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 2oku_1_A DATA FIRST_RESID 443 DATA SEQUENCE QVVAAIRHIT TGTYIARIRE EYQQTEVKPE LQPXKEALAR XTDRAEALIA DATA SEQUENCE FVTEQKDQEL LDFQARRLVE XTAHAVFGHL LXLAANDDDS FRQSAEVYLR DATA SEQUENCE YGQAEQEKID SYVRAFRPEE LT 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 443 Q HA 0.000 nan 4.340 nan 0.000 0.214 443 Q C 0.000 176.017 176.000 0.028 0.000 1.003 443 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 443 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 444 V N 1.204 121.135 119.914 0.028 0.000 2.295 444 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 444 V C 2.231 178.346 176.094 0.034 0.000 1.049 444 V CA 2.019 64.336 62.300 0.028 0.000 1.024 444 V CB -0.501 31.334 31.823 0.021 0.000 0.648 444 V HN 0.407 nan 8.190 nan 0.000 0.447 445 V N 0.278 120.212 119.914 0.033 0.000 2.278 445 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 445 V C 2.557 178.678 176.094 0.044 0.000 1.062 445 V CA 2.741 65.062 62.300 0.036 0.000 1.038 445 V CB -0.699 31.143 31.823 0.032 0.000 0.646 445 V HN 0.555 nan 8.190 nan 0.000 0.447 446 A N -0.254 122.591 122.820 0.041 0.000 1.877 446 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 446 A C 2.432 180.053 177.584 0.061 0.000 1.186 446 A CA 2.179 54.242 52.037 0.042 0.000 0.620 446 A CB -1.163 17.853 19.000 0.028 0.000 0.822 446 A HN 0.965 nan 8.150 nan 0.000 0.443 447 A N -0.033 122.823 122.820 0.060 0.000 2.131 447 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 447 A C 1.765 179.450 177.584 0.169 0.000 1.158 447 A CA 1.451 53.536 52.037 0.081 0.000 0.665 447 A CB -0.724 18.313 19.000 0.061 0.000 0.795 447 A HN 1.176 nan 8.150 nan 0.000 0.460 448 I N -5.405 115.254 120.570 0.148 0.000 3.936 448 I HA 0.365 4.535 4.170 -0.000 0.000 0.330 448 I C 1.384 177.584 176.117 0.137 0.000 1.509 448 I CA -0.292 61.099 61.300 0.151 0.000 1.126 448 I CB 0.225 38.244 38.000 0.030 0.000 1.115 448 I HN 0.064 nan 8.210 nan 0.000 0.424 449 R N 1.643 122.255 120.500 0.187 0.000 2.105 449 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 449 R C 2.334 178.716 176.300 0.137 0.000 1.135 449 R CA 2.328 58.502 56.100 0.124 0.000 0.967 449 R CB -0.435 29.922 30.300 0.094 0.000 0.861 449 R HN 0.742 nan 8.270 nan 0.000 0.442 450 H N -0.338 118.736 119.070 0.007 0.000 2.457 450 H HA -0.057 4.499 4.556 -0.000 0.000 0.294 450 H C 1.869 177.216 175.328 0.032 0.000 1.064 450 H CA 0.886 56.929 56.048 -0.009 0.000 1.330 450 H CB -0.252 29.483 29.762 -0.045 0.000 1.395 450 H HN 0.141 nan 8.280 nan 0.000 0.541 451 I N 2.242 122.560 120.570 -0.419 0.000 2.193 451 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 451 I C 2.736 178.805 176.117 -0.081 0.000 1.084 451 I CA 1.819 62.969 61.300 -0.249 0.000 1.365 451 I CB -1.409 36.435 38.000 -0.259 0.000 1.064 451 I HN 0.437 nan 8.210 nan 0.000 0.410 452 T N -2.053 112.474 114.554 -0.045 0.000 2.788 452 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 452 T C 1.821 176.522 174.700 0.002 0.000 1.044 452 T CA 1.810 63.905 62.100 -0.008 0.000 1.139 452 T CB -0.906 67.966 68.868 0.006 0.000 0.867 452 T HN 0.183 nan 8.240 nan 0.000 0.454 453 T N 0.835 115.392 114.554 0.005 0.000 2.904 453 T HA 0.328 4.678 4.350 -0.000 0.000 0.267 453 T C 1.461 176.163 174.700 0.004 0.000 1.059 453 T CA 1.116 63.221 62.100 0.009 0.000 1.137 453 T CB -0.739 68.139 68.868 0.016 0.000 0.879 453 T HN 0.883 nan 8.240 nan 0.000 0.467 454 G N 1.475 110.276 108.800 0.001 0.000 2.207 454 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 454 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 454 G C 0.903 175.802 174.900 -0.001 0.000 1.053 454 G CA 0.827 45.933 45.100 0.010 0.000 0.764 454 G HN 0.580 nan 8.290 nan 0.000 0.495 455 T N -3.040 111.498 114.554 -0.027 0.000 2.788 455 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 455 T C 1.862 176.486 174.700 -0.128 0.000 1.044 455 T CA 2.041 64.085 62.100 -0.094 0.000 1.139 455 T CB -0.243 68.544 68.868 -0.135 0.000 0.867 455 T HN 0.416 nan 8.240 nan 0.000 0.454 456 Y N 1.218 121.504 120.300 -0.022 0.000 2.314 456 Y HA 0.150 4.700 4.550 -0.000 0.000 0.293 456 Y C 2.507 178.372 175.900 -0.058 0.000 1.129 456 Y CA 0.027 58.110 58.100 -0.029 0.000 1.201 456 Y CB -0.379 38.078 38.460 -0.006 0.000 0.999 456 Y HN 0.148 nan 8.280 nan 0.000 0.541 457 I N -0.123 120.514 120.570 0.111 0.000 2.208 457 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 457 I C 2.510 178.620 176.117 -0.011 0.000 1.097 457 I CA 1.539 62.864 61.300 0.042 0.000 1.363 457 I CB -1.780 36.242 38.000 0.036 0.000 1.051 457 I HN 0.174 nan 8.210 nan 0.000 0.413 458 A N 0.587 123.389 122.820 -0.030 0.000 1.898 458 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 458 A C 2.569 180.084 177.584 -0.114 0.000 1.181 458 A CA 1.685 53.685 52.037 -0.060 0.000 0.620 458 A CB -0.644 18.320 19.000 -0.059 0.000 0.819 458 A HN 0.350 nan 8.150 nan 0.000 0.442 459 R N -0.331 120.075 120.500 -0.156 0.000 2.081 459 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 459 R C 1.950 177.982 176.300 -0.447 0.000 1.131 459 R CA 1.598 57.516 56.100 -0.303 0.000 0.960 459 R CB -0.409 29.690 30.300 -0.335 0.000 0.856 459 R HN 0.545 nan 8.270 nan 0.000 0.436 460 I N 0.381 120.768 120.570 -0.304 0.000 2.127 460 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 460 I C 2.490 178.507 176.117 -0.167 0.000 1.075 460 I CA 1.650 62.778 61.300 -0.286 0.000 1.334 460 I CB -0.184 37.678 38.000 -0.231 0.000 1.040 460 I HN 0.228 nan 8.210 nan 0.000 0.405 461 R N 0.224 120.664 120.500 -0.099 0.000 2.090 461 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 461 R C 2.068 178.343 176.300 -0.041 0.000 1.110 461 R CA 1.167 57.245 56.100 -0.036 0.000 0.973 461 R CB -0.112 30.178 30.300 -0.016 0.000 0.869 461 R HN 0.434 nan 8.270 nan 0.000 0.440 462 E N -0.464 119.686 120.200 -0.082 0.000 2.250 462 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 462 E C 1.507 178.062 176.600 -0.075 0.000 0.986 462 E CA 0.646 57.004 56.400 -0.069 0.000 0.849 462 E CB 0.393 30.047 29.700 -0.076 0.000 0.797 462 E HN 0.327 nan 8.360 nan 0.000 0.482 463 E N -0.700 119.417 120.200 -0.138 0.000 2.476 463 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 463 E C 1.421 178.037 176.600 0.027 0.000 0.966 463 E CA -0.055 56.282 56.400 -0.107 0.000 1.114 463 E CB 0.048 29.608 29.700 -0.234 0.000 1.151 463 E HN 0.064 nan 8.360 nan 0.000 0.487 464 Y N 1.512 121.805 120.300 -0.012 0.000 2.200 464 Y HA -0.052 4.498 4.550 -0.000 0.000 0.290 464 Y C 2.324 178.278 175.900 0.089 0.000 1.137 464 Y CA 0.895 59.012 58.100 0.029 0.000 1.163 464 Y CB -0.464 37.971 38.460 -0.043 0.000 0.988 464 Y HN 0.152 nan 8.280 nan 0.000 0.518 465 Q N 0.068 119.991 119.800 0.205 0.000 2.436 465 Q HA -0.101 4.239 4.340 -0.000 0.000 0.209 465 Q C 1.326 177.400 176.000 0.122 0.000 0.965 465 Q CA 0.687 56.601 55.803 0.185 0.000 0.910 465 Q CB -0.001 28.823 28.738 0.143 0.000 0.980 465 Q HN 0.579 nan 8.270 nan 0.000 0.491 466 Q N -0.281 119.579 119.800 0.100 0.000 2.360 466 Q HA 0.071 4.411 4.340 -0.000 0.000 0.202 466 Q C 0.185 176.233 176.000 0.080 0.000 0.915 466 Q CA 0.211 56.057 55.803 0.072 0.000 0.943 466 Q CB 0.187 28.952 28.738 0.046 0.000 1.064 466 Q HN 0.177 nan 8.270 nan 0.000 0.511 467 T N 2.344 116.964 114.554 0.109 0.000 2.853 467 T HA 0.022 4.372 4.350 -0.000 0.000 0.298 467 T C 0.251 174.995 174.700 0.074 0.000 0.978 467 T CA -0.006 62.153 62.100 0.097 0.000 1.152 467 T CB 0.786 69.725 68.868 0.119 0.000 0.914 467 T HN 0.159 nan 8.240 nan 0.000 0.539 468 E N 3.059 123.293 120.200 0.056 0.000 2.257 468 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 468 E C -0.172 176.452 176.600 0.040 0.000 1.049 468 E CA -0.717 55.709 56.400 0.043 0.000 0.876 468 E CB 0.412 30.133 29.700 0.034 0.000 1.035 468 E HN 0.513 nan 8.360 nan 0.000 0.419 469 V N 1.284 121.221 119.914 0.037 0.000 2.960 469 V HA 0.538 4.658 4.120 -0.000 0.000 0.315 469 V C -0.263 175.845 176.094 0.023 0.000 1.087 469 V CA -1.187 61.132 62.300 0.031 0.000 0.982 469 V CB 1.685 33.528 31.823 0.033 0.000 1.039 469 V HN 0.587 nan 8.190 nan 0.000 0.437 470 K N 2.385 122.796 120.400 0.018 0.000 2.219 470 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 470 K C -1.781 174.828 176.600 0.014 0.000 1.008 470 K CA -1.104 55.192 56.287 0.014 0.000 0.928 470 K CB 0.748 33.254 32.500 0.009 0.000 0.983 470 K HN 0.500 nan 8.250 nan 0.000 0.484 471 P HA -0.264 nan 4.420 nan 0.000 0.217 471 P C 0.836 178.143 177.300 0.011 0.000 1.148 471 P CA 1.399 64.506 63.100 0.012 0.000 0.828 471 P CB 0.060 31.766 31.700 0.009 0.000 0.783 472 E N -0.814 119.392 120.200 0.009 0.000 2.204 472 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 472 E C 1.476 178.083 176.600 0.011 0.000 0.990 472 E CA 1.033 57.439 56.400 0.009 0.000 0.821 472 E CB -0.829 28.875 29.700 0.007 0.000 0.750 472 E HN 0.212 nan 8.360 nan 0.000 0.477 473 L N 0.692 121.922 121.223 0.013 0.000 2.616 473 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 473 L C 2.165 179.043 176.870 0.013 0.000 1.110 473 L CA 0.600 55.447 54.840 0.013 0.000 0.884 473 L CB 0.242 42.310 42.059 0.015 0.000 1.115 473 L HN 0.006 nan 8.230 nan 0.000 0.481 474 Q N 0.689 120.498 119.800 0.015 0.000 2.096 474 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 474 Q C -1.404 174.605 176.000 0.015 0.000 0.982 474 Q CA 1.162 56.975 55.803 0.018 0.000 0.850 474 Q CB -1.106 27.643 28.738 0.019 0.000 0.901 474 Q HN 0.254 nan 8.270 nan 0.000 0.422 478 E N 1.025 121.237 120.200 0.019 0.000 2.106 478 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 478 E C 1.791 178.403 176.600 0.019 0.000 0.984 478 E CA 1.219 57.635 56.400 0.027 0.000 0.806 478 E CB 0.024 29.738 29.700 0.023 0.000 0.750 478 E HN 0.429 nan 8.360 nan 0.000 0.458 479 A N 1.182 124.004 122.820 0.003 0.000 1.902 479 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 479 A C 2.177 179.757 177.584 -0.006 0.000 1.181 479 A CA 1.048 53.084 52.037 -0.002 0.000 0.623 479 A CB -0.602 18.393 19.000 -0.008 0.000 0.818 479 A HN 0.133 nan 8.150 nan 0.000 0.443 480 L N -0.843 120.352 121.223 -0.046 0.000 2.093 480 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 480 L C 3.075 179.999 176.870 0.089 0.000 1.085 480 L CA 0.909 55.699 54.840 -0.083 0.000 0.755 480 L CB -0.508 41.266 42.059 -0.475 0.000 0.904 480 L HN 0.441 nan 8.230 nan 0.000 0.435 481 A N -0.038 122.846 122.820 0.107 0.000 1.902 481 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 481 A C 1.630 179.270 177.584 0.093 0.000 1.181 481 A CA 0.857 52.976 52.037 0.137 0.000 0.623 481 A CB -0.366 18.697 19.000 0.106 0.000 0.818 481 A HN 0.277 nan 8.150 nan 0.000 0.443 485 D N 1.646 122.082 120.400 0.061 0.000 2.123 485 D HA -0.039 4.601 4.640 -0.000 0.000 0.196 485 D C 2.062 178.383 176.300 0.035 0.000 0.992 485 D CA 1.247 55.273 54.000 0.044 0.000 0.833 485 D CB -0.092 40.732 40.800 0.039 0.000 0.954 485 D HN 0.209 nan 8.370 nan 0.000 0.455 486 R N 0.687 121.205 120.500 0.030 0.000 2.081 486 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 486 R C 2.133 178.444 176.300 0.019 0.000 1.131 486 R CA 1.510 57.620 56.100 0.016 0.000 0.960 486 R CB -0.381 29.922 30.300 0.006 0.000 0.856 486 R HN 0.125 nan 8.270 nan 0.000 0.436 487 A N 0.456 123.292 122.820 0.026 0.000 1.877 487 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 487 A C 2.086 179.687 177.584 0.028 0.000 1.186 487 A CA 1.796 53.846 52.037 0.022 0.000 0.620 487 A CB -0.727 18.283 19.000 0.018 0.000 0.822 487 A HN 0.581 nan 8.150 nan 0.000 0.443 488 E N -0.181 120.039 120.200 0.034 0.000 2.085 488 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 488 E C 2.124 178.752 176.600 0.048 0.000 0.994 488 E CA 1.185 57.607 56.400 0.037 0.000 0.801 488 E CB -0.277 29.445 29.700 0.035 0.000 0.743 488 E HN 0.531 nan 8.360 nan 0.000 0.453 489 A N 0.860 123.709 122.820 0.048 0.000 1.902 489 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 489 A C 2.123 179.764 177.584 0.095 0.000 1.181 489 A CA 1.218 53.293 52.037 0.063 0.000 0.623 489 A CB -0.595 18.432 19.000 0.043 0.000 0.818 489 A HN 0.380 nan 8.150 nan 0.000 0.443 490 L N -0.115 121.151 121.223 0.071 0.000 2.056 490 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 490 L C 2.217 179.182 176.870 0.158 0.000 1.078 490 L CA 1.512 56.412 54.840 0.099 0.000 0.749 490 L CB -0.380 41.701 42.059 0.036 0.000 0.901 490 L HN 0.432 nan 8.230 nan 0.000 0.433 491 I N -0.516 120.111 120.570 0.096 0.000 2.163 491 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 491 I C 2.593 178.765 176.117 0.092 0.000 1.085 491 I CA 1.318 62.666 61.300 0.080 0.000 1.347 491 I CB -0.665 37.359 38.000 0.041 0.000 1.044 491 I HN 0.348 nan 8.210 nan 0.000 0.408 492 A N 0.632 123.508 122.820 0.094 0.000 1.908 492 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 492 A C 2.266 179.910 177.584 0.101 0.000 1.181 492 A CA 1.639 53.725 52.037 0.081 0.000 0.627 492 A CB -1.110 17.935 19.000 0.075 0.000 0.818 492 A HN 0.489 nan 8.150 nan 0.000 0.445 493 F N 0.755 120.717 119.950 0.020 0.000 2.120 493 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 493 F C 2.110 177.930 175.800 0.033 0.000 1.095 493 F CA 2.247 60.263 58.000 0.025 0.000 1.249 493 F CB -0.222 38.795 39.000 0.027 0.000 0.995 493 F HN 0.045 nan 8.300 nan 0.000 0.480 494 V N 0.184 120.139 119.914 0.068 0.000 2.302 494 V HA -0.241 3.879 4.120 -0.000 0.000 0.243 494 V C 2.625 178.688 176.094 -0.052 0.000 1.036 494 V CA 2.153 64.446 62.300 -0.013 0.000 1.020 494 V CB -1.215 30.680 31.823 0.119 0.000 0.657 494 V HN 0.597 nan 8.190 nan 0.000 0.453 495 T N -1.242 113.307 114.554 -0.008 0.000 2.788 495 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 495 T C 1.562 176.241 174.700 -0.035 0.000 1.044 495 T CA 1.704 63.798 62.100 -0.010 0.000 1.139 495 T CB -0.467 68.405 68.868 0.008 0.000 0.867 495 T HN 0.568 nan 8.240 nan 0.000 0.454 496 E N 1.089 121.255 120.200 -0.055 0.000 2.409 496 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 496 E C 2.310 178.855 176.600 -0.091 0.000 1.024 496 E CA 0.510 56.873 56.400 -0.062 0.000 0.861 496 E CB -0.149 29.520 29.700 -0.052 0.000 0.788 496 E HN 0.690 nan 8.360 nan 0.000 0.521 497 Q N 0.583 120.304 119.800 -0.133 0.000 2.436 497 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 497 Q C -0.069 175.892 176.000 -0.066 0.000 0.965 497 Q CA 0.339 56.067 55.803 -0.125 0.000 0.910 497 Q CB -0.069 28.566 28.738 -0.172 0.000 0.980 497 Q HN 0.089 nan 8.270 nan 0.000 0.491 498 K N 1.698 122.071 120.400 -0.046 0.000 3.148 498 K HA -0.183 4.137 4.320 -0.000 0.000 0.267 498 K C -0.811 175.780 176.600 -0.015 0.000 0.996 498 K CA 0.659 56.931 56.287 -0.024 0.000 0.737 498 K CB -1.103 31.384 32.500 -0.022 0.000 1.308 498 K HN 0.157 nan 8.250 nan 0.000 0.470 499 D N 0.487 120.882 120.400 -0.009 0.000 2.440 499 D HA 0.128 4.768 4.640 -0.000 0.000 0.252 499 D C 0.765 177.080 176.300 0.025 0.000 1.180 499 D CA -0.413 53.591 54.000 0.006 0.000 0.894 499 D CB 1.593 42.396 40.800 0.005 0.000 1.111 499 D HN 0.111 nan 8.370 nan 0.000 0.544 500 Q N 2.583 122.398 119.800 0.025 0.000 2.124 500 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 500 Q C 1.216 177.248 176.000 0.054 0.000 0.977 500 Q CA 1.644 57.468 55.803 0.034 0.000 0.850 500 Q CB 0.230 28.984 28.738 0.027 0.000 0.901 500 Q HN 0.463 nan 8.270 nan 0.000 0.429 501 E N -0.079 120.154 120.200 0.056 0.000 2.077 501 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 501 E C 1.956 178.631 176.600 0.126 0.000 0.989 501 E CA 0.963 57.409 56.400 0.077 0.000 0.800 501 E CB -0.467 29.265 29.700 0.054 0.000 0.746 501 E HN 0.338 nan 8.360 nan 0.000 0.452 502 L N 0.899 122.196 121.223 0.122 0.000 2.017 502 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 502 L C 2.351 179.327 176.870 0.177 0.000 1.073 502 L CA 1.256 56.206 54.840 0.183 0.000 0.745 502 L CB -0.658 41.489 42.059 0.148 0.000 0.894 502 L HN 0.120 nan 8.230 nan 0.000 0.432 503 L N -0.443 120.844 121.223 0.107 0.000 2.017 503 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 503 L C 2.054 178.970 176.870 0.076 0.000 1.073 503 L CA 1.939 56.826 54.840 0.077 0.000 0.745 503 L CB -1.056 41.032 42.059 0.049 0.000 0.894 503 L HN 0.320 nan 8.230 nan 0.000 0.432 504 D N -0.933 119.522 120.400 0.091 0.000 2.117 504 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 504 D C 2.022 178.383 176.300 0.101 0.000 0.987 504 D CA 1.546 55.596 54.000 0.083 0.000 0.829 504 D CB -0.358 40.495 40.800 0.089 0.000 0.961 504 D HN 0.424 nan 8.370 nan 0.000 0.460 505 F N 1.442 121.388 119.950 -0.007 0.000 2.146 505 F HA -0.135 4.392 4.527 0.000 0.000 0.298 505 F C 1.958 177.718 175.800 -0.068 0.000 1.096 505 F CA 1.171 59.148 58.000 -0.038 0.000 1.275 505 F CB 0.080 39.051 39.000 -0.049 0.000 1.008 505 F HN -0.166 nan 8.300 nan 0.000 0.480 506 Q N 0.159 119.898 119.800 -0.103 0.000 2.360 506 Q HA 0.220 4.560 4.340 -0.000 0.000 0.202 506 Q C 2.271 178.199 176.000 -0.120 0.000 0.915 506 Q CA 0.657 56.360 55.803 -0.167 0.000 0.943 506 Q CB -0.387 28.360 28.738 0.014 0.000 1.064 506 Q HN 0.508 nan 8.270 nan 0.000 0.511 507 A N 1.780 124.548 122.820 -0.086 0.000 1.873 507 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 507 A C 2.199 179.732 177.584 -0.086 0.000 1.193 507 A CA 1.927 53.929 52.037 -0.059 0.000 0.629 507 A CB -0.552 18.431 19.000 -0.029 0.000 0.826 507 A HN 0.309 nan 8.150 nan 0.000 0.447 508 R N -0.576 119.852 120.500 -0.120 0.000 2.096 508 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 508 R C 2.380 178.599 176.300 -0.135 0.000 1.127 508 R CA 1.523 57.550 56.100 -0.122 0.000 0.968 508 R CB -0.237 29.982 30.300 -0.136 0.000 0.861 508 R HN 0.556 nan 8.270 nan 0.000 0.440 509 R N 0.133 120.540 120.500 -0.156 0.000 2.096 509 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 509 R C 2.349 178.599 176.300 -0.084 0.000 1.127 509 R CA 1.329 57.354 56.100 -0.124 0.000 0.968 509 R CB -0.235 29.991 30.300 -0.124 0.000 0.861 509 R HN 0.275 nan 8.270 nan 0.000 0.440 510 L N 0.015 121.196 121.223 -0.070 0.000 2.093 510 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 510 L C 2.336 179.151 176.870 -0.092 0.000 1.085 510 L CA 0.817 55.626 54.840 -0.053 0.000 0.755 510 L CB -0.457 41.585 42.059 -0.029 0.000 0.904 510 L HN 0.023 nan 8.230 nan 0.000 0.435 511 V N -0.296 119.551 119.914 -0.112 0.000 2.255 511 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 511 V C 1.461 177.420 176.094 -0.225 0.000 1.051 511 V CA 1.341 63.550 62.300 -0.153 0.000 1.018 511 V CB -0.494 31.257 31.823 -0.119 0.000 0.641 511 V HN 0.436 nan 8.190 nan 0.000 0.445 515 A N 2.061 124.562 122.820 -0.533 0.000 1.917 515 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 515 A C 1.890 178.961 177.584 -0.855 0.000 1.182 515 A CA 2.185 53.664 52.037 -0.931 0.000 0.633 515 A CB -0.996 17.315 19.000 -1.148 0.000 0.819 515 A HN 0.651 nan 8.150 nan 0.000 0.448 516 H N -0.419 118.429 119.070 -0.372 0.000 2.352 516 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 516 H C 2.580 177.889 175.328 -0.031 0.000 1.097 516 H CA 1.575 57.533 56.048 -0.150 0.000 1.311 516 H CB -0.697 29.005 29.762 -0.100 0.000 1.377 516 H HN 0.545 nan 8.280 nan 0.000 0.504 517 A N 0.723 123.587 122.820 0.074 0.000 1.873 517 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 517 A C 2.895 180.638 177.584 0.265 0.000 1.186 517 A CA 1.620 53.752 52.037 0.158 0.000 0.616 517 A CB -0.839 18.245 19.000 0.140 0.000 0.823 517 A HN 0.204 nan 8.150 nan 0.000 0.442 518 V N -0.717 119.262 119.914 0.108 0.000 2.261 518 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 518 V C 2.373 178.649 176.094 0.302 0.000 1.047 518 V CA 1.987 64.392 62.300 0.176 0.000 1.015 518 V CB -1.050 30.730 31.823 -0.071 0.000 0.642 518 V HN 0.516 nan 8.190 nan 0.000 0.446 519 F N 1.629 121.592 119.950 0.022 0.000 2.126 519 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 519 F C 2.471 178.285 175.800 0.024 0.000 1.096 519 F CA 1.340 59.348 58.000 0.014 0.000 1.255 519 F CB -1.704 37.318 39.000 0.037 0.000 0.997 519 F HN 0.223 nan 8.300 nan 0.000 0.479 520 G N -1.422 107.535 108.800 0.261 0.000 2.440 520 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 520 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 520 G C 1.396 176.288 174.900 -0.014 0.000 1.154 520 G CA 1.085 46.250 45.100 0.108 0.000 0.767 520 G HN 0.389 nan 8.290 nan 0.000 0.552 521 H N 0.090 119.176 119.070 0.026 0.000 2.353 521 H HA 0.088 4.644 4.556 -0.000 0.000 0.300 521 H C 2.654 177.854 175.328 -0.213 0.000 1.090 521 H CA 1.195 57.193 56.048 -0.084 0.000 1.327 521 H CB -0.122 29.589 29.762 -0.085 0.000 1.383 521 H HN 0.253 nan 8.280 nan 0.000 0.508 522 L N 0.089 121.264 121.223 -0.081 0.000 2.083 522 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 522 L C 0.866 177.655 176.870 -0.135 0.000 1.083 522 L CA 0.518 55.264 54.840 -0.157 0.000 0.752 522 L CB -0.453 41.534 42.059 -0.120 0.000 0.899 522 L HN 0.138 nan 8.230 nan 0.000 0.433 526 A N 0.821 123.626 122.820 -0.025 0.000 1.902 526 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 526 A C 2.271 179.925 177.584 0.116 0.000 1.181 526 A CA 2.276 54.328 52.037 0.025 0.000 0.623 526 A CB -0.509 18.457 19.000 -0.056 0.000 0.818 526 A HN 0.411 nan 8.150 nan 0.000 0.443 527 A N -0.070 122.802 122.820 0.086 0.000 1.969 527 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 527 A C 1.910 179.526 177.584 0.054 0.000 1.169 527 A CA 1.901 54.000 52.037 0.104 0.000 0.635 527 A CB -0.687 18.357 19.000 0.073 0.000 0.810 527 A HN 0.625 nan 8.150 nan 0.000 0.445 528 N N 0.315 119.036 118.700 0.036 0.000 2.188 528 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 528 N C 1.044 176.567 175.510 0.022 0.000 1.018 528 N CA 1.772 54.837 53.050 0.025 0.000 0.858 528 N CB -0.216 38.287 38.487 0.025 0.000 0.989 528 N HN 0.357 nan 8.380 nan 0.000 0.426 529 D N -0.655 119.764 120.400 0.031 0.000 2.183 529 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 529 D C -0.365 175.940 176.300 0.007 0.000 0.969 529 D CA 1.119 55.134 54.000 0.025 0.000 0.842 529 D CB -0.079 40.744 40.800 0.038 0.000 0.957 529 D HN 0.306 nan 8.370 nan 0.000 0.484 530 D N -0.526 119.880 120.400 0.009 0.000 2.479 530 D HA 0.024 4.664 4.640 -0.000 0.000 0.246 530 D C -0.188 176.049 176.300 -0.105 0.000 1.336 530 D CA -0.408 53.539 54.000 -0.090 0.000 0.967 530 D CB 1.394 42.068 40.800 -0.210 0.000 1.275 530 D HN -0.243 nan 8.370 nan 0.000 0.577 531 D N 1.271 121.620 120.400 -0.085 0.000 2.309 531 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 531 D C 1.187 177.434 176.300 -0.088 0.000 0.968 531 D CA 1.035 55.003 54.000 -0.053 0.000 0.882 531 D CB 0.550 41.327 40.800 -0.038 0.000 0.918 531 D HN 0.188 nan 8.370 nan 0.000 0.503 532 S N -0.447 115.126 115.700 -0.211 0.000 2.420 532 S HA -0.149 4.321 4.470 -0.000 0.000 0.237 532 S C 1.081 175.582 174.600 -0.164 0.000 1.023 532 S CA 0.638 58.681 58.200 -0.261 0.000 0.991 532 S CB -0.321 62.602 63.200 -0.462 0.000 0.792 532 S HN 0.356 nan 8.310 nan 0.000 0.488 533 F N 1.240 121.174 119.950 -0.026 0.000 2.797 533 F HA 0.318 4.845 4.527 0.000 0.000 0.302 533 F C 1.958 177.740 175.800 -0.029 0.000 1.130 533 F CA -0.802 57.176 58.000 -0.036 0.000 1.387 533 F CB -0.555 38.410 39.000 -0.058 0.000 1.107 533 F HN 0.078 nan 8.300 nan 0.000 0.577 534 R N 0.733 121.310 120.500 0.128 0.000 2.073 534 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 534 R C 2.248 178.594 176.300 0.076 0.000 1.134 534 R CA 1.943 58.090 56.100 0.079 0.000 0.952 534 R CB -0.331 29.994 30.300 0.041 0.000 0.850 534 R HN 0.351 nan 8.270 nan 0.000 0.433 535 Q N -0.125 119.720 119.800 0.075 0.000 2.061 535 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 535 Q C 1.901 177.957 176.000 0.093 0.000 0.984 535 Q CA 2.336 58.181 55.803 0.070 0.000 0.846 535 Q CB -0.006 28.767 28.738 0.058 0.000 0.902 535 Q HN 0.322 nan 8.270 nan 0.000 0.421 536 S N 0.359 116.129 115.700 0.118 0.000 2.368 536 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 536 S C 1.986 176.679 174.600 0.156 0.000 1.030 536 S CA 0.993 59.277 58.200 0.140 0.000 0.999 536 S CB -0.447 62.818 63.200 0.109 0.000 0.844 536 S HN 0.598 nan 8.310 nan 0.000 0.459 537 A N 1.544 124.411 122.820 0.079 0.000 1.902 537 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 537 A C 1.996 179.645 177.584 0.109 0.000 1.181 537 A CA 1.546 53.614 52.037 0.050 0.000 0.623 537 A CB -0.567 18.441 19.000 0.013 0.000 0.818 537 A HN 0.555 nan 8.150 nan 0.000 0.443 538 E N -0.467 119.787 120.200 0.090 0.000 2.110 538 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 538 E C 1.958 178.615 176.600 0.096 0.000 0.988 538 E CA 1.274 57.719 56.400 0.076 0.000 0.804 538 E CB -0.230 29.502 29.700 0.053 0.000 0.745 538 E HN 0.425 nan 8.360 nan 0.000 0.458 539 V N 0.445 120.430 119.914 0.118 0.000 2.358 539 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 539 V C 1.804 177.963 176.094 0.109 0.000 1.047 539 V CA 1.598 63.954 62.300 0.094 0.000 1.035 539 V CB -0.583 31.281 31.823 0.069 0.000 0.658 539 V HN 0.261 nan 8.190 nan 0.000 0.452 540 Y N -0.286 120.034 120.300 0.032 0.000 2.207 540 Y HA -0.230 4.319 4.550 -0.001 0.000 0.287 540 Y C 2.239 178.211 175.900 0.120 0.000 1.156 540 Y CA 1.693 59.832 58.100 0.065 0.000 1.182 540 Y CB -0.570 37.903 38.460 0.022 0.000 0.979 540 Y HN 0.204 nan 8.280 nan 0.000 0.521 541 L N 0.461 121.809 121.223 0.209 0.000 2.043 541 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 541 L C 2.226 179.144 176.870 0.080 0.000 1.075 541 L CA 1.831 56.743 54.840 0.121 0.000 0.752 541 L CB -0.404 41.695 42.059 0.067 0.000 0.891 541 L HN 0.054 nan 8.230 nan 0.000 0.432 542 R N -2.059 118.484 120.500 0.072 0.000 2.092 542 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 542 R C 2.245 178.555 176.300 0.017 0.000 1.119 542 R CA 1.618 57.736 56.100 0.030 0.000 0.970 542 R CB -0.735 29.581 30.300 0.027 0.000 0.864 542 R HN 0.462 nan 8.270 nan 0.000 0.440 543 Y N 1.059 121.313 120.300 -0.077 0.000 2.097 543 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 543 Y C 2.343 178.156 175.900 -0.145 0.000 1.152 543 Y CA 1.803 59.835 58.100 -0.114 0.000 1.136 543 Y CB -0.755 37.613 38.460 -0.153 0.000 0.975 543 Y HN 0.046 nan 8.280 nan 0.000 0.498 544 G N -0.586 108.199 108.800 -0.024 0.000 2.418 544 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 544 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 544 G C 1.453 176.166 174.900 -0.311 0.000 1.158 544 G CA 0.964 45.950 45.100 -0.191 0.000 0.771 544 G HN 0.514 nan 8.290 nan 0.000 0.545 545 Q N 0.150 119.856 119.800 -0.158 0.000 2.050 545 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 545 Q C 3.053 178.935 176.000 -0.197 0.000 0.980 545 Q CA 1.242 56.962 55.803 -0.139 0.000 0.840 545 Q CB -0.285 28.411 28.738 -0.071 0.000 0.898 545 Q HN 0.468 nan 8.270 nan 0.000 0.424 546 A N 1.315 124.000 122.820 -0.225 0.000 1.883 546 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 546 A C 1.950 179.343 177.584 -0.319 0.000 1.186 546 A CA 1.513 53.409 52.037 -0.234 0.000 0.624 546 A CB -0.373 18.498 19.000 -0.215 0.000 0.822 546 A HN 0.215 nan 8.150 nan 0.000 0.444 547 E N -0.105 119.774 120.200 -0.535 0.000 2.106 547 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 547 E C 2.168 178.520 176.600 -0.414 0.000 0.984 547 E CA 1.083 57.135 56.400 -0.581 0.000 0.806 547 E CB -0.464 28.652 29.700 -0.973 0.000 0.750 547 E HN 0.749 nan 8.360 nan 0.000 0.458 548 Q N 0.313 119.867 119.800 -0.410 0.000 2.124 548 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 548 Q C 2.078 178.007 176.000 -0.118 0.000 0.977 548 Q CA 1.386 57.082 55.803 -0.179 0.000 0.850 548 Q CB -0.038 28.628 28.738 -0.121 0.000 0.901 548 Q HN 0.107 nan 8.270 nan 0.000 0.429 549 E N 1.268 121.388 120.200 -0.133 0.000 2.072 549 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 549 E C 1.553 178.111 176.600 -0.070 0.000 0.985 549 E CA 1.456 57.802 56.400 -0.090 0.000 0.801 549 E CB 0.083 29.730 29.700 -0.088 0.000 0.750 549 E HN 0.169 nan 8.360 nan 0.000 0.452 550 K N -0.113 120.233 120.400 -0.089 0.000 2.057 550 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 550 K C 2.271 178.867 176.600 -0.007 0.000 1.049 550 K CA 1.662 57.917 56.287 -0.053 0.000 0.931 550 K CB -0.259 32.186 32.500 -0.091 0.000 0.714 550 K HN 0.209 nan 8.250 nan 0.000 0.440 551 I N 0.896 121.447 120.570 -0.032 0.000 2.163 551 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 551 I C 2.211 178.353 176.117 0.042 0.000 1.081 551 I CA 1.442 62.748 61.300 0.009 0.000 1.353 551 I CB -0.319 37.675 38.000 -0.011 0.000 1.054 551 I HN 0.176 nan 8.210 nan 0.000 0.407 552 D N 0.268 120.662 120.400 -0.010 0.000 2.116 552 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 552 D C 2.303 178.569 176.300 -0.057 0.000 0.998 552 D CA 1.810 55.782 54.000 -0.046 0.000 0.836 552 D CB 0.020 40.781 40.800 -0.064 0.000 0.951 552 D HN 0.151 nan 8.370 nan 0.000 0.449 553 S N -1.747 113.940 115.700 -0.022 0.000 2.359 553 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 553 S C 1.986 176.606 174.600 0.032 0.000 1.035 553 S CA 1.335 59.528 58.200 -0.012 0.000 1.018 553 S CB -0.787 62.417 63.200 0.006 0.000 0.876 553 S HN 0.518 nan 8.310 nan 0.000 0.448 554 Y N 1.918 122.212 120.300 -0.009 0.000 2.097 554 Y HA -0.127 4.423 4.550 0.001 0.000 0.282 554 Y C 2.255 178.212 175.900 0.096 0.000 1.152 554 Y CA 2.059 60.186 58.100 0.046 0.000 1.136 554 Y CB -0.702 37.771 38.460 0.022 0.000 0.975 554 Y HN 0.131 nan 8.280 nan 0.000 0.498 555 V N 0.929 120.917 119.914 0.122 0.000 2.343 555 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 555 V C 2.353 178.476 176.094 0.048 0.000 1.051 555 V CA 2.344 64.702 62.300 0.097 0.000 1.036 555 V CB -0.607 31.301 31.823 0.141 0.000 0.654 555 V HN 0.361 nan 8.190 nan 0.000 0.451 556 R N -0.015 120.372 120.500 -0.188 0.000 2.148 556 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 556 R C 2.165 178.413 176.300 -0.087 0.000 1.088 556 R CA 1.202 57.052 56.100 -0.415 0.000 0.985 556 R CB -0.342 29.630 30.300 -0.548 0.000 0.880 556 R HN 0.524 nan 8.270 nan 0.000 0.451 557 A N 0.444 123.229 122.820 -0.059 0.000 2.178 557 A HA 0.019 4.339 4.320 -0.000 0.000 0.211 557 A C 0.448 178.014 177.584 -0.029 0.000 1.157 557 A CA -0.268 51.747 52.037 -0.038 0.000 0.780 557 A CB -0.089 18.881 19.000 -0.050 0.000 0.828 557 A HN 0.212 nan 8.150 nan 0.000 0.476 558 F N 2.133 121.974 119.950 -0.182 0.000 2.504 558 F HA 0.332 4.859 4.527 0.000 0.000 0.369 558 F C 0.603 176.369 175.800 -0.056 0.000 1.082 558 F CA -0.531 57.350 58.000 -0.199 0.000 1.216 558 F CB 0.545 39.396 39.000 -0.249 0.000 1.108 558 F HN 0.067 nan 8.300 nan 0.000 0.554 559 R N 7.793 127.838 120.500 -0.758 0.000 2.202 559 R HA 0.197 4.537 4.340 -0.000 0.000 0.334 559 R C -1.959 173.909 176.300 -0.720 0.000 1.036 559 R CA -1.475 54.309 56.100 -0.527 0.000 0.878 559 R CB 0.673 30.744 30.300 -0.381 0.000 1.067 559 R HN 0.453 nan 8.270 nan 0.000 0.457 560 P HA -0.169 nan 4.420 nan 0.000 0.219 560 P C 0.301 177.505 177.300 -0.161 0.000 1.146 560 P CA 1.095 64.130 63.100 -0.108 0.000 0.808 560 P CB 0.343 32.035 31.700 -0.013 0.000 0.779 561 E N -0.245 119.839 120.200 -0.193 0.000 2.331 561 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 561 E C 1.729 178.218 176.600 -0.185 0.000 1.008 561 E CA 0.820 57.125 56.400 -0.157 0.000 0.843 561 E CB -0.845 28.772 29.700 -0.137 0.000 0.761 561 E HN 0.415 nan 8.360 nan 0.000 0.507 562 E N 0.021 120.034 120.200 -0.311 0.000 2.268 562 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 562 E C 0.420 176.932 176.600 -0.146 0.000 0.995 562 E CA 0.441 56.678 56.400 -0.272 0.000 0.836 562 E CB -0.002 29.402 29.700 -0.492 0.000 0.763 562 E HN 0.334 nan 8.360 nan 0.000 0.491 563 L N 1.195 122.342 121.223 -0.125 0.000 2.399 563 L HA 0.172 4.512 4.340 -0.000 0.000 0.266 563 L C 0.835 177.671 176.870 -0.057 0.000 1.114 563 L CA -0.395 54.388 54.840 -0.095 0.000 0.804 563 L CB 1.234 43.239 42.059 -0.091 0.000 1.146 563 L HN -0.014 nan 8.230 nan 0.000 0.451 564 T N 0.000 114.533 114.554 -0.036 0.000 3.816 564 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 564 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 564 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 564 T HN 0.000 nan 8.240 nan 0.000 0.658