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 1skn_1_P DATA FIRST_RESID 456 DATA SEQUENCE GRQSKDEQLA SDNELPVSAF QISEMSLSEL QQVLKNESLS EYQRQLIRKI DATA SEQUENCE RRRGKNKVAA RTCRQRRTDR HDKM 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 456 G HA2 0.000 nan 3.960 nan 0.000 0.000 456 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 456 G C 0.000 174.899 174.900 -0.002 0.000 0.000 456 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 457 R N -0.231 120.267 120.500 -0.003 0.000 3.466 457 R HA 0.189 4.530 4.340 0.001 0.000 0.262 457 R C -1.653 174.649 176.300 0.003 0.000 0.997 457 R CA -0.462 55.638 56.100 0.001 0.000 0.978 457 R CB 0.951 31.253 30.300 0.004 0.000 1.256 457 R HN 0.618 nan 8.270 nan 0.000 0.536 458 Q N 0.864 120.668 119.800 0.007 0.000 2.214 458 Q HA 0.337 4.678 4.340 0.001 0.000 0.251 458 Q C -0.038 175.972 176.000 0.016 0.000 0.936 458 Q CA -0.466 55.344 55.803 0.012 0.000 0.894 458 Q CB 1.859 30.605 28.738 0.013 0.000 1.252 458 Q HN 0.639 nan 8.270 nan 0.000 0.448 459 S N 0.538 116.251 115.700 0.023 0.000 2.585 459 S HA 0.039 4.510 4.470 0.001 0.000 0.273 459 S C 0.830 175.443 174.600 0.022 0.000 1.339 459 S CA -0.274 57.942 58.200 0.026 0.000 1.028 459 S CB 0.940 64.162 63.200 0.038 0.000 0.906 459 S HN 0.758 nan 8.310 nan 0.000 0.528 460 K N 1.105 121.517 120.400 0.020 0.000 2.097 460 K HA -0.106 4.214 4.320 0.001 0.000 0.206 460 K C 0.983 177.593 176.600 0.017 0.000 1.049 460 K CA 1.639 57.937 56.287 0.018 0.000 0.933 460 K CB -0.494 32.017 32.500 0.018 0.000 0.717 460 K HN 0.519 nan 8.250 nan 0.000 0.442 461 D N 1.000 121.409 120.400 0.016 0.000 2.178 461 D HA -0.117 4.524 4.640 0.001 0.000 0.201 461 D C 1.866 178.174 176.300 0.013 0.000 0.980 461 D CA 0.909 54.914 54.000 0.009 0.000 0.842 461 D CB -0.026 40.778 40.800 0.007 0.000 0.948 461 D HN 0.262 nan 8.370 nan 0.000 0.472 462 E N 0.104 120.319 120.200 0.025 0.000 2.106 462 E HA -0.175 4.175 4.350 0.001 0.000 0.192 462 E C 1.990 178.602 176.600 0.020 0.000 0.984 462 E CA 0.625 57.042 56.400 0.028 0.000 0.806 462 E CB -0.138 29.583 29.700 0.035 0.000 0.750 462 E HN 0.282 nan 8.360 nan 0.000 0.458 463 Q N 0.789 120.601 119.800 0.019 0.000 2.119 463 Q HA -0.046 4.294 4.340 0.001 0.000 0.201 463 Q C 2.206 178.217 176.000 0.018 0.000 0.972 463 Q CA 0.859 56.672 55.803 0.018 0.000 0.847 463 Q CB -0.272 28.477 28.738 0.019 0.000 0.903 463 Q HN 0.241 nan 8.270 nan 0.000 0.433 464 L N -0.411 120.820 121.223 0.014 0.000 1.970 464 L HA -0.215 4.126 4.340 0.001 0.000 0.212 464 L C 2.328 179.195 176.870 -0.005 0.000 1.071 464 L CA 1.366 56.211 54.840 0.008 0.000 0.751 464 L CB -0.821 41.234 42.059 -0.005 0.000 0.889 464 L HN 0.386 nan 8.230 nan 0.000 0.432 465 A N -0.915 121.899 122.820 -0.011 0.000 1.917 465 A HA -0.281 4.039 4.320 0.001 0.000 0.219 465 A C 2.513 180.096 177.584 -0.001 0.000 1.182 465 A CA 2.324 54.352 52.037 -0.015 0.000 0.633 465 A CB -0.751 18.244 19.000 -0.007 0.000 0.819 465 A HN 0.517 nan 8.150 nan 0.000 0.448 466 S N -0.321 115.384 115.700 0.009 0.000 2.345 466 S HA -0.166 4.305 4.470 0.001 0.000 0.219 466 S C 1.680 176.291 174.600 0.018 0.000 1.031 466 S CA 1.505 59.713 58.200 0.013 0.000 0.984 466 S CB -0.533 62.676 63.200 0.015 0.000 0.874 466 S HN 0.519 nan 8.310 nan 0.000 0.451 467 D N 1.755 122.168 120.400 0.023 0.000 2.116 467 D HA -0.083 4.557 4.640 0.001 0.000 0.193 467 D C 1.371 177.696 176.300 0.041 0.000 0.998 467 D CA 1.300 55.321 54.000 0.034 0.000 0.836 467 D CB -0.850 39.977 40.800 0.045 0.000 0.951 467 D HN 0.526 nan 8.370 nan 0.000 0.449 468 N N 0.719 119.440 118.700 0.035 0.000 2.434 468 N HA 0.003 4.743 4.740 0.001 0.000 0.196 468 N C -0.588 174.935 175.510 0.021 0.000 1.183 468 N CA 0.082 53.155 53.050 0.038 0.000 0.849 468 N CB 0.032 38.517 38.487 -0.003 0.000 0.992 468 N HN 0.157 nan 8.380 nan 0.000 0.460 469 E N 0.068 120.278 120.200 0.017 0.000 2.269 469 E HA -0.235 4.115 4.350 0.001 0.000 0.223 469 E C -0.719 175.882 176.600 0.003 0.000 1.244 469 E CA 0.145 56.552 56.400 0.012 0.000 0.713 469 E CB -1.540 28.170 29.700 0.018 0.000 1.178 469 E HN 0.478 nan 8.360 nan 0.000 0.370 470 L N 1.083 122.302 121.223 -0.007 0.000 2.453 470 L HA 0.062 4.402 4.340 0.001 0.000 0.272 470 L C -0.389 176.477 176.870 -0.006 0.000 1.182 470 L CA -1.111 53.720 54.840 -0.015 0.000 0.858 470 L CB 0.012 42.054 42.059 -0.029 0.000 1.120 470 L HN 0.047 nan 8.230 nan 0.000 0.474 471 P HA -0.044 nan 4.420 nan 0.000 0.239 471 P C -0.050 177.251 177.300 0.002 0.000 1.184 471 P CA 0.661 63.760 63.100 -0.001 0.000 0.760 471 P CB 0.015 31.714 31.700 -0.002 0.000 0.884 472 V N -3.901 116.013 119.914 -0.000 0.000 3.167 472 V HA 0.731 4.852 4.120 0.001 0.000 0.310 472 V C -0.075 176.027 176.094 0.013 0.000 1.207 472 V CA -1.211 61.093 62.300 0.007 0.000 1.059 472 V CB 1.419 33.241 31.823 -0.001 0.000 1.079 472 V HN 0.062 nan 8.190 nan 0.000 0.446 473 S N 0.613 116.333 115.700 0.032 0.000 2.654 473 S HA 0.739 5.210 4.470 0.001 0.000 0.283 473 S C 1.251 175.876 174.600 0.042 0.000 1.180 473 S CA 0.029 58.260 58.200 0.051 0.000 1.021 473 S CB 1.450 64.707 63.200 0.095 0.000 1.018 473 S HN 1.956 nan 8.310 nan 0.000 0.532 474 A N 1.857 124.707 122.820 0.049 0.000 1.892 474 A HA -0.032 4.289 4.320 0.001 0.000 0.218 474 A C 1.842 179.433 177.584 0.010 0.000 1.188 474 A CA 1.822 53.875 52.037 0.026 0.000 0.631 474 A CB -1.351 17.674 19.000 0.042 0.000 0.822 474 A HN 0.993 nan 8.150 nan 0.000 0.447 475 F N 0.648 120.591 119.950 -0.011 0.000 2.069 475 F HA -0.248 4.279 4.527 0.001 0.000 0.298 475 F C 2.618 178.413 175.800 -0.009 0.000 1.113 475 F CA 2.376 60.371 58.000 -0.009 0.000 1.214 475 F CB -0.503 38.493 39.000 -0.007 0.000 0.978 475 F HN 0.342 nan 8.300 nan 0.000 0.474 476 Q N 0.233 120.039 119.800 0.010 0.000 2.030 476 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 476 Q C 2.413 178.332 176.000 -0.135 0.000 0.986 476 Q CA 2.312 58.087 55.803 -0.047 0.000 0.843 476 Q CB -0.431 28.329 28.738 0.038 0.000 0.904 476 Q HN 0.504 nan 8.270 nan 0.000 0.420 477 I N 0.733 121.242 120.570 -0.100 0.000 2.087 477 I HA -0.350 3.820 4.170 0.001 0.000 0.240 477 I C 2.274 178.303 176.117 -0.147 0.000 1.054 477 I CA 1.586 62.826 61.300 -0.100 0.000 1.311 477 I CB -0.354 37.602 38.000 -0.072 0.000 1.024 477 I HN 0.172 nan 8.210 nan 0.000 0.402 478 S N 0.049 115.628 115.700 -0.202 0.000 2.423 478 S HA -0.115 4.355 4.470 0.001 0.000 0.231 478 S C 1.583 176.016 174.600 -0.278 0.000 1.014 478 S CA 1.003 59.070 58.200 -0.222 0.000 0.965 478 S CB -0.151 62.912 63.200 -0.229 0.000 0.785 478 S HN 0.443 nan 8.310 nan 0.000 0.495 479 E N 0.847 120.804 120.200 -0.405 0.000 2.447 479 E HA 0.236 4.587 4.350 0.001 0.000 0.204 479 E C 0.858 177.342 176.600 -0.193 0.000 0.977 479 E CA -0.137 56.049 56.400 -0.356 0.000 0.950 479 E CB -0.352 28.991 29.700 -0.594 0.000 0.975 479 E HN 0.705 nan 8.360 nan 0.000 0.496 480 M N 1.499 121.003 119.600 -0.160 0.000 2.252 480 M HA 0.080 4.561 4.480 0.001 0.000 0.329 480 M C 0.510 176.769 176.300 -0.068 0.000 1.101 480 M CA -0.065 55.185 55.300 -0.084 0.000 1.117 480 M CB 0.676 33.239 32.600 -0.063 0.000 1.563 480 M HN -0.079 nan 8.290 nan 0.000 0.445 481 S N 3.550 119.224 115.700 -0.043 0.000 2.585 481 S HA 0.094 4.565 4.470 0.001 0.000 0.273 481 S C 0.864 175.444 174.600 -0.034 0.000 1.339 481 S CA -0.792 57.386 58.200 -0.036 0.000 1.028 481 S CB 1.043 64.229 63.200 -0.023 0.000 0.906 481 S HN 0.890 nan 8.310 nan 0.000 0.528 482 L N 3.082 124.286 121.223 -0.032 0.000 1.997 482 L HA -0.162 4.179 4.340 0.001 0.000 0.216 482 L C 2.695 179.551 176.870 -0.022 0.000 1.074 482 L CA 2.824 57.647 54.840 -0.028 0.000 0.763 482 L CB -1.699 40.345 42.059 -0.024 0.000 0.890 482 L HN 1.034 nan 8.230 nan 0.000 0.434 483 S N -2.280 113.409 115.700 -0.018 0.000 2.474 483 S HA -0.144 4.327 4.470 0.001 0.000 0.235 483 S C 1.798 176.390 174.600 -0.014 0.000 0.997 483 S CA 0.959 59.150 58.200 -0.014 0.000 0.949 483 S CB -0.447 62.746 63.200 -0.011 0.000 0.766 483 S HN 0.618 nan 8.310 nan 0.000 0.517 484 E N 0.746 120.935 120.200 -0.017 0.000 2.051 484 E HA 0.025 4.376 4.350 0.001 0.000 0.189 484 E C 1.918 178.507 176.600 -0.018 0.000 0.979 484 E CA 0.827 57.218 56.400 -0.016 0.000 0.803 484 E CB -0.228 29.462 29.700 -0.017 0.000 0.761 484 E HN 0.431 nan 8.360 nan 0.000 0.451 485 L N 1.414 122.623 121.223 -0.024 0.000 2.081 485 L HA -0.274 4.066 4.340 0.001 0.000 0.212 485 L C 2.024 178.881 176.870 -0.022 0.000 1.080 485 L CA 1.784 56.607 54.840 -0.027 0.000 0.754 485 L CB -0.205 41.833 42.059 -0.035 0.000 0.893 485 L HN 0.143 nan 8.230 nan 0.000 0.433 486 Q N -1.466 118.323 119.800 -0.019 0.000 2.119 486 Q HA -0.218 4.122 4.340 0.001 0.000 0.201 486 Q C 2.200 178.193 176.000 -0.012 0.000 0.972 486 Q CA 1.246 57.040 55.803 -0.015 0.000 0.847 486 Q CB -0.219 28.511 28.738 -0.013 0.000 0.903 486 Q HN 0.528 nan 8.270 nan 0.000 0.433 487 Q N 0.256 120.049 119.800 -0.011 0.000 2.084 487 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 487 Q C 2.317 178.312 176.000 -0.009 0.000 0.978 487 Q CA 0.987 56.785 55.803 -0.008 0.000 0.844 487 Q CB -0.450 28.284 28.738 -0.007 0.000 0.898 487 Q HN 0.243 nan 8.270 nan 0.000 0.426 488 V N 1.207 121.114 119.914 -0.011 0.000 2.324 488 V HA -0.279 3.842 4.120 0.001 0.000 0.250 488 V C 2.377 178.464 176.094 -0.012 0.000 1.060 488 V CA 1.641 63.934 62.300 -0.011 0.000 1.042 488 V CB -0.556 31.258 31.823 -0.015 0.000 0.650 488 V HN 0.290 nan 8.190 nan 0.000 0.450 489 L N -0.633 120.582 121.223 -0.014 0.000 2.179 489 L HA -0.114 4.227 4.340 0.001 0.000 0.208 489 L C 2.448 179.313 176.870 -0.009 0.000 1.096 489 L CA 1.451 56.283 54.840 -0.013 0.000 0.779 489 L CB -0.445 41.605 42.059 -0.016 0.000 0.922 489 L HN 0.282 nan 8.230 nan 0.000 0.443 490 K N 0.084 120.480 120.400 -0.008 0.000 2.296 490 K HA -0.048 4.272 4.320 0.001 0.000 0.200 490 K C 1.536 178.133 176.600 -0.004 0.000 1.048 490 K CA 0.937 57.221 56.287 -0.005 0.000 0.966 490 K CB 0.183 32.680 32.500 -0.005 0.000 0.754 490 K HN 0.347 nan 8.250 nan 0.000 0.466 491 N N -0.050 118.648 118.700 -0.004 0.000 2.322 491 N HA -0.001 4.739 4.740 0.001 0.000 0.181 491 N C -0.498 175.011 175.510 -0.002 0.000 1.088 491 N CA 0.182 53.230 53.050 -0.003 0.000 0.885 491 N CB 0.598 39.083 38.487 -0.002 0.000 1.013 491 N HN 0.101 nan 8.380 nan 0.000 0.472 492 E N 0.884 121.082 120.200 -0.003 0.000 2.248 492 E HA 0.216 4.567 4.350 0.001 0.000 0.272 492 E C -0.744 175.856 176.600 -0.001 0.000 1.008 492 E CA -0.270 56.129 56.400 -0.002 0.000 0.856 492 E CB 1.945 31.642 29.700 -0.005 0.000 1.120 492 E HN -0.209 nan 8.360 nan 0.000 0.397 493 S N 1.856 117.557 115.700 0.002 0.000 2.411 493 S HA 0.437 4.908 4.470 0.001 0.000 0.294 493 S C -0.638 173.965 174.600 0.005 0.000 1.115 493 S CA -0.487 57.715 58.200 0.005 0.000 1.071 493 S CB -0.346 62.858 63.200 0.007 0.000 0.967 493 S HN 0.240 nan 8.310 nan 0.000 0.488 494 L N 4.599 125.825 121.223 0.006 0.000 2.457 494 L HA 0.381 4.721 4.340 0.001 0.000 0.266 494 L C 0.515 177.394 176.870 0.015 0.000 0.979 494 L CA -0.715 54.128 54.840 0.005 0.000 0.857 494 L CB 1.865 43.920 42.059 -0.008 0.000 1.213 494 L HN 0.699 nan 8.230 nan 0.000 0.418 495 S N 1.276 116.995 115.700 0.031 0.000 2.553 495 S HA 0.001 4.471 4.470 0.001 0.000 0.271 495 S C 1.092 175.721 174.600 0.049 0.000 1.362 495 S CA -0.159 58.071 58.200 0.051 0.000 1.010 495 S CB 0.871 64.123 63.200 0.087 0.000 0.865 495 S HN 0.639 nan 8.310 nan 0.000 0.543 496 E N 0.735 120.972 120.200 0.061 0.000 2.058 496 E HA -0.166 4.185 4.350 0.001 0.000 0.194 496 E C 1.649 178.303 176.600 0.090 0.000 0.997 496 E CA 1.710 58.146 56.400 0.060 0.000 0.801 496 E CB -0.648 29.087 29.700 0.059 0.000 0.746 496 E HN 0.890 nan 8.360 nan 0.000 0.450 497 Y N 2.161 122.460 120.300 -0.001 0.000 2.053 497 Y HA -0.306 4.244 4.550 0.001 0.000 0.277 497 Y C 2.358 178.257 175.900 -0.001 0.000 1.159 497 Y CA 2.353 60.453 58.100 -0.001 0.000 1.125 497 Y CB -0.615 37.845 38.460 -0.000 0.000 0.969 497 Y HN 0.083 nan 8.280 nan 0.000 0.492 498 Q N -0.228 119.507 119.800 -0.108 0.000 2.112 498 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 498 Q C 2.267 178.181 176.000 -0.144 0.000 0.987 498 Q CA 2.132 57.827 55.803 -0.181 0.000 0.858 498 Q CB -0.269 28.431 28.738 -0.062 0.000 0.905 498 Q HN 0.531 nan 8.270 nan 0.000 0.420 499 R N 0.503 120.960 120.500 -0.072 0.000 2.081 499 R HA -0.189 4.152 4.340 0.001 0.000 0.235 499 R C 2.327 178.586 176.300 -0.068 0.000 1.131 499 R CA 1.529 57.596 56.100 -0.055 0.000 0.960 499 R CB -0.427 29.859 30.300 -0.023 0.000 0.856 499 R HN 0.429 nan 8.270 nan 0.000 0.436 500 Q N 1.045 120.802 119.800 -0.071 0.000 2.020 500 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 500 Q C 2.166 178.101 176.000 -0.109 0.000 0.982 500 Q CA 1.291 57.058 55.803 -0.060 0.000 0.838 500 Q CB -0.118 28.617 28.738 -0.005 0.000 0.899 500 Q HN 0.163 nan 8.270 nan 0.000 0.423 501 L N 1.251 122.343 121.223 -0.218 0.000 1.991 501 L HA -0.261 4.079 4.340 0.001 0.000 0.221 501 L C 2.264 179.047 176.870 -0.146 0.000 1.079 501 L CA 1.911 56.602 54.840 -0.249 0.000 0.778 501 L CB -0.927 40.874 42.059 -0.430 0.000 0.893 501 L HN 0.430 nan 8.230 nan 0.000 0.437 502 I N -1.073 119.421 120.570 -0.128 0.000 2.315 502 I HA -0.345 3.825 4.170 0.001 0.000 0.251 502 I C 2.672 178.747 176.117 -0.070 0.000 1.125 502 I CA 1.161 62.408 61.300 -0.088 0.000 1.392 502 I CB -0.332 37.624 38.000 -0.073 0.000 1.065 502 I HN 0.303 nan 8.210 nan 0.000 0.424 503 R N 0.681 121.142 120.500 -0.064 0.000 2.090 503 R HA -0.091 4.249 4.340 0.001 0.000 0.228 503 R C 2.221 178.494 176.300 -0.045 0.000 1.110 503 R CA 1.090 57.161 56.100 -0.048 0.000 0.973 503 R CB -0.109 30.169 30.300 -0.037 0.000 0.869 503 R HN 0.395 nan 8.270 nan 0.000 0.440 504 K N 0.306 120.676 120.400 -0.049 0.000 2.057 504 K HA -0.039 4.281 4.320 0.001 0.000 0.206 504 K C 2.138 178.715 176.600 -0.039 0.000 1.050 504 K CA 1.097 57.361 56.287 -0.038 0.000 0.935 504 K CB -0.110 32.370 32.500 -0.033 0.000 0.715 504 K HN 0.144 nan 8.250 nan 0.000 0.439 505 I N 0.901 121.441 120.570 -0.050 0.000 2.208 505 I HA -0.306 3.865 4.170 0.001 0.000 0.245 505 I C 2.723 178.810 176.117 -0.050 0.000 1.097 505 I CA 1.300 62.572 61.300 -0.047 0.000 1.363 505 I CB -0.354 37.613 38.000 -0.055 0.000 1.051 505 I HN 0.218 nan 8.210 nan 0.000 0.413 506 R N 0.939 121.405 120.500 -0.057 0.000 2.075 506 R HA -0.159 4.182 4.340 0.001 0.000 0.232 506 R C 2.577 178.845 176.300 -0.053 0.000 1.126 506 R CA 1.102 57.163 56.100 -0.065 0.000 0.963 506 R CB -0.183 30.078 30.300 -0.064 0.000 0.858 506 R HN 0.213 nan 8.270 nan 0.000 0.435 507 R N 0.682 121.157 120.500 -0.040 0.000 2.122 507 R HA -0.196 4.145 4.340 0.001 0.000 0.236 507 R C 2.290 178.575 176.300 -0.026 0.000 1.129 507 R CA 2.118 58.200 56.100 -0.030 0.000 0.925 507 R CB -0.284 30.002 30.300 -0.023 0.000 0.850 507 R HN 0.279 nan 8.270 nan 0.000 0.431 508 R N -0.967 119.519 120.500 -0.023 0.000 2.083 508 R HA -0.125 4.216 4.340 0.001 0.000 0.237 508 R C 2.424 178.714 176.300 -0.018 0.000 1.137 508 R CA 1.450 57.541 56.100 -0.015 0.000 0.951 508 R CB -0.760 29.533 30.300 -0.011 0.000 0.851 508 R HN 0.439 nan 8.270 nan 0.000 0.434 509 G N 1.615 110.397 108.800 -0.030 0.000 2.476 509 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 509 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 509 G C 1.252 176.126 174.900 -0.043 0.000 1.164 509 G CA 0.882 45.958 45.100 -0.040 0.000 0.768 509 G HN 0.300 nan 8.290 nan 0.000 0.560 510 K N 0.085 120.457 120.400 -0.047 0.000 2.167 510 K HA 0.010 4.330 4.320 0.001 0.000 0.203 510 K C 2.167 178.754 176.600 -0.022 0.000 1.052 510 K CA 0.648 56.911 56.287 -0.040 0.000 0.956 510 K CB -0.203 32.271 32.500 -0.043 0.000 0.735 510 K HN 0.284 nan 8.250 nan 0.000 0.451 511 N N 2.206 120.895 118.700 -0.017 0.000 2.396 511 N HA -0.151 4.589 4.740 0.001 0.000 0.180 511 N C 1.686 177.194 175.510 -0.002 0.000 1.028 511 N CA 0.833 53.877 53.050 -0.009 0.000 0.893 511 N CB 0.227 38.709 38.487 -0.009 0.000 0.967 511 N HN 0.267 nan 8.380 nan 0.000 0.440 512 K N 0.296 120.696 120.400 0.000 0.000 2.167 512 K HA 0.006 4.327 4.320 0.001 0.000 0.203 512 K C 1.858 178.465 176.600 0.012 0.000 1.052 512 K CA 0.690 56.982 56.287 0.009 0.000 0.956 512 K CB -0.338 32.171 32.500 0.015 0.000 0.735 512 K HN -0.120 nan 8.250 nan 0.000 0.451 513 V N 2.014 121.935 119.914 0.011 0.000 2.392 513 V HA -0.263 3.857 4.120 0.001 0.000 0.249 513 V C 2.667 178.766 176.094 0.009 0.000 1.059 513 V CA 2.042 64.351 62.300 0.015 0.000 1.051 513 V CB -0.539 31.291 31.823 0.012 0.000 0.658 513 V HN 0.572 nan 8.190 nan 0.000 0.455 514 A N -0.343 122.479 122.820 0.003 0.000 1.872 514 A HA -0.050 4.271 4.320 0.001 0.000 0.214 514 A C 2.476 180.062 177.584 0.004 0.000 1.187 514 A CA 1.821 53.859 52.037 0.002 0.000 0.614 514 A CB -0.916 18.082 19.000 -0.003 0.000 0.826 514 A HN 0.575 nan 8.150 nan 0.000 0.442 515 A N -0.018 122.804 122.820 0.005 0.000 1.896 515 A HA -0.299 4.022 4.320 0.001 0.000 0.220 515 A C 2.073 179.662 177.584 0.008 0.000 1.206 515 A CA 2.427 54.467 52.037 0.006 0.000 0.647 515 A CB -0.639 18.366 19.000 0.007 0.000 0.828 515 A HN 0.518 nan 8.150 nan 0.000 0.455 516 R N -0.837 119.669 120.500 0.011 0.000 2.507 516 R HA -0.198 4.143 4.340 0.001 0.000 0.197 516 R C 2.518 178.825 176.300 0.011 0.000 0.952 516 R CA 2.999 59.107 56.100 0.013 0.000 0.778 516 R CB -1.423 28.887 30.300 0.016 0.000 0.719 516 R HN 0.771 nan 8.270 nan 0.000 0.447 517 T N -0.733 113.828 114.554 0.011 0.000 2.412 517 T HA -0.455 3.895 4.350 0.001 0.000 0.228 517 T C 2.011 176.716 174.700 0.009 0.000 1.426 517 T CA 2.253 64.359 62.100 0.010 0.000 1.096 517 T CB -1.593 67.279 68.868 0.008 0.000 0.834 517 T HN 0.577 nan 8.240 nan 0.000 0.439 518 C N 2.388 121.692 119.300 0.007 0.000 2.253 518 C HA -0.327 4.134 4.460 0.001 0.000 0.252 518 C C 3.080 178.074 174.990 0.008 0.000 1.070 518 C CA 2.706 61.727 59.018 0.005 0.000 1.829 518 C CB -1.647 26.095 27.740 0.004 0.000 1.923 518 C HN 0.844 nan 8.230 nan 0.000 0.405 519 R N -0.321 120.184 120.500 0.009 0.000 2.103 519 R HA -0.212 4.128 4.340 0.001 0.000 0.242 519 R C 2.284 178.593 176.300 0.015 0.000 1.142 519 R CA 2.346 58.453 56.100 0.012 0.000 0.960 519 R CB -0.510 29.797 30.300 0.012 0.000 0.858 519 R HN 0.774 nan 8.270 nan 0.000 0.439 520 Q N 0.939 120.747 119.800 0.014 0.000 2.020 520 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 520 Q C 1.899 177.910 176.000 0.017 0.000 0.982 520 Q CA 1.851 57.663 55.803 0.015 0.000 0.838 520 Q CB -0.037 28.709 28.738 0.013 0.000 0.899 520 Q HN 0.249 nan 8.270 nan 0.000 0.423 521 R N -0.077 120.432 120.500 0.015 0.000 2.091 521 R HA -0.163 4.178 4.340 0.001 0.000 0.238 521 R C 2.559 178.871 176.300 0.020 0.000 1.136 521 R CA 1.501 57.611 56.100 0.015 0.000 0.959 521 R CB -0.585 29.721 30.300 0.010 0.000 0.856 521 R HN 0.282 nan 8.270 nan 0.000 0.437 522 R N 0.785 121.296 120.500 0.017 0.000 2.103 522 R HA -0.144 4.196 4.340 0.001 0.000 0.234 522 R C 1.865 178.190 176.300 0.042 0.000 1.132 522 R CA 2.352 58.465 56.100 0.021 0.000 0.925 522 R CB -0.476 29.833 30.300 0.015 0.000 0.842 522 R HN 0.143 nan 8.270 nan 0.000 0.430 523 T N 0.703 115.280 114.554 0.037 0.000 2.915 523 T HA -0.094 4.257 4.350 0.001 0.000 0.269 523 T C 1.070 175.795 174.700 0.042 0.000 1.071 523 T CA 1.320 63.444 62.100 0.041 0.000 1.132 523 T CB -0.230 68.654 68.868 0.027 0.000 0.878 523 T HN 0.321 nan 8.240 nan 0.000 0.479 524 D N 1.085 121.507 120.400 0.037 0.000 2.107 524 D HA 0.048 4.688 4.640 0.001 0.000 0.204 524 D C 2.414 178.743 176.300 0.049 0.000 0.978 524 D CA 0.755 54.775 54.000 0.033 0.000 0.852 524 D CB -0.101 40.714 40.800 0.025 0.000 1.008 524 D HN 0.200 nan 8.370 nan 0.000 0.458 525 R N -0.536 119.997 120.500 0.056 0.000 2.133 525 R HA -0.198 4.143 4.340 0.001 0.000 0.247 525 R C 2.015 178.412 176.300 0.161 0.000 1.151 525 R CA 1.368 57.514 56.100 0.077 0.000 0.971 525 R CB -0.290 30.039 30.300 0.048 0.000 0.866 525 R HN 0.338 nan 8.270 nan 0.000 0.447 526 H N -0.044 119.027 119.070 0.002 0.000 2.320 526 H HA -0.044 4.512 4.556 0.001 0.000 0.321 526 H C 1.633 176.962 175.328 0.001 0.000 1.141 526 H CA 1.027 57.076 56.048 0.001 0.000 1.670 526 H CB -0.675 29.088 29.762 0.001 0.000 1.515 526 H HN 0.139 nan 8.280 nan 0.000 0.638 527 D N 0.417 120.855 120.400 0.063 0.000 4.742 527 D HA -0.337 4.303 4.640 0.001 0.000 0.284 527 D C 1.741 177.997 176.300 -0.073 0.000 1.470 527 D CA 2.642 56.628 54.000 -0.025 0.000 0.932 527 D CB -0.213 40.593 40.800 0.009 0.000 0.901 527 D HN 0.339 nan 8.370 nan 0.000 0.689 528 K N -0.055 120.324 120.400 -0.034 0.000 2.312 528 K HA 0.139 4.460 4.320 0.001 0.000 0.230 528 K C 1.571 178.149 176.600 -0.036 0.000 1.048 528 K CA -0.370 55.893 56.287 -0.040 0.000 0.938 528 K CB 0.039 32.529 32.500 -0.016 0.000 1.139 528 K HN 0.214 nan 8.250 nan 0.000 0.461 529 M N 0.000 119.602 119.600 0.003 0.000 0.000 529 M HA 0.000 4.481 4.480 0.001 0.000 0.000 529 M CA 0.000 55.313 55.300 0.021 0.000 0.000 529 M CB 0.000 32.615 32.600 0.026 0.000 0.000 529 M HN 0.000 nan 8.290 nan 0.000 0.000