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 1go4_1_G DATA FIRST_RESID 485 DATA SEQUENCE SSAEQSFLFS REEADTLRLK VEELEGERSR LEEEKRMLEA QLERRALQGD DATA SEQUENCE YDQSRTKVLH MSLNPTSVAR QRLREDHSQL QAECERLRGL LRAMERGGTV 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 485 S HA 0.000 nan 4.470 nan 0.000 0.327 485 S C 0.000 174.578 174.600 -0.037 0.000 1.055 485 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 485 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 486 S N 1.429 117.121 115.700 -0.013 0.000 2.624 486 S HA 0.675 5.145 4.470 -0.000 0.000 0.263 486 S C 1.552 176.152 174.600 0.001 0.000 1.287 486 S CA 0.151 58.353 58.200 0.004 0.000 0.990 486 S CB 1.236 64.454 63.200 0.030 0.000 0.950 486 S HN 0.691 nan 8.310 nan 0.000 0.561 487 A N 0.773 123.604 122.820 0.018 0.000 1.969 487 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 487 A C 1.813 179.445 177.584 0.081 0.000 1.169 487 A CA 1.373 53.410 52.037 0.000 0.000 0.635 487 A CB -0.619 18.415 19.000 0.058 0.000 0.810 487 A HN 0.737 nan 8.150 nan 0.000 0.445 488 E N -0.491 119.813 120.200 0.172 0.000 2.047 488 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 488 E C 2.114 178.850 176.600 0.226 0.000 0.987 488 E CA 1.501 58.066 56.400 0.275 0.000 0.799 488 E CB -0.398 29.397 29.700 0.159 0.000 0.752 488 E HN 0.643 nan 8.360 nan 0.000 0.449 489 Q N 0.567 120.438 119.800 0.119 0.000 2.226 489 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 489 Q C 1.934 178.002 176.000 0.113 0.000 0.975 489 Q CA 1.531 57.396 55.803 0.104 0.000 0.866 489 Q CB -0.429 28.341 28.738 0.053 0.000 0.915 489 Q HN 0.130 nan 8.270 nan 0.000 0.440 490 S N -0.488 115.229 115.700 0.028 0.000 2.359 490 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 490 S C 1.414 176.001 174.600 -0.020 0.000 1.035 490 S CA 1.356 59.528 58.200 -0.045 0.000 1.018 490 S CB -0.442 62.602 63.200 -0.261 0.000 0.876 490 S HN 0.534 nan 8.310 nan 0.000 0.448 491 F N 1.525 121.526 119.950 0.085 0.000 2.134 491 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 491 F C 2.059 177.893 175.800 0.057 0.000 1.097 491 F CA 0.876 58.912 58.000 0.060 0.000 1.264 491 F CB -0.465 38.557 39.000 0.036 0.000 1.001 491 F HN 0.139 nan 8.300 nan 0.000 0.479 492 L N -1.447 119.927 121.223 0.250 0.000 2.093 492 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 492 L C 2.376 179.321 176.870 0.125 0.000 1.085 492 L CA 1.118 56.054 54.840 0.159 0.000 0.755 492 L CB -0.752 41.391 42.059 0.141 0.000 0.904 492 L HN 0.129 nan 8.230 nan 0.000 0.435 493 F N 0.671 120.640 119.950 0.031 0.000 2.134 493 F HA -0.207 4.320 4.527 0.000 0.000 0.299 493 F C 2.618 178.421 175.800 0.006 0.000 1.097 493 F CA 1.612 59.617 58.000 0.007 0.000 1.264 493 F CB -0.261 38.730 39.000 -0.015 0.000 1.001 493 F HN -0.082 nan 8.300 nan 0.000 0.479 494 S N 0.886 116.546 115.700 -0.067 0.000 2.370 494 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 494 S C 2.019 176.527 174.600 -0.154 0.000 1.033 494 S CA 1.413 59.534 58.200 -0.132 0.000 1.011 494 S CB -0.343 62.859 63.200 0.003 0.000 0.852 494 S HN 0.413 nan 8.310 nan 0.000 0.457 495 R N 0.993 121.452 120.500 -0.068 0.000 2.081 495 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 495 R C 2.377 178.609 176.300 -0.113 0.000 1.131 495 R CA 1.267 57.335 56.100 -0.054 0.000 0.960 495 R CB -0.414 29.886 30.300 0.001 0.000 0.856 495 R HN 0.535 nan 8.270 nan 0.000 0.436 496 E N 1.121 121.222 120.200 -0.165 0.000 2.051 496 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 496 E C 2.001 178.436 176.600 -0.275 0.000 0.991 496 E CA 1.147 57.433 56.400 -0.189 0.000 0.799 496 E CB 0.107 29.699 29.700 -0.181 0.000 0.748 496 E HN 0.335 nan 8.360 nan 0.000 0.449 497 E N -0.152 119.753 120.200 -0.493 0.000 2.077 497 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 497 E C 1.939 178.407 176.600 -0.220 0.000 0.989 497 E CA 0.989 57.118 56.400 -0.452 0.000 0.800 497 E CB -0.134 29.159 29.700 -0.679 0.000 0.746 497 E HN 0.307 nan 8.360 nan 0.000 0.452 498 A N 1.400 124.114 122.820 -0.177 0.000 1.908 498 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 498 A C 1.862 179.400 177.584 -0.077 0.000 1.181 498 A CA 1.895 53.873 52.037 -0.098 0.000 0.627 498 A CB -0.546 18.413 19.000 -0.070 0.000 0.818 498 A HN 0.327 nan 8.150 nan 0.000 0.445 499 D N -0.728 119.623 120.400 -0.082 0.000 2.144 499 D HA -0.099 4.540 4.640 -0.000 0.000 0.199 499 D C 1.889 178.157 176.300 -0.054 0.000 0.984 499 D CA 1.858 55.824 54.000 -0.058 0.000 0.834 499 D CB -0.358 40.410 40.800 -0.053 0.000 0.955 499 D HN 0.421 nan 8.370 nan 0.000 0.465 500 T N 1.378 115.889 114.554 -0.071 0.000 2.777 500 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 500 T C 2.259 176.934 174.700 -0.041 0.000 1.040 500 T CA 0.411 62.478 62.100 -0.054 0.000 1.141 500 T CB -0.146 68.683 68.868 -0.064 0.000 0.868 500 T HN 0.105 nan 8.240 nan 0.000 0.444 501 L N 0.410 121.603 121.223 -0.049 0.000 2.201 501 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 501 L C 2.786 179.640 176.870 -0.026 0.000 1.105 501 L CA 0.993 55.813 54.840 -0.034 0.000 0.775 501 L CB -0.376 41.661 42.059 -0.037 0.000 0.913 501 L HN 0.136 nan 8.230 nan 0.000 0.440 502 R N 0.415 120.897 120.500 -0.029 0.000 2.092 502 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 502 R C 2.250 178.539 176.300 -0.018 0.000 1.119 502 R CA 1.116 57.203 56.100 -0.022 0.000 0.970 502 R CB -0.060 30.226 30.300 -0.024 0.000 0.864 502 R HN 0.292 nan 8.270 nan 0.000 0.440 503 L N 0.305 121.517 121.223 -0.019 0.000 2.156 503 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 503 L C 2.356 179.219 176.870 -0.011 0.000 1.095 503 L CA 0.922 55.753 54.840 -0.014 0.000 0.770 503 L CB -0.289 41.761 42.059 -0.015 0.000 0.914 503 L HN 0.103 nan 8.230 nan 0.000 0.439 504 K N 0.471 120.864 120.400 -0.012 0.000 1.984 504 K HA -0.100 4.219 4.320 -0.000 0.000 0.209 504 K C 1.908 178.503 176.600 -0.007 0.000 1.046 504 K CA 1.429 57.711 56.287 -0.009 0.000 0.934 504 K CB -0.550 31.945 32.500 -0.008 0.000 0.717 504 K HN -0.046 nan 8.250 nan 0.000 0.438 505 V N 1.556 121.465 119.914 -0.009 0.000 2.324 505 V HA -0.282 3.837 4.120 -0.000 0.000 0.250 505 V C 2.070 178.160 176.094 -0.006 0.000 1.060 505 V CA 2.302 64.598 62.300 -0.007 0.000 1.042 505 V CB -0.509 31.309 31.823 -0.008 0.000 0.650 505 V HN 0.425 nan 8.190 nan 0.000 0.450 506 E N -0.693 119.503 120.200 -0.007 0.000 2.204 506 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 506 E C 2.279 178.876 176.600 -0.005 0.000 0.989 506 E CA 1.077 57.473 56.400 -0.006 0.000 0.824 506 E CB -0.024 29.672 29.700 -0.007 0.000 0.756 506 E HN 0.701 nan 8.360 nan 0.000 0.477 507 E N 0.703 120.900 120.200 -0.005 0.000 2.072 507 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 507 E C 2.069 178.666 176.600 -0.004 0.000 0.982 507 E CA 0.452 56.849 56.400 -0.004 0.000 0.803 507 E CB 0.095 29.793 29.700 -0.004 0.000 0.755 507 E HN 0.198 nan 8.360 nan 0.000 0.453 508 L N 0.850 122.071 121.223 -0.004 0.000 2.131 508 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 508 L C 2.379 179.248 176.870 -0.003 0.000 1.092 508 L CA 1.230 56.069 54.840 -0.003 0.000 0.759 508 L CB -0.309 41.748 42.059 -0.003 0.000 0.903 508 L HN 0.191 nan 8.230 nan 0.000 0.435 509 E N -0.064 120.134 120.200 -0.003 0.000 2.046 509 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 509 E C 2.216 178.815 176.600 -0.003 0.000 0.982 509 E CA 1.014 57.412 56.400 -0.003 0.000 0.800 509 E CB -0.319 29.380 29.700 -0.003 0.000 0.756 509 E HN 0.524 nan 8.360 nan 0.000 0.449 510 G N 1.056 109.855 108.800 -0.003 0.000 2.498 510 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 510 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 510 G C 1.346 176.245 174.900 -0.002 0.000 1.119 510 G CA 0.599 45.698 45.100 -0.003 0.000 0.766 510 G HN 0.224 nan 8.290 nan 0.000 0.552 511 E N -0.050 120.148 120.200 -0.003 0.000 2.122 511 E HA 0.012 4.361 4.350 -0.000 0.000 0.190 511 E C 2.437 179.035 176.600 -0.002 0.000 0.977 511 E CA 0.075 56.474 56.400 -0.002 0.000 0.820 511 E CB -0.056 29.643 29.700 -0.002 0.000 0.770 511 E HN 0.407 nan 8.360 nan 0.000 0.462 512 R N 0.225 120.723 120.500 -0.002 0.000 2.115 512 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 512 R C 2.359 178.658 176.300 -0.002 0.000 1.111 512 R CA 1.404 57.503 56.100 -0.002 0.000 0.976 512 R CB -0.238 30.060 30.300 -0.002 0.000 0.870 512 R HN 0.025 nan 8.270 nan 0.000 0.445 513 S N 0.252 115.950 115.700 -0.002 0.000 2.356 513 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 513 S C 1.894 176.493 174.600 -0.002 0.000 1.032 513 S CA 1.235 59.434 58.200 -0.002 0.000 1.005 513 S CB -0.051 63.148 63.200 -0.002 0.000 0.867 513 S HN 0.436 nan 8.310 nan 0.000 0.449 514 R N 0.489 120.988 120.500 -0.002 0.000 2.070 514 R HA 0.052 4.392 4.340 -0.000 0.000 0.233 514 R C 2.458 178.757 176.300 -0.002 0.000 1.137 514 R CA 1.655 57.754 56.100 -0.002 0.000 0.945 514 R CB -0.656 29.642 30.300 -0.002 0.000 0.845 514 R HN 0.374 nan 8.270 nan 0.000 0.430 515 L N 0.976 122.198 121.223 -0.002 0.000 2.013 515 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 515 L C 2.314 179.183 176.870 -0.003 0.000 1.073 515 L CA 1.581 56.419 54.840 -0.003 0.000 0.753 515 L CB -0.503 41.554 42.059 -0.003 0.000 0.890 515 L HN 0.315 nan 8.230 nan 0.000 0.432 516 E N -0.402 119.796 120.200 -0.002 0.000 2.118 516 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 516 E C 2.043 178.642 176.600 -0.001 0.000 0.992 516 E CA 1.393 57.792 56.400 -0.002 0.000 0.804 516 E CB -0.030 29.669 29.700 -0.001 0.000 0.741 516 E HN 0.507 nan 8.360 nan 0.000 0.458 517 E N 1.076 121.275 120.200 -0.001 0.000 2.051 517 E HA -0.187 4.163 4.350 -0.000 0.000 0.189 517 E C 2.066 178.665 176.600 -0.001 0.000 0.979 517 E CA 1.063 57.463 56.400 -0.001 0.000 0.803 517 E CB 0.095 29.795 29.700 -0.001 0.000 0.761 517 E HN 0.323 nan 8.360 nan 0.000 0.451 518 E N 1.008 121.207 120.200 -0.002 0.000 2.160 518 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 518 E C 2.091 178.690 176.600 -0.002 0.000 0.991 518 E CA 1.159 57.558 56.400 -0.002 0.000 0.810 518 E CB -0.311 29.387 29.700 -0.002 0.000 0.742 518 E HN 0.117 nan 8.360 nan 0.000 0.466 519 K N 1.304 121.703 120.400 -0.002 0.000 2.097 519 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 519 K C 2.260 178.859 176.600 -0.001 0.000 1.049 519 K CA 1.202 57.488 56.287 -0.002 0.000 0.933 519 K CB 0.044 32.542 32.500 -0.003 0.000 0.717 519 K HN 0.063 nan 8.250 nan 0.000 0.442 520 R N 0.016 120.515 120.500 -0.000 0.000 2.062 520 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 520 R C 2.347 178.647 176.300 0.001 0.000 1.128 520 R CA 1.579 57.679 56.100 0.000 0.000 0.960 520 R CB -0.246 30.054 30.300 0.001 0.000 0.855 520 R HN 0.210 nan 8.270 nan 0.000 0.432 521 M N 0.583 120.183 119.600 0.000 0.000 2.632 521 M HA -0.082 4.398 4.480 -0.000 0.000 0.256 521 M C 1.379 177.679 176.300 0.000 0.000 1.080 521 M CA 0.858 56.158 55.300 0.000 0.000 1.084 521 M CB 0.237 32.837 32.600 -0.000 0.000 1.439 521 M HN 0.107 nan 8.290 nan 0.000 0.509 522 L N 0.247 121.470 121.223 -0.000 0.000 2.189 522 L HA -0.039 4.301 4.340 -0.000 0.000 0.199 522 L C 2.252 179.122 176.870 0.001 0.000 1.074 522 L CA 1.680 56.519 54.840 -0.001 0.000 0.783 522 L CB -0.560 41.498 42.059 -0.002 0.000 0.955 522 L HN 0.413 nan 8.230 nan 0.000 0.460 523 E N -0.584 119.616 120.200 0.001 0.000 2.409 523 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 523 E C 1.666 178.269 176.600 0.004 0.000 1.024 523 E CA 0.892 57.294 56.400 0.003 0.000 0.861 523 E CB -0.198 29.504 29.700 0.004 0.000 0.788 523 E HN 0.475 nan 8.360 nan 0.000 0.521 524 A N 2.470 125.292 122.820 0.003 0.000 1.855 524 A HA -0.225 4.095 4.320 -0.000 0.000 0.213 524 A C 2.322 179.907 177.584 0.003 0.000 1.195 524 A CA 1.342 53.381 52.037 0.003 0.000 0.610 524 A CB -0.603 18.398 19.000 0.002 0.000 0.837 524 A HN 0.430 nan 8.150 nan 0.000 0.444 525 Q N -0.235 119.566 119.800 0.002 0.000 2.364 525 Q HA -0.030 4.310 4.340 -0.000 0.000 0.209 525 Q C 1.816 177.818 176.000 0.003 0.000 0.977 525 Q CA 1.424 57.228 55.803 0.002 0.000 0.885 525 Q CB -0.484 28.255 28.738 0.001 0.000 0.941 525 Q HN 0.622 nan 8.270 nan 0.000 0.464 526 L N 0.538 121.763 121.223 0.004 0.000 2.240 526 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 526 L C 2.238 179.112 176.870 0.007 0.000 1.106 526 L CA 1.351 56.194 54.840 0.006 0.000 0.793 526 L CB 0.059 42.122 42.059 0.006 0.000 0.927 526 L HN 0.224 nan 8.230 nan 0.000 0.446 527 E N 0.382 120.586 120.200 0.006 0.000 2.285 527 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 527 E C 2.007 178.610 176.600 0.005 0.000 0.997 527 E CA 0.967 57.371 56.400 0.006 0.000 0.845 527 E CB 0.050 29.753 29.700 0.005 0.000 0.782 527 E HN 0.350 nan 8.360 nan 0.000 0.491 528 R N 0.161 120.664 120.500 0.004 0.000 2.299 528 R HA 0.129 4.469 4.340 -0.000 0.000 0.197 528 R C 0.208 176.510 176.300 0.004 0.000 0.971 528 R CA -0.086 56.016 56.100 0.003 0.000 1.030 528 R CB 0.141 30.442 30.300 0.003 0.000 0.932 528 R HN -0.081 nan 8.270 nan 0.000 0.477 529 R N 0.509 121.012 120.500 0.005 0.000 2.594 529 R HA 0.121 4.461 4.340 -0.000 0.000 0.272 529 R C 1.018 177.321 176.300 0.005 0.000 1.074 529 R CA 0.111 56.214 56.100 0.005 0.000 1.105 529 R CB 0.530 30.834 30.300 0.006 0.000 1.008 529 R HN 0.073 nan 8.270 nan 0.000 0.472 530 A N 3.893 126.716 122.820 0.004 0.000 1.858 530 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 530 A C 1.192 178.779 177.584 0.005 0.000 1.190 530 A CA 0.805 52.844 52.037 0.004 0.000 0.617 530 A CB -0.349 18.653 19.000 0.003 0.000 0.827 530 A HN 0.636 nan 8.150 nan 0.000 0.443 531 L N -0.077 121.150 121.223 0.006 0.000 2.439 531 L HA 0.237 4.576 4.340 -0.000 0.000 0.269 531 L C -0.456 176.420 176.870 0.009 0.000 1.179 531 L CA -0.333 54.511 54.840 0.008 0.000 0.828 531 L CB 0.680 42.745 42.059 0.010 0.000 1.106 531 L HN 0.405 nan 8.230 nan 0.000 0.467 532 Q N 2.429 122.235 119.800 0.010 0.000 2.451 532 Q HA 0.572 4.912 4.340 -0.000 0.000 0.281 532 Q C -0.787 175.221 176.000 0.014 0.000 1.099 532 Q CA -0.102 55.708 55.803 0.011 0.000 0.806 532 Q CB 2.117 30.859 28.738 0.007 0.000 1.419 532 Q HN 0.912 nan 8.270 nan 0.000 0.427 533 G N 2.241 111.052 108.800 0.019 0.000 3.402 533 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 533 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 533 G C -1.326 173.603 174.900 0.049 0.000 0.983 533 G CA -0.586 44.529 45.100 0.025 0.000 0.821 533 G HN 0.465 nan 8.290 nan 0.000 0.500 534 D N -0.039 120.401 120.400 0.067 0.000 2.490 534 D HA 0.786 5.426 4.640 -0.000 0.000 0.232 534 D C -0.136 176.270 176.300 0.176 0.000 1.053 534 D CA -0.110 53.951 54.000 0.101 0.000 0.914 534 D CB 1.637 42.471 40.800 0.057 0.000 1.431 534 D HN 0.887 nan 8.370 nan 0.000 0.483 535 Y N -1.077 119.218 120.300 -0.008 0.000 2.544 535 Y HA 0.406 4.956 4.550 -0.000 0.000 0.342 535 Y C -1.958 173.937 175.900 -0.008 0.000 1.062 535 Y CA -0.953 57.142 58.100 -0.009 0.000 1.023 535 Y CB 1.697 40.150 38.460 -0.011 0.000 1.308 535 Y HN 0.185 nan 8.280 nan 0.000 0.457 536 D N 3.595 123.888 120.400 -0.178 0.000 2.232 536 D HA 0.149 4.789 4.640 -0.000 0.000 0.242 536 D C -0.266 175.760 176.300 -0.458 0.000 1.093 536 D CA -0.084 53.752 54.000 -0.274 0.000 0.845 536 D CB 1.876 42.615 40.800 -0.102 0.000 1.124 536 D HN 0.935 nan 8.370 nan 0.000 0.467 537 Q N 1.509 120.981 119.800 -0.546 0.000 2.360 537 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 537 Q C 1.511 177.409 176.000 -0.169 0.000 0.915 537 Q CA 0.007 55.543 55.803 -0.445 0.000 0.943 537 Q CB 0.589 29.093 28.738 -0.390 0.000 1.064 537 Q HN 0.386 nan 8.270 nan 0.000 0.511 538 S N 0.530 116.147 115.700 -0.138 0.000 2.335 538 S HA -0.046 4.424 4.470 -0.000 0.000 0.217 538 S C 1.641 176.218 174.600 -0.039 0.000 1.032 538 S CA 0.802 58.959 58.200 -0.072 0.000 0.985 538 S CB 0.049 63.212 63.200 -0.061 0.000 0.896 538 S HN 0.251 nan 8.310 nan 0.000 0.445 539 R N 1.641 122.124 120.500 -0.028 0.000 2.472 539 R HA 0.116 4.456 4.340 -0.000 0.000 0.279 539 R C -0.467 175.851 176.300 0.030 0.000 0.953 539 R CA 0.207 56.308 56.100 0.001 0.000 1.088 539 R CB 0.510 30.811 30.300 0.003 0.000 1.197 539 R HN 0.507 nan 8.270 nan 0.000 0.536 540 T N -1.149 113.435 114.554 0.050 0.000 2.921 540 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 540 T C -0.839 174.009 174.700 0.247 0.000 1.013 540 T CA -0.848 61.334 62.100 0.136 0.000 0.990 540 T CB 2.141 71.128 68.868 0.198 0.000 1.023 540 T HN 0.154 nan 8.240 nan 0.000 0.447 541 K N 1.635 122.147 120.400 0.186 0.000 2.328 541 K HA 0.776 5.096 4.320 -0.000 0.000 0.246 541 K C -1.417 175.221 176.600 0.063 0.000 0.955 541 K CA -1.114 55.281 56.287 0.181 0.000 0.817 541 K CB 2.291 34.849 32.500 0.097 0.000 1.208 541 K HN 0.377 nan 8.250 nan 0.000 0.432 542 V N 3.335 123.232 119.914 -0.029 0.000 2.370 542 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 542 V C -0.705 175.333 176.094 -0.094 0.000 1.023 542 V CA -0.820 61.400 62.300 -0.135 0.000 0.857 542 V CB 0.651 32.286 31.823 -0.314 0.000 0.985 542 V HN 0.578 nan 8.190 nan 0.000 0.443 543 L N 4.993 126.187 121.223 -0.048 0.000 2.303 543 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 543 L C -0.163 176.757 176.870 0.084 0.000 1.011 543 L CA -0.446 54.399 54.840 0.009 0.000 0.818 543 L CB 1.699 43.780 42.059 0.037 0.000 1.326 543 L HN 0.963 nan 8.230 nan 0.000 0.435 544 H N -1.605 117.453 119.070 -0.020 0.000 2.950 544 H HA 0.576 5.132 4.556 -0.000 0.000 0.307 544 H C -1.478 173.843 175.328 -0.012 0.000 1.403 544 H CA -1.143 54.894 56.048 -0.019 0.000 1.145 544 H CB 0.972 30.720 29.762 -0.024 0.000 1.844 544 H HN 0.427 nan 8.280 nan 0.000 0.515 545 M N 2.343 121.855 119.600 -0.148 0.000 2.185 545 M HA 0.117 4.597 4.480 -0.000 0.000 0.357 545 M C 1.266 177.274 176.300 -0.487 0.000 1.260 545 M CA -0.001 55.175 55.300 -0.206 0.000 1.124 545 M CB 1.634 34.158 32.600 -0.126 0.000 1.600 545 M HN 0.846 nan 8.290 nan 0.000 0.467 546 S N 3.198 118.728 115.700 -0.284 0.000 2.382 546 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 546 S C 0.749 175.225 174.600 -0.207 0.000 1.027 546 S CA 0.665 58.716 58.200 -0.248 0.000 0.991 546 S CB -0.025 63.136 63.200 -0.066 0.000 0.823 546 S HN 0.602 nan 8.310 nan 0.000 0.469 547 L N 3.927 125.061 121.223 -0.148 0.000 2.259 547 L HA 0.541 4.880 4.340 -0.000 0.000 0.288 547 L C -0.291 176.510 176.870 -0.115 0.000 1.051 547 L CA 0.042 54.821 54.840 -0.102 0.000 0.824 547 L CB -0.138 41.884 42.059 -0.062 0.000 1.206 547 L HN 0.595 nan 8.230 nan 0.000 0.429 548 N N 2.850 121.484 118.700 -0.110 0.000 2.774 548 N HA 0.563 5.303 4.740 -0.000 0.000 0.264 548 N C -2.570 172.910 175.510 -0.049 0.000 1.415 548 N CA -1.412 51.584 53.050 -0.089 0.000 0.815 548 N CB 1.039 39.449 38.487 -0.127 0.000 1.514 548 N HN -0.073 nan 8.380 nan 0.000 0.523 549 P HA -0.145 nan 4.420 nan 0.000 0.216 549 P C 0.783 178.077 177.300 -0.010 0.000 1.153 549 P CA 1.888 64.978 63.100 -0.017 0.000 0.858 549 P CB 0.025 31.718 31.700 -0.011 0.000 0.789 550 T N -0.973 113.577 114.554 -0.006 0.000 2.857 550 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 550 T C 1.993 176.695 174.700 0.002 0.000 1.048 550 T CA 1.791 63.894 62.100 0.004 0.000 1.139 550 T CB -0.774 68.104 68.868 0.017 0.000 0.874 550 T HN 0.258 nan 8.240 nan 0.000 0.455 551 S N 1.056 116.750 115.700 -0.008 0.000 2.383 551 S HA -0.051 4.418 4.470 -0.000 0.000 0.227 551 S C 2.165 176.760 174.600 -0.009 0.000 1.026 551 S CA 0.773 58.967 58.200 -0.009 0.000 0.981 551 S CB -0.838 62.344 63.200 -0.031 0.000 0.818 551 S HN 0.265 nan 8.310 nan 0.000 0.472 552 V N 2.399 122.305 119.914 -0.014 0.000 2.358 552 V HA -0.062 4.058 4.120 -0.000 0.000 0.246 552 V C 3.125 179.219 176.094 -0.000 0.000 1.047 552 V CA 1.669 63.964 62.300 -0.009 0.000 1.035 552 V CB -1.337 30.479 31.823 -0.013 0.000 0.658 552 V HN 0.682 nan 8.190 nan 0.000 0.452 553 A N -0.302 122.520 122.820 0.002 0.000 1.968 553 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 553 A C 2.348 179.941 177.584 0.015 0.000 1.169 553 A CA 1.297 53.340 52.037 0.009 0.000 0.638 553 A CB -0.390 18.615 19.000 0.008 0.000 0.812 553 A HN 0.504 nan 8.150 nan 0.000 0.446 554 R N -1.064 119.444 120.500 0.013 0.000 2.115 554 R HA -0.111 4.228 4.340 -0.000 0.000 0.226 554 R C 2.405 178.717 176.300 0.020 0.000 1.100 554 R CA 1.342 57.452 56.100 0.016 0.000 0.980 554 R CB -0.209 30.098 30.300 0.011 0.000 0.875 554 R HN 0.605 nan 8.270 nan 0.000 0.445 555 Q N 1.532 121.341 119.800 0.015 0.000 1.967 555 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 555 Q C 1.906 177.921 176.000 0.025 0.000 0.985 555 Q CA 1.785 57.598 55.803 0.016 0.000 0.839 555 Q CB -0.143 28.600 28.738 0.009 0.000 0.906 555 Q HN 0.141 nan 8.270 nan 0.000 0.423 556 R N -0.313 120.199 120.500 0.021 0.000 2.119 556 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 556 R C 2.296 178.621 176.300 0.042 0.000 1.146 556 R CA 1.493 57.607 56.100 0.023 0.000 0.962 556 R CB -0.760 29.549 30.300 0.015 0.000 0.863 556 R HN 0.297 nan 8.270 nan 0.000 0.442 557 L N 1.177 122.436 121.223 0.059 0.000 2.083 557 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 557 L C 2.187 179.169 176.870 0.187 0.000 1.083 557 L CA 1.707 56.617 54.840 0.116 0.000 0.752 557 L CB -0.222 41.900 42.059 0.104 0.000 0.899 557 L HN 0.020 nan 8.230 nan 0.000 0.433 558 R N -0.709 119.857 120.500 0.109 0.000 2.066 558 R HA -0.157 4.182 4.340 -0.000 0.000 0.232 558 R C 2.242 178.608 176.300 0.109 0.000 1.131 558 R CA 1.460 57.624 56.100 0.106 0.000 0.955 558 R CB -0.369 29.958 30.300 0.045 0.000 0.851 558 R HN 0.449 nan 8.270 nan 0.000 0.432 559 E N 0.601 120.840 120.200 0.064 0.000 2.118 559 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 559 E C 1.192 177.809 176.600 0.028 0.000 0.992 559 E CA 1.487 57.910 56.400 0.039 0.000 0.804 559 E CB 0.125 29.839 29.700 0.023 0.000 0.741 559 E HN 0.229 nan 8.360 nan 0.000 0.458 560 D N -0.812 119.603 120.400 0.025 0.000 2.183 560 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 560 D C 1.718 177.953 176.300 -0.108 0.000 0.969 560 D CA 0.808 54.784 54.000 -0.040 0.000 0.842 560 D CB -0.168 40.597 40.800 -0.057 0.000 0.957 560 D HN 0.331 nan 8.370 nan 0.000 0.484 561 H N 0.244 119.314 119.070 -0.000 0.000 2.462 561 H HA -0.026 4.530 4.556 -0.000 0.000 0.292 561 H C 2.245 177.573 175.328 0.000 0.000 1.049 561 H CA 1.389 57.437 56.048 0.000 0.000 1.334 561 H CB 0.363 30.126 29.762 0.001 0.000 1.404 561 H HN 0.155 nan 8.280 nan 0.000 0.544 562 S N 0.366 116.117 115.700 0.085 0.000 2.395 562 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 562 S C 1.935 176.544 174.600 0.016 0.000 1.027 562 S CA 0.563 58.793 58.200 0.050 0.000 0.965 562 S CB -0.137 63.088 63.200 0.041 0.000 0.812 562 S HN 0.413 nan 8.310 nan 0.000 0.482 563 Q N 0.562 120.360 119.800 -0.003 0.000 2.079 563 Q HA 0.066 4.405 4.340 -0.000 0.000 0.200 563 Q C 2.274 178.259 176.000 -0.025 0.000 0.974 563 Q CA 1.086 56.880 55.803 -0.015 0.000 0.840 563 Q CB -0.358 28.366 28.738 -0.022 0.000 0.898 563 Q HN 0.422 nan 8.270 nan 0.000 0.430 564 L N 1.030 122.223 121.223 -0.050 0.000 2.083 564 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 564 L C 2.208 179.064 176.870 -0.023 0.000 1.083 564 L CA 1.884 56.689 54.840 -0.059 0.000 0.752 564 L CB -0.485 41.497 42.059 -0.129 0.000 0.899 564 L HN 0.275 nan 8.230 nan 0.000 0.433 565 Q N 0.230 120.029 119.800 -0.001 0.000 2.046 565 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 565 Q C 2.156 178.161 176.000 0.008 0.000 0.975 565 Q CA 2.366 58.179 55.803 0.017 0.000 0.836 565 Q CB -0.355 28.404 28.738 0.036 0.000 0.896 565 Q HN 0.522 nan 8.270 nan 0.000 0.428 566 A N -0.179 122.645 122.820 0.005 0.000 2.070 566 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 566 A C 1.945 179.528 177.584 -0.001 0.000 1.159 566 A CA 1.737 53.776 52.037 0.003 0.000 0.656 566 A CB -0.546 18.455 19.000 0.002 0.000 0.800 566 A HN 0.450 nan 8.150 nan 0.000 0.453 567 E N -0.591 119.605 120.200 -0.006 0.000 2.076 567 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 567 E C 1.817 178.413 176.600 -0.005 0.000 0.979 567 E CA 1.386 57.781 56.400 -0.008 0.000 0.807 567 E CB -0.720 28.971 29.700 -0.014 0.000 0.761 567 E HN 0.499 nan 8.360 nan 0.000 0.454 568 C N 1.011 120.309 119.300 -0.004 0.000 2.413 568 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 568 C C 2.395 177.386 174.990 0.001 0.000 1.248 568 C CA 1.175 60.193 59.018 -0.001 0.000 1.742 568 C CB -0.842 26.900 27.740 0.003 0.000 2.017 568 C HN 0.538 nan 8.230 nan 0.000 0.481 569 E N 0.056 120.258 120.200 0.002 0.000 2.047 569 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 569 E C 2.408 179.009 176.600 0.001 0.000 0.987 569 E CA 0.768 57.169 56.400 0.003 0.000 0.799 569 E CB -0.291 29.411 29.700 0.004 0.000 0.752 569 E HN 0.537 nan 8.360 nan 0.000 0.449 570 R N 0.873 121.373 120.500 0.000 0.000 2.094 570 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 570 R C 2.464 178.763 176.300 -0.001 0.000 1.137 570 R CA 1.425 57.525 56.100 -0.001 0.000 0.943 570 R CB -0.332 29.967 30.300 -0.002 0.000 0.850 570 R HN 0.147 nan 8.270 nan 0.000 0.433 571 L N 1.187 122.409 121.223 -0.002 0.000 2.056 571 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 571 L C 2.553 179.423 176.870 -0.001 0.000 1.078 571 L CA 1.790 56.629 54.840 -0.002 0.000 0.749 571 L CB -0.537 41.521 42.059 -0.003 0.000 0.901 571 L HN 0.147 nan 8.230 nan 0.000 0.433 572 R N -0.708 119.792 120.500 0.000 0.000 2.081 572 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 572 R C 2.159 178.460 176.300 0.001 0.000 1.131 572 R CA 1.485 57.586 56.100 0.001 0.000 0.960 572 R CB -0.786 29.515 30.300 0.002 0.000 0.856 572 R HN 0.527 nan 8.270 nan 0.000 0.436 573 G N 1.192 109.993 108.800 0.001 0.000 2.418 573 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 573 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 573 G C 1.307 176.207 174.900 0.000 0.000 1.158 573 G CA 0.646 45.747 45.100 0.001 0.000 0.771 573 G HN 0.316 nan 8.290 nan 0.000 0.545 574 L N 0.403 121.626 121.223 -0.000 0.000 2.046 574 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 574 L C 2.684 179.553 176.870 -0.000 0.000 1.077 574 L CA 1.325 56.165 54.840 -0.000 0.000 0.747 574 L CB -0.402 41.657 42.059 -0.001 0.000 0.896 574 L HN 0.189 nan 8.230 nan 0.000 0.432 575 L N -0.726 120.497 121.223 -0.000 0.000 1.961 575 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 575 L C 2.610 179.480 176.870 0.000 0.000 1.072 575 L CA 1.306 56.146 54.840 0.000 0.000 0.749 575 L CB -0.547 41.512 42.059 0.000 0.000 0.889 575 L HN 0.236 nan 8.230 nan 0.000 0.432 576 R N -0.257 120.243 120.500 0.001 0.000 2.377 576 R HA -0.079 4.260 4.340 -0.000 0.000 0.207 576 R C 1.533 177.834 176.300 0.001 0.000 1.075 576 R CA 0.976 57.077 56.100 0.001 0.000 1.035 576 R CB -0.191 30.109 30.300 0.001 0.000 0.857 576 R HN 0.386 nan 8.270 nan 0.000 0.475 577 A N -0.312 122.508 122.820 0.000 0.000 2.074 577 A HA 0.070 4.390 4.320 -0.000 0.000 0.200 577 A C 1.926 179.510 177.584 0.000 0.000 1.335 577 A CA -0.201 51.836 52.037 0.000 0.000 0.922 577 A CB 0.022 19.022 19.000 0.000 0.000 0.972 577 A HN 0.098 nan 8.150 nan 0.000 0.475 578 M N 0.469 120.069 119.600 0.000 0.000 2.065 578 M HA -0.175 4.304 4.480 -0.000 0.000 0.259 578 M C 1.730 178.030 176.300 0.000 0.000 1.069 578 M CA 2.123 57.423 55.300 -0.000 0.000 1.110 578 M CB -0.195 32.405 32.600 -0.000 0.000 1.328 578 M HN 0.500 nan 8.290 nan 0.000 0.405 579 E N -1.218 118.982 120.200 0.000 0.000 2.216 579 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 579 E C 2.110 178.710 176.600 0.000 0.000 0.988 579 E CA 0.460 56.861 56.400 0.000 0.000 0.834 579 E CB -0.134 29.567 29.700 0.000 0.000 0.772 579 E HN 0.424 nan 8.360 nan 0.000 0.479 580 R N 0.298 120.798 120.500 0.000 0.000 2.096 580 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 580 R C 1.363 177.663 176.300 0.000 0.000 1.127 580 R CA 1.455 57.555 56.100 0.000 0.000 0.968 580 R CB -0.050 30.250 30.300 0.000 0.000 0.861 580 R HN 0.106 nan 8.270 nan 0.000 0.440 581 G N -0.692 108.109 108.800 0.000 0.000 3.936 581 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 581 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 581 G C -0.007 174.893 174.900 0.000 0.000 1.121 581 G CA 0.072 45.172 45.100 0.000 0.000 0.899 581 G HN 0.467 nan 8.290 nan 0.000 0.542 582 G N 0.104 108.904 108.800 0.000 0.000 2.220 582 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 582 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 582 G C 0.530 175.430 174.900 -0.000 0.000 0.791 582 G CA 0.681 45.781 45.100 0.000 0.000 1.197 582 G HN 0.415 nan 8.290 nan 0.000 0.336 583 T N -0.781 113.773 114.554 -0.000 0.000 2.992 583 T HA 0.464 4.814 4.350 -0.000 0.000 0.255 583 T C 0.539 175.239 174.700 -0.000 0.000 0.938 583 T CA 1.118 63.218 62.100 -0.000 0.000 0.895 583 T CB 0.616 69.484 68.868 -0.000 0.000 1.221 583 T HN 1.095 nan 8.240 nan 0.000 0.512 584 V N 0.000 119.914 119.914 -0.000 0.000 2.409 584 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 584 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 584 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 584 V HN 0.000 nan 8.190 nan 0.000 0.556