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 1p3o_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 0.000 177.302 177.300 0.004 0.000 1.155 438 P CA 0.000 63.104 63.100 0.007 0.000 0.800 438 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 439 H N 2.352 121.370 119.070 -0.088 0.000 2.505 439 H HA 0.679 5.235 4.556 -0.000 0.000 0.351 439 H C -0.807 174.422 175.328 -0.165 0.000 1.151 439 H CA 0.097 56.059 56.048 -0.144 0.000 1.339 439 H CB 2.044 31.694 29.762 -0.186 0.000 1.483 439 H HN 0.422 nan 8.280 nan 0.000 0.558 440 R N 4.119 124.038 120.500 -0.969 0.000 2.522 440 R HA 0.152 4.492 4.340 -0.000 0.000 0.273 440 R C -1.692 174.229 176.300 -0.632 0.000 1.133 440 R CA -0.528 55.251 56.100 -0.535 0.000 0.969 440 R CB 1.097 31.259 30.300 -0.230 0.000 1.235 440 R HN 0.587 nan 8.270 nan 0.000 0.433 441 Y N 2.866 123.091 120.300 -0.126 0.000 2.319 441 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 441 Y C 0.957 176.831 175.900 -0.043 0.000 1.133 441 Y CA -0.395 57.682 58.100 -0.038 0.000 1.265 441 Y CB 1.022 39.529 38.460 0.078 0.000 1.218 441 Y HN 0.262 nan 8.280 nan 0.000 0.508 442 R N 3.601 124.193 120.500 0.153 0.000 2.641 442 R HA 0.151 4.491 4.340 -0.000 0.000 0.269 442 R C -2.481 173.859 176.300 0.065 0.000 1.074 442 R CA -1.750 54.392 56.100 0.070 0.000 1.133 442 R CB -0.206 30.122 30.300 0.046 0.000 1.029 442 R HN 0.366 nan 8.270 nan 0.000 0.488 443 P HA -0.092 nan 4.420 nan 0.000 0.260 443 P C 0.587 177.899 177.300 0.019 0.000 1.172 443 P CA 1.301 64.417 63.100 0.026 0.000 0.760 443 P CB 0.457 32.166 31.700 0.015 0.000 0.773 444 G N 2.471 111.278 108.800 0.013 0.000 2.308 444 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 444 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 444 G C 1.350 176.241 174.900 -0.015 0.000 1.032 444 G CA 0.461 45.561 45.100 -0.001 0.000 0.623 444 G HN 0.437 nan 8.290 nan 0.000 0.506 445 T N 1.260 115.808 114.554 -0.010 0.000 2.665 445 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 445 T C 2.465 177.094 174.700 -0.119 0.000 1.035 445 T CA 2.336 64.402 62.100 -0.057 0.000 1.151 445 T CB -0.340 68.504 68.868 -0.039 0.000 0.862 445 T HN 0.489 nan 8.240 nan 0.000 0.438 446 V N 1.504 121.363 119.914 -0.091 0.000 2.488 446 V HA -0.018 4.101 4.120 -0.000 0.000 0.246 446 V C 2.875 178.931 176.094 -0.063 0.000 1.046 446 V CA 1.175 63.413 62.300 -0.104 0.000 1.053 446 V CB -1.343 30.457 31.823 -0.038 0.000 0.679 446 V HN 0.512 nan 8.190 nan 0.000 0.458 447 A N 0.521 123.320 122.820 -0.034 0.000 1.849 447 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 447 A C 2.156 179.722 177.584 -0.030 0.000 1.202 447 A CA 2.162 54.187 52.037 -0.021 0.000 0.629 447 A CB -0.823 18.167 19.000 -0.016 0.000 0.834 447 A HN 0.396 nan 8.150 nan 0.000 0.447 448 L N -0.495 120.705 121.223 -0.038 0.000 2.051 448 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 448 L C 2.623 179.459 176.870 -0.058 0.000 1.076 448 L CA 2.366 57.182 54.840 -0.040 0.000 0.758 448 L CB -0.655 41.379 42.059 -0.042 0.000 0.890 448 L HN 0.507 nan 8.230 nan 0.000 0.433 449 R N -0.567 119.881 120.500 -0.086 0.000 2.120 449 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 449 R C 2.140 178.369 176.300 -0.118 0.000 1.123 449 R CA 1.501 57.533 56.100 -0.114 0.000 0.975 449 R CB -0.045 30.160 30.300 -0.158 0.000 0.866 449 R HN 0.477 nan 8.270 nan 0.000 0.446 450 E N -0.046 120.104 120.200 -0.083 0.000 2.072 450 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 450 E C 1.988 178.580 176.600 -0.013 0.000 0.982 450 E CA 1.197 57.553 56.400 -0.073 0.000 0.803 450 E CB -0.022 29.718 29.700 0.065 0.000 0.755 450 E HN 0.373 nan 8.360 nan 0.000 0.453 451 I N 0.859 121.437 120.570 0.014 0.000 2.163 451 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 451 I C 2.498 178.616 176.117 0.001 0.000 1.085 451 I CA 1.253 62.573 61.300 0.033 0.000 1.347 451 I CB -0.193 37.811 38.000 0.007 0.000 1.044 451 I HN 0.023 nan 8.210 nan 0.000 0.408 452 R N 0.013 120.487 120.500 -0.043 0.000 2.081 452 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 452 R C 2.518 178.765 176.300 -0.088 0.000 1.131 452 R CA 1.113 57.180 56.100 -0.056 0.000 0.960 452 R CB -0.303 29.958 30.300 -0.065 0.000 0.856 452 R HN 0.271 nan 8.270 nan 0.000 0.436 453 R N 0.166 120.562 120.500 -0.173 0.000 2.070 453 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 453 R C 1.768 177.911 176.300 -0.261 0.000 1.138 453 R CA 1.817 57.743 56.100 -0.291 0.000 0.936 453 R CB -0.431 29.561 30.300 -0.515 0.000 0.839 453 R HN 0.331 nan 8.270 nan 0.000 0.429 454 Y N 0.627 120.910 120.300 -0.027 0.000 2.509 454 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 454 Y C 2.297 178.186 175.900 -0.018 0.000 1.133 454 Y CA 0.611 58.697 58.100 -0.023 0.000 1.283 454 Y CB 0.172 38.616 38.460 -0.028 0.000 1.001 454 Y HN 0.217 nan 8.280 nan 0.000 0.555 455 Q N -0.072 119.787 119.800 0.098 0.000 2.451 455 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 455 Q C 1.585 177.605 176.000 0.034 0.000 0.947 455 Q CA 0.569 56.408 55.803 0.061 0.000 0.937 455 Q CB 0.155 28.915 28.738 0.036 0.000 1.025 455 Q HN 0.471 nan 8.270 nan 0.000 0.511 456 K N 0.442 120.854 120.400 0.019 0.000 2.202 456 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 456 K C 0.966 177.574 176.600 0.014 0.000 1.051 456 K CA 0.427 56.715 56.287 0.001 0.000 0.977 456 K CB 0.543 33.026 32.500 -0.028 0.000 0.792 456 K HN 0.086 nan 8.250 nan 0.000 0.469 457 S N -0.760 114.962 115.700 0.037 0.000 2.707 457 S HA 0.171 4.641 4.470 -0.000 0.000 0.276 457 S C 0.737 175.372 174.600 0.059 0.000 1.179 457 S CA -0.274 57.955 58.200 0.049 0.000 0.992 457 S CB 1.516 64.760 63.200 0.073 0.000 1.030 457 S HN 0.221 nan 8.310 nan 0.000 0.554 458 T N -3.316 111.265 114.554 0.045 0.000 3.087 458 T HA 0.270 4.620 4.350 -0.000 0.000 0.283 458 T C -0.309 174.404 174.700 0.021 0.000 0.956 458 T CA -0.418 61.701 62.100 0.031 0.000 0.894 458 T CB -0.473 68.405 68.868 0.018 0.000 1.160 458 T HN 0.667 nan 8.240 nan 0.000 0.532 459 E N 2.071 122.291 120.200 0.033 0.000 2.422 459 E HA 0.455 4.805 4.350 -0.000 0.000 0.260 459 E C -0.082 176.512 176.600 -0.010 0.000 1.108 459 E CA -0.571 55.837 56.400 0.015 0.000 0.943 459 E CB 0.256 29.975 29.700 0.031 0.000 0.961 459 E HN 0.375 nan 8.360 nan 0.000 0.443 460 L N 1.356 122.556 121.223 -0.038 0.000 2.452 460 L HA 0.068 4.408 4.340 -0.000 0.000 0.267 460 L C 0.852 177.675 176.870 -0.078 0.000 1.188 460 L CA -0.133 54.660 54.840 -0.077 0.000 0.821 460 L CB 0.172 42.162 42.059 -0.115 0.000 1.102 460 L HN 0.549 nan 8.230 nan 0.000 0.470 461 L N 2.856 124.014 121.223 -0.107 0.000 2.693 461 L HA 0.337 4.677 4.340 -0.000 0.000 0.235 461 L C 0.305 177.115 176.870 -0.098 0.000 1.127 461 L CA 0.029 54.789 54.840 -0.134 0.000 0.914 461 L CB 0.174 42.094 42.059 -0.231 0.000 1.193 461 L HN 0.467 nan 8.230 nan 0.000 0.502 462 I N 0.262 120.782 120.570 -0.085 0.000 2.498 462 I HA 0.248 4.418 4.170 -0.000 0.000 0.301 462 I C 0.293 176.394 176.117 -0.027 0.000 0.984 462 I CA -0.722 60.555 61.300 -0.038 0.000 1.204 462 I CB 1.486 39.477 38.000 -0.016 0.000 1.362 462 I HN 0.006 nan 8.210 nan 0.000 0.471 463 R N 4.519 125.029 120.500 0.016 0.000 2.370 463 R HA 0.087 4.427 4.340 -0.000 0.000 0.309 463 R C 1.026 177.358 176.300 0.053 0.000 1.059 463 R CA -0.163 55.951 56.100 0.024 0.000 0.981 463 R CB 0.472 30.790 30.300 0.030 0.000 0.972 463 R HN 0.512 nan 8.270 nan 0.000 0.437 464 K N 1.769 122.188 120.400 0.032 0.000 2.032 464 K HA -0.287 4.033 4.320 -0.000 0.000 0.218 464 K C 1.789 178.453 176.600 0.105 0.000 1.054 464 K CA 1.811 58.132 56.287 0.057 0.000 0.941 464 K CB -0.326 32.189 32.500 0.026 0.000 0.720 464 K HN 0.387 nan 8.250 nan 0.000 0.449 465 L N 1.458 122.721 121.223 0.066 0.000 1.956 465 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 465 L C -1.159 175.744 176.870 0.054 0.000 1.073 465 L CA 2.060 56.931 54.840 0.051 0.000 0.762 465 L CB -1.252 40.825 42.059 0.031 0.000 0.889 465 L HN 0.063 nan 8.230 nan 0.000 0.433 466 P HA -0.260 nan 4.420 nan 0.000 0.216 466 P C 1.695 179.019 177.300 0.041 0.000 1.154 466 P CA 1.821 64.945 63.100 0.041 0.000 0.865 466 P CB -0.304 31.429 31.700 0.055 0.000 0.789 467 F N 0.245 120.174 119.950 -0.035 0.000 2.102 467 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 467 F C 2.541 178.294 175.800 -0.078 0.000 1.105 467 F CA 1.678 59.651 58.000 -0.046 0.000 1.239 467 F CB -0.840 38.137 39.000 -0.039 0.000 0.991 467 F HN -0.122 nan 8.300 nan 0.000 0.474 468 Q N -0.010 119.819 119.800 0.048 0.000 2.096 468 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 468 Q C 2.472 178.360 176.000 -0.186 0.000 0.982 468 Q CA 1.726 57.482 55.803 -0.078 0.000 0.850 468 Q CB -0.142 28.596 28.738 0.000 0.000 0.901 468 Q HN 0.381 nan 8.270 nan 0.000 0.422 469 R N -0.150 120.276 120.500 -0.123 0.000 2.073 469 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 469 R C 2.410 178.603 176.300 -0.178 0.000 1.134 469 R CA 1.331 57.360 56.100 -0.119 0.000 0.952 469 R CB -0.450 29.808 30.300 -0.070 0.000 0.850 469 R HN 0.273 nan 8.270 nan 0.000 0.433 470 L N 0.810 121.893 121.223 -0.234 0.000 2.017 470 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 470 L C 2.143 178.812 176.870 -0.334 0.000 1.073 470 L CA 1.560 56.238 54.840 -0.270 0.000 0.745 470 L CB -0.416 41.453 42.059 -0.316 0.000 0.894 470 L HN -0.094 nan 8.230 nan 0.000 0.432 471 V N 0.108 119.724 119.914 -0.496 0.000 2.255 471 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 471 V C 2.737 178.611 176.094 -0.367 0.000 1.051 471 V CA 2.380 64.387 62.300 -0.488 0.000 1.018 471 V CB -0.674 30.765 31.823 -0.641 0.000 0.641 471 V HN 0.480 nan 8.190 nan 0.000 0.445 472 R N -0.198 120.085 120.500 -0.361 0.000 2.083 472 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 472 R C 2.418 178.679 176.300 -0.066 0.000 1.137 472 R CA 1.896 57.898 56.100 -0.164 0.000 0.951 472 R CB -0.463 29.776 30.300 -0.101 0.000 0.851 472 R HN 0.696 nan 8.270 nan 0.000 0.434 473 E N 1.173 121.309 120.200 -0.106 0.000 2.085 473 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 473 E C 1.936 178.472 176.600 -0.108 0.000 0.994 473 E CA 1.289 57.635 56.400 -0.091 0.000 0.801 473 E CB -0.065 29.576 29.700 -0.098 0.000 0.743 473 E HN 0.337 nan 8.360 nan 0.000 0.453 474 I N 0.919 121.417 120.570 -0.120 0.000 2.315 474 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 474 I C 2.583 178.625 176.117 -0.124 0.000 1.117 474 I CA 0.956 62.177 61.300 -0.130 0.000 1.404 474 I CB -0.279 37.679 38.000 -0.069 0.000 1.071 474 I HN 0.204 nan 8.210 nan 0.000 0.419 475 A N 0.003 122.849 122.820 0.044 0.000 1.930 475 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 475 A C 2.211 179.847 177.584 0.086 0.000 1.175 475 A CA 1.551 53.722 52.037 0.222 0.000 0.627 475 A CB -0.565 18.712 19.000 0.461 0.000 0.815 475 A HN 0.391 nan 8.150 nan 0.000 0.443 476 Q N 0.308 120.117 119.800 0.015 0.000 2.308 476 Q HA -0.193 4.147 4.340 -0.000 0.000 0.209 476 Q C 0.733 176.677 176.000 -0.093 0.000 0.985 476 Q CA 1.855 57.650 55.803 -0.013 0.000 0.881 476 Q CB -0.337 28.385 28.738 -0.026 0.000 0.917 476 Q HN 0.601 nan 8.270 nan 0.000 0.443 477 D N -1.449 118.799 120.400 -0.254 0.000 2.347 477 D HA -0.034 4.606 4.640 -0.000 0.000 0.215 477 D C 0.581 176.640 176.300 -0.402 0.000 0.976 477 D CA 0.633 54.395 54.000 -0.396 0.000 0.884 477 D CB 0.061 40.488 40.800 -0.622 0.000 0.915 477 D HN 0.382 nan 8.370 nan 0.000 0.526 478 F N -0.126 119.832 119.950 0.014 0.000 2.602 478 F HA 0.254 4.781 4.527 0.000 0.000 0.284 478 F C 1.056 176.857 175.800 0.002 0.000 1.111 478 F CA -0.201 57.804 58.000 0.008 0.000 1.405 478 F CB 0.896 39.904 39.000 0.014 0.000 1.121 478 F HN -0.329 nan 8.300 nan 0.000 0.603 479 K N 0.695 121.193 120.400 0.165 0.000 2.570 479 K HA 0.224 4.544 4.320 -0.000 0.000 0.256 479 K C -0.723 175.909 176.600 0.053 0.000 0.939 479 K CA -0.484 55.855 56.287 0.087 0.000 0.833 479 K CB 1.503 34.044 32.500 0.068 0.000 1.318 479 K HN 0.025 nan 8.250 nan 0.000 0.433 480 T N 0.324 114.895 114.554 0.029 0.000 2.849 480 T HA 0.211 4.561 4.350 -0.000 0.000 0.284 480 T C 0.194 174.904 174.700 0.016 0.000 1.004 480 T CA 0.096 62.208 62.100 0.020 0.000 1.021 480 T CB 0.840 69.714 68.868 0.010 0.000 1.013 480 T HN 0.769 nan 8.240 nan 0.000 0.527 481 D N -0.183 120.229 120.400 0.019 0.000 2.737 481 D HA -0.145 4.495 4.640 -0.000 0.000 0.238 481 D C -0.702 175.601 176.300 0.006 0.000 1.157 481 D CA 0.425 54.434 54.000 0.015 0.000 0.694 481 D CB -1.469 39.335 40.800 0.007 0.000 1.021 481 D HN 0.637 nan 8.370 nan 0.000 0.420 482 L N 0.262 121.496 121.223 0.018 0.000 2.387 482 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 482 L C 1.120 177.981 176.870 -0.015 0.000 1.059 482 L CA -0.860 53.957 54.840 -0.039 0.000 0.801 482 L CB 1.419 43.425 42.059 -0.087 0.000 1.223 482 L HN 0.013 nan 8.230 nan 0.000 0.456 483 R N 0.522 120.952 120.500 -0.118 0.000 2.750 483 R HA 0.554 4.894 4.340 -0.000 0.000 0.281 483 R C -1.735 174.458 176.300 -0.179 0.000 0.972 483 R CA -0.582 55.499 56.100 -0.032 0.000 0.912 483 R CB 2.154 32.441 30.300 -0.021 0.000 1.187 483 R HN 0.264 nan 8.270 nan 0.000 0.464 484 F N 1.489 121.450 119.950 0.020 0.000 2.493 484 F HA 0.301 4.828 4.527 -0.000 0.000 0.329 484 F C 0.483 176.299 175.800 0.026 0.000 1.126 484 F CA -0.612 57.403 58.000 0.025 0.000 0.937 484 F CB 1.960 40.978 39.000 0.031 0.000 1.146 484 F HN 0.223 nan 8.300 nan 0.000 0.442 485 Q N 1.040 120.934 119.800 0.156 0.000 2.474 485 Q HA 0.029 4.369 4.340 -0.000 0.000 0.256 485 Q C 1.364 177.452 176.000 0.146 0.000 1.048 485 Q CA 0.512 56.383 55.803 0.112 0.000 0.922 485 Q CB 0.954 29.736 28.738 0.073 0.000 1.288 485 Q HN 0.858 nan 8.270 nan 0.000 0.484 486 S N 0.552 116.313 115.700 0.101 0.000 2.368 486 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 486 S C 1.948 176.601 174.600 0.089 0.000 1.029 486 S CA 1.614 59.868 58.200 0.091 0.000 0.988 486 S CB -0.372 62.866 63.200 0.062 0.000 0.838 486 S HN 0.717 nan 8.310 nan 0.000 0.462 487 S N 2.292 118.037 115.700 0.075 0.000 2.400 487 S HA 0.035 4.505 4.470 -0.000 0.000 0.232 487 S C 2.079 176.731 174.600 0.087 0.000 1.025 487 S CA 1.061 59.300 58.200 0.065 0.000 0.993 487 S CB -1.088 62.142 63.200 0.049 0.000 0.808 487 S HN 0.875 nan 8.310 nan 0.000 0.478 488 A N 1.731 124.627 122.820 0.126 0.000 1.855 488 A HA 0.086 4.406 4.320 -0.000 0.000 0.215 488 A C 2.453 180.148 177.584 0.185 0.000 1.191 488 A CA 1.609 53.748 52.037 0.171 0.000 0.613 488 A CB -1.224 17.923 19.000 0.245 0.000 0.829 488 A HN 0.458 nan 8.150 nan 0.000 0.442 489 V N 0.043 120.068 119.914 0.186 0.000 2.392 489 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 489 V C 2.698 178.872 176.094 0.133 0.000 1.059 489 V CA 2.049 64.427 62.300 0.131 0.000 1.051 489 V CB -0.734 31.134 31.823 0.075 0.000 0.658 489 V HN 0.483 nan 8.190 nan 0.000 0.455 490 M N -0.146 119.503 119.600 0.082 0.000 2.067 490 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 490 M C 2.484 178.795 176.300 0.018 0.000 1.069 490 M CA 2.289 57.604 55.300 0.026 0.000 1.117 490 M CB -1.606 31.006 32.600 0.020 0.000 1.334 490 M HN 0.392 nan 8.290 nan 0.000 0.407 491 A N 0.399 123.248 122.820 0.049 0.000 1.903 491 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 491 A C 2.334 179.951 177.584 0.054 0.000 1.191 491 A CA 1.735 53.799 52.037 0.045 0.000 0.638 491 A CB -1.149 17.886 19.000 0.059 0.000 0.823 491 A HN 0.501 nan 8.150 nan 0.000 0.451 492 L N -1.204 120.084 121.223 0.108 0.000 2.042 492 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 492 L C 2.967 179.918 176.870 0.135 0.000 1.076 492 L CA 1.924 56.865 54.840 0.168 0.000 0.749 492 L CB -0.518 41.695 42.059 0.256 0.000 0.893 492 L HN 0.570 nan 8.230 nan 0.000 0.432 493 Q N -0.445 119.313 119.800 -0.069 0.000 2.046 493 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 493 Q C 2.192 178.034 176.000 -0.264 0.000 0.975 493 Q CA 1.210 56.664 55.803 -0.582 0.000 0.836 493 Q CB 0.132 28.353 28.738 -0.862 0.000 0.896 493 Q HN 0.402 nan 8.270 nan 0.000 0.428 494 E N 0.094 120.213 120.200 -0.135 0.000 2.097 494 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 494 E C 1.810 178.397 176.600 -0.021 0.000 1.000 494 E CA 1.222 57.580 56.400 -0.069 0.000 0.804 494 E CB -0.171 29.509 29.700 -0.033 0.000 0.740 494 E HN 0.396 nan 8.360 nan 0.000 0.454 495 A N 0.924 123.749 122.820 0.008 0.000 1.873 495 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 495 A C 2.520 180.154 177.584 0.083 0.000 1.186 495 A CA 1.825 53.889 52.037 0.045 0.000 0.616 495 A CB -0.518 18.510 19.000 0.046 0.000 0.823 495 A HN 0.187 nan 8.150 nan 0.000 0.442 496 S N -0.057 115.695 115.700 0.087 0.000 2.356 496 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 496 S C 1.869 176.558 174.600 0.148 0.000 1.032 496 S CA 1.553 59.846 58.200 0.154 0.000 1.005 496 S CB -0.366 62.973 63.200 0.232 0.000 0.867 496 S HN 0.684 nan 8.310 nan 0.000 0.449 497 E N 1.402 121.623 120.200 0.036 0.000 2.051 497 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 497 E C 2.451 179.080 176.600 0.048 0.000 0.991 497 E CA 0.985 57.400 56.400 0.025 0.000 0.799 497 E CB -0.319 29.353 29.700 -0.046 0.000 0.748 497 E HN 0.502 nan 8.360 nan 0.000 0.449 498 A N 1.194 124.043 122.820 0.048 0.000 1.917 498 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 498 A C 2.079 179.705 177.584 0.070 0.000 1.182 498 A CA 1.742 53.810 52.037 0.051 0.000 0.633 498 A CB -0.827 18.204 19.000 0.051 0.000 0.819 498 A HN 0.446 nan 8.150 nan 0.000 0.448 499 Y N 0.333 120.625 120.300 -0.013 0.000 2.133 499 Y HA -0.101 4.449 4.550 -0.000 0.000 0.287 499 Y C 1.941 177.805 175.900 -0.060 0.000 1.134 499 Y CA 1.812 59.895 58.100 -0.028 0.000 1.133 499 Y CB -0.396 38.051 38.460 -0.021 0.000 0.987 499 Y HN 0.189 nan 8.280 nan 0.000 0.502 500 L N -0.827 120.301 121.223 -0.159 0.000 2.046 500 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 500 L C 2.411 179.128 176.870 -0.255 0.000 1.077 500 L CA 1.156 55.782 54.840 -0.355 0.000 0.747 500 L CB -0.825 41.191 42.059 -0.072 0.000 0.896 500 L HN 0.154 nan 8.230 nan 0.000 0.432 501 V N 0.252 120.155 119.914 -0.018 0.000 2.287 501 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 501 V C 2.778 178.876 176.094 0.006 0.000 1.053 501 V CA 1.981 64.334 62.300 0.089 0.000 1.027 501 V CB -0.905 30.953 31.823 0.057 0.000 0.646 501 V HN 0.504 nan 8.190 nan 0.000 0.447 502 A N -0.454 122.314 122.820 -0.088 0.000 1.902 502 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 502 A C 2.158 179.634 177.584 -0.181 0.000 1.181 502 A CA 2.047 54.022 52.037 -0.103 0.000 0.623 502 A CB -0.573 18.368 19.000 -0.098 0.000 0.818 502 A HN 0.461 nan 8.150 nan 0.000 0.443 503 L N -1.378 119.614 121.223 -0.385 0.000 2.083 503 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 503 L C 2.177 178.867 176.870 -0.301 0.000 1.083 503 L CA 1.726 56.297 54.840 -0.448 0.000 0.752 503 L CB -0.591 41.010 42.059 -0.764 0.000 0.899 503 L HN 0.425 nan 8.230 nan 0.000 0.433 504 F N -0.118 119.750 119.950 -0.136 0.000 2.216 504 F HA -0.192 4.335 4.527 0.000 0.000 0.300 504 F C 2.359 178.122 175.800 -0.061 0.000 1.085 504 F CA 1.196 59.147 58.000 -0.082 0.000 1.326 504 F CB -0.145 38.814 39.000 -0.067 0.000 1.027 504 F HN 0.173 nan 8.300 nan 0.000 0.497 505 E N 0.346 120.603 120.200 0.095 0.000 2.017 505 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 505 E C 1.757 178.370 176.600 0.022 0.000 0.997 505 E CA 1.555 57.985 56.400 0.050 0.000 0.804 505 E CB -0.197 29.515 29.700 0.020 0.000 0.757 505 E HN 0.330 nan 8.360 nan 0.000 0.448 506 D N 0.034 120.424 120.400 -0.016 0.000 2.149 506 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 506 D C 1.959 178.255 176.300 -0.007 0.000 0.990 506 D CA 1.187 55.172 54.000 -0.024 0.000 0.839 506 D CB -0.540 40.229 40.800 -0.053 0.000 0.948 506 D HN 0.102 nan 8.370 nan 0.000 0.460 507 T N 0.706 115.262 114.554 0.003 0.000 2.746 507 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 507 T C 1.748 176.485 174.700 0.061 0.000 1.039 507 T CA 1.339 63.461 62.100 0.036 0.000 1.142 507 T CB -0.278 68.637 68.868 0.078 0.000 0.866 507 T HN 0.074 nan 8.240 nan 0.000 0.444 508 N N 0.765 119.509 118.700 0.073 0.000 2.166 508 N HA 0.030 4.770 4.740 -0.000 0.000 0.186 508 N C 1.708 177.247 175.510 0.047 0.000 1.019 508 N CA 0.892 53.978 53.050 0.060 0.000 0.856 508 N CB -0.415 38.105 38.487 0.054 0.000 0.993 508 N HN 0.336 nan 8.380 nan 0.000 0.426 509 L N -0.570 120.676 121.223 0.038 0.000 2.046 509 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 509 L C 2.319 179.221 176.870 0.054 0.000 1.077 509 L CA 0.877 55.739 54.840 0.037 0.000 0.747 509 L CB -0.450 41.619 42.059 0.016 0.000 0.896 509 L HN 0.308 nan 8.230 nan 0.000 0.432 510 C N -0.501 118.822 119.300 0.038 0.000 2.440 510 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 510 C C 3.124 178.168 174.990 0.090 0.000 1.295 510 C CA 0.551 59.600 59.018 0.051 0.000 1.738 510 C CB -1.066 26.686 27.740 0.020 0.000 1.987 510 C HN 0.611 nan 8.230 nan 0.000 0.492 511 A N 0.681 123.541 122.820 0.068 0.000 1.877 511 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 511 A C 2.033 179.655 177.584 0.064 0.000 1.186 511 A CA 1.561 53.635 52.037 0.061 0.000 0.620 511 A CB -0.590 18.439 19.000 0.049 0.000 0.822 511 A HN 0.590 nan 8.150 nan 0.000 0.443 512 I N -1.372 119.238 120.570 0.067 0.000 2.226 512 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 512 I C 2.470 178.633 176.117 0.077 0.000 1.100 512 I CA 1.789 63.124 61.300 0.059 0.000 1.374 512 I CB -0.561 37.471 38.000 0.053 0.000 1.057 512 I HN 0.523 nan 8.210 nan 0.000 0.413 513 H N 1.424 120.498 119.070 0.008 0.000 2.390 513 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 513 H C 1.877 177.209 175.328 0.006 0.000 1.106 513 H CA 1.701 57.753 56.048 0.006 0.000 1.297 513 H CB 0.069 29.834 29.762 0.006 0.000 1.375 513 H HN 0.332 nan 8.280 nan 0.000 0.509 514 A N -0.095 122.752 122.820 0.045 0.000 2.327 514 A HA 0.158 4.478 4.320 -0.000 0.000 0.228 514 A C 0.621 178.192 177.584 -0.022 0.000 1.275 514 A CA 0.322 52.355 52.037 -0.007 0.000 0.875 514 A CB -0.311 18.714 19.000 0.041 0.000 0.925 514 A HN 0.535 nan 8.150 nan 0.000 0.493 515 K N -0.922 119.461 120.400 -0.028 0.000 3.117 515 K HA -0.186 4.134 4.320 -0.000 0.000 0.269 515 K C -0.070 176.527 176.600 -0.005 0.000 1.098 515 K CA 0.993 57.267 56.287 -0.022 0.000 0.785 515 K CB -1.199 31.279 32.500 -0.036 0.000 1.242 515 K HN 0.684 nan 8.250 nan 0.000 0.491 516 R N -0.601 119.904 120.500 0.008 0.000 2.939 516 R HA 0.521 4.861 4.340 -0.000 0.000 0.254 516 R C 0.902 177.210 176.300 0.014 0.000 1.123 516 R CA -0.256 55.851 56.100 0.011 0.000 1.020 516 R CB 1.393 31.703 30.300 0.017 0.000 1.206 516 R HN 0.055 nan 8.270 nan 0.000 0.491 517 V N -3.341 116.580 119.914 0.012 0.000 3.276 517 V HA 0.302 4.422 4.120 -0.000 0.000 0.319 517 V C -0.326 175.774 176.094 0.009 0.000 1.476 517 V CA -0.202 62.104 62.300 0.010 0.000 1.097 517 V CB 1.097 32.923 31.823 0.005 0.000 0.988 517 V HN 0.569 nan 8.190 nan 0.000 0.473 518 T N 4.551 119.113 114.554 0.013 0.000 2.809 518 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 518 T C -0.005 174.709 174.700 0.023 0.000 1.015 518 T CA -0.178 61.929 62.100 0.012 0.000 0.954 518 T CB 1.475 70.349 68.868 0.010 0.000 0.950 518 T HN 0.560 nan 8.240 nan 0.000 0.450 519 I N 1.971 122.557 120.570 0.027 0.000 2.618 519 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 519 I C -0.142 176.007 176.117 0.054 0.000 1.146 519 I CA -0.174 61.157 61.300 0.052 0.000 1.425 519 I CB 0.285 38.336 38.000 0.084 0.000 1.383 519 I HN 0.481 nan 8.210 nan 0.000 0.562 520 M N 5.459 125.093 119.600 0.056 0.000 2.755 520 M HA 0.437 4.917 4.480 -0.000 0.000 0.298 520 M C -2.042 174.291 176.300 0.054 0.000 1.251 520 M CA -1.601 53.729 55.300 0.050 0.000 0.817 520 M CB 1.577 34.200 32.600 0.037 0.000 1.760 520 M HN 0.213 nan 8.290 nan 0.000 0.473 521 P HA -0.151 nan 4.420 nan 0.000 0.217 521 P C 0.767 178.085 177.300 0.031 0.000 1.150 521 P CA 1.437 64.562 63.100 0.041 0.000 0.832 521 P CB -0.083 31.638 31.700 0.035 0.000 0.787 522 K N -0.474 119.944 120.400 0.029 0.000 2.113 522 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 522 K C 1.347 177.962 176.600 0.025 0.000 1.047 522 K CA 1.797 58.099 56.287 0.025 0.000 0.928 522 K CB -0.992 31.523 32.500 0.026 0.000 0.716 522 K HN 0.106 nan 8.250 nan 0.000 0.446 523 D N 1.480 121.900 120.400 0.032 0.000 2.097 523 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 523 D C 2.163 178.471 176.300 0.014 0.000 0.984 523 D CA 1.252 55.270 54.000 0.030 0.000 0.826 523 D CB -0.192 40.635 40.800 0.046 0.000 0.973 523 D HN 0.298 nan 8.370 nan 0.000 0.460 524 I N 1.044 121.622 120.570 0.014 0.000 2.226 524 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 524 I C 2.544 178.650 176.117 -0.019 0.000 1.100 524 I CA 1.088 62.374 61.300 -0.022 0.000 1.374 524 I CB -0.283 37.700 38.000 -0.028 0.000 1.057 524 I HN -0.018 nan 8.210 nan 0.000 0.413 525 Q N 0.307 120.106 119.800 -0.001 0.000 2.030 525 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 525 Q C 2.299 178.298 176.000 -0.002 0.000 0.986 525 Q CA 1.702 57.506 55.803 0.002 0.000 0.843 525 Q CB -0.338 28.406 28.738 0.009 0.000 0.904 525 Q HN 0.368 nan 8.270 nan 0.000 0.420 526 L N 0.790 122.012 121.223 -0.002 0.000 1.970 526 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 526 L C 2.222 179.081 176.870 -0.019 0.000 1.071 526 L CA 2.282 57.117 54.840 -0.008 0.000 0.751 526 L CB -1.005 41.050 42.059 -0.006 0.000 0.889 526 L HN 0.181 nan 8.230 nan 0.000 0.432 527 A N -0.283 122.522 122.820 -0.025 0.000 1.884 527 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 527 A C 2.423 179.990 177.584 -0.030 0.000 1.197 527 A CA 2.358 54.373 52.037 -0.037 0.000 0.637 527 A CB -0.748 18.221 19.000 -0.053 0.000 0.827 527 A HN 0.558 nan 8.150 nan 0.000 0.450 528 R N -1.358 119.128 120.500 -0.024 0.000 2.120 528 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 528 R C 2.513 178.815 176.300 0.003 0.000 1.123 528 R CA 1.293 57.392 56.100 -0.002 0.000 0.975 528 R CB -0.283 30.023 30.300 0.011 0.000 0.866 528 R HN 0.544 nan 8.270 nan 0.000 0.446 529 R N 0.999 121.497 120.500 -0.003 0.000 2.073 529 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 529 R C 2.141 178.438 176.300 -0.005 0.000 1.120 529 R CA 1.130 57.229 56.100 -0.002 0.000 0.967 529 R CB -0.096 30.202 30.300 -0.002 0.000 0.862 529 R HN 0.183 nan 8.270 nan 0.000 0.436 530 I N 0.362 120.924 120.570 -0.013 0.000 2.361 530 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 530 I C 2.173 178.284 176.117 -0.011 0.000 1.133 530 I CA 1.130 62.420 61.300 -0.017 0.000 1.413 530 I CB -0.196 37.786 38.000 -0.030 0.000 1.073 530 I HN 0.162 nan 8.210 nan 0.000 0.424 531 R N 0.609 121.106 120.500 -0.006 0.000 2.280 531 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 531 R C 1.531 177.837 176.300 0.010 0.000 1.043 531 R CA 0.807 56.909 56.100 0.004 0.000 1.006 531 R CB -0.067 30.242 30.300 0.014 0.000 0.885 531 R HN 0.537 nan 8.270 nan 0.000 0.467 532 G N 0.499 109.303 108.800 0.007 0.000 2.175 532 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 532 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 532 G C 0.519 175.426 174.900 0.012 0.000 0.982 532 G CA 0.339 45.444 45.100 0.007 0.000 0.641 532 G HN 0.433 nan 8.290 nan 0.000 0.527 533 E N -0.603 119.609 120.200 0.020 0.000 2.358 533 E HA 0.130 4.480 4.350 -0.000 0.000 0.195 533 E C 2.446 179.056 176.600 0.017 0.000 1.010 533 E CA 0.482 56.897 56.400 0.025 0.000 0.856 533 E CB 0.068 29.800 29.700 0.052 0.000 0.795 533 E HN 0.501 nan 8.360 nan 0.000 0.504 534 R N -0.624 119.884 120.500 0.013 0.000 2.419 534 R HA 0.287 4.627 4.340 -0.000 0.000 0.235 534 R C 0.236 176.540 176.300 0.006 0.000 0.899 534 R CA -0.032 56.074 56.100 0.009 0.000 1.048 534 R CB 1.058 31.363 30.300 0.009 0.000 1.182 534 R HN -0.040 nan 8.270 nan 0.000 0.544 535 A N 0.000 122.823 122.820 0.005 0.000 2.254 535 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 535 A CA 0.000 52.039 52.037 0.003 0.000 0.836 535 A CB 0.000 19.001 19.000 0.001 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486