 8.370 nan 0.000 0.429 510 K N 0.200 120.638 120.400 0.063 0.000 2.482 510 K HA 0.368 4.688 4.320 0.000 0.000 0.251 510 K C -0.402 176.264 176.600 0.110 0.000 0.936 510 K CA -0.689 55.636 56.287 0.064 0.000 0.791 510 K CB 1.466 34.011 32.500 0.076 0.000 1.213 510 K HN -0.078 nan 8.250 nan 0.000 0.428 511 M N 4.606 124.186 119.600 -0.033 0.000 2.268 511 M HA 0.107 4.587 4.480 0.000 0.000 0.349 511 M C -1.016 175.145 176.300 -0.231 0.000 1.485 511 M CA 0.472 55.696 55.300 -0.125 0.000 1.094 511 M CB -0.267 32.184 32.600 -0.248 0.000 1.843 511 M HN 0.745 nan 8.290 nan 0.000 0.460 512 H N 4.164 123.046 119.070 -0.314 0.000 2.573 512 H HA 0.510 5.067 4.556 0.001 0.000 0.351 512 H C -1.246 173.862 175.328 -0.368 0.000 1.163 512 H CA -0.275 55.603 56.048 -0.283 0.000 1.205 512 H CB 1.046 30.750 29.762 -0.096 0.000 1.605 512 H HN 0.509 nan 8.280 nan 0.000 0.525 513 F N 0.249 120.275 119.950 0.126 0.000 2.422 513 F HA 0.505 5.032 4.527 -0.001 0.000 0.333 513 F C 0.595 176.453 175.800 0.096 0.000 1.095 513 F CA -0.410 57.643 58.000 0.088 0.000 1.038 513 F CB 1.626 40.663 39.000 0.061 0.000 1.156 513 F HN 0.318 nan 8.300 nan 0.000 0.483 514 S N 2.879 118.735 115.700 0.260 0.000 2.546 514 S HA 0.538 5.008 4.470 0.000 0.000 0.272 514 S C -0.427 174.251 174.600 0.129 0.000 1.140 514 S CA -0.637 57.663 58.200 0.166 0.000 0.920 514 S CB 0.982 64.249 63.200 0.111 0.000 1.083 514 S HN 0.694 nan 8.310 nan 0.000 0.476 515 L N 3.232 124.518 121.223 0.105 0.000 2.818 515 L HA 0.448 4.788 4.340 0.000 0.000 0.243 515 L C 0.470 177.374 176.870 0.056 0.000 1.185 515 L CA -0.016 54.869 54.840 0.074 0.000 0.988 515 L CB 0.165 42.263 42.059 0.065 0.000 1.292 515 L HN 0.453 nan 8.230 nan 0.000 0.519 516 K N 1.643 122.078 120.400 0.058 0.000 2.358 516 K HA 0.373 4.693 4.320 0.000 0.000 0.260 516 K C -0.410 176.211 176.600 0.035 0.000 0.956 516 K CA -0.298 56.014 56.287 0.042 0.000 0.834 516 K CB 1.168 33.694 32.500 0.043 0.000 1.102 516 K HN 0.054 nan 8.250 nan 0.000 0.431 517 E N 0.000 120.216 120.200 0.027 0.000 2.725 517 E HA 0.000 4.350 4.350 0.000 0.000 0.291 517 E CA 0.000 56.412 56.400 0.020 0.000 0.976 517 E CB 0.000 29.709 29.700 0.015 0.000 0.812 517 E HN 0.000 nan 8.360 nan 0.000 0.440