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 2p6a_1_D DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPXXKcRMN KKNKPRcVCA PDCSNXXXKG DATA SEQUENCE PVcGLDGKTY RNECALLKAR CKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEP ASSEQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ cTGGKKcLWD FKVGRGRcSL CDELCPDXXS DATA SEQUENCE DEPVcASDNA TYASECAMKE AACSSGVLLE VKHSGScNSI SEDTEEEEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 175.131 174.900 0.385 0.000 0.946 1 G CA 0.000 45.440 45.100 0.566 0.000 0.502 2 N N 0.552 119.451 118.700 0.331 0.000 2.621 2 N HA 0.372 5.109 4.740 -0.005 0.000 0.271 2 N C -1.287 174.069 175.510 -0.256 0.000 1.181 2 N CA -0.211 52.757 53.050 -0.137 0.000 0.805 2 N CB 1.456 39.765 38.487 -0.297 0.000 1.351 2 N HN 0.250 nan 8.380 nan 0.000 0.539 3 c N 3.742 122.254 118.600 -0.147 0.000 2.382 3 c HA 0.762 5.329 4.570 -0.005 0.000 0.327 3 c C -0.702 173.239 174.090 -0.248 0.000 1.250 3 c CA -0.456 55.867 56.329 -0.008 0.000 1.707 3 c CB -0.306 42.262 42.510 0.096 0.000 2.272 3 c HN 0.750 nan 8.230 nan 0.000 0.506 4 W N 4.140 125.472 121.300 0.053 0.000 2.992 4 W HA 0.518 5.174 4.660 -0.006 0.000 0.342 4 W C 0.364 176.871 176.519 -0.020 0.000 1.176 4 W CA -0.955 56.415 57.345 0.041 0.000 1.118 4 W CB 1.365 30.842 29.460 0.029 0.000 1.457 4 W HN 0.366 nan 8.180 nan 0.000 0.573 5 L N 0.909 122.379 121.223 0.411 0.000 2.388 5 L HA 0.370 4.707 4.340 -0.005 0.000 0.209 5 L C 0.414 177.356 176.870 0.120 0.000 1.061 5 L CA 1.245 56.205 54.840 0.200 0.000 0.834 5 L CB -0.295 41.906 42.059 0.237 0.000 1.029 5 L HN 0.404 nan 8.230 nan 0.000 0.473 6 R N -0.678 119.881 120.500 0.098 0.000 2.698 6 R HA 0.334 4.671 4.340 -0.005 0.000 0.275 6 R C -1.103 175.173 176.300 -0.041 0.000 1.001 6 R CA -0.534 55.581 56.100 0.025 0.000 0.896 6 R CB 1.239 31.550 30.300 0.019 0.000 1.218 6 R HN -0.098 nan 8.270 nan 0.000 0.462 7 Q N 2.864 122.636 119.800 -0.047 0.000 2.394 7 Q HA 0.360 4.697 4.340 -0.005 0.000 0.259 7 Q C -0.903 175.044 176.000 -0.088 0.000 1.021 7 Q CA -0.299 55.454 55.803 -0.083 0.000 0.805 7 Q CB 1.764 30.473 28.738 -0.048 0.000 1.226 7 Q HN 0.806 nan 8.270 nan 0.000 0.476 8 A N 3.730 126.473 122.820 -0.128 0.000 2.536 8 A HA -0.039 4.277 4.320 -0.005 0.000 0.234 8 A C 0.976 178.512 177.584 -0.080 0.000 1.076 8 A CA 0.414 52.385 52.037 -0.109 0.000 0.769 8 A CB 0.393 19.309 19.000 -0.139 0.000 1.020 8 A HN 0.870 nan 8.150 nan 0.000 0.508 9 K N 0.549 120.912 120.400 -0.063 0.000 2.209 9 K HA -0.177 4.140 4.320 -0.005 0.000 0.204 9 K C 1.361 177.928 176.600 -0.054 0.000 1.048 9 K CA 1.742 58.000 56.287 -0.049 0.000 0.940 9 K CB -0.185 32.292 32.500 -0.038 0.000 0.729 9 K HN 0.906 nan 8.250 nan 0.000 0.451 10 N N -0.610 118.049 118.700 -0.068 0.000 2.457 10 N HA -0.057 4.680 4.740 -0.005 0.000 0.180 10 N C 1.149 176.608 175.510 -0.086 0.000 1.050 10 N CA 1.359 54.365 53.050 -0.072 0.000 0.906 10 N CB 0.566 39.007 38.487 -0.077 0.000 0.968 10 N HN 0.182 nan 8.380 nan 0.000 0.445 11 G N -0.452 108.289 108.800 -0.098 0.000 2.349 11 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.213 11 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.213 11 G C 0.091 174.895 174.900 -0.159 0.000 1.044 11 G CA -0.144 44.891 45.100 -0.109 0.000 0.633 11 G HN 0.439 nan 8.290 nan 0.000 0.506 12 R N 0.790 121.176 120.500 -0.190 0.000 2.583 12 R HA 0.402 4.739 4.340 -0.005 0.000 0.274 12 R C 0.848 176.940 176.300 -0.347 0.000 0.998 12 R CA 0.443 56.378 56.100 -0.275 0.000 1.081 12 R CB -0.003 30.129 30.300 -0.281 0.000 0.940 12 R HN 0.404 nan 8.270 nan 0.000 0.413 13 c N 3.727 122.036 118.600 -0.485 0.000 2.657 13 c HA 0.150 4.717 4.570 -0.005 0.000 0.420 13 c C 0.211 173.618 174.090 -1.138 0.000 1.323 13 c CA 0.230 56.090 56.329 -0.782 0.000 1.894 13 c CB -0.676 41.168 42.510 -1.111 0.000 2.681 13 c HN 0.759 nan 8.230 nan 0.000 0.613 14 Q N 1.697 120.951 119.800 -0.911 0.000 2.435 14 Q HA 0.643 4.979 4.340 -0.005 0.000 0.282 14 Q C -1.353 174.559 176.000 -0.146 0.000 1.020 14 Q CA -0.724 54.666 55.803 -0.688 0.000 0.820 14 Q CB 1.517 30.058 28.738 -0.329 0.000 1.436 14 Q HN 0.579 nan 8.270 nan 0.000 0.395 15 V N 1.060 121.067 119.914 0.155 0.000 3.411 15 V HA -0.247 3.870 4.120 -0.005 0.000 0.484 15 V C -0.103 176.471 176.094 0.799 0.000 0.682 15 V CA 0.355 62.911 62.300 0.426 0.000 2.023 15 V CB -1.339 30.630 31.823 0.243 0.000 2.468 15 V HN 0.896 nan 8.190 nan 0.000 0.502 16 L N 4.266 125.854 121.223 0.609 0.000 2.822 16 L HA 0.824 5.160 4.340 -0.005 0.000 0.153 16 L C 0.456 177.485 176.870 0.265 0.000 1.695 16 L CA 1.005 55.978 54.840 0.222 0.000 2.336 16 L CB 0.417 42.479 42.059 0.006 0.000 2.854 16 L HN 0.780 nan 8.230 nan 0.000 0.610 17 Y N -2.104 118.141 120.300 -0.090 0.000 1.584 17 Y HA 0.178 4.725 4.550 -0.005 0.000 0.234 17 Y C -0.691 175.172 175.900 -0.061 0.000 1.586 17 Y CA -0.250 57.821 58.100 -0.049 0.000 1.059 17 Y CB -0.250 38.184 38.460 -0.044 0.000 4.972 17 Y HN 0.402 nan 8.280 nan 0.000 0.098 18 K N 0.281 120.754 120.400 0.121 0.000 2.450 18 K HA 0.683 5.000 4.320 -0.005 0.000 0.248 18 K C -0.568 176.058 176.600 0.042 0.000 1.056 18 K CA 0.340 56.643 56.287 0.027 0.000 0.974 18 K CB 1.673 34.184 32.500 0.019 0.000 1.334 18 K HN 0.645 nan 8.250 nan 0.000 0.516 19 T N -1.336 113.232 114.554 0.023 0.000 2.654 19 T HA 0.281 4.628 4.350 -0.005 0.000 0.289 19 T C -1.359 173.371 174.700 0.050 0.000 1.062 19 T CA -0.195 61.920 62.100 0.025 0.000 1.041 19 T CB 0.504 69.364 68.868 -0.014 0.000 1.417 19 T HN 0.715 nan 8.240 nan 0.000 0.510 20 E N 0.465 120.703 120.200 0.063 0.000 2.199 20 E HA -0.197 4.150 4.350 -0.005 0.000 0.208 20 E C -1.067 175.582 176.600 0.082 0.000 1.310 20 E CA 0.407 56.851 56.400 0.074 0.000 0.709 20 E CB -2.412 27.315 29.700 0.045 0.000 1.127 20 E HN 0.412 nan 8.360 nan 0.000 0.354 21 L N 0.530 121.829 121.223 0.127 0.000 2.362 21 L HA 0.327 4.663 4.340 -0.005 0.000 0.275 21 L C 0.647 177.558 176.870 0.068 0.000 0.998 21 L CA -0.418 54.474 54.840 0.087 0.000 0.820 21 L CB 1.918 44.028 42.059 0.085 0.000 1.270 21 L HN 0.282 nan 8.230 nan 0.000 0.415 22 S N 2.431 118.071 115.700 -0.101 0.000 2.589 22 S HA 0.120 4.587 4.470 -0.005 0.000 0.265 22 S C 1.380 175.461 174.600 -0.865 0.000 1.342 22 S CA 0.183 58.173 58.200 -0.350 0.000 1.005 22 S CB 0.657 63.703 63.200 -0.256 0.000 0.909 22 S HN 0.715 nan 8.310 nan 0.000 0.555 23 K N 1.216 120.695 120.400 -1.535 0.000 1.988 23 K HA -0.241 4.076 4.320 -0.005 0.000 0.221 23 K C 2.087 178.353 176.600 -0.558 0.000 1.053 23 K CA 2.428 57.932 56.287 -1.305 0.000 0.959 23 K CB -0.575 31.278 32.500 -1.079 0.000 0.728 23 K HN 0.782 nan 8.250 nan 0.000 0.447 24 E N 0.246 120.218 120.200 -0.380 0.000 2.077 24 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 24 E C 1.758 178.262 176.600 -0.161 0.000 0.989 24 E CA 2.069 58.341 56.400 -0.213 0.000 0.800 24 E CB 0.026 29.634 29.700 -0.154 0.000 0.746 24 E HN 0.560 nan 8.360 nan 0.000 0.452 25 E N -0.331 119.772 120.200 -0.161 0.000 2.150 25 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 25 E C 2.357 178.904 176.600 -0.087 0.000 0.985 25 E CA 1.139 57.479 56.400 -0.100 0.000 0.814 25 E CB -0.517 29.137 29.700 -0.076 0.000 0.752 25 E HN 0.401 nan 8.360 nan 0.000 0.466 26 c N 0.748 119.266 118.600 -0.137 0.000 2.518 26 c HA 0.067 4.634 4.570 -0.005 0.000 0.279 26 c C 2.209 176.239 174.090 -0.099 0.000 1.279 26 c CA 0.388 56.657 56.329 -0.101 0.000 1.703 26 c CB -0.822 41.629 42.510 -0.099 0.000 2.072 26 c HN 0.587 nan 8.230 nan 0.000 0.487 27 c N 2.875 121.402 118.600 -0.121 0.000 2.313 27 c HA 0.195 4.762 4.570 -0.005 0.000 0.369 27 c C 2.498 176.549 174.090 -0.065 0.000 1.303 27 c CA 0.837 57.119 56.329 -0.078 0.000 1.666 27 c CB -2.512 39.954 42.510 -0.073 0.000 1.793 27 c HN 0.863 nan 8.230 nan 0.000 0.590 28 S N -0.229 115.435 115.700 -0.061 0.000 2.496 28 S HA -0.042 4.424 4.470 -0.005 0.000 0.224 28 S C 0.920 175.505 174.600 -0.026 0.000 0.996 28 S CA 0.623 58.797 58.200 -0.043 0.000 0.927 28 S CB -0.497 62.680 63.200 -0.039 0.000 0.774 28 S HN 0.715 nan 8.310 nan 0.000 0.524 29 T N -1.147 113.392 114.554 -0.025 0.000 2.874 29 T HA 0.573 4.920 4.350 -0.005 0.000 0.281 29 T C 1.036 175.729 174.700 -0.011 0.000 0.994 29 T CA -0.095 61.997 62.100 -0.013 0.000 1.015 29 T CB 1.150 70.013 68.868 -0.009 0.000 1.028 29 T HN 0.177 nan 8.240 nan 0.000 0.523 30 G N 0.693 109.491 108.800 -0.003 0.000 3.279 30 G HA2 0.127 4.084 3.960 -0.005 0.000 0.230 30 G HA3 0.127 4.084 3.960 -0.005 0.000 0.230 30 G C 0.603 175.504 174.900 0.001 0.000 1.230 30 G CA -0.467 44.632 45.100 -0.001 0.000 0.891 30 G HN 0.699 nan 8.290 nan 0.000 0.518 31 R N 0.371 120.870 120.500 -0.001 0.000 2.459 31 R HA 0.274 4.610 4.340 -0.005 0.000 0.281 31 R C 1.031 177.333 176.300 0.004 0.000 1.050 31 R CA -0.736 55.366 56.100 0.003 0.000 1.055 31 R CB 1.138 31.439 30.300 0.002 0.000 1.045 31 R HN 0.122 nan 8.270 nan 0.000 0.495 32 L N 3.010 124.238 121.223 0.008 0.000 1.976 32 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 32 L C 1.807 178.685 176.870 0.012 0.000 1.071 32 L CA 2.193 57.038 54.840 0.009 0.000 0.746 32 L CB -0.491 41.573 42.059 0.010 0.000 0.890 32 L HN 0.732 nan 8.230 nan 0.000 0.432 33 S N -1.734 113.975 115.700 0.016 0.000 2.446 33 S HA 0.022 4.488 4.470 -0.005 0.000 0.225 33 S C 0.735 175.354 174.600 0.031 0.000 1.016 33 S CA 0.448 58.661 58.200 0.021 0.000 0.943 33 S CB -0.767 62.447 63.200 0.024 0.000 0.786 33 S HN 0.555 nan 8.310 nan 0.000 0.508 34 T N 3.342 117.909 114.554 0.022 0.000 2.781 34 T HA 0.095 4.441 4.350 -0.005 0.000 0.270 34 T C 0.152 174.894 174.700 0.070 0.000 1.022 34 T CA 0.434 62.546 62.100 0.020 0.000 1.144 34 T CB 0.070 68.919 68.868 -0.031 0.000 1.039 34 T HN 0.177 nan 8.240 nan 0.000 0.494 35 S N 1.087 116.873 115.700 0.143 0.000 2.651 35 S HA 0.738 5.204 4.470 -0.005 0.000 0.279 35 S C -1.440 173.381 174.600 0.367 0.000 1.148 35 S CA -1.048 57.280 58.200 0.214 0.000 0.837 35 S CB 1.930 65.229 63.200 0.164 0.000 1.138 35 S HN 0.820 nan 8.310 nan 0.000 0.478 36 W N 0.597 121.996 121.300 0.165 0.000 3.083 36 W HA 0.684 5.341 4.660 -0.006 0.000 0.333 36 W C -1.571 175.068 176.519 0.200 0.000 1.217 36 W CA -0.220 57.219 57.345 0.156 0.000 1.170 36 W CB 1.550 31.041 29.460 0.050 0.000 1.437 36 W HN 0.492 nan 8.180 nan 0.000 0.557 37 T N 2.608 116.458 114.554 -1.174 0.000 2.879 37 T HA 0.388 4.734 4.350 -0.005 0.000 0.290 37 T C 0.678 174.414 174.700 -1.607 0.000 0.993 37 T CA 0.241 61.776 62.100 -0.942 0.000 0.975 37 T CB 1.607 70.385 68.868 -0.150 0.000 0.981 37 T HN 0.576 nan 8.240 nan 0.000 0.439 38 E N 2.229 121.680 120.200 -1.248 0.000 2.158 38 E HA 0.024 4.371 4.350 -0.005 0.000 0.191 38 E C 0.784 177.252 176.600 -0.220 0.000 0.982 38 E CA 0.896 56.894 56.400 -0.670 0.000 0.823 38 E CB -0.121 29.484 29.700 -0.158 0.000 0.766 38 E HN 0.780 nan 8.360 nan 0.000 0.468 39 E N 0.075 120.177 120.200 -0.164 0.000 2.391 39 E HA 0.349 4.696 4.350 -0.005 0.000 0.255 39 E C -1.141 175.476 176.600 0.028 0.000 1.187 39 E CA 0.096 56.494 56.400 -0.003 0.000 0.941 39 E CB 0.475 30.218 29.700 0.072 0.000 1.010 39 E HN 0.349 nan 8.360 nan 0.000 0.458 40 D N 0.342 120.791 120.400 0.081 0.000 2.745 40 D HA 0.194 4.831 4.640 -0.005 0.000 0.221 40 D C -0.556 175.779 176.300 0.058 0.000 1.237 40 D CA -0.539 53.505 54.000 0.072 0.000 0.781 40 D CB 1.751 42.576 40.800 0.042 0.000 1.575 40 D HN 0.181 nan 8.370 nan 0.000 0.482 41 V N 1.028 120.962 119.914 0.033 0.000 3.671 41 V HA 0.426 4.543 4.120 -0.005 0.000 0.202 41 V C 0.810 176.899 176.094 -0.008 0.000 1.188 41 V CA 0.595 62.891 62.300 -0.008 0.000 1.325 41 V CB 0.111 31.894 31.823 -0.067 0.000 1.470 41 V HN 0.860 nan 8.190 nan 0.000 0.520 42 N N -0.962 117.729 118.700 -0.015 0.000 2.565 42 N HA -0.045 4.691 4.740 -0.005 0.000 0.236 42 N C -0.849 174.656 175.510 -0.008 0.000 1.542 42 N CA 0.803 53.849 53.050 -0.007 0.000 2.933 42 N CB 0.346 38.828 38.487 -0.008 0.000 1.489 42 N HN 0.519 nan 8.380 nan 0.000 1.057 43 D N -0.890 119.501 120.400 -0.016 0.000 2.893 43 D HA 0.173 4.810 4.640 -0.005 0.000 0.346 43 D C 0.365 176.660 176.300 -0.008 0.000 1.402 43 D CA 0.378 54.378 54.000 -0.001 0.000 0.815 43 D CB 0.191 40.980 40.800 -0.019 0.000 1.403 43 D HN -0.040 nan 8.370 nan 0.000 0.484 44 N N -0.642 118.088 118.700 0.049 0.000 3.347 44 N HA -0.323 4.414 4.740 -0.005 0.000 0.188 44 N C 1.283 176.797 175.510 0.007 0.000 0.246 44 N CA 3.766 56.877 53.050 0.101 0.000 2.183 44 N CB -1.643 36.869 38.487 0.041 0.000 1.294 44 N HN 0.507 nan 8.380 nan 0.000 0.397 45 T N 2.397 116.834 114.554 -0.196 0.000 2.635 45 T HA -0.247 4.100 4.350 -0.005 0.000 0.265 45 T C 1.810 176.046 174.700 -0.772 0.000 1.058 45 T CA 2.035 63.768 62.100 -0.611 0.000 1.162 45 T CB -0.423 67.982 68.868 -0.773 0.000 0.859 45 T HN 0.289 nan 8.240 nan 0.000 0.449 46 L N -0.076 120.955 121.223 -0.319 0.000 1.929 46 L HA -0.141 4.196 4.340 -0.005 0.000 0.229 46 L C 2.196 179.205 176.870 0.232 0.000 1.086 46 L CA 2.246 57.182 54.840 0.160 0.000 0.798 46 L CB -1.505 40.694 42.059 0.233 0.000 0.898 46 L HN 0.286 nan 8.230 nan 0.000 0.436 47 F N 0.918 120.901 119.950 0.055 0.000 2.032 47 F HA -0.364 4.160 4.527 -0.005 0.000 0.297 47 F C 2.638 178.430 175.800 -0.013 0.000 1.125 47 F CA 2.415 60.436 58.000 0.035 0.000 1.202 47 F CB -0.506 38.492 39.000 -0.003 0.000 0.958 47 F HN 0.008 nan 8.300 nan 0.000 0.491 48 K N 0.209 120.518 120.400 -0.150 0.000 2.066 48 K HA -0.284 4.033 4.320 -0.005 0.000 0.221 48 K C 1.813 178.244 176.600 -0.281 0.000 1.056 48 K CA 2.392 58.502 56.287 -0.295 0.000 0.950 48 K CB -1.165 31.428 32.500 0.154 0.000 0.726 48 K HN 0.520 nan 8.250 nan 0.000 0.456 49 W N -0.097 121.230 121.300 0.045 0.000 2.337 49 W HA -0.253 4.404 4.660 -0.005 0.000 0.272 49 W C 1.650 178.078 176.519 -0.151 0.000 1.203 49 W CA 0.875 58.246 57.345 0.042 0.000 1.165 49 W CB -0.733 28.778 29.460 0.085 0.000 1.133 49 W HN 0.225 nan 8.180 nan 0.000 0.571 50 M N -0.825 118.690 119.600 -0.142 0.000 2.134 50 M HA -0.120 4.357 4.480 -0.005 0.000 0.262 50 M C 1.939 178.034 176.300 -0.342 0.000 1.076 50 M CA 0.867 56.020 55.300 -0.245 0.000 1.143 50 M CB -1.864 30.532 32.600 -0.340 0.000 1.346 50 M HN -0.243 nan 8.290 nan 0.000 0.421 51 I N 1.116 121.319 120.570 -0.612 0.000 2.139 51 I HA -0.301 3.866 4.170 -0.005 0.000 0.211 51 I C 2.480 178.341 176.117 -0.426 0.000 1.000 51 I CA 1.902 62.822 61.300 -0.632 0.000 1.327 51 I CB -2.133 35.205 38.000 -1.104 0.000 1.052 51 I HN 0.182 nan 8.210 nan 0.000 0.385 52 F N 1.544 121.480 119.950 -0.024 0.000 2.120 52 F HA -0.142 4.382 4.527 -0.005 0.000 0.300 52 F C 1.484 177.282 175.800 -0.003 0.000 1.095 52 F CA 0.816 58.819 58.000 0.005 0.000 1.249 52 F CB -1.210 37.819 39.000 0.049 0.000 0.995 52 F HN 0.281 nan 8.300 nan 0.000 0.480 53 N N 0.161 118.973 118.700 0.187 0.000 2.483 53 N HA 0.325 5.062 4.740 -0.005 0.000 0.285 53 N C 1.212 176.709 175.510 -0.023 0.000 1.210 53 N CA -0.059 53.039 53.050 0.080 0.000 0.931 53 N CB 1.175 39.704 38.487 0.070 0.000 1.220 53 N HN 0.097 nan 8.380 nan 0.000 0.542 54 G N -0.862 107.898 108.800 -0.067 0.000 2.394 54 G HA2 0.186 4.143 3.960 -0.005 0.000 0.215 54 G HA3 0.186 4.143 3.960 -0.005 0.000 0.215 54 G C 0.602 175.427 174.900 -0.124 0.000 1.165 54 G CA 1.041 46.085 45.100 -0.093 0.000 0.784 54 G HN 0.691 nan 8.290 nan 0.000 0.535 55 G N -0.916 107.784 108.800 -0.167 0.000 3.319 55 G HA2 0.581 4.538 3.960 -0.005 0.000 0.158 55 G HA3 0.581 4.538 3.960 -0.005 0.000 0.158 55 G C -1.208 173.529 174.900 -0.271 0.000 1.205 55 G CA 0.425 45.377 45.100 -0.247 0.000 1.252 55 G HN 0.839 nan 8.290 nan 0.000 0.668 56 A N 0.964 123.512 122.820 -0.453 0.000 2.374 56 A HA 0.914 5.231 4.320 -0.005 0.000 0.317 56 A C -2.798 174.443 177.584 -0.573 0.000 1.094 56 A CA -1.442 50.276 52.037 -0.531 0.000 0.765 56 A CB 2.005 20.878 19.000 -0.212 0.000 1.268 56 A HN 0.390 nan 8.150 nan 0.000 0.438 57 P HA 0.226 nan 4.420 nan 0.000 0.278 57 P C -1.066 176.039 177.300 -0.325 0.000 1.258 57 P CA -0.200 62.607 63.100 -0.489 0.000 0.811 57 P CB 0.410 31.783 31.700 -0.545 0.000 1.063 58 N N -2.052 116.517 118.700 -0.219 0.000 2.610 58 N HA -0.154 4.583 4.740 -0.005 0.000 0.271 58 N C -0.472 174.957 175.510 -0.135 0.000 1.146 58 N CA 0.367 53.328 53.050 -0.148 0.000 0.711 58 N CB -2.329 36.078 38.487 -0.133 0.000 0.883 58 N HN 0.543 nan 8.380 nan 0.000 0.548 59 c N 3.002 121.535 118.600 -0.112 0.000 2.357 59 c HA 0.439 5.006 4.570 -0.005 0.000 0.300 59 c C 0.617 174.701 174.090 -0.010 0.000 1.074 59 c CA -1.079 55.201 56.329 -0.082 0.000 1.566 59 c CB -1.168 41.249 42.510 -0.155 0.000 1.791 59 c HN 0.449 nan 8.230 nan 0.000 0.415 60 I N 4.472 125.073 120.570 0.053 0.000 2.363 60 I HA 0.354 4.521 4.170 -0.005 0.000 0.292 60 I C -2.100 174.099 176.117 0.137 0.000 1.075 60 I CA -2.011 59.354 61.300 0.108 0.000 1.333 60 I CB 0.434 38.549 38.000 0.192 0.000 1.415 60 I HN 0.371 nan 8.210 nan 0.000 0.502 61 P HA 0.102 nan 4.420 nan 0.000 0.271 61 P C 0.922 178.272 177.300 0.083 0.000 1.233 61 P CA -0.044 63.100 63.100 0.073 0.000 0.764 61 P CB 1.053 32.775 31.700 0.036 0.000 0.825 62 c N 4.375 123.030 118.600 0.093 0.000 2.318 62 c HA -0.181 4.386 4.570 -0.005 0.000 0.272 62 c C 1.349 175.460 174.090 0.035 0.000 1.156 62 c CA 1.305 57.671 56.329 0.061 0.000 1.783 62 c CB -0.964 41.569 42.510 0.039 0.000 2.023 62 c HN 0.522 nan 8.230 nan 0.000 0.437 63 K N 0.888 121.304 120.400 0.027 0.000 2.464 63 K HA 0.234 4.550 4.320 -0.005 0.000 0.252 63 K C -0.171 176.438 176.600 0.015 0.000 1.000 63 K CA 0.024 56.320 56.287 0.016 0.000 0.951 63 K CB 0.856 33.361 32.500 0.009 0.000 1.183 63 K HN 0.533 nan 8.250 nan 0.000 0.445 64 E N 1.396 121.605 120.200 0.014 0.000 2.445 64 E HA 0.024 4.370 4.350 -0.005 0.000 0.189 64 E C -0.510 176.094 176.600 0.007 0.000 1.069 64 E CA 0.269 56.676 56.400 0.011 0.000 0.871 64 E CB 0.347 30.055 29.700 0.014 0.000 0.991 64 E HN 0.430 nan 8.360 nan 0.000 0.481 65 T N -0.690 113.867 114.554 0.006 0.000 3.159 65 T HA 0.045 4.392 4.350 -0.005 0.000 0.343 65 T C 0.028 174.729 174.700 0.003 0.000 1.364 65 T CA -0.777 61.325 62.100 0.003 0.000 1.102 65 T CB 1.102 69.972 68.868 0.003 0.000 1.263 65 T HN 0.014 nan 8.240 nan 0.000 0.477 66 c N 2.881 121.482 118.600 0.002 0.000 2.474 66 c HA 0.009 4.575 4.570 -0.005 0.000 0.348 66 c C 1.322 175.413 174.090 0.001 0.000 1.495 66 c CA 0.376 56.706 56.329 0.002 0.000 1.451 66 c CB -2.566 39.944 42.510 0.001 0.000 1.500 66 c HN 0.819 nan 8.230 nan 0.000 0.615 67 E N -0.382 119.818 120.200 0.001 0.000 2.179 67 E HA 0.275 4.622 4.350 -0.005 0.000 0.275 67 E C 0.589 177.189 176.600 -0.001 0.000 0.945 67 E CA -0.686 55.714 56.400 -0.000 0.000 0.792 67 E CB 0.314 30.014 29.700 -0.001 0.000 1.125 67 E HN 0.265 nan 8.360 nan 0.000 0.397 68 N N 0.220 118.919 118.700 -0.002 0.000 2.857 68 N HA -0.228 4.509 4.740 -0.005 0.000 0.242 68 N C -0.011 175.497 175.510 -0.002 0.000 0.983 68 N CA 0.841 53.889 53.050 -0.003 0.000 0.934 68 N CB -0.397 38.087 38.487 -0.005 0.000 1.115 68 N HN 0.474 nan 8.380 nan 0.000 0.593 69 V N 0.034 119.948 119.914 -0.001 0.000 3.369 69 V HA 0.583 4.700 4.120 -0.005 0.000 0.309 69 V C -0.183 175.912 176.094 0.002 0.000 1.069 69 V CA 0.114 62.414 62.300 0.001 0.000 1.042 69 V CB 1.985 33.809 31.823 0.002 0.000 1.192 69 V HN 0.261 nan 8.190 nan 0.000 0.447 70 D N 0.138 120.540 120.400 0.003 0.000 2.769 70 D HA 0.419 5.056 4.640 -0.005 0.000 0.219 70 D C -1.377 174.927 176.300 0.006 0.000 1.245 70 D CA -0.129 53.874 54.000 0.004 0.000 0.801 70 D CB 1.718 42.521 40.800 0.004 0.000 1.598 70 D HN 0.861 nan 8.370 nan 0.000 0.485 71 c N 1.036 119.639 118.600 0.005 0.000 3.108 71 c HA 0.894 5.461 4.570 -0.005 0.000 0.321 71 c C 1.823 175.916 174.090 0.006 0.000 1.357 71 c CA -0.202 56.131 56.329 0.007 0.000 1.562 71 c CB 0.798 43.311 42.510 0.006 0.000 2.003 71 c HN 0.757 nan 8.230 nan 0.000 0.460 72 G N 1.625 110.429 108.800 0.007 0.000 2.470 72 G HA2 0.192 4.149 3.960 -0.005 0.000 0.173 72 G HA3 0.192 4.149 3.960 -0.005 0.000 0.173 72 G C -1.305 173.597 174.900 0.003 0.000 1.515 72 G CA 0.808 45.911 45.100 0.006 0.000 0.889 72 G HN 0.803 nan 8.290 nan 0.000 0.467 77 c N 1.409 120.010 118.600 0.001 0.000 2.351 77 c HA 1.053 5.619 4.570 -0.005 0.000 0.326 77 c C 0.544 174.635 174.090 0.001 0.000 1.272 77 c CA 0.645 56.975 56.329 0.002 0.000 1.650 77 c CB 0.153 42.664 42.510 0.002 0.000 2.257 77 c HN 1.494 nan 8.230 nan 0.000 0.505 78 R N 5.211 125.712 120.500 0.001 0.000 2.836 78 R HA 0.864 5.201 4.340 -0.005 0.000 0.269 78 R C -1.074 175.227 176.300 0.001 0.000 1.010 78 R CA -0.597 55.504 56.100 0.001 0.000 0.930 78 R CB 1.043 31.344 30.300 0.001 0.000 1.218 78 R HN 0.754 nan 8.270 nan 0.000 0.473 79 M N 2.571 122.171 119.600 0.000 0.000 2.080 79 M HA 0.295 4.772 4.480 -0.005 0.000 0.350 79 M C 0.653 176.952 176.300 -0.001 0.000 1.173 79 M CA -0.897 54.403 55.300 -0.000 0.000 1.052 79 M CB 0.504 33.104 32.600 -0.000 0.000 1.577 79 M HN 1.083 nan 8.290 nan 0.000 0.455 80 N N 2.778 121.478 118.700 -0.001 0.000 2.371 80 N HA 0.098 4.835 4.740 -0.005 0.000 0.243 80 N C 1.024 176.533 175.510 -0.003 0.000 1.287 80 N CA -0.316 52.733 53.050 -0.002 0.000 0.911 80 N CB 0.501 38.986 38.487 -0.003 0.000 1.142 80 N HN 0.474 nan 8.380 nan 0.000 0.451 81 K N 0.429 120.827 120.400 -0.003 0.000 1.998 81 K HA -0.203 4.114 4.320 -0.005 0.000 0.228 81 K C 2.197 178.794 176.600 -0.004 0.000 1.053 81 K CA 2.476 58.761 56.287 -0.004 0.000 0.988 81 K CB -1.253 31.244 32.500 -0.004 0.000 0.735 81 K HN 0.854 nan 8.250 nan 0.000 0.448 82 K N 2.212 122.609 120.400 -0.005 0.000 3.218 82 K HA -0.130 4.187 4.320 -0.005 0.000 0.267 82 K C 0.254 176.851 176.600 -0.004 0.000 0.733 82 K CA 1.104 57.388 56.287 -0.006 0.000 1.001 82 K CB -2.188 30.307 32.500 -0.008 0.000 0.930 82 K HN 0.564 nan 8.250 nan 0.000 0.431 83 N N -0.439 118.259 118.700 -0.003 0.000 2.700 83 N HA -0.201 4.535 4.740 -0.005 0.000 0.265 83 N C -0.660 174.848 175.510 -0.002 0.000 0.975 83 N CA 0.865 53.914 53.050 -0.002 0.000 0.800 83 N CB -0.599 37.887 38.487 -0.001 0.000 0.908 83 N HN 0.556 nan 8.380 nan 0.000 0.551 84 K N 1.359 121.757 120.400 -0.002 0.000 2.367 84 K HA 0.446 4.763 4.320 -0.005 0.000 0.263 84 K C -2.697 173.902 176.600 -0.001 0.000 1.000 84 K CA -2.295 53.991 56.287 -0.002 0.000 0.891 84 K CB 1.347 33.844 32.500 -0.005 0.000 1.117 84 K HN 0.008 nan 8.250 nan 0.000 0.443 85 P HA 0.218 nan 4.420 nan 0.000 0.271 85 P C -1.105 176.196 177.300 0.002 0.000 1.233 85 P CA -0.010 63.091 63.100 0.002 0.000 0.764 85 P CB 0.958 32.660 31.700 0.003 0.000 0.825 86 R N 1.912 122.414 120.500 0.002 0.000 2.725 86 R HA 0.600 4.937 4.340 -0.005 0.000 0.277 86 R C -0.761 175.541 176.300 0.003 0.000 0.987 86 R CA -0.480 55.622 56.100 0.003 0.000 0.901 86 R CB 0.094 30.395 30.300 0.002 0.000 1.207 86 R HN 0.558 nan 8.270 nan 0.000 0.463 87 c N 2.074 120.677 118.600 0.004 0.000 2.536 87 c HA 0.808 5.375 4.570 -0.005 0.000 0.396 87 c C 0.959 175.051 174.090 0.004 0.000 1.279 87 c CA 0.101 56.433 56.329 0.004 0.000 2.148 87 c CB -0.000 42.513 42.510 0.006 0.000 2.584 87 c HN 0.979 nan 8.230 nan 0.000 0.579 88 V N 0.253 120.169 119.914 0.003 0.000 3.182 88 V HA 0.745 4.862 4.120 -0.005 0.000 0.308 88 V C -0.304 175.791 176.094 0.001 0.000 1.240 88 V CA -0.816 61.485 62.300 0.003 0.000 1.063 88 V CB 0.877 32.702 31.823 0.002 0.000 1.076 88 V HN 0.883 nan 8.190 nan 0.000 0.446 89 C N 0.428 119.728 119.300 0.001 0.000 2.362 89 C HA 0.949 5.406 4.460 -0.005 0.000 0.363 89 C C 1.155 176.144 174.990 -0.002 0.000 1.220 89 C CA 0.570 59.587 59.018 -0.002 0.000 2.379 89 C CB 0.797 28.535 27.740 -0.003 0.000 2.351 89 C HN 1.484 nan 8.230 nan 0.000 0.582 90 A N -0.412 122.405 122.820 -0.005 0.000 2.709 90 A HA 0.346 4.662 4.320 -0.005 0.000 0.212 90 A C -2.359 175.221 177.584 -0.006 0.000 1.280 90 A CA -0.085 51.949 52.037 -0.004 0.000 1.034 90 A CB -1.137 17.861 19.000 -0.003 0.000 1.255 90 A HN 0.740 nan 8.150 nan 0.000 0.547 91 P HA 0.121 nan 4.420 nan 0.000 0.261 91 P C -0.350 176.944 177.300 -0.010 0.000 1.165 91 P CA 0.568 63.661 63.100 -0.012 0.000 0.759 91 P CB 0.277 31.967 31.700 -0.018 0.000 0.772 92 D N 2.696 123.091 120.400 -0.009 0.000 2.533 92 D HA -0.010 4.627 4.640 -0.005 0.000 0.236 92 D C -0.577 175.718 176.300 -0.009 0.000 1.137 92 D CA 0.309 54.305 54.000 -0.007 0.000 0.867 92 D CB 0.211 41.007 40.800 -0.006 0.000 1.170 92 D HN 0.239 nan 8.370 nan 0.000 0.474 93 C N 1.465 120.760 119.300 -0.007 0.000 2.913 93 C HA 0.837 5.294 4.460 -0.005 0.000 0.322 93 C C -0.448 174.538 174.990 -0.006 0.000 1.292 93 C CA -0.243 58.770 59.018 -0.008 0.000 1.649 93 C CB 0.977 28.712 27.740 -0.008 0.000 2.139 93 C HN 0.960 nan 8.230 nan 0.000 0.475 94 S N 1.214 116.911 115.700 -0.006 0.000 3.830 94 S HA -0.029 4.438 4.470 -0.005 0.000 0.605 94 S C -1.183 173.414 174.600 -0.006 0.000 0.579 94 S CA -0.222 57.975 58.200 -0.006 0.000 1.168 94 S CB -2.152 61.045 63.200 -0.005 0.000 0.612 94 S HN 1.089 nan 8.310 nan 0.000 0.818 100 G N 2.043 110.841 108.800 -0.004 0.000 2.389 100 G HA2 0.687 4.644 3.960 -0.005 0.000 0.317 100 G HA3 0.687 4.644 3.960 -0.005 0.000 0.317 100 G C -2.340 172.564 174.900 0.006 0.000 1.137 100 G CA -1.368 43.733 45.100 0.002 0.000 0.870 100 G HN 0.573 nan 8.290 nan 0.000 0.496 101 P HA 0.044 nan 4.420 nan 0.000 0.268 101 P C 0.045 177.345 177.300 -0.001 0.000 1.171 101 P CA 0.221 63.329 63.100 0.013 0.000 0.761 101 P CB 0.557 32.265 31.700 0.014 0.000 0.786 102 V N -0.532 119.385 119.914 0.004 0.000 3.007 102 V HA 0.509 4.625 4.120 -0.005 0.000 0.311 102 V C -0.725 175.321 176.094 -0.080 0.000 1.120 102 V CA -1.023 61.242 62.300 -0.059 0.000 0.980 102 V CB 1.944 33.736 31.823 -0.051 0.000 1.033 102 V HN 0.751 nan 8.190 nan 0.000 0.429 103 c N 3.549 121.956 118.600 -0.322 0.000 2.239 103 c HA 0.824 5.391 4.570 -0.005 0.000 0.323 103 c C 1.086 175.039 174.090 -0.230 0.000 1.205 103 c CA 0.395 56.511 56.329 -0.355 0.000 1.584 103 c CB -0.847 41.142 42.510 -0.869 0.000 2.201 103 c HN 1.467 nan 8.230 nan 0.000 0.475 104 G N 4.177 113.030 108.800 0.089 0.000 2.569 104 G HA2 0.339 4.296 3.960 -0.005 0.000 0.249 104 G HA3 0.339 4.296 3.960 -0.005 0.000 0.249 104 G C 0.690 175.671 174.900 0.136 0.000 1.216 104 G CA -0.473 44.683 45.100 0.094 0.000 0.845 104 G HN 0.815 nan 8.290 nan 0.000 0.568 105 L N 0.911 122.203 121.223 0.114 0.000 2.043 105 L HA -0.138 4.198 4.340 -0.005 0.000 0.212 105 L C 2.682 179.668 176.870 0.192 0.000 1.075 105 L CA 2.546 57.481 54.840 0.159 0.000 0.752 105 L CB -0.670 41.439 42.059 0.084 0.000 0.891 105 L HN 0.787 nan 8.230 nan 0.000 0.432 106 D N -0.449 120.052 120.400 0.168 0.000 2.362 106 D HA -0.144 4.493 4.640 -0.005 0.000 0.215 106 D C 1.404 177.832 176.300 0.214 0.000 0.978 106 D CA 0.955 55.057 54.000 0.170 0.000 0.921 106 D CB -0.795 40.122 40.800 0.194 0.000 0.895 106 D HN 0.490 nan 8.370 nan 0.000 0.494 107 G N 0.333 109.301 108.800 0.281 0.000 2.272 107 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.280 107 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.280 107 G C -0.246 174.710 174.900 0.093 0.000 1.067 107 G CA 0.366 45.618 45.100 0.254 0.000 0.902 107 G HN 0.548 nan 8.290 nan 0.000 0.500 108 K N -0.147 120.290 120.400 0.061 0.000 2.422 108 K HA 0.533 4.850 4.320 -0.005 0.000 0.251 108 K C -0.042 176.455 176.600 -0.172 0.000 0.933 108 K CA -0.800 55.422 56.287 -0.108 0.000 0.798 108 K CB 1.813 34.179 32.500 -0.223 0.000 1.238 108 K HN 0.074 nan 8.250 nan 0.000 0.428 109 T N 1.918 116.349 114.554 -0.204 0.000 2.907 109 T HA 0.236 4.582 4.350 -0.005 0.000 0.298 109 T C -0.821 173.733 174.700 -0.243 0.000 1.017 109 T CA 0.262 62.278 62.100 -0.138 0.000 1.118 109 T CB 0.056 68.861 68.868 -0.104 0.000 0.948 109 T HN 0.238 nan 8.240 nan 0.000 0.531 110 Y N 0.309 120.572 120.300 -0.062 0.000 2.485 110 Y HA 0.490 5.037 4.550 -0.005 0.000 0.345 110 Y C 1.527 177.405 175.900 -0.037 0.000 0.998 110 Y CA -1.007 57.067 58.100 -0.043 0.000 1.059 110 Y CB 0.965 39.400 38.460 -0.042 0.000 1.234 110 Y HN 0.657 nan 8.280 nan 0.000 0.461 111 R N 2.190 122.771 120.500 0.134 0.000 2.143 111 R HA -0.202 4.135 4.340 -0.005 0.000 0.239 111 R C 0.090 176.427 176.300 0.062 0.000 1.126 111 R CA 2.613 58.756 56.100 0.072 0.000 0.927 111 R CB -1.685 28.651 30.300 0.060 0.000 0.860 111 R HN 0.920 nan 8.270 nan 0.000 0.433 112 N N -3.444 115.297 118.700 0.069 0.000 3.039 112 N HA 0.198 4.934 4.740 -0.005 0.000 0.257 112 N C 0.112 175.624 175.510 0.004 0.000 1.497 112 N CA -0.235 52.833 53.050 0.031 0.000 0.861 112 N CB 0.689 39.185 38.487 0.015 0.000 1.479 112 N HN 0.227 nan 8.380 nan 0.000 0.547 113 E N -0.270 119.918 120.200 -0.019 0.000 2.070 113 E HA -0.218 4.128 4.350 -0.005 0.000 0.197 113 E C 1.019 177.587 176.600 -0.053 0.000 1.004 113 E CA 2.285 58.655 56.400 -0.049 0.000 0.805 113 E CB -0.389 29.288 29.700 -0.038 0.000 0.744 113 E HN 0.620 nan 8.360 nan 0.000 0.451 114 C N 0.843 120.127 119.300 -0.027 0.000 2.422 114 C HA 0.017 4.474 4.460 -0.005 0.000 0.279 114 C C 2.854 177.831 174.990 -0.022 0.000 1.305 114 C CA 0.343 59.347 59.018 -0.023 0.000 1.757 114 C CB -1.139 26.595 27.740 -0.011 0.000 1.962 114 C HN 0.435 nan 8.230 nan 0.000 0.499 115 A N 1.430 124.246 122.820 -0.006 0.000 1.969 115 A HA 0.003 4.320 4.320 -0.005 0.000 0.218 115 A C 2.069 179.648 177.584 -0.009 0.000 1.169 115 A CA 1.912 53.964 52.037 0.025 0.000 0.635 115 A CB -0.425 18.623 19.000 0.081 0.000 0.810 115 A HN 0.638 nan 8.150 nan 0.000 0.445 116 L N -1.818 119.335 121.223 -0.117 0.000 2.221 116 L HA 0.213 4.550 4.340 -0.005 0.000 0.202 116 L C 1.968 178.715 176.870 -0.205 0.000 1.074 116 L CA 1.191 55.842 54.840 -0.316 0.000 0.795 116 L CB -1.065 40.543 42.059 -0.751 0.000 0.960 116 L HN 0.209 nan 8.230 nan 0.000 0.458 117 L N 0.627 121.765 121.223 -0.143 0.000 2.051 117 L HA -0.284 4.053 4.340 -0.005 0.000 0.214 117 L C 3.155 179.988 176.870 -0.061 0.000 1.076 117 L CA 2.444 57.230 54.840 -0.091 0.000 0.758 117 L CB -1.224 40.798 42.059 -0.062 0.000 0.890 117 L HN 0.562 nan 8.230 nan 0.000 0.433 118 K N 0.164 120.537 120.400 -0.046 0.000 2.001 118 K HA 0.016 4.332 4.320 -0.005 0.000 0.208 118 K C 2.101 178.693 176.600 -0.014 0.000 1.048 118 K CA 1.303 57.578 56.287 -0.020 0.000 0.932 118 K CB -1.245 31.252 32.500 -0.005 0.000 0.715 118 K HN 0.415 nan 8.250 nan 0.000 0.437 119 A N 1.083 123.896 122.820 -0.012 0.000 2.248 119 A HA 0.023 4.340 4.320 -0.005 0.000 0.210 119 A C 2.140 179.715 177.584 -0.016 0.000 1.174 119 A CA 1.720 53.764 52.037 0.011 0.000 0.750 119 A CB -0.453 18.592 19.000 0.074 0.000 0.780 119 A HN 0.624 nan 8.150 nan 0.000 0.478 120 R N 0.225 120.696 120.500 -0.049 0.000 2.062 120 R HA -0.099 4.238 4.340 -0.005 0.000 0.226 120 R C 1.902 178.188 176.300 -0.023 0.000 1.125 120 R CA 2.297 58.366 56.100 -0.051 0.000 0.966 120 R CB -1.287 28.972 30.300 -0.068 0.000 0.861 120 R HN 0.624 nan 8.270 nan 0.000 0.433 121 C N -0.502 118.787 119.300 -0.018 0.000 2.626 121 C HA 0.439 4.896 4.460 -0.005 0.000 0.266 121 C C 1.900 176.890 174.990 -0.000 0.000 1.317 121 C CA -0.455 58.559 59.018 -0.008 0.000 1.716 121 C CB -0.251 27.484 27.740 -0.008 0.000 1.819 121 C HN 0.324 nan 8.230 nan 0.000 0.578 122 K N 1.536 121.938 120.400 0.003 0.000 2.365 122 K HA 0.277 4.594 4.320 -0.005 0.000 0.197 122 K C 1.752 178.360 176.600 0.014 0.000 1.042 122 K CA 1.825 58.118 56.287 0.010 0.000 0.987 122 K CB 0.064 32.574 32.500 0.015 0.000 0.779 122 K HN 0.779 nan 8.250 nan 0.000 0.484 123 E N -0.330 119.878 120.200 0.014 0.000 3.550 123 E HA 0.088 4.434 4.350 -0.005 0.000 0.239 123 E C -0.785 175.823 176.600 0.014 0.000 1.244 123 E CA -0.064 56.346 56.400 0.018 0.000 1.475 123 E CB -0.242 29.475 29.700 0.028 0.000 2.582 123 E HN 0.329 nan 8.360 nan 0.000 0.716 124 Q N 1.735 121.543 119.800 0.014 0.000 2.566 124 Q HA 0.381 4.717 4.340 -0.005 0.000 0.221 124 Q C -2.165 173.835 176.000 -0.001 0.000 1.195 124 Q CA -1.668 54.142 55.803 0.011 0.000 0.967 124 Q CB 1.396 30.146 28.738 0.020 0.000 1.337 124 Q HN 0.199 nan 8.270 nan 0.000 0.553 125 P HA -0.139 nan 4.420 nan 0.000 0.236 125 P C 0.438 177.732 177.300 -0.008 0.000 1.172 125 P CA 0.854 63.950 63.100 -0.006 0.000 0.759 125 P CB 0.351 32.050 31.700 -0.001 0.000 0.843 126 E N -0.238 119.959 120.200 -0.006 0.000 2.081 126 E HA 0.058 4.405 4.350 -0.005 0.000 0.213 126 E C 0.634 177.226 176.600 -0.013 0.000 0.921 126 E CA -0.266 56.131 56.400 -0.005 0.000 0.936 126 E CB -1.157 28.544 29.700 0.002 0.000 0.981 126 E HN -0.075 nan 8.360 nan 0.000 0.502 127 L N 1.018 122.236 121.223 -0.008 0.000 4.667 127 L HA -0.192 4.145 4.340 -0.005 0.000 0.580 127 L C -0.403 176.433 176.870 -0.057 0.000 0.972 127 L CA 1.749 56.575 54.840 -0.024 0.000 0.460 127 L CB -0.891 41.146 42.059 -0.035 0.000 0.381 127 L HN 0.380 nan 8.230 nan 0.000 1.164 128 E N 3.205 123.374 120.200 -0.052 0.000 2.388 128 E HA 0.599 4.946 4.350 -0.005 0.000 0.280 128 E C -0.590 175.981 176.600 -0.049 0.000 1.019 128 E CA -0.247 56.115 56.400 -0.063 0.000 0.806 128 E CB 1.046 30.726 29.700 -0.032 0.000 1.246 128 E HN 0.854 nan 8.360 nan 0.000 0.443 129 V N 2.720 122.595 119.914 -0.065 0.000 2.625 129 V HA -0.048 4.069 4.120 -0.005 0.000 0.305 129 V C 1.761 177.865 176.094 0.017 0.000 1.055 129 V CA 1.864 64.136 62.300 -0.047 0.000 1.209 129 V CB 0.732 32.534 31.823 -0.035 0.000 0.877 129 V HN 0.942 nan 8.190 nan 0.000 0.489 130 Q N 5.250 125.068 119.800 0.030 0.000 2.394 130 Q HA 0.177 4.514 4.340 -0.005 0.000 0.218 130 Q C 0.098 176.289 176.000 0.317 0.000 0.907 130 Q CA 0.285 56.187 55.803 0.164 0.000 0.919 130 Q CB 0.740 29.632 28.738 0.256 0.000 1.051 130 Q HN 0.819 nan 8.270 nan 0.000 0.538 131 Y N -1.737 118.613 120.300 0.085 0.000 2.702 131 Y HA 0.415 4.961 4.550 -0.007 0.000 0.336 131 Y C -1.656 174.293 175.900 0.083 0.000 1.203 131 Y CA -1.553 56.602 58.100 0.092 0.000 1.072 131 Y CB 0.698 39.215 38.460 0.095 0.000 1.327 131 Y HN -0.122 nan 8.280 nan 0.000 0.456 132 Q N 1.586 121.539 119.800 0.256 0.000 2.340 132 Q HA 0.579 4.915 4.340 -0.005 0.000 0.249 132 Q C 0.144 176.225 176.000 0.136 0.000 0.957 132 Q CA 0.247 56.113 55.803 0.104 0.000 0.882 132 Q CB 1.451 30.245 28.738 0.093 0.000 1.235 132 Q HN 1.284 nan 8.270 nan 0.000 0.439 133 G N -0.996 107.823 108.800 0.032 0.000 2.462 133 G HA2 0.051 4.008 3.960 -0.005 0.000 0.685 133 G HA3 0.051 4.008 3.960 -0.005 0.000 0.685 133 G C -0.801 174.092 174.900 -0.011 0.000 1.295 133 G CA -0.691 44.439 45.100 0.050 0.000 0.941 133 G HN 0.738 nan 8.290 nan 0.000 0.554 134 R N -1.391 119.119 120.500 0.016 0.000 2.421 134 R HA 0.490 4.827 4.340 -0.005 0.000 0.305 134 R C 1.037 177.334 176.300 -0.005 0.000 1.039 134 R CA 0.540 56.634 56.100 -0.009 0.000 1.003 134 R CB -0.840 29.462 30.300 0.003 0.000 0.959 134 R HN 1.945 nan 8.270 nan 0.000 0.427 135 c N 2.406 120.963 118.600 -0.072 0.000 1.608 135 c HA 0.294 4.861 4.570 -0.005 0.000 0.446 135 c C 1.397 175.513 174.090 0.043 0.000 1.493 135 c CA 0.970 57.278 56.329 -0.035 0.000 1.582 135 c CB -2.079 40.391 42.510 -0.067 0.000 2.929 135 c HN 1.064 nan 8.230 nan 0.000 0.594 136 K N 3.291 123.778 120.400 0.145 0.000 2.139 136 K HA 0.478 4.795 4.320 -0.005 0.000 0.243 136 K C 0.791 177.399 176.600 0.013 0.000 0.983 136 K CA -0.504 55.832 56.287 0.081 0.000 0.890 136 K CB 0.521 33.086 32.500 0.109 0.000 1.090 136 K HN 0.505 nan 8.250 nan 0.000 0.445 137 K N -0.352 120.047 120.400 -0.001 0.000 2.076 137 K HA 0.035 4.352 4.320 -0.005 0.000 0.204 137 K C 0.797 177.378 176.600 -0.031 0.000 1.051 137 K CA 1.861 58.137 56.287 -0.018 0.000 0.949 137 K CB 0.250 32.746 32.500 -0.007 0.000 0.726 137 K HN 0.838 nan 8.250 nan 0.000 0.443 138 T N -2.801 111.734 114.554 -0.031 0.000 2.868 138 T HA 0.158 4.505 4.350 -0.005 0.000 0.306 138 T C 0.500 175.166 174.700 -0.057 0.000 1.224 138 T CA -0.670 61.406 62.100 -0.040 0.000 1.012 138 T CB 0.663 69.517 68.868 -0.023 0.000 1.221 138 T HN 0.121 nan 8.240 nan 0.000 0.499 139 c N 2.025 120.584 118.600 -0.068 0.000 2.409 139 c HA 0.193 4.760 4.570 -0.005 0.000 0.305 139 c C 1.843 175.894 174.090 -0.065 0.000 1.488 139 c CA 0.831 57.106 56.329 -0.090 0.000 1.765 139 c CB -2.637 39.826 42.510 -0.079 0.000 1.649 139 c HN 0.893 nan 8.230 nan 0.000 0.581 140 R N 1.097 121.573 120.500 -0.040 0.000 2.446 140 R HA 0.240 4.577 4.340 -0.005 0.000 0.314 140 R C 0.545 176.836 176.300 -0.015 0.000 1.003 140 R CA 0.877 56.964 56.100 -0.022 0.000 1.018 140 R CB -0.693 29.601 30.300 -0.011 0.000 0.945 140 R HN 0.592 nan 8.270 nan 0.000 0.419 141 D N 0.222 120.620 120.400 -0.004 0.000 2.812 141 D HA -0.143 4.494 4.640 -0.005 0.000 0.237 141 D C -0.365 175.947 176.300 0.020 0.000 1.162 141 D CA 1.534 55.546 54.000 0.020 0.000 0.740 141 D CB -1.285 39.532 40.800 0.027 0.000 1.000 141 D HN 1.390 nan 8.370 nan 0.000 0.416 142 V N -0.692 119.215 119.914 -0.013 0.000 2.760 142 V HA 0.774 4.890 4.120 -0.005 0.000 0.309 142 V C -0.516 175.575 176.094 -0.004 0.000 1.077 142 V CA -1.213 61.064 62.300 -0.038 0.000 0.910 142 V CB 1.907 33.584 31.823 -0.243 0.000 1.008 142 V HN 0.132 nan 8.190 nan 0.000 0.424 143 F N 5.140 125.057 119.950 -0.056 0.000 2.308 143 F HA 0.699 5.227 4.527 0.002 0.000 0.370 143 F C 0.484 176.276 175.800 -0.013 0.000 1.100 143 F CA -0.725 57.261 58.000 -0.024 0.000 1.108 143 F CB 0.181 39.191 39.000 0.018 0.000 1.293 143 F HN 0.799 nan 8.300 nan 0.000 0.478 144 c N 6.567 124.954 118.600 -0.355 0.000 2.605 144 c HA 0.377 4.944 4.570 -0.005 0.000 0.404 144 c C -1.993 171.976 174.090 -0.202 0.000 1.284 144 c CA -0.945 55.260 56.329 -0.207 0.000 2.199 144 c CB 0.021 42.408 42.510 -0.205 0.000 2.647 144 c HN 0.594 nan 8.230 nan 0.000 0.604 145 P HA 0.423 nan 4.420 nan 0.000 0.285 145 P C 0.660 177.973 177.300 0.021 0.000 1.259 145 P CA 1.332 64.500 63.100 0.112 0.000 0.794 145 P CB 0.549 32.336 31.700 0.144 0.000 0.940 146 G N 2.900 111.723 108.800 0.039 0.000 2.591 146 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.298 146 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.298 146 G C 1.182 176.066 174.900 -0.026 0.000 1.195 146 G CA 0.665 45.776 45.100 0.018 0.000 0.989 146 G HN 0.429 nan 8.290 nan 0.000 0.551 147 S N 0.214 115.902 115.700 -0.020 0.000 2.501 147 S HA 0.339 4.806 4.470 -0.005 0.000 0.220 147 S C 1.399 175.972 174.600 -0.045 0.000 0.997 147 S CA 1.124 59.303 58.200 -0.034 0.000 0.919 147 S CB 0.146 63.334 63.200 -0.021 0.000 0.778 147 S HN 1.429 nan 8.310 nan 0.000 0.523 148 S N 3.480 119.158 115.700 -0.035 0.000 2.737 148 S HA 0.049 4.516 4.470 -0.005 0.000 0.315 148 S C 0.395 174.951 174.600 -0.073 0.000 1.236 148 S CA -0.107 58.073 58.200 -0.034 0.000 1.093 148 S CB -0.195 63.002 63.200 -0.005 0.000 0.832 148 S HN 0.499 nan 8.310 nan 0.000 0.507 149 T N 3.380 117.897 114.554 -0.063 0.000 2.936 149 T HA 0.510 4.857 4.350 -0.005 0.000 0.282 149 T C 0.350 175.005 174.700 -0.074 0.000 1.003 149 T CA -0.994 61.057 62.100 -0.082 0.000 1.005 149 T CB 1.053 69.885 68.868 -0.059 0.000 1.097 149 T HN 0.717 nan 8.240 nan 0.000 0.532 150 c N 1.317 119.862 118.600 -0.092 0.000 2.382 150 c HA 0.870 5.436 4.570 -0.005 0.000 0.363 150 c C -0.084 173.986 174.090 -0.034 0.000 1.213 150 c CA 0.037 56.315 56.329 -0.084 0.000 2.363 150 c CB -0.369 42.058 42.510 -0.139 0.000 2.397 150 c HN 0.809 nan 8.230 nan 0.000 0.573 151 V N 3.274 123.190 119.914 0.003 0.000 3.096 151 V HA 0.785 4.902 4.120 -0.005 0.000 0.310 151 V C -0.422 175.716 176.094 0.073 0.000 1.438 151 V CA -0.311 62.013 62.300 0.040 0.000 1.042 151 V CB 1.305 33.170 31.823 0.071 0.000 1.069 151 V HN 1.042 nan 8.190 nan 0.000 0.470 152 V N -1.514 118.453 119.914 0.088 0.000 3.188 152 V HA 0.917 5.034 4.120 -0.005 0.000 0.305 152 V C -2.038 174.134 176.094 0.129 0.000 1.232 152 V CA -0.639 61.728 62.300 0.111 0.000 1.043 152 V CB 2.190 34.039 31.823 0.044 0.000 1.068 152 V HN 1.043 nan 8.190 nan 0.000 0.439 153 D N 1.024 121.516 120.400 0.154 0.000 2.350 153 D HA 0.342 4.979 4.640 -0.005 0.000 0.238 153 D C 1.114 177.456 176.300 0.069 0.000 0.989 153 D CA 0.028 54.102 54.000 0.123 0.000 0.921 153 D CB 1.650 42.566 40.800 0.195 0.000 1.297 153 D HN 0.940 nan 8.370 nan 0.000 0.490 154 Q N 0.585 120.412 119.800 0.044 0.000 2.440 154 Q HA -0.407 3.930 4.340 -0.005 0.000 0.228 154 Q C 1.042 177.060 176.000 0.029 0.000 1.100 154 Q CA 2.921 58.740 55.803 0.027 0.000 0.991 154 Q CB -2.098 26.657 28.738 0.027 0.000 1.027 154 Q HN 0.566 nan 8.270 nan 0.000 0.528 155 T N -0.395 114.185 114.554 0.044 0.000 2.732 155 T HA -0.048 4.299 4.350 -0.005 0.000 0.261 155 T C 0.939 175.654 174.700 0.026 0.000 1.040 155 T CA 1.447 63.566 62.100 0.033 0.000 1.145 155 T CB -0.146 68.747 68.868 0.041 0.000 0.866 155 T HN 0.543 nan 8.240 nan 0.000 0.427 156 N N -1.075 117.647 118.700 0.036 0.000 2.459 156 N HA -0.123 4.614 4.740 -0.005 0.000 0.251 156 N C -0.747 174.755 175.510 -0.014 0.000 1.659 156 N CA 0.641 53.700 53.050 0.016 0.000 3.297 156 N CB -1.271 37.219 38.487 0.004 0.000 1.509 156 N HN 0.564 nan 8.380 nan 0.000 1.133 157 N N 1.609 120.286 118.700 -0.039 0.000 1.794 157 N HA 0.146 4.883 4.740 -0.005 0.000 0.324 157 N C -0.100 175.248 175.510 -0.270 0.000 1.301 157 N CA 0.763 53.735 53.050 -0.130 0.000 0.798 157 N CB 0.387 38.794 38.487 -0.134 0.000 1.038 157 N HN 0.532 nan 8.380 nan 0.000 0.506 158 A N 2.095 124.766 122.820 -0.249 0.000 2.286 158 A HA 0.594 4.911 4.320 -0.005 0.000 0.286 158 A C -0.822 176.509 177.584 -0.422 0.000 1.097 158 A CA -0.368 51.521 52.037 -0.246 0.000 0.821 158 A CB 0.413 19.321 19.000 -0.153 0.000 1.076 158 A HN 0.692 nan 8.150 nan 0.000 0.490 159 Y N -1.585 118.707 120.300 -0.013 0.000 2.605 159 Y HA 0.498 5.044 4.550 -0.006 0.000 0.343 159 Y C -0.184 175.676 175.900 -0.066 0.000 1.036 159 Y CA -0.759 57.370 58.100 0.047 0.000 1.065 159 Y CB 2.098 40.601 38.460 0.071 0.000 1.288 159 Y HN 0.645 nan 8.280 nan 0.000 0.481 160 c N 2.243 120.976 118.600 0.222 0.000 2.293 160 c HA 0.808 5.375 4.570 -0.005 0.000 0.323 160 c C -0.089 174.069 174.090 0.114 0.000 1.240 160 c CA -0.760 55.623 56.329 0.090 0.000 1.497 160 c CB 0.036 42.578 42.510 0.053 0.000 2.171 160 c HN 0.646 nan 8.230 nan 0.000 0.465 161 V N 3.493 123.439 119.914 0.054 0.000 3.076 161 V HA 0.757 4.873 4.120 -0.005 0.000 0.311 161 V C -0.577 175.518 176.094 0.002 0.000 1.346 161 V CA -0.202 62.116 62.300 0.030 0.000 1.056 161 V CB 2.847 34.678 31.823 0.013 0.000 1.093 161 V HN 0.818 nan 8.190 nan 0.000 0.468 162 T N 0.725 115.276 114.554 -0.006 0.000 2.885 162 T HA 0.606 4.952 4.350 -0.005 0.000 0.285 162 T C -0.921 173.768 174.700 -0.020 0.000 1.019 162 T CA -0.344 61.747 62.100 -0.015 0.000 1.010 162 T CB 1.143 70.003 68.868 -0.012 0.000 1.022 162 T HN 0.836 nan 8.240 nan 0.000 0.466 163 c N 3.913 122.498 118.600 -0.024 0.000 2.319 163 c HA 0.551 5.118 4.570 -0.005 0.000 0.323 163 c C 0.697 174.769 174.090 -0.031 0.000 1.277 163 c CA -1.654 54.659 56.329 -0.027 0.000 1.517 163 c CB -0.268 42.226 42.510 -0.027 0.000 2.206 163 c HN 1.001 nan 8.230 nan 0.000 0.486 164 N N 2.537 121.217 118.700 -0.033 0.000 2.492 164 N HA 0.098 4.834 4.740 -0.005 0.000 0.260 164 N C 0.311 175.791 175.510 -0.049 0.000 1.215 164 N CA 0.160 53.187 53.050 -0.038 0.000 0.923 164 N CB 1.012 39.476 38.487 -0.039 0.000 1.092 164 N HN 0.799 nan 8.380 nan 0.000 0.448 165 R N 0.924 121.394 120.500 -0.050 0.000 2.287 165 R HA 0.226 4.563 4.340 -0.005 0.000 0.197 165 R C 0.040 176.298 176.300 -0.071 0.000 0.900 165 R CA -0.206 55.859 56.100 -0.058 0.000 1.052 165 R CB -0.004 30.269 30.300 -0.044 0.000 1.117 165 R HN 0.727 nan 8.270 nan 0.000 0.568 166 I N 0.103 120.637 120.570 -0.061 0.000 2.577 166 I HA 0.064 4.231 4.170 -0.005 0.000 0.299 166 I C -0.311 175.750 176.117 -0.092 0.000 1.157 166 I CA -0.157 61.104 61.300 -0.064 0.000 1.418 166 I CB 0.239 38.212 38.000 -0.045 0.000 1.467 166 I HN -0.033 nan 8.210 nan 0.000 0.624 167 c N 9.216 127.735 118.600 -0.136 0.000 2.439 167 c HA 0.489 5.056 4.570 -0.005 0.000 0.298 167 c C -1.883 172.093 174.090 -0.190 0.000 1.094 167 c CA -1.638 54.552 56.329 -0.232 0.000 1.609 167 c CB -0.620 41.640 42.510 -0.416 0.000 1.723 167 c HN 0.661 nan 8.230 nan 0.000 0.423 168 P HA 0.159 nan 4.420 nan 0.000 0.266 168 P C -0.322 177.038 177.300 0.100 0.000 1.215 168 P CA 0.575 63.676 63.100 0.002 0.000 0.763 168 P CB 0.580 32.277 31.700 -0.005 0.000 0.806 169 E N 5.395 125.690 120.200 0.157 0.000 2.343 169 E HA 0.491 4.838 4.350 -0.005 0.000 0.269 169 E C -2.114 174.497 176.600 0.019 0.000 1.047 169 E CA -1.954 54.552 56.400 0.177 0.000 0.874 169 E CB -0.680 29.073 29.700 0.089 0.000 1.033 169 E HN 0.323 nan 8.360 nan 0.000 0.409 170 P HA 0.464 nan 4.420 nan 0.000 0.283 170 P C -1.329 175.918 177.300 -0.088 0.000 1.278 170 P CA -1.067 61.991 63.100 -0.070 0.000 0.834 170 P CB 1.335 32.971 31.700 -0.107 0.000 1.150 171 A N 0.836 123.620 122.820 -0.059 0.000 2.316 171 A HA 0.619 4.936 4.320 -0.005 0.000 0.324 171 A C -0.219 177.343 177.584 -0.037 0.000 1.375 171 A CA -0.252 51.758 52.037 -0.044 0.000 0.882 171 A CB -0.461 18.527 19.000 -0.020 0.000 1.152 171 A HN 0.727 nan 8.150 nan 0.000 0.512 172 S N 0.541 116.215 115.700 -0.043 0.000 2.669 172 S HA 0.269 4.736 4.470 -0.005 0.000 0.304 172 S C 0.437 175.097 174.600 0.099 0.000 1.021 172 S CA 0.113 58.320 58.200 0.011 0.000 0.854 172 S CB 0.428 63.625 63.200 -0.004 0.000 1.048 172 S HN 1.590 nan 8.310 nan 0.000 0.452 173 S N 0.552 116.363 115.700 0.185 0.000 2.474 173 S HA 0.077 4.544 4.470 -0.005 0.000 0.235 173 S C 0.493 175.466 174.600 0.621 0.000 0.997 173 S CA 0.801 59.204 58.200 0.338 0.000 0.949 173 S CB -0.353 62.930 63.200 0.138 0.000 0.766 173 S HN 0.733 nan 8.310 nan 0.000 0.517 174 E N 0.545 121.007 120.200 0.436 0.000 3.898 174 E HA 0.320 4.667 4.350 -0.005 0.000 0.219 174 E C -0.093 176.660 176.600 0.255 0.000 1.207 174 E CA 0.106 56.734 56.400 0.379 0.000 1.240 174 E CB 0.942 30.737 29.700 0.158 0.000 1.239 174 E HN 0.661 nan 8.360 nan 0.000 0.422 175 Q N 0.923 120.815 119.800 0.153 0.000 2.141 175 Q HA 0.241 4.578 4.340 -0.005 0.000 0.248 175 Q C -0.576 175.398 176.000 -0.043 0.000 0.834 175 Q CA -0.245 55.551 55.803 -0.012 0.000 1.096 175 Q CB -0.048 28.619 28.738 -0.119 0.000 1.189 175 Q HN 0.171 nan 8.270 nan 0.000 0.471 176 Y N -0.940 119.349 120.300 -0.017 0.000 2.458 176 Y HA 0.817 5.364 4.550 -0.005 0.000 0.322 176 Y C 0.213 176.095 175.900 -0.029 0.000 1.259 176 Y CA -2.342 55.745 58.100 -0.022 0.000 1.302 176 Y CB 1.096 39.543 38.460 -0.022 0.000 1.314 176 Y HN 0.197 nan 8.280 nan 0.000 0.509 177 L N 0.110 121.422 121.223 0.149 0.000 2.415 177 L HA 0.562 4.898 4.340 -0.005 0.000 0.256 177 L C -1.298 175.500 176.870 -0.120 0.000 1.010 177 L CA -0.681 54.145 54.840 -0.022 0.000 0.826 177 L CB 2.338 44.359 42.059 -0.063 0.000 1.405 177 L HN 0.649 nan 8.230 nan 0.000 0.410 178 c N 1.435 119.824 118.600 -0.351 0.000 2.264 178 c HA 0.695 5.261 4.570 -0.005 0.000 0.324 178 c C 0.959 174.776 174.090 -0.456 0.000 1.267 178 c CA -0.679 55.349 56.329 -0.502 0.000 1.618 178 c CB -0.201 41.579 42.510 -1.218 0.000 2.278 178 c HN 0.879 nan 8.230 nan 0.000 0.499 179 G N 5.140 113.700 108.800 -0.400 0.000 2.272 179 G HA2 0.003 3.960 3.960 -0.005 0.000 0.247 179 G HA3 0.003 3.960 3.960 -0.005 0.000 0.247 179 G C 0.908 175.666 174.900 -0.236 0.000 1.272 179 G CA 0.062 44.919 45.100 -0.404 0.000 0.921 179 G HN 0.899 nan 8.290 nan 0.000 0.495 180 N N 1.480 120.053 118.700 -0.211 0.000 2.247 180 N HA -0.151 4.586 4.740 -0.005 0.000 0.189 180 N C 2.064 177.511 175.510 -0.105 0.000 1.009 180 N CA 1.501 54.467 53.050 -0.140 0.000 0.872 180 N CB 0.016 38.431 38.487 -0.121 0.000 0.980 180 N HN 0.810 nan 8.380 nan 0.000 0.436 181 D N -1.485 118.863 120.400 -0.086 0.000 2.178 181 D HA -0.071 4.566 4.640 -0.005 0.000 0.202 181 D C 1.014 177.300 176.300 -0.023 0.000 0.974 181 D CA 1.324 55.302 54.000 -0.037 0.000 0.841 181 D CB -0.127 40.678 40.800 0.010 0.000 0.953 181 D HN 0.255 nan 8.370 nan 0.000 0.478 182 G N -0.140 108.645 108.800 -0.026 0.000 2.155 182 G HA2 -0.092 3.864 3.960 -0.005 0.000 0.135 182 G HA3 -0.092 3.864 3.960 -0.005 0.000 0.135 182 G C -0.285 174.644 174.900 0.049 0.000 1.023 182 G CA -0.027 45.071 45.100 -0.003 0.000 0.688 182 G HN 0.357 nan 8.290 nan 0.000 0.499 183 V N 0.353 120.340 119.914 0.121 0.000 2.864 183 V HA 0.808 4.925 4.120 -0.005 0.000 0.314 183 V C 0.531 176.822 176.094 0.328 0.000 1.073 183 V CA -0.329 62.110 62.300 0.232 0.000 0.956 183 V CB 2.124 34.167 31.823 0.368 0.000 1.023 183 V HN 0.308 nan 8.190 nan 0.000 0.435 184 T N 2.524 117.217 114.554 0.232 0.000 2.907 184 T HA 0.658 5.005 4.350 -0.005 0.000 0.284 184 T C -1.297 173.633 174.700 0.382 0.000 1.004 184 T CA -0.141 62.109 62.100 0.249 0.000 1.063 184 T CB 0.781 69.710 68.868 0.103 0.000 0.992 184 T HN 0.400 nan 8.240 nan 0.000 0.483 185 Y N 0.272 120.574 120.300 0.004 0.000 2.462 185 Y HA 0.416 4.962 4.550 -0.006 0.000 0.346 185 Y C 1.526 177.403 175.900 -0.038 0.000 0.976 185 Y CA -1.412 56.687 58.100 -0.002 0.000 1.044 185 Y CB 1.981 40.441 38.460 0.001 0.000 1.230 185 Y HN 0.677 nan 8.280 nan 0.000 0.455 186 S N 1.062 116.700 115.700 -0.103 0.000 2.383 186 S HA -0.075 4.392 4.470 -0.005 0.000 0.229 186 S C 0.773 175.103 174.600 -0.450 0.000 1.030 186 S CA 1.722 59.634 58.200 -0.480 0.000 1.002 186 S CB -0.083 62.449 63.200 -1.114 0.000 0.829 186 S HN 0.783 nan 8.310 nan 0.000 0.467 187 S N -2.589 113.028 115.700 -0.140 0.000 2.714 187 S HA 0.671 5.138 4.470 -0.005 0.000 0.280 187 S C 0.695 175.371 174.600 0.128 0.000 1.200 187 S CA 0.147 58.356 58.200 0.015 0.000 0.900 187 S CB 0.352 63.632 63.200 0.133 0.000 1.235 187 S HN 0.353 nan 8.310 nan 0.000 0.512 188 A N 0.795 123.668 122.820 0.089 0.000 1.832 188 A HA 0.030 4.347 4.320 -0.005 0.000 0.214 188 A C 2.750 180.385 177.584 0.086 0.000 1.200 188 A CA 1.886 53.962 52.037 0.065 0.000 0.610 188 A CB -1.815 17.201 19.000 0.028 0.000 0.842 188 A HN 1.543 nan 8.150 nan 0.000 0.444 189 c N -0.259 118.383 118.600 0.070 0.000 2.403 189 c HA -0.220 4.347 4.570 -0.005 0.000 0.277 189 c C 2.589 176.676 174.090 -0.005 0.000 1.248 189 c CA 1.665 57.995 56.329 0.002 0.000 1.762 189 c CB -1.872 40.608 42.510 -0.049 0.000 2.014 189 c HN 0.659 nan 8.230 nan 0.000 0.486 190 H N -0.174 118.914 119.070 0.029 0.000 2.319 190 H HA -0.124 4.429 4.556 -0.005 0.000 0.299 190 H C 2.390 177.815 175.328 0.163 0.000 1.092 190 H CA 2.050 58.135 56.048 0.061 0.000 1.302 190 H CB -0.457 29.331 29.762 0.043 0.000 1.373 190 H HN 0.542 nan 8.280 nan 0.000 0.497 191 L N 0.688 122.098 121.223 0.312 0.000 1.973 191 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 191 L C 2.773 179.709 176.870 0.109 0.000 1.073 191 L CA 0.983 55.967 54.840 0.240 0.000 0.746 191 L CB -0.147 41.916 42.059 0.008 0.000 0.891 191 L HN 0.134 nan 8.230 nan 0.000 0.433 192 R N 0.222 120.750 120.500 0.047 0.000 2.189 192 R HA -0.340 3.996 4.340 -0.005 0.000 0.252 192 R C 2.199 178.511 176.300 0.019 0.000 1.134 192 R CA 2.481 58.590 56.100 0.014 0.000 0.954 192 R CB -1.018 29.283 30.300 0.001 0.000 0.890 192 R HN 0.450 nan 8.270 nan 0.000 0.443 193 K N 0.165 120.577 120.400 0.019 0.000 1.978 193 K HA -0.126 4.191 4.320 -0.005 0.000 0.214 193 K C 2.093 178.707 176.600 0.025 0.000 1.049 193 K CA 1.759 58.043 56.287 -0.004 0.000 0.939 193 K CB -0.257 32.216 32.500 -0.045 0.000 0.721 193 K HN 0.220 nan 8.250 nan 0.000 0.441 194 A N 0.459 123.324 122.820 0.075 0.000 2.125 194 A HA -0.114 4.202 4.320 -0.005 0.000 0.219 194 A C 2.001 179.635 177.584 0.084 0.000 1.156 194 A CA 2.014 54.109 52.037 0.096 0.000 0.671 194 A CB -0.862 18.245 19.000 0.177 0.000 0.794 194 A HN 0.569 nan 8.150 nan 0.000 0.459 195 T N -1.183 113.410 114.554 0.066 0.000 2.720 195 T HA -0.221 4.126 4.350 -0.005 0.000 0.268 195 T C 1.887 176.595 174.700 0.014 0.000 1.037 195 T CA 1.436 63.551 62.100 0.026 0.000 1.144 195 T CB -0.870 67.999 68.868 0.002 0.000 0.864 195 T HN 0.589 nan 8.240 nan 0.000 0.444 196 c N 0.787 119.392 118.600 0.009 0.000 2.432 196 c HA 0.128 4.695 4.570 -0.005 0.000 0.280 196 c C 2.408 176.495 174.090 -0.004 0.000 1.353 196 c CA 0.272 56.600 56.329 -0.002 0.000 1.766 196 c CB -1.480 41.025 42.510 -0.010 0.000 1.924 196 c HN 0.419 nan 8.230 nan 0.000 0.509 197 L N -0.263 120.961 121.223 0.001 0.000 2.298 197 L HA 0.106 4.443 4.340 -0.005 0.000 0.209 197 L C 2.168 179.037 176.870 -0.002 0.000 1.084 197 L CA 0.970 55.807 54.840 -0.005 0.000 0.816 197 L CB -1.225 40.832 42.059 -0.004 0.000 0.967 197 L HN 0.306 nan 8.230 nan 0.000 0.460 198 L N 1.050 122.278 121.223 0.009 0.000 2.362 198 L HA 0.073 4.409 4.340 -0.005 0.000 0.219 198 L C 1.400 178.269 176.870 -0.001 0.000 1.134 198 L CA 1.336 56.181 54.840 0.007 0.000 0.807 198 L CB -0.732 41.338 42.059 0.019 0.000 0.927 198 L HN 0.455 nan 8.230 nan 0.000 0.447 199 G N -0.110 108.689 108.800 -0.002 0.000 2.153 199 G HA2 -0.344 3.612 3.960 -0.005 0.000 0.252 199 G HA3 -0.344 3.612 3.960 -0.005 0.000 0.252 199 G C 0.511 175.413 174.900 0.002 0.000 0.994 199 G CA 0.614 45.711 45.100 -0.005 0.000 0.698 199 G HN 0.622 nan 8.290 nan 0.000 0.521 200 R N -0.724 119.778 120.500 0.003 0.000 2.734 200 R HA 0.552 4.889 4.340 -0.005 0.000 0.271 200 R C -0.707 175.591 176.300 -0.003 0.000 1.021 200 R CA -0.106 55.996 56.100 0.003 0.000 0.893 200 R CB 0.671 30.970 30.300 -0.001 0.000 1.244 200 R HN 0.224 nan 8.270 nan 0.000 0.464 201 S N 3.591 119.287 115.700 -0.007 0.000 2.439 201 S HA 0.308 4.775 4.470 -0.005 0.000 0.282 201 S C 0.451 175.030 174.600 -0.035 0.000 1.170 201 S CA -0.779 57.408 58.200 -0.021 0.000 1.054 201 S CB 0.269 63.456 63.200 -0.020 0.000 0.956 201 S HN 0.380 nan 8.310 nan 0.000 0.490 202 I N 1.557 122.097 120.570 -0.050 0.000 2.304 202 I HA 0.504 4.671 4.170 -0.005 0.000 0.291 202 I C 0.812 176.862 176.117 -0.112 0.000 1.018 202 I CA -0.634 60.619 61.300 -0.079 0.000 1.260 202 I CB -0.404 37.537 38.000 -0.098 0.000 1.390 202 I HN 0.611 nan 8.210 nan 0.000 0.475 203 G N 5.434 114.171 108.800 -0.103 0.000 2.616 203 G HA2 0.393 4.350 3.960 -0.005 0.000 0.268 203 G HA3 0.393 4.350 3.960 -0.005 0.000 0.268 203 G C -0.501 174.313 174.900 -0.143 0.000 1.213 203 G CA -0.633 44.406 45.100 -0.102 0.000 0.926 203 G HN 0.667 nan 8.290 nan 0.000 0.523 204 L N 0.926 122.075 121.223 -0.123 0.000 2.331 204 L HA 0.578 4.915 4.340 -0.005 0.000 0.278 204 L C 1.188 177.988 176.870 -0.117 0.000 1.106 204 L CA 0.392 55.145 54.840 -0.145 0.000 0.824 204 L CB 1.074 43.069 42.059 -0.108 0.000 1.142 204 L HN 0.569 nan 8.230 nan 0.000 0.443 205 A N 4.940 127.657 122.820 -0.173 0.000 1.864 205 A HA 0.284 4.600 4.320 -0.005 0.000 0.213 205 A C -0.168 177.466 177.584 0.083 0.000 1.266 205 A CA 1.343 53.332 52.037 -0.080 0.000 0.612 205 A CB -0.321 18.567 19.000 -0.187 0.000 0.940 205 A HN 0.854 nan 8.150 nan 0.000 0.463 206 Y N -4.728 115.538 120.300 -0.058 0.000 2.689 206 Y HA 0.689 5.236 4.550 -0.005 0.000 0.333 206 Y C 0.373 176.261 175.900 -0.020 0.000 1.208 206 Y CA -0.589 57.491 58.100 -0.034 0.000 1.055 206 Y CB 0.638 39.082 38.460 -0.027 0.000 1.304 206 Y HN 0.056 nan 8.280 nan 0.000 0.455 207 E N 1.365 121.646 120.200 0.136 0.000 2.107 207 E HA 0.147 4.494 4.350 -0.005 0.000 0.191 207 E C 1.283 177.933 176.600 0.084 0.000 0.982 207 E CA 1.163 57.605 56.400 0.069 0.000 0.809 207 E CB -0.433 29.319 29.700 0.087 0.000 0.756 207 E HN 0.922 nan 8.360 nan 0.000 0.459 208 G N 1.014 109.952 108.800 0.230 0.000 2.707 208 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.231 208 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.231 208 G C -0.538 174.391 174.900 0.047 0.000 1.246 208 G CA -0.287 44.932 45.100 0.197 0.000 0.852 208 G HN 0.142 nan 8.290 nan 0.000 0.584 209 K N -0.337 120.048 120.400 -0.026 0.000 2.469 209 K HA 0.051 4.368 4.320 -0.005 0.000 0.274 209 K C 0.160 176.781 176.600 0.035 0.000 0.983 209 K CA -0.204 56.037 56.287 -0.076 0.000 0.974 209 K CB 0.430 32.815 32.500 -0.192 0.000 0.913 209 K HN 0.340 nan 8.250 nan 0.000 0.493 210 c N 4.353 122.952 118.600 -0.002 0.000 2.663 210 c HA 0.135 4.702 4.570 -0.005 0.000 0.398 210 c C 0.549 174.719 174.090 0.133 0.000 1.356 210 c CA -0.542 55.815 56.329 0.046 0.000 1.629 210 c CB -1.600 40.912 42.510 0.004 0.000 2.402 210 c HN 0.563 nan 8.230 nan 0.000 0.598 211 I N 3.845 124.568 120.570 0.255 0.000 2.646 211 I HA 0.432 4.599 4.170 -0.005 0.000 0.299 211 I C -0.512 175.682 176.117 0.129 0.000 1.036 211 I CA -0.639 60.746 61.300 0.143 0.000 1.074 211 I CB 1.673 39.731 38.000 0.096 0.000 1.258 211 I HN 0.608 nan 8.210 nan 0.000 0.430 212 K N 6.560 127.012 120.400 0.087 0.000 2.535 212 K HA 0.482 4.799 4.320 -0.005 0.000 0.242 212 K C 0.159 176.829 176.600 0.117 0.000 1.210 212 K CA -0.374 55.969 56.287 0.093 0.000 1.178 212 K CB 0.601 33.147 32.500 0.077 0.000 1.778 212 K HN 0.665 nan 8.250 nan 0.000 0.372 213 A N 1.304 124.206 122.820 0.136 0.000 2.406 213 A HA 0.276 4.593 4.320 -0.005 0.000 0.243 213 A C 1.433 179.183 177.584 0.277 0.000 1.082 213 A CA 0.176 52.306 52.037 0.154 0.000 0.786 213 A CB 0.235 19.308 19.000 0.123 0.000 1.029 213 A HN 0.646 nan 8.150 nan 0.000 0.495 214 K N -0.090 120.359 120.400 0.081 0.000 2.365 214 K HA 0.500 4.817 4.320 -0.005 0.000 0.197 214 K C 0.815 177.113 176.600 -0.503 0.000 1.042 214 K CA 1.923 58.178 56.287 -0.054 0.000 0.987 214 K CB -0.890 31.560 32.500 -0.084 0.000 0.779 214 K HN 2.182 nan 8.250 nan 0.000 0.484 215 S N -2.120 113.329 115.700 -0.417 0.000 2.615 215 S HA 0.454 4.920 4.470 -0.005 0.000 0.268 215 S C 1.011 175.538 174.600 -0.122 0.000 1.146 215 S CA -0.088 57.723 58.200 -0.649 0.000 0.818 215 S CB 0.285 63.225 63.200 -0.432 0.000 1.111 215 S HN 0.166 nan 8.310 nan 0.000 0.465 216 c N 0.856 119.418 118.600 -0.063 0.000 2.413 216 c HA -0.037 4.529 4.570 -0.005 0.000 0.276 216 c C 2.372 176.460 174.090 -0.002 0.000 1.248 216 c CA 1.407 57.779 56.329 0.072 0.000 1.742 216 c CB -0.941 41.606 42.510 0.062 0.000 2.017 216 c HN 0.939 nan 8.230 nan 0.000 0.481 217 E N 1.015 121.192 120.200 -0.038 0.000 2.401 217 E HA -0.106 4.241 4.350 -0.005 0.000 0.199 217 E C 1.043 177.618 176.600 -0.041 0.000 1.023 217 E CA 0.962 57.340 56.400 -0.038 0.000 0.859 217 E CB -0.611 29.063 29.700 -0.043 0.000 0.780 217 E HN 0.662 nan 8.360 nan 0.000 0.523 218 D N -0.463 119.914 120.400 -0.039 0.000 2.336 218 D HA 0.103 4.740 4.640 -0.005 0.000 0.229 218 D C 0.058 176.312 176.300 -0.076 0.000 1.061 218 D CA 0.163 54.139 54.000 -0.039 0.000 0.875 218 D CB 0.301 41.091 40.800 -0.016 0.000 0.904 218 D HN 0.168 nan 8.370 nan 0.000 0.525 219 I N -0.015 120.499 120.570 -0.094 0.000 2.433 219 I HA 0.271 4.438 4.170 -0.005 0.000 0.292 219 I C 1.367 177.407 176.117 -0.127 0.000 1.001 219 I CA -0.347 60.836 61.300 -0.195 0.000 1.119 219 I CB 1.488 39.331 38.000 -0.262 0.000 1.289 219 I HN -0.069 nan 8.210 nan 0.000 0.438 220 Q N 3.854 123.582 119.800 -0.120 0.000 1.858 220 Q HA -0.021 4.316 4.340 -0.005 0.000 0.224 220 Q C 1.062 177.045 176.000 -0.029 0.000 0.980 220 Q CA 1.499 57.272 55.803 -0.049 0.000 0.868 220 Q CB -0.556 28.170 28.738 -0.019 0.000 0.920 220 Q HN 0.958 nan 8.270 nan 0.000 0.427 221 c N 0.774 119.372 118.600 -0.004 0.000 4.110 221 c HA 0.071 4.638 4.570 -0.005 0.000 0.348 221 c C 0.706 174.812 174.090 0.027 0.000 0.939 221 c CA 0.022 56.361 56.329 0.018 0.000 3.320 221 c CB -2.145 40.365 42.510 0.001 0.000 1.140 221 c HN 1.275 nan 8.230 nan 0.000 0.628 222 T N -0.014 114.565 114.554 0.042 0.000 2.801 222 T HA 0.538 4.885 4.350 -0.005 0.000 0.324 222 T C 1.763 176.479 174.700 0.027 0.000 1.088 222 T CA 0.913 63.033 62.100 0.033 0.000 0.975 222 T CB 0.845 69.736 68.868 0.039 0.000 1.316 222 T HN 2.379 nan 8.240 nan 0.000 0.533 223 G N -0.194 108.620 108.800 0.022 0.000 2.230 223 G HA2 0.033 3.990 3.960 -0.005 0.000 0.270 223 G HA3 0.033 3.990 3.960 -0.005 0.000 0.270 223 G C 1.107 176.016 174.900 0.015 0.000 0.987 223 G CA 0.919 46.030 45.100 0.017 0.000 0.664 223 G HN 2.441 nan 8.290 nan 0.000 0.539 224 G N -1.057 107.753 108.800 0.016 0.000 2.368 224 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.290 224 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.290 224 G C 0.091 175.000 174.900 0.014 0.000 1.098 224 G CA 1.135 46.243 45.100 0.014 0.000 1.073 224 G HN 1.130 nan 8.290 nan 0.000 0.511 225 K N -0.413 119.997 120.400 0.017 0.000 2.303 225 K HA 0.767 5.083 4.320 -0.005 0.000 0.233 225 K C 0.145 176.755 176.600 0.017 0.000 1.046 225 K CA -1.059 55.238 56.287 0.017 0.000 0.895 225 K CB 1.646 34.157 32.500 0.019 0.000 1.220 225 K HN 0.144 nan 8.250 nan 0.000 0.470 226 K N 0.545 120.956 120.400 0.018 0.000 2.207 226 K HA 0.295 4.612 4.320 -0.005 0.000 0.255 226 K C -0.624 175.990 176.600 0.023 0.000 0.941 226 K CA -0.772 55.527 56.287 0.020 0.000 0.825 226 K CB 1.937 34.450 32.500 0.022 0.000 1.119 226 K HN 0.589 nan 8.250 nan 0.000 0.430 227 c N 3.356 121.971 118.600 0.025 0.000 2.604 227 c HA 0.554 5.121 4.570 -0.005 0.000 0.396 227 c C -0.864 173.256 174.090 0.051 0.000 1.282 227 c CA -0.417 55.932 56.329 0.033 0.000 2.292 227 c CB -0.837 41.695 42.510 0.036 0.000 2.633 227 c HN 0.618 nan 8.230 nan 0.000 0.620 228 L N 6.024 127.277 121.223 0.050 0.000 2.505 228 L HA 0.462 4.799 4.340 -0.005 0.000 0.266 228 L C -0.414 176.492 176.870 0.059 0.000 0.954 228 L CA -0.311 54.569 54.840 0.067 0.000 0.852 228 L CB 0.802 42.887 42.059 0.044 0.000 1.282 228 L HN 0.806 nan 8.230 nan 0.000 0.403 229 W N 2.555 123.763 121.300 -0.153 0.000 2.303 229 W HA 0.410 5.067 4.660 -0.005 0.000 0.334 229 W C -0.764 175.573 176.519 -0.304 0.000 1.197 229 W CA 0.248 57.420 57.345 -0.288 0.000 1.262 229 W CB 1.865 31.026 29.460 -0.497 0.000 1.153 229 W HN 0.636 nan 8.180 nan 0.000 0.596 230 D N 2.750 122.871 120.400 -0.466 0.000 2.481 230 D HA 0.222 4.859 4.640 -0.005 0.000 0.246 230 D C 0.079 176.280 176.300 -0.165 0.000 1.109 230 D CA -0.531 53.344 54.000 -0.208 0.000 0.845 230 D CB 0.507 41.207 40.800 -0.167 0.000 1.160 230 D HN 0.107 nan 8.370 nan 0.000 0.534 231 F N 2.331 122.393 119.950 0.186 0.000 2.661 231 F HA 0.168 4.691 4.527 -0.005 0.000 0.298 231 F C 2.346 178.211 175.800 0.107 0.000 1.137 231 F CA 0.138 58.273 58.000 0.224 0.000 1.454 231 F CB -0.099 39.018 39.000 0.195 0.000 1.103 231 F HN 0.354 nan 8.300 nan 0.000 0.577 232 K N 0.949 121.481 120.400 0.221 0.000 2.057 232 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 232 K C 1.696 178.332 176.600 0.060 0.000 1.049 232 K CA 1.893 58.250 56.287 0.116 0.000 0.931 232 K CB 0.014 32.559 32.500 0.075 0.000 0.714 232 K HN 0.279 nan 8.250 nan 0.000 0.440 233 V N -4.172 115.741 119.914 -0.002 0.000 3.605 233 V HA 0.392 4.509 4.120 -0.005 0.000 0.284 233 V C 0.673 176.727 176.094 -0.067 0.000 1.386 233 V CA 0.145 62.421 62.300 -0.040 0.000 1.053 233 V CB 0.194 31.967 31.823 -0.084 0.000 0.857 233 V HN 0.312 nan 8.190 nan 0.000 0.436 234 G N 1.629 110.385 108.800 -0.073 0.000 2.314 234 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.292 234 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.292 234 G C 0.021 174.751 174.900 -0.283 0.000 1.059 234 G CA 0.629 45.751 45.100 0.036 0.000 0.982 234 G HN 0.784 nan 8.290 nan 0.000 0.505 235 R N -0.921 119.085 120.500 -0.824 0.000 2.584 235 R HA 0.602 4.939 4.340 -0.005 0.000 0.276 235 R C 0.393 175.821 176.300 -1.452 0.000 1.046 235 R CA -0.472 55.014 56.100 -1.023 0.000 0.906 235 R CB 1.576 31.621 30.300 -0.425 0.000 1.215 235 R HN 0.436 nan 8.270 nan 0.000 0.449 236 G N 1.243 109.069 108.800 -1.623 0.000 2.477 236 G HA2 0.584 4.541 3.960 -0.005 0.000 0.304 236 G HA3 0.584 4.541 3.960 -0.005 0.000 0.304 236 G C -0.693 174.046 174.900 -0.268 0.000 1.175 236 G CA -0.318 44.346 45.100 -0.727 0.000 0.907 236 G HN 0.533 nan 8.290 nan 0.000 0.509 237 R N -1.168 119.261 120.500 -0.118 0.000 2.733 237 R HA 0.370 4.706 4.340 -0.005 0.000 0.272 237 R C -2.040 174.266 176.300 0.011 0.000 1.029 237 R CA -0.584 55.511 56.100 -0.008 0.000 0.888 237 R CB 0.997 31.287 30.300 -0.016 0.000 1.251 237 R HN 0.499 nan 8.270 nan 0.000 0.464 238 c N 1.514 120.141 118.600 0.044 0.000 2.239 238 c HA 0.550 5.117 4.570 -0.005 0.000 0.325 238 c C 0.245 174.349 174.090 0.022 0.000 1.231 238 c CA -0.094 56.256 56.329 0.035 0.000 1.652 238 c CB 0.478 43.023 42.510 0.057 0.000 2.284 238 c HN 0.599 nan 8.230 nan 0.000 0.499 239 S N 4.009 119.717 115.700 0.014 0.000 2.501 239 S HA 0.734 5.200 4.470 -0.005 0.000 0.301 239 S C -0.215 174.391 174.600 0.011 0.000 1.096 239 S CA -0.742 57.462 58.200 0.008 0.000 1.063 239 S CB 0.613 63.812 63.200 -0.001 0.000 1.042 239 S HN 0.699 nan 8.310 nan 0.000 0.494 240 L N 2.826 124.054 121.223 0.008 0.000 2.472 240 L HA 0.692 5.029 4.340 -0.005 0.000 0.260 240 L C 0.389 177.264 176.870 0.009 0.000 1.209 240 L CA -0.806 54.039 54.840 0.009 0.000 0.817 240 L CB 0.250 42.313 42.059 0.007 0.000 1.106 240 L HN 0.784 nan 8.230 nan 0.000 0.479 241 C N 0.681 119.987 119.300 0.011 0.000 3.387 241 C HA 0.514 4.971 4.460 -0.005 0.000 0.361 241 C C 0.675 175.672 174.990 0.011 0.000 3.137 241 C CA 0.722 59.747 59.018 0.012 0.000 1.405 241 C CB 1.378 29.128 27.740 0.016 0.000 3.576 241 C HN 1.201 nan 8.230 nan 0.000 0.496 242 D N 0.191 120.599 120.400 0.013 0.000 2.139 242 D HA -0.203 4.433 4.640 -0.005 0.000 0.166 242 D C -0.079 176.228 176.300 0.011 0.000 1.145 242 D CA 1.521 55.529 54.000 0.012 0.000 1.097 242 D CB -2.236 38.570 40.800 0.010 0.000 1.164 242 D HN 0.813 nan 8.370 nan 0.000 0.513 243 E N 1.820 122.026 120.200 0.010 0.000 2.606 243 E HA 0.280 4.626 4.350 -0.005 0.000 0.248 243 E C -0.489 176.118 176.600 0.011 0.000 1.005 243 E CA -0.203 56.202 56.400 0.009 0.000 0.946 243 E CB 0.138 29.842 29.700 0.006 0.000 0.928 243 E HN 0.352 nan 8.360 nan 0.000 0.494 244 L N 6.474 127.704 121.223 0.011 0.000 2.296 244 L HA 0.298 4.635 4.340 -0.005 0.000 0.286 244 L C -0.796 176.083 176.870 0.015 0.000 1.023 244 L CA -0.686 54.162 54.840 0.014 0.000 0.812 244 L CB 1.156 43.223 42.059 0.013 0.000 1.223 244 L HN 0.833 nan 8.230 nan 0.000 0.421 245 C N 8.683 127.994 119.300 0.018 0.000 2.345 245 C HA 0.333 4.789 4.460 -0.005 0.000 0.349 245 C C -0.586 174.415 174.990 0.018 0.000 1.130 245 C CA -1.207 57.823 59.018 0.020 0.000 1.574 245 C CB -0.660 27.096 27.740 0.027 0.000 2.108 245 C HN 0.781 nan 8.230 nan 0.000 0.516 246 P HA 0.186 nan 4.420 nan 0.000 0.200 246 P C -0.173 177.136 177.300 0.015 0.000 1.186 246 P CA 1.218 64.326 63.100 0.014 0.000 0.896 246 P CB 0.313 32.020 31.700 0.012 0.000 0.729 251 D N 2.414 122.828 120.400 0.023 0.000 2.449 251 D HA 0.516 5.153 4.640 -0.005 0.000 0.236 251 D C 0.819 177.139 176.300 0.033 0.000 1.149 251 D CA 0.628 54.644 54.000 0.026 0.000 0.878 251 D CB 0.202 41.018 40.800 0.026 0.000 1.198 251 D HN 0.917 nan 8.370 nan 0.000 0.446 252 E N 0.216 120.437 120.200 0.034 0.000 2.583 252 E HA 0.149 4.496 4.350 -0.005 0.000 0.204 252 E C -2.009 174.621 176.600 0.051 0.000 0.860 252 E CA -0.166 56.258 56.400 0.041 0.000 1.473 252 E CB -1.422 28.296 29.700 0.031 0.000 1.469 252 E HN 0.551 nan 8.360 nan 0.000 0.788 253 P HA 0.347 nan 4.420 nan 0.000 0.317 253 P C 0.535 177.871 177.300 0.060 0.000 1.316 253 P CA 1.571 64.698 63.100 0.046 0.000 0.744 253 P CB 0.546 32.266 31.700 0.033 0.000 1.521 254 V N -4.209 115.738 119.914 0.055 0.000 3.256 254 V HA -0.075 4.042 4.120 -0.005 0.000 0.469 254 V C -0.987 175.158 176.094 0.085 0.000 0.682 254 V CA -0.617 61.711 62.300 0.046 0.000 2.010 254 V CB -2.115 29.719 31.823 0.019 0.000 2.471 254 V HN 1.205 nan 8.190 nan 0.000 0.498 255 c N 6.810 125.445 118.600 0.059 0.000 2.498 255 c HA 1.004 5.570 4.570 -0.005 0.000 0.316 255 c C 1.051 175.170 174.090 0.047 0.000 1.209 255 c CA 0.154 56.536 56.329 0.088 0.000 1.518 255 c CB 0.618 43.185 42.510 0.095 0.000 2.147 255 c HN 2.832 nan 8.230 nan 0.000 0.483 256 A N 3.917 126.825 122.820 0.147 0.000 2.520 256 A HA 0.433 4.750 4.320 -0.005 0.000 0.235 256 A C 1.286 178.890 177.584 0.034 0.000 1.065 256 A CA 0.560 52.694 52.037 0.162 0.000 0.764 256 A CB 0.184 19.371 19.000 0.312 0.000 1.002 256 A HN 2.004 nan 8.150 nan 0.000 0.502 257 S N 0.527 116.234 115.700 0.013 0.000 2.503 257 S HA -0.036 4.431 4.470 -0.005 0.000 0.217 257 S C 0.494 175.107 174.600 0.022 0.000 0.999 257 S CA 0.546 58.737 58.200 -0.014 0.000 0.914 257 S CB -0.159 63.025 63.200 -0.027 0.000 0.782 257 S HN 0.795 nan 8.310 nan 0.000 0.520 258 D N 2.110 122.545 120.400 0.060 0.000 2.934 258 D HA 0.112 4.749 4.640 -0.005 0.000 0.237 258 D C -0.270 176.059 176.300 0.048 0.000 1.158 258 D CA -0.404 53.631 54.000 0.058 0.000 0.971 258 D CB -0.794 40.053 40.800 0.079 0.000 1.123 258 D HN 0.057 nan 8.370 nan 0.000 0.467 259 N N -0.097 118.624 118.700 0.035 0.000 2.629 259 N HA -0.239 4.498 4.740 -0.005 0.000 0.246 259 N C -0.226 175.310 175.510 0.044 0.000 1.176 259 N CA 1.405 54.476 53.050 0.035 0.000 0.809 259 N CB -0.927 37.576 38.487 0.027 0.000 1.175 259 N HN 0.678 nan 8.380 nan 0.000 0.577 260 A N -0.205 122.648 122.820 0.056 0.000 2.310 260 A HA 0.541 4.857 4.320 -0.005 0.000 0.304 260 A C 0.413 178.042 177.584 0.076 0.000 1.231 260 A CA -0.365 51.702 52.037 0.050 0.000 0.799 260 A CB 0.803 19.821 19.000 0.030 0.000 1.162 260 A HN 0.077 nan 8.150 nan 0.000 0.486 261 T N 1.908 116.500 114.554 0.065 0.000 2.870 261 T HA -0.000 4.347 4.350 -0.005 0.000 0.311 261 T C -0.336 174.421 174.700 0.095 0.000 1.052 261 T CA 1.718 63.867 62.100 0.083 0.000 1.131 261 T CB -0.265 68.633 68.868 0.050 0.000 1.082 261 T HN 0.529 nan 8.240 nan 0.000 0.511 262 Y N -0.093 120.217 120.300 0.017 0.000 2.693 262 Y HA 0.600 5.147 4.550 -0.005 0.000 0.331 262 Y C -0.476 175.434 175.900 0.016 0.000 1.092 262 Y CA -1.008 57.100 58.100 0.014 0.000 1.131 262 Y CB 1.810 40.276 38.460 0.009 0.000 1.318 262 Y HN 0.721 nan 8.280 nan 0.000 0.510 263 A N 1.846 124.858 122.820 0.320 0.000 2.437 263 A HA 0.573 4.889 4.320 -0.005 0.000 0.293 263 A C -0.762 176.959 177.584 0.228 0.000 1.038 263 A CA 0.001 52.156 52.037 0.196 0.000 0.708 263 A CB 0.902 19.946 19.000 0.074 0.000 1.251 263 A HN 1.425 nan 8.150 nan 0.000 0.409 264 S N 0.969 116.757 115.700 0.147 0.000 2.935 264 S HA -0.125 4.342 4.470 -0.005 0.000 0.851 264 S C 0.731 175.381 174.600 0.084 0.000 0.902 264 S CA 1.338 59.600 58.200 0.104 0.000 1.428 264 S CB -0.487 62.771 63.200 0.096 0.000 1.024 264 S HN 2.097 nan 8.310 nan 0.000 0.334 265 E N 4.398 124.609 120.200 0.020 0.000 2.012 265 E HA -0.124 4.223 4.350 -0.005 0.000 0.197 265 E C 2.333 178.899 176.600 -0.056 0.000 1.007 265 E CA 2.272 58.643 56.400 -0.047 0.000 0.816 265 E CB -1.052 28.626 29.700 -0.037 0.000 0.762 265 E HN 1.008 nan 8.360 nan 0.000 0.451 266 C N 0.588 119.880 119.300 -0.013 0.000 2.366 266 C HA -0.311 4.146 4.460 -0.005 0.000 0.271 266 C C 2.918 177.911 174.990 0.005 0.000 1.152 266 C CA 2.203 61.218 59.018 -0.004 0.000 1.809 266 C CB -1.660 26.090 27.740 0.017 0.000 2.107 266 C HN 0.667 nan 8.230 nan 0.000 0.455 267 A N 0.597 123.452 122.820 0.058 0.000 1.892 267 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 267 A C 2.109 179.763 177.584 0.117 0.000 1.188 267 A CA 2.813 54.947 52.037 0.162 0.000 0.631 267 A CB -0.912 18.269 19.000 0.302 0.000 0.822 267 A HN 0.883 nan 8.150 nan 0.000 0.447 268 M N 0.048 119.477 119.600 -0.284 0.000 2.146 268 M HA -0.252 4.225 4.480 -0.005 0.000 0.256 268 M C 1.601 177.713 176.300 -0.313 0.000 1.075 268 M CA 2.603 57.301 55.300 -1.002 0.000 1.082 268 M CB -0.590 31.462 32.600 -0.913 0.000 1.355 268 M HN 0.328 nan 8.290 nan 0.000 0.402 269 K N 0.183 120.500 120.400 -0.139 0.000 1.965 269 K HA -0.128 4.189 4.320 -0.005 0.000 0.214 269 K C 1.910 178.527 176.600 0.028 0.000 1.046 269 K CA 1.630 57.891 56.287 -0.044 0.000 0.944 269 K CB -0.495 31.986 32.500 -0.031 0.000 0.726 269 K HN 0.390 nan 8.250 nan 0.000 0.441 270 E N 0.603 120.836 120.200 0.056 0.000 2.517 270 E HA -0.381 3.966 4.350 -0.005 0.000 0.251 270 E C 1.983 178.642 176.600 0.098 0.000 0.990 270 E CA 2.057 58.506 56.400 0.082 0.000 1.133 270 E CB -1.108 28.658 29.700 0.110 0.000 1.088 270 E HN 0.413 nan 8.360 nan 0.000 0.516 271 A N 1.699 124.613 122.820 0.157 0.000 1.894 271 A HA -0.287 4.029 4.320 -0.005 0.000 0.220 271 A C 2.512 180.164 177.584 0.113 0.000 1.237 271 A CA 3.909 56.035 52.037 0.149 0.000 0.660 271 A CB -1.236 17.905 19.000 0.235 0.000 0.835 271 A HN 0.495 nan 8.150 nan 0.000 0.461 272 A N -1.555 121.328 122.820 0.104 0.000 1.884 272 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 272 A C 2.452 180.078 177.584 0.070 0.000 1.197 272 A CA 2.094 54.179 52.037 0.081 0.000 0.637 272 A CB -1.512 17.516 19.000 0.047 0.000 0.827 272 A HN 0.723 nan 8.150 nan 0.000 0.450 273 C N -1.369 117.963 119.300 0.054 0.000 2.442 273 C HA -0.049 4.408 4.460 -0.005 0.000 0.279 273 C C 3.299 178.319 174.990 0.050 0.000 1.237 273 C CA 1.527 60.572 59.018 0.045 0.000 1.722 273 C CB -1.172 26.589 27.740 0.035 0.000 2.056 273 C HN 0.631 nan 8.230 nan 0.000 0.469 274 S N 0.671 116.403 115.700 0.054 0.000 2.400 274 S HA -0.159 4.308 4.470 -0.005 0.000 0.232 274 S C 1.776 176.408 174.600 0.054 0.000 1.025 274 S CA 1.749 59.979 58.200 0.050 0.000 0.993 274 S CB -0.307 62.924 63.200 0.050 0.000 0.808 274 S HN 0.863 nan 8.310 nan 0.000 0.478 275 S N -0.057 115.684 115.700 0.069 0.000 2.597 275 S HA 0.380 4.847 4.470 -0.005 0.000 0.224 275 S C 1.333 175.986 174.600 0.090 0.000 0.955 275 S CA 0.543 58.790 58.200 0.079 0.000 0.933 275 S CB 0.048 63.304 63.200 0.094 0.000 0.788 275 S HN 0.624 nan 8.310 nan 0.000 0.488 276 G N 0.575 109.421 108.800 0.076 0.000 2.280 276 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.282 276 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.282 276 G C 0.087 175.051 174.900 0.107 0.000 1.000 276 G CA 0.716 45.861 45.100 0.077 0.000 0.751 276 G HN 0.719 nan 8.290 nan 0.000 0.515 277 V N -0.192 119.798 119.914 0.127 0.000 2.960 277 V HA 0.708 4.825 4.120 -0.005 0.000 0.315 277 V C 0.451 176.623 176.094 0.130 0.000 1.087 277 V CA -1.099 61.304 62.300 0.172 0.000 0.982 277 V CB 1.895 33.878 31.823 0.267 0.000 1.039 277 V HN 0.335 nan 8.190 nan 0.000 0.437 278 L N 3.553 124.849 121.223 0.121 0.000 2.452 278 L HA 0.506 4.843 4.340 -0.005 0.000 0.267 278 L C -0.744 176.170 176.870 0.073 0.000 1.188 278 L CA 0.655 55.535 54.840 0.067 0.000 0.821 278 L CB 0.518 42.594 42.059 0.029 0.000 1.102 278 L HN 0.532 nan 8.230 nan 0.000 0.470 279 L N 3.816 125.055 121.223 0.027 0.000 2.526 279 L HA 0.443 4.780 4.340 -0.005 0.000 0.263 279 L C -0.400 176.445 176.870 -0.043 0.000 0.943 279 L CA -0.323 54.519 54.840 0.003 0.000 0.859 279 L CB 2.078 44.131 42.059 -0.011 0.000 1.313 279 L HN 0.690 nan 8.230 nan 0.000 0.406 280 E N 1.053 121.227 120.200 -0.045 0.000 2.678 280 E HA 0.689 5.036 4.350 -0.005 0.000 0.204 280 E C -1.304 175.243 176.600 -0.088 0.000 0.743 280 E CA -0.817 55.544 56.400 -0.064 0.000 1.082 280 E CB 2.183 31.857 29.700 -0.044 0.000 1.721 280 E HN 0.313 nan 8.360 nan 0.000 0.390 281 V N -0.741 119.126 119.914 -0.078 0.000 2.525 281 V HA 0.534 4.651 4.120 -0.005 0.000 0.299 281 V C -0.551 175.486 176.094 -0.095 0.000 1.034 281 V CA -0.808 61.438 62.300 -0.090 0.000 0.863 281 V CB 1.459 33.235 31.823 -0.078 0.000 0.999 281 V HN 0.464 nan 8.190 nan 0.000 0.423 282 K N 2.274 122.583 120.400 -0.152 0.000 2.842 282 K HA 0.453 4.769 4.320 -0.005 0.000 0.310 282 K C 0.076 176.553 176.600 -0.206 0.000 0.992 282 K CA -0.619 55.519 56.287 -0.248 0.000 1.207 282 K CB 0.263 32.471 32.500 -0.486 0.000 1.478 282 K HN 1.022 nan 8.250 nan 0.000 0.601 283 H N 0.598 119.674 119.070 0.011 0.000 3.091 283 H HA 0.061 4.614 4.556 -0.006 0.000 0.289 283 H C -0.229 175.107 175.328 0.013 0.000 0.995 283 H CA -0.313 55.742 56.048 0.011 0.000 1.461 283 H CB -0.205 29.564 29.762 0.012 0.000 1.510 283 H HN 0.264 nan 8.280 nan 0.000 0.546 284 S N 2.297 118.069 115.700 0.120 0.000 2.516 284 S HA 0.043 4.509 4.470 -0.005 0.000 0.276 284 S C 1.582 176.248 174.600 0.109 0.000 1.339 284 S CA 0.986 59.235 58.200 0.082 0.000 1.013 284 S CB 0.046 63.280 63.200 0.056 0.000 0.820 284 S HN 1.086 nan 8.310 nan 0.000 0.512 285 G N 0.931 109.778 108.800 0.079 0.000 4.951 285 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.295 285 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.295 285 G C -0.104 174.854 174.900 0.097 0.000 1.540 285 G CA 0.228 45.376 45.100 0.079 0.000 1.044 285 G HN 1.519 nan 8.290 nan 0.000 0.731 286 S N -0.989 114.786 115.700 0.126 0.000 2.578 286 S HA 0.566 5.033 4.470 -0.005 0.000 0.285 286 S C -0.232 174.472 174.600 0.172 0.000 1.126 286 S CA -0.084 58.193 58.200 0.128 0.000 0.878 286 S CB 1.257 64.509 63.200 0.087 0.000 1.091 286 S HN 2.000 nan 8.310 nan 0.000 0.450 287 c N 1.108 119.817 118.600 0.182 0.000 3.308 287 c HA 0.804 5.371 4.570 -0.005 0.000 0.360 287 c C 0.666 174.850 174.090 0.156 0.000 1.695 287 c CA -0.537 55.951 56.329 0.265 0.000 1.366 287 c CB 0.710 43.502 42.510 0.470 0.000 2.121 287 c HN 1.043 nan 8.230 nan 0.000 0.442 288 N N -0.723 118.073 118.700 0.161 0.000 2.676 288 N HA 0.277 5.014 4.740 -0.005 0.000 0.301 288 N C 1.197 176.759 175.510 0.086 0.000 0.746 288 N CA 0.569 53.674 53.050 0.091 0.000 1.211 288 N CB -0.236 38.288 38.487 0.060 0.000 1.549 288 N HN 0.933 nan 8.380 nan 0.000 1.309 289 S N 1.142 116.898 115.700 0.094 0.000 2.184 289 S HA 0.615 5.082 4.470 -0.005 0.000 0.202 289 S C 0.929 175.580 174.600 0.084 0.000 1.373 289 S CA 1.220 59.464 58.200 0.074 0.000 1.117 289 S CB -0.783 62.452 63.200 0.058 0.000 0.715 289 S HN 0.294 nan 8.310 nan 0.000 0.427 290 I N -3.302 117.316 120.570 0.080 0.000 4.442 290 I HA 0.941 5.108 4.170 -0.005 0.000 0.209 290 I C 1.329 177.505 176.117 0.098 0.000 1.016 290 I CA 0.809 62.151 61.300 0.071 0.000 1.579 290 I CB 0.213 38.240 38.000 0.045 0.000 1.300 290 I HN 1.537 nan 8.210 nan 0.000 0.409 291 S N -2.007 113.734 115.700 0.068 0.000 6.541 291 S HA 0.646 5.113 4.470 -0.005 0.000 0.087 291 S C 0.524 175.150 174.600 0.043 0.000 1.262 291 S CA 1.983 60.224 58.200 0.067 0.000 1.323 291 S CB -0.392 62.865 63.200 0.095 0.000 1.739 291 S HN 2.660 nan 8.310 nan 0.000 0.531 292 E N 0.073 120.295 120.200 0.037 0.000 2.401 292 E HA 0.581 4.928 4.350 -0.005 0.000 0.280 292 E C -0.761 175.853 176.600 0.023 0.000 1.039 292 E CA 0.418 56.834 56.400 0.027 0.000 0.814 292 E CB -0.351 29.363 29.700 0.024 0.000 1.275 292 E HN 1.466 nan 8.360 nan 0.000 0.448 293 D N -0.673 119.740 120.400 0.021 0.000 2.372 293 D HA 0.759 5.396 4.640 -0.005 0.000 0.243 293 D C 1.279 177.590 176.300 0.018 0.000 1.297 293 D CA 1.755 55.768 54.000 0.021 0.000 0.958 293 D CB -0.463 40.351 40.800 0.023 0.000 1.114 293 D HN 2.339 nan 8.370 nan 0.000 0.496 294 T N -3.195 111.370 114.554 0.018 0.000 0.541 294 T HA 0.378 4.725 4.350 -0.005 0.000 0.774 294 T C 0.883 175.587 174.700 0.007 0.000 0.992 294 T CA 3.275 65.383 62.100 0.013 0.000 4.077 294 T CB -1.682 67.193 68.868 0.012 0.000 2.303 294 T HN 2.017 nan 8.240 nan 0.000 0.398 295 E N -0.869 119.333 120.200 0.002 0.000 3.339 295 E HA 0.667 5.013 4.350 -0.005 0.000 0.226 295 E C 1.337 177.936 176.600 -0.002 0.000 1.165 295 E CA 1.385 57.783 56.400 -0.002 0.000 0.883 295 E CB -0.005 29.690 29.700 -0.008 0.000 3.249 295 E HN 1.301 nan 8.360 nan 0.000 0.568 296 E N -1.853 118.344 120.200 -0.005 0.000 1.232 296 E HA 0.083 4.430 4.350 -0.005 0.000 0.212 296 E C -1.084 175.511 176.600 -0.008 0.000 1.047 296 E CA 0.580 56.977 56.400 -0.005 0.000 1.026 296 E CB 0.704 30.403 29.700 -0.003 0.000 4.760 296 E HN 0.384 nan 8.360 nan 0.000 0.657 297 E N -1.089 119.104 120.200 -0.012 0.000 6.238 297 E HA 0.254 4.601 4.350 -0.005 0.000 0.548 297 E C -0.711 175.876 176.600 -0.021 0.000 0.852 297 E CA 0.579 56.968 56.400 -0.019 0.000 2.951 297 E CB -0.444 29.244 29.700 -0.019 0.000 0.799 297 E HN 0.324 nan 8.360 nan 0.000 0.262 298 E N 0.456 120.639 120.200 -0.029 0.000 4.177 298 E HA 0.332 4.679 4.350 -0.005 0.000 0.428 298 E C -1.276 175.302 176.600 -0.037 0.000 1.284 298 E CA -0.074 56.307 56.400 -0.031 0.000 2.060 298 E CB 0.109 29.796 29.700 -0.022 0.000 1.156 298 E HN 0.710 nan 8.360 nan 0.000 0.333 299 E N 0.000 120.178 120.200 -0.037 0.000 2.725 299 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 299 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 299 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440