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 2za1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFKVKLEKR RNAINTCLCI GLDPDEKDIE NFMKNEKENN YNNIKKNLKE DATA SEQUENCE KYINNVSIKK DILLKAPDNI XXXEKSEEFF YFFNHFCFYI INETNKYALT DATA SEQUENCE FKMNFAFYIP YGSVGIDVLK NVFDYLYELN IPTILDMKIN DIGNTVKNYR DATA SEQUENCE KFIFEYLKSD SCTVNIYMGT NMLKDICYDE EKNKYYSAFV LVKTTNPDSA DATA SEQUENCE IFQKNLSLDN KQAYVIMAQE ALNMSSYLNL EQNNEFIGFV VGANSYDEMN DATA SEQUENCE YIRTYFPNCY ILSPGIGAQN GDLHKTLTNG YHKSYEKILI NIGRAITKNP DATA SEQUENCE YPQKAAQMYY DQINAILK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 G N 0.197 109.050 108.800 0.088 0.000 2.562 2 G HA2 0.361 4.325 3.960 0.006 0.000 0.233 2 G HA3 0.361 4.325 3.960 0.006 0.000 0.233 2 G C 0.523 175.542 174.900 0.197 0.000 1.266 2 G CA 0.242 45.402 45.100 0.101 0.000 0.852 2 G HN 0.696 nan 8.290 nan 0.000 0.581 3 F N 1.372 121.312 119.950 -0.017 0.000 2.011 3 F HA -0.110 4.421 4.527 0.007 0.000 0.296 3 F C 2.708 178.542 175.800 0.058 0.000 1.144 3 F CA 1.887 59.885 58.000 -0.003 0.000 1.185 3 F CB -0.672 38.243 39.000 -0.142 0.000 0.961 3 F HN 0.587 nan 8.300 nan 0.000 0.485 4 K N -0.303 120.193 120.400 0.160 0.000 2.117 4 K HA -0.260 4.064 4.320 0.006 0.000 0.215 4 K C 1.775 178.415 176.600 0.066 0.000 1.053 4 K CA 2.712 59.045 56.287 0.077 0.000 0.935 4 K CB -0.832 31.738 32.500 0.118 0.000 0.719 4 K HN 0.428 nan 8.250 nan 0.000 0.460 5 V N -1.401 118.564 119.914 0.084 0.000 2.788 5 V HA -0.067 4.056 4.120 0.006 0.000 0.251 5 V C 2.127 178.264 176.094 0.071 0.000 1.068 5 V CA 1.439 63.776 62.300 0.062 0.000 1.090 5 V CB -0.391 31.464 31.823 0.053 0.000 0.710 5 V HN 0.190 nan 8.190 nan 0.000 0.467 6 K N -0.263 120.212 120.400 0.124 0.000 2.155 6 K HA 0.004 4.328 4.320 0.006 0.000 0.203 6 K C 1.944 178.613 176.600 0.115 0.000 1.052 6 K CA 1.147 57.516 56.287 0.137 0.000 0.948 6 K CB -0.086 32.550 32.500 0.227 0.000 0.728 6 K HN 0.420 nan 8.250 nan 0.000 0.448 7 L N 1.334 122.605 121.223 0.080 0.000 2.492 7 L HA 0.047 4.391 4.340 0.006 0.000 0.223 7 L C 1.879 178.739 176.870 -0.016 0.000 1.132 7 L CA 1.357 56.193 54.840 -0.007 0.000 0.850 7 L CB -0.050 41.885 42.059 -0.207 0.000 0.966 7 L HN 0.243 nan 8.230 nan 0.000 0.454 8 E N -0.930 119.268 120.200 -0.003 0.000 2.075 8 E HA -0.127 4.227 4.350 0.006 0.000 0.190 8 E C 1.959 178.550 176.600 -0.014 0.000 0.969 8 E CA 0.447 56.831 56.400 -0.027 0.000 0.815 8 E CB 0.186 29.877 29.700 -0.015 0.000 0.776 8 E HN 0.360 nan 8.360 nan 0.000 0.457 9 K N 0.534 120.939 120.400 0.008 0.000 2.002 9 K HA -0.177 4.146 4.320 0.006 0.000 0.209 9 K C 2.393 179.004 176.600 0.018 0.000 1.048 9 K CA 1.453 57.747 56.287 0.012 0.000 0.930 9 K CB -0.264 32.245 32.500 0.015 0.000 0.714 9 K HN -0.006 nan 8.250 nan 0.000 0.438 10 R N 1.511 122.027 120.500 0.027 0.000 2.159 10 R HA -0.133 4.211 4.340 0.006 0.000 0.237 10 R C 2.353 178.685 176.300 0.053 0.000 1.131 10 R CA 1.161 57.284 56.100 0.037 0.000 0.982 10 R CB -0.054 30.276 30.300 0.049 0.000 0.868 10 R HN 0.108 nan 8.270 nan 0.000 0.453 11 R N 0.277 120.798 120.500 0.035 0.000 2.080 11 R HA -0.150 4.194 4.340 0.006 0.000 0.236 11 R C 1.731 178.093 176.300 0.104 0.000 1.137 11 R CA 1.909 58.039 56.100 0.051 0.000 0.943 11 R CB -0.279 29.968 30.300 -0.088 0.000 0.846 11 R HN 0.325 nan 8.270 nan 0.000 0.431 12 N N 0.629 119.365 118.700 0.060 0.000 2.025 12 N HA -0.174 4.570 4.740 0.006 0.000 0.194 12 N C 1.694 177.252 175.510 0.081 0.000 1.044 12 N CA 1.653 54.749 53.050 0.078 0.000 0.851 12 N CB -0.550 37.963 38.487 0.043 0.000 1.036 12 N HN 0.311 nan 8.380 nan 0.000 0.422 13 A N 1.073 123.926 122.820 0.055 0.000 2.159 13 A HA -0.148 4.176 4.320 0.006 0.000 0.222 13 A C 1.837 179.455 177.584 0.057 0.000 1.163 13 A CA 1.759 53.822 52.037 0.043 0.000 0.664 13 A CB -0.611 18.402 19.000 0.022 0.000 0.803 13 A HN 0.643 nan 8.150 nan 0.000 0.470 14 I N -8.142 112.488 120.570 0.101 0.000 4.811 14 I HA 0.207 4.381 4.170 0.006 0.000 0.388 14 I C -0.024 176.243 176.117 0.251 0.000 1.133 14 I CA -0.033 61.353 61.300 0.143 0.000 1.400 14 I CB -0.498 37.561 38.000 0.099 0.000 2.153 14 I HN 0.193 nan 8.210 nan 0.000 0.695 15 N N 1.675 120.517 118.700 0.237 0.000 4.307 15 N HA -0.242 4.501 4.740 0.006 0.000 0.264 15 N C 0.064 175.745 175.510 0.285 0.000 0.892 15 N CA 2.171 55.399 53.050 0.296 0.000 0.997 15 N CB -0.922 37.635 38.487 0.116 0.000 0.808 15 N HN 0.538 nan 8.380 nan 0.000 0.600 16 T N -2.008 112.615 114.554 0.115 0.000 0.541 16 T HA -0.128 4.226 4.350 0.006 0.000 0.774 16 T C 0.463 175.313 174.700 0.250 0.000 0.992 16 T CA 0.775 62.933 62.100 0.096 0.000 4.077 16 T CB -0.747 68.248 68.868 0.213 0.000 2.303 16 T HN 1.356 nan 8.240 nan 0.000 0.398 17 C N 4.658 124.072 119.300 0.190 0.000 2.742 17 C HA 0.742 5.206 4.460 0.006 0.000 0.283 17 C C 0.479 175.525 174.990 0.094 0.000 1.451 17 C CA -0.825 58.295 59.018 0.170 0.000 1.785 17 C CB -1.225 26.628 27.740 0.188 0.000 2.664 17 C HN 0.901 nan 8.230 nan 0.000 0.544 18 L N 1.648 122.925 121.223 0.091 0.000 2.426 18 L HA 0.505 4.849 4.340 0.006 0.000 0.271 18 L C -0.054 176.800 176.870 -0.025 0.000 1.169 18 L CA 0.212 55.074 54.840 0.037 0.000 0.836 18 L CB 0.816 42.917 42.059 0.071 0.000 1.112 18 L HN 0.582 nan 8.230 nan 0.000 0.465 19 C N 7.071 126.323 119.300 -0.079 0.000 2.356 19 C HA 0.510 4.974 4.460 0.006 0.000 0.324 19 C C 0.063 174.927 174.990 -0.211 0.000 1.167 19 C CA -1.034 57.907 59.018 -0.129 0.000 1.420 19 C CB -1.070 26.632 27.740 -0.062 0.000 2.036 19 C HN 0.738 nan 8.230 nan 0.000 0.435 20 I N 5.219 125.555 120.570 -0.389 0.000 2.556 20 I HA 0.317 4.491 4.170 0.006 0.000 0.284 20 I C 1.251 177.242 176.117 -0.211 0.000 1.114 20 I CA 0.649 61.718 61.300 -0.385 0.000 1.418 20 I CB 0.744 38.356 38.000 -0.646 0.000 1.394 20 I HN 0.824 nan 8.210 nan 0.000 0.552 21 G N 6.670 115.403 108.800 -0.111 0.000 2.322 21 G HA2 0.495 4.459 3.960 0.006 0.000 0.309 21 G HA3 0.495 4.459 3.960 0.006 0.000 0.309 21 G C -0.885 174.025 174.900 0.016 0.000 1.121 21 G CA -0.389 44.694 45.100 -0.028 0.000 0.886 21 G HN 0.445 nan 8.290 nan 0.000 0.447 22 L N 2.228 123.500 121.223 0.081 0.000 2.426 22 L HA 0.493 4.837 4.340 0.006 0.000 0.255 22 L C -0.956 175.929 176.870 0.025 0.000 1.080 22 L CA -0.922 53.974 54.840 0.093 0.000 0.960 22 L CB 0.926 43.080 42.059 0.158 0.000 1.326 22 L HN 0.267 nan 8.230 nan 0.000 0.441 23 D N 5.251 125.533 120.400 -0.196 0.000 2.551 23 D HA 0.296 4.939 4.640 0.006 0.000 0.294 23 D C -2.498 173.426 176.300 -0.628 0.000 1.201 23 D CA -1.230 52.322 54.000 -0.748 0.000 0.941 23 D CB 0.747 40.739 40.800 -1.346 0.000 0.995 23 D HN 0.362 nan 8.370 nan 0.000 0.502 24 P HA 0.075 nan 4.420 nan 0.000 0.271 24 P C -0.338 176.949 177.300 -0.022 0.000 1.226 24 P CA -0.253 62.826 63.100 -0.034 0.000 0.765 24 P CB 1.310 33.132 31.700 0.204 0.000 0.835 25 D N 0.752 121.168 120.400 0.026 0.000 2.549 25 D HA 0.116 4.760 4.640 0.006 0.000 0.270 25 D C 1.171 177.458 176.300 -0.022 0.000 1.181 25 D CA -0.747 53.341 54.000 0.147 0.000 1.070 25 D CB 0.456 41.380 40.800 0.206 0.000 1.154 25 D HN 0.322 nan 8.370 nan 0.000 0.602 26 E N -0.806 119.423 120.200 0.049 0.000 2.160 26 E HA -0.221 4.133 4.350 0.006 0.000 0.195 26 E C 1.428 177.993 176.600 -0.059 0.000 0.991 26 E CA 1.159 57.561 56.400 0.004 0.000 0.810 26 E CB 0.121 29.854 29.700 0.054 0.000 0.742 26 E HN 0.345 nan 8.360 nan 0.000 0.466 27 K N 0.007 120.375 120.400 -0.055 0.000 2.186 27 K HA -0.059 4.265 4.320 0.006 0.000 0.202 27 K C 1.599 178.127 176.600 -0.120 0.000 1.052 27 K CA 0.812 57.061 56.287 -0.063 0.000 0.965 27 K CB 0.186 32.668 32.500 -0.029 0.000 0.746 27 K HN 0.132 nan 8.250 nan 0.000 0.457 28 D N 1.339 121.614 120.400 -0.208 0.000 2.149 28 D HA -0.151 4.493 4.640 0.006 0.000 0.198 28 D C 1.871 177.835 176.300 -0.560 0.000 0.990 28 D CA 1.139 54.876 54.000 -0.440 0.000 0.839 28 D CB -0.044 40.354 40.800 -0.670 0.000 0.948 28 D HN 0.214 nan 8.370 nan 0.000 0.460 29 I N 1.343 121.669 120.570 -0.407 0.000 2.233 29 I HA -0.218 3.956 4.170 0.006 0.000 0.243 29 I C 2.482 178.574 176.117 -0.042 0.000 1.093 29 I CA 0.963 62.123 61.300 -0.234 0.000 1.380 29 I CB -0.302 37.549 38.000 -0.249 0.000 1.067 29 I HN 0.036 nan 8.210 nan 0.000 0.413 30 E N 0.892 121.061 120.200 -0.052 0.000 2.208 30 E HA -0.219 4.135 4.350 0.006 0.000 0.193 30 E C 1.873 178.446 176.600 -0.044 0.000 0.988 30 E CA 1.038 57.410 56.400 -0.047 0.000 0.828 30 E CB -0.493 29.178 29.700 -0.048 0.000 0.763 30 E HN 0.485 nan 8.360 nan 0.000 0.478 31 N N 0.897 119.586 118.700 -0.019 0.000 2.135 31 N HA -0.172 4.572 4.740 0.006 0.000 0.186 31 N C 1.752 177.304 175.510 0.071 0.000 1.027 31 N CA 0.966 54.026 53.050 0.016 0.000 0.849 31 N CB -0.263 38.245 38.487 0.035 0.000 1.002 31 N HN 0.224 nan 8.380 nan 0.000 0.425 32 F N 1.630 121.573 119.950 -0.013 0.000 2.202 32 F HA -0.104 4.426 4.527 0.006 0.000 0.301 32 F C 2.425 178.263 175.800 0.064 0.000 1.082 32 F CA 1.247 59.308 58.000 0.102 0.000 1.313 32 F CB -0.233 38.924 39.000 0.261 0.000 1.024 32 F HN 0.073 nan 8.300 nan 0.000 0.495 33 M N 0.513 120.063 119.600 -0.084 0.000 2.155 33 M HA -0.016 4.468 4.480 0.006 0.000 0.258 33 M C 2.582 178.712 176.300 -0.284 0.000 1.092 33 M CA 1.866 56.941 55.300 -0.375 0.000 1.153 33 M CB -0.619 31.602 32.600 -0.631 0.000 1.316 33 M HN 0.005 nan 8.290 nan 0.000 0.431 34 K N 1.608 121.894 120.400 -0.189 0.000 2.090 34 K HA -0.241 4.083 4.320 0.006 0.000 0.218 34 K C 0.774 177.293 176.600 -0.136 0.000 1.055 34 K CA 2.495 58.701 56.287 -0.136 0.000 0.941 34 K CB -2.273 30.178 32.500 -0.082 0.000 0.722 34 K HN 0.892 nan 8.250 nan 0.000 0.458 35 N N -0.959 117.663 118.700 -0.130 0.000 2.914 35 N HA 0.405 5.149 4.740 0.006 0.000 0.304 35 N C 0.061 175.448 175.510 -0.205 0.000 1.727 35 N CA 0.025 52.994 53.050 -0.134 0.000 0.986 35 N CB 1.682 40.127 38.487 -0.070 0.000 1.297 35 N HN 0.483 nan 8.380 nan 0.000 0.490 36 E N 0.521 120.556 120.200 -0.275 0.000 2.701 36 E HA 0.176 4.530 4.350 0.006 0.000 0.201 36 E C 1.067 177.421 176.600 -0.409 0.000 0.961 36 E CA 0.364 56.554 56.400 -0.349 0.000 1.659 36 E CB 0.038 29.431 29.700 -0.512 0.000 1.970 36 E HN 0.207 nan 8.360 nan 0.000 1.021 37 K N 0.487 120.685 120.400 -0.336 0.000 2.155 37 K HA -0.070 4.254 4.320 0.006 0.000 0.203 37 K C 0.256 176.595 176.600 -0.435 0.000 1.052 37 K CA 1.435 57.465 56.287 -0.427 0.000 0.948 37 K CB 0.127 32.550 32.500 -0.129 0.000 0.728 37 K HN 0.156 nan 8.250 nan 0.000 0.448 38 E N -0.549 119.479 120.200 -0.286 0.000 2.434 38 E HA 0.091 4.445 4.350 0.006 0.000 0.243 38 E C -0.192 176.288 176.600 -0.201 0.000 1.250 38 E CA -0.163 56.114 56.400 -0.204 0.000 1.568 38 E CB 0.205 29.825 29.700 -0.133 0.000 1.435 38 E HN 0.092 nan 8.360 nan 0.000 0.432 39 N N 0.930 119.465 118.700 -0.276 0.000 1.975 39 N HA 0.026 4.770 4.740 0.006 0.000 0.220 39 N C -0.621 174.750 175.510 -0.233 0.000 1.413 39 N CA 0.035 52.961 53.050 -0.207 0.000 0.722 39 N CB 0.051 38.432 38.487 -0.176 0.000 1.151 39 N HN 0.240 nan 8.380 nan 0.000 0.557 40 N N 0.476 118.950 118.700 -0.376 0.000 2.776 40 N HA -0.236 4.508 4.740 0.006 0.000 0.249 40 N C -1.288 174.141 175.510 -0.136 0.000 1.111 40 N CA 0.991 53.869 53.050 -0.287 0.000 0.711 40 N CB -1.451 37.005 38.487 -0.051 0.000 1.065 40 N HN 0.441 nan 8.380 nan 0.000 0.556 41 Y N -2.765 117.501 120.300 -0.057 0.000 3.001 41 Y HA -0.336 4.218 4.550 0.005 0.000 0.199 41 Y C 1.478 177.316 175.900 -0.103 0.000 1.320 41 Y CA 0.774 58.818 58.100 -0.094 0.000 0.974 41 Y CB -2.023 36.399 38.460 -0.064 0.000 1.291 41 Y HN 0.462 nan 8.280 nan 0.000 0.465 42 N N 0.975 119.655 118.700 -0.033 0.000 2.135 42 N HA -0.178 4.566 4.740 0.006 0.000 0.186 42 N C 1.486 176.987 175.510 -0.016 0.000 1.027 42 N CA 1.562 54.602 53.050 -0.016 0.000 0.849 42 N CB 0.079 38.548 38.487 -0.030 0.000 1.002 42 N HN 0.589 nan 8.380 nan 0.000 0.425 43 N N 1.781 120.442 118.700 -0.065 0.000 2.120 43 N HA -0.133 4.611 4.740 0.006 0.000 0.188 43 N C 1.942 177.456 175.510 0.005 0.000 1.024 43 N CA 0.752 53.774 53.050 -0.046 0.000 0.852 43 N CB -0.348 37.981 38.487 -0.263 0.000 1.003 43 N HN 0.487 nan 8.380 nan 0.000 0.424 44 I N 1.013 121.554 120.570 -0.048 0.000 2.286 44 I HA -0.257 3.917 4.170 0.006 0.000 0.248 44 I C 2.308 178.338 176.117 -0.145 0.000 1.115 44 I CA 1.819 63.012 61.300 -0.178 0.000 1.392 44 I CB -0.212 37.516 38.000 -0.455 0.000 1.065 44 I HN 0.018 nan 8.210 nan 0.000 0.418 45 K N 1.630 121.992 120.400 -0.064 0.000 2.026 45 K HA -0.181 4.143 4.320 0.006 0.000 0.208 45 K C 2.053 178.644 176.600 -0.016 0.000 1.048 45 K CA 1.874 58.141 56.287 -0.034 0.000 0.929 45 K CB -0.991 31.513 32.500 0.006 0.000 0.713 45 K HN 0.510 nan 8.250 nan 0.000 0.439 46 K N 0.454 120.861 120.400 0.012 0.000 2.074 46 K HA -0.147 4.177 4.320 0.006 0.000 0.209 46 K C 2.017 178.634 176.600 0.029 0.000 1.048 46 K CA 1.490 57.798 56.287 0.035 0.000 0.926 46 K CB -0.286 32.264 32.500 0.083 0.000 0.713 46 K HN 0.395 nan 8.250 nan 0.000 0.444 47 N N 1.391 120.115 118.700 0.040 0.000 2.028 47 N HA -0.148 4.596 4.740 0.006 0.000 0.194 47 N C 1.734 177.209 175.510 -0.059 0.000 1.050 47 N CA 0.886 53.948 53.050 0.020 0.000 0.848 47 N CB -0.600 37.932 38.487 0.075 0.000 1.038 47 N HN -0.005 nan 8.380 nan 0.000 0.423 48 L N 1.691 122.880 121.223 -0.057 0.000 2.456 48 L HA -0.155 4.188 4.340 0.006 0.000 0.225 48 L C 1.782 178.610 176.870 -0.071 0.000 1.142 48 L CA 1.458 56.260 54.840 -0.063 0.000 0.796 48 L CB -0.484 41.548 42.059 -0.045 0.000 0.920 48 L HN 0.211 nan 8.230 nan 0.000 0.446 49 K N -1.654 118.705 120.400 -0.068 0.000 2.202 49 K HA -0.066 4.258 4.320 0.006 0.000 0.201 49 K C 1.650 178.173 176.600 -0.128 0.000 1.051 49 K CA 0.112 56.354 56.287 -0.076 0.000 0.977 49 K CB 0.170 32.639 32.500 -0.051 0.000 0.792 49 K HN -0.008 nan 8.250 nan 0.000 0.469 50 E N 1.565 121.677 120.200 -0.147 0.000 2.237 50 E HA -0.349 4.005 4.350 0.006 0.000 0.249 50 E C 1.192 177.523 176.600 -0.447 0.000 1.035 50 E CA 3.102 59.335 56.400 -0.279 0.000 0.992 50 E CB 0.055 29.651 29.700 -0.174 0.000 0.899 50 E HN 0.396 nan 8.360 nan 0.000 0.525 51 K N -4.995 115.200 120.400 -0.342 0.000 2.344 51 K HA -0.187 4.137 4.320 0.006 0.000 0.440 51 K C 1.754 178.280 176.600 -0.124 0.000 0.349 51 K CA 0.907 57.034 56.287 -0.266 0.000 1.961 51 K CB -1.729 30.566 32.500 -0.341 0.000 0.504 51 K HN 0.206 nan 8.250 nan 0.000 0.335 52 Y N 2.710 123.028 120.300 0.029 0.000 2.680 52 Y HA 0.242 4.796 4.550 0.006 0.000 0.303 52 Y C 2.150 178.164 175.900 0.190 0.000 1.166 52 Y CA 0.708 58.829 58.100 0.035 0.000 1.344 52 Y CB -0.481 37.898 38.460 -0.134 0.000 1.002 52 Y HN 0.277 nan 8.280 nan 0.000 0.537 53 I N 0.839 121.547 120.570 0.231 0.000 3.369 53 I HA -0.202 3.972 4.170 0.006 0.000 0.288 53 I C 1.354 177.467 176.117 -0.005 0.000 1.321 53 I CA 0.980 62.260 61.300 -0.033 0.000 1.358 53 I CB -0.367 37.416 38.000 -0.362 0.000 1.038 53 I HN 0.428 nan 8.210 nan 0.000 0.516 54 N N 0.190 118.938 118.700 0.080 0.000 2.236 54 N HA -0.061 4.683 4.740 0.006 0.000 0.196 54 N C 1.510 177.076 175.510 0.093 0.000 1.114 54 N CA -0.033 53.056 53.050 0.064 0.000 0.859 54 N CB 0.141 38.653 38.487 0.041 0.000 0.982 54 N HN 0.481 nan 8.380 nan 0.000 0.493 55 N N -0.156 118.627 118.700 0.140 0.000 2.207 55 N HA -0.051 4.693 4.740 0.006 0.000 0.182 55 N C 0.074 175.651 175.510 0.112 0.000 1.020 55 N CA 0.117 53.239 53.050 0.121 0.000 0.858 55 N CB 0.318 38.896 38.487 0.151 0.000 0.991 55 N HN -0.140 nan 8.380 nan 0.000 0.427 56 V N 1.910 121.921 119.914 0.161 0.000 2.889 56 V HA -0.170 3.954 4.120 0.006 0.000 0.293 56 V C 0.989 177.145 176.094 0.103 0.000 1.273 56 V CA 1.171 63.565 62.300 0.157 0.000 1.365 56 V CB 0.898 32.849 31.823 0.213 0.000 0.837 56 V HN 0.545 nan 8.190 nan 0.000 0.492 57 S N 4.525 120.272 115.700 0.078 0.000 2.629 57 S HA 0.368 4.842 4.470 0.006 0.000 0.236 57 S C -0.042 174.602 174.600 0.074 0.000 1.010 57 S CA -0.458 57.777 58.200 0.058 0.000 0.981 57 S CB 0.402 63.612 63.200 0.017 0.000 0.919 57 S HN 0.423 nan 8.310 nan 0.000 0.514 58 I N 2.359 122.997 120.570 0.113 0.000 2.378 58 I HA 0.421 4.595 4.170 0.006 0.000 0.291 58 I C 0.240 176.442 176.117 0.142 0.000 0.992 58 I CA -0.657 60.713 61.300 0.117 0.000 1.154 58 I CB 0.803 38.894 38.000 0.152 0.000 1.315 58 I HN 0.237 nan 8.210 nan 0.000 0.448 59 K N 3.645 124.073 120.400 0.047 0.000 3.311 59 K HA -0.247 4.076 4.320 0.006 0.000 0.270 59 K C 1.271 177.959 176.600 0.147 0.000 0.927 59 K CA 0.545 56.851 56.287 0.032 0.000 0.706 59 K CB -0.757 31.651 32.500 -0.154 0.000 1.418 59 K HN 0.596 nan 8.250 nan 0.000 0.459 60 K N 1.432 121.901 120.400 0.115 0.000 2.097 60 K HA -0.205 4.119 4.320 0.006 0.000 0.206 60 K C 1.433 178.096 176.600 0.105 0.000 1.049 60 K CA 2.248 58.603 56.287 0.114 0.000 0.933 60 K CB 0.020 32.566 32.500 0.076 0.000 0.717 60 K HN 0.530 nan 8.250 nan 0.000 0.442 61 D N -0.419 120.027 120.400 0.077 0.000 2.309 61 D HA -0.155 4.489 4.640 0.006 0.000 0.212 61 D C 1.597 177.938 176.300 0.067 0.000 0.968 61 D CA 1.003 55.037 54.000 0.055 0.000 0.882 61 D CB 0.033 40.851 40.800 0.030 0.000 0.918 61 D HN 0.328 nan 8.370 nan 0.000 0.503 62 I N -0.668 119.973 120.570 0.118 0.000 3.172 62 I HA 0.058 4.232 4.170 0.006 0.000 0.278 62 I C 2.199 178.483 176.117 0.279 0.000 1.174 62 I CA -0.099 61.285 61.300 0.141 0.000 1.445 62 I CB 0.166 38.268 38.000 0.169 0.000 1.175 62 I HN 0.032 nan 8.210 nan 0.000 0.447 63 L N 0.737 122.184 121.223 0.372 0.000 2.046 63 L HA -0.119 4.225 4.340 0.006 0.000 0.208 63 L C 1.492 178.613 176.870 0.417 0.000 1.077 63 L CA 1.549 56.638 54.840 0.416 0.000 0.747 63 L CB 0.074 42.273 42.059 0.234 0.000 0.896 63 L HN 0.244 nan 8.230 nan 0.000 0.432 64 L N -0.741 120.619 121.223 0.229 0.000 2.783 64 L HA 0.135 4.479 4.340 0.006 0.000 0.236 64 L C 0.559 177.499 176.870 0.116 0.000 1.225 64 L CA 0.135 55.067 54.840 0.152 0.000 1.026 64 L CB -0.333 41.764 42.059 0.063 0.000 1.314 64 L HN -0.019 nan 8.230 nan 0.000 0.489 65 K N 2.468 122.947 120.400 0.133 0.000 2.360 65 K HA 0.465 4.789 4.320 0.006 0.000 0.235 65 K C 0.173 176.745 176.600 -0.047 0.000 1.077 65 K CA -0.407 55.884 56.287 0.007 0.000 1.035 65 K CB 0.715 33.182 32.500 -0.055 0.000 1.623 65 K HN 0.212 nan 8.250 nan 0.000 0.462 66 A N 4.579 127.383 122.820 -0.026 0.000 2.291 66 A HA -0.132 4.192 4.320 0.006 0.000 0.304 66 A C -2.057 175.412 177.584 -0.192 0.000 0.929 66 A CA -0.364 51.624 52.037 -0.082 0.000 1.299 66 A CB -0.778 18.172 19.000 -0.084 0.000 0.702 66 A HN 0.584 nan 8.150 nan 0.000 0.303 67 P HA -0.027 nan 4.420 nan 0.000 0.228 67 P C -0.560 176.408 177.300 -0.554 0.000 1.031 67 P CA 1.330 64.077 63.100 -0.589 0.000 0.917 67 P CB -0.035 30.814 31.700 -1.419 0.000 0.847 68 D N 0.451 120.621 120.400 -0.382 0.000 2.706 68 D HA 0.392 5.035 4.640 0.006 0.000 0.227 68 D C -0.267 175.947 176.300 -0.144 0.000 1.233 68 D CA -0.312 53.564 54.000 -0.207 0.000 0.768 68 D CB 1.288 41.987 40.800 -0.168 0.000 1.490 68 D HN 0.210 nan 8.370 nan 0.000 0.458 69 N N -0.200 118.492 118.700 -0.013 0.000 2.260 69 N HA 0.992 5.736 4.740 0.006 0.000 0.293 69 N C 0.672 176.200 175.510 0.030 0.000 1.058 69 N CA 0.170 53.241 53.050 0.036 0.000 0.824 69 N CB 1.402 39.972 38.487 0.139 0.000 1.551 69 N HN 1.311 nan 8.380 nan 0.000 0.475 75 K N -0.085 120.371 120.400 0.092 0.000 2.090 75 K HA 0.886 5.210 4.320 0.006 0.000 0.250 75 K C 1.819 178.487 176.600 0.112 0.000 1.004 75 K CA 0.393 56.727 56.287 0.079 0.000 0.919 75 K CB 0.375 32.907 32.500 0.053 0.000 1.045 75 K HN 1.680 nan 8.250 nan 0.000 0.471 76 S N 0.499 116.253 115.700 0.091 0.000 2.423 76 S HA -0.187 4.287 4.470 0.006 0.000 0.238 76 S C 1.467 176.168 174.600 0.168 0.000 1.028 76 S CA 2.014 60.279 58.200 0.107 0.000 1.000 76 S CB -0.221 63.021 63.200 0.070 0.000 0.797 76 S HN 0.714 nan 8.310 nan 0.000 0.487 77 E N 0.321 120.623 120.200 0.169 0.000 2.479 77 E HA 0.028 4.382 4.350 0.006 0.000 0.193 77 E C 1.494 178.322 176.600 0.379 0.000 1.049 77 E CA 0.174 56.729 56.400 0.258 0.000 0.870 77 E CB -0.024 29.779 29.700 0.172 0.000 0.944 77 E HN 0.889 nan 8.360 nan 0.000 0.492 78 E N 0.759 121.159 120.200 0.333 0.000 2.026 78 E HA -0.251 4.102 4.350 0.006 0.000 0.206 78 E C 1.746 178.707 176.600 0.602 0.000 1.028 78 E CA 1.257 57.921 56.400 0.440 0.000 0.845 78 E CB -0.239 29.663 29.700 0.337 0.000 0.772 78 E HN 0.173 nan 8.360 nan 0.000 0.462 79 F N 0.791 120.946 119.950 0.342 0.000 2.087 79 F HA -0.270 4.260 4.527 0.004 0.000 0.299 79 F C 2.115 178.165 175.800 0.417 0.000 1.100 79 F CA 2.055 60.236 58.000 0.301 0.000 1.226 79 F CB -0.833 38.248 39.000 0.135 0.000 0.983 79 F HN 0.245 nan 8.300 nan 0.000 0.479 80 F N -0.045 120.052 119.950 0.245 0.000 2.091 80 F HA -0.213 4.317 4.527 0.005 0.000 0.299 80 F C 0.932 176.825 175.800 0.155 0.000 1.103 80 F CA 1.245 59.333 58.000 0.147 0.000 1.228 80 F CB -1.154 37.961 39.000 0.192 0.000 0.984 80 F HN -0.005 nan 8.300 nan 0.000 0.477 81 Y N 0.247 120.593 120.300 0.077 0.000 2.379 81 Y HA 0.257 4.815 4.550 0.012 0.000 0.337 81 Y C 0.400 176.385 175.900 0.141 0.000 1.238 81 Y CA -0.041 58.040 58.100 -0.031 0.000 1.405 81 Y CB 0.205 38.691 38.460 0.043 0.000 1.310 81 Y HN 0.313 nan 8.280 nan 0.000 0.569 82 F N 0.640 120.623 119.950 0.055 0.000 2.519 82 F HA -0.434 4.095 4.527 0.002 0.000 0.716 82 F C 1.357 177.262 175.800 0.174 0.000 0.487 82 F CA 1.226 59.389 58.000 0.271 0.000 0.842 82 F CB -1.982 37.191 39.000 0.289 0.000 1.683 82 F HN 0.500 nan 8.300 nan 0.000 0.271 83 F N 2.076 121.970 119.950 -0.093 0.000 2.069 83 F HA -0.147 4.383 4.527 0.005 0.000 0.298 83 F C 2.275 177.912 175.800 -0.272 0.000 1.113 83 F CA 2.637 60.457 58.000 -0.300 0.000 1.214 83 F CB -1.206 37.387 39.000 -0.678 0.000 0.978 83 F HN 0.194 nan 8.300 nan 0.000 0.474 84 N N 0.101 118.525 118.700 -0.460 0.000 2.043 84 N HA -0.224 4.520 4.740 0.006 0.000 0.193 84 N C 2.062 177.190 175.510 -0.637 0.000 1.037 84 N CA 1.688 54.257 53.050 -0.802 0.000 0.851 84 N CB -0.659 37.211 38.487 -1.027 0.000 1.027 84 N HN 0.407 nan 8.380 nan 0.000 0.422 85 H N -0.771 118.130 119.070 -0.282 0.000 2.421 85 H HA -0.127 4.432 4.556 0.005 0.000 0.298 85 H C 1.838 177.040 175.328 -0.211 0.000 1.087 85 H CA 0.909 56.903 56.048 -0.090 0.000 1.330 85 H CB -0.566 29.135 29.762 -0.101 0.000 1.388 85 H HN 0.285 nan 8.280 nan 0.000 0.526 86 F N 1.058 120.750 119.950 -0.430 0.000 2.126 86 F HA -0.239 4.292 4.527 0.006 0.000 0.299 86 F C 2.409 178.036 175.800 -0.287 0.000 1.096 86 F CA 1.071 58.576 58.000 -0.824 0.000 1.255 86 F CB -0.651 38.009 39.000 -0.566 0.000 0.997 86 F HN 0.079 nan 8.300 nan 0.000 0.479 87 C N -0.010 119.112 119.300 -0.297 0.000 2.446 87 C HA -0.137 4.326 4.460 0.006 0.000 0.277 87 C C 2.636 177.421 174.990 -0.342 0.000 1.275 87 C CA 0.600 59.401 59.018 -0.361 0.000 1.727 87 C CB -1.681 25.843 27.740 -0.362 0.000 2.010 87 C HN 0.470 nan 8.230 nan 0.000 0.486 88 F N 0.243 120.008 119.950 -0.309 0.000 2.171 88 F HA -0.102 4.428 4.527 0.005 0.000 0.300 88 F C 2.301 178.041 175.800 -0.099 0.000 1.090 88 F CA 1.362 59.178 58.000 -0.306 0.000 1.293 88 F CB -1.343 37.427 39.000 -0.383 0.000 1.013 88 F HN 0.320 nan 8.300 nan 0.000 0.486 89 Y N 0.600 120.861 120.300 -0.064 0.000 2.089 89 Y HA -0.217 4.337 4.550 0.008 0.000 0.282 89 Y C 2.199 178.030 175.900 -0.114 0.000 1.139 89 Y CA 1.346 59.398 58.100 -0.080 0.000 1.123 89 Y CB -0.950 37.391 38.460 -0.199 0.000 0.980 89 Y HN -0.013 nan 8.280 nan 0.000 0.493 90 I N 0.609 120.862 120.570 -0.528 0.000 2.163 90 I HA -0.330 3.844 4.170 0.006 0.000 0.243 90 I C 2.550 178.575 176.117 -0.154 0.000 1.085 90 I CA 1.545 62.543 61.300 -0.503 0.000 1.347 90 I CB -0.782 36.935 38.000 -0.472 0.000 1.044 90 I HN 0.286 nan 8.210 nan 0.000 0.408 91 I N 0.375 120.881 120.570 -0.107 0.000 2.163 91 I HA -0.327 3.847 4.170 0.006 0.000 0.243 91 I C 1.942 178.119 176.117 0.100 0.000 1.085 91 I CA 1.342 62.607 61.300 -0.059 0.000 1.347 91 I CB -0.608 37.299 38.000 -0.155 0.000 1.044 91 I HN 0.293 nan 8.210 nan 0.000 0.408 92 N N 0.701 119.497 118.700 0.161 0.000 2.443 92 N HA -0.164 4.580 4.740 0.006 0.000 0.184 92 N C 1.214 176.803 175.510 0.130 0.000 1.037 92 N CA 1.135 54.303 53.050 0.196 0.000 0.896 92 N CB -0.125 38.505 38.487 0.238 0.000 0.959 92 N HN 0.539 nan 8.380 nan 0.000 0.442 93 E N -1.487 118.756 120.200 0.071 0.000 2.562 93 E HA 0.077 4.431 4.350 0.006 0.000 0.214 93 E C 0.823 177.489 176.600 0.109 0.000 0.979 93 E CA 0.203 56.643 56.400 0.067 0.000 1.002 93 E CB 0.618 30.313 29.700 -0.010 0.000 1.048 93 E HN 0.378 nan 8.360 nan 0.000 0.488 94 T N -2.499 112.146 114.554 0.151 0.000 2.966 94 T HA -0.058 4.296 4.350 0.006 0.000 0.254 94 T C 1.486 176.331 174.700 0.243 0.000 0.961 94 T CA 0.346 62.574 62.100 0.213 0.000 0.915 94 T CB -0.286 68.674 68.868 0.153 0.000 1.186 94 T HN 0.056 nan 8.240 nan 0.000 0.505 95 N N 3.276 122.161 118.700 0.308 0.000 2.137 95 N HA -0.134 4.610 4.740 0.006 0.000 0.190 95 N C 1.848 177.403 175.510 0.075 0.000 1.017 95 N CA 2.188 55.427 53.050 0.315 0.000 0.859 95 N CB -1.013 37.629 38.487 0.258 0.000 1.002 95 N HN 0.592 nan 8.380 nan 0.000 0.428 96 K N -0.472 119.897 120.400 -0.050 0.000 2.442 96 K HA -0.089 4.235 4.320 0.006 0.000 0.199 96 K C 1.187 177.523 176.600 -0.440 0.000 1.044 96 K CA 1.524 57.652 56.287 -0.265 0.000 0.941 96 K CB -1.212 31.048 32.500 -0.400 0.000 0.759 96 K HN 0.633 nan 8.250 nan 0.000 0.472 97 Y N -1.018 119.188 120.300 -0.157 0.000 2.430 97 Y HA 0.492 5.045 4.550 0.006 0.000 0.248 97 Y C 1.272 177.146 175.900 -0.044 0.000 1.108 97 Y CA -0.552 57.407 58.100 -0.235 0.000 1.264 97 Y CB 0.565 38.898 38.460 -0.211 0.000 1.172 97 Y HN 0.259 nan 8.280 nan 0.000 0.520 98 A N 0.509 123.356 122.820 0.045 0.000 2.309 98 A HA 0.419 4.743 4.320 0.006 0.000 0.298 98 A C 0.799 178.387 177.584 0.006 0.000 1.165 98 A CA -0.331 51.664 52.037 -0.070 0.000 0.821 98 A CB 0.658 19.397 19.000 -0.435 0.000 1.102 98 A HN 0.375 nan 8.150 nan 0.000 0.500 99 L N 2.455 123.695 121.223 0.028 0.000 2.298 99 L HA 0.250 4.594 4.340 0.006 0.000 0.209 99 L C 0.912 177.828 176.870 0.076 0.000 1.084 99 L CA 2.146 57.030 54.840 0.074 0.000 0.816 99 L CB -0.003 42.114 42.059 0.098 0.000 0.967 99 L HN 0.908 nan 8.230 nan 0.000 0.460 100 T N -3.555 111.014 114.554 0.025 0.000 2.889 100 T HA 0.444 4.798 4.350 0.006 0.000 0.315 100 T C -0.934 173.741 174.700 -0.042 0.000 1.291 100 T CA -0.518 61.638 62.100 0.093 0.000 1.028 100 T CB 0.704 69.679 68.868 0.178 0.000 1.235 100 T HN -0.072 nan 8.240 nan 0.000 0.491 101 F N 1.338 121.309 119.950 0.034 0.000 2.469 101 F HA 0.693 5.224 4.527 0.007 0.000 0.332 101 F C 0.430 176.225 175.800 -0.008 0.000 1.103 101 F CA -0.673 57.313 58.000 -0.023 0.000 0.979 101 F CB 2.204 41.146 39.000 -0.097 0.000 1.137 101 F HN 0.648 nan 8.300 nan 0.000 0.463 102 K N 4.394 124.898 120.400 0.173 0.000 2.450 102 K HA 0.580 4.904 4.320 0.006 0.000 0.257 102 K C -1.514 175.174 176.600 0.147 0.000 0.953 102 K CA -0.747 55.627 56.287 0.146 0.000 0.844 102 K CB 0.918 33.472 32.500 0.091 0.000 1.103 102 K HN 0.535 nan 8.250 nan 0.000 0.429 103 M N 3.114 122.815 119.600 0.169 0.000 2.205 103 M HA 0.264 4.748 4.480 0.006 0.000 0.344 103 M C -0.279 176.201 176.300 0.299 0.000 1.085 103 M CA -0.683 54.739 55.300 0.204 0.000 1.001 103 M CB 1.366 34.024 32.600 0.097 0.000 1.626 103 M HN 0.366 nan 8.290 nan 0.000 0.442 104 N N 2.540 121.454 118.700 0.356 0.000 2.420 104 N HA 0.067 4.811 4.740 0.006 0.000 0.249 104 N C 0.578 176.461 175.510 0.623 0.000 1.033 104 N CA -0.025 53.291 53.050 0.443 0.000 0.944 104 N CB 0.316 39.080 38.487 0.461 0.000 1.113 104 N HN 0.704 nan 8.380 nan 0.000 0.502 105 F N 4.934 125.105 119.950 0.369 0.000 2.111 105 F HA -0.349 4.183 4.527 0.008 0.000 0.300 105 F C 2.043 178.097 175.800 0.423 0.000 1.088 105 F CA 2.257 60.477 58.000 0.368 0.000 1.243 105 F CB -0.149 38.977 39.000 0.209 0.000 0.996 105 F HN 0.635 nan 8.300 nan 0.000 0.483 106 A N 0.161 123.283 122.820 0.503 0.000 1.954 106 A HA -0.304 4.020 4.320 0.006 0.000 0.222 106 A C 2.047 179.636 177.584 0.010 0.000 1.199 106 A CA 2.253 54.423 52.037 0.222 0.000 0.657 106 A CB -1.787 17.278 19.000 0.107 0.000 0.823 106 A HN 0.540 nan 8.150 nan 0.000 0.463 107 F N -2.868 117.106 119.950 0.039 0.000 2.802 107 F HA 0.039 4.569 4.527 0.006 0.000 0.300 107 F C 1.131 176.755 175.800 -0.294 0.000 1.168 107 F CA 0.441 58.352 58.000 -0.148 0.000 1.433 107 F CB -0.087 38.807 39.000 -0.177 0.000 1.115 107 F HN 0.284 nan 8.300 nan 0.000 0.582 108 Y N -1.544 118.798 120.300 0.070 0.000 2.555 108 Y HA 0.239 4.792 4.550 0.006 0.000 0.259 108 Y C 1.350 177.166 175.900 -0.140 0.000 1.179 108 Y CA -0.208 57.937 58.100 0.075 0.000 1.230 108 Y CB 0.341 38.805 38.460 0.007 0.000 1.146 108 Y HN 0.052 nan 8.280 nan 0.000 0.526 109 I N 0.309 120.760 120.570 -0.198 0.000 4.456 109 I HA 0.184 4.358 4.170 0.006 0.000 0.329 109 I C -1.057 174.932 176.117 -0.213 0.000 1.313 109 I CA -0.682 60.497 61.300 -0.201 0.000 1.205 109 I CB -0.082 37.769 38.000 -0.248 0.000 1.179 109 I HN -0.173 nan 8.210 nan 0.000 0.419 110 P HA -0.131 nan 4.420 nan 0.000 0.225 110 P C 0.548 177.626 177.300 -0.370 0.000 1.148 110 P CA 1.558 64.385 63.100 -0.455 0.000 0.779 110 P CB -0.177 31.160 31.700 -0.605 0.000 0.780 111 Y N -0.649 119.688 120.300 0.061 0.000 2.458 111 Y HA 0.487 5.042 4.550 0.008 0.000 0.256 111 Y C 1.717 177.677 175.900 0.100 0.000 1.159 111 Y CA 0.093 58.232 58.100 0.066 0.000 1.261 111 Y CB -0.224 38.316 38.460 0.134 0.000 1.119 111 Y HN 0.090 nan 8.280 nan 0.000 0.524 112 G N 0.338 109.239 108.800 0.169 0.000 2.378 112 G HA2 -0.247 3.717 3.960 0.006 0.000 0.198 112 G HA3 -0.247 3.717 3.960 0.006 0.000 0.198 112 G C 0.914 175.917 174.900 0.170 0.000 1.223 112 G CA -0.115 45.072 45.100 0.146 0.000 1.088 112 G HN 0.420 nan 8.290 nan 0.000 0.530 113 S N -0.690 115.100 115.700 0.149 0.000 2.423 113 S HA 0.006 4.480 4.470 0.006 0.000 0.231 113 S C 2.473 177.200 174.600 0.212 0.000 1.014 113 S CA 2.358 60.645 58.200 0.144 0.000 0.965 113 S CB 0.010 63.268 63.200 0.096 0.000 0.785 113 S HN 2.018 nan 8.310 nan 0.000 0.495 114 V N 2.454 122.533 119.914 0.274 0.000 2.380 114 V HA -0.056 4.068 4.120 0.006 0.000 0.251 114 V C 2.367 178.745 176.094 0.473 0.000 1.063 114 V CA 2.283 64.811 62.300 0.379 0.000 1.055 114 V CB -1.331 30.777 31.823 0.474 0.000 0.657 114 V HN 0.650 nan 8.190 nan 0.000 0.455 115 G N -0.710 108.397 108.800 0.512 0.000 2.511 115 G HA2 -0.086 3.878 3.960 0.006 0.000 0.217 115 G HA3 -0.086 3.878 3.960 0.006 0.000 0.217 115 G C 1.368 176.491 174.900 0.372 0.000 1.133 115 G CA 0.727 46.172 45.100 0.574 0.000 0.792 115 G HN 0.489 nan 8.290 nan 0.000 0.539 116 I N 1.182 121.914 120.570 0.270 0.000 2.480 116 I HA 0.001 4.175 4.170 0.006 0.000 0.251 116 I C 1.994 178.254 176.117 0.240 0.000 1.124 116 I CA 0.591 62.028 61.300 0.229 0.000 1.444 116 I CB -0.655 37.464 38.000 0.199 0.000 1.098 116 I HN 0.037 nan 8.210 nan 0.000 0.428 117 D N 1.232 121.781 120.400 0.248 0.000 2.116 117 D HA -0.145 4.499 4.640 0.006 0.000 0.193 117 D C 2.431 178.853 176.300 0.203 0.000 0.998 117 D CA 1.192 55.348 54.000 0.259 0.000 0.836 117 D CB -0.113 40.868 40.800 0.302 0.000 0.951 117 D HN 0.093 nan 8.370 nan 0.000 0.449 118 V N 1.052 121.037 119.914 0.119 0.000 2.332 118 V HA -0.230 3.894 4.120 0.006 0.000 0.248 118 V C 2.536 178.522 176.094 -0.179 0.000 1.055 118 V CA 1.088 63.264 62.300 -0.206 0.000 1.038 118 V CB -0.478 30.942 31.823 -0.672 0.000 0.651 118 V HN 0.140 nan 8.190 nan 0.000 0.450 119 L N 0.578 121.759 121.223 -0.071 0.000 2.042 119 L HA -0.191 4.153 4.340 0.006 0.000 0.210 119 L C 2.430 179.303 176.870 0.004 0.000 1.076 119 L CA 2.331 57.054 54.840 -0.194 0.000 0.749 119 L CB -0.759 41.197 42.059 -0.173 0.000 0.893 119 L HN 0.312 nan 8.230 nan 0.000 0.432 120 K N -0.267 120.177 120.400 0.073 0.000 2.057 120 K HA -0.159 4.165 4.320 0.006 0.000 0.207 120 K C 1.899 178.505 176.600 0.009 0.000 1.049 120 K CA 1.688 57.999 56.287 0.040 0.000 0.931 120 K CB -0.478 32.074 32.500 0.087 0.000 0.714 120 K HN 0.328 nan 8.250 nan 0.000 0.440 121 N N 0.053 118.747 118.700 -0.010 0.000 2.166 121 N HA -0.109 4.635 4.740 0.006 0.000 0.186 121 N C 1.650 177.122 175.510 -0.063 0.000 1.019 121 N CA 1.258 54.300 53.050 -0.014 0.000 0.856 121 N CB -0.221 38.229 38.487 -0.063 0.000 0.993 121 N HN 0.040 nan 8.380 nan 0.000 0.426 122 V N 0.225 120.019 119.914 -0.201 0.000 2.307 122 V HA -0.160 3.963 4.120 0.006 0.000 0.245 122 V C 1.819 177.839 176.094 -0.125 0.000 1.045 122 V CA 1.258 63.405 62.300 -0.254 0.000 1.024 122 V CB -0.596 31.011 31.823 -0.360 0.000 0.651 122 V HN 0.131 nan 8.190 nan 0.000 0.449 123 F N 0.482 120.359 119.950 -0.123 0.000 2.293 123 F HA -0.137 4.393 4.527 0.006 0.000 0.300 123 F C 2.178 177.973 175.800 -0.008 0.000 1.086 123 F CA 1.601 59.550 58.000 -0.086 0.000 1.375 123 F CB -0.297 38.608 39.000 -0.159 0.000 1.045 123 F HN 0.207 nan 8.300 nan 0.000 0.516 124 D N -1.270 119.225 120.400 0.157 0.000 2.117 124 D HA -0.206 4.438 4.640 0.006 0.000 0.198 124 D C 1.981 178.428 176.300 0.245 0.000 0.982 124 D CA 1.114 55.202 54.000 0.145 0.000 0.828 124 D CB -0.486 40.374 40.800 0.100 0.000 0.967 124 D HN 0.206 nan 8.370 nan 0.000 0.464 125 Y N 1.128 121.480 120.300 0.087 0.000 2.070 125 Y HA -0.169 4.385 4.550 0.008 0.000 0.279 125 Y C 2.105 177.991 175.900 -0.022 0.000 1.134 125 Y CA 1.059 59.214 58.100 0.091 0.000 1.113 125 Y CB -0.559 38.028 38.460 0.211 0.000 0.981 125 Y HN -0.096 nan 8.280 nan 0.000 0.487 126 L N -0.449 120.743 121.223 -0.051 0.000 2.189 126 L HA -0.291 4.053 4.340 0.006 0.000 0.214 126 L C 2.242 179.026 176.870 -0.142 0.000 1.097 126 L CA 1.860 56.568 54.840 -0.220 0.000 0.764 126 L CB -1.865 40.023 42.059 -0.285 0.000 0.900 126 L HN 0.452 nan 8.230 nan 0.000 0.436 127 Y N 0.574 120.814 120.300 -0.100 0.000 2.263 127 Y HA -0.146 4.408 4.550 0.006 0.000 0.292 127 Y C 2.529 178.375 175.900 -0.089 0.000 1.130 127 Y CA 1.259 59.325 58.100 -0.056 0.000 1.179 127 Y CB 0.298 38.756 38.460 -0.003 0.000 0.998 127 Y HN 0.124 nan 8.280 nan 0.000 0.532 128 E N 0.083 120.252 120.200 -0.053 0.000 2.106 128 E HA -0.067 4.287 4.350 0.006 0.000 0.192 128 E C 0.442 176.855 176.600 -0.312 0.000 0.984 128 E CA 0.457 56.786 56.400 -0.119 0.000 0.806 128 E CB -0.204 29.487 29.700 -0.016 0.000 0.750 128 E HN 0.229 nan 8.360 nan 0.000 0.458 129 L N 0.933 121.883 121.223 -0.456 0.000 2.439 129 L HA 0.146 4.490 4.340 0.006 0.000 0.261 129 L C 0.584 177.237 176.870 -0.363 0.000 1.153 129 L CA 0.003 54.536 54.840 -0.512 0.000 0.808 129 L CB -0.123 41.562 42.059 -0.623 0.000 1.126 129 L HN -0.102 nan 8.230 nan 0.000 0.460 130 N N 1.383 119.915 118.700 -0.280 0.000 3.322 130 N HA 0.333 5.077 4.740 0.006 0.000 0.290 130 N C -0.688 174.742 175.510 -0.133 0.000 1.297 130 N CA 0.003 52.908 53.050 -0.241 0.000 1.167 130 N CB -0.191 38.179 38.487 -0.195 0.000 1.434 130 N HN 0.423 nan 8.380 nan 0.000 0.526 131 I N 1.746 122.246 120.570 -0.117 0.000 2.321 131 I HA 0.336 4.510 4.170 0.006 0.000 0.291 131 I C -1.997 174.166 176.117 0.076 0.000 0.998 131 I CA -2.316 58.989 61.300 0.008 0.000 1.227 131 I CB 1.520 39.544 38.000 0.040 0.000 1.368 131 I HN 0.111 nan 8.210 nan 0.000 0.466 132 P HA 0.036 nan 4.420 nan 0.000 0.266 132 P C -0.527 176.935 177.300 0.271 0.000 1.195 132 P CA 0.077 63.351 63.100 0.290 0.000 0.768 132 P CB 0.511 32.499 31.700 0.479 0.000 0.838 133 T N 0.288 114.983 114.554 0.234 0.000 2.924 133 T HA 0.795 5.149 4.350 0.006 0.000 0.291 133 T C -0.408 174.472 174.700 0.299 0.000 1.045 133 T CA -0.819 61.415 62.100 0.223 0.000 1.015 133 T CB 1.029 70.014 68.868 0.195 0.000 1.103 133 T HN 0.147 nan 8.240 nan 0.000 0.496 134 I N 2.006 122.772 120.570 0.326 0.000 2.500 134 I HA 0.302 4.475 4.170 0.006 0.000 0.286 134 I C -1.227 175.102 176.117 0.354 0.000 1.063 134 I CA -0.992 60.514 61.300 0.343 0.000 1.062 134 I CB 2.072 40.275 38.000 0.337 0.000 1.223 134 I HN 0.521 nan 8.210 nan 0.000 0.435 135 L N 6.219 127.615 121.223 0.288 0.000 2.302 135 L HA 0.361 4.705 4.340 0.006 0.000 0.285 135 L C -0.156 176.825 176.870 0.185 0.000 1.090 135 L CA 0.096 55.086 54.840 0.249 0.000 0.866 135 L CB 0.423 42.465 42.059 -0.029 0.000 1.244 135 L HN 0.448 nan 8.230 nan 0.000 0.435 136 D N 4.516 125.051 120.400 0.224 0.000 2.374 136 D HA 0.122 4.765 4.640 0.006 0.000 0.240 136 D C 0.469 176.883 176.300 0.191 0.000 1.229 136 D CA 0.412 54.526 54.000 0.189 0.000 0.895 136 D CB 0.655 41.561 40.800 0.178 0.000 1.046 136 D HN 0.699 nan 8.370 nan 0.000 0.498 137 M N 2.842 122.502 119.600 0.100 0.000 2.231 137 M HA 0.058 4.542 4.480 0.006 0.000 0.347 137 M C -0.319 175.939 176.300 -0.071 0.000 0.901 137 M CA -0.323 54.984 55.300 0.012 0.000 1.064 137 M CB 0.343 32.863 32.600 -0.134 0.000 1.861 137 M HN 0.290 nan 8.290 nan 0.000 0.638 138 K N 2.584 122.978 120.400 -0.011 0.000 4.116 138 K HA -0.176 4.148 4.320 0.006 0.000 0.277 138 K C -0.266 176.274 176.600 -0.100 0.000 0.835 138 K CA 0.736 57.018 56.287 -0.008 0.000 0.740 138 K CB -2.481 30.042 32.500 0.038 0.000 1.714 138 K HN 0.710 nan 8.250 nan 0.000 0.433 139 I N -0.928 119.527 120.570 -0.192 0.000 3.060 139 I HA 0.208 4.382 4.170 0.006 0.000 0.285 139 I C 0.368 176.405 176.117 -0.134 0.000 1.190 139 I CA -0.350 60.743 61.300 -0.346 0.000 1.363 139 I CB 0.555 38.229 38.000 -0.544 0.000 1.396 139 I HN 0.585 nan 8.210 nan 0.000 0.607 140 N N 1.768 120.411 118.700 -0.095 0.000 2.846 140 N HA 0.418 5.162 4.740 0.006 0.000 0.248 140 N C -1.588 173.977 175.510 0.093 0.000 1.097 140 N CA -0.593 52.472 53.050 0.025 0.000 1.013 140 N CB 2.287 40.792 38.487 0.030 0.000 1.686 140 N HN 0.944 nan 8.380 nan 0.000 0.520 141 D N 0.041 120.498 120.400 0.095 0.000 2.896 141 D HA 0.202 4.846 4.640 0.006 0.000 0.326 141 D C -0.816 175.516 176.300 0.053 0.000 1.348 141 D CA -0.481 53.572 54.000 0.089 0.000 0.746 141 D CB 1.083 41.970 40.800 0.145 0.000 1.307 141 D HN 0.574 nan 8.370 nan 0.000 0.447 142 I N -0.628 119.960 120.570 0.030 0.000 2.638 142 I HA 0.496 4.670 4.170 0.006 0.000 0.286 142 I C 1.668 177.792 176.117 0.012 0.000 1.088 142 I CA 0.071 61.377 61.300 0.011 0.000 1.397 142 I CB 0.920 38.919 38.000 -0.002 0.000 1.414 142 I HN 0.445 nan 8.210 nan 0.000 0.566 143 G N 4.424 113.229 108.800 0.007 0.000 2.624 143 G HA2 -0.416 3.547 3.960 0.006 0.000 0.221 143 G HA3 -0.416 3.547 3.960 0.006 0.000 0.221 143 G C 1.366 176.265 174.900 -0.001 0.000 1.169 143 G CA 1.455 46.560 45.100 0.008 0.000 0.771 143 G HN 0.955 nan 8.290 nan 0.000 0.598 144 N N 0.174 118.867 118.700 -0.012 0.000 2.018 144 N HA -0.162 4.582 4.740 0.006 0.000 0.196 144 N C 2.226 177.709 175.510 -0.044 0.000 1.043 144 N CA 2.359 55.394 53.050 -0.026 0.000 0.856 144 N CB -0.518 37.952 38.487 -0.028 0.000 1.042 144 N HN 0.334 nan 8.380 nan 0.000 0.423 145 T N 1.005 115.528 114.554 -0.052 0.000 2.737 145 T HA -0.056 4.298 4.350 0.006 0.000 0.265 145 T C 2.096 176.719 174.700 -0.128 0.000 1.038 145 T CA 0.961 62.999 62.100 -0.103 0.000 1.144 145 T CB -0.612 68.204 68.868 -0.087 0.000 0.866 145 T HN 0.039 nan 8.240 nan 0.000 0.434 146 V N 1.613 121.520 119.914 -0.011 0.000 2.527 146 V HA -0.246 3.878 4.120 0.006 0.000 0.255 146 V C 2.528 178.655 176.094 0.054 0.000 1.081 146 V CA 1.666 64.025 62.300 0.099 0.000 1.092 146 V CB -0.561 31.338 31.823 0.126 0.000 0.673 146 V HN 0.456 nan 8.190 nan 0.000 0.470 147 K N -0.137 120.262 120.400 -0.002 0.000 2.211 147 K HA -0.179 4.145 4.320 0.006 0.000 0.204 147 K C 1.838 178.423 176.600 -0.025 0.000 1.047 147 K CA 1.436 57.723 56.287 0.000 0.000 0.935 147 K CB -0.096 32.392 32.500 -0.020 0.000 0.728 147 K HN 0.549 nan 8.250 nan 0.000 0.452 148 N N -0.526 118.103 118.700 -0.119 0.000 2.300 148 N HA -0.114 4.630 4.740 0.006 0.000 0.179 148 N C 1.387 176.839 175.510 -0.096 0.000 1.016 148 N CA 1.005 53.959 53.050 -0.161 0.000 0.876 148 N CB -0.106 38.201 38.487 -0.299 0.000 0.979 148 N HN 0.220 nan 8.380 nan 0.000 0.432 149 Y N 1.629 121.924 120.300 -0.008 0.000 2.263 149 Y HA 0.029 4.583 4.550 0.006 0.000 0.292 149 Y C 2.580 178.488 175.900 0.013 0.000 1.130 149 Y CA 0.613 58.713 58.100 0.000 0.000 1.179 149 Y CB -0.380 38.053 38.460 -0.044 0.000 0.998 149 Y HN 0.004 nan 8.280 nan 0.000 0.532 150 R N 0.985 121.596 120.500 0.185 0.000 2.120 150 R HA -0.185 4.159 4.340 0.006 0.000 0.234 150 R C 2.263 178.620 176.300 0.095 0.000 1.123 150 R CA 1.682 57.895 56.100 0.188 0.000 0.975 150 R CB -0.116 30.309 30.300 0.209 0.000 0.866 150 R HN 0.306 nan 8.270 nan 0.000 0.446 151 K N -0.313 120.126 120.400 0.066 0.000 2.007 151 K HA -0.161 4.163 4.320 0.006 0.000 0.206 151 K C 1.981 178.591 176.600 0.017 0.000 1.047 151 K CA 1.331 57.639 56.287 0.035 0.000 0.937 151 K CB -0.376 32.143 32.500 0.032 0.000 0.718 151 K HN 0.125 nan 8.250 nan 0.000 0.438 152 F N 1.982 121.888 119.950 -0.074 0.000 2.091 152 F HA -0.202 4.329 4.527 0.006 0.000 0.299 152 F C 1.724 177.446 175.800 -0.130 0.000 1.103 152 F CA 1.556 59.512 58.000 -0.073 0.000 1.228 152 F CB -0.199 38.753 39.000 -0.081 0.000 0.984 152 F HN 0.021 nan 8.300 nan 0.000 0.477 153 I N -1.097 119.183 120.570 -0.483 0.000 2.162 153 I HA -0.266 3.908 4.170 0.006 0.000 0.238 153 I C 1.973 177.513 176.117 -0.961 0.000 1.076 153 I CA 1.397 62.161 61.300 -0.892 0.000 1.353 153 I CB -0.510 36.928 38.000 -0.937 0.000 1.063 153 I HN 0.038 nan 8.210 nan 0.000 0.408 154 F N 0.333 119.964 119.950 -0.532 0.000 2.619 154 F HA 0.057 4.588 4.527 0.007 0.000 0.293 154 F C 2.308 177.852 175.800 -0.427 0.000 1.119 154 F CA 0.491 58.106 58.000 -0.641 0.000 1.445 154 F CB -0.255 37.923 39.000 -1.371 0.000 1.119 154 F HN -0.004 nan 8.300 nan 0.000 0.573 155 E N -1.398 118.708 120.200 -0.156 0.000 2.162 155 E HA -0.098 4.256 4.350 0.006 0.000 0.193 155 E C 1.520 178.054 176.600 -0.110 0.000 0.953 155 E CA 0.515 56.867 56.400 -0.080 0.000 0.849 155 E CB -0.207 29.489 29.700 -0.008 0.000 0.810 155 E HN 0.365 nan 8.360 nan 0.000 0.470 156 Y N 0.942 121.079 120.300 -0.272 0.000 2.269 156 Y HA 0.033 4.587 4.550 0.006 0.000 0.294 156 Y C 1.710 177.393 175.900 -0.363 0.000 1.120 156 Y CA 1.161 59.097 58.100 -0.273 0.000 1.159 156 Y CB 0.238 38.556 38.460 -0.237 0.000 1.024 156 Y HN -0.098 nan 8.280 nan 0.000 0.532 157 L N -0.292 120.583 121.223 -0.580 0.000 2.477 157 L HA 0.064 4.408 4.340 0.006 0.000 0.220 157 L C 0.917 177.498 176.870 -0.481 0.000 1.106 157 L CA 0.461 54.900 54.840 -0.669 0.000 0.851 157 L CB -0.147 41.260 42.059 -1.087 0.000 0.994 157 L HN 0.004 nan 8.230 nan 0.000 0.462 158 K N 0.250 120.405 120.400 -0.409 0.000 3.160 158 K HA -0.178 4.146 4.320 0.006 0.000 0.280 158 K C 0.555 177.098 176.600 -0.094 0.000 1.154 158 K CA 0.445 56.584 56.287 -0.247 0.000 0.822 158 K CB -1.359 30.908 32.500 -0.387 0.000 1.239 158 K HN 0.319 nan 8.250 nan 0.000 0.489 159 S N 0.243 115.776 115.700 -0.279 0.000 2.572 159 S HA -0.023 4.451 4.470 0.006 0.000 0.267 159 S C 1.036 175.634 174.600 -0.002 0.000 1.361 159 S CA -0.090 58.029 58.200 -0.136 0.000 1.009 159 S CB 0.597 63.466 63.200 -0.552 0.000 0.888 159 S HN 0.197 nan 8.310 nan 0.000 0.553 160 D N 0.324 120.693 120.400 -0.052 0.000 2.301 160 D HA 0.148 4.792 4.640 0.006 0.000 0.206 160 D C 0.603 176.616 176.300 -0.479 0.000 0.979 160 D CA 0.789 54.559 54.000 -0.383 0.000 0.874 160 D CB 0.339 40.638 40.800 -0.836 0.000 0.968 160 D HN 0.593 nan 8.370 nan 0.000 0.510 161 S N -0.758 114.835 115.700 -0.177 0.000 2.703 161 S HA 0.601 5.075 4.470 0.006 0.000 0.273 161 S C -0.870 173.793 174.600 0.104 0.000 1.178 161 S CA -0.890 57.351 58.200 0.068 0.000 0.838 161 S CB 2.253 65.489 63.200 0.060 0.000 1.178 161 S HN 0.313 nan 8.310 nan 0.000 0.494 162 C N -0.130 119.296 119.300 0.210 0.000 3.303 162 C HA 0.875 5.339 4.460 0.006 0.000 0.340 162 C C -0.115 175.048 174.990 0.287 0.000 1.274 162 C CA 0.022 59.137 59.018 0.161 0.000 1.234 162 C CB 0.636 28.321 27.740 -0.091 0.000 1.532 162 C HN 1.496 nan 8.230 nan 0.000 0.483 163 T N 0.287 114.994 114.554 0.256 0.000 2.909 163 T HA 0.743 5.097 4.350 0.006 0.000 0.286 163 T C -0.374 174.421 174.700 0.158 0.000 1.002 163 T CA -0.424 61.840 62.100 0.272 0.000 1.074 163 T CB 1.189 70.187 68.868 0.217 0.000 0.984 163 T HN 1.423 nan 8.240 nan 0.000 0.495 164 V N 2.340 122.356 119.914 0.169 0.000 2.925 164 V HA 0.526 4.650 4.120 0.006 0.000 0.311 164 V C -0.555 175.606 176.094 0.111 0.000 1.104 164 V CA -1.166 61.198 62.300 0.107 0.000 0.954 164 V CB 2.179 34.071 31.823 0.114 0.000 1.022 164 V HN 1.019 nan 8.190 nan 0.000 0.427 165 N N 3.429 122.175 118.700 0.075 0.000 2.621 165 N HA 0.310 5.054 4.740 0.006 0.000 0.237 165 N C 0.363 175.930 175.510 0.095 0.000 0.997 165 N CA -0.455 52.649 53.050 0.089 0.000 0.918 165 N CB 1.281 39.808 38.487 0.067 0.000 1.122 165 N HN 0.831 nan 8.380 nan 0.000 0.510 166 I N 1.033 121.665 120.570 0.104 0.000 3.749 166 I HA 0.069 4.243 4.170 0.006 0.000 0.314 166 I C 1.147 177.304 176.117 0.067 0.000 1.278 166 I CA -0.405 60.941 61.300 0.076 0.000 1.158 166 I CB -0.489 37.551 38.000 0.066 0.000 1.018 166 I HN 0.292 nan 8.210 nan 0.000 0.435 167 Y N 2.210 122.509 120.300 -0.001 0.000 2.193 167 Y HA -0.198 4.356 4.550 0.006 0.000 0.285 167 Y C 2.247 178.132 175.900 -0.025 0.000 1.166 167 Y CA 1.818 59.904 58.100 -0.022 0.000 1.181 167 Y CB -0.163 38.270 38.460 -0.046 0.000 0.976 167 Y HN 0.216 nan 8.280 nan 0.000 0.520 168 M N -0.109 119.416 119.600 -0.125 0.000 2.632 168 M HA 0.088 4.572 4.480 0.006 0.000 0.256 168 M C 0.518 176.718 176.300 -0.168 0.000 1.080 168 M CA 1.101 56.297 55.300 -0.174 0.000 1.084 168 M CB -0.357 32.222 32.600 -0.034 0.000 1.439 168 M HN 0.398 nan 8.290 nan 0.000 0.509 169 G N -0.905 107.810 108.800 -0.141 0.000 2.397 169 G HA2 -0.086 3.878 3.960 0.006 0.000 0.453 169 G HA3 -0.086 3.878 3.960 0.006 0.000 0.453 169 G C -0.114 174.759 174.900 -0.045 0.000 1.579 169 G CA -0.350 44.691 45.100 -0.098 0.000 0.906 169 G HN 0.044 nan 8.290 nan 0.000 0.675 170 T N 0.259 114.792 114.554 -0.035 0.000 3.118 170 T HA -0.029 4.324 4.350 0.006 0.000 0.260 170 T C 1.965 176.653 174.700 -0.019 0.000 1.139 170 T CA 1.819 63.914 62.100 -0.009 0.000 1.085 170 T CB -0.297 68.572 68.868 0.001 0.000 0.934 170 T HN 0.361 nan 8.240 nan 0.000 0.518 171 N N 0.716 119.396 118.700 -0.034 0.000 2.512 171 N HA 0.169 4.913 4.740 0.006 0.000 0.183 171 N C 1.658 177.150 175.510 -0.029 0.000 1.073 171 N CA 0.451 53.470 53.050 -0.052 0.000 0.911 171 N CB -0.287 38.168 38.487 -0.053 0.000 0.964 171 N HN 0.487 nan 8.380 nan 0.000 0.447 172 M N -0.032 119.567 119.600 -0.003 0.000 2.151 172 M HA -0.241 4.243 4.480 0.006 0.000 0.256 172 M C 1.265 177.587 176.300 0.036 0.000 1.072 172 M CA 1.407 56.722 55.300 0.026 0.000 1.090 172 M CB -0.540 32.086 32.600 0.043 0.000 1.294 172 M HN 0.125 nan 8.290 nan 0.000 0.415 173 L N 0.309 121.553 121.223 0.036 0.000 2.103 173 L HA -0.272 4.072 4.340 0.006 0.000 0.215 173 L C 2.256 179.147 176.870 0.034 0.000 1.080 173 L CA 1.987 56.855 54.840 0.046 0.000 0.764 173 L CB -1.682 40.400 42.059 0.039 0.000 0.890 173 L HN 0.439 nan 8.230 nan 0.000 0.435 174 K N -0.452 119.940 120.400 -0.014 0.000 2.280 174 K HA -0.152 4.172 4.320 0.006 0.000 0.202 174 K C 1.292 177.927 176.600 0.058 0.000 1.047 174 K CA 1.198 57.475 56.287 -0.015 0.000 0.942 174 K CB 0.156 32.583 32.500 -0.121 0.000 0.739 174 K HN 0.357 nan 8.250 nan 0.000 0.457 175 D N -0.289 120.140 120.400 0.049 0.000 2.366 175 D HA 0.054 4.698 4.640 0.006 0.000 0.205 175 D C 1.592 177.948 176.300 0.093 0.000 1.022 175 D CA 0.497 54.530 54.000 0.055 0.000 0.868 175 D CB 0.435 41.260 40.800 0.041 0.000 0.953 175 D HN 0.284 nan 8.370 nan 0.000 0.514 176 I N -0.072 120.569 120.570 0.120 0.000 2.927 176 I HA -0.074 4.100 4.170 0.006 0.000 0.268 176 I C 1.809 178.051 176.117 0.208 0.000 1.153 176 I CA 0.459 61.874 61.300 0.192 0.000 1.459 176 I CB 0.298 38.413 38.000 0.192 0.000 1.149 176 I HN -0.041 nan 8.210 nan 0.000 0.443 177 C N -0.359 119.017 119.300 0.126 0.000 2.673 177 C HA 0.104 4.568 4.460 0.006 0.000 0.264 177 C C 0.514 175.508 174.990 0.006 0.000 1.304 177 C CA -0.143 58.913 59.018 0.063 0.000 1.727 177 C CB -1.112 26.661 27.740 0.055 0.000 1.932 177 C HN 0.376 nan 8.230 nan 0.000 0.563 178 Y N 1.186 121.392 120.300 -0.158 0.000 2.406 178 Y HA 0.539 5.093 4.550 0.007 0.000 0.340 178 Y C -1.309 174.437 175.900 -0.256 0.000 0.975 178 Y CA -1.362 56.518 58.100 -0.366 0.000 1.056 178 Y CB 0.787 39.053 38.460 -0.324 0.000 1.210 178 Y HN 0.027 nan 8.280 nan 0.000 0.448 179 D N 4.805 124.543 120.400 -1.103 0.000 2.461 179 D HA 0.160 4.804 4.640 0.006 0.000 0.240 179 D C 0.583 176.208 176.300 -1.125 0.000 1.094 179 D CA -0.145 53.395 54.000 -0.766 0.000 0.868 179 D CB 1.182 41.766 40.800 -0.359 0.000 1.062 179 D HN 0.867 nan 8.370 nan 0.000 0.530 180 E N 2.940 122.605 120.200 -0.893 0.000 2.007 180 E HA -0.200 4.154 4.350 0.006 0.000 0.194 180 E C 1.161 177.584 176.600 -0.296 0.000 0.999 180 E CA 1.111 57.184 56.400 -0.545 0.000 0.811 180 E CB 0.172 29.793 29.700 -0.133 0.000 0.762 180 E HN 0.544 nan 8.360 nan 0.000 0.450 181 E N 0.156 120.237 120.200 -0.197 0.000 2.217 181 E HA -0.277 4.077 4.350 0.006 0.000 0.219 181 E C 1.423 177.950 176.600 -0.122 0.000 1.070 181 E CA 2.030 58.357 56.400 -0.121 0.000 0.889 181 E CB -0.159 29.485 29.700 -0.093 0.000 0.768 181 E HN 0.369 nan 8.360 nan 0.000 0.465 182 K N -0.514 119.781 120.400 -0.175 0.000 2.564 182 K HA 0.181 4.505 4.320 0.006 0.000 0.205 182 K C 0.271 176.764 176.600 -0.179 0.000 1.053 182 K CA -0.087 56.118 56.287 -0.137 0.000 1.072 182 K CB 0.391 32.834 32.500 -0.094 0.000 0.822 182 K HN 0.066 nan 8.250 nan 0.000 0.497 183 N N 1.572 120.104 118.700 -0.280 0.000 1.298 183 N HA -0.214 4.530 4.740 0.006 0.000 0.150 183 N C -1.386 173.848 175.510 -0.461 0.000 0.831 183 N CA 1.508 54.402 53.050 -0.260 0.000 0.997 183 N CB -0.836 37.637 38.487 -0.024 0.000 1.257 183 N HN 0.218 nan 8.380 nan 0.000 0.511 184 K N 0.176 120.423 120.400 -0.255 0.000 7.454 184 K HA -0.191 4.133 4.320 0.006 0.000 0.649 184 K C -1.649 174.521 176.600 -0.716 0.000 2.590 184 K CA 1.242 57.299 56.287 -0.383 0.000 1.946 184 K CB -1.257 30.982 32.500 -0.436 0.000 2.011 184 K HN 0.505 nan 8.250 nan 0.000 0.289 185 Y N 1.478 121.424 120.300 -0.591 0.000 2.485 185 Y HA 0.575 5.129 4.550 0.007 0.000 0.345 185 Y C 0.202 175.612 175.900 -0.817 0.000 0.998 185 Y CA -0.818 56.945 58.100 -0.562 0.000 1.059 185 Y CB 1.573 39.904 38.460 -0.214 0.000 1.234 185 Y HN 0.396 nan 8.280 nan 0.000 0.461 186 Y N -0.664 119.466 120.300 -0.284 0.000 2.602 186 Y HA 0.604 5.158 4.550 0.007 0.000 0.342 186 Y C -0.138 175.494 175.900 -0.446 0.000 1.029 186 Y CA -1.593 56.116 58.100 -0.651 0.000 1.080 186 Y CB 1.845 39.304 38.460 -1.669 0.000 1.284 186 Y HN 0.380 nan 8.280 nan 0.000 0.485 187 S N 0.432 115.969 115.700 -0.271 0.000 2.608 187 S HA 0.913 5.387 4.470 0.006 0.000 0.291 187 S C -0.739 173.715 174.600 -0.243 0.000 1.146 187 S CA -0.569 57.374 58.200 -0.427 0.000 1.043 187 S CB 1.341 64.122 63.200 -0.699 0.000 1.037 187 S HN 0.770 nan 8.310 nan 0.000 0.520 188 A N 1.580 124.199 122.820 -0.336 0.000 2.556 188 A HA 0.849 5.173 4.320 0.006 0.000 0.294 188 A C -1.866 175.591 177.584 -0.211 0.000 1.091 188 A CA -0.609 51.358 52.037 -0.117 0.000 0.704 188 A CB 0.884 19.922 19.000 0.062 0.000 1.300 188 A HN 0.609 nan 8.150 nan 0.000 0.406 189 F N 1.012 121.086 119.950 0.207 0.000 2.460 189 F HA 0.497 5.027 4.527 0.006 0.000 0.341 189 F C 0.163 176.100 175.800 0.228 0.000 1.130 189 F CA -0.545 57.606 58.000 0.253 0.000 0.962 189 F CB 2.061 41.212 39.000 0.250 0.000 1.171 189 F HN 0.327 nan 8.300 nan 0.000 0.436 190 V N 4.431 124.615 119.914 0.451 0.000 2.686 190 V HA 0.233 4.357 4.120 0.006 0.000 0.295 190 V C -0.066 176.205 176.094 0.295 0.000 1.057 190 V CA -0.798 61.699 62.300 0.329 0.000 1.012 190 V CB 1.409 33.415 31.823 0.305 0.000 1.006 190 V HN 0.327 nan 8.190 nan 0.000 0.477 191 L N 4.480 125.818 121.223 0.193 0.000 2.385 191 L HA 0.203 4.547 4.340 0.006 0.000 0.281 191 L C 0.747 177.678 176.870 0.101 0.000 1.106 191 L CA 0.802 55.728 54.840 0.144 0.000 0.856 191 L CB 0.702 42.827 42.059 0.110 0.000 1.186 191 L HN 0.482 nan 8.230 nan 0.000 0.453 192 V N 2.153 122.116 119.914 0.082 0.000 2.602 192 V HA 0.195 4.319 4.120 0.006 0.000 0.235 192 V C 0.509 176.628 176.094 0.042 0.000 1.087 192 V CA 0.507 62.822 62.300 0.025 0.000 1.117 192 V CB 0.178 31.963 31.823 -0.064 0.000 0.820 192 V HN 0.703 nan 8.190 nan 0.000 0.490 193 K N 1.440 121.834 120.400 -0.011 0.000 2.613 193 K HA 0.406 4.729 4.320 0.006 0.000 0.248 193 K C -0.361 176.215 176.600 -0.041 0.000 0.959 193 K CA -0.126 56.112 56.287 -0.082 0.000 0.855 193 K CB 1.293 33.646 32.500 -0.244 0.000 1.143 193 K HN 0.486 nan 8.250 nan 0.000 0.437 194 T N -0.413 114.130 114.554 -0.018 0.000 2.874 194 T HA 0.186 4.540 4.350 0.006 0.000 0.281 194 T C 0.995 175.678 174.700 -0.030 0.000 0.994 194 T CA -0.279 61.816 62.100 -0.007 0.000 1.015 194 T CB 1.160 70.038 68.868 0.018 0.000 1.028 194 T HN 0.576 nan 8.240 nan 0.000 0.523 195 T N -1.343 113.197 114.554 -0.022 0.000 3.317 195 T HA 0.132 4.486 4.350 0.006 0.000 0.250 195 T C 0.293 174.979 174.700 -0.023 0.000 1.106 195 T CA -0.617 61.462 62.100 -0.034 0.000 0.986 195 T CB -1.427 67.425 68.868 -0.027 0.000 1.010 195 T HN 0.844 nan 8.240 nan 0.000 0.560 196 N N 0.683 119.373 118.700 -0.017 0.000 2.456 196 N HA 0.438 5.182 4.740 0.006 0.000 0.296 196 N C -1.712 173.783 175.510 -0.026 0.000 1.102 196 N CA -2.308 50.734 53.050 -0.013 0.000 0.924 196 N CB 1.505 39.990 38.487 -0.003 0.000 1.186 196 N HN -0.193 nan 8.380 nan 0.000 0.492 197 P HA -0.261 nan 4.420 nan 0.000 0.216 197 P C 0.257 177.532 177.300 -0.042 0.000 1.157 197 P CA 1.657 64.740 63.100 -0.029 0.000 0.880 197 P CB 0.004 31.692 31.700 -0.020 0.000 0.791 198 D N -0.662 119.710 120.400 -0.047 0.000 2.328 198 D HA -0.017 4.627 4.640 0.006 0.000 0.226 198 D C 1.491 177.740 176.300 -0.086 0.000 1.066 198 D CA 0.112 54.068 54.000 -0.073 0.000 0.861 198 D CB -0.342 40.412 40.800 -0.077 0.000 0.912 198 D HN 0.064 nan 8.370 nan 0.000 0.521 199 S N 0.721 116.387 115.700 -0.057 0.000 2.093 199 S HA -0.311 4.163 4.470 0.006 0.000 0.478 199 S C 1.007 175.578 174.600 -0.048 0.000 0.965 199 S CA 2.378 60.553 58.200 -0.043 0.000 2.887 199 S CB -0.706 62.466 63.200 -0.047 0.000 2.067 199 S HN 0.642 nan 8.310 nan 0.000 0.521 200 A N 0.693 123.479 122.820 -0.057 0.000 2.654 200 A HA 0.585 4.909 4.320 0.006 0.000 0.345 200 A C 0.646 178.168 177.584 -0.104 0.000 1.368 200 A CA -0.375 51.637 52.037 -0.042 0.000 0.895 200 A CB -0.150 18.861 19.000 0.018 0.000 1.143 200 A HN 0.721 nan 8.150 nan 0.000 0.490 201 I N -2.629 117.764 120.570 -0.294 0.000 3.875 201 I HA 0.351 4.525 4.170 0.006 0.000 0.329 201 I C 0.141 176.044 176.117 -0.357 0.000 1.295 201 I CA 0.305 61.393 61.300 -0.353 0.000 1.129 201 I CB -0.121 37.577 38.000 -0.503 0.000 1.008 201 I HN 0.351 nan 8.210 nan 0.000 0.413 202 F N 1.134 121.071 119.950 -0.022 0.000 2.495 202 F HA 0.229 4.760 4.527 0.006 0.000 0.272 202 F C 2.247 178.051 175.800 0.008 0.000 0.919 202 F CA 0.115 58.097 58.000 -0.030 0.000 1.178 202 F CB -0.540 38.406 39.000 -0.090 0.000 1.030 202 F HN -0.058 nan 8.300 nan 0.000 0.777 203 Q N 0.545 120.475 119.800 0.217 0.000 2.488 203 Q HA -0.018 4.326 4.340 0.006 0.000 0.211 203 Q C 1.071 177.209 176.000 0.230 0.000 0.967 203 Q CA 0.997 56.921 55.803 0.201 0.000 0.926 203 Q CB 0.121 28.954 28.738 0.159 0.000 0.992 203 Q HN 0.441 nan 8.270 nan 0.000 0.506 204 K N -1.053 119.433 120.400 0.143 0.000 2.606 204 K HA 0.130 4.454 4.320 0.006 0.000 0.199 204 K C 1.201 177.839 176.600 0.063 0.000 1.403 204 K CA 0.111 56.471 56.287 0.122 0.000 1.011 204 K CB 0.163 32.711 32.500 0.079 0.000 1.623 204 K HN -0.079 nan 8.250 nan 0.000 0.512 205 N N 0.908 119.627 118.700 0.031 0.000 2.443 205 N HA -0.064 4.680 4.740 0.006 0.000 0.184 205 N C -0.100 175.437 175.510 0.045 0.000 1.037 205 N CA 0.793 53.852 53.050 0.015 0.000 0.896 205 N CB 0.011 38.481 38.487 -0.027 0.000 0.959 205 N HN -0.016 nan 8.380 nan 0.000 0.442 206 L N -0.156 121.116 121.223 0.082 0.000 2.360 206 L HA 0.504 4.847 4.340 0.006 0.000 0.271 206 L C 0.298 177.198 176.870 0.050 0.000 1.057 206 L CA -0.454 54.441 54.840 0.091 0.000 0.803 206 L CB 1.300 43.449 42.059 0.150 0.000 1.207 206 L HN 0.108 nan 8.230 nan 0.000 0.445 207 S N 1.760 117.480 115.700 0.033 0.000 2.611 207 S HA 0.608 5.082 4.470 0.006 0.000 0.270 207 S C -1.670 172.930 174.600 0.001 0.000 1.131 207 S CA -0.855 57.345 58.200 -0.001 0.000 0.826 207 S CB 1.090 64.278 63.200 -0.019 0.000 1.095 207 S HN 0.438 nan 8.310 nan 0.000 0.461 208 L N 1.721 122.935 121.223 -0.014 0.000 2.377 208 L HA 0.667 5.011 4.340 0.006 0.000 0.270 208 L C -0.719 176.144 176.870 -0.013 0.000 0.991 208 L CA 0.457 55.293 54.840 -0.006 0.000 0.851 208 L CB 0.259 42.316 42.059 -0.003 0.000 1.218 208 L HN 0.828 nan 8.230 nan 0.000 0.420 209 D N 3.244 123.640 120.400 -0.007 0.000 2.907 209 D HA -0.230 4.414 4.640 0.006 0.000 0.226 209 D C 0.243 176.533 176.300 -0.017 0.000 1.141 209 D CA 1.228 55.223 54.000 -0.008 0.000 0.779 209 D CB -1.072 39.726 40.800 -0.003 0.000 1.095 209 D HN 0.837 nan 8.370 nan 0.000 0.430 210 N N -1.026 117.660 118.700 -0.023 0.000 2.829 210 N HA -0.204 4.540 4.740 0.006 0.000 0.250 210 N C -0.549 174.923 175.510 -0.063 0.000 1.090 210 N CA 1.277 54.306 53.050 -0.034 0.000 0.781 210 N CB -0.536 37.936 38.487 -0.025 0.000 1.124 210 N HN 0.490 nan 8.380 nan 0.000 0.559 211 K N 1.130 121.483 120.400 -0.077 0.000 2.339 211 K HA 0.255 4.579 4.320 0.006 0.000 0.264 211 K C -0.074 176.427 176.600 -0.166 0.000 0.986 211 K CA -0.456 55.751 56.287 -0.132 0.000 0.866 211 K CB 0.906 33.348 32.500 -0.097 0.000 1.103 211 K HN 0.180 nan 8.250 nan 0.000 0.441 212 Q N 0.794 120.446 119.800 -0.246 0.000 2.469 212 Q HA -0.090 4.254 4.340 0.006 0.000 0.279 212 Q C 1.215 177.058 176.000 -0.261 0.000 1.097 212 Q CA 0.283 55.946 55.803 -0.234 0.000 0.951 212 Q CB 0.486 29.083 28.738 -0.235 0.000 1.297 212 Q HN 0.784 nan 8.270 nan 0.000 0.465 213 A N 1.857 124.621 122.820 -0.092 0.000 1.940 213 A HA -0.228 4.096 4.320 0.006 0.000 0.219 213 A C 1.655 179.213 177.584 -0.043 0.000 1.176 213 A CA 1.878 53.900 52.037 -0.024 0.000 0.631 213 A CB -0.816 18.233 19.000 0.082 0.000 0.814 213 A HN 0.867 nan 8.150 nan 0.000 0.446 214 Y N -1.889 118.402 120.300 -0.014 0.000 2.632 214 Y HA 0.243 4.797 4.550 0.007 0.000 0.301 214 Y C 1.385 177.246 175.900 -0.064 0.000 1.172 214 Y CA 0.716 58.789 58.100 -0.045 0.000 1.328 214 Y CB -0.409 38.025 38.460 -0.043 0.000 1.016 214 Y HN -0.010 nan 8.280 nan 0.000 0.529 215 V N -0.321 119.217 119.914 -0.626 0.000 2.922 215 V HA -0.069 4.055 4.120 0.006 0.000 0.242 215 V C 2.042 178.077 176.094 -0.098 0.000 1.094 215 V CA 0.675 62.763 62.300 -0.353 0.000 1.106 215 V CB -0.127 31.424 31.823 -0.454 0.000 0.799 215 V HN 0.309 nan 8.190 nan 0.000 0.474 216 I N -0.120 120.382 120.570 -0.114 0.000 2.179 216 I HA -0.265 3.909 4.170 0.006 0.000 0.242 216 I C 2.393 178.496 176.117 -0.022 0.000 1.088 216 I CA 1.994 63.276 61.300 -0.030 0.000 1.357 216 I CB -0.429 37.557 38.000 -0.025 0.000 1.051 216 I HN 0.256 nan 8.210 nan 0.000 0.409 217 M N -0.005 119.568 119.600 -0.045 0.000 2.117 217 M HA -0.210 4.273 4.480 0.006 0.000 0.262 217 M C 2.295 178.515 176.300 -0.133 0.000 1.065 217 M CA 2.133 57.408 55.300 -0.042 0.000 1.114 217 M CB -0.127 32.468 32.600 -0.007 0.000 1.361 217 M HN 0.241 nan 8.290 nan 0.000 0.408 218 A N -0.438 122.208 122.820 -0.290 0.000 1.902 218 A HA -0.230 4.094 4.320 0.006 0.000 0.217 218 A C 1.950 179.316 177.584 -0.364 0.000 1.181 218 A CA 1.924 53.516 52.037 -0.742 0.000 0.623 218 A CB -0.837 17.599 19.000 -0.940 0.000 0.818 218 A HN 0.617 nan 8.150 nan 0.000 0.443 219 Q N -0.233 119.515 119.800 -0.088 0.000 2.046 219 Q HA -0.138 4.206 4.340 0.006 0.000 0.200 219 Q C 1.951 178.021 176.000 0.117 0.000 0.975 219 Q CA 1.837 57.727 55.803 0.145 0.000 0.836 219 Q CB -0.267 28.638 28.738 0.278 0.000 0.896 219 Q HN 0.593 nan 8.270 nan 0.000 0.428 220 E N -0.011 120.230 120.200 0.068 0.000 2.058 220 E HA -0.185 4.169 4.350 0.006 0.000 0.194 220 E C 1.839 178.490 176.600 0.086 0.000 0.997 220 E CA 1.290 57.731 56.400 0.068 0.000 0.801 220 E CB -0.466 29.257 29.700 0.038 0.000 0.746 220 E HN 0.462 nan 8.360 nan 0.000 0.450 221 A N 0.889 123.770 122.820 0.101 0.000 1.908 221 A HA -0.182 4.142 4.320 0.006 0.000 0.218 221 A C 2.215 179.906 177.584 0.179 0.000 1.181 221 A CA 1.209 53.343 52.037 0.163 0.000 0.627 221 A CB -0.485 18.680 19.000 0.275 0.000 0.818 221 A HN 0.169 nan 8.150 nan 0.000 0.445 222 L N 0.306 121.648 121.223 0.198 0.000 2.093 222 L HA -0.102 4.242 4.340 0.006 0.000 0.208 222 L C 1.861 178.815 176.870 0.141 0.000 1.085 222 L CA 1.862 56.799 54.840 0.162 0.000 0.755 222 L CB -1.195 40.967 42.059 0.171 0.000 0.904 222 L HN 0.493 nan 8.230 nan 0.000 0.435 223 N N -1.425 117.360 118.700 0.141 0.000 2.520 223 N HA -0.203 4.541 4.740 0.006 0.000 0.185 223 N C 1.589 177.171 175.510 0.120 0.000 1.068 223 N CA 0.594 53.722 53.050 0.130 0.000 0.911 223 N CB -0.062 38.498 38.487 0.122 0.000 0.961 223 N HN 0.232 nan 8.380 nan 0.000 0.446 224 M N 0.572 120.230 119.600 0.097 0.000 2.435 224 M HA 0.056 4.540 4.480 0.006 0.000 0.265 224 M C 1.813 178.157 176.300 0.074 0.000 1.104 224 M CA 1.040 56.374 55.300 0.057 0.000 1.140 224 M CB -0.039 32.574 32.600 0.022 0.000 1.372 224 M HN 0.020 nan 8.290 nan 0.000 0.456 225 S N -1.672 114.084 115.700 0.093 0.000 2.527 225 S HA 0.012 4.486 4.470 0.006 0.000 0.222 225 S C 1.947 176.604 174.600 0.096 0.000 0.985 225 S CA 0.841 59.095 58.200 0.090 0.000 0.921 225 S CB -0.690 62.564 63.200 0.091 0.000 0.772 225 S HN 0.519 nan 8.310 nan 0.000 0.529 226 S N 0.238 116.007 115.700 0.115 0.000 2.362 226 S HA 0.090 4.564 4.470 0.006 0.000 0.221 226 S C 0.548 175.229 174.600 0.135 0.000 1.032 226 S CA -0.234 58.028 58.200 0.103 0.000 0.973 226 S CB -0.481 62.783 63.200 0.106 0.000 0.849 226 S HN 0.734 nan 8.310 nan 0.000 0.465 227 Y N 1.459 121.764 120.300 0.009 0.000 2.336 227 Y HA 0.359 4.913 4.550 0.007 0.000 0.331 227 Y C 0.780 176.670 175.900 -0.017 0.000 1.211 227 Y CA -0.380 57.715 58.100 -0.008 0.000 1.346 227 Y CB 0.391 38.853 38.460 0.003 0.000 1.271 227 Y HN 0.314 nan 8.280 nan 0.000 0.538 228 L N 1.668 123.206 121.223 0.525 0.000 4.610 228 L HA -0.407 3.937 4.340 0.006 0.000 0.397 228 L C 0.541 177.474 176.870 0.105 0.000 0.806 228 L CA 0.740 55.725 54.840 0.241 0.000 2.169 228 L CB -1.512 40.641 42.059 0.157 0.000 1.402 228 L HN 0.899 nan 8.230 nan 0.000 0.603 229 N N 0.689 119.409 118.700 0.033 0.000 2.678 229 N HA -0.209 4.535 4.740 0.006 0.000 0.268 229 N C 0.779 176.167 175.510 -0.203 0.000 1.010 229 N CA 1.212 54.214 53.050 -0.080 0.000 0.784 229 N CB -0.518 37.892 38.487 -0.127 0.000 0.905 229 N HN 0.534 nan 8.380 nan 0.000 0.552 230 L N 0.348 121.512 121.223 -0.098 0.000 1.961 230 L HA -0.210 4.134 4.340 0.006 0.000 0.210 230 L C 2.181 178.979 176.870 -0.120 0.000 1.072 230 L CA 1.564 56.328 54.840 -0.126 0.000 0.749 230 L CB -0.495 41.561 42.059 -0.005 0.000 0.889 230 L HN 0.331 nan 8.230 nan 0.000 0.432 231 E N 0.060 120.250 120.200 -0.018 0.000 2.332 231 E HA -0.299 4.055 4.350 0.006 0.000 0.243 231 E C 1.630 178.214 176.600 -0.027 0.000 1.088 231 E CA 2.243 58.657 56.400 0.022 0.000 1.048 231 E CB -0.315 29.404 29.700 0.032 0.000 0.911 231 E HN 0.563 nan 8.360 nan 0.000 0.487 232 Q N -1.007 118.741 119.800 -0.086 0.000 2.750 232 Q HA 0.015 4.359 4.340 0.006 0.000 0.447 232 Q C 0.900 176.804 176.000 -0.160 0.000 1.111 232 Q CA 0.551 56.294 55.803 -0.101 0.000 0.546 232 Q CB -0.553 28.116 28.738 -0.115 0.000 4.874 232 Q HN 0.327 nan 8.270 nan 0.000 0.322 233 N N 0.533 119.098 118.700 -0.224 0.000 2.634 233 N HA -0.347 4.397 4.740 0.006 0.000 0.239 233 N C -0.833 174.599 175.510 -0.131 0.000 1.164 233 N CA 1.230 54.119 53.050 -0.269 0.000 0.915 233 N CB -0.807 37.273 38.487 -0.679 0.000 1.189 233 N HN 0.696 nan 8.380 nan 0.000 0.594 234 N N -1.797 116.856 118.700 -0.079 0.000 2.829 234 N HA -0.171 4.573 4.740 0.006 0.000 0.250 234 N C -1.140 174.382 175.510 0.020 0.000 1.090 234 N CA 0.807 53.853 53.050 -0.005 0.000 0.781 234 N CB -0.305 38.193 38.487 0.018 0.000 1.124 234 N HN 0.387 nan 8.380 nan 0.000 0.559 235 E N -0.135 120.046 120.200 -0.032 0.000 2.370 235 E HA 0.797 5.151 4.350 0.006 0.000 0.259 235 E C -0.267 176.298 176.600 -0.057 0.000 0.947 235 E CA -0.440 55.903 56.400 -0.096 0.000 0.809 235 E CB 1.501 31.124 29.700 -0.129 0.000 1.300 235 E HN 0.195 nan 8.360 nan 0.000 0.419 236 F N -2.166 117.689 119.950 -0.159 0.000 2.858 236 F HA 0.611 5.141 4.527 0.007 0.000 0.319 236 F C -1.557 174.130 175.800 -0.188 0.000 1.166 236 F CA -1.103 56.782 58.000 -0.190 0.000 0.899 236 F CB 0.990 39.779 39.000 -0.351 0.000 1.332 236 F HN 0.245 nan 8.300 nan 0.000 0.461 237 I N 1.424 122.127 120.570 0.221 0.000 2.447 237 I HA 0.667 4.841 4.170 0.006 0.000 0.287 237 I C 0.052 176.268 176.117 0.166 0.000 1.023 237 I CA -0.580 60.787 61.300 0.112 0.000 1.083 237 I CB 1.595 39.649 38.000 0.091 0.000 1.245 237 I HN 0.980 nan 8.210 nan 0.000 0.434 238 G N 4.972 113.854 108.800 0.136 0.000 3.016 238 G HA2 0.747 4.711 3.960 0.006 0.000 0.270 238 G HA3 0.747 4.711 3.960 0.006 0.000 0.270 238 G C -1.302 173.764 174.900 0.277 0.000 1.352 238 G CA -0.330 44.783 45.100 0.021 0.000 1.060 238 G HN 0.260 nan 8.290 nan 0.000 0.538 239 F N -1.239 118.962 119.950 0.418 0.000 2.556 239 F HA 0.595 5.125 4.527 0.006 0.000 0.327 239 F C 0.033 176.004 175.800 0.284 0.000 1.059 239 F CA -1.725 56.457 58.000 0.304 0.000 0.953 239 F CB 2.100 41.203 39.000 0.171 0.000 1.227 239 F HN 0.128 nan 8.300 nan 0.000 0.478 240 V N 3.124 123.277 119.914 0.398 0.000 2.294 240 V HA 0.439 4.563 4.120 0.006 0.000 0.272 240 V C -0.643 175.535 176.094 0.140 0.000 1.027 240 V CA -0.589 61.827 62.300 0.193 0.000 0.823 240 V CB 0.960 32.873 31.823 0.150 0.000 1.030 240 V HN 0.510 nan 8.190 nan 0.000 0.457 241 V N 4.177 124.158 119.914 0.112 0.000 2.376 241 V HA 0.572 4.696 4.120 0.006 0.000 0.287 241 V C 1.000 177.094 176.094 -0.000 0.000 1.015 241 V CA -0.595 61.739 62.300 0.057 0.000 0.834 241 V CB 1.489 33.375 31.823 0.105 0.000 1.001 241 V HN 0.852 nan 8.190 nan 0.000 0.428 242 G N 3.142 111.917 108.800 -0.042 0.000 2.568 242 G HA2 0.281 4.245 3.960 0.006 0.000 0.231 242 G HA3 0.281 4.245 3.960 0.006 0.000 0.231 242 G C 1.119 175.948 174.900 -0.118 0.000 1.261 242 G CA 0.308 45.363 45.100 -0.074 0.000 0.855 242 G HN 1.073 nan 8.290 nan 0.000 0.576 243 A N 1.827 124.574 122.820 -0.120 0.000 1.930 243 A HA -0.124 4.200 4.320 0.006 0.000 0.217 243 A C 2.289 179.633 177.584 -0.400 0.000 1.175 243 A CA 1.749 53.693 52.037 -0.155 0.000 0.627 243 A CB -0.372 18.583 19.000 -0.075 0.000 0.815 243 A HN 0.815 nan 8.150 nan 0.000 0.443 244 N N 0.104 118.567 118.700 -0.394 0.000 2.244 244 N HA -0.055 4.689 4.740 0.006 0.000 0.183 244 N C 0.474 175.534 175.510 -0.751 0.000 1.016 244 N CA 1.084 53.762 53.050 -0.620 0.000 0.866 244 N CB -0.590 37.737 38.487 -0.267 0.000 0.980 244 N HN 0.187 nan 8.380 nan 0.000 0.430 245 S N 1.626 117.075 115.700 -0.417 0.000 4.027 245 S HA 0.079 4.553 4.470 0.006 0.000 0.188 245 S C 0.288 174.767 174.600 -0.201 0.000 1.230 245 S CA -0.494 57.545 58.200 -0.270 0.000 0.920 245 S CB -0.752 62.326 63.200 -0.203 0.000 1.577 245 S HN 0.245 nan 8.310 nan 0.000 0.445 246 Y N 2.030 122.328 120.300 -0.003 0.000 2.070 246 Y HA -0.250 4.304 4.550 0.007 0.000 0.280 246 Y C 2.135 178.052 175.900 0.028 0.000 1.148 246 Y CA 1.525 59.634 58.100 0.015 0.000 1.125 246 Y CB -1.014 37.454 38.460 0.015 0.000 0.975 246 Y HN 0.496 nan 8.280 nan 0.000 0.492 247 D N 0.293 120.807 120.400 0.190 0.000 2.156 247 D HA -0.259 4.385 4.640 0.006 0.000 0.190 247 D C 1.712 178.087 176.300 0.126 0.000 0.998 247 D CA 1.968 56.046 54.000 0.130 0.000 0.842 247 D CB -0.957 39.892 40.800 0.082 0.000 0.974 247 D HN 0.535 nan 8.370 nan 0.000 0.447 248 E N 0.327 120.550 120.200 0.040 0.000 2.085 248 E HA -0.275 4.079 4.350 0.006 0.000 0.194 248 E C 2.191 178.893 176.600 0.171 0.000 0.994 248 E CA 1.180 57.600 56.400 0.034 0.000 0.801 248 E CB -0.616 28.870 29.700 -0.357 0.000 0.743 248 E HN 0.353 nan 8.360 nan 0.000 0.453 249 M N 2.239 121.904 119.600 0.109 0.000 2.088 249 M HA -0.216 4.268 4.480 0.006 0.000 0.256 249 M C 0.746 177.179 176.300 0.222 0.000 1.071 249 M CA 1.707 57.099 55.300 0.153 0.000 1.097 249 M CB -0.584 32.084 32.600 0.112 0.000 1.315 249 M HN 0.023 nan 8.290 nan 0.000 0.406 250 N N -0.442 118.385 118.700 0.212 0.000 2.402 250 N HA 0.155 4.899 4.740 0.006 0.000 0.259 250 N C -0.402 175.306 175.510 0.330 0.000 1.167 250 N CA 0.375 53.556 53.050 0.218 0.000 0.949 250 N CB 0.168 38.758 38.487 0.171 0.000 1.212 250 N HN 0.554 nan 8.380 nan 0.000 0.493 251 Y N 3.328 123.773 120.300 0.242 0.000 2.769 251 Y HA -0.106 4.448 4.550 0.006 0.000 0.326 251 Y C 0.270 176.413 175.900 0.405 0.000 0.874 251 Y CA -0.036 58.242 58.100 0.296 0.000 0.966 251 Y CB -1.051 37.535 38.460 0.210 0.000 1.317 251 Y HN 0.323 nan 8.280 nan 0.000 0.522 252 I N 2.019 122.823 120.570 0.389 0.000 2.202 252 I HA -0.100 4.074 4.170 0.006 0.000 0.242 252 I C 2.448 178.804 176.117 0.397 0.000 1.091 252 I CA 1.968 63.619 61.300 0.583 0.000 1.368 252 I CB -0.557 37.837 38.000 0.658 0.000 1.058 252 I HN 0.303 nan 8.210 nan 0.000 0.410 253 R N 0.202 120.856 120.500 0.257 0.000 2.152 253 R HA -0.110 4.234 4.340 0.006 0.000 0.232 253 R C 1.989 178.323 176.300 0.056 0.000 1.117 253 R CA 1.947 58.135 56.100 0.147 0.000 0.981 253 R CB -0.956 29.413 30.300 0.116 0.000 0.870 253 R HN 0.308 nan 8.270 nan 0.000 0.451 254 T N -0.831 113.735 114.554 0.020 0.000 2.939 254 T HA 0.032 4.386 4.350 0.006 0.000 0.254 254 T C 0.917 175.371 174.700 -0.411 0.000 1.041 254 T CA 0.997 63.004 62.100 -0.156 0.000 1.142 254 T CB -0.216 68.573 68.868 -0.132 0.000 0.874 254 T HN 0.164 nan 8.240 nan 0.000 0.452 255 Y N -0.062 119.939 120.300 -0.499 0.000 2.475 255 Y HA 0.281 4.834 4.550 0.006 0.000 0.289 255 Y C 0.377 175.799 175.900 -0.797 0.000 1.121 255 Y CA -0.082 57.560 58.100 -0.763 0.000 1.257 255 Y CB 0.061 37.800 38.460 -1.200 0.000 1.026 255 Y HN 0.152 nan 8.280 nan 0.000 0.555 256 F N 0.316 120.309 119.950 0.072 0.000 2.564 256 F HA 0.360 4.891 4.527 0.007 0.000 0.329 256 F C -1.779 174.017 175.800 -0.006 0.000 1.458 256 F CA -2.819 55.226 58.000 0.075 0.000 1.117 256 F CB 0.434 39.563 39.000 0.215 0.000 1.383 256 F HN -0.167 nan 8.300 nan 0.000 0.571 257 P HA -0.212 nan 4.420 nan 0.000 0.217 257 P C 0.475 177.728 177.300 -0.077 0.000 1.148 257 P CA 1.574 64.656 63.100 -0.030 0.000 0.834 257 P CB 0.425 32.077 31.700 -0.080 0.000 0.783 258 N N -0.487 118.161 118.700 -0.088 0.000 2.279 258 N HA 0.064 4.808 4.740 0.006 0.000 0.226 258 N C 0.525 175.852 175.510 -0.305 0.000 1.126 258 N CA -0.100 52.835 53.050 -0.190 0.000 0.846 258 N CB -0.268 38.134 38.487 -0.142 0.000 1.050 258 N HN 0.328 nan 8.380 nan 0.000 0.502 259 C N -0.152 119.008 119.300 -0.232 0.000 2.520 259 C HA 0.478 4.942 4.460 0.006 0.000 0.376 259 C C 0.350 175.046 174.990 -0.491 0.000 1.268 259 C CA -1.067 57.761 59.018 -0.317 0.000 2.414 259 C CB -0.665 26.943 27.740 -0.219 0.000 2.521 259 C HN 0.237 nan 8.230 nan 0.000 0.618 260 Y N 1.703 121.744 120.300 -0.433 0.000 2.313 260 Y HA 0.678 5.232 4.550 0.007 0.000 0.332 260 Y C 0.659 176.512 175.900 -0.080 0.000 1.071 260 Y CA -0.207 57.653 58.100 -0.400 0.000 1.169 260 Y CB 0.710 38.576 38.460 -0.991 0.000 1.192 260 Y HN 0.545 nan 8.280 nan 0.000 0.487 261 I N 4.511 125.175 120.570 0.158 0.000 2.608 261 I HA 0.320 4.494 4.170 0.006 0.000 0.295 261 I C -1.393 174.808 176.117 0.140 0.000 1.049 261 I CA -1.104 60.314 61.300 0.198 0.000 1.063 261 I CB 2.204 40.277 38.000 0.122 0.000 1.248 261 I HN 0.335 nan 8.210 nan 0.000 0.424 262 L N 5.326 126.561 121.223 0.021 0.000 2.345 262 L HA 0.541 4.885 4.340 0.006 0.000 0.274 262 L C -0.771 176.046 176.870 -0.089 0.000 0.999 262 L CA 0.197 54.902 54.840 -0.226 0.000 0.849 262 L CB 1.534 43.103 42.059 -0.817 0.000 1.220 262 L HN 0.527 nan 8.230 nan 0.000 0.422 263 S N 7.354 123.024 115.700 -0.050 0.000 2.640 263 S HA 0.813 5.287 4.470 0.006 0.000 0.320 263 S C -2.783 171.795 174.600 -0.037 0.000 1.097 263 S CA -1.097 57.089 58.200 -0.024 0.000 1.092 263 S CB 1.110 64.312 63.200 0.003 0.000 0.988 263 S HN 0.608 nan 8.310 nan 0.000 0.470 264 P HA 0.683 nan 4.420 nan 0.000 0.288 264 P C 0.424 177.704 177.300 -0.033 0.000 1.300 264 P CA -0.234 62.845 63.100 -0.035 0.000 0.910 264 P CB 1.749 33.434 31.700 -0.024 0.000 1.256 265 G N -0.669 108.115 108.800 -0.028 0.000 2.336 265 G HA2 -0.125 3.839 3.960 0.006 0.000 0.194 265 G HA3 -0.125 3.839 3.960 0.006 0.000 0.194 265 G C 0.087 174.980 174.900 -0.012 0.000 0.999 265 G CA -0.381 44.705 45.100 -0.024 0.000 0.669 265 G HN 0.406 nan 8.290 nan 0.000 0.482 266 I N 2.051 122.615 120.570 -0.010 0.000 2.764 266 I HA 0.493 4.667 4.170 0.006 0.000 0.294 266 I C 1.568 177.687 176.117 0.004 0.000 1.045 266 I CA 1.044 62.357 61.300 0.022 0.000 1.340 266 I CB 0.277 38.302 38.000 0.041 0.000 1.436 266 I HN 1.220 nan 8.210 nan 0.000 0.567 267 G N 4.455 113.294 108.800 0.064 0.000 2.349 267 G HA2 0.200 4.164 3.960 0.006 0.000 0.223 267 G HA3 0.200 4.164 3.960 0.006 0.000 0.223 267 G C 0.326 175.238 174.900 0.020 0.000 0.736 267 G CA 0.592 45.731 45.100 0.066 0.000 1.073 267 G HN 1.805 nan 8.290 nan 0.000 0.308 268 A N 1.226 124.073 122.820 0.045 0.000 2.467 268 A HA 0.416 4.740 4.320 0.006 0.000 0.685 268 A C 1.008 178.609 177.584 0.029 0.000 0.168 268 A CA 1.543 53.602 52.037 0.035 0.000 0.046 268 A CB -1.161 17.854 19.000 0.025 0.000 3.967 268 A HN 2.803 nan 8.150 nan 0.000 0.547 269 Q N -0.996 118.821 119.800 0.028 0.000 2.332 269 Q HA -0.107 4.237 4.340 0.006 0.000 0.222 269 Q C 0.758 176.771 176.000 0.021 0.000 0.758 269 Q CA 3.143 58.959 55.803 0.021 0.000 1.355 269 Q CB -2.259 26.488 28.738 0.014 0.000 1.705 269 Q HN 3.072 nan 8.270 nan 0.000 0.638 270 N N -2.664 116.056 118.700 0.033 0.000 4.257 270 N HA 0.326 5.070 4.740 0.006 0.000 0.328 270 N C 0.147 175.688 175.510 0.050 0.000 2.076 270 N CA 1.136 54.212 53.050 0.043 0.000 3.019 270 N CB -1.421 37.090 38.487 0.039 0.000 0.311 270 N HN 1.499 nan 8.380 nan 0.000 0.810 271 G N -0.758 108.088 108.800 0.076 0.000 2.519 271 G HA2 0.609 4.572 3.960 0.006 0.000 0.292 271 G HA3 0.609 4.572 3.960 0.006 0.000 0.292 271 G C -1.683 173.300 174.900 0.139 0.000 1.507 271 G CA 0.472 45.632 45.100 0.101 0.000 0.806 271 G HN 1.368 nan 8.290 nan 0.000 0.523 272 D N 1.086 121.604 120.400 0.196 0.000 2.375 272 D HA 0.313 4.957 4.640 0.006 0.000 0.259 272 D C 1.617 178.039 176.300 0.204 0.000 1.235 272 D CA -0.643 53.473 54.000 0.193 0.000 0.924 272 D CB 0.981 41.902 40.800 0.203 0.000 1.143 272 D HN 0.267 nan 8.370 nan 0.000 0.529 273 L N 2.497 123.820 121.223 0.167 0.000 1.997 273 L HA -0.252 4.092 4.340 0.006 0.000 0.227 273 L C 1.242 178.216 176.870 0.173 0.000 1.087 273 L CA 1.706 56.643 54.840 0.161 0.000 0.797 273 L CB -0.377 41.772 42.059 0.149 0.000 0.902 273 L HN 0.613 nan 8.230 nan 0.000 0.441 274 H N 0.079 119.186 119.070 0.061 0.000 1.870 274 H HA 0.219 4.779 4.556 0.006 0.000 0.330 274 H C 0.496 175.855 175.328 0.052 0.000 2.045 274 H CA 0.696 56.766 56.048 0.037 0.000 1.345 274 H CB -0.046 29.716 29.762 0.001 0.000 1.645 274 H HN 0.283 nan 8.280 nan 0.000 0.487 275 K N -0.749 119.560 120.400 -0.152 0.000 7.415 275 K HA -0.161 4.163 4.320 0.006 0.000 0.652 275 K C 0.451 177.005 176.600 -0.076 0.000 2.588 275 K CA 0.935 57.135 56.287 -0.146 0.000 1.948 275 K CB -2.760 29.608 32.500 -0.220 0.000 2.086 275 K HN 1.169 nan 8.250 nan 0.000 0.274 276 T N 2.651 117.161 114.554 -0.073 0.000 2.446 276 T HA 0.155 4.509 4.350 0.006 0.000 0.210 276 T C 1.018 175.835 174.700 0.194 0.000 1.219 276 T CA 1.567 63.693 62.100 0.043 0.000 3.698 276 T CB -0.992 67.920 68.868 0.073 0.000 0.711 276 T HN 1.019 nan 8.240 nan 0.000 0.244 277 L N 2.702 124.002 121.223 0.128 0.000 2.745 277 L HA 0.241 4.585 4.340 0.006 0.000 0.150 277 L C 2.207 179.127 176.870 0.083 0.000 1.396 277 L CA -0.031 54.896 54.840 0.146 0.000 0.966 277 L CB -0.252 41.925 42.059 0.195 0.000 1.900 277 L HN 0.357 nan 8.230 nan 0.000 0.512 278 T N 0.140 114.727 114.554 0.054 0.000 3.160 278 T HA 0.064 4.418 4.350 0.006 0.000 0.257 278 T C 1.031 175.756 174.700 0.041 0.000 1.147 278 T CA 1.119 63.252 62.100 0.055 0.000 1.064 278 T CB -0.329 68.573 68.868 0.057 0.000 0.949 278 T HN 0.332 nan 8.240 nan 0.000 0.526 279 N N -0.347 118.340 118.700 -0.021 0.000 2.591 279 N HA 0.125 4.868 4.740 0.006 0.000 0.200 279 N C 1.074 176.605 175.510 0.035 0.000 1.040 279 N CA -0.054 52.967 53.050 -0.048 0.000 0.911 279 N CB 0.188 38.558 38.487 -0.196 0.000 1.259 279 N HN 0.233 nan 8.380 nan 0.000 0.438 280 G N -1.086 107.742 108.800 0.047 0.000 2.360 280 G HA2 0.344 4.308 3.960 0.006 0.000 0.279 280 G HA3 0.344 4.308 3.960 0.006 0.000 0.279 280 G C 0.151 175.115 174.900 0.106 0.000 1.189 280 G CA 0.792 45.946 45.100 0.088 0.000 0.941 280 G HN 0.579 nan 8.290 nan 0.000 0.445 281 Y N 0.799 121.166 120.300 0.112 0.000 4.713 281 Y HA -0.239 4.315 4.550 0.006 0.000 0.305 281 Y C 0.974 176.920 175.900 0.077 0.000 0.837 281 Y CA 0.554 58.712 58.100 0.096 0.000 1.533 281 Y CB -2.894 35.623 38.460 0.095 0.000 0.846 281 Y HN 1.157 nan 8.280 nan 0.000 0.422 282 H N 2.062 121.141 119.070 0.014 0.000 2.983 282 H HA 0.475 5.035 4.556 0.006 0.000 0.361 282 H C 0.359 175.685 175.328 -0.002 0.000 1.145 282 H CA 1.982 58.037 56.048 0.011 0.000 1.404 282 H CB 1.600 31.363 29.762 0.003 0.000 1.356 282 H HN 1.053 nan 8.280 nan 0.000 0.612 283 K N 0.301 120.191 120.400 -0.850 0.000 4.520 283 K HA 0.026 4.350 4.320 0.006 0.000 0.580 283 K C -1.280 175.016 176.600 -0.508 0.000 0.983 283 K CA 0.060 56.028 56.287 -0.531 0.000 0.898 283 K CB -0.296 32.030 32.500 -0.289 0.000 1.717 283 K HN 0.575 nan 8.250 nan 0.000 0.761 284 S N 2.146 117.656 115.700 -0.316 0.000 2.519 284 S HA 0.084 4.558 4.470 0.006 0.000 0.310 284 S C 1.320 175.698 174.600 -0.371 0.000 1.201 284 S CA 0.514 58.533 58.200 -0.303 0.000 1.179 284 S CB -0.996 61.999 63.200 -0.341 0.000 1.104 284 S HN 0.763 nan 8.310 nan 0.000 0.527 285 Y N 2.802 122.979 120.300 -0.206 0.000 2.318 285 Y HA -0.383 4.170 4.550 0.006 0.000 0.271 285 Y C 1.679 177.526 175.900 -0.088 0.000 1.308 285 Y CA 1.840 59.862 58.100 -0.130 0.000 1.120 285 Y CB -1.973 36.450 38.460 -0.062 0.000 0.912 285 Y HN 0.783 nan 8.280 nan 0.000 0.534 286 E N 1.013 121.055 120.200 -0.263 0.000 2.472 286 E HA -0.092 4.262 4.350 0.006 0.000 0.200 286 E C 1.337 177.882 176.600 -0.091 0.000 1.046 286 E CA 1.397 57.716 56.400 -0.135 0.000 0.871 286 E CB -0.310 29.277 29.700 -0.188 0.000 0.806 286 E HN 0.590 nan 8.360 nan 0.000 0.533 287 K N 0.018 120.300 120.400 -0.197 0.000 2.437 287 K HA 0.202 4.526 4.320 0.006 0.000 0.198 287 K C -0.358 176.165 176.600 -0.129 0.000 1.024 287 K CA -0.135 55.975 56.287 -0.294 0.000 1.148 287 K CB 0.334 32.529 32.500 -0.510 0.000 0.860 287 K HN 0.151 nan 8.250 nan 0.000 0.515 288 I N 0.874 121.421 120.570 -0.037 0.000 2.834 288 I HA 0.155 4.329 4.170 0.006 0.000 0.276 288 I C -1.383 174.757 176.117 0.038 0.000 1.522 288 I CA -0.545 60.762 61.300 0.012 0.000 0.858 288 I CB 0.512 38.518 38.000 0.010 0.000 1.585 288 I HN -0.111 nan 8.210 nan 0.000 0.574 289 L N 5.492 126.740 121.223 0.041 0.000 2.410 289 L HA 0.325 4.668 4.340 0.006 0.000 0.273 289 L C -0.075 176.794 176.870 -0.001 0.000 1.144 289 L CA -0.013 54.843 54.840 0.027 0.000 0.863 289 L CB 0.315 42.386 42.059 0.020 0.000 1.140 289 L HN 0.289 nan 8.230 nan 0.000 0.463 290 I N 3.846 124.418 120.570 0.004 0.000 2.359 290 I HA 0.221 4.395 4.170 0.006 0.000 0.294 290 I C 0.080 176.167 176.117 -0.049 0.000 0.987 290 I CA -0.117 61.176 61.300 -0.011 0.000 1.225 290 I CB 1.327 39.335 38.000 0.013 0.000 1.366 290 I HN 0.647 nan 8.210 nan 0.000 0.466 291 N N 6.968 125.628 118.700 -0.066 0.000 2.392 291 N HA 0.495 5.239 4.740 0.006 0.000 0.283 291 N C -1.492 173.943 175.510 -0.125 0.000 1.003 291 N CA -0.375 52.618 53.050 -0.094 0.000 0.892 291 N CB 1.824 40.267 38.487 -0.073 0.000 1.193 291 N HN 0.408 nan 8.380 nan 0.000 0.487 292 I N 2.736 123.191 120.570 -0.191 0.000 2.468 292 I HA 0.331 4.505 4.170 0.006 0.000 0.284 292 I C 0.951 176.938 176.117 -0.218 0.000 1.038 292 I CA -0.374 60.767 61.300 -0.266 0.000 1.083 292 I CB 2.049 39.715 38.000 -0.556 0.000 1.223 292 I HN 0.691 nan 8.210 nan 0.000 0.443 293 G N 4.317 113.033 108.800 -0.140 0.000 2.571 293 G HA2 0.089 4.053 3.960 0.006 0.000 0.225 293 G HA3 0.089 4.053 3.960 0.006 0.000 0.225 293 G C 1.314 176.170 174.900 -0.074 0.000 1.731 293 G CA -0.045 44.996 45.100 -0.098 0.000 0.858 293 G HN 0.456 nan 8.290 nan 0.000 0.611 294 R N 0.613 121.088 120.500 -0.041 0.000 2.119 294 R HA -0.135 4.209 4.340 0.006 0.000 0.246 294 R C 2.860 179.162 176.300 0.003 0.000 1.146 294 R CA 1.476 57.575 56.100 -0.002 0.000 0.962 294 R CB -0.490 29.822 30.300 0.021 0.000 0.863 294 R HN 0.348 nan 8.270 nan 0.000 0.442 295 A N 0.481 123.285 122.820 -0.028 0.000 2.032 295 A HA -0.185 4.139 4.320 0.006 0.000 0.221 295 A C 2.015 179.611 177.584 0.020 0.000 1.165 295 A CA 1.490 53.531 52.037 0.006 0.000 0.645 295 A CB -0.359 18.623 19.000 -0.031 0.000 0.807 295 A HN 0.280 nan 8.150 nan 0.000 0.453 296 I N -3.044 117.494 120.570 -0.053 0.000 2.947 296 I HA -0.054 4.120 4.170 0.006 0.000 0.263 296 I C 2.523 178.644 176.117 0.007 0.000 1.130 296 I CA 1.205 62.487 61.300 -0.030 0.000 1.448 296 I CB -0.255 37.680 38.000 -0.108 0.000 1.222 296 I HN 0.300 nan 8.210 nan 0.000 0.453 297 T N 0.772 115.336 114.554 0.017 0.000 2.962 297 T HA -0.085 4.269 4.350 0.006 0.000 0.270 297 T C 1.556 176.364 174.700 0.179 0.000 1.088 297 T CA 1.419 63.576 62.100 0.095 0.000 1.127 297 T CB -0.015 68.918 68.868 0.109 0.000 0.883 297 T HN 0.172 nan 8.240 nan 0.000 0.493 298 K N 0.917 121.389 120.400 0.119 0.000 2.358 298 K HA 0.183 4.507 4.320 0.006 0.000 0.197 298 K C 0.493 177.167 176.600 0.122 0.000 1.025 298 K CA -0.301 56.062 56.287 0.127 0.000 1.104 298 K CB 0.254 32.806 32.500 0.087 0.000 0.855 298 K HN 0.206 nan 8.250 nan 0.000 0.531 299 N N 2.286 121.052 118.700 0.109 0.000 2.488 299 N HA 0.034 4.778 4.740 0.006 0.000 0.274 299 N C -1.676 173.919 175.510 0.142 0.000 1.111 299 N CA -1.456 51.651 53.050 0.095 0.000 0.974 299 N CB 1.280 39.795 38.487 0.048 0.000 1.089 299 N HN -0.129 nan 8.380 nan 0.000 0.465 300 P HA -0.216 nan 4.420 nan 0.000 0.222 300 P C -0.192 177.312 177.300 0.339 0.000 1.159 300 P CA 1.845 65.088 63.100 0.237 0.000 0.920 300 P CB -0.199 31.642 31.700 0.236 0.000 0.793 301 Y N -2.640 117.730 120.300 0.117 0.000 2.628 301 Y HA 0.622 5.176 4.550 0.006 0.000 0.354 301 Y C -2.713 173.235 175.900 0.080 0.000 1.061 301 Y CA -3.913 54.260 58.100 0.122 0.000 1.251 301 Y CB -0.263 38.264 38.460 0.113 0.000 1.098 301 Y HN -0.068 nan 8.280 nan 0.000 0.626 302 P HA -0.120 nan 4.420 nan 0.000 0.282 302 P C 0.285 177.563 177.300 -0.037 0.000 1.273 302 P CA 1.259 64.338 63.100 -0.036 0.000 0.809 302 P CB 0.930 32.596 31.700 -0.057 0.000 1.246 303 Q N -2.444 117.331 119.800 -0.043 0.000 2.645 303 Q HA -0.369 3.975 4.340 0.006 0.000 0.188 303 Q C 1.795 177.725 176.000 -0.117 0.000 2.862 303 Q CA 3.571 59.376 55.803 0.004 0.000 0.227 303 Q CB -2.437 26.361 28.738 0.101 0.000 0.207 303 Q HN 0.349 nan 8.270 nan 0.000 0.418 304 K N 0.537 120.864 120.400 -0.121 0.000 1.991 304 K HA 0.192 4.516 4.320 0.006 0.000 0.212 304 K C 2.357 178.816 176.600 -0.235 0.000 1.049 304 K CA 3.161 59.322 56.287 -0.210 0.000 0.932 304 K CB -1.556 30.683 32.500 -0.436 0.000 0.717 304 K HN 1.027 nan 8.250 nan 0.000 0.441 305 A N 1.106 123.811 122.820 -0.191 0.000 1.873 305 A HA 0.113 4.437 4.320 0.006 0.000 0.218 305 A C 2.810 180.411 177.584 0.028 0.000 1.193 305 A CA 2.971 54.973 52.037 -0.058 0.000 0.629 305 A CB -1.236 17.794 19.000 0.049 0.000 0.826 305 A HN 1.165 nan 8.150 nan 0.000 0.447 306 A N -0.588 122.199 122.820 -0.055 0.000 1.859 306 A HA -0.371 3.953 4.320 0.006 0.000 0.218 306 A C 2.209 179.555 177.584 -0.397 0.000 1.242 306 A CA 2.882 54.834 52.037 -0.140 0.000 0.661 306 A CB -1.172 17.707 19.000 -0.201 0.000 0.842 306 A HN 0.746 nan 8.150 nan 0.000 0.455 307 Q N -0.732 118.499 119.800 -0.949 0.000 2.142 307 Q HA -0.335 4.009 4.340 0.006 0.000 0.213 307 Q C 2.053 177.875 176.000 -0.298 0.000 1.004 307 Q CA 3.180 58.382 55.803 -1.003 0.000 0.883 307 Q CB -0.394 27.976 28.738 -0.613 0.000 0.939 307 Q HN 0.748 nan 8.270 nan 0.000 0.413 308 M N -0.857 118.594 119.600 -0.249 0.000 2.080 308 M HA -0.239 4.245 4.480 0.006 0.000 0.260 308 M C 1.498 177.646 176.300 -0.253 0.000 1.068 308 M CA 1.909 57.060 55.300 -0.248 0.000 1.109 308 M CB -0.314 32.071 32.600 -0.359 0.000 1.342 308 M HN 0.346 nan 8.290 nan 0.000 0.405 309 Y N -0.746 119.502 120.300 -0.088 0.000 2.181 309 Y HA -0.242 4.312 4.550 0.006 0.000 0.288 309 Y C 2.356 178.258 175.900 0.004 0.000 1.146 309 Y CA 2.202 60.277 58.100 -0.042 0.000 1.164 309 Y CB -1.209 37.222 38.460 -0.048 0.000 0.982 309 Y HN 0.395 nan 8.280 nan 0.000 0.515 310 Y N 1.429 121.739 120.300 0.015 0.000 2.014 310 Y HA -0.362 4.192 4.550 0.007 0.000 0.272 310 Y C 2.214 178.127 175.900 0.022 0.000 1.164 310 Y CA 2.087 60.212 58.100 0.041 0.000 1.114 310 Y CB -0.705 37.805 38.460 0.082 0.000 0.961 310 Y HN 0.145 nan 8.280 nan 0.000 0.489 311 D N -0.268 120.181 120.400 0.082 0.000 2.092 311 D HA -0.262 4.382 4.640 0.006 0.000 0.193 311 D C 2.136 178.383 176.300 -0.088 0.000 0.994 311 D CA 2.120 56.102 54.000 -0.029 0.000 0.828 311 D CB -0.563 40.256 40.800 0.031 0.000 0.963 311 D HN 0.752 nan 8.370 nan 0.000 0.450 312 Q N 0.283 120.035 119.800 -0.079 0.000 2.297 312 Q HA -0.034 4.310 4.340 0.006 0.000 0.204 312 Q C 2.165 178.139 176.000 -0.043 0.000 0.962 312 Q CA 0.752 56.511 55.803 -0.073 0.000 0.879 312 Q CB -0.190 28.488 28.738 -0.099 0.000 0.947 312 Q HN 0.306 nan 8.270 nan 0.000 0.462 313 I N 1.738 122.283 120.570 -0.042 0.000 2.500 313 I HA -0.157 4.017 4.170 0.006 0.000 0.252 313 I C 2.393 178.437 176.117 -0.121 0.000 1.142 313 I CA 0.946 62.226 61.300 -0.033 0.000 1.451 313 I CB -0.576 37.424 38.000 0.000 0.000 1.093 313 I HN 0.525 nan 8.210 nan 0.000 0.430 314 N N 1.351 119.921 118.700 -0.216 0.000 2.571 314 N HA 0.201 4.945 4.740 0.006 0.000 0.189 314 N C 1.074 176.485 175.510 -0.165 0.000 1.154 314 N CA 0.786 53.671 53.050 -0.275 0.000 0.907 314 N CB -0.320 37.937 38.487 -0.384 0.000 0.977 314 N HN 0.336 nan 8.380 nan 0.000 0.449 315 A N 0.507 123.266 122.820 -0.102 0.000 2.923 315 A HA 0.579 4.903 4.320 0.006 0.000 0.306 315 A C -0.513 177.053 177.584 -0.030 0.000 1.542 315 A CA -0.196 51.804 52.037 -0.062 0.000 1.225 315 A CB -0.638 18.335 19.000 -0.046 0.000 1.147 315 A HN 0.294 nan 8.150 nan 0.000 0.542 316 I N 2.182 122.717 120.570 -0.059 0.000 2.361 316 I HA 0.195 4.369 4.170 0.006 0.000 0.282 316 I C 0.711 176.799 176.117 -0.048 0.000 1.075 316 I CA -0.172 61.101 61.300 -0.045 0.000 1.205 316 I CB 1.098 39.056 38.000 -0.069 0.000 1.406 316 I HN 0.428 nan 8.210 nan 0.000 0.481 317 L N 5.311 126.518 121.223 -0.027 0.000 2.803 317 L HA 0.707 5.051 4.340 0.006 0.000 0.241 317 L C 0.759 177.588 176.870 -0.068 0.000 1.404 317 L CA 0.421 55.241 54.840 -0.033 0.000 1.211 317 L CB -2.088 39.969 42.059 -0.004 0.000 1.585 317 L HN 0.583 nan 8.230 nan 0.000 0.430 318 K N 0.000 120.344 120.400 -0.094 0.000 2.780 318 K HA 0.000 4.324 4.320 0.006 0.000 0.191 318 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 318 K CB 0.000 32.260 32.500 -0.400 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543