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 1ywh_1_E DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGX XXXXXXXXRS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXXXKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPDLDV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.862 176.870 -0.014 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 R N 1.482 121.975 120.500 -0.011 0.000 2.534 2 R HA 0.747 4.955 4.340 -0.221 0.000 0.301 2 R C -1.339 174.954 176.300 -0.011 0.000 0.961 2 R CA -0.466 55.627 56.100 -0.012 0.000 0.871 2 R CB 2.050 32.344 30.300 -0.009 0.000 1.170 2 R HN 0.524 nan 8.270 nan 0.000 0.446 3 c N 2.051 120.643 118.600 -0.013 0.000 2.971 3 c HA 0.533 4.970 4.570 -0.221 0.000 0.310 3 c C -0.083 174.001 174.090 -0.011 0.000 1.285 3 c CA -1.086 55.236 56.329 -0.012 0.000 1.593 3 c CB 1.767 44.268 42.510 -0.015 0.000 2.076 3 c HN 0.648 nan 8.230 nan 0.000 0.472 4 M N 2.149 121.743 119.600 -0.009 0.000 2.228 4 M HA 0.247 4.595 4.480 -0.221 0.000 0.351 4 M C -0.139 176.156 176.300 -0.009 0.000 1.233 4 M CA 0.731 56.026 55.300 -0.009 0.000 1.129 4 M CB 0.289 32.884 32.600 -0.007 0.000 1.604 4 M HN 0.812 nan 8.290 nan 0.000 0.457 5 Q N 2.616 122.411 119.800 -0.009 0.000 2.339 5 Q HA 0.454 4.661 4.340 -0.221 0.000 0.268 5 Q C -1.959 174.036 176.000 -0.008 0.000 1.027 5 Q CA -0.404 55.394 55.803 -0.009 0.000 0.759 5 Q CB 1.249 29.981 28.738 -0.010 0.000 1.244 5 Q HN 0.803 nan 8.270 nan 0.000 0.464 6 c N 4.430 123.025 118.600 -0.007 0.000 2.397 6 c HA 0.483 4.920 4.570 -0.221 0.000 0.325 6 c C -0.385 173.700 174.090 -0.007 0.000 1.201 6 c CA -0.981 55.343 56.329 -0.008 0.000 1.377 6 c CB 1.404 43.909 42.510 -0.009 0.000 2.038 6 c HN 0.853 nan 8.230 nan 0.000 0.457 7 K N 0.948 121.343 120.400 -0.007 0.000 2.138 7 K HA 0.281 4.468 4.320 -0.221 0.000 0.251 7 K C 1.365 177.960 176.600 -0.009 0.000 1.015 7 K CA -0.008 56.275 56.287 -0.007 0.000 0.917 7 K CB 0.598 33.094 32.500 -0.006 0.000 1.021 7 K HN 0.829 nan 8.250 nan 0.000 0.485 8 T N -1.963 112.585 114.554 -0.010 0.000 2.929 8 T HA -0.186 4.031 4.350 -0.221 0.000 0.271 8 T C 1.421 176.112 174.700 -0.014 0.000 1.085 8 T CA 1.549 63.641 62.100 -0.013 0.000 1.125 8 T CB -0.436 68.424 68.868 -0.013 0.000 0.874 8 T HN 0.575 nan 8.240 nan 0.000 0.494 9 N N 1.532 120.225 118.700 -0.012 0.000 2.139 9 N HA -0.175 4.433 4.740 -0.221 0.000 0.199 9 N C 1.451 176.953 175.510 -0.013 0.000 1.003 9 N CA 1.349 54.392 53.050 -0.011 0.000 0.892 9 N CB -0.545 37.937 38.487 -0.009 0.000 1.039 9 N HN 0.727 nan 8.380 nan 0.000 0.461 10 G N 0.414 109.206 108.800 -0.012 0.000 2.143 10 G HA2 -0.255 3.572 3.960 -0.221 0.000 0.249 10 G HA3 -0.255 3.572 3.960 -0.221 0.000 0.249 10 G C -0.431 174.463 174.900 -0.010 0.000 0.981 10 G CA 0.256 45.349 45.100 -0.012 0.000 0.665 10 G HN 0.489 nan 8.290 nan 0.000 0.528 11 D N 0.438 120.832 120.400 -0.009 0.000 2.316 11 D HA 0.552 5.059 4.640 -0.221 0.000 0.245 11 D C 0.219 176.515 176.300 -0.007 0.000 1.171 11 D CA -0.230 53.766 54.000 -0.008 0.000 0.856 11 D CB 0.320 41.116 40.800 -0.007 0.000 1.090 11 D HN 0.232 nan 8.370 nan 0.000 0.476 12 c N 4.722 123.318 118.600 -0.007 0.000 2.626 12 c HA 0.784 5.221 4.570 -0.221 0.000 0.310 12 c C -0.120 173.966 174.090 -0.007 0.000 1.191 12 c CA -0.911 55.414 56.329 -0.007 0.000 1.517 12 c CB 1.347 43.852 42.510 -0.008 0.000 2.102 12 c HN 0.764 nan 8.230 nan 0.000 0.479 13 R N 0.889 121.385 120.500 -0.007 0.000 2.817 13 R HA 0.872 5.079 4.340 -0.221 0.000 0.268 13 R C -1.828 174.468 176.300 -0.007 0.000 1.027 13 R CA -0.660 55.436 56.100 -0.007 0.000 0.928 13 R CB 0.758 31.054 30.300 -0.006 0.000 1.228 13 R HN 0.332 nan 8.270 nan 0.000 0.469 14 V N 0.829 120.739 119.914 -0.007 0.000 2.546 14 V HA 0.235 4.222 4.120 -0.221 0.000 0.284 14 V C 0.052 176.140 176.094 -0.009 0.000 1.050 14 V CA -0.299 61.996 62.300 -0.008 0.000 0.981 14 V CB 1.132 32.951 31.823 -0.007 0.000 0.990 14 V HN 0.806 nan 8.190 nan 0.000 0.474 15 E N 3.347 123.541 120.200 -0.011 0.000 2.171 15 E HA 0.319 4.537 4.350 -0.221 0.000 0.271 15 E C -0.722 175.869 176.600 -0.014 0.000 0.916 15 E CA -0.648 55.744 56.400 -0.013 0.000 0.774 15 E CB 1.241 30.931 29.700 -0.017 0.000 1.128 15 E HN 0.639 nan 8.360 nan 0.000 0.403 16 E N 3.667 123.858 120.200 -0.014 0.000 2.044 16 E HA 0.138 4.356 4.350 -0.221 0.000 0.282 16 E C -0.456 176.132 176.600 -0.020 0.000 1.031 16 E CA -0.379 56.012 56.400 -0.015 0.000 0.824 16 E CB 0.700 30.393 29.700 -0.012 0.000 1.076 16 E HN 0.582 nan 8.360 nan 0.000 0.395 17 c N 2.669 121.254 118.600 -0.025 0.000 2.550 17 c HA 0.115 4.553 4.570 -0.221 0.000 0.406 17 c C 1.322 175.391 174.090 -0.035 0.000 1.366 17 c CA -0.294 56.013 56.329 -0.037 0.000 1.712 17 c CB -0.686 41.800 42.510 -0.040 0.000 2.613 17 c HN 0.709 nan 8.230 nan 0.000 0.608 18 A N 4.061 126.853 122.820 -0.047 0.000 2.366 18 A HA 0.440 4.627 4.320 -0.221 0.000 0.249 18 A C 0.232 177.795 177.584 -0.035 0.000 1.084 18 A CA -0.361 51.654 52.037 -0.038 0.000 0.794 18 A CB 0.130 19.106 19.000 -0.040 0.000 1.034 18 A HN 0.848 nan 8.150 nan 0.000 0.491 19 L N 1.229 122.440 121.223 -0.020 0.000 2.490 19 L HA 0.316 4.524 4.340 -0.221 0.000 0.274 19 L C 1.522 178.387 176.870 -0.009 0.000 1.201 19 L CA 2.446 57.279 54.840 -0.012 0.000 0.869 19 L CB 0.064 42.120 42.059 -0.004 0.000 1.123 19 L HN 1.431 nan 8.230 nan 0.000 0.484 20 G N 3.601 112.399 108.800 -0.003 0.000 2.217 20 G HA2 -0.228 3.599 3.960 -0.221 0.000 0.246 20 G HA3 -0.228 3.599 3.960 -0.221 0.000 0.246 20 G C 0.369 175.264 174.900 -0.009 0.000 0.990 20 G CA -0.190 44.918 45.100 0.013 0.000 0.627 20 G HN 0.586 nan 8.290 nan 0.000 0.522 21 Q N 1.243 121.009 119.800 -0.057 0.000 2.571 21 Q HA 0.409 4.616 4.340 -0.221 0.000 0.243 21 Q C -0.848 175.118 176.000 -0.057 0.000 1.055 21 Q CA -0.071 55.668 55.803 -0.107 0.000 0.815 21 Q CB 0.947 29.566 28.738 -0.199 0.000 1.151 21 Q HN 0.534 nan 8.270 nan 0.000 0.519 22 D N 1.586 121.970 120.400 -0.026 0.000 2.643 22 D HA 0.285 4.793 4.640 -0.221 0.000 0.244 22 D C -0.189 176.108 176.300 -0.005 0.000 1.257 22 D CA -0.051 53.942 54.000 -0.012 0.000 0.831 22 D CB 0.418 41.218 40.800 0.000 0.000 1.043 22 D HN 0.211 nan 8.370 nan 0.000 0.488 23 L N -0.352 120.864 121.223 -0.011 0.000 2.506 23 L HA 0.462 4.669 4.340 -0.221 0.000 0.257 23 L C -0.964 175.900 176.870 -0.010 0.000 0.964 23 L CA -0.963 53.876 54.840 -0.002 0.000 0.836 23 L CB 2.533 44.600 42.059 0.014 0.000 1.384 23 L HN 0.013 nan 8.230 nan 0.000 0.410 24 c N 1.317 119.915 118.600 -0.005 0.000 2.366 24 c HA 0.793 5.230 4.570 -0.221 0.000 0.345 24 c C 0.167 174.258 174.090 0.003 0.000 1.209 24 c CA -0.760 55.565 56.329 -0.006 0.000 2.050 24 c CB 0.959 43.466 42.510 -0.005 0.000 2.359 24 c HN 0.852 nan 8.230 nan 0.000 0.527 25 R N 0.447 120.949 120.500 0.003 0.000 2.854 25 R HA 0.848 5.055 4.340 -0.221 0.000 0.271 25 R C -1.232 175.072 176.300 0.006 0.000 0.996 25 R CA -0.258 55.848 56.100 0.010 0.000 0.961 25 R CB 1.003 31.314 30.300 0.018 0.000 1.182 25 R HN 0.562 nan 8.270 nan 0.000 0.479 26 T N 1.471 116.029 114.554 0.007 0.000 2.881 26 T HA 0.359 4.576 4.350 -0.221 0.000 0.291 26 T C -1.086 173.617 174.700 0.005 0.000 0.990 26 T CA -0.629 61.473 62.100 0.003 0.000 0.976 26 T CB 1.729 70.598 68.868 0.001 0.000 0.970 26 T HN 0.615 nan 8.240 nan 0.000 0.438 27 T N 4.482 119.037 114.554 0.003 0.000 2.758 27 T HA 0.613 4.830 4.350 -0.221 0.000 0.285 27 T C -0.097 174.600 174.700 -0.004 0.000 0.981 27 T CA -0.451 61.650 62.100 0.002 0.000 0.965 27 T CB 0.369 69.240 68.868 0.004 0.000 0.927 27 T HN 0.419 nan 8.240 nan 0.000 0.448 28 I N 2.894 123.460 120.570 -0.006 0.000 2.406 28 I HA 0.505 4.542 4.170 -0.221 0.000 0.290 28 I C -0.399 175.707 176.117 -0.018 0.000 0.999 28 I CA -1.185 60.106 61.300 -0.015 0.000 1.124 28 I CB 2.014 40.004 38.000 -0.017 0.000 1.289 28 I HN 0.280 nan 8.210 nan 0.000 0.441 29 V N 7.514 127.412 119.914 -0.026 0.000 2.384 29 V HA 0.528 4.516 4.120 -0.221 0.000 0.287 29 V C -0.440 175.619 176.094 -0.059 0.000 1.020 29 V CA -0.388 61.891 62.300 -0.035 0.000 0.850 29 V CB 1.374 33.182 31.823 -0.024 0.000 0.987 29 V HN 0.693 nan 8.190 nan 0.000 0.436 30 R N 7.603 128.060 120.500 -0.071 0.000 2.343 30 R HA 0.729 4.937 4.340 -0.221 0.000 0.320 30 R C -0.888 175.339 176.300 -0.121 0.000 0.956 30 R CA -0.569 55.466 56.100 -0.108 0.000 0.836 30 R CB 1.511 31.754 30.300 -0.095 0.000 1.151 30 R HN 0.678 nan 8.270 nan 0.000 0.450 31 L N -0.899 120.221 121.223 -0.172 0.000 2.389 31 L HA 0.661 4.868 4.340 -0.221 0.000 0.249 31 L C -1.549 175.183 176.870 -0.230 0.000 1.083 31 L CA -1.327 53.444 54.840 -0.116 0.000 0.876 31 L CB 0.590 42.619 42.059 -0.049 0.000 1.489 31 L HN 0.609 nan 8.230 nan 0.000 0.412 32 W N 0.230 121.509 121.300 -0.035 0.000 2.475 32 W HA 0.693 5.220 4.660 -0.221 0.000 0.320 32 W C -0.398 176.117 176.519 -0.006 0.000 1.022 32 W CA 0.149 57.483 57.345 -0.019 0.000 1.240 32 W CB 1.812 31.261 29.460 -0.018 0.000 1.328 32 W HN 0.515 nan 8.180 nan 0.000 0.439 33 E N 2.306 122.614 120.200 0.180 0.000 2.210 33 E HA 0.332 4.549 4.350 -0.221 0.000 0.266 33 E C 0.406 177.099 176.600 0.155 0.000 0.883 33 E CA -0.285 56.198 56.400 0.138 0.000 0.761 33 E CB 1.435 31.173 29.700 0.062 0.000 1.156 33 E HN 0.393 nan 8.360 nan 0.000 0.412 34 E N 2.356 122.637 120.200 0.136 0.000 3.289 34 E HA -0.274 3.943 4.350 -0.221 0.000 0.386 34 E C 0.294 177.013 176.600 0.198 0.000 1.526 34 E CA 2.356 58.831 56.400 0.125 0.000 1.519 34 E CB -1.341 28.412 29.700 0.088 0.000 1.657 34 E HN 0.639 nan 8.360 nan 0.000 0.479 35 G N 0.723 109.646 108.800 0.204 0.000 4.044 35 G HA2 0.366 4.193 3.960 -0.221 0.000 0.297 35 G HA3 0.366 4.193 3.960 -0.221 0.000 0.297 35 G C -0.616 174.515 174.900 0.385 0.000 1.101 35 G CA 0.085 45.370 45.100 0.309 0.000 0.884 35 G HN 0.139 nan 8.290 nan 0.000 0.538 36 E N 0.468 120.825 120.200 0.261 0.000 2.199 36 E HA 0.231 4.449 4.350 -0.221 0.000 0.269 36 E C -1.056 175.334 176.600 -0.351 0.000 0.899 36 E CA -0.508 55.886 56.400 -0.009 0.000 0.772 36 E CB 2.507 32.192 29.700 -0.024 0.000 1.155 36 E HN 0.227 nan 8.360 nan 0.000 0.408 37 E N 3.107 122.868 120.200 -0.733 0.000 2.130 37 E HA 0.192 4.409 4.350 -0.221 0.000 0.284 37 E C -0.773 175.537 176.600 -0.483 0.000 1.018 37 E CA -0.624 55.164 56.400 -1.020 0.000 0.817 37 E CB 0.542 29.551 29.700 -1.152 0.000 1.078 37 E HN 0.125 nan 8.360 nan 0.000 0.396 38 L N 3.167 124.169 121.223 -0.369 0.000 2.375 38 L HA 0.497 4.704 4.340 -0.221 0.000 0.268 38 L C 0.012 176.772 176.870 -0.183 0.000 1.058 38 L CA -0.177 54.538 54.840 -0.209 0.000 0.803 38 L CB 1.237 43.218 42.059 -0.130 0.000 1.212 38 L HN 0.667 nan 8.230 nan 0.000 0.451 39 E N 1.055 121.181 120.200 -0.124 0.000 2.290 39 E HA 0.485 4.702 4.350 -0.221 0.000 0.274 39 E C -1.829 174.733 176.600 -0.064 0.000 0.889 39 E CA -0.653 55.690 56.400 -0.095 0.000 0.760 39 E CB 2.052 31.698 29.700 -0.091 0.000 1.206 39 E HN 0.209 nan 8.360 nan 0.000 0.419 40 L N 4.084 125.277 121.223 -0.050 0.000 2.333 40 L HA 0.497 4.705 4.340 -0.221 0.000 0.280 40 L C -0.899 175.954 176.870 -0.028 0.000 1.004 40 L CA -0.922 53.897 54.840 -0.034 0.000 0.820 40 L CB 1.709 43.752 42.059 -0.026 0.000 1.247 40 L HN 0.357 nan 8.230 nan 0.000 0.416 41 V N 3.119 123.019 119.914 -0.023 0.000 2.495 41 V HA 0.561 4.549 4.120 -0.221 0.000 0.298 41 V C -0.318 175.768 176.094 -0.013 0.000 1.031 41 V CA -0.738 61.551 62.300 -0.018 0.000 0.871 41 V CB 2.090 33.901 31.823 -0.019 0.000 0.988 41 V HN 0.758 nan 8.190 nan 0.000 0.432 42 E N 3.731 123.925 120.200 -0.009 0.000 2.256 42 E HA 0.619 4.836 4.350 -0.221 0.000 0.268 42 E C -1.342 175.256 176.600 -0.003 0.000 0.877 42 E CA -0.769 55.628 56.400 -0.005 0.000 0.757 42 E CB 1.945 31.644 29.700 -0.003 0.000 1.183 42 E HN 0.642 nan 8.360 nan 0.000 0.418 43 K N 1.621 122.019 120.400 -0.004 0.000 2.426 43 K HA 0.633 4.820 4.320 -0.221 0.000 0.251 43 K C -1.431 175.166 176.600 -0.005 0.000 0.941 43 K CA -0.750 55.535 56.287 -0.004 0.000 0.808 43 K CB 2.125 34.622 32.500 -0.005 0.000 1.265 43 K HN 0.664 nan 8.250 nan 0.000 0.432 44 S N -0.652 115.044 115.700 -0.006 0.000 2.656 44 S HA 0.210 4.547 4.470 -0.221 0.000 0.265 44 S C -0.864 173.724 174.600 -0.021 0.000 1.110 44 S CA -1.094 57.098 58.200 -0.013 0.000 0.821 44 S CB 0.100 63.293 63.200 -0.013 0.000 1.099 44 S HN 0.638 nan 8.310 nan 0.000 0.471 45 c N 2.004 120.582 118.600 -0.037 0.000 2.648 45 c HA 0.709 5.146 4.570 -0.221 0.000 0.415 45 c C 1.245 175.280 174.090 -0.091 0.000 1.366 45 c CA 0.348 56.642 56.329 -0.059 0.000 1.756 45 c CB -0.487 41.980 42.510 -0.071 0.000 2.549 45 c HN 0.910 nan 8.230 nan 0.000 0.597 46 T N 1.291 115.795 114.554 -0.084 0.000 2.883 46 T HA 0.466 4.683 4.350 -0.221 0.000 0.284 46 T C -0.472 174.147 174.700 -0.134 0.000 1.041 46 T CA -0.514 61.528 62.100 -0.097 0.000 1.007 46 T CB 0.645 69.540 68.868 0.045 0.000 1.220 46 T HN 0.765 nan 8.240 nan 0.000 0.552 47 H N 0.424 119.501 119.070 0.012 0.000 2.546 47 H HA 0.333 4.756 4.556 -0.221 0.000 0.365 47 H C 1.806 177.141 175.328 0.013 0.000 1.220 47 H CA 0.399 56.455 56.048 0.013 0.000 1.386 47 H CB 0.812 30.583 29.762 0.014 0.000 1.510 47 H HN 0.669 nan 8.280 nan 0.000 0.591 48 S N 0.660 116.442 115.700 0.137 0.000 2.392 48 S HA -0.267 4.071 4.470 -0.221 0.000 0.225 48 S C 1.181 175.823 174.600 0.070 0.000 1.041 48 S CA 1.591 59.836 58.200 0.076 0.000 1.100 48 S CB -0.426 62.809 63.200 0.058 0.000 1.029 48 S HN 0.703 nan 8.310 nan 0.000 0.424 49 E N 2.507 122.748 120.200 0.069 0.000 1.999 49 E HA 0.220 4.438 4.350 -0.221 0.000 0.296 49 E C -0.808 175.831 176.600 0.065 0.000 1.187 49 E CA -0.007 56.425 56.400 0.052 0.000 1.229 49 E CB -0.127 29.589 29.700 0.028 0.000 1.131 49 E HN 0.294 nan 8.360 nan 0.000 0.478 50 K N 0.974 121.416 120.400 0.069 0.000 2.477 50 K HA 0.502 4.690 4.320 -0.221 0.000 0.255 50 K C -0.402 176.227 176.600 0.049 0.000 0.952 50 K CA -0.790 55.536 56.287 0.064 0.000 0.826 50 K CB 1.816 34.365 32.500 0.080 0.000 1.331 50 K HN 0.343 nan 8.250 nan 0.000 0.437 51 T N -1.950 112.623 114.554 0.032 0.000 2.838 51 T HA 0.390 4.607 4.350 -0.221 0.000 0.292 51 T C -0.278 174.438 174.700 0.027 0.000 1.113 51 T CA -0.978 61.142 62.100 0.032 0.000 1.008 51 T CB 0.809 69.691 68.868 0.024 0.000 1.259 51 T HN 0.277 nan 8.240 nan 0.000 0.520 52 N N 2.503 121.247 118.700 0.074 0.000 2.411 52 N HA 0.205 4.812 4.740 -0.221 0.000 0.261 52 N C 0.096 175.663 175.510 0.095 0.000 1.248 52 N CA 0.026 53.139 53.050 0.106 0.000 0.885 52 N CB 0.044 38.629 38.487 0.162 0.000 1.062 52 N HN 0.699 nan 8.380 nan 0.000 0.471 53 R N -0.254 120.271 120.500 0.041 0.000 2.698 53 R HA 0.645 4.853 4.340 -0.221 0.000 0.275 53 R C -1.222 175.091 176.300 0.022 0.000 1.001 53 R CA -0.723 55.353 56.100 -0.040 0.000 0.896 53 R CB 1.162 31.351 30.300 -0.185 0.000 1.218 53 R HN 0.265 nan 8.270 nan 0.000 0.462 54 T N 2.691 117.266 114.554 0.034 0.000 2.900 54 T HA 0.573 4.790 4.350 -0.221 0.000 0.295 54 T C -1.466 173.256 174.700 0.036 0.000 1.044 54 T CA -0.702 61.433 62.100 0.059 0.000 0.995 54 T CB 1.399 70.336 68.868 0.115 0.000 1.072 54 T HN 0.443 nan 8.240 nan 0.000 0.473 55 L N 3.197 124.446 121.223 0.044 0.000 2.526 55 L HA 0.751 4.958 4.340 -0.221 0.000 0.263 55 L C -1.311 175.602 176.870 0.071 0.000 0.943 55 L CA -0.419 54.463 54.840 0.071 0.000 0.859 55 L CB 1.941 44.051 42.059 0.086 0.000 1.313 55 L HN 0.886 nan 8.230 nan 0.000 0.406 56 S N 3.245 119.007 115.700 0.104 0.000 2.537 56 S HA 0.794 5.132 4.470 -0.221 0.000 0.270 56 S C -1.532 173.154 174.600 0.144 0.000 1.142 56 S CA -0.609 57.612 58.200 0.035 0.000 0.870 56 S CB 2.065 65.270 63.200 0.008 0.000 1.112 56 S HN 0.659 nan 8.310 nan 0.000 0.466 57 Y N -0.712 119.618 120.300 0.050 0.000 2.544 57 Y HA 0.661 5.079 4.550 -0.221 0.000 0.342 57 Y C -0.248 175.684 175.900 0.053 0.000 1.062 57 Y CA -1.411 56.718 58.100 0.048 0.000 1.023 57 Y CB 0.912 39.398 38.460 0.043 0.000 1.308 57 Y HN 0.767 nan 8.280 nan 0.000 0.457 58 R N 1.173 121.781 120.500 0.180 0.000 2.619 58 R HA 0.064 4.271 4.340 -0.221 0.000 0.268 58 R C -0.239 176.151 176.300 0.150 0.000 0.990 58 R CA 1.393 57.562 56.100 0.115 0.000 1.092 58 R CB 0.585 30.947 30.300 0.103 0.000 0.935 58 R HN 1.095 nan 8.270 nan 0.000 0.415 59 T N -0.170 114.428 114.554 0.073 0.000 3.105 59 T HA 0.176 4.393 4.350 -0.221 0.000 0.257 59 T C 0.715 175.435 174.700 0.033 0.000 0.949 59 T CA 0.661 62.812 62.100 0.086 0.000 0.959 59 T CB 0.752 69.671 68.868 0.086 0.000 1.205 59 T HN 0.775 nan 8.240 nan 0.000 0.496 60 G N -0.400 108.380 108.800 -0.033 0.000 4.657 60 G HA2 0.481 4.308 3.960 -0.221 0.000 0.213 60 G HA3 0.481 4.308 3.960 -0.221 0.000 0.213 60 G C 0.787 175.610 174.900 -0.129 0.000 0.912 60 G CA 0.300 45.354 45.100 -0.078 0.000 0.815 60 G HN 1.140 nan 8.290 nan 0.000 0.384 61 L N -0.977 120.183 121.223 -0.105 0.000 2.462 61 L HA -0.144 4.064 4.340 -0.221 0.000 0.463 61 L C 1.131 177.901 176.870 -0.166 0.000 0.716 61 L CA 2.037 56.810 54.840 -0.112 0.000 2.997 61 L CB -2.099 nan 42.059 nan 0.000 0.811 61 L HN 0.456 nan 8.230 nan 0.000 0.710 62 K N 1.456 121.665 120.400 -0.318 0.000 2.440 62 K HA 0.607 4.795 4.320 -0.221 0.000 0.270 62 K C 0.233 176.793 176.600 -0.067 0.000 0.980 62 K CA 0.800 56.847 56.287 -0.400 0.000 0.953 62 K CB 0.586 32.513 32.500 -0.954 0.000 0.925 62 K HN 1.204 nan 8.250 nan 0.000 0.497 63 I N -2.703 117.924 120.570 0.095 0.000 3.002 63 I HA 0.372 4.410 4.170 -0.221 0.000 0.310 63 I C -0.663 175.464 176.117 0.017 0.000 1.087 63 I CA -0.854 60.466 61.300 0.033 0.000 1.017 63 I CB 2.473 40.477 38.000 0.006 0.000 1.226 63 I HN 0.226 nan 8.210 nan 0.000 0.443 64 T N 2.700 117.107 114.554 -0.245 0.000 2.743 64 T HA 0.332 4.549 4.350 -0.221 0.000 0.292 64 T C -0.290 174.215 174.700 -0.326 0.000 0.972 64 T CA -0.192 61.703 62.100 -0.340 0.000 0.967 64 T CB 0.708 69.192 68.868 -0.639 0.000 0.926 64 T HN 0.636 nan 8.240 nan 0.000 0.459 65 S N 3.425 119.038 115.700 -0.146 0.000 2.475 65 S HA 0.771 5.109 4.470 -0.221 0.000 0.298 65 S C -1.107 173.457 174.600 -0.059 0.000 1.119 65 S CA -0.793 57.358 58.200 -0.082 0.000 1.085 65 S CB 0.652 63.834 63.200 -0.030 0.000 1.028 65 S HN 0.518 nan 8.310 nan 0.000 0.489 66 L N 4.292 125.499 121.223 -0.027 0.000 2.436 66 L HA 0.752 4.959 4.340 -0.221 0.000 0.268 66 L C -0.995 175.879 176.870 0.007 0.000 0.974 66 L CA 0.194 55.030 54.840 -0.007 0.000 0.826 66 L CB 1.890 43.955 42.059 0.010 0.000 1.291 66 L HN 0.711 nan 8.230 nan 0.000 0.406 67 T N 3.740 118.297 114.554 0.005 0.000 2.916 67 T HA 0.500 4.718 4.350 -0.221 0.000 0.298 67 T C -1.232 173.475 174.700 0.011 0.000 1.031 67 T CA -0.469 61.638 62.100 0.012 0.000 0.993 67 T CB 1.761 70.636 68.868 0.011 0.000 1.045 67 T HN 0.614 nan 8.240 nan 0.000 0.454 68 E N 2.200 122.409 120.200 0.016 0.000 2.216 68 E HA 0.575 4.793 4.350 -0.221 0.000 0.260 68 E C -0.978 175.636 176.600 0.023 0.000 0.880 68 E CA -0.760 55.648 56.400 0.014 0.000 0.765 68 E CB 1.230 30.935 29.700 0.008 0.000 1.174 68 E HN 0.522 nan 8.360 nan 0.000 0.417 69 V N 1.397 121.323 119.914 0.021 0.000 2.555 69 V HA 0.734 4.721 4.120 -0.221 0.000 0.302 69 V C -0.511 175.596 176.094 0.022 0.000 1.038 69 V CA -0.790 61.524 62.300 0.024 0.000 0.887 69 V CB 1.543 33.377 31.823 0.018 0.000 0.991 69 V HN 0.394 nan 8.190 nan 0.000 0.434 70 V N 4.213 124.143 119.914 0.026 0.000 2.864 70 V HA 0.915 4.902 4.120 -0.221 0.000 0.314 70 V C -0.301 175.806 176.094 0.021 0.000 1.073 70 V CA 0.121 62.436 62.300 0.024 0.000 0.956 70 V CB 1.953 33.795 31.823 0.032 0.000 1.023 70 V HN 1.583 nan 8.190 nan 0.000 0.435 71 c N 2.108 120.717 118.600 0.016 0.000 3.239 71 c HA 0.756 5.193 4.570 -0.221 0.000 0.329 71 c C 0.728 174.824 174.090 0.009 0.000 1.252 71 c CA -0.154 56.182 56.329 0.012 0.000 1.323 71 c CB 1.091 43.606 42.510 0.008 0.000 1.663 71 c HN 1.102 nan 8.230 nan 0.000 0.487 72 G N 0.634 109.439 108.800 0.008 0.000 3.434 72 G HA2 0.457 4.284 3.960 -0.221 0.000 0.258 72 G HA3 0.457 4.284 3.960 -0.221 0.000 0.258 72 G C -0.115 174.787 174.900 0.003 0.000 1.128 72 G CA -0.024 45.080 45.100 0.006 0.000 0.792 72 G HN 0.704 nan 8.290 nan 0.000 0.539 73 L N 0.213 121.437 121.223 0.002 0.000 2.334 73 L HA 0.389 4.596 4.340 -0.221 0.000 0.273 73 L C -0.544 176.325 176.870 -0.002 0.000 1.013 73 L CA -1.229 53.611 54.840 0.000 0.000 0.816 73 L CB 1.714 43.773 42.059 0.001 0.000 1.278 73 L HN -0.112 nan 8.230 nan 0.000 0.431 74 D N 3.336 123.734 120.400 -0.003 0.000 2.520 74 D HA 0.049 4.556 4.640 -0.221 0.000 0.243 74 D C 0.874 177.172 176.300 -0.004 0.000 1.160 74 D CA 0.653 54.651 54.000 -0.004 0.000 0.877 74 D CB 0.680 41.478 40.800 -0.004 0.000 1.150 74 D HN 0.479 nan 8.370 nan 0.000 0.494 75 L N 1.750 122.970 121.223 -0.005 0.000 3.839 75 L HA -0.328 3.879 4.340 -0.221 0.000 0.416 75 L C 1.731 178.599 176.870 -0.004 0.000 1.195 75 L CA 0.083 54.920 54.840 -0.005 0.000 0.946 75 L CB -2.174 39.883 42.059 -0.005 0.000 1.891 75 L HN 0.629 nan 8.230 nan 0.000 0.963 76 c N -1.851 116.747 118.600 -0.003 0.000 2.546 76 c HA 0.127 4.564 4.570 -0.221 0.000 0.275 76 c C 1.639 175.728 174.090 -0.001 0.000 1.393 76 c CA 0.208 56.536 56.329 -0.001 0.000 1.703 76 c CB -1.373 41.138 42.510 0.000 0.000 1.710 76 c HN 0.760 nan 8.230 nan 0.000 0.581 77 N N 0.557 119.256 118.700 -0.002 0.000 2.671 77 N HA 0.108 4.715 4.740 -0.221 0.000 0.303 77 N C -0.658 174.850 175.510 -0.004 0.000 1.351 77 N CA -0.082 52.967 53.050 -0.002 0.000 0.991 77 N CB -0.531 37.955 38.487 -0.003 0.000 1.307 77 N HN 0.668 nan 8.380 nan 0.000 0.512 78 Q N 0.604 120.402 119.800 -0.004 0.000 2.490 78 Q HA 0.360 4.567 4.340 -0.221 0.000 0.226 78 Q C 0.972 176.969 176.000 -0.005 0.000 1.132 78 Q CA -0.586 55.214 55.803 -0.005 0.000 0.928 78 Q CB 0.677 29.412 28.738 -0.005 0.000 1.299 78 Q HN 0.513 nan 8.270 nan 0.000 0.528 90 S N 2.989 118.621 115.700 -0.113 0.000 2.485 90 S HA 0.646 4.983 4.470 -0.221 0.000 0.312 90 S C 0.049 174.419 174.600 -0.384 0.000 1.102 90 S CA -0.783 57.284 58.200 -0.221 0.000 1.066 90 S CB 0.376 63.505 63.200 -0.119 0.000 1.102 90 S HN 0.618 nan 8.310 nan 0.000 0.519 91 R N 1.800 121.998 120.500 -0.503 0.000 2.854 91 R HA 0.605 4.812 4.340 -0.221 0.000 0.271 91 R C -0.831 175.076 176.300 -0.655 0.000 0.996 91 R CA -0.644 55.195 56.100 -0.436 0.000 0.961 91 R CB 0.879 31.075 30.300 -0.175 0.000 1.182 91 R HN 0.609 nan 8.270 nan 0.000 0.479 92 Y N -0.551 119.750 120.300 0.002 0.000 2.380 92 Y HA 0.342 4.759 4.550 -0.221 0.000 0.135 92 Y C 0.564 176.467 175.900 0.004 0.000 1.656 92 Y CA -0.612 57.488 58.100 -0.000 0.000 1.574 92 Y CB 0.108 38.564 38.460 -0.006 0.000 1.137 92 Y HN 0.156 nan 8.280 nan 0.000 0.310 93 L N 2.903 124.257 121.223 0.219 0.000 2.462 93 L HA 0.088 4.295 4.340 -0.221 0.000 0.272 93 L C 0.087 177.010 176.870 0.088 0.000 1.166 93 L CA 0.205 55.114 54.840 0.115 0.000 0.880 93 L CB 0.692 42.802 42.059 0.086 0.000 1.142 93 L HN 0.576 nan 8.230 nan 0.000 0.473 94 E N 3.854 124.092 120.200 0.063 0.000 2.259 94 E HA 0.234 4.451 4.350 -0.221 0.000 0.281 94 E C -1.330 175.303 176.600 0.054 0.000 1.037 94 E CA -0.532 55.899 56.400 0.051 0.000 0.854 94 E CB 0.773 30.495 29.700 0.036 0.000 1.051 94 E HN 0.583 nan 8.360 nan 0.000 0.409 95 c N 4.815 123.450 118.600 0.059 0.000 2.802 95 c HA 0.446 4.884 4.570 -0.221 0.000 0.307 95 c C -0.388 173.741 174.090 0.065 0.000 1.222 95 c CA -1.098 55.268 56.329 0.062 0.000 1.580 95 c CB 0.951 43.501 42.510 0.068 0.000 2.119 95 c HN 0.688 nan 8.230 nan 0.000 0.479 96 I N 2.457 123.067 120.570 0.067 0.000 2.648 96 I HA 0.263 4.301 4.170 -0.221 0.000 0.284 96 I C 0.612 176.771 176.117 0.070 0.000 1.153 96 I CA 1.083 62.424 61.300 0.069 0.000 1.426 96 I CB 0.623 38.665 38.000 0.069 0.000 1.381 96 I HN 0.702 nan 8.210 nan 0.000 0.571 97 S N 6.053 121.796 115.700 0.072 0.000 2.594 97 S HA 0.776 5.113 4.470 -0.221 0.000 0.296 97 S C -0.631 174.011 174.600 0.071 0.000 1.124 97 S CA -0.401 57.852 58.200 0.088 0.000 1.011 97 S CB 0.671 63.941 63.200 0.116 0.000 1.016 97 S HN 0.880 nan 8.310 nan 0.000 0.485 98 c N 1.027 119.659 118.600 0.054 0.000 3.259 98 c HA 0.930 5.367 4.570 -0.221 0.000 0.344 98 c C 1.022 175.105 174.090 -0.012 0.000 1.401 98 c CA 0.049 56.397 56.329 0.031 0.000 1.219 98 c CB 0.446 42.963 42.510 0.012 0.000 1.521 98 c HN 1.855 nan 8.230 nan 0.000 0.455 99 G N 0.826 109.619 108.800 -0.011 0.000 2.179 99 G HA2 0.051 3.878 3.960 -0.221 0.000 0.220 99 G HA3 0.051 3.878 3.960 -0.221 0.000 0.220 99 G C 0.060 174.911 174.900 -0.081 0.000 0.990 99 G CA 0.782 45.854 45.100 -0.046 0.000 0.646 99 G HN 2.349 nan 8.290 nan 0.000 0.517 100 S N -0.109 115.584 115.700 -0.011 0.000 2.608 100 S HA 0.639 4.977 4.470 -0.221 0.000 0.261 100 S C 1.660 176.309 174.600 0.082 0.000 1.314 100 S CA 1.025 59.277 58.200 0.087 0.000 0.992 100 S CB 1.562 64.917 63.200 0.257 0.000 0.935 100 S HN 1.297 nan 8.310 nan 0.000 0.564 101 S N 1.209 116.977 115.700 0.114 0.000 2.425 101 S HA -0.261 4.076 4.470 -0.221 0.000 0.256 101 S C 0.722 175.359 174.600 0.062 0.000 1.101 101 S CA 2.156 60.406 58.200 0.083 0.000 1.188 101 S CB -1.074 62.181 63.200 0.092 0.000 1.085 101 S HN 0.973 nan 8.310 nan 0.000 0.439 102 D N -0.435 120.003 120.400 0.063 0.000 2.861 102 D HA 0.395 4.903 4.640 -0.221 0.000 0.357 102 D C -0.589 175.738 176.300 0.044 0.000 1.250 102 D CA -0.224 53.804 54.000 0.047 0.000 0.802 102 D CB 0.368 41.192 40.800 0.040 0.000 1.141 102 D HN 0.307 nan 8.370 nan 0.000 0.489 103 M N 1.040 120.668 119.600 0.046 0.000 2.167 103 M HA 0.239 4.586 4.480 -0.221 0.000 0.218 103 M C -1.542 174.776 176.300 0.030 0.000 0.968 103 M CA -0.137 55.185 55.300 0.036 0.000 1.004 103 M CB 1.415 34.040 32.600 0.041 0.000 2.485 103 M HN -0.126 nan 8.290 nan 0.000 0.404 104 S N 1.282 116.998 115.700 0.027 0.000 2.562 104 S HA 0.078 4.415 4.470 -0.221 0.000 0.281 104 S C 1.301 175.907 174.600 0.011 0.000 1.333 104 S CA -0.555 57.663 58.200 0.031 0.000 1.052 104 S CB 0.699 63.922 63.200 0.038 0.000 0.884 104 S HN 0.882 nan 8.310 nan 0.000 0.506 105 c N 1.907 120.517 118.600 0.017 0.000 2.422 105 c HA -0.105 4.332 4.570 -0.221 0.000 0.279 105 c C 2.273 176.315 174.090 -0.080 0.000 1.305 105 c CA 0.768 57.080 56.329 -0.027 0.000 1.757 105 c CB -1.595 40.911 42.510 -0.007 0.000 1.962 105 c HN 1.017 nan 8.230 nan 0.000 0.499 106 E N 0.164 120.322 120.200 -0.069 0.000 2.510 106 E HA -0.175 4.042 4.350 -0.221 0.000 0.202 106 E C 1.908 178.472 176.600 -0.060 0.000 1.072 106 E CA 0.837 57.189 56.400 -0.081 0.000 0.883 106 E CB -0.166 29.512 29.700 -0.037 0.000 0.818 106 E HN 0.620 nan 8.360 nan 0.000 0.548 107 R N -0.701 119.769 120.500 -0.051 0.000 2.635 107 R HA 0.175 4.382 4.340 -0.221 0.000 0.241 107 R C 0.251 176.523 176.300 -0.047 0.000 0.941 107 R CA 0.506 56.584 56.100 -0.038 0.000 1.014 107 R CB 1.471 31.765 30.300 -0.011 0.000 1.517 107 R HN 0.153 nan 8.270 nan 0.000 0.594 108 G N 0.288 109.052 108.800 -0.060 0.000 4.341 108 G HA2 0.152 3.979 3.960 -0.221 0.000 0.251 108 G HA3 0.152 3.979 3.960 -0.221 0.000 0.251 108 G C -0.039 174.809 174.900 -0.087 0.000 1.036 108 G CA -0.466 44.599 45.100 -0.059 0.000 0.708 108 G HN 0.023 nan 8.290 nan 0.000 0.510 109 R N 0.095 120.477 120.500 -0.197 0.000 2.316 109 R HA 0.054 4.261 4.340 -0.221 0.000 0.202 109 R C -0.071 176.107 176.300 -0.204 0.000 1.029 109 R CA 0.511 56.473 56.100 -0.229 0.000 1.018 109 R CB 0.075 30.188 30.300 -0.311 0.000 0.888 109 R HN 0.359 nan 8.270 nan 0.000 0.471 110 H N 0.487 119.560 119.070 0.005 0.000 2.587 110 H HA 0.413 4.837 4.556 -0.221 0.000 0.325 110 H C -0.928 174.406 175.328 0.010 0.000 1.012 110 H CA -0.599 55.453 56.048 0.007 0.000 1.213 110 H CB 1.453 31.217 29.762 0.003 0.000 1.431 110 H HN -0.026 nan 8.280 nan 0.000 0.492 111 Q N 2.072 121.950 119.800 0.129 0.000 3.407 111 Q HA 0.166 4.374 4.340 -0.221 0.000 0.154 111 Q C -1.563 174.477 176.000 0.067 0.000 0.963 111 Q CA -0.178 55.670 55.803 0.075 0.000 1.285 111 Q CB 0.339 29.111 28.738 0.056 0.000 1.608 111 Q HN 0.695 nan 8.270 nan 0.000 0.616 112 S N 2.559 118.292 115.700 0.055 0.000 2.664 112 S HA 0.956 5.293 4.470 -0.221 0.000 0.304 112 S C -1.199 173.429 174.600 0.047 0.000 1.099 112 S CA -0.862 57.369 58.200 0.052 0.000 1.003 112 S CB 1.945 65.170 63.200 0.042 0.000 1.092 112 S HN 0.704 nan 8.310 nan 0.000 0.525 113 L N 0.837 122.091 121.223 0.051 0.000 2.493 113 L HA 0.471 4.679 4.340 -0.221 0.000 0.265 113 L C -1.331 175.569 176.870 0.050 0.000 0.954 113 L CA -0.330 54.538 54.840 0.048 0.000 0.844 113 L CB 1.928 44.025 42.059 0.064 0.000 1.302 113 L HN 0.723 nan 8.230 nan 0.000 0.405 114 Q N 3.453 123.277 119.800 0.039 0.000 2.267 114 Q HA 0.410 4.618 4.340 -0.221 0.000 0.255 114 Q C -0.690 175.351 176.000 0.068 0.000 0.923 114 Q CA -0.653 55.178 55.803 0.045 0.000 0.925 114 Q CB 1.330 30.076 28.738 0.014 0.000 1.195 114 Q HN 0.727 nan 8.270 nan 0.000 0.417 115 c N 2.140 120.804 118.600 0.106 0.000 2.644 115 c HA 0.124 4.562 4.570 -0.221 0.000 0.417 115 c C 1.607 175.827 174.090 0.218 0.000 1.304 115 c CA -0.319 56.092 56.329 0.137 0.000 2.035 115 c CB -0.131 42.457 42.510 0.130 0.000 2.673 115 c HN 0.908 nan 8.230 nan 0.000 0.602 116 R N 0.583 121.196 120.500 0.188 0.000 2.265 116 R HA 0.087 4.294 4.340 -0.221 0.000 0.194 116 R C 0.461 176.957 176.300 0.326 0.000 0.931 116 R CA 0.297 56.530 56.100 0.221 0.000 1.032 116 R CB 0.152 30.519 30.300 0.111 0.000 0.980 116 R HN 0.593 nan 8.270 nan 0.000 0.497 117 S N 1.153 116.953 115.700 0.167 0.000 2.565 117 S HA 0.215 4.552 4.470 -0.221 0.000 0.290 117 S C -1.863 172.500 174.600 -0.396 0.000 1.150 117 S CA -1.424 56.740 58.200 -0.059 0.000 1.058 117 S CB 1.854 65.006 63.200 -0.080 0.000 1.032 117 S HN 0.007 nan 8.310 nan 0.000 0.510 118 P HA 0.001 nan 4.420 nan 0.000 0.227 118 P C 0.384 177.420 177.300 -0.440 0.000 1.161 118 P CA 0.717 63.219 63.100 -0.997 0.000 0.788 118 P CB 0.171 31.263 31.700 -1.013 0.000 0.822 119 E N 0.644 120.618 120.200 -0.377 0.000 2.285 119 E HA -0.064 4.153 4.350 -0.221 0.000 0.194 119 E C 0.917 177.385 176.600 -0.221 0.000 0.997 119 E CA 0.185 56.366 56.400 -0.365 0.000 0.845 119 E CB -0.197 29.133 29.700 -0.616 0.000 0.782 119 E HN 0.560 nan 8.360 nan 0.000 0.491 120 E N 1.696 121.819 120.200 -0.129 0.000 2.373 120 E HA 0.155 4.373 4.350 -0.221 0.000 0.263 120 E C -0.320 176.297 176.600 0.028 0.000 1.073 120 E CA -0.206 56.199 56.400 0.009 0.000 0.894 120 E CB 0.894 30.620 29.700 0.044 0.000 1.008 120 E HN -0.012 nan 8.360 nan 0.000 0.420 121 Q N 0.775 120.613 119.800 0.062 0.000 2.418 121 Q HA 0.396 4.603 4.340 -0.221 0.000 0.276 121 Q C -0.949 175.083 176.000 0.054 0.000 1.081 121 Q CA -1.049 54.786 55.803 0.052 0.000 0.864 121 Q CB 2.151 30.921 28.738 0.054 0.000 1.384 121 Q HN 0.631 nan 8.270 nan 0.000 0.467 122 c N 1.272 119.903 118.600 0.051 0.000 2.601 122 c HA 0.442 4.879 4.570 -0.221 0.000 0.409 122 c C 0.004 174.122 174.090 0.047 0.000 1.293 122 c CA -0.506 55.855 56.329 0.054 0.000 2.101 122 c CB -0.824 41.719 42.510 0.055 0.000 2.639 122 c HN 0.528 nan 8.230 nan 0.000 0.592 123 L N 2.318 123.571 121.223 0.049 0.000 2.346 123 L HA 0.518 4.725 4.340 -0.221 0.000 0.274 123 L C -0.676 176.222 176.870 0.046 0.000 1.007 123 L CA -0.042 54.820 54.840 0.037 0.000 0.818 123 L CB 1.689 43.766 42.059 0.030 0.000 1.284 123 L HN 0.610 nan 8.230 nan 0.000 0.424 124 D N 1.888 122.319 120.400 0.052 0.000 2.620 124 D HA 0.407 4.914 4.640 -0.221 0.000 0.252 124 D C -1.456 174.888 176.300 0.073 0.000 1.207 124 D CA -0.114 53.932 54.000 0.076 0.000 0.884 124 D CB 2.243 43.116 40.800 0.122 0.000 1.262 124 D HN 0.162 nan 8.370 nan 0.000 0.552 125 V N 4.609 124.551 119.914 0.045 0.000 2.444 125 V HA 0.793 4.781 4.120 -0.221 0.000 0.294 125 V C -1.367 174.740 176.094 0.022 0.000 1.022 125 V CA -0.511 61.797 62.300 0.015 0.000 0.850 125 V CB 1.508 33.309 31.823 -0.036 0.000 0.992 125 V HN 0.340 nan 8.190 nan 0.000 0.426 126 V N 5.732 125.649 119.914 0.004 0.000 2.735 126 V HA 0.831 4.819 4.120 -0.221 0.000 0.310 126 V C -0.397 175.569 176.094 -0.213 0.000 1.061 126 V CA 0.191 62.460 62.300 -0.051 0.000 0.913 126 V CB 2.522 34.402 31.823 0.094 0.000 1.005 126 V HN 1.029 nan 8.190 nan 0.000 0.428 127 T N 5.992 120.388 114.554 -0.263 0.000 2.840 127 T HA 0.488 4.706 4.350 -0.221 0.000 0.287 127 T C -1.261 173.210 174.700 -0.383 0.000 0.991 127 T CA -0.190 61.695 62.100 -0.358 0.000 0.964 127 T CB 0.321 69.053 68.868 -0.227 0.000 0.954 127 T HN 0.895 nan 8.240 nan 0.000 0.438 128 H N 2.152 120.906 119.070 -0.527 0.000 2.572 128 H HA 0.400 4.824 4.556 -0.219 0.000 0.359 128 H C -1.554 173.486 175.328 -0.480 0.000 1.134 128 H CA -0.940 54.925 56.048 -0.304 0.000 1.187 128 H CB 1.262 31.070 29.762 0.076 0.000 1.597 128 H HN 0.631 nan 8.280 nan 0.000 0.524 129 W N 5.495 126.452 121.300 -0.572 0.000 2.294 129 W HA 0.342 4.870 4.660 -0.220 0.000 0.314 129 W C -0.416 175.752 176.519 -0.584 0.000 1.044 129 W CA -0.867 56.248 57.345 -0.385 0.000 1.284 129 W CB 0.328 29.678 29.460 -0.183 0.000 1.231 129 W HN 0.369 nan 8.180 nan 0.000 0.419 130 I N 4.141 124.640 120.570 -0.119 0.000 2.664 130 I HA -0.120 3.917 4.170 -0.221 0.000 0.284 130 I C 1.047 177.204 176.117 0.067 0.000 1.154 130 I CA 0.824 62.131 61.300 0.011 0.000 1.402 130 I CB -0.639 37.423 38.000 0.105 0.000 1.395 130 I HN 0.547 nan 8.210 nan 0.000 0.545 140 D N 0.458 120.789 120.400 -0.114 0.000 2.253 140 D HA 0.277 4.784 4.640 -0.221 0.000 0.249 140 D C -0.328 176.157 176.300 0.309 0.000 1.049 140 D CA -0.357 53.698 54.000 0.091 0.000 0.929 140 D CB 0.736 41.571 40.800 0.058 0.000 1.176 140 D HN 0.162 nan 8.370 nan 0.000 0.437 141 D N -0.299 120.264 120.400 0.270 0.000 2.384 141 D HA 0.313 4.820 4.640 -0.221 0.000 0.244 141 D C -0.119 176.156 176.300 -0.042 0.000 1.251 141 D CA -0.077 54.022 54.000 0.165 0.000 0.961 141 D CB 0.575 41.471 40.800 0.160 0.000 1.116 141 D HN 0.348 nan 8.370 nan 0.000 0.484 142 R N 0.432 120.723 120.500 -0.349 0.000 2.604 142 R HA 0.328 4.535 4.340 -0.221 0.000 0.281 142 R C -1.568 174.304 176.300 -0.714 0.000 1.020 142 R CA -0.554 55.329 56.100 -0.362 0.000 0.899 142 R CB 1.128 31.348 30.300 -0.132 0.000 1.205 142 R HN 0.572 nan 8.270 nan 0.000 0.450 143 H N 4.718 123.781 119.070 -0.012 0.000 2.771 143 H HA 0.455 4.879 4.556 -0.220 0.000 0.361 143 H C -1.208 174.079 175.328 -0.067 0.000 1.108 143 H CA -0.739 55.290 56.048 -0.032 0.000 1.201 143 H CB 2.369 32.118 29.762 -0.020 0.000 1.681 143 H HN 0.341 nan 8.280 nan 0.000 0.534 144 L N 2.804 124.043 121.223 0.026 0.000 2.493 144 L HA 0.493 4.700 4.340 -0.221 0.000 0.265 144 L C -1.191 175.663 176.870 -0.026 0.000 0.954 144 L CA -0.348 54.449 54.840 -0.072 0.000 0.844 144 L CB 2.211 44.163 42.059 -0.179 0.000 1.302 144 L HN 0.688 nan 8.230 nan 0.000 0.405 145 R N 2.437 122.924 120.500 -0.021 0.000 2.750 145 R HA 0.882 5.089 4.340 -0.221 0.000 0.281 145 R C -0.290 176.043 176.300 0.055 0.000 0.972 145 R CA -0.261 55.853 56.100 0.024 0.000 0.912 145 R CB 2.400 32.721 30.300 0.035 0.000 1.187 145 R HN 0.906 nan 8.270 nan 0.000 0.464 146 G N 0.408 109.256 108.800 0.080 0.000 2.452 146 G HA2 0.171 3.999 3.960 -0.221 0.000 0.224 146 G HA3 0.171 3.999 3.960 -0.221 0.000 0.224 146 G C -1.478 173.483 174.900 0.102 0.000 1.208 146 G CA -0.588 44.586 45.100 0.123 0.000 0.946 146 G HN 0.618 nan 8.290 nan 0.000 0.481 147 c N -0.029 118.640 118.600 0.115 0.000 2.454 147 c HA 1.051 5.488 4.570 -0.221 0.000 0.336 147 c C 0.753 174.894 174.090 0.086 0.000 1.189 147 c CA 0.634 57.017 56.329 0.091 0.000 1.877 147 c CB 0.639 43.202 42.510 0.088 0.000 2.348 147 c HN 1.715 nan 8.230 nan 0.000 0.508 148 G N 0.410 109.253 108.800 0.071 0.000 2.489 148 G HA2 0.489 4.316 3.960 -0.221 0.000 0.291 148 G HA3 0.489 4.316 3.960 -0.221 0.000 0.291 148 G C -2.255 172.705 174.900 0.100 0.000 1.487 148 G CA -0.437 44.702 45.100 0.065 0.000 0.795 148 G HN 0.720 nan 8.290 nan 0.000 0.513 149 Y N 0.791 121.050 120.300 -0.070 0.000 2.328 149 Y HA 0.789 5.207 4.550 -0.220 0.000 0.336 149 Y C -0.816 174.994 175.900 -0.150 0.000 0.960 149 Y CA -1.012 57.033 58.100 -0.092 0.000 1.134 149 Y CB 1.260 39.674 38.460 -0.077 0.000 1.166 149 Y HN 0.507 nan 8.280 nan 0.000 0.464 150 L N 7.726 128.567 121.223 -0.636 0.000 2.409 150 L HA 0.580 4.787 4.340 -0.221 0.000 0.262 150 L C -2.550 173.871 176.870 -0.748 0.000 0.992 150 L CA -2.464 51.919 54.840 -0.763 0.000 0.817 150 L CB 2.319 43.978 42.059 -0.667 0.000 1.350 150 L HN 0.544 nan 8.230 nan 0.000 0.411 151 P HA 0.096 nan 4.420 nan 0.000 0.267 151 P C 0.631 177.669 177.300 -0.436 0.000 1.200 151 P CA 0.520 63.382 63.100 -0.397 0.000 0.772 151 P CB 0.594 32.188 31.700 -0.176 0.000 0.855 152 G N 0.813 109.485 108.800 -0.213 0.000 2.198 152 G HA2 -0.249 3.578 3.960 -0.221 0.000 0.260 152 G HA3 -0.249 3.578 3.960 -0.221 0.000 0.260 152 G C 0.126 174.958 174.900 -0.114 0.000 1.025 152 G CA -0.232 44.789 45.100 -0.132 0.000 0.769 152 G HN 0.660 nan 8.290 nan 0.000 0.507 153 c N 1.224 119.765 118.600 -0.099 0.000 2.365 153 c HA 0.795 5.233 4.570 -0.221 0.000 0.349 153 c C -0.819 173.278 174.090 0.011 0.000 1.191 153 c CA -1.053 55.249 56.329 -0.046 0.000 2.114 153 c CB 1.413 43.894 42.510 -0.049 0.000 2.367 153 c HN 0.564 nan 8.230 nan 0.000 0.530 154 P HA 0.691 nan 4.420 nan 0.000 0.281 154 P C -0.349 176.951 177.300 0.001 0.000 1.264 154 P CA 0.225 63.330 63.100 0.008 0.000 0.824 154 P CB 1.416 33.130 31.700 0.023 0.000 1.092 155 G N -0.656 108.138 108.800 -0.009 0.000 2.315 155 G HA2 0.392 4.219 3.960 -0.221 0.000 0.294 155 G HA3 0.392 4.219 3.960 -0.221 0.000 0.294 155 G C -1.741 173.133 174.900 -0.043 0.000 1.300 155 G CA -0.560 44.535 45.100 -0.008 0.000 0.843 155 G HN 0.459 nan 8.290 nan 0.000 0.527 156 S N 0.007 115.681 115.700 -0.043 0.000 2.472 156 S HA 0.752 5.089 4.470 -0.221 0.000 0.303 156 S C -0.461 174.001 174.600 -0.229 0.000 1.099 156 S CA -0.712 57.394 58.200 -0.156 0.000 1.077 156 S CB 1.439 64.692 63.200 0.088 0.000 1.031 156 S HN 0.647 nan 8.310 nan 0.000 0.487 157 N N 0.318 118.712 118.700 -0.510 0.000 2.229 157 N HA 0.848 5.455 4.740 -0.221 0.000 0.298 157 N C -0.436 174.815 175.510 -0.431 0.000 1.114 157 N CA -0.843 52.017 53.050 -0.318 0.000 0.776 157 N CB 2.201 40.554 38.487 -0.224 0.000 1.501 157 N HN 0.801 nan 8.380 nan 0.000 0.474 158 G N -0.189 108.594 108.800 -0.027 0.000 2.489 158 G HA2 0.501 4.328 3.960 -0.221 0.000 0.291 158 G HA3 0.501 4.328 3.960 -0.221 0.000 0.291 158 G C -2.320 172.824 174.900 0.406 0.000 1.487 158 G CA -0.758 44.482 45.100 0.234 0.000 0.795 158 G HN 0.447 nan 8.290 nan 0.000 0.513 159 F N 1.006 121.145 119.950 0.316 0.000 2.578 159 F HA 0.831 5.224 4.527 -0.223 0.000 0.311 159 F C -0.723 175.363 175.800 0.477 0.000 1.094 159 F CA -0.851 57.359 58.000 0.350 0.000 0.923 159 F CB 2.137 41.352 39.000 0.358 0.000 1.230 159 F HN 0.927 nan 8.300 nan 0.000 0.450 160 H N 2.921 121.560 119.070 -0.719 0.000 2.865 160 H HA 0.651 5.075 4.556 -0.221 0.000 0.362 160 H C -1.541 173.199 175.328 -0.981 0.000 1.114 160 H CA -0.891 54.726 56.048 -0.718 0.000 1.208 160 H CB 1.453 31.076 29.762 -0.230 0.000 1.727 160 H HN 0.683 nan 8.280 nan 0.000 0.534 161 N N 1.594 119.891 118.700 -0.672 0.000 3.255 161 N HA 0.143 4.750 4.740 -0.221 0.000 0.359 161 N C 0.160 175.634 175.510 -0.061 0.000 1.463 161 N CA -0.935 51.916 53.050 -0.332 0.000 0.695 161 N CB -0.003 38.435 38.487 -0.082 0.000 1.581 161 N HN 0.619 nan 8.380 nan 0.000 0.622 162 N N -1.386 117.311 118.700 -0.005 0.000 2.494 162 N HA -0.017 4.590 4.740 -0.221 0.000 0.182 162 N C 0.024 175.615 175.510 0.135 0.000 1.076 162 N CA 0.805 53.917 53.050 0.105 0.000 0.908 162 N CB 0.017 38.623 38.487 0.197 0.000 0.967 162 N HN 0.516 nan 8.380 nan 0.000 0.449 163 D N -1.891 118.595 120.400 0.143 0.000 2.455 163 D HA 0.112 4.619 4.640 -0.221 0.000 0.228 163 D C -0.476 175.942 176.300 0.196 0.000 1.070 163 D CA 0.618 54.732 54.000 0.190 0.000 0.881 163 D CB 0.849 41.786 40.800 0.228 0.000 1.087 163 D HN 0.123 nan 8.370 nan 0.000 0.498 164 T N -0.405 114.246 114.554 0.162 0.000 2.916 164 T HA 0.513 4.730 4.350 -0.221 0.000 0.292 164 T C -0.952 173.767 174.700 0.032 0.000 1.055 164 T CA -0.685 61.423 62.100 0.014 0.000 1.009 164 T CB 2.323 71.253 68.868 0.103 0.000 1.118 164 T HN -0.014 nan 8.240 nan 0.000 0.497 165 F N 2.335 122.057 119.950 -0.381 0.000 2.617 165 F HA 0.468 4.862 4.527 -0.223 0.000 0.325 165 F C -1.079 174.507 175.800 -0.357 0.000 1.179 165 F CA -0.756 57.109 58.000 -0.224 0.000 0.965 165 F CB 1.094 40.045 39.000 -0.083 0.000 1.232 165 F HN 0.581 nan 8.300 nan 0.000 0.461 166 H N 6.123 125.100 119.070 -0.154 0.000 2.569 166 H HA 0.540 4.962 4.556 -0.222 0.000 0.357 166 H C -1.638 173.524 175.328 -0.276 0.000 1.153 166 H CA -0.764 55.084 56.048 -0.334 0.000 1.193 166 H CB 2.586 32.213 29.762 -0.225 0.000 1.602 166 H HN 0.731 nan 8.280 nan 0.000 0.523 167 F N 1.845 121.581 119.950 -0.356 0.000 2.650 167 F HA 0.420 4.814 4.527 -0.222 0.000 0.310 167 F C -1.865 173.857 175.800 -0.130 0.000 1.112 167 F CA -0.700 57.161 58.000 -0.231 0.000 0.986 167 F CB 1.620 40.413 39.000 -0.346 0.000 1.285 167 F HN 0.385 nan 8.300 nan 0.000 0.440 168 L N 6.236 127.075 121.223 -0.639 0.000 2.491 168 L HA 0.474 4.682 4.340 -0.221 0.000 0.267 168 L C -1.586 174.975 176.870 -0.515 0.000 0.971 168 L CA -0.478 54.140 54.840 -0.370 0.000 0.857 168 L CB 1.337 43.265 42.059 -0.218 0.000 1.226 168 L HN 0.717 nan 8.230 nan 0.000 0.408 169 K N 4.770 125.034 120.400 -0.228 0.000 2.164 169 K HA 0.755 4.942 4.320 -0.221 0.000 0.258 169 K C -1.212 175.369 176.600 -0.033 0.000 0.951 169 K CA -0.554 55.674 56.287 -0.099 0.000 0.844 169 K CB 1.339 33.921 32.500 0.137 0.000 1.099 169 K HN 0.724 nan 8.250 nan 0.000 0.435 170 c N 2.133 120.715 118.600 -0.030 0.000 2.626 170 c HA 0.854 5.291 4.570 -0.221 0.000 0.310 170 c C -0.201 173.898 174.090 0.015 0.000 1.191 170 c CA -1.212 55.114 56.329 -0.004 0.000 1.517 170 c CB -0.531 41.964 42.510 -0.024 0.000 2.102 170 c HN 0.988 nan 8.230 nan 0.000 0.479 171 c N 3.172 121.790 118.600 0.030 0.000 3.171 171 c HA 0.872 5.309 4.570 -0.221 0.000 0.308 171 c C -0.299 173.813 174.090 0.037 0.000 1.334 171 c CA -0.431 55.919 56.329 0.036 0.000 1.473 171 c CB 1.747 44.284 42.510 0.045 0.000 1.866 171 c HN 1.068 nan 8.230 nan 0.000 0.465 172 N N 0.535 119.256 118.700 0.034 0.000 2.467 172 N HA 0.278 4.885 4.740 -0.221 0.000 0.278 172 N C -0.516 175.012 175.510 0.032 0.000 1.306 172 N CA -0.213 52.856 53.050 0.032 0.000 0.905 172 N CB 0.474 38.976 38.487 0.025 0.000 1.236 172 N HN 0.737 nan 8.380 nan 0.000 0.509 173 T N 0.123 114.698 114.554 0.035 0.000 2.856 173 T HA 0.354 4.572 4.350 -0.221 0.000 0.283 173 T C -0.475 174.247 174.700 0.037 0.000 1.008 173 T CA -0.403 61.717 62.100 0.034 0.000 0.997 173 T CB 1.254 70.141 68.868 0.031 0.000 0.992 173 T HN 0.202 nan 8.240 nan 0.000 0.454 174 T N 4.245 118.820 114.554 0.035 0.000 2.765 174 T HA -0.015 4.202 4.350 -0.221 0.000 0.275 174 T C 0.875 175.597 174.700 0.036 0.000 1.007 174 T CA 0.444 62.565 62.100 0.036 0.000 1.175 174 T CB -0.316 68.569 68.868 0.028 0.000 0.993 174 T HN 0.722 nan 8.240 nan 0.000 0.510 175 K N -0.399 120.027 120.400 0.043 0.000 3.193 175 K HA -0.275 3.913 4.320 -0.221 0.000 0.294 175 K C 1.719 178.350 176.600 0.051 0.000 1.185 175 K CA 0.890 57.206 56.287 0.048 0.000 0.866 175 K CB -2.409 30.116 32.500 0.042 0.000 1.227 175 K HN 1.004 nan 8.250 nan 0.000 0.467 176 c N 0.844 119.473 118.600 0.048 0.000 2.430 176 c HA -0.022 4.416 4.570 -0.221 0.000 0.288 176 c C 1.638 175.761 174.090 0.056 0.000 1.448 176 c CA 0.589 56.947 56.329 0.048 0.000 1.784 176 c CB -0.938 41.600 42.510 0.046 0.000 1.776 176 c HN 0.531 nan 8.230 nan 0.000 0.547 177 N N 1.029 119.764 118.700 0.059 0.000 2.362 177 N HA 0.033 4.640 4.740 -0.221 0.000 0.211 177 N C -0.003 175.544 175.510 0.061 0.000 1.170 177 N CA 0.073 53.161 53.050 0.063 0.000 0.828 177 N CB -0.628 37.897 38.487 0.063 0.000 1.034 177 N HN 0.812 nan 8.380 nan 0.000 0.475 178 E N -0.072 120.168 120.200 0.067 0.000 2.373 178 E HA 0.519 4.736 4.350 -0.221 0.000 0.263 178 E C 0.040 176.678 176.600 0.064 0.000 1.073 178 E CA -0.164 56.286 56.400 0.084 0.000 0.894 178 E CB 0.606 30.370 29.700 0.107 0.000 1.008 178 E HN 0.427 nan 8.360 nan 0.000 0.420 179 G N 2.857 111.691 108.800 0.056 0.000 2.353 179 G HA2 0.038 3.866 3.960 -0.221 0.000 0.308 179 G HA3 0.038 3.866 3.960 -0.221 0.000 0.308 179 G C -2.867 172.019 174.900 -0.024 0.000 1.418 179 G CA -0.843 44.273 45.100 0.026 0.000 0.966 179 G HN 0.505 nan 8.290 nan 0.000 0.638 180 P HA 0.375 nan 4.420 nan 0.000 0.271 180 P C 0.461 177.705 177.300 -0.093 0.000 1.244 180 P CA -0.364 62.691 63.100 -0.074 0.000 0.793 180 P CB 0.451 32.113 31.700 -0.064 0.000 0.984 181 I N 0.533 121.019 120.570 -0.140 0.000 2.683 181 I HA 0.005 4.043 4.170 -0.221 0.000 0.286 181 I C 1.155 177.198 176.117 -0.124 0.000 1.175 181 I CA -0.229 60.964 61.300 -0.180 0.000 1.429 181 I CB -0.606 37.194 38.000 -0.334 0.000 1.371 181 I HN 0.319 nan 8.210 nan 0.000 0.569 182 L N 6.889 128.062 121.223 -0.083 0.000 2.418 182 L HA 0.138 4.345 4.340 -0.221 0.000 0.274 182 L C 0.313 177.172 176.870 -0.019 0.000 1.135 182 L CA 0.075 54.867 54.840 -0.080 0.000 0.870 182 L CB 0.238 42.219 42.059 -0.129 0.000 1.154 182 L HN 0.636 nan 8.230 nan 0.000 0.462 183 E N 5.437 125.584 120.200 -0.088 0.000 2.191 183 E HA 0.092 4.309 4.350 -0.221 0.000 0.274 183 E C 0.730 177.155 176.600 -0.291 0.000 0.948 183 E CA -0.699 55.626 56.400 -0.123 0.000 0.802 183 E CB 2.699 32.289 29.700 -0.183 0.000 1.137 183 E HN 0.668 nan 8.360 nan 0.000 0.397 184 L N 2.186 123.058 121.223 -0.585 0.000 1.990 184 L HA -0.241 3.966 4.340 -0.221 0.000 0.213 184 L C 2.018 178.555 176.870 -0.555 0.000 1.072 184 L CA 1.802 56.028 54.840 -1.023 0.000 0.755 184 L CB -0.167 41.194 42.059 -1.163 0.000 0.889 184 L HN 0.562 nan 8.230 nan 0.000 0.432 185 E N -0.480 119.500 120.200 -0.366 0.000 2.396 185 E HA -0.247 3.970 4.350 -0.221 0.000 0.200 185 E C 0.955 177.436 176.600 -0.198 0.000 1.023 185 E CA 1.206 57.464 56.400 -0.237 0.000 0.857 185 E CB -1.012 28.595 29.700 -0.156 0.000 0.775 185 E HN 0.684 nan 8.360 nan 0.000 0.525 186 N N 0.223 118.794 118.700 -0.215 0.000 2.322 186 N HA 0.163 4.770 4.740 -0.221 0.000 0.194 186 N C -0.307 175.102 175.510 -0.169 0.000 1.126 186 N CA -0.187 52.764 53.050 -0.165 0.000 0.845 186 N CB 0.329 38.730 38.487 -0.144 0.000 0.976 186 N HN 0.037 nan 8.380 nan 0.000 0.475 187 L N 1.763 122.855 121.223 -0.217 0.000 2.317 187 L HA 0.500 4.708 4.340 -0.221 0.000 0.281 187 L C -2.132 174.650 176.870 -0.146 0.000 1.024 187 L CA -2.160 52.565 54.840 -0.192 0.000 0.810 187 L CB 1.279 43.179 42.059 -0.265 0.000 1.240 187 L HN -0.150 nan 8.230 nan 0.000 0.427 188 P HA 0.052 nan 4.420 nan 0.000 0.272 188 P C -1.015 176.248 177.300 -0.061 0.000 1.223 188 P CA -0.385 62.675 63.100 -0.067 0.000 0.784 188 P CB 0.641 32.315 31.700 -0.042 0.000 0.923 189 Q N 1.552 121.324 119.800 -0.046 0.000 2.361 189 Q HA -0.006 4.202 4.340 -0.221 0.000 0.276 189 Q C 1.015 177.010 176.000 -0.010 0.000 1.022 189 Q CA 0.244 56.032 55.803 -0.025 0.000 0.898 189 Q CB 0.187 28.914 28.738 -0.019 0.000 1.246 189 Q HN 0.466 nan 8.270 nan 0.000 0.410 190 N N 0.679 119.382 118.700 0.006 0.000 2.236 190 N HA 0.134 4.741 4.740 -0.221 0.000 0.196 190 N C 0.667 176.185 175.510 0.013 0.000 1.114 190 N CA 0.369 53.428 53.050 0.014 0.000 0.859 190 N CB 0.971 39.476 38.487 0.030 0.000 0.982 190 N HN 0.760 nan 8.380 nan 0.000 0.493 191 G N -0.030 108.774 108.800 0.007 0.000 2.159 191 G HA2 -0.337 3.490 3.960 -0.221 0.000 0.256 191 G HA3 -0.337 3.490 3.960 -0.221 0.000 0.256 191 G C -0.008 174.893 174.900 0.002 0.000 0.977 191 G CA 0.213 45.315 45.100 0.003 0.000 0.652 191 G HN 0.672 nan 8.290 nan 0.000 0.531 192 R N 0.668 121.171 120.500 0.005 0.000 2.474 192 R HA 0.681 4.889 4.340 -0.221 0.000 0.295 192 R C -0.109 176.178 176.300 -0.022 0.000 0.980 192 R CA -0.368 55.731 56.100 -0.002 0.000 0.934 192 R CB 0.681 30.988 30.300 0.011 0.000 1.101 192 R HN 0.312 nan 8.270 nan 0.000 0.469 193 Q N 3.283 123.056 119.800 -0.046 0.000 2.325 193 Q HA 0.448 4.656 4.340 -0.221 0.000 0.270 193 Q C -1.145 174.772 176.000 -0.139 0.000 1.020 193 Q CA -0.823 54.924 55.803 -0.094 0.000 0.785 193 Q CB 2.101 30.775 28.738 -0.106 0.000 1.259 193 Q HN 0.617 nan 8.270 nan 0.000 0.452 194 c N 1.488 119.986 118.600 -0.169 0.000 2.667 194 c HA 0.531 4.968 4.570 -0.221 0.000 0.323 194 c C -0.490 173.446 174.090 -0.256 0.000 1.214 194 c CA -0.908 55.323 56.329 -0.164 0.000 1.721 194 c CB 0.832 43.291 42.510 -0.086 0.000 2.275 194 c HN 0.743 nan 8.230 nan 0.000 0.491 195 Y N 0.921 121.181 120.300 -0.067 0.000 2.336 195 Y HA 0.422 4.839 4.550 -0.221 0.000 0.331 195 Y C 0.907 176.696 175.900 -0.185 0.000 1.211 195 Y CA 0.608 58.633 58.100 -0.125 0.000 1.346 195 Y CB 0.868 39.252 38.460 -0.128 0.000 1.271 195 Y HN 0.642 nan 8.280 nan 0.000 0.538 196 S N 2.614 118.214 115.700 -0.167 0.000 2.521 196 S HA 0.846 5.184 4.470 -0.221 0.000 0.295 196 S C -0.979 173.404 174.600 -0.362 0.000 1.098 196 S CA -0.381 57.646 58.200 -0.288 0.000 0.999 196 S CB 0.278 63.219 63.200 -0.433 0.000 1.034 196 S HN 0.981 nan 8.310 nan 0.000 0.483 197 c N 2.406 120.895 118.600 -0.185 0.000 3.231 197 c HA 0.855 5.292 4.570 -0.221 0.000 0.343 197 c C -1.697 172.358 174.090 -0.059 0.000 1.349 197 c CA -0.999 55.237 56.329 -0.156 0.000 1.209 197 c CB 0.594 43.009 42.510 -0.159 0.000 1.475 197 c HN 1.171 nan 8.230 nan 0.000 0.460 198 K N 1.572 121.935 120.400 -0.062 0.000 2.588 198 K HA 0.676 4.863 4.320 -0.221 0.000 0.250 198 K C -0.174 176.316 176.600 -0.184 0.000 0.972 198 K CA 0.647 56.887 56.287 -0.079 0.000 0.821 198 K CB 1.410 33.979 32.500 0.115 0.000 1.249 198 K HN 2.744 nan 8.250 nan 0.000 0.442 199 G N 2.206 110.681 108.800 -0.542 0.000 2.302 199 G HA2 -0.042 3.786 3.960 -0.221 0.000 0.264 199 G HA3 -0.042 3.786 3.960 -0.221 0.000 0.264 199 G C -1.560 173.042 174.900 -0.497 0.000 1.335 199 G CA -0.971 43.828 45.100 -0.501 0.000 0.982 199 G HN 0.554 nan 8.290 nan 0.000 0.473 200 Q N 0.116 119.816 119.800 -0.165 0.000 2.354 200 Q HA 0.415 4.622 4.340 -0.221 0.000 0.244 200 Q C 1.829 177.750 176.000 -0.132 0.000 0.969 200 Q CA 0.215 55.960 55.803 -0.097 0.000 0.885 200 Q CB 1.304 30.052 28.738 0.016 0.000 1.241 200 Q HN 0.931 nan 8.270 nan 0.000 0.461 201 S N 0.034 115.656 115.700 -0.129 0.000 2.440 201 S HA -0.172 4.165 4.470 -0.221 0.000 0.238 201 S C 1.487 175.990 174.600 -0.161 0.000 1.010 201 S CA 1.717 59.838 58.200 -0.132 0.000 0.972 201 S CB -0.397 62.740 63.200 -0.106 0.000 0.774 201 S HN 0.814 nan 8.310 nan 0.000 0.501 202 T N -2.716 111.689 114.554 -0.247 0.000 3.023 202 T HA 0.270 4.487 4.350 -0.221 0.000 0.253 202 T C 0.013 174.393 174.700 -0.533 0.000 1.038 202 T CA -0.306 61.552 62.100 -0.403 0.000 0.962 202 T CB -0.088 68.462 68.868 -0.529 0.000 1.018 202 T HN 0.505 nan 8.240 nan 0.000 0.521 203 H N -0.011 119.039 119.070 -0.034 0.000 3.108 203 H HA 0.530 5.090 4.556 0.006 0.000 0.301 203 H C 0.996 176.301 175.328 -0.039 0.000 1.139 203 H CA -0.261 55.773 56.048 -0.023 0.000 1.552 203 H CB 1.043 30.799 29.762 -0.010 0.000 1.663 203 H HN 0.346 nan 8.280 nan 0.000 0.517 204 G N 0.942 109.784 108.800 0.069 0.000 2.604 204 G HA2 -0.286 3.541 3.960 -0.221 0.000 0.205 204 G HA3 -0.286 3.541 3.960 -0.221 0.000 0.205 204 G C 0.979 175.854 174.900 -0.041 0.000 1.186 204 G CA 0.153 45.263 45.100 0.017 0.000 0.753 204 G HN 0.554 nan 8.290 nan 0.000 0.526 205 c N 3.440 121.984 118.600 -0.093 0.000 2.589 205 c HA 0.679 5.117 4.570 -0.221 0.000 0.307 205 c C 1.724 175.748 174.090 -0.111 0.000 1.328 205 c CA 0.075 56.330 56.329 -0.123 0.000 1.742 205 c CB -1.711 40.696 42.510 -0.173 0.000 2.037 205 c HN 0.889 nan 8.230 nan 0.000 0.592 206 S N 0.006 115.657 115.700 -0.081 0.000 2.589 206 S HA 0.108 4.445 4.470 -0.221 0.000 0.265 206 S C 1.197 175.752 174.600 -0.076 0.000 1.342 206 S CA 0.092 58.245 58.200 -0.080 0.000 1.005 206 S CB 0.914 64.080 63.200 -0.057 0.000 0.909 206 S HN 0.385 nan 8.310 nan 0.000 0.555 207 S N 0.506 116.157 115.700 -0.081 0.000 2.370 207 S HA -0.124 4.214 4.470 -0.221 0.000 0.226 207 S C 1.571 176.135 174.600 -0.060 0.000 1.033 207 S CA 1.514 59.654 58.200 -0.099 0.000 1.011 207 S CB -0.520 62.631 63.200 -0.082 0.000 0.852 207 S HN 0.872 nan 8.310 nan 0.000 0.457 208 E N -0.056 120.136 120.200 -0.014 0.000 2.476 208 E HA 0.056 4.273 4.350 -0.221 0.000 0.191 208 E C 1.234 177.878 176.600 0.073 0.000 1.064 208 E CA 0.065 56.482 56.400 0.029 0.000 0.866 208 E CB 0.200 29.917 29.700 0.029 0.000 0.952 208 E HN 0.443 nan 8.360 nan 0.000 0.492 209 E N -0.704 119.533 120.200 0.061 0.000 2.473 209 E HA 0.064 4.281 4.350 -0.221 0.000 0.204 209 E C -0.461 176.210 176.600 0.119 0.000 0.994 209 E CA 0.060 56.528 56.400 0.114 0.000 0.945 209 E CB 0.840 30.579 29.700 0.065 0.000 0.990 209 E HN -0.056 nan 8.360 nan 0.000 0.493 210 T N 1.261 115.834 114.554 0.032 0.000 2.806 210 T HA 0.404 4.621 4.350 -0.221 0.000 0.290 210 T C -0.569 174.211 174.700 0.134 0.000 0.966 210 T CA -0.292 61.772 62.100 -0.059 0.000 1.060 210 T CB 0.349 69.124 68.868 -0.155 0.000 0.927 210 T HN 0.088 nan 8.240 nan 0.000 0.485 211 F N 0.635 120.674 119.950 0.148 0.000 2.626 211 F HA 0.690 5.082 4.527 -0.226 0.000 0.311 211 F C -1.156 174.698 175.800 0.090 0.000 1.088 211 F CA -1.802 56.298 58.000 0.166 0.000 0.949 211 F CB 0.748 39.790 39.000 0.070 0.000 1.322 211 F HN 0.265 nan 8.300 nan 0.000 0.461 212 L N 3.085 124.400 121.223 0.153 0.000 2.439 212 L HA 0.506 4.714 4.340 -0.221 0.000 0.269 212 L C 0.038 176.942 176.870 0.057 0.000 1.179 212 L CA -0.519 54.223 54.840 -0.164 0.000 0.828 212 L CB 1.021 42.908 42.059 -0.286 0.000 1.106 212 L HN 0.783 nan 8.230 nan 0.000 0.467 213 I N -1.765 118.773 120.570 -0.053 0.000 2.969 213 I HA 0.460 4.497 4.170 -0.221 0.000 0.307 213 I C -1.277 174.819 176.117 -0.034 0.000 1.149 213 I CA -0.973 60.335 61.300 0.013 0.000 1.008 213 I CB 2.458 40.465 38.000 0.011 0.000 1.232 213 I HN 0.301 nan 8.210 nan 0.000 0.435 214 D N 3.986 124.392 120.400 0.010 0.000 2.295 214 D HA 0.260 4.768 4.640 -0.221 0.000 0.248 214 D C -0.464 175.877 176.300 0.068 0.000 1.154 214 D CA -0.044 53.963 54.000 0.011 0.000 0.857 214 D CB 1.516 42.322 40.800 0.009 0.000 1.117 214 D HN 0.555 nan 8.370 nan 0.000 0.468 215 c N 3.158 121.786 118.600 0.048 0.000 2.653 215 c HA 0.227 4.665 4.570 -0.221 0.000 0.421 215 c C 1.149 175.336 174.090 0.160 0.000 1.334 215 c CA -0.587 55.834 56.329 0.154 0.000 1.885 215 c CB -0.380 42.161 42.510 0.053 0.000 2.645 215 c HN 0.368 nan 8.230 nan 0.000 0.601 216 R N 1.645 122.273 120.500 0.213 0.000 2.787 216 R HA 0.636 4.843 4.340 -0.221 0.000 0.271 216 R C 0.925 177.220 176.300 -0.008 0.000 0.993 216 R CA 0.374 56.449 56.100 -0.041 0.000 0.993 216 R CB 1.106 31.231 30.300 -0.292 0.000 1.155 216 R HN 1.057 nan 8.270 nan 0.000 0.486 217 G N 2.275 111.059 108.800 -0.026 0.000 2.596 217 G HA2 -0.289 3.539 3.960 -0.221 0.000 0.295 217 G HA3 -0.289 3.539 3.960 -0.221 0.000 0.295 217 G C -1.447 173.503 174.900 0.083 0.000 1.240 217 G CA 0.052 45.161 45.100 0.015 0.000 0.985 217 G HN 0.559 nan 8.290 nan 0.000 0.555 218 P HA 0.101 nan 4.420 nan 0.000 0.236 218 P C 1.078 178.474 177.300 0.161 0.000 1.177 218 P CA 0.877 64.072 63.100 0.159 0.000 0.773 218 P CB 0.079 31.905 31.700 0.210 0.000 0.878 219 M N 1.902 121.619 119.600 0.194 0.000 3.442 219 M HA 0.066 4.413 4.480 -0.221 0.000 0.232 219 M C 0.746 177.125 176.300 0.131 0.000 1.508 219 M CA -0.026 55.392 55.300 0.196 0.000 1.647 219 M CB -0.547 32.225 32.600 0.288 0.000 1.126 219 M HN -0.119 nan 8.290 nan 0.000 0.557 220 N N 0.587 119.347 118.700 0.101 0.000 2.273 220 N HA 0.085 4.692 4.740 -0.221 0.000 0.231 220 N C -0.450 175.095 175.510 0.057 0.000 1.134 220 N CA -0.163 52.928 53.050 0.069 0.000 0.856 220 N CB 0.441 38.964 38.487 0.059 0.000 1.068 220 N HN 0.479 nan 8.380 nan 0.000 0.510 221 Q N -0.424 119.416 119.800 0.068 0.000 2.445 221 Q HA 0.512 4.719 4.340 -0.221 0.000 0.281 221 Q C -0.968 175.069 176.000 0.061 0.000 1.101 221 Q CA -0.846 54.994 55.803 0.061 0.000 0.833 221 Q CB 2.150 30.930 28.738 0.068 0.000 1.416 221 Q HN 0.127 nan 8.270 nan 0.000 0.451 222 c N 1.707 120.343 118.600 0.060 0.000 2.303 222 c HA 0.640 5.078 4.570 -0.221 0.000 0.326 222 c C -0.241 173.900 174.090 0.085 0.000 1.285 222 c CA -0.653 55.716 56.329 0.066 0.000 1.675 222 c CB -0.094 42.455 42.510 0.065 0.000 2.289 222 c HN 0.642 nan 8.230 nan 0.000 0.512 223 L N 4.268 125.562 121.223 0.119 0.000 2.346 223 L HA 0.894 5.101 4.340 -0.221 0.000 0.276 223 L C -0.675 176.231 176.870 0.059 0.000 1.006 223 L CA -0.216 54.690 54.840 0.109 0.000 0.817 223 L CB 1.392 43.572 42.059 0.203 0.000 1.272 223 L HN 0.553 nan 8.230 nan 0.000 0.421 224 V N 4.865 124.769 119.914 -0.017 0.000 2.604 224 V HA 0.936 4.923 4.120 -0.221 0.000 0.305 224 V C -0.632 175.361 176.094 -0.167 0.000 1.043 224 V CA 0.100 62.352 62.300 -0.080 0.000 0.888 224 V CB 1.701 33.489 31.823 -0.059 0.000 0.995 224 V HN 0.975 nan 8.190 nan 0.000 0.429 225 A N 4.239 126.895 122.820 -0.274 0.000 2.393 225 A HA 0.875 5.062 4.320 -0.221 0.000 0.306 225 A C -0.284 177.166 177.584 -0.224 0.000 1.050 225 A CA -0.505 51.331 52.037 -0.335 0.000 0.724 225 A CB 2.024 20.596 19.000 -0.714 0.000 1.248 225 A HN 0.844 nan 8.150 nan 0.000 0.424 226 T N 0.588 115.061 114.554 -0.135 0.000 2.908 226 T HA 0.879 5.096 4.350 -0.221 0.000 0.290 226 T C 0.357 175.058 174.700 0.000 0.000 1.034 226 T CA 0.271 62.338 62.100 -0.055 0.000 1.010 226 T CB 1.881 70.724 68.868 -0.041 0.000 1.068 226 T HN 1.765 nan 8.240 nan 0.000 0.481 227 G N 0.904 109.748 108.800 0.072 0.000 2.356 227 G HA2 0.562 4.389 3.960 -0.221 0.000 0.281 227 G HA3 0.562 4.389 3.960 -0.221 0.000 0.281 227 G C -0.941 174.061 174.900 0.171 0.000 1.246 227 G CA -0.081 45.084 45.100 0.108 0.000 0.889 227 G HN 0.951 nan 8.290 nan 0.000 0.486 228 T N -3.025 111.615 114.554 0.143 0.000 2.901 228 T HA 0.811 5.028 4.350 -0.221 0.000 0.293 228 T C -0.682 174.064 174.700 0.077 0.000 1.084 228 T CA -0.502 61.693 62.100 0.159 0.000 1.008 228 T CB 2.541 71.502 68.868 0.155 0.000 1.170 228 T HN 0.737 nan 8.240 nan 0.000 0.509 229 H N -0.868 118.195 119.070 -0.012 0.000 3.024 229 H HA 0.641 5.071 4.556 -0.210 0.000 0.305 229 H C -0.270 175.032 175.328 -0.043 0.000 1.506 229 H CA -0.696 55.302 56.048 -0.084 0.000 1.324 229 H CB 1.378 31.042 29.762 -0.162 0.000 1.925 229 H HN 0.583 nan 8.280 nan 0.000 0.661 230 E N 1.019 121.277 120.200 0.096 0.000 2.314 230 E HA 0.175 4.392 4.350 -0.221 0.000 0.262 230 E C -1.784 174.860 176.600 0.074 0.000 1.093 230 E CA -1.662 54.773 56.400 0.058 0.000 0.908 230 E CB 0.614 30.328 29.700 0.022 0.000 1.091 230 E HN 0.483 nan 8.360 nan 0.000 0.425 231 P HA 0.290 nan 4.420 nan 0.000 0.266 231 P C -0.099 177.221 177.300 0.034 0.000 1.561 231 P CA 0.269 63.388 63.100 0.032 0.000 1.089 231 P CB 0.903 32.616 31.700 0.022 0.000 1.534 232 K N 0.026 120.455 120.400 0.047 0.000 1.740 232 K HA 0.275 4.462 4.320 -0.221 0.000 0.273 232 K C -0.699 175.939 176.600 0.064 0.000 0.796 232 K CA -0.652 55.664 56.287 0.049 0.000 0.535 232 K CB 0.497 33.025 32.500 0.046 0.000 2.513 232 K HN -0.395 nan 8.250 nan 0.000 0.873 233 N N 1.304 120.045 118.700 0.069 0.000 2.714 233 N HA 0.080 4.688 4.740 -0.221 0.000 0.298 233 N C -1.018 174.548 175.510 0.093 0.000 1.298 233 N CA -0.057 53.046 53.050 0.088 0.000 1.007 233 N CB 0.435 38.968 38.487 0.076 0.000 1.318 233 N HN 0.204 nan 8.380 nan 0.000 0.516 234 Q N 1.129 120.991 119.800 0.103 0.000 2.276 234 Q HA 0.024 4.231 4.340 -0.221 0.000 0.267 234 Q C -0.006 176.090 176.000 0.159 0.000 1.135 234 Q CA 0.013 55.885 55.803 0.115 0.000 0.910 234 Q CB 0.507 29.310 28.738 0.108 0.000 1.271 234 Q HN 0.492 nan 8.270 nan 0.000 0.417 235 S N 3.238 119.016 115.700 0.131 0.000 2.558 235 S HA 0.155 4.492 4.470 -0.221 0.000 0.288 235 S C -0.639 174.089 174.600 0.213 0.000 1.318 235 S CA -0.254 58.031 58.200 0.141 0.000 1.056 235 S CB 0.555 63.796 63.200 0.069 0.000 0.853 235 S HN 0.554 nan 8.310 nan 0.000 0.505 236 Y N 1.716 122.049 120.300 0.055 0.000 2.553 236 Y HA 0.651 5.061 4.550 -0.233 0.000 0.347 236 Y C -0.501 175.404 175.900 0.009 0.000 1.019 236 Y CA -1.257 56.871 58.100 0.048 0.000 1.032 236 Y CB 2.280 40.846 38.460 0.176 0.000 1.284 236 Y HN 0.958 nan 8.280 nan 0.000 0.466 237 M N 4.976 124.312 119.600 -0.440 0.000 2.421 237 M HA 0.717 5.065 4.480 -0.221 0.000 0.287 237 M C -2.561 173.517 176.300 -0.370 0.000 1.183 237 M CA -0.669 54.452 55.300 -0.297 0.000 0.916 237 M CB 2.050 34.515 32.600 -0.225 0.000 1.701 237 M HN 0.478 nan 8.290 nan 0.000 0.470 238 V N 4.173 123.942 119.914 -0.241 0.000 2.760 238 V HA 0.690 4.678 4.120 -0.221 0.000 0.309 238 V C -1.307 174.718 176.094 -0.116 0.000 1.077 238 V CA -0.503 61.696 62.300 -0.169 0.000 0.910 238 V CB 2.604 34.297 31.823 -0.216 0.000 1.008 238 V HN 0.954 nan 8.190 nan 0.000 0.424 239 R N 3.087 123.603 120.500 0.027 0.000 2.621 239 R HA 0.847 5.054 4.340 -0.221 0.000 0.292 239 R C -0.177 176.258 176.300 0.225 0.000 0.969 239 R CA -0.238 55.911 56.100 0.082 0.000 0.887 239 R CB 2.233 32.531 30.300 -0.005 0.000 1.180 239 R HN 0.975 nan 8.270 nan 0.000 0.450 240 G N 0.754 109.727 108.800 0.289 0.000 2.428 240 G HA2 0.280 4.108 3.960 -0.221 0.000 0.304 240 G HA3 0.280 4.108 3.960 -0.221 0.000 0.304 240 G C -1.139 173.723 174.900 -0.063 0.000 1.303 240 G CA -0.649 44.453 45.100 0.003 0.000 0.825 240 G HN 0.624 nan 8.290 nan 0.000 0.484 241 c N 0.089 118.455 118.600 -0.390 0.000 2.534 241 c HA 0.902 5.339 4.570 -0.221 0.000 0.385 241 c C 0.902 174.992 174.090 -0.000 0.000 1.264 241 c CA 0.711 56.905 56.329 -0.226 0.000 2.342 241 c CB 0.123 42.388 42.510 -0.409 0.000 2.564 241 c HN 1.410 nan 8.230 nan 0.000 0.603 242 A N 1.084 123.994 122.820 0.149 0.000 2.608 242 A HA 0.739 4.926 4.320 -0.221 0.000 0.292 242 A C -0.263 177.436 177.584 0.191 0.000 1.066 242 A CA -0.445 51.751 52.037 0.266 0.000 0.676 242 A CB 0.415 19.624 19.000 0.349 0.000 1.277 242 A HN 0.940 nan 8.150 nan 0.000 0.413 243 T N 0.099 114.766 114.554 0.187 0.000 2.918 243 T HA 0.494 4.711 4.350 -0.221 0.000 0.302 243 T C 1.511 176.277 174.700 0.110 0.000 1.045 243 T CA 0.190 62.367 62.100 0.129 0.000 1.114 243 T CB 1.280 70.205 68.868 0.095 0.000 0.965 243 T HN 1.898 nan 8.240 nan 0.000 0.540 244 A N 2.864 125.734 122.820 0.083 0.000 1.940 244 A HA -0.192 3.995 4.320 -0.221 0.000 0.221 244 A C 2.611 180.225 177.584 0.050 0.000 1.190 244 A CA 2.593 54.666 52.037 0.060 0.000 0.647 244 A CB -1.637 17.390 19.000 0.045 0.000 0.821 244 A HN 1.286 nan 8.150 nan 0.000 0.457 245 S N -0.820 114.920 115.700 0.067 0.000 2.420 245 S HA -0.218 4.120 4.470 -0.221 0.000 0.237 245 S C 1.793 176.429 174.600 0.060 0.000 1.023 245 S CA 1.759 60.014 58.200 0.091 0.000 0.991 245 S CB -0.570 62.712 63.200 0.137 0.000 0.792 245 S HN 0.420 nan 8.310 nan 0.000 0.488 246 M N 0.814 120.453 119.600 0.065 0.000 2.346 246 M HA 0.000 4.348 4.480 -0.221 0.000 0.263 246 M C 1.770 178.105 176.300 0.059 0.000 1.064 246 M CA 0.613 55.958 55.300 0.075 0.000 1.083 246 M CB -1.780 30.935 32.600 0.191 0.000 1.399 246 M HN 0.497 nan 8.290 nan 0.000 0.435 247 c N -0.805 117.810 118.600 0.024 0.000 2.791 247 c HA 0.114 4.551 4.570 -0.221 0.000 0.270 247 c C 2.210 176.250 174.090 -0.082 0.000 1.257 247 c CA -0.085 56.235 56.329 -0.015 0.000 1.699 247 c CB -0.706 41.800 42.510 -0.006 0.000 1.904 247 c HN 0.567 nan 8.230 nan 0.000 0.603 248 Q N -0.991 118.718 119.800 -0.152 0.000 2.322 248 Q HA 0.138 4.346 4.340 -0.221 0.000 0.250 248 Q C -0.504 175.173 176.000 -0.539 0.000 0.853 248 Q CA 0.545 56.138 55.803 -0.350 0.000 0.951 248 Q CB 0.575 29.041 28.738 -0.453 0.000 1.114 248 Q HN 0.736 nan 8.270 nan 0.000 0.523 249 H N -1.154 117.858 119.070 -0.096 0.000 2.991 249 H HA 0.365 4.789 4.556 -0.221 0.000 0.304 249 H C 0.184 175.395 175.328 -0.195 0.000 1.040 249 H CA -0.128 55.848 56.048 -0.120 0.000 1.410 249 H CB 1.553 31.207 29.762 -0.180 0.000 1.529 249 H HN 0.159 nan 8.280 nan 0.000 0.509 250 A N 2.163 124.981 122.820 -0.003 0.000 2.054 250 A HA -0.339 3.848 4.320 -0.221 0.000 0.223 250 A C 1.928 179.489 177.584 -0.038 0.000 1.169 250 A CA 2.417 54.435 52.037 -0.032 0.000 0.655 250 A CB -0.895 18.084 19.000 -0.034 0.000 0.812 250 A HN 0.997 nan 8.150 nan 0.000 0.462 251 H N -2.749 116.309 119.070 -0.019 0.000 2.457 251 H HA 0.091 4.514 4.556 -0.221 0.000 0.294 251 H C 1.504 176.776 175.328 -0.094 0.000 1.064 251 H CA 1.218 57.230 56.048 -0.062 0.000 1.330 251 H CB -0.298 29.418 29.762 -0.077 0.000 1.395 251 H HN 0.282 nan 8.280 nan 0.000 0.541 252 L N 1.005 121.842 121.223 -0.643 0.000 2.131 252 L HA 0.191 4.398 4.340 -0.221 0.000 0.206 252 L C 2.657 179.349 176.870 -0.297 0.000 1.087 252 L CA 1.658 56.223 54.840 -0.459 0.000 0.767 252 L CB -1.166 40.630 42.059 -0.440 0.000 0.917 252 L HN 0.631 nan 8.230 nan 0.000 0.441 253 G N -1.021 107.681 108.800 -0.162 0.000 2.448 253 G HA2 -0.245 3.583 3.960 -0.221 0.000 0.219 253 G HA3 -0.245 3.583 3.960 -0.221 0.000 0.219 253 G C 1.212 176.084 174.900 -0.048 0.000 1.127 253 G CA 0.621 45.722 45.100 0.001 0.000 0.766 253 G HN 0.326 nan 8.290 nan 0.000 0.552 254 D N 0.986 121.311 120.400 -0.124 0.000 2.263 254 D HA -0.017 4.490 4.640 -0.221 0.000 0.208 254 D C 2.706 178.867 176.300 -0.230 0.000 0.971 254 D CA 0.893 54.819 54.000 -0.123 0.000 0.867 254 D CB -0.242 40.508 40.800 -0.083 0.000 0.929 254 D HN 0.320 nan 8.370 nan 0.000 0.492 255 A N 0.717 123.275 122.820 -0.437 0.000 1.917 255 A HA -0.166 4.022 4.320 -0.221 0.000 0.219 255 A C 0.884 178.015 177.584 -0.755 0.000 1.182 255 A CA 0.709 52.288 52.037 -0.763 0.000 0.633 255 A CB -0.863 17.440 19.000 -1.161 0.000 0.819 255 A HN 0.161 nan 8.150 nan 0.000 0.448 256 F N 1.101 120.851 119.950 -0.333 0.000 2.543 256 F HA 0.178 4.572 4.527 -0.222 0.000 0.375 256 F C 0.784 176.522 175.800 -0.103 0.000 1.075 256 F CA -0.105 57.798 58.000 -0.162 0.000 1.225 256 F CB 0.623 39.533 39.000 -0.149 0.000 1.099 256 F HN -0.065 nan 8.300 nan 0.000 0.561 257 S N 5.655 121.438 115.700 0.137 0.000 3.919 257 S HA 0.389 4.727 4.470 -0.221 0.000 0.245 257 S C -0.171 174.310 174.600 -0.198 0.000 1.344 257 S CA -0.251 57.928 58.200 -0.035 0.000 0.896 257 S CB -0.599 62.591 63.200 -0.017 0.000 1.557 257 S HN 0.548 nan 8.310 nan 0.000 0.468 258 M N 1.874 121.405 119.600 -0.115 0.000 2.322 258 M HA 0.285 4.632 4.480 -0.221 0.000 0.286 258 M C 0.283 176.517 176.300 -0.110 0.000 1.111 258 M CA -0.460 54.772 55.300 -0.113 0.000 0.941 258 M CB 1.912 34.534 32.600 0.038 0.000 1.671 258 M HN 0.327 nan 8.290 nan 0.000 0.470 259 N N 0.883 119.496 118.700 -0.145 0.000 2.141 259 N HA 0.004 4.611 4.740 -0.221 0.000 0.187 259 N C -0.207 175.184 175.510 -0.198 0.000 1.066 259 N CA 0.345 53.262 53.050 -0.223 0.000 0.931 259 N CB -0.023 38.271 38.487 -0.322 0.000 1.086 259 N HN 0.583 nan 8.380 nan 0.000 0.471 260 H N 1.180 120.243 119.070 -0.012 0.000 3.629 260 H HA 0.078 4.501 4.556 -0.223 0.000 0.245 260 H C -0.296 175.022 175.328 -0.017 0.000 1.599 260 H CA 0.202 56.243 56.048 -0.012 0.000 1.557 260 H CB -1.090 28.672 29.762 -0.001 0.000 1.823 260 H HN 0.297 nan 8.280 nan 0.000 0.614 261 I N 2.424 123.015 120.570 0.036 0.000 2.441 261 I HA -0.020 4.018 4.170 -0.221 0.000 0.287 261 I C -0.013 176.101 176.117 -0.006 0.000 1.049 261 I CA -0.091 61.213 61.300 0.006 0.000 1.381 261 I CB 0.622 38.617 38.000 -0.009 0.000 1.409 261 I HN 0.334 nan 8.210 nan 0.000 0.523 262 D N 7.158 127.542 120.400 -0.026 0.000 2.505 262 D HA 0.376 4.883 4.640 -0.221 0.000 0.250 262 D C -1.157 175.098 176.300 -0.074 0.000 1.164 262 D CA -0.348 53.629 54.000 -0.039 0.000 0.870 262 D CB 1.586 42.371 40.800 -0.025 0.000 1.160 262 D HN 0.255 nan 8.370 nan 0.000 0.549 263 V N 1.246 121.118 119.914 -0.070 0.000 2.459 263 V HA 0.854 4.842 4.120 -0.221 0.000 0.295 263 V C -0.183 175.878 176.094 -0.055 0.000 1.029 263 V CA -0.621 61.627 62.300 -0.087 0.000 0.874 263 V CB 1.614 33.400 31.823 -0.063 0.000 0.985 263 V HN 0.447 nan 8.190 nan 0.000 0.438 264 S N 3.066 118.735 115.700 -0.052 0.000 2.521 264 S HA 0.723 5.060 4.470 -0.221 0.000 0.295 264 S C -0.610 173.988 174.600 -0.002 0.000 1.098 264 S CA -0.432 57.753 58.200 -0.025 0.000 0.999 264 S CB 1.496 64.682 63.200 -0.024 0.000 1.034 264 S HN 1.014 nan 8.310 nan 0.000 0.483 265 c N 2.529 121.136 118.600 0.011 0.000 2.561 265 c HA 0.915 5.352 4.570 -0.221 0.000 0.319 265 c C 0.083 174.190 174.090 0.028 0.000 1.198 265 c CA -0.903 55.445 56.329 0.032 0.000 1.665 265 c CB 0.116 42.652 42.510 0.043 0.000 2.258 265 c HN 1.078 nan 8.230 nan 0.000 0.493 266 c N 0.631 119.254 118.600 0.038 0.000 3.086 266 c HA 0.734 5.171 4.570 -0.221 0.000 0.311 266 c C 1.096 175.210 174.090 0.039 0.000 1.260 266 c CA -0.145 56.204 56.329 0.035 0.000 1.426 266 c CB 0.677 43.208 42.510 0.035 0.000 1.826 266 c HN 0.965 nan 8.230 nan 0.000 0.474 267 T N -0.945 113.629 114.554 0.033 0.000 2.978 267 T HA 0.125 4.342 4.350 -0.221 0.000 0.262 267 T C 0.480 175.198 174.700 0.031 0.000 1.063 267 T CA 0.633 62.752 62.100 0.032 0.000 1.140 267 T CB -0.221 68.663 68.868 0.027 0.000 0.886 267 T HN 0.818 nan 8.240 nan 0.000 0.470 268 K N 2.256 122.676 120.400 0.033 0.000 2.143 268 K HA 0.516 4.703 4.320 -0.221 0.000 0.272 268 K C -0.179 176.442 176.600 0.036 0.000 1.001 268 K CA -0.447 55.858 56.287 0.030 0.000 0.915 268 K CB 1.155 33.673 32.500 0.029 0.000 1.047 268 K HN 0.033 nan 8.250 nan 0.000 0.458 269 S N 1.080 116.794 115.700 0.023 0.000 2.573 269 S HA 0.075 4.413 4.470 -0.221 0.000 0.297 269 S C 1.380 176.002 174.600 0.037 0.000 1.280 269 S CA 0.969 59.175 58.200 0.010 0.000 1.061 269 S CB 0.291 63.486 63.200 -0.009 0.000 0.812 269 S HN 0.960 nan 8.310 nan 0.000 0.500 270 G N 0.860 109.677 108.800 0.029 0.000 2.184 270 G HA2 -0.374 3.453 3.960 -0.221 0.000 0.264 270 G HA3 -0.374 3.453 3.960 -0.221 0.000 0.264 270 G C 1.074 176.166 174.900 0.321 0.000 0.975 270 G CA 0.512 45.717 45.100 0.174 0.000 0.642 270 G HN 1.335 nan 8.290 nan 0.000 0.536 271 c N 0.712 119.417 118.600 0.174 0.000 2.466 271 c HA 0.210 4.648 4.570 -0.221 0.000 0.283 271 c C 1.867 176.045 174.090 0.147 0.000 1.472 271 c CA 0.833 57.244 56.329 0.137 0.000 1.765 271 c CB -1.036 41.521 42.510 0.079 0.000 1.724 271 c HN 0.745 nan 8.230 nan 0.000 0.560 272 N N -0.324 118.496 118.700 0.200 0.000 2.327 272 N HA -0.012 4.596 4.740 -0.221 0.000 0.231 272 N C 0.181 175.768 175.510 0.127 0.000 1.130 272 N CA -0.259 52.879 53.050 0.147 0.000 0.845 272 N CB -1.132 37.427 38.487 0.120 0.000 1.073 272 N HN 0.700 nan 8.380 nan 0.000 0.496 273 H N 1.893 120.972 119.070 0.016 0.000 3.001 273 H HA 0.046 4.470 4.556 -0.219 0.000 0.334 273 H C -1.438 173.750 175.328 -0.234 0.000 1.034 273 H CA -0.605 55.233 56.048 -0.350 0.000 1.420 273 H CB 1.364 30.983 29.762 -0.237 0.000 1.405 273 H HN -0.003 nan 8.280 nan 0.000 0.593 274 P HA -0.150 nan 4.420 nan 0.000 0.216 274 P C 0.854 178.163 177.300 0.016 0.000 1.153 274 P CA 1.380 64.387 63.100 -0.154 0.000 0.858 274 P CB 0.315 31.863 31.700 -0.255 0.000 0.789 275 D N -1.436 119.095 120.400 0.219 0.000 2.348 275 D HA -0.027 4.480 4.640 -0.221 0.000 0.216 275 D C 1.424 177.746 176.300 0.037 0.000 0.970 275 D CA 0.745 54.814 54.000 0.115 0.000 0.889 275 D CB -0.236 40.622 40.800 0.098 0.000 0.912 275 D HN 0.208 nan 8.370 nan 0.000 0.524 276 L N 0.489 121.745 121.223 0.054 0.000 2.607 276 L HA 0.072 4.279 4.340 -0.221 0.000 0.228 276 L C 0.213 177.088 176.870 0.009 0.000 1.123 276 L CA 0.014 54.862 54.840 0.013 0.000 0.890 276 L CB 0.216 42.288 42.059 0.021 0.000 1.103 276 L HN -0.270 nan 8.230 nan 0.000 0.468 277 D N 0.221 120.624 120.400 0.005 0.000 2.648 277 D HA 0.023 4.531 4.640 -0.221 0.000 0.229 277 D C 0.089 176.382 176.300 -0.011 0.000 1.119 277 D CA 0.657 54.651 54.000 -0.010 0.000 0.850 277 D CB 1.073 41.859 40.800 -0.023 0.000 1.169 277 D HN -0.188 nan 8.370 nan 0.000 0.489 278 V N 0.000 119.907 119.914 -0.012 0.000 2.409 278 V HA 0.000 3.987 4.120 -0.221 0.000 0.244 278 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 278 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 278 V HN 0.000 nan 8.190 nan 0.000 0.556