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_B DATA FIRST_RESID 445 DATA SEQUENCE VAAIRHITTG TYIARIREEY QQTEVKPELQ PXKEALARXT DRAEALIAFV DATA SEQUENCE TEQKDQELLD FQARRLVEXT AHAVFGHLLX LAANDDDSFR QSAEVYLRYG DATA SEQUENCE QAEQEKIDSY VRAFRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 445 V HA 0.000 nan 4.120 nan 0.000 0.244 445 V C 0.000 176.139 176.094 0.075 0.000 1.182 445 V CA 0.000 62.327 62.300 0.044 0.000 1.235 445 V CB 0.000 31.844 31.823 0.034 0.000 1.184 446 A N 0.787 123.662 122.820 0.090 0.000 1.877 446 A HA 0.107 4.430 4.320 0.004 0.000 0.216 446 A C 2.265 180.012 177.584 0.271 0.000 1.186 446 A CA 2.949 55.090 52.037 0.173 0.000 0.620 446 A CB -0.745 18.327 19.000 0.120 0.000 0.822 446 A HN 0.982 nan 8.150 nan 0.000 0.443 447 A N 0.250 123.133 122.820 0.105 0.000 1.834 447 A HA -0.150 4.172 4.320 0.004 0.000 0.216 447 A C 2.098 179.755 177.584 0.122 0.000 1.203 447 A CA 1.665 53.739 52.037 0.061 0.000 0.621 447 A CB -0.907 18.087 19.000 -0.010 0.000 0.841 447 A HN 0.482 nan 8.150 nan 0.000 0.446 448 I N -0.916 119.699 120.570 0.076 0.000 2.236 448 I HA -0.327 3.845 4.170 0.004 0.000 0.249 448 I C 2.811 178.968 176.117 0.068 0.000 1.102 448 I CA 1.926 63.260 61.300 0.057 0.000 1.365 448 I CB -0.360 37.661 38.000 0.036 0.000 1.051 448 I HN 0.405 nan 8.210 nan 0.000 0.420 449 R N 0.122 120.670 120.500 0.081 0.000 2.062 449 R HA -0.153 4.189 4.340 0.004 0.000 0.229 449 R C 2.365 178.674 176.300 0.015 0.000 1.128 449 R CA 1.512 57.626 56.100 0.023 0.000 0.960 449 R CB -0.255 30.031 30.300 -0.024 0.000 0.855 449 R HN 0.387 nan 8.270 nan 0.000 0.432 450 H N 0.427 119.522 119.070 0.041 0.000 2.353 450 H HA -0.138 4.420 4.556 0.003 0.000 0.298 450 H C 2.025 177.390 175.328 0.062 0.000 1.103 450 H CA 2.231 58.322 56.048 0.072 0.000 1.293 450 H CB -0.178 29.651 29.762 0.112 0.000 1.372 450 H HN 0.192 nan 8.280 nan 0.000 0.501 451 I N 0.036 120.709 120.570 0.172 0.000 2.179 451 I HA -0.278 3.894 4.170 0.004 0.000 0.242 451 I C 2.472 178.628 176.117 0.064 0.000 1.088 451 I CA 1.868 63.226 61.300 0.096 0.000 1.357 451 I CB -0.408 37.627 38.000 0.059 0.000 1.051 451 I HN 0.466 nan 8.210 nan 0.000 0.409 452 T N -3.234 111.348 114.554 0.047 0.000 2.995 452 T HA -0.065 4.287 4.350 0.004 0.000 0.269 452 T C 1.724 176.433 174.700 0.015 0.000 1.091 452 T CA 1.398 63.512 62.100 0.023 0.000 1.128 452 T CB -0.538 68.337 68.868 0.012 0.000 0.891 452 T HN 0.212 nan 8.240 nan 0.000 0.492 453 T N 0.988 115.551 114.554 0.014 0.000 2.770 453 T HA 0.319 4.671 4.350 0.004 0.000 0.263 453 T C 1.792 176.499 174.700 0.011 0.000 1.039 453 T CA 1.257 63.354 62.100 -0.005 0.000 1.142 453 T CB -0.878 67.968 68.868 -0.038 0.000 0.868 453 T HN 0.769 nan 8.240 nan 0.000 0.435 454 G N 0.758 109.585 108.800 0.045 0.000 2.141 454 G HA2 -0.308 3.655 3.960 0.004 0.000 0.242 454 G HA3 -0.308 3.655 3.960 0.004 0.000 0.242 454 G C 1.043 175.971 174.900 0.047 0.000 0.982 454 G CA 1.349 46.480 45.100 0.053 0.000 0.662 454 G HN 0.607 nan 8.290 nan 0.000 0.527 455 T N -1.184 113.398 114.554 0.047 0.000 2.665 455 T HA -0.218 4.134 4.350 0.004 0.000 0.268 455 T C 1.924 176.548 174.700 -0.127 0.000 1.035 455 T CA 2.398 64.466 62.100 -0.052 0.000 1.151 455 T CB -0.237 68.587 68.868 -0.073 0.000 0.862 455 T HN 0.518 nan 8.240 nan 0.000 0.438 456 Y N 0.649 120.974 120.300 0.042 0.000 2.373 456 Y HA 0.151 4.703 4.550 0.003 0.000 0.293 456 Y C 2.416 178.320 175.900 0.007 0.000 1.129 456 Y CA 0.478 58.594 58.100 0.027 0.000 1.226 456 Y CB -0.088 38.399 38.460 0.044 0.000 1.000 456 Y HN 0.245 nan 8.280 nan 0.000 0.549 457 I N -0.467 120.180 120.570 0.128 0.000 2.252 457 I HA -0.267 3.905 4.170 0.004 0.000 0.245 457 I C 2.531 178.652 176.117 0.007 0.000 1.102 457 I CA 1.454 62.796 61.300 0.071 0.000 1.385 457 I CB -1.736 36.303 38.000 0.064 0.000 1.064 457 I HN 0.155 nan 8.210 nan 0.000 0.414 458 A N 0.825 123.628 122.820 -0.028 0.000 1.902 458 A HA -0.244 4.078 4.320 0.004 0.000 0.217 458 A C 2.539 180.042 177.584 -0.135 0.000 1.181 458 A CA 1.861 53.855 52.037 -0.072 0.000 0.623 458 A CB -0.685 18.267 19.000 -0.079 0.000 0.818 458 A HN 0.337 nan 8.150 nan 0.000 0.443 459 R N -0.334 120.046 120.500 -0.200 0.000 2.083 459 R HA -0.115 4.227 4.340 0.004 0.000 0.237 459 R C 1.905 177.968 176.300 -0.396 0.000 1.137 459 R CA 1.992 57.885 56.100 -0.347 0.000 0.951 459 R CB -0.480 29.546 30.300 -0.457 0.000 0.851 459 R HN 0.531 nan 8.270 nan 0.000 0.434 460 I N 0.166 120.618 120.570 -0.196 0.000 2.226 460 I HA -0.271 3.901 4.170 0.004 0.000 0.245 460 I C 2.435 178.482 176.117 -0.117 0.000 1.100 460 I CA 1.479 62.698 61.300 -0.136 0.000 1.374 460 I CB -0.146 37.798 38.000 -0.093 0.000 1.057 460 I HN 0.176 nan 8.210 nan 0.000 0.413 461 R N 0.170 120.625 120.500 -0.074 0.000 2.119 461 R HA -0.050 4.292 4.340 0.004 0.000 0.222 461 R C 1.938 178.214 176.300 -0.041 0.000 1.088 461 R CA 0.983 57.067 56.100 -0.027 0.000 0.984 461 R CB -0.062 30.233 30.300 -0.008 0.000 0.884 461 R HN 0.430 nan 8.270 nan 0.000 0.447 462 E N -0.323 119.825 120.200 -0.086 0.000 2.276 462 E HA -0.050 4.303 4.350 0.004 0.000 0.193 462 E C 1.528 178.068 176.600 -0.100 0.000 0.983 462 E CA 0.381 56.732 56.400 -0.081 0.000 0.861 462 E CB 0.441 30.086 29.700 -0.091 0.000 0.817 462 E HN 0.274 nan 8.360 nan 0.000 0.485 463 E N -0.159 119.935 120.200 -0.176 0.000 2.175 463 E HA -0.047 4.305 4.350 0.004 0.000 0.193 463 E C 1.593 178.150 176.600 -0.072 0.000 0.962 463 E CA 0.048 56.333 56.400 -0.192 0.000 0.981 463 E CB -0.014 29.451 29.700 -0.391 0.000 1.093 463 E HN 0.078 nan 8.360 nan 0.000 0.483 464 Y N 1.645 121.909 120.300 -0.059 0.000 2.128 464 Y HA -0.149 4.402 4.550 0.003 0.000 0.284 464 Y C 2.460 178.379 175.900 0.033 0.000 1.154 464 Y CA 1.147 59.225 58.100 -0.037 0.000 1.149 464 Y CB -0.602 37.733 38.460 -0.209 0.000 0.976 464 Y HN 0.181 nan 8.280 nan 0.000 0.505 465 Q N -0.113 119.782 119.800 0.158 0.000 2.436 465 Q HA -0.106 4.236 4.340 0.004 0.000 0.209 465 Q C 1.553 177.615 176.000 0.104 0.000 0.965 465 Q CA 0.677 56.574 55.803 0.158 0.000 0.910 465 Q CB 0.005 28.820 28.738 0.129 0.000 0.980 465 Q HN 0.586 nan 8.270 nan 0.000 0.491 466 Q N -0.310 119.535 119.800 0.074 0.000 2.408 466 Q HA 0.063 4.405 4.340 0.004 0.000 0.205 466 Q C 0.211 176.247 176.000 0.061 0.000 0.919 466 Q CA 0.257 56.091 55.803 0.050 0.000 0.932 466 Q CB 0.320 29.070 28.738 0.021 0.000 1.058 466 Q HN 0.204 nan 8.270 nan 0.000 0.517 467 T N 2.637 117.245 114.554 0.090 0.000 2.867 467 T HA 0.051 4.403 4.350 0.004 0.000 0.297 467 T C 0.074 174.819 174.700 0.075 0.000 0.989 467 T CA 0.243 62.396 62.100 0.087 0.000 1.159 467 T CB 0.459 69.398 68.868 0.118 0.000 0.928 467 T HN 0.072 nan 8.240 nan 0.000 0.538 468 E N 2.165 122.399 120.200 0.055 0.000 2.194 468 E HA 0.375 4.727 4.350 0.004 0.000 0.284 468 E C 0.350 176.977 176.600 0.045 0.000 1.035 468 E CA -0.668 55.760 56.400 0.046 0.000 0.836 468 E CB 0.817 30.538 29.700 0.034 0.000 1.070 468 E HN 0.510 nan 8.360 nan 0.000 0.401 469 V N 0.305 120.246 119.914 0.045 0.000 3.096 469 V HA 0.410 4.532 4.120 0.004 0.000 0.319 469 V C 0.140 176.251 176.094 0.028 0.000 1.082 469 V CA -1.225 61.098 62.300 0.039 0.000 1.022 469 V CB 1.155 33.003 31.823 0.042 0.000 1.103 469 V HN 0.491 nan 8.190 nan 0.000 0.455 470 K N 2.136 122.550 120.400 0.023 0.000 2.518 470 K HA 0.146 4.468 4.320 0.004 0.000 0.276 470 K C -1.748 174.863 176.600 0.018 0.000 0.974 470 K CA -0.439 55.858 56.287 0.017 0.000 0.986 470 K CB 0.335 32.843 32.500 0.013 0.000 0.901 470 K HN 0.539 nan 8.250 nan 0.000 0.497 471 P HA -0.245 nan 4.420 nan 0.000 0.216 471 P C 0.806 178.115 177.300 0.014 0.000 1.150 471 P CA 1.270 64.379 63.100 0.015 0.000 0.837 471 P CB 0.099 31.806 31.700 0.012 0.000 0.786 472 E N -0.028 120.180 120.200 0.013 0.000 2.409 472 E HA -0.113 4.239 4.350 0.004 0.000 0.198 472 E C 1.487 178.096 176.600 0.015 0.000 1.024 472 E CA 0.896 57.303 56.400 0.013 0.000 0.861 472 E CB -0.940 28.767 29.700 0.012 0.000 0.788 472 E HN 0.332 nan 8.360 nan 0.000 0.521 473 L N 0.453 121.686 121.223 0.017 0.000 2.640 473 L HA 0.104 4.446 4.340 0.004 0.000 0.230 473 L C 2.278 179.159 176.870 0.017 0.000 1.123 473 L CA -0.091 54.759 54.840 0.017 0.000 0.900 473 L CB 0.213 42.284 42.059 0.019 0.000 1.146 473 L HN 0.029 nan 8.230 nan 0.000 0.484 474 Q N 1.123 120.935 119.800 0.019 0.000 2.124 474 Q HA -0.025 4.317 4.340 0.004 0.000 0.202 474 Q C -1.419 174.591 176.000 0.018 0.000 0.977 474 Q CA 1.106 56.922 55.803 0.021 0.000 0.850 474 Q CB -0.892 27.859 28.738 0.021 0.000 0.901 474 Q HN 0.239 nan 8.270 nan 0.000 0.429 478 E N 1.031 121.243 120.200 0.021 0.000 2.107 478 E HA -0.045 4.307 4.350 0.004 0.000 0.191 478 E C 1.782 178.394 176.600 0.021 0.000 0.982 478 E CA 1.153 57.571 56.400 0.029 0.000 0.809 478 E CB 0.040 29.755 29.700 0.025 0.000 0.756 478 E HN 0.419 nan 8.360 nan 0.000 0.459 479 A N 1.175 123.997 122.820 0.003 0.000 1.933 479 A HA -0.166 4.156 4.320 0.004 0.000 0.218 479 A C 2.168 179.746 177.584 -0.009 0.000 1.175 479 A CA 1.067 53.102 52.037 -0.002 0.000 0.628 479 A CB -0.585 18.410 19.000 -0.008 0.000 0.814 479 A HN 0.136 nan 8.150 nan 0.000 0.444 480 L N -0.912 120.281 121.223 -0.051 0.000 2.056 480 L HA -0.172 4.170 4.340 0.004 0.000 0.207 480 L C 3.111 180.023 176.870 0.071 0.000 1.078 480 L CA 0.943 55.720 54.840 -0.106 0.000 0.749 480 L CB -0.519 41.242 42.059 -0.496 0.000 0.901 480 L HN 0.437 nan 8.230 nan 0.000 0.433 481 A N -0.031 122.854 122.820 0.108 0.000 1.908 481 A HA -0.154 4.169 4.320 0.004 0.000 0.218 481 A C 1.618 179.262 177.584 0.099 0.000 1.181 481 A CA 1.025 53.147 52.037 0.143 0.000 0.627 481 A CB -0.425 18.642 19.000 0.112 0.000 0.818 481 A HN 0.298 nan 8.150 nan 0.000 0.445 485 D N 1.941 122.387 120.400 0.075 0.000 2.123 485 D HA -0.021 4.621 4.640 0.004 0.000 0.196 485 D C 2.165 178.493 176.300 0.046 0.000 0.992 485 D CA 1.136 55.170 54.000 0.056 0.000 0.833 485 D CB -0.102 40.727 40.800 0.047 0.000 0.954 485 D HN 0.349 nan 8.370 nan 0.000 0.455 486 R N 0.543 121.068 120.500 0.040 0.000 2.081 486 R HA -0.036 4.306 4.340 0.004 0.000 0.235 486 R C 2.292 178.612 176.300 0.033 0.000 1.131 486 R CA 1.223 57.340 56.100 0.027 0.000 0.960 486 R CB -0.261 30.047 30.300 0.014 0.000 0.856 486 R HN 0.120 nan 8.270 nan 0.000 0.436 487 A N 1.144 123.990 122.820 0.045 0.000 1.858 487 A HA -0.236 4.086 4.320 0.004 0.000 0.216 487 A C 2.054 179.669 177.584 0.052 0.000 1.190 487 A CA 1.566 53.631 52.037 0.047 0.000 0.617 487 A CB -0.521 18.511 19.000 0.052 0.000 0.827 487 A HN 0.414 nan 8.150 nan 0.000 0.443 488 E N -0.151 120.083 120.200 0.057 0.000 2.058 488 E HA -0.184 4.168 4.350 0.004 0.000 0.194 488 E C 2.147 178.783 176.600 0.061 0.000 0.997 488 E CA 1.267 57.701 56.400 0.057 0.000 0.801 488 E CB -0.292 29.440 29.700 0.053 0.000 0.746 488 E HN 0.530 nan 8.360 nan 0.000 0.450 489 A N 0.863 123.717 122.820 0.058 0.000 1.908 489 A HA -0.187 4.136 4.320 0.004 0.000 0.218 489 A C 2.141 179.784 177.584 0.098 0.000 1.181 489 A CA 1.439 53.516 52.037 0.067 0.000 0.627 489 A CB -0.669 18.358 19.000 0.045 0.000 0.818 489 A HN 0.390 nan 8.150 nan 0.000 0.445 490 L N -0.207 121.062 121.223 0.078 0.000 2.093 490 L HA -0.040 4.302 4.340 0.004 0.000 0.208 490 L C 2.212 179.177 176.870 0.159 0.000 1.085 490 L CA 1.510 56.413 54.840 0.105 0.000 0.755 490 L CB -0.395 41.695 42.059 0.051 0.000 0.904 490 L HN 0.434 nan 8.230 nan 0.000 0.435 491 I N -0.512 120.119 120.570 0.103 0.000 2.226 491 I HA -0.315 3.857 4.170 0.004 0.000 0.245 491 I C 2.560 178.729 176.117 0.086 0.000 1.100 491 I CA 1.262 62.612 61.300 0.084 0.000 1.374 491 I CB -0.611 37.425 38.000 0.059 0.000 1.057 491 I HN 0.341 nan 8.210 nan 0.000 0.413 492 A N 0.519 123.396 122.820 0.094 0.000 1.933 492 A HA -0.260 4.062 4.320 0.004 0.000 0.218 492 A C 2.242 179.881 177.584 0.092 0.000 1.175 492 A CA 1.376 53.460 52.037 0.077 0.000 0.628 492 A CB -1.015 18.030 19.000 0.075 0.000 0.814 492 A HN 0.479 nan 8.150 nan 0.000 0.444 493 F N 0.769 120.725 119.950 0.010 0.000 2.120 493 F HA -0.196 4.334 4.527 0.005 0.000 0.300 493 F C 2.080 177.882 175.800 0.003 0.000 1.095 493 F CA 2.133 60.139 58.000 0.010 0.000 1.249 493 F CB -0.182 38.827 39.000 0.015 0.000 0.995 493 F HN 0.044 nan 8.300 nan 0.000 0.480 494 V N 0.102 120.003 119.914 -0.022 0.000 2.302 494 V HA -0.237 3.885 4.120 0.004 0.000 0.243 494 V C 2.621 178.641 176.094 -0.124 0.000 1.036 494 V CA 2.169 64.395 62.300 -0.124 0.000 1.020 494 V CB -1.216 30.611 31.823 0.006 0.000 0.657 494 V HN 0.583 nan 8.190 nan 0.000 0.453 495 T N -1.532 112.990 114.554 -0.053 0.000 2.867 495 T HA -0.186 4.166 4.350 0.004 0.000 0.268 495 T C 1.566 176.232 174.700 -0.057 0.000 1.057 495 T CA 1.531 63.605 62.100 -0.042 0.000 1.136 495 T CB -0.448 68.414 68.868 -0.010 0.000 0.874 495 T HN 0.554 nan 8.240 nan 0.000 0.466 496 E N 1.118 121.277 120.200 -0.068 0.000 2.409 496 E HA -0.087 4.265 4.350 0.004 0.000 0.198 496 E C 2.253 178.797 176.600 -0.094 0.000 1.024 496 E CA 0.623 56.983 56.400 -0.067 0.000 0.861 496 E CB -0.137 29.531 29.700 -0.053 0.000 0.788 496 E HN 0.697 nan 8.360 nan 0.000 0.521 497 Q N 0.388 120.105 119.800 -0.139 0.000 2.472 497 Q HA -0.035 4.307 4.340 0.004 0.000 0.208 497 Q C -0.153 175.798 176.000 -0.081 0.000 0.958 497 Q CA 0.187 55.911 55.803 -0.133 0.000 0.932 497 Q CB 0.303 28.924 28.738 -0.194 0.000 1.007 497 Q HN -0.022 nan 8.270 nan 0.000 0.508 498 K N 1.873 122.234 120.400 -0.065 0.000 3.148 498 K HA -0.178 4.144 4.320 0.004 0.000 0.267 498 K C -0.900 175.677 176.600 -0.037 0.000 0.996 498 K CA 0.727 56.989 56.287 -0.042 0.000 0.737 498 K CB -1.641 30.840 32.500 -0.032 0.000 1.308 498 K HN 0.291 nan 8.250 nan 0.000 0.470 499 D N 0.530 120.903 120.400 -0.044 0.000 2.389 499 D HA 0.198 4.840 4.640 0.004 0.000 0.256 499 D C 0.894 177.177 176.300 -0.029 0.000 1.239 499 D CA -0.365 53.613 54.000 -0.037 0.000 0.925 499 D CB 1.242 42.012 40.800 -0.050 0.000 1.145 499 D HN 0.056 nan 8.370 nan 0.000 0.542 500 Q N 2.271 122.062 119.800 -0.014 0.000 2.167 500 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 500 Q C 1.207 177.211 176.000 0.007 0.000 0.970 500 Q CA 1.553 57.353 55.803 -0.004 0.000 0.855 500 Q CB 0.333 29.072 28.738 0.002 0.000 0.911 500 Q HN 0.438 nan 8.270 nan 0.000 0.438 501 E N -0.032 120.173 120.200 0.009 0.000 2.106 501 E HA -0.164 4.188 4.350 0.004 0.000 0.192 501 E C 1.910 178.530 176.600 0.033 0.000 0.984 501 E CA 0.762 57.178 56.400 0.027 0.000 0.806 501 E CB -0.498 29.215 29.700 0.022 0.000 0.750 501 E HN 0.331 nan 8.360 nan 0.000 0.458 502 L N 0.882 122.091 121.223 -0.022 0.000 2.027 502 L HA -0.100 4.242 4.340 0.004 0.000 0.206 502 L C 2.296 179.149 176.870 -0.029 0.000 1.074 502 L CA 1.177 55.961 54.840 -0.095 0.000 0.745 502 L CB -0.653 41.295 42.059 -0.185 0.000 0.898 502 L HN 0.109 nan 8.230 nan 0.000 0.433 503 L N -0.477 120.732 121.223 -0.025 0.000 2.046 503 L HA -0.216 4.126 4.340 0.004 0.000 0.208 503 L C 2.184 179.062 176.870 0.013 0.000 1.077 503 L CA 1.917 56.750 54.840 -0.012 0.000 0.747 503 L CB -1.060 40.992 42.059 -0.012 0.000 0.896 503 L HN 0.370 nan 8.230 nan 0.000 0.432 504 D N -1.077 119.345 120.400 0.037 0.000 2.104 504 D HA -0.262 4.380 4.640 0.004 0.000 0.194 504 D C 2.039 178.388 176.300 0.082 0.000 0.994 504 D CA 1.678 55.711 54.000 0.054 0.000 0.830 504 D CB -0.121 40.719 40.800 0.066 0.000 0.959 504 D HN 0.416 nan 8.370 nan 0.000 0.452 505 F N 1.618 121.547 119.950 -0.035 0.000 2.126 505 F HA -0.177 4.352 4.527 0.003 0.000 0.299 505 F C 2.167 177.958 175.800 -0.015 0.000 1.096 505 F CA 1.296 59.284 58.000 -0.019 0.000 1.255 505 F CB 0.010 38.986 39.000 -0.041 0.000 0.997 505 F HN -0.127 nan 8.300 nan 0.000 0.479 506 Q N -0.009 119.713 119.800 -0.131 0.000 2.392 506 Q HA 0.235 4.577 4.340 0.004 0.000 0.203 506 Q C 2.313 178.241 176.000 -0.120 0.000 0.917 506 Q CA 0.683 56.374 55.803 -0.186 0.000 0.939 506 Q CB -0.369 28.332 28.738 -0.063 0.000 1.063 506 Q HN 0.509 nan 8.270 nan 0.000 0.516 507 A N 1.784 124.554 122.820 -0.083 0.000 1.892 507 A HA -0.238 4.084 4.320 0.004 0.000 0.218 507 A C 2.128 179.667 177.584 -0.074 0.000 1.188 507 A CA 1.326 53.331 52.037 -0.053 0.000 0.631 507 A CB -0.277 18.707 19.000 -0.026 0.000 0.822 507 A HN 0.171 nan 8.150 nan 0.000 0.447 508 R N -0.730 119.708 120.500 -0.102 0.000 2.081 508 R HA -0.077 4.265 4.340 0.004 0.000 0.235 508 R C 2.331 178.560 176.300 -0.117 0.000 1.131 508 R CA 1.496 57.530 56.100 -0.110 0.000 0.960 508 R CB -0.544 29.686 30.300 -0.116 0.000 0.856 508 R HN 0.568 nan 8.270 nan 0.000 0.436 509 R N 0.586 121.011 120.500 -0.125 0.000 2.091 509 R HA -0.056 4.286 4.340 0.004 0.000 0.238 509 R C 2.468 178.731 176.300 -0.062 0.000 1.136 509 R CA 1.201 57.245 56.100 -0.094 0.000 0.959 509 R CB -0.361 29.892 30.300 -0.078 0.000 0.856 509 R HN 0.174 nan 8.270 nan 0.000 0.437 510 L N -0.105 121.087 121.223 -0.051 0.000 2.093 510 L HA -0.155 4.187 4.340 0.004 0.000 0.208 510 L C 2.329 179.163 176.870 -0.060 0.000 1.085 510 L CA 0.889 55.711 54.840 -0.029 0.000 0.755 510 L CB -0.433 41.621 42.059 -0.008 0.000 0.904 510 L HN 0.059 nan 8.230 nan 0.000 0.435 511 V N -0.453 119.406 119.914 -0.092 0.000 2.295 511 V HA -0.211 3.912 4.120 0.004 0.000 0.246 511 V C 1.482 177.445 176.094 -0.219 0.000 1.049 511 V CA 1.216 63.424 62.300 -0.152 0.000 1.024 511 V CB -0.441 31.283 31.823 -0.164 0.000 0.648 511 V HN 0.422 nan 8.190 nan 0.000 0.447 515 A N 1.903 124.468 122.820 -0.425 0.000 1.940 515 A HA -0.196 4.126 4.320 0.004 0.000 0.219 515 A C 1.878 178.987 177.584 -0.790 0.000 1.176 515 A CA 1.934 53.473 52.037 -0.830 0.000 0.631 515 A CB -0.931 17.398 19.000 -1.117 0.000 0.814 515 A HN 0.642 nan 8.150 nan 0.000 0.446 516 H N -0.304 118.569 119.070 -0.328 0.000 2.352 516 H HA -0.110 4.449 4.556 0.004 0.000 0.299 516 H C 2.551 177.876 175.328 -0.006 0.000 1.097 516 H CA 1.597 57.574 56.048 -0.119 0.000 1.311 516 H CB -0.590 29.125 29.762 -0.079 0.000 1.377 516 H HN 0.549 nan 8.280 nan 0.000 0.504 517 A N 0.688 123.577 122.820 0.116 0.000 1.873 517 A HA -0.081 4.241 4.320 0.004 0.000 0.215 517 A C 2.898 180.668 177.584 0.310 0.000 1.186 517 A CA 1.462 53.617 52.037 0.197 0.000 0.616 517 A CB -0.813 18.304 19.000 0.196 0.000 0.823 517 A HN 0.198 nan 8.150 nan 0.000 0.442 518 V N -0.616 119.405 119.914 0.178 0.000 2.261 518 V HA -0.224 3.899 4.120 0.004 0.000 0.246 518 V C 2.392 178.651 176.094 0.274 0.000 1.047 518 V CA 1.989 64.429 62.300 0.233 0.000 1.015 518 V CB -0.988 30.918 31.823 0.138 0.000 0.642 518 V HN 0.529 nan 8.190 nan 0.000 0.446 519 F N 1.508 121.481 119.950 0.039 0.000 2.126 519 F HA -0.098 4.431 4.527 0.003 0.000 0.299 519 F C 2.490 178.292 175.800 0.004 0.000 1.096 519 F CA 1.253 59.257 58.000 0.007 0.000 1.255 519 F CB -1.776 37.242 39.000 0.031 0.000 0.997 519 F HN 0.227 nan 8.300 nan 0.000 0.479 520 G N -1.041 107.906 108.800 0.246 0.000 2.469 520 G HA2 -0.303 3.659 3.960 0.004 0.000 0.219 520 G HA3 -0.303 3.659 3.960 0.004 0.000 0.219 520 G C 1.406 176.280 174.900 -0.043 0.000 1.150 520 G CA 1.289 46.443 45.100 0.089 0.000 0.763 520 G HN 0.390 nan 8.290 nan 0.000 0.561 521 H N 0.069 119.110 119.070 -0.049 0.000 2.353 521 H HA 0.078 4.636 4.556 0.004 0.000 0.300 521 H C 2.663 177.850 175.328 -0.235 0.000 1.090 521 H CA 1.234 57.177 56.048 -0.176 0.000 1.327 521 H CB -0.159 29.382 29.762 -0.368 0.000 1.383 521 H HN 0.262 nan 8.280 nan 0.000 0.508 522 L N 0.048 121.196 121.223 -0.124 0.000 2.083 522 L HA -0.110 4.232 4.340 0.004 0.000 0.209 522 L C 0.872 177.689 176.870 -0.089 0.000 1.083 522 L CA 0.513 55.276 54.840 -0.128 0.000 0.752 522 L CB -0.413 41.586 42.059 -0.101 0.000 0.899 522 L HN 0.139 nan 8.230 nan 0.000 0.433 526 A N 0.859 123.699 122.820 0.032 0.000 1.908 526 A HA -0.057 4.265 4.320 0.004 0.000 0.218 526 A C 2.282 179.949 177.584 0.139 0.000 1.181 526 A CA 2.397 54.491 52.037 0.095 0.000 0.627 526 A CB -0.515 18.542 19.000 0.094 0.000 0.818 526 A HN 0.425 nan 8.150 nan 0.000 0.445 527 A N -0.210 122.677 122.820 0.112 0.000 1.968 527 A HA -0.149 4.173 4.320 0.004 0.000 0.217 527 A C 1.922 179.535 177.584 0.049 0.000 1.169 527 A CA 1.873 53.975 52.037 0.109 0.000 0.638 527 A CB -0.683 18.369 19.000 0.085 0.000 0.812 527 A HN 0.605 nan 8.150 nan 0.000 0.446 528 N N 0.252 118.974 118.700 0.036 0.000 2.223 528 N HA -0.137 4.605 4.740 0.004 0.000 0.185 528 N C 0.955 176.471 175.510 0.009 0.000 1.016 528 N CA 1.641 54.705 53.050 0.023 0.000 0.863 528 N CB -0.178 38.326 38.487 0.028 0.000 0.983 528 N HN 0.364 nan 8.380 nan 0.000 0.429 529 D N -0.811 119.594 120.400 0.009 0.000 2.234 529 D HA -0.034 4.608 4.640 0.004 0.000 0.205 529 D C -0.408 175.858 176.300 -0.057 0.000 0.962 529 D CA 1.016 55.007 54.000 -0.014 0.000 0.855 529 D CB 0.007 40.805 40.800 -0.003 0.000 0.951 529 D HN 0.286 nan 8.370 nan 0.000 0.500 530 D N -0.461 119.893 120.400 -0.076 0.000 2.365 530 D HA 0.023 4.665 4.640 0.004 0.000 0.235 530 D C -0.070 176.156 176.300 -0.123 0.000 1.368 530 D CA -0.428 53.469 54.000 -0.170 0.000 1.001 530 D CB 1.280 41.845 40.800 -0.391 0.000 1.364 530 D HN -0.327 nan 8.370 nan 0.000 0.577 531 D N 1.067 121.422 120.400 -0.076 0.000 2.265 531 D HA -0.126 4.517 4.640 0.004 0.000 0.208 531 D C 1.369 177.659 176.300 -0.016 0.000 0.977 531 D CA 1.194 55.178 54.000 -0.027 0.000 0.871 531 D CB 0.526 41.314 40.800 -0.020 0.000 0.925 531 D HN 0.266 nan 8.370 nan 0.000 0.485 532 S N -0.444 115.203 115.700 -0.089 0.000 2.402 532 S HA -0.169 4.303 4.470 0.004 0.000 0.233 532 S C 1.245 175.935 174.600 0.151 0.000 1.030 532 S CA 0.642 58.810 58.200 -0.054 0.000 1.003 532 S CB -0.302 62.767 63.200 -0.218 0.000 0.813 532 S HN 0.329 nan 8.310 nan 0.000 0.477 533 F N 1.313 121.253 119.950 -0.017 0.000 2.765 533 F HA 0.330 4.859 4.527 0.003 0.000 0.302 533 F C 1.938 177.728 175.800 -0.016 0.000 1.111 533 F CA -0.888 57.098 58.000 -0.023 0.000 1.359 533 F CB -0.752 38.221 39.000 -0.044 0.000 1.097 533 F HN 0.103 nan 8.300 nan 0.000 0.577 534 R N 0.712 121.310 120.500 0.163 0.000 2.073 534 R HA -0.221 4.121 4.340 0.004 0.000 0.234 534 R C 2.228 178.577 176.300 0.082 0.000 1.134 534 R CA 1.923 58.080 56.100 0.095 0.000 0.952 534 R CB -0.320 30.017 30.300 0.061 0.000 0.850 534 R HN 0.312 nan 8.270 nan 0.000 0.433 535 Q N -0.202 119.648 119.800 0.083 0.000 2.061 535 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 535 Q C 1.962 178.008 176.000 0.077 0.000 0.984 535 Q CA 2.319 58.163 55.803 0.069 0.000 0.846 535 Q CB -0.011 28.765 28.738 0.062 0.000 0.902 535 Q HN 0.337 nan 8.270 nan 0.000 0.421 536 S N 0.389 116.140 115.700 0.084 0.000 2.370 536 S HA -0.195 4.277 4.470 0.004 0.000 0.226 536 S C 1.969 176.642 174.600 0.121 0.000 1.033 536 S CA 1.061 59.312 58.200 0.086 0.000 1.011 536 S CB -0.461 62.727 63.200 -0.020 0.000 0.852 536 S HN 0.593 nan 8.310 nan 0.000 0.457 537 A N 1.521 124.369 122.820 0.046 0.000 1.902 537 A HA -0.169 4.153 4.320 0.004 0.000 0.217 537 A C 2.009 179.654 177.584 0.100 0.000 1.181 537 A CA 1.564 53.622 52.037 0.034 0.000 0.623 537 A CB -0.595 18.411 19.000 0.010 0.000 0.818 537 A HN 0.557 nan 8.150 nan 0.000 0.443 538 E N -0.417 119.832 120.200 0.082 0.000 2.085 538 E HA -0.142 4.210 4.350 0.004 0.000 0.194 538 E C 1.996 178.649 176.600 0.088 0.000 0.994 538 E CA 1.394 57.837 56.400 0.071 0.000 0.801 538 E CB -0.289 29.441 29.700 0.051 0.000 0.743 538 E HN 0.422 nan 8.360 nan 0.000 0.453 539 V N 0.460 120.434 119.914 0.100 0.000 2.343 539 V HA -0.262 3.860 4.120 0.004 0.000 0.247 539 V C 1.880 178.026 176.094 0.087 0.000 1.051 539 V CA 1.714 64.056 62.300 0.070 0.000 1.036 539 V CB -0.621 31.222 31.823 0.033 0.000 0.654 539 V HN 0.265 nan 8.190 nan 0.000 0.451 540 Y N -0.309 120.002 120.300 0.017 0.000 2.224 540 Y HA -0.216 4.335 4.550 0.003 0.000 0.289 540 Y C 2.240 178.224 175.900 0.140 0.000 1.146 540 Y CA 1.880 60.016 58.100 0.060 0.000 1.182 540 Y CB -0.397 38.070 38.460 0.010 0.000 0.983 540 Y HN 0.210 nan 8.280 nan 0.000 0.524 541 L N 0.158 121.517 121.223 0.226 0.000 2.046 541 L HA -0.191 4.151 4.340 0.004 0.000 0.208 541 L C 2.338 179.261 176.870 0.088 0.000 1.077 541 L CA 1.691 56.611 54.840 0.134 0.000 0.747 541 L CB -0.352 41.749 42.059 0.071 0.000 0.896 541 L HN 0.015 nan 8.230 nan 0.000 0.432 542 R N -1.561 118.986 120.500 0.078 0.000 2.096 542 R HA -0.218 4.124 4.340 0.004 0.000 0.235 542 R C 2.284 178.603 176.300 0.031 0.000 1.127 542 R CA 1.850 57.972 56.100 0.037 0.000 0.968 542 R CB -0.783 29.536 30.300 0.032 0.000 0.861 542 R HN 0.501 nan 8.270 nan 0.000 0.440 543 Y N 0.957 121.218 120.300 -0.065 0.000 2.097 543 Y HA -0.173 4.379 4.550 0.003 0.000 0.282 543 Y C 2.310 178.135 175.900 -0.125 0.000 1.152 543 Y CA 1.753 59.794 58.100 -0.097 0.000 1.136 543 Y CB -0.779 37.599 38.460 -0.136 0.000 0.975 543 Y HN 0.031 nan 8.280 nan 0.000 0.498 544 G N -0.339 108.423 108.800 -0.064 0.000 2.440 544 G HA2 -0.289 3.673 3.960 0.004 0.000 0.218 544 G HA3 -0.289 3.673 3.960 0.004 0.000 0.218 544 G C 1.455 176.129 174.900 -0.375 0.000 1.154 544 G CA 1.024 45.967 45.100 -0.263 0.000 0.767 544 G HN 0.532 nan 8.290 nan 0.000 0.552 545 Q N 0.142 119.835 119.800 -0.178 0.000 2.061 545 Q HA -0.040 4.303 4.340 0.004 0.000 0.204 545 Q C 3.047 178.929 176.000 -0.197 0.000 0.984 545 Q CA 1.368 57.083 55.803 -0.147 0.000 0.846 545 Q CB -0.295 28.400 28.738 -0.071 0.000 0.902 545 Q HN 0.483 nan 8.270 nan 0.000 0.421 546 A N 1.130 123.820 122.820 -0.217 0.000 1.902 546 A HA -0.210 4.112 4.320 0.004 0.000 0.217 546 A C 1.937 179.345 177.584 -0.293 0.000 1.181 546 A CA 1.379 53.289 52.037 -0.213 0.000 0.623 546 A CB -0.319 18.576 19.000 -0.175 0.000 0.818 546 A HN 0.207 nan 8.150 nan 0.000 0.443 547 E N 0.043 119.944 120.200 -0.498 0.000 2.072 547 E HA -0.187 4.166 4.350 0.004 0.000 0.191 547 E C 2.179 178.542 176.600 -0.394 0.000 0.985 547 E CA 1.139 57.218 56.400 -0.536 0.000 0.801 547 E CB -0.505 28.671 29.700 -0.874 0.000 0.750 547 E HN 0.740 nan 8.360 nan 0.000 0.452 548 Q N 0.475 120.021 119.800 -0.423 0.000 2.096 548 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 548 Q C 2.222 178.154 176.000 -0.113 0.000 0.982 548 Q CA 1.528 57.219 55.803 -0.186 0.000 0.850 548 Q CB -0.162 28.495 28.738 -0.134 0.000 0.901 548 Q HN 0.387 nan 8.270 nan 0.000 0.422 549 E N 1.012 121.137 120.200 -0.124 0.000 2.077 549 E HA -0.214 4.138 4.350 0.004 0.000 0.193 549 E C 1.724 178.289 176.600 -0.058 0.000 0.989 549 E CA 1.151 57.503 56.400 -0.081 0.000 0.800 549 E CB 0.159 29.810 29.700 -0.081 0.000 0.746 549 E HN 0.211 nan 8.360 nan 0.000 0.452 550 K N 0.114 120.469 120.400 -0.075 0.000 2.057 550 K HA -0.105 4.217 4.320 0.004 0.000 0.206 550 K C 2.230 178.838 176.600 0.014 0.000 1.050 550 K CA 1.452 57.717 56.287 -0.036 0.000 0.935 550 K CB -0.118 32.339 32.500 -0.071 0.000 0.715 550 K HN 0.213 nan 8.250 nan 0.000 0.439 551 I N 1.124 121.687 120.570 -0.011 0.000 2.179 551 I HA -0.281 3.891 4.170 0.004 0.000 0.242 551 I C 2.199 178.359 176.117 0.071 0.000 1.088 551 I CA 1.453 62.774 61.300 0.036 0.000 1.357 551 I CB -0.294 37.714 38.000 0.013 0.000 1.051 551 I HN 0.191 nan 8.210 nan 0.000 0.409 552 D N 0.595 121.003 120.400 0.014 0.000 2.104 552 D HA -0.218 4.424 4.640 0.004 0.000 0.194 552 D C 2.298 178.581 176.300 -0.028 0.000 0.994 552 D CA 1.933 55.922 54.000 -0.019 0.000 0.830 552 D CB 0.052 40.824 40.800 -0.046 0.000 0.959 552 D HN 0.350 nan 8.370 nan 0.000 0.452 553 S N -1.211 114.488 115.700 -0.002 0.000 2.368 553 S HA -0.249 4.223 4.470 0.004 0.000 0.225 553 S C 2.184 176.811 174.600 0.045 0.000 1.030 553 S CA 0.976 59.176 58.200 -0.000 0.000 0.999 553 S CB -1.080 62.126 63.200 0.010 0.000 0.844 553 S HN 0.519 nan 8.310 nan 0.000 0.459 554 Y N 2.406 122.707 120.300 0.003 0.000 2.114 554 Y HA -0.090 4.461 4.550 0.003 0.000 0.284 554 Y C 2.418 178.386 175.900 0.114 0.000 1.143 554 Y CA 1.748 59.880 58.100 0.054 0.000 1.135 554 Y CB -0.630 37.857 38.460 0.045 0.000 0.980 554 Y HN 0.141 nan 8.280 nan 0.000 0.499 555 V N 0.779 120.796 119.914 0.171 0.000 2.343 555 V HA -0.299 3.824 4.120 0.004 0.000 0.247 555 V C 2.232 178.395 176.094 0.115 0.000 1.051 555 V CA 2.357 64.751 62.300 0.155 0.000 1.036 555 V CB -0.560 31.363 31.823 0.167 0.000 0.654 555 V HN 0.346 nan 8.190 nan 0.000 0.451 556 R N -0.131 120.319 120.500 -0.083 0.000 2.276 556 R HA 0.112 4.454 4.340 0.004 0.000 0.203 556 R C 2.068 178.347 176.300 -0.035 0.000 1.017 556 R CA 0.907 56.847 56.100 -0.267 0.000 1.010 556 R CB -0.260 29.749 30.300 -0.485 0.000 0.900 556 R HN 0.519 nan 8.270 nan 0.000 0.469 557 A N 0.755 123.559 122.820 -0.027 0.000 2.178 557 A HA 0.017 4.339 4.320 0.004 0.000 0.211 557 A C 0.556 178.128 177.584 -0.020 0.000 1.157 557 A CA -0.387 51.628 52.037 -0.037 0.000 0.780 557 A CB -0.197 18.752 19.000 -0.085 0.000 0.828 557 A HN 0.290 nan 8.150 nan 0.000 0.476 558 F N 2.199 122.079 119.950 -0.117 0.000 2.629 558 F HA 0.290 4.819 4.527 0.003 0.000 0.369 558 F C 0.444 176.226 175.800 -0.031 0.000 1.125 558 F CA 0.317 58.261 58.000 -0.093 0.000 1.330 558 F CB 0.513 39.526 39.000 0.021 0.000 1.071 558 F HN 0.105 nan 8.300 nan 0.000 0.595 559 R N 5.525 125.394 120.500 -1.052 0.000 2.774 559 R HA 0.424 4.766 4.340 0.004 0.000 0.272 559 R C -2.462 173.039 176.300 -1.332 0.000 1.000 559 R CA -1.746 53.819 56.100 -0.891 0.000 0.906 559 R CB 0.818 30.897 30.300 -0.369 0.000 1.227 559 R HN 0.480 nan 8.270 nan 0.000 0.468 560 P HA 0.000 nan 4.420 nan 0.000 0.216 560 P CA 0.000 62.841 63.100 -0.432 0.000 0.800 560 P CB 0.000 31.628 31.700 -0.120 0.000 0.726