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 2p2u_1_A DATA FIRST_RESID 9 DATA SEQUENCE VIVADIRQAE GALAEIATID RKVGEIEAQX NEAIDAAKAR ASQKSAPLLA DATA SEQUENCE RRKELEDGVA TFATLNKTEX FXXXKSLDLG FGTIGFRLST QIVQXSKITK DATA SEQUENCE DXTLERLRQF GISEGIRIKE DVNKEAXQGW PDERLEXVGL KRRTTDAFYI DATA SEQUENCE EIN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.097 176.094 0.005 0.000 1.182 9 V CA 0.000 62.304 62.300 0.007 0.000 1.235 9 V CB 0.000 31.830 31.823 0.011 0.000 1.184 10 I N 3.998 124.570 120.570 0.003 0.000 2.468 10 I HA 0.404 4.566 4.170 -0.013 0.000 0.284 10 I C -0.362 175.754 176.117 -0.002 0.000 1.038 10 I CA -0.732 60.567 61.300 -0.001 0.000 1.083 10 I CB 1.991 39.989 38.000 -0.004 0.000 1.223 10 I HN 0.276 nan 8.210 nan 0.000 0.443 11 V N 5.932 125.844 119.914 -0.004 0.000 2.096 11 V HA 0.163 4.275 4.120 -0.013 0.000 0.259 11 V C 1.488 177.576 176.094 -0.011 0.000 1.420 11 V CA 0.043 62.341 62.300 -0.003 0.000 1.336 11 V CB 0.407 32.232 31.823 0.004 0.000 1.394 11 V HN 0.949 nan 8.190 nan 0.000 0.494 12 A N 2.902 125.716 122.820 -0.010 0.000 2.178 12 A HA -0.003 4.309 4.320 -0.013 0.000 0.218 12 A C 0.902 178.478 177.584 -0.013 0.000 1.157 12 A CA 1.636 53.666 52.037 -0.013 0.000 0.689 12 A CB -0.357 18.637 19.000 -0.010 0.000 0.787 12 A HN 0.889 nan 8.150 nan 0.000 0.465 13 D N -4.479 115.915 120.400 -0.011 0.000 2.665 13 D HA 0.323 4.955 4.640 -0.013 0.000 0.287 13 D C 0.164 176.459 176.300 -0.008 0.000 1.266 13 D CA -0.713 53.280 54.000 -0.011 0.000 0.830 13 D CB -0.231 40.564 40.800 -0.008 0.000 1.356 13 D HN -0.183 nan 8.370 nan 0.000 0.437 14 I N -0.003 120.562 120.570 -0.008 0.000 2.264 14 I HA -0.104 4.058 4.170 -0.013 0.000 0.248 14 I C 2.498 178.614 176.117 -0.001 0.000 1.111 14 I CA 1.120 62.417 61.300 -0.005 0.000 1.382 14 I CB -0.327 37.670 38.000 -0.005 0.000 1.060 14 I HN 0.464 nan 8.210 nan 0.000 0.418 15 R N 0.506 121.006 120.500 -0.001 0.000 2.083 15 R HA -0.198 4.134 4.340 -0.013 0.000 0.237 15 R C 2.220 178.521 176.300 0.002 0.000 1.137 15 R CA 1.660 57.760 56.100 0.000 0.000 0.951 15 R CB -0.373 29.926 30.300 -0.001 0.000 0.851 15 R HN 0.385 nan 8.270 nan 0.000 0.434 16 Q N -0.874 118.927 119.800 0.001 0.000 2.368 16 Q HA -0.122 4.210 4.340 -0.013 0.000 0.210 16 Q C 1.691 177.696 176.000 0.007 0.000 0.982 16 Q CA 1.241 57.046 55.803 0.003 0.000 0.884 16 Q CB 0.006 28.745 28.738 0.001 0.000 0.933 16 Q HN 0.482 nan 8.270 nan 0.000 0.460 17 A N 0.781 123.606 122.820 0.009 0.000 1.831 17 A HA -0.174 4.138 4.320 -0.013 0.000 0.213 17 A C 1.739 179.332 177.584 0.014 0.000 1.223 17 A CA 0.900 52.947 52.037 0.018 0.000 0.604 17 A CB -0.562 18.451 19.000 0.021 0.000 0.878 17 A HN 0.295 nan 8.150 nan 0.000 0.450 18 E N -0.588 119.617 120.200 0.009 0.000 2.276 18 E HA -0.318 4.025 4.350 -0.013 0.000 0.226 18 E C 1.853 178.456 176.600 0.004 0.000 1.090 18 E CA 1.524 57.927 56.400 0.005 0.000 0.930 18 E CB -0.538 29.164 29.700 0.003 0.000 0.791 18 E HN 0.581 nan 8.360 nan 0.000 0.467 19 G N 0.480 109.284 108.800 0.005 0.000 2.808 19 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.211 19 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.211 19 G C 1.544 176.448 174.900 0.006 0.000 1.364 19 G CA 2.058 47.161 45.100 0.005 0.000 0.824 19 G HN 0.496 nan 8.290 nan 0.000 0.630 20 A N 0.504 123.329 122.820 0.009 0.000 1.886 20 A HA -0.248 4.065 4.320 -0.013 0.000 0.240 20 A C 2.320 179.908 177.584 0.008 0.000 1.875 20 A CA 2.363 54.407 52.037 0.012 0.000 0.760 20 A CB -1.041 17.972 19.000 0.022 0.000 0.849 20 A HN 0.481 nan 8.150 nan 0.000 0.505 21 L N -1.374 119.853 121.223 0.007 0.000 2.633 21 L HA -0.041 4.291 4.340 -0.013 0.000 0.235 21 L C 2.517 179.385 176.870 -0.003 0.000 1.163 21 L CA 0.616 55.455 54.840 -0.002 0.000 0.859 21 L CB -0.858 41.197 42.059 -0.007 0.000 0.973 21 L HN 0.600 nan 8.230 nan 0.000 0.451 22 A N -0.084 122.736 122.820 -0.000 0.000 1.920 22 A HA -0.082 4.230 4.320 -0.013 0.000 0.209 22 A C 2.207 179.790 177.584 -0.001 0.000 1.229 22 A CA 0.428 52.464 52.037 -0.001 0.000 0.671 22 A CB -0.047 18.954 19.000 0.000 0.000 0.886 22 A HN 0.326 nan 8.150 nan 0.000 0.461 23 E N 0.308 120.509 120.200 0.001 0.000 2.012 23 E HA -0.224 4.119 4.350 -0.013 0.000 0.197 23 E C 1.763 178.363 176.600 -0.000 0.000 1.007 23 E CA 1.747 58.148 56.400 0.001 0.000 0.816 23 E CB -0.326 29.375 29.700 0.003 0.000 0.762 23 E HN 0.541 nan 8.360 nan 0.000 0.451 24 I N 1.067 121.636 120.570 -0.001 0.000 2.103 24 I HA -0.384 3.778 4.170 -0.013 0.000 0.241 24 I C 2.442 178.556 176.117 -0.006 0.000 1.036 24 I CA 1.734 63.032 61.300 -0.004 0.000 1.300 24 I CB -0.354 37.641 38.000 -0.008 0.000 1.010 24 I HN 0.276 nan 8.210 nan 0.000 0.406 25 A N -1.023 121.794 122.820 -0.006 0.000 2.172 25 A HA -0.139 4.174 4.320 -0.013 0.000 0.216 25 A C 2.255 179.837 177.584 -0.004 0.000 1.154 25 A CA 1.977 54.010 52.037 -0.006 0.000 0.701 25 A CB -0.739 18.257 19.000 -0.006 0.000 0.789 25 A HN 0.449 nan 8.150 nan 0.000 0.465 26 T N 0.285 114.837 114.554 -0.003 0.000 2.852 26 T HA -0.020 4.323 4.350 -0.013 0.000 0.256 26 T C 1.833 176.532 174.700 -0.002 0.000 1.038 26 T CA 1.099 63.198 62.100 -0.002 0.000 1.141 26 T CB -0.220 68.647 68.868 -0.001 0.000 0.869 26 T HN 0.346 nan 8.240 nan 0.000 0.439 27 I N 2.121 122.690 120.570 -0.002 0.000 2.118 27 I HA -0.197 3.965 4.170 -0.013 0.000 0.241 27 I C 2.146 178.261 176.117 -0.003 0.000 1.070 27 I CA 1.716 63.015 61.300 -0.002 0.000 1.327 27 I CB -1.440 36.559 38.000 -0.002 0.000 1.034 27 I HN 0.198 nan 8.210 nan 0.000 0.405 28 D N 0.300 120.697 120.400 -0.004 0.000 2.158 28 D HA -0.186 4.447 4.640 -0.013 0.000 0.197 28 D C 2.453 178.751 176.300 -0.004 0.000 0.995 28 D CA 1.114 55.111 54.000 -0.005 0.000 0.846 28 D CB -0.173 40.623 40.800 -0.007 0.000 0.941 28 D HN 0.254 nan 8.370 nan 0.000 0.456 29 R N -0.256 120.242 120.500 -0.004 0.000 2.100 29 R HA -0.013 4.319 4.340 -0.013 0.000 0.220 29 R C 1.885 178.184 176.300 -0.003 0.000 1.091 29 R CA 0.775 56.873 56.100 -0.003 0.000 0.986 29 R CB 0.181 30.479 30.300 -0.003 0.000 0.888 29 R HN -0.051 nan 8.270 nan 0.000 0.444 30 K N 0.042 120.441 120.400 -0.002 0.000 1.968 30 K HA -0.072 4.241 4.320 -0.013 0.000 0.215 30 K C 1.841 178.439 176.600 -0.002 0.000 1.040 30 K CA 1.343 57.629 56.287 -0.002 0.000 0.959 30 K CB -0.702 31.797 32.500 -0.001 0.000 0.740 30 K HN -0.123 nan 8.250 nan 0.000 0.443 31 V N 0.764 120.677 119.914 -0.002 0.000 2.241 31 V HA -0.362 3.750 4.120 -0.013 0.000 0.256 31 V C 2.109 178.201 176.094 -0.003 0.000 1.060 31 V CA 2.457 64.756 62.300 -0.002 0.000 1.065 31 V CB -1.321 30.501 31.823 -0.003 0.000 0.685 31 V HN 0.735 nan 8.190 nan 0.000 0.467 32 G N -1.253 107.545 108.800 -0.003 0.000 2.621 32 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.215 32 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.215 32 G C 1.302 176.200 174.900 -0.003 0.000 1.127 32 G CA 1.176 46.274 45.100 -0.004 0.000 0.747 32 G HN 0.801 nan 8.290 nan 0.000 0.561 33 E N -0.914 119.284 120.200 -0.003 0.000 2.421 33 E HA 0.127 4.469 4.350 -0.013 0.000 0.209 33 E C 2.079 178.678 176.600 -0.002 0.000 0.871 33 E CA -0.438 55.961 56.400 -0.003 0.000 1.064 33 E CB -0.042 29.657 29.700 -0.002 0.000 1.075 33 E HN 0.347 nan 8.360 nan 0.000 0.513 34 I N 1.947 122.516 120.570 -0.002 0.000 2.118 34 I HA -0.267 3.896 4.170 -0.013 0.000 0.241 34 I C 1.732 177.848 176.117 -0.002 0.000 1.070 34 I CA 1.679 62.978 61.300 -0.002 0.000 1.327 34 I CB -0.056 37.943 38.000 -0.002 0.000 1.034 34 I HN 0.186 nan 8.210 nan 0.000 0.405 35 E N 0.090 120.288 120.200 -0.003 0.000 2.526 35 E HA -0.056 4.286 4.350 -0.013 0.000 0.198 35 E C 1.575 178.173 176.600 -0.003 0.000 1.091 35 E CA 0.478 56.876 56.400 -0.003 0.000 0.880 35 E CB 0.105 29.803 29.700 -0.003 0.000 0.873 35 E HN 0.507 nan 8.360 nan 0.000 0.527 36 A N -0.002 122.817 122.820 -0.003 0.000 1.993 36 A HA 0.073 4.386 4.320 -0.013 0.000 0.207 36 A C 1.181 178.763 177.584 -0.003 0.000 1.224 36 A CA -0.041 51.994 52.037 -0.003 0.000 0.749 36 A CB 0.296 19.294 19.000 -0.003 0.000 0.884 36 A HN 0.103 nan 8.150 nan 0.000 0.467 40 E N 0.565 120.763 120.200 -0.003 0.000 2.307 40 E HA 0.278 4.621 4.350 -0.013 0.000 0.195 40 E C 1.562 178.160 176.600 -0.003 0.000 0.975 40 E CA 0.761 57.159 56.400 -0.003 0.000 0.878 40 E CB 0.267 29.966 29.700 -0.003 0.000 0.845 40 E HN 0.234 nan 8.360 nan 0.000 0.488 41 A N 1.037 123.855 122.820 -0.003 0.000 1.898 41 A HA -0.012 4.301 4.320 -0.013 0.000 0.214 41 A C 2.075 179.657 177.584 -0.003 0.000 1.183 41 A CA 0.741 52.776 52.037 -0.003 0.000 0.622 41 A CB -0.416 18.582 19.000 -0.003 0.000 0.824 41 A HN 0.306 nan 8.150 nan 0.000 0.444 42 I N -0.372 120.196 120.570 -0.003 0.000 2.353 42 I HA -0.186 3.977 4.170 -0.013 0.000 0.248 42 I C 1.861 177.976 176.117 -0.003 0.000 1.119 42 I CA 1.249 62.547 61.300 -0.003 0.000 1.417 42 I CB -0.217 37.781 38.000 -0.003 0.000 1.078 42 I HN 0.221 nan 8.210 nan 0.000 0.421 43 D N 0.836 121.234 120.400 -0.003 0.000 2.117 43 D HA -0.129 4.504 4.640 -0.013 0.000 0.198 43 D C 2.237 178.535 176.300 -0.003 0.000 0.982 43 D CA 1.476 55.474 54.000 -0.003 0.000 0.828 43 D CB -0.038 40.760 40.800 -0.003 0.000 0.967 43 D HN 0.302 nan 8.370 nan 0.000 0.464 44 A N 0.471 123.289 122.820 -0.003 0.000 1.930 44 A HA 0.033 4.345 4.320 -0.013 0.000 0.217 44 A C 2.239 179.820 177.584 -0.004 0.000 1.175 44 A CA 1.990 54.025 52.037 -0.003 0.000 0.627 44 A CB -0.686 18.312 19.000 -0.003 0.000 0.815 44 A HN 0.233 nan 8.150 nan 0.000 0.443 45 A N -0.037 122.781 122.820 -0.004 0.000 1.873 45 A HA -0.129 4.183 4.320 -0.013 0.000 0.215 45 A C 2.064 179.645 177.584 -0.004 0.000 1.186 45 A CA 1.662 53.696 52.037 -0.004 0.000 0.616 45 A CB -0.453 18.544 19.000 -0.004 0.000 0.823 45 A HN 0.483 nan 8.150 nan 0.000 0.442 46 K N -0.406 119.991 120.400 -0.004 0.000 2.281 46 K HA -0.079 4.233 4.320 -0.013 0.000 0.203 46 K C 1.987 178.585 176.600 -0.004 0.000 1.046 46 K CA 0.960 57.245 56.287 -0.004 0.000 0.938 46 K CB -0.208 32.290 32.500 -0.004 0.000 0.737 46 K HN 0.493 nan 8.250 nan 0.000 0.458 47 A N 0.798 123.615 122.820 -0.004 0.000 1.956 47 A HA 0.007 4.320 4.320 -0.013 0.000 0.212 47 A C 1.967 179.549 177.584 -0.005 0.000 1.188 47 A CA 0.354 52.388 52.037 -0.004 0.000 0.675 47 A CB -0.063 18.935 19.000 -0.004 0.000 0.845 47 A HN 0.100 nan 8.150 nan 0.000 0.455 48 R N -0.167 120.330 120.500 -0.005 0.000 2.070 48 R HA -0.094 4.238 4.340 -0.013 0.000 0.233 48 R C 2.519 178.816 176.300 -0.006 0.000 1.137 48 R CA 1.270 57.367 56.100 -0.005 0.000 0.945 48 R CB -0.454 29.843 30.300 -0.005 0.000 0.845 48 R HN 0.490 nan 8.270 nan 0.000 0.430 49 A N 0.448 123.264 122.820 -0.006 0.000 1.842 49 A HA -0.275 4.038 4.320 -0.013 0.000 0.217 49 A C 2.136 179.716 177.584 -0.007 0.000 1.206 49 A CA 2.311 54.344 52.037 -0.006 0.000 0.630 49 A CB -1.182 17.814 19.000 -0.006 0.000 0.839 49 A HN 0.413 nan 8.150 nan 0.000 0.447 50 S N -0.958 114.738 115.700 -0.006 0.000 2.440 50 S HA -0.238 4.224 4.470 -0.013 0.000 0.238 50 S C 2.129 176.725 174.600 -0.006 0.000 1.010 50 S CA 1.746 59.942 58.200 -0.006 0.000 0.972 50 S CB -0.435 62.762 63.200 -0.006 0.000 0.774 50 S HN 0.650 nan 8.310 nan 0.000 0.501 51 Q N 0.412 120.208 119.800 -0.006 0.000 2.016 51 Q HA -0.092 4.240 4.340 -0.013 0.000 0.200 51 Q C 1.832 177.828 176.000 -0.007 0.000 0.978 51 Q CA 1.117 56.916 55.803 -0.006 0.000 0.833 51 Q CB -0.193 28.541 28.738 -0.006 0.000 0.895 51 Q HN 0.434 nan 8.270 nan 0.000 0.427 52 K N 0.470 120.866 120.400 -0.008 0.000 2.211 52 K HA -0.057 4.255 4.320 -0.013 0.000 0.203 52 K C 2.032 178.626 176.600 -0.010 0.000 1.050 52 K CA 1.362 57.644 56.287 -0.009 0.000 0.945 52 K CB -0.019 32.475 32.500 -0.009 0.000 0.732 52 K HN 0.281 nan 8.250 nan 0.000 0.451 53 S N -0.444 115.250 115.700 -0.010 0.000 2.540 53 S HA 0.229 4.692 4.470 -0.013 0.000 0.218 53 S C 1.919 176.513 174.600 -0.011 0.000 0.977 53 S CA 0.300 58.493 58.200 -0.011 0.000 0.918 53 S CB 0.467 63.660 63.200 -0.011 0.000 0.806 53 S HN 0.188 nan 8.310 nan 0.000 0.496 54 A N 3.224 126.038 122.820 -0.009 0.000 1.873 54 A HA 0.195 4.507 4.320 -0.013 0.000 0.215 54 A C 0.037 177.616 177.584 -0.009 0.000 1.186 54 A CA 1.177 53.209 52.037 -0.009 0.000 0.616 54 A CB -1.714 17.282 19.000 -0.007 0.000 0.823 54 A HN 0.564 nan 8.150 nan 0.000 0.442 55 P HA -0.099 nan 4.420 nan 0.000 0.216 55 P C 1.266 178.557 177.300 -0.014 0.000 1.153 55 P CA 0.675 63.768 63.100 -0.011 0.000 0.848 55 P CB -0.130 31.564 31.700 -0.011 0.000 0.787 56 L N -1.361 119.853 121.223 -0.015 0.000 2.042 56 L HA -0.168 4.164 4.340 -0.013 0.000 0.210 56 L C 2.437 179.296 176.870 -0.018 0.000 1.076 56 L CA 1.788 56.616 54.840 -0.019 0.000 0.749 56 L CB -1.582 40.465 42.059 -0.020 0.000 0.893 56 L HN -0.082 nan 8.230 nan 0.000 0.432 57 L N -1.608 119.605 121.223 -0.015 0.000 2.313 57 L HA -0.037 4.295 4.340 -0.013 0.000 0.214 57 L C 2.529 179.391 176.870 -0.012 0.000 1.119 57 L CA 0.687 55.519 54.840 -0.014 0.000 0.809 57 L CB -0.628 41.424 42.059 -0.012 0.000 0.933 57 L HN 0.221 nan 8.230 nan 0.000 0.449 58 A N 0.456 123.269 122.820 -0.011 0.000 1.873 58 A HA -0.224 4.089 4.320 -0.013 0.000 0.215 58 A C 2.380 179.957 177.584 -0.011 0.000 1.186 58 A CA 1.691 53.722 52.037 -0.010 0.000 0.616 58 A CB -0.424 18.571 19.000 -0.009 0.000 0.823 58 A HN 0.317 nan 8.150 nan 0.000 0.442 59 R N -0.203 120.289 120.500 -0.014 0.000 2.081 59 R HA -0.086 4.246 4.340 -0.013 0.000 0.235 59 R C 2.320 178.609 176.300 -0.019 0.000 1.131 59 R CA 1.740 57.830 56.100 -0.017 0.000 0.960 59 R CB -0.394 29.893 30.300 -0.021 0.000 0.856 59 R HN 0.497 nan 8.270 nan 0.000 0.436 60 R N 0.011 120.499 120.500 -0.021 0.000 2.159 60 R HA -0.177 4.155 4.340 -0.013 0.000 0.237 60 R C 1.621 177.912 176.300 -0.016 0.000 1.131 60 R CA 1.686 57.773 56.100 -0.022 0.000 0.982 60 R CB -0.061 30.226 30.300 -0.022 0.000 0.868 60 R HN 0.029 nan 8.270 nan 0.000 0.453 61 K N 1.085 121.478 120.400 -0.012 0.000 1.974 61 K HA -0.108 4.205 4.320 -0.013 0.000 0.211 61 K C 1.460 178.057 176.600 -0.004 0.000 1.039 61 K CA 2.091 58.373 56.287 -0.007 0.000 0.947 61 K CB -0.330 32.167 32.500 -0.005 0.000 0.735 61 K HN 0.166 nan 8.250 nan 0.000 0.441 62 E N 0.073 120.271 120.200 -0.004 0.000 2.276 62 E HA -0.304 4.039 4.350 -0.013 0.000 0.226 62 E C 1.960 178.558 176.600 -0.003 0.000 1.090 62 E CA 2.237 58.636 56.400 -0.002 0.000 0.930 62 E CB -0.454 29.242 29.700 -0.006 0.000 0.791 62 E HN 0.279 nan 8.360 nan 0.000 0.467 63 L N -0.028 121.189 121.223 -0.009 0.000 2.049 63 L HA -0.100 4.232 4.340 -0.013 0.000 0.203 63 L C 2.678 179.545 176.870 -0.004 0.000 1.074 63 L CA 1.007 55.839 54.840 -0.013 0.000 0.749 63 L CB -0.431 41.613 42.059 -0.024 0.000 0.907 63 L HN 0.115 nan 8.230 nan 0.000 0.439 64 E N 0.522 120.719 120.200 -0.006 0.000 2.065 64 E HA -0.281 4.061 4.350 -0.013 0.000 0.201 64 E C 1.516 178.121 176.600 0.008 0.000 1.016 64 E CA 1.956 58.355 56.400 -0.002 0.000 0.818 64 E CB 0.072 29.767 29.700 -0.008 0.000 0.749 64 E HN 0.382 nan 8.360 nan 0.000 0.453 65 D N -0.749 119.658 120.400 0.010 0.000 2.174 65 D HA -0.172 4.460 4.640 -0.013 0.000 0.215 65 D C 1.768 178.093 176.300 0.041 0.000 1.021 65 D CA 1.587 55.600 54.000 0.022 0.000 0.910 65 D CB -1.175 39.637 40.800 0.019 0.000 1.142 65 D HN 0.425 nan 8.370 nan 0.000 0.473 66 G N 0.534 109.358 108.800 0.039 0.000 3.206 66 G HA2 -0.435 3.517 3.960 -0.013 0.000 0.339 66 G HA3 -0.435 3.517 3.960 -0.013 0.000 0.339 66 G C 1.738 176.691 174.900 0.089 0.000 1.543 66 G CA 2.502 47.631 45.100 0.048 0.000 1.623 66 G HN 0.331 nan 8.290 nan 0.000 0.965 67 V N 1.459 121.419 119.914 0.076 0.000 2.594 67 V HA 0.021 4.133 4.120 -0.013 0.000 0.253 67 V C 3.166 179.392 176.094 0.220 0.000 1.069 67 V CA 2.381 64.769 62.300 0.147 0.000 1.082 67 V CB -0.882 30.996 31.823 0.093 0.000 0.680 67 V HN 0.779 nan 8.190 nan 0.000 0.469 68 A N 1.158 124.050 122.820 0.120 0.000 1.826 68 A HA -0.189 4.123 4.320 -0.013 0.000 0.214 68 A C 2.565 180.221 177.584 0.120 0.000 1.212 68 A CA 2.417 54.499 52.037 0.076 0.000 0.605 68 A CB -1.306 17.712 19.000 0.030 0.000 0.861 68 A HN 0.568 nan 8.150 nan 0.000 0.447 69 T N -1.846 112.779 114.554 0.120 0.000 2.653 69 T HA -0.311 4.031 4.350 -0.013 0.000 0.268 69 T C 1.719 176.515 174.700 0.161 0.000 1.035 69 T CA 1.947 64.121 62.100 0.124 0.000 1.154 69 T CB -0.874 68.055 68.868 0.101 0.000 0.862 69 T HN 0.479 nan 8.240 nan 0.000 0.441 70 F N 3.210 123.201 119.950 0.069 0.000 2.063 70 F HA -0.076 4.443 4.527 -0.013 0.000 0.298 70 F C 2.652 178.530 175.800 0.131 0.000 1.109 70 F CA 1.549 59.597 58.000 0.080 0.000 1.212 70 F CB -0.998 38.038 39.000 0.060 0.000 0.973 70 F HN 0.281 nan 8.300 nan 0.000 0.480 71 A N -0.370 122.471 122.820 0.035 0.000 1.969 71 A HA -0.119 4.193 4.320 -0.013 0.000 0.218 71 A C 2.230 179.957 177.584 0.237 0.000 1.169 71 A CA 2.224 54.298 52.037 0.063 0.000 0.635 71 A CB -1.543 17.591 19.000 0.223 0.000 0.810 71 A HN 0.620 nan 8.150 nan 0.000 0.445 72 T N -1.204 113.490 114.554 0.234 0.000 2.623 72 T HA -0.106 4.237 4.350 -0.013 0.000 0.254 72 T C 1.810 176.556 174.700 0.076 0.000 1.075 72 T CA 1.338 63.579 62.100 0.236 0.000 1.177 72 T CB -0.909 68.087 68.868 0.213 0.000 0.869 72 T HN 0.264 nan 8.240 nan 0.000 0.403 73 L N 1.482 122.730 121.223 0.042 0.000 2.232 73 L HA -0.207 4.125 4.340 -0.013 0.000 0.219 73 L C 1.996 178.843 176.870 -0.038 0.000 1.086 73 L CA 1.829 56.673 54.840 0.006 0.000 0.789 73 L CB -0.741 41.332 42.059 0.023 0.000 0.890 73 L HN 0.544 nan 8.230 nan 0.000 0.441 74 N N -0.822 117.816 118.700 -0.103 0.000 2.275 74 N HA -0.004 4.728 4.740 -0.013 0.000 0.236 74 N C 1.331 176.811 175.510 -0.050 0.000 1.154 74 N CA -0.041 52.920 53.050 -0.149 0.000 0.866 74 N CB 0.656 38.901 38.487 -0.403 0.000 1.093 74 N HN 0.347 nan 8.380 nan 0.000 0.515 75 K N 1.073 121.496 120.400 0.038 0.000 2.001 75 K HA -0.118 4.194 4.320 -0.013 0.000 0.208 75 K C 2.006 178.684 176.600 0.131 0.000 1.048 75 K CA 1.832 58.214 56.287 0.158 0.000 0.932 75 K CB -0.022 32.477 32.500 -0.003 0.000 0.715 75 K HN 0.148 nan 8.250 nan 0.000 0.437 76 T N -0.342 114.227 114.554 0.025 0.000 2.708 76 T HA -0.181 4.161 4.350 -0.013 0.000 0.266 76 T C 0.794 175.505 174.700 0.017 0.000 1.037 76 T CA 0.989 63.093 62.100 0.006 0.000 1.146 76 T CB -0.536 68.320 68.868 -0.019 0.000 0.865 76 T HN 0.475 nan 8.240 nan 0.000 0.435 84 S N 1.648 117.545 115.700 0.328 0.000 2.571 84 S HA 0.367 4.829 4.470 -0.013 0.000 0.238 84 S C -0.920 173.826 174.600 0.244 0.000 1.153 84 S CA -0.739 57.640 58.200 0.299 0.000 1.141 84 S CB 0.969 64.258 63.200 0.148 0.000 1.133 84 S HN 0.327 nan 8.310 nan 0.000 0.464 85 L N 3.280 124.680 121.223 0.295 0.000 2.456 85 L HA 0.374 4.707 4.340 -0.013 0.000 0.277 85 L C 0.102 177.031 176.870 0.099 0.000 1.124 85 L CA 0.355 55.252 54.840 0.095 0.000 0.880 85 L CB 0.215 42.232 42.059 -0.070 0.000 1.192 85 L HN 0.725 nan 8.230 nan 0.000 0.463 86 D N 4.830 125.265 120.400 0.059 0.000 2.417 86 D HA 0.034 4.667 4.640 -0.013 0.000 0.250 86 D C 0.321 176.638 176.300 0.029 0.000 1.166 86 D CA 0.352 54.378 54.000 0.042 0.000 0.881 86 D CB 0.835 41.647 40.800 0.020 0.000 1.164 86 D HN 0.645 nan 8.370 nan 0.000 0.467 87 L N 3.323 124.570 121.223 0.039 0.000 3.066 87 L HA 0.238 4.571 4.340 -0.013 0.000 0.265 87 L C 1.836 178.687 176.870 -0.030 0.000 1.232 87 L CA -0.005 54.853 54.840 0.031 0.000 1.031 87 L CB 0.114 42.223 42.059 0.082 0.000 1.379 87 L HN 0.746 nan 8.230 nan 0.000 0.563 88 G N 1.032 109.786 108.800 -0.077 0.000 3.163 88 G HA2 -0.418 3.534 3.960 -0.013 0.000 0.227 88 G HA3 -0.418 3.534 3.960 -0.013 0.000 0.227 88 G C 0.833 175.626 174.900 -0.177 0.000 1.300 88 G CA 1.007 45.989 45.100 -0.196 0.000 0.867 88 G HN 0.349 nan 8.290 nan 0.000 0.533 89 F N 2.267 122.219 119.950 0.004 0.000 2.558 89 F HA 0.410 4.929 4.527 -0.013 0.000 0.298 89 F C 1.852 177.656 175.800 0.005 0.000 1.119 89 F CA 0.965 58.967 58.000 0.003 0.000 1.451 89 F CB 0.493 39.492 39.000 -0.001 0.000 1.091 89 F HN 0.748 nan 8.300 nan 0.000 0.563 90 G N -0.835 108.074 108.800 0.182 0.000 2.320 90 G HA2 0.248 4.200 3.960 -0.013 0.000 0.297 90 G HA3 0.248 4.200 3.960 -0.013 0.000 0.297 90 G C -1.443 173.510 174.900 0.089 0.000 1.344 90 G CA -0.962 44.205 45.100 0.111 0.000 0.851 90 G HN -0.238 nan 8.290 nan 0.000 0.567 91 T N 0.622 115.219 114.554 0.071 0.000 2.907 91 T HA 0.653 4.996 4.350 -0.013 0.000 0.284 91 T C 0.667 175.414 174.700 0.079 0.000 1.004 91 T CA 0.235 62.381 62.100 0.077 0.000 1.063 91 T CB 0.982 69.890 68.868 0.066 0.000 0.992 91 T HN 0.853 nan 8.240 nan 0.000 0.483 92 I N -1.073 119.570 120.570 0.121 0.000 3.540 92 I HA 1.010 5.173 4.170 -0.013 0.000 0.288 92 I C 0.455 176.654 176.117 0.136 0.000 1.169 92 I CA -0.932 60.431 61.300 0.105 0.000 1.038 92 I CB 1.632 39.725 38.000 0.155 0.000 1.338 92 I HN 0.837 nan 8.210 nan 0.000 0.507 93 G N 0.478 109.221 108.800 -0.095 0.000 2.293 93 G HA2 0.186 4.138 3.960 -0.013 0.000 0.282 93 G HA3 0.186 4.138 3.960 -0.013 0.000 0.282 93 G C -1.937 172.472 174.900 -0.819 0.000 1.299 93 G CA -0.920 43.868 45.100 -0.520 0.000 1.018 93 G HN 0.623 nan 8.290 nan 0.000 0.478 94 F N 0.690 120.377 119.950 -0.439 0.000 2.539 94 F HA 0.795 5.315 4.527 -0.013 0.000 0.318 94 F C 0.540 176.244 175.800 -0.161 0.000 1.135 94 F CA -0.595 57.229 58.000 -0.294 0.000 0.915 94 F CB 2.451 41.236 39.000 -0.358 0.000 1.176 94 F HN 0.545 nan 8.300 nan 0.000 0.440 95 R N 2.954 123.495 120.500 0.068 0.000 2.803 95 R HA 0.675 5.008 4.340 -0.013 0.000 0.276 95 R C -1.550 174.776 176.300 0.042 0.000 0.978 95 R CA -0.881 55.242 56.100 0.038 0.000 0.939 95 R CB 1.746 32.050 30.300 0.007 0.000 1.179 95 R HN 0.694 nan 8.270 nan 0.000 0.472 96 L N 3.062 124.300 121.223 0.026 0.000 2.257 96 L HA 0.313 4.645 4.340 -0.013 0.000 0.290 96 L C -0.400 176.477 176.870 0.012 0.000 1.044 96 L CA -0.337 54.514 54.840 0.017 0.000 0.810 96 L CB 1.567 43.632 42.059 0.009 0.000 1.193 96 L HN 0.683 nan 8.230 nan 0.000 0.425 97 S N 0.989 116.696 115.700 0.012 0.000 2.498 97 S HA 0.419 4.881 4.470 -0.013 0.000 0.317 97 S C -0.240 174.364 174.600 0.007 0.000 1.090 97 S CA -0.673 57.532 58.200 0.008 0.000 1.089 97 S CB 1.665 64.870 63.200 0.008 0.000 0.997 97 S HN 0.432 nan 8.310 nan 0.000 0.470 98 T N 3.669 118.226 114.554 0.005 0.000 2.806 98 T HA 0.377 4.719 4.350 -0.013 0.000 0.290 98 T C -0.596 174.107 174.700 0.005 0.000 0.966 98 T CA -0.224 61.879 62.100 0.004 0.000 1.060 98 T CB 0.794 69.664 68.868 0.003 0.000 0.927 98 T HN 0.727 nan 8.240 nan 0.000 0.485 99 Q N 3.445 123.248 119.800 0.005 0.000 2.375 99 Q HA 0.512 4.844 4.340 -0.013 0.000 0.271 99 Q C -1.092 174.911 176.000 0.005 0.000 1.074 99 Q CA -0.755 55.051 55.803 0.005 0.000 0.808 99 Q CB 1.845 30.585 28.738 0.005 0.000 1.327 99 Q HN 0.621 nan 8.270 nan 0.000 0.441 100 I N 3.083 123.657 120.570 0.006 0.000 2.331 100 I HA 0.390 4.552 4.170 -0.013 0.000 0.292 100 I C -0.430 175.691 176.117 0.007 0.000 0.998 100 I CA -0.506 60.798 61.300 0.007 0.000 1.267 100 I CB 1.429 39.434 38.000 0.008 0.000 1.386 100 I HN 0.317 nan 8.210 nan 0.000 0.476 101 V N 5.093 125.012 119.914 0.008 0.000 3.181 101 V HA 0.315 4.428 4.120 -0.013 0.000 0.308 101 V C -0.191 175.908 176.094 0.008 0.000 1.214 101 V CA -0.926 61.378 62.300 0.007 0.000 1.053 101 V CB 2.204 34.030 31.823 0.006 0.000 1.069 101 V HN 0.562 nan 8.190 nan 0.000 0.441 105 K N 1.877 122.279 120.400 0.004 0.000 2.576 105 K HA 0.480 4.793 4.320 -0.013 0.000 0.209 105 K C -0.741 175.860 176.600 0.001 0.000 1.049 105 K CA -0.079 56.210 56.287 0.002 0.000 1.140 105 K CB 0.415 32.916 32.500 0.002 0.000 0.871 105 K HN 0.363 nan 8.250 nan 0.000 0.479 106 I N 2.396 122.967 120.570 0.002 0.000 2.382 106 I HA 0.108 4.270 4.170 -0.013 0.000 0.286 106 I C 0.702 176.819 176.117 -0.001 0.000 1.002 106 I CA -0.555 60.745 61.300 0.001 0.000 1.135 106 I CB 1.008 39.010 38.000 0.004 0.000 1.288 106 I HN 0.113 nan 8.210 nan 0.000 0.448 107 T N 1.852 116.403 114.554 -0.004 0.000 2.828 107 T HA 0.173 4.516 4.350 -0.013 0.000 0.290 107 T C 1.142 175.840 174.700 -0.005 0.000 1.019 107 T CA -0.581 61.516 62.100 -0.004 0.000 1.031 107 T CB 1.691 70.555 68.868 -0.007 0.000 1.001 107 T HN 0.738 nan 8.240 nan 0.000 0.531 108 K N 0.383 120.781 120.400 -0.004 0.000 2.147 108 K HA -0.106 4.206 4.320 -0.013 0.000 0.205 108 K C 0.264 176.859 176.600 -0.008 0.000 1.049 108 K CA 0.993 57.278 56.287 -0.004 0.000 0.936 108 K CB -0.165 32.334 32.500 -0.002 0.000 0.722 108 K HN 0.610 nan 8.250 nan 0.000 0.446 112 L N 1.577 122.787 121.223 -0.022 0.000 2.042 112 L HA -0.077 4.255 4.340 -0.013 0.000 0.210 112 L C 2.586 179.426 176.870 -0.050 0.000 1.076 112 L CA 1.848 56.673 54.840 -0.025 0.000 0.749 112 L CB -0.279 41.769 42.059 -0.020 0.000 0.893 112 L HN 0.234 nan 8.230 nan 0.000 0.432 113 E N 0.426 120.586 120.200 -0.066 0.000 2.152 113 E HA -0.150 4.192 4.350 -0.013 0.000 0.192 113 E C 2.230 178.735 176.600 -0.158 0.000 0.983 113 E CA 1.183 57.529 56.400 -0.089 0.000 0.818 113 E CB 0.054 29.708 29.700 -0.076 0.000 0.758 113 E HN 0.238 nan 8.360 nan 0.000 0.467 114 R N -0.222 120.169 120.500 -0.182 0.000 2.075 114 R HA -0.021 4.311 4.340 -0.013 0.000 0.232 114 R C 2.546 178.638 176.300 -0.346 0.000 1.126 114 R CA 1.314 57.200 56.100 -0.356 0.000 0.963 114 R CB -0.495 29.645 30.300 -0.267 0.000 0.858 114 R HN 0.225 nan 8.270 nan 0.000 0.435 115 L N 0.313 121.474 121.223 -0.103 0.000 2.189 115 L HA -0.232 4.101 4.340 -0.013 0.000 0.214 115 L C 2.758 179.622 176.870 -0.010 0.000 1.097 115 L CA 1.442 56.291 54.840 0.015 0.000 0.764 115 L CB -0.289 41.789 42.059 0.033 0.000 0.900 115 L HN 0.201 nan 8.230 nan 0.000 0.436 116 R N -0.741 119.713 120.500 -0.077 0.000 2.105 116 R HA -0.102 4.230 4.340 -0.013 0.000 0.214 116 R C 2.291 178.549 176.300 -0.070 0.000 1.091 116 R CA 0.562 56.634 56.100 -0.047 0.000 1.007 116 R CB 0.014 30.286 30.300 -0.046 0.000 0.912 116 R HN 0.145 nan 8.270 nan 0.000 0.450 117 Q N -0.144 119.550 119.800 -0.177 0.000 2.173 117 Q HA -0.161 4.171 4.340 -0.013 0.000 0.208 117 Q C 1.100 177.044 176.000 -0.093 0.000 0.989 117 Q CA 1.980 57.656 55.803 -0.213 0.000 0.872 117 Q CB -0.105 28.395 28.738 -0.397 0.000 0.909 117 Q HN 0.289 nan 8.270 nan 0.000 0.420 118 F N -1.595 118.355 119.950 0.001 0.000 2.765 118 F HA 0.317 4.836 4.527 -0.013 0.000 0.302 118 F C 1.571 177.372 175.800 0.001 0.000 1.111 118 F CA 0.428 58.429 58.000 0.001 0.000 1.359 118 F CB -0.083 38.917 39.000 0.001 0.000 1.097 118 F HN 0.133 nan 8.300 nan 0.000 0.577 119 G N 0.984 109.873 108.800 0.148 0.000 2.176 119 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.252 119 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.252 119 G C 0.099 175.049 174.900 0.083 0.000 1.024 119 G CA -0.206 44.948 45.100 0.090 0.000 0.755 119 G HN 0.137 nan 8.290 nan 0.000 0.507 120 I N 2.481 123.112 120.570 0.102 0.000 2.256 120 I HA 0.217 4.379 4.170 -0.013 0.000 0.294 120 I C 1.714 177.862 176.117 0.051 0.000 1.127 120 I CA 0.593 61.940 61.300 0.080 0.000 1.247 120 I CB 0.279 38.342 38.000 0.105 0.000 1.460 120 I HN 0.308 nan 8.210 nan 0.000 0.511 121 S N 4.680 120.402 115.700 0.037 0.000 2.470 121 S HA -0.076 4.386 4.470 -0.013 0.000 0.225 121 S C 1.394 176.007 174.600 0.022 0.000 1.006 121 S CA 0.083 58.298 58.200 0.025 0.000 0.934 121 S CB -0.034 63.178 63.200 0.020 0.000 0.778 121 S HN 0.630 nan 8.310 nan 0.000 0.517 122 E N 2.088 122.301 120.200 0.023 0.000 2.267 122 E HA -0.094 4.248 4.350 -0.013 0.000 0.197 122 E C 1.875 178.487 176.600 0.020 0.000 0.998 122 E CA 1.317 57.728 56.400 0.019 0.000 0.830 122 E CB -1.292 28.419 29.700 0.018 0.000 0.751 122 E HN 0.641 nan 8.360 nan 0.000 0.491 123 G N 1.084 109.900 108.800 0.027 0.000 2.598 123 G HA2 0.101 4.053 3.960 -0.013 0.000 0.215 123 G HA3 0.101 4.053 3.960 -0.013 0.000 0.215 123 G C 0.820 175.731 174.900 0.019 0.000 1.131 123 G CA -0.062 45.054 45.100 0.027 0.000 0.785 123 G HN 0.176 nan 8.290 nan 0.000 0.539 124 I N 0.052 120.632 120.570 0.016 0.000 2.404 124 I HA 0.403 4.566 4.170 -0.013 0.000 0.293 124 I C -0.226 175.895 176.117 0.007 0.000 0.992 124 I CA -0.839 60.467 61.300 0.010 0.000 1.149 124 I CB 2.222 40.227 38.000 0.008 0.000 1.315 124 I HN -0.170 nan 8.210 nan 0.000 0.446 125 R N 6.400 126.903 120.500 0.005 0.000 2.295 125 R HA 0.663 4.996 4.340 -0.013 0.000 0.324 125 R C -0.987 175.314 176.300 0.001 0.000 0.968 125 R CA -0.415 55.687 56.100 0.004 0.000 0.837 125 R CB 1.274 31.576 30.300 0.003 0.000 1.133 125 R HN 0.528 nan 8.270 nan 0.000 0.450 126 I N 2.490 123.061 120.570 0.001 0.000 2.493 126 I HA 0.401 4.563 4.170 -0.013 0.000 0.298 126 I C -0.143 175.973 176.117 -0.001 0.000 0.998 126 I CA -0.869 60.431 61.300 -0.000 0.000 1.137 126 I CB 1.812 39.812 38.000 0.001 0.000 1.310 126 I HN 0.296 nan 8.210 nan 0.000 0.445 127 K N 6.038 126.436 120.400 -0.003 0.000 2.640 127 K HA 0.405 4.718 4.320 -0.013 0.000 0.245 127 K C -1.239 175.358 176.600 -0.006 0.000 0.962 127 K CA -0.310 55.974 56.287 -0.004 0.000 0.896 127 K CB 1.534 34.031 32.500 -0.005 0.000 1.147 127 K HN 0.695 nan 8.250 nan 0.000 0.445 128 E N 2.191 122.387 120.200 -0.006 0.000 2.248 128 E HA 0.309 4.652 4.350 -0.013 0.000 0.272 128 E C -1.259 175.334 176.600 -0.012 0.000 1.008 128 E CA -0.611 55.784 56.400 -0.008 0.000 0.856 128 E CB 1.520 31.218 29.700 -0.004 0.000 1.120 128 E HN 0.480 nan 8.360 nan 0.000 0.397 129 D N 0.060 120.450 120.400 -0.016 0.000 2.655 129 D HA 0.249 4.882 4.640 -0.013 0.000 0.229 129 D C -1.525 174.755 176.300 -0.033 0.000 1.229 129 D CA -0.507 53.480 54.000 -0.023 0.000 0.807 129 D CB 1.848 42.633 40.800 -0.024 0.000 1.514 129 D HN 0.057 nan 8.370 nan 0.000 0.444 130 V N 2.507 122.395 119.914 -0.042 0.000 2.530 130 V HA 0.273 4.385 4.120 -0.013 0.000 0.282 130 V C 0.367 176.414 176.094 -0.079 0.000 1.048 130 V CA -0.603 61.659 62.300 -0.064 0.000 0.997 130 V CB 1.180 32.960 31.823 -0.071 0.000 0.987 130 V HN 0.472 nan 8.190 nan 0.000 0.477 131 N N 4.509 123.149 118.700 -0.101 0.000 2.555 131 N HA 0.084 4.817 4.740 -0.013 0.000 0.244 131 N C 1.236 176.653 175.510 -0.155 0.000 1.114 131 N CA -0.239 52.745 53.050 -0.109 0.000 0.963 131 N CB 0.574 38.999 38.487 -0.103 0.000 1.276 131 N HN 0.759 nan 8.380 nan 0.000 0.510 132 K N 1.636 121.960 120.400 -0.127 0.000 2.574 132 K HA -0.039 4.273 4.320 -0.013 0.000 0.193 132 K C 0.249 176.758 176.600 -0.151 0.000 1.035 132 K CA 1.055 57.255 56.287 -0.145 0.000 0.982 132 K CB 0.251 32.689 32.500 -0.104 0.000 0.795 132 K HN 0.472 nan 8.250 nan 0.000 0.491 133 E N 0.926 121.045 120.200 -0.134 0.000 2.307 133 E HA 0.103 4.445 4.350 -0.013 0.000 0.195 133 E C 0.716 177.236 176.600 -0.133 0.000 0.975 133 E CA 0.055 56.388 56.400 -0.112 0.000 0.878 133 E CB 0.323 29.980 29.700 -0.072 0.000 0.845 133 E HN 0.414 nan 8.360 nan 0.000 0.488 137 G N -0.280 108.541 108.800 0.036 0.000 3.088 137 G HA2 0.040 3.992 3.960 -0.013 0.000 0.212 137 G HA3 0.040 3.992 3.960 -0.013 0.000 0.212 137 G C -0.378 174.705 174.900 0.304 0.000 1.173 137 G CA -0.206 44.976 45.100 0.138 0.000 0.779 137 G HN -0.030 nan 8.290 nan 0.000 0.540 138 W N 1.524 122.822 121.300 -0.002 0.000 2.261 138 W HA 0.401 5.053 4.660 -0.013 0.000 0.323 138 W C -1.693 174.825 176.519 -0.001 0.000 1.243 138 W CA -3.201 54.144 57.345 -0.001 0.000 1.210 138 W CB 0.272 29.731 29.460 -0.001 0.000 1.149 138 W HN -0.069 nan 8.180 nan 0.000 0.562 139 P HA -0.014 nan 4.420 nan 0.000 0.270 139 P C 0.237 177.608 177.300 0.118 0.000 1.223 139 P CA 0.163 63.321 63.100 0.098 0.000 0.785 139 P CB 1.110 32.824 31.700 0.023 0.000 0.923 140 D N 0.272 120.720 120.400 0.080 0.000 2.182 140 D HA -0.193 4.439 4.640 -0.013 0.000 0.201 140 D C 1.536 177.878 176.300 0.070 0.000 0.986 140 D CA 1.586 55.631 54.000 0.075 0.000 0.847 140 D CB -0.006 40.823 40.800 0.048 0.000 0.942 140 D HN 0.513 nan 8.370 nan 0.000 0.467 141 E N 0.062 120.287 120.200 0.043 0.000 2.072 141 E HA -0.023 4.319 4.350 -0.013 0.000 0.190 141 E C 1.973 178.585 176.600 0.020 0.000 0.982 141 E CA 0.595 57.008 56.400 0.021 0.000 0.803 141 E CB -0.055 29.640 29.700 -0.008 0.000 0.755 141 E HN 0.184 nan 8.360 nan 0.000 0.453 142 R N 0.436 120.936 120.500 0.000 0.000 2.092 142 R HA -0.014 4.318 4.340 -0.013 0.000 0.231 142 R C 2.362 178.791 176.300 0.215 0.000 1.119 142 R CA 0.997 57.062 56.100 -0.057 0.000 0.970 142 R CB -0.458 29.610 30.300 -0.388 0.000 0.864 142 R HN 0.196 nan 8.270 nan 0.000 0.440 143 L N 0.762 122.181 121.223 0.326 0.000 2.046 143 L HA -0.137 4.196 4.340 -0.013 0.000 0.208 143 L C 1.839 178.815 176.870 0.176 0.000 1.077 143 L CA 0.907 55.934 54.840 0.313 0.000 0.747 143 L CB -0.642 41.541 42.059 0.208 0.000 0.896 143 L HN 0.285 nan 8.230 nan 0.000 0.432 147 G N 1.256 110.099 108.800 0.073 0.000 2.160 147 G HA2 -0.188 3.765 3.960 -0.013 0.000 0.244 147 G HA3 -0.188 3.765 3.960 -0.013 0.000 0.244 147 G C -0.337 174.587 174.900 0.040 0.000 1.022 147 G CA 0.580 45.708 45.100 0.047 0.000 0.741 147 G HN 0.911 nan 8.290 nan 0.000 0.508 148 L N -0.420 120.835 121.223 0.053 0.000 2.362 148 L HA 0.751 5.084 4.340 -0.013 0.000 0.271 148 L C 0.259 177.153 176.870 0.041 0.000 1.002 148 L CA -1.140 53.721 54.840 0.035 0.000 0.818 148 L CB 2.214 44.286 42.059 0.022 0.000 1.298 148 L HN 0.354 nan 8.230 nan 0.000 0.420 149 K N 1.221 121.636 120.400 0.025 0.000 2.426 149 K HA 0.616 4.928 4.320 -0.013 0.000 0.251 149 K C -0.883 175.728 176.600 0.019 0.000 0.941 149 K CA -1.120 55.184 56.287 0.029 0.000 0.808 149 K CB 2.328 34.843 32.500 0.025 0.000 1.265 149 K HN 0.278 nan 8.250 nan 0.000 0.432 150 R N 1.863 122.378 120.500 0.025 0.000 2.404 150 R HA 0.061 4.394 4.340 -0.013 0.000 0.315 150 R C -0.473 175.835 176.300 0.014 0.000 1.032 150 R CA -0.023 56.087 56.100 0.018 0.000 0.992 150 R CB 0.416 30.732 30.300 0.026 0.000 0.959 150 R HN 0.521 nan 8.270 nan 0.000 0.428 151 R N 3.241 123.746 120.500 0.009 0.000 2.229 151 R HA 0.170 4.502 4.340 -0.013 0.000 0.332 151 R C -1.001 175.304 176.300 0.009 0.000 0.989 151 R CA -0.186 55.919 56.100 0.009 0.000 0.842 151 R CB 1.567 31.871 30.300 0.006 0.000 1.119 151 R HN 0.517 nan 8.270 nan 0.000 0.456 152 T N 3.146 117.708 114.554 0.012 0.000 2.821 152 T HA 0.198 4.540 4.350 -0.013 0.000 0.307 152 T C -0.547 174.163 174.700 0.016 0.000 1.034 152 T CA -0.037 62.071 62.100 0.013 0.000 0.953 152 T CB 0.734 69.610 68.868 0.013 0.000 0.968 152 T HN 0.433 nan 8.240 nan 0.000 0.462 153 T N 4.283 118.847 114.554 0.017 0.000 2.845 153 T HA 0.247 4.590 4.350 -0.013 0.000 0.288 153 T C -0.312 174.408 174.700 0.033 0.000 0.980 153 T CA -0.424 61.691 62.100 0.025 0.000 1.071 153 T CB 0.722 69.605 68.868 0.025 0.000 0.941 153 T HN 0.433 nan 8.240 nan 0.000 0.487 154 D N 2.726 123.151 120.400 0.043 0.000 2.456 154 D HA 0.510 5.143 4.640 -0.013 0.000 0.219 154 D C -0.455 175.899 176.300 0.090 0.000 1.126 154 D CA -0.218 53.820 54.000 0.062 0.000 0.890 154 D CB 0.513 41.347 40.800 0.057 0.000 1.025 154 D HN 0.601 nan 8.370 nan 0.000 0.511 155 A N 2.989 125.876 122.820 0.112 0.000 2.312 155 A HA 0.475 4.787 4.320 -0.013 0.000 0.328 155 A C -0.461 177.288 177.584 0.274 0.000 1.158 155 A CA -0.691 51.438 52.037 0.155 0.000 0.821 155 A CB 0.597 19.662 19.000 0.107 0.000 1.170 155 A HN 0.439 nan 8.150 nan 0.000 0.490 156 F N 3.078 123.087 119.950 0.097 0.000 2.504 156 F HA 0.447 4.974 4.527 0.000 0.000 0.369 156 F C -0.332 175.568 175.800 0.167 0.000 1.082 156 F CA -0.609 57.449 58.000 0.097 0.000 1.216 156 F CB 0.019 39.037 39.000 0.031 0.000 1.108 156 F HN 0.505 nan 8.300 nan 0.000 0.554 157 Y N 5.641 125.756 120.300 -0.307 0.000 2.373 157 Y HA 0.703 5.246 4.550 -0.012 0.000 0.336 157 Y C -1.423 174.075 175.900 -0.670 0.000 0.979 157 Y CA -1.668 56.147 58.100 -0.474 0.000 1.080 157 Y CB 0.576 38.930 38.460 -0.176 0.000 1.190 157 Y HN 0.403 nan 8.280 nan 0.000 0.446 158 I N 4.598 124.749 120.570 -0.698 0.000 2.315 158 I HA 0.239 4.402 4.170 -0.013 0.000 0.291 158 I C -0.151 175.872 176.117 -0.156 0.000 1.006 158 I CA -0.280 60.745 61.300 -0.458 0.000 1.265 158 I CB 1.501 39.293 38.000 -0.347 0.000 1.387 158 I HN 0.796 nan 8.210 nan 0.000 0.475 159 E N 8.691 128.850 120.200 -0.068 0.000 3.108 159 E HA 0.296 4.639 4.350 -0.013 0.000 0.228 159 E C -0.346 176.264 176.600 0.016 0.000 1.176 159 E CA -0.562 55.866 56.400 0.047 0.000 0.881 159 E CB 0.615 30.449 29.700 0.223 0.000 1.354 159 E HN 0.538 nan 8.360 nan 0.000 0.400 160 I N 2.067 122.631 120.570 -0.010 0.000 3.055 160 I HA -0.200 3.962 4.170 -0.013 0.000 0.308 160 I C 1.265 177.384 176.117 0.003 0.000 1.224 160 I CA 0.584 61.880 61.300 -0.007 0.000 1.443 160 I CB 0.013 38.007 38.000 -0.011 0.000 1.318 160 I HN 0.469 nan 8.210 nan 0.000 0.577 161 N N 0.000 118.701 118.700 0.002 0.000 1.763 161 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 161 N CA 0.000 53.053 53.050 0.005 0.000 0.885 161 N CB 0.000 38.490 38.487 0.005 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667