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 3dip_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPRITALRTI RLPERPKLIW VEVETEDGLT GLGETFRGAQ AVEAVLHEQT DATA SEQUENCE APAIIGRAAE NITSISSELL NPYVGFGSSS AEVRAASAVD IALWDLAGQR DATA SEQUENCE AGVPLHVALG GAARDRVPVY ATXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXFMRDAGV LAESLVAEGY AAMKIWPFDD FASITPHHIS LTDLKDGLEP DATA SEQUENCE FRKIRAAVGQ RIEIMCELHS LWGTHAAARI CNALADYGVL WVEDPIAKMD DATA SEQUENCE NIPAVADLRR QTRAPICGGE NLAGTRRFHE MLCADAIDFV MLDLTWCGGL DATA SEQUENCE SEGRKIAALA ETHARPLAPH XXTGPVALMA GLHLALHAPT AIFQEVVRAS DATA SEQUENCE XXXWYADLVD HLPVIQEGIA LAPTRPGLGT ALLPHVRKIA GAVVRESGKP DATA SEQUENCE R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.855 176.870 -0.025 0.000 1.165 1 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 1 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 2 P HA 0.515 nan 4.420 nan 0.000 0.276 2 P C -1.023 176.258 177.300 -0.031 0.000 1.243 2 P CA -0.021 63.063 63.100 -0.027 0.000 0.768 2 P CB 0.677 32.361 31.700 -0.028 0.000 0.856 3 R N 2.227 122.712 120.500 -0.025 0.000 2.598 3 R HA 0.525 4.865 4.340 0.000 0.000 0.279 3 R C 0.419 176.706 176.300 -0.022 0.000 0.984 3 R CA -1.131 54.955 56.100 -0.025 0.000 0.999 3 R CB 1.080 31.369 30.300 -0.019 0.000 1.114 3 R HN 0.450 nan 8.270 nan 0.000 0.493 4 I N 0.985 121.541 120.570 -0.024 0.000 2.618 4 I HA -0.068 4.102 4.170 0.000 0.000 0.284 4 I C 1.032 177.144 176.117 -0.008 0.000 1.146 4 I CA 0.670 61.959 61.300 -0.018 0.000 1.425 4 I CB 1.098 39.085 38.000 -0.022 0.000 1.383 4 I HN 0.726 nan 8.210 nan 0.000 0.562 5 T N 4.316 118.869 114.554 -0.002 0.000 3.019 5 T HA 0.406 4.756 4.350 0.000 0.000 0.247 5 T C 0.100 174.807 174.700 0.013 0.000 0.992 5 T CA 0.241 62.343 62.100 0.004 0.000 1.036 5 T CB 0.536 69.406 68.868 0.003 0.000 1.063 5 T HN 0.742 nan 8.240 nan 0.000 0.476 6 A N 0.513 123.343 122.820 0.017 0.000 2.612 6 A HA 0.792 5.112 4.320 0.000 0.000 0.293 6 A C -2.189 175.415 177.584 0.033 0.000 1.075 6 A CA -0.613 51.443 52.037 0.031 0.000 0.680 6 A CB 1.122 20.143 19.000 0.036 0.000 1.279 6 A HN 0.315 nan 8.150 nan 0.000 0.411 7 L N 0.938 122.193 121.223 0.053 0.000 2.409 7 L HA 0.830 5.170 4.340 0.000 0.000 0.272 7 L C -0.453 176.485 176.870 0.115 0.000 0.980 7 L CA -0.519 54.346 54.840 0.041 0.000 0.826 7 L CB 1.522 43.566 42.059 -0.024 0.000 1.268 7 L HN 0.880 nan 8.230 nan 0.000 0.407 8 R N 2.544 123.109 120.500 0.107 0.000 2.621 8 R HA 0.690 5.030 4.340 0.000 0.000 0.292 8 R C -1.261 175.140 176.300 0.168 0.000 0.969 8 R CA -0.304 55.899 56.100 0.171 0.000 0.887 8 R CB 1.942 32.311 30.300 0.116 0.000 1.180 8 R HN 0.717 nan 8.270 nan 0.000 0.450 9 T N 1.577 116.286 114.554 0.257 0.000 2.885 9 T HA 0.608 4.958 4.350 0.000 0.000 0.285 9 T C 0.009 174.837 174.700 0.215 0.000 1.019 9 T CA -0.763 61.477 62.100 0.233 0.000 1.010 9 T CB 1.258 70.289 68.868 0.271 0.000 1.022 9 T HN 0.446 nan 8.240 nan 0.000 0.466 10 I N 1.868 122.586 120.570 0.247 0.000 2.466 10 I HA 0.491 4.661 4.170 0.000 0.000 0.289 10 I C 0.063 176.379 176.117 0.332 0.000 1.026 10 I CA -0.943 60.511 61.300 0.256 0.000 1.078 10 I CB 2.026 40.172 38.000 0.244 0.000 1.249 10 I HN 0.477 nan 8.210 nan 0.000 0.429 11 R N 6.323 126.966 120.500 0.237 0.000 2.670 11 R HA 0.778 5.118 4.340 0.000 0.000 0.289 11 R C -1.384 175.044 176.300 0.213 0.000 0.965 11 R CA -0.961 55.279 56.100 0.233 0.000 0.899 11 R CB 2.509 32.886 30.300 0.128 0.000 1.173 11 R HN 0.482 nan 8.270 nan 0.000 0.456 12 L N 3.535 124.909 121.223 0.250 0.000 2.356 12 L HA 0.388 4.729 4.340 0.000 0.000 0.277 12 L C -1.529 175.412 176.870 0.119 0.000 0.996 12 L CA -2.032 52.916 54.840 0.181 0.000 0.822 12 L CB 2.248 44.441 42.059 0.223 0.000 1.256 12 L HN 0.385 nan 8.230 nan 0.000 0.413 13 P HA -0.188 nan 4.420 nan 0.000 0.218 13 P C 0.870 178.182 177.300 0.021 0.000 1.148 13 P CA 1.254 64.377 63.100 0.038 0.000 0.822 13 P CB 0.234 31.950 31.700 0.027 0.000 0.784 14 E N 0.057 120.271 120.200 0.023 0.000 2.160 14 E HA -0.128 4.222 4.350 0.000 0.000 0.195 14 E C 0.621 177.190 176.600 -0.051 0.000 0.991 14 E CA 0.759 57.148 56.400 -0.019 0.000 0.810 14 E CB -0.380 29.310 29.700 -0.017 0.000 0.742 14 E HN 0.149 nan 8.360 nan 0.000 0.466 15 R N 1.155 121.664 120.500 0.014 0.000 2.587 15 R HA 0.186 4.527 4.340 0.000 0.000 0.283 15 R C -2.120 174.205 176.300 0.041 0.000 1.472 15 R CA -2.021 54.092 56.100 0.021 0.000 1.578 15 R CB 0.768 31.155 30.300 0.144 0.000 1.130 15 R HN 0.126 nan 8.270 nan 0.000 0.602 16 P HA -0.050 nan 4.420 nan 0.000 0.223 16 P C 0.610 177.850 177.300 -0.100 0.000 1.151 16 P CA 0.840 63.919 63.100 -0.036 0.000 0.787 16 P CB 0.469 32.141 31.700 -0.046 0.000 0.788 17 K N -1.044 119.251 120.400 -0.175 0.000 2.366 17 K HA 0.090 4.410 4.320 0.000 0.000 0.198 17 K C 0.912 177.285 176.600 -0.378 0.000 1.044 17 K CA 0.199 56.231 56.287 -0.425 0.000 0.973 17 K CB -0.132 31.846 32.500 -0.871 0.000 0.767 17 K HN 0.187 nan 8.250 nan 0.000 0.475 18 L N 0.770 121.903 121.223 -0.150 0.000 2.375 18 L HA 0.468 4.808 4.340 0.000 0.000 0.268 18 L C -0.409 176.276 176.870 -0.307 0.000 1.058 18 L CA -0.666 54.046 54.840 -0.214 0.000 0.803 18 L CB 1.261 43.152 42.059 -0.281 0.000 1.212 18 L HN 0.003 nan 8.230 nan 0.000 0.451 19 I N 0.328 120.598 120.570 -0.499 0.000 2.692 19 I HA 0.357 4.527 4.170 0.000 0.000 0.293 19 I C -1.682 174.138 176.117 -0.496 0.000 1.200 19 I CA -0.351 60.762 61.300 -0.312 0.000 1.036 19 I CB 1.804 39.751 38.000 -0.089 0.000 1.258 19 I HN 0.469 nan 8.210 nan 0.000 0.421 20 W N 6.816 128.166 121.300 0.084 0.000 2.606 20 W HA 0.628 5.289 4.660 0.000 0.000 0.332 20 W C -0.973 175.577 176.519 0.052 0.000 1.052 20 W CA -0.816 56.566 57.345 0.062 0.000 1.223 20 W CB 1.985 31.475 29.460 0.050 0.000 1.383 20 W HN 0.189 nan 8.180 nan 0.000 0.524 21 V N 3.393 123.437 119.914 0.217 0.000 2.540 21 V HA 0.398 4.518 4.120 0.000 0.000 0.302 21 V C -0.682 175.489 176.094 0.129 0.000 1.035 21 V CA -0.496 61.884 62.300 0.133 0.000 0.873 21 V CB 1.833 33.689 31.823 0.055 0.000 0.992 21 V HN 0.549 nan 8.190 nan 0.000 0.428 22 E N 4.660 124.922 120.200 0.104 0.000 2.187 22 E HA 0.587 4.937 4.350 0.000 0.000 0.268 22 E C -1.443 175.187 176.600 0.050 0.000 0.896 22 E CA -0.656 55.789 56.400 0.076 0.000 0.766 22 E CB 2.538 32.280 29.700 0.070 0.000 1.142 22 E HN 0.516 nan 8.360 nan 0.000 0.408 23 V N 3.265 123.199 119.914 0.034 0.000 2.384 23 V HA 0.211 4.331 4.120 0.000 0.000 0.287 23 V C -0.249 175.853 176.094 0.013 0.000 1.020 23 V CA -0.688 61.622 62.300 0.017 0.000 0.850 23 V CB 1.507 33.332 31.823 0.003 0.000 0.987 23 V HN 0.646 nan 8.190 nan 0.000 0.436 24 E N 2.648 122.856 120.200 0.013 0.000 2.216 24 E HA 0.538 4.888 4.350 0.000 0.000 0.279 24 E C -0.173 176.427 176.600 -0.000 0.000 0.997 24 E CA -0.444 55.962 56.400 0.009 0.000 0.817 24 E CB 1.845 31.554 29.700 0.014 0.000 1.096 24 E HN 0.826 nan 8.360 nan 0.000 0.393 25 T N -1.271 113.280 114.554 -0.005 0.000 2.952 25 T HA 0.144 4.494 4.350 0.000 0.000 0.286 25 T C 1.044 175.740 174.700 -0.007 0.000 1.024 25 T CA -0.881 61.213 62.100 -0.011 0.000 1.029 25 T CB 1.381 70.237 68.868 -0.021 0.000 1.094 25 T HN 0.604 nan 8.240 nan 0.000 0.515 26 E N 0.502 120.697 120.200 -0.009 0.000 2.338 26 E HA -0.160 4.190 4.350 0.000 0.000 0.197 26 E C 0.618 177.214 176.600 -0.006 0.000 1.007 26 E CA 1.053 57.449 56.400 -0.006 0.000 0.849 26 E CB -0.369 29.327 29.700 -0.007 0.000 0.774 26 E HN 0.779 nan 8.360 nan 0.000 0.506 27 D N 0.311 120.706 120.400 -0.008 0.000 2.352 27 D HA 0.036 4.676 4.640 0.000 0.000 0.232 27 D C 1.356 177.654 176.300 -0.004 0.000 1.055 27 D CA 0.692 54.688 54.000 -0.007 0.000 0.891 27 D CB 0.160 40.954 40.800 -0.010 0.000 0.897 27 D HN 0.369 nan 8.370 nan 0.000 0.529 28 G N -0.280 108.519 108.800 -0.002 0.000 2.225 28 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 28 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 28 G C 0.162 175.064 174.900 0.003 0.000 0.988 28 G CA 0.290 45.391 45.100 0.001 0.000 0.625 28 G HN 0.417 nan 8.290 nan 0.000 0.527 29 L N 0.723 121.946 121.223 0.000 0.000 2.439 29 L HA 0.724 5.064 4.340 0.000 0.000 0.259 29 L C 0.774 177.646 176.870 0.004 0.000 1.129 29 L CA 0.109 54.950 54.840 0.002 0.000 0.803 29 L CB 1.614 43.672 42.059 -0.001 0.000 1.161 29 L HN 0.284 nan 8.230 nan 0.000 0.462 30 T N -0.220 114.340 114.554 0.009 0.000 2.921 30 T HA 0.619 4.969 4.350 0.000 0.000 0.297 30 T C -0.354 174.357 174.700 0.018 0.000 1.013 30 T CA -0.519 61.589 62.100 0.013 0.000 0.990 30 T CB 1.524 70.402 68.868 0.017 0.000 1.023 30 T HN 0.750 nan 8.240 nan 0.000 0.447 31 G N 2.939 111.751 108.800 0.020 0.000 2.367 31 G HA2 0.616 4.576 3.960 0.000 0.000 0.314 31 G HA3 0.616 4.576 3.960 0.000 0.000 0.314 31 G C -1.186 173.742 174.900 0.048 0.000 1.130 31 G CA -0.658 44.459 45.100 0.029 0.000 0.864 31 G HN 0.792 nan 8.290 nan 0.000 0.486 32 L N 1.892 123.153 121.223 0.063 0.000 2.322 32 L HA 0.867 5.207 4.340 0.000 0.000 0.281 32 L C 0.413 177.348 176.870 0.109 0.000 1.014 32 L CA -0.178 54.719 54.840 0.096 0.000 0.815 32 L CB 1.673 43.792 42.059 0.099 0.000 1.247 32 L HN 0.707 nan 8.230 nan 0.000 0.421 33 G N 3.029 111.906 108.800 0.128 0.000 2.798 33 G HA2 0.677 4.637 3.960 0.000 0.000 0.286 33 G HA3 0.677 4.637 3.960 0.000 0.000 0.286 33 G C -1.777 173.187 174.900 0.106 0.000 1.389 33 G CA -0.391 44.771 45.100 0.105 0.000 0.894 33 G HN 0.681 nan 8.290 nan 0.000 0.488 34 E N -1.647 118.562 120.200 0.016 0.000 2.401 34 E HA 0.559 4.909 4.350 0.000 0.000 0.280 34 E C -1.675 174.870 176.600 -0.091 0.000 1.039 34 E CA -0.569 55.749 56.400 -0.137 0.000 0.814 34 E CB 2.464 32.051 29.700 -0.189 0.000 1.275 34 E HN 0.636 nan 8.360 nan 0.000 0.448 35 T N 1.148 115.631 114.554 -0.118 0.000 2.711 35 T HA 0.624 4.974 4.350 0.000 0.000 0.302 35 T C -2.110 172.671 174.700 0.135 0.000 1.373 35 T CA -0.480 61.647 62.100 0.045 0.000 1.000 35 T CB 0.938 69.892 68.868 0.144 0.000 1.483 35 T HN 0.330 nan 8.240 nan 0.000 0.499 36 F N 2.599 122.638 119.950 0.149 0.000 2.569 36 F HA 0.803 5.331 4.527 0.000 0.000 0.312 36 F C -0.814 175.197 175.800 0.351 0.000 1.109 36 F CA -0.386 57.738 58.000 0.206 0.000 0.919 36 F CB 1.097 40.210 39.000 0.189 0.000 1.211 36 F HN 0.729 nan 8.300 nan 0.000 0.446 37 R N 2.902 123.217 120.500 -0.308 0.000 0.930 37 R HA -0.024 4.317 4.340 0.000 0.000 0.432 37 R C 0.216 176.440 176.300 -0.126 0.000 1.364 37 R CA 0.409 56.369 56.100 -0.232 0.000 1.105 37 R CB -1.833 28.405 30.300 -0.103 0.000 3.282 37 R HN 1.778 nan 8.270 nan 0.000 0.518 38 G N 0.356 109.075 108.800 -0.136 0.000 2.366 38 G HA2 -0.098 3.862 3.960 0.000 0.000 0.299 38 G HA3 -0.098 3.862 3.960 0.000 0.000 0.299 38 G C 1.154 176.016 174.900 -0.064 0.000 1.020 38 G CA 1.123 46.169 45.100 -0.090 0.000 1.026 38 G HN 1.396 nan 8.290 nan 0.000 0.512 39 A N -0.728 122.045 122.820 -0.078 0.000 1.933 39 A HA -0.088 4.232 4.320 0.000 0.000 0.218 39 A C 2.291 179.866 177.584 -0.015 0.000 1.175 39 A CA 2.186 54.192 52.037 -0.052 0.000 0.628 39 A CB -0.240 18.718 19.000 -0.070 0.000 0.814 39 A HN 0.653 nan 8.150 nan 0.000 0.444 40 Q N -0.851 118.940 119.800 -0.015 0.000 2.079 40 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 40 Q C 2.483 178.491 176.000 0.012 0.000 0.974 40 Q CA 1.211 57.017 55.803 0.006 0.000 0.840 40 Q CB -0.357 28.381 28.738 -0.001 0.000 0.898 40 Q HN 0.685 nan 8.270 nan 0.000 0.430 41 A N 0.389 123.207 122.820 -0.004 0.000 1.908 41 A HA -0.156 4.164 4.320 0.000 0.000 0.218 41 A C 2.315 179.905 177.584 0.009 0.000 1.181 41 A CA 1.437 53.473 52.037 -0.002 0.000 0.627 41 A CB -0.739 18.250 19.000 -0.019 0.000 0.818 41 A HN 0.216 nan 8.150 nan 0.000 0.445 42 V N 0.076 119.993 119.914 0.006 0.000 2.343 42 V HA -0.267 3.853 4.120 0.000 0.000 0.247 42 V C 2.533 178.642 176.094 0.024 0.000 1.051 42 V CA 2.249 64.557 62.300 0.013 0.000 1.036 42 V CB -0.716 31.115 31.823 0.013 0.000 0.654 42 V HN 0.773 nan 8.190 nan 0.000 0.451 43 E N 0.400 120.628 120.200 0.048 0.000 2.058 43 E HA -0.269 4.081 4.350 0.000 0.000 0.194 43 E C 2.237 178.924 176.600 0.145 0.000 0.997 43 E CA 1.609 58.076 56.400 0.111 0.000 0.801 43 E CB -0.201 29.577 29.700 0.129 0.000 0.746 43 E HN 0.559 nan 8.360 nan 0.000 0.450 44 A N 0.560 123.436 122.820 0.093 0.000 1.902 44 A HA -0.131 4.189 4.320 0.000 0.000 0.217 44 A C 2.427 180.051 177.584 0.065 0.000 1.181 44 A CA 1.470 53.558 52.037 0.085 0.000 0.623 44 A CB -0.679 18.351 19.000 0.050 0.000 0.818 44 A HN 0.229 nan 8.150 nan 0.000 0.443 45 V N 0.104 120.040 119.914 0.036 0.000 2.261 45 V HA -0.282 3.838 4.120 0.000 0.000 0.246 45 V C 2.582 178.674 176.094 -0.003 0.000 1.047 45 V CA 2.098 64.410 62.300 0.020 0.000 1.015 45 V CB -0.840 30.992 31.823 0.015 0.000 0.642 45 V HN 0.577 nan 8.190 nan 0.000 0.446 46 L N -0.851 120.343 121.223 -0.048 0.000 2.079 46 L HA -0.205 4.135 4.340 0.000 0.000 0.210 46 L C 2.592 179.314 176.870 -0.246 0.000 1.081 46 L CA 1.609 56.351 54.840 -0.163 0.000 0.752 46 L CB -0.732 41.175 42.059 -0.253 0.000 0.896 46 L HN 0.465 nan 8.230 nan 0.000 0.433 47 H N -1.441 117.643 119.070 0.024 0.000 2.431 47 H HA -0.038 4.518 4.556 0.000 0.000 0.295 47 H C 1.994 177.332 175.328 0.018 0.000 1.038 47 H CA 1.045 57.106 56.048 0.021 0.000 1.360 47 H CB 0.293 30.068 29.762 0.021 0.000 1.433 47 H HN 0.402 nan 8.280 nan 0.000 0.536 48 E N 1.037 121.309 120.200 0.119 0.000 2.072 48 E HA -0.135 4.215 4.350 0.000 0.000 0.190 48 E C 1.733 178.361 176.600 0.047 0.000 0.982 48 E CA 1.192 57.636 56.400 0.073 0.000 0.803 48 E CB 0.391 30.126 29.700 0.058 0.000 0.755 48 E HN 0.615 nan 8.360 nan 0.000 0.453 49 Q N -1.648 118.172 119.800 0.034 0.000 2.477 49 Q HA 0.134 4.474 4.340 0.000 0.000 0.252 49 Q C 1.970 177.979 176.000 0.015 0.000 0.869 49 Q CA 0.493 56.311 55.803 0.026 0.000 0.969 49 Q CB 0.266 29.022 28.738 0.031 0.000 1.144 49 Q HN 0.029 nan 8.270 nan 0.000 0.577 50 T N 1.968 116.521 114.554 -0.002 0.000 2.812 50 T HA 0.037 4.388 4.350 0.000 0.000 0.264 50 T C 2.115 176.805 174.700 -0.017 0.000 1.042 50 T CA 1.297 63.389 62.100 -0.013 0.000 1.140 50 T CB -0.218 68.630 68.868 -0.032 0.000 0.870 50 T HN 0.404 nan 8.240 nan 0.000 0.445 51 A N 2.368 125.174 122.820 -0.024 0.000 1.877 51 A HA 0.008 4.328 4.320 0.000 0.000 0.216 51 A C 0.160 177.749 177.584 0.009 0.000 1.186 51 A CA 1.189 53.221 52.037 -0.009 0.000 0.620 51 A CB -1.638 17.370 19.000 0.014 0.000 0.822 51 A HN 0.362 nan 8.150 nan 0.000 0.443 52 P HA -0.125 nan 4.420 nan 0.000 0.218 52 P C 1.542 178.847 177.300 0.008 0.000 1.148 52 P CA 1.894 65.003 63.100 0.015 0.000 0.822 52 P CB -0.087 31.624 31.700 0.018 0.000 0.784 53 A N -0.652 122.172 122.820 0.006 0.000 2.016 53 A HA -0.063 4.257 4.320 0.000 0.000 0.217 53 A C 2.016 179.598 177.584 -0.003 0.000 1.162 53 A CA 1.320 53.359 52.037 0.004 0.000 0.662 53 A CB -1.181 17.823 19.000 0.007 0.000 0.812 53 A HN 0.367 nan 8.150 nan 0.000 0.450 54 I N -4.411 116.155 120.570 -0.006 0.000 4.139 54 I HA 0.389 4.559 4.170 0.000 0.000 0.320 54 I C 0.178 176.287 176.117 -0.012 0.000 1.290 54 I CA -0.280 61.012 61.300 -0.013 0.000 1.253 54 I CB 0.170 38.159 38.000 -0.019 0.000 1.122 54 I HN -0.062 nan 8.210 nan 0.000 0.421 55 I N 3.588 124.155 120.570 -0.005 0.000 2.618 55 I HA 0.237 4.407 4.170 0.000 0.000 0.284 55 I C 1.435 177.550 176.117 -0.004 0.000 1.146 55 I CA 1.387 62.686 61.300 -0.002 0.000 1.425 55 I CB 0.764 38.769 38.000 0.008 0.000 1.383 55 I HN 0.576 nan 8.210 nan 0.000 0.562 56 G N 5.126 113.922 108.800 -0.007 0.000 2.217 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 56 G C 0.490 175.381 174.900 -0.015 0.000 0.990 56 G CA -0.509 44.586 45.100 -0.009 0.000 0.627 56 G HN 0.553 nan 8.290 nan 0.000 0.522 57 R N 0.958 121.446 120.500 -0.019 0.000 2.539 57 R HA 0.592 4.932 4.340 0.000 0.000 0.275 57 R C 0.821 177.101 176.300 -0.033 0.000 1.077 57 R CA 0.184 56.268 56.100 -0.026 0.000 1.097 57 R CB 0.840 31.123 30.300 -0.028 0.000 1.018 57 R HN 0.537 nan 8.270 nan 0.000 0.483 58 A N 1.746 124.543 122.820 -0.038 0.000 2.520 58 A HA 0.242 4.563 4.320 0.000 0.000 0.245 58 A C 1.098 178.644 177.584 -0.065 0.000 1.072 58 A CA 0.390 52.399 52.037 -0.046 0.000 0.761 58 A CB 0.482 19.455 19.000 -0.045 0.000 1.004 58 A HN 0.932 nan 8.150 nan 0.000 0.499 59 A N 1.810 124.587 122.820 -0.072 0.000 2.067 59 A HA -0.023 4.297 4.320 0.000 0.000 0.217 59 A C 1.736 179.234 177.584 -0.143 0.000 1.156 59 A CA 1.188 53.167 52.037 -0.097 0.000 0.683 59 A CB -0.439 18.511 19.000 -0.084 0.000 0.808 59 A HN 0.973 nan 8.150 nan 0.000 0.455 60 E N 0.080 120.203 120.200 -0.128 0.000 2.338 60 E HA -0.121 4.229 4.350 0.000 0.000 0.197 60 E C -0.267 176.224 176.600 -0.183 0.000 1.007 60 E CA 0.633 56.937 56.400 -0.159 0.000 0.849 60 E CB -0.390 29.244 29.700 -0.110 0.000 0.774 60 E HN 0.383 nan 8.360 nan 0.000 0.506 61 N N 1.376 119.989 118.700 -0.145 0.000 3.303 61 N HA 0.163 4.903 4.740 0.000 0.000 0.304 61 N C 0.687 176.101 175.510 -0.160 0.000 1.302 61 N CA 0.056 53.029 53.050 -0.129 0.000 1.213 61 N CB 0.294 38.733 38.487 -0.080 0.000 1.481 61 N HN 0.302 nan 8.380 nan 0.000 0.546 62 I N 0.164 120.573 120.570 -0.269 0.000 2.142 62 I HA -0.277 3.893 4.170 0.000 0.000 0.240 62 I C 2.429 178.443 176.117 -0.171 0.000 1.078 62 I CA 1.309 62.406 61.300 -0.339 0.000 1.343 62 I CB -0.461 37.066 38.000 -0.788 0.000 1.046 62 I HN 0.325 nan 8.210 nan 0.000 0.405 63 T N -2.193 112.298 114.554 -0.106 0.000 2.788 63 T HA -0.212 4.138 4.350 0.000 0.000 0.268 63 T C 2.025 176.726 174.700 0.001 0.000 1.044 63 T CA 1.591 63.698 62.100 0.012 0.000 1.139 63 T CB -0.647 68.257 68.868 0.060 0.000 0.867 63 T HN 0.343 nan 8.240 nan 0.000 0.454 64 S N 1.099 116.784 115.700 -0.025 0.000 2.368 64 S HA -0.006 4.464 4.470 0.000 0.000 0.224 64 S C 2.085 176.675 174.600 -0.017 0.000 1.029 64 S CA 0.838 59.027 58.200 -0.017 0.000 0.988 64 S CB -0.699 62.486 63.200 -0.025 0.000 0.838 64 S HN 0.587 nan 8.310 nan 0.000 0.462 65 I N 1.193 121.742 120.570 -0.035 0.000 2.226 65 I HA -0.133 4.037 4.170 0.000 0.000 0.245 65 I C 2.858 178.972 176.117 -0.004 0.000 1.100 65 I CA 1.320 62.603 61.300 -0.027 0.000 1.374 65 I CB -0.553 37.417 38.000 -0.050 0.000 1.057 65 I HN 0.383 nan 8.210 nan 0.000 0.413 66 S N 0.303 116.005 115.700 0.004 0.000 2.353 66 S HA -0.223 4.247 4.470 0.000 0.000 0.222 66 S C 2.282 176.907 174.600 0.041 0.000 1.035 66 S CA 2.174 60.397 58.200 0.037 0.000 1.025 66 S CB -0.269 62.972 63.200 0.069 0.000 0.902 66 S HN 0.434 nan 8.310 nan 0.000 0.440 67 S N 0.972 116.692 115.700 0.033 0.000 2.380 67 S HA -0.203 4.267 4.470 0.000 0.000 0.229 67 S C 1.904 176.520 174.600 0.026 0.000 1.043 67 S CA 1.722 59.939 58.200 0.029 0.000 1.038 67 S CB -0.578 62.633 63.200 0.018 0.000 0.872 67 S HN 0.707 nan 8.310 nan 0.000 0.456 68 E N 0.840 121.052 120.200 0.021 0.000 2.046 68 E HA -0.054 4.296 4.350 0.000 0.000 0.190 68 E C 2.022 178.644 176.600 0.036 0.000 0.982 68 E CA 0.710 57.124 56.400 0.023 0.000 0.800 68 E CB -0.122 29.586 29.700 0.014 0.000 0.756 68 E HN 0.436 nan 8.360 nan 0.000 0.449 69 L N 0.778 122.022 121.223 0.036 0.000 2.141 69 L HA -0.132 4.208 4.340 0.000 0.000 0.209 69 L C 2.365 179.275 176.870 0.066 0.000 1.094 69 L CA 0.636 55.504 54.840 0.046 0.000 0.763 69 L CB -0.215 41.867 42.059 0.037 0.000 0.908 69 L HN 0.256 nan 8.230 nan 0.000 0.437 70 L N -0.655 120.610 121.223 0.070 0.000 2.599 70 L HA -0.023 4.317 4.340 0.000 0.000 0.230 70 L C 1.068 178.003 176.870 0.108 0.000 1.141 70 L CA 0.438 55.333 54.840 0.092 0.000 0.877 70 L CB -0.234 41.878 42.059 0.089 0.000 1.009 70 L HN 0.313 nan 8.230 nan 0.000 0.447 71 N N 0.559 119.309 118.700 0.085 0.000 2.598 71 N HA 0.203 4.943 4.740 0.000 0.000 0.309 71 N C -2.354 173.211 175.510 0.092 0.000 1.645 71 N CA -0.935 52.152 53.050 0.063 0.000 0.936 71 N CB 1.100 39.591 38.487 0.007 0.000 1.323 71 N HN 0.079 nan 8.380 nan 0.000 0.497 72 P HA 0.020 nan 4.420 nan 0.000 0.276 72 P C 0.673 178.129 177.300 0.259 0.000 1.252 72 P CA -0.302 62.905 63.100 0.180 0.000 0.802 72 P CB 1.237 33.033 31.700 0.160 0.000 1.035 73 Y N 1.340 121.718 120.300 0.129 0.000 2.165 73 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 73 Y C 1.030 177.101 175.900 0.284 0.000 1.155 73 Y CA 1.479 59.669 58.100 0.150 0.000 1.164 73 Y CB -0.118 38.392 38.460 0.084 0.000 0.978 73 Y HN 0.159 nan 8.280 nan 0.000 0.513 74 V N -3.402 116.662 119.914 0.250 0.000 2.769 74 V HA 0.788 4.908 4.120 0.000 0.000 0.312 74 V C 0.734 176.835 176.094 0.013 0.000 1.061 74 V CA -0.592 61.764 62.300 0.093 0.000 0.931 74 V CB 0.998 32.863 31.823 0.069 0.000 1.010 74 V HN 0.460 nan 8.190 nan 0.000 0.433 75 G N 2.381 111.033 108.800 -0.247 0.000 2.157 75 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 75 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 75 G C -0.195 174.586 174.900 -0.199 0.000 0.982 75 G CA 0.198 45.160 45.100 -0.230 0.000 0.650 75 G HN 1.871 nan 8.290 nan 0.000 0.527 76 F N -0.709 119.227 119.950 -0.024 0.000 2.444 76 F HA 0.533 5.060 4.527 0.000 0.000 0.331 76 F C 1.441 177.235 175.800 -0.010 0.000 1.167 76 F CA -0.583 57.410 58.000 -0.011 0.000 1.262 76 F CB 0.545 39.532 39.000 -0.023 0.000 1.196 76 F HN 1.175 nan 8.300 nan 0.000 0.583 77 G N 0.502 109.436 108.800 0.223 0.000 2.160 77 G HA2 -0.100 3.860 3.960 0.000 0.000 0.251 77 G HA3 -0.100 3.860 3.960 0.000 0.000 0.251 77 G C -0.089 174.828 174.900 0.027 0.000 1.008 77 G CA 0.353 45.546 45.100 0.154 0.000 0.724 77 G HN 1.195 nan 8.290 nan 0.000 0.514 78 S N -1.628 114.071 115.700 -0.002 0.000 2.588 78 S HA 0.657 5.127 4.470 0.000 0.000 0.269 78 S C 0.584 175.172 174.600 -0.021 0.000 1.157 78 S CA 0.670 58.846 58.200 -0.039 0.000 0.824 78 S CB 0.969 64.102 63.200 -0.111 0.000 1.126 78 S HN 1.509 nan 8.310 nan 0.000 0.464 79 S N 2.091 117.758 115.700 -0.055 0.000 3.122 79 S HA 0.297 4.767 4.470 0.000 0.000 0.249 79 S C 0.599 175.123 174.600 -0.126 0.000 1.334 79 S CA -0.167 57.990 58.200 -0.073 0.000 1.251 79 S CB -1.261 61.846 63.200 -0.155 0.000 1.034 79 S HN 0.944 nan 8.310 nan 0.000 0.478 80 S N 0.808 116.461 115.700 -0.079 0.000 2.596 80 S HA 0.583 5.053 4.470 0.000 0.000 0.260 80 S C 1.563 176.133 174.600 -0.050 0.000 1.336 80 S CA -0.373 57.778 58.200 -0.081 0.000 0.993 80 S CB 0.592 63.750 63.200 -0.070 0.000 0.923 80 S HN 0.611 nan 8.310 nan 0.000 0.567 81 A N 0.852 123.643 122.820 -0.049 0.000 1.948 81 A HA -0.139 4.181 4.320 0.000 0.000 0.220 81 A C 2.032 179.619 177.584 0.005 0.000 1.177 81 A CA 2.017 54.042 52.037 -0.021 0.000 0.636 81 A CB -1.273 17.713 19.000 -0.023 0.000 0.815 81 A HN 0.916 nan 8.150 nan 0.000 0.449 82 E N -0.661 119.543 120.200 0.006 0.000 2.085 82 E HA -0.113 4.237 4.350 0.000 0.000 0.194 82 E C 1.903 178.529 176.600 0.043 0.000 0.994 82 E CA 1.421 57.837 56.400 0.027 0.000 0.801 82 E CB -0.292 29.428 29.700 0.033 0.000 0.743 82 E HN 0.362 nan 8.360 nan 0.000 0.453 83 V N 0.522 120.463 119.914 0.045 0.000 2.649 83 V HA -0.101 4.019 4.120 0.000 0.000 0.248 83 V C 2.001 178.154 176.094 0.097 0.000 1.054 83 V CA 1.171 63.515 62.300 0.073 0.000 1.073 83 V CB -0.291 31.578 31.823 0.076 0.000 0.699 83 V HN 0.178 nan 8.190 nan 0.000 0.463 84 R N 0.671 121.229 120.500 0.097 0.000 2.081 84 R HA -0.135 4.205 4.340 0.000 0.000 0.235 84 R C 2.462 178.826 176.300 0.107 0.000 1.131 84 R CA 1.508 57.699 56.100 0.151 0.000 0.960 84 R CB -0.655 29.744 30.300 0.165 0.000 0.856 84 R HN 0.509 nan 8.270 nan 0.000 0.436 85 A N 1.671 124.530 122.820 0.065 0.000 1.883 85 A HA -0.169 4.151 4.320 0.000 0.000 0.217 85 A C 2.451 180.061 177.584 0.044 0.000 1.186 85 A CA 1.886 53.947 52.037 0.039 0.000 0.624 85 A CB -0.741 18.271 19.000 0.019 0.000 0.822 85 A HN 0.410 nan 8.150 nan 0.000 0.444 86 A N -0.657 122.197 122.820 0.056 0.000 1.933 86 A HA -0.064 4.256 4.320 0.000 0.000 0.218 86 A C 2.438 180.066 177.584 0.074 0.000 1.175 86 A CA 2.120 54.192 52.037 0.059 0.000 0.628 86 A CB -0.798 18.243 19.000 0.068 0.000 0.814 86 A HN 0.480 nan 8.150 nan 0.000 0.444 87 S N 0.007 115.764 115.700 0.094 0.000 2.355 87 S HA -0.006 4.464 4.470 0.000 0.000 0.222 87 S C 2.363 177.016 174.600 0.089 0.000 1.031 87 S CA 1.113 59.377 58.200 0.107 0.000 0.993 87 S CB -0.570 62.714 63.200 0.139 0.000 0.859 87 S HN 0.813 nan 8.310 nan 0.000 0.453 88 A N 1.385 124.250 122.820 0.075 0.000 1.892 88 A HA -0.109 4.211 4.320 0.000 0.000 0.218 88 A C 2.364 179.980 177.584 0.054 0.000 1.188 88 A CA 1.877 53.947 52.037 0.055 0.000 0.631 88 A CB -1.081 17.940 19.000 0.036 0.000 0.822 88 A HN 0.346 nan 8.150 nan 0.000 0.447 89 V N 0.671 120.610 119.914 0.043 0.000 2.358 89 V HA -0.236 3.884 4.120 0.000 0.000 0.246 89 V C 2.401 178.518 176.094 0.037 0.000 1.047 89 V CA 2.220 64.537 62.300 0.028 0.000 1.035 89 V CB -0.711 31.117 31.823 0.008 0.000 0.658 89 V HN 0.733 nan 8.190 nan 0.000 0.452 90 D N 0.108 120.547 120.400 0.064 0.000 2.144 90 D HA -0.165 4.475 4.640 0.000 0.000 0.199 90 D C 2.092 178.492 176.300 0.168 0.000 0.984 90 D CA 1.430 55.489 54.000 0.098 0.000 0.834 90 D CB 0.067 40.955 40.800 0.147 0.000 0.955 90 D HN 0.463 nan 8.370 nan 0.000 0.465 91 I N 1.312 121.972 120.570 0.150 0.000 2.179 91 I HA -0.263 3.907 4.170 0.000 0.000 0.242 91 I C 2.801 178.992 176.117 0.124 0.000 1.088 91 I CA 1.161 62.552 61.300 0.152 0.000 1.357 91 I CB -0.339 37.720 38.000 0.098 0.000 1.051 91 I HN -0.013 nan 8.210 nan 0.000 0.409 92 A N 0.890 123.759 122.820 0.081 0.000 1.940 92 A HA -0.154 4.166 4.320 0.000 0.000 0.219 92 A C 2.310 179.909 177.584 0.025 0.000 1.176 92 A CA 1.455 53.525 52.037 0.055 0.000 0.631 92 A CB -0.777 18.249 19.000 0.043 0.000 0.814 92 A HN 0.403 nan 8.150 nan 0.000 0.446 93 L N -3.037 118.181 121.223 -0.008 0.000 2.109 93 L HA -0.162 4.178 4.340 0.000 0.000 0.207 93 L C 2.576 179.356 176.870 -0.151 0.000 1.086 93 L CA 1.066 55.839 54.840 -0.111 0.000 0.760 93 L CB -0.496 41.451 42.059 -0.187 0.000 0.910 93 L HN 0.598 nan 8.230 nan 0.000 0.437 94 W N 0.750 122.023 121.300 -0.044 0.000 2.388 94 W HA -0.206 4.455 4.660 0.000 0.000 0.294 94 W C 2.433 178.898 176.519 -0.089 0.000 1.212 94 W CA 1.100 58.402 57.345 -0.072 0.000 1.271 94 W CB -0.192 29.217 29.460 -0.086 0.000 1.126 94 W HN 0.228 nan 8.180 nan 0.000 0.535 95 D N 0.483 120.968 120.400 0.142 0.000 2.126 95 D HA -0.229 4.411 4.640 0.000 0.000 0.190 95 D C 1.985 178.303 176.300 0.030 0.000 1.001 95 D CA 1.776 55.809 54.000 0.055 0.000 0.841 95 D CB -0.563 40.267 40.800 0.050 0.000 0.949 95 D HN 0.105 nan 8.370 nan 0.000 0.446 96 L N -0.054 121.174 121.223 0.008 0.000 2.079 96 L HA -0.153 4.187 4.340 0.000 0.000 0.210 96 L C 2.658 179.510 176.870 -0.030 0.000 1.081 96 L CA 1.227 56.056 54.840 -0.019 0.000 0.752 96 L CB -0.469 41.565 42.059 -0.041 0.000 0.896 96 L HN 0.086 nan 8.230 nan 0.000 0.433 97 A N 0.095 122.889 122.820 -0.043 0.000 1.902 97 A HA -0.123 4.198 4.320 0.000 0.000 0.217 97 A C 2.402 180.000 177.584 0.023 0.000 1.181 97 A CA 1.677 53.693 52.037 -0.037 0.000 0.623 97 A CB -1.217 17.727 19.000 -0.093 0.000 0.818 97 A HN 0.443 nan 8.150 nan 0.000 0.443 98 G N -0.865 107.964 108.800 0.049 0.000 2.421 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 98 G C 1.612 176.510 174.900 -0.003 0.000 1.171 98 G CA 1.024 46.130 45.100 0.010 0.000 0.775 98 G HN 0.630 nan 8.290 nan 0.000 0.543 99 Q N -0.127 119.673 119.800 -0.001 0.000 2.030 99 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 99 Q C 2.866 178.863 176.000 -0.005 0.000 0.986 99 Q CA 1.230 57.033 55.803 -0.001 0.000 0.843 99 Q CB -0.200 28.539 28.738 0.002 0.000 0.904 99 Q HN 0.387 nan 8.270 nan 0.000 0.420 100 R N 0.034 120.528 120.500 -0.010 0.000 2.103 100 R HA -0.139 4.202 4.340 0.000 0.000 0.242 100 R C 2.070 178.364 176.300 -0.010 0.000 1.142 100 R CA 1.377 57.468 56.100 -0.014 0.000 0.960 100 R CB -0.324 29.961 30.300 -0.024 0.000 0.858 100 R HN 0.208 nan 8.270 nan 0.000 0.439 101 A N -0.033 122.783 122.820 -0.007 0.000 2.169 101 A HA 0.193 4.513 4.320 0.000 0.000 0.212 101 A C 1.304 178.884 177.584 -0.008 0.000 1.153 101 A CA 0.684 52.718 52.037 -0.005 0.000 0.756 101 A CB -0.014 18.987 19.000 0.002 0.000 0.813 101 A HN 0.460 nan 8.150 nan 0.000 0.471 102 G N -0.564 108.230 108.800 -0.009 0.000 2.295 102 G HA2 -0.025 3.935 3.960 0.000 0.000 0.287 102 G HA3 -0.025 3.935 3.960 0.000 0.000 0.287 102 G C 0.163 175.052 174.900 -0.018 0.000 1.055 102 G CA 0.808 45.902 45.100 -0.010 0.000 0.922 102 G HN 1.872 nan 8.290 nan 0.000 0.503 103 V N -4.089 115.808 119.914 -0.028 0.000 3.078 103 V HA 0.942 5.062 4.120 0.000 0.000 0.311 103 V C -2.504 173.542 176.094 -0.080 0.000 1.138 103 V CA -2.985 59.282 62.300 -0.054 0.000 1.007 103 V CB 2.365 34.150 31.823 -0.063 0.000 1.045 103 V HN 0.034 nan 8.190 nan 0.000 0.432 104 P HA 0.189 nan 4.420 nan 0.000 0.267 104 P C 1.016 178.157 177.300 -0.265 0.000 1.200 104 P CA -0.004 63.018 63.100 -0.131 0.000 0.772 104 P CB 0.691 32.299 31.700 -0.153 0.000 0.855 105 L N 2.954 123.969 121.223 -0.347 0.000 2.043 105 L HA -0.266 4.074 4.340 0.000 0.000 0.212 105 L C 2.485 179.149 176.870 -0.344 0.000 1.075 105 L CA 1.662 56.228 54.840 -0.455 0.000 0.752 105 L CB -0.663 40.879 42.059 -0.862 0.000 0.891 105 L HN 0.580 nan 8.230 nan 0.000 0.432 106 H N -2.199 116.828 119.070 -0.072 0.000 2.421 106 H HA -0.096 4.460 4.556 0.000 0.000 0.298 106 H C 2.082 177.366 175.328 -0.074 0.000 1.087 106 H CA 1.614 57.648 56.048 -0.025 0.000 1.330 106 H CB -0.912 28.954 29.762 0.174 0.000 1.388 106 H HN 0.332 nan 8.280 nan 0.000 0.526 107 V N 1.781 121.417 119.914 -0.464 0.000 2.379 107 V HA -0.145 3.976 4.120 0.000 0.000 0.245 107 V C 3.172 179.181 176.094 -0.142 0.000 1.044 107 V CA 1.413 63.572 62.300 -0.234 0.000 1.036 107 V CB -0.990 30.686 31.823 -0.245 0.000 0.664 107 V HN 0.633 nan 8.190 nan 0.000 0.453 108 A N -0.179 122.554 122.820 -0.145 0.000 1.972 108 A HA -0.151 4.169 4.320 0.000 0.000 0.219 108 A C 2.177 179.710 177.584 -0.086 0.000 1.169 108 A CA 1.586 53.615 52.037 -0.013 0.000 0.635 108 A CB -0.537 18.537 19.000 0.123 0.000 0.810 108 A HN 0.519 nan 8.150 nan 0.000 0.446 109 L N -2.055 118.922 121.223 -0.410 0.000 2.275 109 L HA -0.001 4.339 4.340 0.000 0.000 0.215 109 L C 1.933 178.534 176.870 -0.450 0.000 1.119 109 L CA 1.069 55.466 54.840 -0.739 0.000 0.790 109 L CB -0.178 41.198 42.059 -1.138 0.000 0.919 109 L HN 0.626 nan 8.230 nan 0.000 0.443 110 G N -1.848 106.834 108.800 -0.197 0.000 2.935 110 G HA2 0.184 4.144 3.960 0.000 0.000 0.213 110 G HA3 0.184 4.144 3.960 0.000 0.000 0.213 110 G C 0.370 175.354 174.900 0.139 0.000 0.984 110 G CA -0.339 44.788 45.100 0.045 0.000 0.790 110 G HN 0.679 nan 8.290 nan 0.000 0.538 111 G N -0.880 108.018 108.800 0.164 0.000 2.347 111 G HA2 0.547 4.507 3.960 0.000 0.000 0.477 111 G HA3 0.547 4.507 3.960 0.000 0.000 0.477 111 G C -0.204 174.889 174.900 0.322 0.000 1.349 111 G CA 0.617 45.826 45.100 0.183 0.000 1.000 111 G HN 1.883 nan 8.290 nan 0.000 0.605 112 A N -0.425 122.564 122.820 0.281 0.000 2.363 112 A HA 0.828 5.148 4.320 0.000 0.000 0.270 112 A C 1.289 178.926 177.584 0.087 0.000 1.121 112 A CA 0.967 53.143 52.037 0.231 0.000 0.800 112 A CB 1.110 20.226 19.000 0.193 0.000 1.052 112 A HN 2.433 nan 8.150 nan 0.000 0.493 113 A N 2.398 125.228 122.820 0.017 0.000 2.220 113 A HA 0.377 4.697 4.320 0.000 0.000 0.211 113 A C 0.876 178.442 177.584 -0.030 0.000 1.176 113 A CA 0.680 52.698 52.037 -0.032 0.000 0.834 113 A CB -0.022 18.928 19.000 -0.083 0.000 0.868 113 A HN 0.983 nan 8.150 nan 0.000 0.488 114 R N -1.071 119.410 120.500 -0.032 0.000 2.664 114 R HA 0.308 4.648 4.340 0.000 0.000 0.266 114 R C -1.367 174.898 176.300 -0.057 0.000 1.046 114 R CA -0.020 56.053 56.100 -0.044 0.000 0.885 114 R CB 0.390 30.656 30.300 -0.057 0.000 1.254 114 R HN 0.012 nan 8.270 nan 0.000 0.465 115 D N 1.072 121.445 120.400 -0.046 0.000 2.350 115 D HA 0.039 4.680 4.640 0.000 0.000 0.213 115 D C 0.122 176.378 176.300 -0.073 0.000 1.031 115 D CA 0.228 54.199 54.000 -0.049 0.000 0.861 115 D CB 0.315 41.103 40.800 -0.019 0.000 0.926 115 D HN 0.610 nan 8.370 nan 0.000 0.520 116 R N -1.890 118.565 120.500 -0.076 0.000 2.690 116 R HA 0.650 4.991 4.340 0.000 0.000 0.269 116 R C -2.267 173.991 176.300 -0.071 0.000 1.037 116 R CA -1.116 54.940 56.100 -0.075 0.000 0.877 116 R CB 1.417 31.684 30.300 -0.055 0.000 1.255 116 R HN -0.084 nan 8.270 nan 0.000 0.467 117 V N 2.039 121.917 119.914 -0.060 0.000 2.733 117 V HA 0.490 4.610 4.120 0.000 0.000 0.306 117 V C -2.572 173.515 176.094 -0.011 0.000 1.084 117 V CA -2.237 60.033 62.300 -0.049 0.000 0.905 117 V CB 2.581 34.381 31.823 -0.038 0.000 1.010 117 V HN 0.737 nan 8.190 nan 0.000 0.424 118 P HA 0.142 nan 4.420 nan 0.000 0.265 118 P C -0.797 176.678 177.300 0.291 0.000 1.187 118 P CA 0.441 63.593 63.100 0.087 0.000 0.766 118 P CB 0.497 32.169 31.700 -0.048 0.000 0.820 119 V N 1.275 121.385 119.914 0.328 0.000 2.919 119 V HA 0.783 4.903 4.120 0.000 0.000 0.316 119 V C -0.938 175.424 176.094 0.447 0.000 1.077 119 V CA -1.021 61.482 62.300 0.338 0.000 0.977 119 V CB 1.575 33.514 31.823 0.192 0.000 1.039 119 V HN 0.544 nan 8.190 nan 0.000 0.441 120 Y N 1.230 121.640 120.300 0.183 0.000 2.536 120 Y HA 0.950 5.500 4.550 0.000 0.000 0.347 120 Y C -0.140 175.707 175.900 -0.087 0.000 1.000 120 Y CA -1.089 56.995 58.100 -0.028 0.000 1.051 120 Y CB 1.477 39.709 38.460 -0.380 0.000 1.259 120 Y HN 1.017 nan 8.280 nan 0.000 0.468 121 A N 2.515 125.266 122.820 -0.116 0.000 2.301 121 A HA 0.811 5.131 4.320 0.000 0.000 0.312 121 A C -0.356 177.187 177.584 -0.068 0.000 1.182 121 A CA -0.183 51.659 52.037 -0.325 0.000 0.826 121 A CB 0.589 19.147 19.000 -0.737 0.000 1.134 121 A HN 0.890 nan 8.150 nan 0.000 0.501 155 M N 1.381 120.732 119.600 -0.414 0.000 2.213 155 M HA -0.004 4.477 4.480 0.000 0.000 0.263 155 M C 2.217 178.423 176.300 -0.156 0.000 1.062 155 M CA 1.445 56.602 55.300 -0.238 0.000 1.105 155 M CB -0.963 31.439 32.600 -0.331 0.000 1.385 155 M HN 0.440 nan 8.290 nan 0.000 0.417 156 R N 0.261 120.659 120.500 -0.170 0.000 2.104 156 R HA -0.088 4.252 4.340 0.000 0.000 0.219 156 R C -0.067 176.182 176.300 -0.086 0.000 1.150 156 R CA 1.396 57.426 56.100 -0.116 0.000 0.900 156 R CB 0.018 30.248 30.300 -0.116 0.000 0.804 156 R HN 0.123 nan 8.270 nan 0.000 0.448 157 D N -1.286 119.064 120.400 -0.083 0.000 2.336 157 D HA 0.269 4.909 4.640 0.000 0.000 0.248 157 D C -0.222 176.036 176.300 -0.071 0.000 1.326 157 D CA -0.038 53.922 54.000 -0.067 0.000 0.973 157 D CB 1.793 42.562 40.800 -0.053 0.000 1.255 157 D HN 0.363 nan 8.370 nan 0.000 0.558 158 A N 2.311 125.081 122.820 -0.083 0.000 2.015 158 A HA 0.093 4.413 4.320 0.000 0.000 0.219 158 A C 1.986 179.514 177.584 -0.092 0.000 1.163 158 A CA 1.618 53.595 52.037 -0.101 0.000 0.646 158 A CB -0.332 18.563 19.000 -0.174 0.000 0.806 158 A HN 0.550 nan 8.150 nan 0.000 0.448 159 G N -0.469 108.288 108.800 -0.072 0.000 2.422 159 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 159 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 159 G C 1.491 176.367 174.900 -0.039 0.000 1.146 159 G CA 1.188 46.258 45.100 -0.049 0.000 0.769 159 G HN 0.289 nan 8.290 nan 0.000 0.547 160 V N 0.727 120.618 119.914 -0.039 0.000 2.295 160 V HA -0.135 3.985 4.120 0.000 0.000 0.246 160 V C 2.687 178.761 176.094 -0.033 0.000 1.049 160 V CA 1.670 63.951 62.300 -0.032 0.000 1.024 160 V CB -0.467 31.336 31.823 -0.033 0.000 0.648 160 V HN 0.366 nan 8.190 nan 0.000 0.447 161 L N 1.015 122.211 121.223 -0.046 0.000 2.042 161 L HA -0.160 4.181 4.340 0.000 0.000 0.210 161 L C 2.438 179.280 176.870 -0.047 0.000 1.076 161 L CA 2.477 57.287 54.840 -0.050 0.000 0.749 161 L CB -0.912 41.109 42.059 -0.063 0.000 0.893 161 L HN 0.237 nan 8.230 nan 0.000 0.432 162 A N -0.990 121.798 122.820 -0.054 0.000 1.978 162 A HA -0.212 4.108 4.320 0.000 0.000 0.220 162 A C 2.162 179.739 177.584 -0.012 0.000 1.170 162 A CA 1.817 53.829 52.037 -0.043 0.000 0.636 162 A CB -0.571 18.399 19.000 -0.050 0.000 0.810 162 A HN 0.642 nan 8.150 nan 0.000 0.448 163 E N 0.277 120.471 120.200 -0.010 0.000 2.047 163 E HA -0.128 4.222 4.350 0.000 0.000 0.191 163 E C 2.397 179.008 176.600 0.017 0.000 0.987 163 E CA 1.503 57.906 56.400 0.003 0.000 0.799 163 E CB -0.258 29.441 29.700 -0.002 0.000 0.752 163 E HN 0.767 nan 8.360 nan 0.000 0.449 164 S N 1.480 117.189 115.700 0.015 0.000 2.383 164 S HA -0.079 4.391 4.470 0.000 0.000 0.227 164 S C 2.227 176.874 174.600 0.078 0.000 1.026 164 S CA 0.660 58.880 58.200 0.033 0.000 0.981 164 S CB -0.435 62.777 63.200 0.020 0.000 0.818 164 S HN 0.124 nan 8.310 nan 0.000 0.472 165 L N 1.150 122.420 121.223 0.078 0.000 2.056 165 L HA -0.038 4.302 4.340 0.000 0.000 0.207 165 L C 2.593 179.591 176.870 0.215 0.000 1.078 165 L CA 0.759 55.706 54.840 0.179 0.000 0.749 165 L CB -0.763 41.320 42.059 0.040 0.000 0.901 165 L HN 0.208 nan 8.230 nan 0.000 0.433 166 V N 0.277 120.254 119.914 0.105 0.000 2.295 166 V HA -0.319 3.801 4.120 0.000 0.000 0.246 166 V C 2.806 178.934 176.094 0.057 0.000 1.049 166 V CA 1.908 64.253 62.300 0.075 0.000 1.024 166 V CB -0.914 30.934 31.823 0.041 0.000 0.648 166 V HN 0.486 nan 8.190 nan 0.000 0.447 167 A N -0.455 122.395 122.820 0.049 0.000 1.883 167 A HA -0.285 4.035 4.320 0.000 0.000 0.217 167 A C 2.118 179.715 177.584 0.023 0.000 1.186 167 A CA 2.057 54.112 52.037 0.031 0.000 0.624 167 A CB -0.588 18.429 19.000 0.027 0.000 0.822 167 A HN 0.626 nan 8.150 nan 0.000 0.444 168 E N -1.752 118.480 120.200 0.053 0.000 2.472 168 E HA 0.144 4.495 4.350 0.000 0.000 0.200 168 E C 1.141 177.656 176.600 -0.142 0.000 1.046 168 E CA 0.384 56.786 56.400 0.003 0.000 0.871 168 E CB -0.215 29.560 29.700 0.125 0.000 0.806 168 E HN 0.830 nan 8.360 nan 0.000 0.533 169 G N 0.415 109.167 108.800 -0.079 0.000 2.141 169 G HA2 -0.274 3.686 3.960 0.000 0.000 0.231 169 G HA3 -0.274 3.686 3.960 0.000 0.000 0.231 169 G C -0.338 174.480 174.900 -0.138 0.000 0.984 169 G CA -0.316 44.715 45.100 -0.115 0.000 0.660 169 G HN 0.199 nan 8.290 nan 0.000 0.525 170 Y N 0.410 120.728 120.300 0.029 0.000 2.544 170 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 170 Y C 1.723 177.654 175.900 0.051 0.000 1.136 170 Y CA 0.606 58.733 58.100 0.045 0.000 1.417 170 Y CB 1.140 39.614 38.460 0.024 0.000 1.229 170 Y HN 0.229 nan 8.280 nan 0.000 0.532 171 A N 3.136 126.105 122.820 0.248 0.000 2.016 171 A HA 0.414 4.734 4.320 0.000 0.000 0.217 171 A C 1.062 178.712 177.584 0.110 0.000 1.162 171 A CA 1.145 53.306 52.037 0.207 0.000 0.662 171 A CB -0.177 19.017 19.000 0.322 0.000 0.812 171 A HN 0.701 nan 8.150 nan 0.000 0.450 172 A N -0.765 122.076 122.820 0.035 0.000 2.527 172 A HA 0.779 5.099 4.320 0.000 0.000 0.293 172 A C -0.527 176.962 177.584 -0.158 0.000 1.117 172 A CA -0.332 51.575 52.037 -0.216 0.000 0.723 172 A CB 0.893 19.473 19.000 -0.700 0.000 1.313 172 A HN 0.758 nan 8.150 nan 0.000 0.411 173 M N -0.017 119.435 119.600 -0.247 0.000 2.484 173 M HA 0.736 5.216 4.480 0.000 0.000 0.289 173 M C -1.143 175.000 176.300 -0.262 0.000 1.206 173 M CA -0.607 54.577 55.300 -0.193 0.000 0.892 173 M CB 2.178 34.671 32.600 -0.179 0.000 1.712 173 M HN 0.546 nan 8.290 nan 0.000 0.462 174 K N 3.590 123.904 120.400 -0.144 0.000 2.345 174 K HA 0.807 5.127 4.320 0.000 0.000 0.255 174 K C -1.474 175.001 176.600 -0.208 0.000 0.934 174 K CA -0.731 55.479 56.287 -0.127 0.000 0.801 174 K CB 1.914 34.467 32.500 0.088 0.000 1.137 174 K HN 0.877 nan 8.250 nan 0.000 0.424 175 I N 0.476 120.812 120.570 -0.390 0.000 2.828 175 I HA 0.674 4.844 4.170 0.000 0.000 0.302 175 I C -1.566 174.220 176.117 -0.552 0.000 1.101 175 I CA -1.104 59.561 61.300 -1.058 0.000 1.031 175 I CB 1.712 38.809 38.000 -1.505 0.000 1.231 175 I HN 0.873 nan 8.210 nan 0.000 0.427 176 W N 3.303 124.140 121.300 -0.772 0.000 1.890 176 W HA 0.575 5.236 4.660 0.000 0.000 0.293 176 W C -2.725 173.873 176.519 0.131 0.000 0.895 176 W CA -1.722 55.567 57.345 -0.092 0.000 1.968 176 W CB 0.019 29.546 29.460 0.111 0.000 2.198 176 W HN 0.260 nan 8.180 nan 0.000 0.401 177 P HA 0.076 nan 4.420 nan 0.000 0.249 177 P C 0.501 177.773 177.300 -0.047 0.000 1.229 177 P CA 0.571 63.684 63.100 0.022 0.000 0.788 177 P CB -0.031 31.527 31.700 -0.236 0.000 1.072 178 F N -0.090 120.094 119.950 0.389 0.000 2.749 178 F HA 0.098 4.626 4.527 0.000 0.000 0.300 178 F C 1.722 177.832 175.800 0.517 0.000 1.103 178 F CA 0.069 58.393 58.000 0.541 0.000 1.342 178 F CB -0.269 39.046 39.000 0.524 0.000 1.098 178 F HN -0.180 nan 8.300 nan 0.000 0.586 179 D N 0.752 121.457 120.400 0.509 0.000 2.104 179 D HA -0.198 4.442 4.640 0.000 0.000 0.194 179 D C 1.774 178.152 176.300 0.131 0.000 0.994 179 D CA 1.575 55.789 54.000 0.355 0.000 0.830 179 D CB -0.258 40.788 40.800 0.410 0.000 0.959 179 D HN 0.116 nan 8.370 nan 0.000 0.452 180 D N -0.581 119.793 120.400 -0.044 0.000 2.182 180 D HA -0.128 4.512 4.640 0.000 0.000 0.201 180 D C 1.934 178.177 176.300 -0.095 0.000 0.986 180 D CA 0.528 54.430 54.000 -0.164 0.000 0.847 180 D CB -0.335 40.280 40.800 -0.308 0.000 0.942 180 D HN 0.336 nan 8.370 nan 0.000 0.467 181 F N 1.180 121.299 119.950 0.280 0.000 2.293 181 F HA -0.070 4.457 4.527 0.000 0.000 0.300 181 F C 2.483 178.442 175.800 0.266 0.000 1.086 181 F CA 0.537 58.742 58.000 0.342 0.000 1.375 181 F CB -0.268 39.027 39.000 0.492 0.000 1.045 181 F HN -0.086 nan 8.300 nan 0.000 0.516 182 A N 0.043 122.907 122.820 0.073 0.000 2.121 182 A HA -0.150 4.170 4.320 0.000 0.000 0.218 182 A C 2.242 179.684 177.584 -0.236 0.000 1.154 182 A CA 1.534 53.223 52.037 -0.581 0.000 0.679 182 A CB -0.882 17.387 19.000 -1.217 0.000 0.795 182 A HN 0.404 nan 8.150 nan 0.000 0.458 183 S N -0.143 115.513 115.700 -0.074 0.000 2.461 183 S HA -0.021 4.449 4.470 0.000 0.000 0.228 183 S C 1.765 176.381 174.600 0.027 0.000 1.005 183 S CA 0.906 59.084 58.200 -0.037 0.000 0.942 183 S CB -0.658 62.528 63.200 -0.024 0.000 0.776 183 S HN 0.503 nan 8.310 nan 0.000 0.514 184 I N 1.124 121.752 120.570 0.097 0.000 2.113 184 I HA -0.019 4.152 4.170 0.000 0.000 0.238 184 I C 1.361 177.549 176.117 0.118 0.000 1.070 184 I CA 1.261 62.640 61.300 0.131 0.000 1.332 184 I CB -0.362 37.759 38.000 0.203 0.000 1.044 184 I HN 0.396 nan 8.210 nan 0.000 0.402 185 T N -0.278 114.356 114.554 0.134 0.000 3.159 185 T HA 0.265 4.615 4.350 0.000 0.000 0.343 185 T C -2.408 172.322 174.700 0.051 0.000 1.364 185 T CA -1.159 61.011 62.100 0.116 0.000 1.102 185 T CB 1.883 70.880 68.868 0.216 0.000 1.263 185 T HN -0.159 nan 8.240 nan 0.000 0.477 186 P HA 0.157 nan 4.420 nan 0.000 0.245 186 P C 0.648 177.865 177.300 -0.138 0.000 1.206 186 P CA 0.504 63.362 63.100 -0.405 0.000 0.781 186 P CB 0.041 31.369 31.700 -0.620 0.000 0.994 187 H N -2.109 117.137 119.070 0.295 0.000 2.586 187 H HA 0.234 4.790 4.556 0.000 0.000 0.273 187 H C -0.045 175.528 175.328 0.408 0.000 0.997 187 H CA 0.162 56.394 56.048 0.306 0.000 1.177 187 H CB 0.350 30.237 29.762 0.209 0.000 1.471 187 H HN 0.296 nan 8.280 nan 0.000 0.538 188 H N -0.140 119.138 119.070 0.346 0.000 3.079 188 H HA 0.448 5.004 4.556 0.000 0.000 0.356 188 H C -1.776 173.661 175.328 0.181 0.000 1.221 188 H CA -0.685 55.510 56.048 0.246 0.000 1.185 188 H CB 1.734 31.672 29.762 0.293 0.000 1.882 188 H HN 0.081 nan 8.280 nan 0.000 0.543 189 I N 3.992 124.138 120.570 -0.707 0.000 2.499 189 I HA 0.374 4.544 4.170 0.000 0.000 0.288 189 I C -0.567 175.119 176.117 -0.719 0.000 1.048 189 I CA -0.497 60.462 61.300 -0.569 0.000 1.062 189 I CB 1.367 39.001 38.000 -0.609 0.000 1.238 189 I HN 0.830 nan 8.210 nan 0.000 0.426 190 S N 6.496 121.944 115.700 -0.420 0.000 2.573 190 S HA 0.178 4.649 4.470 0.000 0.000 0.277 190 S C 1.151 175.639 174.600 -0.188 0.000 1.346 190 S CA -0.567 57.511 58.200 -0.202 0.000 1.034 190 S CB 1.229 64.393 63.200 -0.060 0.000 0.879 190 S HN 0.739 nan 8.310 nan 0.000 0.528 191 L N 1.376 122.549 121.223 -0.083 0.000 2.131 191 L HA -0.104 4.236 4.340 0.000 0.000 0.210 191 L C 3.108 179.933 176.870 -0.076 0.000 1.092 191 L CA 1.707 56.507 54.840 -0.067 0.000 0.759 191 L CB -0.948 41.103 42.059 -0.013 0.000 0.903 191 L HN 1.042 nan 8.230 nan 0.000 0.435 192 T N -2.106 112.403 114.554 -0.075 0.000 2.851 192 T HA -0.155 4.195 4.350 0.000 0.000 0.262 192 T C 1.560 176.168 174.700 -0.154 0.000 1.043 192 T CA 1.289 63.346 62.100 -0.072 0.000 1.140 192 T CB -0.068 68.782 68.868 -0.030 0.000 0.872 192 T HN 0.217 nan 8.240 nan 0.000 0.446 193 D N 0.892 121.120 120.400 -0.287 0.000 2.144 193 D HA -0.024 4.616 4.640 0.000 0.000 0.200 193 D C 2.089 178.004 176.300 -0.641 0.000 0.978 193 D CA 0.748 54.327 54.000 -0.703 0.000 0.833 193 D CB -0.435 39.781 40.800 -0.973 0.000 0.961 193 D HN 0.351 nan 8.370 nan 0.000 0.470 194 L N 1.595 122.627 121.223 -0.317 0.000 1.989 194 L HA -0.194 4.146 4.340 0.000 0.000 0.211 194 L C 2.144 179.042 176.870 0.046 0.000 1.071 194 L CA 1.906 56.705 54.840 -0.070 0.000 0.749 194 L CB -0.453 41.533 42.059 -0.121 0.000 0.890 194 L HN -0.142 nan 8.230 nan 0.000 0.431 195 K N -0.813 119.575 120.400 -0.019 0.000 2.074 195 K HA -0.233 4.088 4.320 0.000 0.000 0.209 195 K C 1.753 178.366 176.600 0.022 0.000 1.048 195 K CA 1.972 58.270 56.287 0.018 0.000 0.926 195 K CB -0.229 32.274 32.500 0.006 0.000 0.713 195 K HN 0.434 nan 8.250 nan 0.000 0.444 196 D N -0.353 120.047 120.400 0.001 0.000 2.117 196 D HA -0.117 4.523 4.640 0.000 0.000 0.197 196 D C 1.830 178.163 176.300 0.056 0.000 0.987 196 D CA 1.440 55.475 54.000 0.059 0.000 0.829 196 D CB -0.550 40.346 40.800 0.160 0.000 0.961 196 D HN 0.485 nan 8.370 nan 0.000 0.460 197 G N 0.475 109.299 108.800 0.040 0.000 2.432 197 G HA2 -0.174 3.787 3.960 0.000 0.000 0.219 197 G HA3 -0.174 3.787 3.960 0.000 0.000 0.219 197 G C 1.674 176.377 174.900 -0.329 0.000 1.135 197 G CA 0.226 45.106 45.100 -0.366 0.000 0.767 197 G HN 0.268 nan 8.290 nan 0.000 0.550 198 L N -0.037 121.191 121.223 0.008 0.000 2.313 198 L HA 0.067 4.407 4.340 0.000 0.000 0.214 198 L C 2.686 179.529 176.870 -0.045 0.000 1.119 198 L CA 0.212 55.083 54.840 0.051 0.000 0.809 198 L CB -0.205 41.863 42.059 0.015 0.000 0.933 198 L HN 0.051 nan 8.230 nan 0.000 0.449 199 E N 0.596 120.772 120.200 -0.040 0.000 2.065 199 E HA -0.221 4.129 4.350 0.000 0.000 0.201 199 E C -0.220 176.316 176.600 -0.106 0.000 1.016 199 E CA 1.707 58.078 56.400 -0.049 0.000 0.818 199 E CB -1.701 27.983 29.700 -0.028 0.000 0.749 199 E HN 0.358 nan 8.360 nan 0.000 0.453 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 1.279 178.337 177.300 -0.403 0.000 1.148 200 P CA 1.175 64.086 63.100 -0.315 0.000 0.828 200 P CB -0.216 31.212 31.700 -0.454 0.000 0.783 201 F N -0.854 118.915 119.950 -0.302 0.000 2.206 201 F HA -0.025 4.502 4.527 0.000 0.000 0.298 201 F C 2.696 178.373 175.800 -0.206 0.000 1.090 201 F CA 1.047 58.840 58.000 -0.345 0.000 1.323 201 F CB -0.723 37.883 39.000 -0.656 0.000 1.028 201 F HN -0.231 nan 8.300 nan 0.000 0.492 202 R N 0.933 121.404 120.500 -0.049 0.000 2.081 202 R HA -0.151 4.189 4.340 0.000 0.000 0.235 202 R C 2.100 178.458 176.300 0.096 0.000 1.131 202 R CA 1.480 57.689 56.100 0.181 0.000 0.960 202 R CB -0.117 30.292 30.300 0.180 0.000 0.856 202 R HN 0.222 nan 8.270 nan 0.000 0.436 203 K N 0.080 120.485 120.400 0.009 0.000 2.057 203 K HA -0.115 4.205 4.320 0.000 0.000 0.207 203 K C 2.116 178.707 176.600 -0.014 0.000 1.049 203 K CA 1.531 57.811 56.287 -0.012 0.000 0.931 203 K CB -0.159 32.312 32.500 -0.049 0.000 0.714 203 K HN 0.183 nan 8.250 nan 0.000 0.440 204 I N 0.978 121.523 120.570 -0.041 0.000 2.127 204 I HA -0.304 3.866 4.170 0.000 0.000 0.241 204 I C 2.407 178.536 176.117 0.021 0.000 1.075 204 I CA 1.217 62.497 61.300 -0.034 0.000 1.334 204 I CB -0.164 37.789 38.000 -0.078 0.000 1.040 204 I HN 0.100 nan 8.210 nan 0.000 0.405 205 R N 0.720 121.267 120.500 0.078 0.000 2.115 205 R HA -0.011 4.329 4.340 0.000 0.000 0.230 205 R C 2.258 178.596 176.300 0.064 0.000 1.111 205 R CA 1.354 57.510 56.100 0.093 0.000 0.976 205 R CB -0.869 29.529 30.300 0.164 0.000 0.870 205 R HN 0.400 nan 8.270 nan 0.000 0.445 206 A N 0.886 123.743 122.820 0.061 0.000 1.898 206 A HA 0.011 4.331 4.320 0.000 0.000 0.216 206 A C 2.290 179.888 177.584 0.024 0.000 1.181 206 A CA 1.641 53.703 52.037 0.041 0.000 0.620 206 A CB -0.384 18.641 19.000 0.041 0.000 0.819 206 A HN 0.311 nan 8.150 nan 0.000 0.442 207 A N -0.648 122.182 122.820 0.016 0.000 1.935 207 A HA 0.215 4.535 4.320 0.000 0.000 0.214 207 A C 1.756 179.345 177.584 0.007 0.000 1.178 207 A CA 1.821 53.862 52.037 0.006 0.000 0.640 207 A CB -0.398 18.599 19.000 -0.005 0.000 0.825 207 A HN 1.193 nan 8.150 nan 0.000 0.447 208 V N -4.826 115.094 119.914 0.011 0.000 3.337 208 V HA 0.556 4.676 4.120 0.000 0.000 0.307 208 V C 1.229 177.334 176.094 0.017 0.000 1.505 208 V CA 0.279 62.586 62.300 0.011 0.000 1.072 208 V CB -0.970 30.857 31.823 0.006 0.000 0.929 208 V HN 1.271 nan 8.190 nan 0.000 0.455 209 G N 2.048 110.862 108.800 0.023 0.000 2.672 209 G HA2 -0.362 3.599 3.960 0.000 0.000 0.324 209 G HA3 -0.362 3.599 3.960 0.000 0.000 0.324 209 G C 0.596 175.513 174.900 0.027 0.000 1.286 209 G CA 1.141 46.257 45.100 0.027 0.000 1.004 209 G HN 0.580 nan 8.290 nan 0.000 0.548 210 Q N 0.625 120.439 119.800 0.023 0.000 2.247 210 Q HA 0.189 4.530 4.340 0.000 0.000 0.205 210 Q C 2.372 178.385 176.000 0.022 0.000 0.896 210 Q CA 0.171 55.987 55.803 0.023 0.000 0.950 210 Q CB 0.431 29.182 28.738 0.021 0.000 1.054 210 Q HN 0.648 nan 8.270 nan 0.000 0.482 211 R N -0.195 120.317 120.500 0.020 0.000 2.275 211 R HA 0.230 4.570 4.340 0.000 0.000 0.199 211 R C 0.647 176.962 176.300 0.025 0.000 0.989 211 R CA 0.411 56.525 56.100 0.022 0.000 1.016 211 R CB 0.616 30.928 30.300 0.020 0.000 0.918 211 R HN 0.124 nan 8.270 nan 0.000 0.473 212 I N 0.395 120.973 120.570 0.014 0.000 2.769 212 I HA 0.160 4.330 4.170 0.000 0.000 0.298 212 I C -0.805 175.296 176.117 -0.027 0.000 1.128 212 I CA -0.917 60.384 61.300 0.002 0.000 1.031 212 I CB 2.123 40.118 38.000 -0.008 0.000 1.235 212 I HN -0.102 nan 8.210 nan 0.000 0.423 213 E N 6.418 126.579 120.200 -0.064 0.000 2.366 213 E HA 0.396 4.746 4.350 0.000 0.000 0.266 213 E C -0.912 175.566 176.600 -0.203 0.000 1.051 213 E CA -0.139 56.180 56.400 -0.136 0.000 0.884 213 E CB 1.553 31.124 29.700 -0.215 0.000 1.006 213 E HN 0.385 nan 8.360 nan 0.000 0.417 214 I N 2.098 122.560 120.570 -0.180 0.000 2.441 214 I HA 0.328 4.498 4.170 0.000 0.000 0.295 214 I C -0.215 175.723 176.117 -0.299 0.000 0.994 214 I CA -0.832 60.357 61.300 -0.184 0.000 1.144 214 I CB 1.148 39.164 38.000 0.025 0.000 1.314 214 I HN 0.201 nan 8.210 nan 0.000 0.445 215 M N 5.673 125.036 119.600 -0.395 0.000 2.311 215 M HA 0.358 4.838 4.480 0.000 0.000 0.325 215 M C -0.778 175.468 176.300 -0.090 0.000 1.061 215 M CA -0.208 54.802 55.300 -0.483 0.000 0.957 215 M CB 1.879 33.908 32.600 -0.952 0.000 1.646 215 M HN 0.608 nan 8.290 nan 0.000 0.434 216 C N 3.176 122.527 119.300 0.085 0.000 2.273 216 C HA 0.627 5.087 4.460 0.000 0.000 0.328 216 C C -0.142 174.987 174.990 0.233 0.000 1.275 216 C CA -0.376 58.800 59.018 0.262 0.000 1.704 216 C CB -0.174 27.733 27.740 0.277 0.000 2.326 216 C HN 0.923 nan 8.230 nan 0.000 0.517 217 E N 4.250 124.590 120.200 0.233 0.000 2.134 217 E HA 0.378 4.728 4.350 0.000 0.000 0.278 217 E C -0.048 176.643 176.600 0.152 0.000 0.959 217 E CA -0.162 56.316 56.400 0.130 0.000 0.783 217 E CB 0.696 30.400 29.700 0.005 0.000 1.095 217 E HN 0.789 nan 8.360 nan 0.000 0.399 218 L N 3.535 124.843 121.223 0.142 0.000 2.640 218 L HA 0.206 4.546 4.340 0.000 0.000 0.230 218 L C 0.143 177.158 176.870 0.242 0.000 1.123 218 L CA -0.092 54.920 54.840 0.287 0.000 0.900 218 L CB -0.382 41.870 42.059 0.320 0.000 1.146 218 L HN 0.889 nan 8.230 nan 0.000 0.484 219 H N -0.627 118.520 119.070 0.129 0.000 2.921 219 H HA -0.227 4.329 4.556 0.000 0.000 0.281 219 H C 0.782 176.104 175.328 -0.010 0.000 1.165 219 H CA 0.268 56.329 56.048 0.023 0.000 1.151 219 H CB -1.173 28.569 29.762 -0.033 0.000 1.311 219 H HN 0.369 nan 8.280 nan 0.000 0.361 220 S N -1.644 114.123 115.700 0.111 0.000 3.635 220 S HA -0.227 4.243 4.470 0.000 0.000 0.328 220 S C 1.193 175.780 174.600 -0.022 0.000 1.135 220 S CA 0.842 59.069 58.200 0.044 0.000 0.942 220 S CB -1.258 61.948 63.200 0.010 0.000 0.930 220 S HN 0.537 nan 8.310 nan 0.000 0.512 221 L N -1.754 119.423 121.223 -0.076 0.000 2.513 221 L HA 0.243 4.583 4.340 0.000 0.000 0.222 221 L C 0.716 177.269 176.870 -0.528 0.000 1.096 221 L CA 0.525 55.137 54.840 -0.380 0.000 0.857 221 L CB 0.207 41.904 42.059 -0.603 0.000 1.026 221 L HN 0.428 nan 8.230 nan 0.000 0.469 222 W N -0.515 120.765 121.300 -0.034 0.000 2.627 222 W HA 0.588 5.248 4.660 0.000 0.000 0.339 222 W C 0.773 177.262 176.519 -0.050 0.000 1.058 222 W CA -0.823 56.479 57.345 -0.072 0.000 1.223 222 W CB 0.973 30.392 29.460 -0.070 0.000 1.389 222 W HN -0.192 nan 8.180 nan 0.000 0.541 223 G N -0.071 108.878 108.800 0.248 0.000 2.653 223 G HA2 0.267 4.227 3.960 0.000 0.000 0.265 223 G HA3 0.267 4.227 3.960 0.000 0.000 0.265 223 G C 1.019 176.046 174.900 0.212 0.000 1.237 223 G CA 0.194 45.461 45.100 0.278 0.000 0.946 223 G HN 0.586 nan 8.290 nan 0.000 0.522 224 T N -2.457 112.208 114.554 0.184 0.000 2.746 224 T HA -0.255 4.095 4.350 0.000 0.000 0.267 224 T C 1.993 176.758 174.700 0.109 0.000 1.039 224 T CA 2.098 64.271 62.100 0.122 0.000 1.142 224 T CB -0.471 68.463 68.868 0.110 0.000 0.866 224 T HN 0.716 nan 8.240 nan 0.000 0.444 225 H N 2.184 121.302 119.070 0.080 0.000 2.333 225 H HA 0.374 4.930 4.556 0.000 0.000 0.302 225 H C 2.398 177.716 175.328 -0.017 0.000 1.075 225 H CA 1.520 57.596 56.048 0.046 0.000 1.348 225 H CB -0.932 28.883 29.762 0.087 0.000 1.393 225 H HN 0.387 nan 8.280 nan 0.000 0.509 226 A N 1.496 123.966 122.820 -0.583 0.000 1.908 226 A HA -0.081 4.239 4.320 0.000 0.000 0.218 226 A C 2.695 179.919 177.584 -0.600 0.000 1.181 226 A CA 2.146 53.751 52.037 -0.720 0.000 0.627 226 A CB -1.514 17.219 19.000 -0.445 0.000 0.818 226 A HN 0.703 nan 8.150 nan 0.000 0.445 227 A N -0.182 122.456 122.820 -0.303 0.000 1.883 227 A HA 0.124 4.444 4.320 0.000 0.000 0.217 227 A C 2.507 179.952 177.584 -0.233 0.000 1.186 227 A CA 2.252 54.145 52.037 -0.240 0.000 0.624 227 A CB -1.045 17.935 19.000 -0.032 0.000 0.822 227 A HN 1.131 nan 8.150 nan 0.000 0.444 228 A N -0.508 122.220 122.820 -0.154 0.000 1.969 228 A HA -0.113 4.207 4.320 0.000 0.000 0.218 228 A C 2.211 179.706 177.584 -0.149 0.000 1.169 228 A CA 1.672 53.647 52.037 -0.105 0.000 0.635 228 A CB -0.443 18.544 19.000 -0.022 0.000 0.810 228 A HN 0.603 nan 8.150 nan 0.000 0.445 229 R N -0.061 120.300 120.500 -0.231 0.000 2.062 229 R HA -0.041 4.299 4.340 0.000 0.000 0.231 229 R C 1.910 178.027 176.300 -0.305 0.000 1.136 229 R CA 1.677 57.636 56.100 -0.235 0.000 0.948 229 R CB -0.443 29.672 30.300 -0.308 0.000 0.845 229 R HN 0.483 nan 8.270 nan 0.000 0.430 230 I N 0.601 120.881 120.570 -0.483 0.000 2.118 230 I HA -0.420 3.750 4.170 0.000 0.000 0.241 230 I C 2.580 178.473 176.117 -0.374 0.000 1.070 230 I CA 1.404 62.348 61.300 -0.594 0.000 1.327 230 I CB -0.462 36.960 38.000 -0.964 0.000 1.034 230 I HN 0.373 nan 8.210 nan 0.000 0.405 231 C N 0.769 119.902 119.300 -0.278 0.000 2.413 231 C HA -0.185 4.275 4.460 0.000 0.000 0.276 231 C C 2.582 177.501 174.990 -0.119 0.000 1.236 231 C CA 1.541 60.460 59.018 -0.164 0.000 1.735 231 C CB -1.710 25.966 27.740 -0.106 0.000 2.031 231 C HN 0.552 nan 8.230 nan 0.000 0.474 232 N N 0.942 119.577 118.700 -0.109 0.000 2.104 232 N HA -0.125 4.615 4.740 0.000 0.000 0.190 232 N C 1.762 177.234 175.510 -0.063 0.000 1.024 232 N CA 1.371 54.378 53.050 -0.072 0.000 0.853 232 N CB -0.229 38.223 38.487 -0.058 0.000 1.008 232 N HN 0.545 nan 8.380 nan 0.000 0.424 233 A N 0.639 123.410 122.820 -0.080 0.000 2.067 233 A HA 0.000 4.320 4.320 0.000 0.000 0.219 233 A C 1.905 179.517 177.584 0.046 0.000 1.158 233 A CA 0.783 52.806 52.037 -0.023 0.000 0.661 233 A CB -0.363 18.614 19.000 -0.039 0.000 0.801 233 A HN 0.220 nan 8.150 nan 0.000 0.452 234 L N -1.055 120.146 121.223 -0.037 0.000 2.554 234 L HA -0.011 4.329 4.340 0.000 0.000 0.226 234 L C 2.800 179.690 176.870 0.033 0.000 1.137 234 L CA 0.396 55.223 54.840 -0.023 0.000 0.863 234 L CB -0.348 41.583 42.059 -0.213 0.000 0.985 234 L HN 0.439 nan 8.230 nan 0.000 0.451 235 A N 0.391 123.201 122.820 -0.017 0.000 1.892 235 A HA -0.260 4.060 4.320 0.000 0.000 0.218 235 A C 1.877 179.406 177.584 -0.092 0.000 1.188 235 A CA 2.101 54.112 52.037 -0.043 0.000 0.631 235 A CB -0.432 18.539 19.000 -0.048 0.000 0.822 235 A HN 0.334 nan 8.150 nan 0.000 0.447 236 D N -1.461 118.814 120.400 -0.208 0.000 2.263 236 D HA -0.121 4.520 4.640 0.000 0.000 0.208 236 D C 1.144 177.160 176.300 -0.473 0.000 0.971 236 D CA 1.132 54.892 54.000 -0.400 0.000 0.867 236 D CB -0.299 40.134 40.800 -0.613 0.000 0.929 236 D HN 0.694 nan 8.370 nan 0.000 0.492 237 Y N -0.170 120.105 120.300 -0.043 0.000 2.490 237 Y HA 0.267 4.817 4.550 0.000 0.000 0.281 237 Y C 1.746 177.639 175.900 -0.011 0.000 1.174 237 Y CA 0.090 58.182 58.100 -0.014 0.000 1.295 237 Y CB -0.053 38.398 38.460 -0.014 0.000 1.062 237 Y HN -0.095 nan 8.280 nan 0.000 0.522 238 G N 1.651 110.479 108.800 0.047 0.000 2.366 238 G HA2 -0.265 3.695 3.960 0.000 0.000 0.299 238 G HA3 -0.265 3.695 3.960 0.000 0.000 0.299 238 G C 0.256 175.180 174.900 0.039 0.000 1.020 238 G CA 0.245 45.365 45.100 0.033 0.000 1.026 238 G HN 0.480 nan 8.290 nan 0.000 0.512 239 V N -1.961 117.970 119.914 0.028 0.000 2.999 239 V HA 0.497 4.617 4.120 0.000 0.000 0.307 239 V C 1.790 177.868 176.094 -0.028 0.000 1.084 239 V CA 0.391 62.686 62.300 -0.009 0.000 1.155 239 V CB 1.291 33.094 31.823 -0.034 0.000 0.975 239 V HN 0.653 nan 8.190 nan 0.000 0.490 240 L N 3.590 124.721 121.223 -0.152 0.000 2.023 240 L HA 0.328 4.668 4.340 0.000 0.000 0.205 240 L C 0.542 177.379 176.870 -0.055 0.000 1.073 240 L CA 1.588 56.322 54.840 -0.177 0.000 0.745 240 L CB -0.263 41.515 42.059 -0.468 0.000 0.900 240 L HN 1.031 nan 8.230 nan 0.000 0.435 241 W N -2.406 118.769 121.300 -0.208 0.000 3.118 241 W HA 0.633 5.293 4.660 0.000 0.000 0.328 241 W C -1.788 174.685 176.519 -0.077 0.000 1.239 241 W CA -1.806 55.456 57.345 -0.140 0.000 1.176 241 W CB 0.143 29.379 29.460 -0.372 0.000 1.433 241 W HN -0.309 nan 8.180 nan 0.000 0.562 242 V N 2.370 122.496 119.914 0.354 0.000 2.370 242 V HA 0.322 4.442 4.120 0.000 0.000 0.279 242 V C -0.190 176.057 176.094 0.255 0.000 1.029 242 V CA -0.660 61.794 62.300 0.256 0.000 0.870 242 V CB 0.865 32.754 31.823 0.110 0.000 0.984 242 V HN 0.648 nan 8.190 nan 0.000 0.451 243 E N 3.369 123.733 120.200 0.273 0.000 2.197 243 E HA 0.304 4.654 4.350 0.000 0.000 0.281 243 E C -0.681 175.962 176.600 0.071 0.000 0.995 243 E CA -0.536 55.931 56.400 0.113 0.000 0.808 243 E CB 0.728 30.538 29.700 0.185 0.000 1.093 243 E HN 0.742 nan 8.360 nan 0.000 0.394 244 D N 4.616 125.028 120.400 0.020 0.000 2.735 244 D HA -0.149 4.491 4.640 0.000 0.000 0.235 244 D C -1.897 174.449 176.300 0.077 0.000 1.175 244 D CA 0.481 54.499 54.000 0.030 0.000 0.683 244 D CB -0.477 40.340 40.800 0.028 0.000 1.008 244 D HN 0.462 nan 8.370 nan 0.000 0.416 245 P HA -0.077 nan 4.420 nan 0.000 0.221 245 P C 0.720 178.109 177.300 0.147 0.000 1.150 245 P CA 0.594 63.763 63.100 0.114 0.000 0.800 245 P CB 0.580 32.313 31.700 0.054 0.000 0.787 246 I N 0.051 120.675 120.570 0.090 0.000 2.412 246 I HA 0.344 4.514 4.170 0.000 0.000 0.296 246 I C 0.382 176.530 176.117 0.052 0.000 0.987 246 I CA -1.593 59.758 61.300 0.084 0.000 1.180 246 I CB 1.432 39.463 38.000 0.052 0.000 1.340 246 I HN -0.157 nan 8.210 nan 0.000 0.455 247 A N 7.493 130.342 122.820 0.047 0.000 2.415 247 A HA 0.410 4.730 4.320 0.000 0.000 0.309 247 A C 0.228 177.822 177.584 0.017 0.000 1.356 247 A CA -0.327 51.714 52.037 0.007 0.000 0.998 247 A CB 0.007 18.990 19.000 -0.028 0.000 1.145 247 A HN 0.713 nan 8.150 nan 0.000 0.545 248 K N 1.831 122.228 120.400 -0.006 0.000 2.303 248 K HA 0.467 4.787 4.320 0.000 0.000 0.233 248 K C 0.378 176.958 176.600 -0.032 0.000 1.046 248 K CA -1.079 55.193 56.287 -0.026 0.000 0.895 248 K CB 0.963 33.434 32.500 -0.049 0.000 1.220 248 K HN 0.563 nan 8.250 nan 0.000 0.470 249 M N 1.904 121.473 119.600 -0.051 0.000 2.618 249 M HA -0.061 4.419 4.480 0.000 0.000 0.240 249 M C 0.754 176.998 176.300 -0.093 0.000 1.123 249 M CA 0.921 56.180 55.300 -0.067 0.000 1.060 249 M CB -0.973 31.579 32.600 -0.081 0.000 1.535 249 M HN 0.550 nan 8.290 nan 0.000 0.507 250 D N -0.862 119.490 120.400 -0.081 0.000 2.348 250 D HA -0.123 4.517 4.640 0.000 0.000 0.216 250 D C 0.658 176.926 176.300 -0.053 0.000 0.970 250 D CA 0.430 54.385 54.000 -0.076 0.000 0.889 250 D CB -0.673 40.086 40.800 -0.069 0.000 0.912 250 D HN 0.106 nan 8.370 nan 0.000 0.524 251 N N 0.898 119.574 118.700 -0.039 0.000 3.050 251 N HA 0.106 4.846 4.740 0.000 0.000 0.289 251 N C 1.024 176.520 175.510 -0.025 0.000 1.209 251 N CA -0.166 52.871 53.050 -0.022 0.000 1.154 251 N CB -0.264 38.221 38.487 -0.003 0.000 1.444 251 N HN 0.221 nan 8.380 nan 0.000 0.529 252 I N 1.877 122.427 120.570 -0.033 0.000 2.226 252 I HA -0.156 4.014 4.170 0.000 0.000 0.245 252 I C -0.689 175.414 176.117 -0.023 0.000 1.100 252 I CA 0.887 62.164 61.300 -0.038 0.000 1.374 252 I CB -0.885 37.089 38.000 -0.044 0.000 1.057 252 I HN 0.294 nan 8.210 nan 0.000 0.413 253 P HA -0.163 nan 4.420 nan 0.000 0.216 253 P C 1.460 178.760 177.300 -0.001 0.000 1.150 253 P CA 1.682 64.779 63.100 -0.006 0.000 0.837 253 P CB 0.006 31.705 31.700 -0.001 0.000 0.786 254 A N -0.668 122.155 122.820 0.004 0.000 1.898 254 A HA -0.130 4.190 4.320 0.000 0.000 0.216 254 A C 2.291 179.881 177.584 0.011 0.000 1.181 254 A CA 1.664 53.710 52.037 0.015 0.000 0.620 254 A CB -1.633 17.383 19.000 0.027 0.000 0.819 254 A HN 0.018 nan 8.150 nan 0.000 0.442 255 V N -0.002 119.912 119.914 0.000 0.000 2.343 255 V HA -0.241 3.879 4.120 0.000 0.000 0.247 255 V C 3.032 179.121 176.094 -0.008 0.000 1.051 255 V CA 1.911 64.208 62.300 -0.005 0.000 1.036 255 V CB -1.308 30.503 31.823 -0.020 0.000 0.654 255 V HN 0.598 nan 8.190 nan 0.000 0.451 256 A N 0.232 123.044 122.820 -0.013 0.000 1.933 256 A HA -0.297 4.023 4.320 0.000 0.000 0.218 256 A C 2.047 179.627 177.584 -0.006 0.000 1.175 256 A CA 2.169 54.197 52.037 -0.014 0.000 0.628 256 A CB -0.674 18.315 19.000 -0.017 0.000 0.814 256 A HN 0.621 nan 8.150 nan 0.000 0.444 257 D N -0.694 119.706 120.400 -0.000 0.000 2.117 257 D HA -0.137 4.503 4.640 0.000 0.000 0.198 257 D C 1.778 178.081 176.300 0.005 0.000 0.982 257 D CA 1.245 55.248 54.000 0.004 0.000 0.828 257 D CB -0.171 40.634 40.800 0.009 0.000 0.967 257 D HN 0.262 nan 8.370 nan 0.000 0.464 258 L N 0.686 121.913 121.223 0.006 0.000 2.017 258 L HA -0.075 4.265 4.340 0.000 0.000 0.208 258 L C 2.348 179.218 176.870 0.001 0.000 1.073 258 L CA 1.751 56.594 54.840 0.004 0.000 0.745 258 L CB -0.641 41.421 42.059 0.005 0.000 0.894 258 L HN -0.043 nan 8.230 nan 0.000 0.432 259 R N -0.713 119.788 120.500 0.001 0.000 2.073 259 R HA -0.191 4.149 4.340 0.000 0.000 0.234 259 R C 2.620 178.921 176.300 0.001 0.000 1.134 259 R CA 1.694 57.796 56.100 0.003 0.000 0.952 259 R CB -0.321 29.978 30.300 -0.001 0.000 0.850 259 R HN 0.362 nan 8.270 nan 0.000 0.433 260 R N -0.105 120.394 120.500 -0.001 0.000 2.083 260 R HA -0.147 4.193 4.340 0.000 0.000 0.237 260 R C 2.225 178.525 176.300 -0.001 0.000 1.137 260 R CA 1.757 57.856 56.100 -0.001 0.000 0.951 260 R CB -0.011 30.288 30.300 -0.002 0.000 0.851 260 R HN 0.315 nan 8.270 nan 0.000 0.434 261 Q N -0.815 118.985 119.800 0.000 0.000 2.123 261 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 261 Q C 2.003 178.001 176.000 -0.003 0.000 0.966 261 Q CA 2.056 57.858 55.803 -0.000 0.000 0.845 261 Q CB 0.036 28.775 28.738 0.003 0.000 0.907 261 Q HN 0.527 nan 8.270 nan 0.000 0.439 262 T N -3.356 111.195 114.554 -0.005 0.000 3.037 262 T HA 0.151 4.501 4.350 0.000 0.000 0.252 262 T C 0.656 175.354 174.700 -0.004 0.000 1.073 262 T CA 0.104 62.198 62.100 -0.010 0.000 1.091 262 T CB 0.226 69.083 68.868 -0.019 0.000 0.935 262 T HN 0.294 nan 8.240 nan 0.000 0.488 263 R N 0.494 120.995 120.500 0.002 0.000 3.953 263 R HA -0.127 4.213 4.340 0.000 0.000 0.340 263 R C 0.386 176.699 176.300 0.021 0.000 1.195 263 R CA 0.377 56.482 56.100 0.009 0.000 0.929 263 R CB -2.724 27.579 30.300 0.005 0.000 1.402 263 R HN 0.681 nan 8.270 nan 0.000 0.540 264 A N 1.844 124.677 122.820 0.022 0.000 2.407 264 A HA 0.443 4.763 4.320 0.000 0.000 0.248 264 A C -1.834 175.801 177.584 0.084 0.000 1.082 264 A CA -1.103 50.959 52.037 0.041 0.000 0.785 264 A CB 0.080 19.091 19.000 0.020 0.000 1.020 264 A HN 0.022 nan 8.150 nan 0.000 0.489 265 P HA 0.216 nan 4.420 nan 0.000 0.276 265 P C -0.827 176.649 177.300 0.294 0.000 1.264 265 P CA 0.223 63.480 63.100 0.262 0.000 0.769 265 P CB 0.399 32.342 31.700 0.405 0.000 0.840 266 I N 3.814 124.521 120.570 0.228 0.000 2.377 266 I HA 0.222 4.392 4.170 0.000 0.000 0.293 266 I C 0.707 176.927 176.117 0.172 0.000 0.987 266 I CA -0.882 60.516 61.300 0.162 0.000 1.185 266 I CB 1.312 39.350 38.000 0.064 0.000 1.341 266 I HN 0.372 nan 8.210 nan 0.000 0.455 267 C N 5.266 124.573 119.300 0.012 0.000 2.376 267 C HA 0.931 5.391 4.460 0.000 0.000 0.335 267 C C 0.348 175.237 174.990 -0.169 0.000 1.229 267 C CA 0.112 58.974 59.018 -0.259 0.000 1.867 267 C CB 0.352 27.425 27.740 -1.112 0.000 2.319 267 C HN 1.016 nan 8.230 nan 0.000 0.515 268 G N 2.031 110.748 108.800 -0.138 0.000 2.718 268 G HA2 0.642 4.602 3.960 0.000 0.000 0.295 268 G HA3 0.642 4.602 3.960 0.000 0.000 0.295 268 G C 0.218 175.071 174.900 -0.079 0.000 1.421 268 G CA -0.095 44.943 45.100 -0.104 0.000 0.902 268 G HN 1.900 nan 8.290 nan 0.000 0.501 269 G N 0.046 108.786 108.800 -0.100 0.000 2.617 269 G HA2 -0.234 3.726 3.960 0.000 0.000 0.197 269 G HA3 -0.234 3.726 3.960 0.000 0.000 0.197 269 G C 1.059 176.036 174.900 0.129 0.000 1.017 269 G CA 1.025 46.084 45.100 -0.069 0.000 0.713 269 G HN 0.893 nan 8.290 nan 0.000 0.481 270 E N 1.375 121.634 120.200 0.099 0.000 2.196 270 E HA -0.331 4.019 4.350 0.000 0.000 0.222 270 E C 1.643 178.410 176.600 0.277 0.000 1.072 270 E CA 2.326 58.786 56.400 0.100 0.000 0.902 270 E CB -0.176 29.489 29.700 -0.057 0.000 0.780 270 E HN 0.668 nan 8.360 nan 0.000 0.467 271 N N -0.153 118.643 118.700 0.160 0.000 2.321 271 N HA 0.156 4.896 4.740 0.000 0.000 0.242 271 N C -0.291 175.226 175.510 0.011 0.000 1.141 271 N CA -0.010 53.087 53.050 0.080 0.000 0.864 271 N CB 0.065 38.467 38.487 -0.142 0.000 1.100 271 N HN 0.080 nan 8.380 nan 0.000 0.510 272 L N -0.056 121.214 121.223 0.078 0.000 2.334 272 L HA 0.875 5.215 4.340 0.000 0.000 0.272 272 L C -0.207 176.818 176.870 0.258 0.000 1.020 272 L CA -1.249 53.602 54.840 0.019 0.000 0.812 272 L CB 1.755 43.636 42.059 -0.297 0.000 1.264 272 L HN 0.157 nan 8.230 nan 0.000 0.439 273 A N 0.829 123.782 122.820 0.222 0.000 2.498 273 A HA 0.853 5.173 4.320 0.000 0.000 0.298 273 A C -0.256 177.495 177.584 0.279 0.000 1.075 273 A CA -0.069 52.139 52.037 0.285 0.000 0.714 273 A CB 1.711 20.817 19.000 0.177 0.000 1.299 273 A HN 0.995 nan 8.150 nan 0.000 0.407 274 G N 0.169 109.130 108.800 0.268 0.000 2.722 274 G HA2 0.146 4.106 3.960 0.000 0.000 0.686 274 G HA3 0.146 4.106 3.960 0.000 0.000 0.686 274 G C 0.646 175.721 174.900 0.291 0.000 1.282 274 G CA 0.437 45.669 45.100 0.220 0.000 0.817 274 G HN 2.273 nan 8.290 nan 0.000 0.605 275 T N -0.046 114.621 114.554 0.188 0.000 2.803 275 T HA -0.217 4.133 4.350 0.000 0.000 0.269 275 T C 2.250 177.097 174.700 0.245 0.000 1.052 275 T CA 1.968 64.186 62.100 0.196 0.000 1.136 275 T CB -0.109 68.823 68.868 0.107 0.000 0.864 275 T HN 0.899 nan 8.240 nan 0.000 0.467 276 R N 1.013 121.619 120.500 0.177 0.000 2.097 276 R HA -0.053 4.287 4.340 0.000 0.000 0.236 276 R C 2.808 179.212 176.300 0.172 0.000 1.135 276 R CA 1.337 57.524 56.100 0.146 0.000 0.934 276 R CB -0.190 30.171 30.300 0.102 0.000 0.846 276 R HN 0.173 nan 8.270 nan 0.000 0.431 277 R N -0.508 120.073 120.500 0.134 0.000 2.096 277 R HA -0.108 4.232 4.340 0.000 0.000 0.235 277 R C 2.233 178.509 176.300 -0.039 0.000 1.127 277 R CA 1.435 57.546 56.100 0.018 0.000 0.968 277 R CB -0.635 29.623 30.300 -0.071 0.000 0.861 277 R HN 0.287 nan 8.270 nan 0.000 0.440 278 F N -0.501 119.483 119.950 0.056 0.000 2.084 278 F HA -0.192 4.335 4.527 0.000 0.000 0.296 278 F C 2.567 178.377 175.800 0.017 0.000 1.111 278 F CA 1.870 59.889 58.000 0.030 0.000 1.224 278 F CB -0.787 38.238 39.000 0.042 0.000 0.991 278 F HN 0.220 nan 8.300 nan 0.000 0.471 279 H N 0.208 119.378 119.070 0.166 0.000 2.319 279 H HA -0.188 4.368 4.556 0.000 0.000 0.297 279 H C 2.038 177.378 175.328 0.020 0.000 1.097 279 H CA 2.471 58.569 56.048 0.082 0.000 1.285 279 H CB -0.179 29.645 29.762 0.104 0.000 1.368 279 H HN 0.333 nan 8.280 nan 0.000 0.495 280 E N -0.147 120.121 120.200 0.114 0.000 2.085 280 E HA -0.219 4.131 4.350 0.000 0.000 0.194 280 E C 2.414 178.967 176.600 -0.078 0.000 0.994 280 E CA 1.382 57.791 56.400 0.015 0.000 0.801 280 E CB -0.137 29.593 29.700 0.050 0.000 0.743 280 E HN 0.556 nan 8.360 nan 0.000 0.453 281 M N 0.411 119.953 119.600 -0.097 0.000 2.080 281 M HA -0.198 4.283 4.480 0.000 0.000 0.260 281 M C 2.339 178.541 176.300 -0.163 0.000 1.068 281 M CA 1.455 56.678 55.300 -0.128 0.000 1.109 281 M CB -0.208 32.295 32.600 -0.161 0.000 1.342 281 M HN 0.140 nan 8.290 nan 0.000 0.405 282 L N -1.114 119.962 121.223 -0.244 0.000 2.046 282 L HA -0.262 4.078 4.340 0.000 0.000 0.208 282 L C 2.514 179.131 176.870 -0.421 0.000 1.077 282 L CA 1.015 55.582 54.840 -0.454 0.000 0.747 282 L CB -0.584 40.985 42.059 -0.816 0.000 0.896 282 L HN 0.432 nan 8.230 nan 0.000 0.432 283 C N -0.438 118.674 119.300 -0.313 0.000 2.446 283 C HA -0.011 4.449 4.460 0.000 0.000 0.279 283 C C 2.843 177.794 174.990 -0.064 0.000 1.366 283 C CA 0.594 59.540 59.018 -0.119 0.000 1.763 283 C CB -0.932 26.708 27.740 -0.166 0.000 1.929 283 C HN 0.570 nan 8.230 nan 0.000 0.509 284 A N -0.356 122.416 122.820 -0.081 0.000 2.235 284 A HA 0.060 4.381 4.320 0.000 0.000 0.208 284 A C 0.602 178.160 177.584 -0.044 0.000 1.172 284 A CA 0.653 52.661 52.037 -0.048 0.000 0.786 284 A CB -0.307 18.666 19.000 -0.046 0.000 0.804 284 A HN 0.609 nan 8.150 nan 0.000 0.479 285 D N -1.825 118.541 120.400 -0.057 0.000 2.708 285 D HA -0.228 4.412 4.640 0.000 0.000 0.236 285 D C 0.991 177.262 176.300 -0.049 0.000 1.146 285 D CA 0.874 54.845 54.000 -0.048 0.000 0.662 285 D CB -1.294 39.492 40.800 -0.022 0.000 1.059 285 D HN 0.599 nan 8.370 nan 0.000 0.428 286 A N -0.239 122.543 122.820 -0.063 0.000 2.021 286 A HA 0.214 4.534 4.320 0.000 0.000 0.216 286 A C 1.303 178.859 177.584 -0.048 0.000 1.163 286 A CA 0.850 52.856 52.037 -0.051 0.000 0.676 286 A CB 0.127 19.091 19.000 -0.060 0.000 0.818 286 A HN 0.569 nan 8.150 nan 0.000 0.453 287 I N -5.925 114.607 120.570 -0.064 0.000 2.934 287 I HA 0.508 4.678 4.170 0.000 0.000 0.306 287 I C -0.652 175.411 176.117 -0.089 0.000 1.110 287 I CA -0.825 60.442 61.300 -0.056 0.000 1.019 287 I CB 1.826 39.791 38.000 -0.057 0.000 1.227 287 I HN -0.152 nan 8.210 nan 0.000 0.434 288 D N 2.440 122.781 120.400 -0.099 0.000 2.338 288 D HA 0.214 4.854 4.640 0.000 0.000 0.208 288 D C -0.472 175.438 176.300 -0.650 0.000 0.997 288 D CA 1.337 55.135 54.000 -0.338 0.000 0.880 288 D CB 0.594 41.212 40.800 -0.303 0.000 0.980 288 D HN 0.355 nan 8.370 nan 0.000 0.509 289 F N 0.465 120.371 119.950 -0.074 0.000 2.578 289 F HA 0.316 4.843 4.527 0.000 0.000 0.311 289 F C -0.193 175.507 175.800 -0.167 0.000 1.094 289 F CA -1.156 56.764 58.000 -0.134 0.000 0.923 289 F CB 1.972 40.774 39.000 -0.330 0.000 1.230 289 F HN -0.435 nan 8.300 nan 0.000 0.450 290 V N 3.842 123.806 119.914 0.084 0.000 2.383 290 V HA 0.418 4.538 4.120 0.000 0.000 0.275 290 V C -0.158 175.985 176.094 0.082 0.000 1.036 290 V CA -0.369 61.997 62.300 0.110 0.000 0.889 290 V CB 1.218 33.123 31.823 0.138 0.000 0.985 290 V HN 0.735 nan 8.190 nan 0.000 0.459 291 M N 7.453 127.110 119.600 0.095 0.000 2.436 291 M HA 0.832 5.312 4.480 0.000 0.000 0.331 291 M C -1.118 175.325 176.300 0.238 0.000 1.135 291 M CA -0.310 55.049 55.300 0.099 0.000 0.987 291 M CB 1.687 34.285 32.600 -0.003 0.000 1.687 291 M HN 0.655 nan 8.290 nan 0.000 0.445 292 L N 0.833 122.169 121.223 0.189 0.000 2.518 292 L HA 0.718 5.058 4.340 0.000 0.000 0.257 292 L C -1.848 175.115 176.870 0.156 0.000 0.980 292 L CA -0.901 54.062 54.840 0.205 0.000 0.837 292 L CB 2.172 44.248 42.059 0.028 0.000 1.410 292 L HN 0.682 nan 8.230 nan 0.000 0.410 293 D N 2.759 123.259 120.400 0.167 0.000 2.344 293 D HA 0.267 4.908 4.640 0.000 0.000 0.239 293 D C 0.502 176.831 176.300 0.048 0.000 1.064 293 D CA -0.501 53.538 54.000 0.065 0.000 0.829 293 D CB 2.117 42.867 40.800 -0.084 0.000 1.129 293 D HN 0.619 nan 8.370 nan 0.000 0.506 294 L N 3.383 124.601 121.223 -0.008 0.000 2.465 294 L HA -0.066 4.274 4.340 0.000 0.000 0.224 294 L C 2.183 179.072 176.870 0.032 0.000 1.145 294 L CA 1.162 56.011 54.840 0.015 0.000 0.834 294 L CB -1.163 40.895 42.059 -0.001 0.000 0.944 294 L HN 0.570 nan 8.230 nan 0.000 0.451 295 T N -6.545 107.992 114.554 -0.027 0.000 3.060 295 T HA -0.047 4.303 4.350 0.000 0.000 0.249 295 T C 1.333 176.177 174.700 0.239 0.000 1.079 295 T CA -0.184 61.930 62.100 0.023 0.000 1.013 295 T CB -0.038 68.776 68.868 -0.089 0.000 0.975 295 T HN 0.195 nan 8.240 nan 0.000 0.518 296 W N 0.736 122.089 121.300 0.089 0.000 2.873 296 W HA 0.366 5.026 4.660 0.000 0.000 0.282 296 W C 2.248 178.823 176.519 0.094 0.000 1.118 296 W CA -1.064 56.335 57.345 0.089 0.000 1.480 296 W CB -0.495 29.021 29.460 0.094 0.000 0.954 296 W HN 0.505 nan 8.180 nan 0.000 0.591 297 C N -0.830 118.659 119.300 0.315 0.000 2.696 297 C HA 0.656 5.116 4.460 0.000 0.000 0.264 297 C C 1.860 176.957 174.990 0.178 0.000 1.288 297 C CA 0.806 59.977 59.018 0.254 0.000 1.717 297 C CB -0.507 27.344 27.740 0.185 0.000 1.893 297 C HN 0.467 nan 8.230 nan 0.000 0.577 298 G N -0.491 108.406 108.800 0.160 0.000 2.421 298 G HA2 0.425 4.385 3.960 0.000 0.000 0.188 298 G HA3 0.425 4.385 3.960 0.000 0.000 0.188 298 G C 0.734 175.704 174.900 0.116 0.000 1.001 298 G CA 0.423 45.600 45.100 0.128 0.000 0.693 298 G HN 2.278 nan 8.290 nan 0.000 0.479 299 G N -0.971 107.894 108.800 0.107 0.000 2.409 299 G HA2 0.141 4.101 3.960 0.000 0.000 0.421 299 G HA3 0.141 4.101 3.960 0.000 0.000 0.421 299 G C 0.685 175.633 174.900 0.079 0.000 1.259 299 G CA -0.016 45.146 45.100 0.104 0.000 1.011 299 G HN 0.997 nan 8.290 nan 0.000 0.497 300 L N 0.399 121.677 121.223 0.092 0.000 2.046 300 L HA -0.042 4.298 4.340 0.000 0.000 0.208 300 L C 3.171 180.017 176.870 -0.040 0.000 1.077 300 L CA 2.252 57.067 54.840 -0.040 0.000 0.747 300 L CB -0.531 41.411 42.059 -0.196 0.000 0.896 300 L HN 0.588 nan 8.230 nan 0.000 0.432 301 S N -0.643 115.181 115.700 0.207 0.000 2.368 301 S HA -0.226 4.244 4.470 0.000 0.000 0.225 301 S C 1.890 176.556 174.600 0.111 0.000 1.030 301 S CA 1.468 59.825 58.200 0.262 0.000 0.999 301 S CB -0.175 63.250 63.200 0.375 0.000 0.844 301 S HN 0.360 nan 8.310 nan 0.000 0.459 302 E N 1.150 121.403 120.200 0.089 0.000 2.072 302 E HA -0.017 4.333 4.350 0.000 0.000 0.191 302 E C 2.135 178.724 176.600 -0.019 0.000 0.985 302 E CA 1.229 57.656 56.400 0.045 0.000 0.801 302 E CB -0.816 28.921 29.700 0.061 0.000 0.750 302 E HN 0.415 nan 8.360 nan 0.000 0.452 303 G N 0.477 109.256 108.800 -0.035 0.000 2.422 303 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 303 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 303 G C 1.691 176.548 174.900 -0.071 0.000 1.146 303 G CA 0.827 45.874 45.100 -0.088 0.000 0.769 303 G HN 0.228 nan 8.290 nan 0.000 0.547 304 R N 0.592 121.063 120.500 -0.049 0.000 2.073 304 R HA -0.053 4.287 4.340 0.000 0.000 0.234 304 R C 2.497 178.804 176.300 0.011 0.000 1.134 304 R CA 1.602 57.696 56.100 -0.010 0.000 0.952 304 R CB -0.222 30.040 30.300 -0.064 0.000 0.850 304 R HN 0.279 nan 8.270 nan 0.000 0.433 305 K N 0.076 120.480 120.400 0.007 0.000 2.097 305 K HA -0.128 4.192 4.320 0.000 0.000 0.206 305 K C 2.075 178.671 176.600 -0.007 0.000 1.049 305 K CA 1.531 57.828 56.287 0.018 0.000 0.933 305 K CB -0.142 32.377 32.500 0.032 0.000 0.717 305 K HN 0.275 nan 8.250 nan 0.000 0.442 306 I N 1.021 121.543 120.570 -0.081 0.000 2.394 306 I HA -0.231 3.939 4.170 0.000 0.000 0.251 306 I C 2.487 178.549 176.117 -0.092 0.000 1.136 306 I CA 0.801 62.003 61.300 -0.164 0.000 1.425 306 I CB -0.309 37.397 38.000 -0.490 0.000 1.079 306 I HN 0.121 nan 8.210 nan 0.000 0.425 307 A N 0.813 123.596 122.820 -0.061 0.000 1.902 307 A HA -0.140 4.180 4.320 0.000 0.000 0.217 307 A C 2.564 180.148 177.584 0.000 0.000 1.181 307 A CA 1.744 53.767 52.037 -0.024 0.000 0.623 307 A CB -0.808 18.187 19.000 -0.009 0.000 0.818 307 A HN 0.405 nan 8.150 nan 0.000 0.443 308 A N -0.117 122.712 122.820 0.014 0.000 1.933 308 A HA -0.059 4.261 4.320 0.000 0.000 0.218 308 A C 2.158 179.781 177.584 0.066 0.000 1.175 308 A CA 1.498 53.554 52.037 0.032 0.000 0.628 308 A CB -0.621 18.403 19.000 0.040 0.000 0.814 308 A HN 0.487 nan 8.150 nan 0.000 0.444 309 L N -0.861 120.416 121.223 0.091 0.000 2.017 309 L HA -0.226 4.114 4.340 0.000 0.000 0.208 309 L C 3.129 180.118 176.870 0.198 0.000 1.073 309 L CA 1.193 56.136 54.840 0.173 0.000 0.745 309 L CB -0.714 41.450 42.059 0.175 0.000 0.894 309 L HN 0.450 nan 8.230 nan 0.000 0.432 310 A N -0.081 122.801 122.820 0.104 0.000 1.877 310 A HA -0.274 4.046 4.320 0.000 0.000 0.216 310 A C 2.286 179.923 177.584 0.088 0.000 1.186 310 A CA 1.948 54.037 52.037 0.087 0.000 0.620 310 A CB -0.592 18.436 19.000 0.045 0.000 0.822 310 A HN 0.501 nan 8.150 nan 0.000 0.443 311 E N -0.683 119.549 120.200 0.054 0.000 2.085 311 E HA -0.183 4.167 4.350 0.000 0.000 0.194 311 E C 1.937 178.554 176.600 0.029 0.000 0.994 311 E CA 1.757 58.174 56.400 0.028 0.000 0.801 311 E CB -0.209 29.491 29.700 0.000 0.000 0.743 311 E HN 0.558 nan 8.360 nan 0.000 0.453 312 T N -0.379 114.200 114.554 0.042 0.000 2.746 312 T HA -0.149 4.201 4.350 0.000 0.000 0.267 312 T C 1.205 175.842 174.700 -0.106 0.000 1.039 312 T CA 1.704 63.788 62.100 -0.028 0.000 1.142 312 T CB -0.382 68.466 68.868 -0.032 0.000 0.866 312 T HN 0.362 nan 8.240 nan 0.000 0.444 313 H N 0.526 119.591 119.070 -0.008 0.000 2.551 313 H HA 0.533 5.089 4.556 0.000 0.000 0.266 313 H C 1.534 176.845 175.328 -0.028 0.000 0.977 313 H CA 0.291 56.326 56.048 -0.021 0.000 1.163 313 H CB -0.206 29.539 29.762 -0.028 0.000 1.381 313 H HN 0.373 nan 8.280 nan 0.000 0.581 314 A N 0.403 123.261 122.820 0.062 0.000 2.887 314 A HA -0.243 4.077 4.320 0.000 0.000 0.257 314 A C 0.374 177.966 177.584 0.013 0.000 1.372 314 A CA 0.500 52.551 52.037 0.023 0.000 0.879 314 A CB -1.470 17.531 19.000 0.002 0.000 1.082 314 A HN 0.266 nan 8.150 nan 0.000 0.703 315 R N -0.216 120.300 120.500 0.028 0.000 2.404 315 R HA 0.526 4.866 4.340 0.000 0.000 0.291 315 R C -2.574 173.727 176.300 0.002 0.000 1.025 315 R CA -1.764 54.322 56.100 -0.023 0.000 0.991 315 R CB 0.640 30.924 30.300 -0.028 0.000 1.053 315 R HN 0.408 nan 8.270 nan 0.000 0.479 316 P HA 0.284 nan 4.420 nan 0.000 0.276 316 P C -0.744 176.658 177.300 0.171 0.000 1.252 316 P CA -0.443 62.727 63.100 0.117 0.000 0.802 316 P CB 1.133 32.974 31.700 0.235 0.000 1.035 317 L N 0.264 121.602 121.223 0.191 0.000 2.434 317 L HA 0.821 5.161 4.340 0.000 0.000 0.260 317 L C -1.718 175.282 176.870 0.216 0.000 0.983 317 L CA -0.740 54.195 54.840 0.159 0.000 0.820 317 L CB 2.008 44.120 42.059 0.088 0.000 1.361 317 L HN 0.497 nan 8.230 nan 0.000 0.410 318 A N 4.499 127.445 122.820 0.210 0.000 2.408 318 A HA 0.862 5.182 4.320 0.000 0.000 0.295 318 A C -2.952 174.768 177.584 0.226 0.000 1.040 318 A CA -1.421 50.795 52.037 0.298 0.000 0.707 318 A CB 1.601 20.919 19.000 0.530 0.000 1.235 318 A HN 0.436 nan 8.150 nan 0.000 0.418 319 P HA 0.221 nan 4.420 nan 0.000 0.278 319 P C -0.252 177.144 177.300 0.159 0.000 1.238 319 P CA -0.048 63.133 63.100 0.135 0.000 0.794 319 P CB 0.529 32.269 31.700 0.067 0.000 0.955 324 G N 1.228 109.890 108.800 -0.230 0.000 2.788 324 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 324 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 324 G C -2.142 172.323 174.900 -0.725 0.000 1.305 324 G CA -1.231 43.729 45.100 -0.233 0.000 1.005 324 G HN 0.393 nan 8.290 nan 0.000 0.496 325 P HA -0.057 nan 4.420 nan 0.000 0.219 325 P C 1.866 178.946 177.300 -0.366 0.000 1.150 325 P CA 0.621 63.131 63.100 -0.984 0.000 0.814 325 P CB 0.233 31.520 31.700 -0.688 0.000 0.787 326 V N 1.050 120.883 119.914 -0.135 0.000 2.323 326 V HA -0.178 3.942 4.120 0.000 0.000 0.244 326 V C 2.871 178.918 176.094 -0.078 0.000 1.041 326 V CA 2.030 64.315 62.300 -0.025 0.000 1.025 326 V CB -1.765 30.121 31.823 0.105 0.000 0.656 326 V HN 0.084 nan 8.190 nan 0.000 0.451 327 A N 0.125 122.857 122.820 -0.147 0.000 1.917 327 A HA -0.259 4.061 4.320 0.000 0.000 0.219 327 A C 2.194 179.681 177.584 -0.161 0.000 1.182 327 A CA 2.418 54.350 52.037 -0.175 0.000 0.633 327 A CB -0.608 18.224 19.000 -0.280 0.000 0.819 327 A HN 0.484 nan 8.150 nan 0.000 0.448 328 L N -1.619 119.485 121.223 -0.198 0.000 2.027 328 L HA -0.059 4.282 4.340 0.000 0.000 0.206 328 L C 2.404 179.218 176.870 -0.093 0.000 1.074 328 L CA 2.638 57.385 54.840 -0.156 0.000 0.745 328 L CB -0.471 41.489 42.059 -0.164 0.000 0.898 328 L HN 0.390 nan 8.230 nan 0.000 0.433 329 M N -0.278 119.281 119.600 -0.069 0.000 2.175 329 M HA -0.029 4.451 4.480 0.000 0.000 0.264 329 M C 2.154 178.518 176.300 0.106 0.000 1.063 329 M CA 1.886 57.187 55.300 0.001 0.000 1.119 329 M CB -0.609 32.020 32.600 0.048 0.000 1.377 329 M HN 0.343 nan 8.290 nan 0.000 0.415 330 A N -0.561 122.311 122.820 0.087 0.000 1.877 330 A HA 0.037 4.357 4.320 0.000 0.000 0.216 330 A C 2.351 179.976 177.584 0.068 0.000 1.186 330 A CA 1.744 53.843 52.037 0.105 0.000 0.620 330 A CB -1.794 17.231 19.000 0.041 0.000 0.822 330 A HN 0.574 nan 8.150 nan 0.000 0.443 331 G N 0.010 108.812 108.800 0.004 0.000 2.491 331 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 331 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 331 G C 1.516 176.414 174.900 -0.003 0.000 1.180 331 G CA 1.366 46.462 45.100 -0.007 0.000 0.774 331 G HN 0.560 nan 8.290 nan 0.000 0.562 332 L N -0.013 121.185 121.223 -0.042 0.000 2.046 332 L HA -0.064 4.276 4.340 0.000 0.000 0.208 332 L C 2.602 179.396 176.870 -0.127 0.000 1.077 332 L CA 1.985 56.765 54.840 -0.101 0.000 0.747 332 L CB -0.794 41.167 42.059 -0.163 0.000 0.896 332 L HN 0.292 nan 8.230 nan 0.000 0.432 333 H N -0.869 118.190 119.070 -0.018 0.000 2.353 333 H HA -0.180 4.376 4.556 0.000 0.000 0.298 333 H C 2.207 177.538 175.328 0.004 0.000 1.103 333 H CA 2.112 58.167 56.048 0.012 0.000 1.293 333 H CB -0.246 29.539 29.762 0.038 0.000 1.372 333 H HN 0.346 nan 8.280 nan 0.000 0.501 334 L N 0.845 122.131 121.223 0.103 0.000 2.056 334 L HA -0.032 4.308 4.340 0.000 0.000 0.207 334 L C 2.540 179.446 176.870 0.060 0.000 1.078 334 L CA 1.699 56.580 54.840 0.068 0.000 0.749 334 L CB -0.751 41.324 42.059 0.026 0.000 0.901 334 L HN 0.158 nan 8.230 nan 0.000 0.433 335 A N -0.961 121.874 122.820 0.025 0.000 2.070 335 A HA -0.107 4.213 4.320 0.000 0.000 0.220 335 A C 2.159 179.727 177.584 -0.026 0.000 1.159 335 A CA 1.730 53.774 52.037 0.011 0.000 0.656 335 A CB -0.700 18.308 19.000 0.014 0.000 0.800 335 A HN 0.514 nan 8.150 nan 0.000 0.453 336 L N -2.360 118.827 121.223 -0.061 0.000 2.307 336 L HA 0.009 4.349 4.340 0.000 0.000 0.211 336 L C 2.411 179.275 176.870 -0.010 0.000 1.099 336 L CA 1.152 55.918 54.840 -0.123 0.000 0.816 336 L CB -0.352 41.476 42.059 -0.386 0.000 0.952 336 L HN 0.581 nan 8.230 nan 0.000 0.455 337 H N 0.622 119.674 119.070 -0.030 0.000 2.399 337 H HA 0.244 4.800 4.556 0.000 0.000 0.300 337 H C 1.227 176.546 175.328 -0.016 0.000 1.048 337 H CA 0.420 56.468 56.048 0.001 0.000 1.370 337 H CB 0.173 29.935 29.762 0.001 0.000 1.428 337 H HN 0.188 nan 8.280 nan 0.000 0.534 338 A N 1.748 124.520 122.820 -0.079 0.000 2.522 338 A HA 0.121 4.441 4.320 0.000 0.000 0.256 338 A C -1.391 176.117 177.584 -0.127 0.000 1.086 338 A CA -0.792 51.173 52.037 -0.119 0.000 0.763 338 A CB -0.040 18.947 19.000 -0.021 0.000 1.024 338 A HN 0.418 nan 8.150 nan 0.000 0.502 339 P HA -0.178 nan 4.420 nan 0.000 0.217 339 P C 1.363 178.633 177.300 -0.052 0.000 1.151 339 P CA 2.284 65.322 63.100 -0.103 0.000 0.849 339 P CB 0.111 31.757 31.700 -0.090 0.000 0.787 340 T N -4.869 109.669 114.554 -0.028 0.000 3.092 340 T HA 0.499 4.849 4.350 0.000 0.000 0.258 340 T C 0.692 175.411 174.700 0.032 0.000 1.031 340 T CA -0.356 61.747 62.100 0.005 0.000 0.925 340 T CB -0.588 68.292 68.868 0.020 0.000 1.036 340 T HN 0.039 nan 8.240 nan 0.000 0.544 341 A N 1.798 124.631 122.820 0.022 0.000 2.511 341 A HA 0.579 4.899 4.320 0.000 0.000 0.242 341 A C 1.261 178.863 177.584 0.031 0.000 1.069 341 A CA -0.267 51.802 52.037 0.054 0.000 0.763 341 A CB -0.313 18.710 19.000 0.040 0.000 1.001 341 A HN 0.818 nan 8.150 nan 0.000 0.498 342 I N -1.849 118.763 120.570 0.070 0.000 4.244 342 I HA 0.539 4.709 4.170 0.000 0.000 0.318 342 I C -0.461 175.453 176.117 -0.338 0.000 1.282 342 I CA -0.123 61.111 61.300 -0.110 0.000 1.276 342 I CB 0.418 38.394 38.000 -0.041 0.000 1.183 342 I HN 0.371 nan 8.210 nan 0.000 0.431 343 F N 1.157 121.244 119.950 0.228 0.000 2.643 343 F HA 0.666 5.193 4.527 0.000 0.000 0.314 343 F C -0.586 175.345 175.800 0.219 0.000 1.096 343 F CA -0.735 57.427 58.000 0.271 0.000 0.953 343 F CB 1.660 40.943 39.000 0.472 0.000 1.345 343 F HN -0.141 nan 8.300 nan 0.000 0.468 344 Q N 1.517 121.540 119.800 0.373 0.000 2.337 344 Q HA 0.291 4.631 4.340 0.000 0.000 0.270 344 Q C -1.098 174.838 176.000 -0.108 0.000 1.043 344 Q CA -0.638 55.248 55.803 0.137 0.000 0.794 344 Q CB 1.868 30.636 28.738 0.049 0.000 1.281 344 Q HN 0.614 nan 8.270 nan 0.000 0.446 345 E N 3.020 123.034 120.200 -0.310 0.000 2.290 345 E HA 0.419 4.769 4.350 0.000 0.000 0.277 345 E C -0.769 175.600 176.600 -0.386 0.000 1.035 345 E CA -0.494 55.448 56.400 -0.762 0.000 0.873 345 E CB 0.619 30.011 29.700 -0.514 0.000 1.029 345 E HN 0.513 nan 8.360 nan 0.000 0.419 346 V N 1.823 121.528 119.914 -0.348 0.000 2.960 346 V HA 0.597 4.718 4.120 0.000 0.000 0.315 346 V C -0.217 175.790 176.094 -0.146 0.000 1.087 346 V CA -1.046 61.159 62.300 -0.158 0.000 0.982 346 V CB 1.497 33.297 31.823 -0.038 0.000 1.039 346 V HN 0.519 nan 8.190 nan 0.000 0.437 347 V N 2.175 122.037 119.914 -0.086 0.000 3.134 347 V HA 0.556 4.676 4.120 0.000 0.000 0.313 347 V C 1.121 177.165 176.094 -0.084 0.000 1.069 347 V CA -0.148 62.104 62.300 -0.080 0.000 1.048 347 V CB 1.734 33.502 31.823 -0.092 0.000 1.119 347 V HN 1.030 nan 8.190 nan 0.000 0.461 348 R N 1.520 121.973 120.500 -0.079 0.000 2.194 348 R HA 0.335 4.675 4.340 0.000 0.000 0.194 348 R C 1.934 178.199 176.300 -0.058 0.000 0.985 348 R CA 1.020 57.084 56.100 -0.059 0.000 1.104 348 R CB -0.131 30.125 30.300 -0.074 0.000 1.092 348 R HN 0.829 nan 8.270 nan 0.000 0.555 349 A N 0.433 123.225 122.820 -0.046 0.000 2.015 349 A HA 0.041 4.362 4.320 0.000 0.000 0.219 349 A C 0.913 178.471 177.584 -0.042 0.000 1.163 349 A CA 0.986 53.014 52.037 -0.016 0.000 0.646 349 A CB -0.083 18.935 19.000 0.031 0.000 0.806 349 A HN 0.281 nan 8.150 nan 0.000 0.448 355 Y N 2.540 122.466 120.300 -0.624 0.000 2.165 355 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 355 Y C 2.919 178.702 175.900 -0.195 0.000 1.155 355 Y CA 1.845 59.625 58.100 -0.533 0.000 1.164 355 Y CB -0.548 37.624 38.460 -0.479 0.000 0.978 355 Y HN 0.021 nan 8.280 nan 0.000 0.513 356 A N 0.033 122.884 122.820 0.052 0.000 2.125 356 A HA -0.169 4.151 4.320 0.000 0.000 0.219 356 A C 1.416 179.037 177.584 0.062 0.000 1.156 356 A CA 1.670 53.731 52.037 0.041 0.000 0.671 356 A CB -0.432 18.586 19.000 0.030 0.000 0.794 356 A HN 0.410 nan 8.150 nan 0.000 0.459 357 D N -0.558 119.913 120.400 0.118 0.000 2.347 357 D HA 0.076 4.716 4.640 0.000 0.000 0.213 357 D C 1.520 177.904 176.300 0.140 0.000 0.985 357 D CA 0.610 54.707 54.000 0.162 0.000 0.879 357 D CB 0.166 41.098 40.800 0.220 0.000 0.919 357 D HN 0.520 nan 8.370 nan 0.000 0.526 358 L N -0.178 121.061 121.223 0.027 0.000 2.547 358 L HA 0.141 4.481 4.340 0.000 0.000 0.218 358 L C 0.787 177.529 176.870 -0.215 0.000 1.048 358 L CA 0.074 54.825 54.840 -0.149 0.000 0.859 358 L CB 0.432 42.365 42.059 -0.209 0.000 1.128 358 L HN -0.158 nan 8.230 nan 0.000 0.483 359 V N -3.670 116.161 119.914 -0.138 0.000 2.960 359 V HA 0.383 4.503 4.120 0.000 0.000 0.315 359 V C 0.245 176.266 176.094 -0.121 0.000 1.087 359 V CA -0.610 61.608 62.300 -0.137 0.000 0.982 359 V CB 1.689 33.440 31.823 -0.120 0.000 1.039 359 V HN 0.214 nan 8.190 nan 0.000 0.437 360 D N 0.105 120.405 120.400 -0.167 0.000 2.194 360 D HA 0.009 4.649 4.640 0.000 0.000 0.204 360 D C 0.459 176.425 176.300 -0.557 0.000 0.964 360 D CA 1.165 54.957 54.000 -0.348 0.000 0.846 360 D CB -0.403 40.154 40.800 -0.406 0.000 0.962 360 D HN 0.851 nan 8.370 nan 0.000 0.490 361 H N -1.202 117.866 119.070 -0.003 0.000 2.717 361 H HA 0.630 5.186 4.556 0.000 0.000 0.366 361 H C -0.689 174.637 175.328 -0.005 0.000 1.132 361 H CA -0.829 55.220 56.048 0.002 0.000 1.180 361 H CB 2.290 32.058 29.762 0.010 0.000 1.678 361 H HN -0.139 nan 8.280 nan 0.000 0.537 362 L N 2.847 124.145 121.223 0.125 0.000 2.286 362 L HA 0.547 4.887 4.340 0.000 0.000 0.265 362 L C -2.062 174.839 176.870 0.052 0.000 1.012 362 L CA -2.121 52.759 54.840 0.066 0.000 0.818 362 L CB 1.684 43.778 42.059 0.060 0.000 1.337 362 L HN 0.493 nan 8.230 nan 0.000 0.438 363 P HA 0.123 nan 4.420 nan 0.000 0.275 363 P C -0.796 176.503 177.300 -0.001 0.000 1.228 363 P CA -0.310 62.784 63.100 -0.010 0.000 0.786 363 P CB 1.034 32.709 31.700 -0.042 0.000 0.927 364 V N 4.192 124.100 119.914 -0.011 0.000 2.397 364 V HA 0.043 4.163 4.120 0.000 0.000 0.262 364 V C 0.747 176.829 176.094 -0.019 0.000 1.047 364 V CA 0.142 62.436 62.300 -0.010 0.000 1.003 364 V CB -0.570 31.245 31.823 -0.014 0.000 1.037 364 V HN 0.361 nan 8.190 nan 0.000 0.480 365 I N 5.399 125.961 120.570 -0.014 0.000 2.321 365 I HA 0.372 4.542 4.170 0.000 0.000 0.291 365 I C 0.251 176.339 176.117 -0.048 0.000 0.998 365 I CA 0.354 61.639 61.300 -0.025 0.000 1.227 365 I CB 1.347 39.346 38.000 -0.001 0.000 1.368 365 I HN 0.594 nan 8.210 nan 0.000 0.466 366 Q N 5.682 125.443 119.800 -0.065 0.000 2.320 366 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 366 Q C -0.692 175.242 176.000 -0.110 0.000 1.023 366 Q CA -0.667 55.091 55.803 -0.074 0.000 0.744 366 Q CB 1.447 30.154 28.738 -0.052 0.000 1.246 366 Q HN 0.483 nan 8.270 nan 0.000 0.462 367 E N 1.366 121.476 120.200 -0.149 0.000 2.252 367 E HA -0.256 4.094 4.350 0.000 0.000 0.218 367 E C 0.296 176.750 176.600 -0.243 0.000 1.253 367 E CA 0.535 56.825 56.400 -0.183 0.000 0.705 367 E CB -1.205 28.432 29.700 -0.105 0.000 1.172 367 E HN 1.125 nan 8.360 nan 0.000 0.369 368 G N 0.253 108.801 108.800 -0.420 0.000 2.249 368 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 368 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 368 G C 0.093 174.925 174.900 -0.114 0.000 1.036 368 G CA 0.548 45.387 45.100 -0.434 0.000 0.824 368 G HN 0.418 nan 8.290 nan 0.000 0.504 369 I N 0.211 120.726 120.570 -0.092 0.000 2.534 369 I HA 0.572 4.742 4.170 0.000 0.000 0.286 369 I C 0.343 176.438 176.117 -0.037 0.000 1.094 369 I CA -0.715 60.562 61.300 -0.038 0.000 1.055 369 I CB 1.924 39.898 38.000 -0.044 0.000 1.225 369 I HN 0.294 nan 8.210 nan 0.000 0.435 370 A N 7.582 130.389 122.820 -0.021 0.000 2.366 370 A HA 0.757 5.078 4.320 0.000 0.000 0.272 370 A C -0.406 177.145 177.584 -0.056 0.000 1.135 370 A CA -0.225 51.791 52.037 -0.036 0.000 0.804 370 A CB 0.396 19.375 19.000 -0.034 0.000 1.064 370 A HN 0.682 nan 8.150 nan 0.000 0.499 371 L N 1.580 122.768 121.223 -0.059 0.000 2.375 371 L HA 0.584 4.925 4.340 0.000 0.000 0.268 371 L C 0.946 177.761 176.870 -0.091 0.000 1.058 371 L CA -0.770 54.031 54.840 -0.065 0.000 0.803 371 L CB 1.303 43.336 42.059 -0.045 0.000 1.212 371 L HN 0.767 nan 8.230 nan 0.000 0.451 372 A N 2.174 124.936 122.820 -0.096 0.000 2.491 372 A HA 0.407 4.727 4.320 0.000 0.000 0.261 372 A C -2.186 175.381 177.584 -0.028 0.000 1.101 372 A CA -0.951 51.012 52.037 -0.122 0.000 0.772 372 A CB -0.825 18.114 19.000 -0.101 0.000 1.043 372 A HN 0.418 nan 8.150 nan 0.000 0.501 373 P HA 0.090 nan 4.420 nan 0.000 0.266 373 P C 0.982 178.358 177.300 0.126 0.000 1.193 373 P CA 0.560 63.686 63.100 0.044 0.000 0.770 373 P CB 0.634 32.358 31.700 0.040 0.000 0.836 374 T N -1.521 113.067 114.554 0.056 0.000 2.975 374 T HA 0.182 4.532 4.350 0.000 0.000 0.257 374 T C 0.678 175.387 174.700 0.016 0.000 1.003 374 T CA -0.283 61.843 62.100 0.043 0.000 0.932 374 T CB 0.091 68.969 68.868 0.017 0.000 1.087 374 T HN 0.147 nan 8.240 nan 0.000 0.512 375 R N 2.473 122.972 120.500 -0.002 0.000 2.679 375 R HA 0.326 4.666 4.340 0.000 0.000 0.268 375 R C -2.640 173.668 176.300 0.013 0.000 1.044 375 R CA -1.489 54.600 56.100 -0.018 0.000 1.105 375 R CB -0.198 30.063 30.300 -0.065 0.000 0.989 375 R HN 0.256 nan 8.270 nan 0.000 0.447 376 P HA 0.071 nan 4.420 nan 0.000 0.271 376 P C 0.290 177.593 177.300 0.004 0.000 1.218 376 P CA 0.394 63.492 63.100 -0.004 0.000 0.780 376 P CB 0.832 32.530 31.700 -0.004 0.000 0.901 377 G N 1.234 110.020 108.800 -0.022 0.000 2.553 377 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 377 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 377 G C 0.526 175.389 174.900 -0.063 0.000 1.277 377 G CA 0.030 45.112 45.100 -0.030 0.000 0.910 377 G HN 0.564 nan 8.290 nan 0.000 0.576 378 L N 1.324 122.530 121.223 -0.029 0.000 2.079 378 L HA 0.308 4.648 4.340 0.000 0.000 0.210 378 L C 2.536 179.527 176.870 0.202 0.000 1.081 378 L CA 3.451 58.301 54.840 0.016 0.000 0.752 378 L CB -0.663 41.431 42.059 0.059 0.000 0.896 378 L HN 2.742 nan 8.230 nan 0.000 0.433 379 G N -1.744 107.136 108.800 0.133 0.000 2.141 379 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 379 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 379 G C 0.424 175.413 174.900 0.149 0.000 0.984 379 G CA 0.280 45.459 45.100 0.132 0.000 0.660 379 G HN 0.647 nan 8.290 nan 0.000 0.525 380 T N -0.962 113.675 114.554 0.138 0.000 2.932 380 T HA 0.831 5.181 4.350 0.000 0.000 0.318 380 T C -0.909 173.836 174.700 0.075 0.000 1.265 380 T CA 0.774 62.950 62.100 0.128 0.000 1.036 380 T CB 1.486 70.408 68.868 0.089 0.000 1.209 380 T HN 1.829 nan 8.240 nan 0.000 0.484 381 A N 3.135 125.976 122.820 0.035 0.000 2.515 381 A HA 0.794 5.114 4.320 0.000 0.000 0.298 381 A C -0.958 176.583 177.584 -0.071 0.000 1.059 381 A CA -0.740 51.296 52.037 -0.002 0.000 0.698 381 A CB 1.076 20.084 19.000 0.013 0.000 1.289 381 A HN 0.857 nan 8.150 nan 0.000 0.404 382 L N 1.709 122.867 121.223 -0.109 0.000 2.514 382 L HA 0.092 4.432 4.340 0.000 0.000 0.280 382 L C -0.015 176.754 176.870 -0.169 0.000 1.223 382 L CA 0.064 54.783 54.840 -0.201 0.000 0.864 382 L CB 0.117 42.030 42.059 -0.244 0.000 1.118 382 L HN 0.594 nan 8.230 nan 0.000 0.494 383 L N 5.073 126.164 121.223 -0.219 0.000 2.439 383 L HA 0.097 4.438 4.340 0.000 0.000 0.269 383 L C -0.940 175.814 176.870 -0.194 0.000 1.179 383 L CA -1.304 53.437 54.840 -0.165 0.000 0.828 383 L CB 0.414 42.405 42.059 -0.114 0.000 1.106 383 L HN 0.507 nan 8.230 nan 0.000 0.467 384 P HA -0.225 nan 4.420 nan 0.000 0.219 384 P C 1.100 178.378 177.300 -0.035 0.000 1.146 384 P CA 1.597 64.676 63.100 -0.035 0.000 0.808 384 P CB -0.232 31.479 31.700 0.018 0.000 0.779 385 H N -0.705 118.343 119.070 -0.037 0.000 2.529 385 H HA 0.051 4.607 4.556 0.000 0.000 0.277 385 H C 1.547 176.855 175.328 -0.033 0.000 0.999 385 H CA 0.440 56.471 56.048 -0.028 0.000 1.256 385 H CB -1.204 28.544 29.762 -0.024 0.000 1.402 385 H HN -0.078 nan 8.280 nan 0.000 0.566 386 V N 1.859 121.456 119.914 -0.529 0.000 2.380 386 V HA -0.286 3.834 4.120 0.000 0.000 0.251 386 V C 2.670 178.679 176.094 -0.142 0.000 1.063 386 V CA 2.230 64.295 62.300 -0.392 0.000 1.055 386 V CB -0.671 30.879 31.823 -0.455 0.000 0.657 386 V HN 0.371 nan 8.190 nan 0.000 0.455 387 R N 0.478 120.923 120.500 -0.092 0.000 2.189 387 R HA -0.071 4.269 4.340 0.000 0.000 0.223 387 R C 2.200 178.503 176.300 0.004 0.000 1.092 387 R CA 1.484 57.569 56.100 -0.025 0.000 0.989 387 R CB -0.312 29.980 30.300 -0.013 0.000 0.876 387 R HN 0.602 nan 8.270 nan 0.000 0.457 388 K N 0.716 121.126 120.400 0.017 0.000 2.372 388 K HA 0.188 4.508 4.320 0.000 0.000 0.200 388 K C 0.540 177.172 176.600 0.054 0.000 1.022 388 K CA 0.110 56.420 56.287 0.039 0.000 1.125 388 K CB -0.221 32.308 32.500 0.048 0.000 0.855 388 K HN 0.063 nan 8.250 nan 0.000 0.524 389 I N 2.000 122.605 120.570 0.058 0.000 2.752 389 I HA 0.116 4.286 4.170 0.000 0.000 0.287 389 I C 1.147 177.293 176.117 0.049 0.000 1.188 389 I CA -0.517 60.824 61.300 0.069 0.000 1.427 389 I CB 1.239 39.281 38.000 0.070 0.000 1.365 389 I HN 0.394 nan 8.210 nan 0.000 0.585 390 A N 5.291 128.137 122.820 0.044 0.000 2.561 390 A HA 0.322 4.642 4.320 0.000 0.000 0.251 390 A C 1.300 178.904 177.584 0.034 0.000 1.062 390 A CA 0.537 52.594 52.037 0.033 0.000 0.761 390 A CB -0.806 18.210 19.000 0.027 0.000 0.986 390 A HN 1.314 nan 8.150 nan 0.000 0.510 391 G N 1.236 110.054 108.800 0.029 0.000 2.153 391 G HA2 0.124 4.084 3.960 0.000 0.000 0.252 391 G HA3 0.124 4.084 3.960 0.000 0.000 0.252 391 G C 0.574 175.497 174.900 0.039 0.000 0.994 391 G CA 0.474 45.592 45.100 0.029 0.000 0.698 391 G HN 2.286 nan 8.290 nan 0.000 0.521 392 A N -0.420 122.427 122.820 0.045 0.000 2.520 392 A HA 0.549 4.869 4.320 0.000 0.000 0.245 392 A C 0.646 178.262 177.584 0.053 0.000 1.072 392 A CA 0.581 52.653 52.037 0.058 0.000 0.761 392 A CB 0.697 19.727 19.000 0.051 0.000 1.004 392 A HN 1.211 nan 8.150 nan 0.000 0.499 393 V N 4.320 124.274 119.914 0.067 0.000 2.348 393 V HA 0.357 4.477 4.120 0.000 0.000 0.270 393 V C -0.190 175.946 176.094 0.070 0.000 1.037 393 V CA -0.309 62.025 62.300 0.056 0.000 0.872 393 V CB 0.951 32.804 31.823 0.050 0.000 1.002 393 V HN 0.583 nan 8.190 nan 0.000 0.464 394 V N 6.453 126.396 119.914 0.048 0.000 2.407 394 V HA 0.586 4.706 4.120 0.000 0.000 0.291 394 V C 0.022 176.126 176.094 0.016 0.000 1.018 394 V CA -0.690 61.642 62.300 0.054 0.000 0.842 394 V CB 1.754 33.603 31.823 0.044 0.000 0.996 394 V HN 0.778 nan 8.190 nan 0.000 0.426 395 R N 3.118 123.628 120.500 0.017 0.000 2.686 395 R HA 0.725 5.065 4.340 0.000 0.000 0.286 395 R C -1.048 175.213 176.300 -0.065 0.000 0.969 395 R CA -0.705 55.310 56.100 -0.142 0.000 0.898 395 R CB 3.093 33.162 30.300 -0.384 0.000 1.183 395 R HN 0.751 nan 8.270 nan 0.000 0.456 396 E N 0.481 120.618 120.200 -0.105 0.000 2.314 396 E HA 0.410 4.760 4.350 0.000 0.000 0.272 396 E C -1.197 175.459 176.600 0.093 0.000 0.884 396 E CA -0.590 55.864 56.400 0.090 0.000 0.753 396 E CB 2.685 32.419 29.700 0.058 0.000 1.213 396 E HN 0.349 nan 8.360 nan 0.000 0.432 397 S N 0.515 116.337 115.700 0.202 0.000 2.568 397 S HA 0.856 5.326 4.470 0.000 0.000 0.293 397 S C 0.057 174.711 174.600 0.091 0.000 1.089 397 S CA -0.059 58.235 58.200 0.157 0.000 0.945 397 S CB 1.816 65.156 63.200 0.234 0.000 1.077 397 S HN 0.928 nan 8.310 nan 0.000 0.485 398 G N 0.916 109.752 108.800 0.059 0.000 2.499 398 G HA2 0.203 4.163 3.960 0.000 0.000 0.232 398 G HA3 0.203 4.163 3.960 0.000 0.000 0.232 398 G C -0.465 174.454 174.900 0.031 0.000 1.251 398 G CA -0.079 45.044 45.100 0.038 0.000 0.917 398 G HN 1.313 nan 8.290 nan 0.000 0.580 399 K N 1.134 121.548 120.400 0.024 0.000 2.540 399 K HA 0.779 5.099 4.320 0.000 0.000 0.218 399 K C -2.006 174.606 176.600 0.019 0.000 1.017 399 K CA -0.587 55.712 56.287 0.019 0.000 1.029 399 K CB 0.980 33.487 32.500 0.013 0.000 1.348 399 K HN 0.693 nan 8.250 nan 0.000 0.508 400 P HA 0.090 nan 4.420 nan 0.000 0.267 400 P C 0.192 177.502 177.300 0.016 0.000 1.200 400 P CA -0.421 62.693 63.100 0.023 0.000 0.772 400 P CB 0.567 32.282 31.700 0.026 0.000 0.855 401 R N 0.000 120.509 120.500 0.015 0.000 2.786 401 R HA 0.000 4.340 4.340 0.000 0.000 0.208 401 R CA 0.000 56.106 56.100 0.011 0.000 0.921 401 R CB 0.000 30.306 30.300 0.010 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535