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 1p3i_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P C 0.000 177.286 177.300 -0.023 0.000 1.155 438 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 438 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 439 H N 1.925 120.945 119.070 -0.084 0.000 2.499 439 H HA 0.740 5.295 4.556 -0.001 0.000 0.340 439 H C -0.857 174.376 175.328 -0.158 0.000 1.148 439 H CA -0.295 55.665 56.048 -0.147 0.000 1.215 439 H CB 1.783 31.433 29.762 -0.187 0.000 1.529 439 H HN 0.375 nan 8.280 nan 0.000 0.510 440 R N 4.783 124.998 120.500 -0.475 0.000 2.585 440 R HA 0.140 4.480 4.340 -0.001 0.000 0.288 440 R C -1.401 174.760 176.300 -0.232 0.000 1.194 440 R CA -0.526 55.483 56.100 -0.151 0.000 1.006 440 R CB 0.813 31.052 30.300 -0.102 0.000 1.229 440 R HN 0.535 nan 8.270 nan 0.000 0.412 441 Y N 2.519 122.908 120.300 0.148 0.000 2.480 441 Y HA 0.178 4.727 4.550 -0.001 0.000 0.338 441 Y C 1.242 177.165 175.900 0.038 0.000 1.220 441 Y CA 0.224 58.399 58.100 0.124 0.000 1.430 441 Y CB 0.670 39.212 38.460 0.137 0.000 1.311 441 Y HN 0.253 nan 8.280 nan 0.000 0.575 442 R N 2.697 123.311 120.500 0.188 0.000 2.637 442 R HA 0.221 4.560 4.340 -0.001 0.000 0.269 442 R C -2.455 173.901 176.300 0.094 0.000 1.089 442 R CA -1.808 54.350 56.100 0.097 0.000 1.177 442 R CB -0.239 30.099 30.300 0.062 0.000 1.091 442 R HN 0.359 nan 8.270 nan 0.000 0.540 443 P HA -0.017 nan 4.420 nan 0.000 0.263 443 P C 0.518 177.839 177.300 0.035 0.000 1.195 443 P CA 0.962 64.088 63.100 0.043 0.000 0.762 443 P CB 0.564 32.280 31.700 0.028 0.000 0.799 444 G N 2.325 111.141 108.800 0.027 0.000 2.308 444 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.221 444 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.221 444 G C 1.347 176.250 174.900 0.006 0.000 1.032 444 G CA 0.452 45.560 45.100 0.014 0.000 0.623 444 G HN 0.438 nan 8.290 nan 0.000 0.506 445 T N 1.198 115.764 114.554 0.020 0.000 2.708 445 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 445 T C 2.485 177.136 174.700 -0.082 0.000 1.037 445 T CA 2.184 64.277 62.100 -0.011 0.000 1.146 445 T CB -0.284 68.615 68.868 0.051 0.000 0.865 445 T HN 0.368 nan 8.240 nan 0.000 0.435 446 V N 1.589 121.460 119.914 -0.071 0.000 2.453 446 V HA -0.087 4.033 4.120 -0.001 0.000 0.247 446 V C 2.863 178.923 176.094 -0.056 0.000 1.048 446 V CA 1.427 63.664 62.300 -0.104 0.000 1.049 446 V CB -1.227 30.565 31.823 -0.051 0.000 0.672 446 V HN 0.507 nan 8.190 nan 0.000 0.457 447 A N -0.018 122.788 122.820 -0.024 0.000 1.883 447 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 447 A C 2.155 179.729 177.584 -0.018 0.000 1.186 447 A CA 1.967 53.997 52.037 -0.012 0.000 0.624 447 A CB -0.645 18.350 19.000 -0.009 0.000 0.822 447 A HN 0.410 nan 8.150 nan 0.000 0.444 448 L N -0.438 120.768 121.223 -0.028 0.000 2.083 448 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 448 L C 2.492 179.333 176.870 -0.048 0.000 1.083 448 L CA 2.153 56.975 54.840 -0.030 0.000 0.752 448 L CB -0.695 41.346 42.059 -0.029 0.000 0.899 448 L HN 0.502 nan 8.230 nan 0.000 0.433 449 R N -0.592 119.863 120.500 -0.075 0.000 2.075 449 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 449 R C 2.161 178.401 176.300 -0.100 0.000 1.126 449 R CA 1.489 57.526 56.100 -0.105 0.000 0.963 449 R CB -0.079 30.127 30.300 -0.157 0.000 0.858 449 R HN 0.429 nan 8.270 nan 0.000 0.435 450 E N 0.125 120.289 120.200 -0.060 0.000 2.077 450 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 450 E C 1.997 178.622 176.600 0.042 0.000 0.989 450 E CA 1.462 57.853 56.400 -0.016 0.000 0.800 450 E CB -0.089 29.689 29.700 0.129 0.000 0.746 450 E HN 0.398 nan 8.360 nan 0.000 0.452 451 I N 0.832 121.426 120.570 0.041 0.000 2.208 451 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 451 I C 2.460 178.583 176.117 0.010 0.000 1.097 451 I CA 1.199 62.528 61.300 0.048 0.000 1.363 451 I CB -0.210 37.798 38.000 0.014 0.000 1.051 451 I HN 0.052 nan 8.210 nan 0.000 0.413 452 R N 0.067 120.545 120.500 -0.036 0.000 2.092 452 R HA -0.156 4.183 4.340 -0.001 0.000 0.231 452 R C 2.424 178.669 176.300 -0.091 0.000 1.119 452 R CA 1.071 57.139 56.100 -0.053 0.000 0.970 452 R CB -0.351 29.912 30.300 -0.062 0.000 0.864 452 R HN 0.370 nan 8.270 nan 0.000 0.440 453 R N 0.277 120.674 120.500 -0.172 0.000 2.062 453 R HA -0.128 4.211 4.340 -0.001 0.000 0.229 453 R C 1.628 177.748 176.300 -0.299 0.000 1.128 453 R CA 1.483 57.404 56.100 -0.298 0.000 0.960 453 R CB -0.209 29.794 30.300 -0.495 0.000 0.855 453 R HN 0.248 nan 8.270 nan 0.000 0.432 454 Y N 0.595 120.875 120.300 -0.033 0.000 2.439 454 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 454 Y C 2.252 178.138 175.900 -0.024 0.000 1.130 454 Y CA 0.750 58.832 58.100 -0.029 0.000 1.254 454 Y CB 0.172 38.612 38.460 -0.034 0.000 1.000 454 Y HN 0.183 nan 8.280 nan 0.000 0.554 455 Q N 0.048 119.899 119.800 0.085 0.000 2.435 455 Q HA -0.095 4.245 4.340 -0.001 0.000 0.207 455 Q C 1.687 177.699 176.000 0.021 0.000 0.956 455 Q CA 0.667 56.499 55.803 0.049 0.000 0.917 455 Q CB 0.085 28.840 28.738 0.028 0.000 0.997 455 Q HN 0.477 nan 8.270 nan 0.000 0.497 456 K N 0.406 120.805 120.400 -0.002 0.000 2.211 456 K HA 0.021 4.340 4.320 -0.001 0.000 0.201 456 K C 1.042 177.638 176.600 -0.006 0.000 1.052 456 K CA 0.452 56.729 56.287 -0.017 0.000 0.973 456 K CB 0.478 32.950 32.500 -0.047 0.000 0.766 456 K HN 0.094 nan 8.250 nan 0.000 0.466 457 S N -0.568 115.137 115.700 0.008 0.000 2.730 457 S HA 0.181 4.650 4.470 -0.001 0.000 0.284 457 S C 0.826 175.451 174.600 0.042 0.000 1.153 457 S CA -0.413 57.801 58.200 0.022 0.000 0.995 457 S CB 1.569 64.786 63.200 0.029 0.000 1.058 457 S HN 0.185 nan 8.310 nan 0.000 0.552 458 T N -3.179 111.395 114.554 0.034 0.000 3.004 458 T HA 0.237 4.586 4.350 -0.001 0.000 0.266 458 T C -0.126 174.589 174.700 0.025 0.000 0.986 458 T CA -0.204 61.913 62.100 0.028 0.000 0.902 458 T CB -0.578 68.299 68.868 0.015 0.000 1.118 458 T HN 0.721 nan 8.240 nan 0.000 0.522 459 E N 2.310 122.530 120.200 0.034 0.000 2.467 459 E HA 0.319 4.669 4.350 -0.001 0.000 0.264 459 E C -0.245 176.361 176.600 0.009 0.000 1.020 459 E CA -0.330 56.084 56.400 0.024 0.000 0.945 459 E CB 0.084 29.807 29.700 0.037 0.000 0.942 459 E HN 0.400 nan 8.360 nan 0.000 0.449 460 L N 2.441 123.652 121.223 -0.020 0.000 2.456 460 L HA -0.003 4.337 4.340 -0.001 0.000 0.272 460 L C 0.902 177.741 176.870 -0.052 0.000 1.189 460 L CA -0.010 54.796 54.840 -0.056 0.000 0.846 460 L CB 0.210 42.213 42.059 -0.094 0.000 1.111 460 L HN 0.613 nan 8.230 nan 0.000 0.475 461 L N 3.923 125.099 121.223 -0.079 0.000 2.554 461 L HA 0.271 4.611 4.340 -0.001 0.000 0.225 461 L C 0.430 177.250 176.870 -0.084 0.000 1.104 461 L CA 0.148 54.929 54.840 -0.099 0.000 0.866 461 L CB 0.089 42.048 42.059 -0.167 0.000 1.047 461 L HN 0.487 nan 8.230 nan 0.000 0.468 462 I N 0.038 120.560 120.570 -0.081 0.000 2.437 462 I HA 0.246 4.415 4.170 -0.001 0.000 0.298 462 I C 0.269 176.367 176.117 -0.031 0.000 0.984 462 I CA -0.789 60.486 61.300 -0.043 0.000 1.214 462 I CB 1.525 39.506 38.000 -0.033 0.000 1.365 462 I HN -0.016 nan 8.210 nan 0.000 0.469 463 R N 3.841 124.347 120.500 0.011 0.000 2.643 463 R HA 0.099 4.439 4.340 -0.001 0.000 0.270 463 R C 1.094 177.423 176.300 0.048 0.000 1.061 463 R CA -0.363 55.748 56.100 0.020 0.000 1.107 463 R CB 0.472 30.788 30.300 0.026 0.000 0.999 463 R HN 0.412 nan 8.270 nan 0.000 0.460 464 K N 1.732 122.154 120.400 0.037 0.000 1.978 464 K HA -0.190 4.130 4.320 -0.001 0.000 0.214 464 K C 1.789 178.450 176.600 0.102 0.000 1.049 464 K CA 1.399 57.725 56.287 0.065 0.000 0.939 464 K CB -0.616 31.905 32.500 0.036 0.000 0.721 464 K HN 0.395 nan 8.250 nan 0.000 0.441 465 L N 1.820 123.079 121.223 0.059 0.000 1.971 465 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 465 L C -1.011 175.882 176.870 0.039 0.000 1.072 465 L CA 2.089 56.953 54.840 0.039 0.000 0.758 465 L CB -1.537 40.535 42.059 0.022 0.000 0.889 465 L HN 0.117 nan 8.230 nan 0.000 0.433 466 P HA -0.232 nan 4.420 nan 0.000 0.215 466 P C 1.712 179.041 177.300 0.048 0.000 1.157 466 P CA 1.648 64.772 63.100 0.039 0.000 0.874 466 P CB -0.265 31.468 31.700 0.054 0.000 0.790 467 F N 0.447 120.375 119.950 -0.037 0.000 2.075 467 F HA -0.201 4.325 4.527 -0.001 0.000 0.297 467 F C 2.561 178.314 175.800 -0.078 0.000 1.113 467 F CA 1.682 59.654 58.000 -0.046 0.000 1.218 467 F CB -0.894 38.084 39.000 -0.036 0.000 0.984 467 F HN -0.144 nan 8.300 nan 0.000 0.472 468 Q N 0.197 120.023 119.800 0.044 0.000 2.112 468 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 468 Q C 2.421 178.293 176.000 -0.213 0.000 0.987 468 Q CA 2.034 57.774 55.803 -0.105 0.000 0.858 468 Q CB -0.177 28.547 28.738 -0.024 0.000 0.905 468 Q HN 0.402 nan 8.270 nan 0.000 0.420 469 R N -0.215 120.202 120.500 -0.138 0.000 2.091 469 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 469 R C 2.380 178.564 176.300 -0.193 0.000 1.136 469 R CA 1.267 57.286 56.100 -0.135 0.000 0.959 469 R CB -0.435 29.817 30.300 -0.080 0.000 0.856 469 R HN 0.282 nan 8.270 nan 0.000 0.437 470 L N 0.789 121.862 121.223 -0.250 0.000 2.017 470 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 470 L C 2.145 178.806 176.870 -0.348 0.000 1.073 470 L CA 1.538 56.207 54.840 -0.285 0.000 0.745 470 L CB -0.423 41.438 42.059 -0.330 0.000 0.894 470 L HN -0.107 nan 8.230 nan 0.000 0.432 471 V N 0.079 119.683 119.914 -0.516 0.000 2.255 471 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 471 V C 2.715 178.604 176.094 -0.343 0.000 1.051 471 V CA 2.328 64.337 62.300 -0.484 0.000 1.018 471 V CB -0.690 30.746 31.823 -0.645 0.000 0.641 471 V HN 0.470 nan 8.190 nan 0.000 0.445 472 R N -0.252 120.033 120.500 -0.359 0.000 2.096 472 R HA -0.205 4.135 4.340 -0.001 0.000 0.235 472 R C 2.379 178.621 176.300 -0.097 0.000 1.127 472 R CA 1.692 57.684 56.100 -0.179 0.000 0.968 472 R CB -0.360 29.856 30.300 -0.140 0.000 0.861 472 R HN 0.700 nan 8.270 nan 0.000 0.440 473 E N 1.247 121.366 120.200 -0.136 0.000 2.051 473 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 473 E C 1.910 178.421 176.600 -0.148 0.000 0.991 473 E CA 1.256 57.584 56.400 -0.120 0.000 0.799 473 E CB -0.046 29.582 29.700 -0.121 0.000 0.748 473 E HN 0.285 nan 8.360 nan 0.000 0.449 474 I N 1.086 121.559 120.570 -0.163 0.000 2.226 474 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 474 I C 2.596 178.540 176.117 -0.287 0.000 1.100 474 I CA 1.073 62.245 61.300 -0.214 0.000 1.374 474 I CB -0.287 37.645 38.000 -0.114 0.000 1.057 474 I HN 0.208 nan 8.210 nan 0.000 0.413 475 A N -0.005 122.781 122.820 -0.056 0.000 1.933 475 A HA -0.291 4.028 4.320 -0.001 0.000 0.218 475 A C 2.235 179.811 177.584 -0.012 0.000 1.175 475 A CA 1.849 53.953 52.037 0.111 0.000 0.628 475 A CB -0.623 18.604 19.000 0.378 0.000 0.814 475 A HN 0.430 nan 8.150 nan 0.000 0.444 476 Q N 0.476 120.241 119.800 -0.058 0.000 2.181 476 Q HA -0.184 4.155 4.340 -0.001 0.000 0.205 476 Q C 1.085 177.000 176.000 -0.141 0.000 0.980 476 Q CA 1.969 57.734 55.803 -0.062 0.000 0.862 476 Q CB -0.316 28.387 28.738 -0.059 0.000 0.905 476 Q HN 0.659 nan 8.270 nan 0.000 0.429 477 D N -1.128 119.078 120.400 -0.323 0.000 2.312 477 D HA -0.100 4.539 4.640 -0.001 0.000 0.211 477 D C 0.946 177.036 176.300 -0.349 0.000 0.964 477 D CA 0.816 54.579 54.000 -0.396 0.000 0.877 477 D CB 0.027 40.479 40.800 -0.580 0.000 0.924 477 D HN 0.402 nan 8.370 nan 0.000 0.515 478 F N 0.123 120.078 119.950 0.008 0.000 2.500 478 F HA 0.205 4.731 4.527 -0.001 0.000 0.285 478 F C 1.207 177.006 175.800 -0.002 0.000 1.088 478 F CA -0.107 57.894 58.000 0.002 0.000 1.432 478 F CB 0.796 39.799 39.000 0.004 0.000 1.131 478 F HN -0.327 nan 8.300 nan 0.000 0.582 479 K N 0.637 121.124 120.400 0.145 0.000 2.561 479 K HA 0.226 4.546 4.320 -0.001 0.000 0.254 479 K C -0.701 175.925 176.600 0.043 0.000 0.942 479 K CA -0.474 55.860 56.287 0.078 0.000 0.818 479 K CB 1.669 34.210 32.500 0.067 0.000 1.306 479 K HN 0.029 nan 8.250 nan 0.000 0.435 480 T N -0.030 114.538 114.554 0.023 0.000 2.816 480 T HA 0.193 4.543 4.350 -0.001 0.000 0.282 480 T C 0.269 174.978 174.700 0.015 0.000 0.993 480 T CA 0.086 62.194 62.100 0.014 0.000 0.994 480 T CB 0.767 69.638 68.868 0.005 0.000 1.025 480 T HN 0.768 nan 8.240 nan 0.000 0.529 481 D N -0.412 119.998 120.400 0.017 0.000 2.697 481 D HA -0.148 4.492 4.640 -0.001 0.000 0.235 481 D C -0.669 175.641 176.300 0.016 0.000 1.167 481 D CA 0.463 54.474 54.000 0.017 0.000 0.656 481 D CB -1.497 39.308 40.800 0.009 0.000 1.025 481 D HN 0.616 nan 8.370 nan 0.000 0.419 482 L N 0.088 121.330 121.223 0.032 0.000 2.387 482 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 482 L C 1.216 178.110 176.870 0.041 0.000 1.059 482 L CA -0.827 54.013 54.840 -0.000 0.000 0.801 482 L CB 1.295 43.333 42.059 -0.035 0.000 1.223 482 L HN 0.006 nan 8.230 nan 0.000 0.456 483 R N 0.828 121.312 120.500 -0.027 0.000 2.888 483 R HA 0.649 4.988 4.340 -0.001 0.000 0.266 483 R C -1.714 174.563 176.300 -0.038 0.000 1.020 483 R CA -0.771 55.364 56.100 0.059 0.000 0.963 483 R CB 1.980 32.297 30.300 0.028 0.000 1.197 483 R HN 0.219 nan 8.270 nan 0.000 0.481 484 F N 0.596 120.555 119.950 0.016 0.000 2.556 484 F HA 0.282 4.808 4.527 -0.001 0.000 0.314 484 F C 0.249 176.063 175.800 0.023 0.000 1.106 484 F CA -0.767 57.246 58.000 0.022 0.000 0.911 484 F CB 2.225 41.241 39.000 0.027 0.000 1.190 484 F HN 0.217 nan 8.300 nan 0.000 0.448 485 Q N 0.950 120.848 119.800 0.163 0.000 2.392 485 Q HA 0.123 4.463 4.340 -0.001 0.000 0.262 485 Q C 1.179 177.271 176.000 0.153 0.000 1.003 485 Q CA 0.367 56.240 55.803 0.116 0.000 0.888 485 Q CB 1.153 29.936 28.738 0.075 0.000 1.260 485 Q HN 0.873 nan 8.270 nan 0.000 0.435 486 S N 0.153 115.917 115.700 0.107 0.000 2.402 486 S HA -0.183 4.287 4.470 -0.001 0.000 0.229 486 S C 1.869 176.524 174.600 0.092 0.000 1.021 486 S CA 1.368 59.625 58.200 0.095 0.000 0.974 486 S CB -0.273 62.966 63.200 0.065 0.000 0.800 486 S HN 0.696 nan 8.310 nan 0.000 0.484 487 S N 2.326 118.075 115.700 0.081 0.000 2.419 487 S HA 0.134 4.603 4.470 -0.001 0.000 0.233 487 S C 2.030 176.688 174.600 0.096 0.000 1.016 487 S CA 0.715 58.958 58.200 0.071 0.000 0.974 487 S CB -0.849 62.383 63.200 0.054 0.000 0.786 487 S HN 0.801 nan 8.310 nan 0.000 0.492 488 A N 1.605 124.508 122.820 0.138 0.000 1.898 488 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 488 A C 2.384 180.097 177.584 0.214 0.000 1.181 488 A CA 1.515 53.667 52.037 0.191 0.000 0.620 488 A CB -1.011 18.153 19.000 0.274 0.000 0.819 488 A HN 0.462 nan 8.150 nan 0.000 0.442 489 V N -0.143 119.888 119.914 0.195 0.000 2.427 489 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 489 V C 2.625 178.816 176.094 0.163 0.000 1.051 489 V CA 1.793 64.184 62.300 0.152 0.000 1.048 489 V CB -0.726 31.142 31.823 0.074 0.000 0.666 489 V HN 0.459 nan 8.190 nan 0.000 0.456 490 M N 0.197 119.856 119.600 0.099 0.000 2.132 490 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 490 M C 2.452 178.772 176.300 0.035 0.000 1.065 490 M CA 2.136 57.460 55.300 0.041 0.000 1.122 490 M CB -1.567 31.051 32.600 0.030 0.000 1.365 490 M HN 0.392 nan 8.290 nan 0.000 0.411 491 A N 0.259 123.118 122.820 0.066 0.000 1.883 491 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 491 A C 2.340 179.970 177.584 0.076 0.000 1.186 491 A CA 1.511 53.585 52.037 0.061 0.000 0.624 491 A CB -1.048 17.995 19.000 0.072 0.000 0.822 491 A HN 0.468 nan 8.150 nan 0.000 0.444 492 L N -1.109 120.196 121.223 0.137 0.000 2.083 492 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 492 L C 2.903 179.879 176.870 0.177 0.000 1.083 492 L CA 1.786 56.747 54.840 0.202 0.000 0.752 492 L CB -0.364 41.870 42.059 0.292 0.000 0.899 492 L HN 0.570 nan 8.230 nan 0.000 0.433 493 Q N -0.489 119.298 119.800 -0.022 0.000 2.049 493 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 493 Q C 2.153 178.005 176.000 -0.247 0.000 0.971 493 Q CA 1.048 56.531 55.803 -0.533 0.000 0.833 493 Q CB 0.196 28.458 28.738 -0.793 0.000 0.896 493 Q HN 0.390 nan 8.270 nan 0.000 0.434 494 E N 0.299 120.429 120.200 -0.116 0.000 2.058 494 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 494 E C 1.868 178.460 176.600 -0.014 0.000 0.997 494 E CA 1.238 57.604 56.400 -0.057 0.000 0.801 494 E CB -0.254 29.432 29.700 -0.022 0.000 0.746 494 E HN 0.429 nan 8.360 nan 0.000 0.450 495 A N 1.134 123.965 122.820 0.018 0.000 1.877 495 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 495 A C 2.526 180.162 177.584 0.087 0.000 1.186 495 A CA 2.002 54.070 52.037 0.052 0.000 0.620 495 A CB -0.615 18.418 19.000 0.054 0.000 0.822 495 A HN 0.193 nan 8.150 nan 0.000 0.443 496 S N -0.269 115.486 115.700 0.092 0.000 2.368 496 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 496 S C 1.853 176.540 174.600 0.144 0.000 1.030 496 S CA 1.547 59.840 58.200 0.155 0.000 0.999 496 S CB -0.312 63.022 63.200 0.222 0.000 0.844 496 S HN 0.687 nan 8.310 nan 0.000 0.459 497 E N 1.125 121.344 120.200 0.032 0.000 2.072 497 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 497 E C 2.416 179.041 176.600 0.042 0.000 0.982 497 E CA 0.865 57.276 56.400 0.017 0.000 0.803 497 E CB -0.243 29.426 29.700 -0.052 0.000 0.755 497 E HN 0.500 nan 8.360 nan 0.000 0.453 498 A N 1.016 123.866 122.820 0.049 0.000 1.902 498 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 498 A C 2.046 179.668 177.584 0.063 0.000 1.181 498 A CA 1.464 53.530 52.037 0.049 0.000 0.623 498 A CB -0.765 18.266 19.000 0.052 0.000 0.818 498 A HN 0.419 nan 8.150 nan 0.000 0.443 499 Y N 0.526 120.822 120.300 -0.007 0.000 2.145 499 Y HA -0.152 4.398 4.550 -0.001 0.000 0.286 499 Y C 1.923 177.798 175.900 -0.042 0.000 1.145 499 Y CA 1.892 59.982 58.100 -0.017 0.000 1.148 499 Y CB -0.370 38.083 38.460 -0.011 0.000 0.981 499 Y HN 0.201 nan 8.280 nan 0.000 0.507 500 L N -1.040 120.087 121.223 -0.160 0.000 2.046 500 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 500 L C 2.396 179.139 176.870 -0.212 0.000 1.077 500 L CA 1.067 55.718 54.840 -0.314 0.000 0.747 500 L CB -0.770 41.240 42.059 -0.082 0.000 0.896 500 L HN 0.139 nan 8.230 nan 0.000 0.432 501 V N 0.193 120.095 119.914 -0.021 0.000 2.343 501 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 501 V C 2.732 178.830 176.094 0.008 0.000 1.051 501 V CA 1.919 64.262 62.300 0.071 0.000 1.036 501 V CB -0.793 31.058 31.823 0.046 0.000 0.654 501 V HN 0.490 nan 8.190 nan 0.000 0.451 502 A N -0.412 122.359 122.820 -0.081 0.000 1.930 502 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 502 A C 2.119 179.617 177.584 -0.143 0.000 1.175 502 A CA 1.774 53.760 52.037 -0.086 0.000 0.627 502 A CB -0.501 18.453 19.000 -0.078 0.000 0.815 502 A HN 0.454 nan 8.150 nan 0.000 0.443 503 L N -1.250 119.783 121.223 -0.316 0.000 2.083 503 L HA -0.021 4.318 4.340 -0.001 0.000 0.209 503 L C 2.129 178.874 176.870 -0.209 0.000 1.083 503 L CA 1.701 56.323 54.840 -0.362 0.000 0.752 503 L CB -0.760 40.905 42.059 -0.657 0.000 0.899 503 L HN 0.420 nan 8.230 nan 0.000 0.433 504 F N 0.104 119.969 119.950 -0.143 0.000 2.134 504 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 504 F C 2.430 178.192 175.800 -0.063 0.000 1.097 504 F CA 1.365 59.312 58.000 -0.088 0.000 1.264 504 F CB -0.125 38.830 39.000 -0.075 0.000 1.001 504 F HN 0.171 nan 8.300 nan 0.000 0.479 505 E N 0.196 120.450 120.200 0.091 0.000 2.058 505 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 505 E C 1.665 178.279 176.600 0.024 0.000 0.997 505 E CA 1.602 58.029 56.400 0.045 0.000 0.801 505 E CB -0.147 29.563 29.700 0.018 0.000 0.746 505 E HN 0.352 nan 8.360 nan 0.000 0.450 506 D N -0.391 120.007 120.400 -0.004 0.000 2.183 506 D HA -0.081 4.558 4.640 -0.001 0.000 0.203 506 D C 1.874 178.174 176.300 -0.001 0.000 0.969 506 D CA 0.988 54.979 54.000 -0.015 0.000 0.842 506 D CB -0.367 40.408 40.800 -0.041 0.000 0.957 506 D HN 0.076 nan 8.370 nan 0.000 0.484 507 T N 0.653 115.216 114.554 0.016 0.000 2.821 507 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 507 T C 1.741 176.475 174.700 0.057 0.000 1.046 507 T CA 1.046 63.170 62.100 0.041 0.000 1.139 507 T CB -0.172 68.749 68.868 0.088 0.000 0.871 507 T HN 0.044 nan 8.240 nan 0.000 0.454 508 N N 1.018 119.756 118.700 0.063 0.000 2.120 508 N HA 0.038 4.778 4.740 -0.001 0.000 0.188 508 N C 1.746 177.280 175.510 0.041 0.000 1.024 508 N CA 0.964 54.043 53.050 0.048 0.000 0.852 508 N CB -0.470 38.040 38.487 0.039 0.000 1.003 508 N HN 0.327 nan 8.380 nan 0.000 0.424 509 L N -0.416 120.826 121.223 0.032 0.000 2.083 509 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 509 L C 2.338 179.238 176.870 0.049 0.000 1.083 509 L CA 0.864 55.723 54.840 0.032 0.000 0.752 509 L CB -0.440 41.625 42.059 0.010 0.000 0.899 509 L HN 0.304 nan 8.230 nan 0.000 0.433 510 C N -0.545 118.776 119.300 0.035 0.000 2.440 510 C HA -0.077 4.382 4.460 -0.001 0.000 0.278 510 C C 3.116 178.160 174.990 0.090 0.000 1.295 510 C CA 0.596 59.643 59.018 0.049 0.000 1.738 510 C CB -0.987 26.765 27.740 0.020 0.000 1.987 510 C HN 0.611 nan 8.230 nan 0.000 0.492 511 A N 0.597 123.457 122.820 0.066 0.000 1.898 511 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 511 A C 2.011 179.633 177.584 0.063 0.000 1.181 511 A CA 1.435 53.507 52.037 0.059 0.000 0.620 511 A CB -0.586 18.441 19.000 0.045 0.000 0.819 511 A HN 0.581 nan 8.150 nan 0.000 0.442 512 I N -1.179 119.430 120.570 0.065 0.000 2.286 512 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 512 I C 2.451 178.616 176.117 0.081 0.000 1.115 512 I CA 1.745 63.080 61.300 0.058 0.000 1.392 512 I CB -0.462 37.568 38.000 0.051 0.000 1.065 512 I HN 0.544 nan 8.210 nan 0.000 0.418 513 H N 1.341 120.415 119.070 0.007 0.000 2.387 513 H HA -0.083 4.473 4.556 -0.001 0.000 0.299 513 H C 1.924 177.256 175.328 0.006 0.000 1.099 513 H CA 1.585 57.637 56.048 0.006 0.000 1.315 513 H CB 0.113 29.879 29.762 0.006 0.000 1.380 513 H HN 0.302 nan 8.280 nan 0.000 0.513 514 A N 0.052 122.897 122.820 0.041 0.000 2.302 514 A HA 0.153 4.472 4.320 -0.001 0.000 0.219 514 A C 0.516 178.082 177.584 -0.030 0.000 1.243 514 A CA 0.277 52.302 52.037 -0.019 0.000 0.856 514 A CB -0.320 18.700 19.000 0.033 0.000 0.893 514 A HN 0.531 nan 8.150 nan 0.000 0.491 515 K N -0.976 119.405 120.400 -0.032 0.000 3.117 515 K HA -0.171 4.149 4.320 -0.001 0.000 0.269 515 K C -0.083 176.514 176.600 -0.005 0.000 1.098 515 K CA 0.867 57.140 56.287 -0.023 0.000 0.785 515 K CB -1.216 31.261 32.500 -0.038 0.000 1.242 515 K HN 0.663 nan 8.250 nan 0.000 0.491 516 R N -0.492 120.013 120.500 0.008 0.000 2.923 516 R HA 0.512 4.852 4.340 -0.001 0.000 0.252 516 R C 1.015 177.323 176.300 0.014 0.000 1.130 516 R CA -0.176 55.930 56.100 0.011 0.000 1.043 516 R CB 1.439 31.748 30.300 0.016 0.000 1.205 516 R HN 0.067 nan 8.270 nan 0.000 0.495 517 V N -3.365 116.556 119.914 0.012 0.000 3.337 517 V HA 0.308 4.427 4.120 -0.001 0.000 0.307 517 V C -0.347 175.752 176.094 0.008 0.000 1.505 517 V CA -0.220 62.086 62.300 0.010 0.000 1.072 517 V CB 1.109 32.936 31.823 0.006 0.000 0.929 517 V HN 0.569 nan 8.190 nan 0.000 0.455 518 T N 4.412 118.973 114.554 0.011 0.000 2.815 518 T HA 0.677 5.027 4.350 -0.001 0.000 0.289 518 T C -0.073 174.639 174.700 0.019 0.000 1.000 518 T CA -0.189 61.917 62.100 0.010 0.000 0.958 518 T CB 1.836 70.710 68.868 0.009 0.000 0.944 518 T HN 0.546 nan 8.240 nan 0.000 0.442 519 I N 1.550 122.133 120.570 0.022 0.000 2.575 519 I HA 0.611 4.780 4.170 -0.001 0.000 0.285 519 I C -0.291 175.852 176.117 0.044 0.000 1.085 519 I CA -0.453 60.873 61.300 0.042 0.000 1.403 519 I CB 0.488 38.527 38.000 0.066 0.000 1.409 519 I HN 0.510 nan 8.210 nan 0.000 0.557 520 M N 4.520 124.149 119.600 0.048 0.000 2.704 520 M HA 0.423 4.902 4.480 -0.001 0.000 0.284 520 M C -2.088 174.239 176.300 0.045 0.000 1.275 520 M CA -1.490 53.835 55.300 0.042 0.000 0.811 520 M CB 1.722 34.340 32.600 0.032 0.000 1.741 520 M HN 0.216 nan 8.290 nan 0.000 0.458 521 P HA -0.196 nan 4.420 nan 0.000 0.216 521 P C 0.715 178.031 177.300 0.026 0.000 1.150 521 P CA 1.578 64.698 63.100 0.032 0.000 0.843 521 P CB -0.119 31.598 31.700 0.027 0.000 0.787 522 K N -0.914 119.501 120.400 0.026 0.000 2.209 522 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 522 K C 1.281 177.896 176.600 0.024 0.000 1.048 522 K CA 1.553 57.854 56.287 0.023 0.000 0.940 522 K CB -0.727 31.788 32.500 0.024 0.000 0.729 522 K HN 0.091 nan 8.250 nan 0.000 0.451 523 D N 1.450 121.868 120.400 0.030 0.000 2.149 523 D HA -0.038 4.601 4.640 -0.001 0.000 0.201 523 D C 2.085 178.395 176.300 0.016 0.000 0.972 523 D CA 0.945 54.963 54.000 0.030 0.000 0.835 523 D CB -0.068 40.758 40.800 0.042 0.000 0.966 523 D HN 0.265 nan 8.370 nan 0.000 0.476 524 I N 0.895 121.474 120.570 0.014 0.000 2.252 524 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 524 I C 2.441 178.550 176.117 -0.015 0.000 1.102 524 I CA 1.020 62.311 61.300 -0.015 0.000 1.385 524 I CB -0.136 37.849 38.000 -0.024 0.000 1.064 524 I HN -0.049 nan 8.210 nan 0.000 0.414 525 Q N 0.256 120.056 119.800 0.000 0.000 2.020 525 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 525 Q C 2.260 178.261 176.000 0.001 0.000 0.982 525 Q CA 1.607 57.412 55.803 0.004 0.000 0.838 525 Q CB -0.265 28.479 28.738 0.010 0.000 0.899 525 Q HN 0.354 nan 8.270 nan 0.000 0.423 526 L N 0.622 121.847 121.223 0.002 0.000 2.012 526 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 526 L C 2.144 179.006 176.870 -0.012 0.000 1.073 526 L CA 2.209 57.048 54.840 -0.002 0.000 0.748 526 L CB -0.830 41.230 42.059 0.002 0.000 0.891 526 L HN 0.168 nan 8.230 nan 0.000 0.431 527 A N -0.455 122.355 122.820 -0.017 0.000 1.908 527 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 527 A C 2.438 180.010 177.584 -0.020 0.000 1.181 527 A CA 1.934 53.955 52.037 -0.027 0.000 0.627 527 A CB -0.581 18.395 19.000 -0.040 0.000 0.818 527 A HN 0.532 nan 8.150 nan 0.000 0.445 528 R N -1.233 119.259 120.500 -0.013 0.000 2.092 528 R HA -0.064 4.275 4.340 -0.001 0.000 0.231 528 R C 2.535 178.841 176.300 0.009 0.000 1.119 528 R CA 1.297 57.401 56.100 0.006 0.000 0.970 528 R CB -0.274 30.036 30.300 0.017 0.000 0.864 528 R HN 0.561 nan 8.270 nan 0.000 0.440 529 R N 1.062 121.565 120.500 0.003 0.000 2.066 529 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 529 R C 2.150 178.450 176.300 -0.000 0.000 1.131 529 R CA 1.325 57.427 56.100 0.004 0.000 0.955 529 R CB -0.193 30.109 30.300 0.002 0.000 0.851 529 R HN 0.155 nan 8.270 nan 0.000 0.432 530 I N 0.441 121.007 120.570 -0.007 0.000 2.361 530 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 530 I C 2.247 178.360 176.117 -0.006 0.000 1.133 530 I CA 1.170 62.464 61.300 -0.011 0.000 1.413 530 I CB -0.150 37.835 38.000 -0.024 0.000 1.073 530 I HN 0.162 nan 8.210 nan 0.000 0.424 531 R N 0.555 121.055 120.500 -0.001 0.000 2.316 531 R HA -0.012 4.327 4.340 -0.001 0.000 0.202 531 R C 1.533 177.841 176.300 0.014 0.000 1.029 531 R CA 0.764 56.870 56.100 0.009 0.000 1.018 531 R CB -0.060 30.252 30.300 0.020 0.000 0.888 531 R HN 0.538 nan 8.270 nan 0.000 0.471 532 G N 0.546 109.353 108.800 0.010 0.000 2.176 532 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.253 532 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.253 532 G C 0.570 175.479 174.900 0.014 0.000 0.979 532 G CA 0.392 45.498 45.100 0.010 0.000 0.641 532 G HN 0.443 nan 8.290 nan 0.000 0.530 533 E N -0.425 119.789 120.200 0.023 0.000 2.347 533 E HA 0.077 4.427 4.350 -0.001 0.000 0.196 533 E C 2.152 178.764 176.600 0.019 0.000 1.008 533 E CA 0.330 56.746 56.400 0.028 0.000 0.852 533 E CB 0.045 29.778 29.700 0.056 0.000 0.783 533 E HN 0.435 nan 8.360 nan 0.000 0.505 534 R N 0.341 120.850 120.500 0.015 0.000 2.633 534 R HA 0.286 4.625 4.340 -0.001 0.000 0.348 534 R C 0.049 176.354 176.300 0.008 0.000 1.100 534 R CA -0.372 55.734 56.100 0.012 0.000 1.068 534 R CB 0.828 31.134 30.300 0.011 0.000 1.351 534 R HN -0.016 nan 8.270 nan 0.000 0.575 535 A N 0.000 122.824 122.820 0.006 0.000 2.254 535 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 535 A CA 0.000 52.039 52.037 0.004 0.000 0.836 535 A CB 0.000 19.002 19.000 0.003 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486