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 1p3a_1_A DATA FIRST_RESID 438 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKHV 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 0.000 177.327 177.300 0.046 0.000 1.155 438 P CA 0.000 63.108 63.100 0.013 0.000 0.800 438 P CB 0.000 31.702 31.700 0.004 0.000 0.726 439 H N 2.754 121.767 119.070 -0.094 0.000 3.167 439 H HA 0.163 4.719 4.556 -0.000 0.000 0.306 439 H C -0.203 175.010 175.328 -0.191 0.000 0.965 439 H CA 1.011 56.968 56.048 -0.151 0.000 1.408 439 H CB 0.797 30.450 29.762 -0.181 0.000 1.406 439 H HN 0.339 nan 8.280 nan 0.000 0.576 440 R N 4.739 125.316 120.500 0.128 0.000 2.686 440 R HA 0.291 4.631 4.340 -0.000 0.000 0.283 440 R C -1.114 175.109 176.300 -0.128 0.000 0.978 440 R CA -0.748 55.395 56.100 0.070 0.000 0.897 440 R CB 1.262 31.578 30.300 0.027 0.000 1.192 440 R HN 0.577 nan 8.270 nan 0.000 0.457 441 Y N 1.796 122.168 120.300 0.120 0.000 2.300 441 Y HA 0.343 4.893 4.550 -0.000 0.000 0.328 441 Y C 0.858 176.763 175.900 0.008 0.000 1.270 441 Y CA -0.345 57.781 58.100 0.042 0.000 1.352 441 Y CB 1.006 39.517 38.460 0.084 0.000 1.286 441 Y HN 0.296 nan 8.280 nan 0.000 0.536 442 R N 1.848 122.463 120.500 0.192 0.000 2.528 442 R HA 0.291 4.631 4.340 -0.000 0.000 0.271 442 R C -2.564 173.782 176.300 0.076 0.000 1.056 442 R CA -1.937 54.219 56.100 0.092 0.000 1.117 442 R CB 0.007 30.340 30.300 0.055 0.000 1.085 442 R HN 0.349 nan 8.270 nan 0.000 0.530 443 P HA -0.078 nan 4.420 nan 0.000 0.261 443 P C 0.561 177.872 177.300 0.018 0.000 1.173 443 P CA 1.163 64.280 63.100 0.028 0.000 0.760 443 P CB 0.394 32.103 31.700 0.015 0.000 0.783 444 G N 2.237 111.041 108.800 0.008 0.000 2.234 444 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 444 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 444 G C 1.256 176.146 174.900 -0.018 0.000 0.987 444 G CA 0.680 45.777 45.100 -0.006 0.000 0.625 444 G HN 0.486 nan 8.290 nan 0.000 0.532 445 T N 0.302 114.846 114.554 -0.016 0.000 2.812 445 T HA 0.060 4.410 4.350 -0.000 0.000 0.264 445 T C 2.547 177.167 174.700 -0.133 0.000 1.042 445 T CA 1.775 63.839 62.100 -0.060 0.000 1.140 445 T CB -0.071 68.780 68.868 -0.029 0.000 0.870 445 T HN 0.288 nan 8.240 nan 0.000 0.445 446 V N 1.655 121.494 119.914 -0.124 0.000 2.453 446 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 446 V C 2.841 178.892 176.094 -0.071 0.000 1.048 446 V CA 1.463 63.679 62.300 -0.141 0.000 1.049 446 V CB -1.129 30.652 31.823 -0.069 0.000 0.672 446 V HN 0.476 nan 8.190 nan 0.000 0.457 447 A N 0.091 122.888 122.820 -0.038 0.000 1.877 447 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 447 A C 2.170 179.742 177.584 -0.020 0.000 1.186 447 A CA 1.878 53.904 52.037 -0.019 0.000 0.620 447 A CB -0.660 18.328 19.000 -0.021 0.000 0.822 447 A HN 0.393 nan 8.150 nan 0.000 0.443 448 L N 0.728 121.930 121.223 -0.034 0.000 2.079 448 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 448 L C 2.620 179.464 176.870 -0.042 0.000 1.081 448 L CA 2.526 57.346 54.840 -0.033 0.000 0.752 448 L CB -0.941 41.096 42.059 -0.036 0.000 0.896 448 L HN 0.678 nan 8.230 nan 0.000 0.433 449 R N -0.776 119.681 120.500 -0.071 0.000 2.115 449 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 449 R C 1.823 178.081 176.300 -0.071 0.000 1.100 449 R CA 1.432 57.479 56.100 -0.088 0.000 0.980 449 R CB -0.586 29.629 30.300 -0.142 0.000 0.875 449 R HN 0.409 nan 8.270 nan 0.000 0.445 450 E N 1.070 121.252 120.200 -0.030 0.000 2.077 450 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 450 E C 2.043 178.711 176.600 0.115 0.000 0.989 450 E CA 1.540 57.966 56.400 0.043 0.000 0.800 450 E CB -0.199 29.593 29.700 0.153 0.000 0.746 450 E HN 0.383 nan 8.360 nan 0.000 0.452 451 I N 1.153 121.765 120.570 0.071 0.000 2.069 451 I HA -0.343 3.827 4.170 -0.000 0.000 0.237 451 I C 2.534 178.677 176.117 0.042 0.000 1.053 451 I CA 1.161 62.501 61.300 0.066 0.000 1.311 451 I CB -0.399 37.612 38.000 0.019 0.000 1.030 451 I HN 0.071 nan 8.210 nan 0.000 0.398 452 R N 0.512 121.009 120.500 -0.005 0.000 2.136 452 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 452 R C 2.271 178.538 176.300 -0.055 0.000 1.131 452 R CA 2.058 58.141 56.100 -0.028 0.000 0.937 452 R CB -1.176 29.096 30.300 -0.046 0.000 0.863 452 R HN 0.451 nan 8.270 nan 0.000 0.435 453 R N 0.204 120.634 120.500 -0.118 0.000 2.122 453 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 453 R C 2.275 178.426 176.300 -0.248 0.000 1.129 453 R CA 2.162 58.113 56.100 -0.248 0.000 0.925 453 R CB -0.573 29.459 30.300 -0.446 0.000 0.850 453 R HN 0.303 nan 8.270 nan 0.000 0.431 454 Y N 0.609 120.891 120.300 -0.030 0.000 2.497 454 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 454 Y C 2.186 178.073 175.900 -0.021 0.000 1.137 454 Y CA 0.846 58.930 58.100 -0.026 0.000 1.285 454 Y CB 0.108 38.549 38.460 -0.031 0.000 0.991 454 Y HN 0.292 nan 8.280 nan 0.000 0.556 455 Q N -0.046 119.810 119.800 0.095 0.000 2.451 455 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 455 Q C 1.425 177.441 176.000 0.027 0.000 0.947 455 Q CA 0.592 56.429 55.803 0.056 0.000 0.937 455 Q CB 0.143 28.903 28.738 0.037 0.000 1.025 455 Q HN 0.553 nan 8.270 nan 0.000 0.511 456 K N 0.537 120.942 120.400 0.008 0.000 2.190 456 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 456 K C 1.206 177.806 176.600 0.001 0.000 1.045 456 K CA 0.466 56.749 56.287 -0.007 0.000 0.976 456 K CB 0.283 32.764 32.500 -0.032 0.000 0.849 456 K HN 0.058 nan 8.250 nan 0.000 0.468 457 S N 0.706 116.408 115.700 0.003 0.000 2.596 457 S HA 0.014 4.484 4.470 -0.000 0.000 0.260 457 S C 0.936 175.560 174.600 0.039 0.000 1.336 457 S CA 0.137 58.348 58.200 0.018 0.000 0.993 457 S CB 0.993 64.210 63.200 0.030 0.000 0.923 457 S HN 0.377 nan 8.310 nan 0.000 0.567 458 T N -3.529 111.043 114.554 0.031 0.000 3.058 458 T HA 0.254 4.604 4.350 -0.000 0.000 0.278 458 T C -0.180 174.533 174.700 0.022 0.000 0.974 458 T CA -0.323 61.792 62.100 0.025 0.000 0.893 458 T CB -0.362 68.514 68.868 0.013 0.000 1.138 458 T HN 0.716 nan 8.240 nan 0.000 0.529 459 E N 2.177 122.396 120.200 0.031 0.000 2.392 459 E HA 0.519 4.869 4.350 -0.000 0.000 0.259 459 E C -0.097 176.507 176.600 0.007 0.000 1.108 459 E CA -0.840 55.571 56.400 0.018 0.000 0.916 459 E CB 0.176 29.890 29.700 0.023 0.000 0.989 459 E HN 0.362 nan 8.360 nan 0.000 0.432 460 L N 1.389 122.596 121.223 -0.025 0.000 2.506 460 L HA -0.038 4.302 4.340 -0.000 0.000 0.281 460 L C 0.871 177.716 176.870 -0.042 0.000 1.228 460 L CA 0.098 54.901 54.840 -0.061 0.000 0.850 460 L CB -0.040 41.957 42.059 -0.104 0.000 1.110 460 L HN 0.567 nan 8.230 nan 0.000 0.496 461 L N 3.366 124.548 121.223 -0.067 0.000 2.664 461 L HA 0.320 4.660 4.340 -0.000 0.000 0.233 461 L C 0.398 177.226 176.870 -0.070 0.000 1.113 461 L CA 0.100 54.891 54.840 -0.082 0.000 0.896 461 L CB 0.205 42.175 42.059 -0.148 0.000 1.163 461 L HN 0.499 nan 8.230 nan 0.000 0.497 462 I N 0.240 120.768 120.570 -0.071 0.000 2.412 462 I HA 0.245 4.415 4.170 -0.000 0.000 0.296 462 I C 0.255 176.354 176.117 -0.029 0.000 0.987 462 I CA -0.723 60.554 61.300 -0.037 0.000 1.180 462 I CB 1.594 39.575 38.000 -0.033 0.000 1.340 462 I HN -0.006 nan 8.210 nan 0.000 0.455 463 R N 4.555 125.064 120.500 0.015 0.000 2.537 463 R HA 0.070 4.410 4.340 -0.000 0.000 0.280 463 R C 1.077 177.407 176.300 0.050 0.000 1.058 463 R CA -0.081 56.034 56.100 0.025 0.000 1.057 463 R CB 0.489 30.809 30.300 0.034 0.000 0.973 463 R HN 0.513 nan 8.270 nan 0.000 0.438 464 K N 1.702 122.120 120.400 0.031 0.000 2.020 464 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 464 K C 1.787 178.451 176.600 0.106 0.000 1.050 464 K CA 1.552 57.871 56.287 0.054 0.000 0.929 464 K CB -0.251 32.265 32.500 0.027 0.000 0.714 464 K HN 0.379 nan 8.250 nan 0.000 0.443 465 L N 1.249 122.516 121.223 0.072 0.000 2.017 465 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 465 L C -1.145 175.764 176.870 0.066 0.000 1.073 465 L CA 1.705 56.583 54.840 0.063 0.000 0.745 465 L CB -0.960 41.124 42.059 0.040 0.000 0.894 465 L HN 0.050 nan 8.230 nan 0.000 0.432 466 P HA -0.220 nan 4.420 nan 0.000 0.218 466 P C 1.540 178.875 177.300 0.059 0.000 1.148 466 P CA 1.497 64.631 63.100 0.057 0.000 0.822 466 P CB -0.172 31.567 31.700 0.066 0.000 0.784 467 F N 0.106 120.041 119.950 -0.025 0.000 2.163 467 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 467 F C 2.453 178.214 175.800 -0.065 0.000 1.094 467 F CA 1.406 59.383 58.000 -0.038 0.000 1.290 467 F CB -0.511 38.468 39.000 -0.035 0.000 1.017 467 F HN -0.153 nan 8.300 nan 0.000 0.483 468 Q N -0.044 119.800 119.800 0.073 0.000 2.124 468 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 468 Q C 2.396 178.319 176.000 -0.129 0.000 0.977 468 Q CA 1.407 57.188 55.803 -0.037 0.000 0.850 468 Q CB -0.066 28.686 28.738 0.023 0.000 0.901 468 Q HN 0.344 nan 8.270 nan 0.000 0.429 469 R N -0.195 120.255 120.500 -0.083 0.000 2.081 469 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 469 R C 2.333 178.550 176.300 -0.137 0.000 1.131 469 R CA 1.136 57.189 56.100 -0.079 0.000 0.960 469 R CB -0.353 29.922 30.300 -0.042 0.000 0.856 469 R HN 0.258 nan 8.270 nan 0.000 0.436 470 L N 0.780 121.873 121.223 -0.217 0.000 2.017 470 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 470 L C 2.131 178.823 176.870 -0.297 0.000 1.073 470 L CA 1.537 56.222 54.840 -0.257 0.000 0.745 470 L CB -0.394 41.463 42.059 -0.336 0.000 0.894 470 L HN -0.110 nan 8.230 nan 0.000 0.432 471 V N 0.013 119.656 119.914 -0.451 0.000 2.287 471 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 471 V C 2.723 178.684 176.094 -0.221 0.000 1.053 471 V CA 2.280 64.333 62.300 -0.412 0.000 1.027 471 V CB -0.735 30.737 31.823 -0.584 0.000 0.646 471 V HN 0.462 nan 8.190 nan 0.000 0.447 472 R N -0.291 120.108 120.500 -0.170 0.000 2.091 472 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 472 R C 2.420 178.761 176.300 0.068 0.000 1.136 472 R CA 1.817 57.959 56.100 0.070 0.000 0.959 472 R CB -0.336 30.006 30.300 0.071 0.000 0.856 472 R HN 0.680 nan 8.270 nan 0.000 0.437 473 E N 0.977 121.165 120.200 -0.020 0.000 2.106 473 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 473 E C 1.882 178.445 176.600 -0.062 0.000 0.984 473 E CA 0.935 57.312 56.400 -0.038 0.000 0.806 473 E CB 0.053 29.715 29.700 -0.062 0.000 0.750 473 E HN 0.320 nan 8.360 nan 0.000 0.458 474 I N 0.883 121.414 120.570 -0.065 0.000 2.353 474 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 474 I C 2.574 178.658 176.117 -0.055 0.000 1.119 474 I CA 0.778 62.020 61.300 -0.096 0.000 1.417 474 I CB -0.289 37.687 38.000 -0.040 0.000 1.078 474 I HN 0.156 nan 8.210 nan 0.000 0.421 475 A N 0.418 123.321 122.820 0.138 0.000 1.902 475 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 475 A C 2.247 179.918 177.584 0.145 0.000 1.181 475 A CA 1.775 53.993 52.037 0.302 0.000 0.623 475 A CB -0.626 18.666 19.000 0.487 0.000 0.818 475 A HN 0.389 nan 8.150 nan 0.000 0.443 476 Q N 0.618 120.454 119.800 0.059 0.000 2.173 476 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 476 Q C 0.934 176.899 176.000 -0.058 0.000 0.989 476 Q CA 2.263 58.070 55.803 0.007 0.000 0.872 476 Q CB -0.453 28.280 28.738 -0.007 0.000 0.909 476 Q HN 0.658 nan 8.270 nan 0.000 0.420 477 D N -1.226 119.057 120.400 -0.196 0.000 2.312 477 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 477 D C 0.981 177.112 176.300 -0.282 0.000 0.964 477 D CA 0.765 54.578 54.000 -0.312 0.000 0.877 477 D CB -0.117 40.364 40.800 -0.532 0.000 0.924 477 D HN 0.407 nan 8.370 nan 0.000 0.515 478 F N -0.048 119.906 119.950 0.006 0.000 2.559 478 F HA 0.228 4.755 4.527 0.000 0.000 0.286 478 F C 1.141 176.936 175.800 -0.008 0.000 1.108 478 F CA -0.119 57.881 58.000 0.001 0.000 1.436 478 F CB 0.813 39.818 39.000 0.008 0.000 1.130 478 F HN -0.307 nan 8.300 nan 0.000 0.584 479 K N 0.889 121.386 120.400 0.162 0.000 2.582 479 K HA 0.162 4.482 4.320 -0.000 0.000 0.259 479 K C -0.732 175.889 176.600 0.034 0.000 0.973 479 K CA -0.360 55.972 56.287 0.075 0.000 0.880 479 K CB 1.286 33.817 32.500 0.052 0.000 1.310 479 K HN 0.050 nan 8.250 nan 0.000 0.443 480 T N 0.476 115.038 114.554 0.015 0.000 2.813 480 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 480 T C 0.306 175.000 174.700 -0.011 0.000 1.036 480 T CA 0.277 62.378 62.100 0.002 0.000 1.044 480 T CB 0.695 69.563 68.868 -0.001 0.000 0.993 480 T HN 0.755 nan 8.240 nan 0.000 0.535 481 D N -0.313 120.080 120.400 -0.011 0.000 2.705 481 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 481 D C -0.851 175.424 176.300 -0.042 0.000 1.137 481 D CA 0.423 54.412 54.000 -0.018 0.000 0.677 481 D CB -1.543 39.247 40.800 -0.016 0.000 1.049 481 D HN 0.643 nan 8.370 nan 0.000 0.427 482 L N 0.609 121.797 121.223 -0.059 0.000 2.344 482 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 482 L C 0.898 177.675 176.870 -0.155 0.000 1.035 482 L CA -0.856 53.894 54.840 -0.150 0.000 0.807 482 L CB 1.553 43.463 42.059 -0.249 0.000 1.237 482 L HN -0.001 nan 8.230 nan 0.000 0.442 483 R N 2.064 122.431 120.500 -0.221 0.000 2.599 483 R HA 0.523 4.863 4.340 -0.000 0.000 0.295 483 R C -1.564 174.598 176.300 -0.230 0.000 0.963 483 R CA -0.587 55.439 56.100 -0.122 0.000 0.883 483 R CB 1.986 32.255 30.300 -0.051 0.000 1.171 483 R HN 0.289 nan 8.270 nan 0.000 0.450 484 F N 1.587 121.550 119.950 0.022 0.000 2.436 484 F HA 0.268 4.794 4.527 -0.000 0.000 0.340 484 F C 0.881 176.698 175.800 0.027 0.000 1.113 484 F CA -0.610 57.406 58.000 0.027 0.000 1.022 484 F CB 1.758 40.779 39.000 0.035 0.000 1.128 484 F HN 0.222 nan 8.300 nan 0.000 0.466 485 Q N 1.107 121.038 119.800 0.218 0.000 2.421 485 Q HA 0.013 4.353 4.340 -0.000 0.000 0.255 485 Q C 1.292 177.377 176.000 0.142 0.000 1.013 485 Q CA 0.037 55.923 55.803 0.137 0.000 0.895 485 Q CB 1.126 29.923 28.738 0.098 0.000 1.271 485 Q HN 0.824 nan 8.270 nan 0.000 0.460 486 S N 1.077 116.834 115.700 0.095 0.000 2.365 486 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 486 S C 1.817 176.457 174.600 0.067 0.000 1.039 486 S CA 2.118 60.363 58.200 0.074 0.000 1.033 486 S CB -0.167 63.064 63.200 0.052 0.000 0.887 486 S HN 0.756 nan 8.310 nan 0.000 0.447 487 S N 1.360 117.099 115.700 0.064 0.000 2.406 487 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 487 S C 2.086 176.727 174.600 0.067 0.000 1.020 487 S CA 0.909 59.142 58.200 0.054 0.000 0.965 487 S CB -0.778 62.449 63.200 0.045 0.000 0.798 487 S HN 0.664 nan 8.310 nan 0.000 0.488 488 A N 1.791 124.673 122.820 0.104 0.000 1.902 488 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 488 A C 2.382 180.026 177.584 0.099 0.000 1.181 488 A CA 1.655 53.772 52.037 0.133 0.000 0.623 488 A CB -1.073 18.067 19.000 0.234 0.000 0.818 488 A HN 0.445 nan 8.150 nan 0.000 0.443 489 V N -0.200 119.756 119.914 0.070 0.000 2.427 489 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 489 V C 2.641 178.766 176.094 0.051 0.000 1.051 489 V CA 1.786 64.100 62.300 0.023 0.000 1.048 489 V CB -0.757 31.067 31.823 0.001 0.000 0.666 489 V HN 0.464 nan 8.190 nan 0.000 0.456 490 M N 0.299 119.916 119.600 0.028 0.000 2.065 490 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 490 M C 2.521 178.813 176.300 -0.013 0.000 1.071 490 M CA 2.411 57.706 55.300 -0.008 0.000 1.109 490 M CB -1.587 31.012 32.600 -0.001 0.000 1.313 490 M HN 0.393 nan 8.290 nan 0.000 0.408 491 A N 0.521 123.351 122.820 0.016 0.000 1.881 491 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 491 A C 2.333 179.933 177.584 0.027 0.000 1.215 491 A CA 2.097 54.146 52.037 0.021 0.000 0.648 491 A CB -1.309 17.713 19.000 0.037 0.000 0.832 491 A HN 0.516 nan 8.150 nan 0.000 0.455 492 L N -1.165 120.094 121.223 0.060 0.000 2.081 492 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 492 L C 2.961 179.897 176.870 0.109 0.000 1.080 492 L CA 2.077 56.983 54.840 0.110 0.000 0.754 492 L CB -0.427 41.726 42.059 0.156 0.000 0.893 492 L HN 0.661 nan 8.230 nan 0.000 0.433 493 Q N -0.492 119.280 119.800 -0.047 0.000 2.083 493 Q HA -0.196 4.144 4.340 -0.000 0.000 0.198 493 Q C 2.151 178.004 176.000 -0.245 0.000 0.969 493 Q CA 1.081 56.597 55.803 -0.478 0.000 0.838 493 Q CB 0.162 28.426 28.738 -0.791 0.000 0.900 493 Q HN 0.354 nan 8.270 nan 0.000 0.436 494 E N 0.109 120.234 120.200 -0.126 0.000 2.085 494 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 494 E C 1.795 178.382 176.600 -0.020 0.000 0.994 494 E CA 1.221 57.581 56.400 -0.066 0.000 0.801 494 E CB -0.137 29.543 29.700 -0.034 0.000 0.743 494 E HN 0.474 nan 8.360 nan 0.000 0.453 495 A N 0.709 123.533 122.820 0.007 0.000 1.872 495 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 495 A C 2.503 180.143 177.584 0.094 0.000 1.187 495 A CA 1.571 53.637 52.037 0.048 0.000 0.614 495 A CB -0.447 18.580 19.000 0.045 0.000 0.826 495 A HN 0.165 nan 8.150 nan 0.000 0.442 496 S N -0.015 115.743 115.700 0.096 0.000 2.359 496 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 496 S C 1.868 176.560 174.600 0.153 0.000 1.035 496 S CA 1.662 59.966 58.200 0.173 0.000 1.018 496 S CB -0.340 63.007 63.200 0.245 0.000 0.876 496 S HN 0.693 nan 8.310 nan 0.000 0.448 497 E N 1.303 121.526 120.200 0.039 0.000 2.047 497 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 497 E C 2.450 179.075 176.600 0.041 0.000 0.987 497 E CA 0.928 57.342 56.400 0.024 0.000 0.799 497 E CB -0.313 29.362 29.700 -0.042 0.000 0.752 497 E HN 0.491 nan 8.360 nan 0.000 0.449 498 A N 1.184 124.030 122.820 0.044 0.000 1.892 498 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 498 A C 2.082 179.701 177.584 0.059 0.000 1.188 498 A CA 1.833 53.898 52.037 0.046 0.000 0.631 498 A CB -0.888 18.142 19.000 0.051 0.000 0.822 498 A HN 0.429 nan 8.150 nan 0.000 0.447 499 Y N 0.231 120.527 120.300 -0.006 0.000 2.060 499 Y HA -0.158 4.392 4.550 -0.000 0.000 0.276 499 Y C 2.056 177.934 175.900 -0.037 0.000 1.127 499 Y CA 1.874 59.964 58.100 -0.016 0.000 1.104 499 Y CB -0.720 37.734 38.460 -0.010 0.000 0.983 499 Y HN 0.189 nan 8.280 nan 0.000 0.483 500 L N -0.654 120.444 121.223 -0.207 0.000 2.051 500 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 500 L C 2.430 179.152 176.870 -0.247 0.000 1.076 500 L CA 1.519 56.158 54.840 -0.336 0.000 0.758 500 L CB -0.834 41.194 42.059 -0.051 0.000 0.890 500 L HN 0.225 nan 8.230 nan 0.000 0.433 501 V N -0.034 119.854 119.914 -0.042 0.000 2.252 501 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 501 V C 2.722 178.820 176.094 0.007 0.000 1.056 501 V CA 2.069 64.409 62.300 0.066 0.000 1.022 501 V CB -0.932 30.918 31.823 0.045 0.000 0.641 501 V HN 0.548 nan 8.190 nan 0.000 0.445 502 A N -0.488 122.278 122.820 -0.089 0.000 1.933 502 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 502 A C 2.139 179.622 177.584 -0.168 0.000 1.175 502 A CA 2.027 54.004 52.037 -0.099 0.000 0.628 502 A CB -0.580 18.362 19.000 -0.097 0.000 0.814 502 A HN 0.472 nan 8.150 nan 0.000 0.444 503 L N -1.468 119.540 121.223 -0.358 0.000 2.131 503 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 503 L C 2.055 178.738 176.870 -0.312 0.000 1.092 503 L CA 1.624 56.212 54.840 -0.420 0.000 0.759 503 L CB -0.710 40.934 42.059 -0.690 0.000 0.903 503 L HN 0.421 nan 8.230 nan 0.000 0.435 504 F N -0.050 119.823 119.950 -0.128 0.000 2.206 504 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 504 F C 2.306 178.073 175.800 -0.054 0.000 1.090 504 F CA 1.071 59.025 58.000 -0.077 0.000 1.323 504 F CB -0.029 38.930 39.000 -0.069 0.000 1.028 504 F HN 0.191 nan 8.300 nan 0.000 0.492 505 E N 0.102 120.369 120.200 0.110 0.000 2.077 505 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 505 E C 1.477 178.099 176.600 0.038 0.000 0.989 505 E CA 1.375 57.813 56.400 0.064 0.000 0.800 505 E CB -0.300 29.418 29.700 0.031 0.000 0.746 505 E HN 0.387 nan 8.360 nan 0.000 0.452 506 D N 0.530 120.931 120.400 0.002 0.000 2.144 506 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 506 D C 1.963 178.269 176.300 0.011 0.000 0.984 506 D CA 1.172 55.167 54.000 -0.009 0.000 0.834 506 D CB -0.338 40.438 40.800 -0.039 0.000 0.955 506 D HN 0.094 nan 8.370 nan 0.000 0.465 507 T N 0.776 115.347 114.554 0.028 0.000 2.777 507 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 507 T C 1.738 176.489 174.700 0.085 0.000 1.040 507 T CA 1.202 63.338 62.100 0.060 0.000 1.141 507 T CB -0.254 68.676 68.868 0.105 0.000 0.868 507 T HN 0.066 nan 8.240 nan 0.000 0.444 508 N N 1.190 119.950 118.700 0.099 0.000 2.069 508 N HA -0.040 4.700 4.740 -0.000 0.000 0.191 508 N C 1.766 177.316 175.510 0.068 0.000 1.031 508 N CA 1.266 54.365 53.050 0.082 0.000 0.852 508 N CB -0.594 37.934 38.487 0.069 0.000 1.018 508 N HN 0.323 nan 8.380 nan 0.000 0.423 509 L N -0.358 120.897 121.223 0.053 0.000 2.081 509 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 509 L C 2.323 179.232 176.870 0.066 0.000 1.080 509 L CA 1.073 55.942 54.840 0.048 0.000 0.754 509 L CB -0.503 41.569 42.059 0.022 0.000 0.893 509 L HN 0.362 nan 8.230 nan 0.000 0.433 510 C N -0.786 118.548 119.300 0.057 0.000 2.446 510 C HA -0.032 4.428 4.460 -0.000 0.000 0.279 510 C C 3.020 178.067 174.990 0.096 0.000 1.366 510 C CA 0.468 59.528 59.018 0.070 0.000 1.763 510 C CB -1.005 26.761 27.740 0.042 0.000 1.929 510 C HN 0.600 nan 8.230 nan 0.000 0.509 511 A N 0.965 123.840 122.820 0.092 0.000 1.854 511 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 511 A C 1.992 179.626 177.584 0.084 0.000 1.192 511 A CA 1.277 53.379 52.037 0.109 0.000 0.611 511 A CB -0.530 18.546 19.000 0.128 0.000 0.832 511 A HN 0.539 nan 8.150 nan 0.000 0.442 512 I N -0.814 119.807 120.570 0.086 0.000 2.361 512 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 512 I C 2.508 178.657 176.117 0.053 0.000 1.133 512 I CA 1.608 62.948 61.300 0.067 0.000 1.413 512 I CB -0.702 37.337 38.000 0.065 0.000 1.073 512 I HN 0.550 nan 8.210 nan 0.000 0.424 513 H N 1.716 120.774 119.070 -0.020 0.000 2.456 513 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 513 H C 1.646 176.931 175.328 -0.072 0.000 1.079 513 H CA 1.271 57.298 56.048 -0.035 0.000 1.322 513 H CB 0.399 30.145 29.762 -0.028 0.000 1.388 513 H HN 0.337 nan 8.280 nan 0.000 0.538 514 A N 0.867 123.592 122.820 -0.158 0.000 2.640 514 A HA 0.186 4.506 4.320 -0.000 0.000 0.282 514 A C 0.406 177.730 177.584 -0.433 0.000 1.357 514 A CA -0.273 51.563 52.037 -0.335 0.000 0.946 514 A CB -0.326 18.472 19.000 -0.336 0.000 1.065 514 A HN 0.420 nan 8.150 nan 0.000 0.541 515 K N 0.458 120.732 120.400 -0.212 0.000 3.278 515 K HA -0.214 4.106 4.320 -0.000 0.000 0.270 515 K C -0.373 176.291 176.600 0.106 0.000 0.955 515 K CA 1.327 57.571 56.287 -0.073 0.000 0.723 515 K CB -1.959 30.499 32.500 -0.071 0.000 1.382 515 K HN 0.916 nan 8.250 nan 0.000 0.461 516 H N -2.352 116.716 119.070 -0.003 0.000 2.960 516 H HA 0.472 5.028 4.556 -0.000 0.000 0.338 516 H C 0.537 175.871 175.328 0.009 0.000 1.261 516 H CA -0.789 55.262 56.048 0.004 0.000 1.136 516 H CB 1.757 31.526 29.762 0.010 0.000 1.875 516 H HN 0.002 nan 8.280 nan 0.000 0.550 517 V N -2.572 117.419 119.914 0.128 0.000 3.432 517 V HA 0.242 4.362 4.120 -0.000 0.000 0.290 517 V C -0.031 176.083 176.094 0.033 0.000 1.591 517 V CA -0.096 62.242 62.300 0.063 0.000 1.069 517 V CB 0.664 32.507 31.823 0.033 0.000 0.892 517 V HN 0.532 nan 8.190 nan 0.000 0.436 518 T N 4.723 119.290 114.554 0.021 0.000 2.770 518 T HA 0.659 5.009 4.350 -0.000 0.000 0.297 518 T C 0.004 174.730 174.700 0.042 0.000 0.997 518 T CA -0.099 61.999 62.100 -0.003 0.000 0.949 518 T CB 1.242 70.074 68.868 -0.060 0.000 0.941 518 T HN 0.554 nan 8.240 nan 0.000 0.457 519 I N 1.984 122.585 120.570 0.050 0.000 2.517 519 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 519 I C 0.035 176.202 176.117 0.083 0.000 1.106 519 I CA -0.077 61.275 61.300 0.088 0.000 1.402 519 I CB 0.146 38.212 38.000 0.111 0.000 1.399 519 I HN 0.412 nan 8.210 nan 0.000 0.535 520 M N 6.331 125.987 119.600 0.094 0.000 2.705 520 M HA 0.411 4.891 4.480 -0.000 0.000 0.311 520 M C -1.693 174.653 176.300 0.077 0.000 1.214 520 M CA -1.706 53.641 55.300 0.077 0.000 0.920 520 M CB 1.481 34.126 32.600 0.075 0.000 1.687 520 M HN 0.262 nan 8.290 nan 0.000 0.481 521 P HA -0.251 nan 4.420 nan 0.000 0.217 521 P C 0.993 178.321 177.300 0.046 0.000 1.158 521 P CA 1.795 64.927 63.100 0.053 0.000 0.887 521 P CB -0.148 31.578 31.700 0.042 0.000 0.792 522 K N -0.680 119.749 120.400 0.049 0.000 2.147 522 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 522 K C 1.329 177.956 176.600 0.045 0.000 1.049 522 K CA 1.833 58.146 56.287 0.044 0.000 0.936 522 K CB -0.794 31.734 32.500 0.047 0.000 0.722 522 K HN 0.062 nan 8.250 nan 0.000 0.446 523 D N 1.236 121.673 120.400 0.060 0.000 2.178 523 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 523 D C 2.032 178.355 176.300 0.039 0.000 0.974 523 D CA 1.018 55.054 54.000 0.060 0.000 0.841 523 D CB -0.020 40.832 40.800 0.087 0.000 0.953 523 D HN 0.342 nan 8.370 nan 0.000 0.478 524 I N 0.720 121.310 120.570 0.033 0.000 2.277 524 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 524 I C 2.484 178.597 176.117 -0.006 0.000 1.094 524 I CA 0.721 62.019 61.300 -0.003 0.000 1.393 524 I CB -0.122 37.870 38.000 -0.015 0.000 1.078 524 I HN -0.070 nan 8.210 nan 0.000 0.417 525 Q N 0.307 120.113 119.800 0.009 0.000 2.062 525 Q HA -0.303 4.037 4.340 -0.000 0.000 0.209 525 Q C 2.271 178.275 176.000 0.006 0.000 0.996 525 Q CA 2.077 57.886 55.803 0.009 0.000 0.859 525 Q CB -0.397 28.351 28.738 0.017 0.000 0.920 525 Q HN 0.382 nan 8.270 nan 0.000 0.415 526 L N 0.443 121.671 121.223 0.009 0.000 2.017 526 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 526 L C 2.157 179.024 176.870 -0.006 0.000 1.073 526 L CA 2.179 57.022 54.840 0.005 0.000 0.745 526 L CB -0.811 41.254 42.059 0.011 0.000 0.894 526 L HN 0.155 nan 8.230 nan 0.000 0.432 527 A N -0.156 122.658 122.820 -0.010 0.000 1.865 527 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 527 A C 2.430 180.003 177.584 -0.019 0.000 1.191 527 A CA 2.043 54.066 52.037 -0.023 0.000 0.623 527 A CB -0.663 18.314 19.000 -0.038 0.000 0.826 527 A HN 0.531 nan 8.150 nan 0.000 0.444 528 R N -1.361 119.130 120.500 -0.015 0.000 2.127 528 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 528 R C 2.446 178.750 176.300 0.007 0.000 1.134 528 R CA 1.192 57.293 56.100 0.002 0.000 0.975 528 R CB -0.287 30.019 30.300 0.010 0.000 0.865 528 R HN 0.370 nan 8.270 nan 0.000 0.447 529 R N 1.563 122.064 120.500 0.002 0.000 2.075 529 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 529 R C 1.770 178.070 176.300 -0.001 0.000 1.126 529 R CA 1.391 57.492 56.100 0.003 0.000 0.963 529 R CB -0.279 30.023 30.300 0.002 0.000 0.858 529 R HN 0.256 nan 8.270 nan 0.000 0.435 530 I N 0.245 120.811 120.570 -0.007 0.000 3.291 530 I HA -0.061 4.109 4.170 -0.000 0.000 0.279 530 I C 1.588 177.700 176.117 -0.008 0.000 1.294 530 I CA 0.527 61.820 61.300 -0.012 0.000 1.428 530 I CB -0.033 37.953 38.000 -0.023 0.000 1.070 530 I HN 0.027 nan 8.210 nan 0.000 0.478 531 R N 0.358 120.858 120.500 -0.001 0.000 2.362 531 R HA 0.187 4.527 4.340 -0.000 0.000 0.227 531 R C 1.383 177.691 176.300 0.013 0.000 0.905 531 R CA 0.581 56.685 56.100 0.007 0.000 1.067 531 R CB 0.588 30.898 30.300 0.017 0.000 1.078 531 R HN 0.371 nan 8.270 nan 0.000 0.516 532 G N 1.169 109.974 108.800 0.009 0.000 2.176 532 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 532 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 532 G C 0.485 175.392 174.900 0.012 0.000 0.979 532 G CA 0.262 45.367 45.100 0.008 0.000 0.641 532 G HN 0.428 nan 8.290 nan 0.000 0.530 533 E N -0.538 119.675 120.200 0.020 0.000 2.515 533 E HA 0.075 4.425 4.350 -0.000 0.000 0.201 533 E C 2.375 178.985 176.600 0.016 0.000 1.071 533 E CA 0.629 57.044 56.400 0.025 0.000 0.880 533 E CB 0.056 29.786 29.700 0.049 0.000 0.828 533 E HN 0.629 nan 8.360 nan 0.000 0.540 534 R N -0.714 119.793 120.500 0.012 0.000 3.059 534 R HA 0.239 4.579 4.340 -0.000 0.000 0.161 534 R C 0.785 177.089 176.300 0.006 0.000 0.758 534 R CA 0.362 56.467 56.100 0.009 0.000 1.064 534 R CB 0.160 30.466 30.300 0.009 0.000 1.538 534 R HN -0.023 nan 8.270 nan 0.000 0.574 535 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 0.002 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486