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 3m6m_1_D DATA FIRST_RESID 462 DATA SEQUENCE MRMLVADDHE ANRMVLQRLL EKXXHKVLCV NGAEQVLDAM AEEDYDAVIV DATA SEQUENCE DLHMPGMNGL DMLKQLRVMQ ASGMRYTPVV VLSADVTPEA IRACEQAGAR DATA SEQUENCE AFLAKPVVAA KLLDTLADLA 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 462 M HA 0.000 nan 4.480 nan 0.000 0.227 462 M C 0.000 176.361 176.300 0.101 0.000 1.140 462 M CA 0.000 55.372 55.300 0.119 0.000 0.988 462 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 463 R N 2.090 122.632 120.500 0.069 0.000 2.207 463 R HA 0.624 4.963 4.340 -0.000 0.000 0.334 463 R C -1.222 175.186 176.300 0.180 0.000 1.013 463 R CA -0.232 55.939 56.100 0.118 0.000 0.858 463 R CB 0.827 31.161 30.300 0.057 0.000 1.094 463 R HN 0.501 nan 8.270 nan 0.000 0.457 464 M N 4.747 124.440 119.600 0.155 0.000 2.364 464 M HA 0.339 4.819 4.480 -0.000 0.000 0.334 464 M C -1.152 175.123 176.300 -0.043 0.000 1.107 464 M CA -1.149 54.177 55.300 0.043 0.000 0.988 464 M CB 1.568 34.157 32.600 -0.018 0.000 1.673 464 M HN 0.378 nan 8.290 nan 0.000 0.441 465 L N 4.090 125.175 121.223 -0.231 0.000 2.349 465 L HA 0.697 5.037 4.340 -0.000 0.000 0.278 465 L C -1.266 175.456 176.870 -0.246 0.000 0.996 465 L CA -0.494 54.090 54.840 -0.427 0.000 0.825 465 L CB 1.674 43.201 42.059 -0.887 0.000 1.243 465 L HN 0.469 nan 8.230 nan 0.000 0.412 466 V N 4.179 123.982 119.914 -0.184 0.000 2.540 466 V HA 0.902 5.021 4.120 -0.000 0.000 0.302 466 V C -0.173 175.854 176.094 -0.112 0.000 1.035 466 V CA -0.492 61.733 62.300 -0.124 0.000 0.873 466 V CB 1.524 33.299 31.823 -0.080 0.000 0.992 466 V HN 0.929 nan 8.190 nan 0.000 0.428 467 A N 3.342 126.102 122.820 -0.100 0.000 2.335 467 A HA 0.813 5.133 4.320 -0.000 0.000 0.304 467 A C -1.016 176.532 177.584 -0.060 0.000 1.118 467 A CA -0.382 51.606 52.037 -0.082 0.000 0.757 467 A CB 1.100 20.046 19.000 -0.089 0.000 1.188 467 A HN 0.791 nan 8.150 nan 0.000 0.460 468 D N 1.767 122.143 120.400 -0.041 0.000 2.886 468 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 468 D C -0.445 175.843 176.300 -0.020 0.000 1.256 468 D CA -0.199 53.792 54.000 -0.015 0.000 0.844 468 D CB 1.811 42.616 40.800 0.008 0.000 1.669 468 D HN 0.564 nan 8.370 nan 0.000 0.513 469 D N 1.255 121.635 120.400 -0.034 0.000 2.317 469 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 469 D C -0.001 176.161 176.300 -0.230 0.000 0.966 469 D CA 0.669 54.590 54.000 -0.132 0.000 0.876 469 D CB 0.036 40.732 40.800 -0.174 0.000 0.927 469 D HN 0.363 nan 8.370 nan 0.000 0.519 470 H N 0.374 119.439 119.070 -0.009 0.000 2.458 470 H HA 0.194 4.750 4.556 0.000 0.000 0.330 470 H C 1.049 176.371 175.328 -0.010 0.000 1.111 470 H CA -0.449 55.595 56.048 -0.007 0.000 1.245 470 H CB 2.289 32.048 29.762 -0.005 0.000 1.456 470 H HN -0.090 nan 8.280 nan 0.000 0.488 471 E N 2.869 123.129 120.200 0.101 0.000 2.077 471 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 471 E C 1.920 178.550 176.600 0.049 0.000 0.989 471 E CA 1.193 57.624 56.400 0.051 0.000 0.800 471 E CB 0.053 29.775 29.700 0.036 0.000 0.746 471 E HN 0.795 nan 8.360 nan 0.000 0.452 472 A N 1.385 124.241 122.820 0.060 0.000 1.908 472 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 472 A C 1.936 179.534 177.584 0.024 0.000 1.181 472 A CA 1.743 53.799 52.037 0.031 0.000 0.627 472 A CB -0.668 18.342 19.000 0.016 0.000 0.818 472 A HN 0.288 nan 8.150 nan 0.000 0.445 473 N N -0.156 118.567 118.700 0.038 0.000 2.120 473 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 473 N C 1.821 177.339 175.510 0.013 0.000 1.024 473 N CA 1.376 54.440 53.050 0.023 0.000 0.852 473 N CB -0.449 38.062 38.487 0.039 0.000 1.003 473 N HN 0.543 nan 8.380 nan 0.000 0.424 474 R N 0.329 120.839 120.500 0.017 0.000 2.096 474 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 474 R C 2.258 178.560 176.300 0.003 0.000 1.127 474 R CA 0.979 57.080 56.100 0.002 0.000 0.968 474 R CB -0.210 30.090 30.300 -0.000 0.000 0.861 474 R HN 0.274 nan 8.270 nan 0.000 0.440 475 M N 0.425 120.030 119.600 0.008 0.000 2.132 475 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 475 M C 2.473 178.777 176.300 0.006 0.000 1.065 475 M CA 1.509 56.813 55.300 0.007 0.000 1.122 475 M CB -0.236 32.369 32.600 0.009 0.000 1.365 475 M HN 0.104 nan 8.290 nan 0.000 0.411 476 V N -1.665 118.251 119.914 0.004 0.000 2.515 476 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 476 V C 1.991 178.087 176.094 0.003 0.000 1.058 476 V CA 1.450 63.751 62.300 0.003 0.000 1.064 476 V CB -1.025 30.798 31.823 -0.000 0.000 0.675 476 V HN 0.421 nan 8.190 nan 0.000 0.461 477 L N -0.193 121.030 121.223 0.001 0.000 2.072 477 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 477 L C 2.956 179.831 176.870 0.008 0.000 1.079 477 L CA 2.129 56.969 54.840 -0.000 0.000 0.752 477 L CB -0.570 41.482 42.059 -0.012 0.000 0.906 477 L HN 0.399 nan 8.230 nan 0.000 0.436 478 Q N 0.112 119.916 119.800 0.007 0.000 2.084 478 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 478 Q C 2.374 178.385 176.000 0.019 0.000 0.978 478 Q CA 1.617 57.428 55.803 0.014 0.000 0.844 478 Q CB 0.082 28.825 28.738 0.009 0.000 0.898 478 Q HN 0.350 nan 8.270 nan 0.000 0.426 479 R N -0.111 120.396 120.500 0.013 0.000 2.073 479 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 479 R C 2.480 178.787 176.300 0.013 0.000 1.134 479 R CA 1.633 57.740 56.100 0.011 0.000 0.952 479 R CB -0.419 29.885 30.300 0.007 0.000 0.850 479 R HN 0.362 nan 8.270 nan 0.000 0.433 480 L N -0.222 121.011 121.223 0.016 0.000 2.109 480 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 480 L C 1.732 178.622 176.870 0.033 0.000 1.086 480 L CA 1.376 56.228 54.840 0.019 0.000 0.760 480 L CB -0.625 41.444 42.059 0.017 0.000 0.910 480 L HN 0.096 nan 8.230 nan 0.000 0.437 481 L N -3.088 118.169 121.223 0.057 0.000 2.607 481 L HA 0.368 4.708 4.340 -0.000 0.000 0.228 481 L C 1.829 178.761 176.870 0.102 0.000 1.123 481 L CA 0.715 55.629 54.840 0.123 0.000 0.890 481 L CB -0.930 41.232 42.059 0.171 0.000 1.103 481 L HN 0.182 nan 8.230 nan 0.000 0.468 482 E N 0.749 120.974 120.200 0.042 0.000 2.158 482 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 482 E C 1.003 177.581 176.600 -0.037 0.000 0.982 482 E CA 0.444 56.850 56.400 0.011 0.000 0.823 482 E CB 0.248 29.956 29.700 0.013 0.000 0.766 482 E HN 0.562 nan 8.360 nan 0.000 0.468 487 K N 2.176 122.672 120.400 0.160 0.000 2.249 487 K HA 0.445 4.765 4.320 -0.000 0.000 0.280 487 K C -0.931 175.739 176.600 0.116 0.000 1.033 487 K CA -0.269 56.082 56.287 0.107 0.000 0.946 487 K CB 0.880 33.431 32.500 0.085 0.000 1.005 487 K HN 0.415 nan 8.250 nan 0.000 0.469 488 V N 4.305 124.272 119.914 0.088 0.000 2.735 488 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 488 V C -0.779 175.351 176.094 0.060 0.000 1.061 488 V CA -1.213 61.127 62.300 0.066 0.000 0.913 488 V CB 1.678 33.526 31.823 0.042 0.000 1.005 488 V HN 0.672 nan 8.190 nan 0.000 0.428 489 L N 3.464 124.705 121.223 0.030 0.000 2.409 489 L HA 0.743 5.083 4.340 -0.000 0.000 0.272 489 L C -0.690 176.145 176.870 -0.058 0.000 0.980 489 L CA 0.232 55.074 54.840 0.004 0.000 0.826 489 L CB 1.418 43.503 42.059 0.043 0.000 1.268 489 L HN 0.865 nan 8.230 nan 0.000 0.407 490 C N 3.838 123.116 119.300 -0.037 0.000 2.341 490 C HA 0.847 5.307 4.460 -0.000 0.000 0.338 490 C C 0.085 175.046 174.990 -0.049 0.000 1.257 490 C CA -0.684 58.305 59.018 -0.048 0.000 1.883 490 C CB 1.183 28.907 27.740 -0.027 0.000 2.334 490 C HN 0.666 nan 8.230 nan 0.000 0.524 491 V N 3.262 123.139 119.914 -0.062 0.000 3.130 491 V HA 0.403 4.523 4.120 -0.000 0.000 0.310 491 V C 0.379 176.442 176.094 -0.051 0.000 1.158 491 V CA -0.421 61.845 62.300 -0.056 0.000 1.029 491 V CB 2.310 34.090 31.823 -0.072 0.000 1.057 491 V HN 0.988 nan 8.190 nan 0.000 0.436 492 N N 1.419 120.092 118.700 -0.046 0.000 2.424 492 N HA 0.241 4.981 4.740 -0.000 0.000 0.178 492 N C 0.315 175.793 175.510 -0.052 0.000 1.060 492 N CA 0.659 53.681 53.050 -0.048 0.000 0.901 492 N CB 0.655 39.115 38.487 -0.044 0.000 0.979 492 N HN 0.774 nan 8.380 nan 0.000 0.451 493 G N -0.983 107.786 108.800 -0.050 0.000 2.606 493 G HA2 0.475 4.435 3.960 -0.000 0.000 0.300 493 G HA3 0.475 4.435 3.960 -0.000 0.000 0.300 493 G C -0.017 174.852 174.900 -0.050 0.000 1.360 493 G CA -0.037 45.034 45.100 -0.048 0.000 0.783 493 G HN 0.010 nan 8.290 nan 0.000 0.484 494 A N -0.699 122.094 122.820 -0.045 0.000 1.968 494 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 494 A C 1.828 179.387 177.584 -0.041 0.000 1.169 494 A CA 2.114 54.123 52.037 -0.047 0.000 0.638 494 A CB -0.414 18.562 19.000 -0.040 0.000 0.812 494 A HN 0.673 nan 8.150 nan 0.000 0.446 495 E N -0.560 119.620 120.200 -0.033 0.000 2.150 495 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 495 E C 2.173 178.756 176.600 -0.027 0.000 0.985 495 E CA 1.298 57.682 56.400 -0.026 0.000 0.814 495 E CB -0.083 29.605 29.700 -0.020 0.000 0.752 495 E HN 0.687 nan 8.360 nan 0.000 0.466 496 Q N -0.005 119.775 119.800 -0.034 0.000 2.172 496 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 496 Q C 2.238 178.211 176.000 -0.046 0.000 0.964 496 Q CA 0.806 56.589 55.803 -0.034 0.000 0.855 496 Q CB -0.072 28.645 28.738 -0.036 0.000 0.918 496 Q HN 0.205 nan 8.270 nan 0.000 0.444 497 V N -0.287 119.587 119.914 -0.066 0.000 2.453 497 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 497 V C 1.654 177.707 176.094 -0.067 0.000 1.048 497 V CA 1.316 63.557 62.300 -0.098 0.000 1.049 497 V CB -0.198 31.549 31.823 -0.128 0.000 0.672 497 V HN 0.383 nan 8.190 nan 0.000 0.457 498 L N 0.155 121.351 121.223 -0.044 0.000 2.046 498 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 498 L C 2.516 179.383 176.870 -0.004 0.000 1.077 498 L CA 1.999 56.825 54.840 -0.023 0.000 0.747 498 L CB -0.856 41.191 42.059 -0.020 0.000 0.896 498 L HN 0.311 nan 8.230 nan 0.000 0.432 499 D N 0.197 120.594 120.400 -0.005 0.000 2.144 499 D HA -0.147 4.492 4.640 -0.000 0.000 0.199 499 D C 2.233 178.550 176.300 0.029 0.000 0.984 499 D CA 1.486 55.491 54.000 0.008 0.000 0.834 499 D CB -0.018 40.783 40.800 0.002 0.000 0.955 499 D HN 0.317 nan 8.370 nan 0.000 0.465 500 A N 0.319 123.157 122.820 0.030 0.000 1.930 500 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 500 A C 2.198 179.901 177.584 0.198 0.000 1.175 500 A CA 1.001 53.093 52.037 0.092 0.000 0.627 500 A CB -0.476 18.541 19.000 0.028 0.000 0.815 500 A HN 0.149 nan 8.150 nan 0.000 0.443 501 M N -0.577 119.104 119.600 0.135 0.000 2.374 501 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 501 M C 2.233 178.594 176.300 0.101 0.000 1.067 501 M CA 1.111 56.515 55.300 0.174 0.000 1.103 501 M CB -0.166 32.481 32.600 0.080 0.000 1.402 501 M HN 0.475 nan 8.290 nan 0.000 0.444 502 A N -0.663 122.195 122.820 0.065 0.000 2.072 502 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 502 A C 2.112 179.714 177.584 0.031 0.000 1.156 502 A CA 0.975 53.034 52.037 0.037 0.000 0.701 502 A CB -0.244 18.770 19.000 0.025 0.000 0.816 502 A HN 0.363 nan 8.150 nan 0.000 0.458 503 E N -0.258 119.970 120.200 0.046 0.000 2.102 503 E HA 0.020 4.369 4.350 -0.000 0.000 0.190 503 E C -0.170 176.430 176.600 -0.001 0.000 0.971 503 E CA 0.626 57.042 56.400 0.028 0.000 0.821 503 E CB 0.269 29.993 29.700 0.040 0.000 0.777 503 E HN 0.464 nan 8.360 nan 0.000 0.460 504 E N 0.701 120.900 120.200 -0.003 0.000 2.416 504 E HA 0.273 4.623 4.350 -0.000 0.000 0.273 504 E C -1.181 175.274 176.600 -0.243 0.000 0.935 504 E CA -0.615 55.687 56.400 -0.163 0.000 0.784 504 E CB 1.565 31.089 29.700 -0.293 0.000 1.301 504 E HN 0.016 nan 8.360 nan 0.000 0.454 505 D N 1.038 121.233 120.400 -0.342 0.000 2.177 505 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 505 D C -0.598 175.420 176.300 -0.470 0.000 1.063 505 D CA -0.004 53.845 54.000 -0.251 0.000 0.867 505 D CB 0.908 41.633 40.800 -0.126 0.000 1.168 505 D HN 0.245 nan 8.370 nan 0.000 0.445 506 Y N 0.238 120.517 120.300 -0.035 0.000 2.536 506 Y HA 0.151 4.701 4.550 -0.001 0.000 0.347 506 Y C 1.225 177.095 175.900 -0.051 0.000 1.000 506 Y CA -0.876 57.199 58.100 -0.041 0.000 1.051 506 Y CB 1.655 40.084 38.460 -0.051 0.000 1.259 506 Y HN 0.179 nan 8.280 nan 0.000 0.468 507 D N 1.180 121.644 120.400 0.106 0.000 2.194 507 D HA 0.179 4.818 4.640 -0.000 0.000 0.204 507 D C 0.088 176.391 176.300 0.004 0.000 0.964 507 D CA 1.097 55.117 54.000 0.035 0.000 0.846 507 D CB 0.390 41.199 40.800 0.014 0.000 0.962 507 D HN 0.506 nan 8.370 nan 0.000 0.490 508 A N -0.250 122.570 122.820 0.001 0.000 2.589 508 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 508 A C -1.390 176.146 177.584 -0.079 0.000 1.062 508 A CA -0.591 51.413 52.037 -0.055 0.000 0.686 508 A CB 1.607 20.562 19.000 -0.076 0.000 1.282 508 A HN -0.122 nan 8.150 nan 0.000 0.404 509 V N 2.359 122.207 119.914 -0.111 0.000 2.448 509 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 509 V C -0.467 175.552 176.094 -0.126 0.000 1.025 509 V CA -0.201 62.014 62.300 -0.142 0.000 0.859 509 V CB 1.384 33.115 31.823 -0.153 0.000 0.988 509 V HN 0.672 nan 8.190 nan 0.000 0.431 510 I N 5.319 125.812 120.570 -0.128 0.000 2.307 510 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 510 I C -0.377 175.668 176.117 -0.120 0.000 1.021 510 I CA -0.533 60.697 61.300 -0.117 0.000 1.224 510 I CB 1.664 39.604 38.000 -0.101 0.000 1.376 510 I HN 0.350 nan 8.210 nan 0.000 0.470 511 V N 5.867 125.706 119.914 -0.126 0.000 2.555 511 V HA 0.337 4.456 4.120 -0.000 0.000 0.302 511 V C -0.656 175.359 176.094 -0.132 0.000 1.038 511 V CA -0.436 61.792 62.300 -0.119 0.000 0.887 511 V CB 2.291 34.047 31.823 -0.111 0.000 0.991 511 V HN 0.720 nan 8.190 nan 0.000 0.434 512 D N 3.980 124.318 120.400 -0.102 0.000 2.351 512 D HA 0.121 4.760 4.640 -0.000 0.000 0.251 512 D C 0.712 176.946 176.300 -0.112 0.000 1.137 512 D CA -0.140 53.805 54.000 -0.092 0.000 0.879 512 D CB 1.628 42.409 40.800 -0.032 0.000 1.181 512 D HN 0.426 nan 8.370 nan 0.000 0.448 513 L N 4.345 125.471 121.223 -0.161 0.000 1.994 513 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 513 L C 0.242 176.932 176.870 -0.300 0.000 1.071 513 L CA 1.786 56.474 54.840 -0.254 0.000 0.745 513 L CB -0.640 41.226 42.059 -0.322 0.000 0.892 513 L HN 0.532 nan 8.230 nan 0.000 0.431 514 H N 0.025 119.102 119.070 0.013 0.000 2.685 514 H HA 0.553 5.109 4.556 -0.001 0.000 0.286 514 H C -0.578 174.762 175.328 0.020 0.000 1.102 514 H CA -0.097 55.965 56.048 0.025 0.000 1.254 514 H CB 0.436 30.221 29.762 0.039 0.000 1.397 514 H HN 0.176 nan 8.280 nan 0.000 0.473 515 M N 3.327 122.982 119.600 0.091 0.000 2.518 515 M HA 0.379 4.859 4.480 -0.000 0.000 0.300 515 M C -2.536 173.783 176.300 0.032 0.000 1.175 515 M CA -2.085 53.238 55.300 0.039 0.000 0.890 515 M CB 2.538 35.136 32.600 -0.004 0.000 1.710 515 M HN 0.336 nan 8.290 nan 0.000 0.453 516 P HA 0.327 nan 4.420 nan 0.000 0.272 516 P C 0.653 177.952 177.300 -0.002 0.000 1.230 516 P CA 0.512 63.614 63.100 0.005 0.000 0.788 516 P CB 0.714 32.405 31.700 -0.014 0.000 0.949 517 G N 0.963 109.764 108.800 0.002 0.000 5.356 517 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.309 517 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.309 517 G C -0.053 174.847 174.900 0.000 0.000 1.451 517 G CA 0.453 45.552 45.100 -0.002 0.000 0.978 517 G HN 0.695 nan 8.290 nan 0.000 0.771 518 M N 2.556 122.153 119.600 -0.005 0.000 2.190 518 M HA 0.537 5.017 4.480 -0.000 0.000 0.312 518 M C -0.051 176.242 176.300 -0.011 0.000 0.990 518 M CA -0.708 54.587 55.300 -0.007 0.000 0.927 518 M CB 1.307 33.899 32.600 -0.013 0.000 1.571 518 M HN 0.775 nan 8.290 nan 0.000 0.427 519 N N 3.208 121.903 118.700 -0.010 0.000 2.476 519 N HA 0.500 5.240 4.740 -0.000 0.000 0.287 519 N C 0.884 176.366 175.510 -0.047 0.000 1.262 519 N CA -0.212 52.822 53.050 -0.026 0.000 0.980 519 N CB 0.118 38.592 38.487 -0.021 0.000 1.163 519 N HN 0.622 nan 8.380 nan 0.000 0.592 520 G N -0.695 108.058 108.800 -0.078 0.000 2.418 520 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.217 520 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.217 520 G C 1.134 176.003 174.900 -0.052 0.000 1.158 520 G CA 0.854 45.907 45.100 -0.078 0.000 0.771 520 G HN 0.492 nan 8.290 nan 0.000 0.545 521 L N 1.095 122.291 121.223 -0.044 0.000 2.083 521 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 521 L C 2.075 178.940 176.870 -0.009 0.000 1.083 521 L CA 2.074 56.906 54.840 -0.014 0.000 0.752 521 L CB -0.426 41.630 42.059 -0.006 0.000 0.899 521 L HN 0.138 nan 8.230 nan 0.000 0.433 522 D N -0.767 119.626 120.400 -0.013 0.000 2.097 522 D HA -0.257 4.382 4.640 -0.000 0.000 0.195 522 D C 2.202 178.495 176.300 -0.012 0.000 0.989 522 D CA 1.639 55.634 54.000 -0.008 0.000 0.827 522 D CB -0.299 40.496 40.800 -0.008 0.000 0.966 522 D HN 0.420 nan 8.370 nan 0.000 0.456 523 M N 0.325 119.912 119.600 -0.022 0.000 2.080 523 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 523 M C 1.897 178.183 176.300 -0.023 0.000 1.068 523 M CA 1.094 56.378 55.300 -0.028 0.000 1.109 523 M CB 0.026 32.600 32.600 -0.043 0.000 1.342 523 M HN -0.029 nan 8.290 nan 0.000 0.405 524 L N 0.506 121.718 121.223 -0.019 0.000 2.012 524 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 524 L C 2.272 179.145 176.870 0.005 0.000 1.073 524 L CA 1.928 56.764 54.840 -0.007 0.000 0.748 524 L CB -1.399 40.663 42.059 0.005 0.000 0.891 524 L HN 0.362 nan 8.230 nan 0.000 0.431 525 K N -0.903 119.501 120.400 0.006 0.000 2.148 525 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 525 K C 2.017 178.623 176.600 0.009 0.000 1.050 525 K CA 0.842 57.135 56.287 0.011 0.000 0.942 525 K CB 0.017 32.522 32.500 0.009 0.000 0.724 525 K HN 0.462 nan 8.250 nan 0.000 0.446 526 Q N 0.555 120.357 119.800 0.003 0.000 2.123 526 Q HA -0.044 4.295 4.340 -0.000 0.000 0.199 526 Q C 2.210 178.212 176.000 0.004 0.000 0.966 526 Q CA 0.860 56.665 55.803 0.002 0.000 0.845 526 Q CB 0.044 28.780 28.738 -0.004 0.000 0.907 526 Q HN 0.316 nan 8.270 nan 0.000 0.439 527 L N 0.150 121.372 121.223 -0.001 0.000 2.093 527 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 527 L C 2.597 179.481 176.870 0.023 0.000 1.085 527 L CA 0.911 55.751 54.840 -0.000 0.000 0.755 527 L CB -0.276 41.769 42.059 -0.023 0.000 0.904 527 L HN 0.131 nan 8.230 nan 0.000 0.435 528 R N -0.003 120.516 120.500 0.031 0.000 2.096 528 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 528 R C 2.192 178.517 176.300 0.042 0.000 1.139 528 R CA 2.081 58.211 56.100 0.049 0.000 0.952 528 R CB -0.863 29.462 30.300 0.042 0.000 0.854 528 R HN 0.220 nan 8.270 nan 0.000 0.436 529 V N 0.009 119.940 119.914 0.028 0.000 2.453 529 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 529 V C 1.987 178.096 176.094 0.025 0.000 1.048 529 V CA 2.010 64.325 62.300 0.024 0.000 1.049 529 V CB -0.200 31.633 31.823 0.017 0.000 0.672 529 V HN 0.455 nan 8.190 nan 0.000 0.457 530 M N -0.642 118.972 119.600 0.023 0.000 2.080 530 M HA -0.258 4.222 4.480 -0.000 0.000 0.260 530 M C 2.277 178.598 176.300 0.034 0.000 1.068 530 M CA 2.354 57.667 55.300 0.023 0.000 1.109 530 M CB -0.412 32.197 32.600 0.015 0.000 1.342 530 M HN 0.355 nan 8.290 nan 0.000 0.405 531 Q N -0.415 119.414 119.800 0.049 0.000 2.224 531 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 531 Q C 1.936 177.976 176.000 0.066 0.000 0.970 531 Q CA 1.354 57.204 55.803 0.078 0.000 0.865 531 Q CB -0.129 28.692 28.738 0.138 0.000 0.922 531 Q HN 0.577 nan 8.270 nan 0.000 0.445 532 A N -0.406 122.443 122.820 0.049 0.000 2.178 532 A HA 0.040 4.360 4.320 -0.000 0.000 0.211 532 A C 1.770 179.370 177.584 0.026 0.000 1.157 532 A CA 0.491 52.548 52.037 0.034 0.000 0.780 532 A CB 0.279 19.296 19.000 0.028 0.000 0.828 532 A HN 0.125 nan 8.150 nan 0.000 0.476 533 S N -1.597 114.118 115.700 0.026 0.000 2.556 533 S HA 0.393 4.862 4.470 -0.000 0.000 0.216 533 S C 1.292 175.904 174.600 0.020 0.000 0.970 533 S CA 0.681 58.893 58.200 0.020 0.000 0.912 533 S CB 0.458 63.669 63.200 0.017 0.000 0.790 533 S HN 1.317 nan 8.310 nan 0.000 0.504 534 G N 1.142 109.957 108.800 0.026 0.000 2.367 534 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.181 534 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.181 534 G C 0.067 174.985 174.900 0.030 0.000 1.000 534 G CA -0.344 44.771 45.100 0.025 0.000 0.693 534 G HN 0.376 nan 8.290 nan 0.000 0.480 535 M N 2.235 121.855 119.600 0.034 0.000 2.245 535 M HA 0.353 4.833 4.480 -0.000 0.000 0.344 535 M C 1.034 177.366 176.300 0.054 0.000 1.170 535 M CA -0.475 54.846 55.300 0.036 0.000 1.135 535 M CB 0.539 33.157 32.600 0.030 0.000 1.574 535 M HN 0.299 nan 8.290 nan 0.000 0.452 536 R N 3.701 124.229 120.500 0.048 0.000 2.538 536 R HA -0.074 4.265 4.340 -0.000 0.000 0.282 536 R C -1.443 174.910 176.300 0.088 0.000 1.009 536 R CA 0.105 56.245 56.100 0.067 0.000 1.063 536 R CB 0.238 30.563 30.300 0.042 0.000 0.945 536 R HN 0.715 nan 8.270 nan 0.000 0.414 537 Y N 3.199 123.506 120.300 0.012 0.000 2.425 537 Y HA 0.103 4.653 4.550 0.000 0.000 0.331 537 Y C -0.205 175.706 175.900 0.017 0.000 1.157 537 Y CA 0.889 58.996 58.100 0.013 0.000 1.372 537 Y CB 0.931 39.397 38.460 0.009 0.000 1.253 537 Y HN 0.636 nan 8.280 nan 0.000 0.536 538 T N 7.822 121.931 114.554 -0.742 0.000 3.071 538 T HA 0.466 4.816 4.350 -0.000 0.000 0.311 538 T C -3.090 171.183 174.700 -0.711 0.000 1.042 538 T CA -2.071 59.709 62.100 -0.533 0.000 1.028 538 T CB 1.278 70.036 68.868 -0.183 0.000 1.068 538 T HN 0.422 nan 8.240 nan 0.000 0.451 539 P HA 0.338 nan 4.420 nan 0.000 0.268 539 P C -1.067 176.132 177.300 -0.168 0.000 1.205 539 P CA -0.346 62.616 63.100 -0.231 0.000 0.771 539 P CB 0.612 32.288 31.700 -0.040 0.000 0.858 540 V N 4.251 124.096 119.914 -0.116 0.000 2.531 540 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 540 V C -0.115 175.944 176.094 -0.058 0.000 1.034 540 V CA -0.737 61.507 62.300 -0.094 0.000 0.865 540 V CB 2.157 33.925 31.823 -0.092 0.000 0.995 540 V HN 0.345 nan 8.190 nan 0.000 0.424 541 V N 6.682 126.551 119.914 -0.075 0.000 2.459 541 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 541 V C -0.414 175.598 176.094 -0.137 0.000 1.029 541 V CA -0.204 62.048 62.300 -0.079 0.000 0.874 541 V CB 2.066 33.847 31.823 -0.070 0.000 0.985 541 V HN 0.639 nan 8.190 nan 0.000 0.438 542 V N 7.608 127.400 119.914 -0.202 0.000 2.539 542 V HA 0.532 4.652 4.120 -0.000 0.000 0.292 542 V C -0.017 175.753 176.094 -0.540 0.000 1.045 542 V CA -0.572 61.514 62.300 -0.356 0.000 0.945 542 V CB 1.470 33.058 31.823 -0.391 0.000 0.993 542 V HN 0.758 nan 8.190 nan 0.000 0.464 543 L N 4.306 125.275 121.223 -0.423 0.000 2.365 543 L HA 0.836 5.176 4.340 -0.000 0.000 0.273 543 L C -0.219 176.473 176.870 -0.297 0.000 1.000 543 L CA -0.093 54.533 54.840 -0.357 0.000 0.819 543 L CB 2.184 44.133 42.059 -0.185 0.000 1.284 543 L HN 0.925 nan 8.230 nan 0.000 0.418 544 S N 0.730 116.295 115.700 -0.226 0.000 2.587 544 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 544 S C -0.003 174.633 174.600 0.060 0.000 1.154 544 S CA -0.147 58.038 58.200 -0.026 0.000 0.824 544 S CB 1.655 64.891 63.200 0.060 0.000 1.118 544 S HN 0.630 nan 8.310 nan 0.000 0.462 545 A N 0.052 122.929 122.820 0.095 0.000 2.169 545 A HA 0.239 4.558 4.320 -0.000 0.000 0.212 545 A C 0.652 178.311 177.584 0.125 0.000 1.153 545 A CA 0.837 52.925 52.037 0.086 0.000 0.756 545 A CB -0.636 18.394 19.000 0.049 0.000 0.813 545 A HN 0.788 nan 8.150 nan 0.000 0.471 546 D N -0.037 120.482 120.400 0.199 0.000 2.339 546 D HA 0.233 4.873 4.640 -0.000 0.000 0.256 546 D C 0.047 176.514 176.300 0.279 0.000 1.214 546 D CA 0.342 54.481 54.000 0.232 0.000 0.877 546 D CB 1.239 42.261 40.800 0.370 0.000 1.111 546 D HN -0.057 nan 8.370 nan 0.000 0.478 547 V N 3.934 123.948 119.914 0.166 0.000 3.159 547 V HA 0.112 4.231 4.120 -0.000 0.000 0.333 547 V C 0.049 176.139 176.094 -0.008 0.000 1.424 547 V CA -0.046 62.327 62.300 0.121 0.000 1.125 547 V CB 0.228 32.124 31.823 0.122 0.000 1.075 547 V HN 0.567 nan 8.190 nan 0.000 0.482 548 T N 3.116 117.669 114.554 -0.002 0.000 2.888 548 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 548 T C -1.523 173.113 174.700 -0.106 0.000 1.001 548 T CA -0.482 61.598 62.100 -0.034 0.000 1.147 548 T CB 1.177 70.045 68.868 0.000 0.000 0.931 548 T HN 0.239 nan 8.240 nan 0.000 0.541 549 P HA -0.123 nan 4.420 nan 0.000 0.218 549 P C 1.453 178.685 177.300 -0.113 0.000 1.146 549 P CA 0.735 63.761 63.100 -0.123 0.000 0.813 549 P CB 0.260 31.915 31.700 -0.076 0.000 0.778 550 E N -0.163 119.994 120.200 -0.071 0.000 2.058 550 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 550 E C 2.024 178.592 176.600 -0.054 0.000 0.997 550 E CA 1.807 58.180 56.400 -0.045 0.000 0.801 550 E CB -1.029 28.662 29.700 -0.015 0.000 0.746 550 E HN 0.120 nan 8.360 nan 0.000 0.450 551 A N -0.220 122.560 122.820 -0.066 0.000 1.970 551 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 551 A C 2.231 179.689 177.584 -0.209 0.000 1.170 551 A CA 1.005 53.010 52.037 -0.055 0.000 0.645 551 A CB -0.467 18.564 19.000 0.052 0.000 0.816 551 A HN 0.292 nan 8.150 nan 0.000 0.447 552 I N -0.925 119.380 120.570 -0.442 0.000 2.252 552 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 552 I C 2.617 178.576 176.117 -0.262 0.000 1.102 552 I CA 1.459 62.368 61.300 -0.651 0.000 1.385 552 I CB -0.330 37.271 38.000 -0.665 0.000 1.064 552 I HN 0.337 nan 8.210 nan 0.000 0.414 553 R N 1.516 121.918 120.500 -0.163 0.000 2.083 553 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 553 R C 2.430 178.703 176.300 -0.044 0.000 1.137 553 R CA 1.753 57.803 56.100 -0.082 0.000 0.951 553 R CB -0.314 29.949 30.300 -0.061 0.000 0.851 553 R HN 0.352 nan 8.270 nan 0.000 0.434 554 A N 0.423 123.222 122.820 -0.035 0.000 1.883 554 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 554 A C 2.504 180.100 177.584 0.020 0.000 1.186 554 A CA 1.792 53.828 52.037 -0.002 0.000 0.624 554 A CB -0.987 18.017 19.000 0.007 0.000 0.822 554 A HN 0.623 nan 8.150 nan 0.000 0.444 555 C N -1.219 118.106 119.300 0.042 0.000 2.466 555 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 555 C C 2.650 177.685 174.990 0.075 0.000 1.288 555 C CA 0.984 60.059 59.018 0.095 0.000 1.722 555 C CB -1.140 26.745 27.740 0.243 0.000 2.017 555 C HN 0.786 nan 8.230 nan 0.000 0.488 556 E N 0.486 120.715 120.200 0.048 0.000 2.085 556 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 556 E C 2.181 178.798 176.600 0.030 0.000 0.994 556 E CA 1.189 57.611 56.400 0.037 0.000 0.801 556 E CB -0.095 29.609 29.700 0.007 0.000 0.743 556 E HN 0.592 nan 8.360 nan 0.000 0.453 557 Q N -0.572 119.239 119.800 0.018 0.000 2.224 557 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 557 Q C 1.772 177.787 176.000 0.024 0.000 0.970 557 Q CA 1.193 57.006 55.803 0.016 0.000 0.865 557 Q CB 0.046 28.789 28.738 0.008 0.000 0.922 557 Q HN 0.308 nan 8.270 nan 0.000 0.445 558 A N -0.319 122.520 122.820 0.031 0.000 2.251 558 A HA 0.372 4.692 4.320 -0.000 0.000 0.209 558 A C 1.310 178.921 177.584 0.044 0.000 1.187 558 A CA 0.807 52.864 52.037 0.033 0.000 0.823 558 A CB -0.028 18.989 19.000 0.029 0.000 0.846 558 A HN 0.397 nan 8.150 nan 0.000 0.486 559 G N -1.878 106.954 108.800 0.053 0.000 2.131 559 G HA2 0.130 4.090 3.960 -0.000 0.000 0.223 559 G HA3 0.130 4.090 3.960 -0.000 0.000 0.223 559 G C 0.330 175.279 174.900 0.081 0.000 0.990 559 G CA 0.096 45.240 45.100 0.074 0.000 0.671 559 G HN 1.553 nan 8.290 nan 0.000 0.521 560 A N 0.095 122.958 122.820 0.071 0.000 2.454 560 A HA 0.651 4.971 4.320 -0.000 0.000 0.260 560 A C 1.377 179.010 177.584 0.082 0.000 1.106 560 A CA 0.653 52.732 52.037 0.071 0.000 0.780 560 A CB 0.192 19.250 19.000 0.096 0.000 1.044 560 A HN 0.458 nan 8.150 nan 0.000 0.498 561 R N 1.349 121.892 120.500 0.071 0.000 2.153 561 R HA 0.167 4.507 4.340 -0.000 0.000 0.218 561 R C 0.520 176.862 176.300 0.069 0.000 1.072 561 R CA 1.262 57.407 56.100 0.076 0.000 0.990 561 R CB 0.083 30.432 30.300 0.081 0.000 0.889 561 R HN 0.810 nan 8.270 nan 0.000 0.452 562 A N 0.229 123.090 122.820 0.067 0.000 2.549 562 A HA 0.562 4.881 4.320 -0.000 0.000 0.297 562 A C -1.824 175.829 177.584 0.114 0.000 1.061 562 A CA -0.572 51.513 52.037 0.081 0.000 0.690 562 A CB 1.288 20.312 19.000 0.039 0.000 1.287 562 A HN 0.161 nan 8.150 nan 0.000 0.402 563 F N 2.139 122.087 119.950 -0.004 0.000 2.577 563 F HA 0.677 5.204 4.527 -0.000 0.000 0.344 563 F C -1.191 174.607 175.800 -0.002 0.000 1.145 563 F CA -0.450 57.546 58.000 -0.006 0.000 0.996 563 F CB 1.022 40.019 39.000 -0.005 0.000 1.248 563 F HN 0.496 nan 8.300 nan 0.000 0.447 564 L N 5.068 126.251 121.223 -0.067 0.000 2.342 564 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 564 L C -0.001 176.852 176.870 -0.030 0.000 1.008 564 L CA -1.079 53.765 54.840 0.007 0.000 0.818 564 L CB 1.906 43.949 42.059 -0.026 0.000 1.296 564 L HN 0.647 nan 8.230 nan 0.000 0.427 565 A N 2.612 125.467 122.820 0.058 0.000 2.371 565 A HA 0.440 4.760 4.320 -0.000 0.000 0.257 565 A C -0.357 177.233 177.584 0.010 0.000 1.089 565 A CA -0.230 51.844 52.037 0.062 0.000 0.794 565 A CB 0.272 19.322 19.000 0.083 0.000 1.029 565 A HN 0.694 nan 8.150 nan 0.000 0.488 566 K N 2.106 122.511 120.400 0.009 0.000 2.138 566 K HA 0.467 4.786 4.320 -0.000 0.000 0.263 566 K C -2.396 174.209 176.600 0.009 0.000 0.965 566 K CA -1.614 54.672 56.287 -0.002 0.000 0.868 566 K CB 1.083 33.577 32.500 -0.011 0.000 1.083 566 K HN 0.598 nan 8.250 nan 0.000 0.443 567 P HA -0.014 nan 4.420 nan 0.000 0.268 567 P C -0.421 176.877 177.300 -0.003 0.000 1.205 567 P CA -0.404 62.693 63.100 -0.005 0.000 0.771 567 P CB 0.758 32.455 31.700 -0.005 0.000 0.858 568 V N 4.244 124.152 119.914 -0.009 0.000 2.572 568 V HA 0.010 4.130 4.120 -0.000 0.000 0.291 568 V C 0.119 176.213 176.094 -0.001 0.000 1.039 568 V CA -0.259 62.036 62.300 -0.009 0.000 1.055 568 V CB 0.942 32.754 31.823 -0.019 0.000 0.969 568 V HN 0.265 nan 8.190 nan 0.000 0.482 569 V N 8.502 128.419 119.914 0.004 0.000 2.455 569 V HA 0.258 4.377 4.120 -0.000 0.000 0.273 569 V C 1.336 177.436 176.094 0.010 0.000 1.045 569 V CA 0.474 62.779 62.300 0.008 0.000 0.976 569 V CB 0.408 32.239 31.823 0.012 0.000 0.993 569 V HN 1.125 nan 8.190 nan 0.000 0.475 570 A N 4.949 127.776 122.820 0.011 0.000 1.940 570 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 570 A C 2.320 179.916 177.584 0.020 0.000 1.176 570 A CA 2.064 54.110 52.037 0.016 0.000 0.631 570 A CB -0.445 18.564 19.000 0.015 0.000 0.814 570 A HN 1.085 nan 8.150 nan 0.000 0.446 571 A N -0.660 122.171 122.820 0.017 0.000 1.898 571 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 571 A C 2.076 179.673 177.584 0.021 0.000 1.181 571 A CA 2.134 54.182 52.037 0.019 0.000 0.620 571 A CB -0.347 18.662 19.000 0.016 0.000 0.819 571 A HN 0.382 nan 8.150 nan 0.000 0.442 572 K N -0.894 119.517 120.400 0.019 0.000 2.217 572 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 572 K C 1.719 178.329 176.600 0.017 0.000 1.051 572 K CA 0.724 57.023 56.287 0.019 0.000 0.952 572 K CB -0.340 32.172 32.500 0.020 0.000 0.736 572 K HN 0.400 nan 8.250 nan 0.000 0.453 573 L N 0.202 121.433 121.223 0.014 0.000 2.023 573 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 573 L C 1.645 178.525 176.870 0.016 0.000 1.073 573 L CA 1.552 56.396 54.840 0.007 0.000 0.745 573 L CB -0.309 41.751 42.059 0.002 0.000 0.900 573 L HN 0.119 nan 8.230 nan 0.000 0.435 574 L N -0.636 120.609 121.223 0.036 0.000 2.141 574 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 574 L C 2.004 178.905 176.870 0.051 0.000 1.094 574 L CA 1.090 55.969 54.840 0.064 0.000 0.763 574 L CB -0.644 41.464 42.059 0.083 0.000 0.908 574 L HN 0.273 nan 8.230 nan 0.000 0.437 575 D N -0.825 119.596 120.400 0.036 0.000 2.149 575 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 575 D C 2.268 178.583 176.300 0.025 0.000 0.972 575 D CA 1.732 55.750 54.000 0.031 0.000 0.835 575 D CB -0.102 40.714 40.800 0.026 0.000 0.966 575 D HN 0.347 nan 8.370 nan 0.000 0.476 576 T N -1.209 113.357 114.554 0.020 0.000 2.904 576 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 576 T C 2.152 176.856 174.700 0.006 0.000 1.059 576 T CA 0.448 62.557 62.100 0.015 0.000 1.137 576 T CB -0.419 68.457 68.868 0.013 0.000 0.879 576 T HN 0.103 nan 8.240 nan 0.000 0.467 577 L N 0.846 122.066 121.223 -0.005 0.000 2.109 577 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 577 L C 3.246 180.108 176.870 -0.013 0.000 1.086 577 L CA 1.034 55.854 54.840 -0.033 0.000 0.760 577 L CB -0.672 41.336 42.059 -0.084 0.000 0.910 577 L HN 0.351 nan 8.230 nan 0.000 0.437 578 A N -0.307 122.524 122.820 0.019 0.000 1.969 578 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 578 A C 1.789 179.390 177.584 0.027 0.000 1.169 578 A CA 1.693 53.752 52.037 0.036 0.000 0.635 578 A CB -0.397 18.632 19.000 0.048 0.000 0.810 578 A HN 0.303 nan 8.150 nan 0.000 0.445 579 D N -0.153 120.260 120.400 0.023 0.000 2.264 579 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 579 D C 1.832 178.147 176.300 0.026 0.000 0.966 579 D CA 0.630 54.645 54.000 0.024 0.000 0.864 579 D CB -0.116 40.698 40.800 0.024 0.000 0.933 579 D HN 0.482 nan 8.370 nan 0.000 0.499 580 L N -0.257 120.980 121.223 0.023 0.000 2.007 580 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 580 L C 1.293 178.185 176.870 0.037 0.000 1.073 580 L CA 0.783 55.642 54.840 0.032 0.000 0.744 580 L CB -0.288 41.782 42.059 0.020 0.000 0.898 580 L HN -0.042 nan 8.230 nan 0.000 0.435 581 A N 0.000 122.836 122.820 0.027 0.000 2.254 581 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 581 A CA 0.000 52.055 52.037 0.031 0.000 0.836 581 A CB 0.000 19.017 19.000 0.028 0.000 0.831 581 A HN 0.000 nan 8.150 nan 0.000 0.486