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 1ydn_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEHVEIVEXA ARDGLQNEKR FVPTADKIAL INRLSDCGYA RIEATSFVSP DATA SEQUENCE KWVPQLADSR EVXAGIRRAD GVRYSVLVPN XKGYEAAAAA HADEIAVFIS DATA SEQUENCE ASEGFSKANI NCTIAESIER LSPVIGAAIN DGLAIRGYVS CVVECPYDGP DATA SEQUENCE VTPQAVASVT EQLFSLGCHE VSLGDTIGRG TPDTVAAXLD AVLAIAPAHS DATA SEQUENCE LAGHYHDTGG RALDNIRVSL EKGLRVFDAS VGGLGGCPFA PGAKGNVDTV DATA SEQUENCE AVVEXLHEXG FETGLDLDRL RSAGLFTQAL RQD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.441 177.584 -0.239 0.000 1.274 2 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 2 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 3 E N 0.759 120.866 120.200 -0.156 0.000 2.338 3 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 3 E C -0.488 176.192 176.600 0.134 0.000 1.029 3 E CA -0.244 56.123 56.400 -0.056 0.000 0.872 3 E CB 0.295 30.138 29.700 0.238 0.000 1.015 3 E HN 0.671 nan 8.360 nan 0.000 0.417 4 H N 1.703 120.901 119.070 0.213 0.000 2.502 4 H HA 0.519 5.075 4.556 -0.000 0.000 0.327 4 H C -0.720 174.684 175.328 0.126 0.000 1.099 4 H CA -1.083 55.065 56.048 0.166 0.000 1.323 4 H CB 0.950 30.764 29.762 0.087 0.000 1.450 4 H HN 0.114 nan 8.280 nan 0.000 0.502 5 V N 2.494 122.548 119.914 0.234 0.000 2.577 5 V HA 0.244 4.364 4.120 -0.000 0.000 0.303 5 V C -0.075 176.090 176.094 0.117 0.000 1.042 5 V CA -0.763 61.597 62.300 0.101 0.000 0.872 5 V CB 1.702 33.503 31.823 -0.036 0.000 0.998 5 V HN 0.759 nan 8.190 nan 0.000 0.423 6 E N 3.116 123.362 120.200 0.078 0.000 2.222 6 E HA 0.695 5.045 4.350 -0.000 0.000 0.272 6 E C -1.064 175.601 176.600 0.109 0.000 0.982 6 E CA -0.416 56.033 56.400 0.082 0.000 0.842 6 E CB 2.081 31.807 29.700 0.042 0.000 1.144 6 E HN 0.674 nan 8.360 nan 0.000 0.397 7 I N 2.399 123.058 120.570 0.148 0.000 2.582 7 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 7 I C -1.492 174.737 176.117 0.188 0.000 1.066 7 I CA -1.027 60.381 61.300 0.180 0.000 1.053 7 I CB 1.603 39.733 38.000 0.217 0.000 1.241 7 I HN 0.261 nan 8.210 nan 0.000 0.421 8 V N 6.447 126.420 119.914 0.098 0.000 2.370 8 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 8 V C 0.219 176.283 176.094 -0.049 0.000 1.023 8 V CA -0.473 61.843 62.300 0.027 0.000 0.857 8 V CB 1.167 33.006 31.823 0.026 0.000 0.985 8 V HN 0.757 nan 8.190 nan 0.000 0.443 12 A N -0.107 122.684 122.820 -0.047 0.000 1.933 12 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 12 A C 2.161 179.712 177.584 -0.055 0.000 1.175 12 A CA 2.126 54.137 52.037 -0.043 0.000 0.628 12 A CB -0.335 18.645 19.000 -0.033 0.000 0.814 12 A HN 0.383 nan 8.150 nan 0.000 0.444 13 R N -1.109 119.360 120.500 -0.051 0.000 2.013 13 R HA 0.005 4.345 4.340 -0.000 0.000 0.198 13 R C 1.659 177.917 176.300 -0.071 0.000 1.407 13 R CA 1.020 57.081 56.100 -0.064 0.000 1.140 13 R CB -0.846 29.422 30.300 -0.053 0.000 1.011 13 R HN 0.362 nan 8.270 nan 0.000 0.472 14 D N 0.035 120.397 120.400 -0.064 0.000 2.158 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 14 D C 1.553 177.824 176.300 -0.050 0.000 0.995 14 D CA 1.660 55.622 54.000 -0.063 0.000 0.846 14 D CB -0.320 40.474 40.800 -0.010 0.000 0.941 14 D HN 0.476 nan 8.370 nan 0.000 0.456 15 G N 0.190 108.961 108.800 -0.049 0.000 2.424 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 15 G C 1.602 176.471 174.900 -0.052 0.000 1.202 15 G CA 0.387 45.456 45.100 -0.051 0.000 0.793 15 G HN 0.263 nan 8.290 nan 0.000 0.534 16 L N 0.593 121.782 121.223 -0.057 0.000 2.131 16 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 16 L C 2.848 179.684 176.870 -0.057 0.000 1.092 16 L CA 1.668 56.469 54.840 -0.066 0.000 0.759 16 L CB -0.707 41.300 42.059 -0.087 0.000 0.903 16 L HN 0.359 nan 8.230 nan 0.000 0.435 17 Q N -0.471 119.295 119.800 -0.057 0.000 2.124 17 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 17 Q C 0.590 176.565 176.000 -0.041 0.000 0.977 17 Q CA 1.126 56.900 55.803 -0.049 0.000 0.850 17 Q CB 0.114 28.810 28.738 -0.069 0.000 0.901 17 Q HN 0.484 nan 8.270 nan 0.000 0.429 18 N N 1.604 120.278 118.700 -0.043 0.000 2.802 18 N HA 0.073 4.813 4.740 -0.000 0.000 0.288 18 N C -1.222 174.264 175.510 -0.039 0.000 1.268 18 N CA 0.246 53.273 53.050 -0.039 0.000 1.035 18 N CB 0.719 39.187 38.487 -0.031 0.000 1.353 18 N HN 0.139 nan 8.380 nan 0.000 0.522 19 E N 0.022 120.201 120.200 -0.035 0.000 2.278 19 E HA 0.201 4.551 4.350 -0.000 0.000 0.272 19 E C -0.565 176.024 176.600 -0.018 0.000 0.890 19 E CA -0.510 55.871 56.400 -0.031 0.000 0.770 19 E CB 1.134 30.812 29.700 -0.037 0.000 1.212 19 E HN -0.051 nan 8.360 nan 0.000 0.415 20 K N 3.858 124.248 120.400 -0.016 0.000 3.277 20 K HA 0.120 4.440 4.320 -0.000 0.000 0.291 20 K C 0.136 176.745 176.600 0.015 0.000 0.994 20 K CA 0.103 56.387 56.287 -0.004 0.000 1.147 20 K CB -0.549 31.944 32.500 -0.013 0.000 1.185 20 K HN 0.348 nan 8.250 nan 0.000 0.422 21 R N -1.109 119.407 120.500 0.028 0.000 2.692 21 R HA 0.308 4.648 4.340 -0.000 0.000 0.269 21 R C -1.678 174.681 176.300 0.099 0.000 1.030 21 R CA -0.951 55.185 56.100 0.059 0.000 0.882 21 R CB 0.564 30.881 30.300 0.027 0.000 1.250 21 R HN -0.032 nan 8.270 nan 0.000 0.465 22 F N 2.394 122.335 119.950 -0.016 0.000 2.385 22 F HA 0.465 4.992 4.527 -0.000 0.000 0.360 22 F C -0.734 175.058 175.800 -0.013 0.000 1.122 22 F CA -0.662 57.330 58.000 -0.013 0.000 1.090 22 F CB 1.473 40.468 39.000 -0.008 0.000 1.150 22 F HN 0.277 nan 8.300 nan 0.000 0.472 23 V N 8.350 127.930 119.914 -0.557 0.000 2.488 23 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 23 V C -1.960 173.766 176.094 -0.612 0.000 1.046 23 V CA -1.794 60.258 62.300 -0.412 0.000 0.986 23 V CB 0.672 32.321 31.823 -0.291 0.000 0.989 23 V HN 0.676 nan 8.190 nan 0.000 0.475 24 P HA 0.025 nan 4.420 nan 0.000 0.265 24 P C 1.123 178.358 177.300 -0.110 0.000 1.187 24 P CA 0.436 63.507 63.100 -0.049 0.000 0.766 24 P CB 0.404 32.121 31.700 0.029 0.000 0.820 25 T N 2.195 116.745 114.554 -0.006 0.000 2.699 25 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 25 T C 1.769 176.467 174.700 -0.004 0.000 1.036 25 T CA 2.078 64.172 62.100 -0.009 0.000 1.147 25 T CB -0.658 68.253 68.868 0.072 0.000 0.862 25 T HN 0.479 nan 8.240 nan 0.000 0.446 26 A N 1.879 124.713 122.820 0.024 0.000 1.940 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 26 A C 2.108 179.720 177.584 0.048 0.000 1.176 26 A CA 1.806 53.862 52.037 0.033 0.000 0.631 26 A CB -0.572 18.453 19.000 0.042 0.000 0.814 26 A HN 0.374 nan 8.150 nan 0.000 0.446 27 D N -0.332 120.095 120.400 0.045 0.000 2.149 27 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 27 D C 1.922 178.288 176.300 0.110 0.000 0.972 27 D CA 1.111 55.174 54.000 0.105 0.000 0.835 27 D CB -0.232 40.585 40.800 0.029 0.000 0.966 27 D HN 0.487 nan 8.370 nan 0.000 0.476 28 K N 0.424 120.826 120.400 0.003 0.000 2.057 28 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 28 K C 2.309 178.908 176.600 -0.003 0.000 1.049 28 K CA 0.651 56.926 56.287 -0.019 0.000 0.931 28 K CB -0.049 32.397 32.500 -0.089 0.000 0.714 28 K HN 0.175 nan 8.250 nan 0.000 0.440 29 I N 1.063 121.628 120.570 -0.009 0.000 2.226 29 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 29 I C 2.533 178.629 176.117 -0.034 0.000 1.100 29 I CA 1.097 62.383 61.300 -0.024 0.000 1.374 29 I CB -0.427 37.562 38.000 -0.019 0.000 1.057 29 I HN 0.144 nan 8.210 nan 0.000 0.413 30 A N 0.684 123.496 122.820 -0.012 0.000 1.930 30 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 30 A C 2.372 179.791 177.584 -0.274 0.000 1.175 30 A CA 1.255 53.234 52.037 -0.097 0.000 0.627 30 A CB -0.738 18.275 19.000 0.022 0.000 0.815 30 A HN 0.452 nan 8.150 nan 0.000 0.443 31 L N -0.547 120.599 121.223 -0.129 0.000 2.093 31 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 31 L C 2.293 179.107 176.870 -0.094 0.000 1.085 31 L CA 1.341 56.099 54.840 -0.136 0.000 0.755 31 L CB -0.191 41.955 42.059 0.145 0.000 0.904 31 L HN 0.418 nan 8.230 nan 0.000 0.435 32 I N -0.278 120.266 120.570 -0.044 0.000 2.353 32 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 32 I C 1.949 178.075 176.117 0.017 0.000 1.119 32 I CA 1.437 62.738 61.300 0.002 0.000 1.417 32 I CB -0.435 37.570 38.000 0.008 0.000 1.078 32 I HN 0.368 nan 8.210 nan 0.000 0.421 33 N N 0.610 119.288 118.700 -0.037 0.000 2.166 33 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 33 N C 1.946 177.436 175.510 -0.034 0.000 1.019 33 N CA 0.914 53.947 53.050 -0.029 0.000 0.856 33 N CB -0.017 38.432 38.487 -0.064 0.000 0.993 33 N HN 0.299 nan 8.380 nan 0.000 0.426 34 R N 0.788 121.225 120.500 -0.106 0.000 2.062 34 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 34 R C 2.217 178.525 176.300 0.015 0.000 1.128 34 R CA 0.808 56.850 56.100 -0.095 0.000 0.960 34 R CB -0.349 29.819 30.300 -0.221 0.000 0.855 34 R HN 0.190 nan 8.270 nan 0.000 0.432 35 L N 0.370 121.626 121.223 0.054 0.000 2.079 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 35 L C 2.212 179.240 176.870 0.264 0.000 1.081 35 L CA 1.181 56.139 54.840 0.198 0.000 0.752 35 L CB -0.514 41.606 42.059 0.102 0.000 0.896 35 L HN 0.165 nan 8.230 nan 0.000 0.433 36 S N -0.537 115.272 115.700 0.181 0.000 2.442 36 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 36 S C 1.105 175.783 174.600 0.130 0.000 1.007 36 S CA 1.145 59.459 58.200 0.191 0.000 0.965 36 S CB -0.223 63.118 63.200 0.236 0.000 0.773 36 S HN 0.434 nan 8.310 nan 0.000 0.504 37 D N -0.251 120.202 120.400 0.088 0.000 2.342 37 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 37 D C 0.886 177.197 176.300 0.018 0.000 1.101 37 D CA 0.038 54.064 54.000 0.044 0.000 0.837 37 D CB -0.073 40.740 40.800 0.020 0.000 0.938 37 D HN 0.337 nan 8.370 nan 0.000 0.508 38 C N -0.609 118.706 119.300 0.025 0.000 2.533 38 C HA 0.364 4.824 4.460 -0.000 0.000 0.272 38 C C 1.915 176.783 174.990 -0.203 0.000 1.371 38 C CA 0.670 59.630 59.018 -0.097 0.000 1.758 38 C CB -0.315 27.344 27.740 -0.136 0.000 1.972 38 C HN 0.558 nan 8.230 nan 0.000 0.522 39 G N -1.347 107.373 108.800 -0.134 0.000 2.183 39 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.168 39 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.168 39 G C -0.165 174.672 174.900 -0.106 0.000 1.008 39 G CA -0.494 44.535 45.100 -0.118 0.000 0.677 39 G HN 0.420 nan 8.290 nan 0.000 0.498 40 Y N 0.310 120.604 120.300 -0.010 0.000 2.457 40 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 40 Y C 1.686 177.554 175.900 -0.053 0.000 1.240 40 Y CA 0.760 58.845 58.100 -0.025 0.000 1.437 40 Y CB 1.016 39.453 38.460 -0.038 0.000 1.328 40 Y HN 0.177 nan 8.280 nan 0.000 0.588 41 A N 2.869 125.764 122.820 0.125 0.000 2.014 41 A HA 0.215 4.535 4.320 -0.000 0.000 0.210 41 A C 0.659 178.228 177.584 -0.025 0.000 1.188 41 A CA 0.339 52.394 52.037 0.029 0.000 0.731 41 A CB 0.200 19.216 19.000 0.025 0.000 0.858 41 A HN 0.688 nan 8.150 nan 0.000 0.464 42 R N -0.748 119.751 120.500 -0.001 0.000 2.686 42 R HA 0.745 5.085 4.340 -0.000 0.000 0.286 42 R C -1.721 174.503 176.300 -0.126 0.000 0.969 42 R CA -0.379 55.679 56.100 -0.070 0.000 0.898 42 R CB 1.831 32.123 30.300 -0.012 0.000 1.183 42 R HN 0.212 nan 8.270 nan 0.000 0.456 43 I N 1.047 121.510 120.570 -0.179 0.000 2.607 43 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 43 I C -0.508 175.590 176.117 -0.033 0.000 1.129 43 I CA -0.574 60.623 61.300 -0.172 0.000 1.042 43 I CB 2.806 40.693 38.000 -0.188 0.000 1.242 43 I HN 0.530 nan 8.210 nan 0.000 0.421 44 E N 4.479 124.673 120.200 -0.010 0.000 1.963 44 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 44 E C 0.752 177.378 176.600 0.043 0.000 1.061 44 E CA -0.097 56.335 56.400 0.054 0.000 0.847 44 E CB 1.227 30.975 29.700 0.081 0.000 1.083 44 E HN 0.784 nan 8.360 nan 0.000 0.402 45 A N 3.591 126.465 122.820 0.088 0.000 1.933 45 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 45 A C 1.244 178.810 177.584 -0.030 0.000 1.175 45 A CA 1.597 53.670 52.037 0.059 0.000 0.628 45 A CB 0.169 19.232 19.000 0.105 0.000 0.814 45 A HN 0.600 nan 8.150 nan 0.000 0.444 46 T N -3.422 111.093 114.554 -0.066 0.000 2.661 46 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 46 T C -1.624 172.965 174.700 -0.184 0.000 1.658 46 T CA 0.324 62.329 62.100 -0.158 0.000 0.974 46 T CB 0.819 69.525 68.868 -0.270 0.000 1.857 46 T HN 0.487 nan 8.240 nan 0.000 0.475 47 S N -0.199 115.343 115.700 -0.263 0.000 2.547 47 S HA 0.713 5.183 4.470 -0.000 0.000 0.281 47 S C -1.512 172.917 174.600 -0.285 0.000 1.118 47 S CA -0.481 57.610 58.200 -0.183 0.000 0.947 47 S CB 0.766 63.914 63.200 -0.086 0.000 1.053 47 S HN 0.475 nan 8.310 nan 0.000 0.482 48 F N 3.519 123.514 119.950 0.074 0.000 2.899 48 F HA 0.373 4.900 4.527 0.000 0.000 0.308 48 F C 0.354 176.204 175.800 0.083 0.000 1.221 48 F CA -0.312 57.728 58.000 0.067 0.000 1.265 48 F CB 0.811 39.845 39.000 0.057 0.000 1.253 48 F HN 0.348 nan 8.300 nan 0.000 0.534 49 V N 0.057 120.080 119.914 0.183 0.000 2.732 49 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 49 V C 0.458 176.634 176.094 0.136 0.000 1.053 49 V CA -0.715 61.694 62.300 0.182 0.000 0.957 49 V CB 1.911 33.844 31.823 0.185 0.000 1.018 49 V HN 0.284 nan 8.190 nan 0.000 0.452 50 S N 5.711 121.467 115.700 0.093 0.000 3.116 50 S HA 0.024 4.494 4.470 -0.000 0.000 0.367 50 S C -1.516 173.128 174.600 0.073 0.000 1.202 50 S CA 0.384 58.591 58.200 0.011 0.000 1.018 50 S CB 0.351 63.439 63.200 -0.187 0.000 0.726 50 S HN 0.773 nan 8.310 nan 0.000 0.506 51 P HA -0.033 nan 4.420 nan 0.000 0.225 51 P C 1.089 178.434 177.300 0.076 0.000 1.148 51 P CA 0.754 63.894 63.100 0.066 0.000 0.779 51 P CB 0.181 31.906 31.700 0.042 0.000 0.780 52 K N -2.210 118.227 120.400 0.062 0.000 2.243 52 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 52 K C 1.464 178.223 176.600 0.266 0.000 1.051 52 K CA 0.855 57.202 56.287 0.100 0.000 0.970 52 K CB -0.471 32.047 32.500 0.030 0.000 0.755 52 K HN 0.266 nan 8.250 nan 0.000 0.465 53 W N 0.359 121.669 121.300 0.017 0.000 2.863 53 W HA 0.129 4.789 4.660 -0.000 0.000 0.258 53 W C 0.447 176.969 176.519 0.005 0.000 1.298 53 W CA -0.200 57.152 57.345 0.012 0.000 1.451 53 W CB 0.345 29.820 29.460 0.024 0.000 1.107 53 W HN -0.314 nan 8.180 nan 0.000 0.641 54 V N 3.212 123.259 119.914 0.222 0.000 2.944 54 V HA 0.198 4.318 4.120 -0.000 0.000 0.259 54 V C -1.668 174.493 176.094 0.113 0.000 0.849 54 V CA -1.177 61.197 62.300 0.124 0.000 0.976 54 V CB 1.415 33.291 31.823 0.089 0.000 0.997 54 V HN -0.247 nan 8.190 nan 0.000 0.498 55 P HA -0.137 nan 4.420 nan 0.000 0.226 55 P C 1.087 178.522 177.300 0.226 0.000 1.153 55 P CA 1.035 64.207 63.100 0.119 0.000 0.777 55 P CB 0.503 32.246 31.700 0.072 0.000 0.794 56 Q N -0.002 119.914 119.800 0.193 0.000 2.181 56 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 56 Q C 1.705 177.782 176.000 0.129 0.000 0.980 56 Q CA 1.228 57.150 55.803 0.198 0.000 0.862 56 Q CB -0.631 28.141 28.738 0.056 0.000 0.905 56 Q HN 0.342 nan 8.270 nan 0.000 0.429 57 L N -1.117 120.166 121.223 0.100 0.000 3.066 57 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 57 L C 1.284 178.195 176.870 0.068 0.000 1.232 57 L CA -0.153 54.707 54.840 0.032 0.000 1.031 57 L CB 0.093 42.124 42.059 -0.045 0.000 1.379 57 L HN 0.054 nan 8.230 nan 0.000 0.563 58 A N 0.713 123.633 122.820 0.167 0.000 2.076 58 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 58 A C 1.497 179.157 177.584 0.127 0.000 1.160 58 A CA 1.742 53.857 52.037 0.130 0.000 0.653 58 A CB -0.379 18.684 19.000 0.105 0.000 0.801 58 A HN 0.597 nan 8.150 nan 0.000 0.455 59 D N -0.302 120.200 120.400 0.170 0.000 2.434 59 D HA 0.026 4.666 4.640 -0.000 0.000 0.232 59 D C 1.332 177.651 176.300 0.032 0.000 1.166 59 D CA 0.677 54.755 54.000 0.130 0.000 0.830 59 D CB -0.808 40.114 40.800 0.203 0.000 0.960 59 D HN 0.396 nan 8.370 nan 0.000 0.497 60 S N 0.195 115.868 115.700 -0.044 0.000 2.400 60 S HA -0.288 4.181 4.470 -0.000 0.000 0.232 60 S C 1.978 176.516 174.600 -0.104 0.000 1.025 60 S CA 0.712 58.774 58.200 -0.230 0.000 0.993 60 S CB -0.363 62.465 63.200 -0.619 0.000 0.808 60 S HN 0.304 nan 8.310 nan 0.000 0.478 61 R N 1.407 121.980 120.500 0.121 0.000 2.066 61 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 61 R C 2.342 178.716 176.300 0.124 0.000 1.131 61 R CA 1.596 57.841 56.100 0.242 0.000 0.955 61 R CB -0.169 30.273 30.300 0.236 0.000 0.851 61 R HN 0.548 nan 8.270 nan 0.000 0.432 62 E N 0.429 120.677 120.200 0.081 0.000 2.072 62 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 62 E C 1.381 177.999 176.600 0.030 0.000 0.985 62 E CA 0.489 56.922 56.400 0.056 0.000 0.801 62 E CB -0.784 28.950 29.700 0.056 0.000 0.750 62 E HN 0.113 nan 8.360 nan 0.000 0.452 66 G N 0.086 108.874 108.800 -0.019 0.000 2.603 66 G HA2 0.305 4.265 3.960 -0.000 0.000 0.214 66 G HA3 0.305 4.265 3.960 -0.000 0.000 0.214 66 G C 0.714 175.579 174.900 -0.058 0.000 1.140 66 G CA 0.578 45.661 45.100 -0.029 0.000 0.800 66 G HN 0.311 nan 8.290 nan 0.000 0.533 67 I N 1.402 121.915 120.570 -0.095 0.000 2.892 67 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 67 I C 0.661 176.676 176.117 -0.170 0.000 1.205 67 I CA -0.377 60.831 61.300 -0.154 0.000 1.409 67 I CB 0.730 38.573 38.000 -0.262 0.000 1.367 67 I HN 0.297 nan 8.210 nan 0.000 0.597 68 R N 5.128 125.535 120.500 -0.155 0.000 2.474 68 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 68 R C -0.728 175.483 176.300 -0.149 0.000 0.980 68 R CA -0.670 55.364 56.100 -0.111 0.000 0.934 68 R CB 0.821 31.094 30.300 -0.046 0.000 1.101 68 R HN 0.287 nan 8.270 nan 0.000 0.469 69 R N 2.974 123.419 120.500 -0.091 0.000 2.235 69 R HA 0.210 4.550 4.340 -0.000 0.000 0.338 69 R C 0.396 176.785 176.300 0.148 0.000 1.087 69 R CA -0.001 56.117 56.100 0.030 0.000 0.948 69 R CB 1.032 31.352 30.300 0.033 0.000 1.099 69 R HN 0.956 nan 8.270 nan 0.000 0.483 70 A N 1.981 124.956 122.820 0.258 0.000 2.186 70 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 70 A C 1.220 178.875 177.584 0.119 0.000 1.159 70 A CA 1.362 53.496 52.037 0.161 0.000 0.680 70 A CB -0.296 18.801 19.000 0.161 0.000 0.787 70 A HN 0.867 nan 8.150 nan 0.000 0.467 71 D N -3.291 117.199 120.400 0.149 0.000 2.614 71 D HA -0.206 4.434 4.640 -0.000 0.000 0.182 71 D C 1.119 177.457 176.300 0.064 0.000 1.067 71 D CA 1.698 55.756 54.000 0.097 0.000 1.053 71 D CB -1.438 39.397 40.800 0.060 0.000 1.117 71 D HN 0.595 nan 8.370 nan 0.000 0.438 72 G N -0.260 108.572 108.800 0.053 0.000 3.159 72 G HA2 0.422 4.382 3.960 -0.000 0.000 0.232 72 G HA3 0.422 4.382 3.960 -0.000 0.000 0.232 72 G C 0.285 175.181 174.900 -0.006 0.000 1.116 72 G CA 0.484 45.598 45.100 0.023 0.000 0.767 72 G HN 0.257 nan 8.290 nan 0.000 0.547 73 V N 0.337 120.233 119.914 -0.030 0.000 2.604 73 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 73 V C -0.497 175.419 176.094 -0.296 0.000 1.043 73 V CA -1.147 61.041 62.300 -0.186 0.000 0.888 73 V CB 1.919 33.557 31.823 -0.308 0.000 0.995 73 V HN 0.139 nan 8.190 nan 0.000 0.429 74 R N 2.937 123.270 120.500 -0.279 0.000 2.221 74 R HA 0.502 4.842 4.340 -0.000 0.000 0.327 74 R C -1.472 174.649 176.300 -0.300 0.000 1.033 74 R CA -0.195 55.798 56.100 -0.178 0.000 0.887 74 R CB 0.649 30.913 30.300 -0.061 0.000 1.057 74 R HN 0.618 nan 8.270 nan 0.000 0.455 75 Y N 1.445 121.775 120.300 0.051 0.000 2.385 75 Y HA 0.274 4.824 4.550 -0.000 0.000 0.341 75 Y C 0.530 176.472 175.900 0.070 0.000 0.965 75 Y CA -0.501 57.629 58.100 0.049 0.000 1.180 75 Y CB 1.266 39.754 38.460 0.047 0.000 1.139 75 Y HN 0.579 nan 8.280 nan 0.000 0.502 76 S N 2.237 118.038 115.700 0.168 0.000 2.681 76 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 76 S C -0.893 173.806 174.600 0.165 0.000 1.113 76 S CA -0.794 57.504 58.200 0.163 0.000 1.013 76 S CB 2.092 65.372 63.200 0.135 0.000 1.076 76 S HN 0.493 nan 8.310 nan 0.000 0.534 77 V N 1.342 121.368 119.914 0.186 0.000 2.925 77 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 77 V C -1.179 175.042 176.094 0.211 0.000 1.104 77 V CA -1.116 61.285 62.300 0.168 0.000 0.954 77 V CB 1.924 33.877 31.823 0.216 0.000 1.022 77 V HN 1.026 nan 8.190 nan 0.000 0.427 78 L N 6.176 127.501 121.223 0.170 0.000 2.380 78 L HA 0.636 4.975 4.340 -0.000 0.000 0.273 78 L C -0.638 176.398 176.870 0.276 0.000 1.138 78 L CA 0.592 55.561 54.840 0.215 0.000 0.832 78 L CB 1.395 43.508 42.059 0.091 0.000 1.124 78 L HN 0.525 nan 8.230 nan 0.000 0.454 79 V N 7.355 127.473 119.914 0.340 0.000 2.443 79 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 79 V C -1.685 174.633 176.094 0.373 0.000 1.021 79 V CA -0.665 61.843 62.300 0.346 0.000 0.848 79 V CB 1.604 33.620 31.823 0.323 0.000 0.998 79 V HN 0.788 nan 8.190 nan 0.000 0.424 80 P HA 0.047 nan 4.420 nan 0.000 0.226 80 P C -0.124 177.261 177.300 0.141 0.000 1.161 80 P CA 0.854 64.167 63.100 0.355 0.000 0.804 80 P CB 0.592 32.539 31.700 0.412 0.000 0.829 84 G N 0.542 109.383 108.800 0.069 0.000 2.408 84 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 84 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 84 G C 1.354 176.277 174.900 0.039 0.000 1.150 84 G CA 1.210 46.367 45.100 0.095 0.000 0.776 84 G HN 0.229 nan 8.290 nan 0.000 0.542 85 Y N 1.588 121.886 120.300 -0.004 0.000 2.181 85 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 85 Y C 2.720 178.563 175.900 -0.095 0.000 1.146 85 Y CA 1.780 59.870 58.100 -0.018 0.000 1.164 85 Y CB 0.002 38.463 38.460 0.002 0.000 0.982 85 Y HN 0.160 nan 8.280 nan 0.000 0.515 86 E N 0.239 120.291 120.200 -0.246 0.000 2.051 86 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 86 E C 2.440 178.774 176.600 -0.443 0.000 0.991 86 E CA 1.224 57.423 56.400 -0.336 0.000 0.799 86 E CB -0.710 28.893 29.700 -0.163 0.000 0.748 86 E HN 0.553 nan 8.360 nan 0.000 0.449 87 A N 1.403 123.923 122.820 -0.499 0.000 1.933 87 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 87 A C 2.412 179.364 177.584 -1.053 0.000 1.175 87 A CA 2.093 53.643 52.037 -0.811 0.000 0.628 87 A CB -0.538 17.822 19.000 -1.067 0.000 0.814 87 A HN 0.271 nan 8.150 nan 0.000 0.444 88 A N -0.238 122.080 122.820 -0.838 0.000 1.933 88 A HA 0.191 4.511 4.320 -0.000 0.000 0.218 88 A C 2.465 179.855 177.584 -0.323 0.000 1.175 88 A CA 1.955 53.771 52.037 -0.369 0.000 0.628 88 A CB -0.894 18.095 19.000 -0.019 0.000 0.814 88 A HN 1.032 nan 8.150 nan 0.000 0.444 89 A N -0.305 122.204 122.820 -0.518 0.000 1.969 89 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 89 A C 2.425 179.761 177.584 -0.413 0.000 1.169 89 A CA 1.760 53.525 52.037 -0.454 0.000 0.635 89 A CB -0.794 17.855 19.000 -0.584 0.000 0.810 89 A HN 0.971 nan 8.150 nan 0.000 0.445 90 A N -0.273 122.294 122.820 -0.421 0.000 1.968 90 A HA 0.296 4.616 4.320 -0.000 0.000 0.217 90 A C 2.210 179.550 177.584 -0.407 0.000 1.169 90 A CA 1.523 53.321 52.037 -0.398 0.000 0.638 90 A CB -0.680 18.137 19.000 -0.305 0.000 0.812 90 A HN 1.032 nan 8.150 nan 0.000 0.446 91 A N -1.613 121.052 122.820 -0.258 0.000 2.259 91 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 91 A C 0.533 178.158 177.584 0.069 0.000 1.201 91 A CA 0.363 52.393 52.037 -0.011 0.000 0.824 91 A CB -0.685 18.455 19.000 0.232 0.000 0.838 91 A HN 0.597 nan 8.150 nan 0.000 0.485 92 H N -1.951 117.119 119.070 -0.001 0.000 2.756 92 H HA -0.187 4.369 4.556 -0.000 0.000 0.315 92 H C 0.592 175.956 175.328 0.060 0.000 1.210 92 H CA 0.539 56.598 56.048 0.017 0.000 1.150 92 H CB -2.021 27.750 29.762 0.016 0.000 1.463 92 H HN 0.744 nan 8.280 nan 0.000 0.427 93 A N 0.523 123.419 122.820 0.127 0.000 2.425 93 A HA 0.162 4.482 4.320 -0.000 0.000 0.249 93 A C 1.269 178.948 177.584 0.158 0.000 1.084 93 A CA 0.033 52.172 52.037 0.170 0.000 0.781 93 A CB 0.550 19.658 19.000 0.179 0.000 1.019 93 A HN 0.282 nan 8.150 nan 0.000 0.490 94 D N 0.774 121.280 120.400 0.178 0.000 2.162 94 D HA 0.040 4.680 4.640 -0.000 0.000 0.203 94 D C 0.405 176.775 176.300 0.116 0.000 0.967 94 D CA 1.337 55.422 54.000 0.141 0.000 0.840 94 D CB 0.382 41.265 40.800 0.140 0.000 0.972 94 D HN 0.777 nan 8.370 nan 0.000 0.482 95 E N -0.466 119.814 120.200 0.133 0.000 2.446 95 E HA 0.418 4.768 4.350 -0.000 0.000 0.276 95 E C -0.699 176.003 176.600 0.171 0.000 0.969 95 E CA -0.774 55.704 56.400 0.130 0.000 0.800 95 E CB 2.595 32.356 29.700 0.102 0.000 1.341 95 E HN -0.192 nan 8.360 nan 0.000 0.460 96 I N 0.551 121.230 120.570 0.182 0.000 2.846 96 I HA 0.730 4.900 4.170 -0.000 0.000 0.307 96 I C -0.610 175.615 176.117 0.181 0.000 1.053 96 I CA -0.884 60.543 61.300 0.212 0.000 1.050 96 I CB 1.552 39.697 38.000 0.241 0.000 1.239 96 I HN 0.622 nan 8.210 nan 0.000 0.439 97 A N 3.768 126.714 122.820 0.209 0.000 2.437 97 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 97 A C -0.827 176.929 177.584 0.287 0.000 1.038 97 A CA -0.510 51.649 52.037 0.204 0.000 0.708 97 A CB 1.535 20.698 19.000 0.272 0.000 1.251 97 A HN 0.566 nan 8.150 nan 0.000 0.409 98 V N -0.136 119.925 119.914 0.244 0.000 2.994 98 V HA 1.010 5.130 4.120 -0.000 0.000 0.318 98 V C -0.564 175.781 176.094 0.418 0.000 1.085 98 V CA -1.019 61.457 62.300 0.292 0.000 0.998 98 V CB 1.370 33.255 31.823 0.103 0.000 1.063 98 V HN 1.435 nan 8.190 nan 0.000 0.447 99 F N 1.859 121.898 119.950 0.148 0.000 2.588 99 F HA 0.943 5.470 4.527 0.000 0.000 0.310 99 F C -0.859 174.998 175.800 0.094 0.000 1.082 99 F CA -1.328 56.764 58.000 0.153 0.000 0.929 99 F CB 1.433 40.520 39.000 0.144 0.000 1.254 99 F HN 0.860 nan 8.300 nan 0.000 0.455 100 I N -0.664 119.985 120.570 0.131 0.000 3.263 100 I HA 0.812 4.982 4.170 -0.000 0.000 0.314 100 I C -1.430 174.755 176.117 0.113 0.000 1.269 100 I CA -0.946 60.368 61.300 0.023 0.000 0.942 100 I CB 2.027 40.005 38.000 -0.038 0.000 1.305 100 I HN 0.730 nan 8.210 nan 0.000 0.474 101 S N 0.650 116.409 115.700 0.099 0.000 2.568 101 S HA 0.794 5.264 4.470 -0.000 0.000 0.302 101 S C 0.466 175.089 174.600 0.039 0.000 1.082 101 S CA -0.014 58.245 58.200 0.099 0.000 1.009 101 S CB 1.889 65.238 63.200 0.248 0.000 1.069 101 S HN 0.941 nan 8.310 nan 0.000 0.500 102 A N 2.217 125.037 122.820 0.001 0.000 2.218 102 A HA 0.349 4.669 4.320 -0.000 0.000 0.209 102 A C 0.924 178.514 177.584 0.009 0.000 1.168 102 A CA 0.291 52.325 52.037 -0.006 0.000 0.804 102 A CB -0.249 18.735 19.000 -0.026 0.000 0.834 102 A HN 0.753 nan 8.150 nan 0.000 0.482 103 S N -0.222 115.499 115.700 0.035 0.000 2.456 103 S HA 0.321 4.791 4.470 -0.000 0.000 0.316 103 S C 0.631 175.284 174.600 0.088 0.000 1.089 103 S CA -0.560 57.678 58.200 0.064 0.000 1.101 103 S CB 0.734 63.988 63.200 0.089 0.000 0.995 103 S HN 0.309 nan 8.310 nan 0.000 0.468 104 E N 4.042 124.271 120.200 0.049 0.000 2.085 104 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 104 E C 1.980 178.580 176.600 0.000 0.000 0.994 104 E CA 1.585 57.999 56.400 0.023 0.000 0.801 104 E CB -0.664 29.041 29.700 0.009 0.000 0.743 104 E HN 0.896 nan 8.360 nan 0.000 0.453 105 G N 0.080 108.887 108.800 0.013 0.000 2.408 105 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 105 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 105 G C 1.461 176.215 174.900 -0.243 0.000 1.150 105 G CA 0.343 45.397 45.100 -0.076 0.000 0.776 105 G HN 0.249 nan 8.290 nan 0.000 0.542 106 F N 1.246 121.094 119.950 -0.170 0.000 2.293 106 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 106 F C 2.835 178.559 175.800 -0.127 0.000 1.089 106 F CA 1.335 59.242 58.000 -0.155 0.000 1.377 106 F CB -0.024 39.014 39.000 0.064 0.000 1.051 106 F HN 0.191 nan 8.300 nan 0.000 0.511 107 S N 0.925 116.662 115.700 0.063 0.000 2.345 107 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 107 S C 1.973 176.507 174.600 -0.111 0.000 1.031 107 S CA 1.570 59.778 58.200 0.015 0.000 0.996 107 S CB -0.567 62.655 63.200 0.037 0.000 0.882 107 S HN 0.548 nan 8.310 nan 0.000 0.445 108 K N 0.383 120.703 120.400 -0.133 0.000 2.611 108 K HA 0.270 4.590 4.320 -0.000 0.000 0.193 108 K C 1.077 177.537 176.600 -0.233 0.000 1.026 108 K CA 0.735 56.938 56.287 -0.140 0.000 1.063 108 K CB -0.002 32.436 32.500 -0.104 0.000 0.839 108 K HN 0.344 nan 8.250 nan 0.000 0.505 109 A N 0.573 123.167 122.820 -0.377 0.000 2.226 109 A HA 0.065 4.385 4.320 -0.000 0.000 0.207 109 A C 1.598 178.873 177.584 -0.515 0.000 1.293 109 A CA 0.162 51.903 52.037 -0.494 0.000 0.968 109 A CB 0.010 18.501 19.000 -0.849 0.000 1.044 109 A HN 0.398 nan 8.150 nan 0.000 0.493 110 N N -0.641 117.738 118.700 -0.535 0.000 2.545 110 N HA 0.106 4.846 4.740 -0.000 0.000 0.190 110 N C 0.933 176.294 175.510 -0.249 0.000 1.043 110 N CA 1.011 53.778 53.050 -0.473 0.000 0.879 110 N CB 0.102 38.263 38.487 -0.544 0.000 1.210 110 N HN 0.205 nan 8.380 nan 0.000 0.437 111 I N 0.196 120.716 120.570 -0.084 0.000 3.941 111 I HA 0.239 4.409 4.170 -0.000 0.000 0.321 111 I C 0.069 176.246 176.117 0.100 0.000 1.284 111 I CA 0.060 61.409 61.300 0.082 0.000 1.226 111 I CB -0.457 37.563 38.000 0.034 0.000 1.045 111 I HN 0.155 nan 8.210 nan 0.000 0.420 112 N N 1.319 120.010 118.700 -0.015 0.000 2.746 112 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 112 N C -0.694 174.832 175.510 0.027 0.000 1.055 112 N CA 0.784 53.845 53.050 0.019 0.000 0.699 112 N CB -1.149 37.430 38.487 0.152 0.000 0.919 112 N HN 0.629 nan 8.380 nan 0.000 0.548 113 C N -2.609 116.685 119.300 -0.010 0.000 3.176 113 C HA 0.759 5.219 4.460 -0.000 0.000 0.343 113 C C 0.750 175.726 174.990 -0.024 0.000 1.332 113 C CA -0.397 58.615 59.018 -0.010 0.000 1.200 113 C CB 0.642 28.382 27.740 -0.001 0.000 1.440 113 C HN 0.703 nan 8.230 nan 0.000 0.458 114 T N -0.470 114.071 114.554 -0.020 0.000 2.766 114 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 114 T C 1.211 175.900 174.700 -0.018 0.000 1.024 114 T CA -0.105 61.983 62.100 -0.019 0.000 1.018 114 T CB 0.354 69.213 68.868 -0.015 0.000 1.002 114 T HN 0.688 nan 8.240 nan 0.000 0.532 115 I N 1.171 121.735 120.570 -0.011 0.000 2.179 115 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 115 I C 3.040 179.144 176.117 -0.022 0.000 1.088 115 I CA 1.720 63.013 61.300 -0.012 0.000 1.357 115 I CB -0.922 37.076 38.000 -0.003 0.000 1.051 115 I HN 0.881 nan 8.210 nan 0.000 0.409 116 A N 0.365 123.174 122.820 -0.018 0.000 1.933 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 116 A C 2.189 179.758 177.584 -0.024 0.000 1.175 116 A CA 1.755 53.781 52.037 -0.019 0.000 0.628 116 A CB -0.571 18.421 19.000 -0.014 0.000 0.814 116 A HN 0.467 nan 8.150 nan 0.000 0.444 117 E N 0.086 120.272 120.200 -0.024 0.000 2.152 117 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 117 E C 2.315 178.893 176.600 -0.037 0.000 0.983 117 E CA 1.240 57.625 56.400 -0.026 0.000 0.818 117 E CB -0.135 29.553 29.700 -0.020 0.000 0.758 117 E HN 0.812 nan 8.360 nan 0.000 0.467 118 S N 0.505 116.176 115.700 -0.048 0.000 2.428 118 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 118 S C 1.974 176.525 174.600 -0.082 0.000 1.014 118 S CA 0.500 58.653 58.200 -0.078 0.000 0.957 118 S CB -0.241 62.900 63.200 -0.098 0.000 0.784 118 S HN 0.157 nan 8.310 nan 0.000 0.499 119 I N 1.519 122.053 120.570 -0.060 0.000 2.406 119 I HA -0.061 4.109 4.170 -0.000 0.000 0.249 119 I C 2.804 178.892 176.117 -0.047 0.000 1.122 119 I CA 1.136 62.402 61.300 -0.056 0.000 1.431 119 I CB -0.259 37.715 38.000 -0.043 0.000 1.087 119 I HN 0.326 nan 8.210 nan 0.000 0.424 120 E N 0.670 120.847 120.200 -0.039 0.000 2.051 120 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 120 E C 2.292 178.871 176.600 -0.036 0.000 0.991 120 E CA 0.996 57.376 56.400 -0.032 0.000 0.799 120 E CB -0.127 29.558 29.700 -0.026 0.000 0.748 120 E HN 0.284 nan 8.360 nan 0.000 0.449 121 R N 0.624 121.100 120.500 -0.039 0.000 2.120 121 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 121 R C 1.989 178.261 176.300 -0.045 0.000 1.123 121 R CA 0.910 56.987 56.100 -0.039 0.000 0.975 121 R CB -0.079 30.197 30.300 -0.040 0.000 0.866 121 R HN 0.125 nan 8.270 nan 0.000 0.446 122 L N 0.701 121.889 121.223 -0.058 0.000 2.395 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.218 122 L C 2.302 179.138 176.870 -0.058 0.000 1.130 122 L CA 1.192 55.994 54.840 -0.063 0.000 0.826 122 L CB -0.350 41.661 42.059 -0.080 0.000 0.941 122 L HN 0.132 nan 8.230 nan 0.000 0.451 123 S N 0.295 115.965 115.700 -0.050 0.000 2.370 123 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 123 S C -0.219 174.349 174.600 -0.053 0.000 1.033 123 S CA 1.811 59.984 58.200 -0.046 0.000 1.011 123 S CB -0.848 62.331 63.200 -0.035 0.000 0.852 123 S HN 0.362 nan 8.310 nan 0.000 0.457 124 P HA 0.020 nan 4.420 nan 0.000 0.218 124 P C 1.833 179.072 177.300 -0.101 0.000 1.152 124 P CA 1.466 64.530 63.100 -0.061 0.000 0.826 124 P CB -0.470 31.206 31.700 -0.041 0.000 0.790 125 V N -1.795 118.057 119.914 -0.104 0.000 2.358 125 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 125 V C 2.501 178.432 176.094 -0.271 0.000 1.047 125 V CA 1.477 63.671 62.300 -0.176 0.000 1.035 125 V CB -1.793 29.982 31.823 -0.080 0.000 0.658 125 V HN -0.081 nan 8.190 nan 0.000 0.452 126 I N 1.687 122.161 120.570 -0.159 0.000 2.394 126 I HA -0.036 4.134 4.170 -0.000 0.000 0.251 126 I C 2.718 178.749 176.117 -0.142 0.000 1.136 126 I CA 1.476 62.696 61.300 -0.134 0.000 1.425 126 I CB -0.948 37.010 38.000 -0.070 0.000 1.079 126 I HN 0.462 nan 8.210 nan 0.000 0.425 127 G N 0.583 109.306 108.800 -0.129 0.000 2.394 127 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 127 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 127 G C 1.894 176.713 174.900 -0.135 0.000 1.165 127 G CA 0.724 45.764 45.100 -0.100 0.000 0.784 127 G HN 0.460 nan 8.290 nan 0.000 0.535 128 A N 1.232 123.919 122.820 -0.221 0.000 1.902 128 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 128 A C 2.804 180.194 177.584 -0.323 0.000 1.181 128 A CA 2.281 54.166 52.037 -0.253 0.000 0.623 128 A CB -0.779 18.019 19.000 -0.336 0.000 0.818 128 A HN 0.737 nan 8.150 nan 0.000 0.443 129 A N 0.047 122.541 122.820 -0.543 0.000 1.877 129 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 129 A C 2.114 179.667 177.584 -0.052 0.000 1.186 129 A CA 1.526 53.387 52.037 -0.293 0.000 0.620 129 A CB -0.645 18.208 19.000 -0.246 0.000 0.822 129 A HN 0.490 nan 8.150 nan 0.000 0.443 130 I N 0.052 120.583 120.570 -0.065 0.000 2.264 130 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 130 I C 2.422 178.539 176.117 -0.000 0.000 1.111 130 I CA 1.725 63.016 61.300 -0.015 0.000 1.382 130 I CB -0.473 37.517 38.000 -0.016 0.000 1.060 130 I HN 0.498 nan 8.210 nan 0.000 0.418 131 N N 1.273 119.967 118.700 -0.010 0.000 2.120 131 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 131 N C 1.229 176.763 175.510 0.039 0.000 1.024 131 N CA 1.628 54.685 53.050 0.011 0.000 0.852 131 N CB -0.099 38.392 38.487 0.007 0.000 1.003 131 N HN 0.157 nan 8.380 nan 0.000 0.424 132 D N -0.859 119.585 120.400 0.072 0.000 2.352 132 D HA 0.160 4.800 4.640 -0.000 0.000 0.232 132 D C 0.907 177.255 176.300 0.081 0.000 1.055 132 D CA 0.839 54.899 54.000 0.101 0.000 0.891 132 D CB -0.474 40.441 40.800 0.191 0.000 0.897 132 D HN 0.462 nan 8.370 nan 0.000 0.529 133 G N 0.365 109.199 108.800 0.057 0.000 2.153 133 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 133 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 133 G C -0.017 174.912 174.900 0.049 0.000 0.994 133 G CA -0.112 45.014 45.100 0.043 0.000 0.698 133 G HN 0.243 nan 8.290 nan 0.000 0.521 134 L N 0.798 122.067 121.223 0.077 0.000 2.334 134 L HA 0.754 5.094 4.340 -0.000 0.000 0.277 134 L C 0.971 177.876 176.870 0.059 0.000 1.075 134 L CA 0.093 54.987 54.840 0.090 0.000 0.804 134 L CB 1.362 43.525 42.059 0.174 0.000 1.174 134 L HN 0.447 nan 8.230 nan 0.000 0.438 135 A N 3.661 126.497 122.820 0.027 0.000 2.401 135 A HA 0.568 4.888 4.320 -0.000 0.000 0.259 135 A C -0.495 177.160 177.584 0.118 0.000 1.103 135 A CA -0.118 51.910 52.037 -0.015 0.000 0.789 135 A CB 0.111 18.985 19.000 -0.210 0.000 1.035 135 A HN 0.603 nan 8.150 nan 0.000 0.491 136 I N 2.009 122.711 120.570 0.220 0.000 2.466 136 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 136 I C -0.059 176.166 176.117 0.180 0.000 1.026 136 I CA -0.665 60.745 61.300 0.184 0.000 1.078 136 I CB 1.652 39.706 38.000 0.089 0.000 1.249 136 I HN 0.806 nan 8.210 nan 0.000 0.429 137 R N 5.671 126.197 120.500 0.045 0.000 2.664 137 R HA 0.922 5.262 4.340 -0.000 0.000 0.286 137 R C -0.674 175.503 176.300 -0.205 0.000 0.967 137 R CA -0.858 55.134 56.100 -0.180 0.000 0.933 137 R CB 1.633 31.788 30.300 -0.241 0.000 1.146 137 R HN 0.763 nan 8.270 nan 0.000 0.468 138 G N 1.742 110.357 108.800 -0.308 0.000 2.416 138 G HA2 0.466 4.426 3.960 -0.000 0.000 0.329 138 G HA3 0.466 4.426 3.960 -0.000 0.000 0.329 138 G C -1.672 173.050 174.900 -0.298 0.000 1.173 138 G CA -0.622 44.340 45.100 -0.231 0.000 0.929 138 G HN 0.446 nan 8.290 nan 0.000 0.475 139 Y N 0.525 120.812 120.300 -0.021 0.000 2.342 139 Y HA 0.501 5.051 4.550 0.000 0.000 0.334 139 Y C 0.139 176.018 175.900 -0.035 0.000 1.067 139 Y CA -0.547 57.537 58.100 -0.027 0.000 1.128 139 Y CB 2.521 40.999 38.460 0.029 0.000 1.200 139 Y HN 0.282 nan 8.280 nan 0.000 0.464 140 V N 3.727 123.689 119.914 0.080 0.000 2.409 140 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 140 V C -0.425 175.648 176.094 -0.036 0.000 1.017 140 V CA -0.950 61.357 62.300 0.010 0.000 0.841 140 V CB 1.310 33.105 31.823 -0.046 0.000 1.003 140 V HN 0.861 nan 8.190 nan 0.000 0.426 141 S N 2.168 117.835 115.700 -0.054 0.000 2.652 141 S HA 0.390 4.860 4.470 -0.000 0.000 0.270 141 S C 0.486 174.939 174.600 -0.246 0.000 1.243 141 S CA -0.319 57.758 58.200 -0.205 0.000 0.999 141 S CB 1.088 64.110 63.200 -0.297 0.000 0.973 141 S HN 1.181 nan 8.310 nan 0.000 0.544 142 C N 0.547 119.642 119.300 -0.342 0.000 4.167 142 C HA -0.113 4.347 4.460 -0.000 0.000 0.302 142 C C 1.619 176.525 174.990 -0.140 0.000 1.384 142 C CA 0.300 59.156 59.018 -0.270 0.000 2.041 142 C CB -3.390 24.177 27.740 -0.289 0.000 1.303 142 C HN 1.154 nan 8.230 nan 0.000 0.718 143 V N -2.953 116.896 119.914 -0.109 0.000 3.141 143 V HA 0.018 4.138 4.120 -0.000 0.000 0.265 143 V C 1.466 177.548 176.094 -0.019 0.000 1.126 143 V CA 2.240 64.511 62.300 -0.048 0.000 1.141 143 V CB -0.249 31.559 31.823 -0.025 0.000 0.743 143 V HN 0.562 nan 8.190 nan 0.000 0.492 144 V N -0.485 119.410 119.914 -0.032 0.000 3.137 144 V HA 0.384 4.504 4.120 -0.000 0.000 0.236 144 V C 0.632 176.704 176.094 -0.037 0.000 1.260 144 V CA 0.790 63.083 62.300 -0.013 0.000 1.244 144 V CB 0.719 32.550 31.823 0.014 0.000 1.016 144 V HN 0.671 nan 8.190 nan 0.000 0.477 145 E N -1.118 119.039 120.200 -0.072 0.000 2.375 145 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 145 E C -1.874 174.646 176.600 -0.134 0.000 0.972 145 E CA -0.467 55.883 56.400 -0.083 0.000 0.782 145 E CB 2.340 31.996 29.700 -0.074 0.000 1.229 145 E HN 0.250 nan 8.360 nan 0.000 0.439 146 C N 4.861 124.096 119.300 -0.109 0.000 2.382 146 C HA 0.603 5.063 4.460 -0.000 0.000 0.327 146 C C -1.542 173.349 174.990 -0.165 0.000 1.250 146 C CA -2.148 56.803 59.018 -0.112 0.000 1.707 146 C CB 1.083 28.840 27.740 0.028 0.000 2.272 146 C HN 0.650 nan 8.230 nan 0.000 0.506 147 P HA -0.047 nan 4.420 nan 0.000 0.236 147 P C 0.096 177.052 177.300 -0.573 0.000 1.172 147 P CA 1.419 64.149 63.100 -0.618 0.000 0.759 147 P CB -0.025 30.868 31.700 -1.344 0.000 0.843 148 Y N -0.029 120.225 120.300 -0.077 0.000 2.576 148 Y HA 0.135 4.685 4.550 -0.000 0.000 0.282 148 Y C 1.972 177.863 175.900 -0.016 0.000 1.139 148 Y CA 0.441 58.529 58.100 -0.020 0.000 1.265 148 Y CB -0.512 37.965 38.460 0.027 0.000 1.376 148 Y HN -0.155 nan 8.280 nan 0.000 0.511 149 D N -0.094 120.403 120.400 0.161 0.000 2.349 149 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 149 D C 1.274 177.590 176.300 0.028 0.000 1.063 149 D CA 1.025 55.073 54.000 0.081 0.000 0.847 149 D CB 0.212 41.057 40.800 0.075 0.000 0.933 149 D HN 0.434 nan 8.370 nan 0.000 0.513 150 G N 1.906 110.705 108.800 -0.002 0.000 2.562 150 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.250 150 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.250 150 G C -2.344 172.540 174.900 -0.026 0.000 1.269 150 G CA -0.644 44.440 45.100 -0.028 0.000 0.919 150 G HN 0.103 nan 8.290 nan 0.000 0.574 151 P HA 0.336 nan 4.420 nan 0.000 0.264 151 P C -0.230 177.063 177.300 -0.013 0.000 1.179 151 P CA 0.236 63.324 63.100 -0.020 0.000 0.763 151 P CB 0.862 32.554 31.700 -0.014 0.000 0.806 152 V N 3.331 123.235 119.914 -0.015 0.000 2.448 152 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 152 V C 1.017 177.108 176.094 -0.004 0.000 1.025 152 V CA -0.513 61.782 62.300 -0.010 0.000 0.859 152 V CB 1.428 33.240 31.823 -0.019 0.000 0.988 152 V HN 0.738 nan 8.190 nan 0.000 0.431 153 T N 3.287 117.842 114.554 0.000 0.000 2.932 153 T HA 0.130 4.480 4.350 -0.000 0.000 0.312 153 T C -1.635 173.068 174.700 0.006 0.000 1.071 153 T CA -0.774 61.328 62.100 0.004 0.000 1.128 153 T CB 1.008 69.879 68.868 0.005 0.000 0.984 153 T HN 0.438 nan 8.240 nan 0.000 0.549 154 P HA -0.096 nan 4.420 nan 0.000 0.216 154 P C 1.651 178.960 177.300 0.014 0.000 1.150 154 P CA 1.039 64.148 63.100 0.015 0.000 0.837 154 P CB 0.028 31.739 31.700 0.019 0.000 0.786 155 Q N -0.534 119.273 119.800 0.011 0.000 2.096 155 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 155 Q C 2.255 178.260 176.000 0.008 0.000 0.982 155 Q CA 2.018 57.827 55.803 0.011 0.000 0.850 155 Q CB -1.335 27.409 28.738 0.009 0.000 0.901 155 Q HN 0.182 nan 8.270 nan 0.000 0.422 156 A N -0.032 122.791 122.820 0.006 0.000 1.902 156 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 156 A C 2.322 179.907 177.584 0.000 0.000 1.181 156 A CA 1.595 53.633 52.037 0.003 0.000 0.623 156 A CB -0.823 18.178 19.000 0.002 0.000 0.818 156 A HN 0.232 nan 8.150 nan 0.000 0.443 157 V N -0.180 119.734 119.914 0.001 0.000 2.343 157 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 157 V C 3.030 179.126 176.094 0.003 0.000 1.051 157 V CA 1.919 64.218 62.300 -0.003 0.000 1.036 157 V CB -1.212 30.611 31.823 0.001 0.000 0.654 157 V HN 0.610 nan 8.190 nan 0.000 0.451 158 A N -0.792 122.036 122.820 0.014 0.000 1.969 158 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 158 A C 2.527 180.124 177.584 0.022 0.000 1.169 158 A CA 2.036 54.088 52.037 0.025 0.000 0.635 158 A CB -0.628 18.389 19.000 0.027 0.000 0.810 158 A HN 0.483 nan 8.150 nan 0.000 0.445 159 S N -0.144 115.563 115.700 0.012 0.000 2.343 159 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 159 S C 2.104 176.705 174.600 0.001 0.000 1.033 159 S CA 2.296 60.501 58.200 0.009 0.000 1.014 159 S CB -0.847 62.355 63.200 0.004 0.000 0.915 159 S HN 1.023 nan 8.310 nan 0.000 0.435 160 V N -0.095 119.813 119.914 -0.011 0.000 2.490 160 V HA -0.058 4.062 4.120 -0.000 0.000 0.250 160 V C 2.230 178.291 176.094 -0.054 0.000 1.061 160 V CA 2.368 64.651 62.300 -0.029 0.000 1.064 160 V CB -1.837 29.967 31.823 -0.031 0.000 0.670 160 V HN 0.494 nan 8.190 nan 0.000 0.461 161 T N 0.360 114.886 114.554 -0.047 0.000 2.777 161 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 161 T C 1.911 176.595 174.700 -0.028 0.000 1.040 161 T CA 1.783 63.828 62.100 -0.091 0.000 1.141 161 T CB -0.362 68.495 68.868 -0.018 0.000 0.868 161 T HN 0.707 nan 8.240 nan 0.000 0.444 162 E N 1.303 121.544 120.200 0.067 0.000 2.150 162 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 162 E C 2.014 178.666 176.600 0.086 0.000 0.985 162 E CA 1.259 57.737 56.400 0.131 0.000 0.814 162 E CB -0.095 29.652 29.700 0.080 0.000 0.752 162 E HN 0.559 nan 8.360 nan 0.000 0.466 163 Q N -0.111 119.701 119.800 0.019 0.000 2.187 163 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 163 Q C 2.488 178.473 176.000 -0.025 0.000 0.957 163 Q CA 0.712 56.516 55.803 0.002 0.000 0.857 163 Q CB 0.147 28.877 28.738 -0.014 0.000 0.929 163 Q HN 0.288 nan 8.270 nan 0.000 0.453 164 L N -0.711 120.457 121.223 -0.092 0.000 2.027 164 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 164 L C 1.989 178.784 176.870 -0.125 0.000 1.074 164 L CA 1.042 55.783 54.840 -0.165 0.000 0.745 164 L CB -0.377 41.497 42.059 -0.308 0.000 0.898 164 L HN 0.202 nan 8.230 nan 0.000 0.433 165 F N 0.194 120.120 119.950 -0.039 0.000 2.126 165 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 165 F C 2.798 178.583 175.800 -0.025 0.000 1.096 165 F CA 1.442 59.420 58.000 -0.036 0.000 1.255 165 F CB -0.958 38.017 39.000 -0.041 0.000 0.997 165 F HN -0.024 nan 8.300 nan 0.000 0.479 166 S N 0.106 115.907 115.700 0.168 0.000 2.419 166 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 166 S C 2.130 176.761 174.600 0.051 0.000 1.016 166 S CA 0.845 59.097 58.200 0.086 0.000 0.974 166 S CB -0.446 62.788 63.200 0.056 0.000 0.786 166 S HN 0.305 nan 8.310 nan 0.000 0.492 167 L N -0.227 121.017 121.223 0.034 0.000 2.240 167 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 167 L C 2.014 178.894 176.870 0.017 0.000 1.106 167 L CA 0.946 55.791 54.840 0.008 0.000 0.793 167 L CB -0.198 41.850 42.059 -0.018 0.000 0.927 167 L HN 0.563 nan 8.230 nan 0.000 0.446 168 G N -2.165 106.664 108.800 0.048 0.000 3.033 168 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.208 168 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.208 168 G C 0.242 175.204 174.900 0.103 0.000 1.006 168 G CA -0.280 44.858 45.100 0.064 0.000 0.808 168 G HN 0.153 nan 8.290 nan 0.000 0.499 169 C N 2.328 121.669 119.300 0.067 0.000 2.465 169 C HA 0.355 4.815 4.460 -0.000 0.000 0.402 169 C C 1.917 177.039 174.990 0.218 0.000 1.448 169 C CA 1.296 60.343 59.018 0.048 0.000 1.589 169 C CB -0.519 27.119 27.740 -0.170 0.000 2.535 169 C HN 0.751 nan 8.230 nan 0.000 0.600 170 H N -0.146 119.005 119.070 0.135 0.000 2.563 170 H HA 0.304 4.860 4.556 -0.000 0.000 0.264 170 H C 0.456 175.947 175.328 0.273 0.000 0.957 170 H CA 0.684 56.838 56.048 0.178 0.000 1.173 170 H CB 0.331 30.141 29.762 0.080 0.000 1.420 170 H HN 0.794 nan 8.280 nan 0.000 0.551 171 E N 0.383 120.340 120.200 -0.406 0.000 2.375 171 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 171 E C -1.948 174.422 176.600 -0.383 0.000 0.972 171 E CA -1.006 55.211 56.400 -0.304 0.000 0.782 171 E CB 2.513 31.828 29.700 -0.641 0.000 1.229 171 E HN 0.082 nan 8.360 nan 0.000 0.439 172 V N 2.149 121.880 119.914 -0.305 0.000 2.588 172 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 172 V C -0.445 175.501 176.094 -0.248 0.000 1.042 172 V CA -0.736 61.323 62.300 -0.402 0.000 0.877 172 V CB 1.780 33.259 31.823 -0.573 0.000 0.996 172 V HN 0.610 nan 8.190 nan 0.000 0.425 173 S N 5.194 120.728 115.700 -0.276 0.000 2.422 173 S HA 0.633 5.103 4.470 -0.000 0.000 0.308 173 S C -0.576 173.975 174.600 -0.082 0.000 1.097 173 S CA -0.547 57.555 58.200 -0.164 0.000 1.099 173 S CB 0.217 63.297 63.200 -0.201 0.000 0.976 173 S HN 0.558 nan 8.310 nan 0.000 0.471 174 L N 5.287 126.460 121.223 -0.084 0.000 2.282 174 L HA 0.469 4.809 4.340 -0.000 0.000 0.287 174 L C 0.964 177.758 176.870 -0.128 0.000 1.075 174 L CA -0.544 54.244 54.840 -0.086 0.000 0.839 174 L CB 0.656 42.681 42.059 -0.058 0.000 1.219 174 L HN 0.722 nan 8.230 nan 0.000 0.434 175 G N 0.904 109.634 108.800 -0.117 0.000 2.335 175 G HA2 0.213 4.173 3.960 -0.000 0.000 0.314 175 G HA3 0.213 4.173 3.960 -0.000 0.000 0.314 175 G C -0.463 174.329 174.900 -0.181 0.000 1.129 175 G CA -0.352 44.648 45.100 -0.167 0.000 0.912 175 G HN 0.575 nan 8.290 nan 0.000 0.443 176 D N 2.569 122.896 120.400 -0.121 0.000 2.608 176 D HA 0.106 4.746 4.640 -0.000 0.000 0.224 176 D C 1.840 177.933 176.300 -0.344 0.000 1.123 176 D CA -0.186 53.752 54.000 -0.104 0.000 1.030 176 D CB -0.087 40.786 40.800 0.121 0.000 1.093 176 D HN 0.216 nan 8.370 nan 0.000 0.497 177 T N 1.952 116.250 114.554 -0.426 0.000 2.656 177 T HA -0.278 4.072 4.350 -0.000 0.000 0.262 177 T C 1.684 176.114 174.700 -0.449 0.000 1.070 177 T CA 2.052 63.837 62.100 -0.526 0.000 1.160 177 T CB -0.317 68.261 68.868 -0.483 0.000 0.855 177 T HN 0.715 nan 8.240 nan 0.000 0.456 178 I N -1.622 118.791 120.570 -0.261 0.000 3.928 178 I HA 0.536 4.706 4.170 -0.000 0.000 0.335 178 I C 1.223 177.333 176.117 -0.011 0.000 1.325 178 I CA 0.018 61.269 61.300 -0.082 0.000 1.107 178 I CB -0.473 37.442 38.000 -0.142 0.000 1.014 178 I HN 0.292 nan 8.210 nan 0.000 0.400 179 G N 2.794 111.566 108.800 -0.046 0.000 2.323 179 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 179 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 179 G C 0.604 175.530 174.900 0.043 0.000 1.040 179 G CA 0.091 45.234 45.100 0.071 0.000 0.942 179 G HN 0.444 nan 8.290 nan 0.000 0.506 180 R N -0.169 120.333 120.500 0.004 0.000 2.432 180 R HA 0.199 4.539 4.340 -0.000 0.000 0.260 180 R C 1.541 177.843 176.300 0.003 0.000 0.935 180 R CA 0.422 56.520 56.100 -0.003 0.000 1.080 180 R CB 0.322 30.604 30.300 -0.031 0.000 1.155 180 R HN 0.520 nan 8.270 nan 0.000 0.531 181 G N 1.067 109.881 108.800 0.024 0.000 2.442 181 G HA2 0.251 4.211 3.960 -0.000 0.000 0.249 181 G HA3 0.251 4.211 3.960 -0.000 0.000 0.249 181 G C 0.122 175.019 174.900 -0.004 0.000 1.263 181 G CA 0.085 45.200 45.100 0.026 0.000 0.846 181 G HN 0.151 nan 8.290 nan 0.000 0.555 182 T N -0.012 114.532 114.554 -0.017 0.000 2.940 182 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 182 T C -1.913 172.757 174.700 -0.050 0.000 1.045 182 T CA -1.775 60.304 62.100 -0.035 0.000 1.018 182 T CB 2.479 71.334 68.868 -0.022 0.000 1.151 182 T HN 0.103 nan 8.240 nan 0.000 0.529 183 P HA -0.102 nan 4.420 nan 0.000 0.217 183 P C 0.906 178.188 177.300 -0.031 0.000 1.148 183 P CA 1.145 64.208 63.100 -0.061 0.000 0.828 183 P CB 0.056 31.726 31.700 -0.051 0.000 0.783 184 D N -1.336 119.053 120.400 -0.019 0.000 2.085 184 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 184 D C 2.068 178.370 176.300 0.002 0.000 0.981 184 D CA 2.242 56.239 54.000 -0.006 0.000 0.834 184 D CB -1.130 39.667 40.800 -0.005 0.000 0.992 184 D HN 0.241 nan 8.370 nan 0.000 0.457 185 T N -0.170 114.385 114.554 0.002 0.000 2.720 185 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 185 T C 2.280 176.997 174.700 0.028 0.000 1.037 185 T CA 1.321 63.428 62.100 0.012 0.000 1.144 185 T CB -0.863 68.011 68.868 0.009 0.000 0.864 185 T HN -0.054 nan 8.240 nan 0.000 0.444 186 V N 2.384 122.314 119.914 0.027 0.000 2.343 186 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 186 V C 3.294 179.426 176.094 0.063 0.000 1.051 186 V CA 1.692 64.029 62.300 0.062 0.000 1.036 186 V CB -1.503 30.317 31.823 -0.006 0.000 0.654 186 V HN 0.721 nan 8.190 nan 0.000 0.451 187 A N -0.175 122.664 122.820 0.032 0.000 1.933 187 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 187 A C 1.669 179.277 177.584 0.040 0.000 1.175 187 A CA 1.331 53.390 52.037 0.037 0.000 0.628 187 A CB -0.551 18.462 19.000 0.021 0.000 0.814 187 A HN 0.604 nan 8.150 nan 0.000 0.444 191 D N 1.604 122.034 120.400 0.050 0.000 2.133 191 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 191 D C 1.993 178.312 176.300 0.031 0.000 0.997 191 D CA 1.840 55.862 54.000 0.037 0.000 0.840 191 D CB 0.030 40.849 40.800 0.031 0.000 0.947 191 D HN 0.439 nan 8.370 nan 0.000 0.452 192 A N 0.536 123.375 122.820 0.032 0.000 1.877 192 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 192 A C 2.565 180.168 177.584 0.031 0.000 1.186 192 A CA 1.361 53.414 52.037 0.027 0.000 0.620 192 A CB -0.772 18.244 19.000 0.025 0.000 0.822 192 A HN 0.152 nan 8.150 nan 0.000 0.443 193 V N 0.130 120.069 119.914 0.041 0.000 2.407 193 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 193 V C 2.469 178.589 176.094 0.044 0.000 1.055 193 V CA 1.805 64.136 62.300 0.053 0.000 1.049 193 V CB -0.766 31.096 31.823 0.066 0.000 0.662 193 V HN 0.552 nan 8.190 nan 0.000 0.455 194 L N 0.153 121.395 121.223 0.033 0.000 2.362 194 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 194 L C 2.515 179.381 176.870 -0.006 0.000 1.134 194 L CA 1.088 55.935 54.840 0.012 0.000 0.807 194 L CB -0.597 41.475 42.059 0.022 0.000 0.927 194 L HN 0.363 nan 8.230 nan 0.000 0.447 195 A N 0.436 123.259 122.820 0.005 0.000 2.067 195 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 195 A C 1.691 179.269 177.584 -0.011 0.000 1.156 195 A CA 1.165 53.201 52.037 -0.002 0.000 0.683 195 A CB -0.316 18.688 19.000 0.006 0.000 0.808 195 A HN 0.501 nan 8.150 nan 0.000 0.455 196 I N -5.486 115.082 120.570 -0.004 0.000 4.050 196 I HA 0.710 4.880 4.170 -0.000 0.000 0.327 196 I C 0.140 176.235 176.117 -0.037 0.000 1.473 196 I CA -0.490 60.805 61.300 -0.007 0.000 1.124 196 I CB 0.204 38.219 38.000 0.025 0.000 1.129 196 I HN 0.167 nan 8.210 nan 0.000 0.428 197 A N 1.352 124.128 122.820 -0.074 0.000 2.582 197 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 197 A C -3.168 174.298 177.584 -0.197 0.000 1.059 197 A CA -0.895 51.024 52.037 -0.197 0.000 0.705 197 A CB 1.001 19.919 19.000 -0.136 0.000 1.279 197 A HN 0.001 nan 8.150 nan 0.000 0.404 198 P HA 0.334 nan 4.420 nan 0.000 0.275 198 P C 0.886 178.042 177.300 -0.240 0.000 1.228 198 P CA 0.432 63.307 63.100 -0.375 0.000 0.786 198 P CB 1.471 32.771 31.700 -0.667 0.000 0.927 199 A N 2.722 125.479 122.820 -0.106 0.000 2.024 199 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 199 A C 1.878 179.540 177.584 0.129 0.000 1.164 199 A CA 1.465 53.537 52.037 0.059 0.000 0.643 199 A CB -1.777 17.304 19.000 0.135 0.000 0.806 199 A HN 0.732 nan 8.150 nan 0.000 0.451 200 H N 0.118 119.161 119.070 -0.045 0.000 2.422 200 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 200 H C 1.972 177.270 175.328 -0.051 0.000 1.098 200 H CA 1.053 57.072 56.048 -0.047 0.000 1.315 200 H CB -0.032 29.702 29.762 -0.046 0.000 1.382 200 H HN 0.667 nan 8.280 nan 0.000 0.523 201 S N 0.450 116.173 115.700 0.039 0.000 2.582 201 S HA 0.181 4.651 4.470 -0.000 0.000 0.234 201 S C 0.018 174.692 174.600 0.123 0.000 0.961 201 S CA -0.402 57.825 58.200 0.045 0.000 0.953 201 S CB 0.111 63.263 63.200 -0.080 0.000 0.800 201 S HN -0.019 nan 8.310 nan 0.000 0.471 202 L N 2.174 123.424 121.223 0.045 0.000 2.325 202 L HA 0.850 5.190 4.340 -0.000 0.000 0.278 202 L C -0.008 176.793 176.870 -0.114 0.000 1.023 202 L CA -0.904 53.943 54.840 0.012 0.000 0.811 202 L CB 1.325 43.402 42.059 0.030 0.000 1.249 202 L HN 0.289 nan 8.230 nan 0.000 0.431 203 A N 1.514 124.246 122.820 -0.146 0.000 2.386 203 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 203 A C -0.123 177.346 177.584 -0.192 0.000 1.068 203 A CA -0.273 51.621 52.037 -0.239 0.000 0.743 203 A CB 1.391 20.280 19.000 -0.185 0.000 1.258 203 A HN 0.731 nan 8.150 nan 0.000 0.429 204 G N -0.235 108.426 108.800 -0.231 0.000 2.348 204 G HA2 0.511 4.471 3.960 -0.000 0.000 0.312 204 G HA3 0.511 4.471 3.960 -0.000 0.000 0.312 204 G C -0.694 174.122 174.900 -0.139 0.000 1.126 204 G CA -0.185 44.837 45.100 -0.131 0.000 0.865 204 G HN 0.912 nan 8.290 nan 0.000 0.474 205 H N 1.601 120.340 119.070 -0.552 0.000 2.448 205 H HA 0.394 4.950 4.556 -0.000 0.000 0.237 205 H C -1.231 173.947 175.328 -0.249 0.000 1.391 205 H CA -0.626 55.297 56.048 -0.207 0.000 1.477 205 H CB 0.098 29.832 29.762 -0.047 0.000 1.520 205 H HN 0.504 nan 8.280 nan 0.000 0.502 206 Y N 1.749 122.205 120.300 0.260 0.000 2.331 206 Y HA 0.241 4.790 4.550 -0.000 0.000 0.338 206 Y C 0.578 176.640 175.900 0.270 0.000 0.976 206 Y CA -0.867 57.365 58.100 0.221 0.000 1.137 206 Y CB 0.592 39.128 38.460 0.126 0.000 1.172 206 Y HN 0.522 nan 8.280 nan 0.000 0.478 207 H N 1.525 120.732 119.070 0.228 0.000 2.707 207 H HA -0.028 4.528 4.556 -0.000 0.000 0.359 207 H C -0.146 175.249 175.328 0.111 0.000 1.113 207 H CA -0.084 56.050 56.048 0.143 0.000 1.422 207 H CB 1.247 31.080 29.762 0.119 0.000 1.443 207 H HN 0.728 nan 8.280 nan 0.000 0.591 208 D N 0.886 121.389 120.400 0.171 0.000 2.340 208 D HA -0.003 4.637 4.640 -0.000 0.000 0.217 208 D C 1.175 177.524 176.300 0.082 0.000 1.081 208 D CA 0.088 54.145 54.000 0.094 0.000 0.842 208 D CB 0.220 41.047 40.800 0.044 0.000 0.934 208 D HN 0.530 nan 8.370 nan 0.000 0.511 209 T N -1.377 113.251 114.554 0.123 0.000 2.721 209 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 209 T C 1.714 176.455 174.700 0.068 0.000 1.038 209 T CA 1.476 63.636 62.100 0.101 0.000 1.145 209 T CB -0.216 68.740 68.868 0.148 0.000 0.858 209 T HN 0.304 nan 8.240 nan 0.000 0.459 210 G N -0.552 108.286 108.800 0.064 0.000 3.233 210 G HA2 0.432 4.392 3.960 -0.000 0.000 0.234 210 G HA3 0.432 4.392 3.960 -0.000 0.000 0.234 210 G C 1.074 175.989 174.900 0.024 0.000 1.137 210 G CA 0.180 45.302 45.100 0.038 0.000 0.763 210 G HN 0.793 nan 8.290 nan 0.000 0.549 211 G N 0.099 108.915 108.800 0.027 0.000 2.155 211 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 211 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 211 G C 1.033 175.933 174.900 0.001 0.000 0.983 211 G CA 0.606 45.713 45.100 0.012 0.000 0.676 211 G HN 0.480 nan 8.290 nan 0.000 0.528 212 R N -0.224 120.278 120.500 0.003 0.000 2.437 212 R HA 0.644 4.984 4.340 -0.000 0.000 0.257 212 R C 2.498 178.769 176.300 -0.049 0.000 0.927 212 R CA 1.195 57.280 56.100 -0.025 0.000 1.078 212 R CB -0.338 29.945 30.300 -0.029 0.000 1.161 212 R HN 0.500 nan 8.270 nan 0.000 0.529 213 A N 0.901 123.718 122.820 -0.006 0.000 1.873 213 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 213 A C 1.804 179.338 177.584 -0.085 0.000 1.193 213 A CA 1.476 53.517 52.037 0.007 0.000 0.629 213 A CB -0.593 18.454 19.000 0.078 0.000 0.826 213 A HN 0.274 nan 8.150 nan 0.000 0.447 214 L N -0.833 120.344 121.223 -0.076 0.000 2.191 214 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 214 L C 1.968 178.754 176.870 -0.140 0.000 1.103 214 L CA 1.259 56.034 54.840 -0.109 0.000 0.769 214 L CB -0.610 41.406 42.059 -0.072 0.000 0.908 214 L HN 0.334 nan 8.230 nan 0.000 0.438 215 D N -0.131 120.193 120.400 -0.126 0.000 2.123 215 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 215 D C 1.923 178.103 176.300 -0.200 0.000 0.976 215 D CA 0.860 54.783 54.000 -0.127 0.000 0.831 215 D CB -0.160 40.585 40.800 -0.091 0.000 0.974 215 D HN 0.254 nan 8.370 nan 0.000 0.469 216 N N 0.624 119.140 118.700 -0.306 0.000 2.309 216 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 216 N C 2.005 177.138 175.510 -0.628 0.000 1.018 216 N CA 0.292 53.016 53.050 -0.544 0.000 0.876 216 N CB 0.040 38.007 38.487 -0.868 0.000 0.972 216 N HN 0.320 nan 8.380 nan 0.000 0.434 217 I N 0.971 121.251 120.570 -0.484 0.000 2.286 217 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 217 I C 2.241 178.168 176.117 -0.316 0.000 1.104 217 I CA 0.767 61.793 61.300 -0.457 0.000 1.397 217 I CB -0.097 37.572 38.000 -0.551 0.000 1.072 217 I HN 0.049 nan 8.210 nan 0.000 0.417 218 R N 0.336 120.709 120.500 -0.210 0.000 2.091 218 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 218 R C 2.298 178.578 176.300 -0.033 0.000 1.136 218 R CA 1.329 57.374 56.100 -0.092 0.000 0.959 218 R CB -0.550 29.714 30.300 -0.059 0.000 0.856 218 R HN 0.214 nan 8.270 nan 0.000 0.437 219 V N 0.612 120.490 119.914 -0.060 0.000 2.343 219 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 219 V C 2.177 178.303 176.094 0.054 0.000 1.051 219 V CA 2.026 64.319 62.300 -0.012 0.000 1.036 219 V CB -0.410 31.385 31.823 -0.046 0.000 0.654 219 V HN 0.300 nan 8.190 nan 0.000 0.451 220 S N -0.009 115.744 115.700 0.088 0.000 2.382 220 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 220 S C 1.906 176.676 174.600 0.283 0.000 1.027 220 S CA 1.400 59.759 58.200 0.264 0.000 0.991 220 S CB -0.347 63.197 63.200 0.573 0.000 0.823 220 S HN 0.462 nan 8.310 nan 0.000 0.469 221 L N 1.209 122.567 121.223 0.226 0.000 2.046 221 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 221 L C 2.486 179.465 176.870 0.182 0.000 1.077 221 L CA 1.276 56.235 54.840 0.198 0.000 0.747 221 L CB -0.531 41.587 42.059 0.098 0.000 0.896 221 L HN 0.335 nan 8.230 nan 0.000 0.432 222 E N -0.272 120.013 120.200 0.141 0.000 2.204 222 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 222 E C 1.886 178.552 176.600 0.109 0.000 0.989 222 E CA 0.633 57.103 56.400 0.117 0.000 0.824 222 E CB 0.142 29.890 29.700 0.080 0.000 0.756 222 E HN 0.274 nan 8.360 nan 0.000 0.477 223 K N -0.941 119.529 120.400 0.116 0.000 2.361 223 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 223 K C 1.325 177.993 176.600 0.114 0.000 1.039 223 K CA 0.868 57.218 56.287 0.105 0.000 1.001 223 K CB 1.248 33.812 32.500 0.107 0.000 0.795 223 K HN 0.288 nan 8.250 nan 0.000 0.495 224 G N 0.521 109.403 108.800 0.136 0.000 2.336 224 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.194 224 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.194 224 G C -0.237 174.734 174.900 0.119 0.000 0.999 224 G CA -0.548 44.632 45.100 0.134 0.000 0.669 224 G HN 0.080 nan 8.290 nan 0.000 0.482 225 L N 1.381 122.673 121.223 0.116 0.000 2.490 225 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 225 L C 1.338 178.175 176.870 -0.056 0.000 1.201 225 L CA 0.615 55.455 54.840 0.001 0.000 0.869 225 L CB 0.573 42.620 42.059 -0.019 0.000 1.123 225 L HN 0.122 nan 8.230 nan 0.000 0.484 226 R N 2.520 122.901 120.500 -0.198 0.000 2.659 226 R HA 0.419 4.759 4.340 -0.000 0.000 0.418 226 R C -1.292 174.847 176.300 -0.269 0.000 1.076 226 R CA -0.034 55.978 56.100 -0.146 0.000 1.093 226 R CB 0.598 30.881 30.300 -0.028 0.000 1.400 226 R HN 0.363 nan 8.270 nan 0.000 0.583 227 V N 1.078 120.583 119.914 -0.682 0.000 2.851 227 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 227 V C -1.211 174.275 176.094 -1.014 0.000 1.129 227 V CA -0.781 61.200 62.300 -0.533 0.000 0.932 227 V CB 2.619 34.271 31.823 -0.285 0.000 1.024 227 V HN 0.003 nan 8.190 nan 0.000 0.426 228 F N 1.045 121.000 119.950 0.008 0.000 2.619 228 F HA 0.595 5.122 4.527 -0.000 0.000 0.308 228 F C -0.478 175.310 175.800 -0.021 0.000 1.097 228 F CA -0.850 57.152 58.000 0.004 0.000 0.953 228 F CB 1.955 40.975 39.000 0.034 0.000 1.287 228 F HN 0.366 nan 8.300 nan 0.000 0.446 229 D N 1.696 122.144 120.400 0.081 0.000 2.168 229 D HA 0.746 5.386 4.640 -0.000 0.000 0.246 229 D C -0.687 175.533 176.300 -0.134 0.000 1.050 229 D CA -0.096 53.857 54.000 -0.078 0.000 0.857 229 D CB 1.949 42.591 40.800 -0.264 0.000 1.169 229 D HN 0.765 nan 8.370 nan 0.000 0.453 230 A N 0.971 123.743 122.820 -0.082 0.000 2.610 230 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 230 A C -1.023 176.534 177.584 -0.046 0.000 1.086 230 A CA -0.725 51.276 52.037 -0.061 0.000 0.677 230 A CB 1.411 20.419 19.000 0.012 0.000 1.278 230 A HN 0.295 nan 8.150 nan 0.000 0.414 231 S N 0.162 115.837 115.700 -0.042 0.000 2.437 231 S HA 0.373 4.843 4.470 -0.000 0.000 0.305 231 S C 1.267 175.872 174.600 0.009 0.000 1.109 231 S CA 0.005 58.188 58.200 -0.028 0.000 1.099 231 S CB 1.576 64.749 63.200 -0.046 0.000 1.004 231 S HN 1.512 nan 8.310 nan 0.000 0.475 232 V N 3.893 123.831 119.914 0.039 0.000 2.250 232 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 232 V C 1.511 177.633 176.094 0.046 0.000 1.065 232 V CA 2.713 65.058 62.300 0.075 0.000 1.039 232 V CB -0.656 31.230 31.823 0.106 0.000 0.647 232 V HN 0.993 nan 8.190 nan 0.000 0.446 233 G N -2.538 106.281 108.800 0.032 0.000 3.899 233 G HA2 0.456 4.415 3.960 -0.000 0.000 0.293 233 G HA3 0.456 4.415 3.960 -0.000 0.000 0.293 233 G C 0.888 175.788 174.900 -0.001 0.000 1.054 233 G CA 0.357 45.469 45.100 0.020 0.000 0.846 233 G HN 1.537 nan 8.290 nan 0.000 0.525 234 G N 0.183 108.976 108.800 -0.012 0.000 2.143 234 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 234 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 234 G C 0.518 175.392 174.900 -0.043 0.000 0.991 234 G CA 0.075 45.156 45.100 -0.032 0.000 0.689 234 G HN 0.537 nan 8.290 nan 0.000 0.522 235 L N 0.199 121.401 121.223 -0.034 0.000 2.543 235 L HA 0.386 4.726 4.340 -0.000 0.000 0.285 235 L C 1.410 178.244 176.870 -0.059 0.000 1.236 235 L CA 1.497 56.313 54.840 -0.039 0.000 0.871 235 L CB 0.429 42.471 42.059 -0.028 0.000 1.121 235 L HN 1.412 nan 8.230 nan 0.000 0.501 236 G N 2.776 111.542 108.800 -0.057 0.000 3.313 236 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.563 236 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.563 236 G C 0.090 174.942 174.900 -0.080 0.000 1.037 236 G CA -0.364 44.698 45.100 -0.064 0.000 0.848 236 G HN 1.069 nan 8.290 nan 0.000 0.416 237 G N -0.299 108.469 108.800 -0.053 0.000 2.582 237 G HA2 0.573 4.533 3.960 -0.000 0.000 0.232 237 G HA3 0.573 4.533 3.960 -0.000 0.000 0.232 237 G C 0.422 175.320 174.900 -0.005 0.000 1.458 237 G CA 0.276 45.352 45.100 -0.039 0.000 1.062 237 G HN 1.840 nan 8.290 nan 0.000 0.566 238 C N 1.347 120.668 119.300 0.036 0.000 2.322 238 C HA 0.608 5.068 4.460 -0.000 0.000 0.324 238 C C -0.844 174.149 174.990 0.005 0.000 1.249 238 C CA -1.729 57.349 59.018 0.100 0.000 1.453 238 C CB 1.472 29.334 27.740 0.203 0.000 2.145 238 C HN 0.502 nan 8.230 nan 0.000 0.466 239 P HA -0.109 nan 4.420 nan 0.000 0.218 239 P C 1.061 178.136 177.300 -0.374 0.000 1.148 239 P CA 1.640 64.549 63.100 -0.318 0.000 0.822 239 P CB -0.018 31.375 31.700 -0.512 0.000 0.784 240 F N 0.318 120.282 119.950 0.023 0.000 2.661 240 F HA 0.228 4.755 4.527 0.000 0.000 0.298 240 F C 1.594 177.394 175.800 -0.001 0.000 1.137 240 F CA 0.461 58.459 58.000 -0.002 0.000 1.454 240 F CB -0.439 38.551 39.000 -0.016 0.000 1.103 240 F HN -0.081 nan 8.300 nan 0.000 0.577 241 A N 1.042 123.938 122.820 0.126 0.000 3.216 241 A HA 0.389 4.709 4.320 -0.000 0.000 0.321 241 A C -2.551 175.056 177.584 0.037 0.000 1.042 241 A CA -1.314 50.773 52.037 0.083 0.000 0.838 241 A CB -0.460 18.601 19.000 0.102 0.000 1.136 241 A HN -0.156 nan 8.150 nan 0.000 0.483 242 P HA 0.152 nan 4.420 nan 0.000 0.265 242 P C 1.186 178.486 177.300 -0.000 0.000 1.187 242 P CA 2.035 65.130 63.100 -0.009 0.000 0.766 242 P CB 0.999 32.688 31.700 -0.019 0.000 0.820 243 G N 1.894 110.691 108.800 -0.005 0.000 2.435 243 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.245 243 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.245 243 G C 0.541 175.442 174.900 0.002 0.000 1.073 243 G CA 0.411 45.509 45.100 -0.004 0.000 0.638 243 G HN 0.917 nan 8.290 nan 0.000 0.521 244 A N 0.500 123.328 122.820 0.012 0.000 2.429 244 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 244 A C 0.727 178.321 177.584 0.017 0.000 1.088 244 A CA 0.922 52.972 52.037 0.021 0.000 0.784 244 A CB 0.172 19.195 19.000 0.038 0.000 1.038 244 A HN 0.579 nan 8.150 nan 0.000 0.501 245 K N 0.253 120.663 120.400 0.018 0.000 2.451 245 K HA 0.253 4.573 4.320 -0.000 0.000 0.280 245 K C 1.006 177.609 176.600 0.005 0.000 1.020 245 K CA 0.571 56.861 56.287 0.006 0.000 1.008 245 K CB 0.504 33.010 32.500 0.010 0.000 0.917 245 K HN 0.801 nan 8.250 nan 0.000 0.478 246 G N 3.074 111.846 108.800 -0.048 0.000 3.380 246 G HA2 0.005 3.965 3.960 -0.000 0.000 0.188 246 G HA3 0.005 3.965 3.960 -0.000 0.000 0.188 246 G C -0.014 174.711 174.900 -0.292 0.000 1.892 246 G CA -0.299 44.716 45.100 -0.141 0.000 0.912 246 G HN 0.590 nan 8.290 nan 0.000 0.609 247 N N -0.105 118.354 118.700 -0.402 0.000 2.305 247 N HA 0.010 4.750 4.740 -0.000 0.000 0.232 247 N C 0.042 175.478 175.510 -0.123 0.000 1.274 247 N CA -0.124 52.729 53.050 -0.328 0.000 0.870 247 N CB 1.373 39.729 38.487 -0.218 0.000 1.105 247 N HN 0.113 nan 8.380 nan 0.000 0.436 248 V N 1.700 121.584 119.914 -0.049 0.000 2.572 248 V HA -0.041 4.079 4.120 -0.000 0.000 0.291 248 V C 0.416 176.498 176.094 -0.020 0.000 1.039 248 V CA -0.399 61.897 62.300 -0.006 0.000 1.055 248 V CB 0.725 32.570 31.823 0.037 0.000 0.969 248 V HN 0.552 nan 8.190 nan 0.000 0.482 249 D N 4.700 125.092 120.400 -0.014 0.000 2.434 249 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 249 D C 1.272 177.572 176.300 0.001 0.000 1.185 249 D CA 0.547 54.542 54.000 -0.008 0.000 0.886 249 D CB 1.684 42.481 40.800 -0.006 0.000 1.148 249 D HN 0.768 nan 8.370 nan 0.000 0.483 250 T N 3.065 117.631 114.554 0.020 0.000 2.699 250 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 250 T C 2.028 176.736 174.700 0.014 0.000 1.036 250 T CA 0.943 63.069 62.100 0.044 0.000 1.147 250 T CB 0.040 68.977 68.868 0.115 0.000 0.862 250 T HN 0.336 nan 8.240 nan 0.000 0.446 251 V N 1.667 121.585 119.914 0.007 0.000 2.255 251 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 251 V C 2.902 178.973 176.094 -0.039 0.000 1.051 251 V CA 1.813 64.102 62.300 -0.018 0.000 1.018 251 V CB -1.288 30.531 31.823 -0.006 0.000 0.641 251 V HN 0.551 nan 8.190 nan 0.000 0.445 252 A N -0.275 122.528 122.820 -0.027 0.000 1.917 252 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 252 A C 2.377 179.930 177.584 -0.051 0.000 1.182 252 A CA 2.339 54.356 52.037 -0.033 0.000 0.633 252 A CB -0.757 18.229 19.000 -0.024 0.000 0.819 252 A HN 0.367 nan 8.150 nan 0.000 0.448 253 V N 0.229 120.112 119.914 -0.052 0.000 2.295 253 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 253 V C 2.742 178.777 176.094 -0.098 0.000 1.049 253 V CA 2.027 64.285 62.300 -0.071 0.000 1.024 253 V CB -1.069 30.726 31.823 -0.047 0.000 0.648 253 V HN 0.619 nan 8.190 nan 0.000 0.447 254 V N 0.608 120.445 119.914 -0.128 0.000 2.427 254 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 254 V C 1.407 177.271 176.094 -0.383 0.000 1.051 254 V CA 1.332 63.465 62.300 -0.277 0.000 1.048 254 V CB -1.018 30.621 31.823 -0.306 0.000 0.666 254 V HN 0.761 nan 8.190 nan 0.000 0.456 258 H N 0.993 120.134 119.070 0.117 0.000 2.353 258 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 258 H C 0.504 175.861 175.328 0.048 0.000 1.090 258 H CA 0.801 56.898 56.048 0.082 0.000 1.327 258 H CB 0.319 30.109 29.762 0.046 0.000 1.383 258 H HN 0.340 nan 8.280 nan 0.000 0.508 262 F N 1.446 121.428 119.950 0.053 0.000 2.384 262 F HA 0.668 5.195 4.527 -0.000 0.000 0.338 262 F C 0.513 176.369 175.800 0.093 0.000 1.103 262 F CA -0.979 57.066 58.000 0.074 0.000 1.157 262 F CB 1.731 40.802 39.000 0.118 0.000 1.167 262 F HN 0.002 nan 8.300 nan 0.000 0.529 263 E N 0.281 120.646 120.200 0.275 0.000 2.156 263 E HA 0.288 4.638 4.350 -0.000 0.000 0.279 263 E C 0.288 177.030 176.600 0.238 0.000 0.965 263 E CA -0.296 56.191 56.400 0.145 0.000 0.789 263 E CB 1.217 30.945 29.700 0.048 0.000 1.098 263 E HN 0.626 nan 8.360 nan 0.000 0.397 264 T N 0.886 115.612 114.554 0.287 0.000 2.990 264 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 264 T C 1.398 176.178 174.700 0.134 0.000 1.039 264 T CA 0.276 62.511 62.100 0.225 0.000 1.036 264 T CB 0.011 69.009 68.868 0.217 0.000 0.994 264 T HN 0.862 nan 8.240 nan 0.000 0.489 265 G N 1.568 110.440 108.800 0.119 0.000 2.143 265 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.248 265 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.248 265 G C -0.145 174.758 174.900 0.005 0.000 0.991 265 G CA 0.393 45.523 45.100 0.050 0.000 0.689 265 G HN 0.649 nan 8.290 nan 0.000 0.522 266 L N -0.018 121.216 121.223 0.017 0.000 2.334 266 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 266 L C -0.113 176.743 176.870 -0.025 0.000 1.020 266 L CA -1.068 53.717 54.840 -0.091 0.000 0.812 266 L CB 1.493 43.431 42.059 -0.202 0.000 1.264 266 L HN 0.074 nan 8.230 nan 0.000 0.439 267 D N 1.882 122.240 120.400 -0.070 0.000 2.347 267 D HA 0.104 4.744 4.640 -0.000 0.000 0.235 267 D C 0.863 177.148 176.300 -0.025 0.000 1.149 267 D CA -0.389 53.596 54.000 -0.024 0.000 0.850 267 D CB 1.409 42.191 40.800 -0.030 0.000 1.061 267 D HN 0.348 nan 8.370 nan 0.000 0.487 268 L N 3.582 124.811 121.223 0.011 0.000 2.012 268 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 268 L C 1.658 178.529 176.870 0.001 0.000 1.073 268 L CA 1.532 56.372 54.840 -0.000 0.000 0.748 268 L CB -0.675 41.398 42.059 0.023 0.000 0.891 268 L HN 0.495 nan 8.230 nan 0.000 0.431 269 D N -0.422 119.983 120.400 0.008 0.000 2.106 269 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 269 D C 2.266 178.571 176.300 0.008 0.000 0.997 269 D CA 1.059 55.065 54.000 0.010 0.000 0.834 269 D CB -0.100 40.706 40.800 0.010 0.000 0.956 269 D HN 0.268 nan 8.370 nan 0.000 0.448 270 R N 0.389 120.889 120.500 -0.000 0.000 2.083 270 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 270 R C 2.700 179.006 176.300 0.010 0.000 1.137 270 R CA 0.538 56.638 56.100 -0.000 0.000 0.951 270 R CB -0.928 29.364 30.300 -0.013 0.000 0.851 270 R HN 0.305 nan 8.270 nan 0.000 0.434 271 L N 0.419 121.641 121.223 -0.001 0.000 2.012 271 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 271 L C 2.819 179.710 176.870 0.036 0.000 1.073 271 L CA 1.562 56.413 54.840 0.018 0.000 0.748 271 L CB -0.439 41.612 42.059 -0.013 0.000 0.891 271 L HN 0.210 nan 8.230 nan 0.000 0.431 272 R N -0.908 119.607 120.500 0.024 0.000 2.081 272 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 272 R C 2.587 178.916 176.300 0.047 0.000 1.131 272 R CA 1.522 57.641 56.100 0.031 0.000 0.960 272 R CB -0.435 29.878 30.300 0.022 0.000 0.856 272 R HN 0.223 nan 8.270 nan 0.000 0.436 273 S N 0.349 116.077 115.700 0.045 0.000 2.382 273 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 273 S C 2.000 176.656 174.600 0.094 0.000 1.027 273 S CA 1.263 59.499 58.200 0.061 0.000 0.991 273 S CB -0.085 63.139 63.200 0.040 0.000 0.823 273 S HN 0.458 nan 8.310 nan 0.000 0.469 274 A N 0.823 123.690 122.820 0.077 0.000 1.898 274 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 274 A C 2.340 180.015 177.584 0.151 0.000 1.181 274 A CA 1.760 53.857 52.037 0.100 0.000 0.620 274 A CB -1.622 17.429 19.000 0.085 0.000 0.819 274 A HN 0.604 nan 8.150 nan 0.000 0.442 275 G N -0.193 108.671 108.800 0.106 0.000 2.446 275 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 275 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 275 G C 1.446 176.399 174.900 0.089 0.000 1.168 275 G CA 1.016 46.168 45.100 0.086 0.000 0.771 275 G HN 0.328 nan 8.290 nan 0.000 0.551 276 L N -0.431 120.846 121.223 0.091 0.000 2.079 276 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 276 L C 2.564 179.488 176.870 0.090 0.000 1.081 276 L CA 1.515 56.398 54.840 0.073 0.000 0.752 276 L CB -1.020 41.083 42.059 0.072 0.000 0.896 276 L HN 0.266 nan 8.230 nan 0.000 0.433 277 F N 1.225 121.177 119.950 0.003 0.000 2.069 277 F HA -0.301 4.226 4.527 0.000 0.000 0.298 277 F C 2.801 178.596 175.800 -0.008 0.000 1.113 277 F CA 2.384 60.383 58.000 -0.001 0.000 1.214 277 F CB -0.428 38.575 39.000 0.004 0.000 0.978 277 F HN 0.262 nan 8.300 nan 0.000 0.474 278 T N -1.899 112.754 114.554 0.166 0.000 2.759 278 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 278 T C 1.808 176.483 174.700 -0.042 0.000 1.042 278 T CA 1.694 63.825 62.100 0.053 0.000 1.140 278 T CB -0.770 68.144 68.868 0.077 0.000 0.864 278 T HN 0.475 nan 8.240 nan 0.000 0.455 279 Q N 0.882 120.664 119.800 -0.029 0.000 2.291 279 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 279 Q C 2.462 178.411 176.000 -0.086 0.000 0.976 279 Q CA 1.157 56.933 55.803 -0.045 0.000 0.875 279 Q CB -0.402 28.322 28.738 -0.023 0.000 0.927 279 Q HN 0.781 nan 8.270 nan 0.000 0.450 280 A N -0.290 122.438 122.820 -0.152 0.000 2.239 280 A HA -0.029 4.291 4.320 -0.000 0.000 0.209 280 A C 1.257 178.728 177.584 -0.189 0.000 1.171 280 A CA 0.725 52.645 52.037 -0.195 0.000 0.768 280 A CB 0.239 19.048 19.000 -0.319 0.000 0.790 280 A HN 0.218 nan 8.150 nan 0.000 0.478 281 L N -2.516 118.614 121.223 -0.156 0.000 3.076 281 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 281 L C 1.904 178.727 176.870 -0.078 0.000 1.152 281 L CA 0.570 55.338 54.840 -0.121 0.000 0.996 281 L CB -0.785 41.193 42.059 -0.134 0.000 1.453 281 L HN 0.413 nan 8.230 nan 0.000 0.571 282 R N 1.857 122.317 120.500 -0.067 0.000 2.057 282 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 282 R C 2.285 178.561 176.300 -0.041 0.000 1.136 282 R CA 2.264 58.336 56.100 -0.047 0.000 0.952 282 R CB -0.195 30.082 30.300 -0.037 0.000 0.848 282 R HN 0.549 nan 8.270 nan 0.000 0.430 283 Q N -0.220 119.555 119.800 -0.042 0.000 2.137 283 Q HA 0.029 4.369 4.340 -0.000 0.000 0.198 283 Q C -0.572 175.408 176.000 -0.034 0.000 0.960 283 Q CA 1.207 56.990 55.803 -0.034 0.000 0.847 283 Q CB -0.011 28.708 28.738 -0.032 0.000 0.915 283 Q HN 0.456 nan 8.270 nan 0.000 0.448 284 D N 0.000 120.374 120.400 -0.044 0.000 6.856 284 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 284 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 284 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683