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_H DATA FIRST_RESID 487 DATA SEQUENCE AEQSFLFSRE EADTLRLKVE ELEGERSRLE EEKRMLEAQL ERRALQGDYD DATA SEQUENCE QSRTKVLHMS LNPTSVARQR LREDHSQLQA ECERLRGLLR AME 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 487 A HA 0.000 nan 4.320 nan 0.000 0.244 487 A C 0.000 177.181 177.584 -0.672 0.000 1.274 487 A CA 0.000 51.860 52.037 -0.296 0.000 0.836 487 A CB 0.000 18.896 19.000 -0.174 0.000 0.831 488 E N 0.367 120.237 120.200 -0.550 0.000 2.452 488 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 488 E C 1.616 177.916 176.600 -0.500 0.000 1.022 488 E CA 0.288 56.248 56.400 -0.732 0.000 0.890 488 E CB 0.182 29.771 29.700 -0.185 0.000 0.918 488 E HN 0.493 nan 8.360 nan 0.000 0.496 489 Q N 0.233 119.849 119.800 -0.307 0.000 2.124 489 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 489 Q C 1.955 177.901 176.000 -0.089 0.000 0.977 489 Q CA 1.015 56.742 55.803 -0.128 0.000 0.850 489 Q CB -0.290 28.397 28.738 -0.084 0.000 0.901 489 Q HN 0.127 nan 8.270 nan 0.000 0.429 490 S N 0.677 116.236 115.700 -0.234 0.000 2.641 490 S HA -0.008 4.462 4.470 -0.000 0.000 0.239 490 S C 0.452 175.313 174.600 0.436 0.000 0.972 490 S CA 0.287 58.491 58.200 0.006 0.000 0.954 490 S CB -0.504 62.606 63.200 -0.149 0.000 0.767 490 S HN 0.266 nan 8.310 nan 0.000 0.539 491 F N 1.396 121.447 119.950 0.168 0.000 2.395 491 F HA 0.367 4.894 4.527 -0.000 0.000 0.347 491 F C 0.642 176.529 175.800 0.144 0.000 1.157 491 F CA -0.736 57.369 58.000 0.176 0.000 1.272 491 F CB 0.463 39.518 39.000 0.092 0.000 1.607 491 F HN 0.125 nan 8.300 nan 0.000 0.571 492 L N 0.922 122.402 121.223 0.428 0.000 3.039 492 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 492 L C -0.098 176.786 176.870 0.024 0.000 1.169 492 L CA 0.367 55.291 54.840 0.141 0.000 0.986 492 L CB 0.148 42.237 42.059 0.051 0.000 1.377 492 L HN 0.125 nan 8.230 nan 0.000 0.575 493 F N -0.819 119.201 119.950 0.117 0.000 2.753 493 F HA 0.309 4.836 4.527 0.000 0.000 0.314 493 F C 1.861 177.647 175.800 -0.024 0.000 1.215 493 F CA -0.090 57.935 58.000 0.042 0.000 1.243 493 F CB -0.287 38.739 39.000 0.043 0.000 1.400 493 F HN -0.141 nan 8.300 nan 0.000 0.548 494 S N 0.806 116.570 115.700 0.108 0.000 2.374 494 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 494 S C 2.507 177.118 174.600 0.019 0.000 1.037 494 S CA 1.783 60.009 58.200 0.043 0.000 1.024 494 S CB -0.113 63.105 63.200 0.030 0.000 0.861 494 S HN 0.642 nan 8.310 nan 0.000 0.456 495 R N 1.351 121.868 120.500 0.029 0.000 2.073 495 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 495 R C 1.718 178.027 176.300 0.015 0.000 1.134 495 R CA 1.787 57.897 56.100 0.017 0.000 0.952 495 R CB -0.671 29.640 30.300 0.018 0.000 0.850 495 R HN 0.254 nan 8.270 nan 0.000 0.433 496 E N 1.172 121.401 120.200 0.050 0.000 2.110 496 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 496 E C 1.908 178.467 176.600 -0.067 0.000 0.988 496 E CA 1.625 58.035 56.400 0.016 0.000 0.804 496 E CB -0.144 29.595 29.700 0.065 0.000 0.745 496 E HN 0.625 nan 8.360 nan 0.000 0.458 497 E N 0.406 120.539 120.200 -0.112 0.000 2.110 497 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 497 E C 1.928 178.444 176.600 -0.139 0.000 0.988 497 E CA 1.024 57.285 56.400 -0.231 0.000 0.804 497 E CB -0.093 29.400 29.700 -0.345 0.000 0.745 497 E HN 0.263 nan 8.360 nan 0.000 0.458 498 A N 1.286 124.060 122.820 -0.078 0.000 1.930 498 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 498 A C 1.814 179.371 177.584 -0.046 0.000 1.175 498 A CA 1.706 53.712 52.037 -0.051 0.000 0.627 498 A CB -0.436 18.547 19.000 -0.028 0.000 0.815 498 A HN 0.301 nan 8.150 nan 0.000 0.443 499 D N -0.466 119.908 120.400 -0.043 0.000 2.117 499 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 499 D C 1.935 178.208 176.300 -0.044 0.000 0.987 499 D CA 1.858 55.837 54.000 -0.035 0.000 0.829 499 D CB -0.629 40.155 40.800 -0.027 0.000 0.961 499 D HN 0.383 nan 8.370 nan 0.000 0.460 500 T N 1.397 115.912 114.554 -0.066 0.000 2.746 500 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 500 T C 2.243 176.908 174.700 -0.059 0.000 1.039 500 T CA 0.500 62.558 62.100 -0.070 0.000 1.142 500 T CB -0.234 68.570 68.868 -0.108 0.000 0.866 500 T HN 0.113 nan 8.240 nan 0.000 0.444 501 L N 0.337 121.520 121.223 -0.065 0.000 2.141 501 L HA -0.037 4.302 4.340 -0.000 0.000 0.209 501 L C 2.820 179.672 176.870 -0.031 0.000 1.094 501 L CA 1.095 55.906 54.840 -0.047 0.000 0.763 501 L CB -0.424 41.606 42.059 -0.048 0.000 0.908 501 L HN 0.162 nan 8.230 nan 0.000 0.437 502 R N 0.567 121.049 120.500 -0.031 0.000 2.070 502 R HA -0.150 4.189 4.340 -0.000 0.000 0.233 502 R C 2.353 178.642 176.300 -0.019 0.000 1.137 502 R CA 1.419 57.506 56.100 -0.022 0.000 0.945 502 R CB -0.225 30.063 30.300 -0.020 0.000 0.845 502 R HN 0.260 nan 8.270 nan 0.000 0.430 503 L N 0.641 121.851 121.223 -0.022 0.000 2.079 503 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 503 L C 2.419 179.279 176.870 -0.017 0.000 1.081 503 L CA 1.519 56.348 54.840 -0.019 0.000 0.752 503 L CB -0.379 41.667 42.059 -0.021 0.000 0.896 503 L HN 0.230 nan 8.230 nan 0.000 0.433 504 K N -0.467 119.921 120.400 -0.020 0.000 2.148 504 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 504 K C 2.053 178.646 176.600 -0.012 0.000 1.050 504 K CA 0.842 57.120 56.287 -0.015 0.000 0.942 504 K CB -0.038 32.451 32.500 -0.017 0.000 0.724 504 K HN 0.115 nan 8.250 nan 0.000 0.446 505 V N 1.799 121.706 119.914 -0.012 0.000 2.307 505 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 505 V C 1.963 178.053 176.094 -0.008 0.000 1.045 505 V CA 1.742 64.037 62.300 -0.009 0.000 1.024 505 V CB -0.367 31.451 31.823 -0.009 0.000 0.651 505 V HN 0.334 nan 8.190 nan 0.000 0.449 506 E N 0.007 120.202 120.200 -0.009 0.000 2.038 506 E HA -0.273 4.076 4.350 -0.000 0.000 0.195 506 E C 2.221 178.818 176.600 -0.007 0.000 1.000 506 E CA 1.714 58.110 56.400 -0.007 0.000 0.803 506 E CB -0.206 29.489 29.700 -0.008 0.000 0.750 506 E HN 0.694 nan 8.360 nan 0.000 0.448 507 E N 0.755 120.951 120.200 -0.007 0.000 2.085 507 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 507 E C 2.236 178.833 176.600 -0.005 0.000 0.994 507 E CA 0.795 57.192 56.400 -0.006 0.000 0.801 507 E CB -0.143 29.552 29.700 -0.007 0.000 0.743 507 E HN 0.236 nan 8.360 nan 0.000 0.453 508 L N 0.936 122.156 121.223 -0.005 0.000 2.191 508 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 508 L C 2.241 179.109 176.870 -0.003 0.000 1.103 508 L CA 0.989 55.827 54.840 -0.004 0.000 0.769 508 L CB -0.224 41.833 42.059 -0.003 0.000 0.908 508 L HN 0.161 nan 8.230 nan 0.000 0.438 509 E N -0.331 119.867 120.200 -0.004 0.000 2.076 509 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 509 E C 2.223 178.821 176.600 -0.003 0.000 0.979 509 E CA 0.871 57.269 56.400 -0.003 0.000 0.807 509 E CB -0.215 29.483 29.700 -0.004 0.000 0.761 509 E HN 0.518 nan 8.360 nan 0.000 0.454 510 G N 1.687 110.485 108.800 -0.003 0.000 2.459 510 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 510 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 510 G C 1.288 176.186 174.900 -0.003 0.000 1.183 510 G CA 0.802 45.900 45.100 -0.003 0.000 0.776 510 G HN 0.209 nan 8.290 nan 0.000 0.552 511 E N -0.025 120.173 120.200 -0.003 0.000 2.130 511 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 511 E C 2.482 179.080 176.600 -0.002 0.000 0.998 511 E CA 0.815 57.214 56.400 -0.003 0.000 0.806 511 E CB -0.173 29.525 29.700 -0.003 0.000 0.738 511 E HN 0.410 nan 8.360 nan 0.000 0.459 512 R N 1.167 121.666 120.500 -0.002 0.000 2.073 512 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 512 R C 2.531 178.830 176.300 -0.002 0.000 1.134 512 R CA 1.942 58.041 56.100 -0.002 0.000 0.952 512 R CB -0.222 30.078 30.300 -0.002 0.000 0.850 512 R HN 0.210 nan 8.270 nan 0.000 0.433 513 S N 0.363 116.062 115.700 -0.002 0.000 2.368 513 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 513 S C 2.149 176.748 174.600 -0.002 0.000 1.029 513 S CA 1.097 59.296 58.200 -0.002 0.000 0.988 513 S CB -0.506 62.693 63.200 -0.002 0.000 0.838 513 S HN 0.424 nan 8.310 nan 0.000 0.462 514 R N 0.943 121.442 120.500 -0.002 0.000 2.105 514 R HA 0.027 4.367 4.340 -0.000 0.000 0.239 514 R C 2.335 178.634 176.300 -0.002 0.000 1.135 514 R CA 1.505 57.603 56.100 -0.002 0.000 0.967 514 R CB -0.474 29.824 30.300 -0.003 0.000 0.861 514 R HN 0.490 nan 8.270 nan 0.000 0.442 515 L N 0.311 121.533 121.223 -0.002 0.000 2.093 515 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 515 L C 2.245 179.114 176.870 -0.002 0.000 1.085 515 L CA 1.436 56.275 54.840 -0.002 0.000 0.755 515 L CB -0.380 41.678 42.059 -0.002 0.000 0.904 515 L HN 0.297 nan 8.230 nan 0.000 0.435 516 E N 0.270 120.469 120.200 -0.002 0.000 2.077 516 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 516 E C 2.013 178.612 176.600 -0.002 0.000 0.989 516 E CA 1.600 57.999 56.400 -0.002 0.000 0.800 516 E CB -0.062 29.637 29.700 -0.001 0.000 0.746 516 E HN 0.644 nan 8.360 nan 0.000 0.452 517 E N 1.271 121.469 120.200 -0.002 0.000 2.107 517 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 517 E C 1.772 178.371 176.600 -0.002 0.000 0.982 517 E CA 0.863 57.262 56.400 -0.002 0.000 0.809 517 E CB -0.268 29.431 29.700 -0.002 0.000 0.756 517 E HN 0.276 nan 8.360 nan 0.000 0.459 518 E N 1.432 121.630 120.200 -0.003 0.000 2.118 518 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 518 E C 2.023 178.621 176.600 -0.003 0.000 0.992 518 E CA 1.166 57.564 56.400 -0.003 0.000 0.804 518 E CB -0.062 29.636 29.700 -0.003 0.000 0.741 518 E HN 0.279 nan 8.360 nan 0.000 0.458 519 K N 0.572 120.970 120.400 -0.003 0.000 2.097 519 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 519 K C 2.208 178.807 176.600 -0.002 0.000 1.049 519 K CA 0.946 57.231 56.287 -0.002 0.000 0.933 519 K CB -0.035 32.464 32.500 -0.002 0.000 0.717 519 K HN 0.018 nan 8.250 nan 0.000 0.442 520 R N 0.188 120.687 120.500 -0.002 0.000 2.070 520 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 520 R C 2.393 178.692 176.300 -0.002 0.000 1.138 520 R CA 1.370 57.469 56.100 -0.001 0.000 0.936 520 R CB -0.253 30.046 30.300 -0.001 0.000 0.839 520 R HN 0.107 nan 8.270 nan 0.000 0.429 521 M N 0.809 120.408 119.600 -0.002 0.000 2.088 521 M HA -0.209 4.271 4.480 -0.000 0.000 0.256 521 M C 2.367 178.665 176.300 -0.004 0.000 1.071 521 M CA 1.765 57.063 55.300 -0.003 0.000 1.097 521 M CB -0.890 31.708 32.600 -0.003 0.000 1.315 521 M HN 0.200 nan 8.290 nan 0.000 0.406 522 L N -0.825 120.395 121.223 -0.004 0.000 2.042 522 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 522 L C 2.323 179.190 176.870 -0.004 0.000 1.076 522 L CA 1.329 56.166 54.840 -0.005 0.000 0.749 522 L CB -0.673 41.382 42.059 -0.006 0.000 0.893 522 L HN 0.388 nan 8.230 nan 0.000 0.432 523 E N 0.159 120.357 120.200 -0.003 0.000 2.017 523 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 523 E C 2.332 178.932 176.600 -0.001 0.000 0.997 523 E CA 1.172 57.571 56.400 -0.001 0.000 0.804 523 E CB -0.218 29.482 29.700 -0.001 0.000 0.757 523 E HN 0.479 nan 8.360 nan 0.000 0.448 524 A N 1.453 124.273 122.820 -0.001 0.000 1.859 524 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 524 A C 2.120 179.704 177.584 -0.000 0.000 1.198 524 A CA 1.955 53.992 52.037 -0.000 0.000 0.629 524 A CB -0.796 18.203 19.000 -0.000 0.000 0.830 524 A HN 0.218 nan 8.150 nan 0.000 0.446 525 Q N -0.583 119.216 119.800 -0.002 0.000 2.045 525 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 525 Q C 2.217 178.215 176.000 -0.003 0.000 0.991 525 Q CA 1.773 57.574 55.803 -0.003 0.000 0.851 525 Q CB -0.424 28.310 28.738 -0.006 0.000 0.911 525 Q HN 0.700 nan 8.270 nan 0.000 0.418 526 L N 0.313 121.534 121.223 -0.004 0.000 1.989 526 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 526 L C 2.233 179.104 176.870 0.003 0.000 1.071 526 L CA 1.277 56.115 54.840 -0.003 0.000 0.749 526 L CB -0.317 41.740 42.059 -0.004 0.000 0.890 526 L HN 0.189 nan 8.230 nan 0.000 0.431 527 E N -0.528 119.674 120.200 0.004 0.000 2.216 527 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 527 E C 2.072 178.677 176.600 0.009 0.000 0.988 527 E CA 0.507 56.912 56.400 0.008 0.000 0.834 527 E CB -0.124 29.580 29.700 0.006 0.000 0.772 527 E HN 0.226 nan 8.360 nan 0.000 0.479 528 R N 0.315 120.818 120.500 0.006 0.000 2.307 528 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 528 R C 1.404 177.709 176.300 0.008 0.000 1.000 528 R CA 0.691 56.795 56.100 0.006 0.000 1.023 528 R CB 0.180 30.482 30.300 0.004 0.000 0.908 528 R HN 0.012 nan 8.270 nan 0.000 0.473 529 R N -1.303 119.203 120.500 0.009 0.000 2.221 529 R HA 0.241 4.581 4.340 -0.000 0.000 0.195 529 R C 2.039 178.353 176.300 0.024 0.000 0.956 529 R CA 0.629 56.737 56.100 0.012 0.000 1.064 529 R CB 0.203 30.505 30.300 0.004 0.000 1.049 529 R HN 0.118 nan 8.270 nan 0.000 0.534 530 A N 1.425 124.260 122.820 0.025 0.000 2.019 530 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 530 A C 1.998 179.605 177.584 0.039 0.000 1.164 530 A CA 1.137 53.197 52.037 0.039 0.000 0.644 530 A CB -0.416 18.604 19.000 0.032 0.000 0.805 530 A HN 0.146 nan 8.150 nan 0.000 0.449 531 L N -1.178 120.061 121.223 0.026 0.000 2.179 531 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 531 L C 2.290 179.174 176.870 0.023 0.000 1.096 531 L CA 0.836 55.689 54.840 0.021 0.000 0.779 531 L CB -0.447 41.620 42.059 0.015 0.000 0.922 531 L HN 0.466 nan 8.230 nan 0.000 0.443 532 Q N 0.013 119.828 119.800 0.025 0.000 2.482 532 Q HA 0.056 4.396 4.340 -0.000 0.000 0.209 532 Q C 1.325 177.348 176.000 0.038 0.000 0.961 532 Q CA 0.611 56.429 55.803 0.026 0.000 0.945 532 Q CB 0.357 29.108 28.738 0.021 0.000 1.012 532 Q HN 0.621 nan 8.270 nan 0.000 0.515 533 G N 1.131 109.962 108.800 0.052 0.000 2.211 533 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.201 533 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.201 533 G C -0.129 174.872 174.900 0.167 0.000 0.997 533 G CA -0.089 45.058 45.100 0.077 0.000 0.652 533 G HN 0.410 nan 8.290 nan 0.000 0.500 534 D N 0.351 120.833 120.400 0.136 0.000 2.362 534 D HA 0.545 5.185 4.640 -0.000 0.000 0.238 534 D C 0.406 176.862 176.300 0.260 0.000 1.212 534 D CA 0.925 55.015 54.000 0.150 0.000 0.902 534 D CB 0.174 40.992 40.800 0.032 0.000 1.180 534 D HN 0.804 nan 8.370 nan 0.000 0.445 535 Y N -1.546 118.749 120.300 -0.009 0.000 2.750 535 Y HA 0.323 4.873 4.550 -0.000 0.000 0.335 535 Y C -1.476 174.419 175.900 -0.008 0.000 1.252 535 Y CA -1.341 56.754 58.100 -0.008 0.000 1.064 535 Y CB 0.806 39.261 38.460 -0.010 0.000 1.321 535 Y HN 0.150 nan 8.280 nan 0.000 0.451 536 D N 1.688 122.150 120.400 0.103 0.000 2.317 536 D HA 0.126 4.766 4.640 -0.000 0.000 0.234 536 D C 0.464 176.804 176.300 0.067 0.000 1.112 536 D CA -0.156 53.850 54.000 0.010 0.000 0.840 536 D CB 1.575 42.399 40.800 0.041 0.000 1.078 536 D HN 0.677 nan 8.370 nan 0.000 0.486 537 Q N 2.052 121.821 119.800 -0.052 0.000 2.181 537 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 537 Q C 1.609 177.646 176.000 0.061 0.000 0.980 537 Q CA 0.930 56.745 55.803 0.020 0.000 0.862 537 Q CB -0.435 28.276 28.738 -0.045 0.000 0.905 537 Q HN 0.433 nan 8.270 nan 0.000 0.429 538 S N -0.363 115.357 115.700 0.032 0.000 2.489 538 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 538 S C 1.606 176.231 174.600 0.042 0.000 0.995 538 S CA 0.237 58.455 58.200 0.031 0.000 0.934 538 S CB 0.255 63.463 63.200 0.014 0.000 0.771 538 S HN 0.169 nan 8.310 nan 0.000 0.522 539 R N 0.141 120.678 120.500 0.062 0.000 2.225 539 R HA 0.287 4.627 4.340 -0.000 0.000 0.194 539 R C 0.172 176.517 176.300 0.075 0.000 0.949 539 R CA 0.624 56.760 56.100 0.059 0.000 1.088 539 R CB -0.391 29.941 30.300 0.053 0.000 1.106 539 R HN 0.277 nan 8.270 nan 0.000 0.566 540 T N 1.305 115.944 114.554 0.142 0.000 2.888 540 T HA 0.438 4.788 4.350 -0.000 0.000 0.284 540 T C -0.483 174.293 174.700 0.126 0.000 1.017 540 T CA -0.558 61.614 62.100 0.120 0.000 1.022 540 T CB 2.719 71.674 68.868 0.146 0.000 1.013 540 T HN -0.122 nan 8.240 nan 0.000 0.465 541 K N 1.744 122.117 120.400 -0.045 0.000 2.468 541 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 541 K C -1.783 174.700 176.600 -0.195 0.000 0.932 541 K CA -0.688 55.565 56.287 -0.056 0.000 0.794 541 K CB 1.940 34.437 32.500 -0.006 0.000 1.241 541 K HN 0.394 nan 8.250 nan 0.000 0.428 542 V N 5.723 125.502 119.914 -0.226 0.000 2.370 542 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 542 V C -0.111 175.903 176.094 -0.133 0.000 1.023 542 V CA -0.713 61.445 62.300 -0.237 0.000 0.857 542 V CB 1.008 32.645 31.823 -0.310 0.000 0.985 542 V HN 0.641 nan 8.190 nan 0.000 0.443 543 L N 5.316 126.489 121.223 -0.083 0.000 2.303 543 L HA 0.841 5.181 4.340 -0.000 0.000 0.266 543 L C -0.177 176.742 176.870 0.083 0.000 1.011 543 L CA -0.693 54.143 54.840 -0.006 0.000 0.818 543 L CB 2.163 44.230 42.059 0.013 0.000 1.326 543 L HN 0.977 nan 8.230 nan 0.000 0.435 544 H N -1.186 117.868 119.070 -0.027 0.000 2.863 544 H HA 0.423 4.979 4.556 -0.000 0.000 0.274 544 H C -1.524 173.794 175.328 -0.016 0.000 1.457 544 H CA -1.218 54.817 56.048 -0.022 0.000 1.151 544 H CB 1.210 30.959 29.762 -0.022 0.000 1.844 544 H HN 0.283 nan 8.280 nan 0.000 0.562 545 M N 2.127 121.570 119.600 -0.262 0.000 2.120 545 M HA 0.157 4.637 4.480 -0.000 0.000 0.354 545 M C 0.782 176.759 176.300 -0.538 0.000 1.287 545 M CA -0.106 55.017 55.300 -0.296 0.000 1.103 545 M CB 1.121 33.614 32.600 -0.178 0.000 1.623 545 M HN 0.744 nan 8.290 nan 0.000 0.471 546 S N 3.471 118.993 115.700 -0.296 0.000 2.387 546 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 546 S C 0.865 175.355 174.600 -0.183 0.000 1.035 546 S CA 0.994 59.071 58.200 -0.205 0.000 1.014 546 S CB -0.451 62.709 63.200 -0.065 0.000 0.836 546 S HN 0.728 nan 8.310 nan 0.000 0.466 547 L N 2.000 123.131 121.223 -0.153 0.000 2.262 547 L HA 0.719 5.059 4.340 -0.000 0.000 0.288 547 L C -0.655 176.141 176.870 -0.123 0.000 1.035 547 L CA -0.866 53.910 54.840 -0.106 0.000 0.820 547 L CB 0.369 42.386 42.059 -0.069 0.000 1.204 547 L HN 0.105 nan 8.230 nan 0.000 0.424 548 N N 1.877 120.512 118.700 -0.109 0.000 2.708 548 N HA 0.593 5.333 4.740 -0.000 0.000 0.257 548 N C -2.666 172.813 175.510 -0.051 0.000 1.373 548 N CA -1.734 51.261 53.050 -0.090 0.000 0.843 548 N CB 1.557 39.967 38.487 -0.129 0.000 1.503 548 N HN 0.035 nan 8.380 nan 0.000 0.504 549 P HA -0.244 nan 4.420 nan 0.000 0.216 549 P C 0.925 178.215 177.300 -0.017 0.000 1.167 549 P CA 2.518 65.606 63.100 -0.021 0.000 0.933 549 P CB -0.160 31.532 31.700 -0.014 0.000 0.793 550 T N -0.983 113.566 114.554 -0.009 0.000 2.699 550 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 550 T C 2.005 176.701 174.700 -0.007 0.000 1.036 550 T CA 1.944 64.044 62.100 -0.001 0.000 1.147 550 T CB -1.080 67.798 68.868 0.016 0.000 0.862 550 T HN 0.166 nan 8.240 nan 0.000 0.446 551 S N 0.333 116.025 115.700 -0.013 0.000 2.353 551 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 551 S C 2.176 176.763 174.600 -0.022 0.000 1.035 551 S CA 1.601 59.791 58.200 -0.018 0.000 1.025 551 S CB -0.577 62.600 63.200 -0.039 0.000 0.902 551 S HN 0.318 nan 8.310 nan 0.000 0.440 552 V N 2.385 122.284 119.914 -0.026 0.000 2.295 552 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 552 V C 2.927 179.008 176.094 -0.023 0.000 1.049 552 V CA 1.827 64.113 62.300 -0.024 0.000 1.024 552 V CB -1.531 30.278 31.823 -0.023 0.000 0.648 552 V HN 0.631 nan 8.190 nan 0.000 0.447 553 A N -0.335 122.473 122.820 -0.021 0.000 1.978 553 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 553 A C 2.390 179.955 177.584 -0.032 0.000 1.170 553 A CA 1.961 53.985 52.037 -0.022 0.000 0.636 553 A CB -0.548 18.442 19.000 -0.016 0.000 0.810 553 A HN 0.509 nan 8.150 nan 0.000 0.448 554 R N -0.825 119.657 120.500 -0.030 0.000 2.115 554 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 554 R C 2.411 178.682 176.300 -0.049 0.000 1.100 554 R CA 1.436 57.512 56.100 -0.040 0.000 0.980 554 R CB -0.172 30.113 30.300 -0.026 0.000 0.875 554 R HN 0.718 nan 8.270 nan 0.000 0.445 555 Q N 0.386 120.164 119.800 -0.037 0.000 2.083 555 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 555 Q C 0.427 176.403 176.000 -0.040 0.000 0.969 555 Q CA 0.946 56.728 55.803 -0.034 0.000 0.838 555 Q CB 0.099 28.823 28.738 -0.024 0.000 0.900 555 Q HN 0.301 nan 8.270 nan 0.000 0.436 556 R N 0.919 121.397 120.500 -0.035 0.000 4.071 556 R HA 0.237 4.577 4.340 -0.000 0.000 0.220 556 R C 0.605 176.875 176.300 -0.049 0.000 1.614 556 R CA 0.095 56.177 56.100 -0.031 0.000 1.505 556 R CB 0.194 30.485 30.300 -0.015 0.000 1.384 556 R HN 0.239 nan 8.270 nan 0.000 0.758 557 L N -0.251 120.913 121.223 -0.098 0.000 2.186 557 L HA 0.179 4.518 4.340 -0.000 0.000 0.182 557 L C 1.845 178.522 176.870 -0.321 0.000 1.190 557 L CA -0.124 54.586 54.840 -0.216 0.000 1.051 557 L CB 0.265 42.185 42.059 -0.231 0.000 2.162 557 L HN 0.190 nan 8.230 nan 0.000 0.494 558 R N 0.862 121.242 120.500 -0.200 0.000 2.097 558 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 558 R C 1.839 178.113 176.300 -0.043 0.000 1.135 558 R CA 2.406 58.432 56.100 -0.122 0.000 0.934 558 R CB -0.548 29.713 30.300 -0.066 0.000 0.846 558 R HN 0.496 nan 8.270 nan 0.000 0.431 559 E N 0.666 120.850 120.200 -0.026 0.000 2.038 559 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 559 E C 1.781 178.404 176.600 0.039 0.000 1.000 559 E CA 1.699 58.103 56.400 0.006 0.000 0.803 559 E CB -0.197 29.503 29.700 0.000 0.000 0.750 559 E HN 0.309 nan 8.360 nan 0.000 0.448 560 D N 0.017 120.445 120.400 0.048 0.000 2.116 560 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 560 D C 1.675 178.091 176.300 0.192 0.000 0.998 560 D CA 1.225 55.291 54.000 0.109 0.000 0.836 560 D CB -0.324 40.557 40.800 0.134 0.000 0.951 560 D HN 0.378 nan 8.370 nan 0.000 0.449 561 H N -0.822 118.249 119.070 0.001 0.000 2.545 561 H HA 0.069 4.625 4.556 -0.000 0.000 0.282 561 H C 1.680 177.009 175.328 0.001 0.000 1.020 561 H CA 0.520 56.569 56.048 0.001 0.000 1.243 561 H CB 0.390 30.153 29.762 0.002 0.000 1.377 561 H HN 0.046 nan 8.280 nan 0.000 0.581 562 S N 0.170 115.944 115.700 0.123 0.000 2.404 562 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 562 S C 2.016 176.642 174.600 0.044 0.000 1.040 562 S CA 0.331 58.570 58.200 0.065 0.000 0.957 562 S CB 0.200 63.426 63.200 0.044 0.000 0.826 562 S HN 0.444 nan 8.310 nan 0.000 0.491 563 Q N 1.015 120.842 119.800 0.045 0.000 2.050 563 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 563 Q C 2.229 178.243 176.000 0.023 0.000 0.980 563 Q CA 1.084 56.905 55.803 0.030 0.000 0.840 563 Q CB -0.342 28.414 28.738 0.030 0.000 0.898 563 Q HN 0.410 nan 8.270 nan 0.000 0.424 564 L N 0.709 121.948 121.223 0.027 0.000 1.989 564 L HA -0.308 4.032 4.340 -0.000 0.000 0.211 564 L C 2.670 179.539 176.870 -0.003 0.000 1.071 564 L CA 1.674 56.517 54.840 0.004 0.000 0.749 564 L CB -0.287 41.762 42.059 -0.017 0.000 0.890 564 L HN 0.382 nan 8.230 nan 0.000 0.431 565 Q N -0.638 119.164 119.800 0.003 0.000 2.096 565 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 565 Q C 2.114 178.116 176.000 0.004 0.000 0.982 565 Q CA 1.975 57.778 55.803 0.001 0.000 0.850 565 Q CB -0.122 28.623 28.738 0.011 0.000 0.901 565 Q HN 0.675 nan 8.270 nan 0.000 0.422 566 A N 0.862 123.688 122.820 0.009 0.000 1.858 566 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 566 A C 1.809 179.396 177.584 0.004 0.000 1.190 566 A CA 1.696 53.738 52.037 0.007 0.000 0.617 566 A CB -0.659 18.347 19.000 0.010 0.000 0.827 566 A HN 0.523 nan 8.150 nan 0.000 0.443 567 E N -0.835 119.368 120.200 0.004 0.000 2.118 567 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 567 E C 2.066 178.665 176.600 -0.001 0.000 0.992 567 E CA 1.262 57.663 56.400 0.002 0.000 0.804 567 E CB -0.404 29.298 29.700 0.002 0.000 0.741 567 E HN 0.688 nan 8.360 nan 0.000 0.458 568 C N 0.621 119.919 119.300 -0.004 0.000 2.429 568 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 568 C C 2.631 177.618 174.990 -0.004 0.000 1.262 568 C CA 0.895 59.910 59.018 -0.006 0.000 1.733 568 C CB -0.624 27.110 27.740 -0.010 0.000 2.010 568 C HN 0.468 nan 8.230 nan 0.000 0.483 569 E N 1.161 121.360 120.200 -0.002 0.000 2.072 569 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 569 E C 2.308 178.908 176.600 -0.000 0.000 0.985 569 E CA 1.247 57.647 56.400 -0.001 0.000 0.801 569 E CB -0.427 29.273 29.700 0.001 0.000 0.750 569 E HN 0.511 nan 8.360 nan 0.000 0.452 570 R N -0.224 120.276 120.500 0.000 0.000 2.088 570 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 570 R C 2.353 178.653 176.300 -0.000 0.000 1.136 570 R CA 1.783 57.884 56.100 0.001 0.000 0.926 570 R CB -0.743 29.558 30.300 0.001 0.000 0.837 570 R HN 0.344 nan 8.270 nan 0.000 0.429 571 L N 1.767 122.989 121.223 -0.001 0.000 2.043 571 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 571 L C 2.515 179.384 176.870 -0.002 0.000 1.075 571 L CA 1.925 56.764 54.840 -0.001 0.000 0.752 571 L CB -0.800 41.258 42.059 -0.002 0.000 0.891 571 L HN 0.229 nan 8.230 nan 0.000 0.432 572 R N -0.656 119.843 120.500 -0.002 0.000 2.083 572 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 572 R C 2.159 178.458 176.300 -0.001 0.000 1.137 572 R CA 1.602 57.701 56.100 -0.002 0.000 0.951 572 R CB -0.867 29.432 30.300 -0.002 0.000 0.851 572 R HN 0.564 nan 8.270 nan 0.000 0.434 573 G N 1.416 110.215 108.800 -0.001 0.000 2.480 573 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 573 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 573 G C 1.580 176.479 174.900 -0.000 0.000 1.200 573 G CA 0.937 46.037 45.100 -0.000 0.000 0.782 573 G HN 0.254 nan 8.290 nan 0.000 0.554 574 L N -0.028 121.194 121.223 -0.000 0.000 1.990 574 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 574 L C 2.998 179.868 176.870 -0.001 0.000 1.072 574 L CA 0.988 55.828 54.840 -0.000 0.000 0.755 574 L CB -0.620 41.439 42.059 -0.000 0.000 0.889 574 L HN 0.188 nan 8.230 nan 0.000 0.432 575 L N -0.693 120.529 121.223 -0.001 0.000 2.079 575 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 575 L C 2.826 179.695 176.870 -0.001 0.000 1.081 575 L CA 0.933 55.772 54.840 -0.001 0.000 0.752 575 L CB -0.421 41.637 42.059 -0.002 0.000 0.896 575 L HN 0.227 nan 8.230 nan 0.000 0.433 576 R N 0.452 120.951 120.500 -0.001 0.000 2.075 576 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 576 R C 2.224 178.524 176.300 -0.001 0.000 1.126 576 R CA 1.487 57.587 56.100 -0.001 0.000 0.963 576 R CB -0.697 29.602 30.300 -0.001 0.000 0.858 576 R HN 0.305 nan 8.270 nan 0.000 0.435 577 A N 1.594 124.414 122.820 -0.000 0.000 1.852 577 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 577 A C 1.209 178.793 177.584 -0.000 0.000 1.215 577 A CA 1.873 53.910 52.037 -0.000 0.000 0.641 577 A CB -0.933 18.067 19.000 -0.000 0.000 0.838 577 A HN 0.518 nan 8.150 nan 0.000 0.450 578 M N 0.882 120.482 119.600 -0.000 0.000 2.922 578 M HA 0.264 4.744 4.480 -0.000 0.000 0.294 578 M C 0.176 176.476 176.300 -0.001 0.000 1.556 578 M CA 0.125 55.425 55.300 -0.000 0.000 1.568 578 M CB -0.713 31.887 32.600 -0.001 0.000 1.462 578 M HN 0.521 nan 8.290 nan 0.000 0.489 579 E N 0.000 120.200 120.200 -0.001 0.000 2.725 579 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 579 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 579 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 579 E HN 0.000 nan 8.360 nan 0.000 0.440