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 3h5x_1_A DATA FIRST_RESID 6 DATA SEQUENCE GTYCGAPILG PGSAPKLSTK TKFWRSSTAP LPPGTYEPAY LGGKDPRVKG DATA SEQUENCE GPSLQQVMRD QLKPFTEPRG KPPKPSVLEA AKKTIINVLE QTIDPPDKWS DATA SEQUENCE FAQACASLDK TTSSGHPHHM RKNDCWNGES FTGKLADQAS KANLMFEEGK DATA SEQUENCE NMTPVYTGAL KDELVKTDKI YGKIKKRLLW GSDLATMIRC ARAFGGLMDE DATA SEQUENCE LKTHCVTLPI RVGMNMNEDG PIIFERHSRY RYHYDADYSR WDSTQQRAVL DATA SEQUENCE AAALEIMVKF SSEPHLAQVV AEDLLSPSVV DVGDFTISIN EGLPSGVPCT DATA SEQUENCE SQWNSIAHWL LTLCALSEVT NLSPDIIQAN SLFSFYGDDE IVSTDIKLDP DATA SEQUENCE EKLTAKLKEY GLKPTXXXXX XXPLVISEDL NGLTFLRRTV TRDPAGWFGK DATA SEQUENCE LEQSSILRQM YWTRGPNHED PSETMIPHSQ RPIQLMSLLG EAALHGPAFY DATA SEQUENCE SKISKLVIAE XXXXXXDFYV PRQEPMFRWM RFS 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 6 G C 0.000 174.866 174.900 -0.057 0.000 0.946 6 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 7 T N -2.041 112.475 114.554 -0.063 0.000 2.906 7 T HA 0.747 5.104 4.350 0.011 0.000 0.295 7 T C -1.589 173.090 174.700 -0.036 0.000 1.061 7 T CA -1.102 60.970 62.100 -0.046 0.000 1.000 7 T CB 2.924 71.775 68.868 -0.027 0.000 1.103 7 T HN 0.585 nan 8.240 nan 0.000 0.486 8 Y N 1.161 121.349 120.300 -0.187 0.000 2.331 8 Y HA 0.435 4.992 4.550 0.012 0.000 0.326 8 Y C 0.373 176.213 175.900 -0.100 0.000 1.020 8 Y CA -1.097 56.881 58.100 -0.203 0.000 1.136 8 Y CB 0.656 38.921 38.460 -0.324 0.000 1.157 8 Y HN 1.203 nan 8.280 nan 0.000 0.444 9 C N 4.168 123.243 119.300 -0.375 0.000 4.274 9 C HA -0.132 4.334 4.460 0.011 0.000 0.297 9 C C 1.589 176.527 174.990 -0.086 0.000 1.446 9 C CA 1.458 60.328 59.018 -0.247 0.000 2.016 9 C CB -2.167 25.422 27.740 -0.252 0.000 1.273 9 C HN 1.845 nan 8.230 nan 0.000 0.782 10 G N -1.695 107.067 108.800 -0.063 0.000 2.157 10 G HA2 0.214 4.180 3.960 0.011 0.000 0.248 10 G HA3 0.214 4.180 3.960 0.011 0.000 0.248 10 G C -0.087 174.818 174.900 0.008 0.000 0.979 10 G CA 0.563 45.651 45.100 -0.021 0.000 0.650 10 G HN 2.296 nan 8.290 nan 0.000 0.529 11 A N 0.026 122.860 122.820 0.022 0.000 2.340 11 A HA 0.890 5.217 4.320 0.011 0.000 0.331 11 A C -2.586 175.016 177.584 0.031 0.000 1.140 11 A CA -1.705 50.359 52.037 0.045 0.000 0.801 11 A CB 1.523 20.569 19.000 0.078 0.000 1.234 11 A HN 0.052 nan 8.150 nan 0.000 0.469 12 P HA 0.199 nan 4.420 nan 0.000 0.267 12 P C -0.728 176.573 177.300 0.002 0.000 1.205 12 P CA 0.399 63.505 63.100 0.011 0.000 0.765 12 P CB 0.276 31.987 31.700 0.019 0.000 0.828 13 I N 4.051 124.602 120.570 -0.031 0.000 2.352 13 I HA 0.075 4.251 4.170 0.011 0.000 0.290 13 I C 1.539 177.658 176.117 0.003 0.000 1.036 13 I CA -0.082 61.190 61.300 -0.047 0.000 1.336 13 I CB 0.573 38.490 38.000 -0.140 0.000 1.407 13 I HN 0.297 nan 8.210 nan 0.000 0.497 14 L N 5.897 127.135 121.223 0.025 0.000 2.307 14 L HA 0.357 4.703 4.340 0.011 0.000 0.211 14 L C 1.092 177.987 176.870 0.042 0.000 1.099 14 L CA 0.197 55.055 54.840 0.031 0.000 0.816 14 L CB -0.301 41.774 42.059 0.028 0.000 0.952 14 L HN 0.859 nan 8.230 nan 0.000 0.455 15 G N -0.750 108.091 108.800 0.069 0.000 2.344 15 G HA2 0.148 4.115 3.960 0.011 0.000 0.282 15 G HA3 0.148 4.115 3.960 0.011 0.000 0.282 15 G C -3.051 171.912 174.900 0.105 0.000 1.281 15 G CA -0.688 44.459 45.100 0.079 0.000 0.877 15 G HN -0.292 nan 8.290 nan 0.000 0.494 16 P HA 0.455 nan 4.420 nan 0.000 0.274 16 P C 0.344 177.621 177.300 -0.037 0.000 1.246 16 P CA 0.325 63.403 63.100 -0.037 0.000 0.795 16 P CB 1.206 32.871 31.700 -0.058 0.000 1.006 17 G N -0.589 108.148 108.800 -0.105 0.000 2.491 17 G HA2 0.460 4.426 3.960 0.011 0.000 0.327 17 G HA3 0.460 4.426 3.960 0.011 0.000 0.327 17 G C 0.200 175.070 174.900 -0.050 0.000 1.189 17 G CA -0.567 44.497 45.100 -0.061 0.000 0.956 17 G HN 0.524 nan 8.290 nan 0.000 0.491 18 S N -1.426 114.277 115.700 0.005 0.000 2.960 18 S HA 0.528 5.005 4.470 0.011 0.000 0.256 18 S C 0.774 175.350 174.600 -0.040 0.000 1.017 18 S CA 0.373 58.575 58.200 0.003 0.000 1.144 18 S CB 0.223 63.456 63.200 0.056 0.000 1.109 18 S HN 1.149 nan 8.310 nan 0.000 0.638 19 A N 2.943 125.711 122.820 -0.087 0.000 2.483 19 A HA 0.585 4.911 4.320 0.011 0.000 0.238 19 A C -2.301 175.118 177.584 -0.276 0.000 1.070 19 A CA -0.873 50.988 52.037 -0.294 0.000 0.770 19 A CB -0.725 18.175 19.000 -0.166 0.000 1.008 19 A HN 0.331 nan 8.150 nan 0.000 0.497 20 P HA 0.091 nan 4.420 nan 0.000 0.267 20 P C -0.271 176.946 177.300 -0.138 0.000 1.200 20 P CA 0.064 63.044 63.100 -0.200 0.000 0.772 20 P CB 0.393 31.983 31.700 -0.184 0.000 0.855 21 K N 1.575 121.916 120.400 -0.099 0.000 2.440 21 K HA 0.090 4.416 4.320 0.011 0.000 0.270 21 K C 0.242 176.801 176.600 -0.068 0.000 0.980 21 K CA -0.272 55.968 56.287 -0.079 0.000 0.953 21 K CB 0.034 32.495 32.500 -0.065 0.000 0.925 21 K HN 0.393 nan 8.250 nan 0.000 0.497 22 L N 1.569 122.757 121.223 -0.059 0.000 2.490 22 L HA -0.019 4.328 4.340 0.011 0.000 0.274 22 L C 0.948 177.789 176.870 -0.049 0.000 1.201 22 L CA -0.032 54.779 54.840 -0.049 0.000 0.869 22 L CB 0.759 42.794 42.059 -0.040 0.000 1.123 22 L HN 0.613 nan 8.230 nan 0.000 0.484 23 S N 0.838 116.513 115.700 -0.042 0.000 2.549 23 S HA 0.068 4.544 4.470 0.011 0.000 0.283 23 S C 0.960 175.522 174.600 -0.064 0.000 1.320 23 S CA -0.261 57.913 58.200 -0.042 0.000 1.058 23 S CB 0.496 63.681 63.200 -0.025 0.000 0.882 23 S HN 0.757 nan 8.310 nan 0.000 0.498 24 T N 1.851 116.361 114.554 -0.073 0.000 3.176 24 T HA 0.394 4.751 4.350 0.011 0.000 0.263 24 T C 0.115 174.750 174.700 -0.109 0.000 1.021 24 T CA -0.350 61.683 62.100 -0.110 0.000 0.905 24 T CB -0.135 68.666 68.868 -0.110 0.000 1.057 24 T HN 0.522 nan 8.240 nan 0.000 0.558 25 K N 0.395 120.751 120.400 -0.074 0.000 2.352 25 K HA 0.710 5.036 4.320 0.011 0.000 0.240 25 K C -0.827 175.752 176.600 -0.036 0.000 1.017 25 K CA -0.850 55.399 56.287 -0.063 0.000 0.851 25 K CB 2.146 34.635 32.500 -0.020 0.000 1.261 25 K HN 0.044 nan 8.250 nan 0.000 0.451 26 T N -0.200 114.343 114.554 -0.017 0.000 2.906 26 T HA 0.225 4.581 4.350 0.011 0.000 0.295 26 T C 0.022 174.787 174.700 0.108 0.000 1.061 26 T CA -0.767 61.359 62.100 0.044 0.000 1.000 26 T CB 1.038 69.944 68.868 0.064 0.000 1.103 26 T HN 0.699 nan 8.240 nan 0.000 0.486 27 K N 1.890 122.281 120.400 -0.014 0.000 2.404 27 K HA 0.197 4.523 4.320 0.011 0.000 0.194 27 K C -0.457 176.141 176.600 -0.004 0.000 1.023 27 K CA -0.014 56.245 56.287 -0.047 0.000 1.094 27 K CB 0.027 32.369 32.500 -0.263 0.000 0.841 27 K HN 0.335 nan 8.250 nan 0.000 0.523 28 F N 1.318 121.424 119.950 0.259 0.000 2.404 28 F HA 0.342 4.875 4.527 0.011 0.000 0.345 28 F C -0.406 175.722 175.800 0.547 0.000 1.110 28 F CA -0.777 57.426 58.000 0.337 0.000 1.130 28 F CB 0.562 39.544 39.000 -0.029 0.000 1.129 28 F HN -0.057 nan 8.300 nan 0.000 0.500 29 W N 3.113 124.798 121.300 0.642 0.000 2.785 29 W HA 0.554 5.220 4.660 0.010 0.000 0.333 29 W C -0.264 176.589 176.519 0.557 0.000 1.062 29 W CA -1.113 56.560 57.345 0.547 0.000 1.233 29 W CB 0.847 30.408 29.460 0.168 0.000 1.413 29 W HN 0.155 nan 8.180 nan 0.000 0.489 30 R N 1.085 121.888 120.500 0.504 0.000 2.623 30 R HA 0.032 4.379 4.340 0.011 0.000 0.271 30 R C 1.290 177.659 176.300 0.115 0.000 1.043 30 R CA 0.402 56.479 56.100 -0.038 0.000 1.083 30 R CB 0.613 30.805 30.300 -0.180 0.000 0.974 30 R HN 0.699 nan 8.270 nan 0.000 0.436 31 S N -0.530 115.176 115.700 0.010 0.000 2.527 31 S HA -0.010 4.467 4.470 0.011 0.000 0.222 31 S C 0.817 175.424 174.600 0.013 0.000 0.985 31 S CA 0.377 58.601 58.200 0.040 0.000 0.921 31 S CB 0.001 63.202 63.200 0.001 0.000 0.772 31 S HN 0.707 nan 8.310 nan 0.000 0.529 32 S N 0.213 115.909 115.700 -0.006 0.000 2.683 32 S HA 0.408 4.885 4.470 0.011 0.000 0.269 32 S C 0.160 174.760 174.600 -0.000 0.000 1.165 32 S CA -0.048 58.154 58.200 0.004 0.000 0.840 32 S CB 0.564 63.757 63.200 -0.012 0.000 1.169 32 S HN 0.387 nan 8.310 nan 0.000 0.490 33 T N -1.247 113.312 114.554 0.009 0.000 3.122 33 T HA 0.601 4.957 4.350 0.011 0.000 0.250 33 T C 0.814 175.516 174.700 0.003 0.000 1.067 33 T CA 0.287 62.391 62.100 0.007 0.000 0.966 33 T CB -0.552 68.327 68.868 0.018 0.000 1.002 33 T HN 1.276 nan 8.240 nan 0.000 0.542 34 A N 2.934 125.759 122.820 0.008 0.000 2.520 34 A HA 0.499 4.825 4.320 0.011 0.000 0.235 34 A C -2.072 175.521 177.584 0.016 0.000 1.065 34 A CA -1.096 50.954 52.037 0.022 0.000 0.764 34 A CB -0.421 18.606 19.000 0.045 0.000 1.002 34 A HN 0.338 nan 8.150 nan 0.000 0.502 35 P HA 0.182 nan 4.420 nan 0.000 0.268 35 P C -0.601 176.660 177.300 -0.066 0.000 1.204 35 P CA 0.017 63.103 63.100 -0.024 0.000 0.768 35 P CB 0.307 31.994 31.700 -0.020 0.000 0.842 36 L N 5.671 126.823 121.223 -0.118 0.000 2.410 36 L HA 0.177 4.524 4.340 0.011 0.000 0.273 36 L C -1.726 175.005 176.870 -0.231 0.000 1.144 36 L CA -1.727 52.962 54.840 -0.252 0.000 0.863 36 L CB -0.012 41.958 42.059 -0.149 0.000 1.140 36 L HN 0.247 nan 8.230 nan 0.000 0.463 37 P HA 0.045 nan 4.420 nan 0.000 0.264 37 P C -2.412 174.815 177.300 -0.122 0.000 1.183 37 P CA -0.764 62.214 63.100 -0.203 0.000 0.763 37 P CB -0.156 31.401 31.700 -0.239 0.000 0.807 38 P HA 0.026 nan 4.420 nan 0.000 0.262 38 P C 1.048 178.348 177.300 0.001 0.000 1.182 38 P CA 1.400 64.484 63.100 -0.025 0.000 0.761 38 P CB 0.064 31.753 31.700 -0.018 0.000 0.795 39 G N 1.705 110.527 108.800 0.037 0.000 2.217 39 G HA2 -0.232 3.734 3.960 0.011 0.000 0.246 39 G HA3 -0.232 3.734 3.960 0.011 0.000 0.246 39 G C 0.378 175.366 174.900 0.147 0.000 0.990 39 G CA 0.060 45.213 45.100 0.087 0.000 0.627 39 G HN 0.597 nan 8.290 nan 0.000 0.522 40 T N 2.205 116.817 114.554 0.096 0.000 2.928 40 T HA 0.372 4.729 4.350 0.011 0.000 0.305 40 T C 0.432 175.329 174.700 0.328 0.000 1.035 40 T CA 0.055 62.238 62.100 0.138 0.000 1.145 40 T CB 0.548 69.424 68.868 0.013 0.000 0.963 40 T HN 0.179 nan 8.240 nan 0.000 0.545 41 Y N 2.312 122.670 120.300 0.096 0.000 2.550 41 Y HA 0.213 4.769 4.550 0.011 0.000 0.343 41 Y C 1.273 177.194 175.900 0.034 0.000 1.245 41 Y CA -0.592 57.522 58.100 0.023 0.000 1.462 41 Y CB 0.213 38.630 38.460 -0.071 0.000 1.340 41 Y HN 0.645 nan 8.280 nan 0.000 0.604 42 E N 2.371 122.586 120.200 0.025 0.000 2.416 42 E HA 0.392 4.748 4.350 0.011 0.000 0.273 42 E C -2.813 173.557 176.600 -0.383 0.000 0.935 42 E CA -2.446 53.870 56.400 -0.141 0.000 0.784 42 E CB 1.901 31.684 29.700 0.137 0.000 1.301 42 E HN 0.234 nan 8.360 nan 0.000 0.454 43 P HA 0.019 nan 4.420 nan 0.000 0.268 43 P C -0.888 176.298 177.300 -0.190 0.000 1.205 43 P CA 0.127 63.009 63.100 -0.364 0.000 0.771 43 P CB 0.483 32.039 31.700 -0.241 0.000 0.858 44 A N 3.753 126.492 122.820 -0.134 0.000 2.547 44 A HA -0.011 4.315 4.320 0.011 0.000 0.233 44 A C -0.093 177.475 177.584 -0.028 0.000 1.067 44 A CA 0.016 52.009 52.037 -0.074 0.000 0.763 44 A CB -0.654 18.326 19.000 -0.034 0.000 1.007 44 A HN 0.556 nan 8.150 nan 0.000 0.506 45 Y N 0.847 121.060 120.300 -0.145 0.000 2.904 45 Y HA 0.047 4.603 4.550 0.011 0.000 0.336 45 Y C 0.758 176.604 175.900 -0.090 0.000 1.263 45 Y CA 0.812 58.833 58.100 -0.132 0.000 1.547 45 Y CB 0.227 38.612 38.460 -0.125 0.000 1.272 45 Y HN 0.455 nan 8.280 nan 0.000 0.596 46 L N 5.519 126.369 121.223 -0.621 0.000 2.693 46 L HA 0.362 4.709 4.340 0.011 0.000 0.235 46 L C 1.070 177.562 176.870 -0.630 0.000 1.127 46 L CA 0.392 54.942 54.840 -0.482 0.000 0.914 46 L CB -0.542 41.335 42.059 -0.304 0.000 1.193 46 L HN 1.034 nan 8.230 nan 0.000 0.502 47 G N -0.344 107.685 108.800 -1.286 0.000 2.466 47 G HA2 -0.157 3.809 3.960 0.011 0.000 0.316 47 G HA3 -0.157 3.809 3.960 0.011 0.000 0.316 47 G C 0.538 175.170 174.900 -0.448 0.000 1.270 47 G CA -0.456 44.190 45.100 -0.757 0.000 0.982 47 G HN 0.058 nan 8.290 nan 0.000 0.506 48 G N -0.499 108.231 108.800 -0.118 0.000 2.501 48 G HA2 0.027 3.994 3.960 0.011 0.000 0.220 48 G HA3 0.027 3.994 3.960 0.011 0.000 0.220 48 G C 1.185 176.068 174.900 -0.029 0.000 1.114 48 G CA 1.582 46.683 45.100 0.001 0.000 0.757 48 G HN 0.698 nan 8.290 nan 0.000 0.559 49 K N 0.424 120.770 120.400 -0.090 0.000 2.440 49 K HA 0.090 4.416 4.320 0.011 0.000 0.206 49 K C -0.247 176.297 176.600 -0.095 0.000 1.025 49 K CA -0.450 55.794 56.287 -0.071 0.000 1.135 49 K CB 0.602 33.063 32.500 -0.066 0.000 0.856 49 K HN 0.081 nan 8.250 nan 0.000 0.502 50 D N 3.026 123.340 120.400 -0.144 0.000 2.472 50 D HA -0.025 4.622 4.640 0.011 0.000 0.248 50 D C -1.399 174.877 176.300 -0.041 0.000 1.174 50 D CA -1.394 52.521 54.000 -0.141 0.000 0.883 50 D CB 1.256 41.932 40.800 -0.206 0.000 1.149 50 D HN 0.027 nan 8.370 nan 0.000 0.488 51 P HA -0.075 nan 4.420 nan 0.000 0.228 51 P C 0.776 178.103 177.300 0.045 0.000 1.151 51 P CA 0.699 63.798 63.100 -0.002 0.000 0.770 51 P CB 0.311 31.999 31.700 -0.021 0.000 0.786 52 R N -0.888 119.652 120.500 0.067 0.000 2.254 52 R HA 0.205 4.552 4.340 0.011 0.000 0.195 52 R C 0.226 176.643 176.300 0.194 0.000 0.957 52 R CA 0.285 56.478 56.100 0.156 0.000 1.024 52 R CB 0.449 30.853 30.300 0.173 0.000 0.952 52 R HN 0.044 nan 8.270 nan 0.000 0.484 53 V N 1.323 121.321 119.914 0.141 0.000 2.686 53 V HA 0.249 4.375 4.120 0.011 0.000 0.306 53 V C -0.699 175.468 176.094 0.122 0.000 1.065 53 V CA -1.059 61.333 62.300 0.154 0.000 0.894 53 V CB 2.248 34.188 31.823 0.194 0.000 1.004 53 V HN 0.016 nan 8.190 nan 0.000 0.424 54 K N 2.697 123.153 120.400 0.093 0.000 2.253 54 K HA 0.568 4.894 4.320 0.011 0.000 0.277 54 K C 0.865 177.501 176.600 0.061 0.000 1.053 54 K CA 0.207 56.534 56.287 0.067 0.000 0.892 54 K CB 1.401 33.930 32.500 0.050 0.000 1.102 54 K HN 1.148 nan 8.250 nan 0.000 0.469 55 G N 2.573 111.411 108.800 0.062 0.000 2.295 55 G HA2 -0.246 3.721 3.960 0.011 0.000 0.287 55 G HA3 -0.246 3.721 3.960 0.011 0.000 0.287 55 G C 0.407 175.341 174.900 0.057 0.000 1.055 55 G CA 0.035 45.167 45.100 0.053 0.000 0.922 55 G HN 0.813 nan 8.290 nan 0.000 0.503 56 G N -0.053 108.808 108.800 0.103 0.000 2.563 56 G HA2 0.749 4.716 3.960 0.011 0.000 0.283 56 G HA3 0.749 4.716 3.960 0.011 0.000 0.283 56 G C -1.095 173.863 174.900 0.095 0.000 1.309 56 G CA -0.372 44.762 45.100 0.057 0.000 1.022 56 G HN 0.394 nan 8.290 nan 0.000 0.501 57 P HA 0.195 nan 4.420 nan 0.000 0.274 57 P C 0.271 177.683 177.300 0.187 0.000 1.246 57 P CA -0.299 62.841 63.100 0.065 0.000 0.795 57 P CB 1.001 32.695 31.700 -0.011 0.000 1.006 58 S N 0.588 116.358 115.700 0.117 0.000 2.600 58 S HA 0.122 4.599 4.470 0.011 0.000 0.265 58 S C 1.529 176.205 174.600 0.126 0.000 1.325 58 S CA -0.611 57.651 58.200 0.104 0.000 1.002 58 S CB -0.015 63.221 63.200 0.060 0.000 0.921 58 S HN 0.376 nan 8.310 nan 0.000 0.554 59 L N 0.594 121.865 121.223 0.080 0.000 2.201 59 L HA -0.121 4.226 4.340 0.011 0.000 0.212 59 L C 2.743 179.646 176.870 0.056 0.000 1.105 59 L CA 1.034 55.914 54.840 0.067 0.000 0.775 59 L CB -0.636 41.425 42.059 0.003 0.000 0.913 59 L HN 0.673 nan 8.230 nan 0.000 0.440 60 Q N -0.348 119.485 119.800 0.054 0.000 2.084 60 Q HA -0.258 4.088 4.340 0.011 0.000 0.202 60 Q C 2.134 178.183 176.000 0.082 0.000 0.978 60 Q CA 1.490 57.338 55.803 0.076 0.000 0.844 60 Q CB -0.256 28.536 28.738 0.090 0.000 0.898 60 Q HN 0.326 nan 8.270 nan 0.000 0.426 61 Q N -0.030 119.808 119.800 0.064 0.000 2.079 61 Q HA -0.087 4.259 4.340 0.011 0.000 0.200 61 Q C 1.848 177.860 176.000 0.021 0.000 0.974 61 Q CA 1.318 57.141 55.803 0.034 0.000 0.840 61 Q CB -0.211 28.544 28.738 0.028 0.000 0.898 61 Q HN 0.257 nan 8.270 nan 0.000 0.430 62 V N 0.745 120.684 119.914 0.042 0.000 2.332 62 V HA -0.306 3.820 4.120 0.011 0.000 0.248 62 V C 2.401 178.507 176.094 0.021 0.000 1.055 62 V CA 2.170 64.490 62.300 0.033 0.000 1.038 62 V CB -0.667 31.204 31.823 0.080 0.000 0.651 62 V HN 0.545 nan 8.190 nan 0.000 0.450 63 M N -0.573 119.042 119.600 0.025 0.000 2.117 63 M HA -0.181 4.306 4.480 0.011 0.000 0.262 63 M C 2.482 178.781 176.300 -0.002 0.000 1.065 63 M CA 1.777 57.080 55.300 0.005 0.000 1.114 63 M CB -0.217 32.386 32.600 0.004 0.000 1.361 63 M HN 0.158 nan 8.290 nan 0.000 0.408 64 R N 0.360 120.860 120.500 -0.002 0.000 2.096 64 R HA -0.193 4.154 4.340 0.011 0.000 0.240 64 R C 1.674 177.945 176.300 -0.049 0.000 1.139 64 R CA 1.963 58.022 56.100 -0.070 0.000 0.952 64 R CB -0.732 29.485 30.300 -0.138 0.000 0.854 64 R HN 0.474 nan 8.270 nan 0.000 0.436 65 D N 0.179 120.563 120.400 -0.027 0.000 2.149 65 D HA -0.154 4.493 4.640 0.011 0.000 0.198 65 D C 2.039 178.351 176.300 0.021 0.000 0.990 65 D CA 1.121 55.113 54.000 -0.014 0.000 0.839 65 D CB -0.052 40.738 40.800 -0.016 0.000 0.948 65 D HN 0.195 nan 8.370 nan 0.000 0.460 66 Q N -0.270 119.552 119.800 0.037 0.000 2.187 66 Q HA 0.073 4.420 4.340 0.011 0.000 0.199 66 Q C 2.548 178.661 176.000 0.187 0.000 0.957 66 Q CA 0.262 56.123 55.803 0.097 0.000 0.857 66 Q CB -0.090 28.693 28.738 0.075 0.000 0.929 66 Q HN 0.371 nan 8.270 nan 0.000 0.453 67 L N 0.358 121.640 121.223 0.100 0.000 2.156 67 L HA -0.104 4.242 4.340 0.011 0.000 0.208 67 L C 2.300 179.296 176.870 0.209 0.000 1.095 67 L CA 0.842 55.761 54.840 0.132 0.000 0.770 67 L CB -0.238 41.813 42.059 -0.012 0.000 0.914 67 L HN 0.108 nan 8.230 nan 0.000 0.439 68 K N 0.064 120.521 120.400 0.095 0.000 2.074 68 K HA -0.192 4.134 4.320 0.011 0.000 0.209 68 K C -0.488 176.162 176.600 0.084 0.000 1.048 68 K CA 1.664 57.984 56.287 0.055 0.000 0.926 68 K CB -1.051 31.447 32.500 -0.004 0.000 0.713 68 K HN 0.250 nan 8.250 nan 0.000 0.444 69 P HA -0.134 nan 4.420 nan 0.000 0.222 69 P C 0.657 177.932 177.300 -0.043 0.000 1.147 69 P CA 1.115 64.208 63.100 -0.013 0.000 0.790 69 P CB 0.022 31.677 31.700 -0.075 0.000 0.780 70 F N -0.560 119.404 119.950 0.024 0.000 2.502 70 F HA -0.061 4.474 4.527 0.013 0.000 0.298 70 F C 2.021 177.830 175.800 0.015 0.000 1.111 70 F CA 1.554 59.575 58.000 0.035 0.000 1.445 70 F CB -1.015 38.070 39.000 0.141 0.000 1.081 70 F HN 0.016 nan 8.300 nan 0.000 0.558 71 T N -3.890 110.763 114.554 0.165 0.000 3.023 71 T HA 0.186 4.542 4.350 0.011 0.000 0.253 71 T C 0.532 175.250 174.700 0.030 0.000 1.038 71 T CA -0.238 61.916 62.100 0.090 0.000 0.962 71 T CB -0.197 68.716 68.868 0.075 0.000 1.018 71 T HN 0.075 nan 8.240 nan 0.000 0.521 72 E N 2.367 122.571 120.200 0.007 0.000 2.391 72 E HA 0.322 4.678 4.350 0.011 0.000 0.255 72 E C -2.460 174.120 176.600 -0.033 0.000 1.187 72 E CA -2.066 54.322 56.400 -0.020 0.000 0.941 72 E CB 0.114 29.793 29.700 -0.035 0.000 1.010 72 E HN 0.214 nan 8.360 nan 0.000 0.458 73 P HA -0.002 nan 4.420 nan 0.000 0.266 73 P C -0.626 176.639 177.300 -0.058 0.000 1.195 73 P CA 0.196 63.272 63.100 -0.039 0.000 0.768 73 P CB 0.532 32.212 31.700 -0.033 0.000 0.838 74 R N 1.469 121.932 120.500 -0.061 0.000 2.615 74 R HA 0.386 4.732 4.340 0.011 0.000 0.270 74 R C 1.139 177.401 176.300 -0.065 0.000 1.081 74 R CA -0.205 55.847 56.100 -0.081 0.000 1.154 74 R CB -0.150 30.100 30.300 -0.084 0.000 1.063 74 R HN 0.603 nan 8.270 nan 0.000 0.519 75 G N 0.839 109.597 108.800 -0.070 0.000 2.611 75 G HA2 0.067 4.034 3.960 0.011 0.000 0.273 75 G HA3 0.067 4.034 3.960 0.011 0.000 0.273 75 G C -0.457 174.434 174.900 -0.015 0.000 1.305 75 G CA -0.509 44.572 45.100 -0.031 0.000 1.010 75 G HN 0.313 nan 8.290 nan 0.000 0.509 76 K N 1.094 121.513 120.400 0.030 0.000 2.326 76 K HA 0.200 4.526 4.320 0.011 0.000 0.275 76 K C -2.264 174.348 176.600 0.021 0.000 1.018 76 K CA -1.155 55.153 56.287 0.036 0.000 0.962 76 K CB 1.004 33.545 32.500 0.069 0.000 0.953 76 K HN 0.178 nan 8.250 nan 0.000 0.475 77 P HA 0.091 nan 4.420 nan 0.000 0.268 77 P C -2.489 174.727 177.300 -0.140 0.000 1.205 77 P CA -1.193 61.835 63.100 -0.121 0.000 0.771 77 P CB -0.081 31.565 31.700 -0.090 0.000 0.858 78 P HA 0.008 nan 4.420 nan 0.000 0.267 78 P C -0.087 177.159 177.300 -0.090 0.000 1.200 78 P CA 0.036 62.943 63.100 -0.322 0.000 0.772 78 P CB 0.281 31.664 31.700 -0.528 0.000 0.855 79 K N 5.191 125.599 120.400 0.014 0.000 2.473 79 K HA -0.074 4.252 4.320 0.011 0.000 0.277 79 K C -1.515 175.077 176.600 -0.013 0.000 1.052 79 K CA -0.689 55.606 56.287 0.014 0.000 1.114 79 K CB -0.106 32.420 32.500 0.043 0.000 0.869 79 K HN 0.278 nan 8.250 nan 0.000 0.481 80 P HA -0.275 nan 4.420 nan 0.000 0.217 80 P C 1.064 178.353 177.300 -0.018 0.000 1.158 80 P CA 1.861 64.945 63.100 -0.026 0.000 0.887 80 P CB 0.123 31.811 31.700 -0.019 0.000 0.792 81 S N -1.796 113.901 115.700 -0.006 0.000 2.406 81 S HA -0.079 4.397 4.470 0.011 0.000 0.228 81 S C 1.940 176.542 174.600 0.003 0.000 1.020 81 S CA 1.173 59.373 58.200 -0.001 0.000 0.965 81 S CB -1.544 61.659 63.200 0.005 0.000 0.798 81 S HN -0.032 nan 8.310 nan 0.000 0.488 82 V N 1.619 121.538 119.914 0.009 0.000 2.379 82 V HA -0.026 4.101 4.120 0.011 0.000 0.245 82 V C 2.446 178.540 176.094 0.000 0.000 1.044 82 V CA 1.434 63.745 62.300 0.020 0.000 1.036 82 V CB -0.870 30.980 31.823 0.045 0.000 0.664 82 V HN 0.441 nan 8.190 nan 0.000 0.453 83 L N 0.702 121.909 121.223 -0.026 0.000 2.046 83 L HA -0.158 4.188 4.340 0.011 0.000 0.208 83 L C 2.428 179.272 176.870 -0.042 0.000 1.077 83 L CA 2.304 57.112 54.840 -0.052 0.000 0.747 83 L CB -0.710 41.300 42.059 -0.082 0.000 0.896 83 L HN 0.415 nan 8.230 nan 0.000 0.432 84 E N -0.120 120.061 120.200 -0.031 0.000 2.051 84 E HA -0.191 4.165 4.350 0.011 0.000 0.192 84 E C 2.099 178.686 176.600 -0.022 0.000 0.991 84 E CA 1.657 58.041 56.400 -0.026 0.000 0.799 84 E CB -0.420 29.269 29.700 -0.019 0.000 0.748 84 E HN 0.524 nan 8.360 nan 0.000 0.449 85 A N 0.725 123.539 122.820 -0.010 0.000 1.933 85 A HA -0.020 4.306 4.320 0.011 0.000 0.218 85 A C 2.444 180.023 177.584 -0.008 0.000 1.175 85 A CA 2.050 54.087 52.037 -0.001 0.000 0.628 85 A CB -1.007 18.003 19.000 0.016 0.000 0.814 85 A HN 0.399 nan 8.150 nan 0.000 0.444 86 A N -0.055 122.757 122.820 -0.014 0.000 1.902 86 A HA -0.178 4.148 4.320 0.011 0.000 0.217 86 A C 2.128 179.649 177.584 -0.106 0.000 1.181 86 A CA 2.030 54.046 52.037 -0.036 0.000 0.623 86 A CB -0.491 18.494 19.000 -0.025 0.000 0.818 86 A HN 0.574 nan 8.150 nan 0.000 0.443 87 K N 0.015 120.360 120.400 -0.092 0.000 2.009 87 K HA -0.218 4.108 4.320 0.011 0.000 0.210 87 K C 2.018 178.564 176.600 -0.089 0.000 1.049 87 K CA 1.942 58.167 56.287 -0.104 0.000 0.929 87 K CB -0.236 32.225 32.500 -0.065 0.000 0.714 87 K HN 0.437 nan 8.250 nan 0.000 0.440 88 K N -0.250 120.120 120.400 -0.051 0.000 2.103 88 K HA -0.116 4.211 4.320 0.011 0.000 0.207 88 K C 2.127 178.709 176.600 -0.029 0.000 1.048 88 K CA 1.956 58.227 56.287 -0.027 0.000 0.930 88 K CB -0.158 32.334 32.500 -0.012 0.000 0.716 88 K HN 0.243 nan 8.250 nan 0.000 0.444 89 T N 1.567 116.095 114.554 -0.044 0.000 2.746 89 T HA -0.086 4.271 4.350 0.011 0.000 0.267 89 T C 1.872 176.513 174.700 -0.098 0.000 1.039 89 T CA 1.075 63.157 62.100 -0.029 0.000 1.142 89 T CB -0.138 68.737 68.868 0.011 0.000 0.866 89 T HN 0.142 nan 8.240 nan 0.000 0.444 90 I N 0.507 120.911 120.570 -0.278 0.000 2.226 90 I HA -0.124 4.053 4.170 0.011 0.000 0.245 90 I C 2.213 178.189 176.117 -0.236 0.000 1.100 90 I CA 1.226 62.194 61.300 -0.555 0.000 1.374 90 I CB -0.397 37.044 38.000 -0.932 0.000 1.057 90 I HN 0.218 nan 8.210 nan 0.000 0.413 91 I N 0.970 121.507 120.570 -0.056 0.000 2.208 91 I HA -0.334 3.843 4.170 0.011 0.000 0.245 91 I C 2.236 178.452 176.117 0.165 0.000 1.097 91 I CA 1.377 62.783 61.300 0.177 0.000 1.363 91 I CB -0.577 37.516 38.000 0.156 0.000 1.051 91 I HN 0.323 nan 8.210 nan 0.000 0.413 92 N N 0.573 119.316 118.700 0.071 0.000 2.084 92 N HA -0.133 4.614 4.740 0.011 0.000 0.190 92 N C 1.957 177.504 175.510 0.061 0.000 1.030 92 N CA 1.264 54.356 53.050 0.069 0.000 0.849 92 N CB -0.670 37.845 38.487 0.047 0.000 1.012 92 N HN 0.173 nan 8.380 nan 0.000 0.423 93 V N 2.005 121.956 119.914 0.061 0.000 2.255 93 V HA -0.208 3.918 4.120 0.011 0.000 0.247 93 V C 2.455 178.570 176.094 0.035 0.000 1.051 93 V CA 1.377 63.738 62.300 0.102 0.000 1.018 93 V CB -0.655 31.339 31.823 0.286 0.000 0.641 93 V HN 0.234 nan 8.190 nan 0.000 0.445 94 L N -0.511 120.682 121.223 -0.050 0.000 2.046 94 L HA -0.199 4.148 4.340 0.011 0.000 0.208 94 L C 2.605 179.348 176.870 -0.211 0.000 1.077 94 L CA 1.737 56.413 54.840 -0.272 0.000 0.747 94 L CB -0.705 40.896 42.059 -0.763 0.000 0.896 94 L HN 0.376 nan 8.230 nan 0.000 0.432 95 E N -0.083 120.132 120.200 0.025 0.000 2.118 95 E HA -0.274 4.083 4.350 0.011 0.000 0.195 95 E C 2.145 178.778 176.600 0.055 0.000 0.992 95 E CA 1.229 57.731 56.400 0.169 0.000 0.804 95 E CB -0.028 29.806 29.700 0.223 0.000 0.741 95 E HN 0.573 nan 8.360 nan 0.000 0.458 96 Q N -0.821 118.989 119.800 0.017 0.000 2.435 96 Q HA -0.016 4.330 4.340 0.011 0.000 0.207 96 Q C 1.385 177.355 176.000 -0.051 0.000 0.956 96 Q CA 0.963 56.764 55.803 -0.002 0.000 0.917 96 Q CB 0.548 29.292 28.738 0.010 0.000 0.997 96 Q HN 0.149 nan 8.270 nan 0.000 0.497 97 T N 0.280 114.765 114.554 -0.115 0.000 3.114 97 T HA 0.185 4.541 4.350 0.011 0.000 0.240 97 T C 0.939 175.357 174.700 -0.469 0.000 0.983 97 T CA -0.072 61.886 62.100 -0.236 0.000 1.151 97 T CB 0.264 69.002 68.868 -0.217 0.000 0.974 97 T HN 0.247 nan 8.240 nan 0.000 0.442 98 I N 0.004 120.337 120.570 -0.395 0.000 2.934 98 I HA 0.585 4.761 4.170 0.011 0.000 0.315 98 I C -0.963 175.085 176.117 -0.114 0.000 0.997 98 I CA -0.935 60.130 61.300 -0.393 0.000 1.184 98 I CB 1.052 38.910 38.000 -0.237 0.000 1.400 98 I HN -0.068 nan 8.210 nan 0.000 0.549 99 D N 1.620 122.028 120.400 0.013 0.000 2.467 99 D HA 0.436 5.083 4.640 0.011 0.000 0.245 99 D C -2.619 173.747 176.300 0.109 0.000 1.038 99 D CA -1.246 52.801 54.000 0.079 0.000 1.038 99 D CB 1.260 42.129 40.800 0.115 0.000 1.278 99 D HN 0.368 nan 8.370 nan 0.000 0.564 100 P HA 0.152 nan 4.420 nan 0.000 0.266 100 P C -2.279 175.094 177.300 0.122 0.000 1.215 100 P CA -0.593 62.578 63.100 0.118 0.000 0.763 100 P CB -0.222 31.536 31.700 0.097 0.000 0.806 101 P HA 0.190 nan 4.420 nan 0.000 0.277 101 P C -0.536 176.846 177.300 0.137 0.000 1.240 101 P CA -0.256 62.920 63.100 0.127 0.000 0.798 101 P CB 0.757 32.521 31.700 0.107 0.000 0.979 102 D N 1.416 121.920 120.400 0.173 0.000 2.423 102 D HA 0.071 4.718 4.640 0.011 0.000 0.238 102 D C 0.488 176.940 176.300 0.253 0.000 1.142 102 D CA 0.336 54.465 54.000 0.215 0.000 0.884 102 D CB 0.641 41.602 40.800 0.269 0.000 1.199 102 D HN 0.223 nan 8.370 nan 0.000 0.438 103 K N 0.873 121.414 120.400 0.234 0.000 2.295 103 K HA 0.157 4.484 4.320 0.011 0.000 0.270 103 K C -0.436 176.420 176.600 0.427 0.000 1.011 103 K CA -0.223 56.218 56.287 0.257 0.000 0.953 103 K CB 0.711 33.328 32.500 0.194 0.000 0.956 103 K HN 0.309 nan 8.250 nan 0.000 0.477 104 W N 1.764 123.089 121.300 0.040 0.000 2.417 104 W HA 0.190 4.852 4.660 0.004 0.000 0.315 104 W C 0.349 176.884 176.519 0.028 0.000 1.045 104 W CA -0.857 56.499 57.345 0.019 0.000 1.221 104 W CB 1.075 30.525 29.460 -0.016 0.000 1.309 104 W HN 0.621 nan 8.180 nan 0.000 0.453 105 S N 2.071 117.883 115.700 0.187 0.000 2.641 105 S HA 0.163 4.640 4.470 0.011 0.000 0.261 105 S C 0.900 175.619 174.600 0.199 0.000 1.257 105 S CA -0.304 58.000 58.200 0.174 0.000 0.983 105 S CB 0.504 63.774 63.200 0.117 0.000 0.990 105 S HN 0.390 nan 8.310 nan 0.000 0.572 106 F N 1.439 121.431 119.950 0.072 0.000 2.134 106 F HA 0.007 4.547 4.527 0.021 0.000 0.299 106 F C 2.456 178.302 175.800 0.077 0.000 1.097 106 F CA 1.472 59.517 58.000 0.074 0.000 1.264 106 F CB -1.231 37.820 39.000 0.086 0.000 1.001 106 F HN 0.711 nan 8.300 nan 0.000 0.479 107 A N -0.093 122.703 122.820 -0.040 0.000 1.902 107 A HA -0.227 4.099 4.320 0.011 0.000 0.217 107 A C 2.161 179.652 177.584 -0.156 0.000 1.181 107 A CA 1.788 53.731 52.037 -0.156 0.000 0.623 107 A CB -0.890 18.076 19.000 -0.057 0.000 0.818 107 A HN 0.581 nan 8.150 nan 0.000 0.443 108 Q N -0.646 119.068 119.800 -0.144 0.000 2.084 108 Q HA -0.099 4.248 4.340 0.011 0.000 0.202 108 Q C 2.444 178.283 176.000 -0.268 0.000 0.978 108 Q CA 1.447 57.077 55.803 -0.288 0.000 0.844 108 Q CB -0.405 28.078 28.738 -0.425 0.000 0.898 108 Q HN 0.689 nan 8.270 nan 0.000 0.426 109 A N 0.249 123.037 122.820 -0.054 0.000 1.877 109 A HA -0.221 4.105 4.320 0.011 0.000 0.216 109 A C 2.330 179.916 177.584 0.004 0.000 1.186 109 A CA 1.492 53.596 52.037 0.111 0.000 0.620 109 A CB -1.063 18.030 19.000 0.155 0.000 0.822 109 A HN 0.524 nan 8.150 nan 0.000 0.443 110 C N -0.996 118.231 119.300 -0.121 0.000 2.429 110 C HA 0.046 4.513 4.460 0.011 0.000 0.277 110 C C 3.316 178.154 174.990 -0.253 0.000 1.262 110 C CA 0.773 59.720 59.018 -0.118 0.000 1.733 110 C CB -1.411 26.196 27.740 -0.222 0.000 2.010 110 C HN 0.702 nan 8.230 nan 0.000 0.483 111 A N 1.202 123.924 122.820 -0.163 0.000 1.972 111 A HA -0.156 4.170 4.320 0.011 0.000 0.219 111 A C 2.289 179.746 177.584 -0.211 0.000 1.169 111 A CA 2.207 54.149 52.037 -0.157 0.000 0.635 111 A CB -0.783 18.171 19.000 -0.077 0.000 0.810 111 A HN 0.722 nan 8.150 nan 0.000 0.446 112 S N -0.371 115.232 115.700 -0.161 0.000 2.423 112 S HA 0.081 4.557 4.470 0.011 0.000 0.231 112 S C 0.790 175.370 174.600 -0.034 0.000 1.014 112 S CA 0.136 58.292 58.200 -0.073 0.000 0.965 112 S CB -0.755 62.481 63.200 0.060 0.000 0.785 112 S HN 0.403 nan 8.310 nan 0.000 0.495 113 L N 2.235 123.413 121.223 -0.075 0.000 2.439 113 L HA 0.287 4.634 4.340 0.011 0.000 0.269 113 L C 0.381 177.182 176.870 -0.114 0.000 1.179 113 L CA -0.459 54.356 54.840 -0.043 0.000 0.828 113 L CB 0.099 42.170 42.059 0.019 0.000 1.106 113 L HN 0.167 nan 8.230 nan 0.000 0.467 114 D N 2.265 122.637 120.400 -0.047 0.000 2.338 114 D HA 0.006 4.652 4.640 0.011 0.000 0.255 114 D C 0.474 176.726 176.300 -0.080 0.000 1.237 114 D CA -0.104 53.863 54.000 -0.055 0.000 0.883 114 D CB 0.975 41.776 40.800 0.001 0.000 1.087 114 D HN 0.283 nan 8.370 nan 0.000 0.485 115 K N 2.007 122.317 120.400 -0.150 0.000 2.487 115 K HA -0.005 4.322 4.320 0.011 0.000 0.192 115 K C 1.550 178.127 176.600 -0.039 0.000 1.027 115 K CA 0.315 56.512 56.287 -0.150 0.000 1.054 115 K CB -0.250 32.052 32.500 -0.330 0.000 0.824 115 K HN 0.521 nan 8.250 nan 0.000 0.510 116 T N -1.845 112.696 114.554 -0.021 0.000 3.100 116 T HA 0.006 4.362 4.350 0.011 0.000 0.253 116 T C 0.995 175.709 174.700 0.023 0.000 1.118 116 T CA 0.058 62.162 62.100 0.007 0.000 1.058 116 T CB -0.210 68.660 68.868 0.004 0.000 0.953 116 T HN 0.197 nan 8.240 nan 0.000 0.515 117 T N -0.844 113.726 114.554 0.028 0.000 2.938 117 T HA 0.627 4.983 4.350 0.011 0.000 0.285 117 T C -0.002 174.730 174.700 0.054 0.000 1.028 117 T CA -0.756 61.370 62.100 0.044 0.000 1.005 117 T CB 1.574 70.472 68.868 0.050 0.000 1.157 117 T HN 0.072 nan 8.240 nan 0.000 0.550 118 S N 0.097 115.838 115.700 0.068 0.000 2.579 118 S HA 0.203 4.680 4.470 0.011 0.000 0.275 118 S C 1.522 176.156 174.600 0.056 0.000 1.345 118 S CA -0.095 58.153 58.200 0.079 0.000 1.031 118 S CB 0.137 63.406 63.200 0.115 0.000 0.892 118 S HN 0.977 nan 8.310 nan 0.000 0.529 119 S N 3.326 119.045 115.700 0.033 0.000 2.603 119 S HA 0.347 4.823 4.470 0.011 0.000 0.220 119 S C 1.284 175.859 174.600 -0.043 0.000 0.967 119 S CA 0.338 58.521 58.200 -0.027 0.000 0.920 119 S CB -1.248 61.917 63.200 -0.058 0.000 0.773 119 S HN 1.745 nan 8.310 nan 0.000 0.529 120 G N 1.439 110.240 108.800 0.002 0.000 2.601 120 G HA2 -0.303 3.664 3.960 0.011 0.000 0.252 120 G HA3 -0.303 3.664 3.960 0.011 0.000 0.252 120 G C -0.287 174.390 174.900 -0.370 0.000 1.294 120 G CA 0.106 45.199 45.100 -0.013 0.000 0.912 120 G HN 0.980 nan 8.290 nan 0.000 0.574 121 H N 2.542 121.383 119.070 -0.382 0.000 2.815 121 H HA 0.421 4.976 4.556 -0.002 0.000 0.350 121 H C -0.769 174.308 175.328 -0.419 0.000 1.080 121 H CA -0.250 55.497 56.048 -0.500 0.000 1.433 121 H CB 1.437 31.088 29.762 -0.186 0.000 1.432 121 H HN 0.277 nan 8.280 nan 0.000 0.592 122 P HA 0.011 nan 4.420 nan 0.000 0.264 122 P C 0.395 177.184 177.300 -0.852 0.000 1.259 122 P CA 0.702 63.013 63.100 -1.314 0.000 0.841 122 P CB 0.631 31.570 31.700 -1.268 0.000 1.232 123 H N -0.886 117.918 119.070 -0.443 0.000 2.497 123 H HA 0.073 4.627 4.556 -0.003 0.000 0.282 123 H C 0.328 175.598 175.328 -0.097 0.000 1.003 123 H CA 0.574 56.496 56.048 -0.210 0.000 1.307 123 H CB -0.670 29.009 29.762 -0.139 0.000 1.437 123 H HN 0.270 nan 8.280 nan 0.000 0.544 124 H N -0.527 118.568 119.070 0.041 0.000 2.626 124 H HA -0.143 4.425 4.556 0.021 0.000 0.317 124 H C -0.014 175.343 175.328 0.048 0.000 1.140 124 H CA 0.763 56.833 56.048 0.036 0.000 1.134 124 H CB -2.205 27.568 29.762 0.018 0.000 1.486 124 H HN 0.363 nan 8.280 nan 0.000 0.417 125 M N 0.180 119.850 119.600 0.118 0.000 2.404 125 M HA 0.274 4.761 4.480 0.011 0.000 0.338 125 M C 1.027 177.377 176.300 0.083 0.000 1.150 125 M CA -0.553 54.803 55.300 0.095 0.000 1.016 125 M CB 2.440 35.084 32.600 0.073 0.000 1.672 125 M HN 0.128 nan 8.290 nan 0.000 0.448 126 R N 2.315 122.863 120.500 0.080 0.000 2.480 126 R HA -0.020 4.327 4.340 0.011 0.000 0.303 126 R C 0.540 176.898 176.300 0.096 0.000 0.985 126 R CA 0.566 56.712 56.100 0.076 0.000 1.051 126 R CB 0.511 30.851 30.300 0.067 0.000 0.935 126 R HN 0.698 nan 8.270 nan 0.000 0.410 127 K N 2.882 123.341 120.400 0.100 0.000 2.113 127 K HA -0.255 4.071 4.320 0.011 0.000 0.208 127 K C 1.493 178.230 176.600 0.228 0.000 1.047 127 K CA 1.721 58.114 56.287 0.177 0.000 0.928 127 K CB -0.155 32.453 32.500 0.181 0.000 0.716 127 K HN 0.670 nan 8.250 nan 0.000 0.446 128 N N 0.975 119.760 118.700 0.141 0.000 2.519 128 N HA -0.135 4.612 4.740 0.011 0.000 0.186 128 N C 0.476 176.098 175.510 0.188 0.000 1.062 128 N CA 0.687 53.841 53.050 0.173 0.000 0.910 128 N CB 0.130 38.679 38.487 0.104 0.000 0.958 128 N HN 0.146 nan 8.380 nan 0.000 0.445 129 D N -0.718 119.774 120.400 0.154 0.000 2.355 129 D HA 0.061 4.708 4.640 0.011 0.000 0.218 129 D C 0.111 176.494 176.300 0.138 0.000 1.004 129 D CA 0.499 54.572 54.000 0.121 0.000 0.880 129 D CB 0.146 40.998 40.800 0.088 0.000 0.911 129 D HN 0.190 nan 8.370 nan 0.000 0.528 130 C N 0.979 120.408 119.300 0.216 0.000 3.074 130 C HA 0.249 4.715 4.460 0.011 0.000 0.224 130 C C -0.868 174.361 174.990 0.400 0.000 1.988 130 C CA -1.064 58.099 59.018 0.241 0.000 1.470 130 C CB 0.049 27.912 27.740 0.205 0.000 2.762 130 C HN 0.305 nan 8.230 nan 0.000 0.502 131 W N 3.002 124.338 121.300 0.060 0.000 2.830 131 W HA 0.296 4.958 4.660 0.003 0.000 0.335 131 W C -0.398 176.077 176.519 -0.074 0.000 1.043 131 W CA -0.396 56.912 57.345 -0.062 0.000 1.239 131 W CB 1.277 30.671 29.460 -0.110 0.000 1.378 131 W HN 0.506 nan 8.180 nan 0.000 0.456 132 N N 3.409 121.700 118.700 -0.681 0.000 2.270 132 N HA 0.212 4.959 4.740 0.011 0.000 0.198 132 N C 1.068 176.121 175.510 -0.761 0.000 1.117 132 N CA 0.718 53.432 53.050 -0.559 0.000 0.845 132 N CB 0.596 38.863 38.487 -0.366 0.000 0.980 132 N HN 0.788 nan 8.380 nan 0.000 0.486 133 G N 0.640 108.554 108.800 -1.476 0.000 2.259 133 G HA2 -0.316 3.651 3.960 0.011 0.000 0.217 133 G HA3 -0.316 3.651 3.960 0.011 0.000 0.217 133 G C 0.610 174.996 174.900 -0.857 0.000 1.001 133 G CA 0.414 45.003 45.100 -0.852 0.000 0.627 133 G HN 0.602 nan 8.290 nan 0.000 0.501 134 E N -0.679 118.798 120.200 -1.206 0.000 2.576 134 E HA 0.384 4.740 4.350 0.011 0.000 0.214 134 E C 0.735 176.838 176.600 -0.828 0.000 0.859 134 E CA 0.897 56.846 56.400 -0.753 0.000 1.399 134 E CB 0.544 30.028 29.700 -0.359 0.000 1.374 134 E HN 1.021 nan 8.360 nan 0.000 0.718 135 S N -0.186 114.885 115.700 -1.049 0.000 2.618 135 S HA 0.612 5.089 4.470 0.011 0.000 0.277 135 S C -0.630 173.731 174.600 -0.398 0.000 1.138 135 S CA -0.934 56.955 58.200 -0.518 0.000 0.844 135 S CB 0.831 63.926 63.200 -0.174 0.000 1.127 135 S HN 0.081 nan 8.310 nan 0.000 0.474 136 F N 1.914 121.991 119.950 0.211 0.000 2.444 136 F HA 0.563 5.104 4.527 0.024 0.000 0.331 136 F C 1.555 177.416 175.800 0.102 0.000 1.167 136 F CA 0.276 58.429 58.000 0.255 0.000 1.262 136 F CB 1.134 40.286 39.000 0.253 0.000 1.196 136 F HN 0.909 nan 8.300 nan 0.000 0.583 137 T N -1.470 113.259 114.554 0.292 0.000 2.864 137 T HA 0.729 5.085 4.350 0.011 0.000 0.289 137 T C 0.351 175.112 174.700 0.101 0.000 1.082 137 T CA -0.416 61.765 62.100 0.135 0.000 1.009 137 T CB 1.231 70.138 68.868 0.066 0.000 1.234 137 T HN 1.198 nan 8.240 nan 0.000 0.526 138 G N 1.473 110.299 108.800 0.044 0.000 2.634 138 G HA2 -0.359 3.608 3.960 0.011 0.000 0.309 138 G HA3 -0.359 3.608 3.960 0.011 0.000 0.309 138 G C 0.743 175.618 174.900 -0.042 0.000 1.265 138 G CA 0.867 45.966 45.100 -0.003 0.000 0.998 138 G HN 0.995 nan 8.290 nan 0.000 0.551 139 K N 0.026 120.340 120.400 -0.143 0.000 2.148 139 K HA 0.180 4.506 4.320 0.011 0.000 0.204 139 K C 2.627 179.076 176.600 -0.251 0.000 1.050 139 K CA 1.277 57.373 56.287 -0.319 0.000 0.942 139 K CB -0.196 31.852 32.500 -0.754 0.000 0.724 139 K HN 0.398 nan 8.250 nan 0.000 0.446 140 L N 0.231 121.374 121.223 -0.133 0.000 2.217 140 L HA -0.089 4.257 4.340 0.011 0.000 0.211 140 L C 2.498 179.384 176.870 0.026 0.000 1.107 140 L CA 0.726 55.516 54.840 -0.083 0.000 0.783 140 L CB -0.592 41.427 42.059 -0.067 0.000 0.919 140 L HN 0.205 nan 8.230 nan 0.000 0.442 141 A N 0.227 123.124 122.820 0.128 0.000 1.902 141 A HA -0.282 4.045 4.320 0.011 0.000 0.217 141 A C 1.952 179.618 177.584 0.137 0.000 1.181 141 A CA 2.123 54.281 52.037 0.202 0.000 0.623 141 A CB -0.547 18.555 19.000 0.170 0.000 0.818 141 A HN 0.407 nan 8.150 nan 0.000 0.443 142 D N -1.116 119.324 120.400 0.067 0.000 2.097 142 D HA -0.206 4.440 4.640 0.011 0.000 0.197 142 D C 2.133 178.470 176.300 0.062 0.000 0.984 142 D CA 1.631 55.663 54.000 0.053 0.000 0.826 142 D CB -0.174 40.647 40.800 0.035 0.000 0.973 142 D HN 0.584 nan 8.370 nan 0.000 0.460 143 Q N -0.468 119.373 119.800 0.067 0.000 2.050 143 Q HA -0.160 4.187 4.340 0.011 0.000 0.202 143 Q C 2.046 178.079 176.000 0.054 0.000 0.980 143 Q CA 1.652 57.490 55.803 0.058 0.000 0.840 143 Q CB -0.229 28.546 28.738 0.062 0.000 0.898 143 Q HN 0.331 nan 8.270 nan 0.000 0.424 144 A N -0.188 122.684 122.820 0.087 0.000 1.898 144 A HA -0.141 4.185 4.320 0.011 0.000 0.216 144 A C 2.243 179.955 177.584 0.213 0.000 1.181 144 A CA 1.666 53.840 52.037 0.227 0.000 0.620 144 A CB -0.605 18.640 19.000 0.408 0.000 0.819 144 A HN 0.404 nan 8.150 nan 0.000 0.442 145 S N -0.541 115.228 115.700 0.116 0.000 2.356 145 S HA -0.165 4.312 4.470 0.011 0.000 0.223 145 S C 2.036 176.573 174.600 -0.106 0.000 1.032 145 S CA 1.689 59.830 58.200 -0.099 0.000 1.005 145 S CB -0.248 62.937 63.200 -0.025 0.000 0.867 145 S HN 0.695 nan 8.310 nan 0.000 0.449 146 K N 1.450 121.836 120.400 -0.024 0.000 2.032 146 K HA -0.099 4.228 4.320 0.011 0.000 0.209 146 K C 2.186 178.781 176.600 -0.008 0.000 1.048 146 K CA 1.299 57.576 56.287 -0.016 0.000 0.927 146 K CB -0.410 32.094 32.500 0.007 0.000 0.712 146 K HN 0.274 nan 8.250 nan 0.000 0.441 147 A N 1.306 124.136 122.820 0.017 0.000 1.908 147 A HA -0.253 4.073 4.320 0.011 0.000 0.218 147 A C 1.953 179.570 177.584 0.055 0.000 1.181 147 A CA 2.128 54.192 52.037 0.046 0.000 0.627 147 A CB -0.977 18.066 19.000 0.072 0.000 0.818 147 A HN 0.549 nan 8.150 nan 0.000 0.445 148 N N -0.091 118.597 118.700 -0.020 0.000 2.120 148 N HA -0.083 4.663 4.740 0.011 0.000 0.188 148 N C 1.552 177.063 175.510 0.000 0.000 1.024 148 N CA 1.633 54.644 53.050 -0.066 0.000 0.852 148 N CB -0.364 37.781 38.487 -0.569 0.000 1.003 148 N HN 0.492 nan 8.380 nan 0.000 0.424 149 L N -0.401 120.787 121.223 -0.059 0.000 2.056 149 L HA -0.108 4.239 4.340 0.011 0.000 0.207 149 L C 2.240 179.108 176.870 -0.003 0.000 1.078 149 L CA 0.737 55.556 54.840 -0.036 0.000 0.749 149 L CB -0.419 41.609 42.059 -0.052 0.000 0.901 149 L HN 0.254 nan 8.230 nan 0.000 0.433 150 M N -0.878 118.731 119.600 0.016 0.000 2.159 150 M HA -0.217 4.270 4.480 0.011 0.000 0.263 150 M C 2.380 178.699 176.300 0.032 0.000 1.063 150 M CA 1.733 57.044 55.300 0.018 0.000 1.110 150 M CB -1.187 31.428 32.600 0.025 0.000 1.374 150 M HN 0.191 nan 8.290 nan 0.000 0.411 151 F N 1.936 121.853 119.950 -0.055 0.000 2.069 151 F HA -0.195 4.327 4.527 -0.008 0.000 0.298 151 F C 2.206 177.960 175.800 -0.078 0.000 1.113 151 F CA 1.869 59.828 58.000 -0.069 0.000 1.214 151 F CB -0.388 38.581 39.000 -0.051 0.000 0.978 151 F HN 0.226 nan 8.300 nan 0.000 0.474 152 E N -0.291 119.853 120.200 -0.094 0.000 2.204 152 E HA -0.196 4.161 4.350 0.011 0.000 0.195 152 E C 1.693 178.175 176.600 -0.197 0.000 0.990 152 E CA 1.388 57.676 56.400 -0.188 0.000 0.821 152 E CB -0.211 29.484 29.700 -0.008 0.000 0.750 152 E HN 0.634 nan 8.360 nan 0.000 0.477 153 E N -0.556 119.561 120.200 -0.138 0.000 2.474 153 E HA 0.095 4.451 4.350 0.011 0.000 0.195 153 E C 0.653 177.181 176.600 -0.120 0.000 1.039 153 E CA 0.210 56.548 56.400 -0.104 0.000 0.881 153 E CB 0.799 30.463 29.700 -0.059 0.000 0.970 153 E HN 0.279 nan 8.360 nan 0.000 0.486 154 G N 2.564 111.251 108.800 -0.187 0.000 2.246 154 G HA2 -0.313 3.653 3.960 0.011 0.000 0.273 154 G HA3 -0.313 3.653 3.960 0.011 0.000 0.273 154 G C -0.161 174.682 174.900 -0.095 0.000 1.055 154 G CA 0.413 45.409 45.100 -0.172 0.000 0.851 154 G HN 0.124 nan 8.290 nan 0.000 0.500 155 K N -0.202 120.156 120.400 -0.069 0.000 2.164 155 K HA 0.401 4.727 4.320 0.011 0.000 0.258 155 K C 0.283 176.872 176.600 -0.019 0.000 0.951 155 K CA -0.892 55.373 56.287 -0.036 0.000 0.844 155 K CB 0.875 33.360 32.500 -0.026 0.000 1.099 155 K HN 0.259 nan 8.250 nan 0.000 0.435 156 N N 1.704 120.397 118.700 -0.011 0.000 2.508 156 N HA 0.240 4.986 4.740 0.011 0.000 0.264 156 N C -0.609 174.904 175.510 0.005 0.000 1.216 156 N CA 0.411 53.461 53.050 -0.000 0.000 0.943 156 N CB 0.530 39.017 38.487 0.002 0.000 1.113 156 N HN 0.272 nan 8.380 nan 0.000 0.447 157 M N 0.188 119.794 119.600 0.010 0.000 2.484 157 M HA 0.287 4.773 4.480 0.011 0.000 0.289 157 M C -0.964 175.337 176.300 0.002 0.000 1.206 157 M CA -0.768 54.535 55.300 0.007 0.000 0.892 157 M CB 2.340 34.945 32.600 0.009 0.000 1.712 157 M HN 0.334 nan 8.290 nan 0.000 0.462 158 T N 2.902 117.452 114.554 -0.007 0.000 2.729 158 T HA 0.397 4.754 4.350 0.011 0.000 0.296 158 T C -2.416 172.250 174.700 -0.058 0.000 0.928 158 T CA -1.034 61.056 62.100 -0.017 0.000 1.045 158 T CB 0.092 68.950 68.868 -0.018 0.000 0.902 158 T HN 0.275 nan 8.240 nan 0.000 0.500 159 P HA 0.347 nan 4.420 nan 0.000 0.271 159 P C -1.070 176.057 177.300 -0.288 0.000 1.218 159 P CA -0.478 62.492 63.100 -0.217 0.000 0.780 159 P CB 0.619 32.148 31.700 -0.285 0.000 0.901 160 V N 3.575 123.267 119.914 -0.370 0.000 2.482 160 V HA 0.288 4.414 4.120 0.011 0.000 0.295 160 V C -0.683 175.237 176.094 -0.289 0.000 1.026 160 V CA -0.587 61.518 62.300 -0.324 0.000 0.856 160 V CB 0.550 32.058 31.823 -0.525 0.000 1.001 160 V HN 0.403 nan 8.190 nan 0.000 0.424 161 Y N 1.631 121.977 120.300 0.077 0.000 2.335 161 Y HA 0.560 5.126 4.550 0.026 0.000 0.323 161 Y C 1.008 176.960 175.900 0.087 0.000 1.224 161 Y CA -0.496 57.690 58.100 0.143 0.000 1.241 161 Y CB 1.365 40.005 38.460 0.302 0.000 1.235 161 Y HN 0.471 nan 8.280 nan 0.000 0.492 162 T N 1.950 116.660 114.554 0.260 0.000 2.809 162 T HA 0.387 4.744 4.350 0.011 0.000 0.296 162 T C 0.279 175.011 174.700 0.053 0.000 1.015 162 T CA -0.866 61.330 62.100 0.160 0.000 0.954 162 T CB 0.514 69.520 68.868 0.231 0.000 0.950 162 T HN 0.932 nan 8.240 nan 0.000 0.450 163 G N 2.169 110.930 108.800 -0.065 0.000 2.398 163 G HA2 0.540 4.507 3.960 0.011 0.000 0.246 163 G HA3 0.540 4.507 3.960 0.011 0.000 0.246 163 G C -0.305 174.537 174.900 -0.097 0.000 1.289 163 G CA -0.289 44.702 45.100 -0.183 0.000 0.869 163 G HN 0.962 nan 8.290 nan 0.000 0.543 164 A N 1.751 124.517 122.820 -0.090 0.000 2.593 164 A HA 0.796 5.123 4.320 0.011 0.000 0.290 164 A C -0.942 176.622 177.584 -0.033 0.000 1.126 164 A CA -0.721 51.292 52.037 -0.039 0.000 0.695 164 A CB 1.290 20.293 19.000 0.004 0.000 1.290 164 A HN 0.722 nan 8.150 nan 0.000 0.414 165 L N 1.128 122.345 121.223 -0.010 0.000 2.333 165 L HA 0.474 4.820 4.340 0.011 0.000 0.280 165 L C 0.143 177.028 176.870 0.026 0.000 1.004 165 L CA -0.643 54.202 54.840 0.008 0.000 0.820 165 L CB 1.876 43.940 42.059 0.008 0.000 1.247 165 L HN 0.810 nan 8.230 nan 0.000 0.416 166 K N 2.040 122.465 120.400 0.043 0.000 2.416 166 K HA 0.010 4.337 4.320 0.011 0.000 0.283 166 K C -0.363 176.274 176.600 0.063 0.000 1.037 166 K CA -0.349 55.973 56.287 0.059 0.000 0.995 166 K CB 0.622 33.166 32.500 0.074 0.000 0.938 166 K HN 0.454 nan 8.250 nan 0.000 0.475 167 D N 4.980 125.427 120.400 0.078 0.000 2.359 167 D HA 0.017 4.664 4.640 0.011 0.000 0.250 167 D C -0.825 175.619 176.300 0.240 0.000 1.264 167 D CA 0.153 54.225 54.000 0.122 0.000 0.911 167 D CB 0.308 41.162 40.800 0.090 0.000 1.056 167 D HN 0.585 nan 8.370 nan 0.000 0.499 168 E N 2.243 122.563 120.200 0.199 0.000 2.430 168 E HA 0.353 4.709 4.350 0.011 0.000 0.279 168 E C -0.975 175.521 176.600 -0.173 0.000 1.003 168 E CA -1.037 55.459 56.400 0.160 0.000 0.801 168 E CB 0.581 30.340 29.700 0.099 0.000 1.313 168 E HN 0.205 nan 8.360 nan 0.000 0.459 169 L N 1.687 122.654 121.223 -0.428 0.000 2.367 169 L HA 0.475 4.822 4.340 0.011 0.000 0.275 169 L C 0.060 176.821 176.870 -0.182 0.000 1.129 169 L CA -0.606 53.954 54.840 -0.467 0.000 0.839 169 L CB 0.954 42.683 42.059 -0.551 0.000 1.133 169 L HN 0.524 nan 8.230 nan 0.000 0.453 170 V N 0.097 119.820 119.914 -0.318 0.000 3.130 170 V HA 0.493 4.619 4.120 0.011 0.000 0.310 170 V C -0.375 175.154 176.094 -0.942 0.000 1.158 170 V CA -1.432 60.526 62.300 -0.569 0.000 1.029 170 V CB 1.774 33.404 31.823 -0.322 0.000 1.057 170 V HN 0.625 nan 8.190 nan 0.000 0.436 171 K N 1.266 120.966 120.400 -1.167 0.000 2.527 171 K HA 0.129 4.455 4.320 0.011 0.000 0.278 171 K C 1.499 177.933 176.600 -0.276 0.000 0.981 171 K CA 0.751 56.618 56.287 -0.700 0.000 1.009 171 K CB 0.696 32.965 32.500 -0.384 0.000 0.895 171 K HN 1.033 nan 8.250 nan 0.000 0.493 172 T N -1.409 113.102 114.554 -0.072 0.000 2.915 172 T HA -0.162 4.195 4.350 0.011 0.000 0.269 172 T C 1.268 176.015 174.700 0.079 0.000 1.071 172 T CA 1.475 63.620 62.100 0.075 0.000 1.132 172 T CB -0.305 68.715 68.868 0.253 0.000 0.878 172 T HN 0.723 nan 8.240 nan 0.000 0.479 173 D N 1.633 122.047 120.400 0.023 0.000 2.218 173 D HA -0.104 4.542 4.640 0.011 0.000 0.204 173 D C 1.804 178.072 176.300 -0.053 0.000 0.976 173 D CA 0.832 54.841 54.000 0.016 0.000 0.853 173 D CB -0.446 40.355 40.800 0.000 0.000 0.939 173 D HN 0.386 nan 8.370 nan 0.000 0.481 174 K N -0.473 119.864 120.400 -0.105 0.000 2.555 174 K HA 0.144 4.470 4.320 0.011 0.000 0.193 174 K C 1.351 177.843 176.600 -0.181 0.000 1.032 174 K CA 0.453 56.660 56.287 -0.134 0.000 1.004 174 K CB 0.180 32.595 32.500 -0.142 0.000 0.804 174 K HN 0.344 nan 8.250 nan 0.000 0.496 175 I N -1.939 118.488 120.570 -0.238 0.000 3.565 175 I HA -0.057 4.119 4.170 0.011 0.000 0.287 175 I C 0.898 176.737 176.117 -0.462 0.000 1.193 175 I CA 0.298 61.352 61.300 -0.410 0.000 1.402 175 I CB 0.318 37.918 38.000 -0.667 0.000 1.284 175 I HN -0.002 nan 8.210 nan 0.000 0.454 176 Y N 0.869 121.139 120.300 -0.050 0.000 2.449 176 Y HA 0.391 4.948 4.550 0.012 0.000 0.254 176 Y C 1.571 177.437 175.900 -0.056 0.000 1.140 176 Y CA -0.001 58.075 58.100 -0.041 0.000 1.272 176 Y CB -0.036 38.413 38.460 -0.017 0.000 1.114 176 Y HN 0.012 nan 8.280 nan 0.000 0.525 177 G N -0.089 108.730 108.800 0.033 0.000 3.414 177 G HA2 0.188 4.154 3.960 0.011 0.000 0.196 177 G HA3 0.188 4.154 3.960 0.011 0.000 0.196 177 G C -0.732 174.130 174.900 -0.063 0.000 1.486 177 G CA -0.594 44.504 45.100 -0.005 0.000 0.811 177 G HN -0.075 nan 8.290 nan 0.000 0.704 178 K N 1.193 121.555 120.400 -0.064 0.000 2.338 178 K HA 0.283 4.609 4.320 0.011 0.000 0.290 178 K C 0.004 176.533 176.600 -0.117 0.000 1.069 178 K CA -0.102 56.135 56.287 -0.084 0.000 0.941 178 K CB -0.583 31.882 32.500 -0.059 0.000 1.023 178 K HN 0.216 nan 8.250 nan 0.000 0.477 179 I N 4.810 125.274 120.570 -0.175 0.000 2.588 179 I HA 0.078 4.255 4.170 0.011 0.000 0.283 179 I C 0.278 176.311 176.117 -0.141 0.000 1.119 179 I CA 0.293 61.455 61.300 -0.229 0.000 1.419 179 I CB 0.564 38.295 38.000 -0.448 0.000 1.394 179 I HN 0.536 nan 8.210 nan 0.000 0.562 180 K N 6.032 126.369 120.400 -0.105 0.000 2.543 180 K HA 0.533 4.859 4.320 0.011 0.000 0.255 180 K C -1.178 175.405 176.600 -0.028 0.000 0.934 180 K CA -0.994 55.261 56.287 -0.053 0.000 0.810 180 K CB 2.751 35.221 32.500 -0.050 0.000 1.315 180 K HN 0.394 nan 8.250 nan 0.000 0.433 181 K N 1.671 122.073 120.400 0.004 0.000 2.498 181 K HA 0.291 4.617 4.320 0.011 0.000 0.254 181 K C -1.288 175.331 176.600 0.032 0.000 0.933 181 K CA -0.875 55.423 56.287 0.018 0.000 0.806 181 K CB 2.278 34.803 32.500 0.043 0.000 1.301 181 K HN 0.510 nan 8.250 nan 0.000 0.432 182 R N 3.725 124.249 120.500 0.040 0.000 2.370 182 R HA 0.108 4.455 4.340 0.011 0.000 0.309 182 R C -0.603 175.738 176.300 0.068 0.000 1.059 182 R CA -0.477 55.663 56.100 0.067 0.000 0.981 182 R CB 0.306 30.651 30.300 0.075 0.000 0.972 182 R HN 0.453 nan 8.270 nan 0.000 0.437 183 L N 6.299 127.574 121.223 0.086 0.000 2.360 183 L HA 0.275 4.622 4.340 0.011 0.000 0.276 183 L C -1.157 175.763 176.870 0.083 0.000 1.121 183 L CA 0.364 55.221 54.840 0.028 0.000 0.845 183 L CB 0.739 42.800 42.059 0.004 0.000 1.143 183 L HN 0.564 nan 8.230 nan 0.000 0.452 184 L N 4.875 126.107 121.223 0.016 0.000 2.346 184 L HA 0.382 4.729 4.340 0.011 0.000 0.274 184 L C -1.244 175.652 176.870 0.044 0.000 1.007 184 L CA -0.551 54.365 54.840 0.127 0.000 0.818 184 L CB 1.596 43.724 42.059 0.114 0.000 1.284 184 L HN 0.645 nan 8.230 nan 0.000 0.424 185 W N 1.912 123.212 121.300 -0.001 0.000 2.253 185 W HA 0.464 5.127 4.660 0.006 0.000 0.348 185 W C 0.756 177.383 176.519 0.180 0.000 0.920 185 W CA -0.825 56.520 57.345 0.001 0.000 1.518 185 W CB 0.930 30.224 29.460 -0.276 0.000 1.446 185 W HN 0.490 nan 8.180 nan 0.000 0.361 186 G N 2.125 111.118 108.800 0.321 0.000 2.334 186 G HA2 0.240 4.206 3.960 0.011 0.000 0.261 186 G HA3 0.240 4.206 3.960 0.011 0.000 0.261 186 G C 0.275 175.374 174.900 0.331 0.000 1.257 186 G CA -0.287 44.980 45.100 0.279 0.000 0.935 186 G HN 0.268 nan 8.290 nan 0.000 0.480 187 S N 1.071 116.945 115.700 0.291 0.000 2.593 187 S HA 0.234 4.711 4.470 0.011 0.000 0.269 187 S C 0.439 175.076 174.600 0.061 0.000 1.334 187 S CA -0.297 58.014 58.200 0.186 0.000 1.015 187 S CB 0.910 64.220 63.200 0.184 0.000 0.912 187 S HN 0.862 nan 8.310 nan 0.000 0.541 188 D N 0.280 120.655 120.400 -0.041 0.000 2.225 188 D HA 0.251 4.898 4.640 0.011 0.000 0.249 188 D C 1.029 177.304 176.300 -0.042 0.000 1.052 188 D CA -0.781 53.193 54.000 -0.042 0.000 0.909 188 D CB 0.544 41.311 40.800 -0.054 0.000 1.186 188 D HN 0.229 nan 8.370 nan 0.000 0.431 189 L N 2.699 123.883 121.223 -0.065 0.000 2.043 189 L HA -0.175 4.172 4.340 0.011 0.000 0.212 189 L C 2.173 179.010 176.870 -0.054 0.000 1.075 189 L CA 2.445 57.229 54.840 -0.094 0.000 0.752 189 L CB -0.922 41.021 42.059 -0.193 0.000 0.891 189 L HN 0.736 nan 8.230 nan 0.000 0.432 190 A N -1.895 120.903 122.820 -0.037 0.000 1.902 190 A HA -0.213 4.114 4.320 0.011 0.000 0.217 190 A C 2.276 179.863 177.584 0.005 0.000 1.181 190 A CA 2.320 54.355 52.037 -0.003 0.000 0.623 190 A CB -1.182 17.817 19.000 -0.002 0.000 0.818 190 A HN 0.510 nan 8.150 nan 0.000 0.443 191 T N 0.197 114.742 114.554 -0.015 0.000 2.821 191 T HA -0.132 4.225 4.350 0.011 0.000 0.267 191 T C 1.930 176.646 174.700 0.027 0.000 1.046 191 T CA 1.737 63.835 62.100 -0.003 0.000 1.139 191 T CB -0.336 68.504 68.868 -0.046 0.000 0.871 191 T HN 0.460 nan 8.240 nan 0.000 0.454 192 M N 0.304 119.922 119.600 0.030 0.000 2.080 192 M HA -0.018 4.468 4.480 0.011 0.000 0.260 192 M C 2.223 178.554 176.300 0.051 0.000 1.068 192 M CA 1.699 57.032 55.300 0.054 0.000 1.109 192 M CB -0.598 32.032 32.600 0.050 0.000 1.342 192 M HN 0.201 nan 8.290 nan 0.000 0.405 193 I N -0.363 120.236 120.570 0.048 0.000 2.252 193 I HA -0.268 3.909 4.170 0.011 0.000 0.245 193 I C 2.617 178.714 176.117 -0.033 0.000 1.102 193 I CA 1.280 62.621 61.300 0.069 0.000 1.385 193 I CB -0.363 37.731 38.000 0.158 0.000 1.064 193 I HN 0.267 nan 8.210 nan 0.000 0.414 194 R N -0.220 120.252 120.500 -0.046 0.000 2.092 194 R HA -0.139 4.207 4.340 0.011 0.000 0.231 194 R C 2.400 178.569 176.300 -0.218 0.000 1.119 194 R CA 1.572 57.591 56.100 -0.136 0.000 0.970 194 R CB -0.623 29.687 30.300 0.016 0.000 0.864 194 R HN 0.418 nan 8.270 nan 0.000 0.440 195 C N 0.150 119.403 119.300 -0.079 0.000 2.440 195 C HA -0.010 4.457 4.460 0.011 0.000 0.278 195 C C 2.938 177.872 174.990 -0.094 0.000 1.295 195 C CA 0.686 59.691 59.018 -0.021 0.000 1.738 195 C CB -0.861 26.958 27.740 0.131 0.000 1.987 195 C HN 0.577 nan 8.230 nan 0.000 0.492 196 A N 0.634 123.413 122.820 -0.070 0.000 1.902 196 A HA -0.169 4.157 4.320 0.011 0.000 0.217 196 A C 2.263 179.743 177.584 -0.173 0.000 1.181 196 A CA 1.307 53.317 52.037 -0.046 0.000 0.623 196 A CB -0.489 18.626 19.000 0.192 0.000 0.818 196 A HN 0.651 nan 8.150 nan 0.000 0.443 197 R N -0.656 119.656 120.500 -0.314 0.000 2.092 197 R HA -0.025 4.322 4.340 0.011 0.000 0.231 197 R C 2.465 178.424 176.300 -0.568 0.000 1.119 197 R CA 1.091 56.870 56.100 -0.535 0.000 0.970 197 R CB -0.407 29.180 30.300 -1.188 0.000 0.864 197 R HN 0.519 nan 8.270 nan 0.000 0.440 198 A N 0.410 122.846 122.820 -0.640 0.000 1.873 198 A HA -0.090 4.236 4.320 0.011 0.000 0.215 198 A C 1.316 178.483 177.584 -0.694 0.000 1.186 198 A CA 1.225 52.879 52.037 -0.640 0.000 0.616 198 A CB -0.124 18.216 19.000 -1.101 0.000 0.823 198 A HN 0.249 nan 8.150 nan 0.000 0.442 199 F N -1.334 118.477 119.950 -0.231 0.000 2.767 199 F HA 0.286 4.822 4.527 0.014 0.000 0.323 199 F C 2.212 177.730 175.800 -0.470 0.000 1.091 199 F CA -0.404 57.440 58.000 -0.261 0.000 1.192 199 F CB -0.560 38.325 39.000 -0.192 0.000 1.056 199 F HN 0.204 nan 8.300 nan 0.000 0.571 200 G N 0.716 109.082 108.800 -0.722 0.000 2.446 200 G HA2 -0.188 3.779 3.960 0.011 0.000 0.217 200 G HA3 -0.188 3.779 3.960 0.011 0.000 0.217 200 G C 2.026 176.102 174.900 -1.374 0.000 1.168 200 G CA 1.054 45.189 45.100 -1.608 0.000 0.771 200 G HN 0.459 nan 8.290 nan 0.000 0.551 201 G N 0.647 108.745 108.800 -1.170 0.000 2.422 201 G HA2 -0.125 3.841 3.960 0.011 0.000 0.218 201 G HA3 -0.125 3.841 3.960 0.011 0.000 0.218 201 G C 1.746 176.588 174.900 -0.097 0.000 1.146 201 G CA 1.065 45.972 45.100 -0.322 0.000 0.769 201 G HN 0.416 nan 8.290 nan 0.000 0.547 202 L N 0.462 121.628 121.223 -0.095 0.000 2.017 202 L HA 0.022 4.368 4.340 0.011 0.000 0.208 202 L C 2.684 179.552 176.870 -0.004 0.000 1.073 202 L CA 1.644 56.493 54.840 0.016 0.000 0.745 202 L CB -0.387 41.726 42.059 0.091 0.000 0.894 202 L HN 0.089 nan 8.230 nan 0.000 0.432 203 M N -0.790 118.774 119.600 -0.060 0.000 2.149 203 M HA -0.198 4.289 4.480 0.011 0.000 0.261 203 M C 1.950 178.260 176.300 0.016 0.000 1.064 203 M CA 1.403 56.683 55.300 -0.034 0.000 1.102 203 M CB -1.494 31.069 32.600 -0.062 0.000 1.369 203 M HN 0.271 nan 8.290 nan 0.000 0.408 204 D N 0.253 120.677 120.400 0.038 0.000 2.117 204 D HA -0.168 4.479 4.640 0.011 0.000 0.197 204 D C 2.010 178.368 176.300 0.097 0.000 0.987 204 D CA 1.288 55.359 54.000 0.119 0.000 0.829 204 D CB -0.133 40.804 40.800 0.228 0.000 0.961 204 D HN 0.349 nan 8.370 nan 0.000 0.460 205 E N 0.400 120.660 120.200 0.099 0.000 2.106 205 E HA -0.070 4.287 4.350 0.011 0.000 0.192 205 E C 2.218 178.913 176.600 0.158 0.000 0.984 205 E CA 0.609 57.090 56.400 0.134 0.000 0.806 205 E CB -0.330 29.449 29.700 0.132 0.000 0.750 205 E HN 0.243 nan 8.360 nan 0.000 0.458 206 L N 0.407 121.686 121.223 0.092 0.000 2.046 206 L HA -0.162 4.185 4.340 0.011 0.000 0.208 206 L C 2.705 179.617 176.870 0.070 0.000 1.077 206 L CA 1.582 56.469 54.840 0.079 0.000 0.747 206 L CB -0.495 41.584 42.059 0.033 0.000 0.896 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 K N -0.195 120.231 120.400 0.044 0.000 2.103 207 K HA -0.177 4.149 4.320 0.011 0.000 0.207 207 K C 1.953 178.549 176.600 -0.007 0.000 1.048 207 K CA 1.831 58.131 56.287 0.021 0.000 0.930 207 K CB -0.052 32.468 32.500 0.033 0.000 0.716 207 K HN 0.238 nan 8.250 nan 0.000 0.444 208 T N 0.130 114.667 114.554 -0.028 0.000 2.881 208 T HA -0.111 4.246 4.350 0.011 0.000 0.270 208 T C 0.898 175.400 174.700 -0.330 0.000 1.068 208 T CA 1.001 62.998 62.100 -0.171 0.000 1.131 208 T CB -0.164 68.579 68.868 -0.209 0.000 0.871 208 T HN 0.330 nan 8.240 nan 0.000 0.479 209 H N -0.102 118.964 119.070 -0.007 0.000 2.487 209 H HA 0.206 4.768 4.556 0.010 0.000 0.290 209 H C 2.006 177.312 175.328 -0.036 0.000 1.081 209 H CA -0.188 55.848 56.048 -0.020 0.000 1.116 209 H CB -0.404 29.347 29.762 -0.019 0.000 1.560 209 H HN 0.532 nan 8.280 nan 0.000 0.548 210 C N -1.203 118.109 119.300 0.020 0.000 2.437 210 C HA 0.031 4.498 4.460 0.011 0.000 0.283 210 C C 2.220 177.191 174.990 -0.031 0.000 1.424 210 C CA -0.160 58.855 59.018 -0.006 0.000 1.782 210 C CB -1.395 26.340 27.740 -0.008 0.000 1.833 210 C HN 0.193 nan 8.230 nan 0.000 0.532 211 V N 1.182 121.076 119.914 -0.033 0.000 2.951 211 V HA -0.062 4.064 4.120 0.011 0.000 0.255 211 V C 2.618 178.673 176.094 -0.064 0.000 1.088 211 V CA 2.315 64.581 62.300 -0.056 0.000 1.109 211 V CB -0.636 31.155 31.823 -0.053 0.000 0.724 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 T N -0.352 114.184 114.554 -0.030 0.000 3.015 212 T HA 0.330 4.686 4.350 0.011 0.000 0.250 212 T C 0.618 175.266 174.700 -0.087 0.000 1.057 212 T CA 0.253 62.329 62.100 -0.040 0.000 1.066 212 T CB 0.105 68.990 68.868 0.028 0.000 0.959 212 T HN 0.125 nan 8.240 nan 0.000 0.488 213 L N 1.489 122.662 121.223 -0.084 0.000 2.344 213 L HA 0.338 4.685 4.340 0.011 0.000 0.272 213 L C -1.642 175.059 176.870 -0.281 0.000 1.035 213 L CA -2.488 52.259 54.840 -0.155 0.000 0.807 213 L CB 1.408 43.429 42.059 -0.062 0.000 1.237 213 L HN -0.181 nan 8.230 nan 0.000 0.442 214 P HA -0.049 nan 4.420 nan 0.000 0.222 214 P C 0.210 177.316 177.300 -0.324 0.000 1.147 214 P CA 1.100 63.846 63.100 -0.590 0.000 0.790 214 P CB 0.136 31.220 31.700 -1.026 0.000 0.780 215 I N 0.761 121.208 120.570 -0.206 0.000 2.347 215 I HA 0.085 4.262 4.170 0.011 0.000 0.294 215 I C 1.336 177.417 176.117 -0.060 0.000 1.090 215 I CA -0.203 61.070 61.300 -0.046 0.000 1.314 215 I CB 0.557 38.570 38.000 0.022 0.000 1.423 215 I HN -0.215 nan 8.210 nan 0.000 0.503 216 R N 4.513 125.001 120.500 -0.019 0.000 2.334 216 R HA 0.179 4.525 4.340 0.011 0.000 0.220 216 R C -0.034 176.263 176.300 -0.005 0.000 0.917 216 R CA -0.163 55.968 56.100 0.051 0.000 1.073 216 R CB -0.365 30.093 30.300 0.263 0.000 1.056 216 R HN 0.348 nan 8.270 nan 0.000 0.506 217 V N 1.088 120.838 119.914 -0.275 0.000 2.509 217 V HA 0.136 4.263 4.120 0.011 0.000 0.297 217 V C 1.515 177.575 176.094 -0.057 0.000 1.014 217 V CA 1.428 63.518 62.300 -0.350 0.000 1.127 217 V CB 0.523 32.098 31.823 -0.414 0.000 0.925 217 V HN 0.747 nan 8.190 nan 0.000 0.480 218 G N 3.961 112.794 108.800 0.055 0.000 2.201 218 G HA2 -0.202 3.764 3.960 0.011 0.000 0.212 218 G HA3 -0.202 3.764 3.960 0.011 0.000 0.212 218 G C 0.144 175.082 174.900 0.063 0.000 0.994 218 G CA 0.017 45.151 45.100 0.057 0.000 0.644 218 G HN 0.910 nan 8.290 nan 0.000 0.508 219 M N 0.626 120.284 119.600 0.096 0.000 2.238 219 M HA 0.607 5.094 4.480 0.011 0.000 0.347 219 M C -0.158 176.175 176.300 0.056 0.000 1.173 219 M CA -0.280 55.060 55.300 0.067 0.000 1.147 219 M CB 0.909 33.561 32.600 0.087 0.000 1.547 219 M HN 0.084 nan 8.290 nan 0.000 0.455 220 N N 4.360 123.069 118.700 0.014 0.000 2.457 220 N HA 0.156 4.903 4.740 0.011 0.000 0.250 220 N C 0.010 175.511 175.510 -0.015 0.000 0.982 220 N CA -0.379 52.672 53.050 0.002 0.000 0.941 220 N CB 1.313 39.791 38.487 -0.014 0.000 1.120 220 N HN 1.010 nan 8.380 nan 0.000 0.505 221 M N 4.271 123.875 119.600 0.006 0.000 2.159 221 M HA -0.083 4.404 4.480 0.011 0.000 0.263 221 M C 1.278 177.576 176.300 -0.004 0.000 1.063 221 M CA 1.697 57.005 55.300 0.015 0.000 1.110 221 M CB -0.620 32.020 32.600 0.066 0.000 1.374 221 M HN 0.633 nan 8.290 nan 0.000 0.411 222 N N -0.228 118.460 118.700 -0.019 0.000 2.171 222 N HA -0.106 4.640 4.740 0.011 0.000 0.184 222 N C 1.463 176.928 175.510 -0.075 0.000 1.021 222 N CA 1.724 54.741 53.050 -0.055 0.000 0.854 222 N CB 0.036 38.464 38.487 -0.099 0.000 0.994 222 N HN 0.589 nan 8.380 nan 0.000 0.426 223 E N -1.150 119.006 120.200 -0.072 0.000 2.216 223 E HA 0.004 4.360 4.350 0.011 0.000 0.192 223 E C 0.559 177.118 176.600 -0.068 0.000 0.973 223 E CA 0.591 56.948 56.400 -0.071 0.000 0.851 223 E CB 0.251 29.911 29.700 -0.066 0.000 0.804 223 E HN 0.370 nan 8.360 nan 0.000 0.477 224 D N -0.136 120.214 120.400 -0.085 0.000 2.338 224 D HA 0.006 4.653 4.640 0.011 0.000 0.208 224 D C 1.908 178.077 176.300 -0.218 0.000 0.997 224 D CA 0.638 54.568 54.000 -0.117 0.000 0.880 224 D CB -0.213 40.528 40.800 -0.099 0.000 0.980 224 D HN 0.171 nan 8.370 nan 0.000 0.509 225 G N 2.329 110.967 108.800 -0.269 0.000 2.513 225 G HA2 -0.232 3.735 3.960 0.011 0.000 0.219 225 G HA3 -0.232 3.735 3.960 0.011 0.000 0.219 225 G C -0.728 173.889 174.900 -0.472 0.000 1.160 225 G CA 0.665 45.405 45.100 -0.600 0.000 0.767 225 G HN 0.300 nan 8.290 nan 0.000 0.571 226 P HA -0.013 nan 4.420 nan 0.000 0.217 226 P C 1.882 179.219 177.300 0.061 0.000 1.150 226 P CA 0.726 63.901 63.100 0.124 0.000 0.832 226 P CB -0.041 31.742 31.700 0.137 0.000 0.787 227 I N -1.488 119.059 120.570 -0.038 0.000 2.202 227 I HA -0.192 3.984 4.170 0.011 0.000 0.242 227 I C 2.274 178.336 176.117 -0.093 0.000 1.091 227 I CA 1.321 62.596 61.300 -0.041 0.000 1.368 227 I CB -0.499 37.469 38.000 -0.053 0.000 1.058 227 I HN -0.148 nan 8.210 nan 0.000 0.410 228 I N 0.013 120.459 120.570 -0.206 0.000 2.202 228 I HA -0.276 3.900 4.170 0.011 0.000 0.242 228 I C 2.281 178.348 176.117 -0.083 0.000 1.091 228 I CA 1.411 62.586 61.300 -0.208 0.000 1.368 228 I CB -0.315 37.484 38.000 -0.334 0.000 1.058 228 I HN 0.076 nan 8.210 nan 0.000 0.410 229 F N 0.737 120.611 119.950 -0.128 0.000 2.186 229 F HA -0.157 4.376 4.527 0.011 0.000 0.299 229 F C 2.599 178.022 175.800 -0.628 0.000 1.090 229 F CA 0.975 58.754 58.000 -0.369 0.000 1.307 229 F CB -0.988 37.821 39.000 -0.320 0.000 1.019 229 F HN 0.113 nan 8.300 nan 0.000 0.489 230 E N 0.913 120.984 120.200 -0.214 0.000 2.077 230 E HA -0.183 4.174 4.350 0.011 0.000 0.193 230 E C 2.355 178.892 176.600 -0.106 0.000 0.989 230 E CA 0.957 57.247 56.400 -0.184 0.000 0.800 230 E CB -0.064 29.716 29.700 0.133 0.000 0.746 230 E HN 0.362 nan 8.360 nan 0.000 0.452 231 R N -0.506 119.958 120.500 -0.060 0.000 2.081 231 R HA -0.115 4.232 4.340 0.011 0.000 0.235 231 R C 2.507 178.820 176.300 0.022 0.000 1.131 231 R CA 1.239 57.319 56.100 -0.033 0.000 0.960 231 R CB -0.507 29.745 30.300 -0.080 0.000 0.856 231 R HN 0.393 nan 8.270 nan 0.000 0.436 232 H N 0.268 119.285 119.070 -0.088 0.000 2.352 232 H HA -0.095 4.467 4.556 0.011 0.000 0.299 232 H C 2.366 177.738 175.328 0.074 0.000 1.097 232 H CA 2.020 58.037 56.048 -0.053 0.000 1.311 232 H CB -0.074 29.566 29.762 -0.204 0.000 1.377 232 H HN 0.280 nan 8.280 nan 0.000 0.504 233 S N 1.022 116.679 115.700 -0.071 0.000 2.442 233 S HA -0.100 4.376 4.470 0.011 0.000 0.236 233 S C 1.933 176.604 174.600 0.118 0.000 1.007 233 S CA 0.546 58.692 58.200 -0.091 0.000 0.965 233 S CB -0.193 62.806 63.200 -0.335 0.000 0.773 233 S HN 0.363 nan 8.310 nan 0.000 0.504 234 R N -0.502 120.042 120.500 0.073 0.000 2.237 234 R HA 0.110 4.456 4.340 0.011 0.000 0.219 234 R C -0.104 176.080 176.300 -0.193 0.000 1.080 234 R CA 0.540 56.598 56.100 -0.069 0.000 0.995 234 R CB -0.223 29.965 30.300 -0.185 0.000 0.875 234 R HN 0.487 nan 8.270 nan 0.000 0.462 235 Y N -0.043 120.236 120.300 -0.034 0.000 2.326 235 Y HA 0.126 4.683 4.550 0.011 0.000 0.324 235 Y C 1.707 177.461 175.900 -0.243 0.000 1.291 235 Y CA -0.518 57.502 58.100 -0.133 0.000 1.348 235 Y CB 0.687 39.051 38.460 -0.160 0.000 1.294 235 Y HN -0.248 nan 8.280 nan 0.000 0.525 236 R N 0.148 120.518 120.500 -0.218 0.000 2.080 236 R HA 0.030 4.376 4.340 0.011 0.000 0.222 236 R C -0.844 175.016 176.300 -0.733 0.000 1.107 236 R CA 1.010 56.801 56.100 -0.514 0.000 0.980 236 R CB 0.105 29.956 30.300 -0.748 0.000 0.879 236 R HN 0.634 nan 8.270 nan 0.000 0.439 237 Y N -0.163 119.955 120.300 -0.303 0.000 2.485 237 Y HA 0.465 5.021 4.550 0.011 0.000 0.345 237 Y C -0.398 175.185 175.900 -0.527 0.000 0.998 237 Y CA -1.056 56.873 58.100 -0.286 0.000 1.059 237 Y CB 1.705 40.137 38.460 -0.047 0.000 1.234 237 Y HN 0.009 nan 8.280 nan 0.000 0.461 238 H N 1.875 121.090 119.070 0.242 0.000 2.806 238 H HA 0.355 4.917 4.556 0.011 0.000 0.367 238 H C -1.730 173.707 175.328 0.182 0.000 1.136 238 H CA -0.994 55.125 56.048 0.119 0.000 1.178 238 H CB 2.501 32.277 29.762 0.024 0.000 1.718 238 H HN 0.777 nan 8.280 nan 0.000 0.540 239 Y N 0.028 120.432 120.300 0.174 0.000 2.386 239 Y HA 0.363 4.919 4.550 0.011 0.000 0.334 239 Y C -0.999 174.952 175.900 0.085 0.000 1.002 239 Y CA -1.199 56.968 58.100 0.112 0.000 1.068 239 Y CB 1.218 39.734 38.460 0.093 0.000 1.203 239 Y HN 0.462 nan 8.280 nan 0.000 0.443 240 D N 2.847 123.348 120.400 0.168 0.000 2.387 240 D HA 0.807 5.454 4.640 0.011 0.000 0.255 240 D C -0.751 175.672 176.300 0.205 0.000 1.081 240 D CA -0.701 53.366 54.000 0.112 0.000 0.994 240 D CB 1.899 42.726 40.800 0.044 0.000 1.127 240 D HN 1.012 nan 8.370 nan 0.000 0.513 241 A N 0.321 123.248 122.820 0.178 0.000 2.599 241 A HA 0.518 4.844 4.320 0.011 0.000 0.294 241 A C -2.235 175.376 177.584 0.045 0.000 1.055 241 A CA -1.007 51.087 52.037 0.094 0.000 0.683 241 A CB 1.433 20.498 19.000 0.108 0.000 1.278 241 A HN 0.643 nan 8.150 nan 0.000 0.412 242 D N 0.775 121.118 120.400 -0.094 0.000 2.505 242 D HA 0.516 5.162 4.640 0.011 0.000 0.250 242 D C -1.294 174.935 176.300 -0.117 0.000 1.164 242 D CA -0.104 53.882 54.000 -0.025 0.000 0.870 242 D CB 0.284 41.089 40.800 0.009 0.000 1.160 242 D HN 0.328 nan 8.370 nan 0.000 0.549 243 Y N 0.581 120.958 120.300 0.129 0.000 2.316 243 Y HA 0.385 4.942 4.550 0.012 0.000 0.331 243 Y C 1.011 176.992 175.900 0.134 0.000 1.083 243 Y CA -0.600 57.601 58.100 0.168 0.000 1.206 243 Y CB 1.298 39.967 38.460 0.347 0.000 1.195 243 Y HN 0.189 nan 8.280 nan 0.000 0.497 244 S N 3.412 119.239 115.700 0.212 0.000 2.523 244 S HA 0.225 4.702 4.470 0.011 0.000 0.275 244 S C 0.561 175.242 174.600 0.135 0.000 1.281 244 S CA -0.786 57.494 58.200 0.133 0.000 1.050 244 S CB 0.396 63.635 63.200 0.065 0.000 0.937 244 S HN 0.748 nan 8.310 nan 0.000 0.492 245 R N 1.348 121.914 120.500 0.110 0.000 3.422 245 R HA -0.181 4.165 4.340 0.011 0.000 0.267 245 R C 0.906 177.225 176.300 0.032 0.000 1.074 245 R CA 0.716 56.846 56.100 0.049 0.000 0.718 245 R CB -1.760 28.527 30.300 -0.022 0.000 1.157 245 R HN 0.928 nan 8.270 nan 0.000 0.440 246 W N 1.111 122.378 121.300 -0.055 0.000 2.301 246 W HA -0.313 4.353 4.660 0.009 0.000 0.325 246 W C 1.000 177.396 176.519 -0.204 0.000 1.250 246 W CA 2.337 59.608 57.345 -0.124 0.000 1.261 246 W CB -0.425 28.971 29.460 -0.107 0.000 1.157 246 W HN 0.408 nan 8.180 nan 0.000 0.473 247 D N 0.004 120.406 120.400 0.003 0.000 2.123 247 D HA -0.200 4.447 4.640 0.011 0.000 0.196 247 D C 2.385 178.382 176.300 -0.504 0.000 0.992 247 D CA 2.503 56.410 54.000 -0.154 0.000 0.833 247 D CB -0.902 39.960 40.800 0.103 0.000 0.954 247 D HN 0.249 nan 8.370 nan 0.000 0.455 248 S N -0.087 115.183 115.700 -0.717 0.000 2.469 248 S HA -0.127 4.349 4.470 0.011 0.000 0.238 248 S C 1.831 175.978 174.600 -0.756 0.000 0.998 248 S CA 1.598 59.001 58.200 -1.328 0.000 0.957 248 S CB -0.661 61.942 63.200 -0.996 0.000 0.764 248 S HN 0.350 nan 8.310 nan 0.000 0.514 249 T N -2.090 112.126 114.554 -0.564 0.000 3.086 249 T HA 0.229 4.586 4.350 0.011 0.000 0.250 249 T C 0.498 174.887 174.700 -0.518 0.000 1.074 249 T CA -0.436 61.384 62.100 -0.466 0.000 0.988 249 T CB -0.124 68.509 68.868 -0.392 0.000 0.988 249 T HN 0.155 nan 8.240 nan 0.000 0.530 250 Q N 2.006 121.451 119.800 -0.593 0.000 2.373 250 Q HA 0.317 4.663 4.340 0.011 0.000 0.255 250 Q C -0.228 175.544 176.000 -0.379 0.000 0.980 250 Q CA 0.285 55.746 55.803 -0.570 0.000 0.882 250 Q CB 0.829 29.210 28.738 -0.595 0.000 1.249 250 Q HN 0.604 nan 8.270 nan 0.000 0.438 251 Q N 1.988 121.590 119.800 -0.329 0.000 2.257 251 Q HA 0.256 4.603 4.340 0.011 0.000 0.255 251 Q C 0.901 176.791 176.000 -0.184 0.000 0.920 251 Q CA -0.634 55.034 55.803 -0.225 0.000 0.927 251 Q CB 1.386 30.000 28.738 -0.207 0.000 1.229 251 Q HN 0.312 nan 8.270 nan 0.000 0.433 252 R N 1.369 121.794 120.500 -0.125 0.000 2.152 252 R HA -0.155 4.192 4.340 0.011 0.000 0.232 252 R C 1.740 178.019 176.300 -0.036 0.000 1.117 252 R CA 1.208 57.271 56.100 -0.062 0.000 0.981 252 R CB -0.503 29.784 30.300 -0.021 0.000 0.870 252 R HN 0.729 nan 8.270 nan 0.000 0.451 253 A N 0.759 123.541 122.820 -0.063 0.000 1.908 253 A HA -0.135 4.192 4.320 0.011 0.000 0.218 253 A C 2.440 179.985 177.584 -0.064 0.000 1.181 253 A CA 1.707 53.708 52.037 -0.059 0.000 0.627 253 A CB -0.489 18.463 19.000 -0.080 0.000 0.818 253 A HN 0.117 nan 8.150 nan 0.000 0.445 254 V N -0.071 119.780 119.914 -0.106 0.000 2.379 254 V HA -0.177 3.950 4.120 0.011 0.000 0.245 254 V C 2.493 178.569 176.094 -0.031 0.000 1.044 254 V CA 1.630 63.864 62.300 -0.110 0.000 1.036 254 V CB -0.699 31.008 31.823 -0.192 0.000 0.664 254 V HN 0.554 nan 8.190 nan 0.000 0.453 255 L N 0.228 121.439 121.223 -0.021 0.000 2.131 255 L HA -0.140 4.207 4.340 0.011 0.000 0.210 255 L C 2.707 179.780 176.870 0.338 0.000 1.092 255 L CA 1.348 56.282 54.840 0.156 0.000 0.759 255 L CB -0.783 41.266 42.059 -0.017 0.000 0.903 255 L HN 0.371 nan 8.230 nan 0.000 0.435 256 A N 0.268 123.184 122.820 0.159 0.000 1.877 256 A HA -0.156 4.171 4.320 0.011 0.000 0.216 256 A C 2.579 180.202 177.584 0.065 0.000 1.186 256 A CA 1.666 53.768 52.037 0.108 0.000 0.620 256 A CB -0.663 18.368 19.000 0.052 0.000 0.822 256 A HN 0.379 nan 8.150 nan 0.000 0.443 257 A N -0.072 122.771 122.820 0.039 0.000 1.908 257 A HA 0.116 4.443 4.320 0.011 0.000 0.218 257 A C 2.510 180.110 177.584 0.027 0.000 1.181 257 A CA 2.232 54.275 52.037 0.010 0.000 0.627 257 A CB -1.053 17.934 19.000 -0.021 0.000 0.818 257 A HN 1.087 nan 8.150 nan 0.000 0.445 258 A N -0.343 122.530 122.820 0.087 0.000 1.908 258 A HA -0.077 4.249 4.320 0.011 0.000 0.218 258 A C 2.186 179.782 177.584 0.020 0.000 1.181 258 A CA 1.567 53.676 52.037 0.120 0.000 0.627 258 A CB -0.617 18.571 19.000 0.313 0.000 0.818 258 A HN 0.479 nan 8.150 nan 0.000 0.445 259 L N -0.770 120.433 121.223 -0.033 0.000 2.083 259 L HA -0.208 4.138 4.340 0.011 0.000 0.209 259 L C 2.589 179.402 176.870 -0.096 0.000 1.083 259 L CA 1.564 56.265 54.840 -0.231 0.000 0.752 259 L CB -0.552 41.347 42.059 -0.267 0.000 0.899 259 L HN 0.492 nan 8.230 nan 0.000 0.433 260 E N 0.253 120.435 120.200 -0.030 0.000 2.085 260 E HA -0.252 4.104 4.350 0.011 0.000 0.194 260 E C 2.217 178.820 176.600 0.006 0.000 0.994 260 E CA 1.376 57.770 56.400 -0.009 0.000 0.801 260 E CB -0.148 29.546 29.700 -0.010 0.000 0.743 260 E HN 0.494 nan 8.360 nan 0.000 0.453 261 I N 0.479 121.062 120.570 0.022 0.000 2.226 261 I HA -0.294 3.883 4.170 0.011 0.000 0.245 261 I C 2.443 178.666 176.117 0.176 0.000 1.100 261 I CA 1.086 62.448 61.300 0.105 0.000 1.374 261 I CB -0.176 37.870 38.000 0.076 0.000 1.057 261 I HN 0.148 nan 8.210 nan 0.000 0.413 262 M N -0.226 119.400 119.600 0.044 0.000 2.086 262 M HA -0.194 4.292 4.480 0.011 0.000 0.261 262 M C 2.400 178.812 176.300 0.185 0.000 1.067 262 M CA 1.609 56.915 55.300 0.010 0.000 1.116 262 M CB -0.450 31.918 32.600 -0.386 0.000 1.348 262 M HN 0.065 nan 8.290 nan 0.000 0.407 263 V N 0.618 120.634 119.914 0.169 0.000 2.287 263 V HA -0.324 3.802 4.120 0.011 0.000 0.248 263 V C 2.347 178.491 176.094 0.083 0.000 1.053 263 V CA 2.094 64.509 62.300 0.192 0.000 1.027 263 V CB -0.800 31.089 31.823 0.110 0.000 0.646 263 V HN 0.484 nan 8.190 nan 0.000 0.447 264 K N -0.590 119.806 120.400 -0.006 0.000 2.113 264 K HA -0.200 4.126 4.320 0.011 0.000 0.208 264 K C 1.666 178.084 176.600 -0.303 0.000 1.047 264 K CA 2.030 58.197 56.287 -0.201 0.000 0.928 264 K CB -0.187 32.102 32.500 -0.352 0.000 0.716 264 K HN 0.467 nan 8.250 nan 0.000 0.446 265 F N 0.891 120.868 119.950 0.045 0.000 2.727 265 F HA 0.111 4.644 4.527 0.010 0.000 0.302 265 F C 0.868 176.709 175.800 0.067 0.000 1.097 265 F CA -0.374 57.654 58.000 0.047 0.000 1.330 265 F CB 0.256 39.276 39.000 0.034 0.000 1.084 265 F HN -0.059 nan 8.300 nan 0.000 0.578 266 S N -0.572 115.253 115.700 0.208 0.000 2.600 266 S HA 0.092 4.569 4.470 0.011 0.000 0.265 266 S C 1.556 176.220 174.600 0.106 0.000 1.325 266 S CA -0.059 58.237 58.200 0.161 0.000 1.002 266 S CB 1.268 64.551 63.200 0.139 0.000 0.921 266 S HN 0.263 nan 8.310 nan 0.000 0.554 267 S N 0.345 116.094 115.700 0.082 0.000 2.402 267 S HA -0.043 4.433 4.470 0.011 0.000 0.229 267 S C 0.215 174.878 174.600 0.105 0.000 1.021 267 S CA 0.715 58.972 58.200 0.095 0.000 0.974 267 S CB -0.637 62.624 63.200 0.101 0.000 0.800 267 S HN 0.821 nan 8.310 nan 0.000 0.484 268 E N 1.437 121.678 120.200 0.068 0.000 3.037 268 E HA 0.365 4.722 4.350 0.011 0.000 0.220 268 E C -2.359 174.210 176.600 -0.051 0.000 1.142 268 E CA -2.000 54.415 56.400 0.026 0.000 0.888 268 E CB 1.611 31.212 29.700 -0.165 0.000 1.329 268 E HN 0.201 nan 8.360 nan 0.000 0.409 269 P HA -0.275 nan 4.420 nan 0.000 0.216 269 P C 1.175 178.515 177.300 0.065 0.000 1.154 269 P CA 1.400 64.550 63.100 0.085 0.000 0.865 269 P CB 0.073 31.821 31.700 0.081 0.000 0.789 270 H N -0.890 118.136 119.070 -0.074 0.000 2.387 270 H HA -0.058 4.507 4.556 0.015 0.000 0.299 270 H C 1.884 177.131 175.328 -0.135 0.000 1.099 270 H CA 1.195 57.188 56.048 -0.092 0.000 1.315 270 H CB -1.562 28.145 29.762 -0.092 0.000 1.380 270 H HN 0.180 nan 8.280 nan 0.000 0.513 271 L N 0.255 121.091 121.223 -0.645 0.000 2.162 271 L HA 0.124 4.471 4.340 0.011 0.000 0.205 271 L C 3.024 179.691 176.870 -0.338 0.000 1.086 271 L CA 0.737 55.203 54.840 -0.624 0.000 0.778 271 L CB -0.484 40.922 42.059 -1.090 0.000 0.928 271 L HN 0.335 nan 8.230 nan 0.000 0.446 272 A N -0.009 122.669 122.820 -0.236 0.000 1.969 272 A HA -0.265 4.061 4.320 0.011 0.000 0.218 272 A C 2.206 179.737 177.584 -0.090 0.000 1.169 272 A CA 1.697 53.603 52.037 -0.219 0.000 0.635 272 A CB -0.466 18.369 19.000 -0.276 0.000 0.810 272 A HN 0.425 nan 8.150 nan 0.000 0.445 273 Q N 0.078 119.846 119.800 -0.052 0.000 2.152 273 Q HA -0.151 4.196 4.340 0.011 0.000 0.206 273 Q C 1.721 177.712 176.000 -0.014 0.000 0.985 273 Q CA 2.433 58.231 55.803 -0.009 0.000 0.863 273 Q CB -0.524 28.206 28.738 -0.012 0.000 0.904 273 Q HN 0.355 nan 8.270 nan 0.000 0.422 274 V N -0.660 119.225 119.914 -0.048 0.000 2.379 274 V HA -0.192 3.935 4.120 0.011 0.000 0.245 274 V C 2.265 178.356 176.094 -0.005 0.000 1.044 274 V CA 1.401 63.680 62.300 -0.034 0.000 1.036 274 V CB -0.464 31.320 31.823 -0.065 0.000 0.664 274 V HN 0.286 nan 8.190 nan 0.000 0.453 275 V N 0.678 120.590 119.914 -0.002 0.000 2.332 275 V HA -0.289 3.838 4.120 0.011 0.000 0.248 275 V C 2.753 178.882 176.094 0.058 0.000 1.055 275 V CA 2.141 64.459 62.300 0.029 0.000 1.038 275 V CB -1.263 30.551 31.823 -0.015 0.000 0.651 275 V HN 0.555 nan 8.190 nan 0.000 0.450 276 A N 0.888 123.757 122.820 0.081 0.000 1.902 276 A HA -0.262 4.064 4.320 0.011 0.000 0.217 276 A C 2.225 179.815 177.584 0.010 0.000 1.181 276 A CA 1.907 53.973 52.037 0.049 0.000 0.623 276 A CB -0.527 18.515 19.000 0.070 0.000 0.818 276 A HN 0.791 nan 8.150 nan 0.000 0.443 277 E N -0.222 119.990 120.200 0.022 0.000 2.110 277 E HA -0.235 4.121 4.350 0.011 0.000 0.193 277 E C 0.947 177.571 176.600 0.040 0.000 0.988 277 E CA 1.293 57.708 56.400 0.026 0.000 0.804 277 E CB -0.500 29.210 29.700 0.018 0.000 0.745 277 E HN 0.490 nan 8.360 nan 0.000 0.458 278 D N 1.143 121.567 120.400 0.040 0.000 2.178 278 D HA -0.063 4.583 4.640 0.011 0.000 0.202 278 D C 2.150 178.501 176.300 0.086 0.000 0.974 278 D CA 0.788 54.820 54.000 0.052 0.000 0.841 278 D CB -0.068 40.756 40.800 0.040 0.000 0.953 278 D HN 0.265 nan 8.370 nan 0.000 0.478 279 L N -0.044 121.227 121.223 0.080 0.000 2.156 279 L HA -0.061 4.285 4.340 0.011 0.000 0.208 279 L C 2.256 179.258 176.870 0.219 0.000 1.095 279 L CA 0.304 55.227 54.840 0.139 0.000 0.770 279 L CB -0.162 41.881 42.059 -0.026 0.000 0.914 279 L HN 0.039 nan 8.230 nan 0.000 0.439 280 L N -0.668 120.644 121.223 0.149 0.000 2.240 280 L HA 0.097 4.443 4.340 0.011 0.000 0.211 280 L C 1.458 178.406 176.870 0.130 0.000 1.106 280 L CA 0.686 55.635 54.840 0.181 0.000 0.793 280 L CB -0.062 42.072 42.059 0.125 0.000 0.927 280 L HN 0.029 nan 8.230 nan 0.000 0.446 281 S N 0.671 116.434 115.700 0.106 0.000 2.566 281 S HA 0.119 4.596 4.470 0.011 0.000 0.280 281 S C -2.234 172.427 174.600 0.100 0.000 1.343 281 S CA -0.799 57.453 58.200 0.086 0.000 1.036 281 S CB 0.004 63.247 63.200 0.072 0.000 0.866 281 S HN 0.123 nan 8.310 nan 0.000 0.526 282 P HA 0.009 nan 4.420 nan 0.000 0.261 282 P C -0.850 176.528 177.300 0.131 0.000 1.165 282 P CA 0.345 63.499 63.100 0.090 0.000 0.759 282 P CB 0.198 31.943 31.700 0.074 0.000 0.772 283 S N 2.175 117.967 115.700 0.154 0.000 2.448 283 S HA 0.174 4.651 4.470 0.011 0.000 0.279 283 S C 0.209 174.992 174.600 0.305 0.000 1.195 283 S CA -0.613 57.748 58.200 0.269 0.000 1.051 283 S CB 0.120 63.406 63.200 0.144 0.000 0.948 283 S HN 0.141 nan 8.310 nan 0.000 0.493 284 V N 5.068 125.152 119.914 0.284 0.000 2.427 284 V HA 0.283 4.409 4.120 0.011 0.000 0.268 284 V C 0.210 176.466 176.094 0.269 0.000 1.046 284 V CA -0.237 62.178 62.300 0.192 0.000 0.970 284 V CB 0.936 32.797 31.823 0.065 0.000 1.001 284 V HN 0.613 nan 8.190 nan 0.000 0.476 285 V N 4.801 124.832 119.914 0.195 0.000 2.588 285 V HA 0.481 4.607 4.120 0.011 0.000 0.304 285 V C -0.717 175.393 176.094 0.026 0.000 1.042 285 V CA -0.613 61.772 62.300 0.142 0.000 0.877 285 V CB 2.132 33.962 31.823 0.012 0.000 0.996 285 V HN 0.913 nan 8.190 nan 0.000 0.425 286 D N 4.591 125.003 120.400 0.021 0.000 2.339 286 D HA 0.186 4.832 4.640 0.011 0.000 0.241 286 D C 0.674 176.953 176.300 -0.035 0.000 1.183 286 D CA 0.027 54.029 54.000 0.003 0.000 0.859 286 D CB 1.781 42.611 40.800 0.050 0.000 1.067 286 D HN 0.588 nan 8.370 nan 0.000 0.484 287 V N 2.055 121.939 119.914 -0.051 0.000 3.331 287 V HA 0.493 4.620 4.120 0.011 0.000 0.332 287 V C 1.219 177.267 176.094 -0.078 0.000 1.341 287 V CA 0.560 62.823 62.300 -0.063 0.000 1.218 287 V CB -0.098 31.714 31.823 -0.018 0.000 1.152 287 V HN 0.727 nan 8.190 nan 0.000 0.445 288 G N 1.152 109.894 108.800 -0.097 0.000 5.005 288 G HA2 -0.325 3.641 3.960 0.011 0.000 0.251 288 G HA3 -0.325 3.641 3.960 0.011 0.000 0.251 288 G C 0.527 175.303 174.900 -0.206 0.000 1.536 288 G CA 0.467 45.489 45.100 -0.130 0.000 1.060 288 G HN 0.474 nan 8.290 nan 0.000 0.683 289 D N 0.853 121.064 120.400 -0.314 0.000 2.224 289 D HA 0.310 4.957 4.640 0.011 0.000 0.205 289 D C 0.564 176.308 176.300 -0.926 0.000 0.965 289 D CA 0.999 54.623 54.000 -0.628 0.000 0.852 289 D CB 0.021 40.358 40.800 -0.772 0.000 0.947 289 D HN 0.284 nan 8.370 nan 0.000 0.494 290 F N -0.859 118.942 119.950 -0.248 0.000 2.599 290 F HA 0.376 4.908 4.527 0.009 0.000 0.311 290 F C 0.218 175.914 175.800 -0.174 0.000 1.076 290 F CA -1.035 56.817 58.000 -0.247 0.000 0.937 290 F CB 1.711 40.451 39.000 -0.432 0.000 1.282 290 F HN -0.525 nan 8.300 nan 0.000 0.460 291 T N 4.215 118.823 114.554 0.088 0.000 2.795 291 T HA 0.760 5.116 4.350 0.011 0.000 0.282 291 T C -0.322 174.406 174.700 0.048 0.000 0.980 291 T CA -0.424 61.701 62.100 0.042 0.000 1.012 291 T CB 0.720 69.600 68.868 0.020 0.000 0.936 291 T HN 0.556 nan 8.240 nan 0.000 0.457 292 I N -0.988 119.606 120.570 0.040 0.000 3.145 292 I HA 0.860 5.036 4.170 0.011 0.000 0.313 292 I C -0.613 175.548 176.117 0.073 0.000 1.122 292 I CA -1.028 60.300 61.300 0.046 0.000 0.987 292 I CB 2.439 40.473 38.000 0.056 0.000 1.236 292 I HN 0.490 nan 8.210 nan 0.000 0.453 293 S N 3.275 119.020 115.700 0.076 0.000 2.498 293 S HA 0.653 5.130 4.470 0.011 0.000 0.317 293 S C -0.783 173.885 174.600 0.113 0.000 1.090 293 S CA -0.657 57.601 58.200 0.096 0.000 1.089 293 S CB 0.676 63.918 63.200 0.070 0.000 0.997 293 S HN 0.454 nan 8.310 nan 0.000 0.470 294 I N 5.781 126.444 120.570 0.156 0.000 2.382 294 I HA 0.270 4.446 4.170 0.011 0.000 0.285 294 I C 0.476 176.667 176.117 0.122 0.000 1.007 294 I CA -0.571 60.830 61.300 0.168 0.000 1.142 294 I CB 1.298 39.468 38.000 0.283 0.000 1.289 294 I HN 0.782 nan 8.210 nan 0.000 0.453 295 N N 4.195 122.951 118.700 0.094 0.000 2.353 295 N HA 0.035 4.782 4.740 0.011 0.000 0.185 295 N C 0.264 175.798 175.510 0.040 0.000 1.098 295 N CA 0.356 53.443 53.050 0.062 0.000 0.872 295 N CB 0.542 39.058 38.487 0.048 0.000 0.970 295 N HN 0.411 nan 8.380 nan 0.000 0.467 296 E N -0.634 119.602 120.200 0.059 0.000 2.393 296 E HA 0.599 4.955 4.350 0.011 0.000 0.265 296 E C 0.370 177.003 176.600 0.054 0.000 0.941 296 E CA -0.275 56.136 56.400 0.018 0.000 0.801 296 E CB 1.887 31.584 29.700 -0.005 0.000 1.313 296 E HN 0.227 nan 8.360 nan 0.000 0.435 297 G N 0.106 108.859 108.800 -0.079 0.000 2.828 297 G HA2 -0.233 3.733 3.960 0.011 0.000 0.463 297 G HA3 -0.233 3.733 3.960 0.011 0.000 0.463 297 G C -1.078 173.685 174.900 -0.227 0.000 1.394 297 G CA -0.220 44.796 45.100 -0.140 0.000 0.862 297 G HN 0.413 nan 8.290 nan 0.000 0.540 298 L N 1.800 122.857 121.223 -0.278 0.000 2.287 298 L HA 0.653 5.000 4.340 0.011 0.000 0.287 298 L C -1.762 174.769 176.870 -0.565 0.000 1.022 298 L CA -2.199 52.338 54.840 -0.504 0.000 0.814 298 L CB 1.947 43.687 42.059 -0.532 0.000 1.217 298 L HN 0.409 nan 8.230 nan 0.000 0.420 299 P HA 0.052 nan 4.420 nan 0.000 0.238 299 P C -0.297 176.446 177.300 -0.929 0.000 1.794 299 P CA -0.188 61.810 63.100 -1.835 0.000 1.088 299 P CB 0.490 31.077 31.700 -1.855 0.000 1.923 300 S N 2.355 117.771 115.700 -0.473 0.000 2.673 300 S HA 0.209 4.685 4.470 0.011 0.000 0.308 300 S C 1.553 176.249 174.600 0.159 0.000 1.246 300 S CA 1.365 59.559 58.200 -0.010 0.000 1.077 300 S CB -1.037 62.253 63.200 0.149 0.000 0.814 300 S HN 0.727 nan 8.310 nan 0.000 0.503 301 G N 2.847 111.745 108.800 0.162 0.000 2.284 301 G HA2 -0.210 3.757 3.960 0.011 0.000 0.201 301 G HA3 -0.210 3.757 3.960 0.011 0.000 0.201 301 G C 0.252 175.317 174.900 0.275 0.000 0.998 301 G CA -0.180 45.060 45.100 0.233 0.000 0.651 301 G HN 1.284 nan 8.290 nan 0.000 0.489 302 V N 2.788 122.859 119.914 0.261 0.000 2.872 302 V HA 0.490 4.616 4.120 0.011 0.000 0.307 302 V C -1.427 174.829 176.094 0.270 0.000 1.072 302 V CA -0.842 61.677 62.300 0.365 0.000 1.148 302 V CB 0.996 33.045 31.823 0.378 0.000 0.954 302 V HN 0.175 nan 8.190 nan 0.000 0.490 303 P HA 0.170 nan 4.420 nan 0.000 0.269 303 P C 0.456 177.855 177.300 0.164 0.000 1.217 303 P CA 0.153 63.358 63.100 0.176 0.000 0.783 303 P CB 0.115 31.905 31.700 0.151 0.000 0.898 304 C N -0.470 118.902 119.300 0.120 0.000 4.326 304 C HA -0.161 4.306 4.460 0.011 0.000 0.284 304 C C 2.290 177.388 174.990 0.180 0.000 1.419 304 C CA 1.267 60.337 59.018 0.087 0.000 1.920 304 C CB -3.375 24.335 27.740 -0.049 0.000 1.306 304 C HN 0.701 nan 8.230 nan 0.000 0.786 305 T N 0.445 115.119 114.554 0.199 0.000 2.624 305 T HA -0.246 4.110 4.350 0.011 0.000 0.268 305 T C 1.783 176.578 174.700 0.157 0.000 1.041 305 T CA 2.448 64.665 62.100 0.196 0.000 1.159 305 T CB -0.152 68.806 68.868 0.151 0.000 0.863 305 T HN 0.778 nan 8.240 nan 0.000 0.434 306 S N 0.796 116.567 115.700 0.120 0.000 2.356 306 S HA -0.130 4.346 4.470 0.011 0.000 0.223 306 S C 2.293 176.914 174.600 0.035 0.000 1.032 306 S CA 1.253 59.494 58.200 0.069 0.000 1.005 306 S CB -0.324 62.894 63.200 0.029 0.000 0.867 306 S HN 0.494 nan 8.310 nan 0.000 0.449 307 Q N -0.237 119.588 119.800 0.042 0.000 2.079 307 Q HA -0.064 4.282 4.340 0.011 0.000 0.200 307 Q C 1.771 177.861 176.000 0.150 0.000 0.974 307 Q CA 1.148 56.980 55.803 0.048 0.000 0.840 307 Q CB -0.325 28.415 28.738 0.004 0.000 0.898 307 Q HN 0.619 nan 8.270 nan 0.000 0.430 308 W N 1.751 123.017 121.300 -0.057 0.000 2.335 308 W HA -0.141 4.527 4.660 0.012 0.000 0.311 308 W C 1.595 178.124 176.519 0.017 0.000 1.213 308 W CA 1.435 58.749 57.345 -0.052 0.000 1.274 308 W CB -0.747 28.668 29.460 -0.075 0.000 1.148 308 W HN 0.162 nan 8.180 nan 0.000 0.498 309 N N -0.130 118.661 118.700 0.151 0.000 2.104 309 N HA -0.154 4.592 4.740 0.011 0.000 0.190 309 N C 1.893 177.477 175.510 0.123 0.000 1.024 309 N CA 2.077 55.191 53.050 0.106 0.000 0.853 309 N CB -0.697 37.847 38.487 0.095 0.000 1.008 309 N HN 0.041 nan 8.380 nan 0.000 0.424 310 S N 0.737 116.493 115.700 0.094 0.000 2.368 310 S HA 0.032 4.508 4.470 0.011 0.000 0.224 310 S C 2.104 176.790 174.600 0.143 0.000 1.029 310 S CA 0.560 58.806 58.200 0.077 0.000 0.988 310 S CB -0.053 63.188 63.200 0.068 0.000 0.838 310 S HN 0.293 nan 8.310 nan 0.000 0.462 311 I N 1.704 122.401 120.570 0.212 0.000 2.315 311 I HA -0.180 3.997 4.170 0.011 0.000 0.248 311 I C 2.675 178.898 176.117 0.176 0.000 1.117 311 I CA 0.993 62.449 61.300 0.259 0.000 1.404 311 I CB -0.467 37.655 38.000 0.203 0.000 1.071 311 I HN 0.255 nan 8.210 nan 0.000 0.419 312 A N -0.086 122.826 122.820 0.154 0.000 1.902 312 A HA -0.304 4.023 4.320 0.011 0.000 0.217 312 A C 2.201 179.855 177.584 0.116 0.000 1.181 312 A CA 1.962 54.055 52.037 0.093 0.000 0.623 312 A CB -1.151 17.865 19.000 0.027 0.000 0.818 312 A HN 0.535 nan 8.150 nan 0.000 0.443 313 H N -2.865 116.205 119.070 0.000 0.000 2.353 313 H HA -0.215 4.347 4.556 0.010 0.000 0.300 313 H C 1.948 176.959 175.328 -0.529 0.000 1.090 313 H CA 1.484 57.385 56.048 -0.246 0.000 1.327 313 H CB -0.158 29.210 29.762 -0.656 0.000 1.383 313 H HN 0.685 nan 8.280 nan 0.000 0.508 314 W N 1.568 122.513 121.300 -0.592 0.000 2.338 314 W HA -0.199 4.467 4.660 0.010 0.000 0.304 314 W C 1.917 178.362 176.519 -0.123 0.000 1.212 314 W CA 1.297 58.408 57.345 -0.391 0.000 1.264 314 W CB -0.882 28.570 29.460 -0.014 0.000 1.142 314 W HN 0.266 nan 8.180 nan 0.000 0.512 315 L N -0.114 121.158 121.223 0.082 0.000 2.012 315 L HA -0.277 4.070 4.340 0.011 0.000 0.210 315 L C 2.674 179.555 176.870 0.017 0.000 1.073 315 L CA 1.472 56.306 54.840 -0.012 0.000 0.748 315 L CB -1.139 40.887 42.059 -0.055 0.000 0.891 315 L HN -0.081 nan 8.230 nan 0.000 0.431 316 L N -1.086 120.146 121.223 0.016 0.000 2.046 316 L HA -0.201 4.146 4.340 0.011 0.000 0.208 316 L C 2.606 179.583 176.870 0.177 0.000 1.077 316 L CA 1.497 56.366 54.840 0.048 0.000 0.747 316 L CB -0.801 41.269 42.059 0.019 0.000 0.896 316 L HN 0.257 nan 8.230 nan 0.000 0.432 317 T N 0.060 114.703 114.554 0.149 0.000 2.737 317 T HA -0.140 4.216 4.350 0.011 0.000 0.265 317 T C 1.975 176.773 174.700 0.163 0.000 1.038 317 T CA 1.151 63.347 62.100 0.159 0.000 1.144 317 T CB -0.246 68.644 68.868 0.036 0.000 0.866 317 T HN 0.166 nan 8.240 nan 0.000 0.434 318 L N 0.429 121.756 121.223 0.174 0.000 2.042 318 L HA -0.156 4.191 4.340 0.011 0.000 0.210 318 L C 2.910 179.895 176.870 0.192 0.000 1.076 318 L CA 1.059 56.042 54.840 0.237 0.000 0.749 318 L CB -0.663 41.542 42.059 0.243 0.000 0.893 318 L HN 0.402 nan 8.230 nan 0.000 0.432 319 C N -0.597 118.802 119.300 0.166 0.000 2.432 319 C HA -0.138 4.328 4.460 0.011 0.000 0.277 319 C C 3.128 178.284 174.990 0.277 0.000 1.249 319 C CA 0.740 59.866 59.018 0.181 0.000 1.725 319 C CB -1.010 26.785 27.740 0.092 0.000 2.028 319 C HN 0.631 nan 8.230 nan 0.000 0.477 320 A N 0.304 123.326 122.820 0.337 0.000 1.873 320 A HA -0.077 4.249 4.320 0.011 0.000 0.215 320 A C 2.106 179.770 177.584 0.133 0.000 1.186 320 A CA 1.420 53.580 52.037 0.205 0.000 0.616 320 A CB -0.641 18.451 19.000 0.154 0.000 0.823 320 A HN 0.603 nan 8.150 nan 0.000 0.442 321 L N -0.641 120.689 121.223 0.178 0.000 2.046 321 L HA -0.177 4.170 4.340 0.011 0.000 0.208 321 L C 2.936 179.890 176.870 0.140 0.000 1.077 321 L CA 1.570 56.513 54.840 0.172 0.000 0.747 321 L CB -0.536 41.670 42.059 0.245 0.000 0.896 321 L HN 0.514 nan 8.230 nan 0.000 0.432 322 S N -0.228 115.562 115.700 0.150 0.000 2.356 322 S HA -0.216 4.261 4.470 0.011 0.000 0.223 322 S C 1.867 176.522 174.600 0.092 0.000 1.032 322 S CA 1.541 59.812 58.200 0.119 0.000 1.005 322 S CB -0.148 63.123 63.200 0.119 0.000 0.867 322 S HN 0.433 nan 8.310 nan 0.000 0.449 323 E N 0.298 120.556 120.200 0.097 0.000 2.110 323 E HA -0.099 4.258 4.350 0.011 0.000 0.193 323 E C 2.086 178.707 176.600 0.035 0.000 0.988 323 E CA 1.576 58.017 56.400 0.069 0.000 0.804 323 E CB -0.234 29.517 29.700 0.085 0.000 0.745 323 E HN 0.681 nan 8.360 nan 0.000 0.458 324 V N -1.010 118.920 119.914 0.027 0.000 3.541 324 V HA 0.039 4.165 4.120 0.011 0.000 0.267 324 V C 1.872 177.975 176.094 0.015 0.000 1.213 324 V CA 1.420 63.723 62.300 0.005 0.000 1.149 324 V CB -0.140 31.673 31.823 -0.016 0.000 0.822 324 V HN 0.230 nan 8.190 nan 0.000 0.462 325 T N -4.066 110.509 114.554 0.036 0.000 2.985 325 T HA 0.189 4.545 4.350 0.011 0.000 0.254 325 T C 0.857 175.580 174.700 0.037 0.000 1.021 325 T CA 0.434 62.556 62.100 0.037 0.000 0.957 325 T CB -0.344 68.557 68.868 0.055 0.000 1.047 325 T HN 0.408 nan 8.240 nan 0.000 0.511 326 N N 1.287 120.011 118.700 0.040 0.000 2.714 326 N HA -0.113 4.634 4.740 0.011 0.000 0.250 326 N C -0.740 174.797 175.510 0.045 0.000 1.117 326 N CA 0.548 53.621 53.050 0.039 0.000 0.719 326 N CB -1.881 36.623 38.487 0.028 0.000 1.081 326 N HN 0.563 nan 8.380 nan 0.000 0.557 327 L N 0.300 121.557 121.223 0.057 0.000 2.334 327 L HA 0.427 4.773 4.340 0.011 0.000 0.273 327 L C 1.037 177.950 176.870 0.072 0.000 1.013 327 L CA -0.819 54.058 54.840 0.062 0.000 0.816 327 L CB 1.707 43.808 42.059 0.070 0.000 1.278 327 L HN 0.146 nan 8.230 nan 0.000 0.431 328 S N 1.132 116.871 115.700 0.065 0.000 2.584 328 S HA 0.222 4.698 4.470 0.011 0.000 0.270 328 S C -1.993 172.661 174.600 0.089 0.000 1.346 328 S CA -0.940 57.300 58.200 0.068 0.000 1.018 328 S CB 0.896 64.128 63.200 0.053 0.000 0.899 328 S HN 0.413 nan 8.310 nan 0.000 0.542 329 P HA -0.079 nan 4.420 nan 0.000 0.216 329 P C 0.778 178.153 177.300 0.125 0.000 1.150 329 P CA 1.175 64.351 63.100 0.127 0.000 0.837 329 P CB -0.035 31.726 31.700 0.102 0.000 0.786 330 D N -1.152 119.300 120.400 0.088 0.000 2.123 330 D HA -0.137 4.509 4.640 0.011 0.000 0.196 330 D C 1.857 178.204 176.300 0.078 0.000 0.992 330 D CA 0.944 54.991 54.000 0.078 0.000 0.833 330 D CB -0.503 40.329 40.800 0.054 0.000 0.954 330 D HN 0.018 nan 8.370 nan 0.000 0.455 331 I N 0.767 121.383 120.570 0.076 0.000 2.252 331 I HA -0.186 3.990 4.170 0.011 0.000 0.245 331 I C 2.233 178.402 176.117 0.087 0.000 1.102 331 I CA 0.608 61.951 61.300 0.071 0.000 1.385 331 I CB -0.702 37.337 38.000 0.065 0.000 1.064 331 I HN 0.073 nan 8.210 nan 0.000 0.414 332 I N 0.589 121.230 120.570 0.119 0.000 2.179 332 I HA -0.294 3.883 4.170 0.011 0.000 0.242 332 I C 2.614 178.801 176.117 0.117 0.000 1.088 332 I CA 1.456 62.848 61.300 0.154 0.000 1.357 332 I CB -1.234 36.906 38.000 0.233 0.000 1.051 332 I HN 0.287 nan 8.210 nan 0.000 0.409 333 Q N 1.296 121.174 119.800 0.130 0.000 2.084 333 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 333 Q C 2.235 178.211 176.000 -0.040 0.000 0.978 333 Q CA 2.241 58.074 55.803 0.050 0.000 0.844 333 Q CB -0.325 28.515 28.738 0.169 0.000 0.898 333 Q HN 0.451 nan 8.270 nan 0.000 0.426 334 A N 0.217 123.049 122.820 0.021 0.000 2.019 334 A HA -0.125 4.202 4.320 0.011 0.000 0.219 334 A C 1.342 178.944 177.584 0.030 0.000 1.164 334 A CA 1.572 53.620 52.037 0.019 0.000 0.644 334 A CB -0.284 18.737 19.000 0.034 0.000 0.805 334 A HN 0.465 nan 8.150 nan 0.000 0.449 335 N N -0.181 118.541 118.700 0.037 0.000 2.282 335 N HA 0.198 4.944 4.740 0.011 0.000 0.240 335 N C -0.906 174.654 175.510 0.084 0.000 1.182 335 N CA 0.202 53.314 53.050 0.104 0.000 0.874 335 N CB 0.783 39.329 38.487 0.097 0.000 1.126 335 N HN 0.262 nan 8.380 nan 0.000 0.516 336 S N 0.332 115.927 115.700 -0.176 0.000 2.638 336 S HA 0.589 5.066 4.470 0.011 0.000 0.274 336 S C -1.468 172.516 174.600 -1.028 0.000 1.157 336 S CA -0.569 57.282 58.200 -0.581 0.000 0.826 336 S CB 2.502 65.432 63.200 -0.450 0.000 1.139 336 S HN 0.114 nan 8.310 nan 0.000 0.474 337 L N 2.044 122.505 121.223 -1.271 0.000 2.476 337 L HA 0.717 5.064 4.340 0.011 0.000 0.269 337 L C -2.130 174.179 176.870 -0.935 0.000 0.965 337 L CA -0.210 53.923 54.840 -1.178 0.000 0.845 337 L CB 0.886 42.197 42.059 -1.247 0.000 1.259 337 L HN 0.544 nan 8.230 nan 0.000 0.403 338 F N 1.965 121.502 119.950 -0.688 0.000 2.492 338 F HA 0.741 5.275 4.527 0.011 0.000 0.327 338 F C 0.422 175.701 175.800 -0.868 0.000 1.079 338 F CA -1.018 56.471 58.000 -0.851 0.000 0.967 338 F CB 2.227 40.540 39.000 -1.145 0.000 1.169 338 F HN 0.344 nan 8.300 nan 0.000 0.472 339 S N 2.418 117.690 115.700 -0.714 0.000 2.707 339 S HA 0.726 5.202 4.470 0.011 0.000 0.303 339 S C -1.487 172.684 174.600 -0.714 0.000 1.132 339 S CA -0.434 57.357 58.200 -0.682 0.000 1.046 339 S CB 0.497 63.234 63.200 -0.771 0.000 1.004 339 S HN 0.293 nan 8.310 nan 0.000 0.483 340 F N 2.247 122.146 119.950 -0.084 0.000 2.551 340 F HA 0.538 5.072 4.527 0.011 0.000 0.316 340 F C -0.630 175.291 175.800 0.201 0.000 1.089 340 F CA -1.167 56.804 58.000 -0.048 0.000 0.915 340 F CB 1.288 40.101 39.000 -0.312 0.000 1.186 340 F HN 0.521 nan 8.300 nan 0.000 0.456 341 Y N 1.914 122.383 120.300 0.281 0.000 2.400 341 Y HA 0.519 5.075 4.550 0.011 0.000 0.335 341 Y C 0.423 176.317 175.900 -0.010 0.000 1.066 341 Y CA -0.330 57.824 58.100 0.089 0.000 1.285 341 Y CB 1.035 39.458 38.460 -0.062 0.000 1.103 341 Y HN 0.863 nan 8.280 nan 0.000 0.490 342 G N 4.466 113.354 108.800 0.146 0.000 2.602 342 G HA2 -0.421 3.546 3.960 0.011 0.000 0.310 342 G HA3 -0.421 3.546 3.960 0.011 0.000 0.310 342 G C 0.845 175.576 174.900 -0.281 0.000 1.183 342 G CA 0.918 45.998 45.100 -0.034 0.000 0.979 342 G HN 0.748 nan 8.290 nan 0.000 0.545 343 D N 1.250 121.345 120.400 -0.508 0.000 2.350 343 D HA 0.125 4.772 4.640 0.011 0.000 0.213 343 D C 0.445 176.714 176.300 -0.051 0.000 1.031 343 D CA 0.705 54.189 54.000 -0.861 0.000 0.861 343 D CB -0.167 40.110 40.800 -0.872 0.000 0.926 343 D HN 0.310 nan 8.370 nan 0.000 0.520 344 D N 1.399 121.848 120.400 0.082 0.000 2.389 344 D HA 0.150 4.796 4.640 0.011 0.000 0.247 344 D C -0.085 176.495 176.300 0.467 0.000 1.128 344 D CA 0.199 54.323 54.000 0.207 0.000 0.884 344 D CB 0.862 41.632 40.800 -0.050 0.000 1.194 344 D HN 0.461 nan 8.370 nan 0.000 0.441 345 E N 2.233 122.730 120.200 0.495 0.000 2.366 345 E HA 0.547 4.904 4.350 0.011 0.000 0.278 345 E C -1.166 175.498 176.600 0.107 0.000 0.923 345 E CA -0.839 55.771 56.400 0.349 0.000 0.761 345 E CB 1.212 31.149 29.700 0.395 0.000 1.231 345 E HN 0.274 nan 8.360 nan 0.000 0.443 346 I N 2.217 122.629 120.570 -0.263 0.000 2.466 346 I HA 0.361 4.537 4.170 0.011 0.000 0.289 346 I C -1.032 174.894 176.117 -0.319 0.000 1.026 346 I CA -1.277 59.816 61.300 -0.346 0.000 1.078 346 I CB 2.148 39.778 38.000 -0.618 0.000 1.249 346 I HN 0.381 nan 8.210 nan 0.000 0.429 347 V N 4.912 124.596 119.914 -0.382 0.000 2.409 347 V HA 0.461 4.587 4.120 0.011 0.000 0.291 347 V C -0.158 175.820 176.094 -0.192 0.000 1.020 347 V CA -0.319 61.778 62.300 -0.339 0.000 0.848 347 V CB 1.774 33.141 31.823 -0.759 0.000 0.990 347 V HN 0.758 nan 8.190 nan 0.000 0.430 348 S N 2.830 118.481 115.700 -0.082 0.000 2.513 348 S HA 0.833 5.310 4.470 0.011 0.000 0.299 348 S C -0.300 174.144 174.600 -0.260 0.000 1.087 348 S CA -0.567 57.569 58.200 -0.107 0.000 1.012 348 S CB 2.065 65.273 63.200 0.013 0.000 1.044 348 S HN 0.863 nan 8.310 nan 0.000 0.485 349 T N 0.340 114.847 114.554 -0.077 0.000 2.840 349 T HA 0.333 4.690 4.350 0.011 0.000 0.317 349 T C -1.007 173.841 174.700 0.246 0.000 1.401 349 T CA -0.540 61.595 62.100 0.057 0.000 1.028 349 T CB 1.438 70.384 68.868 0.129 0.000 1.317 349 T HN 0.402 nan 8.240 nan 0.000 0.495 350 D N 1.708 122.278 120.400 0.283 0.000 2.339 350 D HA 0.272 4.919 4.640 0.011 0.000 0.217 350 D C 0.579 177.045 176.300 0.276 0.000 1.050 350 D CA 0.303 54.433 54.000 0.215 0.000 0.856 350 D CB 0.205 41.079 40.800 0.123 0.000 0.922 350 D HN 0.529 nan 8.370 nan 0.000 0.518 351 I N 1.248 121.972 120.570 0.256 0.000 2.474 351 I HA 0.038 4.215 4.170 0.011 0.000 0.287 351 I C 0.671 176.860 176.117 0.121 0.000 1.048 351 I CA -0.789 60.620 61.300 0.181 0.000 1.383 351 I CB 0.897 38.977 38.000 0.132 0.000 1.412 351 I HN -0.373 nan 8.210 nan 0.000 0.531 352 K N 7.398 127.818 120.400 0.033 0.000 2.383 352 K HA 0.404 4.730 4.320 0.011 0.000 0.286 352 K C -1.241 175.260 176.600 -0.166 0.000 1.051 352 K CA 0.298 56.467 56.287 -0.197 0.000 0.974 352 K CB 0.215 32.665 32.500 -0.083 0.000 0.968 352 K HN 0.479 nan 8.250 nan 0.000 0.475 353 L N 2.762 123.830 121.223 -0.259 0.000 2.342 353 L HA 0.386 4.733 4.340 0.011 0.000 0.271 353 L C -0.309 176.478 176.870 -0.138 0.000 1.008 353 L CA -1.122 53.638 54.840 -0.134 0.000 0.818 353 L CB 1.785 43.798 42.059 -0.076 0.000 1.296 353 L HN 0.629 nan 8.230 nan 0.000 0.427 354 D N 3.731 124.076 120.400 -0.092 0.000 2.428 354 D HA 0.184 4.831 4.640 0.011 0.000 0.221 354 D C -1.650 174.595 176.300 -0.093 0.000 1.123 354 D CA -1.966 51.984 54.000 -0.084 0.000 0.869 354 D CB 1.669 42.433 40.800 -0.061 0.000 1.032 354 D HN 0.210 nan 8.370 nan 0.000 0.506 355 P HA -0.158 nan 4.420 nan 0.000 0.219 355 P C 1.149 178.385 177.300 -0.106 0.000 1.146 355 P CA 0.836 63.865 63.100 -0.119 0.000 0.808 355 P CB 0.610 32.252 31.700 -0.096 0.000 0.779 356 E N 0.550 120.702 120.200 -0.081 0.000 2.047 356 E HA -0.158 4.198 4.350 0.011 0.000 0.191 356 E C 1.970 178.523 176.600 -0.077 0.000 0.987 356 E CA 1.118 57.475 56.400 -0.071 0.000 0.799 356 E CB -0.068 29.599 29.700 -0.054 0.000 0.752 356 E HN 0.177 nan 8.360 nan 0.000 0.449 357 K N 0.139 120.494 120.400 -0.075 0.000 2.103 357 K HA -0.122 4.205 4.320 0.011 0.000 0.204 357 K C 2.179 178.721 176.600 -0.095 0.000 1.052 357 K CA 0.616 56.858 56.287 -0.075 0.000 0.945 357 K CB -0.090 32.374 32.500 -0.060 0.000 0.722 357 K HN 0.114 nan 8.250 nan 0.000 0.443 358 L N 1.405 122.565 121.223 -0.105 0.000 2.056 358 L HA -0.127 4.220 4.340 0.011 0.000 0.207 358 L C 1.971 178.760 176.870 -0.134 0.000 1.078 358 L CA 1.912 56.679 54.840 -0.122 0.000 0.749 358 L CB -0.739 41.227 42.059 -0.155 0.000 0.901 358 L HN 0.070 nan 8.230 nan 0.000 0.433 359 T N -0.105 114.369 114.554 -0.133 0.000 2.720 359 T HA -0.177 4.180 4.350 0.011 0.000 0.268 359 T C 1.874 176.513 174.700 -0.102 0.000 1.037 359 T CA 1.468 63.500 62.100 -0.114 0.000 1.144 359 T CB -0.488 68.318 68.868 -0.103 0.000 0.864 359 T HN 0.524 nan 8.240 nan 0.000 0.444 360 A N 1.258 124.014 122.820 -0.105 0.000 1.930 360 A HA -0.040 4.287 4.320 0.011 0.000 0.217 360 A C 2.181 179.673 177.584 -0.153 0.000 1.175 360 A CA 1.764 53.738 52.037 -0.105 0.000 0.627 360 A CB -0.417 18.531 19.000 -0.086 0.000 0.815 360 A HN 0.328 nan 8.150 nan 0.000 0.443 361 K N 0.269 120.548 120.400 -0.201 0.000 2.057 361 K HA 0.031 4.357 4.320 0.011 0.000 0.206 361 K C 1.706 177.989 176.600 -0.529 0.000 1.050 361 K CA 1.337 57.406 56.287 -0.363 0.000 0.935 361 K CB -0.633 31.670 32.500 -0.328 0.000 0.715 361 K HN 0.460 nan 8.250 nan 0.000 0.439 362 L N 0.507 121.557 121.223 -0.288 0.000 2.017 362 L HA -0.178 4.168 4.340 0.011 0.000 0.208 362 L C 2.286 179.111 176.870 -0.075 0.000 1.073 362 L CA 1.580 56.337 54.840 -0.138 0.000 0.745 362 L CB -0.393 41.706 42.059 0.067 0.000 0.894 362 L HN 0.152 nan 8.230 nan 0.000 0.432 363 K N -0.151 120.205 120.400 -0.074 0.000 2.147 363 K HA -0.227 4.100 4.320 0.011 0.000 0.205 363 K C 1.989 178.555 176.600 -0.055 0.000 1.049 363 K CA 1.265 57.525 56.287 -0.045 0.000 0.936 363 K CB -0.143 32.329 32.500 -0.046 0.000 0.722 363 K HN 0.347 nan 8.250 nan 0.000 0.446 364 E N 0.396 120.530 120.200 -0.111 0.000 2.153 364 E HA -0.190 4.167 4.350 0.011 0.000 0.194 364 E C 1.071 177.701 176.600 0.050 0.000 0.988 364 E CA 0.986 57.343 56.400 -0.070 0.000 0.811 364 E CB 0.066 29.688 29.700 -0.131 0.000 0.746 364 E HN 0.309 nan 8.360 nan 0.000 0.466 365 Y N -0.386 119.878 120.300 -0.061 0.000 2.578 365 Y HA 0.167 4.724 4.550 0.012 0.000 0.297 365 Y C 1.803 177.623 175.900 -0.134 0.000 1.176 365 Y CA 0.760 58.804 58.100 -0.094 0.000 1.315 365 Y CB 0.056 38.455 38.460 -0.101 0.000 1.031 365 Y HN 0.288 nan 8.280 nan 0.000 0.524 366 G N -0.371 108.445 108.800 0.027 0.000 2.175 366 G HA2 -0.254 3.713 3.960 0.011 0.000 0.244 366 G HA3 -0.254 3.713 3.960 0.011 0.000 0.244 366 G C 0.162 175.007 174.900 -0.093 0.000 0.982 366 G CA 0.078 45.144 45.100 -0.057 0.000 0.641 366 G HN 0.255 nan 8.290 nan 0.000 0.527 367 L N -0.318 120.872 121.223 -0.055 0.000 2.466 367 L HA 0.540 4.887 4.340 0.011 0.000 0.257 367 L C 0.797 177.718 176.870 0.086 0.000 1.189 367 L CA -0.254 54.571 54.840 -0.026 0.000 0.813 367 L CB 0.715 42.794 42.059 0.034 0.000 1.118 367 L HN 0.018 nan 8.230 nan 0.000 0.471 368 K N 2.132 122.647 120.400 0.191 0.000 2.762 368 K HA 0.297 4.624 4.320 0.011 0.000 0.180 368 K C -2.499 174.169 176.600 0.113 0.000 1.067 368 K CA -1.532 54.827 56.287 0.121 0.000 0.973 368 K CB 0.763 33.301 32.500 0.062 0.000 1.290 368 K HN 0.288 nan 8.250 nan 0.000 0.604 369 P HA 0.007 nan 4.420 nan 0.000 0.268 369 P C -0.376 176.825 177.300 -0.165 0.000 1.205 369 P CA 0.126 63.047 63.100 -0.299 0.000 0.771 369 P CB 1.139 32.690 31.700 -0.248 0.000 0.858 379 L N 0.111 121.273 121.223 -0.102 0.000 2.479 379 L HA 0.315 4.661 4.340 0.011 0.000 0.270 379 L C 0.269 177.094 176.870 -0.076 0.000 1.236 379 L CA -0.413 54.362 54.840 -0.107 0.000 0.823 379 L CB 0.298 42.241 42.059 -0.193 0.000 1.098 379 L HN 0.111 nan 8.230 nan 0.000 0.500 380 V N 3.261 123.157 119.914 -0.029 0.000 2.398 380 V HA 0.365 4.491 4.120 0.011 0.000 0.286 380 V C 0.109 176.243 176.094 0.066 0.000 1.026 380 V CA -0.342 61.965 62.300 0.012 0.000 0.868 380 V CB 1.595 33.435 31.823 0.028 0.000 0.982 380 V HN 0.411 nan 8.190 nan 0.000 0.443 381 I N 4.083 124.694 120.570 0.068 0.000 2.339 381 I HA 0.434 4.610 4.170 0.011 0.000 0.290 381 I C 0.271 176.489 176.117 0.169 0.000 0.994 381 I CA 0.123 61.508 61.300 0.143 0.000 1.191 381 I CB 1.778 39.831 38.000 0.089 0.000 1.343 381 I HN 0.622 nan 8.210 nan 0.000 0.458 382 S N 4.122 119.956 115.700 0.223 0.000 2.578 382 S HA 0.362 4.839 4.470 0.011 0.000 0.301 382 S C 0.417 175.191 174.600 0.290 0.000 1.091 382 S CA -0.558 57.772 58.200 0.217 0.000 1.032 382 S CB 1.465 64.769 63.200 0.172 0.000 1.064 382 S HN 0.674 nan 8.310 nan 0.000 0.508 383 E N 1.095 121.436 120.200 0.234 0.000 2.463 383 E HA 0.159 4.515 4.350 0.011 0.000 0.193 383 E C -0.878 175.865 176.600 0.238 0.000 1.041 383 E CA 0.028 56.544 56.400 0.192 0.000 0.879 383 E CB 0.384 30.144 29.700 0.099 0.000 0.997 383 E HN 0.460 nan 8.360 nan 0.000 0.478 384 D N 0.521 121.067 120.400 0.243 0.000 2.757 384 D HA 0.060 4.706 4.640 0.011 0.000 0.249 384 D C 0.179 176.489 176.300 0.016 0.000 1.168 384 D CA -0.542 53.548 54.000 0.151 0.000 0.870 384 D CB 1.998 42.861 40.800 0.105 0.000 1.411 384 D HN -0.061 nan 8.370 nan 0.000 0.525 385 L N 3.924 125.035 121.223 -0.186 0.000 2.217 385 L HA 0.154 4.501 4.340 0.011 0.000 0.211 385 L C 0.472 177.255 176.870 -0.145 0.000 1.107 385 L CA 0.837 55.393 54.840 -0.473 0.000 0.783 385 L CB -0.570 40.985 42.059 -0.840 0.000 0.919 385 L HN 0.397 nan 8.230 nan 0.000 0.442 386 N N 1.003 119.758 118.700 0.091 0.000 2.294 386 N HA 0.071 4.818 4.740 0.011 0.000 0.263 386 N C 1.197 176.684 175.510 -0.038 0.000 1.281 386 N CA 1.355 54.437 53.050 0.054 0.000 0.846 386 N CB 0.333 38.836 38.487 0.026 0.000 1.061 386 N HN 0.498 nan 8.380 nan 0.000 0.478 387 G N 0.919 109.668 108.800 -0.084 0.000 2.217 387 G HA2 -0.274 3.693 3.960 0.011 0.000 0.246 387 G HA3 -0.274 3.693 3.960 0.011 0.000 0.246 387 G C 0.120 174.968 174.900 -0.086 0.000 0.990 387 G CA -0.220 44.833 45.100 -0.078 0.000 0.627 387 G HN 0.440 nan 8.290 nan 0.000 0.522 388 L N 1.760 122.909 121.223 -0.123 0.000 2.473 388 L HA 0.600 4.947 4.340 0.011 0.000 0.268 388 L C 1.308 178.095 176.870 -0.139 0.000 1.215 388 L CA 1.178 55.944 54.840 -0.124 0.000 0.823 388 L CB 0.883 42.834 42.059 -0.181 0.000 1.099 388 L HN 0.567 nan 8.230 nan 0.000 0.483 389 T N -1.209 113.306 114.554 -0.065 0.000 2.907 389 T HA 0.744 5.100 4.350 0.011 0.000 0.292 389 T C -1.023 173.747 174.700 0.118 0.000 1.043 389 T CA -0.646 61.444 62.100 -0.018 0.000 1.003 389 T CB 1.547 70.412 68.868 -0.004 0.000 1.084 389 T HN 0.289 nan 8.240 nan 0.000 0.483 390 F N 3.166 123.071 119.950 -0.074 0.000 2.670 390 F HA 0.461 4.995 4.527 0.011 0.000 0.332 390 F C -0.249 175.551 175.800 0.000 0.000 1.179 390 F CA -1.529 56.457 58.000 -0.023 0.000 1.076 390 F CB 0.922 39.924 39.000 0.003 0.000 1.322 390 F HN 0.831 nan 8.300 nan 0.000 0.515 391 L N 6.303 127.226 121.223 -0.499 0.000 3.717 391 L HA -0.333 4.014 4.340 0.011 0.000 0.414 391 L C 0.944 177.712 176.870 -0.171 0.000 1.228 391 L CA 0.984 55.572 54.840 -0.419 0.000 0.918 391 L CB -1.329 40.436 42.059 -0.490 0.000 1.865 391 L HN 0.909 nan 8.230 nan 0.000 0.922 392 R N -1.675 118.764 120.500 -0.102 0.000 3.878 392 R HA -0.152 4.194 4.340 0.011 0.000 0.330 392 R C 0.435 176.729 176.300 -0.009 0.000 1.186 392 R CA 1.460 57.534 56.100 -0.043 0.000 0.885 392 R CB -0.648 29.626 30.300 -0.043 0.000 1.377 392 R HN 0.516 nan 8.270 nan 0.000 0.523 393 R N -0.411 120.093 120.500 0.006 0.000 2.589 393 R HA 0.356 4.702 4.340 0.011 0.000 0.293 393 R C -0.459 175.827 176.300 -0.023 0.000 0.963 393 R CA -0.481 55.633 56.100 0.024 0.000 0.905 393 R CB 1.743 32.094 30.300 0.084 0.000 1.144 393 R HN -0.110 nan 8.270 nan 0.000 0.459 394 T N 2.617 117.133 114.554 -0.065 0.000 2.767 394 T HA 0.191 4.547 4.350 0.011 0.000 0.288 394 T C -0.015 174.537 174.700 -0.247 0.000 0.963 394 T CA -0.716 61.306 62.100 -0.131 0.000 1.019 394 T CB 0.944 69.751 68.868 -0.103 0.000 0.923 394 T HN 0.391 nan 8.240 nan 0.000 0.468 395 V N 2.699 122.407 119.914 -0.343 0.000 2.508 395 V HA 0.620 4.747 4.120 0.011 0.000 0.281 395 V C 0.067 175.975 176.094 -0.311 0.000 1.041 395 V CA -0.327 61.657 62.300 -0.525 0.000 1.016 395 V CB 0.147 31.479 31.823 -0.819 0.000 0.984 395 V HN 0.877 nan 8.190 nan 0.000 0.478 396 T N 5.223 119.553 114.554 -0.373 0.000 2.909 396 T HA 0.607 4.963 4.350 0.011 0.000 0.299 396 T C -0.579 173.795 174.700 -0.544 0.000 1.073 396 T CA -0.684 61.101 62.100 -0.525 0.000 0.999 396 T CB 2.134 70.417 68.868 -0.976 0.000 1.098 396 T HN 0.901 nan 8.240 nan 0.000 0.477 397 R N 1.791 121.936 120.500 -0.592 0.000 2.599 397 R HA 0.592 4.939 4.340 0.011 0.000 0.295 397 R C -1.416 174.730 176.300 -0.256 0.000 0.963 397 R CA -0.585 55.070 56.100 -0.741 0.000 0.883 397 R CB 1.107 30.486 30.300 -1.535 0.000 1.171 397 R HN 0.885 nan 8.270 nan 0.000 0.450 398 D N 3.350 123.738 120.400 -0.020 0.000 2.714 398 D HA 0.382 5.029 4.640 0.011 0.000 0.278 398 D C -2.121 174.174 176.300 -0.008 0.000 1.102 398 D CA -1.842 52.186 54.000 0.046 0.000 1.108 398 D CB 0.826 41.758 40.800 0.220 0.000 1.444 398 D HN 0.155 nan 8.370 nan 0.000 0.568 399 P HA -0.014 nan 4.420 nan 0.000 0.218 399 P C 0.988 178.305 177.300 0.028 0.000 1.146 399 P CA 2.268 65.369 63.100 0.003 0.000 0.813 399 P CB 0.003 31.709 31.700 0.010 0.000 0.778 400 A N -1.645 121.230 122.820 0.092 0.000 2.123 400 A HA 0.470 4.796 4.320 0.011 0.000 0.214 400 A C 1.206 178.880 177.584 0.151 0.000 1.152 400 A CA 1.235 53.346 52.037 0.123 0.000 0.728 400 A CB -0.564 18.591 19.000 0.259 0.000 0.814 400 A HN 0.349 nan 8.150 nan 0.000 0.464 401 G N -2.743 106.126 108.800 0.114 0.000 2.302 401 G HA2 0.169 4.136 3.960 0.011 0.000 0.276 401 G HA3 0.169 4.136 3.960 0.011 0.000 0.276 401 G C -1.411 173.561 174.900 0.120 0.000 1.316 401 G CA -0.682 44.484 45.100 0.110 0.000 0.988 401 G HN 0.331 nan 8.290 nan 0.000 0.479 402 W N 0.423 121.880 121.300 0.262 0.000 2.381 402 W HA 0.740 5.407 4.660 0.011 0.000 0.329 402 W C 0.248 177.025 176.519 0.430 0.000 1.157 402 W CA -0.002 57.506 57.345 0.272 0.000 1.240 402 W CB 1.270 30.876 29.460 0.244 0.000 1.199 402 W HN 0.640 nan 8.180 nan 0.000 0.579 403 F N 0.022 120.200 119.950 0.381 0.000 2.713 403 F HA 0.839 5.373 4.527 0.011 0.000 0.311 403 F C -0.374 175.577 175.800 0.252 0.000 1.141 403 F CA -2.379 55.785 58.000 0.274 0.000 0.939 403 F CB 0.693 39.714 39.000 0.034 0.000 1.325 403 F HN 0.432 nan 8.300 nan 0.000 0.453 404 G N 1.531 110.541 108.800 0.351 0.000 2.422 404 G HA2 0.549 4.515 3.960 0.011 0.000 0.317 404 G HA3 0.549 4.515 3.960 0.011 0.000 0.317 404 G C -1.557 173.407 174.900 0.106 0.000 1.210 404 G CA -0.995 44.202 45.100 0.161 0.000 0.930 404 G HN 0.648 nan 8.290 nan 0.000 0.468 405 K N 1.682 122.055 120.400 -0.045 0.000 2.227 405 K HA 0.291 4.618 4.320 0.011 0.000 0.280 405 K C -0.257 176.358 176.600 0.025 0.000 1.041 405 K CA -0.666 55.579 56.287 -0.070 0.000 0.905 405 K CB 1.895 34.220 32.500 -0.292 0.000 1.068 405 K HN 0.370 nan 8.250 nan 0.000 0.470 406 L N 3.049 124.348 121.223 0.127 0.000 2.380 406 L HA 0.102 4.448 4.340 0.011 0.000 0.273 406 L C 0.027 177.010 176.870 0.189 0.000 1.138 406 L CA 0.001 54.929 54.840 0.148 0.000 0.832 406 L CB 0.588 42.735 42.059 0.146 0.000 1.124 406 L HN 0.509 nan 8.230 nan 0.000 0.454 407 E N 2.609 122.851 120.200 0.070 0.000 2.608 407 E HA -0.122 4.235 4.350 0.011 0.000 0.259 407 E C 0.770 177.319 176.600 -0.085 0.000 0.951 407 E CA 0.882 57.281 56.400 -0.002 0.000 0.945 407 E CB 0.568 30.251 29.700 -0.029 0.000 0.916 407 E HN 0.719 nan 8.360 nan 0.000 0.477 408 Q N 2.212 121.846 119.800 -0.277 0.000 2.135 408 Q HA -0.206 4.140 4.340 0.011 0.000 0.204 408 Q C 1.869 177.831 176.000 -0.063 0.000 0.981 408 Q CA 1.785 57.334 55.803 -0.424 0.000 0.856 408 Q CB -0.158 28.136 28.738 -0.739 0.000 0.902 408 Q HN 0.774 nan 8.270 nan 0.000 0.425 409 S N -0.002 115.653 115.700 -0.075 0.000 2.399 409 S HA -0.102 4.375 4.470 0.011 0.000 0.231 409 S C 2.035 176.597 174.600 -0.064 0.000 1.022 409 S CA 1.282 59.445 58.200 -0.061 0.000 0.983 409 S CB -0.206 62.904 63.200 -0.150 0.000 0.803 409 S HN 0.132 nan 8.310 nan 0.000 0.480 410 S N 1.654 117.315 115.700 -0.065 0.000 2.423 410 S HA 0.190 4.666 4.470 0.011 0.000 0.231 410 S C 1.653 176.284 174.600 0.052 0.000 1.014 410 S CA 1.022 59.203 58.200 -0.031 0.000 0.965 410 S CB -0.425 62.764 63.200 -0.018 0.000 0.785 410 S HN 0.543 nan 8.310 nan 0.000 0.495 411 I N 0.641 121.272 120.570 0.102 0.000 2.480 411 I HA -0.033 4.143 4.170 0.011 0.000 0.251 411 I C 1.784 177.994 176.117 0.155 0.000 1.124 411 I CA 0.853 62.252 61.300 0.165 0.000 1.444 411 I CB -0.141 38.032 38.000 0.288 0.000 1.098 411 I HN 0.206 nan 8.210 nan 0.000 0.428 412 L N 0.188 121.518 121.223 0.178 0.000 2.240 412 L HA -0.072 4.275 4.340 0.011 0.000 0.211 412 L C 2.649 179.666 176.870 0.245 0.000 1.106 412 L CA 0.736 55.693 54.840 0.196 0.000 0.793 412 L CB -0.388 41.819 42.059 0.247 0.000 0.927 412 L HN 0.151 nan 8.230 nan 0.000 0.446 413 R N 0.605 121.229 120.500 0.208 0.000 2.091 413 R HA -0.229 4.118 4.340 0.011 0.000 0.238 413 R C 2.296 178.800 176.300 0.341 0.000 1.136 413 R CA 1.838 58.111 56.100 0.288 0.000 0.959 413 R CB -0.121 30.271 30.300 0.153 0.000 0.856 413 R HN 0.536 nan 8.270 nan 0.000 0.437 414 Q N -0.717 119.210 119.800 0.212 0.000 2.436 414 Q HA -0.101 4.245 4.340 0.011 0.000 0.209 414 Q C 1.229 177.277 176.000 0.080 0.000 0.965 414 Q CA 0.691 56.606 55.803 0.186 0.000 0.910 414 Q CB 0.080 28.897 28.738 0.132 0.000 0.980 414 Q HN 0.272 nan 8.270 nan 0.000 0.491 415 M N -0.439 119.136 119.600 -0.041 0.000 2.562 415 M HA 0.024 4.511 4.480 0.011 0.000 0.257 415 M C 0.326 176.270 176.300 -0.593 0.000 1.099 415 M CA 0.956 56.039 55.300 -0.361 0.000 1.099 415 M CB -0.395 31.861 32.600 -0.574 0.000 1.427 415 M HN 0.287 nan 8.290 nan 0.000 0.489 416 Y N -3.154 117.133 120.300 -0.022 0.000 2.430 416 Y HA 0.178 4.734 4.550 0.011 0.000 0.254 416 Y C 0.114 175.792 175.900 -0.370 0.000 1.088 416 Y CA -0.735 57.229 58.100 -0.228 0.000 1.267 416 Y CB 0.353 38.625 38.460 -0.313 0.000 1.204 416 Y HN 0.043 nan 8.280 nan 0.000 0.515 417 W N -0.394 121.046 121.300 0.235 0.000 2.819 417 W HA 0.600 5.267 4.660 0.012 0.000 0.337 417 W C -0.191 176.480 176.519 0.254 0.000 1.077 417 W CA -0.833 56.670 57.345 0.263 0.000 1.226 417 W CB 1.950 31.558 29.460 0.247 0.000 1.419 417 W HN -0.454 nan 8.180 nan 0.000 0.502 418 T N 1.716 116.623 114.554 0.588 0.000 2.883 418 T HA 0.573 4.929 4.350 0.011 0.000 0.296 418 T C -0.799 174.149 174.700 0.413 0.000 1.117 418 T CA -0.809 61.528 62.100 0.394 0.000 1.006 418 T CB 1.089 70.088 68.868 0.217 0.000 1.191 418 T HN 0.398 nan 8.240 nan 0.000 0.508 419 R N 1.112 121.740 120.500 0.212 0.000 2.368 419 R HA 0.682 5.028 4.340 0.011 0.000 0.302 419 R C 0.271 176.551 176.300 -0.033 0.000 1.002 419 R CA -0.595 55.549 56.100 0.073 0.000 0.929 419 R CB 1.549 31.826 30.300 -0.039 0.000 1.073 419 R HN 0.787 nan 8.270 nan 0.000 0.464 420 G N 2.450 111.235 108.800 -0.025 0.000 2.815 420 G HA2 0.455 4.421 3.960 0.011 0.000 0.305 420 G HA3 0.455 4.421 3.960 0.011 0.000 0.305 420 G C -2.831 172.098 174.900 0.048 0.000 1.277 420 G CA -0.909 44.057 45.100 -0.223 0.000 0.795 420 G HN 0.294 nan 8.290 nan 0.000 0.528 421 P HA 0.171 nan 4.420 nan 0.000 0.271 421 P C -0.416 177.102 177.300 0.363 0.000 1.233 421 P CA -0.526 62.684 63.100 0.182 0.000 0.789 421 P CB 0.364 32.154 31.700 0.150 0.000 0.951 422 N N 1.135 119.970 118.700 0.226 0.000 2.412 422 N HA 0.040 4.787 4.740 0.011 0.000 0.258 422 N C 0.048 175.717 175.510 0.265 0.000 1.236 422 N CA 0.528 53.700 53.050 0.204 0.000 0.882 422 N CB -0.391 38.163 38.487 0.111 0.000 1.066 422 N HN 0.620 nan 8.380 nan 0.000 0.465 423 H N -2.003 117.032 119.070 -0.058 0.000 2.990 423 H HA 0.400 4.962 4.556 0.010 0.000 0.336 423 H C -0.245 174.963 175.328 -0.200 0.000 1.306 423 H CA -0.802 55.139 56.048 -0.178 0.000 1.118 423 H CB 1.264 30.744 29.762 -0.470 0.000 1.856 423 H HN 0.329 nan 8.280 nan 0.000 0.538 424 E N -0.460 119.557 120.200 -0.306 0.000 2.340 424 E HA -0.031 4.326 4.350 0.011 0.000 0.194 424 E C -0.382 175.975 176.600 -0.406 0.000 0.996 424 E CA 0.393 56.616 56.400 -0.294 0.000 0.869 424 E CB 0.545 30.151 29.700 -0.157 0.000 0.835 424 E HN 0.381 nan 8.360 nan 0.000 0.493 425 D N -0.001 120.028 120.400 -0.618 0.000 2.462 425 D HA 0.127 4.773 4.640 0.011 0.000 0.245 425 D C -2.128 173.841 176.300 -0.552 0.000 1.122 425 D CA -2.545 51.201 54.000 -0.423 0.000 0.864 425 D CB 1.610 42.282 40.800 -0.213 0.000 1.098 425 D HN -0.248 nan 8.370 nan 0.000 0.541 426 P HA -0.124 nan 4.420 nan 0.000 0.219 426 P C 1.240 178.689 177.300 0.248 0.000 1.146 426 P CA 0.941 64.057 63.100 0.027 0.000 0.808 426 P CB 0.194 32.011 31.700 0.194 0.000 0.779 427 S N -1.416 114.362 115.700 0.130 0.000 2.515 427 S HA -0.091 4.385 4.470 0.011 0.000 0.231 427 S C 0.918 175.601 174.600 0.138 0.000 0.987 427 S CA -0.069 58.209 58.200 0.129 0.000 0.936 427 S CB -0.983 62.268 63.200 0.085 0.000 0.766 427 S HN 0.197 nan 8.310 nan 0.000 0.528 428 E N 2.637 122.916 120.200 0.133 0.000 2.415 428 E HA 0.117 4.474 4.350 0.011 0.000 0.263 428 E C 0.019 176.866 176.600 0.412 0.000 0.995 428 E CA 0.054 56.580 56.400 0.210 0.000 0.915 428 E CB 0.500 30.286 29.700 0.142 0.000 0.951 428 E HN 0.530 nan 8.360 nan 0.000 0.449 429 T N 2.117 116.906 114.554 0.392 0.000 2.934 429 T HA 0.565 4.921 4.350 0.011 0.000 0.283 429 T C -0.005 174.949 174.700 0.424 0.000 1.005 429 T CA -0.940 61.388 62.100 0.380 0.000 1.041 429 T CB 1.299 70.280 68.868 0.188 0.000 1.042 429 T HN 0.584 nan 8.240 nan 0.000 0.505 430 M N 1.944 121.694 119.600 0.250 0.000 2.421 430 M HA 0.525 5.011 4.480 0.011 0.000 0.287 430 M C -1.920 174.372 176.300 -0.012 0.000 1.183 430 M CA -0.925 54.364 55.300 -0.017 0.000 0.916 430 M CB 1.883 34.262 32.600 -0.368 0.000 1.701 430 M HN 0.682 nan 8.290 nan 0.000 0.470 431 I N 5.417 125.950 120.570 -0.063 0.000 2.396 431 I HA 0.308 4.485 4.170 0.011 0.000 0.289 431 I C -1.953 174.138 176.117 -0.043 0.000 1.056 431 I CA -1.692 59.579 61.300 -0.048 0.000 1.365 431 I CB 0.637 38.594 38.000 -0.071 0.000 1.407 431 I HN 0.521 nan 8.210 nan 0.000 0.509 432 P HA 0.080 nan 4.420 nan 0.000 0.269 432 P C -0.749 176.583 177.300 0.053 0.000 1.209 432 P CA -0.108 63.026 63.100 0.056 0.000 0.776 432 P CB 0.296 32.026 31.700 0.050 0.000 0.876 433 H N -0.275 118.777 119.070 -0.031 0.000 2.848 433 H HA 0.169 4.732 4.556 0.011 0.000 0.341 433 H C 0.765 176.086 175.328 -0.012 0.000 1.060 433 H CA 0.407 56.439 56.048 -0.026 0.000 1.444 433 H CB 0.041 29.787 29.762 -0.027 0.000 1.446 433 H HN 0.337 nan 8.280 nan 0.000 0.583 434 S N 3.868 119.597 115.700 0.048 0.000 2.568 434 S HA 0.106 4.582 4.470 0.011 0.000 0.282 434 S C -0.140 174.493 174.600 0.054 0.000 1.338 434 S CA -0.755 57.472 58.200 0.045 0.000 1.045 434 S CB 0.833 64.056 63.200 0.037 0.000 0.873 434 S HN 0.570 nan 8.310 nan 0.000 0.516 435 Q N 1.202 121.019 119.800 0.027 0.000 2.394 435 Q HA 0.436 4.782 4.340 0.011 0.000 0.273 435 Q C -0.575 175.372 176.000 -0.087 0.000 1.089 435 Q CA -0.610 55.185 55.803 -0.013 0.000 0.812 435 Q CB 2.161 30.890 28.738 -0.015 0.000 1.353 435 Q HN 0.741 nan 8.270 nan 0.000 0.438 436 R N 1.487 121.908 120.500 -0.132 0.000 2.457 436 R HA 0.248 4.595 4.340 0.011 0.000 0.284 436 R C -1.545 174.572 176.300 -0.306 0.000 1.024 436 R CA -1.694 54.240 56.100 -0.278 0.000 1.025 436 R CB 0.306 30.490 30.300 -0.193 0.000 1.063 436 R HN 0.254 nan 8.270 nan 0.000 0.493 437 P HA -0.242 nan 4.420 nan 0.000 0.218 437 P C 1.170 178.342 177.300 -0.214 0.000 1.152 437 P CA 1.321 64.218 63.100 -0.338 0.000 0.857 437 P CB 0.058 31.534 31.700 -0.374 0.000 0.787 438 I N -0.905 119.554 120.570 -0.184 0.000 2.454 438 I HA -0.281 3.896 4.170 0.011 0.000 0.254 438 I C 1.792 177.863 176.117 -0.076 0.000 1.156 438 I CA 1.597 62.827 61.300 -0.116 0.000 1.433 438 I CB -0.104 37.850 38.000 -0.077 0.000 1.082 438 I HN 0.003 nan 8.210 nan 0.000 0.432 439 Q N -0.081 119.671 119.800 -0.080 0.000 2.389 439 Q HA 0.029 4.375 4.340 0.011 0.000 0.204 439 Q C 1.744 177.725 176.000 -0.031 0.000 0.944 439 Q CA 0.678 56.458 55.803 -0.038 0.000 0.908 439 Q CB 0.336 29.053 28.738 -0.036 0.000 1.002 439 Q HN 0.518 nan 8.270 nan 0.000 0.493 440 L N -0.265 120.917 121.223 -0.069 0.000 2.607 440 L HA 0.090 4.436 4.340 0.011 0.000 0.228 440 L C 1.803 178.638 176.870 -0.058 0.000 1.123 440 L CA -0.249 54.557 54.840 -0.056 0.000 0.890 440 L CB 0.062 42.071 42.059 -0.083 0.000 1.103 440 L HN 0.274 nan 8.230 nan 0.000 0.468 441 M N -0.586 118.954 119.600 -0.099 0.000 2.108 441 M HA -0.186 4.301 4.480 0.011 0.000 0.261 441 M C 2.413 178.719 176.300 0.010 0.000 1.066 441 M CA 1.506 56.682 55.300 -0.208 0.000 1.107 441 M CB -0.942 31.399 32.600 -0.431 0.000 1.356 441 M HN 0.159 nan 8.290 nan 0.000 0.406 442 S N 1.111 116.903 115.700 0.154 0.000 2.359 442 S HA -0.149 4.328 4.470 0.011 0.000 0.224 442 S C 1.859 176.572 174.600 0.187 0.000 1.035 442 S CA 1.339 59.684 58.200 0.242 0.000 1.018 442 S CB -0.443 62.861 63.200 0.175 0.000 0.876 442 S HN 0.405 nan 8.310 nan 0.000 0.448 443 L N 1.641 122.936 121.223 0.119 0.000 2.046 443 L HA 0.019 4.366 4.340 0.011 0.000 0.208 443 L C 1.941 178.893 176.870 0.137 0.000 1.077 443 L CA 1.619 56.525 54.840 0.111 0.000 0.747 443 L CB -0.576 41.517 42.059 0.057 0.000 0.896 443 L HN 0.274 nan 8.230 nan 0.000 0.432 444 L N -0.549 120.740 121.223 0.111 0.000 2.083 444 L HA -0.094 4.253 4.340 0.011 0.000 0.209 444 L C 2.561 179.641 176.870 0.350 0.000 1.083 444 L CA 1.203 56.153 54.840 0.183 0.000 0.752 444 L CB -1.404 40.731 42.059 0.126 0.000 0.899 444 L HN 0.466 nan 8.230 nan 0.000 0.433 445 G N -0.512 108.462 108.800 0.291 0.000 2.446 445 G HA2 -0.227 3.740 3.960 0.011 0.000 0.217 445 G HA3 -0.227 3.740 3.960 0.011 0.000 0.217 445 G C 1.451 176.511 174.900 0.265 0.000 1.168 445 G CA 0.419 45.721 45.100 0.336 0.000 0.771 445 G HN 0.285 nan 8.290 nan 0.000 0.551 446 E N 0.926 121.279 120.200 0.257 0.000 2.085 446 E HA -0.122 4.234 4.350 0.011 0.000 0.194 446 E C 2.922 179.761 176.600 0.400 0.000 0.994 446 E CA 1.124 57.679 56.400 0.259 0.000 0.801 446 E CB -0.486 29.354 29.700 0.234 0.000 0.743 446 E HN 0.395 nan 8.360 nan 0.000 0.453 447 A N 1.456 124.552 122.820 0.460 0.000 1.930 447 A HA -0.007 4.319 4.320 0.011 0.000 0.217 447 A C 2.416 180.422 177.584 0.703 0.000 1.175 447 A CA 1.667 54.103 52.037 0.665 0.000 0.627 447 A CB -0.442 18.789 19.000 0.385 0.000 0.815 447 A HN 0.256 nan 8.150 nan 0.000 0.443 448 A N -0.089 123.070 122.820 0.564 0.000 2.019 448 A HA -0.034 4.292 4.320 0.011 0.000 0.219 448 A C 2.014 179.834 177.584 0.392 0.000 1.164 448 A CA 1.330 53.578 52.037 0.351 0.000 0.644 448 A CB -0.597 18.453 19.000 0.084 0.000 0.805 448 A HN 0.489 nan 8.150 nan 0.000 0.449 449 L N -1.110 120.291 121.223 0.296 0.000 2.353 449 L HA -0.159 4.188 4.340 0.011 0.000 0.220 449 L C 1.919 178.912 176.870 0.205 0.000 1.133 449 L CA 0.851 55.816 54.840 0.209 0.000 0.798 449 L CB -0.591 41.492 42.059 0.040 0.000 0.922 449 L HN 0.509 nan 8.230 nan 0.000 0.445 450 H N -0.400 118.853 119.070 0.305 0.000 2.539 450 H HA 0.238 4.801 4.556 0.011 0.000 0.269 450 H C 1.159 176.620 175.328 0.220 0.000 0.980 450 H CA 0.750 56.918 56.048 0.200 0.000 1.152 450 H CB 0.591 30.365 29.762 0.021 0.000 1.407 450 H HN 0.371 nan 8.280 nan 0.000 0.564 451 G N 0.911 109.906 108.800 0.325 0.000 2.655 451 G HA2 -0.198 3.768 3.960 0.011 0.000 0.680 451 G HA3 -0.198 3.768 3.960 0.011 0.000 0.680 451 G C -2.073 172.965 174.900 0.231 0.000 1.302 451 G CA -0.507 44.708 45.100 0.192 0.000 0.872 451 G HN -0.030 nan 8.290 nan 0.000 0.540 452 P HA -0.019 nan 4.420 nan 0.000 0.215 452 P C 2.338 179.752 177.300 0.189 0.000 1.157 452 P CA 3.126 66.315 63.100 0.148 0.000 0.868 452 P CB -0.121 31.623 31.700 0.073 0.000 0.788 453 A N -1.009 121.912 122.820 0.168 0.000 1.865 453 A HA -0.227 4.100 4.320 0.011 0.000 0.217 453 A C 2.190 179.887 177.584 0.187 0.000 1.191 453 A CA 1.699 53.828 52.037 0.152 0.000 0.623 453 A CB -1.869 17.214 19.000 0.138 0.000 0.826 453 A HN 0.153 nan 8.150 nan 0.000 0.444 454 F N -1.268 118.752 119.950 0.116 0.000 2.186 454 F HA -0.132 4.402 4.527 0.011 0.000 0.299 454 F C 2.108 177.981 175.800 0.121 0.000 1.090 454 F CA 1.610 59.669 58.000 0.098 0.000 1.307 454 F CB -0.484 38.577 39.000 0.102 0.000 1.019 454 F HN 0.379 nan 8.300 nan 0.000 0.489 455 Y N -0.014 120.346 120.300 0.100 0.000 2.224 455 Y HA -0.230 4.327 4.550 0.011 0.000 0.289 455 Y C 2.812 178.658 175.900 -0.090 0.000 1.146 455 Y CA 1.807 59.912 58.100 0.008 0.000 1.182 455 Y CB -0.829 37.687 38.460 0.093 0.000 0.983 455 Y HN 0.168 nan 8.280 nan 0.000 0.524 456 S N -0.236 115.455 115.700 -0.014 0.000 2.368 456 S HA -0.224 4.253 4.470 0.011 0.000 0.224 456 S C 2.204 176.690 174.600 -0.190 0.000 1.029 456 S CA 1.548 59.692 58.200 -0.092 0.000 0.988 456 S CB -0.481 62.723 63.200 0.007 0.000 0.838 456 S HN 0.572 nan 8.310 nan 0.000 0.462 457 K N 0.332 120.604 120.400 -0.214 0.000 2.044 457 K HA -0.094 4.233 4.320 0.011 0.000 0.210 457 K C 1.962 178.356 176.600 -0.343 0.000 1.049 457 K CA 1.840 57.972 56.287 -0.257 0.000 0.927 457 K CB -0.254 32.069 32.500 -0.294 0.000 0.713 457 K HN 0.368 nan 8.250 nan 0.000 0.443 458 I N 1.107 121.369 120.570 -0.512 0.000 2.286 458 I HA -0.170 4.007 4.170 0.011 0.000 0.245 458 I C 2.204 178.092 176.117 -0.381 0.000 1.104 458 I CA 1.123 62.148 61.300 -0.458 0.000 1.397 458 I CB -1.129 36.563 38.000 -0.513 0.000 1.072 458 I HN 0.155 nan 8.210 nan 0.000 0.417 459 S N 0.764 116.177 115.700 -0.478 0.000 2.370 459 S HA -0.241 4.235 4.470 0.011 0.000 0.226 459 S C 2.018 176.471 174.600 -0.246 0.000 1.033 459 S CA 1.483 59.435 58.200 -0.414 0.000 1.011 459 S CB -0.254 62.667 63.200 -0.466 0.000 0.852 459 S HN 0.387 nan 8.310 nan 0.000 0.457 460 K N 0.899 121.173 120.400 -0.211 0.000 2.057 460 K HA 0.020 4.347 4.320 0.011 0.000 0.207 460 K C 1.930 178.449 176.600 -0.135 0.000 1.049 460 K CA 0.937 57.138 56.287 -0.143 0.000 0.931 460 K CB -0.182 32.247 32.500 -0.119 0.000 0.714 460 K HN 0.279 nan 8.250 nan 0.000 0.440 461 L N 0.022 121.147 121.223 -0.164 0.000 2.109 461 L HA -0.143 4.204 4.340 0.011 0.000 0.207 461 L C 2.239 179.023 176.870 -0.145 0.000 1.086 461 L CA 0.573 55.316 54.840 -0.161 0.000 0.760 461 L CB -0.248 41.693 42.059 -0.196 0.000 0.910 461 L HN 0.013 nan 8.230 nan 0.000 0.437 462 V N 0.166 119.991 119.914 -0.149 0.000 2.295 462 V HA -0.290 3.837 4.120 0.011 0.000 0.246 462 V C 2.316 178.366 176.094 -0.074 0.000 1.049 462 V CA 1.824 64.056 62.300 -0.114 0.000 1.024 462 V CB -0.268 31.477 31.823 -0.129 0.000 0.648 462 V HN 0.270 nan 8.190 nan 0.000 0.447 463 I N 0.489 121.011 120.570 -0.080 0.000 2.076 463 I HA -0.288 3.888 4.170 0.011 0.000 0.237 463 I C 2.751 178.843 176.117 -0.042 0.000 1.059 463 I CA 1.693 62.966 61.300 -0.045 0.000 1.317 463 I CB -0.748 37.217 38.000 -0.058 0.000 1.037 463 I HN 0.290 nan 8.210 nan 0.000 0.398 464 A N -0.022 122.761 122.820 -0.061 0.000 1.985 464 A HA -0.233 4.093 4.320 0.011 0.000 0.223 464 A C 1.419 178.973 177.584 -0.050 0.000 1.189 464 A CA 1.581 53.584 52.037 -0.056 0.000 0.658 464 A CB -0.788 18.171 19.000 -0.068 0.000 0.820 464 A HN 0.507 nan 8.150 nan 0.000 0.464 473 F N 0.597 120.561 119.950 0.023 0.000 2.660 473 F HA 0.246 4.780 4.527 0.011 0.000 0.320 473 F C -1.423 174.418 175.800 0.069 0.000 1.099 473 F CA -0.994 57.029 58.000 0.038 0.000 1.061 473 F CB 0.789 39.791 39.000 0.003 0.000 1.300 473 F HN 0.327 nan 8.300 nan 0.000 0.479 474 Y N 3.493 123.898 120.300 0.175 0.000 2.359 474 Y HA 0.612 5.168 4.550 0.011 0.000 0.334 474 Y C -0.682 175.257 175.900 0.064 0.000 1.058 474 Y CA -0.659 57.491 58.100 0.085 0.000 1.244 474 Y CB 0.766 39.261 38.460 0.057 0.000 1.187 474 Y HN 0.330 nan 8.280 nan 0.000 0.510 475 V N 9.648 129.258 119.914 -0.507 0.000 2.383 475 V HA 0.305 4.431 4.120 0.011 0.000 0.275 475 V C -1.914 173.760 176.094 -0.700 0.000 1.036 475 V CA -1.897 60.141 62.300 -0.436 0.000 0.889 475 V CB 0.827 32.508 31.823 -0.237 0.000 0.985 475 V HN 0.760 nan 8.190 nan 0.000 0.459 476 P HA 0.233 nan 4.420 nan 0.000 0.270 476 P C -0.030 177.241 177.300 -0.049 0.000 1.223 476 P CA -0.293 62.669 63.100 -0.229 0.000 0.785 476 P CB 0.602 32.259 31.700 -0.072 0.000 0.923 477 R N 1.029 121.519 120.500 -0.018 0.000 2.637 477 R HA 0.071 4.417 4.340 0.011 0.000 0.269 477 R C 1.642 177.817 176.300 -0.207 0.000 1.089 477 R CA -0.414 55.691 56.100 0.008 0.000 1.177 477 R CB 0.135 30.450 30.300 0.026 0.000 1.091 477 R HN 0.513 nan 8.270 nan 0.000 0.540 478 Q N 1.387 120.975 119.800 -0.353 0.000 2.096 478 Q HA -0.242 4.104 4.340 0.011 0.000 0.204 478 Q C 0.975 176.790 176.000 -0.308 0.000 0.982 478 Q CA 2.136 57.518 55.803 -0.702 0.000 0.850 478 Q CB 0.212 28.727 28.738 -0.373 0.000 0.901 478 Q HN 0.558 nan 8.270 nan 0.000 0.422 479 E N 0.051 120.166 120.200 -0.143 0.000 2.028 479 E HA -0.113 4.243 4.350 0.011 0.000 0.191 479 E C -0.809 175.820 176.600 0.047 0.000 0.988 479 E CA 1.534 57.905 56.400 -0.049 0.000 0.799 479 E CB -1.063 28.612 29.700 -0.041 0.000 0.755 479 E HN 0.426 nan 8.360 nan 0.000 0.447 480 P HA -0.132 nan 4.420 nan 0.000 0.218 480 P C 1.245 178.607 177.300 0.103 0.000 1.149 480 P CA 1.073 64.223 63.100 0.084 0.000 0.817 480 P CB 0.092 31.831 31.700 0.064 0.000 0.785 481 M N -1.827 117.777 119.600 0.007 0.000 2.099 481 M HA -0.062 4.424 4.480 0.011 0.000 0.262 481 M C 1.878 178.260 176.300 0.136 0.000 1.067 481 M CA 1.610 56.929 55.300 0.031 0.000 1.124 481 M CB -1.346 31.161 32.600 -0.154 0.000 1.353 481 M HN -0.187 nan 8.290 nan 0.000 0.410 482 F N 0.525 120.418 119.950 -0.094 0.000 2.091 482 F HA -0.276 4.258 4.527 0.011 0.000 0.299 482 F C 2.183 177.892 175.800 -0.152 0.000 1.103 482 F CA 1.955 59.881 58.000 -0.123 0.000 1.228 482 F CB -0.259 38.655 39.000 -0.144 0.000 0.984 482 F HN 0.073 nan 8.300 nan 0.000 0.477 483 R N -1.293 119.325 120.500 0.197 0.000 2.092 483 R HA -0.203 4.143 4.340 0.011 0.000 0.231 483 R C 2.081 178.411 176.300 0.049 0.000 1.119 483 R CA 1.608 57.801 56.100 0.155 0.000 0.970 483 R CB -0.994 29.519 30.300 0.356 0.000 0.864 483 R HN 0.562 nan 8.270 nan 0.000 0.440 484 W N 1.298 122.562 121.300 -0.061 0.000 2.381 484 W HA -0.190 4.476 4.660 0.011 0.000 0.301 484 W C 2.098 178.524 176.519 -0.155 0.000 1.205 484 W CA 1.165 58.475 57.345 -0.058 0.000 1.285 484 W CB -0.186 29.260 29.460 -0.022 0.000 1.133 484 W HN -0.072 nan 8.180 nan 0.000 0.521 485 M N 1.070 120.620 119.600 -0.083 0.000 2.080 485 M HA -0.173 4.314 4.480 0.011 0.000 0.260 485 M C 2.040 177.968 176.300 -0.621 0.000 1.068 485 M CA 1.865 56.939 55.300 -0.377 0.000 1.109 485 M CB -0.610 31.876 32.600 -0.191 0.000 1.342 485 M HN -0.173 nan 8.290 nan 0.000 0.405 486 R N -0.984 118.992 120.500 -0.874 0.000 2.090 486 R HA 0.006 4.352 4.340 0.011 0.000 0.228 486 R C 1.086 176.803 176.300 -0.971 0.000 1.110 486 R CA 1.193 56.551 56.100 -1.236 0.000 0.973 486 R CB -0.371 28.622 30.300 -2.178 0.000 0.869 486 R HN 0.453 nan 8.270 nan 0.000 0.440 487 F N -1.330 118.472 119.950 -0.247 0.000 2.772 487 F HA 0.401 4.935 4.527 0.011 0.000 0.316 487 F C 0.233 175.922 175.800 -0.185 0.000 1.114 487 F CA -0.481 57.416 58.000 -0.171 0.000 1.191 487 F CB 0.445 39.385 39.000 -0.099 0.000 1.065 487 F HN -0.192 nan 8.300 nan 0.000 0.534 488 S N 0.000 115.564 115.700 -0.227 0.000 2.498 488 S HA 0.000 4.476 4.470 0.011 0.000 0.327 488 S CA 0.000 58.022 58.200 -0.296 0.000 1.107 488 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517